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 3lo3_1_O DATA FIRST_RESID -1 DATA SEQUENCE SNATAYIIVG LTPKDAEKLQ QYGARVASTL AKYSGEVLVK GSVEQLHGKF DATA SEQUENCE EHKAQVILEF PSREDAYNWY HSEEYQALIS TRDLGXDSQF QLIG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.611 174.600 0.019 0.000 1.055 -1 S CA 0.000 58.210 58.200 0.017 0.000 1.107 -1 S CB 0.000 63.212 63.200 0.020 0.000 0.593 0 N N 0.977 119.690 118.700 0.022 0.000 2.531 0 N HA 0.692 5.432 4.740 -0.000 0.000 0.290 0 N C -0.862 174.668 175.510 0.034 0.000 1.257 0 N CA -0.709 52.356 53.050 0.024 0.000 0.863 0 N CB 1.740 40.239 38.487 0.020 0.000 1.320 0 N HN 0.672 nan 8.380 nan 0.000 0.538 1 A N 0.768 123.609 122.820 0.036 0.000 2.621 1 A HA 0.388 4.708 4.320 -0.000 0.000 0.329 1 A C -0.016 177.597 177.584 0.048 0.000 1.458 1 A CA -0.591 51.477 52.037 0.050 0.000 1.052 1 A CB -1.066 17.962 19.000 0.047 0.000 1.142 1 A HN 0.622 nan 8.150 nan 0.000 0.523 2 T N 1.671 116.256 114.554 0.053 0.000 2.940 2 T HA 0.454 4.804 4.350 -0.000 0.000 0.309 2 T C 0.552 175.235 174.700 -0.029 0.000 1.056 2 T CA 0.535 62.618 62.100 -0.029 0.000 1.137 2 T CB 1.062 69.901 68.868 -0.049 0.000 0.976 2 T HN 0.960 nan 8.240 nan 0.000 0.547 3 A N 2.177 124.919 122.820 -0.130 0.000 2.330 3 A HA 0.793 5.113 4.320 -0.000 0.000 0.329 3 A C -1.416 176.056 177.584 -0.186 0.000 1.135 3 A CA -0.878 51.151 52.037 -0.013 0.000 0.817 3 A CB 0.964 20.002 19.000 0.063 0.000 1.269 3 A HN 0.823 nan 8.150 nan 0.000 0.469 4 Y N -0.334 120.080 120.300 0.191 0.000 2.433 4 Y HA 0.533 5.083 4.550 -0.000 0.000 0.337 4 Y C -0.383 175.630 175.900 0.188 0.000 1.026 4 Y CA -0.335 57.879 58.100 0.190 0.000 1.037 4 Y CB 2.109 40.620 38.460 0.085 0.000 1.245 4 Y HN 0.505 nan 8.280 nan 0.000 0.443 5 I N 4.940 125.739 120.570 0.382 0.000 2.362 5 I HA 0.403 4.573 4.170 -0.000 0.000 0.289 5 I C -0.669 175.546 176.117 0.163 0.000 0.994 5 I CA -0.467 61.001 61.300 0.279 0.000 1.158 5 I CB 1.066 39.295 38.000 0.381 0.000 1.315 5 I HN 0.464 nan 8.210 nan 0.000 0.451 6 I N 7.129 127.748 120.570 0.081 0.000 2.353 6 I HA 0.356 4.526 4.170 -0.000 0.000 0.293 6 I C -0.222 175.800 176.117 -0.159 0.000 0.992 6 I CA -0.800 60.490 61.300 -0.017 0.000 1.268 6 I CB 1.809 39.805 38.000 -0.007 0.000 1.387 6 I HN 0.293 nan 8.210 nan 0.000 0.478 7 V N 4.079 123.832 119.914 -0.270 0.000 2.540 7 V HA 0.874 4.994 4.120 -0.000 0.000 0.302 7 V C -0.137 175.824 176.094 -0.222 0.000 1.035 7 V CA -0.209 61.792 62.300 -0.497 0.000 0.873 7 V CB 1.494 32.701 31.823 -1.027 0.000 0.992 7 V HN 0.797 nan 8.190 nan 0.000 0.428 8 G N 6.947 115.626 108.800 -0.201 0.000 2.370 8 G HA2 0.665 4.625 3.960 -0.000 0.000 0.317 8 G HA3 0.665 4.625 3.960 -0.000 0.000 0.317 8 G C -0.851 173.644 174.900 -0.675 0.000 1.162 8 G CA -0.469 44.529 45.100 -0.170 0.000 0.922 8 G HN 1.344 nan 8.290 nan 0.000 0.454 9 L N 0.192 121.189 121.223 -0.377 0.000 2.341 9 L HA 0.972 5.312 4.340 -0.000 0.000 0.254 9 L C -0.940 175.999 176.870 0.115 0.000 1.040 9 L CA -1.034 53.694 54.840 -0.187 0.000 0.837 9 L CB 1.125 43.170 42.059 -0.023 0.000 1.425 9 L HN 0.331 nan 8.230 nan 0.000 0.414 10 T N 1.248 115.903 114.554 0.169 0.000 