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 3lzv_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADN TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEICGHK AIGTVLVGPT PVNIIGRDLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.306 177.300 0.011 0.000 1.155 1 P CA 0.000 63.115 63.100 0.025 0.000 0.800 1 P CB 0.000 31.717 31.700 0.028 0.000 0.726 2 Q N 0.812 120.622 119.800 0.017 0.000 2.322 2 Q HA 0.694 5.045 4.340 0.020 0.000 0.265 2 Q C -1.187 174.824 176.000 0.019 0.000 0.985 2 Q CA -0.631 55.181 55.803 0.014 0.000 0.849 2 Q CB 0.974 29.724 28.738 0.020 0.000 1.274 2 Q HN 0.418 nan 8.270 nan 0.000 0.449 3 I N 3.317 123.893 120.570 0.010 0.000 2.355 3 I HA 0.200 4.381 4.170 0.020 0.000 0.288 3 I C 0.442 176.564 176.117 0.009 0.000 0.999 3 I CA -0.609 60.699 61.300 0.014 0.000 1.163 3 I CB 1.833 39.837 38.000 0.005 0.000 1.316 3 I HN 0.609 nan 8.210 nan 0.000 0.454 4 T N 5.922 120.495 114.554 0.032 0.000 2.855 4 T HA 0.245 4.607 4.350 0.020 0.000 0.314 4 T C 0.800 175.490 174.700 -0.017 0.000 1.077 4 T CA 0.260 62.370 62.100 0.016 0.000 1.095 4 T CB 0.431 69.392 68.868 0.154 0.000 0.987 4 T HN 0.483 nan 8.240 nan 0.000 0.546 5 L N 2.910 124.057 121.223 -0.127 0.000 2.857 5 L HA 0.263 4.615 4.340 0.020 0.000 0.249 5 L C 1.338 178.153 176.870 -0.091 0.000 1.172 5 L CA -0.349 54.421 54.840 -0.116 0.000 0.980 5 L CB -0.009 41.950 42.059 -0.166 0.000 1.299 5 L HN 0.789 nan 8.230 nan 0.000 0.535 6 W N 1.853 123.147 121.300 -0.010 0.000 2.350 6 W HA -0.155 4.516 4.660 0.019 0.000 0.289 6 W C 1.551 178.064 176.519 -0.010 0.000 1.215 6 W CA 0.897 58.236 57.345 -0.010 0.000 1.236 6 W CB 0.045 29.502 29.460 -0.007 0.000 1.130 6 W HN 0.058 nan 8.180 nan 0.000 0.541 7 K N 0.633 121.166 120.400 0.222 0.000 2.400 7 K HA 0.531 4.863 4.320 0.020 0.000 0.246 7 K C -0.316 176.324 176.600 0.067 0.000 0.995 7 K CA -1.052 55.309 56.287 0.123 0.000 0.840 7 K CB 0.467 33.029 32.500 0.104 0.000 1.293 7 K HN -0.061 nan 8.250 nan 0.000 0.445 8 R N 2.026 122.552 120.500 0.042 0.000 2.538 8 R HA 0.068 4.420 4.340 0.020 0.000 0.282 8 R C -1.837 174.475 176.300 0.019 0.000 1.009 8 R CA -1.061 55.051 56.100 0.021 0.000 1.063 8 R CB 0.362 30.671 30.300 0.014 0.000 0.945 8 R HN 0.498 nan 8.270 nan 0.000 0.414 9 P HA 0.038 nan 4.420 nan 0.000 0.237 9 P C -0.686 176.617 177.300 0.005 0.000 1.788 9 P CA 0.253 63.357 63.100 0.006 0.000 1.061 9 P CB 0.053 31.750 31.700 -0.005 0.000 1.967 10 L N 2.811 124.040 121.223 0.010 0.000 2.305 10 L HA 0.443 4.795 4.340 0.020 0.000 0.281 10 L C 0.899 177.775 176.870 0.010 0.000 1.085 10 L CA -0.692 54.153 54.840 0.008 0.000 0.813 10 L CB 1.406 43.470 42.059 0.009 0.000 1.157 10 L HN 0.106 nan 8.230 nan 0.000 0.436 11 V N -0.479 119.439 119.914 0.007 0.000 3.130 11 V HA 0.588 4.720 4.120 0.020 0.000 0.310 11 V C -0.087 176.013 176.094 0.010 0.000 1.158 11 V CA -0.669 61.638 62.300 0.011 0.000 1.029 11 V CB 1.962 33.792 31.823 0.010 0.000 1.057 11 V HN 0.618 nan 8.190 nan 0.000 0.436 12 T N 4.140 118.702 114.554 0.014 0.000 2.869 12 T HA 0.676 5.037 4.350 0.020 0.000 0.295 12 T C 0.003 174.712 174.700 0.014 0.000 0.987 12 T CA 0.245 62.352 62.100 0.012 0.000 1.109 12 T CB 0.398 69.274 68.868 0.013 0.000 0.932 12 T HN 0.965 nan 8.240 nan 0.000 0.518 13 I N 0.061 120.636 120.570 0.008 0.000 3.002 13 I HA 0.807 4.989 4.170 0.020 0.000 0.310 