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 1c6y_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPV VTIKIGGQLM EALIDTGADD TVLEEMDLPG RWKPKIIGGI DATA SEQUENCE GGFVKVRQYD QIPIEICGHK VIGTVLVGPT PTNIIGRNLL 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 0.000 177.312 177.300 0.019 0.000 1.155 1 P CA 0.000 63.112 63.100 0.019 0.000 0.800 1 P CB 0.000 31.712 31.700 0.021 0.000 0.726 2 Q N 0.906 120.721 119.800 0.024 0.000 2.464 2 Q HA 0.578 4.919 4.340 0.002 0.000 0.256 2 Q C -1.137 174.884 176.000 0.034 0.000 1.020 2 Q CA -0.419 55.400 55.803 0.028 0.000 0.716 2 Q CB 0.462 29.219 28.738 0.031 0.000 1.230 2 Q HN 0.342 nan 8.270 nan 0.000 0.494 3 I N 3.856 124.443 120.570 0.029 0.000 2.342 3 I HA 0.253 4.424 4.170 0.002 0.000 0.291 3 I C 0.683 176.820 176.117 0.033 0.000 1.010 3 I CA -0.539 60.781 61.300 0.033 0.000 1.308 3 I CB 1.406 39.419 38.000 0.021 0.000 1.400 3 I HN 0.616 nan 8.210 nan 0.000 0.488 4 T N 3.885 118.475 114.554 0.060 0.000 2.816 4 T HA 0.425 4.776 4.350 0.002 0.000 0.282 4 T C 0.556 175.250 174.700 -0.009 0.000 0.993 4 T CA -0.711 61.419 62.100 0.051 0.000 0.994 4 T CB 1.424 70.417 68.868 0.209 0.000 1.025 4 T HN 0.456 nan 8.240 nan 0.000 0.529 5 L N -0.195 120.931 121.223 -0.162 0.000 2.872 5 L HA 0.304 4.645 4.340 0.002 0.000 0.245 5 L C 0.969 177.706 176.870 -0.222 0.000 1.211 5 L CA -0.427 54.296 54.840 -0.195 0.000 1.013 5 L CB -0.278 41.638 42.059 -0.238 0.000 1.326 5 L HN 0.761 nan 8.230 nan 0.000 0.525 6 W N 0.159 121.456 121.300 -0.004 0.000 2.519 6 W HA -0.019 4.642 4.660 0.002 0.000 0.266 6 W C 1.215 177.730 176.519 -0.007 0.000 1.253 6 W CA -0.038 57.304 57.345 -0.006 0.000 1.274 6 W CB 0.142 29.599 29.460 -0.004 0.000 1.114 6 W HN 0.174 nan 8.180 nan 0.000 0.596 7 Q N -1.084 118.821 119.800 0.174 0.000 2.633 7 Q HA 0.395 4.736 4.340 0.002 0.000 0.292 7 Q C -0.349 175.679 176.000 0.045 0.000 1.089 7 Q CA -0.941 54.922 55.803 0.101 0.000 0.811 7 Q CB 1.053 29.847 28.738 0.093 0.000 1.472 7 Q HN -0.156 nan 8.270 nan 0.000 0.464 8 R N 2.018 122.535 120.500 0.028 0.000 2.370 8 R HA 0.222 4.563 4.340 0.002 0.000 0.309 8 R C -1.969 174.337 176.300 0.010 0.000 1.059 8 R CA -1.346 54.760 56.100 0.009 0.000 0.981 8 R CB 0.104 30.407 30.300 0.005 0.000 0.972 8 R HN 0.342 nan 8.270 nan 0.000 0.437 9 P HA 0.020 nan 4.420 nan 0.000 0.266 9 P C -0.658 176.643 177.300 0.001 0.000 1.419 9 P CA 0.110 63.212 63.100 0.003 0.000 1.112 9 P CB 0.402 32.099 31.700 -0.006 0.000 1.438 10 V N 4.874 124.792 119.914 0.006 0.000 2.483 10 V HA 0.440 4.561 4.120 0.002 0.000 0.295 10 V C 0.838 176.935 176.094 0.005 0.000 1.035 10 V CA -0.664 61.638 62.300 0.003 0.000 0.896 10 V CB 1.911 33.737 31.823 0.004 0.000 0.986 10 V HN 0.400 nan 8.190 nan 0.000 0.447 11 V N 1.330 121.245 119.914 0.001 0.000 3.155 11 V HA 0.778 4.899 4.120 0.002 0.000 0.313 11 V C -0.248 175.847 176.094 0.002 0.000 1.162 11 V CA -0.686 61.615 62.300 0.003 0.000 1.048 11 V CB 2.132 33.955 31.823 0.000 0.000 1.092 11 V HN 0.736 nan 8.190 nan 0.000 0.447 12 T N 3.342 117.898 114.554 0.004 0.000 2.794 12 T HA 0.752 5.103 4.350 0.002 0.000 0.280 12 T C -0.101 174.601 174.700 0.003 0.000 0.987 12 T CA -0.128 61.973 62.100 0.003 0.000 0.993 12 T CB 0.938 69.808 68.868 0.004 0.000 0.939 12 T HN 0.919 nan 8.240 nan 0.000 0.449 13 I N -0.576 119.994 120.570 0.000 0.000 3.023 13 I HA 0.760 