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_D 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 D N 1.245 121.646 120.400 0.002 0.000 2.344 2 D HA 0.223 4.864 4.640 0.001 0.000 0.253 2 D C 1.722 178.022 176.300 0.000 0.000 1.255 2 D CA -0.231 53.769 54.000 0.000 0.000 0.894 2 D CB 1.591 42.393 40.800 0.004 0.000 1.067 2 D HN 0.025 nan 8.370 nan 0.000 0.492 3 V N 4.476 124.385 119.914 -0.009 0.000 2.287 3 V HA -0.259 3.862 4.120 0.001 0.000 0.248 3 V C 2.217 178.309 176.094 -0.004 0.000 1.053 3 V CA 1.574 63.865 62.300 -0.014 0.000 1.027 3 V CB -0.405 31.401 31.823 -0.028 0.000 0.646 3 V HN 0.493 nan 8.190 nan 0.000 0.447 4 E N 0.366 120.565 120.200 -0.002 0.000 2.070 4 E HA -0.224 4.127 4.350 0.001 0.000 0.197 4 E C 2.246 178.855 176.600 0.016 0.000 1.004 4 E CA 1.545 57.948 56.400 0.005 0.000 0.805 4 E CB -0.300 29.402 29.700 0.003 0.000 0.744 4 E HN 0.553 nan 8.360 nan 0.000 0.451 5 K N -0.795 119.615 120.400 0.016 0.000 2.057 5 K HA -0.082 4.239 4.320 0.001 0.000 0.207 5 K C 2.235 178.856 176.600 0.036 0.000 1.049 5 K CA 1.172 57.472 56.287 0.023 0.000 0.931 5 K CB -0.447 32.064 32.500 0.018 0.000 0.714 5 K HN 0.243 nan 8.250 nan 0.000 0.440 6 G N 2.086 110.907 108.800 0.035 0.000 2.442 6 G HA2 -0.316 3.645 3.960 0.001 0.000 0.219 6 G HA3 -0.316 3.645 3.960 0.001 0.000 0.219 6 G C 1.465 176.418 174.900 0.089 0.000 1.141 6 G CA 0.974 46.107 45.100 0.055 0.000 0.763 6 G HN 0.272 nan 8.290 nan 0.000 0.554 7 K N 0.491 120.930 120.400 0.065 0.000 2.057 7 K HA -0.035 4.285 4.320 0.001 0.000 0.206 7 K C 2.442 179.123 176.600 0.136 0.000 1.050 7 K CA 1.195 57.536 56.287 0.091 0.000 0.935 7 K CB -0.158 32.365 32.500 0.039 0.000 0.715 7 K HN 0.214 nan 8.250 nan 0.000 0.439 8 K N 0.436 120.887 120.400 0.086 0.000 2.148 8 K HA -0.067 4.254 4.320 0.001 0.000 0.204 8 K C 2.059 178.703 176.600 0.073 0.000 1.050 8 K CA 1.301 57.630 56.287 0.071 0.000 0.942 8 K CB -0.051 32.475 32.500 0.042 0.000 0.724 8 K HN 0.207 nan 8.250 nan 0.000 0.446 9 I N 0.103 120.721 120.570 0.081 0.000 2.252 9 I HA -0.248 3.923 4.170 0.001 0.000 0.245 9 I C 2.174 178.334 176.117 0.073 0.000 1.102 9 I CA 0.995 62.333 61.300 0.062 0.000 1.385 9 I CB -0.220 37.816 38.000 0.061 0.000 1.064 9 I HN 0.058 nan 8.210 nan 0.000 0.414 10 F N 1.552 121.506 119.950 0.007 0.000 2.075 10 F HA -0.219 4.309 4.527 0.001 0.000 0.297 10 F C 2.418 178.230 175.800 0.020 0.000 1.113 10 F CA 1.708 59.715 58.000 0.012 0.000 1.218 10 F CB -0.373 38.634 39.000 0.011 0.000 0.984 10 F HN -0.253 nan 8.300 nan 0.000 0.472 11 V N 0.328 120.340 119.914 0.163 0.000 2.469 11 V HA -0.341 3.780 4.120 0.001 0.000 0.251 11 V C 2.315 178.388 176.094 -0.036 0.000 1.064 11 V CA 2.349 64.693 62.300 0.074 0.000 1.066 11 V CB -0.815 31.074 31.823 0.110 0.000 0.667 11 V HN 0.517 nan 8.190 nan 0.000 0.461 12 Q N -0.306 119.473 119.800 -0.035 0.000 2.163 12 Q HA -0.085 4.256 4.340 0.001 0.000 0.198 12 Q C 1.895 177.846 176.000 -0.082 0.000 0.954 12 Q CA 1.079 56.855 55.803 -0.044 0.000 0.851 12 Q CB 0.211 28.938 28.738 -0.018 0.000 0.928 12 Q HN 0.606 nan 8.270 nan 0.000 0.459 13 K N -1.743 118.584 120.400 -0.122 0.000 2.373 13 K HA 0.194 4.515 4.320 0.001 0.000 0.200 13 K C 1.204 177.682 176.600 -0.204 0.000 1.054 13 K CA 0.076 56.286 56.287 -0.128 0.000 1.065 13 K CB 1.078 33.528 32.500 -0.084 0.000 0.886 13 K HN 0.183 nan 8.250 nan 0.000 0.546 14 C N -0.415 118.636 119.300 -0.414 0.000 2.683 14 C HA 0.305 4.766 4.460 0.001 0.000 0.491 14 C C 2.596 177.230 174.990 -0.593 0.000 1.342 14 