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_C DATA FIRST_RESID 2 DATA SEQUENCE EKPYKCPECG KSFSQSSNLQ KHQRTHTGEK PYKCPECGKS FSQSSDLQKH DATA SEQUENCE QRTHTGEKPY KCPECGKSFS RSDHLSRHQR THQ 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.638 176.600 0.064 0.000 1.382 2 E CA 0.000 56.417 56.400 0.028 0.000 0.976 2 E CB 0.000 29.707 29.700 0.011 0.000 0.812 3 K N 4.767 125.189 120.400 0.036 0.000 3.095 3 K HA 0.225 4.546 4.320 0.001 0.000 0.220 3 K C -1.844 174.757 176.600 0.000 0.000 1.216 3 K CA -1.399 54.939 56.287 0.085 0.000 1.167 3 K CB 0.795 33.315 32.500 0.034 0.000 1.199 3 K HN 0.301 nan 8.250 nan 0.000 0.458 4 P HA -0.096 nan 4.420 nan 0.000 0.258 4 P C -0.984 176.070 177.300 -0.410 0.000 1.319 4 P CA 0.299 63.196 63.100 -0.337 0.000 0.785 4 P CB -0.177 31.242 31.700 -0.468 0.000 1.252 5 Y N 0.374 120.719 120.300 0.075 0.000 2.328 5 Y HA 0.525 5.075 4.550 0.001 0.000 0.333 5 Y C 0.654 176.645 175.900 0.152 0.000 0.958 5 Y CA -0.982 57.190 58.100 0.121 0.000 1.167 5 Y CB 1.931 40.487 38.460 0.160 0.000 1.151 5 Y HN -0.230 nan 8.280 nan 0.000 0.470 6 K N 2.666 123.215 120.400 0.249 0.000 2.471 6 K HA 0.545 4.865 4.320 0.001 0.000 0.252 6 K C -1.143 175.574 176.600 0.196 0.000 0.938 6 K CA -0.643 55.746 56.287 0.171 0.000 0.796 6 K CB 1.359 33.901 32.500 0.069 0.000 1.161 6 K HN 0.836 nan 8.250 nan 0.000 0.425 7 C N 7.240 126.681 119.300 0.234 0.000 2.651 7 C HA 0.221 4.682 4.460 0.001 0.000 0.410 7 C C -0.805 174.268 174.990 0.138 0.000 1.372 7 C CA -1.592 57.575 59.018 0.248 0.000 1.707 7 C CB 0.055 28.020 27.740 0.375 0.000 2.501 7 C HN 0.764 nan 8.230 nan 0.000 0.598 8 P HA -0.064 nan 4.420 nan 0.000 0.230 8 P C 0.969 178.266 177.300 -0.005 0.000 1.158 8 P CA 1.368 64.493 63.100 0.042 0.000 0.769 8 P CB 0.207 31.928 31.700 0.035 0.000 0.807 9 E N -0.532 119.644 120.200 -0.040 0.000 2.201 9 E HA 0.001 4.351 4.350 0.001 0.000 0.193 9 E C 1.770 178.294 176.600 -0.128 0.000 0.957 9 E CA 1.169 57.445 56.400 -0.206 0.000 0.858 9 E CB 0.033 29.354 29.700 -0.632 0.000 0.816 9 E HN 0.393 nan 8.360 nan 0.000 0.475 10 C N -2.973 116.357 119.300 0.050 0.000 3.882 10 C HA 0.659 5.119 4.460 0.001 0.000 0.340 10 C C 1.596 176.646 174.990 0.100 0.000 1.563 10 C CA 0.427 59.525 59.018 0.135 0.000 1.870 10 C CB 0.538 28.479 27.740 0.335 0.000 2.795 10 C HN 0.408 nan 8.230 nan 0.000 0.692 11 G N 1.490 110.339 108.800 0.082 0.000 2.195 11 G HA2 -0.211 3.750 3.960 0.001 0.000 0.246 11 G HA3 -0.211 3.750 3.960 0.001 0.000 0.246 11 G C 0.014 174.903 174.900 -0.019 0.000 0.984 11 G CA 0.297 45.416 45.100 0.031 0.000 0.633 11 G HN 0.702 nan 8.290 nan 0.000 0.525 12 K N 0.913 121.286 120.400 -0.046 0.000 2.414 12 K HA 0.437 4.758 4.320 0.001 0.000 0.272 12 K C 0.215 176.567 176.600 -0.413 0.000 0.993 12 K CA 0.447 56.566 56.287 -0.280 