13 I C -0.538 175.581 176.117 0.004 0.000 1.087 13 I CA -1.533 59.772 61.300 0.009 0.000 1.017 13 I CB 2.330 40.333 38.000 0.005 0.000 1.226 13 I HN 0.390 nan 8.210 nan 0.000 0.443 14 R N 3.674 124.176 120.500 0.004 0.000 2.561 14 R HA 0.778 5.130 4.340 0.020 0.000 0.297 14 R C -1.862 174.434 176.300 -0.007 0.000 0.969 14 R CA -0.707 55.392 56.100 -0.002 0.000 0.879 14 R CB 2.064 32.364 30.300 -0.000 0.000 1.178 14 R HN 0.894 nan 8.270 nan 0.000 0.445 15 I N 3.029 123.589 120.570 -0.017 0.000 2.548 15 I HA 0.379 4.560 4.170 0.020 0.000 0.287 15 I C 0.298 176.396 176.117 -0.033 0.000 1.103 15 I CA 0.047 61.332 61.300 -0.026 0.000 1.049 15 I CB 1.938 39.917 38.000 -0.035 0.000 1.232 15 I HN 0.876 nan 8.210 nan 0.000 0.429 16 G N 5.045 113.827 108.800 -0.030 0.000 2.395 16 G HA2 -0.137 3.835 3.960 0.020 0.000 0.300 16 G HA3 -0.137 3.835 3.960 0.020 0.000 0.300 16 G C 1.058 175.944 174.900 -0.024 0.000 0.998 16 G CA 0.598 45.680 45.100 -0.030 0.000 1.046 16 G HN 2.114 nan 8.290 nan 0.000 0.513 17 G N -1.623 107.167 108.800 -0.017 0.000 2.200 17 G HA2 -0.324 3.648 3.960 0.020 0.000 0.267 17 G HA3 -0.324 3.648 3.960 0.020 0.000 0.267 17 G C 0.415 175.306 174.900 -0.016 0.000 0.993 17 G CA 1.057 46.149 45.100 -0.014 0.000 0.701 17 G HN 1.053 nan 8.290 nan 0.000 0.524 18 Q N -0.612 119.175 119.800 -0.021 0.000 2.296 18 Q HA 0.555 4.906 4.340 0.020 0.000 0.257 18 Q C -0.243 175.747 176.000 -0.016 0.000 0.942 18 Q CA -0.462 55.329 55.803 -0.021 0.000 0.939 18 Q CB 1.701 30.421 28.738 -0.029 0.000 1.198 18 Q HN 0.253 nan 8.270 nan 0.000 0.429 19 L N 2.767 123.983 121.223 -0.012 0.000 2.264 19 L HA 0.432 4.784 4.340 0.020 0.000 0.289 19 L C 0.311 177.176 176.870 -0.008 0.000 1.044 19 L CA 0.354 55.190 54.840 -0.008 0.000 0.807 19 L CB 1.074 43.131 42.059 -0.004 0.000 1.192 19 L HN 0.601 nan 8.230 nan 0.000 0.425 20 K N 2.104 122.499 120.400 -0.007 0.000 2.443 20 K HA 0.780 5.111 4.320 0.020 0.000 0.251 20 K C -0.652 175.946 176.600 -0.004 0.000 0.972 20 K CA -0.835 55.447 56.287 -0.008 0.000 0.833 20 K CB 1.392 33.885 32.500 -0.013 0.000 1.317 20 K HN 0.432 nan 8.250 nan 0.000 0.441 21 E N 0.431 120.629 120.200 -0.003 0.000 2.227 21 E HA 0.653 5.015 4.350 0.020 0.000 0.282 21 E C -0.756 175.842 176.600 -0.003 0.000 1.015 21 E CA -0.391 56.008 56.400 -0.001 0.000 0.823 21 E CB 1.573 31.273 29.700 -0.000 0.000 1.081 21 E HN 0.824 nan 8.360 nan 0.000 0.396 22 A N 2.903 125.722 122.820 -0.001 0.000 2.498 22 A HA 0.554 4.885 4.320 0.020 0.000 0.298 22 A C -1.342 176.241 177.584 -0.003 0.000 1.075 22 A CA -0.728 51.307 52.037 -0.003 0.000 0.714 22 A CB 1.199 20.196 19.000 -0.004 0.000 1.299 22 A HN 0.434 nan 8.150 nan 0.000 0.407 23 L N 1.356 122.575 121.223 -0.005 0.000 2.276 23 L HA 0.499 4.851 4.340 0.020 0.000 0.286 23 L C -0.898 175.967 176.870 -0.009 0.000 1.061 23 L CA -0.469 54.367 54.840 -0.007 0.000 0.807 23 L CB 0.876 42.930 42.059 -0.009 0.000 1.177 23 L HN 0.569 nan 8.230 nan 0.000 0.429 24 L N 5.275 126.492 121.223 -0.010 0.000 2.407 24 L HA 0.268 4.620 4.340 0.020 0.000 0.282 24 L C -0.363 176.497 176.870 -0.016 0.000 1.110 24 L CA 0.388 55.220 54.840 -0.014 0.000 0.863 24 L CB -0.080 41.969 42.059 -0.016 0.000 1.207 24 L HN 0.518 nan 8.230 nan 0.000 0.454 25 D N 1.153 121.544 120.400 -0.016 0.000 2.420 25 D HA 0.147 4.798 4.640 0.020 0.000 0.255 25 D C 1.196 