C CA 0.059 58.735 59.018 -0.571 0.000 2.476 14 C CB -0.059 27.046 27.740 -1.057 0.000 3.150 14 C HN 0.438 nan 8.230 nan 0.000 0.551 15 A N 2.547 124.916 122.820 -0.752 0.000 1.971 15 A HA -0.301 4.020 4.320 0.001 0.000 0.222 15 A C 2.239 179.764 177.584 -0.099 0.000 1.182 15 A CA 2.482 54.359 52.037 -0.267 0.000 0.649 15 A CB -0.740 18.223 19.000 -0.062 0.000 0.818 15 A HN 0.807 nan 8.150 nan 0.000 0.458 16 Q N -0.938 118.790 119.800 -0.119 0.000 2.234 16 Q HA -0.189 4.152 4.340 0.001 0.000 0.206 16 Q C 1.831 177.783 176.000 -0.081 0.000 0.980 16 Q CA 2.009 57.768 55.803 -0.073 0.000 0.869 16 Q CB -0.849 27.848 28.738 -0.069 0.000 0.912 16 Q HN 0.677 nan 8.270 nan 0.000 0.436 17 C N -0.428 118.790 119.300 -0.136 0.000 3.403 17 C HA 0.339 4.800 4.460 0.001 0.000 0.317 17 C C 0.451 175.225 174.990 -0.360 0.000 1.346 17 C CA -0.507 58.365 59.018 -0.243 0.000 1.743 17 C CB -0.138 27.396 27.740 -0.343 0.000 2.308 17 C HN 0.434 nan 8.230 nan 0.000 0.675 18 H N 0.843 119.912 119.070 -0.002 0.000 2.679 18 H HA 0.429 4.986 4.556 0.001 0.000 0.360 18 H C -0.366 175.092 175.328 0.218 0.000 1.105 18 H CA 0.250 56.356 56.048 0.097 0.000 1.196 18 H CB 1.939 31.791 29.762 0.150 0.000 1.636 18 H HN 0.236 nan 8.280 nan 0.000 0.531 19 T N -1.268 113.471 114.554 0.309 0.000 2.925 19 T HA 0.402 4.753 4.350 0.001 0.000 0.285 19 T C 1.122 175.935 174.700 0.189 0.000 1.021 19 T CA -0.608 61.628 62.100 0.226 0.000 1.042 19 T CB 1.496 70.431 68.868 0.111 0.000 1.037 19 T HN 0.373 nan 8.240 nan 0.000 0.481 20 V N -1.946 118.022 119.914 0.091 0.000 3.612 20 V HA 0.281 4.402 4.120 0.001 0.000 0.268 20 V C 0.832 176.972 176.094 0.077 0.000 1.365 20 V CA -0.212 62.100 62.300 0.021 0.000 1.044 20 V CB -0.497 31.205 31.823 -0.202 0.000 0.820 20 V HN 0.977 nan 8.190 nan 0.000 0.444 21 E N 2.309 122.512 120.200 0.006 0.000 2.404 21 E HA 0.057 4.408 4.350 0.001 0.000 0.261 21 E C -0.147 176.298 176.600 -0.257 0.000 1.074 21 E CA -0.524 55.820 56.400 -0.093 0.000 0.917 21 E CB 1.124 30.774 29.700 -0.083 0.000 0.965 21 E HN 0.543 nan 8.360 nan 0.000 0.433 22 K N 0.660 120.660 120.400 -0.666 0.000 2.451 22 K HA 0.106 4.427 4.320 0.001 0.000 0.280 22 K C 0.835 177.264 176.600 -0.285 0.000 1.020 22 K CA 1.065 56.867 56.287 -0.808 0.000 1.008 22 K CB -0.219 31.804 32.500 -0.795 0.000 0.917 22 K HN 0.792 nan 8.250 nan 0.000 0.478 23 G N 2.588 111.294 108.800 -0.156 0.000 2.162 23 G HA2 -0.263 3.698 3.960 0.001 0.000 0.260 23 G HA3 -0.263 3.698 3.960 0.001 0.000 0.260 23 G C 0.445 175.288 174.900 -0.096 0.000 0.976 23 G CA 0.032 45.075 45.100 -0.096 0.000 0.655 23 G HN 0.998 nan 8.290 nan 0.000 0.533 24 G N 0.216 108.961 108.800 -0.092 0.000 2.559 24 G HA2 0.461 4.421 3.960 0.001 0.000 0.235 24 G HA3 0.461 4.421 3.960 0.001 0.000 0.235 24 G C 0.498 175.330 174.900 -0.112 0.000 1.266 24 G CA 0.529 45.589 45.100 -0.066 0.000 0.847 24 G HN 1.098 nan 8.290 nan 0.000 0.583 25 K N 0.640 120.991 120.400 -0.082 0.000 2.126 25 K HA 0.298 4.619 4.320 0.001 0.000 0.257 25 K C -0.503 176.052 176.600 -0.075 0.000 1.007 25 K CA -0.791 55.428 56.287 -0.114 0.000 0.928 25 K CB 0.795 33.276 32.500 -0.032 0.000 1.013 25 K HN 0.477 nan 8.250 nan 0.000 0.473 26 H N 1.222 120.343 119.070 0.084 0.000 2.511 26 H HA 0.264 4.821 4.556 0.001 0.000 0.346 26 H C -0.189 175.192 175.328 0.090 0.000 1.128 26 H CA -0.284 55.831 56.048 0.113 0.000 1.342 26 H CB 1.445 31.351 29.762 0.240 0.000 1.470 26 H HN 0.604 nan 8.280 nan 0.000 0.546 27 K N 0.378 120.899 120.400 0.202 0.000 2.673 27 K HA 