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 1mey_1_F DATA FIRST_RESID 1 DATA SEQUENCE MEKPYKCPEC GKSFSQSSNL QKHQRTHTGE KPYKCPECGK SFSQSSDLQK DATA SEQUENCE HQRTHTGEKP YKCPECGKSF SRSDHLSRHQ RTHQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 1 M CB 0.000 32.567 32.600 -0.055 0.000 1.302 2 E N 0.828 121.017 120.200 -0.018 0.000 2.290 2 E HA 0.189 4.539 4.350 0.000 0.000 0.197 2 E C -0.317 176.288 176.600 0.008 0.000 0.948 2 E CA 0.577 56.975 56.400 -0.004 0.000 0.895 2 E CB 0.773 30.464 29.700 -0.014 0.000 0.865 2 E HN 0.476 nan 8.360 nan 0.000 0.486 3 K N 1.185 121.576 120.400 -0.016 0.000 2.646 3 K HA 0.253 4.573 4.320 0.000 0.000 0.210 3 K C -2.450 174.106 176.600 -0.072 0.000 1.020 3 K CA -1.519 54.766 56.287 -0.004 0.000 1.040 3 K CB 1.969 34.445 32.500 -0.040 0.000 1.253 3 K HN -0.034 nan 8.250 nan 0.000 0.532 4 P HA -0.071 nan 4.420 nan 0.000 0.225 4 P C -0.530 176.326 177.300 -0.739 0.000 1.156 4 P CA 0.664 63.477 63.100 -0.477 0.000 0.787 4 P CB 0.138 31.471 31.700 -0.612 0.000 0.802 5 Y N 0.657 121.000 120.300 0.072 0.000 2.650 5 Y HA 0.252 4.802 4.550 0.000 0.000 0.343 5 Y C 0.959 176.926 175.900 0.112 0.000 1.078 5 Y CA -0.929 57.226 58.100 0.092 0.000 1.356 5 Y CB -0.287 38.239 38.460 0.110 0.000 1.204 5 Y HN -0.243 nan 8.280 nan 0.000 0.508 6 K N 2.564 123.005 120.400 0.068 0.000 2.276 6 K HA 0.329 4.649 4.320 0.000 0.000 0.283 6 K C -0.466 176.206 176.600 0.120 0.000 1.044 6 K CA -0.392 55.945 56.287 0.083 0.000 0.944 6 K CB 0.433 32.947 32.500 0.023 0.000 1.012 6 K HN 0.752 nan 8.250 nan 0.000 0.472 7 C N 7.722 127.109 119.300 0.145 0.000 2.527 7 C HA 0.459 4.919 4.460 0.000 0.000 0.396 7 C C -1.040 173.998 174.990 0.080 0.000 1.289 7 C CA -1.842 57.264 59.018 0.148 0.000 2.047 7 C CB 0.257 28.148 27.740 0.253 0.000 2.568 7 C HN 0.878 nan 8.230 nan 0.000 0.573 8 P HA 0.049 nan 4.420 nan 0.000 0.230 8 P C 0.739 177.993 177.300 -0.077 0.000 1.168 8 P CA 1.227 64.319 63.100 -0.014 0.000 0.793 8 P CB 0.310 32.000 31.700 -0.017 0.000 0.851 9 E N -0.675 119.401 120.200 -0.207 0.000 2.385 9 E HA -0.026 4.324 4.350 0.000 0.000 0.194 9 E C 1.889 178.334 176.600 -0.257 0.000 1.013 9 E CA 0.676 56.810 56.400 -0.444 0.000 0.866 9 E CB -0.471 28.648 29.700 -0.968 0.000 0.832 9 E HN 0.449 nan 8.360 nan 0.000 0.500 10 C N -4.379 114.948 119.300 0.046 0.000 2.947 10 C HA 0.744 5.204 4.460 0.000 0.000 0.337 10 C C 1.613 176.700 174.990 0.162 0.000 2.005 10 C CA 0.422 59.594 59.018 0.257 0.000 2.072 10 C CB 0.781 28.841 27.740 0.535 0.000 1.873 10 C HN 0.306 nan 8.230 nan 0.000 0.682 11 G N 0.946 109.848 108.800 0.169 0.000 2.332 11 G HA2 0.069 4.029 3.960 0.000 0.000 0.216 11 G HA3 0.069 4.029 3.960 0.000 0.000 0.216 11 G C -0.596 174.342 174.900 0.063 0.000 1.041 11 G CA -0.277 44.878 45.100 0.091 0.000 0.836 11 G HN 0.492 nan 8.290 nan 0.000 