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 1b6k_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVIEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEIXGHK AIGTVLVGPT PVNIIGRNLL TQIGXTLNF 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 0.000 177.303 177.300 0.004 0.000 1.155 1 P CA 0.000 63.111 63.100 0.017 0.000 0.800 1 P CB 0.000 31.712 31.700 0.020 0.000 0.726 2 Q N 1.618 121.428 119.800 0.016 0.000 2.372 2 Q HA 0.592 5.162 4.340 0.382 0.000 0.259 2 Q C -0.936 175.078 176.000 0.024 0.000 0.993 2 Q CA -0.582 55.231 55.803 0.017 0.000 0.854 2 Q CB 0.723 29.477 28.738 0.027 0.000 1.231 2 Q HN 0.407 nan 8.270 nan 0.000 0.462 3 I N 3.987 124.564 120.570 0.012 0.000 2.339 3 I HA 0.269 4.668 4.170 0.382 0.000 0.290 3 I C 0.539 176.657 176.117 0.002 0.000 0.994 3 I CA -0.714 60.594 61.300 0.013 0.000 1.191 3 I CB 1.664 39.663 38.000 -0.003 0.000 1.343 3 I HN 0.632 nan 8.210 nan 0.000 0.458 4 T N 3.635 118.207 114.554 0.030 0.000 2.874 4 T HA 0.483 5.063 4.350 0.382 0.000 0.281 4 T C 0.409 175.035 174.700 -0.124 0.000 0.994 4 T CA -0.676 61.410 62.100 -0.023 0.000 1.015 4 T CB 1.356 70.331 68.868 0.178 0.000 1.028 4 T HN 0.468 nan 8.240 nan 0.000 0.523 5 L N 0.156 121.156 121.223 -0.371 0.000 2.928 5 L HA 0.328 4.897 4.340 0.382 0.000 0.246 5 L C 0.902 177.565 176.870 -0.344 0.000 1.239 5 L CA -0.572 54.075 54.840 -0.322 0.000 1.035 5 L CB -0.358 41.515 42.059 -0.311 0.000 1.360 5 L HN 0.769 nan 8.230 nan 0.000 0.529 6 W N 1.158 122.453 121.300 -0.008 0.000 2.467 6 W HA -0.006 4.884 4.660 0.383 0.000 0.275 6 W C 1.467 177.980 176.519 -0.009 0.000 1.239 6 W CA 0.473 57.813 57.345 -0.008 0.000 1.266 6 W CB -0.032 29.424 29.460 -0.005 0.000 1.112 6 W HN 0.064 nan 8.180 nan 0.000 0.576 7 K N 0.854 121.343 120.400 0.150 0.000 2.400 7 K HA 0.566 5.115 4.320 0.382 0.000 0.246 7 K C -0.277 176.339 176.600 0.027 0.000 0.995 7 K CA -1.120 55.218 56.287 0.086 0.000 0.840 7 K CB 0.518 33.073 32.500 0.091 0.000 1.293 7 K HN -0.054 nan 8.250 nan 0.000 0.445 8 R N 2.106 122.615 120.500 0.015 0.000 2.522 8 R HA 0.108 4.678 4.340 0.382 0.000 0.284 8 R C -1.870 174.428 176.300 -0.004 0.000 1.032 8 R CA -1.209 54.889 56.100 -0.005 0.000 1.049 8 R CB 0.447 30.745 30.300 -0.004 0.000 0.956 8 R HN 0.507 nan 8.270 nan 0.000 0.422 9 P HA 0.049 nan 4.420 nan 0.000 0.237 9 P C -0.745 176.548 177.300 -0.011 0.000 1.788 9 P CA 0.271 63.362 63.100 -0.015 0.000 1.061 9 P CB 0.090 31.773 31.700 -0.029 0.000 1.967 10 L N 2.983 124.204 121.223 -0.003 0.000 2.307 10 L HA 0.544 5.113 4.340 0.382 0.000 0.282 10 L C 0.764 177.634 176.870 0.001 0.000 1.051 10 L CA -0.860 53.978 54.840 -0.003 0.000 0.804 10 L CB 1.744 43.803 42.059 -0.000 0.000 1.197 10 L HN 0.108 nan 8.230 nan 0.000 0.431 11 V N -0.954 118.960 119.914 -0.001 0.000 3.114 11 V HA 0.578 4.927 4.120 0.382 0.000 0.308 11 V C -0.207 175.890 176.094 0.004 0.000 1.168 11 V CA -0.659 61.644 62.300 0.004 0.000 1.015 11 V CB 1.888 33.713 31.823 0.004 0.000 1.050 11 V HN 0.630 nan 8.190 nan 0.000 0.433 12 T N 4.526 119.086 114.554 0.009 0.000 2.832 12 T HA 0.675 5.254 4.350 0.382 0.000 0.296 12 T C 0.031 174.737 174.700 0.010 