3.335 10 T HA 0.467 4.817 4.350 -0.000 0.000 0.321 10 T C -2.817 171.936 174.700 0.089 0.000 0.960 10 T CA -0.555 61.636 62.100 0.152 0.000 1.034 10 T CB 1.730 70.699 68.868 0.168 0.000 1.040 10 T HN 0.513 nan 8.240 nan 0.000 0.454 11 P HA 0.259 nan 4.420 nan 0.000 0.262 11 P C 0.240 177.563 177.300 0.039 0.000 1.199 11 P CA -0.053 63.081 63.100 0.056 0.000 0.763 11 P CB 1.006 32.739 31.700 0.054 0.000 0.790 12 K N 1.800 122.219 120.400 0.031 0.000 2.312 12 K HA 0.076 4.396 4.320 -0.000 0.000 0.230 12 K C 0.130 176.740 176.600 0.017 0.000 1.048 12 K CA 0.254 56.552 56.287 0.018 0.000 0.938 12 K CB -0.112 32.394 32.500 0.009 0.000 1.139 12 K HN 0.348 nan 8.250 nan 0.000 0.461 13 D N 0.190 120.599 120.400 0.015 0.000 2.428 13 D HA 0.245 4.885 4.640 -0.000 0.000 0.221 13 D C 0.484 176.801 176.300 0.027 0.000 1.123 13 D CA -0.129 53.881 54.000 0.016 0.000 0.869 13 D CB 1.378 42.183 40.800 0.009 0.000 1.032 13 D HN 0.358 nan 8.370 nan 0.000 0.506 14 A N 4.169 127.006 122.820 0.029 0.000 1.903 14 A HA -0.284 4.036 4.320 -0.000 0.000 0.219 14 A C 1.968 179.577 177.584 0.041 0.000 1.191 14 A CA 1.691 53.750 52.037 0.037 0.000 0.638 14 A CB -0.516 18.503 19.000 0.030 0.000 0.823 14 A HN 0.745 nan 8.150 nan 0.000 0.451 15 E N -0.372 119.847 120.200 0.032 0.000 2.047 15 E HA -0.229 4.121 4.350 -0.000 0.000 0.191 15 E C 2.007 178.632 176.600 0.041 0.000 0.987 15 E CA 1.626 58.046 56.400 0.033 0.000 0.799 15 E CB -0.204 29.509 29.700 0.022 0.000 0.752 15 E HN 0.423 nan 8.360 nan 0.000 0.449 16 K N 0.554 120.975 120.400 0.035 0.000 2.103 16 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 16 K C 2.134 178.779 176.600 0.076 0.000 1.048 16 K CA 0.864 57.174 56.287 0.039 0.000 0.930 16 K CB -0.487 32.022 32.500 0.015 0.000 0.716 16 K HN 0.113 nan 8.250 nan 0.000 0.444 17 L N 1.306 122.576 121.223 0.078 0.000 2.046 17 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 17 L C 2.354 179.324 176.870 0.167 0.000 1.077 17 L CA 1.789 56.707 54.840 0.130 0.000 0.747 17 L CB -0.647 41.474 42.059 0.102 0.000 0.896 17 L HN 0.359 nan 8.230 nan 0.000 0.432 18 Q N -1.049 118.815 119.800 0.106 0.000 2.170 18 Q HA -0.286 4.054 4.340 -0.000 0.000 0.203 18 Q C 2.182 178.231 176.000 0.083 0.000 0.976 18 Q CA 1.961 57.815 55.803 0.085 0.000 0.858 18 Q CB -0.220 28.552 28.738 0.056 0.000 0.907 18 Q HN 0.720 nan 8.270 nan 0.000 0.433 19 Q N -0.754 119.101 119.800 0.091 0.000 2.123 19 Q HA -0.181 4.159 4.340 -0.000 0.000 0.199 19 Q C 1.870 177.930 176.000 0.100 0.000 0.966 19 Q CA 1.230 57.078 55.803 0.075 0.000 0.845 19 Q CB -0.152 28.623 28.738 0.062 0.000 0.907 19 Q HN 0.565 nan 8.270 nan 0.000 0.439 20 Y N -0.010 120.301 120.300 0.019 0.000 2.114 20 Y HA -0.089 4.461 4.550 -0.000 0.000 0.284 20 Y C 1.995 177.935 175.900 0.066 0.000 1.143 20 Y CA 2.017 60.132 58.100 0.025 0.000 1.135 20 Y CB -0.839 37.639 38.460 0.029 0.000 0.980 20 Y HN 0.113 nan 8.280 nan 0.000 0.499 21 G N 0.106 108.864 108.800 -0.069 0.000 2.469 21 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.220 21 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.220 21 G C 1.788 176.624 174.900 -0.107 0.000 1.136 21 G CA 1.119 