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 2de7_1_F DATA FIRST_RESID 4 DATA SEQUENCE IWLKVCAASD MQPGTIRRVN RVGAAPLAVY RVGDQFYATE DTCTHGIASL DATA SEQUENCE SEGTLDGDVI ECPFHGGAFN VCTGMPASSP CTVPLGVFEV EVKEGEVYVA DATA SEQUENCE GEKK 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.192 176.117 0.125 0.000 1.063 4 I CA 0.000 61.354 61.300 0.090 0.000 1.566 4 I CB 0.000 38.002 38.000 0.003 0.000 1.214 5 W N 3.322 124.667 121.300 0.074 0.000 2.456 5 W HA 0.230 4.890 4.660 -0.000 0.000 0.343 5 W C -0.045 176.554 176.519 0.133 0.000 1.211 5 W CA 0.528 57.944 57.345 0.118 0.000 1.353 5 W CB 0.078 29.621 29.460 0.138 0.000 1.189 5 W HN 0.085 nan 8.180 nan 0.000 0.587 6 L N 3.981 125.418 121.223 0.356 0.000 2.298 6 L HA 0.293 4.633 4.340 -0.000 0.000 0.284 6 L C 0.064 176.997 176.870 0.105 0.000 1.013 6 L CA -1.224 53.722 54.840 0.177 0.000 0.824 6 L CB 0.766 42.864 42.059 0.065 0.000 1.221 6 L HN 0.332 nan 8.230 nan 0.000 0.418 7 K N 4.335 124.715 120.400 -0.033 0.000 2.363 7 K HA 0.172 4.492 4.320 -0.000 0.000 0.289 7 K C 0.012 176.458 176.600 -0.257 0.000 1.063 7 K CA -0.142 55.908 56.287 -0.395 0.000 0.967 7 K CB 0.792 33.062 32.500 -0.383 0.000 0.987 7 K HN 0.667 nan 8.250 nan 0.000 0.473 8 V N 4.175 123.929 119.914 -0.267 0.000 2.341 8 V HA -0.058 4.062 4.120 -0.000 0.000 0.240 8 V C 0.849 176.840 176.094 -0.172 0.000 1.035 8 V CA 1.113 63.311 62.300 -0.170 0.000 1.033 8 V CB -0.343 31.406 31.823 -0.123 0.000 0.678 8 V HN 1.107 nan 8.190 nan 0.000 0.464 9 C N -1.810 117.363 119.300 -0.212 0.000 3.253 9 C HA 0.829 5.289 4.460 -0.000 0.000 0.362 9 C C -0.214 174.659 174.990 -0.194 0.000 1.487 9 C CA -1.022 57.897 59.018 -0.166 0.000 1.179 9 C CB 0.902 28.583 27.740 -0.099 0.000 1.660 9 C HN 0.587 nan 8.230 nan 0.000 0.438 10 A N 0.576 123.318 122.820 -0.130 0.000 2.331 10 A HA 0.693 5.013 4.320 -0.000 0.000 0.283 10 A C 1.347 178.872 177.584 -0.098 0.000 1.142 10 A CA 0.381 52.350 52.037 -0.114 0.000 0.812 10 A CB 0.404 19.366 19.000 -0.063 0.000 1.074 10 A HN 2.479 nan 8.150 nan 0.000 0.497 11 A N 2.021 124.761 122.820 -0.134 0.000 1.927 11 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 11 A C 2.348 180.028 177.584 0.159 0.000 1.185 11 A CA 2.692 54.696 52.037 -0.054 0.000 0.639 11 A CB -1.116 17.870 19.000 -0.023 0.000 0.820 11 A HN 1.773 nan 8.150 nan 0.000 0.451 12 S N -0.361 115.385 115.700 0.077 0.000 2.507 12 S HA -0.105 4.364 4.470 -0.000 0.000 0.235 12 S C 0.933 175.568 174.600 0.058 0.000 0.988 12 S CA 1.117 59.361 58.200 0.073 0.000 0.944 12 S CB -0.393 62.830 63.200 0.039 0.000 0.762 12 S HN 0.538 nan 8.310 nan 0.000 0.526 13 D N 1.212 121.640 120.400 0.046 0.000 2.348 13 D HA 0.132 4.772 4.640 -0.000 0.000 0.216 13 D C 0.279 176.611 176.300 0.054 0.000 0.970 13 D CA 0.734 54.752 54.000 0.031 0.000 0.889 13 D CB -0.049 40.754 40.800 0.004 0.000 0.912 13 D HN 0.505 nan 8.370 nan 0.000 0.524 14 M N 1.024 120.686 119.600 0.104 0.000 2.181 14 M HA 0.175 4.655 4.480 -0.000 0.000 0.323 14 M C -0.139 176.204 176.300 0.072 0.000 1.004 14 M CA -0.691 54.672 55.300 0.106 0.000 0.941 14 M CB 2.580 35.298 32.600 0.197 0.000 1.579 14 M HN -0.332 nan 8.290 nan 0.000 0.427 15 Q N 2.654 122.474 119.800 0.034 0.000 2.354 15 Q HA 0.380 4.720 4.340 -0.000 0.000 0.244 15 Q C -2.282 173.711 176.000 -0.013 0.000 0.969 15 Q CA -1.565 54.247 55.803 0.014 0.000 0.885 15 Q CB 0.336 29.081 28.738 0.012 0.000 1.241 15 Q HN 0.315 nan 8.270 nan 0.000 0.461 16 P HA -0.028 nan 4.420 nan 0.000 0.264 16 P C 0.324 177.607 177.300 -0.029 0.000 1.183 16 P CA 0.995 64.063 63.100 -0.054 0.000 