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 2de5_1_D DATA FIRST_RESID 4 DATA SEQUENCE IWLKVCAASD MQPGTIRRVN RVGAAPLAVY RVGDQFYATE DTCTHGIASL DATA SEQUENCE SEGTLDGDVI ECPFHGGAFN VCTGMPASSP CTVPLGVFEV EVKEGEVYVA DATA SEQUENCE GEKKL 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 0.000 176.005 176.117 -0.187 0.000 1.063 4 I CA 0.000 61.290 61.300 -0.016 0.000 1.566 4 I CB 0.000 38.057 38.000 0.095 0.000 1.214 5 W N 2.564 123.875 121.300 0.019 0.000 2.719 5 W HA 0.756 5.415 4.660 -0.001 0.000 0.352 5 W C -0.472 176.096 176.519 0.082 0.000 1.085 5 W CA -0.472 56.903 57.345 0.051 0.000 1.187 5 W CB 1.174 30.639 29.460 0.008 0.000 1.417 5 W HN -0.305 nan 8.180 nan 0.000 0.557 6 L N 1.929 123.360 121.223 0.347 0.000 2.386 6 L HA 0.469 4.808 4.340 -0.001 0.000 0.271 6 L C -0.280 176.751 176.870 0.268 0.000 0.993 6 L CA -1.304 53.675 54.840 0.231 0.000 0.819 6 L CB 1.720 43.839 42.059 0.100 0.000 1.294 6 L HN 0.261 nan 8.230 nan 0.000 0.414 7 K N 1.678 122.191 120.400 0.189 0.000 2.316 7 K HA 0.218 4.537 4.320 -0.001 0.000 0.289 7 K C 0.433 176.992 176.600 -0.068 0.000 1.070 7 K CA -0.337 55.961 56.287 0.017 0.000 0.928 7 K CB 1.749 34.260 32.500 0.017 0.000 1.039 7 K HN 0.382 nan 8.250 nan 0.000 0.480 8 V N 2.134 121.961 119.914 -0.145 0.000 2.326 8 V HA -0.061 4.059 4.120 -0.001 0.000 0.237 8 V C 0.901 176.914 176.094 -0.136 0.000 1.044 8 V CA 0.871 63.101 62.300 -0.117 0.000 1.035 8 V CB -0.269 31.487 31.823 -0.111 0.000 0.675 8 V HN 1.067 nan 8.190 nan 0.000 0.470 9 C N -1.721 117.461 119.300 -0.196 0.000 3.253 9 C HA 0.824 5.283 4.460 -0.001 0.000 0.362 9 C C -0.242 174.617 174.990 -0.219 0.000 1.487 9 C CA -0.975 57.946 59.018 -0.162 0.000 1.179 9 C CB 0.880 28.565 27.740 -0.092 0.000 1.660 9 C HN 0.693 nan 8.230 nan 0.000 0.438 10 A N 0.522 123.252 122.820 -0.150 0.000 2.363 10 A HA 0.686 5.005 4.320 -0.001 0.000 0.270 10 A C 1.352 178.870 177.584 -0.110 0.000 1.121 10 A CA 0.330 52.279 52.037 -0.147 0.000 0.800 10 A CB 0.416 19.364 19.000 -0.087 0.000 1.052 10 A HN 2.502 nan 8.150 nan 0.000 0.493 11 A N 1.949 124.684 122.820 -0.142 0.000 2.139 11 A HA -0.118 4.202 4.320 -0.001 0.000 0.221 11 A C 2.341 180.000 177.584 0.125 0.000 1.159 11 A CA 2.353 54.392 52.037 0.003 0.000 0.662 11 A CB -0.633 18.375 19.000 0.013 0.000 0.796 11 A HN 1.165 nan 8.150 nan 0.000 0.463 12 S N 0.027 115.751 115.700 0.040 0.000 2.371 12 S HA -0.159 4.310 4.470 -0.001 0.000 0.224 12 S C 1.414 176.039 174.600 0.041 0.000 1.029 12 S CA 1.545 59.768 58.200 0.039 0.000 0.978 12 S CB -0.487 62.719 63.200 0.010 0.000 0.833 12 S HN 0.627 nan 8.310 nan 0.000 0.466 13 D N 0.953 121.368 120.400 0.026 0.000 2.309 13 D HA 0.012 4.652 4.640 -0.001 0.000 0.212 13 D C 0.348 176.675 176.300 0.046 0.000 0.968 13 D CA 0.853 54.867 54.000 0.023 0.000 0.882 13 D CB -0.089 40.711 40.800 0.001 0.000 0.918 13 D HN 0.422 nan 8.370 nan 0.000 0.503 14 M N 1.067 120.722 119.600 0.091 0.000 2.114 14 M HA 0.205 4.684 4.480 -0.001 0.000 0.332 14 M C -0.306 176.033 176.300 0.065 0.000 1.014 14 M CA -0.671 54.690 55.300 0.100 0.000 0.956 14 M CB 1.904 34.624 32.600 0.201 0.000 1.551 14 M HN -0.183 nan 8.290 nan 0.000 0.427 15 Q N 4.618 124.436 119.800 0.030 0.000 2.340 15 Q HA 0.362 4.701 4.340 -0.001 0.000 0.249 15 Q C -2.182 173.808 176.000 -0.017 0.000 0.957 15 Q CA -1.419 54.389 55.803 0.010 0.000 0.882 15 Q CB 0.694 29.438 28.738 0.010 0.000 1.235 15 Q HN 0.363 nan 8.270 nan 0.000 0.439 16 P HA -0.019 nan 4.420 nan 0.000 0.268 16 P C 0.301 177.585 177.300 -0.026 0.000 1.204 16 P CA 0.659 63.723 63.100 -0.060 0.000 0.768 16 P CB 0.463 32.133 31.700 -0.050 0.000 0.842 17 G N 1.510 110.299 108.800 -0.019 0.000 2.131 17 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.223 17 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.223 17 G C 0.158 175.079 174.900 0.036 0.000 0.990 17 G CA 0.258 45.367 45.100 0.016 0.000 0.671 17 G HN 0.898 nan 8.290 nan 0.000 0.521 18 T N -1.412 113.160 114.554 0.030 0.000 2.942 18 T HA 0.825 5.175 4.350 -0.001 0.000 0.289 18 T C 0.022 174.753 174.700 0.051 0.000 1.044 18 T CA -0.881 61.242 62.100 0.038 0.000 1.023 18 T CB 2.658 71.538 68.868 0.021 0.000 1.123 18 T HN 0.592 nan 8.240 nan 0.000 0.512 19 I N 0.299 120.881 120.570 0.021 0.000 2.740 19 I HA 0.654 4.824 4.170 -0.001 0.000 0.303 19 I C -0.004 176.061 176.117 -0.086 0.000 1.044 19 I CA -1.161 60.100 61.300 -0.064 0.000 1.064 19 I CB 2.282 40.236 38.000 -0.076 0.000 1.249 19 I HN 0.570 nan 8.210 nan 0.000 0.433 20 R N 3.587 123.999 120.500 -0.148 0.000 2.514 20 R HA 0.397 4.737 4.340 -0.001 0.000 0.296 20 R C -0.886 175.327 176.300 -0.146 0.000 1.012 20 R CA -0.779 55.259 56.100 -0.102 0.000 0.897 20 R CB 1.756 32.027 30.300 -0.048 0.000 1.184 20 R HN 0.659 nan 8.270 nan 0.000 0.440 21 R N 3.374 123.803 120.500 -0.118 0.000 2.340 21 R HA 0.296 4.635 4.340 -0.001 0.000 0.300 21 R C -1.181 175.055 176.300 -0.106 0.000 1.069 21 R CA -0.227 55.799 56.100 -0.124 0.000 0.984 21 R CB 1.008 31.251 30.300 -0.095 0.000 1.003 21 R HN 0.287 nan 8.270 nan 0.000 0.459 22 V N 5.738 125.577 119.914 -0.124 0.000 2.326 22 V HA 0.224 4.343 4.120 -0.001 0.000 0.281 22 V C -0.400 175.629 176.094 -0.107 0.000 1.015 22 V CA -1.012 61.224 62.300 -0.108 0.000 0.823 22 V CB 1.223 32.975 31.823 -0.119 0.000 1.009 22 V HN 0.816 nan 8.190 nan 0.000 0.436 23 N N 4.678 123.331 118.700 -0.078 0.000 2.529 23 N HA 0.466 5.206 4.740 -0.001 0.000 0.278 23 N C -0.286 175.187 175.510 -0.061 0.000 1.146 23 N CA -0.272 52.737 53.050 -0.068 0.000 0.980 23 N CB 1.521 39.979 38.487 -0.049 0.000 1.124 23 N HN 0.562 nan 8.380 nan 0.000 0.458 24 R N 0.534 120.998 120.500 -0.059 0.000 2.476 24 R HA 0.286 4.625 4.340 -0.001 0.000 0.305 24 R C -0.401 175.881 176.300 -0.030 0.000 0.965 24 R CA -0.898 55.175 56.100 -0.046 0.000 0.867 24 R CB 1.579 31.844 30.300 -0.058 0.000 1.176 24 R HN 0.350 nan 8.270 nan 0.000 0.447 25 V N 0.488 120.390 119.914 -0.020 0.000 2.540 25 V HA 0.344 4.463 4.120 -0.001 0.000 0.297 25 V C 1.213 177.301 176.094 -0.010 0.000 1.024 25 V CA 0.796 63.088 62.300 -0.013 0.000 1.105 25 V CB 0.489 32.307 31.823 -0.008 0.000 0.938 25 V HN 1.053 nan 8.190 nan 0.000 0.482 26 G N 2.072 110.867 108.800 -0.008 0.000 2.184 26 G HA2 0.087 4.046 3.960 -0.001 0.000 0.264 26 G HA3 0.087 4.046 3.960 -0.001 0.000 0.264 26 G C 0.311 175.209 174.900 -0.004 0.000 0.975 26 G CA 0.192 45.290 45.100 -0.005 0.000 0.642 26 G HN 2.263 nan 8.290 nan 0.000 0.536 27 A N -0.981 121.833 122.820 -0.009 0.000 2.569 27 A HA 1.048 5.368 4.320 -0.001 0.000 0.290 27 A C 0.247 177.819 177.584 -0.021 0.000 1.136 27 A CA 0.440 52.472 52.037 -0.008 0.000 0.710 27 A CB 0.892 19.890 19.000 -0.003 0.000 1.303 27 A HN 2.030 nan 8.150 nan 0.000 0.413 28 A N 1.542 124.351 122.820 -0.018 0.000 2.407 28 A HA 0.636 4.956 4.320 -0.001 0.000 0.248 28 A C -2.112 175.428 177.584 -0.074 0.000 1.082 28 A CA -1.087 50.930 52.037 -0.034 0.000 0.785 28 A CB -0.547 18.443 19.000 -0.017 0.000 1.020 28 A HN 0.605 nan 8.150 nan 0.000 0.489 29 P HA 0.309 nan 4.420 nan 0.000 0.272 29 P C -0.827 176.363 177.300 -0.184 0.000 1.230 29 P CA 0.181 63.209 63.100 -0.121 0.000 0.788 29 P CB 0.627 32.270 31.700 -0.094 0.000 0.949 30 L N 0.493 121.575 121.223 -0.235 