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 3em4_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGL DATA SEQUENCE GGFIKVRQYD QIPVEICGHK VIGTVLVGPT PVNIIGRNLL 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 0.000 177.321 177.300 0.035 0.000 1.155 1 P CA 0.000 63.127 63.100 0.045 0.000 0.800 1 P CB 0.000 31.725 31.700 0.041 0.000 0.726 2 Q N 0.931 120.749 119.800 0.031 0.000 2.294 2 Q HA 0.574 4.914 4.340 0.000 0.000 0.257 2 Q C -1.032 174.991 176.000 0.037 0.000 0.955 2 Q CA -0.373 55.450 55.803 0.034 0.000 0.936 2 Q CB 0.548 29.306 28.738 0.033 0.000 1.188 2 Q HN 0.265 nan 8.270 nan 0.000 0.420 3 I N 3.061 123.658 120.570 0.044 0.000 2.509 3 I HA 0.265 4.435 4.170 0.000 0.000 0.293 3 I C 0.133 176.293 176.117 0.072 0.000 1.020 3 I CA -0.287 61.042 61.300 0.050 0.000 1.088 3 I CB 1.988 40.013 38.000 0.042 0.000 1.267 3 I HN 0.682 nan 8.210 nan 0.000 0.430 4 T N 5.929 120.535 114.554 0.086 0.000 2.766 4 T HA 0.393 4.744 4.350 0.000 0.000 0.295 4 T C 0.871 175.664 174.700 0.155 0.000 1.024 4 T CA 0.154 62.343 62.100 0.149 0.000 1.018 4 T CB 0.411 69.377 68.868 0.163 0.000 1.002 4 T HN 0.502 nan 8.240 nan 0.000 0.532 5 L N 1.741 123.087 121.223 0.206 0.000 3.069 5 L HA 0.296 4.636 4.340 0.000 0.000 0.271 5 L C 0.948 177.895 176.870 0.127 0.000 1.201 5 L CA -0.382 54.530 54.840 0.119 0.000 1.015 5 L CB 0.185 42.268 42.059 0.040 0.000 1.371 5 L HN 0.695 nan 8.230 nan 0.000 0.574 6 W N 1.746 123.043 121.300 -0.004 0.000 2.425 6 W HA -0.046 4.614 4.660 -0.000 0.000 0.277 6 W C 1.517 178.032 176.519 -0.006 0.000 1.231 6 W CA 0.902 58.244 57.345 -0.006 0.000 1.248 6 W CB -0.173 29.285 29.460 -0.004 0.000 1.117 6 W HN 0.025 nan 8.180 nan 0.000 0.568 7 K N 1.089 121.619 120.400 0.217 0.000 2.352 7 K HA 0.572 4.892 4.320 0.000 0.000 0.240 7 K C 0.088 176.733 176.600 0.074 0.000 1.017 7 K CA -1.002 55.355 56.287 0.116 0.000 0.851 7 K CB 0.409 32.966 32.500 0.095 0.000 1.261 7 K HN 0.021 nan 8.250 nan 0.000 0.451 8 R N 1.729 122.256 120.500 0.046 0.000 2.537 8 R HA 0.168 4.508 4.340 0.000 0.000 0.280 8 R C -2.167 174.152 176.300 0.032 0.000 1.058 8 R CA -1.415 54.703 56.100 0.029 0.000 1.057 8 R CB 0.117 30.427 30.300 0.017 0.000 0.973 8 R HN 0.474 nan 8.270 nan 0.000 0.438 9 P HA 0.146 nan 4.420 nan 0.000 0.237 9 P C -0.522 176.790 177.300 0.019 0.000 1.788 9 P CA 0.007 63.124 63.100 0.027 0.000 1.061 9 P CB 0.122 31.838 31.700 0.027 0.000 1.967 10 L N 2.647 123.881 121.223 0.019 0.000 2.305 10 L HA 0.426 4.766 4.340 0.000 0.000 0.281 10 L C 0.882 177.761 176.870 0.015 0.000 1.085 10 L CA -0.690 54.158 54.840 0.014 0.000 0.813 10 L CB 1.352 43.418 42.059 0.012 0.000 1.157 10 L HN 0.106 nan 8.230 nan 0.000 0.436 11 V N -0.552 119.369 119.914 0.013 0.000 3.102 11 V HA 0.572 4.693 4.120 0.000 0.000 0.312 11 V C -0.113 175.989 176.094 0.012 0.000 1.135 11 V CA -0.679 61.630 62.300 0.016 0.000 1.022 11 V CB 1.886 33.722 31.823 0.021 0.000 1.056 11 V HN 0.600 nan 8.190 nan 0.000 0.436 12 T N 3.815 118.377 114.554 0.013 0.000 2.817 12 T HA 0.657 5.007 4.350 0.000 0.000 0.293 12 T C -0.066 174.641 174.700 0.012 0.000 0.964 12 T CA 0.086 62.191 62.100 0.009 0.000 1.085 12 T CB 0.228 69.100 68.868 0.007 0.000 0.921 12 T HN 0.877 nan 8.240 nan 0.000 0.502 13 I N -0.657 119.917 120.570 0.007 0.000 2.797 13 I HA 0.959 5.129 4.170 0.000 0.000 0.307 13 I C -0.087 