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 2de6_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 0.000 176.168 176.117 0.086 0.000 1.063 4 I CA 0.000 61.344 61.300 0.073 0.000 1.566 4 I CB 0.000 37.998 38.000 -0.004 0.000 1.214 5 W N 3.725 125.064 121.300 0.064 0.000 2.158 5 W HA 0.552 5.212 4.660 -0.000 0.000 0.339 5 W C -0.101 176.499 176.519 0.135 0.000 1.294 5 W CA 0.148 57.557 57.345 0.107 0.000 1.231 5 W CB 0.378 29.901 29.460 0.105 0.000 1.143 5 W HN -0.007 nan 8.180 nan 0.000 0.571 6 L N 3.473 124.903 121.223 0.345 0.000 2.272 6 L HA 0.259 4.599 4.340 -0.000 0.000 0.289 6 L C 0.451 177.408 176.870 0.146 0.000 1.032 6 L CA -0.998 53.955 54.840 0.187 0.000 0.810 6 L CB 0.977 43.077 42.059 0.068 0.000 1.205 6 L HN 0.310 nan 8.230 nan 0.000 0.422 7 K N 3.192 123.610 120.400 0.029 0.000 2.315 7 K HA 0.166 4.486 4.320 -0.000 0.000 0.291 7 K C 0.374 176.840 176.600 -0.223 0.000 1.074 7 K CA -0.295 55.806 56.287 -0.311 0.000 0.936 7 K CB 1.006 33.319 32.500 -0.311 0.000 1.049 7 K HN 0.483 nan 8.250 nan 0.000 0.471 8 V N 3.998 123.768 119.914 -0.239 0.000 2.300 8 V HA -0.091 4.029 4.120 -0.000 0.000 0.241 8 V C 0.880 176.874 176.094 -0.166 0.000 1.034 8 V CA 1.139 63.343 62.300 -0.160 0.000 1.021 8 V CB -0.505 31.245 31.823 -0.122 0.000 0.662 8 V HN 1.085 nan 8.190 nan 0.000 0.458 9 C N -2.033 117.138 119.300 -0.216 0.000 3.211 9 C HA 0.808 5.267 4.460 -0.000 0.000 0.350 9 C C -0.190 174.677 174.990 -0.206 0.000 1.413 9 C CA -1.092 57.824 59.018 -0.170 0.000 1.203 9 C CB 0.871 28.550 27.740 -0.103 0.000 1.506 9 C HN 0.599 nan 8.230 nan 0.000 0.448 10 A N 0.609 123.344 122.820 -0.140 0.000 2.354 10 A HA 0.678 4.998 4.320 -0.000 0.000 0.269 10 A C 1.364 178.880 177.584 -0.114 0.000 1.109 10 A CA 0.394 52.354 52.037 -0.128 0.000 0.800 10 A CB 0.323 19.279 19.000 -0.072 0.000 1.045 10 A HN 2.489 nan 8.150 nan 0.000 0.489 11 A N 1.859 124.590 122.820 -0.149 0.000 1.948 11 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 11 A C 2.292 179.960 177.584 0.140 0.000 1.177 11 A CA 2.473 54.465 52.037 -0.075 0.000 0.636 11 A CB -1.033 17.930 19.000 -0.062 0.000 0.815 11 A HN 1.714 nan 8.150 nan 0.000 0.449 12 S N -0.316 115.422 115.700 0.063 0.000 2.547 12 S HA -0.095 4.375 4.470 -0.000 0.000 0.235 12 S C 0.864 175.496 174.600 0.054 0.000 0.980 12 S CA 1.064 59.303 58.200 0.065 0.000 0.941 12 S CB -0.343 62.877 63.200 0.032 0.000 0.763 12 S HN 0.523 nan 8.310 nan 0.000 0.532 13 D N 1.222 121.648 120.400 0.043 0.000 2.347 13 D HA 0.159 4.799 4.640 -0.000 0.000 0.215 13 D C 0.278 176.610 176.300 0.055 0.000 0.976 13 D CA 0.703 54.721 54.000 0.030 0.000 0.884 13 D CB -0.012 40.789 40.800 0.002 0.000 0.915 13 D HN 0.502 