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 3g71_1_Q DATA FIRST_RESID 1 DATA SEQUENCE PSSNGPLEGT RGKLKNKPRD RGTSPPQRAV EEFDDGEKVH LKIDPSVPNG DATA SEQUENCE RFHPRFDGQT GTVEGKQGDA YKVDIVDGGK EKTIIVTAAH LRRQE 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 0.000 177.298 177.300 -0.003 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 1 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 2 S N -1.700 113.998 115.700 -0.004 0.000 2.506 2 S HA 0.404 4.874 4.470 -0.000 0.000 0.219 2 S C 0.463 175.061 174.600 -0.003 0.000 1.031 2 S CA 0.684 58.882 58.200 -0.004 0.000 0.911 2 S CB -0.029 63.168 63.200 -0.004 0.000 0.812 2 S HN 0.778 nan 8.310 nan 0.000 0.497 3 S N 0.983 116.681 115.700 -0.004 0.000 2.536 3 S HA 0.548 5.018 4.470 -0.000 0.000 0.271 3 S C -1.020 173.580 174.600 -0.001 0.000 1.134 3 S CA -0.761 57.437 58.200 -0.003 0.000 0.897 3 S CB 1.341 64.538 63.200 -0.005 0.000 1.094 3 S HN 0.054 nan 8.310 nan 0.000 0.473 4 N N 1.537 120.238 118.700 0.002 0.000 2.714 4 N HA 0.314 5.054 4.740 -0.000 0.000 0.298 4 N C 0.342 175.860 175.510 0.014 0.000 1.298 4 N CA -0.035 53.020 53.050 0.008 0.000 1.007 4 N CB -0.035 38.457 38.487 0.008 0.000 1.318 4 N HN 0.886 nan 8.380 nan 0.000 0.516 5 G N 0.235 109.037 108.800 0.004 0.000 2.537 5 G HA2 0.264 4.224 3.960 -0.000 0.000 0.273 5 G HA3 0.264 4.224 3.960 -0.000 0.000 0.273 5 G C -1.414 173.480 174.900 -0.010 0.000 1.189 5 G CA -1.024 44.073 45.100 -0.005 0.000 0.881 5 G HN 0.170 nan 8.290 nan 0.000 0.535 6 P HA 0.006 nan 4.420 nan 0.000 0.221 6 P C 1.276 178.450 177.300 -0.209 0.000 1.150 6 P CA 0.718 63.709 63.100 -0.182 0.000 0.800 6 P CB 0.202 31.736 31.700 -0.276 0.000 0.787 7 L N -0.853 120.292 121.223 -0.129 0.000 2.728 7 L HA 0.163 4.503 4.340 -0.000 0.000 0.235 7 L C 0.982 177.815 176.870 -0.062 0.000 1.197 7 L CA -0.199 54.577 54.840 -0.106 0.000 0.992 7 L CB -0.429 41.573 42.059 -0.094 0.000 1.263 7 L HN 0.049 nan 8.230 nan 0.000 0.484 8 E N 1.325 121.499 120.200 -0.043 0.000 2.338 8 E HA 0.141 4.491 4.350 -0.000 0.000 0.272 8 E C 0.917 177.505 176.600 -0.019 0.000 1.029 8 E CA 0.648 57.034 56.400 -0.024 0.000 0.872 8 E CB 1.299 30.993 29.700 -0.011 0.000 1.015 8 E HN 0.363 nan 8.360 nan 0.000 0.417 9 G N 3.766 112.556 108.800 -0.017 0.000 2.203 9 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.263 9 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.263 9 G C 0.585 175.475 174.900 -0.016 0.000 1.012 9 G CA 0.990 46.083 45.100 -0.013 0.000 0.749 9 G HN 0.665 nan 8.290 nan 0.000 0.512 10 T N -2.977 111.562 114.554 -0.026 0.000 3.248 10 T HA 0.413 4.763 4.350 -0.000 0.000 0.271 10 T C 1.562 176.245 174.700 -0.028 0.000 1.005 10 T CA 0.560 62.641 62.100 -0.031 0.000 0.902 10 T CB 0.505 69.341 68.868 -0.054 0.000 1.102 10 T HN 0.408 nan 8.240 nan 0.000 0.548 11 R N 0.993 121.481 120.500 -0.020 0.000 2.073 11 R HA -0.018 4.322 4.340 -0.000 0.000 0.234 11 R C 2.389 178.681 176.300 -0.014 0.000 1.134 11 R CA 1.910 58.000 56.100 -0.017 0.000 0.952 11 R CB -0.886 29.406 30.300 -0.013 0.000 0.850 11 R HN 0.528 nan 8.270 nan 0.000 0.433 12 G N 1.423 110.217 108.800 -0.010 0.000 2.395 12 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.214 12 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.214 