4.931 4.170 0.002 0.000 0.312 13 I C -0.633 175.483 176.117 -0.001 0.000 1.056 13 I CA -1.265 60.035 61.300 0.001 0.000 1.033 13 I CB 2.123 40.121 38.000 -0.004 0.000 1.233 13 I HN 0.333 nan 8.210 nan 0.000 0.462 14 K N 3.570 123.970 120.400 -0.000 0.000 2.502 14 K HA 0.514 4.835 4.320 0.002 0.000 0.254 14 K C -1.750 174.844 176.600 -0.010 0.000 0.947 14 K CA -0.613 55.671 56.287 -0.004 0.000 0.834 14 K CB 1.619 34.119 32.500 0.000 0.000 1.112 14 K HN 0.587 nan 8.250 nan 0.000 0.427 15 I N 3.362 123.920 120.570 -0.020 0.000 2.382 15 I HA 0.205 4.376 4.170 0.002 0.000 0.285 15 I C 0.784 176.878 176.117 -0.037 0.000 1.007 15 I CA 0.023 61.303 61.300 -0.033 0.000 1.142 15 I CB 0.889 38.862 38.000 -0.045 0.000 1.289 15 I HN 0.993 nan 8.210 nan 0.000 0.453 16 G N 5.075 113.853 108.800 -0.037 0.000 2.395 16 G HA2 -0.167 3.794 3.960 0.002 0.000 0.300 16 G HA3 -0.167 3.794 3.960 0.002 0.000 0.300 16 G C 1.047 175.933 174.900 -0.024 0.000 0.998 16 G CA 0.849 45.929 45.100 -0.035 0.000 1.046 16 G HN 1.484 nan 8.290 nan 0.000 0.513 17 G N -1.978 106.811 108.800 -0.017 0.000 2.179 17 G HA2 -0.168 3.793 3.960 0.002 0.000 0.260 17 G HA3 -0.168 3.793 3.960 0.002 0.000 0.260 17 G C 0.169 175.062 174.900 -0.012 0.000 0.977 17 G CA 0.991 46.084 45.100 -0.012 0.000 0.641 17 G HN 1.380 nan 8.290 nan 0.000 0.533 18 Q N -0.221 119.570 119.800 -0.015 0.000 2.333 18 Q HA 0.691 5.032 4.340 0.002 0.000 0.267 18 Q C -0.157 175.836 176.000 -0.012 0.000 1.012 18 Q CA -0.638 55.157 55.803 -0.014 0.000 0.824 18 Q CB 2.210 30.937 28.738 -0.018 0.000 1.290 18 Q HN 0.353 nan 8.270 nan 0.000 0.449 19 L N 3.966 125.184 121.223 -0.008 0.000 2.289 19 L HA 0.564 4.905 4.340 0.002 0.000 0.285 19 L C 0.179 177.045 176.870 -0.007 0.000 1.049 19 L CA -0.221 54.616 54.840 -0.006 0.000 0.804 19 L CB 0.578 42.635 42.059 -0.003 0.000 1.195 19 L HN 0.588 nan 8.230 nan 0.000 0.428 20 M N 0.644 120.239 119.600 -0.007 0.000 2.575 20 M HA 0.573 5.054 4.480 0.002 0.000 0.284 20 M C -1.258 175.039 176.300 -0.006 0.000 1.253 20 M CA -0.911 54.384 55.300 -0.008 0.000 0.861 20 M CB 2.245 34.838 32.600 -0.012 0.000 1.733 20 M HN 0.287 nan 8.290 nan 0.000 0.462 21 E N 0.816 121.013 120.200 -0.005 0.000 2.343 21 E HA 0.716 5.067 4.350 0.002 0.000 0.269 21 E C -0.922 175.674 176.600 -0.006 0.000 1.047 21 E CA -0.441 55.956 56.400 -0.004 0.000 0.874 21 E CB 1.793 31.492 29.700 -0.002 0.000 1.033 21 E HN 0.713 nan 8.360 nan 0.000 0.409 22 A N 2.336 125.153 122.820 -0.006 0.000 2.594 22 A HA 0.462 4.783 4.320 0.002 0.000 0.295 22 A C -1.733 175.846 177.584 -0.008 0.000 1.071 22 A CA -0.730 51.302 52.037 -0.008 0.000 0.685 22 A CB 1.144 20.139 19.000 -0.009 0.000 1.285 22 A HN 0.451 nan 8.150 nan 0.000 0.405 23 L N 2.071 123.288 121.223 -0.010 0.000 2.289 23 L HA 0.602 4.943 4.340 0.002 0.000 0.285 23 L C -0.519 176.343 176.870 -0.014 0.000 1.049 23 L CA -0.246 54.587 54.840 -0.011 0.000 0.804 23 L CB 0.642 42.693 42.059 -0.013 0.000 1.195 23 L HN 0.553 nan 8.230 nan 0.000 0.428 24 I N 5.037 125.599 120.570 -0.014 0.000 2.406 24 I HA 0.118 4.289 4.170 0.002 0.000 0.293 24 I C -0.322 175.784 176.117 -0.019 0.000 1.101 24 I CA 0.237 61.527 61.300 -0.016 0.000 1.334 24 I CB 0.098 38.089 38.000 -0.015 0.000 1.421 24 I HN 0.559 nan 8.210 nan 0.000 0.513 25 D N 5.288 125.677 120.400 -0.020 0.000 2.453 25 D HA 0.114 4.755 4.640 0.002 0.000 