0.530 12 K N 1.009 121.459 120.400 0.084 0.000 2.143 12 K HA 0.738 5.058 4.320 0.000 0.000 0.272 12 K C -0.120 176.462 176.600 -0.030 0.000 1.001 12 K CA -0.215 56.036 56.287 -0.059 0.000 0.915 12 K CB 1.511 33.938 32.500 -0.121 0.000 1.047 12 K HN 0.137 nan 8.250 nan 0.000 0.458 13 S N 1.978 117.579 115.700 -0.165 0.000 2.593 13 S HA 0.677 5.147 4.470 0.000 0.000 0.297 13 S C -0.961 173.531 174.600 -0.180 0.000 1.112 13 S CA -0.531 57.652 58.200 -0.028 0.000 1.043 13 S CB 0.607 63.778 63.200 -0.049 0.000 1.054 13 S HN 0.331 nan 8.310 nan 0.000 0.516 14 F N 0.487 120.470 119.950 0.056 0.000 2.588 14 F HA 0.315 4.842 4.527 0.000 0.000 0.314 14 F C 1.528 177.456 175.800 0.213 0.000 1.069 14 F CA -0.770 57.284 58.000 0.091 0.000 0.931 14 F CB 1.755 40.794 39.000 0.065 0.000 1.260 14 F HN 0.633 nan 8.300 nan 0.000 0.465 15 S N 0.280 116.160 115.700 0.299 0.000 2.368 15 S HA -0.058 4.412 4.470 0.000 0.000 0.224 15 S C 0.268 175.064 174.600 0.327 0.000 1.029 15 S CA 0.711 59.068 58.200 0.261 0.000 0.988 15 S CB -0.337 62.948 63.200 0.141 0.000 0.838 15 S HN 0.669 nan 8.310 nan 0.000 0.462 16 Q N 1.202 121.111 119.800 0.182 0.000 2.331 16 Q HA 0.444 4.785 4.340 0.000 0.000 0.267 16 Q C 0.687 176.473 176.000 -0.357 0.000 1.006 16 Q CA -0.023 55.724 55.803 -0.093 0.000 0.818 16 Q CB 1.922 30.636 28.738 -0.040 0.000 1.276 16 Q HN 0.491 nan 8.270 nan 0.000 0.450 17 S N 0.958 116.075 115.700 -0.972 0.000 2.402 17 S HA -0.219 4.251 4.470 0.000 0.000 0.233 17 S C 1.552 175.954 174.600 -0.330 0.000 1.030 17 S CA 1.841 59.558 58.200 -0.804 0.000 1.003 17 S CB -0.171 62.527 63.200 -0.838 0.000 0.813 17 S HN 0.549 nan 8.310 nan 0.000 0.477 18 S N 2.916 118.468 115.700 -0.247 0.000 2.402 18 S HA -0.030 4.440 4.470 0.000 0.000 0.229 18 S C 1.720 176.241 174.600 -0.131 0.000 1.021 18 S CA 1.088 59.205 58.200 -0.138 0.000 0.974 18 S CB -0.523 62.622 63.200 -0.091 0.000 0.800 18 S HN 0.540 nan 8.310 nan 0.000 0.484 19 N N 1.762 120.376 118.700 -0.143 0.000 2.171 19 N HA 0.022 4.762 4.740 0.000 0.000 0.184 19 N C 1.675 176.911 175.510 -0.455 0.000 1.021 19 N CA 0.672 53.626 53.050 -0.159 0.000 0.854 19 N CB -0.706 37.795 38.487 0.023 0.000 0.994 19 N HN 0.348 nan 8.380 nan 0.000 0.426 20 L N 1.351 122.257 121.223 -0.530 0.000 2.131 20 L HA -0.141 4.199 4.340 0.000 0.000 0.210 20 L C 2.228 178.932 176.870 -0.277 0.000 1.092 20 L CA 1.625 56.056 54.840 -0.682 0.000 0.759 20 L CB -0.541 41.400 42.059 -0.196 0.000 0.903 20 L HN 0.204 nan 8.230 nan 0.000 0.435 21 Q N 0.290 119.984 119.800 -0.176 0.000 1.967 21 Q HA -0.284 4.056 4.340 0.000 0.000 0.202 21 Q C 2.229 178.195 176.000 -0.057 0.000 0.985 21 Q CA 2.630 58.385 55.803 -0.080 0.000 0.839 21 Q CB -0.219 28.478 28.738 -0.068 0.000 0.906 21 Q HN 0.752 nan 8.270 nan 0.000 0.423 22 K N -0.801 119.560 120.400 -0.065 0.000 2.044 22 K HA -0.303 4.017 4.320 0.000 0.000 0.210 22 K C 2.014 178.582 176.600 -0.052 0.000 1.049 22 K CA 1.930 58.200 56.287 -0.028 0.000 0.927 22 K CB -0.900 31.591 32.500 -0.014 0.000 0.713 22 K HN 0.397 nan 8.250 nan 0.000 0.443 23 H N 1.323 120.257 119.070 -0.226 0.000 2.289 23 H HA -0.177 4.379 4.556 0.000 0.000 0.294 23 H C 2.174 177.471 175.328 -0.052 0.000 1.095 23 H CA 2.653 58.575 56.048 -0.210 0.000 1.256 23 H CB -0.209 29.213 29.762 -0.567 0.000 1.359 23 H HN 0.397 nan 8.280 nan 0.000 0.487 24 Q N -0.039 119.775 119.800 0.023 0.000 2.217 24 Q HA -0.213 4.127 4.340 0.000 0.000 0.209 24 Q C 2.407 178.423 176.000 0.027 0.000 0.988 24 Q CA 1.737 57.619 55.803 0.132 0.000 0.878 24 Q CB -0.117 28.692 28.738 0.118 0.000 0.909 24 Q HN 0.557 nan 8.270 nan 0.000 0.424 25 R N -0.043 120.432 120.500 -0.040 0.000 2.159 25 R HA -0.131 4.209 4.340 0.000 0.000 0.237 25 R C 2.529 178.779 176.300 -0.084 0.000 1.131 25 R CA 1.683 57.761 56.100 -0.036 0.000 0.982 25 R CB -0.727 29.564 30.300 -0.015 0.000 0.868 25 R HN 0.460 nan 8.270 nan 0.000 0.453 26 T N -1.669 112.762 114.554 -0.204 0.000 2.929 26 T HA -0.154 4.196 4.350 0.000 0.000 0.271 26 T C 1.626 176.171 174.700 -0.259 0.000 1.085 26 T CA 1.119 63.061 62.100 -0.263 0.000 1.125 26 T CB -0.251 68.377 68.868 -0.400 0.000 0.874 26 T HN 0.334 nan 8.240 nan 0.000 0.494 27 H N 1.476 120.462 119.070 -0.140 0.000 2.448 27 H HA 0.099 4.655 4.556 0.000 0.000 0.292 27 H C 2.397 177.694 175.328 -0.052 0.000 1.035 27 H CA 1.834 57.834 56.048 -0.080 0.000 1.349 27 H CB -0.108 29.616 29.762 -0.063 0.000 1.425 27 H HN 0.664 nan 8.280 nan 0.000 0.539 28 T N -2.959 111.635 114.554 0.068 0.000 3.105 28 T HA 0.274 4.624 4.350 0.000 0.000 0.253 28 T C 1.763 176.462 174.700 -0.002 0.000 1.047 28 T CA 0.505 62.623 62.100 0.029 0.000 0.944 28 T CB 0.121 69.001 68.868 0.021 0.000 1.016 28 T HN 0.417 nan 8.240 nan 0.000 0.544 29 G N 1.872 110.660 108.800 -0.019 0.000 2.262 29 G HA2 -0.382 3.578 3.960 0.000 0.000 0.269 29 G HA3 -0.382 3.578 3.960 0.000 0.000 0.269 29 G C -0.010 174.870 174.900 -0.033 0.000 0.984 29 G CA 0.722 45.802 45.100 -0.033 0.000 0.649 29 G HN 0.858 nan 8.290 nan 0.000 0.548 30 E N 0.847 121.034 120.200 -0.022 0.000 2.480 30 E HA 0.238 4.588 4.350 0.000 0.000 0.258 30 E C 0.021 176.615 176.600 -0.010 0.000 0.984 30 E CA 0.291 56.679 56.400 -0.020 0.000 0.930 30 E CB 0.068 29.759 29.700 -0.016 0.000 0.936 30 E HN 0.391 nan 8.360 nan 0.000 0.466 31 K N 6.734 127.127 120.400 -0.012 0.000 2.592 31 K HA 0.209 4.529 4.320 0.000 0.000 0.212 31 K C -1.958 174.657 176.600 0.025 0.000 1.013 31 K CA -1.592 54.711 56.287 0.028 0.000 1.034 31 K CB 1.580 34.070 32.500 -0.016 0.000 1.292 31 K HN 0.411 nan 8.250 nan 0.000 0.521 32 P HA -0.148 nan 4.420 nan 0.000 0.236 32 P C -0.733 176.312 177.300 -0.426 0.000 1.172 32 P CA 0.743 63.697 