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 3bb6_1_A DATA FIRST_RESID 2 DATA SEQUENCE LQIPQNYIHT RSTPFWNKQT APAGIFERHL DKGTRPGVYP RLSVXHGAVK DATA SEQUENCE YLGYADEHSA EPDQVILIEA GQFAVFPPEK WHNIEAXTDD TYFNIDFFVA DATA SEQUENCE PEVLXEGA 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 0.000 176.764 176.870 -0.176 0.000 1.165 2 L CA 0.000 54.768 54.840 -0.120 0.000 0.813 2 L CB 0.000 42.007 42.059 -0.087 0.000 0.961 3 Q N 2.492 122.135 119.800 -0.260 0.000 2.394 3 Q HA 0.670 5.010 4.340 -0.000 0.000 0.273 3 Q C -0.936 174.748 176.000 -0.527 0.000 1.089 3 Q CA -0.825 54.801 55.803 -0.296 0.000 0.812 3 Q CB 3.450 32.059 28.738 -0.215 0.000 1.353 3 Q HN 0.471 nan 8.270 nan 0.000 0.438 4 I N 2.932 123.159 120.570 -0.571 0.000 2.331 4 I HA 0.286 4.456 4.170 -0.000 0.000 0.292 4 I C -2.057 173.687 176.117 -0.621 0.000 0.998 4 I CA -2.081 58.734 61.300 -0.809 0.000 1.267 4 I CB 1.070 38.622 38.000 -0.747 0.000 1.386 4 I HN 0.284 nan 8.210 nan 0.000 0.476 5 P HA -0.021 nan 4.420 nan 0.000 0.266 5 P C 0.343 177.554 177.300 -0.150 0.000 1.186 5 P CA -0.020 62.873 63.100 -0.345 0.000 0.767 5 P CB 0.487 32.032 31.700 -0.260 0.000 0.820 6 Q N 1.704 121.466 119.800 -0.063 0.000 2.234 6 Q HA -0.198 4.142 4.340 -0.000 0.000 0.206 6 Q C 1.425 177.469 176.000 0.073 0.000 0.980 6 Q CA 1.428 57.223 55.803 -0.013 0.000 0.869 6 Q CB -0.285 28.445 28.738 -0.013 0.000 0.912 6 Q HN 0.574 nan 8.270 nan 0.000 0.436 7 N N -0.703 118.086 118.700 0.148 0.000 2.467 7 N HA -0.109 4.631 4.740 -0.000 0.000 0.184 7 N C -0.121 175.531 175.510 0.237 0.000 1.106 7 N CA 0.205 53.354 53.050 0.165 0.000 0.892 7 N CB -0.176 38.391 38.487 0.133 0.000 0.969 7 N HN 0.079 nan 8.380 nan 0.000 0.454 8 Y N 1.094 121.428 120.300 0.057 0.000 2.550 8 Y HA 0.150 4.700 4.550 -0.000 0.000 0.343 8 Y C 1.173 177.187 175.900 0.190 0.000 1.245 8 Y CA -0.494 57.681 58.100 0.124 0.000 1.462 8 Y CB 0.527 39.072 38.460 0.143 0.000 1.340 8 Y HN -0.082 nan 8.280 nan 0.000 0.604 9 I N 2.868 123.604 120.570 0.277 0.000 2.412 9 I HA 0.090 4.260 4.170 -0.000 0.000 0.296 9 I C 0.165 176.410 176.117 0.212 0.000 0.987 9 I CA -0.836 60.596 61.300 0.220 0.000 1.180 9 I CB 1.141 39.188 38.000 0.078 0.000 1.340 9 I HN 0.563 nan 8.210 nan 0.000 0.455 10 H N 5.588 124.685 119.070 0.044 0.000 2.878 10 H HA 0.120 4.676 4.556 -0.000 0.000 0.290 10 H C 0.579 175.774 175.328 -0.220 0.000 1.065 10 H CA 0.514 56.341 56.048 -0.368 0.000 1.477 10 H CB 1.141 30.688 29.762 -0.358 0.000 1.484 10 H HN 0.807 nan 8.280 nan 0.000 0.504 11 T N 1.944 116.211 114.554 -0.480 0.000 3.038 11 T HA 0.190 4.540 4.350 -0.000 0.000 0.244 11 T C 0.919 175.491 174.700 -0.212 0.000 1.016 11 T CA -0.253 61.715 62.100 -0.220 0.000 1.098 11 T CB 0.824 69.599 68.868 -0.154 0.000 0.954 11 T HN 0.524 nan 8.240 nan 0.000 0.469 12 R N -0.035 120.236 120.500 -0.382 0.000 2.680 12 R HA 0.595 4.935 4.340 -0.000 0.000 0.269 12 R C -2.005 174.235 176.300 -0.099 0.000 1.026 12 R CA -0.437 55.579 56.100 -0.138 0.000 0.889 12 R CB 2.201 32.445 30.300 -0.094 0.000 1.241 12 R HN 0.161 nan 8.270 nan 0.000 0.463 13 S N 1.149 116.867 115.700 0.030 0.000 2.594 13 S HA 0.399 4.869 4.470 -0.000 0.000 0.296 13 S C -0.763 173.777 174.600 -0.101 0.000 1.124 13 S CA -0.484 57.708 58.200 -0.014 0.000 1.011 13 S CB 1.354 64.564 63.200 0.018 0.000 1.016 13 S HN 0.626 nan 8.310 nan 0.000 0.485 14 T N 3.042 