0.207 4.528 4.320 0.001 0.000 0.299 27 K C 1.498 178.171 176.600 0.121 0.000 0.969 27 K CA -0.472 55.878 56.287 0.106 0.000 1.151 27 K CB 0.056 32.577 32.500 0.036 0.000 3.456 27 K HN 0.244 nan 8.250 nan 0.000 1.144 28 T N 0.730 115.306 114.554 0.037 0.000 2.821 28 T HA -0.013 4.338 4.350 0.001 0.000 0.267 28 T C 0.814 175.569 174.700 0.092 0.000 1.046 28 T CA 1.269 63.406 62.100 0.061 0.000 1.139 28 T CB -0.188 68.680 68.868 0.001 0.000 0.871 28 T HN 0.533 nan 8.240 nan 0.000 0.454 29 G N 1.696 110.402 108.800 -0.158 0.000 2.537 29 G HA2 0.592 4.553 3.960 0.001 0.000 0.323 29 G HA3 0.592 4.553 3.960 0.001 0.000 0.323 29 G C -2.945 171.642 174.900 -0.523 0.000 1.207 29 G CA -1.646 43.184 45.100 -0.450 0.000 0.976 29 G HN -0.034 nan 8.290 nan 0.000 0.487 30 P HA 0.050 nan 4.420 nan 0.000 0.274 30 P C -0.366 177.025 177.300 0.152 0.000 1.231 30 P CA -0.572 62.156 63.100 -0.619 0.000 0.790 30 P CB 1.079 32.143 31.700 -1.060 0.000 0.951 31 N N 2.236 121.174 118.700 0.396 0.000 2.458 31 N HA -0.001 4.740 4.740 0.001 0.000 0.258 31 N C 0.597 176.210 175.510 0.171 0.000 1.219 31 N CA 0.021 53.193 53.050 0.203 0.000 0.902 31 N CB 0.330 38.836 38.487 0.032 0.000 1.076 31 N HN 0.363 nan 8.380 nan 0.000 0.455 32 L N 2.097 123.396 121.223 0.128 0.000 2.607 32 L HA 0.076 4.416 4.340 0.001 0.000 0.228 32 L C 0.594 177.499 176.870 0.058 0.000 1.123 32 L CA -0.314 54.550 54.840 0.039 0.000 0.890 32 L CB -0.632 41.393 42.059 -0.057 0.000 1.103 32 L HN 0.607 nan 8.230 nan 0.000 0.468 33 H N 0.727 119.812 119.070 0.025 0.000 3.004 33 H HA 0.251 4.808 4.556 0.001 0.000 0.316 33 H C 1.199 176.560 175.328 0.055 0.000 1.014 33 H CA 0.935 56.998 56.048 0.025 0.000 1.454 33 H CB 0.607 30.377 29.762 0.012 0.000 1.472 33 H HN 0.270 nan 8.280 nan 0.000 0.571 34 G N 3.767 112.321 108.800 -0.409 0.000 2.157 34 G HA2 -0.336 3.625 3.960 0.001 0.000 0.248 34 G HA3 -0.336 3.625 3.960 0.001 0.000 0.248 34 G C 1.069 175.970 174.900 0.000 0.000 0.979 34 G CA 0.440 45.435 45.100 -0.175 0.000 0.650 34 G HN 0.669 nan 8.290 nan 0.000 0.529 35 L N 0.121 121.353 121.223 0.015 0.000 1.978 35 L HA 0.179 4.520 4.340 0.001 0.000 0.218 35 L C 1.573 178.465 176.870 0.038 0.000 1.075 35 L CA 1.803 56.640 54.840 -0.005 0.000 0.767 35 L CB -0.663 41.296 42.059 -0.167 0.000 0.890 35 L HN 0.228 nan 8.230 nan 0.000 0.434 36 F N 0.533 120.480 119.950 -0.005 0.000 2.590 36 F HA 0.367 4.895 4.527 0.002 0.000 0.389 36 F C 1.611 177.434 175.800 0.037 0.000 1.049 36 F CA 0.887 58.909 58.000 0.037 0.000 1.199 36 F CB -0.171 38.825 39.000 -0.007 0.000 1.058 36 F HN 0.324 nan 8.300 nan 0.000 0.556 37 G N 2.361 111.262 108.800 0.168 0.000 2.213 37 G HA2 -0.291 3.670 3.960 0.001 0.000 0.236 37 G HA3 -0.291 3.670 3.960 0.001 0.000 0.236 37 G C 0.404 175.340 174.900 0.059 0.000 0.991 37 G CA -0.107 45.054 45.100 0.103 0.000 0.629 37 G HN 0.695 nan 8.290 nan 0.000 0.517 38 R N 1.029 121.575 120.500 0.076 0.000 2.486 38 R HA 0.612 4.953 4.340 0.001 0.000 0.286 38 R C 0.467 176.764 176.300 -0.004 0.000 0.999 38 R CA -0.672 55.460 56.100 0.053 0.000 0.993 38 R CB 0.544 30.899 30.300 0.093 0.000 1.084 38 R HN 0.191 nan 8.270 nan 0.000 0.487 39 K N 1.071 121.431 120.400 -0.066 0.000 2.168 39 K HA 0.090 4.410 4.320 0.001 0.000 0.258 39 K C -0.171 176.297 176.600 -0.220 0.000 1.010 39 K CA -0.103 56.072 56.287 -0.187 0.000 0.929 39 K CB 0.712 33.118 32.500 -0.157 0.000 0.998 39 K HN 0.702 nan 8.250 nan 0.000 0.479 40 T N -1.261 113.038 114.554 -0.425 0.000 2.946 40 T HA 0.174 4.525 4.350 0.001 