0.000 0.968 12 T CA 0.172 62.276 62.100 0.007 0.000 1.107 12 T CB 0.377 69.250 68.868 0.008 0.000 0.916 12 T HN 0.956 nan 8.240 nan 0.000 0.517 13 I N 0.248 120.820 120.570 0.003 0.000 3.002 13 I HA 0.818 5.217 4.170 0.382 0.000 0.310 13 I C -0.568 175.548 176.117 -0.002 0.000 1.087 13 I CA -1.598 59.704 61.300 0.004 0.000 1.017 13 I CB 2.360 40.359 38.000 -0.001 0.000 1.226 13 I HN 0.387 nan 8.210 nan 0.000 0.443 14 R N 3.679 124.177 120.500 -0.002 0.000 2.502 14 R HA 0.736 5.305 4.340 0.382 0.000 0.300 14 R C -1.850 174.441 176.300 -0.014 0.000 0.984 14 R CA -0.601 55.494 56.100 -0.009 0.000 0.882 14 R CB 1.870 32.167 30.300 -0.005 0.000 1.180 14 R HN 0.881 nan 8.270 nan 0.000 0.444 15 I N 3.116 123.671 120.570 -0.025 0.000 2.607 15 I HA 0.417 4.816 4.170 0.382 0.000 0.290 15 I C 0.454 176.541 176.117 -0.049 0.000 1.129 15 I CA 0.091 61.368 61.300 -0.038 0.000 1.042 15 I CB 1.996 39.968 38.000 -0.047 0.000 1.242 15 I HN 0.876 nan 8.210 nan 0.000 0.421 16 G N 4.444 113.213 108.800 -0.052 0.000 2.179 16 G HA2 -0.174 4.015 3.960 0.382 0.000 0.257 16 G HA3 -0.174 4.015 3.960 0.382 0.000 0.257 16 G C 1.013 175.891 174.900 -0.037 0.000 1.010 16 G CA 0.339 45.405 45.100 -0.056 0.000 0.736 16 G HN 2.104 nan 8.290 nan 0.000 0.513 17 G N -1.588 107.196 108.800 -0.027 0.000 2.147 17 G HA2 -0.112 4.077 3.960 0.382 0.000 0.244 17 G HA3 -0.112 4.077 3.960 0.382 0.000 0.244 17 G C 0.010 174.898 174.900 -0.020 0.000 1.005 17 G CA 1.354 46.442 45.100 -0.019 0.000 0.713 17 G HN 1.633 nan 8.290 nan 0.000 0.515 18 Q N -0.670 119.115 119.800 -0.024 0.000 2.347 18 Q HA 0.694 5.263 4.340 0.382 0.000 0.271 18 Q C -0.666 175.322 176.000 -0.021 0.000 1.064 18 Q CA -1.114 54.675 55.803 -0.023 0.000 0.800 18 Q CB 1.200 29.919 28.738 -0.030 0.000 1.304 18 Q HN 0.133 nan 8.270 nan 0.000 0.438 19 L N 3.376 124.589 121.223 -0.016 0.000 2.349 19 L HA 0.486 5.055 4.340 0.382 0.000 0.275 19 L C -0.272 176.589 176.870 -0.014 0.000 1.115 19 L CA 0.585 55.417 54.840 -0.012 0.000 0.820 19 L CB 1.041 43.095 42.059 -0.008 0.000 1.135 19 L HN 0.602 nan 8.230 nan 0.000 0.445 20 K N 1.507 121.899 120.400 -0.013 0.000 2.522 20 K HA 0.501 5.050 4.320 0.382 0.000 0.275 20 K C -1.309 175.285 176.600 -0.010 0.000 1.006 20 K CA -1.066 55.212 56.287 -0.014 0.000 0.890 20 K CB 2.227 34.714 32.500 -0.021 0.000 1.475 20 K HN 0.240 nan 8.250 nan 0.000 0.441 21 E N 0.785 120.979 120.200 -0.010 0.000 2.166 21 E HA 0.576 5.155 4.350 0.382 0.000 0.275 21 E C -1.673 174.921 176.600 -0.010 0.000 0.941 21 E CA -0.338 56.057 56.400 -0.007 0.000 0.784 21 E CB 1.698 31.395 29.700 -0.006 0.000 1.115 21 E HN 0.628 nan 8.360 nan 0.000 0.399 22 A N 3.442 126.256 122.820 -0.009 0.000 2.454 22 A HA 0.663 5.212 4.320 0.382 0.000 0.302 22 A C -1.682 175.894 177.584 -0.012 0.000 1.079 22 A CA -0.779 51.251 52.037 -0.012 0.000 0.731 22 A CB 1.078 20.070 19.000 -0.013 0.000 1.299 22 A HN 0.559 nan 8.150 nan 0.000 0.413 23 L N 1.597 122.811 121.223 -0.016 0.000 2.275 23 L HA 0.518 5.087 4.340 0.382 0.000 0.288 23 L C -0.725 176.132 176.870 -0.021 0.000 1.046 23 L CA -0.238 54.591 54.840 -0.018 0.000 0.805 23 L CB 0.747 42.794 42.059 -0.020 