12 G C 1.324 176.222 174.900 -0.003 0.000 1.177 12 G CA 0.815 45.912 45.100 -0.005 0.000 0.794 12 G HN 0.473 nan 8.290 nan 0.000 0.532 13 K N 0.115 120.513 120.400 -0.004 0.000 2.288 13 K HA 0.191 4.511 4.320 -0.000 0.000 0.201 13 K C 1.550 178.144 176.600 -0.010 0.000 1.048 13 K CA 0.727 57.014 56.287 0.001 0.000 0.956 13 K CB -0.187 32.318 32.500 0.009 0.000 0.746 13 K HN 0.319 nan 8.250 nan 0.000 0.461 14 L N 0.859 122.068 121.223 -0.024 0.000 2.872 14 L HA 0.288 4.628 4.340 -0.000 0.000 0.245 14 L C 0.057 176.914 176.870 -0.022 0.000 1.211 14 L CA -0.342 54.477 54.840 -0.035 0.000 1.013 14 L CB 0.208 42.230 42.059 -0.062 0.000 1.326 14 L HN 0.143 nan 8.230 nan 0.000 0.525 15 K N 0.728 121.122 120.400 -0.011 0.000 2.259 15 K HA 0.357 4.677 4.320 -0.000 0.000 0.249 15 K C -0.688 175.913 176.600 0.001 0.000 0.942 15 K CA -0.581 55.703 56.287 -0.006 0.000 0.816 15 K CB 2.130 34.626 32.500 -0.007 0.000 1.155 15 K HN -0.020 nan 8.250 nan 0.000 0.428 16 N N 1.565 120.266 118.700 0.002 0.000 2.492 16 N HA 0.172 4.912 4.740 -0.000 0.000 0.289 16 N C -1.219 174.294 175.510 0.005 0.000 1.133 16 N CA -0.635 52.419 53.050 0.006 0.000 0.961 16 N CB 1.010 39.501 38.487 0.007 0.000 1.186 16 N HN 0.241 nan 8.380 nan 0.000 0.493 17 K N 2.075 122.479 120.400 0.006 0.000 2.322 17 K HA 0.138 4.458 4.320 -0.000 0.000 0.283 17 K C -1.720 174.883 176.600 0.004 0.000 1.042 17 K CA -1.503 54.787 56.287 0.005 0.000 0.958 17 K CB 0.869 33.373 32.500 0.006 0.000 0.984 17 K HN 0.306 nan 8.250 nan 0.000 0.473 18 P HA -0.290 nan 4.420 nan 0.000 0.222 18 P C 0.332 177.634 177.300 0.003 0.000 1.154 18 P CA 1.604 64.705 63.100 0.002 0.000 0.874 18 P CB 0.217 31.918 31.700 0.002 0.000 0.787 19 R N -1.454 119.048 120.500 0.004 0.000 2.275 19 R HA -0.010 4.330 4.340 -0.000 0.000 0.199 19 R C 0.530 176.833 176.300 0.005 0.000 0.989 19 R CA 0.857 56.960 56.100 0.004 0.000 1.016 19 R CB -0.246 30.057 30.300 0.004 0.000 0.918 19 R HN 0.248 nan 8.270 nan 0.000 0.473 20 D N -0.116 120.288 120.400 0.006 0.000 2.358 20 D HA 0.039 4.679 4.640 -0.000 0.000 0.224 20 D C 0.394 176.697 176.300 0.006 0.000 1.123 20 D CA 0.003 54.007 54.000 0.007 0.000 0.833 20 D CB 0.310 41.116 40.800 0.010 0.000 0.946 20 D HN -0.038 nan 8.370 nan 0.000 0.505 21 R N 0.576 121.079 120.500 0.005 0.000 2.840 21 R HA 0.404 4.744 4.340 -0.000 0.000 0.282 21 R C 0.891 177.193 176.300 0.004 0.000 1.133 21 R CA 0.746 56.849 56.100 0.004 0.000 1.208 21 R CB 0.074 30.376 30.300 0.003 0.000 1.160 21 R HN 0.238 nan 8.270 nan 0.000 0.576 22 G N 0.169 108.971 108.800 0.003 0.000 2.804 22 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.230 22 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.230 22 G C -0.722 174.179 174.900 0.003 0.000 1.386 22 G CA -0.209 44.892 45.100 0.003 0.000 0.875 22 G HN 0.629 nan 8.290 nan 0.000 0.557 23 T N 1.371 115.926 114.554 0.002 0.000 2.928 23 T HA 0.456 4.805 4.350 -0.000 0.000 0.305 23 T C 0.990 175.689 174.700 -0.000 0.000 1.035 23 T CA 0.670 62.771 62.100 0.001 0.000 1.145 23 T CB 0.828 69.697 68.868 0.001 0.000 0.963 23 T HN 0.846 nan 8.240 nan 0.000 0.545 24 S N 3.804 119.502 115.700 -0.003 0.000 2.592 24 S HA 0.315 4.785 4.470 -0.000 0.000 0.271 24 S C -1.950 172.646 174.600 -0.006 0.000 1.326 24 S CA -1.053 57.143 58.200 -0.006 0.000 1.024 24 S CB 0.263 63.453 63.200 -0.016 0.000 0.921 24 S HN 0.507 nan 8.310 nan 0.000 0.527 25 P HA 0.233 nan 4.420 nan 0.000 0.271 25 P C -2.009 175.289 177.300 -0.004 0.000 1.216 25 P CA -1.063 62.036 63.100 -0.002 0.000 0.771 25 P CB 0.138 31.839 31.700 0.000 0.000 0.864 26 P HA -0.149 nan 4.420 nan 0.000 0.221 26 P C 1.515 178.814 177.300 -0.002 0.000 1.150 26 P CA 0.773 63.872 63.100 -0.002 0.000 0.800 26 P CB 0.157 31.857 31.700 -0.001 0.000 0.787 27 Q N 1.107 120.904 119.800 -0.005 0.000 2.173 27 Q HA -0.221 4.119 4.340 -0.000 0.000 0.208 27 Q C 2.071 178.064 176.000 -0.012 0.000 0.989 27 Q CA 1.897 57.694 55.803 -0.011 0.000 0.872 27 Q CB -0.484 28.248 28.738 -0.011 0.000 0.909 27 Q HN 0.308 nan 8.270 nan 0.000 0.420 28 R N -1.530 118.971 120.500 0.001 0.000 2.276 28 R HA 0.294 4.634 4.340 -0.000 0.000 0.196 28 R C 1.621 177.946 176.300 0.041 0.000 0.961 28 R CA 0.776 56.888 56.100 0.020 0.000 1.024 28 R CB -0.042 30.279 30.300 0.035 0.000 0.940 28 R HN 0.155 nan 8.270 nan 0.000 0.480 29 A N 0.929 123.763 122.820 0.024 0.000 2.195 29 A HA 0.184 4.504 4.320 -0.000 0.000 0.210 29 A C 1.674 179.295 177.584 0.062 0.000 1.165 29 A CA 0.188 52.247 52.037 0.037 0.000 0.806 29 A CB 0.431 19.435 19.000 0.007 0.000 0.847 29 A HN 0.152 nan 8.150 nan 0.000 0.482 30 V N -0.367 119.570 119.914 0.037 0.000 3.661 30 V HA 0.065 4.185 4.120 -0.000 0.000 0.271 30 V C 0.649 176.750 176.094 0.013 0.000 1.315 30 V CA 0.113 62.433 62.300 0.032 0.000 1.072 30 V CB -0.294 31.534 31.823 0.009 0.000 0.830 30 V HN 0.504 nan 8.190 nan 0.000 0.443 31 E N 2.362 122.542 120.200 -0.035 0.000 2.708 31 E HA -0.109 4.241 4.350 -0.000 0.000 0.260 31 E C 0.050 176.492 176.600 -0.264 0.000 0.937 31 E CA 0.601 56.875 56.400 -0.209 0.000 0.953 31 E CB 0.215 29.720 29.700 -0.324 0.000 0.915 31 E HN 0.355 nan 8.360 nan 0.000 0.487 32 E N 4.038 124.051 120.200 -0.312 0.000 2.134 32 E HA 0.219 4.569 4.350 -0.000 0.000 0.278 32 E C -0.699 175.692 176.600 -0.349 0.000 0.959 32 E CA -0.347 55.969 56.400 -0.139 0.000 0.783 32 E CB 0.579 30.263 29.700 -0.026 0.000 1.095 32 E HN 0.342 nan 8.360 nan 0.000 0.399 33 F N 1.332 121.322 119.950 0.066 0.000 2.492 33 F HA 0.289 4.816 4.527 -0.000 0.000 0.327 33 F C 0.991 176.830 175.800 0.064 0.000 1.079 33 F CA -0.788 57.155 58.000 -0.095 0.000 0.967 33 F CB 1.455 40.177 39.000 -0.463 0.000 1.169 33 F HN 0.147 nan 8.300 nan 0.000 0.472 34 D N 0.742 121.265 120.400 0.206 0.000 2.326 34 D HA 0.164 4.804 4.640 -0.000 0.000 0.251 34 D C -0.998 175.376 176.300 0.123 0.000 1.023 34 D CA -0.435 53.654 54.000 0.148 0.000 0.966 34 D CB 1.243 42.093 40.800 0.083 0.000 1.156 34 D HN 0.394 nan 8.370 nan 0.000 0.494 35 D N -0.535 119.925 120.400 0.099 0.000 2.455 35 D HA 0.341 4.981 4.640 -0.000 0.000 0.241 35 D C 1.441 177.761 176.300 0.033 0.000 1.138 35 D CA 0.744 54.783 54.000 0.066 0.000 0.877 35 D CB 0.818 41.650 40.800 0.054 0.000 1.187 35 D HN 0.661 nan 8.370 nan 0.000 0.451 36 G N 1.966 110.772 108.800 0.011 0.000 2.234 36 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.235 36 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.235 36 G C 0.306 175.193 174.900 -0.022 0.000 0.997 36 G CA -0.236 