117.469 114.554 -0.212 0.000 2.874 14 T HA 0.678 5.028 4.350 -0.000 0.000 0.281 14 T C -2.471 171.840 174.700 -0.648 0.000 0.994 14 T CA -1.531 60.309 62.100 -0.433 0.000 1.015 14 T CB 0.954 69.333 68.868 -0.816 0.000 1.028 14 T HN 0.489 nan 8.240 nan 0.000 0.523 15 P HA 0.312 nan 4.420 nan 0.000 0.279 15 P C -0.566 176.221 177.300 -0.855 0.000 1.282 15 P CA -0.744 61.994 63.100 -0.603 0.000 0.788 15 P CB 0.341 31.889 31.700 -0.254 0.000 1.139 16 F N -0.369 119.373 119.950 -0.347 0.000 2.538 16 F HA 0.127 4.654 4.527 -0.000 0.000 0.371 16 F C 0.690 176.370 175.800 -0.201 0.000 1.087 16 F CA 0.915 58.770 58.000 -0.242 0.000 1.250 16 F CB -0.076 38.923 39.000 -0.001 0.000 1.110 16 F HN 0.206 nan 8.300 nan 0.000 0.570 17 W N 2.532 123.740 121.300 -0.153 0.000 2.962 17 W HA 0.363 5.023 4.660 -0.000 0.000 0.341 17 W C -0.658 175.703 176.519 -0.263 0.000 1.155 17 W CA -1.160 56.024 57.345 -0.269 0.000 1.165 17 W CB 1.683 30.914 29.460 -0.382 0.000 1.435 17 W HN 0.492 nan 8.180 nan 0.000 0.546 18 N N -0.787 118.072 118.700 0.265 0.000 3.038 18 N HA 0.358 5.098 4.740 -0.000 0.000 0.307 18 N C 0.402 176.147 175.510 0.391 0.000 1.441 18 N CA -0.764 52.495 53.050 0.347 0.000 0.772 18 N CB 1.249 39.878 38.487 0.238 0.000 1.651 18 N HN 0.185 nan 8.380 nan 0.000 0.593 19 K N -0.590 119.997 120.400 0.312 0.000 2.173 19 K HA -0.210 4.110 4.320 -0.000 0.000 0.207 19 K C 1.281 177.964 176.600 0.138 0.000 1.046 19 K CA 1.817 58.191 56.287 0.145 0.000 0.929 19 K CB -0.165 32.307 32.500 -0.046 0.000 0.720 19 K HN 0.546 nan 8.250 nan 0.000 0.453 20 Q N -0.729 119.143 119.800 0.120 0.000 2.204 20 Q HA -0.049 4.290 4.340 -0.000 0.000 0.198 20 Q C 2.050 178.083 176.000 0.056 0.000 0.946 20 Q CA 1.535 57.383 55.803 0.075 0.000 0.859 20 Q CB 0.328 29.095 28.738 0.048 0.000 0.946 20 Q HN 0.438 nan 8.270 nan 0.000 0.474 21 T N -1.826 112.765 114.554 0.062 0.000 3.067 21 T HA 0.317 4.667 4.350 -0.000 0.000 0.257 21 T C 0.792 175.309 174.700 -0.305 0.000 1.105 21 T CA 0.155 62.248 62.100 -0.011 0.000 1.104 21 T CB 0.135 69.080 68.868 0.128 0.000 0.925 21 T HN 0.151 nan 8.240 nan 0.000 0.498 22 A N 2.678 125.318 122.820 -0.300 0.000 2.371 22 A HA 0.590 4.910 4.320 -0.000 0.000 0.257 22 A C -2.433 174.821 177.584 -0.550 0.000 1.089 22 A CA -1.690 49.865 52.037 -0.803 0.000 0.794 22 A CB -0.203 18.705 19.000 -0.153 0.000 1.029 22 A HN 0.217 nan 8.150 nan 0.000 0.488 23 P HA 0.116 nan 4.420 nan 0.000 0.261 23 P C 0.878 178.011 177.300 -0.277 0.000 1.183 23 P CA 0.812 63.657 63.100 -0.425 0.000 0.761 23 P CB 0.782 32.223 31.700 -0.431 0.000 0.785 24 A N 4.892 127.658 122.820 -0.091 0.000 1.927 24 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 24 A C 2.282 179.867 177.584 0.001 0.000 1.185 24 A CA 2.301 54.380 52.037 0.070 0.000 0.639 24 A CB -1.753 17.280 19.000 0.054 0.000 0.820 24 A HN 0.623 nan 8.150 nan 0.000 0.451 25 G N -0.959 107.764 108.800 -0.128 0.000 2.586 25 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.215 25 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.215 25 G C 1.352 176.019 174.900 -0.388 0.000 1.128 25 G CA 0.747 45.739 45.100 -0.181 0.000 0.774 25 G HN 0.563 nan 8.290 nan 0.000 0.543 26 I N -0.666 119.578 120.570 -0.543 0.000 2.676 26 I HA 0.038 4.208 4.170 -0.000 0.000 0.259 26 I C 1.317 177.161 176.117 -0.455 0.000 1.194 26 I CA 0.566 61.457 61.300 -0.681 0.000 1.473 