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_E 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 4.043 3.960 0.139 0.000 0.244 1 G C 0.000 174.896 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 D N 1.384 121.783 120.400 -0.001 0.000 2.374 2 D HA 0.212 4.935 4.640 0.139 0.000 0.240 2 D C 1.710 178.008 176.300 -0.004 0.000 1.229 2 D CA -0.268 53.730 54.000 -0.003 0.000 0.895 2 D CB 1.550 42.351 40.800 0.001 0.000 1.046 2 D HN 0.020 nan 8.370 nan 0.000 0.498 3 V N 4.066 123.972 119.914 -0.014 0.000 2.332 3 V HA -0.254 3.949 4.120 0.139 0.000 0.248 3 V C 2.353 178.441 176.094 -0.010 0.000 1.055 3 V CA 1.678 63.966 62.300 -0.020 0.000 1.038 3 V CB -0.383 31.419 31.823 -0.036 0.000 0.651 3 V HN 0.513 nan 8.190 nan 0.000 0.450 4 E N 0.402 120.598 120.200 -0.007 0.000 2.077 4 E HA -0.205 4.228 4.350 0.139 0.000 0.193 4 E C 2.217 178.824 176.600 0.011 0.000 0.989 4 E CA 1.500 57.900 56.400 0.000 0.000 0.800 4 E CB -0.169 29.530 29.700 -0.001 0.000 0.746 4 E HN 0.553 nan 8.360 nan 0.000 0.452 5 K N -0.946 119.461 120.400 0.012 0.000 2.097 5 K HA -0.022 4.381 4.320 0.139 0.000 0.205 5 K C 2.187 178.807 176.600 0.033 0.000 1.050 5 K CA 0.967 57.266 56.287 0.020 0.000 0.938 5 K CB -0.304 32.205 32.500 0.015 0.000 0.718 5 K HN 0.232 nan 8.250 nan 0.000 0.442 6 G N 2.078 110.896 108.800 0.029 0.000 2.442 6 G HA2 -0.315 3.728 3.960 0.139 0.000 0.219 6 G HA3 -0.315 3.728 3.960 0.139 0.000 0.219 6 G C 1.452 176.397 174.900 0.076 0.000 1.141 6 G CA 0.927 46.055 45.100 0.047 0.000 0.763 6 G HN 0.250 nan 8.290 nan 0.000 0.554 7 K N 0.514 120.944 120.400 0.050 0.000 2.097 7 K HA -0.056 4.347 4.320 0.139 0.000 0.206 7 K C 2.450 179.123 176.600 0.121 0.000 1.049 7 K CA 1.239 57.568 56.287 0.069 0.000 0.933 7 K CB -0.139 32.376 32.500 0.024 0.000 0.717 7 K HN 0.236 nan 8.250 nan 0.000 0.442 8 K N 0.417 120.865 120.400 0.081 0.000 2.057 8 K HA -0.078 4.326 4.320 0.139 0.000 0.206 8 K C 2.107 178.754 176.600 0.079 0.000 1.050 8 K CA 1.431 57.761 56.287 0.071 0.000 0.935 8 K CB -0.105 32.420 32.500 0.042 0.000 0.715 8 K HN 0.177 nan 8.250 nan 0.000 0.439 9 I N 0.339 120.960 120.570 0.084 0.000 2.179 9 I HA -0.278 3.975 4.170 0.139 0.000 0.242 9 I C 2.263 178.432 176.117 0.087 0.000 1.088 9 I CA 1.250 62.592 61.300 0.070 0.000 1.357 9 I CB -0.255 37.785 38.000 0.065 0.000 1.051 9 I HN 0.070 nan 8.210 nan 0.000 0.409 10 F N 1.196 121.150 119.950 0.006 0.000 2.171 10 F HA -0.201 4.311 4.527 -0.026 0.000 0.300 10 F C 2.329 178.141 175.800 0.019 0.000 1.090 10 F CA 1.450 59.458 58.000 0.013 0.000 1.293 10 F CB -0.163 38.845 39.000 0.012 0.000 1.013 10 F HN -0.241 nan 8.300 nan 0.000 0.486 11 V N 0.286 120.308 119.914 0.180 0.000 2.343 11 V HA -0.312 3.891 4.120 0.139 0.000 0.247 11 V C 2.353 178.431 176.094 -0.025 0.000 1.051 11 V CA 2.340 64.695 62.300 0.092 0.000 1.036 11 V CB -0.690 31.199 31.823 0.109 0.000 0.654 11 V HN 0.477 nan 8.190 nan 0.000 0.451 12 Q N -0.278 119.508 119.800 -0.024 0.000 2.163 12 Q HA -0.101 4.322 4.340 0.139 0.000 0.198 12 Q C 1.844 177.797 176.000 -0.079 0.000 0.954 12 Q CA 1.139 56.918 55.803 -0.040 0.000 0.851 12 Q CB 0.209 28.937 28.738 -0.017 0.000 0.928 12 Q HN 0.592 nan 8.270 nan 0.000 0.459 13 K N -1.761 118.570 120.400 -0.115 0.000 2.373 13 K HA 0.190 4.593 4.320 0.139 0.000 0.200 13 K C 1.201 177.676 176.600 -0.208 0.000 1.054 13 K CA 0.042 56.252 56.287 -0.128 0.000 1.065 13 K CB 1.065 33.516 32.500 -0.083 0.000 0.886 13 K HN 0.177 nan 8.250 nan 0.000 0.546 14 C N -0.483 118.566 119.300 -0.419 0.000 3.054 