0.000 0.964 12 K CB 0.636 32.867 32.500 -0.449 0.000 0.925 12 K HN 0.142 nan 8.250 nan 0.000 0.487 13 S N 1.637 116.989 115.700 -0.581 0.000 2.509 13 S HA 0.617 5.087 4.470 0.001 0.000 0.297 13 S C -1.160 172.963 174.600 -0.796 0.000 1.118 13 S CA -0.707 57.229 58.200 -0.440 0.000 1.074 13 S CB 0.387 63.468 63.200 -0.199 0.000 1.038 13 S HN 0.329 nan 8.310 nan 0.000 0.498 14 F N 0.508 120.491 119.950 0.054 0.000 2.603 14 F HA 0.365 4.892 4.527 0.001 0.000 0.317 14 F C 1.415 177.313 175.800 0.162 0.000 1.066 14 F CA -0.824 57.212 58.000 0.060 0.000 0.941 14 F CB 1.774 40.781 39.000 0.012 0.000 1.291 14 F HN 0.601 nan 8.300 nan 0.000 0.472 15 S N -0.325 115.547 115.700 0.287 0.000 2.404 15 S HA 0.113 4.583 4.470 0.001 0.000 0.223 15 S C 0.339 175.073 174.600 0.223 0.000 1.040 15 S CA 0.149 58.499 58.200 0.249 0.000 0.957 15 S CB -0.201 63.083 63.200 0.140 0.000 0.826 15 S HN 0.676 nan 8.310 nan 0.000 0.491 16 Q N 1.040 120.883 119.800 0.072 0.000 2.256 16 Q HA 0.472 4.812 4.340 0.001 0.000 0.257 16 Q C 0.747 176.498 176.000 -0.414 0.000 0.936 16 Q CA -0.228 55.503 55.803 -0.120 0.000 0.903 16 Q CB 1.738 30.444 28.738 -0.054 0.000 1.263 16 Q HN 0.341 nan 8.270 nan 0.000 0.440 17 S N 1.470 116.707 115.700 -0.772 0.000 2.382 17 S HA -0.149 4.322 4.470 0.001 0.000 0.228 17 S C 1.389 175.763 174.600 -0.378 0.000 1.027 17 S CA 1.986 59.673 58.200 -0.854 0.000 0.991 17 S CB 0.072 62.877 63.200 -0.659 0.000 0.823 17 S HN 0.652 nan 8.310 nan 0.000 0.469 18 S N 1.925 117.478 115.700 -0.245 0.000 2.447 18 S HA 0.026 4.497 4.470 0.001 0.000 0.233 18 S C 1.615 176.117 174.600 -0.163 0.000 1.006 18 S CA 0.881 58.991 58.200 -0.150 0.000 0.957 18 S CB -0.444 62.700 63.200 -0.093 0.000 0.773 18 S HN 0.578 nan 8.310 nan 0.000 0.507 19 N N 1.269 119.847 118.700 -0.203 0.000 2.354 19 N HA 0.072 4.813 4.740 0.001 0.000 0.179 19 N C 1.510 176.684 175.510 -0.558 0.000 1.021 19 N CA 0.374 53.281 53.050 -0.238 0.000 0.887 19 N CB -0.351 38.079 38.487 -0.096 0.000 0.974 19 N HN 0.305 nan 8.380 nan 0.000 0.437 20 L N 1.219 122.095 121.223 -0.579 0.000 2.095 20 L HA 0.043 4.383 4.340 0.001 0.000 0.204 20 L C 1.894 178.572 176.870 -0.319 0.000 1.080 20 L CA 1.485 55.902 54.840 -0.706 0.000 0.759 20 L CB -0.707 41.196 42.059 -0.260 0.000 0.914 20 L HN 0.038 nan 8.230 nan 0.000 0.439 21 Q N 0.345 120.018 119.800 -0.211 0.000 2.077 21 Q HA -0.264 4.077 4.340 0.001 0.000 0.206 21 Q C 2.007 177.954 176.000 -0.089 0.000 0.989 21 Q CA 2.492 58.231 55.803 -0.107 0.000 0.853 21 Q CB -0.261 28.429 28.738 -0.080 0.000 0.907 21 Q HN 0.689 nan 8.270 nan 0.000 0.418 22 K N -0.680 119.656 120.400 -0.105 0.000 2.288 22 K HA -0.178 4.142 4.320 0.001 0.000 0.201 22 K C 1.732 178.268 176.600 -0.107 0.000 1.048 22 K CA 1.549 57.797 56.287 -0.066 0.000 0.956 22 K CB -0.259 32.222 