0.000 2.301 30 L HA 0.783 5.122 4.340 -0.001 0.000 0.264 30 L C 0.123 176.845 176.870 -0.247 0.000 1.016 30 L CA -1.236 53.408 54.840 -0.326 0.000 0.821 30 L CB 2.012 43.765 42.059 -0.510 0.000 1.346 30 L HN 0.369 nan 8.230 nan 0.000 0.429 31 A N 1.160 123.830 122.820 -0.251 0.000 2.356 31 A HA 0.755 5.075 4.320 -0.001 0.000 0.310 31 A C -1.043 176.280 177.584 -0.435 0.000 1.075 31 A CA -0.471 51.349 52.037 -0.362 0.000 0.746 31 A CB 1.652 20.395 19.000 -0.427 0.000 1.221 31 A HN 0.338 nan 8.150 nan 0.000 0.443 32 V N 3.099 122.767 119.914 -0.409 0.000 2.417 32 V HA 0.479 4.599 4.120 -0.001 0.000 0.291 32 V C -1.209 174.732 176.094 -0.255 0.000 1.024 32 V CA -0.323 61.870 62.300 -0.179 0.000 0.861 32 V CB 0.823 32.645 31.823 -0.002 0.000 0.985 32 V HN 0.756 nan 8.190 nan 0.000 0.436 33 Y N 2.989 123.383 120.300 0.157 0.000 2.429 33 Y HA 0.665 5.215 4.550 -0.001 0.000 0.342 33 Y C 0.260 176.182 175.900 0.036 0.000 1.004 33 Y CA -1.115 57.052 58.100 0.111 0.000 1.075 33 Y CB 1.440 39.979 38.460 0.132 0.000 1.214 33 Y HN 0.515 nan 8.280 nan 0.000 0.455 34 R N 2.039 122.562 120.500 0.037 0.000 2.272 34 R HA 0.620 4.959 4.340 -0.001 0.000 0.323 34 R C -1.952 174.260 176.300 -0.145 0.000 1.002 34 R CA -0.424 55.467 56.100 -0.348 0.000 0.900 34 R CB 0.531 30.501 30.300 -0.549 0.000 1.151 34 R HN 0.646 nan 8.270 nan 0.000 0.507 35 V N 6.217 126.097 119.914 -0.057 0.000 2.270 35 V HA 0.377 4.497 4.120 -0.001 0.000 0.263 35 V C 1.138 177.216 176.094 -0.028 0.000 1.066 35 V CA 0.634 62.955 62.300 0.035 0.000 0.857 35 V CB 0.166 32.100 31.823 0.185 0.000 1.099 35 V HN 1.153 nan 8.190 nan 0.000 0.476 36 G N 4.517 113.277 108.800 -0.067 0.000 3.031 36 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.289 36 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.289 36 G C 0.382 175.211 174.900 -0.119 0.000 1.393 36 G CA 0.470 45.533 45.100 -0.061 0.000 1.010 36 G HN 0.542 nan 8.290 nan 0.000 0.579 37 D N 1.025 121.362 120.400 -0.105 0.000 2.500 37 D HA 0.200 4.840 4.640 -0.001 0.000 0.217 37 D C 0.602 176.832 176.300 -0.117 0.000 1.159 37 D CA 0.225 54.167 54.000 -0.096 0.000 0.828 37 D CB 0.646 41.444 40.800 -0.003 0.000 1.039 37 D HN 0.361 nan 8.370 nan 0.000 0.512 38 Q N 0.182 119.869 119.800 -0.188 0.000 2.226 38 Q HA 0.439 4.778 4.340 -0.001 0.000 0.256 38 Q C -0.621 175.083 176.000 -0.493 0.000 0.962 38 Q CA -0.347 55.334 55.803 -0.204 0.000 0.887 38 Q CB 1.697 30.324 28.738 -0.185 0.000 1.282 38 Q HN -0.051 nan 8.270 nan 0.000 0.449 39 F N 0.852 120.550 119.950 -0.420 0.000 2.538 39 F HA 0.518 5.044 4.527 -0.001 0.000 0.325 39 F C -0.580 174.883 175.800 -0.561 0.000 1.066 39 F CA -0.643 57.170 58.000 -0.312 0.000 0.946 39 F CB 1.205 40.142 39.000 -0.104 0.000 1.199 39 F HN 0.335 nan 8.300 nan 0.000 0.473 40 Y N 0.291 120.797 120.300 0.343 0.000 2.562 40 Y HA 0.760 5.309 4.550 -0.000 0.000 0.345 40 Y C -0.491 175.638 175.900 0.382 0.000 1.045 40 Y CA -1.560 56.724 58.100 0.307 0.000 1.028 40 Y CB 2.036 40.623 38.460 0.211 0.000 1.297 40 Y HN 0.709 nan 8.280 nan 0.000 0.463 41 A N 1.032 124.147 122.820 0.492 0.000 2.486 41 A HA 0.895 5.214 4.320 -0.001 0.000 0.300 41 A C -0.558 177.261 177.584 0.391 0.000 1.048 41 A CA -0.229 52.026 52.037 0.364 0.000 0.696 41 A CB 1.531 20.659 19.000 0.213 0.000 1.278 41 A HN 0.872 nan 8.150 nan 0.000 0.405 42 T N -1.168 113.574 114.554 0.312 0.000 2.681 42 T HA 0.636 4.985 4.350 -0.001 0.000 0.296 42 T C -0.503 174.239 174.700 0.070 0.000 1.157 42 T CA -0.750 61.533 62.100 0.306 0.000 1.025 42 T CB 0.682 69.693 68.868 0.239 0.000 1.441 42 T HN 0.626 nan 8.240 nan 0.000 0.504 43 