176.031 176.117 0.002 0.000 1.033 13 I CA -1.528 59.776 61.300 0.008 0.000 1.071 13 I CB 1.753 39.756 38.000 0.006 0.000 1.255 13 I HN 0.520 nan 8.210 nan 0.000 0.445 14 R N 4.446 124.948 120.500 0.003 0.000 2.439 14 R HA 0.837 5.177 4.340 0.000 0.000 0.310 14 R C -1.448 174.847 176.300 -0.007 0.000 0.955 14 R CA -0.528 55.570 56.100 -0.003 0.000 0.853 14 R CB 1.213 31.513 30.300 -0.001 0.000 1.171 14 R HN 0.884 nan 8.270 nan 0.000 0.449 15 I N 1.280 121.840 120.570 -0.017 0.000 2.497 15 I HA 0.564 4.734 4.170 0.000 0.000 0.284 15 I C 0.896 176.993 176.117 -0.033 0.000 1.060 15 I CA 0.272 61.557 61.300 -0.025 0.000 1.071 15 I CB 1.940 39.920 38.000 -0.035 0.000 1.216 15 I HN 1.155 nan 8.210 nan 0.000 0.442 16 G N 4.690 113.472 108.800 -0.028 0.000 2.273 16 G HA2 -0.178 3.783 3.960 0.000 0.000 0.280 16 G HA3 -0.178 3.783 3.960 0.000 0.000 0.280 16 G C 1.022 175.908 174.900 -0.022 0.000 1.047 16 G CA 0.318 45.401 45.100 -0.029 0.000 0.869 16 G HN 2.041 nan 8.290 nan 0.000 0.502 17 G N -1.738 107.052 108.800 -0.017 0.000 2.269 17 G HA2 -0.275 3.685 3.960 0.000 0.000 0.277 17 G HA3 -0.275 3.685 3.960 0.000 0.000 0.277 17 G C 0.361 175.251 174.900 -0.017 0.000 1.008 17 G CA 1.101 46.192 45.100 -0.014 0.000 0.774 17 G HN 1.026 nan 8.290 nan 0.000 0.511 18 Q N -0.924 118.863 119.800 -0.022 0.000 2.256 18 Q HA 0.647 4.988 4.340 0.000 0.000 0.254 18 Q C 0.602 176.591 176.000 -0.018 0.000 0.916 18 Q CA 0.173 55.962 55.803 -0.023 0.000 0.932 18 Q CB 1.318 30.037 28.738 -0.031 0.000 1.207 18 Q HN 0.999 nan 8.270 nan 0.000 0.426 19 L N 2.364 123.578 121.223 -0.014 0.000 2.276 19 L HA 0.572 4.912 4.340 0.000 0.000 0.286 19 L C 0.195 177.058 176.870 -0.012 0.000 1.061 19 L CA -0.404 54.429 54.840 -0.011 0.000 0.807 19 L CB 0.114 42.169 42.059 -0.008 0.000 1.177 19 L HN 0.541 nan 8.230 nan 0.000 0.429 20 K N 2.428 122.822 120.400 -0.010 0.000 2.477 20 K HA 0.603 4.923 4.320 0.000 0.000 0.255 20 K C -1.112 175.484 176.600 -0.006 0.000 0.952 20 K CA -0.776 55.505 56.287 -0.011 0.000 0.826 20 K CB 2.976 35.466 32.500 -0.016 0.000 1.331 20 K HN 0.840 nan 8.250 nan 0.000 0.437 21 E N 1.222 121.419 120.200 -0.006 0.000 2.200 21 E HA 0.468 4.818 4.350 0.000 0.000 0.283 21 E C -1.366 175.232 176.600 -0.004 0.000 1.015 21 E CA -0.443 55.956 56.400 -0.002 0.000 0.819 21 E CB 1.193 30.892 29.700 -0.002 0.000 1.081 21 E HN 0.636 nan 8.360 nan 0.000 0.397 22 A N 3.958 126.778 122.820 -0.001 0.000 2.515 22 A HA 0.508 4.828 4.320 0.000 0.000 0.296 22 A C -1.689 175.896 177.584 0.001 0.000 1.094 22 A CA -0.784 51.252 52.037 -0.002 0.000 0.718 22 A CB 1.314 20.312 19.000 -0.003 0.000 1.307 22 A HN 0.555 nan 8.150 nan 0.000 0.408 23 L N 1.634 122.856 121.223 -0.002 0.000 2.276 23 L HA 0.507 4.847 4.340 0.000 0.000 0.286 23 L C -0.637 176.232 176.870 -0.001 0.000 1.061 23 L CA -0.241 54.599 54.840 -0.001 0.000 0.807 23 L CB 0.559 42.616 42.059 -0.004 0.000 1.177 23 L HN 0.569 nan 8.230 nan 0.000 0.429 24 L N 4.981 126.205 121.223 0.003 0.000 2.385 24 L HA 0.262 4.602 4.340 0.000 0.000 0.281 24 L C -0.458 176.411 176.870 -0.001 0.000 1.106 24 L CA -0.024 54.816 54.840 0.001 0.000 0.856 24 L CB 0.224 42.285 42.059 0.003 0.000 1.186 24 L HN 0.590 nan 8.230 nan 0.000 0.453 25 D N 1.760 122.157 120.400 -0.005 0.000 2.440 25 D HA 0.126 4.766 4.640 0.000 0.000 0.252 25 D C 1.084 177.380 176.300 -0.007 