nan 8.370 nan 0.000 0.526 14 M N 0.921 120.584 119.600 0.106 0.000 2.253 14 M HA 0.192 4.672 4.480 -0.000 0.000 0.314 14 M C -0.187 176.156 176.300 0.072 0.000 1.019 14 M CA -0.731 54.633 55.300 0.106 0.000 0.932 14 M CB 2.655 35.372 32.600 0.195 0.000 1.606 14 M HN -0.339 nan 8.290 nan 0.000 0.430 15 Q N 2.536 122.357 119.800 0.035 0.000 2.354 15 Q HA 0.407 4.747 4.340 -0.000 0.000 0.244 15 Q C -2.293 173.700 176.000 -0.012 0.000 0.969 15 Q CA -1.595 54.217 55.803 0.015 0.000 0.885 15 Q CB 0.423 29.169 28.738 0.013 0.000 1.241 15 Q HN 0.313 nan 8.270 nan 0.000 0.461 16 P HA -0.026 nan 4.420 nan 0.000 0.265 16 P C 0.315 177.599 177.300 -0.025 0.000 1.187 16 P CA 0.956 64.025 63.100 -0.052 0.000 0.766 16 P CB 0.322 31.999 31.700 -0.037 0.000 0.820 17 G N 1.062 109.847 108.800 -0.024 0.000 2.160 17 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.251 17 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.251 17 G C 0.255 175.176 174.900 0.036 0.000 1.008 17 G CA 0.419 45.528 45.100 0.015 0.000 0.724 17 G HN 0.814 nan 8.290 nan 0.000 0.514 18 T N -1.846 112.725 114.554 0.027 0.000 2.949 18 T HA 0.818 5.168 4.350 -0.000 0.000 0.287 18 T C -0.063 174.665 174.700 0.046 0.000 1.034 18 T CA -0.916 61.206 62.100 0.036 0.000 1.018 18 T CB 2.649 71.530 68.868 0.020 0.000 1.135 18 T HN 0.632 nan 8.240 nan 0.000 0.532 19 I N 0.494 121.073 120.570 0.015 0.000 2.608 19 I HA 0.578 4.748 4.170 -0.000 0.000 0.295 19 I C -0.198 175.867 176.117 -0.086 0.000 1.049 19 I CA -1.086 60.172 61.300 -0.069 0.000 1.063 19 I CB 2.392 40.339 38.000 -0.089 0.000 1.248 19 I HN 0.652 nan 8.210 nan 0.000 0.424 20 R N 5.277 125.699 120.500 -0.131 0.000 2.513 20 R HA 0.519 4.859 4.340 -0.000 0.000 0.301 20 R C -0.879 175.338 176.300 -0.139 0.000 0.968 20 R CA -0.758 55.285 56.100 -0.095 0.000 0.872 20 R CB 1.804 32.075 30.300 -0.048 0.000 1.177 20 R HN 0.712 nan 8.270 nan 0.000 0.444 21 R N 3.434 123.867 120.500 -0.111 0.000 2.390 21 R HA 0.309 4.649 4.340 -0.000 0.000 0.291 21 R C -1.233 175.005 176.300 -0.103 0.000 1.070 21 R CA -0.370 55.660 56.100 -0.117 0.000 1.014 21 R CB 1.206 31.453 30.300 -0.089 0.000 1.007 21 R HN 0.370 nan 8.270 nan 0.000 0.466 22 V N 5.531 125.373 119.914 -0.120 0.000 2.350 22 V HA 0.232 4.351 4.120 -0.000 0.000 0.285 22 V C -0.494 175.536 176.094 -0.106 0.000 1.014 22 V CA -1.033 61.201 62.300 -0.111 0.000 0.831 22 V CB 1.295 33.039 31.823 -0.131 0.000 1.000 22 V HN 0.805 nan 8.190 nan 0.000 0.433 23 N N 4.711 123.363 118.700 -0.080 0.000 2.514 23 N HA 0.463 5.203 4.740 -0.000 0.000 0.277 23 N C -0.271 175.201 175.510 -0.065 0.000 1.126 23 N CA -0.270 52.739 53.050 -0.068 0.000 0.978 23 N CB 1.509 39.966 38.487 -0.050 0.000 