0.000 1.193 23 L HN 0.585 nan 8.230 nan 0.000 0.426 24 L N 5.095 126.304 121.223 -0.023 0.000 2.407 24 L HA 0.260 4.829 4.340 0.382 0.000 0.282 24 L C -0.388 176.464 176.870 -0.031 0.000 1.110 24 L CA -0.029 54.795 54.840 -0.027 0.000 0.863 24 L CB 0.193 42.233 42.059 -0.030 0.000 1.207 24 L HN 0.584 nan 8.230 nan 0.000 0.454 25 D N 2.220 122.602 120.400 -0.029 0.000 2.461 25 D HA 0.102 4.971 4.640 0.382 0.000 0.240 25 D C 1.187 177.468 176.300 -0.031 0.000 1.094 25 D CA -0.354 53.627 54.000 -0.032 0.000 0.868 25 D CB 1.555 42.336 40.800 -0.031 0.000 1.062 25 D HN 0.571 nan 8.370 nan 0.000 0.530 26 T N -0.204 114.330 114.554 -0.034 0.000 3.113 26 T HA 0.058 4.637 4.350 0.382 0.000 0.263 26 T C 1.542 176.224 174.700 -0.030 0.000 1.143 26 T CA 0.494 62.577 62.100 -0.030 0.000 1.090 26 T CB 0.152 69.002 68.868 -0.030 0.000 0.922 26 T HN 0.291 nan 8.240 nan 0.000 0.521 27 G N 0.378 109.157 108.800 -0.034 0.000 3.189 27 G HA2 0.548 4.737 3.960 0.382 0.000 0.225 27 G HA3 0.548 4.737 3.960 0.382 0.000 0.225 27 G C 0.335 175.215 174.900 -0.034 0.000 1.159 27 G CA -0.014 45.065 45.100 -0.035 0.000 0.763 27 G HN 0.785 nan 8.290 nan 0.000 0.549 28 A N 0.288 123.089 122.820 -0.031 0.000 2.303 28 A HA 0.564 5.113 4.320 0.382 0.000 0.320 28 A C 0.527 178.096 177.584 -0.024 0.000 1.192 28 A CA -0.507 51.511 52.037 -0.031 0.000 0.821 28 A CB 1.072 20.053 19.000 -0.031 0.000 1.188 28 A HN 0.020 nan 8.150 nan 0.000 0.492 29 D N 0.838 121.224 120.400 -0.024 0.000 2.149 29 D HA -0.030 4.839 4.640 0.382 0.000 0.201 29 D C 0.051 176.345 176.300 -0.010 0.000 0.972 29 D CA 1.496 55.487 54.000 -0.015 0.000 0.835 29 D CB 0.273 41.065 40.800 -0.014 0.000 0.966 29 D HN 0.626 nan 8.370 nan 0.000 0.476 30 D N -0.518 119.874 120.400 -0.013 0.000 2.467 30 D HA 0.272 5.141 4.640 0.382 0.000 0.245 30 D C -0.337 175.958 176.300 -0.008 0.000 1.038 30 D CA -0.308 53.689 54.000 -0.006 0.000 1.038 30 D CB 1.486 42.284 40.800 -0.003 0.000 1.278 30 D HN -0.261 nan 8.370 nan 0.000 0.564 31 T N 0.561 115.115 114.554 0.001 0.000 2.749 31 T HA 0.433 5.012 4.350 0.382 0.000 0.287 31 T C -0.207 174.494 174.700 0.001 0.000 0.970 31 T CA -0.515 61.584 62.100 -0.001 0.000 0.980 31 T CB 0.863 69.734 68.868 0.005 0.000 0.924 31 T HN 0.037 nan 8.240 nan 0.000 0.456 32 V N 5.554 125.462 119.914 -0.009 0.000 2.407 32 V HA 0.489 4.838 4.120 0.382 0.000 0.291 32 V C -0.386 175.698 176.094 -0.016 0.000 1.018 32 V CA -0.972 61.322 62.300 -0.010 0.000 0.842 32 V CB 1.358 33.169 31.823 -0.019 0.000 0.996 32 V HN 0.719 nan 8.190 nan 0.000 0.426 33 I N 3.565 124.124 120.570 -0.017 0.000 2.525 33 I HA 0.408 4.807 4.170 0.382 0.000 0.301 33 I C 0.733 176.829 176.117 -0.034 0.000 0.992 33 I CA -0.649 60.634 61.300 -0.029 0.000 1.162 33 I CB 1.984 39.960 38.000 -0.040 0.000 1.332 33 I HN 0.868 nan 8.210 nan 0.000 0.458 34 E N 4.427 124.605 120.200 -0.036 0.000 2.418 34 E HA 0.029 4.608 4.350 0.382 0.000 0.261 34 E C -0.543 176.028 176.600 -0.049 0.000 1.070 34 E CA -0.522 55.856 56.400 -0.038 0.000 0.931 34 E CB 0.610 30.290 29.700 -0.033 0.000 0.954 34 E HN 0.317 nan 8.360 nan 0.000 0.439 35 E N 2.295 122.465 120.200 -0.050 