63.100 -0.243 0.000 0.759 32 P CB 0.006 31.486 31.700 -0.367 0.000 0.843 33 Y N 0.024 120.363 120.300 0.065 0.000 2.426 33 Y HA 0.421 4.972 4.550 0.000 0.000 0.325 33 Y C 0.703 176.688 175.900 0.141 0.000 0.989 33 Y CA -0.958 57.191 58.100 0.082 0.000 1.284 33 Y CB 1.466 39.970 38.460 0.074 0.000 1.104 33 Y HN -0.288 nan 8.280 nan 0.000 0.481 34 K N 2.232 122.751 120.400 0.198 0.000 2.156 34 K HA 0.472 4.792 4.320 0.000 0.000 0.271 34 K C -0.419 176.298 176.600 0.195 0.000 0.995 34 K CA -0.665 55.739 56.287 0.194 0.000 0.890 34 K CB 1.040 33.599 32.500 0.099 0.000 1.073 34 K HN 0.800 nan 8.250 nan 0.000 0.454 35 C N 6.346 125.796 119.300 0.251 0.000 2.648 35 C HA 0.218 4.678 4.460 0.000 0.000 0.419 35 C C -1.001 174.091 174.990 0.170 0.000 1.352 35 C CA -1.577 57.586 59.018 0.241 0.000 1.816 35 C CB -0.036 27.937 27.740 0.388 0.000 2.598 35 C HN 0.720 nan 8.230 nan 0.000 0.598 36 P HA 0.049 nan 4.420 nan 0.000 0.249 36 P C 0.598 177.918 177.300 0.034 0.000 1.229 36 P CA 0.912 64.054 63.100 0.070 0.000 0.788 36 P CB 0.458 32.191 31.700 0.055 0.000 1.072 37 E N 0.571 120.797 120.200 0.045 0.000 2.101 37 E HA -0.024 4.327 4.350 0.000 0.000 0.194 37 E C 1.916 178.478 176.600 -0.064 0.000 0.950 37 E CA 1.062 57.380 56.400 -0.136 0.000 0.917 37 E CB -0.971 28.381 29.700 -0.579 0.000 0.963 37 E HN 0.207 nan 8.360 nan 0.000 0.476 38 C N -0.940 118.438 119.300 0.130 0.000 2.551 38 C HA 0.615 5.076 4.460 0.000 0.000 0.277 38 C C 1.444 176.524 174.990 0.149 0.000 1.349 38 C CA 0.234 59.364 59.018 0.186 0.000 1.750 38 C CB -0.615 27.356 27.740 0.385 0.000 2.058 38 C HN 0.564 nan 8.230 nan 0.000 0.518 39 G N 1.244 110.147 108.800 0.172 0.000 2.638 39 G HA2 -0.109 3.851 3.960 0.000 0.000 0.269 39 G HA3 -0.109 3.851 3.960 0.000 0.000 0.269 39 G C -0.567 174.385 174.900 0.086 0.000 1.141 39 G CA -0.146 45.020 45.100 0.111 0.000 1.081 39 G HN 0.705 nan 8.290 nan 0.000 0.527 40 K N 0.519 120.989 120.400 0.117 0.000 2.358 40 K HA 0.539 4.859 4.320 0.000 0.000 0.260 40 K C -0.130 176.426 176.600 -0.072 0.000 0.956 40 K CA -0.548 55.697 56.287 -0.069 0.000 0.834 40 K CB 1.577 33.976 32.500 -0.167 0.000 1.102 40 K HN 0.182 nan 8.250 nan 0.000 0.431 41 S N 2.504 118.096 115.700 -0.180 0.000 2.554 41 S HA 0.548 5.018 4.470 0.000 0.000 0.278 41 S C -0.906 173.536 174.600 -0.263 0.000 1.242 41 S CA -0.471 57.708 58.200 -0.036 0.000 1.051 41 S CB 0.262 63.449 63.200 -0.021 0.000 0.986 41 S HN 0.284 nan 8.310 nan 0.000 0.502 42 F N 0.752 120.711 119.950 0.015 0.000 2.579 42 F HA 0.359 4.886 4.527 0.000 0.000 0.324 42 F C 1.414 177.282 175.800 0.113 0.000 1.058 42 F CA -0.978 57.032 58.000 0.017 0.000 0.944 42 F CB 1.543 40.526 39.000 -0.028 0.000 1.245 42 F HN 0.570 nan 8.300 nan 0.000 0.477 43 S N -0.372 115.461 115.700 0.221 0.000 2.593 43 S HA 0.213 4.683 4.470 0.000 0.000 0.217 43 