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 1ebk_1_E DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKQPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 0.000 177.313 177.300 0.021 0.000 1.155 1 P CA 0.000 63.122 63.100 0.037 0.000 0.800 1 P CB 0.000 31.725 31.700 0.042 0.000 0.726 2 Q N 0.835 120.648 119.800 0.023 0.000 2.349 2 Q HA 0.529 4.867 4.340 -0.003 0.000 0.254 2 Q C -0.738 175.276 176.000 0.023 0.000 0.980 2 Q CA -0.398 55.416 55.803 0.018 0.000 0.924 2 Q CB 0.280 29.030 28.738 0.021 0.000 1.209 2 Q HN 0.298 nan 8.270 nan 0.000 0.445 3 I N 4.571 125.149 120.570 0.013 0.000 2.330 3 I HA 0.202 4.371 4.170 -0.003 0.000 0.289 3 I C 0.659 176.776 176.117 -0.001 0.000 1.001 3 I CA -0.662 60.648 61.300 0.015 0.000 1.193 3 I CB 1.464 39.470 38.000 0.010 0.000 1.345 3 I HN 0.664 nan 8.210 nan 0.000 0.461 4 T N 3.995 118.557 114.554 0.013 0.000 2.788 4 T HA 0.434 4.782 4.350 -0.003 0.000 0.287 4 T C 0.446 175.097 174.700 -0.082 0.000 1.007 4 T CA -0.573 61.497 62.100 -0.049 0.000 1.005 4 T CB 1.265 70.148 68.868 0.025 0.000 1.012 4 T HN 0.484 nan 8.240 nan 0.000 0.530 5 L N 0.163 121.245 121.223 -0.235 0.000 3.017 5 L HA 0.331 4.669 4.340 -0.003 0.000 0.255 5 L C 1.047 177.836 176.870 -0.135 0.000 1.247 5 L CA -0.611 54.128 54.840 -0.169 0.000 1.038 5 L CB -0.315 41.640 42.059 -0.174 0.000 1.380 5 L HN 0.778 nan 8.230 nan 0.000 0.548 6 W N 1.235 122.533 121.300 -0.003 0.000 2.388 6 W HA -0.044 4.615 4.660 -0.002 0.000 0.294 6 W C 1.086 177.602 176.519 -0.005 0.000 1.212 6 W CA 0.326 57.669 57.345 -0.004 0.000 1.271 6 W CB 0.274 29.733 29.460 -0.002 0.000 1.126 6 W HN 0.030 nan 8.180 nan 0.000 0.535 7 K N 0.440 120.979 120.400 0.231 0.000 2.306 7 K HA 0.319 4.638 4.320 -0.003 0.000 0.236 7 K C -0.425 176.217 176.600 0.069 0.000 1.013 7 K CA -0.962 55.401 56.287 0.127 0.000 0.857 7 K CB 1.117 33.683 32.500 0.110 0.000 1.214 7 K HN -0.202 nan 8.250 nan 0.000 0.449 8 Q N 2.163 121.990 119.800 0.045 0.000 2.337 8 Q HA 0.067 4.405 4.340 -0.003 0.000 0.270 8 Q C -1.973 174.041 176.000 0.023 0.000 1.002 8 Q CA -1.429 54.388 55.803 0.023 0.000 0.888 8 Q CB 0.224 28.972 28.738 0.016 0.000 1.222 8 Q HN 0.243 nan 8.270 nan 0.000 0.400 9 P HA 0.074 nan 4.420 nan 0.000 0.252 9 P C -0.943 176.365 177.300 0.012 0.000 1.727 9 P CA 0.267 63.375 63.100 0.013 0.000 1.134 9 P CB -0.050 31.650 31.700 0.001 0.000 1.876 10 L N 3.041 124.274 121.223 0.017 0.000 2.276 10 L HA 0.458 4.796 4.340 -0.003 0.000 0.286 10 L C 0.526 177.406 176.870 0.017 0.000 1.061 10 L CA -0.629 54.220 54.840 0.015 0.000 0.807 10 L CB 1.712 43.780 42.059 0.015 0.000 1.177 10 L HN 0.080 nan 8.230 nan 0.000 0.429 11 V N 2.571 122.494 119.914 0.015 0.000 2.823 11 V HA 0.425 4.544 4.120 -0.003 0.000 0.312 11 V C -0.011 176.094 176.094 0.017 0.000 1.072 11 V CA -0.325 61.987 62.300 0.019 0.000 0.937 11 V CB 2.795 34.631 31.823 0.022 0.000 1.013 11 V HN 0.756 nan 8.190 nan 0.000 0.430 12 T N 6.732 121.297 114.554 0.019 0.000 2.832 12 T HA 0.535 4.884 4.350 -0.003 0.000 0.296 12 T C -0.166 174.544 174.700 0.016 0.000 0.968 12 T CA 0.276 62.385 62.100 0.014 0.000 1.107 12 T CB 0.202 69.077 68.868 0.012 0.000 0.916 12 T HN 0.665 nan 8.240 nan 0.000 0.517 13 I N 0.004 120.580 120.570 0.010 0.000 3.002 13 I HA 0.783 4.951 4.170 -0.003 0.000 0.310 13 I C -0.814 175.305 176.117 0.002 0.000 1.087 13 I CA -1.233 60.074 61.300 