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_C 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.104 45.100 0.006 0.000 0.502 2 D N 1.293 121.694 120.400 0.002 0.000 2.380 2 D HA 0.254 4.894 4.640 0.000 0.000 0.230 2 D C 1.685 177.984 176.300 -0.002 0.000 1.154 2 D CA -0.344 53.656 54.000 -0.001 0.000 0.859 2 D CB 1.795 42.597 40.800 0.003 0.000 1.045 2 D HN 0.019 nan 8.370 nan 0.000 0.495 3 V N 4.159 124.066 119.914 -0.012 0.000 2.392 3 V HA -0.248 3.872 4.120 0.000 0.000 0.249 3 V C 2.298 178.386 176.094 -0.010 0.000 1.059 3 V CA 1.624 63.913 62.300 -0.019 0.000 1.051 3 V CB -0.359 31.444 31.823 -0.035 0.000 0.658 3 V HN 0.521 nan 8.190 nan 0.000 0.455 4 E N 0.331 120.527 120.200 -0.005 0.000 2.047 4 E HA -0.165 4.185 4.350 0.000 0.000 0.191 4 E C 2.296 178.904 176.600 0.013 0.000 0.987 4 E CA 1.166 57.567 56.400 0.001 0.000 0.799 4 E CB -0.143 29.558 29.700 0.001 0.000 0.752 4 E HN 0.424 nan 8.360 nan 0.000 0.449 5 K N -0.488 119.921 120.400 0.014 0.000 2.026 5 K HA -0.061 4.259 4.320 0.000 0.000 0.208 5 K C 2.246 178.867 176.600 0.034 0.000 1.048 5 K CA 1.255 57.555 56.287 0.021 0.000 0.929 5 K CB -0.903 31.607 32.500 0.016 0.000 0.713 5 K HN 0.281 nan 8.250 nan 0.000 0.439 6 G N 2.266 111.086 108.800 0.033 0.000 2.469 6 G HA2 -0.319 3.641 3.960 0.000 0.000 0.220 6 G HA3 -0.319 3.641 3.960 0.000 0.000 0.220 6 G C 1.651 176.601 174.900 0.084 0.000 1.136 6 G CA 1.162 46.294 45.100 0.052 0.000 0.759 6 G HN 0.359 nan 8.290 nan 0.000 0.562 7 K N 0.529 120.963 120.400 0.056 0.000 2.026 7 K HA -0.082 4.238 4.320 0.000 0.000 0.208 7 K C 2.488 179.163 176.600 0.125 0.000 1.048 7 K CA 1.410 57.741 56.287 0.073 0.000 0.929 7 K CB -0.181 32.335 32.500 0.026 0.000 0.713 7 K HN 0.231 nan 8.250 nan 0.000 0.439 8 K N 0.451 120.900 120.400 0.082 0.000 2.057 8 K HA -0.115 4.205 4.320 0.000 0.000 0.207 8 K C 2.126 178.774 176.600 0.080 0.000 1.049 8 K CA 1.677 58.007 56.287 0.072 0.000 0.931 8 K CB -0.182 32.344 32.500 0.043 0.000 0.714 8 K HN 0.194 nan 8.250 nan 0.000 0.440 9 I N 0.289 120.909 120.570 0.083 0.000 2.163 9 I HA -0.293 3.877 4.170 0.000 0.000 0.243 9 I C 2.248 178.415 176.117 0.082 0.000 1.085 9 I CA 1.251 62.591 61.300 0.067 0.000 1.347 9 I CB -0.318 37.720 38.000 0.064 0.000 1.044 9 I HN 0.060 nan 8.210 nan 0.000 0.408 10 F N 1.880 121.833 119.950 0.005 0.000 2.065 10 F HA -0.271 4.257 4.527 0.000 0.000 0.298 10 F C 2.552 178.364 175.800 0.019 0.000 1.112 10 F CA 2.379 60.385 58.000 0.011 0.000 1.212 10 F CB -0.485 38.521 39.000 0.009 0.000 0.975 10 F HN -0.036 nan 8.300 nan 0.000 0.476 11 V N -1.012 119.029 119.914 0.212 0.000 2.392 11 V HA -0.330 3.790 4.120 0.000 0.000 0.249 11 V C 2.083 178.166 176.094 -0.019 0.000 1.059 11 V CA 2.345 64.709 62.300 0.107 0.000 1.051 11 V CB -1.337 30.563 31.823 0.129 0.000 0.658 11 V HN 0.647 nan 8.190 nan 0.000 0.455 12 Q N -0.108 119.681 119.800 -0.019 0.000 2.398 12 Q HA -0.004 4.336 4.340 0.000 0.000 0.204 12 Q C 1.857 177.815 176.000 -0.070 0.000 0.932 12 Q CA 0.942 56.724 55.803 -0.034 0.000 0.916 12 Q CB 0.223 28.954 28.738 -0.011 0.000 1.024 12 Q HN 0.748 nan 8.270 nan 0.000 0.504 13 K N -2.039 118.291 120.400 -0.117 0.000 2.491 13 K HA 0.183 4.503 4.320 0.000 0.000 0.211 13 K C 1.176 177.656 176.600 -0.200 0.000 1.210 13 K CA 0.149 56.361 56.287 -0.125 0.000 1.003 13 K CB 1.106 33.555 32.500 -0.085 0.000 1.009 13 K HN 0.153 nan 8.250 nan 0.000 0.577 14 C N -0.317 118.740 119.300 -0.404 0.000 2.878 14 C HA 0.313 4.773 4.460 0.000 0.000 0.490 14 C C 2.546 177.198 