0.763 16 P CB 0.295 31.972 31.700 -0.038 0.000 0.807 17 G N 1.356 110.138 108.800 -0.031 0.000 2.153 17 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.252 17 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.252 17 G C 0.318 175.238 174.900 0.033 0.000 0.994 17 G CA 0.463 45.570 45.100 0.012 0.000 0.698 17 G HN 0.796 nan 8.290 nan 0.000 0.521 18 T N -1.804 112.762 114.554 0.021 0.000 2.937 18 T HA 0.817 5.167 4.350 -0.000 0.000 0.283 18 T C 0.022 174.743 174.700 0.035 0.000 1.012 18 T CA -0.837 61.281 62.100 0.029 0.000 0.997 18 T CB 2.523 71.401 68.868 0.015 0.000 1.136 18 T HN 0.643 nan 8.240 nan 0.000 0.551 19 I N 0.309 120.880 120.570 0.001 0.000 2.582 19 I HA 0.563 4.733 4.170 -0.000 0.000 0.292 19 I C -0.257 175.802 176.117 -0.097 0.000 1.066 19 I CA -1.056 60.193 61.300 -0.086 0.000 1.053 19 I CB 2.410 40.343 38.000 -0.112 0.000 1.241 19 I HN 0.661 nan 8.210 nan 0.000 0.421 20 R N 5.225 125.642 120.500 -0.139 0.000 2.513 20 R HA 0.525 4.865 4.340 -0.000 0.000 0.301 20 R C -0.911 175.304 176.300 -0.142 0.000 0.968 20 R CA -0.770 55.269 56.100 -0.101 0.000 0.872 20 R CB 1.859 32.130 30.300 -0.049 0.000 1.177 20 R HN 0.706 nan 8.270 nan 0.000 0.444 21 R N 3.479 123.911 120.500 -0.114 0.000 2.340 21 R HA 0.295 4.635 4.340 -0.000 0.000 0.300 21 R C -1.228 175.011 176.300 -0.103 0.000 1.069 21 R CA -0.346 55.683 56.100 -0.118 0.000 0.984 21 R CB 1.170 31.416 30.300 -0.090 0.000 1.003 21 R HN 0.368 nan 8.270 nan 0.000 0.459 22 V N 5.766 125.608 119.914 -0.120 0.000 2.326 22 V HA 0.217 4.337 4.120 -0.000 0.000 0.281 22 V C -0.441 175.588 176.094 -0.108 0.000 1.015 22 V CA -1.032 61.202 62.300 -0.111 0.000 0.823 22 V CB 1.121 32.867 31.823 -0.128 0.000 1.009 22 V HN 0.801 nan 8.190 nan 0.000 0.436 23 N N 4.422 123.073 118.700 -0.082 0.000 2.525 23 N HA 0.489 5.229 4.740 -0.000 0.000 0.271 23 N C -0.193 175.276 175.510 -0.067 0.000 1.194 23 N CA -0.206 52.802 53.050 -0.070 0.000 0.964 23 N CB 1.308 39.764 38.487 -0.052 0.000 1.126 23 N HN 0.554 nan 8.380 nan 0.000 0.452 24 R N 0.539 121.002 120.500 -0.061 0.000 2.514 24 R HA 0.343 4.683 4.340 -0.000 0.000 0.296 24 R C -0.842 175.438 176.300 -0.034 0.000 1.012 24 R CA -0.789 55.281 56.100 -0.050 0.000 0.897 24 R CB 1.600 31.864 30.300 -0.060 0.000 1.184 24 R HN 0.217 nan 8.270 nan 0.000 0.440 25 V N 2.378 122.277 119.914 -0.025 0.000 2.599 25 V HA 0.115 4.235 4.120 -0.000 0.000 0.300 25 V C 1.455 177.541 176.094 -0.013 0.000 1.034 25 V CA 1.372 63.661 62.300 -0.018 0.000 1.115 25 V CB 0.856 32.671 31.823 -0.014 0.000 0.934 25 V HN 1.133 nan 8.190 nan 0.000 0.485 26 G N 3.068 111.861 108.800 -0.011 0.000 2.155 26 G HA2 0.026 3.986 3.960 -0.000 0.000 0.257 26 G HA3 0.026 3.986 3.960 -0.000 0.000 0.257 26 G C 0.170 175.067 174.900 -0.005 0.000 0.983 26 G CA 0.388 45.484 45.100 -0.007 0.000 0.676 26 G HN 1.764 nan 8.290 nan 0.000 0.528 27 A N -1.256 121.558 122.820 -0.011 0.000 2.594 27 A HA 1.038 5.358 4.320 -0.000 0.000 0.291 27 A C 0.160 177.733 177.584 -0.019 0.000 1.105 27 A CA 0.364 52.396 52.037 -0.008 0.000 0.694 27 A CB 0.844 19.840 19.000 -0.007 0.000 1.291 27 A HN 2.045 nan 8.150 nan 0.000 0.410 28 A N 2.042 124.855 122.820 -0.012 0.000 2.440 28 A HA 0.628 4.947 4.320 -0.000 0.000 0.251 28 A C -2.045 175.505 177.584 -0.058 0.000 1.089 28 A CA -1.069 50.954 52.037 -0.023 0.000 0.779 28 A CB -0.565 18.433 19.000 -0.004 0.000 1.022 28 A HN 0.597 nan 8.150 nan 0.000 0.492 29 P HA 0.250 nan 4.420 nan 0.000 0.270 29 P C -0.717 176.498 177.300 -0.142 0.000 1.223 29 P CA 0.195 63.236 63.100 -0.100 0.000 0.785 29 P CB 0.621 