177.486 176.300 -0.017 0.000 1.185 25 D CA -0.100 53.890 54.000 -0.018 0.000 0.904 25 D CB 1.226 42.015 40.800 -0.018 0.000 1.102 25 D HN 0.582 nan 8.370 nan 0.000 0.534 26 T N -0.278 114.265 114.554 -0.018 0.000 2.962 26 T HA 0.004 4.366 4.350 0.020 0.000 0.270 26 T C 1.814 176.505 174.700 -0.015 0.000 1.088 26 T CA 0.842 62.934 62.100 -0.014 0.000 1.127 26 T CB -0.014 68.847 68.868 -0.011 0.000 0.883 26 T HN 0.290 nan 8.240 nan 0.000 0.493 27 G N 0.938 109.725 108.800 -0.021 0.000 2.598 27 G HA2 0.410 4.381 3.960 0.020 0.000 0.215 27 G HA3 0.410 4.381 3.960 0.020 0.000 0.215 27 G C 0.531 175.417 174.900 -0.023 0.000 1.131 27 G CA 0.120 45.206 45.100 -0.024 0.000 0.785 27 G HN 0.850 nan 8.290 nan 0.000 0.539 28 A N 0.446 123.254 122.820 -0.019 0.000 2.260 28 A HA 0.523 4.855 4.320 0.020 0.000 0.314 28 A C 0.692 178.271 177.584 -0.009 0.000 1.257 28 A CA -0.476 51.550 52.037 -0.018 0.000 0.871 28 A CB 0.801 19.791 19.000 -0.017 0.000 1.166 28 A HN 0.042 nan 8.150 nan 0.000 0.522 29 D N 1.479 121.875 120.400 -0.006 0.000 2.144 29 D HA -0.052 4.600 4.640 0.020 0.000 0.200 29 D C -0.008 176.297 176.300 0.008 0.000 0.978 29 D CA 1.675 55.676 54.000 0.002 0.000 0.833 29 D CB 0.089 40.893 40.800 0.007 0.000 0.961 29 D HN 0.725 nan 8.370 nan 0.000 0.470 30 N N -1.329 117.376 118.700 0.008 0.000 2.235 30 N HA 0.229 4.981 4.740 0.020 0.000 0.293 30 N C -1.208 174.310 175.510 0.013 0.000 1.083 30 N CA -0.412 52.648 53.050 0.016 0.000 0.801 30 N CB 2.133 40.636 38.487 0.026 0.000 1.559 30 N HN -0.319 nan 8.380 nan 0.000 0.472 31 T N 0.940 115.504 114.554 0.017 0.000 2.902 31 T HA 0.203 4.565 4.350 0.020 0.000 0.301 31 T C -0.520 174.192 174.700 0.019 0.000 1.012 31 T CA 0.160 62.268 62.100 0.015 0.000 1.151 31 T CB 0.335 69.213 68.868 0.016 0.000 0.946 31 T HN 0.206 nan 8.240 nan 0.000 0.542 32 V N 6.032 125.952 119.914 0.011 0.000 2.623 32 V HA 0.601 4.732 4.120 0.020 0.000 0.304 32 V C -1.120 174.976 176.094 0.003 0.000 1.054 32 V CA -0.817 61.490 62.300 0.012 0.000 0.882 32 V CB 1.331 33.158 31.823 0.008 0.000 1.002 32 V HN 0.757 nan 8.190 nan 0.000 0.424 33 L N 4.677 125.902 121.223 0.002 0.000 2.334 33 L HA 0.630 4.982 4.340 0.020 0.000 0.272 33 L C 0.368 177.229 176.870 -0.014 0.000 1.020 33 L CA -0.820 54.014 54.840 -0.010 0.000 0.812 33 L CB 1.782 43.829 42.059 -0.020 0.000 1.264 33 L HN 0.591 nan 8.230 nan 0.000 0.439 34 E N 0.752 120.941 120.200 -0.019 0.000 2.459 34 E HA -0.062 4.300 4.350 0.020 0.000 0.264 34 E C -0.332 176.250 176.600 -0.030 0.000 1.055 34 E CA -0.037 56.350 56.400 -0.021 0.000 0.957 34 E CB 0.443 30.131 29.700 -0.020 0.000 0.952 34 E HN 0.360 nan 8.360 nan 0.000 0.448 35 E N 3.083 123.265 120.200 -0.030 0.000 2.652 35 E HA -0.054 4.308 4.350 0.020 0.000 0.255 35 E C -0.735 175.837 176.600 -0.047 0.000 0.952 35 E CA 0.865 57.242 56.400 -0.039 0.000 0.947 35 E CB 0.100 29.779 29.700 -0.035 0.000 0.912 35 E HN 0.420 nan 8.360 nan 0.000 0.489 36 M N 2.458 122.019 119.600 -0.064 0.000 2.534 36 M HA 0.407 4.899 4.480 0.020 0.000 0.280 36 M C -1.240 174.997 176.300 -0.105 0.000 1.217 36 M CA -1.013 54.239 55.300 -0.079 0.000 0.893 36 M CB 1.572 34.119 32.600 -0.089 0.000 1.730 36 M HN 0.181 nan 8.290 nan 0.000 0.483 37 N N 2.264 120.911 118.700 -0.090 0.000 3.083 37 N HA 0.500 5.251 4.740 0.020 0.000 0.260 37 N C -1.566 173.875 175.510 -0.115 0.000 