174.990 -0.563 0.000 1.339 14 C CA 0.069 58.763 59.018 -0.539 0.000 2.353 14 C CB 0.046 27.192 27.740 -0.990 0.000 3.174 14 C HN 0.428 nan 8.230 nan 0.000 0.569 15 A N 2.637 125.043 122.820 -0.690 0.000 1.940 15 A HA -0.310 4.010 4.320 0.000 0.000 0.221 15 A C 2.259 179.786 177.584 -0.094 0.000 1.190 15 A CA 2.548 54.435 52.037 -0.250 0.000 0.647 15 A CB -0.782 18.188 19.000 -0.051 0.000 0.821 15 A HN 0.799 nan 8.150 nan 0.000 0.457 16 Q N -0.928 118.807 119.800 -0.108 0.000 2.234 16 Q HA -0.184 4.156 4.340 0.000 0.000 0.206 16 Q C 1.768 177.721 176.000 -0.078 0.000 0.980 16 Q CA 2.050 57.813 55.803 -0.067 0.000 0.869 16 Q CB -0.824 27.878 28.738 -0.061 0.000 0.912 16 Q HN 0.668 nan 8.270 nan 0.000 0.436 17 C N -0.410 118.810 119.300 -0.133 0.000 3.580 17 C HA 0.368 4.828 4.460 0.000 0.000 0.337 17 C C 0.436 175.199 174.990 -0.378 0.000 1.412 17 C CA -0.526 58.344 59.018 -0.246 0.000 1.797 17 C CB -0.158 27.377 27.740 -0.342 0.000 2.470 17 C HN 0.442 nan 8.230 nan 0.000 0.691 18 H N 0.677 119.739 119.070 -0.013 0.000 2.768 18 H HA 0.476 5.032 4.556 -0.000 0.000 0.371 18 H C -0.353 175.105 175.328 0.218 0.000 1.151 18 H CA 0.285 56.384 56.048 0.085 0.000 1.165 18 H CB 2.060 31.891 29.762 0.115 0.000 1.722 18 H HN 0.249 nan 8.280 nan 0.000 0.543 19 T N -1.612 113.141 114.554 0.332 0.000 2.942 19 T HA 0.470 4.820 4.350 0.000 0.000 0.289 19 T C 0.972 175.796 174.700 0.206 0.000 1.044 19 T CA -0.410 61.837 62.100 0.245 0.000 1.023 19 T CB 1.496 70.440 68.868 0.128 0.000 1.123 19 T HN 0.382 nan 8.240 nan 0.000 0.512 20 V N -2.536 117.436 119.914 0.098 0.000 3.431 20 V HA 0.312 4.432 4.120 0.000 0.000 0.255 20 V C 0.723 176.872 176.094 0.091 0.000 1.403 20 V CA -0.127 62.198 62.300 0.041 0.000 1.101 20 V CB -0.431 31.301 31.823 -0.151 0.000 0.891 20 V HN 0.999 nan 8.190 nan 0.000 0.446 21 E N 2.595 122.812 120.200 0.028 0.000 2.415 21 E HA 0.015 4.365 4.350 0.000 0.000 0.262 21 E C -0.121 176.383 176.600 -0.159 0.000 1.038 21 E CA -0.400 55.979 56.400 -0.034 0.000 0.921 21 E CB 0.976 30.646 29.700 -0.050 0.000 0.950 21 E HN 0.556 nan 8.360 nan 0.000 0.438 22 K N 0.897 121.001 120.400 -0.493 0.000 2.447 22 K HA 0.076 4.396 4.320 0.000 0.000 0.281 22 K C 0.814 177.247 176.600 -0.278 0.000 1.031 22 K CA 1.098 56.945 56.287 -0.732 0.000 1.019 22 K CB -0.269 31.723 32.500 -0.846 0.000 0.918 22 K HN 0.814 nan 8.250 nan 0.000 0.476 23 G N 2.671 111.367 108.800 -0.173 0.000 2.199 23 G HA2 -0.254 3.706 3.960 0.000 0.000 0.254 23 G HA3 -0.254 3.706 3.960 0.000 0.000 0.254 23 G C 0.462 175.305 174.900 -0.095 0.000 0.982 23 G CA -0.059 44.975 45.100 -0.109 0.000 0.632 23 G HN 0.985 nan 8.290 nan 0.000 0.529 24 G N 0.820 109.570 108.800 -0.082 0.000 2.368 24 G HA2 0.367 4.327 3.960 0.000 0.000 0.233 24 G HA3 0.367 4.327 3.960 0.000 0.000 0.233 24 G C 0.434 175.281 174.900 -0.090 0.000 1.267 24 G CA 0.277 45.347 45.100 -0.050 0.000 0.873 24 G HN 0.379 nan 8.290 nan 0.000 0.539 25 K N 0.962 121.322 120.400 -0.066 0.000 2.168 25 K HA 0.159 4.479 4.320 0.000 0.000 0.258 25 K C 0.272 176.845 176.600 -0.046 0.000 1.010 25 K CA -0.382 55.849 56.287 -0.094 0.000 0.929 25 K CB 0.521 33.006 32.500 -0.025 0.000 0.998 25 K HN 0.542 nan 8.250 nan 0.000 0.479 26 H N 1.692 120.812 119.070 0.085 0.000 2.562 26 H HA 0.213 4.770 4.556 0.000 0.000 0.352 26 H C 0.484 175.869 175.328 0.094 0.000 1.125 26 H CA 0.321 56.442 56.048 0.122 0.000 1.379 26 H CB 1.070 30.973 29.762 0.236 0.000 1.464 26 H HN 0.380 nan 8.280 nan 0.000 0.563 27 K N 0.370 120.897 120.400 0.213 