E N 0.332 120.603 120.200 0.118 0.000 2.404 43 E HA 0.151 4.501 4.350 -0.001 0.000 0.261 43 E C 0.199 176.762 176.600 -0.061 0.000 1.074 43 E CA -0.050 56.345 56.400 -0.009 0.000 0.917 43 E CB 0.728 30.453 29.700 0.041 0.000 0.965 43 E HN 0.793 nan 8.360 nan 0.000 0.433 44 D N 0.786 121.125 120.400 -0.101 0.000 2.213 44 D HA -0.056 4.584 4.640 -0.001 0.000 0.205 44 D C -0.179 176.079 176.300 -0.070 0.000 0.961 44 D CA 0.581 54.527 54.000 -0.089 0.000 0.853 44 D CB 0.363 41.095 40.800 -0.114 0.000 0.967 44 D HN 0.249 nan 8.370 nan 0.000 0.496 45 T N 0.774 115.286 114.554 -0.071 0.000 2.814 45 T HA 0.104 4.453 4.350 -0.001 0.000 0.297 45 T C 0.107 174.773 174.700 -0.056 0.000 0.956 45 T CA -0.530 61.528 62.100 -0.069 0.000 1.123 45 T CB 0.748 69.585 68.868 -0.052 0.000 0.902 45 T HN 0.200 nan 8.240 nan 0.000 0.528 46 C N 4.915 124.195 119.300 -0.033 0.000 2.642 46 C HA 0.137 4.597 4.460 -0.001 0.000 0.420 46 C C 2.397 177.455 174.990 0.114 0.000 1.349 46 C CA 0.324 59.394 59.018 0.086 0.000 1.821 46 C CB -0.636 27.196 27.740 0.153 0.000 2.637 46 C HN 1.095 nan 8.230 nan 0.000 0.605 47 T N 1.073 115.731 114.554 0.173 0.000 3.051 47 T HA -0.171 4.179 4.350 -0.001 0.000 0.269 47 T C 1.564 176.410 174.700 0.243 0.000 1.127 47 T CA 1.778 63.981 62.100 0.172 0.000 1.107 47 T CB -0.566 68.407 68.868 0.174 0.000 0.898 47 T HN 0.932 nan 8.240 nan 0.000 0.517 48 H N 0.686 119.885 119.070 0.215 0.000 2.551 48 H HA 0.356 4.911 4.556 -0.001 0.000 0.266 48 H C 1.128 176.557 175.328 0.168 0.000 0.964 48 H CA 0.825 56.978 56.048 0.175 0.000 1.180 48 H CB 0.097 29.972 29.762 0.188 0.000 1.408 48 H HN 0.582 nan 8.280 nan 0.000 0.563 49 G N 0.733 109.589 108.800 0.094 0.000 2.929 49 G HA2 0.136 4.095 3.960 -0.001 0.000 0.123 49 G HA3 0.136 4.095 3.960 -0.001 0.000 0.123 49 G C 0.002 174.921 174.900 0.032 0.000 1.212 49 G CA 0.159 45.293 45.100 0.057 0.000 1.238 49 G HN 0.221 nan 8.290 nan 0.000 0.617 50 I N -1.154 119.421 120.570 0.009 0.000 3.994 50 I HA 0.708 4.877 4.170 -0.001 0.000 0.323 50 I C 0.727 176.662 176.117 -0.303 0.000 1.501 50 I CA -0.230 61.037 61.300 -0.055 0.000 1.112 50 I CB 0.841 38.879 38.000 0.064 0.000 1.254 50 I HN 0.452 nan 8.210 nan 0.000 0.495 51 A N 1.294 123.689 122.820 -0.709 0.000 2.386 51 A HA 0.510 4.830 4.320 -0.001 0.000 0.248 51 A C 0.336 177.650 177.584 -0.449 0.000 1.082 51 A CA -0.010 51.334 52.037 -1.155 0.000 0.789 51 A CB 0.591 18.677 19.000 -1.523 0.000 1.025 51 A HN 0.412 nan 8.150 nan 0.000 0.490 52 S N 1.437 116.943 115.700 -0.323 0.000 2.410 52 S HA 0.356 4.825 4.470 -0.001 0.000 0.304 52 S C 0.949 175.494 174.600 -0.092 0.000 1.095 52 S CA -0.703 57.408 58.200 -0.148 0.000 1.089 52 S CB -0.325 62.819 63.200 -0.092 0.000 0.968 52 S HN 0.552 nan 8.310 nan 0.000 0.480 53 L N 4.367 125.566 121.223 -0.040 0.000 2.265 53 L HA -0.077 4.263 4.340 -0.001 0.000 0.215 53 L C 2.651 179.550 176.870 0.048 0.000 1.117 53 L CA 1.256 56.126 54.840 0.051 0.000 0.782 53 L CB -0.617 41.524 42.059 0.137 0.000 0.914 53 L HN 0.821 nan 8.230 nan 0.000 0.441 54 S N -0.960 114.724 115.700 -0.028 0.000 2.474 54 S HA -0.153 4.316 4.470 -0.001 0.000 0.235 54 S C 1.411 176.002 174.600 -0.015 0.000 0.997 54 S CA 0.774 58.938 58.200 -0.059 0.000 0.949 54 S CB -0.231 62.909 63.200 -0.101 0.000 0.766 54 S HN 0.534 nan 8.310 nan 0.000 0.517 55 E N 1.085 121.286 120.200 0.001 0.000 2.463 55 E HA 0.270 4.620 4.350 -0.001 0.000 0.193 55 E C 1.068 177.694 176.600 0.044 0.000 1.041 55 E CA -0.103 56.309 56.400 0.021 0.000 0.879 55 E CB 0.413 30.128 29.700 0.024 0.000 0.997 55 E HN 0.642 nan 8.360 nan 0.000 0.478 56 G N 0.258 