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 3nbt_1_F DATA FIRST_RESID 1 DATA SEQUENCE GDVEKGKKIF VQKCAQCHTV EKGGKHKTGP NLHGLFGRKT GQAPGFTYTD DATA SEQUENCE ANKNKGITWK EETLMEYLEN PKKYIPGTKM IFAGIKKKTE REDLIAYLKK DATA SEQUENCE ATNE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.952 3.960 -0.013 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 D N 0.544 120.945 120.400 0.002 0.000 2.365 2 D HA 0.320 4.953 4.640 -0.013 0.000 0.237 2 D C 1.694 177.992 176.300 -0.002 0.000 1.190 2 D CA -0.315 53.684 54.000 -0.001 0.000 0.867 2 D CB 1.580 42.382 40.800 0.003 0.000 1.050 2 D HN 0.035 nan 8.370 nan 0.000 0.491 3 V N 4.676 124.583 119.914 -0.012 0.000 2.255 3 V HA -0.233 3.879 4.120 -0.013 0.000 0.247 3 V C 2.293 178.381 176.094 -0.010 0.000 1.051 3 V CA 1.472 63.760 62.300 -0.020 0.000 1.018 3 V CB -0.280 31.523 31.823 -0.033 0.000 0.641 3 V HN 0.563 nan 8.190 nan 0.000 0.445 4 E N 0.271 120.467 120.200 -0.006 0.000 2.033 4 E HA -0.291 4.051 4.350 -0.013 0.000 0.199 4 E C 2.171 178.779 176.600 0.012 0.000 1.011 4 E CA 1.681 58.081 56.400 0.001 0.000 0.815 4 E CB -0.411 29.290 29.700 0.000 0.000 0.755 4 E HN 0.505 nan 8.360 nan 0.000 0.451 5 K N 0.255 120.662 120.400 0.012 0.000 2.044 5 K HA -0.132 4.180 4.320 -0.013 0.000 0.210 5 K C 2.128 178.747 176.600 0.031 0.000 1.049 5 K CA 1.663 57.962 56.287 0.019 0.000 0.927 5 K CB -0.695 31.813 32.500 0.014 0.000 0.713 5 K HN 0.225 nan 8.250 nan 0.000 0.443 6 G N 0.409 109.227 108.800 0.031 0.000 2.448 6 G HA2 -0.289 3.663 3.960 -0.013 0.000 0.219 6 G HA3 -0.289 3.663 3.960 -0.013 0.000 0.219 6 G C 1.422 176.371 174.900 0.083 0.000 1.127 6 G CA 0.965 46.095 45.100 0.051 0.000 0.766 6 G HN 0.338 nan 8.290 nan 0.000 0.552 7 K N 0.518 120.954 120.400 0.059 0.000 2.057 7 K HA -0.024 4.289 4.320 -0.013 0.000 0.206 7 K C 2.420 179.095 176.600 0.125 0.000 1.050 7 K CA 1.109 57.446 56.287 0.084 0.000 0.935 7 K CB -0.147 32.374 32.500 0.034 0.000 0.715 7 K HN 0.180 nan 8.250 nan 0.000 0.439 8 K N 0.428 120.875 120.400 0.079 0.000 2.097 8 K HA -0.122 4.190 4.320 -0.013 0.000 0.206 8 K C 2.067 178.710 176.600 0.071 0.000 1.049 8 K CA 1.542 57.868 56.287 0.066 0.000 0.933 8 K CB -0.134 32.389 32.500 0.040 0.000 0.717 8 K HN 0.208 nan 8.250 nan 0.000 0.442 9 I N 0.086 120.704 120.570 0.079 0.000 2.202 9 I HA -0.267 3.895 4.170 -0.013 0.000 0.242 9 I C 2.232 178.395 176.117 0.078 0.000 1.091 9 I CA 1.103 62.441 61.300 0.063 0.000 1.368 9 I CB -0.279 37.759 38.000 0.063 0.000 1.058 9 I HN 0.046 nan 8.210 nan 0.000 0.410 10 F N 1.404 121.357 119.950 0.005 0.000 2.095 10 F HA -0.238 4.282 4.527 -0.011 0.000 0.298 10 F C 2.410 178.222 175.800 0.019 0.000 1.104 10 F CA 1.719 59.726 58.000 0.011 0.000 1.232 10 F CB -0.356 38.650 39.000 0.010 0.000 0.987 10 F HN -0.237 nan 8.300 nan 0.000 0.475 11 V N 0.473 120.489 119.914 0.171 0.000 2.332 11 V HA -0.363 3.750 4.120 -0.013 0.000 0.248 11 V C 2.401 178.474 176.094 -0.035 0.000 1.055 11 V CA 2.424 64.771 62.300 0.078 0.000 1.038 11 V CB -0.861 31.027 31.823 0.107 0.000 0.651 11 V HN 0.522 nan 8.190 nan 0.000 0.450 12 Q N -0.292 119.492 119.800 -0.027 0.000 2.137 12 Q HA -0.146 4.187 4.340 -0.013 0.000 0.198 12 Q C 1.949 177.902 176.000 -0.078 0.000 0.960 12 Q CA 1.374 57.153 55.803 -0.040 0.000 0.847 12 Q CB 0.136 28.864 28.738 -0.017 0.000 0.915 12 Q HN 0.605 nan 8.270 nan 0.000 0.448 13 K N -1.693 118.638 120.400 -0.115 0.000 2.380 13 K HA 0.175 4.487 4.320 -0.013 0.000 0.198 13 K C 1.257 177.735 176.600 -0.205 0.000 1.070 13 K CA 0.172 56.382 56.287 -0.127 0.000 1.040 13 K CB 