26 I CB 0.106 37.740 38.000 -0.609 0.000 1.096 26 I HN 0.153 nan 8.210 nan 0.000 0.443 27 F N 0.827 120.777 119.950 -0.001 0.000 2.797 27 F HA 0.161 4.688 4.527 -0.000 0.000 0.302 27 F C 0.897 176.727 175.800 0.050 0.000 1.130 27 F CA -0.014 58.017 58.000 0.051 0.000 1.387 27 F CB -0.277 38.751 39.000 0.047 0.000 1.107 27 F HN -0.043 nan 8.300 nan 0.000 0.577 28 E N 0.389 120.673 120.200 0.140 0.000 2.212 28 E HA 0.318 4.668 4.350 -0.000 0.000 0.270 28 E C -0.035 176.665 176.600 0.166 0.000 0.956 28 E CA -0.868 55.605 56.400 0.121 0.000 0.825 28 E CB 0.920 30.666 29.700 0.077 0.000 1.167 28 E HN 0.119 nan 8.360 nan 0.000 0.400 29 R N 2.560 123.117 120.500 0.095 0.000 2.480 29 R HA 0.054 4.394 4.340 -0.000 0.000 0.303 29 R C 0.514 176.951 176.300 0.229 0.000 0.985 29 R CA 0.588 56.730 56.100 0.071 0.000 1.051 29 R CB -0.102 30.133 30.300 -0.109 0.000 0.935 29 R HN 0.602 nan 8.270 nan 0.000 0.410 30 H N 0.776 119.802 119.070 -0.072 0.000 2.960 30 H HA 0.402 4.958 4.556 -0.000 0.000 0.323 30 H C -1.770 173.163 175.328 -0.658 0.000 1.326 30 H CA -1.113 54.801 56.048 -0.223 0.000 1.124 30 H CB 0.993 30.626 29.762 -0.215 0.000 1.853 30 H HN 0.290 nan 8.280 nan 0.000 0.536 31 L N 1.874 122.605 121.223 -0.819 0.000 2.333 31 L HA 0.306 4.646 4.340 -0.000 0.000 0.280 31 L C -0.759 175.976 176.870 -0.226 0.000 1.004 31 L CA -0.258 54.099 54.840 -0.805 0.000 0.820 31 L CB 1.237 42.622 42.059 -1.123 0.000 1.247 31 L HN 0.581 nan 8.230 nan 0.000 0.416 32 D N 4.164 124.565 120.400 0.001 0.000 2.487 32 D HA 0.022 4.662 4.640 -0.000 0.000 0.243 32 D C -0.082 176.239 176.300 0.036 0.000 1.154 32 D CA 0.495 54.596 54.000 0.169 0.000 0.876 32 D CB 0.532 41.499 40.800 0.279 0.000 1.161 32 D HN 0.321 nan 8.370 nan 0.000 0.478 33 K N 1.771 122.189 120.400 0.031 0.000 2.402 33 K HA 0.254 4.574 4.320 -0.000 0.000 0.279 33 K C 1.229 177.796 176.600 -0.056 0.000 1.082 33 K CA 0.444 56.714 56.287 -0.028 0.000 1.080 33 K CB 0.153 32.634 32.500 -0.031 0.000 0.899 33 K HN 0.703 nan 8.250 nan 0.000 0.469 34 G N 2.111 110.878 108.800 -0.055 0.000 2.175 34 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.244 34 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.244 34 G C 0.401 175.270 174.900 -0.052 0.000 0.982 34 G CA 0.267 45.330 45.100 -0.060 0.000 0.641 34 G HN 0.648 nan 8.290 nan 0.000 0.527 35 T N 0.857 115.388 114.554 -0.039 0.000 2.934 35 T HA 0.477 4.827 4.350 -0.000 0.000 0.306 35 T C 0.491 175.164 174.700 -0.044 0.000 1.042 35 T CA 1.308 63.391 62.100 -0.029 0.000 1.145 35 T CB 0.149 69.007 68.868 -0.016 0.000 0.982 35 T HN 1.302 nan 8.240 nan 0.000 0.544 36 R N 3.334 123.802 120.500 -0.053 0.000 2.774 36 R HA 0.447 4.787 4.340 -0.000 0.000 0.279 36 R C -3.272 172.982 176.300 -0.077 0.000 1.022 36 R CA -1.745 54.325 56.100 -0.050 0.000 0.855 36 R CB 0.371 30.649 30.300 -0.036 0.000 1.279 36 R HN 0.314 nan 8.270 nan 0.000 0.485 37 P HA 0.034 nan 4.420 nan 0.000 0.264 37 P C 0.403 177.675 177.300 -0.047 0.000 1.193 37 P CA 1.657 64.720 63.100 -0.061 0.000 0.763 37 P CB 0.734 32.432 31.700 -0.003 0.000 0.810 38 G N 1.528 110.287 108.800 -0.070 0.000 2.163 38 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.213 38 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.213 38 G C -0.280 174.677 174.900 0.095 0.000 0.991 38 G CA -0.198 44.967 45.100 0.110 0.000 0.653 38 G HN 0.537 nan 8.290 