1.163 37 N CA -0.211 52.793 53.050 -0.076 0.000 1.060 37 N CB 0.135 38.605 38.487 -0.029 0.000 1.345 37 N HN 0.692 nan 8.380 nan 0.000 0.515 38 L N 2.363 123.421 121.223 -0.275 0.000 2.436 38 L HA 0.443 4.795 4.340 0.020 0.000 0.265 38 L C -1.457 175.345 176.870 -0.114 0.000 1.168 38 L CA -1.619 53.017 54.840 -0.340 0.000 0.815 38 L CB 0.379 41.968 42.059 -0.784 0.000 1.109 38 L HN 0.342 nan 8.230 nan 0.000 0.462 39 P HA 0.362 nan 4.420 nan 0.000 0.274 39 P C -0.039 177.374 177.300 0.188 0.000 1.246 39 P CA 0.088 63.237 63.100 0.083 0.000 0.795 39 P CB 1.010 32.737 31.700 0.045 0.000 1.006 40 G N -1.661 107.273 108.800 0.223 0.000 2.592 40 G HA2 0.332 4.304 3.960 0.020 0.000 0.684 40 G HA3 0.332 4.304 3.960 0.020 0.000 0.684 40 G C -0.547 174.541 174.900 0.314 0.000 1.291 40 G CA -0.264 44.976 45.100 0.233 0.000 0.891 40 G HN 0.673 nan 8.290 nan 0.000 0.544 41 K N -0.314 120.207 120.400 0.201 0.000 2.107 41 K HA 0.816 5.148 4.320 0.020 0.000 0.251 41 K C 0.366 177.034 176.600 0.113 0.000 1.012 41 K CA 0.592 56.932 56.287 0.089 0.000 0.920 41 K CB 0.846 33.330 32.500 -0.027 0.000 1.033 41 K HN 1.978 nan 8.250 nan 0.000 0.478 42 W N -0.404 120.771 121.300 -0.209 0.000 3.075 42 W HA 0.617 5.286 4.660 0.015 0.000 0.334 42 W C -1.246 175.154 176.519 -0.199 0.000 1.243 42 W CA -1.022 56.112 57.345 -0.351 0.000 1.170 42 W CB 0.767 29.736 29.460 -0.819 0.000 1.452 42 W HN 0.603 nan 8.180 nan 0.000 0.572 43 K N 1.974 122.429 120.400 0.092 0.000 2.316 43 K HA 0.536 4.868 4.320 0.020 0.000 0.251 43 K C -2.671 174.096 176.600 0.279 0.000 0.934 43 K CA -1.811 54.495 56.287 0.032 0.000 0.802 43 K CB 2.533 35.037 32.500 0.007 0.000 1.171 43 K HN -0.001 nan 8.250 nan 0.000 0.426 44 P HA 0.243 nan 4.420 nan 0.000 0.284 44 P C -1.170 176.215 177.300 0.142 0.000 1.253 44 P CA -0.432 62.841 63.100 0.288 0.000 0.800 44 P CB 1.053 32.921 31.700 0.279 0.000 0.961 45 K N 1.858 122.331 120.400 0.121 0.000 2.495 45 K HA 0.650 4.981 4.320 0.020 0.000 0.268 45 K C -0.637 176.023 176.600 0.101 0.000 1.008 45 K CA -0.923 55.420 56.287 0.094 0.000 0.882 45 K CB 2.140 34.693 32.500 0.089 0.000 1.443 45 K HN 0.393 nan 8.250 nan 0.000 0.447 46 M N 2.408 122.081 119.600 0.121 0.000 2.395 46 M HA 0.510 5.002 4.480 0.020 0.000 0.307 46 M C -1.067 175.422 176.300 0.315 0.000 1.091 46 M CA -0.745 54.675 55.300 0.200 0.000 0.919 46 M CB 1.803 34.493 32.600 0.150 0.000 1.662 46 M HN 0.542 nan 8.290 nan 0.000 0.440 47 I N -0.428 120.315 120.570 0.288 0.000 2.646 47 I HA 1.022 5.204 4.170 0.020 0.000 0.299 47 I C -0.301 175.671 176.117 -0.241 0.000 1.036 47 I CA -0.847 60.527 61.300 0.124 0.000 1.074 47 I CB 2.130 40.142 38.000 0.020 0.000 1.258 47 I HN 0.659 nan 8.210 nan 0.000 0.430 48 G N 1.851 110.168 108.800 -0.806 0.000 2.482 48 G HA2 0.776 4.747 3.960 0.020 0.000 0.317 48 G HA3 0.776 4.747 3.960 0.020 0.000 0.317 48 G C -0.714 173.819 174.900 -0.611 0.000 1.241 48 G CA -0.508 43.736 45.100 -1.426 0.000 0.967 48 G HN 1.108 nan 8.290 nan 0.000 0.482 49 G N -0.203 108.336 108.800 -0.435 0.000 2.896 49 G HA2 0.472 4.444 3.960 0.020 0.000 0.247 49 G HA3 0.472 4.444 3.960 0.020 0.000 0.247 49 G C -0.650 174.153 174.900 -0.162 0.000 1.187 49 G CA -0.945 44.015 45.100 -0.233 0.000 0.837 49 G HN 0.715 nan 8.290 nan 0.000 0.559 50 I N 1.844 122.354 120.570 -0.100 0.000 2.741 50 I HA 0.277 4.459 4.170 0.020 