32.500 -0.032 0.000 0.746 22 K HN 0.252 nan 8.250 nan 0.000 0.461 23 H N 1.837 120.760 119.070 -0.244 0.000 2.326 23 H HA -0.027 4.529 4.556 0.001 0.000 0.301 23 H C 1.726 176.985 175.328 -0.115 0.000 1.081 23 H CA 2.058 57.971 56.048 -0.224 0.000 1.334 23 H CB -0.001 29.477 29.762 -0.473 0.000 1.385 23 H HN 0.300 nan 8.280 nan 0.000 0.504 24 Q N 0.099 119.857 119.800 -0.070 0.000 2.443 24 Q HA -0.107 4.233 4.340 0.001 0.000 0.213 24 Q C 1.857 177.829 176.000 -0.045 0.000 0.982 24 Q CA 0.891 56.722 55.803 0.046 0.000 0.894 24 Q CB 0.032 28.838 28.738 0.113 0.000 0.947 24 Q HN 0.553 nan 8.270 nan 0.000 0.480 25 R N 0.092 120.519 120.500 -0.120 0.000 2.275 25 R HA -0.026 4.314 4.340 0.001 0.000 0.199 25 R C 2.196 178.408 176.300 -0.147 0.000 0.989 25 R CA 1.359 57.404 56.100 -0.091 0.000 1.016 25 R CB -0.071 30.193 30.300 -0.060 0.000 0.918 25 R HN 0.329 nan 8.270 nan 0.000 0.473 26 T N -2.063 112.307 114.554 -0.307 0.000 3.055 26 T HA -0.049 4.301 4.350 0.001 0.000 0.265 26 T C 1.458 175.958 174.700 -0.335 0.000 1.111 26 T CA 0.806 62.692 62.100 -0.357 0.000 1.118 26 T CB -0.082 68.484 68.868 -0.502 0.000 0.909 26 T HN 0.251 nan 8.240 nan 0.000 0.501 27 H N 1.491 120.488 119.070 -0.122 0.000 2.418 27 H HA 0.133 4.689 4.556 0.001 0.000 0.300 27 H C 2.836 178.136 175.328 -0.046 0.000 1.041 27 H CA 1.898 57.907 56.048 -0.065 0.000 1.364 27 H CB -0.456 29.280 29.762 -0.044 0.000 1.439 27 H HN 0.622 nan 8.280 nan 0.000 0.540 28 T N -2.290 112.314 114.554 0.083 0.000 3.023 28 T HA 0.134 4.485 4.350 0.001 0.000 0.266 28 T C 1.804 176.501 174.700 -0.005 0.000 1.093 28 T CA 1.023 63.141 62.100 0.031 0.000 1.129 28 T CB -0.169 68.707 68.868 0.015 0.000 0.899 28 T HN 0.513 nan 8.240 nan 0.000 0.491 29 G N 1.313 110.096 108.800 -0.027 0.000 2.159 29 G HA2 -0.274 3.687 3.960 0.001 0.000 0.256 29 G HA3 -0.274 3.687 3.960 0.001 0.000 0.256 29 G C -0.175 174.694 174.900 -0.052 0.000 0.977 29 G CA 0.231 45.303 45.100 -0.046 0.000 0.652 29 G HN 0.826 nan 8.290 nan 0.000 0.531 30 E N 0.840 121.012 120.200 -0.046 0.000 2.351 30 E HA 0.347 4.697 4.350 0.001 0.000 0.266 30 E C -0.013 176.554 176.600 -0.056 0.000 1.031 30 E CA 0.087 56.455 56.400 -0.054 0.000 0.911 30 E CB 0.134 29.803 29.700 -0.051 0.000 0.986 30 E HN 0.366 nan 8.360 nan 0.000 0.446 31 K N 6.686 127.046 120.400 -0.067 0.000 2.592 31 K HA 0.217 4.537 4.320 0.001 0.000 0.212 31 K C -1.986 174.561 176.600 -0.089 0.000 1.013 31 K CA -1.469 54.789 56.287 -0.048 0.000 1.034 31 K CB 1.759 34.211 32.500 -0.081 0.000 1.292 31 K HN 0.390 nan 8.250 nan 0.000 0.521 32 P HA -0.105 nan 4.420 nan 0.000 0.231 32 P C -0.460 176.605 177.300 -0.392 0.000 1.168 32 P CA 0.564 63.442 63.100 -0.370 0.000 0.779 32 P CB 0.180 31.530 31.700 -0.583 0.000 0.844 33 Y N 1.229 121.566 120.300 0.063 0.000 2.454 33 Y