S C 0.035 174.771 174.600 0.226 0.000 0.966 43 S CA 0.097 58.418 58.200 0.202 0.000 0.914 43 S CB -0.411 62.839 63.200 0.083 0.000 0.776 43 S HN 0.702 nan 8.310 nan 0.000 0.523 44 Q N 0.256 120.123 119.800 0.110 0.000 2.315 44 Q HA 0.435 4.775 4.340 0.000 0.000 0.273 44 Q C 0.181 175.828 176.000 -0.587 0.000 1.053 44 Q CA -0.405 55.282 55.803 -0.193 0.000 0.817 44 Q CB 2.276 30.954 28.738 -0.100 0.000 1.326 44 Q HN 0.258 nan 8.270 nan 0.000 0.423 45 S N 0.372 115.386 115.700 -1.144 0.000 2.359 45 S HA -0.253 4.217 4.470 0.000 0.000 0.223 45 S C 1.766 176.098 174.600 -0.447 0.000 1.039 45 S CA 2.126 59.700 58.200 -1.043 0.000 1.042 45 S CB -0.370 62.415 63.200 -0.692 0.000 0.915 45 S HN 0.764 nan 8.310 nan 0.000 0.439 46 S N 2.341 117.857 115.700 -0.305 0.000 2.399 46 S HA -0.148 4.322 4.470 0.000 0.000 0.231 46 S C 1.245 175.741 174.600 -0.172 0.000 1.022 46 S CA 1.351 59.441 58.200 -0.184 0.000 0.983 46 S CB -0.550 62.573 63.200 -0.128 0.000 0.803 46 S HN 0.404 nan 8.310 nan 0.000 0.480 47 D N 1.477 121.770 120.400 -0.179 0.000 2.137 47 D HA 0.063 4.703 4.640 0.000 0.000 0.202 47 D C 1.844 177.911 176.300 -0.388 0.000 0.970 47 D CA 0.461 54.368 54.000 -0.155 0.000 0.837 47 D CB -0.565 40.237 40.800 0.002 0.000 0.981 47 D HN 0.323 nan 8.370 nan 0.000 0.475 48 L N 0.907 121.817 121.223 -0.522 0.000 2.191 48 L HA -0.139 4.201 4.340 0.000 0.000 0.212 48 L C 1.996 178.623 176.870 -0.405 0.000 1.103 48 L CA 1.580 55.921 54.840 -0.833 0.000 0.769 48 L CB -0.426 41.379 42.059 -0.422 0.000 0.908 48 L HN -0.092 nan 8.230 nan 0.000 0.438 49 Q N 0.234 119.881 119.800 -0.254 0.000 1.993 49 Q HA -0.246 4.094 4.340 0.000 0.000 0.202 49 Q C 2.245 178.176 176.000 -0.115 0.000 0.984 49 Q CA 2.119 57.837 55.803 -0.141 0.000 0.837 49 Q CB -0.109 28.560 28.738 -0.114 0.000 0.902 49 Q HN 0.585 nan 8.270 nan 0.000 0.423 50 K N -0.665 119.659 120.400 -0.126 0.000 2.020 50 K HA -0.244 4.076 4.320 0.000 0.000 0.212 50 K C 2.159 178.705 176.600 -0.090 0.000 1.050 50 K CA 1.765 57.996 56.287 -0.094 0.000 0.929 50 K CB -0.579 31.861 32.500 -0.100 0.000 0.714 50 K HN 0.388 nan 8.250 nan 0.000 0.443 51 H N 1.362 120.275 119.070 -0.261 0.000 2.321 51 H HA -0.172 4.384 4.556 0.000 0.000 0.295 51 H C 1.999 177.195 175.328 -0.221 0.000 1.102 51 H CA 2.138 58.025 56.048 -0.267 0.000 1.266 51 H CB 0.016 29.466 29.762 -0.521 0.000 1.363 51 H HN 0.240 nan 8.280 nan 0.000 0.492 52 Q N -0.072 119.688 119.800 -0.068 0.000 2.248 52 Q HA -0.162 4.178 4.340 0.000 0.000 0.208 52 Q C 2.267 178.235 176.000 -0.053 0.000 0.984 52 Q CA 1.227 57.040 55.803 0.017 0.000 0.875 52 Q CB -0.056 28.739 28.738 0.095 0.000 0.910 52 Q HN 0.563 nan 8.270 nan 0.000 0.433 53 R N 0.083 120.532 120.500 -0.085 0.000 2.237 53 R HA -0.068 4.272 4.340 0.000 0.000 0.219 53 R C 2.200 178.453 176.300 -0.078 0.000 1.080 53 R CA 