0.000 0.288 50 I C 1.530 177.613 176.117 -0.057 0.000 1.192 50 I CA 2.108 63.370 61.300 -0.064 0.000 1.426 50 I CB 0.608 38.581 38.000 -0.045 0.000 1.367 50 I HN 1.140 nan 8.210 nan 0.000 0.563 51 G N 3.537 112.315 108.800 -0.036 0.000 2.232 51 G HA2 -0.016 3.956 3.960 0.020 0.000 0.226 51 G HA3 -0.016 3.956 3.960 0.020 0.000 0.226 51 G C 0.534 175.435 174.900 0.001 0.000 0.996 51 G CA -0.261 44.830 45.100 -0.015 0.000 0.626 51 G HN 1.547 nan 8.290 nan 0.000 0.509 52 G N -1.105 107.677 108.800 -0.029 0.000 2.378 52 G HA2 0.332 4.303 3.960 0.020 0.000 0.198 52 G HA3 0.332 4.303 3.960 0.020 0.000 0.198 52 G C -0.425 174.423 174.900 -0.087 0.000 1.223 52 G CA -0.127 44.991 45.100 0.029 0.000 1.088 52 G HN 1.116 nan 8.290 nan 0.000 0.530 53 F N 1.046 120.998 119.950 0.003 0.000 2.432 53 F HA 0.784 5.323 4.527 0.019 0.000 0.329 53 F C 1.144 176.946 175.800 0.004 0.000 1.076 53 F CA -0.120 57.883 58.000 0.005 0.000 1.018 53 F CB 1.604 40.608 39.000 0.007 0.000 1.201 53 F HN 0.634 nan 8.300 nan 0.000 0.489 54 I N -1.305 119.364 120.570 0.165 0.000 2.892 54 I HA 0.844 5.026 4.170 0.020 0.000 0.306 54 I C -0.642 175.547 176.117 0.120 0.000 1.078 54 I CA -1.233 60.132 61.300 0.108 0.000 1.032 54 I CB 1.498 39.524 38.000 0.044 0.000 1.229 54 I HN 0.495 nan 8.210 nan 0.000 0.435 55 K N 3.727 124.174 120.400 0.079 0.000 2.172 55 K HA 0.790 5.122 4.320 0.020 0.000 0.276 55 K C -0.544 176.076 176.600 0.034 0.000 1.013 55 K CA -0.068 56.258 56.287 0.065 0.000 0.913 55 K CB 1.142 33.671 32.500 0.050 0.000 1.055 55 K HN 1.095 nan 8.250 nan 0.000 0.461 56 V N -1.661 118.274 119.914 0.037 0.000 3.160 56 V HA 0.776 4.908 4.120 0.020 0.000 0.310 56 V C -0.758 175.330 176.094 -0.010 0.000 1.181 56 V CA -1.420 60.883 62.300 0.006 0.000 1.047 56 V CB 2.083 33.925 31.823 0.031 0.000 1.068 56 V HN 0.852 nan 8.190 nan 0.000 0.441 57 R N 1.429 121.883 120.500 -0.076 0.000 2.437 57 R HA 0.530 4.882 4.340 0.020 0.000 0.310 57 R C -0.857 175.434 176.300 -0.014 0.000 0.955 57 R CA -0.521 55.497 56.100 -0.135 0.000 0.851 57 R CB 2.129 32.011 30.300 -0.697 0.000 1.161 57 R HN 0.899 nan 8.270 nan 0.000 0.446 58 Q N 3.486 123.324 119.800 0.062 0.000 2.322 58 Q HA 0.189 4.541 4.340 0.020 0.000 0.256 58 Q C -1.254 174.790 176.000 0.074 0.000 0.960 58 Q CA -0.350 55.513 55.803 0.100 0.000 0.934 58 Q CB 0.621 29.417 28.738 0.096 0.000 1.200 58 Q HN 0.513 nan 8.270 nan 0.000 0.435 59 Y N 1.197 121.574 120.300 0.128 0.000 2.335 59 Y HA 0.358 4.919 4.550 0.017 0.000 0.323 59 Y C 0.816 176.773 175.900 0.095 0.000 1.224 59 Y CA 0.253 58.435 58.100 0.137 0.000 1.241 59 Y CB 1.033 39.548 38.460 0.092 0.000 1.235 59 Y HN 0.721 nan 8.280 nan 0.000 0.492 60 D N 1.591 122.138 120.400 0.244 0.000 2.304 60 D HA 0.169 4.821 4.640 0.020 0.000 0.247 60 D C -0.249 176.125 176.300 0.125 0.000 1.089 60 D CA -0.837 53.250 54.000 0.145 0.000 0.910 60 D CB 0.345 41.209 40.800 0.106 0.000 1.199 60 D HN 0.623 nan 8.370 nan 0.000 0.426 61 Q N -0.610 119.242 119.800 0.086 0.000 2.313 61 Q HA -0.194 4.157 4.340 0.020 0.000 0.316 61 Q C -0.420 175.615 176.000 0.058 0.000 1.180 61 Q CA 0.473 56.314 55.803 0.063 0.000 1.040 61 Q CB -1.179 27.589 28.738 0.049 0.000 1.164 61 Q HN 0.643 nan 8.270 nan 0.000 0.294 62 I N 3.018 123.619 120.570 0.051 0.000 2.377 62 I HA 0.393 4.575 4.170 0.020 0.000 0.293 62 I C -2.435 173.693 176.117 