0.010 0.000 1.017 13 I CB 2.308 40.313 38.000 0.008 0.000 1.226 13 I HN 0.341 nan 8.210 nan 0.000 0.443 14 K N 4.290 124.691 120.400 0.001 0.000 2.397 14 K HA 0.708 5.027 4.320 -0.003 0.000 0.253 14 K C -2.068 174.526 176.600 -0.011 0.000 0.932 14 K CA -0.690 55.593 56.287 -0.006 0.000 0.795 14 K CB 2.626 35.123 32.500 -0.005 0.000 1.159 14 K HN 0.870 nan 8.250 nan 0.000 0.424 15 I N 1.742 122.300 120.570 -0.021 0.000 2.722 15 I HA 0.308 4.476 4.170 -0.003 0.000 0.292 15 I C 0.373 176.464 176.117 -0.044 0.000 1.267 15 I CA 0.196 61.476 61.300 -0.033 0.000 1.036 15 I CB 1.931 39.906 38.000 -0.041 0.000 1.281 15 I HN 0.871 nan 8.210 nan 0.000 0.423 16 G N 4.514 113.283 108.800 -0.051 0.000 2.296 16 G HA2 -0.083 3.876 3.960 -0.003 0.000 0.282 16 G HA3 -0.083 3.876 3.960 -0.003 0.000 0.282 16 G C 1.127 176.005 174.900 -0.036 0.000 1.014 16 G CA 0.848 45.915 45.100 -0.055 0.000 0.812 16 G HN 2.232 nan 8.290 nan 0.000 0.508 17 G N -2.271 106.513 108.800 -0.026 0.000 2.199 17 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.254 17 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.254 17 G C 0.266 175.155 174.900 -0.018 0.000 0.982 17 G CA 1.055 46.144 45.100 -0.019 0.000 0.632 17 G HN 1.116 nan 8.290 nan 0.000 0.529 18 Q N -0.476 119.311 119.800 -0.022 0.000 2.257 18 Q HA 0.727 5.065 4.340 -0.003 0.000 0.262 18 Q C -0.176 175.815 176.000 -0.016 0.000 0.997 18 Q CA -0.786 55.006 55.803 -0.018 0.000 0.873 18 Q CB 1.954 30.679 28.738 -0.022 0.000 1.312 18 Q HN 0.312 nan 8.270 nan 0.000 0.450 19 L N 2.367 123.584 121.223 -0.012 0.000 2.282 19 L HA 0.484 4.823 4.340 -0.003 0.000 0.288 19 L C -0.312 176.553 176.870 -0.008 0.000 1.033 19 L CA -0.295 54.541 54.840 -0.008 0.000 0.807 19 L CB 0.654 42.710 42.059 -0.005 0.000 1.209 19 L HN 0.446 nan 8.230 nan 0.000 0.423 20 K N 2.571 122.967 120.400 -0.007 0.000 2.480 20 K HA 0.586 4.904 4.320 -0.003 0.000 0.258 20 K C -1.197 175.402 176.600 -0.002 0.000 0.990 20 K CA -1.102 55.181 56.287 -0.006 0.000 0.857 20 K CB 2.350 34.844 32.500 -0.011 0.000 1.384 20 K HN 0.258 nan 8.250 nan 0.000 0.446 21 E N 0.592 120.792 120.200 -0.001 0.000 2.191 21 E HA 0.613 4.961 4.350 -0.003 0.000 0.274 21 E C -1.206 175.395 176.600 0.001 0.000 0.948 21 E CA -0.565 55.837 56.400 0.003 0.000 0.802 21 E CB 2.127 31.830 29.700 0.004 0.000 1.137 21 E HN 0.690 nan 8.360 nan 0.000 0.397 22 A N 2.426 125.248 122.820 0.004 0.000 2.539 22 A HA 0.532 4.850 4.320 -0.003 0.000 0.296 22 A C -1.467 176.119 177.584 0.003 0.000 1.073 22 A CA -0.709 51.329 52.037 0.002 0.000 0.700 22 A CB 1.231 20.232 19.000 0.001 0.000 1.296 22 A HN 0.423 nan 8.150 nan 0.000 0.405 23 L N 1.385 122.608 121.223 0.000 0.000 2.305 23 L HA 0.553 4.892 4.340 -0.003 0.000 0.281 23 L C -0.999 175.869 176.870 -0.003 0.000 1.085 23 L CA -0.475 54.364 54.840 -0.001 0.000 0.813 23 L CB 0.699 42.756 42.059 -0.004 0.000 1.157 23 L HN 0.526 nan 8.230 nan 0.000 0.436 24 L N 5.187 126.408 121.223 -0.003 0.000 2.325 24 L HA 0.314 4.653 4.340 -0.003 0.000 0.284 24 L C -0.377 176.487 176.870 -0.010 0.000 1.089 24 L CA 0.295 55.131 54.840 -0.007 0.000 0.836 24 L CB 0.238 42.293 42.059 -0.007 0.000 1.184 24 L HN 0.569 nan 8.230 nan 0.000 0.444 25 D N 1.123 121.516 120.400 -0.011 0.000 2.462 25 D HA 0.193 4.832 4.640 -0.003 0.000 0.245 25 D C 1.099 177.391 176.300 -0.014 0.000 1.122 25 D CA -0.190 53.801 54.000 -0.014 