14 C HA 0.296 4.839 4.460 0.139 0.000 0.527 14 C C 2.567 177.158 174.990 -0.665 0.000 1.347 14 C CA 0.037 58.701 59.018 -0.590 0.000 2.453 14 C CB 0.045 27.191 27.740 -0.991 0.000 3.406 14 C HN 0.445 nan 8.230 nan 0.000 0.562 15 A N 2.514 124.850 122.820 -0.806 0.000 1.940 15 A HA -0.306 4.097 4.320 0.139 0.000 0.221 15 A C 2.244 179.752 177.584 -0.127 0.000 1.190 15 A CA 2.482 54.330 52.037 -0.315 0.000 0.647 15 A CB -0.792 18.163 19.000 -0.075 0.000 0.821 15 A HN 0.807 nan 8.150 nan 0.000 0.457 16 Q N -1.078 118.639 119.800 -0.138 0.000 2.297 16 Q HA -0.181 4.242 4.340 0.139 0.000 0.208 16 Q C 1.713 177.652 176.000 -0.102 0.000 0.981 16 Q CA 2.013 57.763 55.803 -0.089 0.000 0.876 16 Q CB -0.719 27.970 28.738 -0.080 0.000 0.921 16 Q HN 0.652 nan 8.270 nan 0.000 0.446 17 C N -0.483 118.718 119.300 -0.165 0.000 3.580 17 C HA 0.358 4.901 4.460 0.139 0.000 0.337 17 C C 0.355 175.091 174.990 -0.423 0.000 1.412 17 C CA -0.493 58.356 59.018 -0.282 0.000 1.797 17 C CB -0.049 27.466 27.740 -0.375 0.000 2.470 17 C HN 0.456 nan 8.230 nan 0.000 0.691 18 H N 0.715 119.770 119.070 -0.024 0.000 2.717 18 H HA 0.464 5.088 4.556 0.114 0.000 0.366 18 H C -0.333 175.130 175.328 0.225 0.000 1.132 18 H CA 0.273 56.368 56.048 0.079 0.000 1.180 18 H CB 1.975 31.807 29.762 0.117 0.000 1.678 18 H HN 0.250 nan 8.280 nan 0.000 0.537 19 T N -1.552 113.197 114.554 0.325 0.000 2.950 19 T HA 0.453 4.886 4.350 0.139 0.000 0.288 19 T C 1.057 175.880 174.700 0.204 0.000 1.035 19 T CA -0.471 61.778 62.100 0.247 0.000 1.028 19 T CB 1.464 70.409 68.868 0.127 0.000 1.109 19 T HN 0.360 nan 8.240 nan 0.000 0.514 20 V N -2.393 117.576 119.914 0.092 0.000 3.473 20 V HA 0.336 4.539 4.120 0.139 0.000 0.253 20 V C 0.184 176.336 176.094 0.095 0.000 1.340 20 V CA -0.357 61.962 62.300 0.031 0.000 1.103 20 V CB -0.827 30.891 31.823 -0.175 0.000 0.881 20 V HN 0.788 nan 8.190 nan 0.000 0.451 21 E N 2.330 122.548 120.200 0.031 0.000 2.415 21 E HA 0.219 4.652 4.350 0.139 0.000 0.262 21 E C 0.003 176.496 176.600 -0.178 0.000 1.038 21 E CA -0.070 56.307 56.400 -0.038 0.000 0.921 21 E CB 0.368 30.034 29.700 -0.056 0.000 0.950 21 E HN 0.530 nan 8.360 nan 0.000 0.438 22 K N 1.011 121.078 120.400 -0.555 0.000 2.448 22 K HA 0.175 4.578 4.320 0.139 0.000 0.278 22 K C 0.840 177.267 176.600 -0.288 0.000 1.009 22 K CA 0.871 56.693 56.287 -0.776 0.000 0.995 22 K CB -0.056 31.896 32.500 -0.913 0.000 0.917 22 K HN 0.705 nan 8.250 nan 0.000 0.481 23 G N 2.458 111.153 108.800 -0.175 0.000 2.179 23 G HA2 -0.249 3.794 3.960 0.139 0.000 0.260 23 G HA3 -0.249 3.794 3.960 0.139 0.000 0.260 23 G C 0.429 175.269 174.900 -0.098 0.000 0.977 23 G CA -0.029 45.006 45.100 -0.109 0.000 0.641 23 G HN 0.988 nan 8.290 nan 0.000 0.533 24 G N 0.053 108.800 108.800 -0.088 0.000 2.484 24 G HA2 0.413 4.456 3.960 0.139 0.000 0.235 24 G HA3 0.413 4.456 3.960 0.139 0.000 0.235 24 G C 0.351 175.189 174.900 -0.105 0.000 1.282 24 G CA 0.035 45.100 45.100 -0.058 0.000 0.857 24 G HN 0.257 nan 8.290 nan 0.000 0.571 25 K N 0.340 120.695 120.400 -0.075 0.000 2.168 25 K HA 0.182 4.585 4.320 0.139 0.000 0.258 25 K C 0.157 176.726 176.600 -0.051 0.000 1.010 25 K CA -0.340 55.883 56.287 -0.106 0.000 0.929 25 K CB 0.526 33.007 32.500 -0.032 0.000 0.998 25 K HN 0.521 nan 8.250 nan 0.000 0.479 26 H N 2.050 121.164 119.070 0.073 0.000 2.525 26 H HA 0.263 4.879 4.556 0.100 0.000 0.339 26 H C 0.403 175.777 175.328 0.077 0.000 1.109 26 H CA 0.081 56.185 56.048 0.094 0.000 1.352 26 H CB 1.216 31.107 29.762 0.214 0.000 1.461 26 H HN 0.384 nan 