32.274 31.700 -0.080 0.000 0.923 30 L N 0.516 121.622 121.223 -0.194 0.000 2.303 30 L HA 0.758 5.098 4.340 -0.000 0.000 0.266 30 L C 0.251 176.999 176.870 -0.203 0.000 1.011 30 L CA -1.240 53.446 54.840 -0.256 0.000 0.818 30 L CB 1.884 43.681 42.059 -0.437 0.000 1.326 30 L HN 0.370 nan 8.230 nan 0.000 0.435 31 A N 1.174 123.874 122.820 -0.200 0.000 2.330 31 A HA 0.729 5.049 4.320 -0.000 0.000 0.313 31 A C -0.991 176.365 177.584 -0.380 0.000 1.124 31 A CA -0.458 51.380 52.037 -0.333 0.000 0.774 31 A CB 1.494 20.249 19.000 -0.409 0.000 1.198 31 A HN 0.338 nan 8.150 nan 0.000 0.465 32 V N 3.244 122.940 119.914 -0.364 0.000 2.417 32 V HA 0.423 4.543 4.120 -0.000 0.000 0.291 32 V C -1.203 174.771 176.094 -0.200 0.000 1.024 32 V CA -0.374 61.851 62.300 -0.125 0.000 0.861 32 V CB 0.680 32.508 31.823 0.009 0.000 0.985 32 V HN 0.740 nan 8.190 nan 0.000 0.436 33 Y N 3.118 123.512 120.300 0.156 0.000 2.377 33 Y HA 0.632 5.181 4.550 -0.000 0.000 0.339 33 Y C 0.385 176.301 175.900 0.026 0.000 1.011 33 Y CA -1.026 57.142 58.100 0.113 0.000 1.093 33 Y CB 1.303 39.853 38.460 0.150 0.000 1.201 33 Y HN 0.536 nan 8.280 nan 0.000 0.455 34 R N 2.502 123.021 120.500 0.031 0.000 2.247 34 R HA 0.592 4.932 4.340 -0.000 0.000 0.329 34 R C -1.907 174.283 176.300 -0.182 0.000 1.014 34 R CA -0.398 55.489 56.100 -0.356 0.000 0.907 34 R CB 0.375 30.394 30.300 -0.468 0.000 1.146 34 R HN 0.628 nan 8.270 nan 0.000 0.499 35 V N 6.294 126.127 119.914 -0.135 0.000 2.320 35 V HA 0.353 4.473 4.120 -0.000 0.000 0.265 35 V C 1.228 177.270 176.094 -0.086 0.000 1.048 35 V CA 0.670 62.965 62.300 -0.010 0.000 0.865 35 V CB 0.306 32.233 31.823 0.174 0.000 1.043 35 V HN 1.140 nan 8.190 nan 0.000 0.474 36 G N 5.656 114.405 108.800 -0.086 0.000 2.601 36 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.306 36 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.306 36 G C 0.321 175.130 174.900 -0.151 0.000 1.172 36 G CA 0.745 45.797 45.100 -0.079 0.000 0.966 36 G HN 0.650 nan 8.290 nan 0.000 0.542 37 D N 1.385 121.707 120.400 -0.130 0.000 2.479 37 D HA 0.315 4.955 4.640 -0.000 0.000 0.218 37 D C 0.646 176.851 176.300 -0.160 0.000 1.177 37 D CA 0.087 54.010 54.000 -0.128 0.000 0.830 37 D CB 0.485 41.276 40.800 -0.014 0.000 1.014 37 D HN 0.319 nan 8.370 nan 0.000 0.503 38 Q N -0.021 119.621 119.800 -0.264 0.000 2.226 38 Q HA 0.471 4.811 4.340 -0.000 0.000 0.256 38 Q C -0.699 174.950 176.000 -0.584 0.000 0.962 38 Q CA -0.360 55.276 55.803 -0.278 0.000 0.887 38 Q CB 1.779 30.375 28.738 -0.237 0.000 1.282 38 Q HN 0.036 nan 8.270 nan 0.000 0.449 39 F N 0.768 120.448 119.950 -0.449 0.000 2.546 39 F HA 0.530 5.057 4.527 -0.000 0.000 0.320 39 F C -0.648 174.823 175.800 -0.548 0.000 1.076 39 F CA -0.661 57.146 58.000 -0.322 0.000 0.928 39 F CB 1.340 40.278 39.000 -0.103 0.000 1.189 39 F HN 0.345 nan 8.300 nan 0.000 0.465 40 Y N 0.419 120.929 120.300 0.349 0.000 2.615 40 Y HA 0.806 5.356 4.550 -0.000 0.000 0.341 40 Y C -0.515 175.622 175.900 0.395 0.000 1.089 40 Y CA -1.716 56.567 58.100 0.306 0.000 1.049 40 Y CB 2.004 40.578 38.460 0.190 0.000 1.296 40 Y HN 0.696 nan 8.280 nan 0.000 0.470 41 A N 0.764 123.903 122.820 0.531 0.000 2.520 41 A HA 0.867 5.187 4.320 -0.000 0.000 0.298 41 A C -0.682 177.171 177.584 0.448 0.000 1.051 41 A CA -0.177 52.115 52.037 0.424 0.000 0.690 41 A CB 1.547 20.706 19.000 0.265 0.000 1.281 41 A HN 0.919 nan 8.150 nan 0.000 0.402 42 T N -1.218 113.578 114.554 0.404 0.000 2.731 42 T HA 0.638 4.988 4.350 -0.000 0.000 0.300 42 T C -0.599 174.224 174.700 0.206 0.000 1.283 42 T CA -0.773 61.561 62.100 0.390 0.000 