46.134 45.100 -0.143 0.000 0.759 21 G HN 0.661 nan 8.290 nan 0.000 0.562 22 A N 0.398 123.190 122.820 -0.046 0.000 1.969 22 A HA 0.077 4.397 4.320 -0.000 0.000 0.218 22 A C 2.453 180.018 177.584 -0.031 0.000 1.169 22 A CA 1.681 53.703 52.037 -0.024 0.000 0.635 22 A CB -0.233 18.767 19.000 0.000 0.000 0.810 22 A HN 0.287 nan 8.150 nan 0.000 0.445 23 R N -1.150 119.320 120.500 -0.051 0.000 2.200 23 R HA 0.142 4.482 4.340 -0.000 0.000 0.208 23 R C 1.836 178.125 176.300 -0.019 0.000 1.033 23 R CA 0.748 56.831 56.100 -0.029 0.000 1.000 23 R CB -0.519 29.767 30.300 -0.022 0.000 0.906 23 R HN 0.338 nan 8.270 nan 0.000 0.462 24 V N 0.473 120.330 119.914 -0.095 0.000 2.244 24 V HA -0.248 3.872 4.120 -0.000 0.000 0.244 24 V C 2.216 178.377 176.094 0.112 0.000 1.042 24 V CA 2.080 64.368 62.300 -0.019 0.000 1.006 24 V CB -0.750 30.933 31.823 -0.232 0.000 0.641 24 V HN 0.422 nan 8.190 nan 0.000 0.446 25 A N -0.066 122.777 122.820 0.037 0.000 1.940 25 A HA -0.312 4.008 4.320 -0.000 0.000 0.221 25 A C 2.419 180.047 177.584 0.074 0.000 1.190 25 A CA 2.782 54.840 52.037 0.035 0.000 0.647 25 A CB -0.952 18.049 19.000 0.001 0.000 0.821 25 A HN 0.597 nan 8.150 nan 0.000 0.457 26 S N -0.340 115.410 115.700 0.083 0.000 2.370 26 S HA -0.196 4.274 4.470 -0.000 0.000 0.226 26 S C 2.139 176.839 174.600 0.167 0.000 1.033 26 S CA 2.025 60.283 58.200 0.096 0.000 1.011 26 S CB -1.020 62.225 63.200 0.076 0.000 0.852 26 S HN 0.947 nan 8.310 nan 0.000 0.457 27 T N 0.406 115.114 114.554 0.257 0.000 2.915 27 T HA 0.075 4.425 4.350 -0.000 0.000 0.269 27 T C 1.627 176.657 174.700 0.550 0.000 1.071 27 T CA 0.530 62.881 62.100 0.419 0.000 1.132 27 T CB -0.405 68.775 68.868 0.521 0.000 0.878 27 T HN 0.089 nan 8.240 nan 0.000 0.479 28 L N 1.781 123.209 121.223 0.341 0.000 2.046 28 L HA 0.237 4.577 4.340 -0.000 0.000 0.208 28 L C 3.108 180.056 176.870 0.130 0.000 1.077 28 L CA 1.524 56.407 54.840 0.072 0.000 0.747 28 L CB -1.430 40.545 42.059 -0.140 0.000 0.896 28 L HN 0.407 nan 8.230 nan 0.000 0.432 29 A N -0.564 122.323 122.820 0.111 0.000 1.917 29 A HA -0.297 4.023 4.320 -0.000 0.000 0.219 29 A C 2.276 179.907 177.584 0.078 0.000 1.182 29 A CA 2.149 54.225 52.037 0.065 0.000 0.633 29 A CB -0.497 18.530 19.000 0.046 0.000 0.819 29 A HN 0.348 nan 8.150 nan 0.000 0.448 30 K N -1.202 119.270 120.400 0.120 0.000 2.097 30 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 30 K C 0.868 177.368 176.600 -0.167 0.000 1.049 30 K CA 1.492 57.751 56.287 -0.047 0.000 0.933 30 K CB -0.415 32.020 32.500 -0.109 0.000 0.717 30 K HN 0.691 nan 8.250 nan 0.000 0.442 31 Y N 0.350 120.749 120.300 0.165 0.000 2.571 31 Y HA 0.219 4.769 4.550 -0.000 0.000 0.275 31 Y C 0.004 176.009 175.900 0.174 0.000 1.179 31 Y CA -0.475 57.742 58.100 0.194 0.000 1.242 31 Y CB 0.090 38.730 38.460 0.300 0.000 1.126 31 Y HN -0.130 nan 8.280 nan 0.000 0.524 32 S N 0.305 116.100 115.700 0.158 0.000 3.581 32 S HA -0.187 4.283 4.470 -0.000 0.000 0.354 32 S C 0.894 175.463 174.600 -0.052 0.000 1.059 32 S CA 0.358 58.586 58.200 0.047 0.000 1.060 32 S CB -1.391 61.833 63.200 0.040 0.000 0.908 32 S HN 0.771 nan 8.310 nan 0.000 0.475 33 G N 0.378 109.102 