1.106 23 N HN 0.558 nan 8.380 nan 0.000 0.461 24 R N 1.052 121.515 120.500 -0.062 0.000 2.468 24 R HA 0.308 4.648 4.340 -0.000 0.000 0.302 24 R C -0.625 175.654 176.300 -0.035 0.000 1.041 24 R CA -0.740 55.330 56.100 -0.051 0.000 0.899 24 R CB 1.387 31.648 30.300 -0.064 0.000 1.167 24 R HN 0.232 nan 8.270 nan 0.000 0.483 25 V N 2.296 122.195 119.914 -0.026 0.000 2.644 25 V HA 0.023 4.143 4.120 -0.000 0.000 0.305 25 V C 1.499 177.585 176.094 -0.014 0.000 1.053 25 V CA 1.582 63.871 62.300 -0.018 0.000 1.186 25 V CB 0.758 32.573 31.823 -0.014 0.000 0.895 25 V HN 1.128 nan 8.190 nan 0.000 0.490 26 G N 2.820 111.613 108.800 -0.012 0.000 2.160 26 G HA2 0.095 4.055 3.960 -0.000 0.000 0.251 26 G HA3 0.095 4.055 3.960 -0.000 0.000 0.251 26 G C 0.135 175.031 174.900 -0.007 0.000 1.008 26 G CA 0.269 45.365 45.100 -0.007 0.000 0.724 26 G HN 1.918 nan 8.290 nan 0.000 0.514 27 A N -1.554 121.259 122.820 -0.012 0.000 2.610 27 A HA 1.035 5.355 4.320 -0.000 0.000 0.291 27 A C 0.104 177.676 177.584 -0.019 0.000 1.086 27 A CA 0.257 52.289 52.037 -0.009 0.000 0.677 27 A CB 0.489 19.484 19.000 -0.008 0.000 1.278 27 A HN 2.073 nan 8.150 nan 0.000 0.414 28 A N 1.722 124.534 122.820 -0.013 0.000 2.425 28 A HA 0.657 4.977 4.320 -0.000 0.000 0.249 28 A C -2.104 175.445 177.584 -0.058 0.000 1.084 28 A CA -1.075 50.947 52.037 -0.024 0.000 0.781 28 A CB -0.520 18.478 19.000 -0.004 0.000 1.019 28 A HN 0.586 nan 8.150 nan 0.000 0.490 29 P HA 0.323 nan 4.420 nan 0.000 0.272 29 P C -0.770 176.446 177.300 -0.140 0.000 1.230 29 P CA 0.083 63.123 63.100 -0.100 0.000 0.788 29 P CB 0.678 32.329 31.700 -0.081 0.000 0.949 30 L N 0.552 121.659 121.223 -0.194 0.000 2.303 30 L HA 0.768 5.108 4.340 -0.000 0.000 0.266 30 L C 0.261 177.008 176.870 -0.204 0.000 1.011 30 L CA -1.219 53.469 54.840 -0.253 0.000 0.818 30 L CB 1.820 43.623 42.059 -0.426 0.000 1.326 30 L HN 0.363 nan 8.230 nan 0.000 0.435 31 A N 1.159 123.854 122.820 -0.210 0.000 2.330 31 A HA 0.722 5.041 4.320 -0.000 0.000 0.313 31 A C -0.995 176.335 177.584 -0.423 0.000 1.124 31 A CA -0.454 51.372 52.037 -0.352 0.000 0.774 31 A CB 1.483 20.227 19.000 -0.426 0.000 1.198 31 A HN 0.339 nan 8.150 nan 0.000 0.465 32 V N 3.378 123.065 119.914 -0.378 0.000 2.398 32 V HA 0.427 4.547 4.120 -0.000 0.000 0.286 32 V C -1.175 174.790 176.094 -0.215 0.000 1.026 32 V CA -0.317 61.894 62.300 -0.148 0.000 0.868 32 V CB 0.694 32.518 31.823 0.000 0.000 0.982 32 V HN 0.748 nan 8.190 nan 0.000 0.443 33 Y N 3.272 123.665 120.300 0.154 0.000 2.377 33 Y HA 0.652 5.202 4.550 -0.000 0.000 0.339 33 Y C 0.324 176.229 175.900 0.008 0.000 1.011 33 Y CA -0.987 57.176 58.100 0.106 0.000 1.093 33 Y CB 1.348 39.895 38.460 0.145 0.000 1.201 33 Y