1.005 42 T CB 0.761 69.785 68.868 0.261 0.000 1.420 42 T HN 0.653 nan 8.240 nan 0.000 0.503 43 E N 0.315 120.651 120.200 0.228 0.000 2.404 43 E HA 0.152 4.502 4.350 -0.000 0.000 0.261 43 E C 0.160 176.759 176.600 -0.002 0.000 1.074 43 E CA -0.139 56.312 56.400 0.084 0.000 0.917 43 E CB 0.685 30.440 29.700 0.091 0.000 0.965 43 E HN 0.793 nan 8.360 nan 0.000 0.433 44 D N 0.701 121.069 120.400 -0.053 0.000 2.240 44 D HA -0.054 4.586 4.640 -0.000 0.000 0.206 44 D C -0.182 176.088 176.300 -0.051 0.000 0.963 44 D CA 0.562 54.526 54.000 -0.059 0.000 0.863 44 D CB 0.351 41.097 40.800 -0.091 0.000 0.973 44 D HN 0.256 nan 8.370 nan 0.000 0.501 45 T N 0.894 115.415 114.554 -0.056 0.000 2.779 45 T HA 0.081 4.430 4.350 -0.000 0.000 0.296 45 T C 0.196 174.863 174.700 -0.055 0.000 0.938 45 T CA -0.498 61.565 62.100 -0.061 0.000 1.119 45 T CB 0.586 69.424 68.868 -0.050 0.000 0.891 45 T HN 0.209 nan 8.240 nan 0.000 0.526 46 C N 5.044 124.327 119.300 -0.028 0.000 2.611 46 C HA 0.080 4.540 4.460 -0.000 0.000 0.416 46 C C 2.377 177.433 174.990 0.110 0.000 1.366 46 C CA 0.448 59.523 59.018 0.095 0.000 1.761 46 C CB -0.671 27.162 27.740 0.155 0.000 2.619 46 C HN 1.087 nan 8.230 nan 0.000 0.606 47 T N 1.091 115.756 114.554 0.185 0.000 3.113 47 T HA -0.136 4.214 4.350 -0.000 0.000 0.263 47 T C 1.442 176.283 174.700 0.235 0.000 1.143 47 T CA 1.639 63.843 62.100 0.172 0.000 1.090 47 T CB -0.545 68.430 68.868 0.178 0.000 0.922 47 T HN 0.933 nan 8.240 nan 0.000 0.521 48 H N 0.384 119.570 119.070 0.193 0.000 2.551 48 H HA 0.433 4.989 4.556 -0.000 0.000 0.271 48 H C 0.937 176.349 175.328 0.140 0.000 0.984 48 H CA 0.634 56.775 56.048 0.155 0.000 1.164 48 H CB 0.144 30.009 29.762 0.173 0.000 1.437 48 H HN 0.591 nan 8.280 nan 0.000 0.550 49 G N 0.704 109.531 108.800 0.045 0.000 2.485 49 G HA2 0.075 4.035 3.960 -0.000 0.000 0.182 49 G HA3 0.075 4.035 3.960 -0.000 0.000 0.182 49 G C 0.108 174.981 174.900 -0.045 0.000 1.172 49 G CA 0.069 45.166 45.100 -0.006 0.000 0.996 49 G HN 0.180 nan 8.290 nan 0.000 0.496 50 I N -0.895 119.614 120.570 -0.101 0.000 4.082 50 I HA 0.684 4.853 4.170 -0.000 0.000 0.337 50 I C 1.023 176.932 176.117 -0.347 0.000 1.352 50 I CA 0.189 61.410 61.300 -0.132 0.000 1.097 50 I CB 0.568 38.566 38.000 -0.004 0.000 1.048 50 I HN 0.513 nan 8.210 nan 0.000 0.393 51 A N 1.472 123.833 122.820 -0.764 0.000 2.466 51 A HA 0.373 4.693 4.320 -0.000 0.000 0.238 51 A C 0.392 177.753 177.584 -0.372 0.000 1.074 51 A CA 0.157 51.590 52.037 -1.006 0.000 0.774 51 A CB 0.330 18.510 19.000 -1.366 0.000 1.015 51 A HN 0.424 nan 8.150 nan 0.000 0.498 52 S N 1.435 116.995 115.700 -0.234 0.000 2.422 52 S HA 0.378 4.848 4.470 -0.000 0.000 0.298 52 S C 0.974 175.544 174.600 -0.050 0.000 1.118 52 S CA -0.729 57.409 58.200 -0.103 0.000 1.083 52 S CB -0.133 63.029 63.200 -0.062 0.000 0.971 52 S HN 0.555 nan 8.310 nan 0.000 0.478 53 L N 4.380 125.597 121.223 -0.009 0.000 2.265 53 L HA -0.059 4.281 4.340 -0.000 0.000 0.215 53 L C 2.641 179.547 176.870 0.060 0.000 1.117 53 L CA 1.250 56.138 54.840 0.080 0.000 0.782 53 L CB -0.600 41.561 42.059 0.170 0.000 0.914 53 L HN 0.840 nan 8.230 nan 0.000 0.441 54 S N -0.865 114.817 115.700 -0.030 0.000 2.547 54 S HA -0.133 4.337 4.470 -0.000 0.000 0.235 54 S C 1.233 175.824 174.600 -0.015 0.000 0.980 54 S CA 0.700 58.855 58.200 -0.074 0.000 0.941 54 S CB -0.243 62.889 63.200 -0.115 0.000 0.763 54 S HN 0.556 nan 8.310 nan 0.000 0.532 55 E N 0.836 121.044 120.200 0.014 0.000 2.558 55 E HA 0.299 4.649 4.350 -0.000 0.000 0.205 55 E C 0.898 177.535 176.600 0.062 0.000 1.006 55 E CA -0.176 