44.860 45.100 -0.008 0.000 0.623 36 G HN 0.536 nan 8.290 nan 0.000 0.514 37 E N 1.392 121.582 120.200 -0.016 0.000 2.384 37 E HA 0.258 4.608 4.350 -0.000 0.000 0.266 37 E C 0.083 176.622 176.600 -0.101 0.000 1.012 37 E CA -0.008 56.373 56.400 -0.032 0.000 0.901 37 E CB 0.470 30.186 29.700 0.027 0.000 0.967 37 E HN 0.099 nan 8.360 nan 0.000 0.435 38 K N 2.476 122.807 120.400 -0.115 0.000 2.276 38 K HA 0.221 4.541 4.320 -0.000 0.000 0.285 38 K C -0.287 176.150 176.600 -0.272 0.000 1.062 38 K CA -0.310 55.872 56.287 -0.175 0.000 0.918 38 K CB 0.984 33.394 32.500 -0.150 0.000 1.055 38 K HN 0.319 nan 8.250 nan 0.000 0.477 39 V N 0.027 119.742 119.914 -0.332 0.000 2.735 39 V HA 0.440 4.560 4.120 -0.000 0.000 0.310 39 V C -0.413 175.497 176.094 -0.305 0.000 1.061 39 V CA -1.110 60.940 62.300 -0.418 0.000 0.913 39 V CB 1.460 32.913 31.823 -0.617 0.000 1.005 39 V HN 0.723 nan 8.190 nan 0.000 0.428 40 H N 3.136 122.121 119.070 -0.142 0.000 2.502 40 H HA 0.634 5.190 4.556 0.000 0.000 0.327 40 H C -0.958 174.329 175.328 -0.069 0.000 1.099 40 H CA -0.559 55.441 56.048 -0.080 0.000 1.323 40 H CB 1.724 31.472 29.762 -0.022 0.000 1.450 40 H HN 0.496 nan 8.280 nan 0.000 0.502 41 L N 3.929 125.193 121.223 0.068 0.000 2.265 41 L HA 0.304 4.644 4.340 -0.000 0.000 0.289 41 L C -0.319 176.725 176.870 0.290 0.000 1.033 41 L CA -0.201 54.664 54.840 0.043 0.000 0.814 41 L CB 0.754 42.575 42.059 -0.396 0.000 1.203 41 L HN 0.508 nan 8.230 nan 0.000 0.423 42 K N 4.007 124.670 120.400 0.439 0.000 2.581 42 K HA 0.516 4.836 4.320 -0.000 0.000 0.249 42 K C -1.142 175.665 176.600 0.345 0.000 0.966 42 K CA -0.307 56.199 56.287 0.364 0.000 0.811 42 K CB 0.979 33.596 32.500 0.195 0.000 1.223 42 K HN 0.409 nan 8.250 nan 0.000 0.438 43 I N 2.936 123.607 120.570 0.169 0.000 2.588 43 I HA 0.057 4.227 4.170 -0.000 0.000 0.283 43 I C 0.229 176.466 176.117 0.201 0.000 1.119 43 I CA 0.074 61.403 61.300 0.048 0.000 1.419 43 I CB 0.650 38.440 38.000 -0.349 0.000 1.394 43 I HN 0.611 nan 8.210 nan 0.000 0.562 44 D N 8.827 129.464 120.400 0.395 0.000 2.347 44 D HA 0.186 4.826 4.640 -0.000 0.000 0.235 44 D C -1.773 174.603 176.300 0.127 0.000 1.149 44 D CA -1.948 52.137 54.000 0.142 0.000 0.850 44 D CB 1.798 42.584 40.800 -0.022 0.000 1.061 44 D HN 0.198 nan 8.370 nan 0.000 0.487 45 P HA -0.084 nan 4.420 nan 0.000 0.219 45 P C 1.013 178.331 177.300 0.029 0.000 1.146 45 P CA 0.826 63.943 63.100 0.029 0.000 0.808 45 P CB 0.402 32.110 31.700 0.013 0.000 0.779 46 S N -1.444 114.274 115.700 0.030 0.000 2.461 46 S HA 0.018 4.488 4.470 -0.000 0.000 0.228 46 S C 0.889 175.505 174.600 0.027 0.000 1.005 46 S CA 0.409 58.621 58.200 0.019 0.000 0.942 46 S CB -0.268 62.937 63.200 0.009 0.000 0.776 46 S HN -0.055 nan 8.310 nan 0.000 0.514 47 V N 3.677 123.621 119.914 0.050 0.000 2.364 47 V HA 0.217 4.337 4.120 -0.000 0.000 0.272 47 V C -1.775 174.400 176.094 0.135 0.000 1.036 47 V CA -1.508 60.833 62.300 0.068 0.000 0.880 47 V CB 1.214 33.020 31.823 -0.029 0.000 0.991 47 V HN 0.132 nan 8.190 nan 0.000 0.460 48 P HA 0.029 nan 4.420 nan 0.000 0.216 48 P C 0.300 177.631 177.300 0.051 0.000 1.156 48 P CA 0.608 63.736 63.100 0.046 0.000 0.855 48 P CB 0.277 31.991 31.700 0.023 0.000 0.786 49 N N -0.759 117.993 118.700 0.086 0.000 