HN 0.521 nan 8.280 nan 0.000 0.455 34 R N 2.321 122.828 120.500 0.012 0.000 2.275 34 R HA 0.657 4.997 4.340 -0.000 0.000 0.326 34 R C -2.029 174.163 176.300 -0.180 0.000 0.973 34 R CA -0.464 55.396 56.100 -0.400 0.000 0.854 34 R CB 0.591 30.569 30.300 -0.536 0.000 1.156 34 R HN 0.626 nan 8.270 nan 0.000 0.487 35 V N 6.187 126.019 119.914 -0.137 0.000 2.294 35 V HA 0.428 4.548 4.120 -0.000 0.000 0.272 35 V C 1.124 177.177 176.094 -0.069 0.000 1.027 35 V CA 0.449 62.746 62.300 -0.005 0.000 0.823 35 V CB 0.441 32.365 31.823 0.168 0.000 1.030 35 V HN 1.148 nan 8.190 nan 0.000 0.457 36 G N 5.503 114.259 108.800 -0.074 0.000 2.574 36 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.301 36 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.301 36 G C 0.282 175.106 174.900 -0.127 0.000 1.166 36 G CA 0.733 45.794 45.100 -0.065 0.000 0.971 36 G HN 0.643 nan 8.290 nan 0.000 0.542 37 D N 1.383 121.721 120.400 -0.102 0.000 2.440 37 D HA 0.333 4.973 4.640 -0.000 0.000 0.216 37 D C 0.607 176.840 176.300 -0.112 0.000 1.150 37 D CA 0.130 54.075 54.000 -0.091 0.000 0.832 37 D CB 0.463 41.264 40.800 0.002 0.000 0.992 37 D HN 0.287 nan 8.370 nan 0.000 0.502 38 Q N -0.092 119.570 119.800 -0.230 0.000 2.257 38 Q HA 0.476 4.816 4.340 -0.000 0.000 0.262 38 Q C -0.765 174.892 176.000 -0.572 0.000 0.997 38 Q CA -0.430 55.218 55.803 -0.258 0.000 0.873 38 Q CB 1.829 30.437 28.738 -0.216 0.000 1.312 38 Q HN 0.025 nan 8.270 nan 0.000 0.450 39 F N 0.931 120.605 119.950 -0.460 0.000 2.532 39 F HA 0.525 5.052 4.527 -0.000 0.000 0.321 39 F C -0.654 174.809 175.800 -0.561 0.000 1.089 39 F CA -0.653 57.143 58.000 -0.339 0.000 0.926 39 F CB 1.335 40.267 39.000 -0.114 0.000 1.168 39 F HN 0.347 nan 8.300 nan 0.000 0.459 40 Y N 0.569 121.075 120.300 0.344 0.000 2.609 40 Y HA 0.826 5.376 4.550 -0.000 0.000 0.342 40 Y C -0.466 175.668 175.900 0.390 0.000 1.058 40 Y CA -1.688 56.595 58.100 0.306 0.000 1.055 40 Y CB 2.028 40.609 38.460 0.201 0.000 1.292 40 Y HN 0.689 nan 8.280 nan 0.000 0.476 41 A N 0.733 123.864 122.820 0.519 0.000 2.520 41 A HA 0.846 5.166 4.320 -0.000 0.000 0.298 41 A C -0.708 177.132 177.584 0.427 0.000 1.051 41 A CA -0.239 52.040 52.037 0.403 0.000 0.690 41 A CB 1.447 20.591 19.000 0.241 0.000 1.281 41 A HN 0.885 nan 8.150 nan 0.000 0.402 42 T N -1.162 113.614 114.554 0.369 0.000 2.754 42 T HA 0.667 5.017 4.350 -0.000 0.000 0.296 42 T C -0.545 174.256 174.700 0.168 0.000 1.205 42 T CA -0.790 61.515 62.100 0.341 0.000 1.009 42 T CB 0.839 69.858 68.868 0.253 0.000 1.368 42 T HN 0.648 nan 8.240 nan 0.000 0.509 43 E N 0.343 120.649 120.200 0.177 0.000 2.404 43 E HA 0.158 4.507 4.350 -0.000 0.000 0.261 43 E C 0.152 176.745 176.600 -0.010 0.000 