0.000 0.864 25 D CB 1.260 42.051 40.800 -0.015 0.000 1.098 25 D HN 0.605 nan 8.370 nan 0.000 0.541 26 T N -0.122 114.424 114.554 -0.015 0.000 3.072 26 T HA 0.056 4.404 4.350 -0.003 0.000 0.266 26 T C 1.643 176.336 174.700 -0.012 0.000 1.127 26 T CA 0.576 62.669 62.100 -0.011 0.000 1.107 26 T CB 0.162 69.026 68.868 -0.007 0.000 0.910 26 T HN 0.320 nan 8.240 nan 0.000 0.513 27 G N 0.689 109.478 108.800 -0.018 0.000 2.838 27 G HA2 0.504 4.462 3.960 -0.003 0.000 0.210 27 G HA3 0.504 4.462 3.960 -0.003 0.000 0.210 27 G C 0.552 175.439 174.900 -0.022 0.000 1.153 27 G CA 0.032 45.119 45.100 -0.021 0.000 0.778 27 G HN 0.782 nan 8.290 nan 0.000 0.539 28 A N 0.617 123.426 122.820 -0.019 0.000 2.328 28 A HA 0.516 4.835 4.320 -0.003 0.000 0.284 28 A C 0.604 178.181 177.584 -0.010 0.000 1.160 28 A CA -0.323 51.703 52.037 -0.018 0.000 0.818 28 A CB 0.664 19.654 19.000 -0.016 0.000 1.087 28 A HN 0.085 nan 8.150 nan 0.000 0.504 29 D N 0.553 120.948 120.400 -0.008 0.000 2.301 29 D HA 0.033 4.671 4.640 -0.003 0.000 0.206 29 D C -0.060 176.244 176.300 0.007 0.000 0.979 29 D CA 0.983 54.983 54.000 0.001 0.000 0.874 29 D CB 0.249 41.051 40.800 0.003 0.000 0.968 29 D HN 0.658 nan 8.370 nan 0.000 0.510 30 D N 0.079 120.483 120.400 0.007 0.000 2.392 30 D HA 0.284 4.922 4.640 -0.003 0.000 0.246 30 D C -0.161 176.146 176.300 0.012 0.000 1.013 30 D CA -0.286 53.724 54.000 0.016 0.000 0.993 30 D CB 1.617 42.430 40.800 0.023 0.000 1.219 30 D HN -0.269 nan 8.370 nan 0.000 0.538 31 T N 0.372 114.938 114.554 0.019 0.000 2.867 31 T HA 0.407 4.755 4.350 -0.003 0.000 0.282 31 T C -0.730 173.981 174.700 0.018 0.000 1.000 31 T CA -0.556 61.553 62.100 0.015 0.000 1.042 31 T CB 1.501 70.380 68.868 0.018 0.000 0.973 31 T HN 0.145 nan 8.240 nan 0.000 0.465 32 V N 5.829 125.749 119.914 0.010 0.000 2.482 32 V HA 0.547 4.666 4.120 -0.003 0.000 0.295 32 V C -1.437 174.658 176.094 0.002 0.000 1.026 32 V CA -0.826 61.480 62.300 0.010 0.000 0.856 32 V CB 0.927 32.753 31.823 0.005 0.000 1.001 32 V HN 0.694 nan 8.190 nan 0.000 0.424 33 I N 5.722 126.293 120.570 0.001 0.000 2.460 33 I HA 0.446 4.614 4.170 -0.003 0.000 0.298 33 I C 0.671 176.778 176.117 -0.015 0.000 0.989 33 I CA -0.535 60.759 61.300 -0.011 0.000 1.173 33 I CB 1.885 39.871 38.000 -0.022 0.000 1.338 33 I HN 0.856 nan 8.210 nan 0.000 0.456 34 E N 3.414 123.603 120.200 -0.019 0.000 2.461 34 E HA -0.064 4.285 4.350 -0.003 0.000 0.263 34 E C -0.255 176.328 176.600 -0.028 0.000 1.143 34 E CA -0.441 55.947 56.400 -0.020 0.000 0.994 34 E CB 0.587 30.276 29.700 -0.019 0.000 0.973 34 E HN 0.420 nan 8.360 nan 0.000 0.457 35 E N 1.905 122.088 120.200 -0.028 0.000 2.465 35 E HA 0.050 4.399 4.350 -0.003 0.000 0.260 35 E C -0.323 176.254 176.600 -0.038 0.000 0.980 35 E CA 0.599 56.978 56.400 -0.036 0.000 0.927 35 E CB 0.234 29.915 29.700 -0.033 0.000 0.934 35 E HN 0.578 nan 8.360 nan 0.000 0.459 36 M N 0.993 120.565 119.600 -0.047 0.000 2.853 36 M HA 0.325 4.803 4.480 -0.003 0.000 0.273 36 M C -1.307 174.961 176.300 -0.054 0.000 1.128 36 M CA -0.733 54.537 55.300 -0.049 0.000 0.814 36 M CB 1.324 33.887 32.600 -0.062 0.000 1.667 36 M HN 0.094 nan 8.290 nan 0.000 0.519 37 S N 2.458 118.134 115.700 -0.040 0.000 3.483 37 S HA 0.422 4.890 4.470 -0.003 0.000 0.274 37 S C -0.265 174.303 174.600 -0.053 0.000 1.289 37 S CA -0.641 57.549 58.200 -0.017 0.000 0.938 37 S CB -0.618 62.585 63.200 