0.000 2.694 35 E HA -0.046 4.533 4.350 0.382 0.000 0.250 35 E C 0.095 176.656 176.600 -0.065 0.000 0.963 35 E CA 0.898 57.260 56.400 -0.063 0.000 0.949 35 E CB 0.033 29.698 29.700 -0.059 0.000 0.911 35 E HN 0.528 nan 8.360 nan 0.000 0.500 36 M N -0.859 118.691 119.600 -0.084 0.000 2.833 36 M HA 0.382 5.091 4.480 0.382 0.000 0.270 36 M C -0.594 175.642 176.300 -0.107 0.000 1.209 36 M CA -0.817 54.432 55.300 -0.085 0.000 0.826 36 M CB 1.164 33.711 32.600 -0.088 0.000 1.657 36 M HN 0.118 nan 8.290 nan 0.000 0.492 37 N N 1.595 120.242 118.700 -0.088 0.000 2.414 37 N HA 0.690 5.659 4.740 0.382 0.000 0.256 37 N C -1.533 173.895 175.510 -0.137 0.000 1.029 37 N CA -0.473 52.530 53.050 -0.078 0.000 0.948 37 N CB 0.663 39.132 38.487 -0.030 0.000 1.102 37 N HN 0.575 nan 8.380 nan 0.000 0.496 38 L N 2.155 123.236 121.223 -0.237 0.000 2.346 38 L HA 0.534 5.103 4.340 0.382 0.000 0.276 38 L C -2.107 174.674 176.870 -0.149 0.000 1.006 38 L CA -1.797 52.826 54.840 -0.362 0.000 0.817 38 L CB 2.400 43.919 42.059 -0.899 0.000 1.272 38 L HN 0.446 nan 8.230 nan 0.000 0.421 39 P HA 0.342 nan 4.420 nan 0.000 0.269 39 P C -0.019 177.382 177.300 0.167 0.000 1.209 39 P CA 0.290 63.427 63.100 0.061 0.000 0.776 39 P CB 0.758 32.474 31.700 0.027 0.000 0.876 40 G N -0.813 108.110 108.800 0.204 0.000 2.655 40 G HA2 0.286 4.475 3.960 0.382 0.000 0.680 40 G HA3 0.286 4.475 3.960 0.382 0.000 0.680 40 G C -0.502 174.583 174.900 0.309 0.000 1.302 40 G CA -0.402 44.837 45.100 0.232 0.000 0.872 40 G HN 0.630 nan 8.290 nan 0.000 0.540 41 K N -0.127 120.374 120.400 0.168 0.000 2.126 41 K HA 0.768 5.317 4.320 0.382 0.000 0.257 41 K C 0.374 176.943 176.600 -0.051 0.000 1.007 41 K CA 0.603 56.905 56.287 0.025 0.000 0.928 41 K CB 0.791 33.249 32.500 -0.069 0.000 1.013 41 K HN 1.955 nan 8.250 nan 0.000 0.473 42 W N -2.086 119.018 121.300 -0.328 0.000 3.107 42 W HA 0.717 5.598 4.660 0.368 0.000 0.331 42 W C -0.634 175.715 176.519 -0.283 0.000 1.204 42 W CA -0.870 56.140 57.345 -0.559 0.000 1.184 42 W CB 0.487 29.296 29.460 -1.085 0.000 1.421 42 W HN 0.856 nan 8.180 nan 0.000 0.544 43 K N 3.061 123.486 120.400 0.041 0.000 2.345 43 K HA 0.624 5.173 4.320 0.382 0.000 0.255 43 K C -2.830 173.911 176.600 0.235 0.000 0.934 43 K CA -1.686 54.603 56.287 0.003 0.000 0.801 43 K CB 1.184 33.665 32.500 -0.031 0.000 1.137 43 K HN 0.364 nan 8.250 nan 0.000 0.424 44 P HA 0.384 nan 4.420 nan 0.000 0.271 44 P C -0.406 176.981 177.300 0.145 0.000 1.216 44 P CA 0.065 63.339 63.100 0.291 0.000 0.771 44 P CB 1.051 32.913 31.700 0.271 0.000 0.864 45 K N 2.312 122.786 120.400 0.122 0.000 2.509 45 K HA 0.757 5.306 4.320 0.382 0.000 0.266 45 K C -0.991 175.664 176.600 0.091 0.000 0.987 45 K CA -0.833 55.508 56.287 0.090 0.000 0.868 45 K CB 1.804 34.350 32.500 0.076 0.000 1.421 45 K HN 0.552 nan 8.250 nan 0.000 0.444 46 M N 2.257 121.920 119.600 0.106 0.000 2.204 46 M HA 0.597 5.306 4.480 0.382 0.000 0.293 46 M C -0.824 175.573 176.300 0.161 0.000 0.994 46 M CA -0.956 54.436 55.300 0.153 0.000 0.925 46 M CB 1.333 34.053 32.600 0.201 0.000 1.577 46 M HN 0.768 nan 8.290 nan 0.000 0.439 47 I N -0.420 120.193 120.570 0.071 0.000 2.846 47 I HA 