0.000 1.180 25 D CA -0.429 53.567 54.000 -0.007 0.000 0.894 25 D CB 1.524 42.316 40.800 -0.013 0.000 1.111 25 D HN 0.558 nan 8.370 nan 0.000 0.544 26 T N -0.188 114.364 114.554 -0.003 0.000 3.035 26 T HA 0.062 4.412 4.350 0.000 0.000 0.268 26 T C 1.633 176.331 174.700 -0.003 0.000 1.109 26 T CA 0.591 62.691 62.100 0.001 0.000 1.119 26 T CB 0.094 68.969 68.868 0.011 0.000 0.900 26 T HN 0.304 nan 8.240 nan 0.000 0.503 27 G N 0.536 109.330 108.800 -0.010 0.000 3.141 27 G HA2 0.529 4.490 3.960 0.000 0.000 0.218 27 G HA3 0.529 4.490 3.960 0.000 0.000 0.218 27 G C 0.342 175.229 174.900 -0.022 0.000 1.170 27 G CA -0.016 45.075 45.100 -0.015 0.000 0.769 27 G HN 0.797 nan 8.290 nan 0.000 0.546 28 A N 0.260 123.068 122.820 -0.020 0.000 2.287 28 A HA 0.556 4.876 4.320 0.000 0.000 0.317 28 A C 0.510 178.082 177.584 -0.019 0.000 1.220 28 A CA -0.487 51.534 52.037 -0.026 0.000 0.835 28 A CB 1.034 20.018 19.000 -0.026 0.000 1.180 28 A HN 0.023 nan 8.150 nan 0.000 0.500 29 D N 0.833 121.220 120.400 -0.021 0.000 2.144 29 D HA -0.037 4.603 4.640 0.000 0.000 0.200 29 D C 0.041 176.336 176.300 -0.007 0.000 0.978 29 D CA 1.646 55.639 54.000 -0.011 0.000 0.833 29 D CB 0.255 41.049 40.800 -0.010 0.000 0.961 29 D HN 0.612 nan 8.370 nan 0.000 0.470 30 D N -0.892 119.500 120.400 -0.013 0.000 2.374 30 D HA 0.276 4.916 4.640 0.000 0.000 0.239 30 D C -0.386 175.911 176.300 -0.005 0.000 0.991 30 D CA -0.305 53.692 54.000 -0.004 0.000 0.960 30 D CB 1.560 42.358 40.800 -0.003 0.000 1.284 30 D HN -0.253 nan 8.370 nan 0.000 0.512 31 T N 0.572 115.129 114.554 0.005 0.000 2.767 31 T HA 0.464 4.814 4.350 0.000 0.000 0.288 31 T C -0.238 174.467 174.700 0.008 0.000 0.963 31 T CA -0.449 61.653 62.100 0.005 0.000 1.019 31 T CB 0.794 69.669 68.868 0.011 0.000 0.923 31 T HN 0.025 nan 8.240 nan 0.000 0.468 32 V N 5.558 125.470 119.914 -0.002 0.000 2.525 32 V HA 0.515 4.636 4.120 0.000 0.000 0.299 32 V C -0.460 175.628 176.094 -0.010 0.000 1.034 32 V CA -0.867 61.431 62.300 -0.004 0.000 0.863 32 V CB 1.580 33.394 31.823 -0.015 0.000 0.999 32 V HN 0.722 nan 8.190 nan 0.000 0.423 33 L N 2.527 123.743 121.223 -0.011 0.000 2.333 33 L HA 0.798 5.138 4.340 0.000 0.000 0.269 33 L C 0.758 177.612 176.870 -0.028 0.000 1.010 33 L CA -0.658 54.169 54.840 -0.022 0.000 0.818 33 L CB 1.696 43.736 42.059 -0.031 0.000 1.306 33 L HN 0.823 nan 8.230 nan 0.000 0.430 34 E N 1.184 121.366 120.200 -0.030 0.000 2.416 34 E HA 0.087 4.437 4.350 0.000 0.000 0.254 34 E C -0.041 176.533 176.600 -0.043 0.000 1.241 34 E CA -0.479 55.902 56.400 -0.032 0.000 0.969 34 E CB 0.306 29.990 29.700 -0.027 0.000 0.999 34 E HN 0.570 nan 8.360 nan 0.000 0.481 35 E N 0.381 120.555 120.200 -0.044 0.000 2.465 35 E HA 0.255 4.605 4.350 0.000 0.000 0.260 35 E C 0.082 176.643 176.600 -0.065 0.000 0.980 35 E CA 0.554 56.920 56.400 -0.056 0.000 0.927 35 E CB -0.001 29.670 29.700 -0.049 0.000 0.934 35 E HN 0.616 nan 8.360 nan 0.000 0.459 36 M N 1.856 121.402 119.600 -0.089 0.000 2.523 36 M HA 0.354 4.834 4.480 0.000 0.000 0.287 36 M C -1.285 174.932 176.300 -0.138 0.000 1.160 36 M CA -0.677 54.563 55.300 -0.100 0.000 0.902 36 M CB 1.483 34.022 32.600 -0.102 0.000 1.752 36 M HN -0.003 nan 8.290 nan 0.000 0.504 37 N N 2.457 121.086 118.700 -0.118 0.000 2.458 37 N HA 0.578 5.319 4.740 0.000 0.000 0.270 37 N C -1.579 173.814 175.510 -0.195 0.000 1.102 37 N CA -0.109 52.866 53.050 -0.125 0.000 0.967 37 N CB 1.223 39.673 38.487 -0.060 0.000 1.078 37 N HN 0.525 nan 8.380 nan 0.000 0.471 38 L N 3.873 124.899 121.223 -0.329 0.000 2.362 38 L HA 0.525 4.865 4.340 0.000 0.000 0.271 38 L C -2.009 174.772 176.870 -0.148 0.000 1.002 38 L CA -1.813 52.781 54.840 -0.410 0.000 0.818 38 L CB 2.181 43.664 42.059 -0.960 0.000 1.298 38 L HN 0.337 nan 8.230 nan 0.000 0.420 39 P HA 0.432 nan 4.420 nan 0.000 0.274 39 P C -0.062 177.389 177.300 0.251 0.000 1.246 39 P CA 0.147 63.316 63.100 0.116 0.000 0.795 39 P CB 1.119 32.858 31.700 0.065 0.000 1.006 40 G N -1.662 107.293 108.800 0.258 0.000 2.661 40 G HA2 0.312 4.272 3.960 0.000 0.000 0.685 40 G HA3 0.312 4.272 3.960 0.000 0.000 0.685 40 G C -0.475 174.598 174.900 0.287 0.000 1.298 40 G CA -0.292 44.957 45.100 0.249 0.000 0.855 40 G HN 0.672 nan 8.290 nan 0.000 0.560 41 K N -0.033 120.441 120.400 0.123 0.000 2.295 41 K HA 0.674 4.994 4.320 0.000 0.000 0.270 41 K C 0.426 176.980 176.600 -0.076 0.000 1.011 41 K CA 0.777 57.036 56.287 -0.047 0.000 0.953 41 K CB 0.516 32.950 32.500 -0.109 0.000 0.956 41 K HN 1.880 nan 8.250 nan 0.000 0.477 42 W N -1.916 119.207 121.300 -0.296 0.000 3.083 42 W HA 0.731 5.391 4.660 0.001 0.000 0.333 42 W C -0.435 175.923 176.519 -0.268 0.000 1.217 42 W CA -0.888 56.153 57.345 -0.508 0.000 1.170 42 W CB 0.457 29.276 29.460 -1.069 0.000 1.437 42 W HN 0.825 nan 8.180 nan 0.000 0.557 43 K N 2.370 122.781 120.400 0.019 0.000 2.259 43 K HA 0.679 4.999 4.320 0.000 0.000 0.249 43 K C -2.824 173.930 176.600 0.256 0.000 0.942 43 K CA -1.717 54.566 56.287 -0.007 0.000 0.816 43 K CB 0.785 33.263 32.500 -0.036 0.000 1.155 43 K HN 0.350 nan 8.250 nan 0.000 0.428 44 P HA 0.401 nan 4.420 nan 0.000 0.271 44 P C -0.463 176.924 177.300 0.145 0.000 1.216 44 P CA 0.030 63.290 63.100 0.266 0.000 0.776 44 P CB 0.893 32.723 31.700 0.216 0.000 0.881 45 K N 2.332 122.811 120.400 0.130 0.000 2.536 45 K HA 0.695 5.015 4.320 0.000 0.000 0.269 45 K C -0.786 175.883 176.600 0.115 0.000 0.965 45 K CA -0.744 55.607 56.287 0.106 0.000 0.860 45 K CB 1.541 34.096 32.500 0.091 0.000 1.423 45 K HN 0.423 nan 8.250 nan 0.000 0.438 46 M N 2.357 122.045 119.600 0.147 0.000 2.436 46 M HA 0.669 5.149 4.480 0.000 0.000 0.331 46 M C -0.180 176.260 176.300 0.234 0.000 1.135 46 M CA -1.110 54.326 55.300 0.227 0.000 0.987 46 M CB 0.762 33.544 32.600 0.303 0.000 1.687 46 M HN 0.822 nan 8.290 nan 0.000 0.445 47 I N -0.808 119.821 120.570 0.099 0.000 2.828 47 I HA 1.045 5.215 4.170 0.000 0.000 0.302 47 I C -0.241 175.437 176.117 -0.731 0.000 1.101 47 I CA -0.831 60.353 61.300 -0.194 0.000 1.031 47 I CB 2.525 40.449 38.000 -0.127 0.000 1.231 47 I HN 0.649 nan 8.210 nan 0.000 0.427 48 G N 1.449 109.466 108.800 -1.305 0.000 2.612 48 G HA2 0.759 4.719 3.960 0.000 0.000 0.298 48 G HA3 0.759 4.719 3.960 0.000 0.000 0.298 48 G C -0.890 173.647 174.900 -0.604 0.000 1.336 48 G CA -0.436 43.815 45.100 -1.415 0.000 0.953 48 G HN 1.064 nan 8.290 nan 0.000 0.482 49 G N -0.800 107.803 108.800 -0.329 0.000 3.259 49 G HA2 0.564 4.524 3.960 0.000 0.000 0.178 49 G HA3 0.564 4.524 3.960 0.000 0.000 0.178 49 G C -0.437 174.420 174.900 -0.071 0.000 1.129 49 G CA -0.936 44.070 45.100 -0.157 0.000 0.816 49 G HN 0.686 nan 8.290 nan 0.000 0.634 50 L N 0.834 122.035 121.223 -0.037 0.000 2.397 50 L HA 0.469 4.809 4.340 0.000 0.000 