0.000 1.908 27 K HA 0.213 4.533 4.320 0.000 0.000 0.286 27 K C 1.538 178.210 176.600 0.121 0.000 0.951 27 K CA -0.554 55.798 56.287 0.109 0.000 0.966 27 K CB 0.138 32.661 32.500 0.038 0.000 3.230 27 K HN 0.258 nan 8.250 nan 0.000 1.118 28 T N 0.755 115.332 114.554 0.037 0.000 2.720 28 T HA -0.087 4.263 4.350 0.000 0.000 0.268 28 T C 0.911 175.679 174.700 0.114 0.000 1.037 28 T CA 1.577 63.712 62.100 0.058 0.000 1.144 28 T CB -0.277 68.587 68.868 -0.006 0.000 0.864 28 T HN 0.575 nan 8.240 nan 0.000 0.444 29 G N 1.470 110.189 108.800 -0.136 0.000 2.597 29 G HA2 0.590 4.550 3.960 0.000 0.000 0.317 29 G HA3 0.590 4.550 3.960 0.000 0.000 0.317 29 G C -2.903 171.697 174.900 -0.502 0.000 1.230 29 G CA -1.577 43.285 45.100 -0.396 0.000 0.996 29 G HN 0.013 nan 8.290 nan 0.000 0.490 30 P HA 0.069 nan 4.420 nan 0.000 0.276 30 P C -0.469 176.902 177.300 0.118 0.000 1.244 30 P CA -0.623 62.098 63.100 -0.632 0.000 0.801 30 P CB 1.149 32.215 31.700 -1.056 0.000 1.006 31 N N 1.922 120.810 118.700 0.312 0.000 2.492 31 N HA 0.013 4.753 4.740 0.000 0.000 0.262 31 N C 0.528 176.141 175.510 0.172 0.000 1.202 31 N CA 0.015 53.188 53.050 0.206 0.000 0.926 31 N CB 0.307 38.842 38.487 0.080 0.000 1.078 31 N HN 0.350 nan 8.380 nan 0.000 0.454 32 L N 2.205 123.511 121.223 0.139 0.000 2.628 32 L HA 0.094 4.434 4.340 0.000 0.000 0.229 32 L C 0.605 177.518 176.870 0.072 0.000 1.137 32 L CA -0.382 54.494 54.840 0.060 0.000 0.909 32 L CB -0.706 41.340 42.059 -0.022 0.000 1.137 32 L HN 0.602 nan 8.230 nan 0.000 0.470 33 H N 0.952 120.046 119.070 0.041 0.000 2.964 33 H HA 0.252 4.808 4.556 0.000 0.000 0.328 33 H C 1.229 176.596 175.328 0.066 0.000 1.030 33 H CA 0.867 56.937 56.048 0.036 0.000 1.445 33 H CB 0.662 30.436 29.762 0.021 0.000 1.449 33 H HN 0.281 nan 8.280 nan 0.000 0.581 34 G N 3.915 112.408 108.800 -0.512 0.000 2.147 34 G HA2 -0.331 3.629 3.960 0.000 0.000 0.244 34 G HA3 -0.331 3.629 3.960 0.000 0.000 0.244 34 G C 0.991 175.892 174.900 0.001 0.000 1.005 34 G CA 0.497 45.459 45.100 -0.231 0.000 0.713 34 G HN 0.670 nan 8.290 nan 0.000 0.515 35 L N -0.318 120.931 121.223 0.043 0.000 2.012 35 L HA 0.302 4.642 4.340 0.000 0.000 0.210 35 L C 1.524 178.454 176.870 0.100 0.000 1.073 35 L CA 1.490 56.365 54.840 0.058 0.000 0.748 35 L CB -0.436 41.579 42.059 -0.073 0.000 0.891 35 L HN 0.210 nan 8.230 nan 0.000 0.431 36 F N 0.642 120.591 119.950 -0.002 0.000 2.578 36 F HA 0.399 4.927 4.527 0.001 0.000 0.381 36 F C 1.613 177.433 175.800 0.035 0.000 1.069 36 F CA 0.639 58.660 58.000 0.035 0.000 1.231 36 F CB -0.003 38.993 39.000 -0.007 0.000 1.086 36 F HN 0.266 nan 8.300 nan 0.000 0.564 37 G N 2.420 111.316 108.800 0.161 0.000 2.213 37 G HA2 -0.285 3.675 3.960 0.000 0.000 0.236 37 G HA3 -0.285 3.675 3.960 0.000 0.000 0.236 37 G C 0.390 175.325 174.900 0.059 0.000 0.991 37 G CA -0.139 45.021 45.100 0.099 0.000 0.629 37 G HN 0.685 nan 8.290 nan 0.000 0.517 38 R N 0.958 121.504 120.500 0.077 0.000 2.474 38 R HA 0.606 4.946 4.340 0.000 0.000 0.295 38 R C 0.466 176.762 176.300 -0.006 0.000 0.980 38 R CA -0.708 55.425 56.100 0.054 0.000 0.934 38 R CB 0.588 30.945 30.300 0.095 0.000 1.101 38 R HN 0.179 nan 8.270 nan 0.000 0.469 39 K N 1.068 121.423 120.400 -0.075 0.000 2.276 39 K HA 0.048 4.368 4.320 0.000 0.000 0.259 39 K C -0.127 176.327 176.600 -0.244 0.000 1.001 39 K CA 0.128 56.294 56.287 -0.202 0.000 0.927 39 K CB 0.619 33.021 32.500 -0.164 0.000 0.969 39 K HN 0.704 nan 8.250 nan 0.000 0.490 40 T N -1.133 113.144 114.554 -0.460 0.000 2.946 40 T HA 0.159 4.509 