0.238 25 D C 1.152 177.440 176.300 -0.021 0.000 1.088 25 D CA -0.353 53.634 54.000 -0.022 0.000 0.854 25 D CB 1.477 42.263 40.800 -0.023 0.000 1.076 25 D HN 0.601 nan 8.370 nan 0.000 0.533 26 T N -0.209 114.332 114.554 -0.021 0.000 3.055 26 T HA 0.060 4.411 4.350 0.002 0.000 0.265 26 T C 1.647 176.336 174.700 -0.018 0.000 1.111 26 T CA 0.682 62.772 62.100 -0.017 0.000 1.118 26 T CB 0.190 69.050 68.868 -0.013 0.000 0.909 26 T HN 0.285 nan 8.240 nan 0.000 0.501 27 G N 0.787 109.572 108.800 -0.024 0.000 2.777 27 G HA2 0.484 4.445 3.960 0.002 0.000 0.211 27 G HA3 0.484 4.445 3.960 0.002 0.000 0.211 27 G C 0.567 175.452 174.900 -0.026 0.000 1.149 27 G CA 0.071 45.155 45.100 -0.026 0.000 0.785 27 G HN 0.804 nan 8.290 nan 0.000 0.536 28 A N 0.614 123.420 122.820 -0.024 0.000 2.301 28 A HA 0.504 4.825 4.320 0.002 0.000 0.298 28 A C 0.724 178.298 177.584 -0.016 0.000 1.185 28 A CA -0.404 51.619 52.037 -0.024 0.000 0.830 28 A CB 0.683 19.669 19.000 -0.024 0.000 1.112 28 A HN 0.097 nan 8.150 nan 0.000 0.508 29 D N 0.719 121.110 120.400 -0.014 0.000 2.194 29 D HA -0.018 4.623 4.640 0.002 0.000 0.204 29 D C 0.167 176.466 176.300 -0.003 0.000 0.964 29 D CA 1.184 55.180 54.000 -0.006 0.000 0.846 29 D CB 0.396 41.195 40.800 -0.002 0.000 0.962 29 D HN 0.658 nan 8.370 nan 0.000 0.490 30 D N -0.509 119.889 120.400 -0.003 0.000 2.497 30 D HA 0.232 4.873 4.640 0.002 0.000 0.243 30 D C -0.816 175.484 176.300 0.000 0.000 1.039 30 D CA -0.302 53.700 54.000 0.003 0.000 1.052 30 D CB 2.268 43.075 40.800 0.010 0.000 1.344 30 D HN -0.256 nan 8.370 nan 0.000 0.553 31 T N 0.791 115.348 114.554 0.006 0.000 2.743 31 T HA 0.371 4.722 4.350 0.002 0.000 0.292 31 T C -0.300 174.405 174.700 0.008 0.000 0.972 31 T CA -0.466 61.636 62.100 0.004 0.000 0.967 31 T CB 0.822 69.693 68.868 0.006 0.000 0.926 31 T HN 0.065 nan 8.240 nan 0.000 0.459 32 V N 6.230 126.144 119.914 -0.000 0.000 2.347 32 V HA 0.470 4.591 4.120 0.002 0.000 0.280 32 V C 0.023 176.114 176.094 -0.005 0.000 1.021 32 V CA -0.782 61.518 62.300 -0.001 0.000 0.847 32 V CB 0.826 32.642 31.823 -0.011 0.000 0.990 32 V HN 0.729 nan 8.190 nan 0.000 0.444 33 L N 2.763 123.986 121.223 0.000 0.000 2.331 33 L HA 0.595 4.936 4.340 0.002 0.000 0.268 33 L C 0.789 177.652 176.870 -0.013 0.000 1.015 33 L CA -0.756 54.079 54.840 -0.008 0.000 0.807 33 L CB 1.464 43.518 42.059 -0.009 0.000 1.293 33 L HN 0.548 nan 8.230 nan 0.000 0.451 34 E N 0.563 120.752 120.200 -0.018 0.000 2.585 34 E HA 0.031 4.382 4.350 0.002 0.000 0.256 34 E C -0.628 175.957 176.600 -0.025 0.000 1.383 34 E CA -0.499 55.888 56.400 -0.021 0.000 1.029 34 E CB 0.445 30.133 29.700 -0.020 0.000 1.044 34 E HN 0.408 nan 8.360 nan 0.000 0.595 35 E N 1.560 121.743 120.200 -0.028 0.000 2.220 35 E HA 0.105 4.456 4.350 0.002 0.000 0.272 35 E C 0.107 176.689 176.600 -0.030 0.000 1.099 35 E CA 0.351 56.731 56.400 -0.033 0.000 0.907 35 E CB -0.346 29.335 29.700 -0.032 0.000 1.022 35 E HN 0.371 nan 8.360 nan 0.000 0.428 36 M N -0.005 119.576 119.600 -0.032 0.000 2.534 36 M HA 0.338 4.819 4.480 0.002 0.000 0.280 36 M C -1.721 174.561 176.300 -0.030 0.000 1.217 36 M CA -1.016 54.263 55.300 -0.035 0.000 0.893 36 M CB 2.496 35.066 32.600 -0.051 0.000 1.730 36 M HN -0.007 nan 8.290 nan 0.000 0.483 37 D N 3.554 123.943 120.400 -0.017 0.000 2.485 37 D HA 0.415 5.056 4.640 0.002 0.000 0.221 37 D C -0.676 175.602 