0.271 50 L C 1.517 178.390 176.870 0.005 0.000 1.148 50 L CA 0.778 55.615 54.840 -0.004 0.000 0.825 50 L CB 0.864 42.919 42.059 -0.007 0.000 1.117 50 L HN 1.130 nan 8.230 nan 0.000 0.456 51 G N 1.330 110.147 108.800 0.028 0.000 2.213 51 G HA2 0.010 3.970 3.960 0.000 0.000 0.236 51 G HA3 0.010 3.970 3.960 0.000 0.000 0.236 51 G C 0.442 175.380 174.900 0.063 0.000 0.991 51 G CA -0.052 45.068 45.100 0.034 0.000 0.629 51 G HN 1.494 nan 8.290 nan 0.000 0.517 52 G N -1.548 107.314 108.800 0.103 0.000 2.331 52 G HA2 0.446 4.406 3.960 0.000 0.000 0.402 52 G HA3 0.446 4.406 3.960 0.000 0.000 0.402 52 G C -0.757 174.297 174.900 0.256 0.000 1.275 52 G CA -0.158 45.064 45.100 0.203 0.000 1.003 52 G HN 1.025 nan 8.290 nan 0.000 0.500 53 F N 0.309 120.262 119.950 0.004 0.000 2.483 53 F HA 0.839 5.365 4.527 -0.001 0.000 0.329 53 F C 1.106 176.910 175.800 0.006 0.000 1.064 53 F CA -0.682 57.322 58.000 0.006 0.000 0.986 53 F CB 1.725 40.730 39.000 0.008 0.000 1.218 53 F HN 0.636 nan 8.300 nan 0.000 0.484 54 I N -0.513 120.151 120.570 0.155 0.000 2.785 54 I HA 0.607 4.777 4.170 0.000 0.000 0.302 54 I C -1.100 175.079 176.117 0.104 0.000 1.069 54 I CA -1.238 60.120 61.300 0.097 0.000 1.045 54 I CB 2.192 40.213 38.000 0.034 0.000 1.236 54 I HN 0.472 nan 8.210 nan 0.000 0.429 55 K N 4.626 125.073 120.400 0.079 0.000 2.234 55 K HA 0.644 4.964 4.320 0.000 0.000 0.282 55 K C -0.785 175.839 176.600 0.039 0.000 1.039 55 K CA -0.441 55.889 56.287 0.072 0.000 0.928 55 K CB 1.306 33.845 32.500 0.065 0.000 1.039 55 K HN 0.688 nan 8.250 nan 0.000 0.470 56 V N 0.589 120.530 119.914 0.044 0.000 3.141 56 V HA 0.651 4.771 4.120 0.000 0.000 0.312 56 V C -0.953 175.147 176.094 0.011 0.000 1.157 56 V CA -1.254 61.054 62.300 0.014 0.000 1.041 56 V CB 1.839 33.679 31.823 0.028 0.000 1.071 56 V HN 0.788 nan 8.190 nan 0.000 0.441 57 R N 1.249 121.721 120.500 -0.046 0.000 2.393 57 R HA 0.507 4.847 4.340 0.000 0.000 0.310 57 R C -0.759 175.566 176.300 0.042 0.000 0.968 57 R CA -0.480 55.570 56.100 -0.084 0.000 0.867 57 R CB 1.859 31.835 30.300 -0.539 0.000 1.124 57 R HN 0.888 nan 8.270 nan 0.000 0.450 58 Q N 3.398 123.233 119.800 0.058 0.000 2.368 58 Q HA 0.209 4.549 4.340 0.000 0.000 0.256 58 Q C -1.468 174.505 176.000 -0.046 0.000 0.980 58 Q CA -0.460 55.380 55.803 0.062 0.000 0.887 58 Q CB 0.695 29.475 28.738 0.070 0.000 1.221 58 Q HN 0.509 nan 8.270 nan 0.000 0.458 59 Y N 2.266 122.640 120.300 0.123 0.000 2.341 59 Y HA 0.310 4.860 4.550 -0.000 0.000 0.337 59 Y C -0.040 175.906 175.900 0.077 0.000 1.014 59 Y CA -0.649 57.522 58.100 0.118 0.000 1.111 59 Y CB 1.372 39.884 38.460 0.086 0.000 1.194 59 Y HN 0.571 nan 8.280 nan 0.000 0.462 60 D N 1.971 122.480 120.400 0.181 0.000 2.268 60 D HA 0.196 4.836 4.640 0.000 0.000 0.249 60 D C -0.414 175.954 176.300 0.113 0.000 1.008 60 D CA -0.410 53.660 54.000 0.117 0.000 0.939 60 D CB 1.320 42.163 40.800 0.072 0.000 1.170 60 D HN 0.575 nan 8.370 nan 0.000 0.468 61 Q N -0.046 119.802 119.800 0.080 0.000 2.452 61 Q HA -0.165 4.175 4.340 0.000 0.000 0.318 61 Q C -0.586 175.454 176.000 0.067 0.000 1.386 61 Q CA 0.356 56.197 55.803 0.063 0.000 0.872 61 Q CB -0.790 27.980 28.738 0.053 0.000 1.151 61 Q HN 0.340 nan 8.270 nan 0.000 0.417 62 I N 1.744 122.355 120.570 0.068 0.000 2.315 62 I HA 0.280 4.450 4.170 0.000 0.000 0.291 62 I C -1.739 174.396 176.117 0.030 0.000 