nan 0.000 0.518 39 V N 1.175 121.016 119.914 -0.122 0.000 2.325 39 V HA 0.582 4.702 4.120 -0.000 0.000 0.280 39 V C -0.772 175.261 176.094 -0.101 0.000 1.016 39 V CA -0.988 61.310 62.300 -0.003 0.000 0.818 39 V CB 0.752 32.573 31.823 -0.003 0.000 1.019 39 V HN 0.256 nan 8.190 nan 0.000 0.434 40 Y N 6.563 127.017 120.300 0.258 0.000 2.328 40 Y HA 0.576 5.126 4.550 -0.000 0.000 0.337 40 Y C -2.222 173.774 175.900 0.161 0.000 0.966 40 Y CA -2.638 55.561 58.100 0.165 0.000 1.136 40 Y CB 2.439 40.934 38.460 0.058 0.000 1.170 40 Y HN 0.402 nan 8.280 nan 0.000 0.470 41 P HA 0.364 nan 4.420 nan 0.000 0.292 41 P C -1.096 176.035 177.300 -0.281 0.000 1.283 41 P CA -0.847 62.171 63.100 -0.135 0.000 0.835 41 P CB 2.069 33.727 31.700 -0.070 0.000 1.017 42 R N 3.061 123.352 120.500 -0.350 0.000 2.439 42 R HA 0.537 4.877 4.340 -0.000 0.000 0.310 42 R C -1.258 174.837 176.300 -0.341 0.000 0.955 42 R CA -0.867 55.024 56.100 -0.348 0.000 0.853 42 R CB 0.968 31.136 30.300 -0.219 0.000 1.171 42 R HN 0.522 nan 8.270 nan 0.000 0.449 43 L N 3.603 124.593 121.223 -0.389 0.000 2.280 43 L HA 0.451 4.791 4.340 -0.000 0.000 0.287 43 L C -1.088 175.807 176.870 0.042 0.000 1.023 43 L CA -0.228 54.533 54.840 -0.131 0.000 0.819 43 L CB 1.786 43.802 42.059 -0.072 0.000 1.212 43 L HN 0.663 nan 8.230 nan 0.000 0.420 44 S N 4.206 119.983 115.700 0.129 0.000 2.454 44 S HA 0.575 5.045 4.470 -0.000 0.000 0.306 44 S C -0.297 174.449 174.600 0.243 0.000 1.100 44 S CA -0.636 57.679 58.200 0.191 0.000 1.087 44 S CB 1.886 65.183 63.200 0.160 0.000 1.019 44 S HN 0.540 nan 8.310 nan 0.000 0.480 48 G N 1.737 110.353 108.800 -0.306 0.000 2.509 48 G HA2 0.292 4.252 3.960 -0.000 0.000 0.256 48 G HA3 0.292 4.252 3.960 -0.000 0.000 0.256 48 G C -0.704 174.187 174.900 -0.015 0.000 1.152 48 G CA 0.375 45.442 45.100 -0.055 0.000 0.951 48 G HN 1.553 nan 8.290 nan 0.000 0.559 49 A N -2.345 120.515 122.820 0.066 0.000 2.594 49 A HA 0.770 5.090 4.320 -0.000 0.000 0.296 49 A C -0.994 176.643 177.584 0.088 0.000 1.061 49 A CA 0.444 52.517 52.037 0.059 0.000 0.689 49 A CB 1.709 20.727 19.000 0.030 0.000 1.280 49 A HN 1.987 nan 8.150 nan 0.000 0.406 50 V N 1.859 121.817 119.914 0.073 0.000 2.656 50 V HA 0.564 4.684 4.120 -0.000 0.000 0.307 50 V C -0.058 176.086 176.094 0.085 0.000 1.051 50 V CA -0.647 61.684 62.300 0.053 0.000 0.893 50 V CB 1.955 33.741 31.823 -0.062 0.000 0.999 50 V HN 0.908 nan 8.190 nan 0.000 0.426 51 K N 3.608 124.063 120.400 0.092 0.000 2.206 51 K HA 0.495 4.815 4.320 -0.000 0.000 0.264 51 K C -1.718 174.959 176.600 0.128 0.000 0.967 51 K CA -0.566 55.784 56.287 0.104 0.000 0.844 51 K CB 1.396 33.939 32.500 0.071 0.000 1.099 51 K HN 0.672 nan 8.250 nan 0.000 0.441 52 Y N 5.185 125.475 120.300 -0.017 0.000 2.341 52 Y HA 0.443 4.993 4.550 -0.000 0.000 0.337 52 Y C -1.611 174.213 175.900 -0.127 0.000 1.014 52 Y CA -0.856 57.163 58.100 -0.134 0.000 1.111 52 Y CB 0.964 39.218 38.460 -0.344 0.000 1.194 52 Y HN 0.456 nan 8.280 nan 0.000 0.462 53 L N 6.648 127.478 121.223 -0.656 0.000 2.376 53 L HA 0.653 4.993 4.340 -0.000 0.000 0.275 53 L C 0.132 176.474 176.870 -0.880 0.000 0.987 53 L CA -0.954 53.548 54.840 -0.564 0.000 0.828 53 L CB 1.879 43.737 42.059 -0.334 0.000 1.249 53 L HN 0.913 nan 8.230 nan 0.000 0.409 54 G N 1.829 110.233 108.800 -0.660 0.000 2.388 54 G HA2 0.641 4.601 3.960 -0.000 0.000 0.330 54 G HA3 0.641 