176.300 -0.038 0.000 1.112 37 D CA -0.171 53.843 54.000 0.023 0.000 0.911 37 D CB 0.945 41.783 40.800 0.064 0.000 1.019 37 D HN 0.633 nan 8.370 nan 0.000 0.516 38 L N 2.602 123.705 121.223 -0.200 0.000 2.397 38 L HA 0.196 4.537 4.340 0.002 0.000 0.271 38 L C -1.663 175.063 176.870 -0.240 0.000 1.148 38 L CA -1.510 53.084 54.840 -0.410 0.000 0.825 38 L CB 0.593 42.057 42.059 -0.993 0.000 1.117 38 L HN 0.144 nan 8.230 nan 0.000 0.456 39 P HA 0.209 nan 4.420 nan 0.000 0.267 39 P C -0.105 177.244 177.300 0.082 0.000 1.209 39 P CA 0.279 63.383 63.100 0.008 0.000 0.763 39 P CB 0.813 32.508 31.700 -0.009 0.000 0.816 40 G N 2.844 111.767 108.800 0.205 0.000 2.357 40 G HA2 0.026 3.987 3.960 0.002 0.000 0.643 40 G HA3 0.026 3.987 3.960 0.002 0.000 0.643 40 G C -1.397 173.718 174.900 0.358 0.000 1.358 40 G CA -1.163 44.097 45.100 0.266 0.000 0.986 40 G HN 0.527 nan 8.290 nan 0.000 0.620 41 R N 0.511 121.126 120.500 0.193 0.000 2.308 41 R HA 0.572 4.913 4.340 0.002 0.000 0.305 41 R C 0.602 176.889 176.300 -0.020 0.000 1.053 41 R CA -0.380 55.735 56.100 0.025 0.000 0.957 41 R CB 0.717 30.983 30.300 -0.058 0.000 1.022 41 R HN 0.649 nan 8.270 nan 0.000 0.461 42 W N 2.038 123.189 121.300 -0.247 0.000 2.576 42 W HA 0.585 5.246 4.660 0.002 0.000 0.360 42 W C -0.925 175.454 176.519 -0.234 0.000 1.109 42 W CA -1.186 55.889 57.345 -0.450 0.000 1.237 42 W CB 0.651 29.620 29.460 -0.817 0.000 1.369 42 W HN 0.457 nan 8.180 nan 0.000 0.609 43 K N 0.881 121.369 120.400 0.148 0.000 2.482 43 K HA 0.523 4.844 4.320 0.002 0.000 0.251 43 K C -3.077 173.639 176.600 0.193 0.000 0.936 43 K CA -1.968 54.385 56.287 0.110 0.000 0.791 43 K CB 2.294 34.803 32.500 0.015 0.000 1.213 43 K HN -0.036 nan 8.250 nan 0.000 0.428 44 P HA 0.110 nan 4.420 nan 0.000 0.271 44 P C -1.212 176.137 177.300 0.081 0.000 1.218 44 P CA -0.321 62.873 63.100 0.156 0.000 0.780 44 P CB 0.623 32.424 31.700 0.169 0.000 0.901 45 K N 2.141 122.577 120.400 0.062 0.000 2.527 45 K HA 0.527 4.848 4.320 0.002 0.000 0.260 45 K C -1.488 175.148 176.600 0.060 0.000 0.937 45 K CA -0.635 55.685 56.287 0.054 0.000 0.826 45 K CB 1.518 34.046 32.500 0.047 0.000 1.359 45 K HN 0.322 nan 8.250 nan 0.000 0.434 46 I N 6.134 126.752 120.570 0.080 0.000 2.420 46 I HA 0.310 4.481 4.170 0.002 0.000 0.282 46 I C 0.165 176.398 176.117 0.194 0.000 1.019 46 I CA -0.862 60.511 61.300 0.122 0.000 1.130 46 I CB 0.970 39.037 38.000 0.112 0.000 1.262 46 I HN 0.487 nan 8.210 nan 0.000 0.454 47 I N 1.996 122.653 120.570 0.145 0.000 2.664 47 I HA 0.874 5.045 4.170 0.002 0.000 0.308 47 I C 0.300 176.396 176.117 -0.035 0.000 0.984 47 I CA -0.527 60.828 61.300 0.092 0.000 1.213 47 I CB 1.649 39.657 38.000 0.014 0.000 1.379 47 I HN 0.523 nan 8.210 nan 0.000 0.501 48 G N 2.652 111.261 108.800 -0.318 0.000 2.557 48 G HA2 0.629 4.590 3.960 0.002 0.000 0.310 48 G HA3 0.629 4.590 3.960 0.002 0.000 0.310 48 G C -0.378 174.184 174.900 -0.563 0.000 1.328 48 G CA -0.500 43.990 45.100 -1.017 0.000 0.945 48 G HN 1.049 nan 8.290 nan 0.000 0.494 49 G N 0.881 109.423 108.800 -0.430 0.000 2.857 49 G HA2 0.430 4.391 3.960 0.002 0.000 0.217 49 G HA3 0.430 4.391 3.960 0.002 0.000 0.217 49 G C 0.910 175.684 174.900 -0.209 0.000 1.357 49 G CA -0.610 44.343 45.100 -0.244 0.000 1.033 49 G HN 0.378 nan 8.290 nan 0.000 0.571 50 I N 0.792 121.285 120.570 -0.127 0.000 2.315 50 I HA -0.023 4.148 4.170 