2.493 49 N HA 0.364 5.104 4.740 -0.000 0.000 0.275 49 N C 1.225 176.835 175.510 0.166 0.000 1.186 49 N CA 0.817 53.919 53.050 0.086 0.000 0.978 49 N CB -0.076 38.451 38.487 0.067 0.000 1.184 49 N HN 0.155 nan 8.380 nan 0.000 0.487 50 G N 0.228 109.093 108.800 0.108 0.000 2.143 50 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.248 50 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.248 50 G C 0.153 175.086 174.900 0.056 0.000 0.991 50 G CA 0.041 45.233 45.100 0.153 0.000 0.689 50 G HN 0.547 nan 8.290 nan 0.000 0.522 51 R N -0.716 119.667 120.500 -0.195 0.000 2.637 51 R HA 0.618 4.958 4.340 -0.000 0.000 0.269 51 R C 0.854 177.033 176.300 -0.201 0.000 1.089 51 R CA 0.191 55.969 56.100 -0.536 0.000 1.177 51 R CB 0.273 30.236 30.300 -0.562 0.000 1.091 51 R HN 0.403 nan 8.270 nan 0.000 0.540 52 F N -2.203 117.699 119.950 -0.080 0.000 2.629 52 F HA 0.359 4.886 4.527 -0.000 0.000 0.386 52 F C 0.400 176.252 175.800 0.088 0.000 1.135 52 F CA -1.322 56.725 58.000 0.078 0.000 1.116 52 F CB 0.087 39.185 39.000 0.165 0.000 1.426 52 F HN 0.269 nan 8.300 nan 0.000 0.501 53 H N 1.773 121.104 119.070 0.436 0.000 2.848 53 H HA 0.219 4.775 4.556 -0.000 0.000 0.317 53 H C -2.027 173.356 175.328 0.093 0.000 1.046 53 H CA -2.023 54.095 56.048 0.116 0.000 1.470 53 H CB 1.492 31.222 29.762 -0.053 0.000 1.483 53 H HN 0.243 nan 8.280 nan 0.000 0.548 54 P HA -0.125 nan 4.420 nan 0.000 0.227 54 P C 1.362 178.733 177.300 0.120 0.000 1.145 54 P CA 1.040 64.150 63.100 0.017 0.000 0.769 54 P CB -0.048 31.576 31.700 -0.126 0.000 0.769 55 R N -1.186 119.381 120.500 0.111 0.000 2.193 55 R HA 0.012 4.352 4.340 -0.000 0.000 0.213 55 R C 0.843 177.068 176.300 -0.125 0.000 1.055 55 R CA 0.816 56.823 56.100 -0.155 0.000 0.995 55 R CB -0.227 29.752 30.300 -0.535 0.000 0.893 55 R HN 0.121 nan 8.270 nan 0.000 0.459 56 F N 0.557 120.652 119.950 0.240 0.000 2.692 56 F HA 0.213 4.740 4.527 0.000 0.000 0.303 56 F C -0.009 175.862 175.800 0.118 0.000 1.114 56 F CA -0.930 57.129 58.000 0.099 0.000 1.361 56 F CB -0.281 38.689 39.000 -0.050 0.000 1.063 56 F HN -0.208 nan 8.300 nan 0.000 0.550 57 D N 0.199 120.855 120.400 0.427 0.000 2.417 57 D HA 0.397 5.037 4.640 -0.000 0.000 0.250 57 D C 1.265 177.677 176.300 0.186 0.000 1.166 57 D CA 1.304 55.526 54.000 0.371 0.000 0.881 57 D CB 0.770 41.726 40.800 0.260 0.000 1.164 57 D HN 0.415 nan 8.370 nan 0.000 0.467 58 G N 2.551 111.434 108.800 0.139 0.000 2.176 58 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.232 58 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.232 58 G C 0.311 175.236 174.900 0.041 0.000 0.986 58 G CA -0.411 44.727 45.100 0.063 0.000 0.643 58 G HN 0.486 nan 8.290 nan 0.000 0.522 59 Q N 0.834 120.651 119.800 0.028 0.000 2.327 59 Q HA 0.464 4.804 4.340 -0.000 0.000 0.254 59 Q C -0.254 175.743 176.000 -0.006 0.000 0.952 59 Q CA 0.497 56.293 55.803 -0.012 0.000 0.884 59 Q CB 1.127 29.815 28.738 -0.083 0.000 1.224 59 Q HN 0.224 nan 8.270 nan 0.000 0.422 60 T N 2.297 116.860 114.554 0.014 0.000 2.929 60 T HA 0.446 4.796 4.350 -0.000 0.000 0.331 60 T C 0.262 174.916 174.700 -0.076 0.000 1.120 60 T CA -0.531 61.587 62.100 0.030 0.000 0.973 60 T CB 0.767 69.698 68.868 0.106 0.000 1.036 60 T HN 0.632 nan 8.240 nan 0.000 0.502 61 G