56.245 56.400 0.035 0.000 0.961 55 E CB 0.686 30.411 29.700 0.042 0.000 1.044 55 E HN 0.602 nan 8.360 nan 0.000 0.465 56 G N 0.401 109.247 108.800 0.078 0.000 2.583 56 G HA2 0.303 4.263 3.960 -0.000 0.000 0.280 56 G HA3 0.303 4.263 3.960 -0.000 0.000 0.280 56 G C -0.316 174.640 174.900 0.095 0.000 1.376 56 G CA -0.261 44.898 45.100 0.098 0.000 1.043 56 G HN -0.054 nan 8.290 nan 0.000 0.538 57 T N 0.557 115.168 114.554 0.094 0.000 2.779 57 T HA 0.403 4.753 4.350 -0.000 0.000 0.280 57 T C -0.793 173.960 174.700 0.088 0.000 0.987 57 T CA -0.203 61.944 62.100 0.078 0.000 0.966 57 T CB 1.447 70.348 68.868 0.055 0.000 0.933 57 T HN 0.263 nan 8.240 nan 0.000 0.442 58 L N 3.836 125.114 121.223 0.093 0.000 2.265 58 L HA 0.530 4.870 4.340 -0.000 0.000 0.288 58 L C -0.435 176.465 176.870 0.050 0.000 1.058 58 L CA -0.308 54.587 54.840 0.091 0.000 0.809 58 L CB 0.897 43.036 42.059 0.133 0.000 1.179 58 L HN 0.582 nan 8.230 nan 0.000 0.429 59 D N 4.301 124.717 120.400 0.028 0.000 2.420 59 D HA 0.576 5.216 4.640 -0.000 0.000 0.255 59 D C 0.571 176.871 176.300 0.001 0.000 1.185 59 D CA 0.728 54.736 54.000 0.013 0.000 0.904 59 D CB 0.654 41.458 40.800 0.006 0.000 1.102 59 D HN 0.838 nan 8.370 nan 0.000 0.534 60 G N 4.214 113.018 108.800 0.007 0.000 2.543 60 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.286 60 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.286 60 G C 0.500 175.396 174.900 -0.008 0.000 1.153 60 G CA 0.400 45.501 45.100 0.001 0.000 0.968 60 G HN 0.633 nan 8.290 nan 0.000 0.544 61 D N 0.458 120.832 120.400 -0.043 0.000 2.424 61 D HA 0.365 5.005 4.640 -0.000 0.000 0.220 61 D C 0.470 176.685 176.300 -0.143 0.000 1.150 61 D CA 0.248 54.183 54.000 -0.108 0.000 0.831 61 D CB 0.373 41.079 40.800 -0.157 0.000 0.981 61 D HN 0.561 nan 8.370 nan 0.000 0.500 62 V N 1.552 121.414 119.914 -0.087 0.000 2.409 62 V HA 0.305 4.425 4.120 -0.000 0.000 0.291 62 V C -0.311 175.759 176.094 -0.040 0.000 1.020 62 V CA -1.105 61.153 62.300 -0.071 0.000 0.848 62 V CB 1.718 33.513 31.823 -0.047 0.000 0.990 62 V HN 0.058 nan 8.190 nan 0.000 0.430 63 I N 4.145 124.697 120.570 -0.030 0.000 2.342 63 I HA 0.393 4.563 4.170 -0.000 0.000 0.291 63 I C 0.144 176.325 176.117 0.107 0.000 1.010 63 I CA 0.167 61.504 61.300 0.062 0.000 1.308 63 I CB 1.169 39.230 38.000 0.102 0.000 1.400 63 I HN 0.794 nan 8.210 nan 0.000 0.488 64 E N 7.119 127.375 120.200 0.093 0.000 2.156 64 E HA 0.211 4.561 4.350 -0.000 0.000 0.279 64 E C -1.042 175.619 176.600 0.103 0.000 0.965 64 E CA -0.748 55.693 56.400 0.067 0.000 0.789 64 E CB 1.139 30.863 29.700 0.040 0.000 1.098 64 E HN 0.825 nan 8.360 nan 0.000 0.397 65 C N 7.346 126.709 119.300 0.106 0.000 2.653 65 C HA 0.204 4.664 4.460 -0.000 0.000 0.421 65 C C -0.817 174.240 174.990 0.113 0.000 1.334 65 C CA -1.500 57.591 59.018 0.122 0.000 1.885 65 C CB 0.275 28.098 27.740 0.138 0.000 2.645 65 C HN 0.726 nan 8.230 nan 0.000 0.601 66 P HA -0.070 nan 4.420 nan 0.000 0.225 66 P C 1.310 178.746 177.300 0.227 0.000 1.156 66 P CA 1.392 64.590 63.100 0.163 0.000 0.787 66 P CB -0.002 31.805 31.700 0.177 0.000 0.802 67 F N 0.802 120.682 119.950 -0.118 0.000 2.053 67 F HA -0.035 4.492 4.527 0.000 0.000 0.292 67 F C 2.109 177.647 175.800 -0.436 0.000 1.125 67 F CA 1.487 59.281 58.000 -0.343 0.000 1.193 67 F CB -1.306 37.388 39.000 -0.511 0.000 0.996 67 F HN 0.085 nan 8.300 nan 0.000 0.470 68 H N -2.152 117.082 119.070 0.273 0.000 2.784 68 H HA 0.399 4.955 4.556 -0.000 0.000 0.273 68 H C 1.474 176.826 175.328 0.039 0.000 1.112 68 H CA 0.385 56.510 56.048 0.127 0.000 1.162 68 H CB 0.508 30.346 