1.074 43 E CA -0.186 56.250 56.400 0.060 0.000 0.917 43 E CB 0.715 30.458 29.700 0.073 0.000 0.965 43 E HN 0.796 nan 8.360 nan 0.000 0.433 44 D N 0.894 121.262 120.400 -0.054 0.000 2.213 44 D HA -0.059 4.581 4.640 -0.000 0.000 0.205 44 D C -0.165 176.108 176.300 -0.046 0.000 0.961 44 D CA 0.614 54.579 54.000 -0.058 0.000 0.853 44 D CB 0.342 41.090 40.800 -0.088 0.000 0.967 44 D HN 0.262 nan 8.370 nan 0.000 0.496 45 T N 0.798 115.322 114.554 -0.050 0.000 2.814 45 T HA 0.090 4.439 4.350 -0.000 0.000 0.297 45 T C 0.159 174.836 174.700 -0.039 0.000 0.956 45 T CA -0.527 61.542 62.100 -0.052 0.000 1.123 45 T CB 0.696 69.537 68.868 -0.044 0.000 0.902 45 T HN 0.201 nan 8.240 nan 0.000 0.528 46 C N 4.835 124.131 119.300 -0.007 0.000 2.611 46 C HA 0.104 4.564 4.460 -0.000 0.000 0.416 46 C C 2.384 177.448 174.990 0.124 0.000 1.366 46 C CA 0.437 59.524 59.018 0.115 0.000 1.761 46 C CB -0.580 27.263 27.740 0.172 0.000 2.619 46 C HN 1.091 nan 8.230 nan 0.000 0.606 47 T N 0.992 115.668 114.554 0.203 0.000 3.113 47 T HA -0.127 4.223 4.350 -0.000 0.000 0.263 47 T C 1.501 176.345 174.700 0.239 0.000 1.143 47 T CA 1.669 63.880 62.100 0.184 0.000 1.090 47 T CB -0.543 68.443 68.868 0.197 0.000 0.922 47 T HN 0.937 nan 8.240 nan 0.000 0.521 48 H N 0.354 119.539 119.070 0.191 0.000 2.592 48 H HA 0.403 4.959 4.556 -0.000 0.000 0.265 48 H C 1.034 176.445 175.328 0.138 0.000 0.955 48 H CA 0.704 56.842 56.048 0.149 0.000 1.175 48 H CB 0.269 30.128 29.762 0.162 0.000 1.433 48 H HN 0.570 nan 8.280 nan 0.000 0.537 49 G N 0.726 109.555 108.800 0.047 0.000 2.696 49 G HA2 0.138 4.098 3.960 -0.000 0.000 0.151 49 G HA3 0.138 4.098 3.960 -0.000 0.000 0.151 49 G C 0.074 174.953 174.900 -0.034 0.000 1.197 49 G CA 0.107 45.200 45.100 -0.012 0.000 1.053 49 G HN 0.198 nan 8.290 nan 0.000 0.546 50 I N -0.998 119.516 120.570 -0.093 0.000 4.081 50 I HA 0.689 4.859 4.170 -0.000 0.000 0.333 50 I C 0.937 176.834 176.117 -0.366 0.000 1.413 50 I CA -0.058 61.158 61.300 -0.140 0.000 1.110 50 I CB 0.700 38.684 38.000 -0.027 0.000 1.082 50 I HN 0.444 nan 8.210 nan 0.000 0.402 51 A N 1.346 123.750 122.820 -0.692 0.000 2.425 51 A HA 0.432 4.752 4.320 -0.000 0.000 0.242 51 A C 0.348 177.711 177.584 -0.368 0.000 1.077 51 A CA 0.077 51.537 52.037 -0.962 0.000 0.781 51 A CB 0.422 18.751 19.000 -1.118 0.000 1.020 51 A HN 0.398 nan 8.150 nan 0.000 0.494 52 S N 1.170 116.717 115.700 -0.255 0.000 2.422 52 S HA 0.385 4.855 4.470 -0.000 0.000 0.308 52 S C 0.951 175.523 174.600 -0.048 0.000 1.097 52 S CA -0.710 57.425 58.200 -0.110 0.000 1.099 52 S CB -0.186 62.971 63.200 -0.072 0.000 0.976 52 S HN 0.551 nan 8.310 nan 0.000 0.471 53 L N 4.312 125.535 121.223 -0.001 0.000 2.265 53 L HA -0.055 