0.006 0.000 1.453 37 S HN 0.482 nan 8.310 nan 0.000 0.494 38 L N 5.094 126.229 121.223 -0.146 0.000 2.331 38 L HA 0.340 4.678 4.340 -0.003 0.000 0.278 38 L C -1.875 174.927 176.870 -0.112 0.000 1.106 38 L CA -1.882 52.783 54.840 -0.293 0.000 0.824 38 L CB 1.098 42.667 42.059 -0.816 0.000 1.142 38 L HN 0.263 nan 8.230 nan 0.000 0.443 39 P HA 0.427 nan 4.420 nan 0.000 0.278 39 P C -0.336 177.085 177.300 0.200 0.000 1.238 39 P CA 0.027 63.187 63.100 0.100 0.000 0.794 39 P CB 1.555 33.288 31.700 0.056 0.000 0.955 40 G N 0.578 109.569 108.800 0.318 0.000 2.361 40 G HA2 0.194 4.153 3.960 -0.003 0.000 0.331 40 G HA3 0.194 4.153 3.960 -0.003 0.000 0.331 40 G C -1.583 173.517 174.900 0.333 0.000 1.324 40 G CA -0.991 44.321 45.100 0.354 0.000 0.984 40 G HN 0.656 nan 8.290 nan 0.000 0.586 41 R N 0.143 120.746 120.500 0.171 0.000 2.404 41 R HA 0.796 5.134 4.340 -0.003 0.000 0.291 41 R C 0.013 176.256 176.300 -0.096 0.000 1.025 41 R CA -0.494 55.579 56.100 -0.045 0.000 0.991 41 R CB 0.550 30.812 30.300 -0.063 0.000 1.053 41 R HN 0.889 nan 8.270 nan 0.000 0.479 42 W N 1.848 122.976 121.300 -0.286 0.000 3.042 42 W HA 0.577 5.238 4.660 0.002 0.000 0.342 42 W C -1.450 174.925 176.519 -0.241 0.000 1.240 42 W CA -0.931 56.150 57.345 -0.440 0.000 1.166 42 W CB 1.029 29.919 29.460 -0.951 0.000 1.469 42 W HN 0.191 nan 8.180 nan 0.000 0.579 43 K N 2.189 122.734 120.400 0.242 0.000 2.371 43 K HA 0.446 4.764 4.320 -0.003 0.000 0.251 43 K C -2.561 174.273 176.600 0.390 0.000 0.934 43 K CA -2.175 54.231 56.287 0.198 0.000 0.798 43 K CB 2.740 35.276 32.500 0.061 0.000 1.204 43 K HN 0.130 nan 8.250 nan 0.000 0.427 44 P HA 0.179 nan 4.420 nan 0.000 0.276 44 P C -0.659 176.714 177.300 0.122 0.000 1.235 44 P CA -0.036 63.214 63.100 0.250 0.000 0.772 44 P CB 1.077 32.908 31.700 0.219 0.000 0.871 45 K N 3.072 123.521 120.400 0.083 0.000 2.509 45 K HA 0.591 4.909 4.320 -0.003 0.000 0.266 45 K C -1.095 175.547 176.600 0.070 0.000 0.987 45 K CA -0.902 55.427 56.287 0.070 0.000 0.868 45 K CB 1.739 34.283 32.500 0.074 0.000 1.421 45 K HN 0.351 nan 8.250 nan 0.000 0.444 46 M N 3.729 123.383 119.600 0.090 0.000 2.259 46 M HA 0.355 4.833 4.480 -0.003 0.000 0.304 46 M C -0.723 175.744 176.300 0.278 0.000 1.019 46 M CA -0.848 54.544 55.300 0.154 0.000 0.922 46 M CB 1.003 33.635 32.600 0.053 0.000 1.600 46 M HN 0.528 nan 8.290 nan 0.000 0.433 47 I N 0.217 120.957 120.570 0.283 0.000 2.530 47 I HA 0.926 5.094 4.170 -0.003 0.000 0.297 47 I C 0.340 176.455 176.117 -0.004 0.000 1.011 47 I CA -0.554 60.850 61.300 0.173 0.000 1.107 47 I CB 1.754 39.792 38.000 0.063 0.000 1.285 47 I HN 0.624 nan 8.210 nan 0.000 0.436 48 G N 1.977 110.565 108.800 -0.353 0.000 2.437 48 G HA2 0.787 4.746 3.960 -0.003 0.000 0.319 48 G HA3 0.787 4.746 3.960 -0.003 0.000 0.319 48 G C -0.455 174.186 174.900 -0.432 0.000 1.158 48 G CA -0.363 44.193 45.100 -0.907 0.000 0.899 48 G HN 1.100 nan 8.290 nan 0.000 0.502 49 G N -0.944 107.613 108.800 -0.405 0.000 2.731 49 G HA2 0.396 4.355 3.960 -0.003 0.000 0.309 49 G HA3 0.396 4.355 3.960 -0.003 0.000 0.309 49 G C 0.631 175.429 174.900 -0.170 0.000 1.273 49 G CA -0.454 44.518 45.100 -0.213 0.000 0.798 49 G HN 0.378 nan 8.290 nan 0.000 0.509 50 I N 1.011 121.517 120.570 -0.106 0.000 2.163 50 I HA -0.065 4.104 4.170 -0.003 0.000 0.243 50 I C 2.498 178.575 176.117 -0.066 0.000 1.085 50 I CA 2.405 63.660 61.300 -0.075 