29.762 0.127 0.000 1.586 68 H HN 0.303 nan 8.280 nan 0.000 0.548 69 G N 0.847 109.715 108.800 0.112 0.000 2.159 69 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.256 69 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.256 69 G C 0.807 175.698 174.900 -0.015 0.000 0.977 69 G CA 0.021 45.148 45.100 0.044 0.000 0.652 69 G HN 0.696 nan 8.290 nan 0.000 0.531 70 G N -0.556 108.224 108.800 -0.033 0.000 2.667 70 G HA2 0.755 4.715 3.960 -0.000 0.000 0.250 70 G HA3 0.755 4.715 3.960 -0.000 0.000 0.250 70 G C 0.155 174.928 174.900 -0.212 0.000 1.212 70 G CA 0.695 45.690 45.100 -0.175 0.000 0.874 70 G HN 1.736 nan 8.290 nan 0.000 0.561 71 A N -0.617 121.953 122.820 -0.416 0.000 2.609 71 A HA 0.843 5.163 4.320 -0.000 0.000 0.291 71 A C -1.580 175.621 177.584 -0.640 0.000 1.096 71 A CA -0.717 51.111 52.037 -0.349 0.000 0.684 71 A CB 1.199 20.110 19.000 -0.147 0.000 1.282 71 A HN 0.673 nan 8.150 nan 0.000 0.412 72 F N 0.321 120.248 119.950 -0.038 0.000 2.626 72 F HA 0.474 5.001 4.527 -0.000 0.000 0.311 72 F C 0.235 175.971 175.800 -0.107 0.000 1.088 72 F CA -0.806 57.160 58.000 -0.058 0.000 0.949 72 F CB 1.879 40.853 39.000 -0.042 0.000 1.322 72 F HN 0.567 nan 8.300 nan 0.000 0.461 73 N N 1.346 120.098 118.700 0.088 0.000 2.408 73 N HA 0.147 4.887 4.740 -0.000 0.000 0.257 73 N C 0.834 176.274 175.510 -0.117 0.000 1.064 73 N CA -0.079 52.940 53.050 -0.052 0.000 0.952 73 N CB 1.801 40.252 38.487 -0.059 0.000 1.093 73 N HN 0.666 nan 8.380 nan 0.000 0.490 74 V N 1.817 121.572 119.914 -0.265 0.000 3.078 74 V HA -0.124 3.996 4.120 -0.000 0.000 0.265 74 V C 1.809 177.702 176.094 -0.335 0.000 1.122 74 V CA 0.889 62.957 62.300 -0.387 0.000 1.141 74 V CB -1.128 30.257 31.823 -0.730 0.000 0.735 74 V HN 0.664 nan 8.190 nan 0.000 0.498 75 C N 1.484 120.543 119.300 -0.400 0.000 2.538 75 C HA 0.035 4.494 4.460 -0.000 0.000 0.281 75 C C 3.034 177.933 174.990 -0.152 0.000 1.320 75 C CA 1.280 60.060 59.018 -0.396 0.000 1.714 75 C CB -0.642 26.814 27.740 -0.474 0.000 2.095 75 C HN 0.760 nan 8.230 nan 0.000 0.497 76 T N -2.712 111.774 114.554 -0.114 0.000 3.040 76 T HA 0.341 4.691 4.350 -0.000 0.000 0.252 76 T C 1.643 176.326 174.700 -0.028 0.000 1.064 76 T CA 1.567 63.635 62.100 -0.053 0.000 1.110 76 T CB -0.052 68.793 68.868 -0.038 0.000 0.921 76 T HN 0.928 nan 8.240 nan 0.000 0.480 77 G N 1.499 110.286 108.800 -0.022 0.000 2.199 77 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.254 77 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.254 77 G C 0.153 175.120 174.900 0.111 0.000 0.982 77 G CA 0.197 45.300 45.100 0.005 0.000 0.632 77 G HN 0.477 nan 8.290 nan 0.000 0.529 78 M N 1.113 120.768 119.600 0.092 0.000 2.245 78 M HA 0.287 4.767 4.480 -0.000 0.000 0.344 78 M C -2.110 174.291 176.300 0.167 0.000 1.170 78 M CA -2.423 52.946 55.300 0.115 0.000 1.135 78 M CB -0.256 32.369 32.600 0.042 0.000 1.574 78 M HN -0.098 nan 8.290 nan 0.000 0.452 79 P HA 0.070 nan 4.420 nan 0.000 0.265 79 P C -0.367 176.871 177.300 -0.104 0.000 1.193 79 P CA 0.267 63.326 63.100 -0.067 0.000 0.765 79 P CB 0.596 32.244 31.700 -0.086 0.000 0.823 80 A N 1.998 124.707 122.820 -0.185 0.000 2.127 80 A HA 0.291 4.611 4.320 -0.000 0.000 0.204 80 A C 0.498 177.997 177.584 -0.141 0.000 1.243 80 A CA 0.836 52.798 52.037 -0.124 0.000 0.887 80 A CB 0.241 19.183 19.000 -0.098 0.000 0.933 80 A HN 0.469 nan 8.150 nan 0.000 0.479 81 S N -0.129 115.445 115.700 -0.211 0.000 2.546 81 S HA 0.508 4.978 4.470 -0.000 0.000 0.274 81 S C -0.160 174.310 174.600 -0.217 0.000 1.121 81 S CA -0.336 57.759 58.200 -0.175 0.000 0.887 81 S CB 1.825 