0.002 0.000 0.248 50 I C 2.298 178.371 176.117 -0.073 0.000 1.117 50 I CA 1.652 62.898 61.300 -0.089 0.000 1.404 50 I CB -0.711 37.252 38.000 -0.062 0.000 1.071 50 I HN 0.477 nan 8.210 nan 0.000 0.419 51 G N 0.078 108.835 108.800 -0.071 0.000 3.936 51 G HA2 0.506 4.467 3.960 0.002 0.000 0.296 51 G HA3 0.506 4.467 3.960 0.002 0.000 0.296 51 G C 0.498 175.378 174.900 -0.034 0.000 1.121 51 G CA 0.406 45.481 45.100 -0.042 0.000 0.899 51 G HN 0.610 nan 8.290 nan 0.000 0.542 52 G N -0.503 108.255 108.800 -0.069 0.000 2.353 52 G HA2 0.115 4.076 3.960 0.002 0.000 0.615 52 G HA3 0.115 4.076 3.960 0.002 0.000 0.615 52 G C -1.116 173.700 174.900 -0.141 0.000 1.280 52 G CA -1.217 43.873 45.100 -0.017 0.000 1.000 52 G HN 0.202 nan 8.290 nan 0.000 0.516 53 F N -0.174 119.774 119.950 -0.005 0.000 2.421 53 F HA 0.652 5.178 4.527 -0.001 0.000 0.337 53 F C 0.829 176.625 175.800 -0.006 0.000 1.105 53 F CA -0.545 57.452 58.000 -0.005 0.000 1.049 53 F CB 2.181 41.179 39.000 -0.003 0.000 1.139 53 F HN 0.320 nan 8.300 nan 0.000 0.479 54 V N 2.861 122.841 119.914 0.110 0.000 2.715 54 V HA 0.363 4.484 4.120 0.002 0.000 0.310 54 V C -0.449 175.685 176.094 0.068 0.000 1.054 54 V CA -1.354 60.983 62.300 0.062 0.000 0.928 54 V CB 2.046 33.873 31.823 0.007 0.000 1.007 54 V HN 0.562 nan 8.190 nan 0.000 0.437 55 K N 2.914 123.337 120.400 0.039 0.000 2.268 55 K HA 0.588 4.909 4.320 0.002 0.000 0.276 55 K C -0.696 175.894 176.600 -0.017 0.000 1.080 55 K CA -0.314 55.988 56.287 0.025 0.000 0.910 55 K CB 1.079 33.591 32.500 0.021 0.000 1.163 55 K HN 0.672 nan 8.250 nan 0.000 0.465 56 V N 1.290 121.195 119.914 -0.016 0.000 2.881 56 V HA 0.598 4.719 4.120 0.002 0.000 0.316 56 V C -0.542 175.504 176.094 -0.081 0.000 1.070 56 V CA -1.158 61.110 62.300 -0.052 0.000 0.976 56 V CB 1.643 33.454 31.823 -0.021 0.000 1.038 56 V HN 0.660 nan 8.190 nan 0.000 0.446 57 R N 2.335 122.734 120.500 -0.169 0.000 2.207 57 R HA 0.413 4.754 4.340 0.002 0.000 0.334 57 R C -0.389 175.833 176.300 -0.130 0.000 1.013 57 R CA -0.340 55.609 56.100 -0.252 0.000 0.858 57 R CB 1.340 31.207 30.300 -0.721 0.000 1.094 57 R HN 0.858 nan 8.270 nan 0.000 0.457 58 Q N 3.221 122.993 119.800 -0.047 0.000 2.279 58 Q HA 0.164 4.505 4.340 0.002 0.000 0.256 58 Q C -1.300 174.678 176.000 -0.036 0.000 0.937 58 Q CA -0.206 55.599 55.803 0.004 0.000 0.933 58 Q CB 0.710 29.470 28.738 0.037 0.000 1.189 58 Q HN 0.537 nan 8.270 nan 0.000 0.417 59 Y N 2.363 122.715 120.300 0.087 0.000 2.393 59 Y HA 0.273 4.824 4.550 0.002 0.000 0.341 59 Y C -0.526 175.411 175.900 0.062 0.000 0.988 59 Y CA -0.724 57.431 58.100 0.092 0.000 1.078 59 Y CB 1.884 40.388 38.460 0.073 0.000 1.203 59 Y HN 0.664 nan 8.280 nan 0.000 0.453 60 D N 0.701 121.234 120.400 0.221 0.000 2.326 60 D HA 0.242 4.883 4.640 0.002 0.000 0.248 60 D C -0.879 175.488 176.300 0.112 0.000 1.001 60 D CA -0.516 53.563 54.000 0.132 0.000 0.961 60 D CB 0.993 41.847 40.800 0.089 0.000 1.183 60 D HN 0.507 nan 8.370 nan 0.000 0.502 61 Q N 0.025 119.870 119.800 0.075 0.000 2.402 61 Q HA -0.206 4.135 4.340 0.002 0.000 0.356 61 Q C -1.065 174.964 176.000 0.050 0.000 1.344 61 Q CA 0.722 56.558 55.803 0.055 0.000 1.062 61 Q CB -1.340 27.426 28.738 0.046 0.000 1.268 61 Q HN 0.243 nan 8.270 nan 0.000 0.383 62 I N 1.968 122.565 120.570 0.046 0.000 2.353 62 I HA 0.416 4.587 4.170 0.002 0.000 0.293 62 I C -1.947 174.178 