8.280 nan 0.000 0.533 27 K N 0.543 121.047 120.400 0.173 0.000 2.479 27 K HA 0.219 4.622 4.320 0.139 0.000 0.284 27 K C 1.538 178.199 176.600 0.101 0.000 0.968 27 K CA -0.453 55.887 56.287 0.089 0.000 1.226 27 K CB 0.146 32.655 32.500 0.016 0.000 3.370 27 K HN 0.261 nan 8.250 nan 0.000 1.103 28 T N 0.708 115.271 114.554 0.015 0.000 2.746 28 T HA -0.048 4.385 4.350 0.139 0.000 0.267 28 T C 0.911 175.646 174.700 0.059 0.000 1.039 28 T CA 1.408 63.533 62.100 0.043 0.000 1.142 28 T CB -0.276 68.579 68.868 -0.021 0.000 0.866 28 T HN 0.546 nan 8.240 nan 0.000 0.444 29 G N 1.771 110.433 108.800 -0.230 0.000 2.552 29 G HA2 0.579 4.622 3.960 0.139 0.000 0.324 29 G HA3 0.579 4.622 3.960 0.139 0.000 0.324 29 G C -2.901 171.633 174.900 -0.611 0.000 1.217 29 G CA -1.559 43.232 45.100 -0.513 0.000 0.989 29 G HN 0.032 nan 8.290 nan 0.000 0.490 30 P HA 0.085 nan 4.420 nan 0.000 0.282 30 P C -0.368 176.976 177.300 0.074 0.000 1.249 30 P CA -0.675 61.984 63.100 -0.734 0.000 0.806 30 P CB 1.288 32.266 31.700 -1.204 0.000 0.984 31 N N 2.569 121.480 118.700 0.351 0.000 2.407 31 N HA -0.031 4.793 4.740 0.139 0.000 0.250 31 N C 0.427 176.046 175.510 0.181 0.000 1.236 31 N CA 0.242 53.435 53.050 0.238 0.000 0.879 31 N CB 0.305 38.880 38.487 0.146 0.000 1.088 31 N HN 0.369 nan 8.380 nan 0.000 0.450 32 L N 2.085 123.388 121.223 0.133 0.000 2.700 32 L HA 0.104 4.527 4.340 0.139 0.000 0.234 32 L C 0.551 177.465 176.870 0.073 0.000 1.156 32 L CA -0.395 54.473 54.840 0.047 0.000 0.946 32 L CB -0.689 41.341 42.059 -0.048 0.000 1.216 32 L HN 0.590 nan 8.230 nan 0.000 0.493 33 H N 0.841 119.939 119.070 0.047 0.000 2.964 33 H HA 0.280 4.906 4.556 0.117 0.000 0.328 33 H C 1.217 176.588 175.328 0.073 0.000 1.030 33 H CA 0.916 56.992 56.048 0.046 0.000 1.445 33 H CB 0.694 30.476 29.762 0.033 0.000 1.449 33 H HN 0.278 nan 8.280 nan 0.000 0.581 34 G N 3.851 112.422 108.800 -0.382 0.000 2.136 34 G HA2 -0.326 3.717 3.960 0.139 0.000 0.242 34 G HA3 -0.326 3.717 3.960 0.139 0.000 0.242 34 G C 1.007 175.917 174.900 0.018 0.000 0.989 34 G CA 0.466 45.477 45.100 -0.148 0.000 0.682 34 G HN 0.658 nan 8.290 nan 0.000 0.522 35 L N -0.268 120.974 121.223 0.031 0.000 2.012 35 L HA 0.308 4.731 4.340 0.139 0.000 0.210 35 L C 1.520 178.417 176.870 0.046 0.000 1.073 35 L CA 1.554 56.397 54.840 0.005 0.000 0.748 35 L CB -0.416 41.540 42.059 -0.173 0.000 0.891 35 L HN 0.223 nan 8.230 nan 0.000 0.431 36 F N 0.466 120.420 119.950 0.007 0.000 2.538 36 F HA 0.409 5.011 4.527 0.124 0.000 0.371 36 F C 1.600 177.426 175.800 0.044 0.000 1.087 36 F CA 0.562 58.591 58.000 0.048 0.000 1.250 36 F CB 0.148 39.149 39.000 0.000 0.000 1.110 36 F HN 0.239 nan 8.300 nan 0.000 0.570 37 G N 2.169 111.082 108.800 0.187 0.000 2.157 37 G HA2 -0.292 3.752 3.960 0.139 0.000 0.248 37 G HA3 -0.292 3.752 3.960 0.139 0.000 0.248 37 G C 0.218 175.156 174.900 0.064 0.000 0.979 37 G CA -0.015 45.151 45.100 0.111 0.000 0.650 37 G HN 0.717 nan 8.290 nan 0.000 0.529 38 R N 0.095 120.638 120.500 0.072 0.000 2.832 38 R HA 0.617 5.040 4.340 0.139 0.000 0.271 38 R C 0.078 176.360 176.300 -0.031 0.000 0.996 38 R CA -0.951 55.174 56.100 0.041 0.000 0.977 38 R CB 0.717 31.066 30.300 0.082 0.000 1.168 38 R HN -0.033 nan 8.270 nan 0.000 0.482 39 K N 1.140 121.488 120.400 -0.086 0.000 2.168 39 K HA 0.109 4.513 4.320 0.139 0.000 0.258 39 K C -0.208 176.238 176.600 -0.257 0.000 1.010 39 K CA -0.066 56.096 56.287 -0.209 0.000 0.929 39 K CB 0.864 33.264 32.500 -0.166 0.000 0.998 39 K HN 0.822 nan 8.250 nan 0.000 0.479 40 T N -2.214 112.063 