4.350 0.000 0.000 0.311 40 T C 0.935 175.436 174.700 -0.331 0.000 1.063 40 T CA -0.077 61.786 62.100 -0.395 0.000 1.139 40 T CB 0.490 69.057 68.868 -0.501 0.000 0.994 40 T HN 0.810 nan 8.240 nan 0.000 0.547 41 G N 2.397 110.915 108.800 -0.469 0.000 2.338 41 G HA2 -0.195 3.765 3.960 0.000 0.000 0.296 41 G HA3 -0.195 3.765 3.960 0.000 0.000 0.296 41 G C 0.462 174.979 174.900 -0.638 0.000 1.040 41 G CA 0.153 44.437 45.100 -1.360 0.000 1.004 41 G HN 0.740 nan 8.290 nan 0.000 0.509 42 Q N -1.251 118.465 119.800 -0.139 0.000 2.189 42 Q HA 0.418 4.758 4.340 0.000 0.000 0.223 42 Q C 1.419 177.557 176.000 0.229 0.000 0.828 42 Q CA 0.570 56.409 55.803 0.059 0.000 0.967 42 Q CB 0.758 29.516 28.738 0.034 0.000 1.139 42 Q HN 1.117 nan 8.270 nan 0.000 0.497 43 A N 4.447 127.502 122.820 0.390 0.000 2.545 43 A HA 0.244 4.564 4.320 0.000 0.000 0.253 43 A C -1.920 175.900 177.584 0.395 0.000 1.074 43 A CA -0.676 51.597 52.037 0.394 0.000 0.760 43 A CB -0.387 18.866 19.000 0.422 0.000 1.005 43 A HN -0.028 nan 8.150 nan 0.000 0.506 44 P HA 0.237 nan 4.420 nan 0.000 0.271 44 P C 0.850 178.372 177.300 0.370 0.000 1.216 44 P CA 1.236 64.500 63.100 0.272 0.000 0.771 44 P CB 1.029 32.846 31.700 0.195 0.000 0.864 45 G N 1.908 110.865 108.800 0.262 0.000 2.176 45 G HA2 -0.263 3.697 3.960 0.000 0.000 0.253 45 G HA3 -0.263 3.697 3.960 0.000 0.000 0.253 45 G C -0.364 174.561 174.900 0.041 0.000 0.979 45 G CA -0.151 45.095 45.100 0.243 0.000 0.641 45 G HN 0.565 nan 8.290 nan 0.000 0.530 46 F N 2.294 122.086 119.950 -0.263 0.000 2.482 46 F HA 0.658 5.185 4.527 -0.000 0.000 0.331 46 F C 0.270 175.886 175.800 -0.307 0.000 1.115 46 F CA -0.469 57.200 58.000 -0.552 0.000 0.955 46 F CB 1.935 40.360 39.000 -0.960 0.000 1.136 46 F HN -0.042 nan 8.300 nan 0.000 0.452 47 T N 6.138 120.201 114.554 -0.818 0.000 2.728 47 T HA 0.288 4.638 4.350 0.000 0.000 0.296 47 T C -0.692 173.760 174.700 -0.414 0.000 0.940 47 T CA 0.101 61.962 62.100 -0.398 0.000 1.013 47 T CB -0.069 68.610 68.868 -0.316 0.000 0.912 47 T HN 0.386 nan 8.240 nan 0.000 0.484 48 Y N 1.368 121.703 120.300 0.057 0.000 2.480 48 Y HA 0.436 4.986 4.550 -0.000 0.000 0.323 48 Y C 1.696 177.646 175.900 0.084 0.000 1.267 48 Y CA -1.034 57.190 58.100 0.208 0.000 1.336 48 Y CB 0.665 39.266 38.460 0.235 0.000 1.361 48 Y HN 0.576 nan 8.280 nan 0.000 0.518 49 T N -2.465 112.266 114.554 0.294 0.000 2.828 49 T HA 0.052 4.402 4.350 0.000 0.000 0.290 49 T C 0.453 175.231 174.700 0.131 0.000 1.019 49 T CA -0.650 61.540 62.100 0.150 0.000 1.031 49 T CB 0.651 69.596 68.868 0.129 0.000 1.001 49 T HN 0.514 nan 8.240 nan 0.000 0.531 50 D N 0.888 121.329 120.400 0.068 0.000 2.218 50 D HA -0.049 4.591 4.640 0.000 0.000 0.204 50 D C 2.271 178.586 176.300 0.024 0.000 0.976 50 D CA 1.452 55.476 54.000 0.039 0.000 0.853 50 D CB -0.665 40.144 40.800 0.016 0.000 0.939 50 D HN 0.736 nan 8.370 nan 0.000 0.481 51 A N 0.859 123.702 122.820 0.038 0.000 1.877 51 A HA -0.225 4.095 4.320 0.000 0.000 0.216 51 A C 2.044 179.638 177.584 0.016 0.000 1.186 51 A CA 1.773 53.824 52.037 0.022 0.000 0.620 51 A CB -0.914 18.112 19.000 0.044 0.000 0.822 51 A HN 0.298 nan 8.150 nan 0.000 0.443 52 N N -1.038 117.710 118.700 0.079 0.000 2.270 52 N HA -0.171 4.569 4.740 0.000 0.000 0.181 52 N C 1.812 177.259 175.510 -0.105 0.000 1.016 52 N CA 1.309 54.398 53.050 0.064 0.000 0.870 52 N CB -0.095 38.553 38.487 0.269 0.000 0.979 52 N HN 0.463 nan 8.380 nan 0.000 0.431 53 K N 0.643 121.002 120.400 -0.069 0.000 2.097 53 K HA -0.009 4.311 4.320 0.000 0.000 