0.019 0.000 0.987 62 I CA -2.715 58.601 61.300 0.027 0.000 1.185 62 I CB 1.661 39.664 38.000 0.005 0.000 1.341 62 I HN 0.099 nan 8.210 nan 0.000 0.455 63 P HA 0.228 nan 4.420 nan 0.000 0.271 63 P C -1.327 175.977 177.300 0.006 0.000 1.220 63 P CA -0.034 63.073 63.100 0.012 0.000 0.768 63 P CB 0.680 32.386 31.700 0.009 0.000 0.848 64 V N 3.090 123.011 119.914 0.012 0.000 2.638 64 V HA 0.329 4.461 4.120 0.020 0.000 0.306 64 V C 0.004 176.110 176.094 0.020 0.000 1.052 64 V CA -0.656 61.650 62.300 0.010 0.000 0.885 64 V CB 1.982 33.810 31.823 0.009 0.000 0.999 64 V HN 0.467 nan 8.190 nan 0.000 0.424 65 E N 3.876 124.088 120.200 0.019 0.000 2.175 65 E HA 0.653 5.015 4.350 0.020 0.000 0.278 65 E C -1.370 175.253 176.600 0.039 0.000 0.969 65 E CA -0.571 55.848 56.400 0.032 0.000 0.796 65 E CB 1.428 31.141 29.700 0.021 0.000 1.104 65 E HN 0.642 nan 8.360 nan 0.000 0.395 66 I N 4.397 125.006 120.570 0.065 0.000 2.411 66 I HA 0.170 4.351 4.170 0.020 0.000 0.284 66 I C -0.298 175.882 176.117 0.106 0.000 1.012 66 I CA -0.811 60.525 61.300 0.060 0.000 1.119 66 I CB 1.284 39.306 38.000 0.037 0.000 1.261 66 I HN 0.730 nan 8.210 nan 0.000 0.448 67 C N 5.406 124.756 119.300 0.084 0.000 3.886 67 C HA -0.166 4.306 4.460 0.020 0.000 0.295 67 C C 1.701 176.787 174.990 0.160 0.000 1.411 67 C CA 0.715 59.800 59.018 0.113 0.000 2.059 67 C CB -2.611 25.206 27.740 0.127 0.000 1.329 67 C HN 1.308 nan 8.230 nan 0.000 0.670 68 G N -1.089 107.759 108.800 0.080 0.000 2.184 68 G HA2 -0.273 3.698 3.960 0.020 0.000 0.264 68 G HA3 -0.273 3.698 3.960 0.020 0.000 0.264 68 G C -0.246 174.619 174.900 -0.059 0.000 0.975 68 G CA 0.822 45.923 45.100 0.002 0.000 0.642 68 G HN 0.884 nan 8.290 nan 0.000 0.536 69 H N 0.728 119.800 119.070 0.003 0.000 2.527 69 H HA 0.571 5.133 4.556 0.010 0.000 0.321 69 H C 0.486 175.815 175.328 0.003 0.000 1.087 69 H CA -0.151 55.899 56.048 0.003 0.000 1.337 69 H CB 0.932 30.697 29.762 0.004 0.000 1.440 69 H HN 0.209 nan 8.280 nan 0.000 0.490 70 K N 2.105 122.557 120.400 0.088 0.000 2.276 70 K HA 0.618 4.950 4.320 0.020 0.000 0.283 70 K C -0.506 176.131 176.600 0.061 0.000 1.044 70 K CA -0.426 55.894 56.287 0.054 0.000 0.944 70 K CB 1.094 33.609 32.500 0.025 0.000 1.012 70 K HN 0.664 nan 8.250 nan 0.000 0.472 71 A N 3.362 126.210 122.820 0.045 0.000 2.532 71 A HA 0.850 5.181 4.320 0.020 0.000 0.290 71 A C -1.396 176.205 177.584 0.028 0.000 1.143 71 A CA -0.820 51.239 52.037 0.037 0.000 0.728 71 A CB 1.285 20.305 19.000 0.034 0.000 1.317 71 A HN 0.786 nan 8.150 nan 0.000 0.414 72 I N -0.516 120.070 120.570 0.027 0.000 2.753 72 I HA 0.680 4.862 4.170 0.020 0.000 0.291 72 I C -0.475 175.660 176.117 0.029 0.000 1.425 72 I CA 0.184 61.500 61.300 0.026 0.000 1.039 72 I CB 2.028 40.043 38.000 0.025 0.000 1.349 72 I HN 1.378 nan 8.210 nan 0.000 0.430 73 G N 3.039 111.860 108.800 0.035 0.000 2.451 73 G HA2 0.437 4.408 3.960 0.020 0.000 0.292 73 G HA3 0.437 4.408 3.960 0.020 0.000 0.292 73 G C -0.875 174.057 174.900 0.055 0.000 1.427 73 G CA -0.104 45.020 45.100 0.040 0.000 0.792 73 G HN 0.763 nan 8.290 nan 0.000 0.498 74 T N -1.748 112.843 114.554 0.062 0.000 2.932 74 T HA 0.479 4.840 4.350 0.020 0.000 0.312 74 T C 0.499 175.249 174.700 0.084 0.000 1.071 74 T CA 0.404 62.555 62.100 0.086 0.000 1.128 74 T CB 1.145 70.062 68.868 0.081 0.000 0.984 74 T HN 1.933 nan 8.240 nan 0.000 0.549 