HA 0.404 4.955 4.550 0.001 0.000 0.345 33 Y C 1.008 176.992 175.900 0.140 0.000 0.970 33 Y CA -0.666 57.489 58.100 0.092 0.000 1.204 33 Y CB 0.682 39.202 38.460 0.100 0.000 1.122 33 Y HN -0.218 nan 8.280 nan 0.000 0.514 34 K N 2.988 123.507 120.400 0.199 0.000 2.221 34 K HA 0.483 4.803 4.320 0.001 0.000 0.258 34 K C -0.704 176.008 176.600 0.187 0.000 0.944 34 K CA -0.785 55.605 56.287 0.173 0.000 0.823 34 K CB 1.142 33.690 32.500 0.080 0.000 1.113 34 K HN 0.834 nan 8.250 nan 0.000 0.431 35 C N 6.809 126.248 119.300 0.231 0.000 2.633 35 C HA 0.189 4.649 4.460 0.001 0.000 0.415 35 C C -0.814 174.264 174.990 0.147 0.000 1.393 35 C CA -1.636 57.531 59.018 0.249 0.000 1.700 35 C CB 0.054 28.040 27.740 0.411 0.000 2.541 35 C HN 0.755 nan 8.230 nan 0.000 0.603 36 P HA -0.091 nan 4.420 nan 0.000 0.229 36 P C 0.909 178.214 177.300 0.008 0.000 1.160 36 P CA 1.317 64.445 63.100 0.047 0.000 0.777 36 P CB 0.216 31.937 31.700 0.034 0.000 0.814 37 E N 0.186 120.370 120.200 -0.026 0.000 2.079 37 E HA -0.074 4.276 4.350 0.001 0.000 0.191 37 E C 1.758 178.315 176.600 -0.072 0.000 0.961 37 E CA 1.146 57.461 56.400 -0.143 0.000 0.823 37 E CB -0.160 29.260 29.700 -0.467 0.000 0.789 37 E HN 0.267 nan 8.360 nan 0.000 0.459 38 C N -1.571 117.762 119.300 0.055 0.000 3.070 38 C HA 0.676 5.137 4.460 0.001 0.000 0.280 38 C C 1.739 176.797 174.990 0.113 0.000 1.264 38 C CA 0.218 59.315 59.018 0.131 0.000 1.690 38 C CB -0.119 27.796 27.740 0.292 0.000 2.049 38 C HN 0.618 nan 8.230 nan 0.000 0.636 39 G N 1.101 109.969 108.800 0.113 0.000 2.176 39 G HA2 -0.221 3.740 3.960 0.001 0.000 0.253 39 G HA3 -0.221 3.740 3.960 0.001 0.000 0.253 39 G C -0.032 174.896 174.900 0.047 0.000 0.979 39 G CA 0.209 45.351 45.100 0.070 0.000 0.641 39 G HN 0.694 nan 8.290 nan 0.000 0.530 40 K N 1.242 121.675 120.400 0.055 0.000 2.412 40 K HA 0.445 4.766 4.320 0.001 0.000 0.281 40 K C 0.181 176.730 176.600 -0.084 0.000 1.027 40 K CA 0.219 56.458 56.287 -0.081 0.000 0.989 40 K CB 0.811 33.212 32.500 -0.165 0.000 0.935 40 K HN 0.162 nan 8.250 nan 0.000 0.475 41 S N 2.189 117.749 115.700 -0.233 0.000 2.565 41 S HA 0.581 5.051 4.470 0.001 0.000 0.290 41 S C -0.843 173.456 174.600 -0.502 0.000 1.150 41 S CA -0.661 57.446 58.200 -0.155 0.000 1.058 41 S CB 0.423 63.567 63.200 -0.094 0.000 1.032 41 S HN 0.297 nan 8.310 nan 0.000 0.510 42 F N 0.367 120.335 119.950 0.030 0.000 2.588 42 F HA 0.331 4.858 4.527 0.000 0.000 0.314 42 F C 1.445 177.328 175.800 0.139 0.000 1.069 42 F CA -0.808 57.224 58.000 0.054 0.000 0.931 42 F CB 1.780 40.810 39.000 0.050 0.000 1.260 42 F HN 0.602 nan 8.300 nan 0.000 0.465 43 S N -0.466 115.377 115.700 0.238 0.000 2.446 43 S HA 0.060 4.530 4.470 0.001 0.000 0.225 43 S C 0.266 175.064 174.600 0.330 0.000 1.016 43 S CA 0.265 58.590 58.200 0.210 0.000 0.943 43 S CB -0.217 63.029 63.200 0.077 0.000 0.786 43 S HN 0.651 nan 8.310 nan 0.000 0.508 44 Q N 1.405 121.345 119.800 0.233 0.000 2.322 44 Q HA 0.420 4.760 4.340 0.001 0.000 0.265 44 Q C 0.563 176.418 176.000 -0.243 0.000 0.985 44 Q CA -0.141 55.676 55.803 0.023 0.000 0.849 44 Q CB 1.848 30.584 28.738 -0.003 0.000 1.274 44 Q HN 0.463 nan 8.270 nan 0.000 0.449 45 S N 0.457 115.670 115.700 -0.812 0.000 2.442 45 S HA -0.174 4.297 4.470 0.001 0.000 0.236 45 S C 1.546 175.917 174.600 -0.382 0.000 1.007 45 S CA 1.536 59.195 58.200 -0.902 0.000 0.965 45 S CB -0.147 62.407 63.200 -1.077 0.000 0.773 45 S HN 0.619 nan 8.310 nan 0.000 0.504 46 S N 1.383 116.923 115.700 -0.266 0.000 2.489 46 S HA 0.054 4.524 4.470 0.001 0.000 0.228 46 S C 1.000 175.494 174.600 -0.176 0.000 0.995 46 S CA 0.534 58.627 58.200 -0.178 0.000 0.934 46 S CB -0.261 62.862 63.200 -0.128 0.000 0.771 46 S HN 0.411 nan 8.310 nan 0.000 0.522 47 D N 1.376 121.663 120.400 -0.188 0.000 2.249 47 D HA 0.117 4.757 4.640 0.001 0.000 0.205 47 D C 1.691 177.631 176.300 -0.599 0.000 0.962 47 D CA 0.267 54.117 54.000 -0.249 0.000 0.860 47 D CB -0.230 40.546 40.800 -0.040 0.000 0.955 47 D HN 0.335 nan 8.370 nan 0.000 0.505 48 L N 0.720 121.648 121.223 -0.493 0.000 2.131 48 L HA -0.079 4.262 4.340 0.001 0.000 0.206 48 L C 1.914 178.644 176.870 -0.233 0.000 1.087 48 L CA 1.360 55.917 54.840 -0.473 0.000 0.767 48 L CB -0.198 41.803 42.059 -0.097 0.000 0.917 48 L HN -0.187 nan 8.230 nan 0.000 0.441 49 Q N 0.312 120.000 119.800 -0.186 0.000 2.050 49 Q HA -0.217 4.124 4.340 0.001 0.000 0.202 49 Q C 2.226 178.149 176.000 -0.128 0.000 0.980 49 Q CA 1.753 57.484 55.803 -0.120 0.000 0.840 49 Q CB -0.379 28.297 28.738 -0.103 0.000 0.898 49 Q HN 0.556 nan 8.270 nan 0.000 0.424 50 K N -0.209 120.095 120.400 -0.161 0.000 2.063 50 K HA -0.221 4.100 4.320 0.001 0.000 0.208 50 K C 2.112 178.615 176.600 -0.161 0.000 1.048 50 K CA 1.550 57.750 56.287 -0.145 0.000 0.928 50 K CB -0.344 32.066 32.500 -0.151 0.000 0.713 50 K HN 0.282 nan 8.250 nan 0.000 0.442 51 H N 1.457 120.338 119.070 -0.315 0.000 2.319 51 H HA -0.103 4.454 4.556 0.001 0.000 0.299 51 H C 1.816 177.040 175.328 -0.174 0.000 1.092 51 H CA 1.938 57.812 56.048 -0.289 0.000 1.302 51 H CB 0.006 29.432 29.762 -0.561 0.000 1.373 51 H HN 0.201 nan 8.280 nan 0.000 0.497 52 Q N -0.113 119.541 119.800 -0.244 0.000 2.364 52 Q HA -0.111 4.229 4.340 0.001 0.000 0.209 52 Q C 2.191 178.117 176.000 -0.123 0.000 0.977 52 Q CA 0.856 56.591 55.803 -0.114 0.000 0.885 52 Q CB -0.022 28.740 28.738 0.040 0.000 0.941 52 Q HN 0.448 nan 8.270 nan 0.000 0.464 53 R N 0.377 120.789 120.500 -0.146 0.000 2.285 53 R HA -0.069 4.271 4.340 0.001 0.000 0.213 53 R C 2.026 178.250 176.300 -0.127 0.000 1.068 53 R CA 1.418 57.462 56.100 -0.094 0.000 1.004 53 R CB 0.027 30.291 30.300 -0.062 