1.024 33.473 32.500 -0.085 0.000 0.903 13 K HN 0.214 nan 8.250 nan 0.000 0.549 14 C N -0.607 118.445 119.300 -0.413 0.000 2.878 14 C HA 0.314 4.766 4.460 -0.013 0.000 0.490 14 C C 2.550 177.174 174.990 -0.610 0.000 1.339 14 C CA -0.069 58.608 59.018 -0.569 0.000 2.353 14 C CB 0.036 27.185 27.740 -0.984 0.000 3.174 14 C HN 0.418 nan 8.230 nan 0.000 0.569 15 A N 2.568 124.962 122.820 -0.711 0.000 1.927 15 A HA -0.284 4.029 4.320 -0.013 0.000 0.220 15 A C 2.272 179.793 177.584 -0.105 0.000 1.185 15 A CA 2.373 54.252 52.037 -0.263 0.000 0.639 15 A CB -0.748 18.218 19.000 -0.056 0.000 0.820 15 A HN 0.797 nan 8.150 nan 0.000 0.451 16 Q N -0.954 118.775 119.800 -0.119 0.000 2.297 16 Q HA -0.186 4.147 4.340 -0.013 0.000 0.208 16 Q C 1.768 177.716 176.000 -0.087 0.000 0.981 16 Q CA 1.981 57.739 55.803 -0.074 0.000 0.876 16 Q CB -0.768 27.930 28.738 -0.067 0.000 0.921 16 Q HN 0.658 nan 8.270 nan 0.000 0.446 17 C N -0.523 118.691 119.300 -0.144 0.000 3.364 17 C HA 0.346 4.799 4.460 -0.013 0.000 0.340 17 C C 0.522 175.276 174.990 -0.393 0.000 1.336 17 C CA -0.478 58.385 59.018 -0.258 0.000 1.778 17 C CB -0.086 27.445 27.740 -0.347 0.000 2.398 17 C HN 0.455 nan 8.230 nan 0.000 0.667 18 H N 0.705 119.766 119.070 -0.015 0.000 2.768 18 H HA 0.460 5.011 4.556 -0.009 0.000 0.371 18 H C -0.420 175.041 175.328 0.221 0.000 1.151 18 H CA 0.275 56.377 56.048 0.090 0.000 1.165 18 H CB 1.979 31.826 29.762 0.142 0.000 1.722 18 H HN 0.231 nan 8.280 nan 0.000 0.543 19 T N -1.365 113.383 114.554 0.324 0.000 2.888 19 T HA 0.401 4.743 4.350 -0.013 0.000 0.284 19 T C 1.118 175.938 174.700 0.200 0.000 1.017 19 T CA -0.591 61.651 62.100 0.238 0.000 1.022 19 T CB 1.553 70.498 68.868 0.128 0.000 1.013 19 T HN 0.382 nan 8.240 nan 0.000 0.465 20 V N -1.786 118.183 119.914 0.093 0.000 3.307 20 V HA 0.264 4.376 4.120 -0.013 0.000 0.244 20 V C 0.872 177.002 176.094 0.059 0.000 1.196 20 V CA -0.013 62.295 62.300 0.014 0.000 1.132 20 V CB -0.502 31.200 31.823 -0.201 0.000 0.875 20 V HN 0.962 nan 8.190 nan 0.000 0.468 21 E N 2.350 122.563 120.200 0.022 0.000 2.418 21 E HA 0.044 4.386 4.350 -0.013 0.000 0.261 21 E C -0.127 176.420 176.600 -0.089 0.000 1.070 21 E CA -0.458 55.932 56.400 -0.016 0.000 0.931 21 E CB 0.794 30.470 29.700 -0.041 0.000 0.954 21 E HN 0.565 nan 8.360 nan 0.000 0.439 22 K N 0.427 120.630 120.400 -0.329 0.000 2.484 22 K HA 0.113 4.426 4.320 -0.013 0.000 0.280 22 K C 0.926 177.360 176.600 -0.277 0.000 1.013 22 K CA 1.150 57.023 56.287 -0.690 0.000 1.029 22 K CB -0.284 31.758 32.500 -0.765 0.000 0.902 22 K HN 0.781 nan 8.250 nan 0.000 0.481 23 G N 2.580 111.267 108.800 -0.187 0.000 2.184 23 G HA2 -0.274 3.678 3.960 -0.013 0.000 0.264 23 G HA3 -0.274 3.678 3.960 -0.013 0.000 0.264 23 G C 0.473 175.319 174.900 -0.089 0.000 0.975 23 G CA 0.102 45.137 45.100 -0.108 0.000 0.642 23 G HN 0.975 nan 8.290 nan 0.000 0.536 24 G N 0.290 109.048 108.800 -0.072 0.000 2.559 24 G HA2 0.455 4.407 3.960 -0.013 0.000 0.235 24 G HA3 0.455 4.407 3.960 -0.013 0.000 0.235 24 G C 0.480 175.331 174.900 -0.081 0.000 1.266 24 G CA 0.497 45.571 45.100 -0.043 0.000 0.847 24 G HN 1.110 nan 8.290 nan 0.000 0.583 25 K N 0.541 120.907 120.400 -0.057 0.000 2.202 25 K HA 0.240 4.552 4.320 -0.013 0.000 0.264 25 K C -0.518 176.067 176.600 -0.025 0.000 1.010 25 K CA -0.710 55.525 56.287 -0.087 0.000 0.940 25 K CB 0.695 33.180 32.500 -0.025 0.000 0.983 25 K HN 0.476 nan 8.250 nan 0.000 0.475 26 H N 1.461 120.576 119.070 0.075 0.000 2.562 26 H HA 0.274 4.821 4.556 -0.014 0.000 0.352 26 H C -0.151 175.224 175.328 0.079 0.000 1.125 