75 V N 1.057 121.040 119.914 0.115 0.000 2.876 75 V HA 0.723 4.855 4.120 0.020 0.000 0.312 75 V C -0.629 175.551 176.094 0.143 0.000 1.085 75 V CA -1.441 60.918 62.300 0.098 0.000 0.945 75 V CB 1.541 33.401 31.823 0.061 0.000 1.017 75 V HN 0.968 nan 8.190 nan 0.000 0.428 76 L N 3.714 124.997 121.223 0.100 0.000 2.334 76 L HA 0.793 5.145 4.340 0.020 0.000 0.277 76 L C -0.537 176.384 176.870 0.086 0.000 1.075 76 L CA -0.711 54.188 54.840 0.099 0.000 0.804 76 L CB 1.710 43.807 42.059 0.064 0.000 1.174 76 L HN 0.559 nan 8.230 nan 0.000 0.438 77 V N 1.555 121.524 119.914 0.093 0.000 2.638 77 V HA 0.939 5.071 4.120 0.020 0.000 0.306 77 V C 0.201 176.298 176.094 0.006 0.000 1.052 77 V CA -0.239 62.093 62.300 0.053 0.000 0.885 77 V CB 1.521 33.400 31.823 0.093 0.000 0.999 77 V HN 1.014 nan 8.190 nan 0.000 0.424 78 G N 4.791 113.585 108.800 -0.010 0.000 2.348 78 G HA2 0.452 4.424 3.960 0.020 0.000 0.296 78 G HA3 0.452 4.424 3.960 0.020 0.000 0.296 78 G C -3.142 171.748 174.900 -0.017 0.000 1.258 78 G CA -0.423 44.663 45.100 -0.022 0.000 0.868 78 G HN 0.399 nan 8.290 nan 0.000 0.488 79 P HA 0.214 nan 4.420 nan 0.000 0.220 79 P C 0.249 177.544 177.300 -0.009 0.000 1.778 79 P CA 0.179 63.272 63.100 -0.011 0.000 0.912 79 P CB -0.030 31.666 31.700 -0.008 0.000 1.861 80 T N 1.927 116.475 114.554 -0.010 0.000 2.907 80 T HA 0.229 4.591 4.350 0.020 0.000 0.298 80 T C -1.114 173.579 174.700 -0.012 0.000 1.017 80 T CA -1.724 60.369 62.100 -0.012 0.000 1.118 80 T CB 0.469 69.330 68.868 -0.013 0.000 0.948 80 T HN 0.055 nan 8.240 nan 0.000 0.531 81 P HA 0.132 nan 4.420 nan 0.000 0.230 81 P C 0.084 177.377 177.300 -0.011 0.000 1.158 81 P CA 0.371 63.464 63.100 -0.011 0.000 0.769 81 P CB 0.184 31.877 31.700 -0.011 0.000 0.807 82 V N -0.286 119.620 119.914 -0.012 0.000 3.048 82 V HA 0.350 4.482 4.120 0.020 0.000 0.303 82 V C -1.418 174.669 176.094 -0.012 0.000 1.214 82 V CA -1.135 61.158 62.300 -0.011 0.000 0.984 82 V CB 2.296 34.112 31.823 -0.011 0.000 1.054 82 V HN -0.188 nan 8.190 nan 0.000 0.430 83 N N 4.991 123.685 118.700 -0.011 0.000 2.475 83 N HA 0.439 5.191 4.740 0.020 0.000 0.267 83 N C -0.808 174.696 175.510 -0.009 0.000 1.169 83 N CA 0.341 53.385 53.050 -0.010 0.000 0.947 83 N CB 1.076 39.556 38.487 -0.010 0.000 1.061 83 N HN 0.585 nan 8.380 nan 0.000 0.466 84 I N 3.453 124.018 120.570 -0.008 0.000 2.447 84 I HA 0.268 4.449 4.170 0.020 0.000 0.287 84 I C -0.359 175.755 176.117 -0.006 0.000 1.023 84 I CA -0.693 60.601 61.300 -0.009 0.000 1.083 84 I CB 1.751 39.744 38.000 -0.012 0.000 1.245 84 I HN 0.169 nan 8.210 nan 0.000 0.434 85 I N 5.709 126.275 120.570 -0.006 0.000 2.297 85 I HA 0.346 4.527 4.170 0.020 0.000 0.291 85 I C 0.901 177.015 176.117 -0.006 0.000 1.033 85 I CA 0.059 61.356 61.300 -0.004 0.000 1.253 85 I CB 0.505 38.502 38.000 -0.006 0.000 1.396 85 I HN 0.589 nan 8.210 nan 0.000 0.476 86 G N 5.677 114.476 108.800 -0.002 0.000 2.535 86 G HA2 0.373 4.344 3.960 0.020 0.000 0.303 86 G HA3 0.373 4.344 3.960 0.020 0.000 0.303 86 G C 0.914 175.813 174.900 -0.001 0.000 1.237 86 G CA -0.547 44.552 45.100 -0.002 0.000 0.986 86 G HN 0.572 nan 8.290 nan 0.000 0.494 87 R N -0.256 120.243 120.500 -0.001 0.000 2.127 87 R HA -0.135 4.216 4.340 0.020 0.000 0.238 87 R C 2.234 178.536 176.300 0.004 0.000 1.134 87 R CA 1.706 57.806 56.100 -0.000 0.000 0.975 87 R CB -0.190 30.111 