0.000 0.311 40 T C 0.986 175.494 174.700 -0.320 0.000 1.063 40 T CA -0.058 61.834 62.100 -0.348 0.000 1.139 40 T CB 0.469 69.058 68.868 -0.465 0.000 0.994 40 T HN 0.822 nan 8.240 nan 0.000 0.547 41 G N 1.783 110.285 108.800 -0.496 0.000 2.314 41 G HA2 -0.224 3.737 3.960 0.001 0.000 0.292 41 G HA3 -0.224 3.737 3.960 0.001 0.000 0.292 41 G C 0.239 174.665 174.900 -0.789 0.000 1.059 41 G CA 0.404 44.643 45.100 -1.435 0.000 0.982 41 G HN 0.784 nan 8.290 nan 0.000 0.505 42 Q N -0.949 118.696 119.800 -0.258 0.000 2.164 42 Q HA 0.594 4.935 4.340 0.001 0.000 0.226 42 Q C 1.416 177.542 176.000 0.211 0.000 0.813 42 Q CA 0.635 56.448 55.803 0.017 0.000 0.978 42 Q CB 0.690 29.431 28.738 0.004 0.000 1.149 42 Q HN 1.148 nan 8.270 nan 0.000 0.489 43 A N 2.979 126.023 122.820 0.373 0.000 2.545 43 A HA 0.260 4.581 4.320 0.001 0.000 0.253 43 A C -2.066 175.755 177.584 0.394 0.000 1.074 43 A CA -0.738 51.529 52.037 0.383 0.000 0.760 43 A CB -0.443 18.804 19.000 0.412 0.000 1.005 43 A HN 0.110 nan 8.150 nan 0.000 0.506 44 P HA 0.214 nan 4.420 nan 0.000 0.267 44 P C 0.787 178.331 177.300 0.407 0.000 1.209 44 P CA 1.319 64.591 63.100 0.287 0.000 0.763 44 P CB 0.805 32.624 31.700 0.199 0.000 0.816 45 G N 2.047 111.026 108.800 0.298 0.000 2.157 45 G HA2 -0.244 3.717 3.960 0.001 0.000 0.239 45 G HA3 -0.244 3.717 3.960 0.001 0.000 0.239 45 G C -0.473 174.494 174.900 0.111 0.000 0.982 45 G CA -0.339 44.929 45.100 0.280 0.000 0.650 45 G HN 0.546 nan 8.290 nan 0.000 0.527 46 F N 1.817 121.642 119.950 -0.209 0.000 2.520 46 F HA 0.676 5.203 4.527 0.001 0.000 0.322 46 F C 0.186 175.838 175.800 -0.247 0.000 1.103 46 F CA -0.499 57.206 58.000 -0.492 0.000 0.926 46 F CB 2.064 40.503 39.000 -0.935 0.000 1.154 46 F HN -0.044 nan 8.300 nan 0.000 0.453 47 T N 5.846 119.904 114.554 -0.826 0.000 2.738 47 T HA 0.312 4.662 4.350 0.001 0.000 0.298 47 T C -0.743 173.705 174.700 -0.420 0.000 0.962 47 T CA 0.019 61.876 62.100 -0.405 0.000 0.972 47 T CB -0.173 68.499 68.868 -0.328 0.000 0.928 47 T HN 0.359 nan 8.240 nan 0.000 0.474 48 Y N 1.583 121.898 120.300 0.026 0.000 2.392 48 Y HA 0.404 4.954 4.550 0.001 0.000 0.323 48 Y C 1.759 177.701 175.900 0.069 0.000 1.291 48 Y CA -0.982 57.223 58.100 0.174 0.000 1.345 48 Y CB 0.647 39.238 38.460 0.218 0.000 1.320 48 Y HN 0.569 nan 8.280 nan 0.000 0.518 49 T N -2.462 112.259 114.554 0.277 0.000 2.860 49 T HA 0.029 4.380 4.350 0.001 0.000 0.299 49 T C 0.489 175.269 174.700 0.133 0.000 1.045 49 T CA -0.625 61.562 62.100 0.144 0.000 1.071 49 T CB 0.643 69.589 68.868 0.130 0.000 0.985 49 T HN 0.533 nan 8.240 nan 0.000 0.537 50 D N 0.957 121.399 120.400 0.070 0.000 2.178 50 D HA -0.039 4.602 4.640 0.001 0.000 0.201 50 D C 2.287 178.607 176.300 0.033 0.000 0.980 50 D CA 1.537 55.563 54.000 0.043 0.000 0.842 50 D CB -0.708 40.103 40.800 0.019 0.000 0.948 50 D HN 0.738 nan 8.370 nan 0.000 0.472 51 A N 0.781 123.628 122.820 0.045 0.000 1.845 51 A HA -0.252 4.069 4.320 0.001 0.000 0.215 51 A C 2.049 179.652 177.584 0.031 0.000 1.195 51 A CA 1.920 53.976 52.037 0.031 0.000 0.616 51 A CB -1.026 18.005 19.000 0.051 0.000 0.832 51 A HN 0.325 nan 8.150 nan 0.000 0.443 52 N N -1.027 117.733 118.700 0.099 0.000 2.188 52 N HA -0.174 4.567 4.740 0.001 0.000 0.184 52 N C 1.902 177.379 175.510 -0.055 0.000 1.018 52 N CA 1.346 54.458 53.050 0.102 0.000 0.858 52 N CB -0.147 38.525 38.487 0.309 0.000 0.989 52 N HN 0.517 nan 8.380 nan 0.000 0.426 53 K N 0.213 120.594 120.400 -0.031 0.000 2.097 53 K HA -0.038 4.283 4.320 0.001 0.000 0.206 53 K C 