0.000 0.873 53 R HN 0.339 nan 8.270 nan 0.000 0.467 54 T N -3.017 111.373 114.554 -0.274 0.000 3.113 54 T HA -0.003 4.347 4.350 0.001 0.000 0.256 54 T C 1.299 175.826 174.700 -0.290 0.000 1.131 54 T CA 0.600 62.519 62.100 -0.302 0.000 1.074 54 T CB 0.014 68.630 68.868 -0.420 0.000 0.944 54 T HN 0.225 nan 8.240 nan 0.000 0.516 55 H N 1.229 120.225 119.070 -0.123 0.000 2.506 55 H HA 0.177 4.733 4.556 0.000 0.000 0.289 55 H C 2.768 178.067 175.328 -0.049 0.000 1.009 55 H CA 1.763 57.765 56.048 -0.077 0.000 1.303 55 H CB -0.180 29.533 29.762 -0.081 0.000 1.453 55 H HN 0.613 nan 8.280 nan 0.000 0.526 56 T N -2.322 112.275 114.554 0.073 0.000 3.014 56 T HA 0.131 4.481 4.350 0.001 0.000 0.263 56 T C 1.817 176.521 174.700 0.006 0.000 1.078 56 T CA 1.199 63.317 62.100 0.029 0.000 1.135 56 T CB -0.102 68.774 68.868 0.013 0.000 0.895 56 T HN 0.481 nan 8.240 nan 0.000 0.480 57 G N 1.237 110.034 108.800 -0.006 0.000 2.176 57 G HA2 -0.264 3.696 3.960 0.001 0.000 0.253 57 G HA3 -0.264 3.696 3.960 0.001 0.000 0.253 57 G C -0.149 174.741 174.900 -0.017 0.000 0.979 57 G CA 0.224 45.316 45.100 -0.013 0.000 0.641 57 G HN 0.851 nan 8.290 nan 0.000 0.530 58 E N 1.184 121.374 120.200 -0.017 0.000 2.220 58 E HA 0.322 4.672 4.350 0.001 0.000 0.272 58 E C 0.061 176.657 176.600 -0.006 0.000 1.099 58 E CA -0.083 56.303 56.400 -0.022 0.000 0.907 58 E CB 0.067 29.751 29.700 -0.026 0.000 1.022 58 E HN 0.356 nan 8.360 nan 0.000 0.428 59 K N 5.995 126.387 120.400 -0.013 0.000 2.606 59 K HA 0.218 4.539 4.320 0.001 0.000 0.196 59 K C -2.196 174.381 176.600 -0.039 0.000 1.048 59 K CA -1.652 54.652 56.287 0.029 0.000 1.017 59 K CB 1.475 33.981 32.500 0.011 0.000 1.413 59 K HN 0.351 nan 8.250 nan 0.000 0.568 60 P HA -0.154 nan 4.420 nan 0.000 0.221 60 P C -0.503 176.474 177.300 -0.538 0.000 1.145 60 P CA 1.117 63.934 63.100 -0.472 0.000 0.795 60 P CB 0.011 31.219 31.700 -0.819 0.000 0.775 61 Y N -0.478 119.862 120.300 0.066 0.000 2.330 61 Y HA 0.499 5.049 4.550 0.000 0.000 0.336 61 Y C 0.904 176.888 175.900 0.139 0.000 1.036 61 Y CA -0.791 57.369 58.100 0.100 0.000 1.125 61 Y CB 1.218 39.749 38.460 0.119 0.000 1.194 61 Y HN -0.338 nan 8.280 nan 0.000 0.469 62 K N 2.029 122.574 120.400 0.242 0.000 2.371 62 K HA 0.556 4.876 4.320 0.001 0.000 0.251 62 K C -1.391 175.327 176.600 0.196 0.000 0.934 62 K CA -0.807 55.586 56.287 0.177 0.000 0.798 62 K CB 1.806 34.353 32.500 0.079 0.000 1.204 62 K HN 0.878 nan 8.250 nan 0.000 0.427 63 C N 5.710 125.129 119.300 0.199 0.000 2.415 63 C HA 0.386 4.846 4.460 0.001 0.000 0.369 63 C C -1.015 174.070 174.990 0.159 0.000 1.279 63 C CA -1.996 57.159 59.018 0.228 0.000 1.886 63 C CB 0.221 28.150 27.740 0.315 0.000 2.468 63 C HN 0.683 nan 8.230 nan 0.000 0.553 64 P HA -0.058 nan 4.420 nan 0.000 0.231 64 P C 1.025 178.355 177.300 0.049 