N 1.643 110.359 108.800 -0.139 0.000 2.532 61 G HA2 0.600 4.560 3.960 -0.000 0.000 0.291 61 G HA3 0.600 4.560 3.960 -0.000 0.000 0.291 61 G C -0.665 174.139 174.900 -0.159 0.000 1.349 61 G CA -0.558 44.445 45.100 -0.162 0.000 1.038 61 G HN 0.497 nan 8.290 nan 0.000 0.518 62 T N 0.191 114.660 114.554 -0.142 0.000 2.890 62 T HA 0.361 4.711 4.350 -0.000 0.000 0.295 62 T C -0.147 174.489 174.700 -0.108 0.000 0.993 62 T CA -0.287 61.742 62.100 -0.119 0.000 0.979 62 T CB 1.571 70.389 68.868 -0.083 0.000 0.967 62 T HN 0.342 nan 8.240 nan 0.000 0.441 63 V N 4.149 123.994 119.914 -0.115 0.000 2.493 63 V HA 0.093 4.213 4.120 -0.000 0.000 0.292 63 V C 0.869 176.963 176.094 -0.000 0.000 1.016 63 V CA 0.421 62.684 62.300 -0.062 0.000 1.097 63 V CB 0.261 32.043 31.823 -0.069 0.000 0.947 63 V HN 0.821 nan 8.190 nan 0.000 0.479 64 E N 3.628 123.840 120.200 0.020 0.000 2.789 64 E HA 0.431 4.781 4.350 -0.000 0.000 0.208 64 E C 0.571 177.197 176.600 0.043 0.000 0.988 64 E CA 0.538 56.950 56.400 0.021 0.000 1.092 64 E CB 1.032 30.729 29.700 -0.005 0.000 1.066 64 E HN 0.982 nan 8.360 nan 0.000 0.465 65 G N 1.470 110.321 108.800 0.086 0.000 2.343 65 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.465 65 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.465 65 G C -1.230 173.724 174.900 0.090 0.000 1.282 65 G CA -0.610 44.537 45.100 0.078 0.000 0.996 65 G HN 0.107 nan 8.290 nan 0.000 0.521 66 K N -1.301 119.107 120.400 0.014 0.000 2.482 66 K HA 0.806 5.126 4.320 -0.000 0.000 0.257 66 K C -0.725 175.839 176.600 -0.061 0.000 0.969 66 K CA -1.017 55.228 56.287 -0.071 0.000 0.842 66 K CB 2.480 34.816 32.500 -0.273 0.000 1.359 66 K HN 0.601 nan 8.250 nan 0.000 0.441 67 Q N 1.079 120.837 119.800 -0.069 0.000 2.558 67 Q HA 0.357 4.697 4.340 -0.000 0.000 0.252 67 Q C -0.024 175.944 176.000 -0.053 0.000 1.015 67 Q CA 0.388 56.167 55.803 -0.040 0.000 0.720 67 Q CB 0.944 29.677 28.738 -0.009 0.000 1.215 67 Q HN 1.003 nan 8.270 nan 0.000 0.500 68 G N 3.163 111.927 108.800 -0.059 0.000 2.552 68 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.267 68 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.267 68 G C 0.219 175.060 174.900 -0.098 0.000 1.174 68 G CA 0.335 45.401 45.100 -0.056 0.000 0.955 68 G HN 0.611 nan 8.290 nan 0.000 0.546 69 D N 1.603 121.951 120.400 -0.087 0.000 2.338 69 D HA 0.490 5.130 4.640 -0.000 0.000 0.208 69 D C 1.608 177.795 176.300 -0.190 0.000 0.997 69 D CA 1.107 55.036 54.000 -0.118 0.000 0.880 69 D CB -0.109 40.667 40.800 -0.039 0.000 0.980 69 D HN 0.848 nan 8.370 nan 0.000 0.509 70 A N 0.068 122.827 122.820 -0.103 0.000 2.386 70 A HA 0.366 4.686 4.320 -0.000 0.000 0.248 70 A C -0.676 176.825 177.584 -0.139 0.000 1.082 70 A CA -0.127 51.893 52.037 -0.028 0.000 0.789 70 A CB 0.086 19.122 19.000 0.059 0.000 1.025 70 A HN 0.024 nan 8.150 nan 0.000 0.490 71 Y N 0.306 120.650 120.300 0.075 0.000 2.419 71 Y HA 0.388 4.938 4.550 -0.000 0.000 0.328 71 Y C 0.625 176.535 175.900 0.016 0.000 1.162 71 Y CA -0.165 57.962 58.100 0.046 0.000 1.174 71 Y CB 1.579 40.060 38.460 0.035 0.000 1.228 71 Y HN 0.502 nan 8.280 nan 0.000 0.473 72 K N 2.518 123.015 120.400 0.161 0.000 2.292 72 K HA 0.480 4.800 4.320 -0.000 0.000 0.270 72 K C -1.420 175.204 176.600 0.039 0.000 