0.470 176.993 176.600 -0.128 0.000 1.049 53 K CA 1.086 57.295 56.287 -0.131 0.000 0.933 53 K CB 0.182 32.682 32.500 0.001 0.000 0.717 53 K HN 0.243 nan 8.250 nan 0.000 0.442 54 N N 0.613 119.262 118.700 -0.085 0.000 2.238 54 N HA -0.034 4.707 4.740 0.001 0.000 0.222 54 N C 0.764 176.201 175.510 -0.122 0.000 1.133 54 N CA 0.161 53.155 53.050 -0.094 0.000 0.854 54 N CB 0.843 39.293 38.487 -0.062 0.000 1.041 54 N HN 0.084 nan 8.380 nan 0.000 0.510 55 K N 1.425 121.733 120.400 -0.153 0.000 2.103 55 K HA -0.104 4.217 4.320 0.001 0.000 0.207 55 K C 1.040 177.504 176.600 -0.225 0.000 1.048 55 K CA 1.589 57.754 56.287 -0.203 0.000 0.930 55 K CB -0.567 31.780 32.500 -0.255 0.000 0.716 55 K HN 0.210 nan 8.250 nan 0.000 0.444 56 G N 0.202 108.866 108.800 -0.225 0.000 2.176 56 G HA2 -0.242 3.719 3.960 0.001 0.000 0.252 56 G HA3 -0.242 3.719 3.960 0.001 0.000 0.252 56 G C -0.033 174.728 174.900 -0.232 0.000 1.024 56 G CA 0.491 45.469 45.100 -0.202 0.000 0.755 56 G HN 0.572 nan 8.290 nan 0.000 0.507 57 I N -3.443 116.928 120.570 -0.332 0.000 3.002 57 I HA 0.888 5.059 4.170 0.001 0.000 0.310 57 I C 0.076 175.926 176.117 -0.444 0.000 1.087 57 I CA -1.393 59.704 61.300 -0.339 0.000 1.017 57 I CB 1.744 39.547 38.000 -0.330 0.000 1.226 57 I HN -0.051 nan 8.210 nan 0.000 0.443 58 T N 2.695 117.056 114.554 -0.321 0.000 2.799 58 T HA 0.333 4.684 4.350 0.001 0.000 0.286 58 T C -0.886 173.650 174.700 -0.272 0.000 0.973 58 T CA 0.152 62.090 62.100 -0.270 0.000 1.035 58 T CB 0.236 69.036 68.868 -0.114 0.000 0.932 58 T HN 0.479 nan 8.240 nan 0.000 0.469 59 W N 4.227 125.445 121.300 -0.138 0.000 2.253 59 W HA 0.400 5.061 4.660 0.001 0.000 0.322 59 W C 0.903 177.265 176.519 -0.262 0.000 1.342 59 W CA -0.495 56.705 57.345 -0.242 0.000 1.218 59 W CB 0.527 29.778 29.460 -0.350 0.000 1.205 59 W HN 0.594 nan 8.180 nan 0.000 0.551 60 K N 0.349 120.782 120.400 0.056 0.000 2.617 60 K HA 0.250 4.571 4.320 0.001 0.000 0.293 60 K C 0.241 176.901 176.600 0.101 0.000 1.034 60 K CA -0.949 55.384 56.287 0.076 0.000 0.884 60 K CB 1.231 33.810 32.500 0.133 0.000 1.541 60 K HN 0.362 nan 8.250 nan 0.000 0.409 61 E N 1.116 121.466 120.200 0.249 0.000 2.086 61 E HA -0.281 4.070 4.350 0.001 0.000 0.205 61 E C 1.181 177.846 176.600 0.108 0.000 1.027 61 E CA 2.388 58.912 56.400 0.207 0.000 0.830 61 E CB -0.119 29.690 29.700 0.182 0.000 0.751 61 E HN 0.489 nan 8.360 nan 0.000 0.456 62 E N -0.027 120.226 120.200 0.087 0.000 2.038 62 E HA -0.176 4.174 4.350 0.001 0.000 0.195 62 E C 2.321 178.943 176.600 0.037 0.000 1.000 62 E CA 2.057 58.490 56.400 0.055 0.000 0.803 62 E CB -0.657 29.073 29.700 0.050 0.000 0.750 62 E HN 0.453 nan 8.360 nan 0.000 0.448 63 T N -0.713 113.878 114.554 0.061 0.000 2.857 63 T HA -0.045 4.306 4.350 0.001 0.000 0.266 63 T C 2.014 176.775 174.700 0.101 0.000 1.048 63 T CA 0.728 62.856 62.100 0.047 0.000 1.139 63 T CB -0.411 68.501 68.868 0.073 0.000 0.874 63 T HN 0.025 nan 8.240 nan 0.000 0.455 64 L N -0.292 121.032 121.223 0.169 0.000 2.083 64 L HA -0.014 4.327 4.340 0.001 0.000 0.209 64 L C 2.999 179.886 176.870 0.028 0.000 1.083 64 L CA 0.916 55.797 54.840 0.068 0.000 0.752 64 L CB -0.567 41.434 42.059 -0.096 0.000 0.899 64 L HN 0.213 nan 8.230 nan 0.000 0.433 65 M N -0.557 119.051 119.600 0.013 0.000 2.117 65 M HA -0.245 4.236 4.480 0.001 0.000 0.262 65 M C 2.173 178.446 176.300 -0.046 0.000 1.065 65 M CA 1.717 57.014 55.300 -0.004 0.000 1.114 65 M CB -0.843 31.762 32.600 0.010 0.000 1.361 65 M HN 0.310 nan 8.290 nan 0.000 0.408 66 E N -0.828 119.306 