0.000 1.347 50 I CB -0.855 37.114 38.000 -0.051 0.000 1.044 50 I HN 0.572 nan 8.210 nan 0.000 0.408 51 G N -0.890 107.875 108.800 -0.059 0.000 3.393 51 G HA2 0.497 4.456 3.960 -0.003 0.000 0.255 51 G HA3 0.497 4.456 3.960 -0.003 0.000 0.255 51 G C 0.580 175.469 174.900 -0.018 0.000 1.097 51 G CA 0.565 45.646 45.100 -0.032 0.000 0.780 51 G HN 0.689 nan 8.290 nan 0.000 0.540 52 G N -0.600 108.165 108.800 -0.059 0.000 2.302 52 G HA2 0.263 4.221 3.960 -0.003 0.000 0.264 52 G HA3 0.263 4.221 3.960 -0.003 0.000 0.264 52 G C -1.479 173.356 174.900 -0.110 0.000 1.335 52 G CA -1.049 44.059 45.100 0.014 0.000 0.982 52 G HN 0.123 nan 8.290 nan 0.000 0.473 53 F N 0.544 120.494 119.950 0.000 0.000 2.556 53 F HA 0.842 5.372 4.527 0.004 0.000 0.327 53 F C 0.780 176.579 175.800 -0.001 0.000 1.059 53 F CA -0.632 57.368 58.000 0.001 0.000 0.953 53 F CB 2.048 41.049 39.000 0.002 0.000 1.227 53 F HN 0.621 nan 8.300 nan 0.000 0.478 54 I N -1.138 119.553 120.570 0.203 0.000 2.730 54 I HA 0.567 4.735 4.170 -0.003 0.000 0.298 54 I C -1.352 174.832 176.117 0.111 0.000 1.089 54 I CA -1.103 60.264 61.300 0.113 0.000 1.041 54 I CB 2.288 40.318 38.000 0.051 0.000 1.235 54 I HN 0.382 nan 8.210 nan 0.000 0.423 55 K N 4.255 124.693 120.400 0.065 0.000 2.234 55 K HA 0.612 4.931 4.320 -0.003 0.000 0.282 55 K C -0.474 176.132 176.600 0.010 0.000 1.039 55 K CA -0.591 55.720 56.287 0.040 0.000 0.928 55 K CB 1.939 34.450 32.500 0.019 0.000 1.039 55 K HN 0.611 nan 8.250 nan 0.000 0.470 56 V N -0.155 119.762 119.914 0.005 0.000 3.167 56 V HA 0.588 4.707 4.120 -0.003 0.000 0.310 56 V C -0.883 175.164 176.094 -0.077 0.000 1.207 56 V CA -1.368 60.914 62.300 -0.030 0.000 1.059 56 V CB 1.957 33.787 31.823 0.010 0.000 1.079 56 V HN 0.690 nan 8.190 nan 0.000 0.446 57 R N 1.202 121.612 120.500 -0.150 0.000 2.445 57 R HA 0.532 4.870 4.340 -0.003 0.000 0.308 57 R C -0.877 175.379 176.300 -0.073 0.000 0.961 57 R CA -0.523 55.406 56.100 -0.285 0.000 0.862 57 R CB 2.019 31.829 30.300 -0.816 0.000 1.144 57 R HN 0.877 nan 8.270 nan 0.000 0.447 58 Q N 3.133 122.942 119.800 0.015 0.000 2.314 58 Q HA 0.244 4.583 4.340 -0.003 0.000 0.259 58 Q C -1.476 174.539 176.000 0.025 0.000 0.951 58 Q CA -0.500 55.345 55.803 0.070 0.000 0.909 58 Q CB 0.932 29.721 28.738 0.086 0.000 1.236 58 Q HN 0.545 nan 8.270 nan 0.000 0.444 59 Y N 2.339 122.713 120.300 0.123 0.000 2.335 59 Y HA 0.279 4.824 4.550 -0.009 0.000 0.338 59 Y C -0.516 175.431 175.900 0.080 0.000 0.977 59 Y CA -0.673 57.500 58.100 0.122 0.000 1.114 59 Y CB 1.672 40.190 38.460 0.096 0.000 1.182 59 Y HN 0.642 nan 8.280 nan 0.000 0.463 60 D N 1.057 121.586 120.400 0.214 0.000 2.332 60 D HA 0.316 4.955 4.640 -0.003 0.000 0.252 60 D C -0.499 175.873 176.300 0.120 0.000 1.050 60 D CA -0.489 53.591 54.000 0.132 0.000 0.970 60 D CB 0.802 41.654 40.800 0.087 0.000 1.141 60 D HN 0.342 nan 8.370 nan 0.000 0.485 61 Q N -0.145 119.704 119.800 0.082 0.000 2.434 61 Q HA -0.144 4.195 4.340 -0.003 0.000 0.299 61 Q C -1.069 174.968 176.000 0.061 0.000 1.286 61 Q CA 0.444 56.285 55.803 0.064 0.000 0.872 61 Q CB -0.865 27.906 28.738 0.056 0.000 1.193 61 Q HN 0.352 nan 8.270 nan 0.000 0.466 62 I N 0.494 121.101 120.570 0.060 0.000 2.472 62 I HA 0.255 4.424 4.170 -0.003 0.000 0.290 62 I C 0.983 177.114 176.117 0.022 0.000 1.016 62 I CA -0.552 60.769 61.300 0.034 0.000 1.348 62 I CB 0.880 38.891 38.000 0.018 0.000 