1.006 62 I CA -2.443 58.886 61.300 0.048 0.000 1.265 62 I CB 0.457 38.484 38.000 0.045 0.000 1.387 62 I HN -0.031 nan 8.210 nan 0.000 0.475 63 P HA 0.241 nan 4.420 nan 0.000 0.271 63 P C -0.643 176.663 177.300 0.010 0.000 1.216 63 P CA -0.042 63.069 63.100 0.017 0.000 0.776 63 P CB 1.215 32.923 31.700 0.014 0.000 0.881 64 V N 0.603 120.526 119.914 0.015 0.000 2.888 64 V HA 0.599 4.719 4.120 0.000 0.000 0.309 64 V C 0.160 176.267 176.094 0.023 0.000 1.114 64 V CA -0.803 61.505 62.300 0.013 0.000 0.940 64 V CB 1.769 33.599 31.823 0.012 0.000 1.021 64 V HN 0.577 nan 8.190 nan 0.000 0.426 65 E N 3.605 123.817 120.200 0.021 0.000 2.113 65 E HA 0.749 5.099 4.350 0.000 0.000 0.273 65 E C -0.902 175.723 176.600 0.041 0.000 0.924 65 E CA -0.442 55.977 56.400 0.033 0.000 0.764 65 E CB 1.544 31.256 29.700 0.019 0.000 1.104 65 E HN 0.685 nan 8.360 nan 0.000 0.406 66 I N 1.697 122.309 120.570 0.070 0.000 2.371 66 I HA 0.232 4.402 4.170 0.000 0.000 0.282 66 I C -0.057 176.136 176.117 0.127 0.000 1.031 66 I CA -0.615 60.729 61.300 0.073 0.000 1.180 66 I CB 1.131 39.162 38.000 0.052 0.000 1.336 66 I HN 0.787 nan 8.210 nan 0.000 0.467 67 C N 5.534 124.887 119.300 0.089 0.000 4.056 67 C HA -0.146 4.314 4.460 0.000 0.000 0.302 67 C C 1.544 176.584 174.990 0.084 0.000 1.356 67 C CA 0.617 59.693 59.018 0.096 0.000 2.074 67 C CB -2.495 25.317 27.740 0.121 0.000 1.328 67 C HN 1.293 nan 8.230 nan 0.000 0.684 68 G N -0.322 108.487 108.800 0.015 0.000 2.143 68 G HA2 -0.250 3.710 3.960 0.000 0.000 0.248 68 G HA3 -0.250 3.710 3.960 0.000 0.000 0.248 68 G C -0.378 174.408 174.900 -0.190 0.000 0.991 68 G CA 0.702 45.749 45.100 -0.087 0.000 0.689 68 G HN 0.984 nan 8.290 nan 0.000 0.522 69 H N -0.023 119.048 119.070 0.002 0.000 2.646 69 H HA 0.638 5.194 4.556 0.000 0.000 0.328 69 H C 0.400 175.730 175.328 0.003 0.000 0.998 69 H CA 0.316 56.366 56.048 0.003 0.000 1.225 69 H CB 1.303 31.067 29.762 0.004 0.000 1.457 69 H HN 0.487 nan 8.280 nan 0.000 0.505 70 K N 3.205 123.664 120.400 0.098 0.000 2.266 70 K HA 0.561 4.881 4.320 0.000 0.000 0.274 70 K C -0.204 176.433 176.600 0.061 0.000 1.090 70 K CA -0.470 55.852 56.287 0.059 0.000 0.925 70 K CB -0.191 32.327 32.500 0.029 0.000 1.225 70 K HN 0.486 nan 8.250 nan 0.000 0.458 71 V N -0.910 119.036 119.914 0.053 0.000 2.994 71 V HA 0.900 5.020 4.120 0.000 0.000 0.318 71 V C -0.173 175.940 176.094 0.031 0.000 1.085 71 V CA -1.209 61.115 62.300 0.040 0.000 0.998 71 V CB 1.325 33.167 31.823 0.033 0.000 1.063 71 V HN 1.011 nan 8.190 nan 0.000 0.447 72 I N 0.343 120.930 120.570 0.029 0.000 2.569 72 I HA 1.080 5.250 4.170 0.000 0.000 0.290 72 I C -0.086 176.050 176.117 0.031 0.000 1.088 72 I CA 0.297 61.614 61.300 0.029 0.000 1.047 72 I CB 1.583 39.601 38.000 0.029 0.000 1.237 72 I HN 1.246 nan 8.210 nan 0.000 0.421 73 G N 3.147 111.969 108.800 0.036 0.000 2.435 73 G HA2 0.396 4.357 3.960 0.000 0.000 0.296 73 G HA3 0.396 4.357 3.960 0.000 0.000 0.296 73 G C -1.318 173.614 174.900 0.053 0.000 1.240 73 G CA -0.581 44.543 45.100 0.039 0.000 0.872 73 G HN 0.613 nan 8.290 nan 0.000 0.480 74 T N 0.599 115.185 114.554 0.053 0.000 2.794 74 T HA 0.513 4.863 4.350 0.000 0.000 0.296 74 T C -0.258 174.487 174.700 0.074 0.000 0.949 74 T CA 0.060 62.203 62.100 0.071 0.000 1.101 74 T CB 1.207 70.111 68.868 0.060 0.000 0.905 74 T HN 0.495 nan 8.240 nan 0.000 0.516 75 