0.205 53 K C 0.503 177.020 176.600 -0.140 0.000 1.050 53 K CA 1.301 57.498 56.287 -0.150 0.000 0.938 53 K CB 0.216 32.706 32.500 -0.017 0.000 0.718 53 K HN 0.168 nan 8.250 nan 0.000 0.442 54 N N 0.358 118.999 118.700 -0.098 0.000 2.238 54 N HA -0.010 4.730 4.740 0.000 0.000 0.222 54 N C 0.525 175.953 175.510 -0.137 0.000 1.133 54 N CA 0.108 53.095 53.050 -0.105 0.000 0.854 54 N CB 0.850 39.295 38.487 -0.069 0.000 1.041 54 N HN 0.115 nan 8.380 nan 0.000 0.510 55 K N 1.232 121.526 120.400 -0.177 0.000 2.063 55 K HA -0.083 4.237 4.320 0.000 0.000 0.208 55 K C 1.268 177.716 176.600 -0.254 0.000 1.048 55 K CA 1.819 57.965 56.287 -0.235 0.000 0.928 55 K CB -0.516 31.802 32.500 -0.305 0.000 0.713 55 K HN 0.228 nan 8.250 nan 0.000 0.442 56 G N -0.246 108.403 108.800 -0.253 0.000 2.179 56 G HA2 -0.285 3.675 3.960 0.000 0.000 0.260 56 G HA3 -0.285 3.675 3.960 0.000 0.000 0.260 56 G C 0.250 174.996 174.900 -0.257 0.000 0.977 56 G CA 0.486 45.452 45.100 -0.222 0.000 0.641 56 G HN 0.560 nan 8.290 nan 0.000 0.533 57 I N -1.096 119.257 120.570 -0.361 0.000 2.797 57 I HA 0.829 4.999 4.170 0.000 0.000 0.310 57 I C 0.259 176.104 176.117 -0.454 0.000 0.990 57 I CA -0.915 60.167 61.300 -0.362 0.000 1.228 57 I CB 1.236 39.019 38.000 -0.362 0.000 1.406 57 I HN -0.044 nan 8.210 nan 0.000 0.534 58 T N 3.231 117.588 114.554 -0.327 0.000 2.767 58 T HA 0.323 4.673 4.350 0.000 0.000 0.284 58 T C -0.850 173.702 174.700 -0.246 0.000 0.973 58 T CA 0.039 61.976 62.100 -0.271 0.000 0.996 58 T CB 0.201 68.999 68.868 -0.117 0.000 0.927 58 T HN 0.492 nan 8.240 nan 0.000 0.456 59 W N 4.400 125.613 121.300 -0.145 0.000 2.308 59 W HA 0.356 5.016 4.660 -0.000 0.000 0.324 59 W C 0.978 177.314 176.519 -0.306 0.000 1.387 59 W CA -0.431 56.764 57.345 -0.250 0.000 1.250 59 W CB 0.467 29.730 29.460 -0.327 0.000 1.257 59 W HN 0.620 nan 8.180 nan 0.000 0.554 60 K N 0.299 120.701 120.400 0.003 0.000 2.580 60 K HA 0.308 4.628 4.320 0.000 0.000 0.288 60 K C 0.135 176.718 176.600 -0.028 0.000 1.041 60 K CA -0.909 55.344 56.287 -0.057 0.000 0.855 60 K CB 1.039 33.578 32.500 0.066 0.000 1.543 60 K HN 0.195 nan 8.250 nan 0.000 0.388 61 E N 1.120 121.389 120.200 0.116 0.000 2.048 61 E HA -0.247 4.103 4.350 0.000 0.000 0.202 61 E C 1.374 178.012 176.600 0.063 0.000 1.021 61 E CA 2.651 59.126 56.400 0.125 0.000 0.825 61 E CB -0.176 29.612 29.700 0.147 0.000 0.756 61 E HN 0.580 nan 8.360 nan 0.000 0.454 62 E N -0.411 119.823 120.200 0.056 0.000 2.077 62 E HA -0.168 4.182 4.350 0.000 0.000 0.193 62 E C 2.219 178.832 176.600 0.020 0.000 0.989 62 E CA 1.874 58.295 56.400 0.036 0.000 0.800 62 E CB -0.569 29.153 29.700 0.037 0.000 0.746 62 E HN 0.468 nan 8.360 nan 0.000 0.452 63 T N -0.576 114.009 114.554 0.051 0.000 2.857 63 T HA -0.036 4.314 4.350 0.000 0.000 0.266 63 T C 1.974 176.741 174.700 0.111 0.000 1.048 63 T CA 0.668 62.801 62.100 0.054 0.000 1.139 63 T CB -0.375 68.562 68.868 0.115 0.000 0.874 63 T HN 0.033 nan 8.240 nan 0.000 0.455 64 L N -0.320 121.000 121.223 0.161 0.000 2.093 64 L HA 0.007 4.347 4.340 0.000 0.000 0.208 64 L C 3.037 179.914 176.870 0.011 0.000 1.085 64 L CA 0.882 55.750 54.840 0.048 0.000 0.755 64 L CB -0.572 41.410 42.059 -0.129 0.000 0.904 64 L HN 0.203 nan 8.230 nan 0.000 0.435 65 M N -0.483 119.114 119.600 -0.007 0.000 2.080 65 M HA -0.247 4.233 4.480 0.000 0.000 0.260 65 M C 2.174 178.439 176.300 -0.058 0.000 1.068 65 M CA 1.730 57.017 55.300 -0.020 0.000 1.109 65 M CB -0.884 31.713 32.600 -0.005 0.000 1.342 65 M HN 0.294 nan 8.290 nan 0.000 0.405 66 E