120.200 -0.110 0.000 2.046 66 E HA -0.216 4.135 4.350 0.001 0.000 0.190 66 E C 2.078 178.540 176.600 -0.231 0.000 0.982 66 E CA 0.863 57.156 56.400 -0.179 0.000 0.800 66 E CB -0.239 29.309 29.700 -0.254 0.000 0.756 66 E HN 0.405 nan 8.360 nan 0.000 0.449 67 Y N 1.530 121.513 120.300 -0.528 0.000 2.097 67 Y HA -0.230 4.321 4.550 0.002 0.000 0.282 67 Y C 1.916 177.773 175.900 -0.072 0.000 1.152 67 Y CA 1.943 59.883 58.100 -0.267 0.000 1.136 67 Y CB -0.409 38.043 38.460 -0.014 0.000 0.975 67 Y HN 0.045 nan 8.280 nan 0.000 0.498 68 L N 0.382 121.533 121.223 -0.121 0.000 2.261 68 L HA -0.210 4.131 4.340 0.001 0.000 0.216 68 L C 2.471 179.239 176.870 -0.170 0.000 1.114 68 L CA 1.719 56.441 54.840 -0.197 0.000 0.777 68 L CB -0.584 41.439 42.059 -0.060 0.000 0.910 68 L HN 0.398 nan 8.230 nan 0.000 0.440 69 E N 0.267 120.394 120.200 -0.122 0.000 2.152 69 E HA -0.159 4.192 4.350 0.001 0.000 0.192 69 E C 0.483 177.030 176.600 -0.088 0.000 0.983 69 E CA 0.574 56.927 56.400 -0.080 0.000 0.818 69 E CB 0.422 30.095 29.700 -0.045 0.000 0.758 69 E HN 0.257 nan 8.360 nan 0.000 0.467 70 N N -0.962 117.667 118.700 -0.118 0.000 3.151 70 N HA 0.100 4.840 4.740 0.001 0.000 0.219 70 N C -2.588 172.855 175.510 -0.111 0.000 1.434 70 N CA -1.058 51.938 53.050 -0.089 0.000 0.767 70 N CB 1.181 39.660 38.487 -0.014 0.000 1.564 70 N HN -0.188 nan 8.380 nan 0.000 0.612 71 P HA -0.135 nan 4.420 nan 0.000 0.215 71 P C 0.905 178.244 177.300 0.066 0.000 1.163 71 P CA 1.649 64.538 63.100 -0.352 0.000 0.894 71 P CB 0.423 31.870 31.700 -0.422 0.000 0.791 72 K N -0.465 119.961 120.400 0.043 0.000 2.283 72 K HA -0.139 4.182 4.320 0.001 0.000 0.202 72 K C 2.129 178.786 176.600 0.095 0.000 1.048 72 K CA 0.953 57.290 56.287 0.084 0.000 0.948 72 K CB -0.178 32.351 32.500 0.049 0.000 0.742 72 K HN 0.129 nan 8.250 nan 0.000 0.458 73 K N 0.123 120.581 120.400 0.097 0.000 2.076 73 K HA -0.146 4.175 4.320 0.001 0.000 0.204 73 K C 1.979 178.680 176.600 0.169 0.000 1.051 73 K CA 0.966 57.316 56.287 0.106 0.000 0.949 73 K CB -0.076 32.479 32.500 0.091 0.000 0.726 73 K HN 0.035 nan 8.250 nan 0.000 0.443 74 Y N 0.888 121.247 120.300 0.098 0.000 2.263 74 Y HA 0.083 4.633 4.550 0.001 0.000 0.292 74 Y C 0.474 176.473 175.900 0.166 0.000 1.130 74 Y CA 1.025 59.219 58.100 0.157 0.000 1.179 74 Y CB 0.461 39.092 38.460 0.285 0.000 0.998 74 Y HN -0.064 nan 8.280 nan 0.000 0.532 75 I N 1.991 122.704 120.570 0.238 0.000 2.750 75 I HA 0.263 4.434 4.170 0.001 0.000 0.279 75 I C -2.622 173.563 176.117 0.113 0.000 1.206 75 I CA -2.025 59.351 61.300 0.126 0.000 1.101 75 I CB 1.051 39.208 38.000 0.261 0.000 1.431 75 I HN -0.117 nan 8.210 nan 0.000 0.551 76 P HA 0.070 nan 4.420 nan 0.000 0.261 76 P C 1.038 178.365 177.300 0.045 0.000 1.183 76 P CA 0.974 64.101 63.100 0.045 0.000 0.761 76 P CB 0.692 32.403 31.700 0.018 0.000 0.785 77 G N 1.499 110.330 108.800 0.052 0.000 2.213 77 G HA2 -0.225 3.735 3.960 0.001 0.000 0.226 77 G HA3 -0.225 3.735 3.960 0.001 0.000 0.226 77 G C 0.531 175.475 174.900 0.073 0.000 0.992 77 G CA 0.119 45.247 45.100 0.048 0.000 0.632 77 G HN 0.752 nan 8.290 nan 0.000 0.511 78 T N 1.620 116.241 114.554 0.111 0.000 2.926 78 T HA 0.484 4.835 4.350 0.001 0.000 0.307 78 T C -0.099 174.674 174.700 0.121 0.000 1.059 78 T CA 0.403 62.596 62.100 0.155 0.000 1.122 78 T CB 0.393 69.406 68.868 0.242 0.000 0.972 78 T HN 0.176 nan 8.240 nan 0.000 0.545 79 K N 4.784 125.258 120.400 0.124 0.000 2.345 79 K HA 0.360 4.681 4.320 0.001 0.000 0.255 79 K C 0.211 176.876 176.600 0.108 