V N 5.528 125.508 119.914 0.110 0.000 2.540 75 V HA 0.447 4.567 4.120 0.000 0.000 0.302 75 V C -0.141 176.040 176.094 0.146 0.000 1.035 75 V CA -0.885 61.473 62.300 0.097 0.000 0.873 75 V CB 1.595 33.455 31.823 0.062 0.000 0.992 75 V HN 0.714 nan 8.190 nan 0.000 0.428 76 L N 5.131 126.412 121.223 0.095 0.000 2.325 76 L HA 0.724 5.064 4.340 0.000 0.000 0.279 76 L C -0.651 176.262 176.870 0.071 0.000 1.054 76 L CA -0.773 54.125 54.840 0.097 0.000 0.804 76 L CB 1.748 43.840 42.059 0.054 0.000 1.200 76 L HN 0.313 nan 8.230 nan 0.000 0.436 77 V N 1.735 121.697 119.914 0.080 0.000 2.483 77 V HA 0.932 5.052 4.120 0.000 0.000 0.297 77 V C 0.253 176.338 176.094 -0.014 0.000 1.027 77 V CA -0.199 62.113 62.300 0.021 0.000 0.855 77 V CB 1.338 33.170 31.823 0.015 0.000 0.995 77 V HN 1.021 nan 8.190 nan 0.000 0.424 78 G N 5.232 114.017 108.800 -0.026 0.000 2.341 78 G HA2 0.439 4.399 3.960 0.000 0.000 0.299 78 G HA3 0.439 4.399 3.960 0.000 0.000 0.299 78 G C -3.160 171.726 174.900 -0.024 0.000 1.274 78 G CA -0.504 44.578 45.100 -0.030 0.000 0.853 78 G HN 0.379 nan 8.290 nan 0.000 0.493 79 P HA 0.203 nan 4.420 nan 0.000 0.226 79 P C 0.071 177.363 177.300 -0.013 0.000 1.783 79 P CA 0.335 63.426 63.100 -0.014 0.000 0.980 79 P CB -0.065 31.631 31.700 -0.007 0.000 1.967 80 T N 1.561 116.105 114.554 -0.018 0.000 2.845 80 T HA 0.326 4.676 4.350 0.000 0.000 0.288 80 T C -1.349 173.340 174.700 -0.017 0.000 0.980 80 T CA -2.003 60.086 62.100 -0.020 0.000 1.071 80 T CB 0.671 69.525 68.868 -0.023 0.000 0.941 80 T HN -0.031 nan 8.240 nan 0.000 0.487 81 P HA 0.081 nan 4.420 nan 0.000 0.221 81 P C -0.099 177.193 177.300 -0.013 0.000 1.145 81 P CA 0.459 63.551 63.100 -0.013 0.000 0.795 81 P CB 0.224 31.916 31.700 -0.013 0.000 0.775 82 V N -1.134 118.771 119.914 -0.015 0.000 3.077 82 V HA 0.265 4.385 4.120 0.000 0.000 0.299 82 V C -1.455 174.629 176.094 -0.016 0.000 1.276 82 V CA -1.117 61.174 62.300 -0.014 0.000 0.993 82 V CB 2.218 34.034 31.823 -0.012 0.000 1.076 82 V HN -0.234 nan 8.190 nan 0.000 0.434 83 N N 4.402 123.093 118.700 -0.014 0.000 2.492 83 N HA 0.448 5.189 4.740 0.000 0.000 0.262 83 N C -0.761 174.742 175.510 -0.012 0.000 1.202 83 N CA 0.395 53.436 53.050 -0.014 0.000 0.926 83 N CB 1.004 39.483 38.487 -0.014 0.000 1.078 83 N HN 0.580 nan 8.380 nan 0.000 0.454 84 I N 2.717 123.280 120.570 -0.012 0.000 2.500 84 I HA 0.250 4.420 4.170 0.000 0.000 0.286 84 I C -0.588 175.523 176.117 -0.009 0.000 1.063 84 I CA -0.678 60.615 61.300 -0.012 0.000 1.062 84 I CB 1.520 39.509 38.000 -0.018 0.000 1.223 84 I HN 0.242 nan 8.210 nan 0.000 0.435 85 I N 6.115 126.681 120.570 -0.007 0.000 2.291 85 I HA 0.320 4.490 4.170 0.000 0.000 0.292 85 I C 1.034 177.147 176.117 -0.007 0.000 1.064 85 I CA 0.363 61.660 61.300 -0.005 0.000 1.269 85 I CB 0.854 38.852 38.000 -0.004 0.000 1.418 85 I HN 0.573 nan 8.210 nan 0.000 0.485 86 G N 4.936 113.732 108.800 -0.006 0.000 2.525 86 G HA2 0.298 4.258 3.960 0.000 0.000 0.287 86 G HA3 0.298 4.258 3.960 0.000 0.000 0.287 86 G C 0.774 175.671 174.900 -0.006 0.000 1.350 86 G CA -0.560 44.535 45.100 -0.008 0.000 1.039 86 G HN 0.566 nan 8.290 nan 0.000 0.513 87 R N 0.141 120.638 120.500 -0.005 0.000 2.189 87 R HA -0.086 4.254 4.340 0.000 0.000 0.218 87 R C 2.365 178.664 176.300 -0.003 0.000 1.074 87 R CA 1.061 57.159 56.100 -0.004 0.000 0.991 87 R CB -0.096 30.203 