109.093 108.800 0.058 0.000 2.543 56 G HA2 0.271 4.231 3.960 -0.001 0.000 0.267 56 G HA3 0.271 4.231 3.960 -0.001 0.000 0.267 56 G C -0.276 174.671 174.900 0.079 0.000 1.406 56 G CA -0.275 44.871 45.100 0.077 0.000 1.048 56 G HN -0.039 nan 8.290 nan 0.000 0.548 57 T N 0.323 114.924 114.554 0.079 0.000 2.792 57 T HA 0.420 4.770 4.350 -0.001 0.000 0.280 57 T C -0.841 173.904 174.700 0.076 0.000 0.990 57 T CA -0.241 61.900 62.100 0.067 0.000 0.960 57 T CB 1.632 70.528 68.868 0.046 0.000 0.939 57 T HN 0.337 nan 8.240 nan 0.000 0.439 58 L N 3.453 124.726 121.223 0.083 0.000 2.275 58 L HA 0.620 4.960 4.340 -0.001 0.000 0.288 58 L C -0.643 176.250 176.870 0.039 0.000 1.046 58 L CA -0.236 54.651 54.840 0.079 0.000 0.805 58 L CB 1.006 43.143 42.059 0.130 0.000 1.193 58 L HN 0.590 nan 8.230 nan 0.000 0.426 59 D N 4.330 124.739 120.400 0.015 0.000 2.420 59 D HA 0.586 5.226 4.640 -0.001 0.000 0.255 59 D C 0.502 176.795 176.300 -0.012 0.000 1.185 59 D CA 0.749 54.751 54.000 0.003 0.000 0.904 59 D CB 0.738 41.536 40.800 -0.002 0.000 1.102 59 D HN 0.883 nan 8.370 nan 0.000 0.534 60 G N 4.218 113.014 108.800 -0.007 0.000 2.536 60 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.277 60 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.277 60 G C 0.455 175.335 174.900 -0.033 0.000 1.155 60 G CA 0.389 45.480 45.100 -0.016 0.000 0.960 60 G HN 0.639 nan 8.290 nan 0.000 0.544 61 D N 0.445 120.804 120.400 -0.068 0.000 2.463 61 D HA 0.383 5.023 4.640 -0.001 0.000 0.224 61 D C 0.386 176.587 176.300 -0.164 0.000 1.174 61 D CA 0.205 54.122 54.000 -0.138 0.000 0.829 61 D CB 0.401 41.094 40.800 -0.179 0.000 0.993 61 D HN 0.572 nan 8.370 nan 0.000 0.497 62 V N 1.514 121.364 119.914 -0.107 0.000 2.409 62 V HA 0.338 4.458 4.120 -0.001 0.000 0.291 62 V C -0.429 175.628 176.094 -0.061 0.000 1.020 62 V CA -1.070 61.177 62.300 -0.088 0.000 0.848 62 V CB 1.734 33.521 31.823 -0.060 0.000 0.990 62 V HN 0.087 nan 8.190 nan 0.000 0.430 63 I N 4.190 124.729 120.570 -0.052 0.000 2.359 63 I HA 0.459 4.628 4.170 -0.001 0.000 0.294 63 I C 0.002 176.166 176.117 0.079 0.000 0.987 63 I CA -0.008 61.313 61.300 0.036 0.000 1.225 63 I CB 1.416 39.459 38.000 0.072 0.000 1.366 63 I HN 0.809 nan 8.210 nan 0.000 0.466 64 E N 7.182 127.424 120.200 0.070 0.000 2.156 64 E HA 0.239 4.588 4.350 -0.001 0.000 0.279 64 E C -1.108 175.539 176.600 0.079 0.000 0.965 64 E CA -0.763 55.664 56.400 0.046 0.000 0.789 64 E CB 1.240 30.953 29.700 0.022 0.000 1.098 64 E HN 0.825 nan 8.360 nan 0.000 0.397 65 C N 7.296 126.644 119.300 0.080 0.000 2.653 65 C HA 0.224 4.683 4.460 -0.001 0.000 0.421 65 C C -0.831 174.210 174.990 0.086 0.000 1.334 65 C CA -1.547 57.526 59.018 0.093 0.000 1.885 65 C CB 0.284 28.092 27.740 0.114 0.000 2.645 65 C HN 0.733 nan 8.230 nan 0.000 0.601 66 P HA -0.080 nan 4.420 nan 0.000 0.223 66 P C 1.314 178.755 177.300 0.235 0.000 1.151 66 P CA 1.442 64.628 63.100 0.144 0.000 0.787 66 P CB -0.015 31.773 31.700 0.147 0.000 0.788 67 F N 0.676 120.553 119.950 -0.122 0.000 2.074 67 F HA -0.030 4.497 4.527 -0.001 0.000 0.290 67 F C 2.097 177.633 175.800 -0.440 0.000 1.118 67 F CA 1.373 59.164 58.000 -0.348 0.000 1.199 67 F CB -1.369 37.322 39.000 -0.516 0.000 1.012 67 F HN 0.097 nan 8.300 nan 0.000 0.472 68 H N -2.263 116.970 119.070 0.271 0.000 3.058 68 H HA 0.413 4.969 4.556 -0.000 0.000 0.266 68 H C 1.464 176.813 175.328 0.035 0.000 1.135 68 H CA 0.406 56.530 56.048 0.127 0.000 1.174 68 H CB 0.566 30.406 29.762 0.131 0.000 1.581 68 H HN 0.289 nan 8.280 nan 0.000 0.553 69 G N 0.800 109.664 108.800 0.105 0.000 2.157 69 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.248 