0.000 0.934 79 K CA -0.784 55.554 56.287 0.085 0.000 0.801 79 K CB 1.748 34.272 32.500 0.040 0.000 1.137 79 K HN 0.574 nan 8.250 nan 0.000 0.424 80 M N 1.684 121.335 119.600 0.085 0.000 2.501 80 M HA 0.185 4.666 4.480 0.001 0.000 0.261 80 M C 0.560 176.900 176.300 0.068 0.000 1.129 80 M CA 0.701 56.049 55.300 0.080 0.000 1.126 80 M CB 0.310 32.944 32.600 0.057 0.000 1.359 80 M HN 0.624 nan 8.290 nan 0.000 0.471 81 I N -4.265 116.345 120.570 0.066 0.000 2.910 81 I HA 0.416 4.587 4.170 0.001 0.000 0.310 81 I C -0.374 175.809 176.117 0.110 0.000 1.043 81 I CA -1.482 59.871 61.300 0.088 0.000 1.053 81 I CB 0.926 38.972 38.000 0.076 0.000 1.242 81 I HN -0.147 nan 8.210 nan 0.000 0.452 82 F N 3.783 123.739 119.950 0.010 0.000 2.512 82 F HA 0.165 4.693 4.527 0.002 0.000 0.406 82 F C 0.723 176.524 175.800 0.002 0.000 0.990 82 F CA 0.459 58.459 58.000 -0.001 0.000 1.137 82 F CB 0.478 39.474 39.000 -0.006 0.000 0.960 82 F HN 0.612 nan 8.300 nan 0.000 0.533 83 A N 4.846 127.255 122.820 -0.685 0.000 2.589 83 A HA 0.655 4.975 4.320 0.001 0.000 0.283 83 A C 0.699 177.833 177.584 -0.749 0.000 1.187 83 A CA 0.320 52.009 52.037 -0.581 0.000 0.957 83 A CB -0.693 18.162 19.000 -0.242 0.000 1.175 83 A HN 1.859 nan 8.150 nan 0.000 0.532 84 G N -0.476 107.467 108.800 -1.428 0.000 2.423 84 G HA2 0.196 4.157 3.960 0.001 0.000 0.684 84 G HA3 0.196 4.157 3.960 0.001 0.000 0.684 84 G C -1.211 173.559 174.900 -0.216 0.000 1.309 84 G CA -0.653 44.016 45.100 -0.719 0.000 0.950 84 G HN 0.395 nan 8.290 nan 0.000 0.587 85 I N 1.333 121.908 120.570 0.007 0.000 2.382 85 I HA 0.285 4.456 4.170 0.001 0.000 0.286 85 I C 1.482 177.598 176.117 -0.002 0.000 1.002 85 I CA -0.677 60.651 61.300 0.048 0.000 1.135 85 I CB 1.183 39.250 38.000 0.111 0.000 1.288 85 I HN 0.977 nan 8.210 nan 0.000 0.448 86 K N 5.929 126.313 120.400 -0.027 0.000 2.031 86 K HA 0.017 4.338 4.320 0.001 0.000 0.205 86 K C 0.490 177.085 176.600 -0.009 0.000 1.049 86 K CA 0.735 57.009 56.287 -0.022 0.000 0.939 86 K CB 0.110 32.595 32.500 -0.025 0.000 0.717 86 K HN 0.310 nan 8.250 nan 0.000 0.438 87 K N 2.014 122.409 120.400 -0.009 0.000 2.412 87 K HA -0.019 4.302 4.320 0.001 0.000 0.284 87 K C 0.711 177.314 176.600 0.006 0.000 1.046 87 K CA -0.022 56.263 56.287 -0.002 0.000 0.999 87 K CB 1.100 33.597 32.500 -0.005 0.000 0.941 87 K HN 0.187 nan 8.250 nan 0.000 0.474 88 K N 2.317 122.721 120.400 0.007 0.000 2.057 88 K HA -0.158 4.163 4.320 0.001 0.000 0.207 88 K C 1.287 177.894 176.600 0.012 0.000 1.049 88 K CA 1.830 58.123 56.287 0.010 0.000 0.931 88 K CB 0.089 32.594 32.500 0.008 0.000 0.714 88 K HN 0.542 nan 8.250 nan 0.000 0.440 89 T N 1.126 115.687 114.554 0.010 0.000 2.652 89 T HA -0.220 4.131 4.350 0.001 0.000 0.267 89 T C 1.674 176.382 174.700 0.013 0.000 1.039 89 T CA 1.861 63.968 62.100 0.011 0.000 1.153 89 T CB -0.322 68.551 68.868 0.009 0.000 0.863 89 T HN 0.478 nan 8.240 nan 0.000 0.428 90 E N 0.811 121.017 120.200 0.009 0.000 2.085 90 E HA -0.199 4.151 4.350 0.001 0.000 0.194 90 E C 2.464 179.076 176.600 0.019 0.000 0.994 90 E CA 1.062 57.467 56.400 0.009 0.000 0.801 90 E CB -0.018 29.682 29.700 0.000 0.000 0.743 90 E HN 0.366 nan 8.360 nan 0.000 0.453 91 R N 0.100 120.615 120.500 0.025 0.000 2.075 91 R HA -0.121 4.220 4.340 0.001 0.000 0.232 91 R C 2.346 178.667 176.300 0.034 0.000 1.126 91 R CA 1.677 57.798 56.100 0.036 0.000 0.963 91 R CB -0.096 30.226 30.300 0.037 0.000 0.858 91 R HN 0.303 nan 8.270 nan 0.000 0.435 92 E N 0.272 120.488 120.200 0.027 0.000 2.077 92 E HA -0.191 