1.417 62 I HN 0.168 nan 8.210 nan 0.000 0.521 63 I N 6.733 127.310 120.570 0.011 0.000 2.331 63 I HA 0.424 4.592 4.170 -0.003 0.000 0.292 63 I C -0.064 176.055 176.117 0.004 0.000 0.998 63 I CA -0.310 60.997 61.300 0.011 0.000 1.267 63 I CB 1.677 39.683 38.000 0.010 0.000 1.386 63 I HN 0.436 nan 8.210 nan 0.000 0.476 64 I N 5.589 126.165 120.570 0.010 0.000 2.865 64 I HA 0.372 4.541 4.170 -0.003 0.000 0.302 64 I C -1.144 174.985 176.117 0.019 0.000 1.140 64 I CA -0.501 60.804 61.300 0.008 0.000 1.021 64 I CB 2.658 40.663 38.000 0.007 0.000 1.233 64 I HN 0.589 nan 8.210 nan 0.000 0.427 65 E N 6.565 126.776 120.200 0.018 0.000 2.145 65 E HA 0.469 4.817 4.350 -0.003 0.000 0.262 65 E C -1.487 175.136 176.600 0.039 0.000 0.883 65 E CA -0.561 55.856 56.400 0.029 0.000 0.748 65 E CB 1.335 31.043 29.700 0.013 0.000 1.140 65 E HN 0.478 nan 8.360 nan 0.000 0.417 66 I N 4.153 124.764 120.570 0.067 0.000 2.306 66 I HA 0.307 4.476 4.170 -0.003 0.000 0.288 66 I C 0.446 176.634 176.117 0.120 0.000 1.036 66 I CA -0.116 61.225 61.300 0.070 0.000 1.221 66 I CB 1.413 39.443 38.000 0.049 0.000 1.385 66 I HN 0.834 nan 8.210 nan 0.000 0.472 67 A N 4.995 127.867 122.820 0.087 0.000 2.745 67 A HA -0.108 4.211 4.320 -0.003 0.000 0.296 67 A C 1.508 179.163 177.584 0.118 0.000 1.500 67 A CA 0.954 53.053 52.037 0.104 0.000 0.766 67 A CB -1.853 17.221 19.000 0.123 0.000 1.030 67 A HN 1.663 nan 8.150 nan 0.000 0.489 68 G N -2.627 106.197 108.800 0.040 0.000 2.234 68 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.235 68 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.235 68 G C -0.041 174.765 174.900 -0.155 0.000 0.997 68 G CA 0.850 45.908 45.100 -0.070 0.000 0.623 68 G HN 1.668 nan 8.290 nan 0.000 0.514 69 H N 1.170 120.241 119.070 0.002 0.000 2.489 69 H HA 0.615 5.170 4.556 -0.002 0.000 0.322 69 H C 0.300 175.629 175.328 0.002 0.000 1.091 69 H CA -0.140 55.909 56.048 0.002 0.000 1.291 69 H CB 1.016 30.780 29.762 0.003 0.000 1.436 69 H HN 0.251 nan 8.280 nan 0.000 0.480 70 K N 1.849 122.311 120.400 0.103 0.000 2.205 70 K HA 0.687 5.005 4.320 -0.003 0.000 0.279 70 K C -0.646 175.993 176.600 0.065 0.000 1.027 70 K CA -0.539 55.785 56.287 0.061 0.000 0.932 70 K CB 1.358 33.879 32.500 0.034 0.000 1.032 70 K HN 0.653 nan 8.250 nan 0.000 0.466 71 A N 2.707 125.554 122.820 0.045 0.000 2.539 71 A HA 0.715 5.033 4.320 -0.003 0.000 0.296 71 A C -1.558 176.043 177.584 0.028 0.000 1.073 71 A CA -0.738 51.320 52.037 0.036 0.000 0.700 71 A CB 0.869 19.888 19.000 0.032 0.000 1.296 71 A HN 0.501 nan 8.150 nan 0.000 0.405 72 I N 0.916 121.502 120.570 0.027 0.000 2.466 72 I HA 0.770 4.938 4.170 -0.003 0.000 0.289 72 I C 0.589 176.724 176.117 0.030 0.000 1.026 72 I CA 0.342 61.658 61.300 0.027 0.000 1.078 72 I CB 1.897 39.913 38.000 0.026 0.000 1.249 72 I HN 1.173 nan 8.210 nan 0.000 0.429 73 G N 2.887 111.709 108.800 0.035 0.000 2.341 73 G HA2 0.385 4.343 3.960 -0.003 0.000 0.299 73 G HA3 0.385 4.343 3.960 -0.003 0.000 0.299 73 G C -1.340 173.593 174.900 0.055 0.000 1.274 73 G CA -0.649 44.476 45.100 0.041 0.000 0.853 73 G HN 0.342 nan 8.290 nan 0.000 0.493 74 T N 0.267 114.855 114.554 0.058 0.000 2.851 74 T HA 0.510 4.858 4.350 -0.003 0.000 0.298 74 T C -0.245 174.501 174.700 0.077 0.000 0.977 74 T CA 0.034 62.181 62.100 0.078 0.000 1.126 74 T CB 1.359 70.269 68.868 0.071 0.000 0.916 74 T HN 0.566 nan 8.240 nan 0.000 