69 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.248 69 G C 0.785 175.666 174.900 -0.032 0.000 0.979 69 G CA -0.041 45.080 45.100 0.034 0.000 0.650 69 G HN 0.698 nan 8.290 nan 0.000 0.529 70 G N -0.460 108.306 108.800 -0.057 0.000 2.636 70 G HA2 0.746 4.705 3.960 -0.001 0.000 0.246 70 G HA3 0.746 4.705 3.960 -0.001 0.000 0.246 70 G C 0.149 174.900 174.900 -0.249 0.000 1.216 70 G CA 0.656 45.632 45.100 -0.207 0.000 0.854 70 G HN 1.726 nan 8.290 nan 0.000 0.572 71 A N -0.385 122.166 122.820 -0.449 0.000 2.606 71 A HA 0.845 5.164 4.320 -0.001 0.000 0.293 71 A C -1.515 175.691 177.584 -0.631 0.000 1.082 71 A CA -0.710 51.105 52.037 -0.371 0.000 0.685 71 A CB 1.243 20.145 19.000 -0.164 0.000 1.284 71 A HN 0.650 nan 8.150 nan 0.000 0.408 72 F N 0.438 120.358 119.950 -0.049 0.000 2.613 72 F HA 0.476 5.003 4.527 -0.000 0.000 0.314 72 F C 0.290 176.018 175.800 -0.121 0.000 1.075 72 F CA -0.830 57.130 58.000 -0.068 0.000 0.945 72 F CB 1.846 40.815 39.000 -0.051 0.000 1.310 72 F HN 0.574 nan 8.300 nan 0.000 0.467 73 N N 1.280 120.029 118.700 0.082 0.000 2.408 73 N HA 0.144 4.884 4.740 -0.001 0.000 0.257 73 N C 0.829 176.258 175.510 -0.135 0.000 1.064 73 N CA -0.074 52.937 53.050 -0.065 0.000 0.952 73 N CB 1.821 40.268 38.487 -0.067 0.000 1.093 73 N HN 0.662 nan 8.380 nan 0.000 0.490 74 V N 1.777 121.512 119.914 -0.298 0.000 3.078 74 V HA -0.117 4.003 4.120 -0.001 0.000 0.265 74 V C 1.843 177.728 176.094 -0.347 0.000 1.122 74 V CA 0.844 62.888 62.300 -0.426 0.000 1.141 74 V CB -1.140 30.178 31.823 -0.842 0.000 0.735 74 V HN 0.669 nan 8.190 nan 0.000 0.498 75 C N 1.592 120.631 119.300 -0.434 0.000 2.538 75 C HA 0.028 4.487 4.460 -0.001 0.000 0.281 75 C C 2.996 177.898 174.990 -0.147 0.000 1.320 75 C CA 1.290 60.037 59.018 -0.452 0.000 1.714 75 C CB -0.760 26.663 27.740 -0.529 0.000 2.095 75 C HN 0.753 nan 8.230 nan 0.000 0.497 76 T N -2.716 111.771 114.554 -0.111 0.000 3.037 76 T HA 0.347 4.696 4.350 -0.001 0.000 0.252 76 T C 1.619 176.309 174.700 -0.017 0.000 1.073 76 T CA 1.345 63.420 62.100 -0.042 0.000 1.091 76 T CB -0.051 68.798 68.868 -0.031 0.000 0.935 76 T HN 0.932 nan 8.240 nan 0.000 0.488 77 G N 1.712 110.501 108.800 -0.020 0.000 2.179 77 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.260 77 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.260 77 G C 0.094 175.051 174.900 0.094 0.000 0.977 77 G CA 0.249 45.346 45.100 -0.005 0.000 0.641 77 G HN 0.468 nan 8.290 nan 0.000 0.533 78 M N 0.725 120.385 119.600 0.101 0.000 2.233 78 M HA 0.318 4.797 4.480 -0.001 0.000 0.350 78 M C -2.140 174.283 176.300 0.204 0.000 1.176 78 M CA -2.814 52.566 55.300 0.133 0.000 1.150 78 M CB 0.010 32.641 32.600 0.053 0.000 1.530 78 M HN -0.128 nan 8.290 nan 0.000 0.459 79 P HA 0.061 nan 4.420 nan 0.000 0.265 79 P C -0.332 176.909 177.300 -0.098 0.000 1.193 79 P CA 0.289 63.364 63.100 -0.041 0.000 0.765 79 P CB 0.582 32.246 31.700 -0.060 0.000 0.823 80 A N 2.068 124.772 122.820 -0.193 0.000 2.127 80 A HA 0.286 4.606 4.320 -0.001 0.000 0.204 80 A C 0.526 178.023 177.584 -0.144 0.000 1.243 80 A CA 0.837 52.797 52.037 -0.129 0.000 0.887 80 A CB 0.237 19.176 19.000 -0.102 0.000 0.933 80 A HN 0.473 nan 8.150 nan 0.000 0.479 81 S N -0.076 115.496 115.700 -0.213 0.000 2.549 81 S HA 0.521 4.991 4.470 -0.001 0.000 0.280 81 S C -0.120 174.353 174.600 -0.212 0.000 1.109 81 S CA -0.311 57.785 58.200 -0.174 0.000 0.905 81 S CB 1.821 64.933 63.200 -0.146 0.000 1.081 81 S HN 0.638 nan 8.310 nan 0.000 0.477 82 S N 2.167 117.773 115.700 -0.158 0.000 2.589 82 S HA 0.271 4.741 4.470 -0.001 0.000 0.265 82 S C -1.868 172.609 