176.117 0.013 0.000 0.992 62 I CA -2.570 58.742 61.300 0.020 0.000 1.268 62 I CB 0.890 38.895 38.000 0.007 0.000 1.387 62 I HN 0.333 nan 8.210 nan 0.000 0.478 63 P HA 0.431 nan 4.420 nan 0.000 0.287 63 P C -0.898 176.405 177.300 0.004 0.000 1.294 63 P CA -0.293 62.812 63.100 0.009 0.000 0.776 63 P CB 1.088 32.792 31.700 0.007 0.000 0.889 64 I N 2.524 123.102 120.570 0.013 0.000 2.465 64 I HA 0.292 4.463 4.170 0.002 0.000 0.291 64 I C 0.522 176.655 176.117 0.026 0.000 1.014 64 I CA -0.447 60.860 61.300 0.011 0.000 1.093 64 I CB 2.257 40.261 38.000 0.006 0.000 1.267 64 I HN 0.178 nan 8.210 nan 0.000 0.431 65 E N 6.708 126.922 120.200 0.023 0.000 2.070 65 E HA 0.404 4.755 4.350 0.002 0.000 0.261 65 E C -0.814 175.808 176.600 0.036 0.000 0.926 65 E CA -0.295 56.128 56.400 0.038 0.000 0.760 65 E CB 0.960 30.677 29.700 0.028 0.000 1.133 65 E HN 0.463 nan 8.360 nan 0.000 0.420 66 I N 2.687 123.283 120.570 0.043 0.000 2.294 66 I HA 0.063 4.234 4.170 0.002 0.000 0.295 66 I C 0.098 176.242 176.117 0.046 0.000 1.098 66 I CA -0.572 60.742 61.300 0.023 0.000 1.277 66 I CB 0.302 38.294 38.000 -0.013 0.000 1.434 66 I HN 0.672 nan 8.210 nan 0.000 0.498 67 C N 5.092 124.414 119.300 0.037 0.000 4.209 67 C HA -0.142 4.319 4.460 0.002 0.000 0.305 67 C C 1.640 176.669 174.990 0.065 0.000 1.339 67 C CA 0.333 59.376 59.018 0.043 0.000 2.062 67 C CB -2.651 25.111 27.740 0.037 0.000 1.307 67 C HN 1.268 nan 8.230 nan 0.000 0.706 68 G N -0.622 108.212 108.800 0.057 0.000 2.212 68 G HA2 -0.302 3.659 3.960 0.002 0.000 0.266 68 G HA3 -0.302 3.659 3.960 0.002 0.000 0.266 68 G C 0.030 174.969 174.900 0.066 0.000 0.978 68 G CA 0.728 45.856 45.100 0.048 0.000 0.632 68 G HN 1.090 nan 8.290 nan 0.000 0.537 69 H N 0.820 119.890 119.070 0.000 0.000 2.820 69 H HA 0.508 5.065 4.556 0.002 0.000 0.278 69 H C 0.413 175.741 175.328 0.001 0.000 1.142 69 H CA -0.203 55.845 56.048 0.001 0.000 1.346 69 H CB 0.924 30.687 29.762 0.002 0.000 1.438 69 H HN 0.225 nan 8.280 nan 0.000 0.473 70 K N 4.818 125.283 120.400 0.108 0.000 2.349 70 K HA 0.250 4.571 4.320 0.002 0.000 0.288 70 K C -0.767 175.923 176.600 0.150 0.000 1.058 70 K CA -0.331 56.012 56.287 0.093 0.000 0.953 70 K CB -0.048 32.470 32.500 0.029 0.000 0.997 70 K HN 0.378 nan 8.250 nan 0.000 0.477 71 V N 1.669 121.657 119.914 0.123 0.000 3.164 71 V HA 0.724 4.845 4.120 0.002 0.000 0.313 71 V C -0.690 175.436 176.094 0.053 0.000 1.188 71 V CA -1.119 61.242 62.300 0.101 0.000 1.058 71 V CB 1.568 33.433 31.823 0.070 0.000 1.110 71 V HN 0.771 nan 8.190 nan 0.000 0.453 72 I N -0.437 120.158 120.570 0.041 0.000 2.802 72 I HA 0.901 5.072 4.170 0.002 0.000 0.298 72 I C -0.035 176.098 176.117 0.028 0.000 1.176 72 I CA 0.370 61.689 61.300 0.032 0.000 1.025 72 I CB 1.994 40.013 38.000 0.032 0.000 1.243 72 I HN 1.344 nan 8.210 nan 0.000 0.424 73 G N 2.686 111.504 108.800 0.030 0.000 2.340 73 G HA2 0.356 4.317 3.960 0.002 0.000 0.299 73 G HA3 0.356 4.317 3.960 0.002 0.000 0.299 73 G C -1.484 173.442 174.900 0.044 0.000 1.291 73 G CA -0.454 44.665 45.100 0.032 0.000 0.841 73 G HN 0.517 nan 8.290 nan 0.000 0.500 74 T N -0.178 114.404 114.554 0.047 0.000 2.817 74 T HA 0.546 4.897 4.350 0.002 0.000 0.293 74 T C 0.223 174.963 174.700 0.066 0.000 0.964 74 T CA -0.230 61.910 62.100 0.066 0.000 1.085 74 T CB 1.249 70.152 68.868 0.058 0.000 0.921 74 T HN 1.602 nan 8.240 nan 0.000 