4.601 3.960 -0.000 0.000 0.330 54 G C -1.597 173.057 174.900 -0.410 0.000 1.142 54 G CA -0.222 44.663 45.100 -0.358 0.000 0.908 54 G HN 0.324 nan 8.290 nan 0.000 0.473 55 Y N 0.438 120.762 120.300 0.039 0.000 2.485 55 Y HA 0.506 5.056 4.550 -0.000 0.000 0.345 55 Y C 1.256 177.209 175.900 0.088 0.000 0.998 55 Y CA -0.360 57.771 58.100 0.051 0.000 1.059 55 Y CB 2.284 40.762 38.460 0.029 0.000 1.234 55 Y HN 0.623 nan 8.280 nan 0.000 0.461 56 A N 1.227 124.165 122.820 0.196 0.000 1.940 56 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 56 A C 0.186 177.857 177.584 0.144 0.000 1.176 56 A CA 2.426 54.547 52.037 0.140 0.000 0.631 56 A CB -0.815 18.241 19.000 0.092 0.000 0.814 56 A HN 0.898 nan 8.150 nan 0.000 0.446 57 D N -4.901 115.562 120.400 0.105 0.000 2.692 57 D HA 0.229 4.868 4.640 -0.000 0.000 0.303 57 D C 0.332 176.401 176.300 -0.384 0.000 1.278 57 D CA -0.125 53.849 54.000 -0.043 0.000 0.852 57 D CB 0.013 40.770 40.800 -0.071 0.000 1.375 57 D HN -0.045 nan 8.370 nan 0.000 0.453 58 E N -1.449 118.135 120.200 -1.027 0.000 2.160 58 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 58 E C 0.461 176.368 176.600 -1.154 0.000 0.991 58 E CA 1.195 56.544 56.400 -1.752 0.000 0.810 58 E CB 0.011 28.371 29.700 -2.232 0.000 0.742 58 E HN 0.422 nan 8.360 nan 0.000 0.466 59 H N -0.711 118.103 119.070 -0.427 0.000 2.592 59 H HA 0.255 4.811 4.556 -0.000 0.000 0.279 59 H C 0.051 175.277 175.328 -0.171 0.000 1.089 59 H CA -0.125 55.754 56.048 -0.283 0.000 1.150 59 H CB 0.530 30.160 29.762 -0.219 0.000 1.575 59 H HN -0.079 nan 8.280 nan 0.000 0.547 60 S N 0.877 116.546 115.700 -0.052 0.000 2.558 60 S HA 0.120 4.590 4.470 -0.000 0.000 0.288 60 S C 1.542 176.178 174.600 0.060 0.000 1.318 60 S CA 0.259 58.487 58.200 0.048 0.000 1.056 60 S CB 1.275 64.560 63.200 0.143 0.000 0.853 60 S HN 0.539 nan 8.310 nan 0.000 0.505 61 A N 2.819 125.681 122.820 0.071 0.000 1.970 61 A HA 0.060 4.380 4.320 -0.000 0.000 0.216 61 A C 0.769 178.434 177.584 0.135 0.000 1.170 61 A CA 0.858 52.935 52.037 0.067 0.000 0.645 61 A CB 0.038 19.063 19.000 0.041 0.000 0.816 61 A HN 0.701 nan 8.150 nan 0.000 0.447 62 E N -0.611 119.688 120.200 0.164 0.000 2.343 62 E HA 0.426 4.776 4.350 -0.000 0.000 0.270 62 E C -2.933 173.736 176.600 0.116 0.000 0.895 62 E CA -2.280 54.212 56.400 0.153 0.000 0.767 62 E CB 1.614 31.351 29.700 0.062 0.000 1.248 62 E HN 0.126 nan 8.360 nan 0.000 0.440 63 P HA 0.171 nan 4.420 nan 0.000 0.277 63 P C -0.186 176.986 177.300 -0.213 0.000 1.240 63 P CA -0.182 62.607 63.100 -0.519 0.000 0.798 63 P CB 0.935 32.133 31.700 -0.837 0.000 0.979 64 D N -0.313 119.985 120.400 -0.171 0.000 2.440 64 D HA 0.089 4.729 4.640 -0.000 0.000 0.216 64 D C 0.111 176.381 176.300 -0.049 0.000 1.150 64 D CA 0.063 54.024 54.000 -0.065 0.000 0.832 64 D CB 0.248 41.042 40.800 -0.010 0.000 0.992 64 D HN 0.423 nan 8.370 nan 0.000 0.502 65 Q N 0.459 120.206 119.800 -0.088 0.000 2.280 65 Q HA 0.464 4.804 4.340 -0.000 0.000 0.259 65 Q C -2.206 173.793 176.000 -0.001 0.000 0.964 65 Q CA -0.611 55.190 55.803 -0.003 0.000 0.844 65 Q CB 2.239 31.031 28.738 0.089 0.000 1.334 65 Q HN -0.049 nan 8.270 nan 0.000 0.423 66 V N 5.581 125.511 119.914 0.027 0.000 2.487 66 V HA 0.613 4.733 4.120 -0.000 0.000 0.298 66 V C -0.532 175.613 176.094 0.085 0.000 1.028 66 V CA -0.506 61.817 62.300 0.039 0.000 0.860 66 V CB 1.664 33.485 31.823 -0.004 