108.800 -0.127 0.000 2.444 33 G HA2 0.530 4.490 3.960 -0.000 0.000 0.268 33 G HA3 0.530 4.490 3.960 -0.000 0.000 0.268 33 G C -0.352 174.212 174.900 -0.561 0.000 1.203 33 G CA -0.414 44.266 45.100 -0.700 0.000 0.835 33 G HN 0.438 nan 8.290 nan 0.000 0.543 34 E N 0.198 119.985 120.200 -0.688 0.000 2.321 34 E HA 0.239 4.589 4.350 -0.000 0.000 0.278 34 E C -1.184 175.189 176.600 -0.379 0.000 0.902 34 E CA -0.828 55.330 56.400 -0.404 0.000 0.758 34 E CB 2.768 32.303 29.700 -0.276 0.000 1.213 34 E HN 0.239 nan 8.360 nan 0.000 0.426 35 V N 4.264 124.030 119.914 -0.246 0.000 2.415 35 V HA -0.003 4.117 4.120 -0.000 0.000 0.267 35 V C 1.336 177.357 176.094 -0.122 0.000 1.042 35 V CA 0.367 62.564 62.300 -0.171 0.000 1.000 35 V CB 0.444 32.202 31.823 -0.108 0.000 1.015 35 V HN 0.765 nan 8.190 nan 0.000 0.478 36 L N 5.141 126.304 121.223 -0.099 0.000 2.131 36 L HA 0.214 4.554 4.340 -0.000 0.000 0.206 36 L C 0.603 177.453 176.870 -0.033 0.000 1.087 36 L CA 1.399 56.209 54.840 -0.050 0.000 0.767 36 L CB 0.890 42.953 42.059 0.007 0.000 0.917 36 L HN 0.547 nan 8.230 nan 0.000 0.441 37 V N -0.501 119.395 119.914 -0.031 0.000 3.279 37 V HA 0.332 4.452 4.120 -0.000 0.000 0.281 37 V C -2.005 174.078 176.094 -0.018 0.000 1.601 37 V CA -0.786 61.500 62.300 -0.023 0.000 1.044 37 V CB 2.368 34.179 31.823 -0.019 0.000 1.205 37 V HN 0.384 nan 8.190 nan 0.000 0.464 38 K N 3.089 123.483 120.400 -0.009 0.000 2.562 38 K HA 0.925 5.245 4.320 -0.000 0.000 0.267 38 K C -0.653 175.953 176.600 0.010 0.000 0.938 38 K CA -0.317 55.972 56.287 0.003 0.000 0.840 38 K CB 2.179 34.686 32.500 0.011 0.000 1.390 38 K HN 1.814 nan 8.250 nan 0.000 0.428 39 G N 0.375 109.187 108.800 0.020 0.000 2.377 39 G HA2 0.318 4.278 3.960 -0.000 0.000 0.297 39 G HA3 0.318 4.278 3.960 -0.000 0.000 0.297 39 G C -1.111 173.813 174.900 0.040 0.000 1.547 39 G CA -0.581 44.534 45.100 0.025 0.000 0.833 39 G HN 0.836 nan 8.290 nan 0.000 0.583 40 S N -1.089 114.638 115.700 0.044 0.000 2.584 40 S HA 0.592 5.062 4.470 -0.000 0.000 0.270 40 S C 0.127 174.763 174.600 0.059 0.000 1.346 40 S CA -0.540 57.696 58.200 0.060 0.000 1.018 40 S CB 1.723 64.954 63.200 0.052 0.000 0.899 40 S HN 1.157 nan 8.310 nan 0.000 0.542 41 V N 1.687 121.652 119.914 0.086 0.000 2.435 41 V HA 0.382 4.502 4.120 -0.000 0.000 0.290 41 V C 0.137 176.270 176.094 0.065 0.000 1.030 41 V CA -0.584 61.764 62.300 0.080 0.000 0.881 41 V CB 1.323 33.241 31.823 0.158 0.000 0.983 41 V HN 1.015 nan 8.190 nan 0.000 0.445 42 E N 3.985 124.205 120.200 0.034 0.000 2.081 42 E HA 0.306 4.656 4.350 -0.000 0.000 0.276 42 E C -0.459 176.156 176.600 0.025 0.000 0.950 42 E CA -0.680 55.738 56.400 0.031 0.000 0.776 42 E CB 1.036 30.747 29.700 0.019 0.000 1.094 42 E HN 0.656 nan 8.360 nan 0.000 0.402 43 Q N 3.700 123.527 119.800 0.044 0.000 2.286 43 Q HA 0.127 4.467 4.340 -0.000 0.000 0.267 43 Q C -0.151 175.869 176.000 0.033 0.000 1.028 43 Q CA 0.125 55.952 55.803 0.039 0.000 0.901 43 Q CB 0.668 29.445 28.738 0.065 0.000 1.183 43 Q HN 0.677 nan 8.270 nan 0.000 0.392 44 L N 1.231 122.475 121.223 0.035 0.000 2.966 44 L HA 0.518 4.858 4.340 -0.000 0.000 0.262 44 L C -0.257 176.689 176.870 