26 H CA -0.265 55.840 56.048 0.095 0.000 1.379 26 H CB 1.334 31.235 29.762 0.232 0.000 1.464 26 H HN 0.615 nan 8.280 nan 0.000 0.563 27 K N 0.179 120.690 120.400 0.185 0.000 2.015 27 K HA 0.217 4.529 4.320 -0.013 0.000 0.300 27 K C 1.531 178.201 176.600 0.115 0.000 0.949 27 K CA -0.478 55.867 56.287 0.098 0.000 0.836 27 K CB 0.093 32.607 32.500 0.023 0.000 3.402 27 K HN 0.256 nan 8.250 nan 0.000 1.179 28 T N 0.801 115.374 114.554 0.031 0.000 2.720 28 T HA -0.061 4.281 4.350 -0.013 0.000 0.268 28 T C 0.925 175.678 174.700 0.089 0.000 1.037 28 T CA 1.478 63.615 62.100 0.062 0.000 1.144 28 T CB -0.296 68.571 68.868 -0.002 0.000 0.864 28 T HN 0.555 nan 8.240 nan 0.000 0.444 29 G N 1.840 110.518 108.800 -0.204 0.000 2.509 29 G HA2 0.571 4.523 3.960 -0.013 0.000 0.328 29 G HA3 0.571 4.523 3.960 -0.013 0.000 0.328 29 G C -2.898 171.608 174.900 -0.657 0.000 1.194 29 G CA -1.624 43.168 45.100 -0.514 0.000 0.967 29 G HN 0.016 nan 8.290 nan 0.000 0.488 30 P HA 0.037 nan 4.420 nan 0.000 0.274 30 P C -0.258 177.076 177.300 0.057 0.000 1.231 30 P CA -0.569 62.034 63.100 -0.828 0.000 0.790 30 P CB 1.050 32.048 31.700 -1.169 0.000 0.951 31 N N 2.446 121.369 118.700 0.371 0.000 2.454 31 N HA -0.019 4.713 4.740 -0.013 0.000 0.254 31 N C 0.443 176.073 175.510 0.200 0.000 1.228 31 N CA 0.150 53.356 53.050 0.260 0.000 0.900 31 N CB 0.306 38.892 38.487 0.165 0.000 1.089 31 N HN 0.358 nan 8.380 nan 0.000 0.449 32 L N 2.093 123.408 121.223 0.153 0.000 2.700 32 L HA 0.087 4.420 4.340 -0.013 0.000 0.234 32 L C 0.555 177.473 176.870 0.081 0.000 1.156 32 L CA -0.425 54.455 54.840 0.067 0.000 0.946 32 L CB -0.772 41.275 42.059 -0.019 0.000 1.216 32 L HN 0.598 nan 8.230 nan 0.000 0.493 33 H N 1.166 120.271 119.070 0.058 0.000 3.004 33 H HA 0.275 4.823 4.556 -0.013 0.000 0.316 33 H C 1.188 176.562 175.328 0.077 0.000 1.014 33 H CA 0.601 56.680 56.048 0.050 0.000 1.454 33 H CB 0.630 30.414 29.762 0.036 0.000 1.472 33 H HN 0.293 nan 8.280 nan 0.000 0.571 34 G N 4.044 112.426 108.800 -0.696 0.000 2.160 34 G HA2 -0.323 3.629 3.960 -0.013 0.000 0.244 34 G HA3 -0.323 3.629 3.960 -0.013 0.000 0.244 34 G C 0.908 175.768 174.900 -0.067 0.000 1.022 34 G CA 0.476 45.321 45.100 -0.424 0.000 0.741 34 G HN 0.699 nan 8.290 nan 0.000 0.508 35 L N -0.246 120.990 121.223 0.021 0.000 1.970 35 L HA 0.320 4.652 4.340 -0.013 0.000 0.212 35 L C 1.581 178.512 176.870 0.101 0.000 1.071 35 L CA 1.505 56.374 54.840 0.049 0.000 0.751 35 L CB -0.541 41.479 42.059 -0.064 0.000 0.889 35 L HN 0.204 nan 8.230 nan 0.000 0.432 36 F N 0.955 120.902 119.950 -0.005 0.000 2.602 36 F HA 0.382 4.901 4.527 -0.013 0.000 0.385 36 F C 1.642 177.462 175.800 0.034 0.000 1.063 36 F CA 0.716 58.737 58.000 0.036 0.000 1.233 36 F CB -0.255 38.744 39.000 -0.003 0.000 1.067 36 F HN 0.326 nan 8.300 nan 0.000 0.564 37 G N 2.321 111.219 108.800 0.163 0.000 2.175 37 G HA2 -0.295 3.658 3.960 -0.013 0.000 0.244 37 G HA3 -0.295 3.658 3.960 -0.013 0.000 0.244 37 G C 0.372 175.305 174.900 0.055 0.000 0.982 37 G CA -0.092 45.066 45.100 0.097 0.000 0.641 37 G HN 0.694 nan 8.290 nan 0.000 0.527 38 R N 0.267 120.811 120.500 0.073 0.000 2.540 38 R HA 0.643 4.976 4.340 -0.013 0.000 0.287 38 R C 0.222 176.509 176.300 -0.023 0.000 0.980 38 R CA -0.779 55.349 56.100 0.046 0.000 0.966 38 R CB 0.596 30.948 30.300 0.087 0.000 1.106 38 R HN 0.015 nan 8.270 nan 0.000 0.480 39 K N 0.896 121.246 120.400 -0.084 0.000 2.219 39 K HA 0.086 4.399 4.320 -0.013 0.000 0.258 39 K C -0.520 175.919 176.600 -0.269 0.000 1.008 39 K CA 0.081 56.241 56.287 -0.211 0.000 0.928 39 K CB 