0.000 0.991 66 V HN 0.707 nan 8.190 nan 0.000 0.427 67 I N 5.576 126.235 120.570 0.148 0.000 2.478 67 I HA 0.415 4.585 4.170 -0.000 0.000 0.287 67 I C -1.095 175.093 176.117 0.119 0.000 1.042 67 I CA -0.655 60.717 61.300 0.121 0.000 1.067 67 I CB 2.105 40.183 38.000 0.130 0.000 1.233 67 I HN 0.404 nan 8.210 nan 0.000 0.431 68 L N 8.230 129.493 121.223 0.066 0.000 2.262 68 L HA 0.571 4.911 4.340 -0.000 0.000 0.288 68 L C -0.629 176.266 176.870 0.042 0.000 1.035 68 L CA -0.032 54.842 54.840 0.056 0.000 0.820 68 L CB 0.712 42.790 42.059 0.031 0.000 1.204 68 L HN 0.397 nan 8.230 nan 0.000 0.424 69 I N 5.041 125.648 120.570 0.062 0.000 2.312 69 I HA 0.344 4.514 4.170 -0.000 0.000 0.290 69 I C 0.175 176.309 176.117 0.029 0.000 1.008 69 I CA -0.434 60.891 61.300 0.042 0.000 1.226 69 I CB 0.888 38.936 38.000 0.080 0.000 1.371 69 I HN 0.585 nan 8.210 nan 0.000 0.468 70 E N 4.150 124.350 120.200 -0.001 0.000 2.239 70 E HA 0.604 4.954 4.350 -0.000 0.000 0.261 70 E C -0.219 176.370 176.600 -0.018 0.000 1.016 70 E CA -1.079 55.313 56.400 -0.013 0.000 0.882 70 E CB 1.364 31.046 29.700 -0.031 0.000 1.190 70 E HN 0.671 nan 8.360 nan 0.000 0.415 71 A N 0.313 123.105 122.820 -0.048 0.000 2.546 71 A HA 0.352 4.672 4.320 -0.000 0.000 0.243 71 A C 1.134 178.697 177.584 -0.035 0.000 1.063 71 A CA 0.975 52.977 52.037 -0.060 0.000 0.757 71 A CB -0.757 18.165 19.000 -0.131 0.000 0.991 71 A HN 0.825 nan 8.150 nan 0.000 0.503 72 G N 1.355 110.151 108.800 -0.006 0.000 2.195 72 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.246 72 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.246 72 G C 0.142 175.050 174.900 0.013 0.000 0.984 72 G CA 0.568 45.673 45.100 0.008 0.000 0.633 72 G HN 0.967 nan 8.290 nan 0.000 0.525 73 Q N -0.761 119.041 119.800 0.004 0.000 2.306 73 Q HA 0.797 5.137 4.340 -0.000 0.000 0.269 73 Q C -0.372 175.655 176.000 0.046 0.000 1.053 73 Q CA -0.830 54.941 55.803 -0.054 0.000 0.879 73 Q CB 1.930 30.608 28.738 -0.101 0.000 1.344 73 Q HN 0.756 nan 8.270 nan 0.000 0.464 74 F N -1.704 118.214 119.950 -0.054 0.000 2.662 74 F HA 0.915 5.441 4.527 -0.000 0.000 0.312 74 F C -1.805 173.914 175.800 -0.134 0.000 1.113 74 F CA -1.249 56.698 58.000 -0.088 0.000 0.951 74 F CB 1.221 40.163 39.000 -0.097 0.000 1.344 74 F HN 0.571 nan 8.300 nan 0.000 0.462 75 A N 1.357 124.235 122.820 0.096 0.000 2.520 75 A HA 0.735 5.055 4.320 -0.000 0.000 0.298 75 A C -2.044 175.360 177.584 -0.300 0.000 1.051 75 A CA -0.848 51.132 52.037 -0.096 0.000 0.690 75 A CB 1.605 20.555 19.000 -0.083 0.000 1.281 75 A HN 0.893 nan 8.150 nan 0.000 0.402 76 V N 2.588 122.370 119.914 -0.220 0.000 2.394 76 V HA 0.505 4.625 4.120 -0.000 0.000 0.282 76 V C -0.911 175.045 176.094 -0.229 0.000 1.031 76 V CA -0.226 61.899 62.300 -0.291 0.000 0.881 76 V CB 0.741 32.470 31.823 -0.156 0.000 0.982 76 V HN 0.644 nan 8.190 nan 0.000 0.451 77 F N 6.147 126.009 119.950 -0.147 0.000 2.397 77 F HA 0.534 5.061 4.527 -0.000 0.000 0.331 77 F C -1.782 173.986 175.800 -0.053 0.000 1.090 77 F CA -3.437 54.400 58.000 -0.271 0.000 1.065 77 F CB 0.522 39.294 39.000 -0.380 0.000 1.184 77 F HN 0.291 nan 8.300 nan 0.000 0.499 78 P HA 0.142 nan 4.420 nan 0.000 0.271 78 P C -2.657 174.690 177.300 0.079 0.000 1.216 78 P CA -1.090 62.099 63.100 0.149 0.000 0.771 78 P CB 0.499 32.271 31.700 0.119 0.000 0.864 79 P HA 0.101 nan 4.420 nan 0.000 0.276 79 