30.300 -0.002 0.000 0.883 87 R HN 0.689 nan 8.270 nan 0.000 0.457 88 N N 0.896 119.597 118.700 0.001 0.000 2.166 88 N HA -0.181 4.559 4.740 0.000 0.000 0.186 88 N C 1.422 176.933 175.510 0.003 0.000 1.019 88 N CA 1.374 54.427 53.050 0.005 0.000 0.856 88 N CB -0.131 38.364 38.487 0.012 0.000 0.993 88 N HN 0.132 nan 8.380 nan 0.000 0.426 89 L N 0.582 121.806 121.223 0.001 0.000 2.298 89 L HA 0.263 4.603 4.340 0.000 0.000 0.209 89 L C 2.533 179.393 176.870 -0.018 0.000 1.084 89 L CA 0.415 55.254 54.840 -0.003 0.000 0.816 89 L CB -0.661 41.399 42.059 0.002 0.000 0.967 89 L HN 0.081 nan 8.230 nan 0.000 0.460 90 L N -1.230 119.981 121.223 -0.020 0.000 2.046 90 L HA -0.214 4.126 4.340 0.000 0.000 0.208 90 L C 2.363 179.210 176.870 -0.039 0.000 1.077 90 L CA 1.466 56.287 54.840 -0.032 0.000 0.747 90 L CB -0.987 41.059 42.059 -0.022 0.000 0.896 90 L HN 0.220 nan 8.230 nan 0.000 0.432 91 T N -0.646 113.894 114.554 -0.023 0.000 2.699 91 T HA -0.302 4.048 4.350 0.000 0.000 0.268 91 T C 2.234 176.919 174.700 -0.025 0.000 1.036 91 T CA 1.986 64.074 62.100 -0.020 0.000 1.147 91 T CB -0.357 68.505 68.868 -0.009 0.000 0.862 91 T HN 0.571 nan 8.240 nan 0.000 0.446 92 Q N 0.404 120.192 119.800 -0.021 0.000 2.291 92 Q HA 0.140 4.480 4.340 0.000 0.000 0.205 92 Q C 1.906 177.887 176.000 -0.032 0.000 0.970 92 Q CA 1.078 56.873 55.803 -0.014 0.000 0.876 92 Q CB -0.862 27.876 28.738 0.000 0.000 0.935 92 Q HN 0.766 nan 8.270 nan 0.000 0.455 93 I N -0.589 119.932 120.570 -0.082 0.000 3.891 93 I HA 0.331 4.501 4.170 0.000 0.000 0.331 93 I C 1.364 177.372 176.117 -0.181 0.000 1.406 93 I CA 0.240 61.426 61.300 -0.190 0.000 1.139 93 I CB 0.125 37.907 38.000 -0.364 0.000 1.056 93 I HN 0.414 nan 8.210 nan 0.000 0.399 94 G N 1.456 110.203 108.800 -0.089 0.000 2.203 94 G HA2 -0.335 3.625 3.960 0.000 0.000 0.263 94 G HA3 -0.335 3.625 3.960 0.000 0.000 0.263 94 G C 0.444 175.305 174.900 -0.066 0.000 1.012 94 G CA 0.229 45.293 45.100 -0.061 0.000 0.749 94 G HN 0.512 nan 8.290 nan 0.000 0.512 95 C N 2.118 121.371 119.300 -0.078 0.000 2.648 95 C HA 0.667 5.127 4.460 0.000 0.000 0.415 95 C C 1.311 176.284 174.990 -0.029 0.000 1.366 95 C CA 0.716 59.699 59.018 -0.058 0.000 1.756 95 C CB -0.787 26.917 27.740 -0.060 0.000 2.549 95 C HN 1.037 nan 8.230 nan 0.000 0.597 96 T N 4.938 119.483 114.554 -0.016 0.000 2.924 96 T HA 0.584 4.934 4.350 0.000 0.000 0.291 96 T C -0.673 174.036 174.700 0.016 0.000 1.045 96 T CA -0.852 61.246 62.100 -0.004 0.000 1.015 96 T CB 1.059 69.921 68.868 -0.011 0.000 1.103 96 T HN 0.634 nan 8.240 nan 0.000 0.496 97 L N 2.162 123.406 121.223 0.034 0.000 2.292 97 L HA 0.541 4.881 4.340 0.000 0.000 0.284 97 L C -0.434 176.480 176.870 0.073 0.000 1.065 97 L CA -0.686 54.202 54.840 0.079 0.000 0.806 97 L CB 0.865 42.997 42.059 0.122 0.000 1.175 97 L HN 0.695 nan 8.230 nan 0.000 0.431 98 N N 3.432 122.198 118.700 0.110 0.000 2.310 98 N HA 0.704 5.445 4.740 0.000 0.000 0.292 98 N C -1.141 174.473 175.510 0.174 0.000 1.049 98 N CA -0.378 52.696 53.050 0.040 0.000 0.849 98 N CB 1.915 40.412 38.487 0.016 0.000 1.532 98 N HN 0.384 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.956 119.950 0.010 0.000 2.286 99 F HA 0.000 4.528 4.527 0.001 0.000 0.279 99 F CA 0.000 58.008 58.000 0.013 0.000 1.383 99 F CB 0.000 39.006 39.000 0.009 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574