0.000 1.168 64 P CA 1.215 64.363 63.100 0.081 0.000 0.779 64 P CB 0.186 31.928 31.700 0.070 0.000 0.844 65 E N -0.229 120.002 120.200 0.052 0.000 2.122 65 E HA -0.057 4.293 4.350 0.001 0.000 0.190 65 E C 1.180 177.735 176.600 -0.076 0.000 0.977 65 E CA 1.344 57.691 56.400 -0.088 0.000 0.820 65 E CB 0.212 29.699 29.700 -0.355 0.000 0.770 65 E HN 0.316 nan 8.360 nan 0.000 0.462 66 C N -3.015 116.316 119.300 0.052 0.000 3.642 66 C HA 0.627 5.087 4.460 0.001 0.000 0.305 66 C C 1.526 176.557 174.990 0.068 0.000 1.492 66 C CA 0.097 59.159 59.018 0.074 0.000 1.809 66 C CB 0.046 27.887 27.740 0.168 0.000 2.639 66 C HN 0.444 nan 8.230 nan 0.000 0.672 67 G N 1.713 110.554 108.800 0.068 0.000 2.189 67 G HA2 -0.315 3.646 3.960 0.001 0.000 0.267 67 G HA3 -0.315 3.646 3.960 0.001 0.000 0.267 67 G C 0.188 175.081 174.900 -0.011 0.000 0.975 67 G CA 0.710 45.828 45.100 0.030 0.000 0.644 67 G HN 0.889 nan 8.290 nan 0.000 0.537 68 K N 0.984 121.365 120.400 -0.031 0.000 2.436 68 K HA 0.410 4.731 4.320 0.001 0.000 0.275 68 K C 0.132 176.555 176.600 -0.296 0.000 0.999 68 K CA 0.490 56.651 56.287 -0.210 0.000 0.980 68 K CB 0.113 32.431 32.500 -0.303 0.000 0.919 68 K HN 0.218 nan 8.250 nan 0.000 0.484 69 S N 2.168 117.601 115.700 -0.446 0.000 2.607 69 S HA 0.685 5.155 4.470 0.001 0.000 0.303 69 S C -1.137 173.062 174.600 -0.669 0.000 1.086 69 S CA -0.720 57.291 58.200 -0.317 0.000 0.995 69 S CB 0.751 63.876 63.200 -0.127 0.000 1.084 69 S HN 0.455 nan 8.310 nan 0.000 0.507 70 F N -0.106 119.888 119.950 0.074 0.000 2.643 70 F HA 0.368 4.896 4.527 0.001 0.000 0.314 70 F C 1.207 177.123 175.800 0.194 0.000 1.096 70 F CA -0.945 57.127 58.000 0.121 0.000 0.953 70 F CB 1.652 40.731 39.000 0.132 0.000 1.345 70 F HN 0.587 nan 8.300 nan 0.000 0.468 71 S N -0.443 115.468 115.700 0.352 0.000 2.524 71 S HA 0.328 4.799 4.470 0.001 0.000 0.216 71 S C 0.443 175.192 174.600 0.249 0.000 0.987 71 S CA -0.028 58.320 58.200 0.246 0.000 0.909 71 S CB -0.007 63.263 63.200 0.117 0.000 0.781 71 S HN 0.583 nan 8.310 nan 0.000 0.521 72 R N 0.840 121.403 120.500 0.106 0.000 2.686 72 R HA 0.441 4.782 4.340 0.001 0.000 0.283 72 R C 0.752 176.748 176.300 -0.507 0.000 0.978 72 R CA 0.158 56.117 56.100 -0.235 0.000 0.897 72 R CB 1.686 31.682 30.300 -0.506 0.000 1.192 72 R HN 0.263 nan 8.270 nan 0.000 0.457 73 S N 0.506 115.687 115.700 -0.864 0.000 2.402 73 S HA -0.181 4.289 4.470 0.001 0.000 0.229 73 S C 1.285 175.633 174.600 -0.421 0.000 1.021 73 S CA 1.450 59.139 58.200 -0.851 0.000 0.974 73 S CB -0.184 62.557 63.200 -0.764 0.000 0.800 73 S HN 0.794 nan 8.310 nan 0.000 0.484 74 D N 1.012 121.218 120.400 -0.322 0.000 2.264 74 D HA -0.166 4.475 4.640 0.001 0.000 0.208 74 D C 1.541 177.772 176.300 -0.116 0.000 0.966 74 D CA 1.142 55.027 54.000 -0.191 0.000 0.864 74 D CB -0.891 39.823 40.800 -0.143 0.000 0.933 74 D HN 0.669 nan 8.370 nan 0.000 0.499 75 H N -0.633 118.256 119.070 -0.301 0.000 2.372 75 H HA 0.026 4.583 4.556 0.001 0.000 0.301 75 H C 2.048 176.873 175.328 -0.839 0.000 1.065 75 H CA 0.408 56.207 56.048 -0.415 0.000 1.364 75 H CB 0.272 29.890 29.762 -0.239 0.000 1.406 75 H HN 0.021 nan 8.280 nan 0.000 0.521 76 L N 1.346 122.170 121.223 -0.664 0.000 1.970 76 L HA -0.229 4.112 4.340 0.001 0.000 0.212 76 L C 2.575 179.245 176.870 -0.333 0.000 1.071 76 L CA 2.226 56.673 54.840 -0.656 0.000 0.751 76 L CB -1.027 40.877 42.059 -0.258 0.000 0.889 76 L HN 0.256 nan 8.230 nan 0.000 0.432 77 S N -0.586 114.983 115.700 -0.219 0.000 2.359 77 S HA -0.297 4.173 4.470 0.001 0.000 0.224 77 S C 2.227 176.759 174.600 -0.114 0.000 1.035 77 S CA 1.329 59.455 58.200 -0.124 0.000 1.018 77 S CB -0.836 62.299 63.200 -0.109 0.000 0.876 77 S HN 0.558 nan 8.310 nan 0.000 0.448 78 R N 0.498 120.918 120.500 -0.132 0.000 2.091 78 R HA -0.219 4.121 4.340 0.001 0.000 0.238 78 R C 2.495 178.718 176.300 -0.129 0.000 1.136 78 R CA 1.960 57.995 56.100 -0.108 0.000 0.959 78 R CB -0.560 29.690 30.300 -0.084 0.000 0.856 78 R HN 0.796 nan 8.270 nan 0.000 0.437 79 H N -0.144 118.758 119.070 -0.280 0.000 2.333 79 H HA -0.034 4.523 4.556 0.000 0.000 0.302 79 H C 2.080 177.260 175.328 -0.248 0.000 1.075 79 H CA 1.922 57.815 56.048 -0.258 0.000 1.348 79 H CB 0.056 29.617 29.762 -0.334 0.000 1.393 79 H HN 0.255 nan 8.280 nan 0.000 0.509 80 Q N 0.091 119.869 119.800 -0.036 0.000 2.096 80 Q HA -0.168 4.173 4.340 0.001 0.000 0.204 80 Q C 2.249 178.172 176.000 -0.128 0.000 0.982 80 Q CA 1.560 57.356 55.803 -0.012 0.000 0.850 80 Q CB -0.020 28.788 28.738 0.118 0.000 0.901 80 Q HN 0.373 nan 8.270 nan 0.000 0.422 81 R N -0.189 120.243 120.500 -0.115 0.000 2.397 81 R HA -0.085 4.255 4.340 0.001 0.000 0.213 81 R C 2.056 178.266 176.300 -0.151 0.000 1.102 81 R CA 1.077 57.119 56.100 -0.096 0.000 1.040 81 R CB -0.472 29.784 30.300 -0.074 0.000 0.844 81 R HN 0.176 nan 8.270 nan 0.000 0.478 82 T N -0.413 113.956 114.554 -0.307 0.000 2.770 82 T HA -0.105 4.245 4.350 0.001 0.000 0.263 82 T C 1.256 175.811 174.700 -0.241 0.000 1.039 82 T CA 1.064 62.955 62.100 -0.349 0.000 1.142 82 T CB -0.072 68.431 68.868 -0.607 0.000 0.868 82 T HN 0.355 nan 8.240 nan 0.000 0.435 83 H N 1.161 120.154 119.070 -0.129 0.000 2.546 83 H HA 0.208 4.764 4.556 0.000 0.000 0.277 83 H C 1.377 176.682 175.328 -0.040 0.000 1.004 83 H CA 0.354 56.362 56.048 -0.067 0.000 1.231 83 H CB -0.157 29.582 29.762 -0.037 0.000 1.382 83 H HN 0.549 nan 8.280 nan 0.000 0.580 84 Q N 0.000 119.830 119.800 0.050 0.000 2.315 84 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 84 Q CA 0.000 55.820 55.803 0.028 0.000 1.022 84 Q CB 0.000 28.741 28.738 0.006 0.000 1.108 84 Q HN 0.000 nan 8.270 nan 0.000 0.481