1.520 57.592 56.100 -0.046 0.000 0.995 53 R CB -0.190 30.104 30.300 -0.011 0.000 0.875 53 R HN 0.355 nan 8.270 nan 0.000 0.462 54 T N -2.471 111.954 114.554 -0.215 0.000 3.148 54 T HA -0.008 4.342 4.350 0.000 0.000 0.253 54 T C 1.325 175.900 174.700 -0.208 0.000 1.134 54 T CA 0.623 62.587 62.100 -0.227 0.000 1.051 54 T CB -0.033 68.636 68.868 -0.332 0.000 0.959 54 T HN 0.203 nan 8.240 nan 0.000 0.525 55 H N 0.634 119.622 119.070 -0.138 0.000 2.355 55 H HA 0.215 4.771 4.556 0.000 0.000 0.312 55 H C 2.624 177.925 175.328 -0.045 0.000 1.051 55 H CA 1.477 57.475 56.048 -0.083 0.000 1.389 55 H CB -0.626 29.094 29.762 -0.070 0.000 1.455 55 H HN 0.356 nan 8.280 nan 0.000 0.575 56 T N -0.373 114.245 114.554 0.108 0.000 2.720 56 T HA -0.069 4.281 4.350 0.000 0.000 0.268 56 T C 1.160 175.876 174.700 0.026 0.000 1.037 56 T CA 1.986 64.116 62.100 0.050 0.000 1.144 56 T CB -0.718 68.170 68.868 0.034 0.000 0.864 56 T HN 0.757 nan 8.240 nan 0.000 0.444 57 G N 1.152 109.962 108.800 0.017 0.000 2.303 57 G HA2 -0.181 3.779 3.960 0.000 0.000 0.260 57 G HA3 -0.181 3.779 3.960 0.000 0.000 0.260 57 G C -0.305 174.598 174.900 0.005 0.000 1.106 57 G CA 0.249 45.354 45.100 0.009 0.000 0.900 57 G HN 0.644 nan 8.290 nan 0.000 0.495 58 E N 0.539 120.746 120.200 0.011 0.000 2.063 58 E HA 0.501 4.851 4.350 0.000 0.000 0.265 58 E C 0.348 176.967 176.600 0.033 0.000 0.919 58 E CA -0.509 55.898 56.400 0.011 0.000 0.756 58 E CB 0.380 30.086 29.700 0.010 0.000 1.120 58 E HN 0.325 nan 8.360 nan 0.000 0.414 59 K N 6.195 126.605 120.400 0.017 0.000 2.356 59 K HA 0.206 4.526 4.320 0.000 0.000 0.243 59 K C -1.915 174.693 176.600 0.013 0.000 1.072 59 K CA -1.495 54.821 56.287 0.047 0.000 1.014 59 K CB 1.337 33.830 32.500 -0.011 0.000 1.523 59 K HN 0.385 nan 8.250 nan 0.000 0.455 60 P HA -0.067 nan 4.420 nan 0.000 0.245 60 P C -0.542 176.538 177.300 -0.367 0.000 1.203 60 P CA 0.432 63.380 63.100 -0.254 0.000 0.792 60 P CB 0.228 31.669 31.700 -0.433 0.000 0.997 61 Y N 1.168 121.520 120.300 0.087 0.000 2.700 61 Y HA 0.420 4.970 4.550 0.000 0.000 0.333 61 Y C 0.985 176.997 175.900 0.186 0.000 1.036 61 Y CA -1.246 56.932 58.100 0.130 0.000 1.287 61 Y CB 0.367 38.918 38.460 0.151 0.000 1.132 61 Y HN -0.225 nan 8.280 nan 0.000 0.510 62 K N 1.962 122.474 120.400 0.187 0.000 2.185 62 K HA 0.430 4.750 4.320 0.000 0.000 0.271 62 K C -0.413 176.318 176.600 0.219 0.000 1.013 62 K CA -0.501 55.874 56.287 0.147 0.000 0.943 62 K CB 0.724 33.255 32.500 0.051 0.000 0.998 62 K HN 0.756 nan 8.250 nan 0.000 0.468 63 C N 7.185 126.627 119.300 0.237 0.000 2.514 63 C HA 0.378 4.838 4.460 0.000 0.000 0.392 63 C C -1.027 174.079 174.990 0.192 0.000 1.294 63 C CA -1.933 57.263 59.018 0.298 0.000 1.957 63 C CB 0.060 28.060 27.740 0.434 0.000 2.541 63 C HN 0.844 nan 8.230 nan 0.000 0.569 64 P HA -0.141 nan 4.420 nan 0.000 0.215 