4.285 4.340 -0.000 0.000 0.215 53 L C 2.586 179.502 176.870 0.076 0.000 1.117 53 L CA 1.180 56.073 54.840 0.088 0.000 0.782 53 L CB -0.553 41.611 42.059 0.174 0.000 0.914 53 L HN 0.814 nan 8.230 nan 0.000 0.441 54 S N -0.993 114.699 115.700 -0.013 0.000 2.547 54 S HA -0.117 4.353 4.470 -0.000 0.000 0.235 54 S C 1.250 175.849 174.600 -0.003 0.000 0.980 54 S CA 0.614 58.782 58.200 -0.053 0.000 0.941 54 S CB -0.221 62.919 63.200 -0.101 0.000 0.763 54 S HN 0.547 nan 8.310 nan 0.000 0.532 55 E N 0.898 121.110 120.200 0.020 0.000 2.499 55 E HA 0.292 4.642 4.350 -0.000 0.000 0.199 55 E C 0.929 177.567 176.600 0.065 0.000 1.016 55 E CA -0.172 56.250 56.400 0.038 0.000 0.933 55 E CB 0.665 30.389 29.700 0.039 0.000 1.050 55 E HN 0.606 nan 8.360 nan 0.000 0.462 56 G N 0.401 109.250 108.800 0.082 0.000 2.606 56 G HA2 0.305 4.264 3.960 -0.000 0.000 0.262 56 G HA3 0.305 4.264 3.960 -0.000 0.000 0.262 56 G C -0.322 174.635 174.900 0.096 0.000 1.394 56 G CA -0.244 44.916 45.100 0.100 0.000 1.044 56 G HN -0.050 nan 8.290 nan 0.000 0.553 57 T N 0.550 115.160 114.554 0.093 0.000 2.786 57 T HA 0.403 4.753 4.350 -0.000 0.000 0.283 57 T C -0.874 173.875 174.700 0.081 0.000 0.992 57 T CA -0.215 61.931 62.100 0.076 0.000 0.954 57 T CB 1.479 70.379 68.868 0.053 0.000 0.934 57 T HN 0.267 nan 8.240 nan 0.000 0.440 58 L N 3.875 125.149 121.223 0.085 0.000 2.265 58 L HA 0.529 4.869 4.340 -0.000 0.000 0.288 58 L C -0.437 176.456 176.870 0.039 0.000 1.058 58 L CA -0.320 54.566 54.840 0.076 0.000 0.809 58 L CB 0.840 42.969 42.059 0.118 0.000 1.179 58 L HN 0.578 nan 8.230 nan 0.000 0.429 59 D N 4.379 124.789 120.400 0.016 0.000 2.446 59 D HA 0.579 5.218 4.640 -0.000 0.000 0.251 59 D C 0.573 176.868 176.300 -0.008 0.000 1.137 59 D CA 0.739 54.742 54.000 0.005 0.000 0.890 59 D CB 0.678 41.478 40.800 -0.000 0.000 1.071 59 D HN 0.845 nan 8.370 nan 0.000 0.528 60 G N 4.488 113.286 108.800 -0.002 0.000 2.536 60 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.280 60 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.280 60 G C 0.444 175.331 174.900 -0.022 0.000 1.152 60 G CA 0.425 45.520 45.100 -0.008 0.000 0.970 60 G HN 0.647 nan 8.290 nan 0.000 0.549 61 D N -0.052 120.313 120.400 -0.058 0.000 2.427 61 D HA 0.435 5.075 4.640 -0.000 0.000 0.224 61 D C 0.358 176.559 176.300 -0.164 0.000 1.157 61 D CA 0.051 53.972 54.000 -0.131 0.000 0.828 61 D CB 0.638 41.322 40.800 -0.193 0.000 0.974 61 D HN 0.532 nan 8.370 nan 0.000 0.498 62 V N 1.123 120.974 119.914 -0.105 0.000 2.409 62 V HA 0.340 4.460 4.120 -0.000 0.000 0.291 62 V C -0.501 175.557 176.094 -0.059 0.000 1.020 62 V CA -1.150 61.098 62.300 -0.087 0.000 0.848 62 V CB 1.671 33.459 31.823 -0.058 0.000 