174.600 -0.205 0.000 1.342 82 S CA -0.703 57.396 58.200 -0.168 0.000 1.005 82 S CB -0.052 63.080 63.200 -0.113 0.000 0.909 82 S HN 0.616 nan 8.310 nan 0.000 0.555 83 P HA 0.191 nan 4.420 nan 0.000 0.249 83 P C -0.203 176.897 177.300 -0.333 0.000 1.229 83 P CA -0.241 62.654 63.100 -0.341 0.000 0.788 83 P CB -0.522 30.870 31.700 -0.513 0.000 1.072 84 C N 1.256 120.353 119.300 -0.340 0.000 2.642 84 C HA 0.186 4.646 4.460 -0.001 0.000 0.420 84 C C 2.072 177.009 174.990 -0.088 0.000 1.349 84 C CA 0.936 59.830 59.018 -0.207 0.000 1.821 84 C CB -0.306 27.111 27.740 -0.538 0.000 2.637 84 C HN 0.417 nan 8.230 nan 0.000 0.605 85 T N -1.679 112.908 114.554 0.056 0.000 3.029 85 T HA 0.111 4.461 4.350 -0.001 0.000 0.256 85 T C -0.044 174.726 174.700 0.118 0.000 0.914 85 T CA 0.023 62.161 62.100 0.063 0.000 0.880 85 T CB -0.156 68.745 68.868 0.055 0.000 1.246 85 T HN 0.339 nan 8.240 nan 0.000 0.523 86 V N 5.551 125.576 119.914 0.184 0.000 2.385 86 V HA 0.414 4.533 4.120 -0.001 0.000 0.269 86 V C -2.219 174.010 176.094 0.225 0.000 1.043 86 V CA -2.217 60.184 62.300 0.168 0.000 0.906 86 V CB 0.971 32.878 31.823 0.140 0.000 0.995 86 V HN 0.312 nan 8.190 nan 0.000 0.467 87 P HA 0.006 nan 4.420 nan 0.000 0.266 87 P C -0.489 176.810 177.300 -0.002 0.000 1.193 87 P CA -0.261 62.911 63.100 0.120 0.000 0.770 87 P CB 0.976 32.714 31.700 0.064 0.000 0.836 88 L N 2.789 123.925 121.223 -0.144 0.000 2.375 88 L HA 0.483 4.823 4.340 -0.001 0.000 0.271 88 L C 0.892 177.702 176.870 -0.100 0.000 1.107 88 L CA -0.026 54.646 54.840 -0.280 0.000 0.806 88 L CB 0.494 42.185 42.059 -0.614 0.000 1.146 88 L HN 0.486 nan 8.230 nan 0.000 0.447 89 G N 4.167 112.946 108.800 -0.035 0.000 2.354 89 G HA2 0.474 4.433 3.960 -0.001 0.000 0.266 89 G HA3 0.474 4.433 3.960 -0.001 0.000 0.266 89 G C -0.504 174.459 174.900 0.105 0.000 1.242 89 G CA -0.127 44.973 45.100 -0.000 0.000 0.923 89 G HN 0.757 nan 8.290 nan 0.000 0.476 90 V N 0.817 120.721 119.914 -0.016 0.000 2.539 90 V HA 0.825 4.945 4.120 -0.001 0.000 0.292 90 V C -0.671 175.405 176.094 -0.030 0.000 1.045 90 V CA -1.311 61.056 62.300 0.111 0.000 0.945 90 V CB 1.095 32.955 31.823 0.063 0.000 0.993 90 V HN 0.388 nan 8.190 nan 0.000 0.464 91 F N 0.719 120.692 119.950 0.039 0.000 2.546 91 F HA 0.580 5.107 4.527 -0.001 0.000 0.320 91 F C 0.432 176.260 175.800 0.046 0.000 1.076 91 F CA -0.962 57.039 58.000 0.001 0.000 0.928 91 F CB 1.567 40.553 39.000 -0.023 0.000 1.189 91 F HN 0.482 nan 8.300 nan 0.000 0.465 92 E N 1.689 121.965 120.200 0.128 0.000 2.344 92 E HA 0.325 4.674 4.350 -0.001 0.000 0.270 92 E C -0.799 176.004 176.600 0.338 0.000 1.021 92 E CA 0.021 56.533 56.400 0.188 0.000 0.887 92 E CB 1.444 31.223 29.700 0.131 0.000 0.997 92 E HN 0.314 nan 8.360 nan 0.000 0.429 93 V N 3.240 123.417 119.914 0.438 0.000 2.628 93 V HA 0.370 4.490 4.120 -0.001 0.000 0.306 93 V C -0.204 176.113 176.094 0.371 0.000 1.045 93 V CA -0.709 61.866 62.300 0.459 0.000 0.905 93 V CB 2.134 34.121 31.823 0.274 0.000 0.997 93 V HN 0.541 nan 8.190 nan 0.000 0.436 94 E N 1.937 122.292 120.200 0.257 0.000 2.314 94 E HA 0.608 4.957 4.350 -0.001 0.000 0.272 94 E C -1.284 175.321 176.600 0.008 0.000 0.884 94 E CA -0.447 55.944 56.400 -0.015 0.000 0.753 94 E CB 2.282 31.707 29.700 -0.457 0.000 1.213 94 E HN 0.316 nan 8.360 nan 0.000 0.432 95 V N 4.444 124.328 119.914 -0.049 0.000 2.435 95 V HA 0.289 4.409 4.120 -0.001 0.000 0.263 95 V C -0.346 175.735 176.094 -0.022 0.000 1.087 95 V CA -0.629 61.611 62.300 -0.099 0.000 1.253 95 V CB 0.011 31.734 31.823 -0.167 0.000 1.462 95 V HN 0.466 nan 8.190 nan 0.000 0.547 96 K N 2.512 122.960 