64 P C 1.339 178.682 177.300 0.071 0.000 1.157 64 P CA 1.514 64.675 63.100 0.102 0.000 0.863 64 P CB 0.123 31.879 31.700 0.094 0.000 0.787 65 E N -0.360 119.884 120.200 0.074 0.000 1.997 65 E HA -0.139 4.211 4.350 0.000 0.000 0.196 65 E C 2.082 178.647 176.600 -0.059 0.000 0.990 65 E CA 1.881 58.245 56.400 -0.061 0.000 0.845 65 E CB -0.520 28.993 29.700 -0.311 0.000 0.795 65 E HN 0.264 nan 8.360 nan 0.000 0.479 66 C N -0.276 119.010 119.300 -0.022 0.000 2.539 66 C HA 0.414 4.874 4.460 0.000 0.000 0.271 66 C C 1.387 176.423 174.990 0.076 0.000 1.412 66 C CA 0.216 59.266 59.018 0.053 0.000 1.729 66 C CB -1.018 26.841 27.740 0.200 0.000 1.739 66 C HN 0.616 nan 8.230 nan 0.000 0.570 67 G N 1.082 109.929 108.800 0.077 0.000 2.289 67 G HA2 -0.169 3.791 3.960 0.000 0.000 0.280 67 G HA3 -0.169 3.791 3.960 0.000 0.000 0.280 67 G C -0.367 174.523 174.900 -0.017 0.000 1.089 67 G CA 0.076 45.193 45.100 0.029 0.000 0.939 67 G HN 0.710 nan 8.290 nan 0.000 0.499 68 K N 0.527 120.910 120.400 -0.028 0.000 2.483 68 K HA 0.494 4.814 4.320 0.000 0.000 0.256 68 K C -0.068 176.280 176.600 -0.420 0.000 0.961 68 K CA -0.475 55.647 56.287 -0.274 0.000 0.873 68 K CB 1.587 33.877 32.500 -0.350 0.000 1.107 68 K HN 0.173 nan 8.250 nan 0.000 0.432 69 S N 2.005 117.419 115.700 -0.475 0.000 2.652 69 S HA 0.681 5.151 4.470 0.000 0.000 0.270 69 S C -0.843 173.359 174.600 -0.664 0.000 1.243 69 S CA -0.312 57.705 58.200 -0.305 0.000 0.999 69 S CB 0.403 63.524 63.200 -0.132 0.000 0.973 69 S HN 0.346 nan 8.310 nan 0.000 0.544 70 F N -0.393 119.621 119.950 0.107 0.000 2.645 70 F HA 0.300 4.827 4.527 0.000 0.000 0.310 70 F C 1.237 177.196 175.800 0.265 0.000 1.102 70 F CA -0.810 57.281 58.000 0.152 0.000 0.952 70 F CB 1.473 40.559 39.000 0.144 0.000 1.326 70 F HN 0.581 nan 8.300 nan 0.000 0.456 71 S N 0.219 116.166 115.700 0.411 0.000 2.414 71 S HA 0.201 4.671 4.470 0.000 0.000 0.227 71 S C 0.585 175.340 174.600 0.259 0.000 1.022 71 S CA 0.359 58.737 58.200 0.297 0.000 0.958 71 S CB -0.041 63.263 63.200 0.174 0.000 0.797 71 S HN 0.591 nan 8.310 nan 0.000 0.493 72 R N 0.956 121.435 120.500 -0.034 0.000 2.637 72 R HA 0.478 4.818 4.340 0.000 0.000 0.291 72 R C 1.080 176.879 176.300 -0.834 0.000 0.963 72 R CA 0.218 56.012 56.100 -0.511 0.000 0.901 72 R CB 1.638 31.462 30.300 -0.792 0.000 1.160 72 R HN 0.346 nan 8.270 nan 0.000 0.457 73 S N 0.794 115.718 115.700 -1.293 0.000 2.382 73 S HA -0.199 4.271 4.470 0.000 0.000 0.228 73 S C 1.302 175.645 174.600 -0.428 0.000 1.027 73 S CA 1.587 59.177 58.200 -1.016 0.000 0.991 73 S CB -0.243 62.553 63.200 -0.674 0.000 0.823 73 S HN 0.783 nan 8.310 nan 0.000 0.469 74 D N 1.364 121.553 120.400 -0.351 0.000 2.117 74 D HA -0.179 4.461 4.640 0.000 0.000 0.198 74 D C 1.706 177.926 176.300 -0.133 0.000 0.982 74 D CA 1.455 55.337 54.000 -0.196 0.000 0.828 74 D CB -1.199 