1.062 72 K CA -0.460 55.868 56.287 0.069 0.000 0.916 72 K CB 1.166 33.689 32.500 0.037 0.000 1.166 72 K HN 0.326 nan 8.250 nan 0.000 0.458 73 V N 3.185 123.087 119.914 -0.020 0.000 2.417 73 V HA 0.138 4.258 4.120 -0.000 0.000 0.291 73 V C -0.486 175.530 176.094 -0.131 0.000 1.024 73 V CA -0.943 61.302 62.300 -0.092 0.000 0.861 73 V CB 1.641 33.372 31.823 -0.153 0.000 0.985 73 V HN 0.621 nan 8.190 nan 0.000 0.436 74 D N 4.906 125.235 120.400 -0.120 0.000 2.280 74 D HA 0.579 5.219 4.640 -0.000 0.000 0.243 74 D C -0.043 176.163 176.300 -0.156 0.000 1.129 74 D CA 0.140 54.063 54.000 -0.128 0.000 0.848 74 D CB 1.406 42.153 40.800 -0.088 0.000 1.107 74 D HN 0.571 nan 8.370 nan 0.000 0.471 75 I N -1.752 118.700 120.570 -0.196 0.000 3.206 75 I HA 0.707 4.877 4.170 -0.000 0.000 0.313 75 I C -0.944 175.077 176.117 -0.161 0.000 1.103 75 I CA -1.183 59.998 61.300 -0.199 0.000 0.985 75 I CB 1.967 39.787 38.000 -0.300 0.000 1.240 75 I HN -0.046 nan 8.210 nan 0.000 0.464 76 V N 1.894 121.736 119.914 -0.121 0.000 2.357 76 V HA 0.280 4.400 4.120 -0.000 0.000 0.281 76 V C -1.152 174.910 176.094 -0.052 0.000 1.015 76 V CA -0.164 62.089 62.300 -0.079 0.000 0.827 76 V CB 0.909 32.701 31.823 -0.051 0.000 1.018 76 V HN 0.768 nan 8.190 nan 0.000 0.432 77 D N 4.020 124.395 120.400 -0.040 0.000 2.393 77 D HA 0.524 5.164 4.640 -0.000 0.000 0.232 77 D C 1.093 177.415 176.300 0.036 0.000 1.192 77 D CA 1.649 55.674 54.000 0.041 0.000 0.882 77 D CB 0.845 41.722 40.800 0.129 0.000 1.038 77 D HN 0.766 nan 8.370 nan 0.000 0.499 78 G N 3.545 112.363 108.800 0.030 0.000 4.026 78 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.309 78 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.309 78 G C 0.961 175.864 174.900 0.006 0.000 1.411 78 G CA 0.373 45.485 45.100 0.019 0.000 1.037 78 G HN 0.990 nan 8.290 nan 0.000 0.687 79 G N 0.144 108.946 108.800 0.003 0.000 3.215 79 G HA2 0.474 4.434 3.960 -0.000 0.000 0.236 79 G HA3 0.474 4.434 3.960 -0.000 0.000 0.236 79 G C 0.361 175.256 174.900 -0.008 0.000 1.029 79 G CA 1.108 46.206 45.100 -0.004 0.000 0.909 79 G HN 0.670 nan 8.290 nan 0.000 0.543 80 K N 1.667 122.063 120.400 -0.006 0.000 2.183 80 K HA 0.355 4.675 4.320 -0.000 0.000 0.274 80 K C -0.487 176.093 176.600 -0.032 0.000 1.009 80 K CA -0.333 55.946 56.287 -0.012 0.000 0.888 80 K CB 0.921 33.421 32.500 -0.001 0.000 1.078 80 K HN 0.146 nan 8.250 nan 0.000 0.459 81 E N 3.658 123.834 120.200 -0.041 0.000 2.289 81 E HA 0.152 4.502 4.350 -0.000 0.000 0.278 81 E C -0.857 175.695 176.600 -0.079 0.000 1.032 81 E CA -0.130 56.232 56.400 -0.064 0.000 0.854 81 E CB 1.355 31.024 29.700 -0.052 0.000 1.046 81 E HN 0.309 nan 8.360 nan 0.000 0.409 82 K N 1.371 121.692 120.400 -0.131 0.000 2.435 82 K HA 0.404 4.724 4.320 -0.000 0.000 0.251 82 K C -1.043 175.449 176.600 -0.180 0.000 0.954 82 K CA -0.730 55.461 56.287 -0.160 0.000 0.820 82 K CB 2.313 34.663 32.500 -0.249 0.000 1.292 82 K HN 0.299 nan 8.250 nan 0.000 0.436 83 T N 2.269 116.742 114.554 -0.135 0.000 2.770 83 T HA 0.458 4.808 4.350 -0.000 0.000 0.283 83 T C -0.128 174.505 174.700 -0.112 0.000 0.988 83 T CA -0.547 61.486 62.100 -0.111 0.000 0.957 83 T CB 0.298 69.132 68.868 -0.058 0.000 0.930 83 T HN 0.310 nan 8.240 nan 0.000 0.443 84 I N 4.073 