0.867 33.271 32.500 -0.159 0.000 0.983 39 K HN 0.692 nan 8.250 nan 0.000 0.484 40 T N -0.567 113.694 114.554 -0.489 0.000 2.932 40 T HA 0.277 4.619 4.350 -0.013 0.000 0.312 40 T C 0.899 175.389 174.700 -0.350 0.000 1.071 40 T CA -0.039 61.802 62.100 -0.432 0.000 1.128 40 T CB 0.464 69.011 68.868 -0.536 0.000 0.984 40 T HN 0.836 nan 8.240 nan 0.000 0.549 41 G N 2.139 110.618 108.800 -0.535 0.000 2.323 41 G HA2 -0.197 3.755 3.960 -0.013 0.000 0.292 41 G HA3 -0.197 3.755 3.960 -0.013 0.000 0.292 41 G C 0.430 174.963 174.900 -0.612 0.000 1.040 41 G CA 0.176 44.468 45.100 -1.347 0.000 0.942 41 G HN 0.741 nan 8.290 nan 0.000 0.506 42 Q N -1.339 118.366 119.800 -0.158 0.000 2.149 42 Q HA 0.447 4.780 4.340 -0.013 0.000 0.221 42 Q C 1.220 177.370 176.000 0.252 0.000 0.807 42 Q CA 0.522 56.373 55.803 0.081 0.000 1.000 42 Q CB 0.846 29.604 28.738 0.033 0.000 1.157 42 Q HN 1.067 nan 8.270 nan 0.000 0.487 43 A N 3.159 126.238 122.820 0.432 0.000 2.484 43 A HA 0.357 4.669 4.320 -0.013 0.000 0.268 43 A C -2.116 175.690 177.584 0.370 0.000 1.114 43 A CA -0.802 51.464 52.037 0.382 0.000 0.780 43 A CB -0.279 18.941 19.000 0.366 0.000 1.061 43 A HN -0.059 nan 8.150 nan 0.000 0.505 44 P HA 0.247 nan 4.420 nan 0.000 0.264 44 P C 1.076 178.598 177.300 0.369 0.000 1.193 44 P CA 1.749 65.010 63.100 0.269 0.000 0.763 44 P CB 0.642 32.462 31.700 0.200 0.000 0.810 45 G N 1.790 110.757 108.800 0.278 0.000 2.176 45 G HA2 -0.262 3.691 3.960 -0.013 0.000 0.253 45 G HA3 -0.262 3.691 3.960 -0.013 0.000 0.253 45 G C -0.240 174.764 174.900 0.174 0.000 0.979 45 G CA -0.431 44.839 45.100 0.283 0.000 0.641 45 G HN 0.527 nan 8.290 nan 0.000 0.530 46 F N 1.981 121.812 119.950 -0.198 0.000 2.482 46 F HA 0.661 5.180 4.527 -0.014 0.000 0.331 46 F C 0.274 175.870 175.800 -0.340 0.000 1.115 46 F CA -0.537 57.150 58.000 -0.522 0.000 0.955 46 F CB 1.981 40.355 39.000 -1.043 0.000 1.136 46 F HN -0.054 nan 8.300 nan 0.000 0.452 47 T N 6.298 120.290 114.554 -0.936 0.000 2.747 47 T HA 0.253 4.595 4.350 -0.013 0.000 0.301 47 T C -0.568 173.816 174.700 -0.526 0.000 0.952 47 T CA 0.129 61.922 62.100 -0.511 0.000 0.983 47 T CB -0.404 68.241 68.868 -0.371 0.000 0.930 47 T HN 0.365 nan 8.240 nan 0.000 0.494 48 Y N 1.662 121.953 120.300 -0.015 0.000 2.340 48 Y HA 0.376 4.920 4.550 -0.010 0.000 0.327 48 Y C 1.793 177.731 175.900 0.063 0.000 1.321 48 Y CA -0.921 57.275 58.100 0.160 0.000 1.433 48 Y CB 0.462 39.050 38.460 0.214 0.000 1.373 48 Y HN 0.527 nan 8.280 nan 0.000 0.538 49 T N -2.407 112.322 114.554 0.292 0.000 2.868 49 T HA 0.055 4.397 4.350 -0.013 0.000 0.292 49 T C 0.517 175.293 174.700 0.126 0.000 1.028 49 T CA -0.680 61.510 62.100 0.151 0.000 1.059 49 T CB 0.686 69.635 68.868 0.136 0.000 0.991 49 T HN 0.515 nan 8.240 nan 0.000 0.531 50 D N 0.950 121.390 120.400 0.067 0.000 2.182 50 D HA -0.068 4.565 4.640 -0.013 0.000 0.201 50 D C 2.264 178.580 176.300 0.027 0.000 0.986 50 D CA 1.511 55.535 54.000 0.040 0.000 0.847 50 D CB -0.613 40.198 40.800 0.018 0.000 0.942 50 D HN 0.741 nan 8.370 nan 0.000 0.467 51 A N 0.818 123.661 122.820 0.040 0.000 1.858 51 A HA -0.222 4.090 4.320 -0.013 0.000 0.216 51 A C 2.044 179.640 177.584 0.019 0.000 1.190 51 A CA 1.790 53.842 52.037 0.026 0.000 0.617 51 A CB -0.926 18.102 19.000 0.047 0.000 0.827 51 A HN 0.305 nan 8.150 nan 0.000 0.443 52 N N -0.823 117.922 118.700 0.075 0.000 2.142 52 N HA -0.181 4.551 4.740 -0.013 0.000 0.186 52 N C 1.925 177.371 175.510 -0.107 0.000 1.023 52 N CA 1.330 54.412 53.050 0.052 0.000 0.852 52 N CB -0.163 38.458 38.487 0.224 0.000 0.998 52 N HN 0.524 