0.127 0.000 1.165 44 L CA -0.126 54.748 54.840 0.056 0.000 0.978 44 L CB 0.014 42.094 42.059 0.035 0.000 1.337 44 L HN 0.665 nan 8.230 nan 0.000 0.563 45 H N -0.192 118.876 119.070 -0.004 0.000 3.151 45 H HA 0.481 5.037 4.556 -0.000 0.000 0.333 45 H C 0.152 175.488 175.328 0.013 0.000 1.093 45 H CA 0.127 56.176 56.048 0.002 0.000 1.342 45 H CB 1.659 31.417 29.762 -0.007 0.000 1.983 45 H HN 0.294 nan 8.280 nan 0.000 0.503 46 G N 3.971 112.374 108.800 -0.662 0.000 2.542 46 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.235 46 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.235 46 G C -1.291 173.506 174.900 -0.171 0.000 1.286 46 G CA -0.143 44.640 45.100 -0.528 0.000 0.904 46 G HN 0.647 nan 8.290 nan 0.000 0.577 47 K N -0.927 119.427 120.400 -0.078 0.000 2.435 47 K HA 0.706 5.026 4.320 -0.000 0.000 0.251 47 K C -1.791 174.901 176.600 0.153 0.000 0.954 47 K CA -0.643 55.658 56.287 0.024 0.000 0.820 47 K CB 2.783 35.281 32.500 -0.003 0.000 1.292 47 K HN 0.840 nan 8.250 nan 0.000 0.436 48 F N 1.815 121.747 119.950 -0.029 0.000 2.722 48 F HA 0.145 4.672 4.527 0.000 0.000 0.336 48 F C -0.599 175.194 175.800 -0.012 0.000 1.216 48 F CA -0.813 57.190 58.000 0.005 0.000 1.065 48 F CB 1.154 40.170 39.000 0.027 0.000 1.325 48 F HN 0.538 nan 8.300 nan 0.000 0.524 49 E N 4.054 123.975 120.200 -0.466 0.000 2.303 49 E HA 0.219 4.569 4.350 -0.000 0.000 0.211 49 E C -0.464 175.633 176.600 -0.838 0.000 1.223 49 E CA 0.124 56.218 56.400 -0.510 0.000 1.344 49 E CB -0.257 29.188 29.700 -0.426 0.000 1.299 49 E HN 0.408 nan 8.360 nan 0.000 0.441 50 H N -0.047 118.618 119.070 -0.675 0.000 2.949 50 H HA 0.335 4.891 4.556 -0.000 0.000 0.356 50 H C 0.526 175.777 175.328 -0.128 0.000 1.212 50 H CA -0.962 54.816 56.048 -0.449 0.000 1.136 50 H CB 1.526 30.920 29.762 -0.613 0.000 1.869 50 H HN -0.090 nan 8.280 nan 0.000 0.556 51 K N -0.014 120.468 120.400 0.136 0.000 2.276 51 K HA 0.382 4.702 4.320 -0.000 0.000 0.198 51 K C 0.557 177.257 176.600 0.166 0.000 1.052 51 K CA 0.330 56.692 56.287 0.125 0.000 0.984 51 K CB 0.961 33.512 32.500 0.085 0.000 0.836 51 K HN 0.526 nan 8.250 nan 0.000 0.490 52 A N 0.665 123.598 122.820 0.188 0.000 2.588 52 A HA 0.641 4.961 4.320 -0.000 0.000 0.290 52 A C -1.482 176.201 177.584 0.164 0.000 1.136 52 A CA -0.671 51.462 52.037 0.158 0.000 0.681 52 A CB 1.534 20.593 19.000 0.097 0.000 1.282 52 A HN 0.008 nan 8.150 nan 0.000 0.421 53 Q N -0.409 119.448 119.800 0.094 0.000 2.416 53 Q HA 0.637 4.977 4.340 -0.000 0.000 0.281 53 Q C -1.633 174.368 176.000 0.002 0.000 1.067 53 Q CA -0.789 55.040 55.803 0.045 0.000 0.809 53 Q CB 2.600 31.346 28.738 0.014 0.000 1.418 53 Q HN 0.601 nan 8.270 nan 0.000 0.411 54 V N 1.768 121.661 119.914 -0.035 0.000 2.876 54 V HA 0.579 4.699 4.120 -0.000 0.000 0.312 54 V C -0.604 175.464 176.094 -0.042 0.000 1.085 54 V CA -0.703 61.579 62.300 -0.031 0.000 0.945 54 V CB 2.359 34.173 31.823 -0.014 0.000 1.017 54 V HN 0.656 nan 8.190 nan 0.000 0.428 55 I N 4.571 125.127 120.570 -0.024 0.000 2.420 55 I HA 0.410 4.580 4.170 -0.000 0.000 0.282 55 I C -1.244 174.863 176.117 -0.015 0.000 1.019 55 I CA -0.403 60.903 61.300 0.009 0.000 1.130 55 I