1.081 5.480 4.170 0.382 0.000 0.307 47 I C -0.369 175.489 176.117 -0.433 0.000 1.053 47 I CA -0.875 60.365 61.300 -0.100 0.000 1.050 47 I CB 2.404 40.351 38.000 -0.089 0.000 1.239 47 I HN 0.671 nan 8.210 nan 0.000 0.439 48 G N 1.687 109.990 108.800 -0.828 0.000 2.741 48 G HA2 0.644 4.833 3.960 0.382 0.000 0.293 48 G HA3 0.644 4.833 3.960 0.382 0.000 0.293 48 G C -0.797 173.723 174.900 -0.634 0.000 1.457 48 G CA -0.378 43.973 45.100 -1.249 0.000 1.098 48 G HN 1.081 nan 8.290 nan 0.000 0.536 49 G N 0.639 109.221 108.800 -0.363 0.000 3.122 49 G HA2 0.658 4.847 3.960 0.382 0.000 0.180 49 G HA3 0.658 4.847 3.960 0.382 0.000 0.180 49 G C -0.006 174.817 174.900 -0.130 0.000 1.279 49 G CA -0.555 44.426 45.100 -0.198 0.000 0.987 49 G HN 1.309 nan 8.290 nan 0.000 0.589 50 I N -1.793 118.732 120.570 -0.075 0.000 2.588 50 I HA 0.601 5.000 4.170 0.382 0.000 0.283 50 I C 1.120 177.220 176.117 -0.028 0.000 1.119 50 I CA 0.891 62.168 61.300 -0.038 0.000 1.419 50 I CB 1.088 39.071 38.000 -0.028 0.000 1.394 50 I HN 1.330 nan 8.210 nan 0.000 0.562 51 G N 2.608 111.406 108.800 -0.003 0.000 2.254 51 G HA2 0.251 4.440 3.960 0.382 0.000 0.225 51 G HA3 0.251 4.440 3.960 0.382 0.000 0.225 51 G C 0.709 175.629 174.900 0.034 0.000 1.003 51 G CA -0.294 44.812 45.100 0.009 0.000 0.622 51 G HN 2.345 nan 8.290 nan 0.000 0.507 52 G N -1.371 107.451 108.800 0.037 0.000 2.334 52 G HA2 0.471 4.660 3.960 0.382 0.000 0.315 52 G HA3 0.471 4.660 3.960 0.382 0.000 0.315 52 G C -0.938 174.008 174.900 0.076 0.000 1.284 52 G CA -0.208 44.970 45.100 0.130 0.000 0.985 52 G HN 0.974 nan 8.290 nan 0.000 0.504 53 F N 0.654 120.605 119.950 0.001 0.000 2.397 53 F HA 0.793 5.326 4.527 0.011 0.000 0.331 53 F C 1.129 176.930 175.800 0.002 0.000 1.090 53 F CA -0.481 57.520 58.000 0.002 0.000 1.065 53 F CB 1.644 40.646 39.000 0.004 0.000 1.184 53 F HN 0.602 nan 8.300 nan 0.000 0.499 54 I N -1.196 119.445 120.570 0.120 0.000 2.828 54 I HA 0.835 5.234 4.170 0.382 0.000 0.302 54 I C -0.693 175.472 176.117 0.081 0.000 1.101 54 I CA -1.261 60.084 61.300 0.075 0.000 1.031 54 I CB 1.588 39.598 38.000 0.017 0.000 1.231 54 I HN 0.479 nan 8.210 nan 0.000 0.427 55 K N 4.088 124.524 120.400 0.061 0.000 2.201 55 K HA 0.771 5.320 4.320 0.382 0.000 0.278 55 K C -0.541 176.072 176.600 0.022 0.000 1.027 55 K CA -0.125 56.195 56.287 0.056 0.000 0.909 55 K CB 1.065 33.596 32.500 0.053 0.000 1.062 55 K HN 0.973 nan 8.250 nan 0.000 0.465 56 V N -1.478 118.451 119.914 0.025 0.000 3.126 56 V HA 0.738 5.087 4.120 0.382 0.000 0.314 56 V C -0.459 175.627 176.094 -0.013 0.000 1.138 56 V CA -1.470 60.826 62.300 -0.007 0.000 1.034 56 V CB 2.000 33.828 31.823 0.009 0.000 1.075 56 V HN 0.818 nan 8.190 nan 0.000 0.442 57 R N 1.318 121.771 120.500 -0.077 0.000 2.338 57 R HA 0.481 5.050 4.340 0.382 0.000 0.317 57 R C -0.678 175.628 176.300 0.011 0.000 0.968 57 R CA -0.428 55.596 56.100 -0.126 0.000 0.849 57 R CB 1.765 31.734 30.300 -0.551 0.000 1.128 57 R HN 0.874 nan 8.270 nan 0.000 0.448 58 Q N 3.500 123.333 119.800 0.055 0.000 2.360 58 Q HA 0.193 4.762 4.340 0.382 0.000 0.254 58 Q C -1.425 174.568 176.000 -0.012 0.000 0.975 58 Q CA -0.422 55.418 