nan 8.380 nan 0.000 0.424 53 K N 0.585 120.949 120.400 -0.061 0.000 2.063 53 K HA -0.121 4.192 4.320 -0.013 0.000 0.208 53 K C 0.381 176.906 176.600 -0.126 0.000 1.048 53 K CA 1.667 57.882 56.287 -0.121 0.000 0.928 53 K CB -0.033 32.476 32.500 0.015 0.000 0.713 53 K HN 0.326 nan 8.250 nan 0.000 0.442 54 N N 0.026 118.672 118.700 -0.089 0.000 2.238 54 N HA 0.004 4.737 4.740 -0.013 0.000 0.222 54 N C 0.609 176.043 175.510 -0.127 0.000 1.133 54 N CA -0.287 52.705 53.050 -0.097 0.000 0.854 54 N CB 0.688 39.137 38.487 -0.063 0.000 1.041 54 N HN 0.052 nan 8.380 nan 0.000 0.510 55 K N 1.396 121.699 120.400 -0.162 0.000 2.103 55 K HA -0.063 4.250 4.320 -0.013 0.000 0.207 55 K C 1.315 177.774 176.600 -0.235 0.000 1.048 55 K CA 1.604 57.765 56.287 -0.209 0.000 0.930 55 K CB -0.520 31.827 32.500 -0.255 0.000 0.716 55 K HN 0.182 nan 8.250 nan 0.000 0.444 56 G N 0.117 108.775 108.800 -0.238 0.000 2.153 56 G HA2 -0.274 3.679 3.960 -0.013 0.000 0.252 56 G HA3 -0.274 3.679 3.960 -0.013 0.000 0.252 56 G C 0.130 174.881 174.900 -0.248 0.000 0.994 56 G CA 0.582 45.553 45.100 -0.215 0.000 0.698 56 G HN 0.559 nan 8.290 nan 0.000 0.521 57 I N -2.704 117.654 120.570 -0.354 0.000 2.947 57 I HA 0.906 5.068 4.170 -0.013 0.000 0.314 57 I C 0.150 175.986 176.117 -0.469 0.000 1.028 57 I CA -1.272 59.814 61.300 -0.357 0.000 1.077 57 I CB 1.641 39.438 38.000 -0.338 0.000 1.274 57 I HN -0.057 nan 8.210 nan 0.000 0.485 58 T N 2.620 116.967 114.554 -0.346 0.000 2.771 58 T HA 0.354 4.696 4.350 -0.013 0.000 0.281 58 T C -0.972 173.578 174.700 -0.250 0.000 0.982 58 T CA 0.054 61.977 62.100 -0.294 0.000 0.978 58 T CB 0.272 69.062 68.868 -0.129 0.000 0.930 58 T HN 0.489 nan 8.240 nan 0.000 0.447 59 W N 4.459 125.670 121.300 -0.149 0.000 2.308 59 W HA 0.373 5.025 4.660 -0.013 0.000 0.324 59 W C 0.947 177.291 176.519 -0.293 0.000 1.387 59 W CA -0.512 56.678 57.345 -0.257 0.000 1.250 59 W CB 0.448 29.703 29.460 -0.342 0.000 1.257 59 W HN 0.616 nan 8.180 nan 0.000 0.554 60 K N 0.311 120.720 120.400 0.014 0.000 2.614 60 K HA 0.306 4.618 4.320 -0.013 0.000 0.293 60 K C 0.196 176.791 176.600 -0.007 0.000 1.045 60 K CA -0.914 55.362 56.287 -0.019 0.000 0.880 60 K CB 1.015 33.562 32.500 0.079 0.000 1.552 60 K HN 0.145 nan 8.250 nan 0.000 0.404 61 E N 1.347 121.623 120.200 0.126 0.000 2.055 61 E HA -0.281 4.062 4.350 -0.013 0.000 0.209 61 E C 1.688 178.323 176.600 0.059 0.000 1.036 61 E CA 2.619 59.092 56.400 0.122 0.000 0.849 61 E CB -0.177 29.602 29.700 0.132 0.000 0.767 61 E HN 0.660 nan 8.360 nan 0.000 0.461 62 E N 0.214 120.447 120.200 0.056 0.000 2.051 62 E HA -0.193 4.150 4.350 -0.013 0.000 0.192 62 E C 2.194 178.810 176.600 0.027 0.000 0.991 62 E CA 1.955 58.379 56.400 0.039 0.000 0.799 62 E CB -1.221 28.504 29.700 0.042 0.000 0.748 62 E HN 0.491 nan 8.360 nan 0.000 0.449 63 T N 0.415 115.000 114.554 0.052 0.000 2.746 63 T HA -0.067 4.276 4.350 -0.013 0.000 0.267 63 T C 2.321 177.060 174.700 0.065 0.000 1.039 63 T CA 1.095 63.230 62.100 0.059 0.000 1.142 63 T CB -0.584 68.356 68.868 0.120 0.000 0.866 63 T HN 0.077 nan 8.240 nan 0.000 0.444 64 L N -0.394 120.888 121.223 0.099 0.000 2.093 64 L HA 0.019 4.352 4.340 -0.013 0.000 0.208 64 L C 3.056 179.909 176.870 -0.029 0.000 1.085 64 L CA 0.877 55.703 54.840 -0.024 0.000 0.755 64 L CB -0.569 41.377 42.059 -0.188 0.000 0.904 64 L HN 0.210 nan 8.230 nan 0.000 0.435 65 M N -0.520 119.066 119.600 -0.023 0.000 2.149 65 M HA -0.242 4.230 4.480 -0.013 0.000 0.261 65 M C 2.144 178.412 176.300 -0.052 0.000 1.064 65 M CA 1.690 56.976 55.300 -0.023 0.000 1.102 65 M