120.400 0.080 0.000 2.338 96 K HA 0.250 4.569 4.320 -0.001 0.000 0.290 96 K C 0.559 177.204 176.600 0.075 0.000 1.069 96 K CA 0.076 56.383 56.287 0.034 0.000 0.941 96 K CB 0.353 32.806 32.500 -0.079 0.000 1.023 96 K HN 0.608 nan 8.250 nan 0.000 0.477 97 E N 2.277 122.483 120.200 0.009 0.000 2.313 97 E HA -0.241 4.109 4.350 -0.001 0.000 0.190 97 E C 0.498 177.087 176.600 -0.018 0.000 1.406 97 E CA 0.249 56.649 56.400 0.001 0.000 0.668 97 E CB -1.273 28.433 29.700 0.011 0.000 1.135 97 E HN 1.079 nan 8.360 nan 0.000 0.375 98 G N 1.661 110.437 108.800 -0.040 0.000 2.216 98 G HA2 -0.396 3.564 3.960 -0.001 0.000 0.269 98 G HA3 -0.396 3.564 3.960 -0.001 0.000 0.269 98 G C 0.092 174.904 174.900 -0.146 0.000 0.981 98 G CA 1.056 46.114 45.100 -0.070 0.000 0.658 98 G HN 0.556 nan 8.290 nan 0.000 0.539 99 E N -0.138 119.957 120.200 -0.175 0.000 2.166 99 E HA 0.519 4.869 4.350 -0.001 0.000 0.275 99 E C -0.028 176.217 176.600 -0.592 0.000 0.941 99 E CA -0.825 55.351 56.400 -0.373 0.000 0.784 99 E CB 1.449 30.928 29.700 -0.368 0.000 1.115 99 E HN 0.074 nan 8.360 nan 0.000 0.399 100 V N 5.275 124.789 119.914 -0.667 0.000 2.432 100 V HA 0.238 4.357 4.120 -0.001 0.000 0.275 100 V C -0.798 174.932 176.094 -0.606 0.000 1.043 100 V CA -0.240 61.689 62.300 -0.618 0.000 0.925 100 V CB 0.112 31.537 31.823 -0.664 0.000 0.985 100 V HN 0.570 nan 8.190 nan 0.000 0.466 101 Y N 2.814 123.079 120.300 -0.059 0.000 2.485 101 Y HA 0.705 5.254 4.550 -0.001 0.000 0.345 101 Y C -0.049 176.070 175.900 0.365 0.000 0.998 101 Y CA -0.944 57.237 58.100 0.135 0.000 1.059 101 Y CB 2.188 40.708 38.460 0.100 0.000 1.234 101 Y HN 0.420 nan 8.280 nan 0.000 0.461 102 V N 2.346 122.568 119.914 0.513 0.000 2.656 102 V HA 0.858 4.977 4.120 -0.001 0.000 0.307 102 V C -0.498 175.630 176.094 0.057 0.000 1.051 102 V CA -0.847 61.639 62.300 0.310 0.000 0.893 102 V CB 1.289 33.174 31.823 0.103 0.000 0.999 102 V HN 0.957 nan 8.190 nan 0.000 0.426 103 A N 4.451 127.031 122.820 -0.401 0.000 2.477 103 A HA 0.517 4.837 4.320 -0.001 0.000 0.246 103 A C 1.484 178.948 177.584 -0.199 0.000 1.078 103 A CA 0.451 52.017 52.037 -0.785 0.000 0.770 103 A CB 0.682 19.134 19.000 -0.913 0.000 1.011 103 A HN 1.636 nan 8.150 nan 0.000 0.494 104 G N 1.033 109.707 108.800 -0.210 0.000 2.432 104 G HA2 0.070 4.029 3.960 -0.001 0.000 0.219 104 G HA3 0.070 4.029 3.960 -0.001 0.000 0.219 104 G C 0.458 175.415 174.900 0.096 0.000 1.135 104 G CA 1.068 46.150 45.100 -0.032 0.000 0.767 104 G HN 0.711 nan 8.290 nan 0.000 0.550 105 E N -0.720 119.476 120.200 -0.008 0.000 2.263 105 E HA 0.459 4.809 4.350 -0.001 0.000 0.264 105 E C -0.171 176.196 176.600 -0.389 0.000 0.923 105 E CA -0.823 55.529 56.400 -0.080 0.000 0.802 105 E CB 1.181 30.803 29.700 -0.130 0.000 1.228 105 E HN 0.353 nan 8.360 nan 0.000 0.417 106 K N 0.881 120.768 120.400 -0.855 0.000 2.326 106 K HA 0.124 4.444 4.320 -0.001 0.000 0.275 106 K C -0.016 176.275 176.600 -0.515 0.000 1.018 106 K CA -0.571 54.987 56.287 -1.216 0.000 0.962 106 K CB 0.544 32.361 32.500 -1.138 0.000 0.953 106 K HN 0.364 nan 8.250 nan 0.000 0.475 107 K N 6.110 126.292 120.400 -0.362 0.000 2.062 107 K HA -0.040 4.280 4.320 -0.001 0.000 0.251 107 K C -0.205 176.308 176.600 -0.146 0.000 1.113 107 K CA -0.361 55.819 56.287 -0.178 0.000 1.096 107 K CB -0.428 32.025 32.500 -0.078 0.000 1.099 107 K HN 0.511 nan 8.250 nan 0.000 0.350 108 L N 0.000 121.138 121.223 -0.142 0.000 2.949 108 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 108 L CA 0.000 54.778 54.840 -0.104 0.000 0.813 108 L CB 0.000 42.022 42.059 -0.062 0.000 0.961 108 L HN 0.000 nan 8.230 nan 0.000 0.502