CB 1.617 39.630 38.000 0.023 0.000 1.262 55 I HN 0.368 nan 8.210 nan 0.000 0.454 56 L N 6.500 127.709 121.223 -0.024 0.000 2.309 56 L HA 0.458 4.798 4.340 -0.000 0.000 0.282 56 L C 0.134 176.828 176.870 -0.293 0.000 1.036 56 L CA -0.134 54.566 54.840 -0.233 0.000 0.806 56 L CB 1.263 43.142 42.059 -0.300 0.000 1.220 56 L HN 0.536 nan 8.230 nan 0.000 0.429 57 E N 2.557 122.381 120.200 -0.626 0.000 2.199 57 E HA 0.638 4.988 4.350 -0.000 0.000 0.269 57 E C -1.683 174.364 176.600 -0.921 0.000 0.899 57 E CA -0.504 55.505 56.400 -0.652 0.000 0.772 57 E CB 1.187 30.632 29.700 -0.424 0.000 1.155 57 E HN 0.370 nan 8.360 nan 0.000 0.408 58 F N 2.890 122.637 119.950 -0.339 0.000 2.588 58 F HA 0.389 4.916 4.527 -0.000 0.000 0.314 58 F C -1.653 174.044 175.800 -0.170 0.000 1.069 58 F CA -2.078 55.805 58.000 -0.195 0.000 0.931 58 F CB 2.016 40.945 39.000 -0.117 0.000 1.260 58 F HN 0.371 nan 8.300 nan 0.000 0.465 59 P HA -0.004 nan 4.420 nan 0.000 0.239 59 P C -0.172 177.160 177.300 0.053 0.000 1.184 59 P CA 0.849 63.971 63.100 0.037 0.000 0.760 59 P CB 0.313 32.039 31.700 0.044 0.000 0.884 60 S N -2.535 113.218 115.700 0.089 0.000 2.643 60 S HA 0.296 4.766 4.470 -0.000 0.000 0.266 60 S C 0.743 175.380 174.600 0.062 0.000 1.130 60 S CA -0.910 57.328 58.200 0.064 0.000 0.817 60 S CB 1.179 64.415 63.200 0.060 0.000 1.107 60 S HN -0.113 nan 8.310 nan 0.000 0.471 61 R N 0.539 121.066 120.500 0.045 0.000 2.075 61 R HA -0.011 4.329 4.340 -0.000 0.000 0.232 61 R C 1.787 178.112 176.300 0.042 0.000 1.126 61 R CA 1.734 57.854 56.100 0.034 0.000 0.963 61 R CB -0.448 29.869 30.300 0.029 0.000 0.858 61 R HN 0.802 nan 8.270 nan 0.000 0.435 62 E N 0.515 120.747 120.200 0.053 0.000 2.038 62 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 62 E C 1.597 178.278 176.600 0.134 0.000 1.000 62 E CA 1.629 58.082 56.400 0.089 0.000 0.803 62 E CB -0.112 29.634 29.700 0.076 0.000 0.750 62 E HN 0.477 nan 8.360 nan 0.000 0.448 63 D N 0.640 121.121 120.400 0.134 0.000 2.104 63 D HA -0.169 4.471 4.640 -0.000 0.000 0.194 63 D C 1.952 178.215 176.300 -0.061 0.000 0.994 63 D CA 1.303 55.427 54.000 0.206 0.000 0.830 63 D CB -0.262 40.706 40.800 0.280 0.000 0.959 63 D HN 0.130 nan 8.370 nan 0.000 0.452 64 A N 0.538 123.135 122.820 -0.371 0.000 1.917 64 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 64 A C 2.177 179.556 177.584 -0.343 0.000 1.182 64 A CA 1.515 52.928 52.037 -1.040 0.000 0.633 64 A CB -1.085 17.441 19.000 -0.790 0.000 0.819 64 A HN 0.377 nan 8.150 nan 0.000 0.448 65 Y N 0.886 121.080 120.300 -0.177 0.000 2.286 65 Y HA -0.115 4.435 4.550 0.000 0.000 0.293 65 Y C 2.009 177.918 175.900 0.016 0.000 1.124 65 Y CA 1.769 59.857 58.100 -0.020 0.000 1.178 65 Y CB -0.069 38.389 38.460 -0.003 0.000 1.010 65 Y HN 0.328 nan 8.280 nan 0.000 0.536 66 N N -0.381 118.359 118.700 0.067 0.000 2.331 66 N HA -0.172 4.568 4.740 -0.000 0.000 0.180 66 N C 1.294 176.450 175.510 -0.589 0.000 1.019 66 N CA 1.206 54.209 53.050 -0.078 0.000 0.881 66 N CB -0.854 37.741 38.487 0.179 0.000 0.972 66 N HN 0.617 nan 8.380 nan 0.000 0.435 67 W N 1.200 121.983 121.300 -0.861 0.000 2.352 67 W HA -0.199 4.461 4.660 -0.000 0.000 