0.529 75 V N 4.771 124.749 119.914 0.107 0.000 2.656 75 V HA 0.469 4.587 4.120 -0.003 0.000 0.307 75 V C -0.500 175.679 176.094 0.142 0.000 1.051 75 V CA -0.902 61.452 62.300 0.091 0.000 0.893 75 V CB 1.894 33.748 31.823 0.053 0.000 0.999 75 V HN 0.714 nan 8.190 nan 0.000 0.426 76 L N 5.240 126.522 121.223 0.100 0.000 2.296 76 L HA 0.660 4.999 4.340 -0.003 0.000 0.286 76 L C -0.658 176.259 176.870 0.077 0.000 1.023 76 L CA -0.809 54.093 54.840 0.104 0.000 0.812 76 L CB 1.818 43.916 42.059 0.065 0.000 1.223 76 L HN 0.299 nan 8.230 nan 0.000 0.421 77 V N 2.374 122.345 119.914 0.095 0.000 2.435 77 V HA 0.914 5.033 4.120 -0.003 0.000 0.290 77 V C 0.481 176.566 176.094 -0.014 0.000 1.030 77 V CA -0.117 62.205 62.300 0.036 0.000 0.881 77 V CB 1.364 33.218 31.823 0.053 0.000 0.983 77 V HN 1.003 nan 8.190 nan 0.000 0.445 78 G N 5.203 113.991 108.800 -0.021 0.000 2.490 78 G HA2 0.507 4.466 3.960 -0.003 0.000 0.308 78 G HA3 0.507 4.466 3.960 -0.003 0.000 0.308 78 G C -3.246 171.641 174.900 -0.022 0.000 1.286 78 G CA -0.653 44.429 45.100 -0.030 0.000 0.825 78 G HN 0.417 nan 8.290 nan 0.000 0.479 79 P HA 0.267 nan 4.420 nan 0.000 0.214 79 P C -0.078 177.217 177.300 -0.008 0.000 1.826 79 P CA -0.010 63.083 63.100 -0.013 0.000 0.977 79 P CB 0.542 32.236 31.700 -0.010 0.000 1.930 80 T N 1.708 116.256 114.554 -0.009 0.000 2.909 80 T HA 0.307 4.655 4.350 -0.003 0.000 0.289 80 T C -1.091 173.603 174.700 -0.009 0.000 1.005 80 T CA -2.022 60.073 62.100 -0.009 0.000 1.084 80 T CB 0.467 69.329 68.868 -0.009 0.000 0.975 80 T HN 0.097 nan 8.240 nan 0.000 0.509 81 P HA 0.195 nan 4.420 nan 0.000 0.241 81 P C -0.038 177.258 177.300 -0.008 0.000 1.191 81 P CA 0.232 63.328 63.100 -0.008 0.000 0.771 81 P CB 0.297 31.992 31.700 -0.008 0.000 0.929 82 V N 0.023 119.932 119.914 -0.009 0.000 3.167 82 V HA 0.278 4.396 4.120 -0.003 0.000 0.293 82 V C -1.595 174.494 176.094 -0.008 0.000 1.379 82 V CA -0.996 61.300 62.300 -0.008 0.000 1.019 82 V CB 2.346 34.166 31.823 -0.007 0.000 1.115 82 V HN -0.169 nan 8.190 nan 0.000 0.442 83 N N 4.553 123.248 118.700 -0.007 0.000 2.430 83 N HA 0.502 5.241 4.740 -0.003 0.000 0.265 83 N C -0.748 174.759 175.510 -0.005 0.000 1.100 83 N CA 0.215 53.261 53.050 -0.007 0.000 0.961 83 N CB 0.991 39.474 38.487 -0.007 0.000 1.075 83 N HN 0.552 nan 8.380 nan 0.000 0.478 84 I N 3.215 123.781 120.570 -0.005 0.000 2.433 84 I HA 0.329 4.498 4.170 -0.003 0.000 0.292 84 I C -0.218 175.897 176.117 -0.002 0.000 1.001 84 I CA -0.777 60.520 61.300 -0.005 0.000 1.119 84 I CB 1.595 39.590 38.000 -0.009 0.000 1.289 84 I HN 0.147 nan 8.210 nan 0.000 0.438 85 I N 5.081 125.650 120.570 -0.002 0.000 2.336 85 I HA 0.462 4.630 4.170 -0.003 0.000 0.292 85 I C 0.724 176.840 176.117 -0.002 0.000 0.991 85 I CA -0.143 61.157 61.300 -0.000 0.000 1.227 85 I CB 0.842 38.842 38.000 0.000 0.000 1.366 85 I HN 0.615 nan 8.210 nan 0.000 0.466 86 G N 5.175 113.975 108.800 0.000 0.000 2.601 86 G HA2 0.444 4.402 3.960 -0.003 0.000 0.317 86 G HA3 0.444 4.402 3.960 -0.003 0.000 0.317 86 G C 0.793 175.692 174.900 -0.001 0.000 1.246 86 G CA -0.608 44.491 45.100 -0.002 0.000 1.012 86 G HN 0.585 nan 8.290 nan 0.000 0.494 87 R N 0.138 120.637 120.500 -0.002 0.000 2.185 87 R HA -0.177 4.161 4.340 -0.003 0.000 0.247 87 R C 2.305 178.606 176.300 0.001 0.000 1.159 87 R CA 1.616 57.715 56.100 -0.002 0.000 0.988 87 R CB -0.166 30.134 30.300 -0.001 