N -0.881 119.248 120.200 -0.118 0.000 2.028 66 E HA -0.229 4.121 4.350 0.000 0.000 0.191 66 E C 2.063 178.530 176.600 -0.222 0.000 0.988 66 E CA 1.058 57.348 56.400 -0.184 0.000 0.799 66 E CB -0.217 29.317 29.700 -0.278 0.000 0.755 66 E HN 0.420 nan 8.360 nan 0.000 0.447 67 Y N 1.382 121.386 120.300 -0.493 0.000 2.081 67 Y HA -0.243 4.307 4.550 -0.000 0.000 0.280 67 Y C 1.946 177.802 175.900 -0.074 0.000 1.163 67 Y CA 1.851 59.806 58.100 -0.243 0.000 1.135 67 Y CB -0.406 38.060 38.460 0.010 0.000 0.970 67 Y HN 0.035 nan 8.280 nan 0.000 0.498 68 L N 0.278 121.412 121.223 -0.148 0.000 2.265 68 L HA -0.192 4.148 4.340 0.000 0.000 0.215 68 L C 2.536 179.299 176.870 -0.179 0.000 1.117 68 L CA 1.608 56.317 54.840 -0.217 0.000 0.782 68 L CB -0.550 41.460 42.059 -0.080 0.000 0.914 68 L HN 0.383 nan 8.230 nan 0.000 0.441 69 E N 0.284 120.407 120.200 -0.129 0.000 2.072 69 E HA -0.179 4.171 4.350 0.000 0.000 0.191 69 E C 0.515 177.059 176.600 -0.094 0.000 0.985 69 E CA 0.740 57.087 56.400 -0.087 0.000 0.801 69 E CB 0.376 30.043 29.700 -0.055 0.000 0.750 69 E HN 0.239 nan 8.360 nan 0.000 0.452 70 N N -0.955 117.675 118.700 -0.116 0.000 2.969 70 N HA 0.117 4.857 4.740 0.000 0.000 0.230 70 N C -2.547 172.900 175.510 -0.106 0.000 1.397 70 N CA -1.201 51.796 53.050 -0.088 0.000 0.762 70 N CB 1.303 39.779 38.487 -0.020 0.000 1.495 70 N HN -0.186 nan 8.380 nan 0.000 0.583 71 P HA -0.146 nan 4.420 nan 0.000 0.214 71 P C 0.929 178.258 177.300 0.047 0.000 1.169 71 P CA 1.691 64.578 63.100 -0.355 0.000 0.908 71 P CB 0.423 31.851 31.700 -0.453 0.000 0.791 72 K N -0.365 120.058 120.400 0.037 0.000 2.209 72 K HA -0.164 4.156 4.320 0.000 0.000 0.204 72 K C 2.151 178.810 176.600 0.097 0.000 1.048 72 K CA 1.093 57.430 56.287 0.083 0.000 0.940 72 K CB -0.235 32.293 32.500 0.048 0.000 0.729 72 K HN 0.136 nan 8.250 nan 0.000 0.451 73 K N 0.104 120.561 120.400 0.097 0.000 2.116 73 K HA -0.153 4.167 4.320 0.000 0.000 0.203 73 K C 1.989 178.698 176.600 0.182 0.000 1.052 73 K CA 0.958 57.310 56.287 0.108 0.000 0.952 73 K CB -0.068 32.484 32.500 0.087 0.000 0.729 73 K HN 0.044 nan 8.250 nan 0.000 0.446 74 Y N 0.785 121.145 120.300 0.099 0.000 2.263 74 Y HA 0.099 4.649 4.550 0.000 0.000 0.292 74 Y C 0.466 176.458 175.900 0.153 0.000 1.130 74 Y CA 0.949 59.141 58.100 0.154 0.000 1.179 74 Y CB 0.489 39.125 38.460 0.292 0.000 0.998 74 Y HN -0.073 nan 8.280 nan 0.000 0.532 75 I N 2.080 122.795 120.570 0.242 0.000 2.833 75 I HA 0.262 4.432 4.170 0.000 0.000 0.286 75 I C -2.599 173.584 176.117 0.111 0.000 1.287 75 I CA -2.027 59.346 61.300 0.121 0.000 1.046 75 I CB 0.904 39.051 38.000 0.245 0.000 1.612 75 I HN -0.107 nan 8.210 nan 0.000 0.585 76 P HA 0.044 nan 4.420 nan 0.000 0.264 76 P C 1.073 178.401 177.300 0.047 0.000 1.183 76 P CA 1.015 64.144 63.100 0.049 0.000 0.763 76 P CB 0.662 32.375 31.700 0.022 0.000 0.807 77 G N 1.247 110.079 108.800 0.052 0.000 2.213 77 G HA2 -0.234 3.727 3.960 0.000 0.000 0.236 77 G HA3 -0.234 3.727 3.960 0.000 0.000 0.236 77 G C 0.521 175.465 174.900 0.074 0.000 0.991 77 G CA 0.177 45.306 45.100 0.048 0.000 0.629 77 G HN 0.784 nan 8.290 nan 0.000 0.517 78 T N 1.586 116.208 114.554 0.112 0.000 2.926 78 T HA 0.487 4.837 4.350 0.000 0.000 0.307 78 T C -0.100 174.677 174.700 0.127 0.000 1.059 78 T CA 0.368 62.563 62.100 0.158 0.000 1.122 78 T CB 0.398 69.412 68.868 0.243 0.000 0.972 78 T HN 0.168 nan 8.240 nan 0.000 0.545 79 K N 4.941 125.421 120.400 0.133 0.000 2.376 79 K HA 0.348 4.668 4.320 0.000 0.000 0.257 79 K C 0.291 176.962 176.600 