64.937 63.200 -0.146 0.000 1.094 81 S HN 0.638 nan 8.310 nan 0.000 0.474 82 S N 2.232 117.835 115.700 -0.161 0.000 2.589 82 S HA 0.286 4.756 4.470 -0.000 0.000 0.265 82 S C -1.914 172.559 174.600 -0.210 0.000 1.342 82 S CA -0.699 57.398 58.200 -0.172 0.000 1.005 82 S CB -0.076 63.053 63.200 -0.118 0.000 0.909 82 S HN 0.612 nan 8.310 nan 0.000 0.555 83 P HA 0.211 nan 4.420 nan 0.000 0.253 83 P C -0.352 176.748 177.300 -0.332 0.000 1.260 83 P CA -0.281 62.607 63.100 -0.355 0.000 0.800 83 P CB -0.600 30.764 31.700 -0.561 0.000 1.162 84 C N 1.263 120.373 119.300 -0.318 0.000 2.648 84 C HA 0.217 4.677 4.460 -0.000 0.000 0.419 84 C C 2.099 177.036 174.990 -0.089 0.000 1.352 84 C CA 0.723 59.623 59.018 -0.196 0.000 1.816 84 C CB -0.247 27.157 27.740 -0.561 0.000 2.598 84 C HN 0.414 nan 8.230 nan 0.000 0.598 85 T N -1.141 113.446 114.554 0.055 0.000 3.010 85 T HA 0.101 4.451 4.350 -0.000 0.000 0.253 85 T C 0.111 174.878 174.700 0.112 0.000 0.939 85 T CA 0.061 62.197 62.100 0.059 0.000 0.910 85 T CB -0.168 68.731 68.868 0.052 0.000 1.226 85 T HN 0.324 nan 8.240 nan 0.000 0.508 86 V N 4.548 124.564 119.914 0.170 0.000 2.432 86 V HA 0.378 4.498 4.120 -0.000 0.000 0.271 86 V C -2.429 173.792 176.094 0.211 0.000 1.046 86 V CA -1.946 60.446 62.300 0.153 0.000 0.945 86 V CB 0.757 32.655 31.823 0.125 0.000 0.992 86 V HN 0.250 nan 8.190 nan 0.000 0.471 87 P HA 0.080 nan 4.420 nan 0.000 0.266 87 P C -0.091 177.215 177.300 0.010 0.000 1.195 87 P CA 0.064 63.236 63.100 0.121 0.000 0.768 87 P CB 0.507 32.242 31.700 0.058 0.000 0.838 88 L N 2.172 123.324 121.223 -0.117 0.000 2.436 88 L HA 0.342 4.682 4.340 -0.000 0.000 0.265 88 L C 1.274 178.074 176.870 -0.115 0.000 1.168 88 L CA -0.175 54.500 54.840 -0.274 0.000 0.815 88 L CB 0.394 42.120 42.059 -0.554 0.000 1.109 88 L HN 0.459 nan 8.230 nan 0.000 0.462 89 G N 2.240 111.001 108.800 -0.065 0.000 2.380 89 G HA2 0.425 4.385 3.960 -0.000 0.000 0.262 89 G HA3 0.425 4.385 3.960 -0.000 0.000 0.262 89 G C -0.604 174.286 174.900 -0.016 0.000 1.243 89 G CA -0.319 44.738 45.100 -0.071 0.000 0.865 89 G HN 0.330 nan 8.290 nan 0.000 0.513 90 V N 2.214 122.035 119.914 -0.154 0.000 2.630 90 V HA 0.605 4.724 4.120 -0.000 0.000 0.305 90 V C -0.798 175.155 176.094 -0.235 0.000 1.046 90 V CA -0.511 61.776 62.300 -0.023 0.000 0.934 90 V CB 1.541 33.352 31.823 -0.020 0.000 1.003 90 V HN 0.561 nan 8.190 nan 0.000 0.451 91 F N 2.176 122.150 119.950 0.041 0.000 2.536 91 F HA 0.393 4.920 4.527 -0.000 0.000 0.322 91 F C 0.481 176.323 175.800 0.070 0.000 1.144 91 F CA -1.006 57.005 58.000 0.017 0.000 0.924 91 F CB 1.354 40.360 39.000 0.010 0.000 1.181 91 F HN 0.634 nan 8.300 nan 0.000 0.438 92 E N 1.579 121.872 120.200 0.156 0.000 2.442 92 E HA 0.330 4.680 4.350 -0.000 0.000 0.262 92 E C -1.023 175.777 176.600 0.335 0.000 1.004 92 E CA -0.383 56.146 56.400 0.215 0.000 0.928 92 E CB 1.814 31.613 29.700 0.165 0.000 0.937 92 E HN 0.413 nan 8.360 nan 0.000 0.446 93 V N 1.468 121.617 119.914 0.392 0.000 2.864 93 V HA 0.443 4.563 4.120 -0.000 0.000 0.314 93 V C -1.174 175.131 176.094 0.351 0.000 1.073 93 V CA -0.601 61.952 62.300 0.421 0.000 0.956 93 V CB 1.879 33.878 31.823 0.293 0.000 1.023 93 V HN 0.936 nan 8.190 nan 0.000 0.435 94 E N 3.180 123.533 120.200 0.255 0.000 2.290 94 E HA 0.598 4.948 4.350 -0.000 0.000 0.274 94 E C -2.023 174.556 176.600 -0.035 0.000 0.889 94 E CA -0.569 55.828 56.400 -0.005 0.000 0.760 94 E CB 2.381 31.860 29.700 -0.368 0.000 1.206 94 E HN 0.545 nan 8.360 nan 0.000 0.419 95 V N 5.194 125.072 119.914 -0.061 0.000 2.347 95 V HA 0.383 4.503 4.120 -0.000 