CB -0.829 31.770 32.600 -0.002 0.000 1.369 65 M HN 0.311 nan 8.290 nan 0.000 0.408 66 E N -1.003 119.138 120.200 -0.098 0.000 2.076 66 E HA -0.198 4.145 4.350 -0.013 0.000 0.190 66 E C 2.003 178.484 176.600 -0.197 0.000 0.979 66 E CA 0.656 56.975 56.400 -0.135 0.000 0.807 66 E CB -0.072 29.539 29.700 -0.148 0.000 0.761 66 E HN 0.439 nan 8.360 nan 0.000 0.454 67 Y N 1.317 121.324 120.300 -0.488 0.000 2.114 67 Y HA -0.174 4.368 4.550 -0.014 0.000 0.284 67 Y C 1.863 177.691 175.900 -0.119 0.000 1.143 67 Y CA 1.619 59.526 58.100 -0.323 0.000 1.135 67 Y CB -0.308 38.036 38.460 -0.193 0.000 0.980 67 Y HN 0.001 nan 8.280 nan 0.000 0.499 68 L N 0.389 121.507 121.223 -0.175 0.000 2.265 68 L HA -0.184 4.149 4.340 -0.013 0.000 0.215 68 L C 2.463 179.224 176.870 -0.182 0.000 1.117 68 L CA 1.635 56.336 54.840 -0.231 0.000 0.782 68 L CB -0.551 41.451 42.059 -0.095 0.000 0.914 68 L HN 0.380 nan 8.230 nan 0.000 0.441 69 E N 0.352 120.475 120.200 -0.128 0.000 2.106 69 E HA -0.172 4.170 4.350 -0.013 0.000 0.192 69 E C 0.474 177.021 176.600 -0.089 0.000 0.984 69 E CA 0.661 57.012 56.400 -0.082 0.000 0.806 69 E CB 0.403 30.076 29.700 -0.044 0.000 0.750 69 E HN 0.245 nan 8.360 nan 0.000 0.458 70 N N -1.024 117.607 118.700 -0.115 0.000 2.932 70 N HA 0.109 4.841 4.740 -0.013 0.000 0.242 70 N C -2.573 172.868 175.510 -0.114 0.000 1.351 70 N CA -1.151 51.846 53.050 -0.089 0.000 0.785 70 N CB 1.296 39.773 38.487 -0.016 0.000 1.501 70 N HN -0.199 nan 8.380 nan 0.000 0.584 71 P HA -0.133 nan 4.420 nan 0.000 0.214 71 P C 0.835 178.163 177.300 0.048 0.000 1.163 71 P CA 1.665 64.540 63.100 -0.375 0.000 0.889 71 P CB 0.406 31.844 31.700 -0.437 0.000 0.790 72 K N -0.451 119.972 120.400 0.039 0.000 2.283 72 K HA -0.129 4.184 4.320 -0.013 0.000 0.202 72 K C 2.108 178.767 176.600 0.098 0.000 1.048 72 K CA 0.888 57.227 56.287 0.087 0.000 0.948 72 K CB -0.170 32.360 32.500 0.050 0.000 0.742 72 K HN 0.145 nan 8.250 nan 0.000 0.458 73 K N 0.173 120.634 120.400 0.100 0.000 2.076 73 K HA -0.135 4.178 4.320 -0.013 0.000 0.204 73 K C 1.950 178.652 176.600 0.169 0.000 1.051 73 K CA 0.841 57.191 56.287 0.106 0.000 0.949 73 K CB -0.063 32.491 32.500 0.090 0.000 0.726 73 K HN 0.024 nan 8.250 nan 0.000 0.443 74 Y N 0.985 121.346 120.300 0.101 0.000 2.200 74 Y HA 0.060 4.602 4.550 -0.013 0.000 0.290 74 Y C 0.481 176.473 175.900 0.154 0.000 1.137 74 Y CA 1.109 59.303 58.100 0.156 0.000 1.163 74 Y CB 0.450 39.089 38.460 0.298 0.000 0.988 74 Y HN -0.063 nan 8.280 nan 0.000 0.518 75 I N 1.881 122.603 120.570 0.254 0.000 2.782 75 I HA 0.263 4.426 4.170 -0.013 0.000 0.279 75 I C -2.611 173.577 176.117 0.118 0.000 1.247 75 I CA -2.026 59.356 61.300 0.136 0.000 1.062 75 I CB 1.020 39.181 38.000 0.268 0.000 1.421 75 I HN -0.114 nan 8.210 nan 0.000 0.558 76 P HA 0.034 nan 4.420 nan 0.000 0.264 76 P C 1.080 178.410 177.300 0.050 0.000 1.183 76 P CA 1.065 64.195 63.100 0.048 0.000 0.763 76 P CB 0.661 32.372 31.700 0.019 0.000 0.807 77 G N 1.255 110.088 108.800 0.054 0.000 2.217 77 G HA2 -0.244 3.709 3.960 -0.013 0.000 0.246 77 G HA3 -0.244 3.709 3.960 -0.013 0.000 0.246 77 G C 0.540 175.486 174.900 0.078 0.000 0.990 77 G CA 0.237 45.368 45.100 0.051 0.000 0.627 77 G HN 0.784 nan 8.290 nan 0.000 0.522 78 T N 1.401 116.025 114.554 0.117 0.000 2.926 78 T HA 0.491 4.833 4.350 -0.013 0.000 0.307 78 T C -0.035 174.745 174.700 0.132 0.000 1.059 78 T CA 0.353 62.551 62.100 0.163 0.000 1.122 78 T CB 0.408 69.425 68.868 0.250 0.000 0.972 78 T HN 0.172 nan 8.240 nan 0.000 0.545 79 K N 4.731 125.214 120.400 0.137 0.000 2.345 79 K HA 