0.322 67 W C 2.189 178.396 176.519 -0.521 0.000 1.208 67 W CA 1.201 58.005 57.345 -0.900 0.000 1.286 67 W CB -1.139 28.023 29.460 -0.497 0.000 1.167 67 W HN 0.083 nan 8.180 nan 0.000 0.469 68 Y N 0.347 120.197 120.300 -0.750 0.000 2.241 68 Y HA -0.314 4.236 4.550 -0.000 0.000 0.286 68 Y C 2.111 177.539 175.900 -0.786 0.000 1.166 68 Y CA 2.701 60.169 58.100 -1.054 0.000 1.203 68 Y CB -0.675 37.383 38.460 -0.670 0.000 0.977 68 Y HN 0.140 nan 8.280 nan 0.000 0.529 69 H N -1.147 117.644 119.070 -0.465 0.000 2.551 69 H HA 0.184 4.740 4.556 -0.000 0.000 0.271 69 H C 0.987 176.149 175.328 -0.277 0.000 0.984 69 H CA 0.342 56.179 56.048 -0.350 0.000 1.164 69 H CB -0.009 29.547 29.762 -0.343 0.000 1.437 69 H HN 0.147 nan 8.280 nan 0.000 0.550 70 S N 0.181 115.727 115.700 -0.256 0.000 2.566 70 S HA -0.115 4.355 4.470 -0.000 0.000 0.280 70 S C 1.536 176.093 174.600 -0.072 0.000 1.343 70 S CA -0.227 57.906 58.200 -0.111 0.000 1.036 70 S CB 1.381 64.523 63.200 -0.097 0.000 0.866 70 S HN 0.578 nan 8.310 nan 0.000 0.526 71 E N 1.300 121.506 120.200 0.009 0.000 2.086 71 E HA -0.280 4.070 4.350 -0.000 0.000 0.200 71 E C 1.455 178.034 176.600 -0.036 0.000 1.012 71 E CA 2.006 58.400 56.400 -0.010 0.000 0.812 71 E CB -0.159 29.555 29.700 0.025 0.000 0.743 71 E HN 0.847 nan 8.360 nan 0.000 0.453 72 E N -0.486 119.720 120.200 0.010 0.000 2.072 72 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 72 E C 1.679 178.250 176.600 -0.050 0.000 0.985 72 E CA 1.249 57.656 56.400 0.011 0.000 0.801 72 E CB -0.458 29.297 29.700 0.092 0.000 0.750 72 E HN 0.433 nan 8.360 nan 0.000 0.452 73 Y N 1.099 121.259 120.300 -0.234 0.000 2.395 73 Y HA -0.069 4.481 4.550 0.000 0.000 0.293 73 Y C 1.853 177.481 175.900 -0.453 0.000 1.123 73 Y CA 0.882 58.750 58.100 -0.386 0.000 1.227 73 Y CB 0.285 38.268 38.460 -0.796 0.000 1.012 73 Y HN -0.068 nan 8.280 nan 0.000 0.552 74 Q N 0.134 119.693 119.800 -0.401 0.000 2.364 74 Q HA -0.107 4.233 4.340 -0.000 0.000 0.209 74 Q C 2.067 177.835 176.000 -0.387 0.000 0.977 74 Q CA 1.066 56.605 55.803 -0.440 0.000 0.885 74 Q CB -0.249 28.319 28.738 -0.283 0.000 0.941 74 Q HN 0.635 nan 8.270 nan 0.000 0.464 75 A N -0.316 122.312 122.820 -0.322 0.000 2.218 75 A HA 0.075 4.395 4.320 -0.000 0.000 0.209 75 A C 1.764 179.206 177.584 -0.237 0.000 1.168 75 A CA 0.150 52.051 52.037 -0.226 0.000 0.804 75 A CB -0.016 18.902 19.000 -0.138 0.000 0.834 75 A HN 0.286 nan 8.150 nan 0.000 0.482 76 L N -0.816 120.191 121.223 -0.360 0.000 2.585 76 L HA 0.183 4.523 4.340 -0.000 0.000 0.226 76 L C 1.842 178.543 176.870 -0.282 0.000 1.113 76 L CA 0.057 54.759 54.840 -0.230 0.000 0.876 76 L CB -0.285 41.689 42.059 -0.142 0.000 1.072 76 L HN 0.297 nan 8.230 nan 0.000 0.468 77 I N -0.186 120.132 120.570 -0.419 0.000 2.226 77 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 77 I C 2.569 178.532 176.117 -0.258 0.000 1.100 77 I CA 1.019 62.079 61.300 -0.399 0.000 1.374 77 I CB -0.257 37.494 38.000 -0.415 0.000 1.057 77 I HN 0.212 nan 8.210 nan 0.000 0.413 78 S N 0.247 115.830 115.700 -0.196 0.000 2.380 78 S HA -0.317 4.153 4.470 -0.000 0.000 0.229 78 S C 2.114 176.640 174.600 -0.123 0.000 1.050 78 