0.502 75 V N 1.849 121.821 119.914 0.097 0.000 2.444 75 V HA 0.606 4.727 4.120 0.002 0.000 0.294 75 V C -0.478 175.693 176.094 0.129 0.000 1.022 75 V CA -1.246 61.106 62.300 0.088 0.000 0.850 75 V CB 0.839 32.697 31.823 0.059 0.000 0.992 75 V HN 0.842 nan 8.190 nan 0.000 0.426 76 L N 4.882 126.153 121.223 0.080 0.000 2.305 76 L HA 0.670 5.011 4.340 0.002 0.000 0.281 76 L C -0.329 176.574 176.870 0.056 0.000 1.085 76 L CA -0.659 54.221 54.840 0.066 0.000 0.813 76 L CB 1.432 43.510 42.059 0.031 0.000 1.157 76 L HN 0.475 nan 8.230 nan 0.000 0.436 77 V N 2.675 122.622 119.914 0.056 0.000 2.357 77 V HA 0.831 4.952 4.120 0.002 0.000 0.284 77 V C 0.476 176.541 176.094 -0.049 0.000 1.018 77 V CA -0.176 62.137 62.300 0.022 0.000 0.841 77 V CB 1.151 33.025 31.823 0.085 0.000 0.991 77 V HN 0.988 nan 8.190 nan 0.000 0.437 78 G N 5.142 113.917 108.800 -0.043 0.000 2.687 78 G HA2 0.609 4.570 3.960 0.002 0.000 0.291 78 G HA3 0.609 4.570 3.960 0.002 0.000 0.291 78 G C -3.302 171.573 174.900 -0.042 0.000 1.420 78 G CA -1.349 43.717 45.100 -0.057 0.000 0.796 78 G HN 0.396 nan 8.290 nan 0.000 0.485 79 P HA 0.229 nan 4.420 nan 0.000 0.259 79 P C -0.384 176.902 177.300 -0.024 0.000 1.635 79 P CA 0.511 63.594 63.100 -0.029 0.000 1.199 79 P CB 0.493 32.178 31.700 -0.024 0.000 1.850 80 T N 2.945 117.485 114.554 -0.023 0.000 2.841 80 T HA 0.398 4.749 4.350 0.002 0.000 0.283 80 T C -1.546 173.142 174.700 -0.019 0.000 1.000 80 T CA -2.587 59.500 62.100 -0.022 0.000 0.977 80 T CB 1.144 69.998 68.868 -0.023 0.000 0.979 80 T HN 0.045 nan 8.240 nan 0.000 0.446 81 P HA 0.056 nan 4.420 nan 0.000 0.220 81 P C 0.507 177.799 177.300 -0.014 0.000 1.148 81 P CA 0.811 63.902 63.100 -0.015 0.000 0.803 81 P CB 0.281 31.972 31.700 -0.015 0.000 0.782 82 T N -0.359 114.185 114.554 -0.015 0.000 2.909 82 T HA 0.284 4.635 4.350 0.002 0.000 0.299 82 T C -0.606 174.085 174.700 -0.015 0.000 1.073 82 T CA -0.875 61.217 62.100 -0.014 0.000 0.999 82 T CB 0.889 69.749 68.868 -0.013 0.000 1.098 82 T HN -0.207 nan 8.240 nan 0.000 0.477 83 N N 2.879 121.571 118.700 -0.014 0.000 2.518 83 N HA 0.359 5.100 4.740 0.002 0.000 0.266 83 N C -0.450 175.052 175.510 -0.014 0.000 1.196 83 N CA -0.021 53.021 53.050 -0.014 0.000 0.947 83 N CB 1.038 39.518 38.487 -0.013 0.000 1.098 83 N HN 0.718 nan 8.380 nan 0.000 0.450 84 I N 1.919 122.480 120.570 -0.014 0.000 2.534 84 I HA 0.422 4.593 4.170 0.002 0.000 0.288 84 I C -0.823 175.286 176.117 -0.013 0.000 1.077 84 I CA -1.044 60.247 61.300 -0.015 0.000 1.051 84 I CB 1.375 39.364 38.000 -0.019 0.000 1.234 84 I HN 0.426 nan 8.210 nan 0.000 0.425 85 I N 5.333 125.895 120.570 -0.014 0.000 2.339 85 I HA 0.835 5.006 4.170 0.002 0.000 0.290 85 I C 0.273 176.381 176.117 -0.015 0.000 0.994 85 I CA -0.271 61.021 61.300 -0.013 0.000 1.191 85 I CB 1.277 39.268 38.000 -0.014 0.000 1.343 85 I HN 0.618 nan 8.210 nan 0.000 0.458 86 G N 5.355 114.148 108.800 -0.012 0.000 2.557 86 G HA2 0.349 4.310 3.960 0.002 0.000 0.302 86 G HA3 0.349 4.310 3.960 0.002 0.000 0.302 86 G C 0.476 175.368 174.900 -0.013 0.000 1.311 86 G CA -0.974 44.119 45.100 -0.013 0.000 1.030 86 G HN 0.754 nan 8.290 nan 0.000 0.509 87 R N 0.146 120.639 120.500 -0.011 0.000 2.226 87 R HA -0.172 4.169 4.340 0.002 0.000 0.246 87 R C 2.314 178.608 176.300 -0.010 0.000 1.161 87 R CA 1.580 57.673 56.100 -0.011 0.000 0.997 87 R CB -0.160 30.135 30.300 -0.007 0.000 0.870 87 R HN 0.685 nan 8.270 nan 0.000 0.465 88 N N 1.148 119.845 118.700 -0.005 0.000 2.188 88 N HA -0.177 4.564 4.740 0.002 0.000 0.184 88 N C 1.602 177.107 175.510 -0.007 0.000 1.018 88 N CA 1.451 54.500 53.050 -0.002 0.000 0.858 88 N CB -0.397 38.094 38.487 0.006 0.000 0.989 88 N HN 0.282 nan 8.380 nan 0.000 0.426 89 L N -0.129 121.087 121.223 -0.013 0.000 2.416 89 L HA 0.212 4.553 4.340 0.002 0.000 0.216 89 L C 2.381 179.224 176.870 -0.045 0.000 1.098 89 L CA 0.044 54.870 54.840 -0.023 0.000 0.840 89 L CB -0.126 41.922 42.059 -0.018 0.000 0.981 89 L HN 0.025 nan 8.230 nan 0.000 0.462 90 L N -0.215 120.984 121.223 -0.039 0.000 2.093 90 L HA -0.153 4.188 4.340 0.002 0.000 0.208 90 L C 2.778 179.614 176.870 -0.057 0.000 1.085 90 L CA 1.786 56.596 54.840 -0.050 0.000 0.755 90 L CB -0.938 41.100 42.059 -0.033 0.000 0.904 90 L HN 0.407 nan 8.230 nan 0.000 0.435 91 T N -3.667 110.863 114.554 -0.039 0.000 2.867 91 T HA -0.183 4.168 4.350 0.002 0.000 0.268 91 T C 1.836 176.509 174.700 -0.046 0.000 1.057 91 T CA 0.672 62.752 62.100 -0.033 0.000 1.136 91 T CB -0.216 68.642 68.868 -0.017 0.000 0.874 91 T HN 0.238 nan 8.240 nan 0.000 0.466 92 Q N 1.220 120.986 119.800 -0.056 0.000 2.170 92 Q HA 0.010 4.351 4.340 0.002 0.000 0.203 92 Q C 2.420 178.313 176.000 -0.179 0.000 0.976 92 Q CA 1.343 57.106 55.803 -0.066 0.000 0.858 92 Q CB -0.356 28.355 28.738 -0.046 0.000 0.907 92 Q HN 0.873 nan 8.270 nan 0.000 0.433 93 I N -4.470 115.941 120.570 -0.264 0.000 3.883 93 I HA 0.326 4.497 4.170 0.002 0.000 0.326 93 I C 0.947 176.941 176.117 -0.205 0.000 1.283 93 I CA 0.714 61.736 61.300 -0.463 0.000 1.161 93 I CB 0.034 37.785 38.000 -0.415 0.000 1.012 93 I HN 0.149 nan 8.210 nan 0.000 0.421 94 G N 1.543 110.280 108.800 -0.105 0.000 2.143 94 G HA2 -0.324 3.637 3.960 0.002 0.000 0.249 94 G HA3 -0.324 3.637 3.960 0.002 0.000 0.249 94 G C 0.395 175.273 174.900 -0.036 0.000 0.981 94 G CA 0.090 45.164 45.100 -0.044 0.000 0.665 94 G HN 0.625 nan 8.290 nan 0.000 0.528 95 C N 2.673 121.944 119.300 -0.048 0.000 2.633 95 C HA 0.615 5.076 4.460 0.002 0.000 0.415 95 C C 1.516 176.495 174.990 -0.018 0.000 1.393 95 C CA 0.950 59.949 59.018 -0.031 0.000 1.700 95 C CB -1.031 26.687 27.740 -0.036 0.000 2.541 95 C HN 0.999 nan 8.230 nan 0.000 0.603 96 T N 4.482 119.030 114.554 -0.010 0.000 2.841 96 T HA 0.725 5.076 4.350 0.002 0.000 0.276 96 T C -0.879 173.826 174.700 0.007 0.000 1.003 96 T CA -0.942 61.156 62.100 -0.004 0.000 0.995 96 T CB 1.327 70.190 68.868 -0.009 0.000 1.260 96 T HN 0.560 nan 8.240 nan 0.000 0.581 97 L N 1.341 122.575 121.223 0.019 0.000 2.409 97 L HA 0.630 4.971 4.340 0.002 0.000 0.272 97 L C -1.414 175.490 176.870 0.057 0.000 0.980 97 L CA -0.462 54.410 54.840 0.053 0.000 0.826 97 L CB 1.590 43.697 42.059 0.080 0.000 1.268 97 L HN 0.863 nan 8.230 nan 0.000 0.407 98 N N 4.114 122.860 118.700 0.077 0.000 2.240 98 N HA 0.861 5.601 4.740 0.002 0.000 0.302 98 N C -1.315 174.285 175.510 0.149 0.000 1.106 98 N CA -0.431 52.634 53.050 0.024 0.000 0.778 98 N CB 2.074 40.556 38.487 -0.008 0.000 1.431 98 N HN 0.430 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.938 119.950 -0.019 0.000 2.286 99 F HA 0.000 4.528 4.527 0.002 0.000 0.279 99 F CA 0.000 57.987 58.000 -0.021 0.000 1.383 99 F CB 0.000 38.981 39.000 -0.032 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574