30.300 0.001 0.000 0.865 87 R HN 0.745 nan 8.270 nan 0.000 0.447 88 D N 0.819 121.224 120.400 0.008 0.000 2.133 88 D HA -0.218 4.434 4.640 0.020 0.000 0.195 88 D C 1.683 177.990 176.300 0.012 0.000 0.997 88 D CA 1.488 55.496 54.000 0.013 0.000 0.840 88 D CB -0.411 40.400 40.800 0.019 0.000 0.947 88 D HN 0.304 nan 8.370 nan 0.000 0.452 89 L N -0.841 120.387 121.223 0.009 0.000 2.515 89 L HA 0.206 4.557 4.340 0.020 0.000 0.223 89 L C 2.542 179.410 176.870 -0.003 0.000 1.079 89 L CA -0.059 54.786 54.840 0.007 0.000 0.857 89 L CB -0.039 42.026 42.059 0.010 0.000 1.050 89 L HN -0.035 nan 8.230 nan 0.000 0.476 90 L N 0.153 121.371 121.223 -0.009 0.000 2.083 90 L HA -0.171 4.181 4.340 0.020 0.000 0.209 90 L C 2.823 179.680 176.870 -0.021 0.000 1.083 90 L CA 1.898 56.726 54.840 -0.021 0.000 0.752 90 L CB -0.956 41.091 42.059 -0.019 0.000 0.899 90 L HN 0.427 nan 8.230 nan 0.000 0.433 91 T N -3.450 111.099 114.554 -0.009 0.000 2.821 91 T HA -0.210 4.152 4.350 0.020 0.000 0.267 91 T C 1.781 176.480 174.700 -0.002 0.000 1.046 91 T CA 0.900 62.996 62.100 -0.005 0.000 1.139 91 T CB -0.300 68.569 68.868 0.001 0.000 0.871 91 T HN 0.358 nan 8.240 nan 0.000 0.454 92 Q N 0.989 120.792 119.800 0.004 0.000 2.226 92 Q HA 0.066 4.417 4.340 0.020 0.000 0.204 92 Q C 2.230 178.241 176.000 0.019 0.000 0.975 92 Q CA 1.348 57.159 55.803 0.015 0.000 0.866 92 Q CB -0.434 28.316 28.738 0.021 0.000 0.915 92 Q HN 0.856 nan 8.270 nan 0.000 0.440 93 I N -4.209 116.357 120.570 -0.008 0.000 3.904 93 I HA 0.397 4.579 4.170 0.020 0.000 0.333 93 I C 0.687 176.741 176.117 -0.104 0.000 1.361 93 I CA 0.345 61.619 61.300 -0.043 0.000 1.116 93 I CB 0.092 38.025 38.000 -0.112 0.000 1.028 93 I HN 0.119 nan 8.210 nan 0.000 0.398 94 G N 1.409 110.180 108.800 -0.048 0.000 2.176 94 G HA2 -0.300 3.672 3.960 0.020 0.000 0.252 94 G HA3 -0.300 3.672 3.960 0.020 0.000 0.252 94 G C 0.164 175.029 174.900 -0.058 0.000 1.024 94 G CA 0.092 45.167 45.100 -0.041 0.000 0.755 94 G HN 0.584 nan 8.290 nan 0.000 0.507 95 C N 2.005 121.269 119.300 -0.061 0.000 2.514 95 C HA 0.804 5.276 4.460 0.020 0.000 0.392 95 C C 1.195 176.167 174.990 -0.029 0.000 1.294 95 C CA 0.658 59.644 59.018 -0.054 0.000 1.957 95 C CB -0.378 27.328 27.740 -0.057 0.000 2.541 95 C HN 0.958 nan 8.230 nan 0.000 0.569 96 T N 4.433 118.974 114.554 -0.022 0.000 2.930 96 T HA 0.628 4.990 4.350 0.020 0.000 0.290 96 T C -0.748 173.956 174.700 0.006 0.000 1.052 96 T CA -0.802 61.294 62.100 -0.008 0.000 1.017 96 T CB 1.072 69.933 68.868 -0.011 0.000 1.137 96 T HN 0.579 nan 8.240 nan 0.000 0.511 97 L N 1.924 123.164 121.223 0.027 0.000 2.307 97 L HA 0.561 4.913 4.340 0.020 0.000 0.282 97 L C -0.502 176.417 176.870 0.082 0.000 1.051 97 L CA -0.762 54.118 54.840 0.067 0.000 0.804 97 L CB 1.065 43.188 42.059 0.107 0.000 1.197 97 L HN 0.747 nan 8.230 nan 0.000 0.431 98 N N 3.198 121.962 118.700 0.108 0.000 2.260 98 N HA 0.761 5.513 4.740 0.020 0.000 0.293 98 N C -1.182 174.443 175.510 0.192 0.000 1.058 98 N CA -0.502 52.583 53.050 0.059 0.000 0.824 98 N CB 2.117 40.607 38.487 0.006 0.000 1.551 98 N HN 0.405 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.929 119.950 -0.035 0.000 2.286 99 F HA 0.000 4.538 4.527 0.018 0.000 0.279 99 F CA 0.000 57.976 58.000 -0.040 0.000 1.383 99 F CB 0.000 38.970 39.000 -0.050 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574