S CA 2.615 60.735 58.200 -0.134 0.000 1.100 78 S CB -0.658 62.480 63.200 -0.103 0.000 0.984 78 S HN 0.634 nan 8.310 nan 0.000 0.434 79 T N 0.896 115.380 114.554 -0.117 0.000 3.043 79 T HA 0.035 4.385 4.350 -0.000 0.000 0.263 79 T C 1.747 176.373 174.700 -0.124 0.000 1.094 79 T CA 0.982 63.035 62.100 -0.077 0.000 1.127 79 T CB -0.156 68.699 68.868 -0.022 0.000 0.905 79 T HN 0.433 nan 8.240 nan 0.000 0.490 80 R N 0.483 120.826 120.500 -0.263 0.000 2.075 80 R HA -0.063 4.277 4.340 -0.000 0.000 0.232 80 R C 1.588 177.713 176.300 -0.291 0.000 1.126 80 R CA 1.904 57.697 56.100 -0.512 0.000 0.963 80 R CB -0.366 29.332 30.300 -1.004 0.000 0.858 80 R HN 0.297 nan 8.270 nan 0.000 0.435 81 D N 0.664 120.939 120.400 -0.207 0.000 2.264 81 D HA -0.120 4.520 4.640 -0.000 0.000 0.208 81 D C 1.826 178.079 176.300 -0.078 0.000 0.966 81 D CA 0.759 54.687 54.000 -0.119 0.000 0.864 81 D CB 0.054 40.793 40.800 -0.102 0.000 0.933 81 D HN 0.285 nan 8.370 nan 0.000 0.499 82 L N 0.157 121.332 121.223 -0.081 0.000 2.131 82 L HA 0.121 4.461 4.340 -0.000 0.000 0.206 82 L C 1.598 178.449 176.870 -0.032 0.000 1.087 82 L CA 0.588 55.400 54.840 -0.047 0.000 0.767 82 L CB -0.206 41.829 42.059 -0.041 0.000 0.917 82 L HN -0.024 nan 8.230 nan 0.000 0.441 86 S N 0.558 116.356 115.700 0.163 0.000 2.643 86 S HA 0.805 5.275 4.470 -0.000 0.000 0.270 86 S C -1.793 172.906 174.600 0.165 0.000 1.166 86 S CA -0.950 57.307 58.200 0.094 0.000 0.815 86 S CB 2.198 65.541 63.200 0.237 0.000 1.139 86 S HN 0.328 nan 8.310 nan 0.000 0.472 87 Q N 0.290 120.149 119.800 0.099 0.000 2.323 87 Q HA 0.700 5.040 4.340 -0.000 0.000 0.271 87 Q C -1.815 174.338 176.000 0.255 0.000 1.048 87 Q CA -0.577 55.348 55.803 0.203 0.000 0.792 87 Q CB 1.645 30.460 28.738 0.127 0.000 1.280 87 Q HN 0.615 nan 8.270 nan 0.000 0.441 88 F N 1.741 121.700 119.950 0.015 0.000 2.402 88 F HA 0.389 4.915 4.527 -0.000 0.000 0.355 88 F C -0.159 175.630 175.800 -0.018 0.000 1.123 88 F CA -0.879 57.130 58.000 0.014 0.000 1.021 88 F CB 1.886 40.877 39.000 -0.016 0.000 1.160 88 F HN 0.447 nan 8.300 nan 0.000 0.451 89 Q N 3.873 123.743 119.800 0.117 0.000 2.293 89 Q HA 0.468 4.808 4.340 -0.000 0.000 0.261 89 Q C -0.866 175.196 176.000 0.103 0.000 0.960 89 Q CA -0.400 55.458 55.803 0.091 0.000 0.882 89 Q CB 2.403 31.184 28.738 0.071 0.000 1.275 89 Q HN 0.575 nan 8.270 nan 0.000 0.445 90 L N 5.061 126.341 121.223 0.094 0.000 2.317 90 L HA 0.670 5.010 4.340 -0.000 0.000 0.281 90 L C -1.090 175.846 176.870 0.110 0.000 1.024 90 L CA -0.789 54.118 54.840 0.113 0.000 0.810 90 L CB 0.798 42.919 42.059 0.103 0.000 1.240 90 L HN 0.852 nan 8.230 nan 0.000 0.427 91 I N 1.997 122.652 120.570 0.142 0.000 2.619 91 I HA 0.927 5.097 4.170 -0.000 0.000 0.292 91 I C -0.624 175.590 176.117 0.162 0.000 1.100 91 I CA -0.289 61.090 61.300 0.130 0.000 1.043 91 I CB 2.206 40.273 38.000 0.113 0.000 1.239 91 I HN 0.669 nan 8.210 nan 0.000 0.420 92 G N 0.000 108.870 108.800 0.116 0.000 5.446 92 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 92 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 92 G CA 0.000 45.166 45.100 0.111 0.000 0.502 92 G HN 0.000 nan 8.290 nan 0.000 0.925