0.364 4.676 4.320 -0.013 0.000 0.255 79 K C 0.318 176.992 176.600 0.124 0.000 0.934 79 K CA -0.780 55.567 56.287 0.100 0.000 0.801 79 K CB 1.762 34.296 32.500 0.056 0.000 1.137 79 K HN 0.592 nan 8.250 nan 0.000 0.424 80 M N 1.671 121.328 119.600 0.096 0.000 2.435 80 M HA 0.168 4.640 4.480 -0.013 0.000 0.265 80 M C 0.656 177.003 176.300 0.080 0.000 1.104 80 M CA 0.878 56.232 55.300 0.090 0.000 1.140 80 M CB 0.330 32.966 32.600 0.061 0.000 1.372 80 M HN 0.638 nan 8.290 nan 0.000 0.456 81 I N -4.781 115.836 120.570 0.078 0.000 3.067 81 I HA 0.414 4.576 4.170 -0.013 0.000 0.312 81 I C -0.423 175.773 176.117 0.131 0.000 1.073 81 I CA -1.492 59.869 61.300 0.102 0.000 1.016 81 I CB 0.807 38.859 38.000 0.088 0.000 1.227 81 I HN -0.193 nan 8.210 nan 0.000 0.456 82 F N 3.070 123.032 119.950 0.019 0.000 2.460 82 F HA 0.148 4.682 4.527 0.011 0.000 0.413 82 F C 0.759 176.566 175.800 0.012 0.000 0.967 82 F CA 0.540 58.547 58.000 0.011 0.000 1.122 82 F CB 0.440 39.444 39.000 0.006 0.000 0.927 82 F HN 0.599 nan 8.300 nan 0.000 0.527 83 A N 4.452 126.875 122.820 -0.662 0.000 2.585 83 A HA 0.654 4.967 4.320 -0.013 0.000 0.266 83 A C 0.676 177.823 177.584 -0.729 0.000 1.178 83 A CA 0.371 52.074 52.037 -0.558 0.000 0.966 83 A CB -0.568 18.294 19.000 -0.229 0.000 1.170 83 A HN 1.794 nan 8.150 nan 0.000 0.558 84 G N -0.735 107.264 108.800 -1.335 0.000 2.357 84 G HA2 0.198 4.150 3.960 -0.013 0.000 0.643 84 G HA3 0.198 4.150 3.960 -0.013 0.000 0.643 84 G C -1.174 173.621 174.900 -0.174 0.000 1.358 84 G CA -0.672 44.019 45.100 -0.682 0.000 0.986 84 G HN 0.480 nan 8.290 nan 0.000 0.620 85 I N 1.329 121.921 120.570 0.037 0.000 2.411 85 I HA 0.312 4.475 4.170 -0.013 0.000 0.284 85 I C 1.344 177.470 176.117 0.014 0.000 1.012 85 I CA -0.763 60.581 61.300 0.073 0.000 1.119 85 I CB 1.836 39.920 38.000 0.139 0.000 1.261 85 I HN 0.809 nan 8.210 nan 0.000 0.448 86 K N 4.674 125.065 120.400 -0.015 0.000 1.985 86 K HA -0.122 4.190 4.320 -0.013 0.000 0.210 86 K C 0.963 177.560 176.600 -0.004 0.000 1.047 86 K CA 1.285 57.562 56.287 -0.015 0.000 0.932 86 K CB 0.103 32.589 32.500 -0.023 0.000 0.716 86 K HN 0.299 nan 8.250 nan 0.000 0.439 87 K N 2.303 122.700 120.400 -0.006 0.000 2.466 87 K HA -0.091 4.221 4.320 -0.013 0.000 0.278 87 K C 0.664 177.268 176.600 0.008 0.000 1.048 87 K CA 0.547 56.834 56.287 -0.000 0.000 1.088 87 K CB 0.782 33.279 32.500 -0.004 0.000 0.884 87 K HN 0.132 nan 8.250 nan 0.000 0.478 88 K N 2.509 122.914 120.400 0.008 0.000 2.057 88 K HA -0.151 4.161 4.320 -0.013 0.000 0.207 88 K C 0.989 177.597 176.600 0.014 0.000 1.049 88 K CA 1.969 58.263 56.287 0.012 0.000 0.931 88 K CB 0.098 32.603 32.500 0.009 0.000 0.714 88 K HN 0.738 nan 8.250 nan 0.000 0.440 89 T N 1.157 115.718 114.554 0.011 0.000 2.821 89 T HA -0.100 4.242 4.350 -0.013 0.000 0.267 89 T C 1.365 176.074 174.700 0.014 0.000 1.046 89 T CA 1.433 63.540 62.100 0.012 0.000 1.139 89 T CB -0.114 68.760 68.868 0.010 0.000 0.871 89 T HN 0.401 nan 8.240 nan 0.000 0.454 90 E N 0.953 121.160 120.200 0.012 0.000 2.077 90 E HA -0.093 4.249 4.350 -0.013 0.000 0.193 90 E C 2.536 179.149 176.600 0.022 0.000 0.989 90 E CA 0.798 57.205 56.400 0.011 0.000 0.800 90 E CB -0.121 29.581 29.700 0.005 0.000 0.746 90 E HN 0.380 nan 8.360 nan 0.000 0.452 91 R N 0.837 121.354 120.500 0.029 0.000 2.120 91 R HA -0.134 4.198 4.340 -0.013 0.000 0.234 91 R C 2.157 178.479 176.300 0.036 0.000 1.123 91 R CA 1.186 57.309 56.100 0.039 0.000 0.975 91 R CB -0.067 30.258 30.300 0.042 0.000 0.866 91 R HN 0.247 nan 8.270 nan 0.000 0.446 92 E N 0.235 120.452 120.200 