P C -0.194 177.094 177.300 -0.019 0.000 1.244 79 P CA -0.014 63.050 63.100 -0.061 0.000 0.801 79 P CB 0.450 32.016 31.700 -0.224 0.000 1.006 80 E N -2.100 118.085 120.200 -0.025 0.000 2.476 80 E HA -0.232 4.118 4.350 -0.000 0.000 0.251 80 E C -0.034 176.571 176.600 0.009 0.000 1.130 80 E CA 0.694 57.079 56.400 -0.025 0.000 0.736 80 E CB -1.592 28.106 29.700 -0.002 0.000 1.298 80 E HN 0.483 nan 8.360 nan 0.000 0.400 81 K N 0.545 120.957 120.400 0.020 0.000 2.443 81 K HA 0.369 4.689 4.320 -0.000 0.000 0.252 81 K C -1.029 175.663 176.600 0.152 0.000 0.933 81 K CA -0.809 55.549 56.287 0.118 0.000 0.792 81 K CB 1.053 33.647 32.500 0.155 0.000 1.185 81 K HN 0.036 nan 8.250 nan 0.000 0.425 82 W N 5.182 126.564 121.300 0.136 0.000 2.210 82 W HA 0.143 4.803 4.660 -0.000 0.000 0.330 82 W C 0.804 177.416 176.519 0.155 0.000 1.334 82 W CA 0.845 58.221 57.345 0.051 0.000 1.227 82 W CB 0.429 29.864 29.460 -0.041 0.000 1.178 82 W HN 0.612 nan 8.180 nan 0.000 0.560 83 H N 0.203 119.272 119.070 -0.002 0.000 2.888 83 H HA 0.486 5.042 4.556 -0.000 0.000 0.267 83 H C -1.455 173.765 175.328 -0.179 0.000 1.482 83 H CA -1.179 54.795 56.048 -0.124 0.000 1.165 83 H CB 0.868 30.325 29.762 -0.508 0.000 1.866 83 H HN 0.464 nan 8.280 nan 0.000 0.599 84 N N -0.388 118.196 118.700 -0.193 0.000 3.265 84 N HA 0.421 5.161 4.740 -0.000 0.000 0.235 84 N C -1.198 174.322 175.510 0.016 0.000 1.343 84 N CA -0.574 52.480 53.050 0.007 0.000 0.904 84 N CB 1.780 40.336 38.487 0.115 0.000 1.492 84 N HN 0.826 nan 8.380 nan 0.000 0.504 85 I N -3.298 117.358 120.570 0.142 0.000 2.982 85 I HA 0.770 4.940 4.170 -0.000 0.000 0.312 85 I C -0.746 175.538 176.117 0.277 0.000 1.041 85 I CA -0.744 60.645 61.300 0.149 0.000 1.053 85 I CB 2.244 40.321 38.000 0.128 0.000 1.248 85 I HN 0.696 nan 8.210 nan 0.000 0.471 86 E N 2.188 122.520 120.200 0.221 0.000 2.278 86 E HA 0.635 4.985 4.350 -0.000 0.000 0.272 86 E C -1.227 175.467 176.600 0.158 0.000 0.890 86 E CA -0.788 55.743 56.400 0.217 0.000 0.770 86 E CB 2.236 32.009 29.700 0.121 0.000 1.212 86 E HN 0.922 nan 8.360 nan 0.000 0.415 90 D N 0.543 121.007 120.400 0.107 0.000 2.183 90 D HA -0.018 4.622 4.640 -0.000 0.000 0.203 90 D C 1.181 177.564 176.300 0.138 0.000 0.969 90 D CA 1.871 55.930 54.000 0.099 0.000 0.842 90 D CB -0.030 40.807 40.800 0.063 0.000 0.957 90 D HN 0.822 nan 8.370 nan 0.000 0.484 91 D N -0.316 120.183 120.400 0.165 0.000 2.328 91 D HA -0.034 4.606 4.640 -0.000 0.000 0.226 91 D C 0.225 176.738 176.300 0.354 0.000 1.066 91 D CA 0.014 54.122 54.000 0.181 0.000 0.861 91 D CB -0.524 40.329 40.800 0.089 0.000 0.912 91 D HN -0.219 nan 8.370 nan 0.000 0.521 92 T N 0.956 115.727 114.554 0.361 0.000 2.902 92 T HA 0.268 4.618 4.350 -0.000 0.000 0.301 92 T C -0.503 174.528 174.700 0.551 0.000 1.012 92 T CA 0.076 62.431 62.100 0.425 0.000 1.151 92 T CB -0.031 69.048 68.868 0.352 0.000 0.946 92 T HN 0.302 nan 8.240 nan 0.000 0.542 93 Y N 2.080 122.595 120.300 0.358 0.000 2.504 93 Y HA 0.722 5.272 4.550 -0.000 0.000 0.344 93 Y C -1.197 174.954 175.900 0.419 0.000 1.023 93 Y CA -2.383 55.903 58.100 0.310 0.000 1.020 93 Y CB 0.902 39.431 38.460 0.114 0.000 1.282 93 Y HN 0.581 nan 8.280 nan 0.000 0.454 94 F N 0.594 120.825 119.950 0.467 0.000 2.726 94 F HA 0.781 5.308 4.527 -0.000 0.000 0.324 94 F C -1.498 174.518 175.800 0.360 0.000 1.140 94 F CA -1.222 56.997 58.000 0.365 0.000 