124.560 120.570 -0.139 0.000 2.336 84 I HA 0.355 4.525 4.170 -0.000 0.000 0.292 84 I C -0.154 175.962 176.117 -0.002 0.000 0.991 84 I CA -1.035 60.206 61.300 -0.098 0.000 1.227 84 I CB 1.292 39.155 38.000 -0.229 0.000 1.366 84 I HN 0.367 nan 8.210 nan 0.000 0.466 85 I N 7.428 128.037 120.570 0.064 0.000 2.337 85 I HA 0.315 4.485 4.170 -0.000 0.000 0.291 85 I C -0.084 176.131 176.117 0.164 0.000 1.046 85 I CA -0.138 61.221 61.300 0.098 0.000 1.324 85 I CB 0.895 38.947 38.000 0.087 0.000 1.409 85 I HN 0.234 nan 8.210 nan 0.000 0.494 86 V N 6.708 126.739 119.914 0.196 0.000 2.851 86 V HA 0.510 4.630 4.120 -0.000 0.000 0.307 86 V C 0.117 176.409 176.094 0.331 0.000 1.129 86 V CA -0.384 62.088 62.300 0.286 0.000 0.932 86 V CB 2.549 34.572 31.823 0.334 0.000 1.024 86 V HN 0.922 nan 8.190 nan 0.000 0.426 87 T N 3.568 118.335 114.554 0.355 0.000 2.849 87 T HA 0.579 4.929 4.350 -0.000 0.000 0.284 87 T C 1.382 176.312 174.700 0.384 0.000 1.004 87 T CA 0.153 62.468 62.100 0.358 0.000 1.021 87 T CB 1.534 70.564 68.868 0.270 0.000 1.013 87 T HN 1.461 nan 8.240 nan 0.000 0.527 88 A N 0.983 124.056 122.820 0.422 0.000 2.024 88 A HA 0.154 4.474 4.320 -0.000 0.000 0.220 88 A C 2.582 180.301 177.584 0.225 0.000 1.164 88 A CA 1.626 53.910 52.037 0.413 0.000 0.643 88 A CB -1.501 17.780 19.000 0.468 0.000 0.806 88 A HN 1.244 nan 8.150 nan 0.000 0.451 89 A N -1.195 121.669 122.820 0.073 0.000 2.024 89 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 89 A C 1.660 179.060 177.584 -0.308 0.000 1.164 89 A CA 1.490 53.426 52.037 -0.169 0.000 0.643 89 A CB -0.657 18.137 19.000 -0.342 0.000 0.806 89 A HN 0.699 nan 8.150 nan 0.000 0.451 90 H N -1.780 117.386 119.070 0.160 0.000 2.528 90 H HA 0.447 5.003 4.556 -0.000 0.000 0.282 90 H C -0.580 174.873 175.328 0.208 0.000 1.097 90 H CA -0.108 56.050 56.048 0.183 0.000 1.121 90 H CB 0.067 29.948 29.762 0.199 0.000 1.590 90 H HN 0.296 nan 8.280 nan 0.000 0.553 91 L N 1.561 122.898 121.223 0.189 0.000 2.362 91 L HA 0.517 4.857 4.340 -0.000 0.000 0.271 91 L C -0.149 176.782 176.870 0.102 0.000 1.002 91 L CA -0.941 53.919 54.840 0.033 0.000 0.818 91 L CB 2.025 43.907 42.059 -0.294 0.000 1.298 91 L HN -0.123 nan 8.230 nan 0.000 0.420 92 R N 1.929 122.466 120.500 0.063 0.000 2.621 92 R HA 0.427 4.767 4.340 -0.000 0.000 0.292 92 R C -0.753 175.588 176.300 0.068 0.000 0.969 92 R CA -0.912 55.285 56.100 0.160 0.000 0.887 92 R CB 2.272 32.690 30.300 0.197 0.000 1.180 92 R HN 0.571 nan 8.270 nan 0.000 0.450 93 R N 1.541 122.154 120.500 0.189 0.000 2.491 93 R HA 0.045 4.385 4.340 -0.000 0.000 0.283 93 R C -0.199 176.059 176.300 -0.070 0.000 1.072 93 R CA -0.007 56.154 56.100 0.103 0.000 1.048 93 R CB 0.771 31.205 30.300 0.222 0.000 0.983 93 R HN 0.516 nan 8.270 nan 0.000 0.450 94 Q N 3.310 122.960 119.800 -0.250 0.000 2.297 94 Q HA 0.034 4.374 4.340 -0.000 0.000 0.267 94 Q C -0.841 175.119 176.000 -0.068 0.000 1.006 94 Q CA 0.233 55.854 55.803 -0.303 0.000 0.896 94 Q CB 0.573 29.073 28.738 -0.398 0.000 1.186 94 Q HN 0.772 nan 8.270 nan 0.000 0.392 95 E N 0.000 120.212 120.200 0.020 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.422 56.400 0.036 0.000 0.976 95 E CB 0.000 29.709 29.700 0.016 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440