55.803 0.061 0.000 0.912 58 Q CB 0.704 29.482 28.738 0.066 0.000 1.212 58 Q HN 0.531 nan 8.270 nan 0.000 0.452 59 Y N 2.591 122.955 120.300 0.107 0.000 2.331 59 Y HA 0.279 5.058 4.550 0.383 0.000 0.338 59 Y C -0.095 175.846 175.900 0.068 0.000 0.992 59 Y CA -0.645 57.518 58.100 0.105 0.000 1.121 59 Y CB 1.363 39.870 38.460 0.078 0.000 1.184 59 Y HN 0.580 nan 8.280 nan 0.000 0.469 60 D N 2.011 122.524 120.400 0.189 0.000 2.277 60 D HA 0.134 5.003 4.640 0.382 0.000 0.250 60 D C -0.215 176.152 176.300 0.112 0.000 1.032 60 D CA -0.420 53.652 54.000 0.120 0.000 0.947 60 D CB 1.270 42.115 40.800 0.075 0.000 1.159 60 D HN 0.565 nan 8.370 nan 0.000 0.460 61 Q N -0.019 119.828 119.800 0.077 0.000 2.435 61 Q HA -0.179 4.390 4.340 0.382 0.000 0.312 61 Q C -0.723 175.314 176.000 0.060 0.000 1.333 61 Q CA 0.301 56.140 55.803 0.060 0.000 0.883 61 Q CB -0.543 28.226 28.738 0.051 0.000 1.170 61 Q HN 0.332 nan 8.270 nan 0.000 0.443 62 I N 1.295 121.903 120.570 0.062 0.000 2.342 62 I HA 0.278 4.677 4.170 0.382 0.000 0.291 62 I C -1.996 174.134 176.117 0.022 0.000 1.010 62 I CA -2.352 58.972 61.300 0.040 0.000 1.308 62 I CB 0.788 38.807 38.000 0.031 0.000 1.400 62 I HN -0.029 nan 8.210 nan 0.000 0.488 63 P HA 0.243 nan 4.420 nan 0.000 0.276 63 P C -0.772 176.530 177.300 0.003 0.000 1.243 63 P CA -0.084 63.022 63.100 0.010 0.000 0.768 63 P CB 0.908 32.613 31.700 0.008 0.000 0.856 64 V N 3.080 122.999 119.914 0.008 0.000 2.709 64 V HA 0.343 4.692 4.120 0.382 0.000 0.308 64 V C -0.107 175.997 176.094 0.016 0.000 1.062 64 V CA -0.630 61.673 62.300 0.006 0.000 0.901 64 V CB 2.155 33.981 31.823 0.005 0.000 1.003 64 V HN 0.459 nan 8.190 nan 0.000 0.425 65 E N 4.189 124.398 120.200 0.015 0.000 2.092 65 E HA 0.632 5.211 4.350 0.382 0.000 0.271 65 E C -1.109 175.513 176.600 0.036 0.000 0.919 65 E CA -0.359 56.058 56.400 0.028 0.000 0.760 65 E CB 1.089 30.798 29.700 0.016 0.000 1.106 65 E HN 0.624 nan 8.360 nan 0.000 0.408 69 H N 1.457 120.527 119.070 0.000 0.000 2.467 69 H HA 0.587 5.372 4.556 0.382 0.000 0.326 69 H C 0.271 175.599 175.328 0.000 0.000 1.094 69 H CA 0.111 56.159 56.048 0.001 0.000 1.253 69 H CB 1.593 31.356 29.762 0.001 0.000 1.439 69 H HN 0.355 nan 8.280 nan 0.000 0.479 70 K N 1.581 122.028 120.400 0.079 0.000 2.218 70 K HA 0.678 5.227 4.320 0.382 0.000 0.276 70 K C -0.355 176.278 176.600 0.055 0.000 1.022 70 K CA -0.104 56.213 56.287 0.049 0.000 0.946 70 K CB 0.971 33.483 32.500 0.020 0.000 1.000 70 K HN 0.795 nan 8.250 nan 0.000 0.468 71 A N 1.066 123.910 122.820 0.039 0.000 2.594 71 A HA 0.828 5.377 4.320 0.382 0.000 0.295 71 A C -1.260 176.339 177.584 0.025 0.000 1.071 71 A CA -0.593 51.463 52.037 0.032 0.000 0.685 71 A CB 1.146 20.165 19.000 0.030 0.000 1.285 71 A HN 0.726 nan 8.150 nan 0.000 0.405 72 I N 1.469 122.053 120.570 0.024 0.000 2.529 72 I HA 0.621 5.020 4.170 0.382 0.000 0.284 72 I C 0.378 176.511 176.117 0.028 0.000 1.088 72 I CA -0.146 61.169 61.300 0.025 0.000 1.062 72 I CB 1.998 40.012 38.000 0.024 0.000 1.218 72 I HN 0.996 nan 8.210 nan 0.000 0.442 73 G N 3.263 112.082 108.800 0.032 0.000 2.650 73 G HA2 0.416 4.605 3.960 0.382 0.000 0.310 73 G HA3 0.416 