0.118 0.000 0.939 79 K CA -0.764 55.580 56.287 0.094 0.000 0.809 79 K CB 1.704 34.232 32.500 0.047 0.000 1.121 79 K HN 0.589 nan 8.250 nan 0.000 0.425 80 M N 1.826 121.482 119.600 0.094 0.000 2.447 80 M HA 0.152 4.632 4.480 0.000 0.000 0.264 80 M C 0.606 176.952 176.300 0.076 0.000 1.095 80 M CA 0.870 56.224 55.300 0.089 0.000 1.125 80 M CB 0.245 32.883 32.600 0.063 0.000 1.389 80 M HN 0.647 nan 8.290 nan 0.000 0.459 81 I N -5.473 115.142 120.570 0.074 0.000 3.145 81 I HA 0.424 4.594 4.170 0.000 0.000 0.313 81 I C -0.488 175.699 176.117 0.117 0.000 1.122 81 I CA -1.533 59.824 61.300 0.095 0.000 0.987 81 I CB 0.864 38.913 38.000 0.082 0.000 1.236 81 I HN -0.220 nan 8.210 nan 0.000 0.453 82 F N 2.880 122.836 119.950 0.009 0.000 2.548 82 F HA 0.209 4.736 4.527 0.001 0.000 0.403 82 F C 0.702 176.504 175.800 0.004 0.000 1.004 82 F CA 0.691 58.691 58.000 -0.001 0.000 1.177 82 F CB 0.504 39.501 39.000 -0.006 0.000 0.974 82 F HN 0.602 nan 8.300 nan 0.000 0.541 83 A N 4.441 126.812 122.820 -0.748 0.000 2.661 83 A HA 0.642 4.962 4.320 0.000 0.000 0.278 83 A C 0.532 177.659 177.584 -0.762 0.000 1.090 83 A CA 0.327 52.001 52.037 -0.605 0.000 0.969 83 A CB -0.560 18.290 19.000 -0.250 0.000 1.240 83 A HN 1.856 nan 8.150 nan 0.000 0.578 84 G N -0.631 107.320 108.800 -1.414 0.000 2.392 84 G HA2 0.190 4.150 3.960 0.000 0.000 0.677 84 G HA3 0.190 4.150 3.960 0.000 0.000 0.677 84 G C -1.125 173.656 174.900 -0.199 0.000 1.334 84 G CA -0.652 44.033 45.100 -0.691 0.000 0.961 84 G HN 0.531 nan 8.290 nan 0.000 0.616 85 I N 1.252 121.835 120.570 0.020 0.000 2.382 85 I HA 0.336 4.506 4.170 0.000 0.000 0.286 85 I C 1.365 177.482 176.117 -0.000 0.000 1.002 85 I CA -0.754 60.578 61.300 0.054 0.000 1.135 85 I CB 1.862 39.932 38.000 0.117 0.000 1.288 85 I HN 0.797 nan 8.210 nan 0.000 0.448 86 K N 5.054 125.437 120.400 -0.027 0.000 2.001 86 K HA 0.017 4.337 4.320 0.000 0.000 0.208 86 K C 0.547 177.140 176.600 -0.010 0.000 1.048 86 K CA 0.919 57.193 56.287 -0.022 0.000 0.932 86 K CB 0.309 32.793 32.500 -0.027 0.000 0.715 86 K HN 0.317 nan 8.250 nan 0.000 0.437 87 K N 2.287 122.679 120.400 -0.012 0.000 2.447 87 K HA -0.067 4.253 4.320 0.000 0.000 0.281 87 K C 0.665 177.267 176.600 0.004 0.000 1.031 87 K CA 0.419 56.703 56.287 -0.005 0.000 1.019 87 K CB 1.350 33.844 32.500 -0.010 0.000 0.918 87 K HN 0.216 nan 8.250 nan 0.000 0.476 88 K N 2.124 122.527 120.400 0.006 0.000 2.025 88 K HA -0.160 4.160 4.320 0.000 0.000 0.207 88 K C 1.558 178.164 176.600 0.011 0.000 1.049 88 K CA 1.993 58.286 56.287 0.010 0.000 0.933 88 K CB 0.011 32.516 32.500 0.008 0.000 0.714 88 K HN 0.698 nan 8.250 nan 0.000 0.438 89 T N -1.296 113.263 114.554 0.009 0.000 2.833 89 T HA -0.169 4.181 4.350 0.000 0.000 0.269 89 T C 1.793 176.499 174.700 0.011 0.000 1.054 89 T CA 1.468 63.574 62.100 0.010 0.000 1.135 89 T CB -0.207 68.666 68.868 0.009 0.000 0.869 89 T HN 0.435 nan 8.240 nan 0.000 0.466 90 E N 1.089 121.293 120.200 0.007 0.000 2.047 90 E HA -0.128 4.222 4.350 0.000 0.000 0.191 90 E C 2.582 179.191 176.600 0.015 0.000 0.987 90 E CA 0.739 57.142 56.400 0.004 0.000 0.799 90 E CB -0.054 29.643 29.700 -0.006 0.000 0.752 90 E HN 0.477 nan 8.360 nan 0.000 0.449 91 R N 0.227 120.740 120.500 0.022 0.000 2.120 91 R HA -0.115 4.225 4.340 0.000 0.000 0.234 91 R C 2.279 178.598 176.300 0.032 0.000 1.123 91 R CA 1.465 57.584 56.100 0.033 0.000 0.975 91 R CB -0.058 30.263 30.300 0.035 0.000 0.866 91 R HN 0.303 nan 8.270 nan 0.000 0.446 92 E N 0.294 120.509 120.200 0.025 0.000 2.047 92 E HA -0.169 