114.554 -0.462 0.000 2.932 40 T HA 0.215 4.648 4.350 0.139 0.000 0.312 40 T C 1.043 175.555 174.700 -0.313 0.000 1.071 40 T CA 0.114 61.984 62.100 -0.383 0.000 1.128 40 T CB 0.285 68.860 68.868 -0.488 0.000 0.984 40 T HN 0.752 nan 8.240 nan 0.000 0.549 41 G N 1.894 110.418 108.800 -0.459 0.000 2.305 41 G HA2 -0.220 3.823 3.960 0.139 0.000 0.287 41 G HA3 -0.220 3.823 3.960 0.139 0.000 0.287 41 G C 0.516 174.985 174.900 -0.719 0.000 1.036 41 G CA 0.268 44.554 45.100 -1.356 0.000 0.887 41 G HN 0.759 nan 8.290 nan 0.000 0.505 42 Q N -1.162 118.498 119.800 -0.233 0.000 2.219 42 Q HA 0.418 4.842 4.340 0.139 0.000 0.209 42 Q C 1.323 177.424 176.000 0.170 0.000 0.854 42 Q CA 0.566 56.366 55.803 -0.005 0.000 0.960 42 Q CB 0.943 29.683 28.738 0.003 0.000 1.116 42 Q HN 0.949 nan 8.270 nan 0.000 0.500 43 A N 3.102 126.123 122.820 0.336 0.000 2.484 43 A HA 0.329 4.732 4.320 0.139 0.000 0.268 43 A C -2.151 175.659 177.584 0.376 0.000 1.114 43 A CA -0.866 51.394 52.037 0.371 0.000 0.780 43 A CB -0.217 19.017 19.000 0.391 0.000 1.061 43 A HN -0.053 nan 8.150 nan 0.000 0.505 44 P HA 0.240 nan 4.420 nan 0.000 0.264 44 P C 1.089 178.616 177.300 0.379 0.000 1.193 44 P CA 1.817 65.080 63.100 0.272 0.000 0.763 44 P CB 0.667 32.490 31.700 0.204 0.000 0.810 45 G N 1.745 110.716 108.800 0.286 0.000 2.176 45 G HA2 -0.262 3.781 3.960 0.139 0.000 0.253 45 G HA3 -0.262 3.781 3.960 0.139 0.000 0.253 45 G C -0.218 174.771 174.900 0.149 0.000 0.979 45 G CA -0.447 44.829 45.100 0.294 0.000 0.641 45 G HN 0.517 nan 8.290 nan 0.000 0.530 46 F N 1.917 121.766 119.950 -0.169 0.000 2.495 46 F HA 0.673 5.345 4.527 0.242 0.000 0.327 46 F C 0.245 175.928 175.800 -0.195 0.000 1.103 46 F CA -0.503 57.239 58.000 -0.430 0.000 0.949 46 F CB 2.024 40.521 39.000 -0.837 0.000 1.142 46 F HN -0.051 nan 8.300 nan 0.000 0.457 47 T N 6.075 120.041 114.554 -0.980 0.000 2.762 47 T HA 0.297 4.730 4.350 0.139 0.000 0.303 47 T C -0.592 173.727 174.700 -0.636 0.000 0.977 47 T CA 0.008 61.785 62.100 -0.537 0.000 0.961 47 T CB -0.350 68.286 68.868 -0.386 0.000 0.944 47 T HN 0.371 nan 8.240 nan 0.000 0.481 48 Y N 1.587 121.824 120.300 -0.104 0.000 2.340 48 Y HA 0.399 5.023 4.550 0.123 0.000 0.327 48 Y C 1.800 177.720 175.900 0.032 0.000 1.321 48 Y CA -0.937 57.234 58.100 0.118 0.000 1.433 48 Y CB 0.526 39.113 38.460 0.213 0.000 1.373 48 Y HN 0.521 nan 8.280 nan 0.000 0.538 49 T N -2.559 112.155 114.554 0.268 0.000 2.868 49 T HA 0.070 4.503 4.350 0.139 0.000 0.292 49 T C 0.446 175.216 174.700 0.117 0.000 1.028 49 T CA -0.686 61.493 62.100 0.133 0.000 1.059 49 T CB 0.750 69.692 68.868 0.123 0.000 0.991 49 T HN 0.506 nan 8.240 nan 0.000 0.531 50 D N 0.956 121.390 120.400 0.058 0.000 2.182 50 D HA -0.046 4.677 4.640 0.139 0.000 0.201 50 D C 2.270 178.584 176.300 0.023 0.000 0.986 50 D CA 1.543 55.562 54.000 0.032 0.000 0.847 50 D CB -0.653 40.154 40.800 0.011 0.000 0.942 50 D HN 0.741 nan 8.370 nan 0.000 0.467 51 A N 0.704 123.545 122.820 0.036 0.000 1.858 51 A HA -0.239 4.164 4.320 0.139 0.000 0.216 51 A C 2.058 179.656 177.584 0.023 0.000 1.190 51 A CA 1.894 53.945 52.037 0.024 0.000 0.617 51 A CB -0.995 18.031 19.000 0.044 0.000 0.827 51 A HN 0.312 nan 8.150 nan 0.000 0.443 52 N N -0.943 117.811 118.700 0.090 0.000 2.244 52 N HA -0.168 4.655 4.740 0.139 0.000 0.183 52 N C 1.851 177.326 175.510 -0.059 0.000 1.016 52 N CA 1.313 54.417 53.050 0.090 0.000 0.866 52 N CB -0.145 38.521 38.487 0.298 0.000 0.980 52 N HN 0.522 nan 8.380 nan 0.000 0.430 53 K N 0.102 120.485 120.400 -0.029 0.000 2.147 53 K HA -0.039 4.364 4.320 0.139 0.000 0.205 53 K C 0.258 176.784 176.600 -0.122 0.000 1.049 53 K CA 1.094 57.316 56.287 -0.108 0.000 0.936 53 K CB 0.202 32.700 32.500 -0.004 0.000 0.722 53 K HN 0.283 nan 8.250 nan 0.000 0.446 54 N N 0.331 118.975 118.700 -0.094 0.000 2.238 54 N HA -0.026 4.798 4.740 0.139 0.000 0.235 54 N C 0.554 175.983 175.510 -0.135 0.000 1.209 54 N CA 0.047 53.034 53.050 -0.105 0.000 0.879 54 N CB 0.970 39.414 38.487 -0.072 0.000 1.136 54 N HN 0.042 nan 8.380 nan 0.000 0.517 55 K N 1.562 121.861 120.400 -0.168 0.000 2.152 55 K HA -0.093 4.310 4.320 0.139 0.000 0.206 55 K C 1.211 177.662 176.600 -0.249 0.000 1.048 55 K CA 1.631 57.783 56.287 -0.224 0.000 0.933 55 K CB -0.581 31.748 32.500 -0.285 0.000 0.721 55 K HN 0.249 nan 8.250 nan 0.000 0.447 56 G N 0.113 108.766 108.800 -0.245 0.000 2.153 56 G HA2 -0.288 3.755 3.960 0.139 0.000 0.252 56 G HA3 -0.288 3.755 3.960 0.139 0.000 0.252 56 G C 0.163 174.908 174.900 -0.259 0.000 0.994 56 G CA 0.623 45.590 45.100 -0.222 0.000 0.698 56 G HN 0.557 nan 8.290 nan 0.000 0.521 57 I N -2.444 117.903 120.570 -0.373 0.000 2.924 57 I HA 0.869 5.122 4.170 0.139 0.000 0.316 57 I C 0.250 176.086 176.117 -0.468 0.000 1.014 57 I CA -1.190 59.884 61.300 -0.377 0.000 1.106 57 I CB 1.419 39.188 38.000 -0.385 0.000 1.311 57 I HN -0.059 nan 8.210 nan 0.000 0.502 58 T N 2.763 117.116 114.554 -0.336 0.000 2.767 58 T HA 0.321 4.754 4.350 0.139 0.000 0.284 58 T C -0.940 173.615 174.700 -0.242 0.000 0.973 58 T CA 0.089 62.029 62.100 -0.267 0.000 0.996 58 T CB 0.209 69.011 68.868 -0.111 0.000 0.927 58 T HN 0.481 nan 8.240 nan 0.000 0.456 59 W N 4.941 126.152 121.300 -0.147 0.000 2.446 59 W HA 0.324 5.105 4.660 0.202 0.000 0.316 59 W C 0.970 177.311 176.519 -0.296 0.000 1.376 59 W CA -0.593 56.592 57.345 -0.268 0.000 1.300 59 W CB 0.412 29.644 29.460 -0.381 0.000 1.351 59 W HN 0.555 nan 8.180 nan 0.000 0.530 60 K N 0.724 121.163 120.400 0.065 0.000 2.507 60 K HA 0.335 4.739 4.320 0.139 0.000 0.284 60 K C 0.240 176.921 176.600 0.135 0.000 1.038 60 K CA -0.957 55.400 56.287 0.116 0.000 0.903 60 K CB 1.434 34.017 32.500 0.139 0.000 1.531 60 K HN 0.257 nan 8.250 nan 0.000 0.430 61 E N 1.007 121.363 120.200 0.260 0.000 2.049 61 E HA -0.244 4.189 4.350 0.139 0.000 0.198 61 E C 1.217 177.886 176.600 0.116 0.000 1.007 61 E CA 2.142 58.667 56.400 0.209 0.000 0.809 61 E CB -0.015 29.793 29.700 0.179 0.000 0.749 61 E HN 0.480 nan 8.360 nan 0.000 0.450 62 E N -0.239 120.020 120.200 0.097 0.000 2.049 62 E HA -0.197 4.236 4.350 0.139 0.000 0.198 62 E C 2.275 178.908 176.600 0.055 0.000 1.007 62 E CA 2.097 58.536 56.400 0.066 0.000 0.809 62 E CB -0.607 29.130 29.700 0.061 0.000 0.749 62 E HN 0.427 nan 8.360 nan 0.000 0.450 63 T N -0.705 113.901 114.554 0.087 0.000 2.777 63 T HA -0.081 4.352 4.350 0.139 0.000 0.266 63 T C 2.034 176.809 174.700 0.124 0.000 1.040 63 T CA 0.890 63.050 62.100 0.100 0.000 1.141 63 T CB -0.479 68.469 68.868 0.134 0.000 0.868 63 T HN 0.034 nan 8.240 nan 0.000 0.444 64 L N -0.319 121.018 121.223 0.190 0.000 2.046 64 L HA -0.033 4.391 4.340 0.139 0.000 0.208 64 L C 3.062 179.946 176.870 0.023 0.000 1.077 64 L CA 1.008 55.895 54.840 0.078 0.000 0.747 64 L CB -0.577 41.432 42.059 -0.083 0.000 0.896 64 L HN 0.208 nan 8.230 nan 0.000 0.432 65 M N -0.514 119.093 119.600 0.012 0.000 2.106 65 M HA -0.271 4.292 4.480 0.139 0.000 0.259 65 M C 2.170 178.436 176.300 -0.058 0.000 1.068 65 M CA 1.741 57.036 55.300 -0.009 0.000 1.100 65 M CB -0.958 31.647 32.600 0.009 0.000 1.351 65 M HN 0.306 nan 8.290 nan 