0.000 0.871 87 R HN 0.693 nan 8.270 nan 0.000 0.458 88 N N 1.100 119.804 118.700 0.006 0.000 2.348 88 N HA -0.187 4.552 4.740 -0.003 0.000 0.185 88 N C 1.410 176.926 175.510 0.010 0.000 1.019 88 N CA 1.453 54.509 53.050 0.011 0.000 0.880 88 N CB -0.160 38.337 38.487 0.018 0.000 0.965 88 N HN 0.334 nan 8.380 nan 0.000 0.437 89 L N -0.582 120.645 121.223 0.007 0.000 2.467 89 L HA 0.238 4.577 4.340 -0.003 0.000 0.213 89 L C 2.387 179.255 176.870 -0.004 0.000 1.053 89 L CA -0.034 54.810 54.840 0.007 0.000 0.847 89 L CB -0.193 41.872 42.059 0.010 0.000 1.075 89 L HN -0.037 nan 8.230 nan 0.000 0.479 90 L N 0.621 121.838 121.223 -0.010 0.000 2.079 90 L HA -0.218 4.121 4.340 -0.003 0.000 0.210 90 L C 2.797 179.650 176.870 -0.029 0.000 1.081 90 L CA 2.136 56.962 54.840 -0.023 0.000 0.752 90 L CB -0.827 41.221 42.059 -0.020 0.000 0.896 90 L HN 0.474 nan 8.230 nan 0.000 0.433 91 T N -3.683 110.861 114.554 -0.017 0.000 2.881 91 T HA -0.234 4.114 4.350 -0.003 0.000 0.270 91 T C 1.692 176.381 174.700 -0.017 0.000 1.068 91 T CA 1.066 63.156 62.100 -0.016 0.000 1.131 91 T CB -0.239 68.625 68.868 -0.006 0.000 0.871 91 T HN 0.424 nan 8.240 nan 0.000 0.479 92 Q N 0.713 120.506 119.800 -0.012 0.000 2.311 92 Q HA 0.204 4.542 4.340 -0.003 0.000 0.203 92 Q C 2.364 178.356 176.000 -0.013 0.000 0.954 92 Q CA 0.983 56.783 55.803 -0.004 0.000 0.885 92 Q CB -0.254 28.489 28.738 0.009 0.000 0.963 92 Q HN 0.814 nan 8.270 nan 0.000 0.471 93 I N -3.951 116.589 120.570 -0.051 0.000 3.793 93 I HA 0.317 4.486 4.170 -0.003 0.000 0.315 93 I C 0.872 176.877 176.117 -0.186 0.000 1.275 93 I CA 0.792 62.009 61.300 -0.138 0.000 1.214 93 I CB -0.019 37.846 38.000 -0.226 0.000 1.018 93 I HN 0.191 nan 8.210 nan 0.000 0.439 94 G N 1.825 110.566 108.800 -0.098 0.000 2.136 94 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.242 94 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.242 94 G C 0.429 175.282 174.900 -0.078 0.000 0.989 94 G CA 0.046 45.100 45.100 -0.076 0.000 0.682 94 G HN 0.944 nan 8.290 nan 0.000 0.522 95 A N 0.300 123.070 122.820 -0.084 0.000 2.511 95 A HA 0.681 5.000 4.320 -0.003 0.000 0.242 95 A C 0.882 178.443 177.584 -0.039 0.000 1.069 95 A CA 1.423 53.421 52.037 -0.065 0.000 0.763 95 A CB 0.261 19.224 19.000 -0.061 0.000 1.001 95 A HN 1.932 nan 8.150 nan 0.000 0.498 96 T N 0.412 114.948 114.554 -0.031 0.000 2.909 96 T HA 0.616 4.965 4.350 -0.003 0.000 0.299 96 T C -0.541 174.156 174.700 -0.005 0.000 1.073 96 T CA -0.693 61.395 62.100 -0.020 0.000 0.999 96 T CB 0.900 69.751 68.868 -0.028 0.000 1.098 96 T HN 0.447 nan 8.240 nan 0.000 0.477 97 L N 2.735 123.967 121.223 0.016 0.000 2.290 97 L HA 0.473 4.812 4.340 -0.003 0.000 0.284 97 L C 0.111 177.015 176.870 0.056 0.000 1.078 97 L CA -0.588 54.288 54.840 0.060 0.000 0.815 97 L CB 0.671 42.795 42.059 0.108 0.000 1.162 97 L HN 0.695 nan 8.230 nan 0.000 0.435 98 N N 5.024 123.768 118.700 0.073 0.000 2.448 98 N HA 0.490 5.228 4.740 -0.003 0.000 0.279 98 N C -1.197 174.379 175.510 0.111 0.000 1.025 98 N CA -0.263 52.792 53.050 0.008 0.000 0.898 98 N CB 2.090 40.566 38.487 -0.018 0.000 1.303 98 N HN 0.335 nan 8.380 nan 0.000 0.495 99 F N 0.000 119.928 119.950 -0.037 0.000 2.286 99 F HA 0.000 4.524 4.527 -0.006 0.000 0.279 99 F CA 0.000 57.976 58.000 -0.040 0.000 1.383 99 F CB 0.000 38.972 39.000 -0.047 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574