0.000 0.280 95 V C -0.587 175.462 176.094 -0.075 0.000 1.021 95 V CA -0.517 61.738 62.300 -0.075 0.000 0.847 95 V CB 1.130 32.890 31.823 -0.104 0.000 0.990 95 V HN 0.583 nan 8.190 nan 0.000 0.444 96 K N 3.236 123.609 120.400 -0.044 0.000 2.507 96 K HA 0.633 4.953 4.320 -0.000 0.000 0.252 96 K C -0.269 176.324 176.600 -0.012 0.000 0.943 96 K CA -0.700 55.537 56.287 -0.083 0.000 0.808 96 K CB 1.820 34.182 32.500 -0.230 0.000 1.142 96 K HN 0.561 nan 8.250 nan 0.000 0.426 97 E N 1.418 121.603 120.200 -0.026 0.000 2.513 97 E HA -0.238 4.112 4.350 -0.000 0.000 0.257 97 E C 0.473 177.070 176.600 -0.005 0.000 1.098 97 E CA 0.687 57.081 56.400 -0.012 0.000 0.752 97 E CB -1.622 28.074 29.700 -0.006 0.000 1.324 97 E HN 1.223 nan 8.360 nan 0.000 0.403 98 G N 0.177 108.967 108.800 -0.017 0.000 2.153 98 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.252 98 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.252 98 G C -0.119 174.740 174.900 -0.068 0.000 0.994 98 G CA 0.734 45.814 45.100 -0.033 0.000 0.698 98 G HN 0.303 nan 8.290 nan 0.000 0.521 99 E N -0.270 119.902 120.200 -0.046 0.000 2.210 99 E HA 0.598 4.948 4.350 -0.000 0.000 0.266 99 E C 0.007 176.525 176.600 -0.137 0.000 0.883 99 E CA -0.698 55.639 56.400 -0.104 0.000 0.761 99 E CB 1.845 31.530 29.700 -0.024 0.000 1.156 99 E HN 0.301 nan 8.360 nan 0.000 0.412 100 V N 5.534 125.249 119.914 -0.332 0.000 2.406 100 V HA 0.300 4.420 4.120 -0.000 0.000 0.272 100 V C -0.754 175.181 176.094 -0.266 0.000 1.043 100 V CA -0.335 61.770 62.300 -0.324 0.000 0.915 100 V CB -0.112 31.422 31.823 -0.483 0.000 0.988 100 V HN 0.569 nan 8.190 nan 0.000 0.466 101 Y N 3.134 123.393 120.300 -0.068 0.000 2.409 101 Y HA 0.664 5.214 4.550 -0.000 0.000 0.343 101 Y C 0.018 176.111 175.900 0.321 0.000 0.973 101 Y CA -0.888 57.275 58.100 0.104 0.000 1.064 101 Y CB 2.113 40.599 38.460 0.043 0.000 1.207 101 Y HN 0.425 nan 8.280 nan 0.000 0.452 102 V N 3.028 123.219 119.914 0.463 0.000 2.555 102 V HA 0.864 4.984 4.120 -0.000 0.000 0.302 102 V C -0.082 176.137 176.094 0.208 0.000 1.038 102 V CA -0.943 61.568 62.300 0.351 0.000 0.887 102 V CB 1.208 33.107 31.823 0.128 0.000 0.991 102 V HN 0.992 nan 8.190 nan 0.000 0.434 103 A N 4.465 127.217 122.820 -0.112 0.000 2.586 103 A HA 0.373 4.692 4.320 -0.000 0.000 0.231 103 A C 1.537 179.043 177.584 -0.131 0.000 1.055 103 A CA 0.742 52.456 52.037 -0.539 0.000 0.756 103 A CB 0.041 18.773 19.000 -0.447 0.000 0.988 103 A HN 1.708 nan 8.150 nan 0.000 0.509 104 G N 0.577 109.250 108.800 -0.212 0.000 2.403 104 G HA2 0.207 4.167 3.960 -0.000 0.000 0.216 104 G HA3 0.207 4.167 3.960 -0.000 0.000 0.216 104 G C 0.323 175.270 174.900 0.080 0.000 1.154 104 G CA 1.162 46.238 45.100 -0.041 0.000 0.784 104 G HN 0.758 nan 8.290 nan 0.000 0.538 105 E N -1.040 119.179 120.200 0.033 0.000 2.312 105 E HA 0.452 4.802 4.350 -0.000 0.000 0.267 105 E C -0.360 176.133 176.600 -0.178 0.000 0.894 105 E CA -0.858 55.569 56.400 0.046 0.000 0.773 105 E CB 1.812 31.488 29.700 -0.039 0.000 1.241 105 E HN 0.108 nan 8.360 nan 0.000 0.432 106 K N 2.011 122.109 120.400 -0.504 0.000 2.559 106 K HA -0.017 4.303 4.320 -0.000 0.000 0.279 106 K C -0.379 175.936 176.600 -0.475 0.000 0.967 106 K CA 0.701 56.399 56.287 -0.980 0.000 1.000 106 K CB 0.439 32.491 32.500 -0.747 0.000 0.890 106 K HN 0.558 nan 8.250 nan 0.000 0.501 107 K N 0.000 120.151 120.400 -0.415 0.000 2.780 107 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 107 K CA 0.000 56.153 56.287 -0.223 0.000 0.838 107 K CB 0.000 32.394 32.500 -0.177 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543