0.000 0.404 66 E N -1.079 119.046 120.200 -0.124 0.000 2.072 66 E HA -0.218 4.215 4.350 0.139 0.000 0.190 66 E C 2.049 178.478 176.600 -0.285 0.000 0.982 66 E CA 0.866 57.144 56.400 -0.204 0.000 0.803 66 E CB -0.159 29.382 29.700 -0.264 0.000 0.755 66 E HN 0.444 nan 8.360 nan 0.000 0.453 67 Y N 1.392 121.339 120.300 -0.588 0.000 2.097 67 Y HA -0.223 4.399 4.550 0.121 0.000 0.282 67 Y C 1.932 177.774 175.900 -0.097 0.000 1.152 67 Y CA 1.718 59.622 58.100 -0.327 0.000 1.136 67 Y CB -0.409 38.024 38.460 -0.045 0.000 0.975 67 Y HN 0.018 nan 8.280 nan 0.000 0.498 68 L N 0.314 121.431 121.223 -0.177 0.000 2.191 68 L HA -0.200 4.223 4.340 0.139 0.000 0.212 68 L C 2.522 179.283 176.870 -0.182 0.000 1.103 68 L CA 1.765 56.466 54.840 -0.232 0.000 0.769 68 L CB -0.562 41.444 42.059 -0.088 0.000 0.908 68 L HN 0.375 nan 8.230 nan 0.000 0.438 69 E N 0.308 120.431 120.200 -0.128 0.000 2.106 69 E HA -0.191 4.242 4.350 0.139 0.000 0.192 69 E C 0.578 177.126 176.600 -0.087 0.000 0.984 69 E CA 0.780 57.130 56.400 -0.083 0.000 0.806 69 E CB 0.365 30.036 29.700 -0.049 0.000 0.750 69 E HN 0.257 nan 8.360 nan 0.000 0.458 70 N N -0.897 117.740 118.700 -0.106 0.000 2.969 70 N HA 0.116 4.939 4.740 0.139 0.000 0.230 70 N C -2.574 172.890 175.510 -0.078 0.000 1.397 70 N CA -1.202 51.803 53.050 -0.074 0.000 0.762 70 N CB 1.255 39.737 38.487 -0.009 0.000 1.495 70 N HN -0.172 nan 8.380 nan 0.000 0.583 71 P HA -0.155 nan 4.420 nan 0.000 0.214 71 P C 0.947 178.312 177.300 0.110 0.000 1.169 71 P CA 1.716 64.649 63.100 -0.278 0.000 0.908 71 P CB 0.415 31.866 31.700 -0.416 0.000 0.791 72 K N -0.394 120.048 120.400 0.070 0.000 2.209 72 K HA -0.164 4.239 4.320 0.139 0.000 0.204 72 K C 2.143 178.811 176.600 0.112 0.000 1.048 72 K CA 1.092 57.441 56.287 0.104 0.000 0.940 72 K CB -0.227 32.310 32.500 0.062 0.000 0.729 72 K HN 0.140 nan 8.250 nan 0.000 0.451 73 K N 0.134 120.601 120.400 0.112 0.000 2.062 73 K HA -0.159 4.244 4.320 0.139 0.000 0.205 73 K C 1.997 178.706 176.600 0.182 0.000 1.051 73 K CA 0.972 57.328 56.287 0.116 0.000 0.941 73 K CB -0.104 32.455 32.500 0.098 0.000 0.719 73 K HN 0.031 nan 8.250 nan 0.000 0.440 74 Y N 0.850 121.214 120.300 0.107 0.000 2.263 74 Y HA 0.090 4.720 4.550 0.134 0.000 0.292 74 Y C 0.391 176.386 175.900 0.158 0.000 1.130 74 Y CA 1.004 59.199 58.100 0.159 0.000 1.179 74 Y CB 0.474 39.111 38.460 0.295 0.000 0.998 74 Y HN -0.058 nan 8.280 nan 0.000 0.532 75 I N 3.147 123.861 120.570 0.240 0.000 2.782 75 I HA 0.241 4.495 4.170 0.139 0.000 0.279 75 I C -2.570 173.615 176.117 0.113 0.000 1.247 75 I CA -2.060 59.311 61.300 0.118 0.000 1.062 75 I CB 1.141 39.276 38.000 0.225 0.000 1.421 75 I HN -0.116 nan 8.210 nan 0.000 0.558 76 P HA 0.048 nan 4.420 nan 0.000 0.266 76 P C 0.979 178.308 177.300 0.049 0.000 1.195 76 P CA 1.002 64.133 63.100 0.052 0.000 0.768 76 P CB 1.060 32.775 31.700 0.026 0.000 0.838 77 G N 1.047 109.879 108.800 0.053 0.000 2.213 77 G HA2 -0.232 3.811 3.960 0.139 0.000 0.236 77 G HA3 -0.232 3.811 3.960 0.139 0.000 0.236 77 G C 0.467 175.411 174.900 0.073 0.000 0.991 77 G CA 0.287 45.416 45.100 0.047 0.000 0.629 77 G HN 0.827 nan 8.290 nan 0.000 0.517 78 T N 1.759 116.380 114.554 0.112 0.000 2.930 78 T HA 0.482 4.915 4.350 0.139 0.000 0.306 78 T C -0.095 174.681 174.700 0.127 0.000 1.045 78 T CA 0.384 62.578 62.100 0.157 0.000 1.134 78 T CB 0.359 69.373 68.868 0.244 0.000 0.961 78 T HN 0.187 nan 8.240 nan 0.000 0.545 79 K N 4.978 125.455 120.400 0.129 0.000 2.376 79 K HA 0.358 4.761 4.320 0.139 0.000 0.257 79 K C 0.221 176.890 