4.160 4.350 0.001 0.000 0.193 92 E C 1.456 178.076 176.600 0.034 0.000 0.989 92 E CA 1.265 57.681 56.400 0.027 0.000 0.800 92 E CB -0.029 29.683 29.700 0.020 0.000 0.746 92 E HN 0.307 nan 8.360 nan 0.000 0.452 93 D N 0.662 121.082 120.400 0.033 0.000 2.117 93 D HA -0.127 4.514 4.640 0.001 0.000 0.198 93 D C 1.937 178.277 176.300 0.067 0.000 0.982 93 D CA 0.516 54.540 54.000 0.041 0.000 0.828 93 D CB -0.251 40.564 40.800 0.024 0.000 0.967 93 D HN 0.049 nan 8.370 nan 0.000 0.464 94 L N 0.887 122.145 121.223 0.058 0.000 2.017 94 L HA -0.097 4.244 4.340 0.001 0.000 0.208 94 L C 2.052 178.992 176.870 0.117 0.000 1.073 94 L CA 1.439 56.331 54.840 0.087 0.000 0.745 94 L CB -0.568 41.522 42.059 0.051 0.000 0.894 94 L HN 0.009 nan 8.230 nan 0.000 0.432 95 I N -0.403 120.209 120.570 0.070 0.000 2.286 95 I HA -0.280 3.891 4.170 0.001 0.000 0.248 95 I C 2.568 178.709 176.117 0.040 0.000 1.115 95 I CA 1.062 62.390 61.300 0.047 0.000 1.392 95 I CB -0.661 37.358 38.000 0.032 0.000 1.065 95 I HN 0.384 nan 8.210 nan 0.000 0.418 96 A N 0.424 123.277 122.820 0.055 0.000 1.902 96 A HA -0.289 4.032 4.320 0.001 0.000 0.217 96 A C 2.299 179.916 177.584 0.056 0.000 1.181 96 A CA 1.629 53.693 52.037 0.045 0.000 0.623 96 A CB -1.019 18.012 19.000 0.052 0.000 0.818 96 A HN 0.530 nan 8.150 nan 0.000 0.443 97 Y N 0.602 120.897 120.300 -0.009 0.000 2.145 97 Y HA -0.179 4.371 4.550 0.001 0.000 0.286 97 Y C 1.925 177.817 175.900 -0.013 0.000 1.145 97 Y CA 1.836 59.929 58.100 -0.011 0.000 1.148 97 Y CB -0.446 38.005 38.460 -0.015 0.000 0.981 97 Y HN 0.208 nan 8.280 nan 0.000 0.507 98 L N 0.382 121.502 121.223 -0.172 0.000 2.046 98 L HA -0.250 4.091 4.340 0.001 0.000 0.208 98 L C 2.644 179.388 176.870 -0.210 0.000 1.077 98 L CA 1.953 56.645 54.840 -0.246 0.000 0.747 98 L CB -0.607 41.415 42.059 -0.061 0.000 0.896 98 L HN 0.188 nan 8.230 nan 0.000 0.432 99 K N 0.517 120.844 120.400 -0.122 0.000 2.103 99 K HA -0.255 4.066 4.320 0.001 0.000 0.207 99 K C 2.197 178.727 176.600 -0.117 0.000 1.048 99 K CA 1.584 57.817 56.287 -0.090 0.000 0.930 99 K CB 0.076 32.548 32.500 -0.048 0.000 0.716 99 K HN 0.169 nan 8.250 nan 0.000 0.444 100 K N -0.216 120.088 120.400 -0.159 0.000 2.029 100 K HA -0.020 4.301 4.320 0.001 0.000 0.205 100 K C 2.031 178.505 176.600 -0.210 0.000 1.042 100 K CA 1.006 57.203 56.287 -0.151 0.000 0.949 100 K CB -0.221 32.210 32.500 -0.116 0.000 0.740 100 K HN 0.126 nan 8.250 nan 0.000 0.442 101 A N 0.899 123.480 122.820 -0.399 0.000 1.940 101 A HA -0.145 4.176 4.320 0.001 0.000 0.219 101 A C 2.069 179.515 177.584 -0.230 0.000 1.176 101 A CA 2.291 54.096 52.037 -0.387 0.000 0.631 101 A CB -1.135 17.396 19.000 -0.782 0.000 0.814 101 A HN 0.670 nan 8.150 nan 0.000 0.446 102 T N -3.548 110.878 114.554 -0.213 0.000 3.148 102 T HA 0.057 4.408 4.350 0.001 0.000 0.253 102 T C 1.055 175.703 174.700 -0.088 0.000 1.134 102 T CA 1.137 63.162 62.100 -0.125 0.000 1.051 102 T CB -0.247 68.559 68.868 -0.104 0.000 0.959 102 T HN 0.427 nan 8.240 nan 0.000 0.525 103 N N 0.231 118.876 118.700 -0.092 0.000 2.181 103 N HA 0.162 4.903 4.740 0.001 0.000 0.207 103 N C 0.267 175.744 175.510 -0.054 0.000 1.182 103 N CA -0.252 52.761 53.050 -0.063 0.000 0.893 103 N CB 0.576 39.029 38.487 -0.057 0.000 1.032 103 N HN 0.500 nan 8.380 nan 0.000 0.513 104 E N 0.000 120.161 120.200 -0.064 0.000 2.725 104 E HA 0.000 4.351 4.350 0.001 0.000 0.291 104 E CA 0.000 56.372 56.400 -0.047 0.000 0.976 104 E CB 0.000 29.670 29.700 -0.050 0.000 0.812 104 E HN 0.000 nan 8.360 nan 0.000 0.440