4.181 4.350 0.000 0.000 0.191 92 E C 1.394 178.014 176.600 0.033 0.000 0.987 92 E CA 1.177 57.593 56.400 0.025 0.000 0.799 92 E CB 0.027 29.739 29.700 0.020 0.000 0.752 92 E HN 0.309 nan 8.360 nan 0.000 0.449 93 D N 0.755 121.174 120.400 0.032 0.000 2.117 93 D HA -0.131 4.509 4.640 0.000 0.000 0.198 93 D C 2.002 178.344 176.300 0.070 0.000 0.982 93 D CA 0.514 54.539 54.000 0.041 0.000 0.828 93 D CB -0.258 40.556 40.800 0.022 0.000 0.967 93 D HN 0.053 nan 8.370 nan 0.000 0.464 94 L N 0.979 122.236 121.223 0.058 0.000 2.012 94 L HA -0.102 4.238 4.340 0.000 0.000 0.210 94 L C 2.085 179.028 176.870 0.122 0.000 1.073 94 L CA 1.415 56.308 54.840 0.088 0.000 0.748 94 L CB -0.522 41.565 42.059 0.047 0.000 0.891 94 L HN -0.017 nan 8.230 nan 0.000 0.431 95 I N -0.605 120.008 120.570 0.072 0.000 2.394 95 I HA -0.233 3.937 4.170 0.000 0.000 0.251 95 I C 2.511 178.652 176.117 0.039 0.000 1.136 95 I CA 0.959 62.287 61.300 0.048 0.000 1.425 95 I CB -0.559 37.459 38.000 0.030 0.000 1.079 95 I HN 0.356 nan 8.210 nan 0.000 0.425 96 A N 0.286 123.139 122.820 0.056 0.000 1.930 96 A HA -0.270 4.050 4.320 0.000 0.000 0.217 96 A C 2.269 179.885 177.584 0.054 0.000 1.175 96 A CA 1.431 53.495 52.037 0.045 0.000 0.627 96 A CB -0.870 18.161 19.000 0.051 0.000 0.815 96 A HN 0.526 nan 8.150 nan 0.000 0.443 97 Y N 0.593 120.887 120.300 -0.010 0.000 2.163 97 Y HA -0.122 4.428 4.550 -0.000 0.000 0.288 97 Y C 1.891 177.783 175.900 -0.014 0.000 1.136 97 Y CA 1.755 59.848 58.100 -0.012 0.000 1.147 97 Y CB -0.416 38.035 38.460 -0.016 0.000 0.987 97 Y HN 0.192 nan 8.280 nan 0.000 0.509 98 L N 0.522 121.639 121.223 -0.177 0.000 2.083 98 L HA -0.238 4.102 4.340 0.000 0.000 0.209 98 L C 2.635 179.380 176.870 -0.210 0.000 1.083 98 L CA 1.839 56.531 54.840 -0.247 0.000 0.752 98 L CB -0.626 41.398 42.059 -0.058 0.000 0.899 98 L HN 0.189 nan 8.230 nan 0.000 0.433 99 K N 0.665 120.990 120.400 -0.124 0.000 2.103 99 K HA -0.260 4.060 4.320 0.000 0.000 0.207 99 K C 2.209 178.737 176.600 -0.120 0.000 1.048 99 K CA 1.667 57.899 56.287 -0.092 0.000 0.930 99 K CB 0.074 32.545 32.500 -0.049 0.000 0.716 99 K HN 0.187 nan 8.250 nan 0.000 0.444 100 K N -0.352 119.948 120.400 -0.168 0.000 2.044 100 K HA 0.007 4.327 4.320 0.000 0.000 0.204 100 K C 1.984 178.454 176.600 -0.217 0.000 1.045 100 K CA 0.913 57.104 56.287 -0.159 0.000 0.951 100 K CB -0.148 32.279 32.500 -0.122 0.000 0.738 100 K HN 0.126 nan 8.250 nan 0.000 0.443 101 A N 0.790 123.366 122.820 -0.408 0.000 2.019 101 A HA -0.119 4.201 4.320 0.000 0.000 0.219 101 A C 1.999 179.445 177.584 -0.230 0.000 1.164 101 A CA 2.092 53.897 52.037 -0.386 0.000 0.644 101 A CB -0.902 17.638 19.000 -0.766 0.000 0.805 101 A HN 0.633 nan 8.150 nan 0.000 0.449 102 T N -3.847 110.581 114.554 -0.210 0.000 3.129 102 T HA 0.092 4.442 4.350 0.000 0.000 0.251 102 T C 0.826 175.473 174.700 -0.088 0.000 1.117 102 T CA 0.899 62.926 62.100 -0.122 0.000 1.034 102 T CB -0.321 68.485 68.868 -0.103 0.000 0.968 102 T HN 0.369 nan 8.240 nan 0.000 0.526 103 N N 1.604 120.248 118.700 -0.094 0.000 2.235 103 N HA 0.134 4.874 4.740 0.000 0.000 0.231 103 N C 0.284 175.761 175.510 -0.055 0.000 1.177 103 N CA -0.515 52.497 53.050 -0.065 0.000 0.874 103 N CB 0.344 38.794 38.487 -0.061 0.000 1.097 103 N HN 0.729 nan 8.380 nan 0.000 0.518 104 E N 0.000 120.165 120.200 -0.058 0.000 2.725 104 E HA 0.000 4.350 4.350 0.000 0.000 0.291 104 E CA 0.000 56.374 56.400 -0.043 0.000 0.976 104 E CB 0.000 29.677 29.700 -0.039 0.000 0.812 104 E HN 0.000 nan 8.360 nan 0.000 0.440