176.600 0.115 0.000 0.939 79 K CA -0.775 55.567 56.287 0.091 0.000 0.809 79 K CB 1.711 34.237 32.500 0.043 0.000 1.121 79 K HN 0.575 nan 8.250 nan 0.000 0.425 80 M N 1.677 121.332 119.600 0.092 0.000 2.514 80 M HA 0.179 4.742 4.480 0.139 0.000 0.258 80 M C 0.573 176.916 176.300 0.071 0.000 1.119 80 M CA 0.688 56.040 55.300 0.087 0.000 1.111 80 M CB 0.255 32.892 32.600 0.061 0.000 1.390 80 M HN 0.627 nan 8.290 nan 0.000 0.475 81 I N -5.288 115.326 120.570 0.073 0.000 3.145 81 I HA 0.431 4.684 4.170 0.139 0.000 0.313 81 I C -0.505 175.684 176.117 0.120 0.000 1.122 81 I CA -1.521 59.837 61.300 0.096 0.000 0.987 81 I CB 1.009 39.060 38.000 0.084 0.000 1.236 81 I HN -0.206 nan 8.210 nan 0.000 0.453 82 F N 3.181 123.140 119.950 0.015 0.000 2.500 82 F HA 0.164 4.771 4.527 0.132 0.000 0.409 82 F C 0.720 176.525 175.800 0.009 0.000 0.982 82 F CA 0.841 58.846 58.000 0.008 0.000 1.163 82 F CB 0.525 39.527 39.000 0.003 0.000 0.942 82 F HN 0.613 nan 8.300 nan 0.000 0.535 83 A N 4.503 126.874 122.820 -0.748 0.000 2.635 83 A HA 0.643 5.046 4.320 0.139 0.000 0.279 83 A C 0.583 177.707 177.584 -0.766 0.000 1.122 83 A CA 0.344 52.022 52.037 -0.599 0.000 0.965 83 A CB -0.562 18.287 19.000 -0.253 0.000 1.221 83 A HN 1.881 nan 8.150 nan 0.000 0.566 84 G N -0.370 107.579 108.800 -1.418 0.000 2.406 84 G HA2 0.235 4.278 3.960 0.139 0.000 0.680 84 G HA3 0.235 4.278 3.960 0.139 0.000 0.680 84 G C -1.199 173.572 174.900 -0.215 0.000 1.338 84 G CA -0.708 43.972 45.100 -0.700 0.000 0.941 84 G HN 0.398 nan 8.290 nan 0.000 0.633 85 I N 1.467 122.048 120.570 0.018 0.000 2.355 85 I HA 0.336 4.590 4.170 0.139 0.000 0.288 85 I C 1.343 177.460 176.117 -0.001 0.000 0.999 85 I CA -0.573 60.759 61.300 0.053 0.000 1.163 85 I CB 1.115 39.186 38.000 0.119 0.000 1.316 85 I HN 0.905 nan 8.210 nan 0.000 0.454 86 K N 5.494 125.877 120.400 -0.029 0.000 1.984 86 K HA -0.088 4.315 4.320 0.139 0.000 0.209 86 K C 0.957 177.550 176.600 -0.011 0.000 1.046 86 K CA 1.082 57.353 56.287 -0.026 0.000 0.934 86 K CB 0.149 32.628 32.500 -0.035 0.000 0.717 86 K HN 0.426 nan 8.250 nan 0.000 0.438 87 K N 2.016 122.410 120.400 -0.011 0.000 2.419 87 K HA -0.091 4.312 4.320 0.139 0.000 0.282 87 K C 0.774 177.378 176.600 0.007 0.000 1.056 87 K CA 0.169 56.455 56.287 -0.002 0.000 1.035 87 K CB 0.669 33.167 32.500 -0.004 0.000 0.921 87 K HN 0.105 nan 8.250 nan 0.000 0.472 88 K N 2.972 123.376 120.400 0.008 0.000 2.152 88 K HA -0.172 4.231 4.320 0.139 0.000 0.206 88 K C 1.016 177.625 176.600 0.014 0.000 1.048 88 K CA 1.963 58.257 56.287 0.012 0.000 0.933 88 K CB 0.126 32.632 32.500 0.009 0.000 0.721 88 K HN 0.673 nan 8.250 nan 0.000 0.447 89 T N 1.245 115.806 114.554 0.012 0.000 2.674 89 T HA -0.125 4.308 4.350 0.139 0.000 0.265 89 T C 1.410 176.120 174.700 0.017 0.000 1.039 89 T CA 1.720 63.828 62.100 0.014 0.000 1.150 89 T CB -0.172 68.703 68.868 0.011 0.000 0.864 89 T HN 0.428 nan 8.240 nan 0.000 0.427 90 E N 0.797 121.006 120.200 0.015 0.000 2.077 90 E HA -0.112 4.321 4.350 0.139 0.000 0.193 90 E C 2.566 179.183 176.600 0.029 0.000 0.989 90 E CA 0.816 57.227 56.400 0.018 0.000 0.800 90 E CB -0.132 29.575 29.700 0.012 0.000 0.746 90 E HN 0.368 nan 8.360 nan 0.000 0.452 91 R N 0.908 121.427 120.500 0.033 0.000 2.091 91 R HA -0.165 4.258 4.340 0.139 0.000 0.238 91 R C 2.232 178.555 176.300 0.038 0.000 1.136 91 R CA 1.446 57.571 56.100 0.042 0.000 0.959 91 R CB -0.171 30.153 30.300 0.040 0.000 0.856 91 R HN 0.261 nan 8.270 nan 0.000 0.437 92 E N 0.275 120.493 120.200 0.031 0.000 2.051 92 E HA -0.178 