4.605 3.960 0.382 0.000 0.310 73 G C -1.210 173.720 174.900 0.049 0.000 1.270 73 G CA -0.389 44.732 45.100 0.036 0.000 0.810 73 G HN 0.262 nan 8.290 nan 0.000 0.493 74 T N 0.335 114.919 114.554 0.050 0.000 2.851 74 T HA 0.516 5.095 4.350 0.382 0.000 0.298 74 T C -0.385 174.355 174.700 0.067 0.000 0.977 74 T CA 0.080 62.221 62.100 0.068 0.000 1.126 74 T CB 1.285 70.188 68.868 0.058 0.000 0.916 74 T HN 0.474 nan 8.240 nan 0.000 0.529 75 V N 4.986 124.960 119.914 0.099 0.000 2.577 75 V HA 0.408 4.757 4.120 0.382 0.000 0.303 75 V C -0.342 175.829 176.094 0.128 0.000 1.042 75 V CA -0.880 61.469 62.300 0.082 0.000 0.872 75 V CB 1.752 33.604 31.823 0.049 0.000 0.998 75 V HN 0.720 nan 8.190 nan 0.000 0.423 76 L N 5.126 126.398 121.223 0.081 0.000 2.289 76 L HA 0.633 5.202 4.340 0.382 0.000 0.285 76 L C -0.516 176.388 176.870 0.057 0.000 1.049 76 L CA -0.715 54.173 54.840 0.080 0.000 0.804 76 L CB 1.699 43.782 42.059 0.040 0.000 1.195 76 L HN 0.326 nan 8.230 nan 0.000 0.428 77 V N 2.523 122.478 119.914 0.069 0.000 2.384 77 V HA 0.888 5.237 4.120 0.382 0.000 0.287 77 V C 0.424 176.498 176.094 -0.033 0.000 1.020 77 V CA -0.175 62.131 62.300 0.011 0.000 0.850 77 V CB 1.252 33.088 31.823 0.022 0.000 0.987 77 V HN 0.988 nan 8.190 nan 0.000 0.436 78 G N 5.198 113.976 108.800 -0.038 0.000 2.554 78 G HA2 0.498 4.687 3.960 0.382 0.000 0.306 78 G HA3 0.498 4.687 3.960 0.382 0.000 0.306 78 G C -3.142 171.737 174.900 -0.036 0.000 1.320 78 G CA -0.693 44.381 45.100 -0.043 0.000 0.800 78 G HN 0.380 nan 8.290 nan 0.000 0.481 79 P HA 0.172 nan 4.420 nan 0.000 0.235 79 P C -0.039 177.249 177.300 -0.021 0.000 1.765 79 P CA 0.457 63.543 63.100 -0.023 0.000 1.034 79 P CB -0.019 31.672 31.700 -0.016 0.000 1.984 80 T N 2.428 116.968 114.554 -0.024 0.000 2.867 80 T HA 0.361 4.940 4.350 0.382 0.000 0.282 80 T C -1.130 173.557 174.700 -0.022 0.000 1.000 80 T CA -2.244 59.842 62.100 -0.024 0.000 1.042 80 T CB 0.988 69.840 68.868 -0.027 0.000 0.973 80 T HN 0.069 nan 8.240 nan 0.000 0.465 81 P HA 0.091 nan 4.420 nan 0.000 0.226 81 P C -0.148 177.141 177.300 -0.018 0.000 1.153 81 P CA 0.445 63.534 63.100 -0.018 0.000 0.777 81 P CB 0.229 31.919 31.700 -0.017 0.000 0.794 82 V N -0.347 119.555 119.914 -0.020 0.000 3.120 82 V HA 0.231 4.580 4.120 0.382 0.000 0.303 82 V C -0.506 175.575 176.094 -0.021 0.000 1.238 82 V CA -1.058 61.231 62.300 -0.019 0.000 1.008 82 V CB 2.124 33.936 31.823 -0.019 0.000 1.064 82 V HN -0.140 nan 8.190 nan 0.000 0.434 83 N N 2.529 121.217 118.700 -0.020 0.000 2.475 83 N HA 0.480 5.449 4.740 0.382 0.000 0.267 83 N C -0.827 174.671 175.510 -0.020 0.000 1.169 83 N CA 0.174 53.211 53.050 -0.021 0.000 0.947 83 N CB 1.031 39.505 38.487 -0.021 0.000 1.061 83 N HN 0.537 nan 8.380 nan 0.000 0.466 84 I N 3.203 123.761 120.570 -0.021 0.000 2.406 84 I HA 0.295 4.694 4.170 0.382 0.000 0.290 84 I C -0.181 175.926 176.117 -0.018 0.000 0.999 84 I CA -0.708 60.580 61.300 -0.021 0.000 1.124 84 I CB 1.642 39.627 38.000 -0.025 0.000 1.289 84 I HN 0.161 nan 8.210 nan 0.000 0.441 85 I N 5.704 126.263 120.570 -0.018 0.000 2.306 85 I HA 0.344 4.743 4.170 0.382 0.000 0.288 85 I C 0.839 176.946 176.117 -0.017 0.000 1.036 85 I CA 0.048 61.339 61.300 -0.015 0.000 1.221 85 I CB 0.578 38.569 38.000 -0.015 0.000 1.385 85 I HN 0.613 nan 8.210 nan 0.000 0.472 86 G N 5.668 114.460 108.800 -0.014 0.000 2.537 86 G HA2 0.352 4.541 3.960 0.382 0.000 0.297 86 G HA3 0.352 4.541 3.960 0.382 0.000 0.297 86 G C 0.910 175.802 174.900 -0.012 0.000 1.310 86 G CA -0.514 44.577 45.100 -0.015 0.000 1.027 86 G HN 0.570 nan 8.290 nan 0.000 0.505 87 R N 0.152 120.645 120.500 -0.012 0.000 2.159 87 R HA -0.141 4.428 4.340 0.382 0.000 0.237 87 R C 2.369 178.666 176.300 -0.004 0.000 1.131 87 R CA 1.434 57.528 56.100 -0.009 0.000 0.982 87 R CB -0.172 30.123 30.300 -0.009 0.000 0.868 87 R HN 0.705 nan 8.270 nan 0.000 0.453 88 N N 1.205 119.905 118.700 -0.001 0.000 2.205 88 N HA -0.191 4.778 4.740 0.382 0.000 0.186 88 N C 1.543 177.057 175.510 0.006 0.000 1.015 88 N CA 1.454 54.507 53.050 0.005 0.000 0.862 88 N CB -0.249 38.244 38.487 0.010 0.000 0.986 88 N HN 0.304 nan 8.380 nan 0.000 0.429 89 L N -0.227 120.997 121.223 0.003 0.000 2.357 89 L HA 0.216 4.785 4.340 0.382 0.000 0.211 89 L C 2.441 179.310 176.870 -0.003 0.000 1.075 89 L CA 0.028 54.870 54.840 0.004 0.000 0.830 89 L CB -0.156 41.907 42.059 0.005 0.000 0.996 89 L HN -0.005 nan 8.230 nan 0.000 0.467 90 L N 0.239 121.456 121.223 -0.010 0.000 2.083 90 L HA -0.186 4.383 4.340 0.382 0.000 0.209 90 L C 2.810 179.668 176.870 -0.019 0.000 1.083 90 L CA 1.955 56.783 54.840 -0.021 0.000 0.752 90 L CB -0.879 41.167 42.059 -0.023 0.000 0.899 90 L HN 0.449 nan 8.230 nan 0.000 0.433 91 T N -3.611 110.937 114.554 -0.009 0.000 2.821 91 T HA -0.202 4.377 4.350 0.382 0.000 0.267 91 T C 1.753 176.453 174.700 -0.000 0.000 1.046 91 T CA 0.845 62.942 62.100 -0.005 0.000 1.139 91 T CB -0.268 68.600 68.868 -0.000 0.000 0.871 91 T HN 0.370 nan 8.240 nan 0.000 0.454 92 Q N 1.050 120.853 119.800 0.005 0.000 2.170 92 Q HA 0.035 4.604 4.340 0.382 0.000 0.203 92 Q C 2.353 178.365 176.000 0.021 0.000 0.976 92 Q CA 1.496 57.308 55.803 0.015 0.000 0.858 92 Q CB -0.487 28.262 28.738 0.019 0.000 0.907 92 Q HN 0.850 nan 8.270 nan 0.000 0.433 93 I N -3.425 117.149 120.570 0.006 0.000 3.812 93 I HA 0.336 4.735 4.170 0.382 0.000 0.320 93 I C 0.802 176.897 176.117 -0.036 0.000 1.276 93 I CA 0.169 61.468 61.300 -0.002 0.000 1.164 93 I CB -0.339 37.627 38.000 -0.056 0.000 1.009 93 I HN 0.071 nan 8.210 nan 0.000 0.431 97 L N 1.919 123.159 121.223 0.028 0.000 2.289 97 L HA 0.615 5.184 4.340 0.382 0.000 0.285 97 L C -0.127 176.803 176.870 0.100 0.000 1.049 97 L CA -0.852 54.025 54.840 0.063 0.000 0.804 97 L CB 1.070 43.178 42.059 0.081 0.000 1.195 97 L HN 0.651 nan 8.230 nan 0.000 0.428 98 N N 3.952 122.726 118.700 0.123 0.000 2.235 98 N HA 0.671 5.640 4.740 0.382 0.000 0.293 98 N C -1.195 174.451 175.510 0.226 0.000 1.083 98 N CA -0.318 52.792 53.050 0.100 0.000 0.801 98 N CB 2.982 41.486 38.487 0.028 0.000 1.559 98 N HN 0.414 nan 8.380 nan 0.000 0.472 99 F N 0.000 119.936 119.950 -0.023 0.000 2.286 99 F HA 0.000 4.756 4.527 0.382 0.000 0.279 99 F CA 0.000 57.987 58.000 -0.021 0.000 1.383 99 F CB 0.000 38.980 39.000 -0.033 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574