0.964 94 F CB 1.733 40.904 39.000 0.285 0.000 1.399 94 F HN 0.757 nan 8.300 nan 0.000 0.491 95 N N 0.080 118.930 118.700 0.251 0.000 2.610 95 N HA 0.571 5.311 4.740 -0.000 0.000 0.264 95 N C -2.072 173.422 175.510 -0.027 0.000 1.348 95 N CA -0.585 52.362 53.050 -0.172 0.000 0.819 95 N CB 2.497 40.656 38.487 -0.547 0.000 1.521 95 N HN 0.807 nan 8.380 nan 0.000 0.497 96 I N 0.322 120.770 120.570 -0.203 0.000 2.498 96 I HA 0.321 4.491 4.170 -0.000 0.000 0.290 96 I C -0.943 174.938 176.117 -0.393 0.000 1.032 96 I CA -0.750 60.403 61.300 -0.244 0.000 1.073 96 I CB 2.003 39.877 38.000 -0.210 0.000 1.251 96 I HN 0.330 nan 8.210 nan 0.000 0.426 97 D N 5.714 125.865 120.400 -0.415 0.000 2.256 97 D HA 0.482 5.122 4.640 -0.000 0.000 0.246 97 D C -1.087 174.853 176.300 -0.600 0.000 1.042 97 D CA -0.166 53.603 54.000 -0.384 0.000 0.841 97 D CB 2.487 43.226 40.800 -0.103 0.000 1.223 97 D HN 0.113 nan 8.370 nan 0.000 0.470 98 F N 1.166 120.825 119.950 -0.486 0.000 2.469 98 F HA 0.494 5.020 4.527 -0.000 0.000 0.332 98 F C -0.172 175.273 175.800 -0.591 0.000 1.103 98 F CA -0.797 57.020 58.000 -0.305 0.000 0.979 98 F CB 1.240 40.116 39.000 -0.206 0.000 1.137 98 F HN 0.141 nan 8.300 nan 0.000 0.463 99 F N 1.813 121.839 119.950 0.125 0.000 2.551 99 F HA 0.748 5.275 4.527 -0.000 0.000 0.316 99 F C -0.396 175.585 175.800 0.302 0.000 1.089 99 F CA -1.250 56.846 58.000 0.160 0.000 0.915 99 F CB 2.133 41.237 39.000 0.172 0.000 1.186 99 F HN 0.307 nan 8.300 nan 0.000 0.456 100 V N -0.191 119.941 119.914 0.364 0.000 2.925 100 V HA 0.950 5.070 4.120 -0.000 0.000 0.311 100 V C -0.379 175.528 176.094 -0.313 0.000 1.104 100 V CA -1.326 61.066 62.300 0.153 0.000 0.954 100 V CB 1.194 33.032 31.823 0.026 0.000 1.022 100 V HN 1.073 nan 8.190 nan 0.000 0.427 101 A N 3.878 126.216 122.820 -0.803 0.000 2.483 101 A HA 0.572 4.892 4.320 -0.000 0.000 0.238 101 A C -1.469 175.862 177.584 -0.422 0.000 1.070 101 A CA -0.477 50.901 52.037 -1.099 0.000 0.770 101 A CB -0.190 18.371 19.000 -0.731 0.000 1.008 101 A HN 0.852 nan 8.150 nan 0.000 0.497 102 P HA -0.125 nan 4.420 nan 0.000 0.216 102 P C 0.735 177.972 177.300 -0.106 0.000 1.153 102 P CA 1.518 64.533 63.100 -0.141 0.000 0.848 102 P CB 0.113 31.761 31.700 -0.087 0.000 0.787 103 E N -0.519 119.618 120.200 -0.104 0.000 2.265 103 E HA -0.120 4.230 4.350 -0.000 0.000 0.196 103 E C 1.747 178.310 176.600 -0.061 0.000 0.996 103 E CA 1.180 57.543 56.400 -0.063 0.000 0.832 103 E CB -1.048 28.626 29.700 -0.042 0.000 0.756 103 E HN 0.279 nan 8.360 nan 0.000 0.491 104 V N -2.069 117.794 119.914 -0.086 0.000 3.644 104 V HA 0.203 4.323 4.120 -0.000 0.000 0.267 104 V C 0.818 176.874 176.094 -0.063 0.000 1.277 104 V CA -0.328 61.933 62.300 -0.066 0.000 1.096 104 V CB -0.250 31.534 31.823 -0.066 0.000 0.828 104 V HN 0.083 nan 8.190 nan 0.000 0.446 108 G N 1.797 110.589 108.800 -0.013 0.000 2.634 108 G HA2 0.534 4.494 3.960 -0.000 0.000 0.255 108 G HA3 0.534 4.494 3.960 -0.000 0.000 0.255 108 G C 0.376 175.271 174.900 -0.008 0.000 1.205 108 G CA -0.182 44.912 45.100 -0.010 0.000 0.884 108 G HN 0.746 nan 8.290 nan 0.000 0.549 109 A N 0.000 122.816 122.820 -0.006 0.000 2.254 109 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 109 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 109 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 109 A HN 0.000 nan 8.150 nan 0.000 0.486