4.256 4.350 0.139 0.000 0.192 92 E C 1.556 178.179 176.600 0.038 0.000 0.991 92 E CA 1.310 57.727 56.400 0.029 0.000 0.799 92 E CB -0.010 29.703 29.700 0.023 0.000 0.748 92 E HN 0.299 nan 8.360 nan 0.000 0.449 93 D N 0.647 121.070 120.400 0.038 0.000 2.097 93 D HA -0.142 4.581 4.640 0.139 0.000 0.197 93 D C 1.939 178.286 176.300 0.079 0.000 0.984 93 D CA 0.554 54.583 54.000 0.048 0.000 0.826 93 D CB -0.312 40.507 40.800 0.031 0.000 0.973 93 D HN 0.037 nan 8.370 nan 0.000 0.460 94 L N 0.881 122.147 121.223 0.073 0.000 2.012 94 L HA -0.114 4.309 4.340 0.139 0.000 0.210 94 L C 2.095 179.036 176.870 0.117 0.000 1.073 94 L CA 1.454 56.357 54.840 0.106 0.000 0.748 94 L CB -0.555 41.545 42.059 0.068 0.000 0.891 94 L HN 0.019 nan 8.230 nan 0.000 0.431 95 I N -0.639 119.971 120.570 0.067 0.000 2.394 95 I HA -0.265 3.988 4.170 0.139 0.000 0.251 95 I C 2.515 178.650 176.117 0.031 0.000 1.136 95 I CA 1.015 62.338 61.300 0.038 0.000 1.425 95 I CB -0.562 37.454 38.000 0.028 0.000 1.079 95 I HN 0.370 nan 8.210 nan 0.000 0.425 96 A N 0.288 123.140 122.820 0.054 0.000 1.898 96 A HA -0.274 4.129 4.320 0.139 0.000 0.216 96 A C 2.284 179.906 177.584 0.063 0.000 1.181 96 A CA 1.470 53.535 52.037 0.048 0.000 0.620 96 A CB -0.931 18.103 19.000 0.056 0.000 0.819 96 A HN 0.520 nan 8.150 nan 0.000 0.442 97 Y N 0.651 120.947 120.300 -0.006 0.000 2.181 97 Y HA -0.137 4.497 4.550 0.140 0.000 0.288 97 Y C 1.879 177.772 175.900 -0.011 0.000 1.146 97 Y CA 1.667 59.761 58.100 -0.009 0.000 1.164 97 Y CB -0.440 38.014 38.460 -0.012 0.000 0.982 97 Y HN 0.204 nan 8.280 nan 0.000 0.515 98 L N 0.329 121.399 121.223 -0.255 0.000 2.046 98 L HA -0.248 4.175 4.340 0.139 0.000 0.208 98 L C 2.636 179.358 176.870 -0.246 0.000 1.077 98 L CA 1.954 56.601 54.840 -0.322 0.000 0.747 98 L CB -0.650 41.339 42.059 -0.117 0.000 0.896 98 L HN 0.139 nan 8.230 nan 0.000 0.432 99 K N 0.366 120.684 120.400 -0.137 0.000 2.074 99 K HA -0.272 4.131 4.320 0.139 0.000 0.209 99 K C 2.231 178.763 176.600 -0.113 0.000 1.048 99 K CA 1.740 57.971 56.287 -0.094 0.000 0.926 99 K CB 0.027 32.499 32.500 -0.047 0.000 0.713 99 K HN 0.147 nan 8.250 nan 0.000 0.444 100 K N -0.467 119.846 120.400 -0.144 0.000 2.005 100 K HA -0.027 4.376 4.320 0.139 0.000 0.206 100 K C 2.057 178.550 176.600 -0.179 0.000 1.044 100 K CA 0.961 57.174 56.287 -0.124 0.000 0.942 100 K CB -0.177 32.280 32.500 -0.070 0.000 0.727 100 K HN 0.161 nan 8.250 nan 0.000 0.439 101 A N 0.914 123.523 122.820 -0.352 0.000 1.908 101 A HA -0.172 4.231 4.320 0.139 0.000 0.218 101 A C 2.113 179.566 177.584 -0.218 0.000 1.181 101 A CA 2.495 54.325 52.037 -0.345 0.000 0.627 101 A CB -1.210 17.357 19.000 -0.722 0.000 0.818 101 A HN 0.659 nan 8.150 nan 0.000 0.445 102 T N -2.992 111.432 114.554 -0.216 0.000 3.085 102 T HA -0.028 4.405 4.350 0.139 0.000 0.263 102 T C 1.166 175.812 174.700 -0.089 0.000 1.127 102 T CA 1.295 63.317 62.100 -0.130 0.000 1.103 102 T CB -0.379 68.419 68.868 -0.116 0.000 0.921 102 T HN 0.425 nan 8.240 nan 0.000 0.510 103 N N 1.139 119.785 118.700 -0.090 0.000 2.268 103 N HA 0.131 4.954 4.740 0.139 0.000 0.204 103 N C 0.150 175.629 175.510 -0.051 0.000 1.124 103 N CA -0.136 52.878 53.050 -0.060 0.000 0.838 103 N CB -0.211 38.243 38.487 -0.055 0.000 0.994 103 N HN 0.633 nan 8.380 nan 0.000 0.489 104 E N 0.000 120.165 120.200 -0.059 0.000 2.725 104 E HA 0.000 4.433 4.350 0.139 0.000 0.291 104 E CA 0.000 56.375 56.400 -0.042 0.000 0.976 104 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 104 E HN 0.000 nan 8.360 nan 0.000 0.440