39.508 40.800 -0.155 0.000 0.967 74 D HN 0.632 nan 8.370 nan 0.000 0.464 75 H N -0.100 118.814 119.070 -0.260 0.000 2.289 75 H HA -0.132 4.424 4.556 0.000 0.000 0.294 75 H C 2.247 177.208 175.328 -0.613 0.000 1.095 75 H CA 1.193 57.053 56.048 -0.313 0.000 1.256 75 H CB -0.018 29.642 29.762 -0.169 0.000 1.359 75 H HN 0.082 nan 8.280 nan 0.000 0.487 76 L N 1.140 122.064 121.223 -0.499 0.000 1.989 76 L HA -0.231 4.109 4.340 0.000 0.000 0.211 76 L C 2.489 179.210 176.870 -0.250 0.000 1.071 76 L CA 2.104 56.608 54.840 -0.561 0.000 0.749 76 L CB -0.719 41.295 42.059 -0.075 0.000 0.890 76 L HN 0.228 nan 8.230 nan 0.000 0.431 77 S N -0.356 115.250 115.700 -0.157 0.000 2.365 77 S HA -0.323 4.147 4.470 0.000 0.000 0.225 77 S C 2.122 176.653 174.600 -0.114 0.000 1.039 77 S CA 1.576 59.719 58.200 -0.094 0.000 1.033 77 S CB -0.853 62.298 63.200 -0.082 0.000 0.887 77 S HN 0.556 nan 8.310 nan 0.000 0.447 78 R N 0.749 121.166 120.500 -0.137 0.000 2.083 78 R HA -0.222 4.118 4.340 0.000 0.000 0.237 78 R C 2.469 178.665 176.300 -0.173 0.000 1.137 78 R CA 1.912 57.934 56.100 -0.130 0.000 0.951 78 R CB -0.539 29.696 30.300 -0.109 0.000 0.851 78 R HN 0.707 nan 8.270 nan 0.000 0.434 79 H N 0.306 119.169 119.070 -0.345 0.000 2.290 79 H HA -0.121 4.435 4.556 0.000 0.000 0.298 79 H C 1.863 177.016 175.328 -0.291 0.000 1.087 79 H CA 2.382 58.221 56.048 -0.349 0.000 1.291 79 H CB -0.125 29.268 29.762 -0.613 0.000 1.369 79 H HN 0.327 nan 8.280 nan 0.000 0.492 80 Q N -0.165 119.444 119.800 -0.317 0.000 2.364 80 Q HA -0.138 4.202 4.340 0.000 0.000 0.209 80 Q C 2.338 178.187 176.000 -0.252 0.000 0.977 80 Q CA 0.973 56.619 55.803 -0.260 0.000 0.885 80 Q CB -0.071 28.706 28.738 0.065 0.000 0.941 80 Q HN 0.439 nan 8.270 nan 0.000 0.464 81 R N 0.140 120.505 120.500 -0.225 0.000 2.193 81 R HA -0.121 4.219 4.340 0.000 0.000 0.229 81 R C 1.827 178.011 176.300 -0.193 0.000 1.110 81 R CA 1.405 57.413 56.100 -0.154 0.000 0.988 81 R CB 0.002 30.224 30.300 -0.129 0.000 0.871 81 R HN 0.184 nan 8.270 nan 0.000 0.458 82 T N -0.050 114.291 114.554 -0.355 0.000 2.614 82 T HA -0.139 4.211 4.350 0.000 0.000 0.263 82 T C 1.373 175.923 174.700 -0.250 0.000 1.055 82 T CA 1.479 63.360 62.100 -0.366 0.000 1.162 82 T CB -0.335 68.168 68.868 -0.607 0.000 0.863 82 T HN 0.395 nan 8.240 nan 0.000 0.414 83 H N 1.446 120.421 119.070 -0.159 0.000 2.319 83 H HA 0.069 4.625 4.556 0.000 0.000 0.299 83 H C 2.004 177.300 175.328 -0.054 0.000 1.092 83 H CA 1.394 57.393 56.048 -0.081 0.000 1.302 83 H CB -1.054 28.674 29.762 -0.057 0.000 1.373 83 H HN 0.546 nan 8.280 nan 0.000 0.497 84 Q N 0.000 119.833 119.800 0.055 0.000 2.315 84 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 84 Q CA 0.000 55.817 55.803 0.023 0.000 1.022 84 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 84 Q HN 0.000 nan 8.270 nan 0.000 0.481