0.029 0.000 2.047 92 E HA -0.160 4.182 4.350 -0.013 0.000 0.191 92 E C 1.451 178.072 176.600 0.034 0.000 0.987 92 E CA 1.146 57.562 56.400 0.028 0.000 0.799 92 E CB 0.040 29.752 29.700 0.021 0.000 0.752 92 E HN 0.271 nan 8.360 nan 0.000 0.449 93 D N 0.740 121.159 120.400 0.033 0.000 2.097 93 D HA -0.147 4.485 4.640 -0.013 0.000 0.195 93 D C 1.971 178.312 176.300 0.068 0.000 0.989 93 D CA 0.594 54.618 54.000 0.040 0.000 0.827 93 D CB -0.314 40.500 40.800 0.023 0.000 0.966 93 D HN 0.040 nan 8.370 nan 0.000 0.456 94 L N 0.898 122.157 121.223 0.059 0.000 2.012 94 L HA -0.127 4.206 4.340 -0.013 0.000 0.210 94 L C 2.120 179.061 176.870 0.117 0.000 1.073 94 L CA 1.439 56.333 54.840 0.090 0.000 0.748 94 L CB -0.538 41.551 42.059 0.051 0.000 0.891 94 L HN 0.017 nan 8.230 nan 0.000 0.431 95 I N -0.581 120.031 120.570 0.069 0.000 2.286 95 I HA -0.278 3.884 4.170 -0.013 0.000 0.248 95 I C 2.541 178.680 176.117 0.038 0.000 1.115 95 I CA 1.080 62.407 61.300 0.045 0.000 1.392 95 I CB -0.560 37.458 38.000 0.031 0.000 1.065 95 I HN 0.381 nan 8.210 nan 0.000 0.418 96 A N 0.195 123.048 122.820 0.055 0.000 1.933 96 A HA -0.283 4.029 4.320 -0.013 0.000 0.218 96 A C 2.273 179.895 177.584 0.063 0.000 1.175 96 A CA 1.552 53.617 52.037 0.047 0.000 0.628 96 A CB -0.935 18.096 19.000 0.053 0.000 0.814 96 A HN 0.536 nan 8.150 nan 0.000 0.444 97 Y N 0.586 120.881 120.300 -0.009 0.000 2.145 97 Y HA -0.141 4.393 4.550 -0.026 0.000 0.286 97 Y C 1.899 177.791 175.900 -0.013 0.000 1.145 97 Y CA 1.750 59.843 58.100 -0.011 0.000 1.148 97 Y CB -0.455 37.996 38.460 -0.015 0.000 0.981 97 Y HN 0.201 nan 8.280 nan 0.000 0.507 98 L N 0.347 121.443 121.223 -0.212 0.000 2.083 98 L HA -0.243 4.089 4.340 -0.013 0.000 0.209 98 L C 2.656 179.392 176.870 -0.222 0.000 1.083 98 L CA 1.814 56.486 54.840 -0.281 0.000 0.752 98 L CB -0.602 41.406 42.059 -0.084 0.000 0.899 98 L HN 0.170 nan 8.230 nan 0.000 0.433 99 K N 0.331 120.655 120.400 -0.127 0.000 2.063 99 K HA -0.264 4.048 4.320 -0.013 0.000 0.208 99 K C 2.215 178.747 176.600 -0.114 0.000 1.048 99 K CA 1.595 57.829 56.287 -0.088 0.000 0.928 99 K CB 0.099 32.573 32.500 -0.044 0.000 0.713 99 K HN -0.022 nan 8.250 nan 0.000 0.442 100 K N 0.451 120.761 120.400 -0.149 0.000 1.991 100 K HA 0.001 4.314 4.320 -0.013 0.000 0.207 100 K C 1.729 178.210 176.600 -0.197 0.000 1.045 100 K CA 1.626 57.830 56.287 -0.138 0.000 0.937 100 K CB -0.485 31.960 32.500 -0.092 0.000 0.720 100 K HN 0.132 nan 8.250 nan 0.000 0.438 101 A N -0.076 122.514 122.820 -0.384 0.000 1.969 101 A HA -0.101 4.211 4.320 -0.013 0.000 0.218 101 A C 2.100 179.552 177.584 -0.220 0.000 1.169 101 A CA 2.152 53.976 52.037 -0.354 0.000 0.635 101 A CB -1.153 17.453 19.000 -0.657 0.000 0.810 101 A HN 0.618 nan 8.150 nan 0.000 0.445 102 T N -3.369 111.061 114.554 -0.207 0.000 3.088 102 T HA 0.028 4.370 4.350 -0.013 0.000 0.259 102 T C 1.227 175.875 174.700 -0.086 0.000 1.122 102 T CA 1.003 63.029 62.100 -0.124 0.000 1.095 102 T CB -0.227 68.578 68.868 -0.106 0.000 0.930 102 T HN 0.351 nan 8.240 nan 0.000 0.508 103 N N 0.901 119.549 118.700 -0.088 0.000 2.282 103 N HA 0.184 4.916 4.740 -0.013 0.000 0.185 103 N C 0.501 175.980 175.510 -0.050 0.000 1.099 103 N CA 0.066 53.080 53.050 -0.059 0.000 0.878 103 N CB 0.465 38.920 38.487 -0.053 0.000 0.993 103 N HN 0.644 nan 8.380 nan 0.000 0.481 104 E N 0.000 120.164 120.200 -0.060 0.000 2.725 104 E HA 0.000 4.342 4.350 -0.013 0.000 0.291 104 E CA 0.000 56.374 56.400 -0.043 0.000 0.976 104 E CB 0.000 29.672 29.700 -0.046 0.000 0.812 104 E HN 0.000 nan 8.360 nan 0.000 0.440