0.990 62 V HN 0.121 nan 8.190 nan 0.000 0.430 63 I N 4.054 124.594 120.570 -0.050 0.000 2.331 63 I HA 0.420 4.589 4.170 -0.000 0.000 0.292 63 I C 0.096 176.265 176.117 0.086 0.000 0.998 63 I CA 0.110 61.432 61.300 0.038 0.000 1.267 63 I CB 1.231 39.273 38.000 0.070 0.000 1.386 63 I HN 0.799 nan 8.210 nan 0.000 0.476 64 E N 6.934 127.182 120.200 0.080 0.000 2.156 64 E HA 0.231 4.581 4.350 -0.000 0.000 0.279 64 E C -1.037 175.621 176.600 0.098 0.000 0.965 64 E CA -0.764 55.671 56.400 0.059 0.000 0.789 64 E CB 1.129 30.850 29.700 0.034 0.000 1.098 64 E HN 0.830 nan 8.360 nan 0.000 0.397 65 C N 7.379 126.741 119.300 0.103 0.000 2.653 65 C HA 0.199 4.659 4.460 -0.000 0.000 0.421 65 C C -0.848 174.214 174.990 0.120 0.000 1.334 65 C CA -1.478 57.616 59.018 0.127 0.000 1.885 65 C CB 0.247 28.076 27.740 0.149 0.000 2.645 65 C HN 0.733 nan 8.230 nan 0.000 0.601 66 P HA -0.069 nan 4.420 nan 0.000 0.223 66 P C 1.278 178.727 177.300 0.248 0.000 1.151 66 P CA 1.411 64.615 63.100 0.173 0.000 0.787 66 P CB 0.008 31.819 31.700 0.185 0.000 0.788 67 F N 0.725 120.614 119.950 -0.101 0.000 2.059 67 F HA -0.010 4.517 4.527 0.000 0.000 0.289 67 F C 2.092 177.640 175.800 -0.420 0.000 1.128 67 F CA 1.407 59.219 58.000 -0.313 0.000 1.181 67 F CB -1.332 37.407 39.000 -0.436 0.000 1.012 67 F HN 0.062 nan 8.300 nan 0.000 0.473 68 H N -1.921 117.317 119.070 0.280 0.000 2.784 68 H HA 0.408 4.964 4.556 -0.000 0.000 0.273 68 H C 1.461 176.815 175.328 0.044 0.000 1.112 68 H CA 0.406 56.535 56.048 0.135 0.000 1.162 68 H CB 0.416 30.266 29.762 0.147 0.000 1.586 68 H HN 0.326 nan 8.280 nan 0.000 0.548 69 G N 0.735 109.604 108.800 0.114 0.000 2.159 69 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.256 69 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.256 69 G C 0.840 175.730 174.900 -0.016 0.000 0.977 69 G CA 0.007 45.133 45.100 0.044 0.000 0.652 69 G HN 0.712 nan 8.290 nan 0.000 0.531 70 G N -0.484 108.298 108.800 -0.031 0.000 2.667 70 G HA2 0.713 4.673 3.960 -0.000 0.000 0.250 70 G HA3 0.713 4.673 3.960 -0.000 0.000 0.250 70 G C 0.178 174.948 174.900 -0.216 0.000 1.212 70 G CA 0.709 45.704 45.100 -0.174 0.000 0.874 70 G HN 1.739 nan 8.290 nan 0.000 0.561 71 A N -0.561 122.006 122.820 -0.421 0.000 2.606 71 A HA 0.831 5.151 4.320 -0.000 0.000 0.293 71 A C -1.606 175.594 177.584 -0.641 0.000 1.082 71 A CA -0.680 51.142 52.037 -0.358 0.000 0.685 71 A CB 1.314 20.214 19.000 -0.166 0.000 1.284 71 A HN 0.636 nan 8.150 nan 0.000 0.408 72 F N 0.624 120.551 119.950 -0.039 0.000 2.601 72 F HA 0.443 4.970 4.527 -0.000 0.000 0.309 72 F C 0.210 175.943 175.800 -0.111 0.000 1.089 72 F CA -0.760 57.205 58.000 -0.058 0.000 0.940 72 F CB 2.042 41.018 39.000 -0.040 0.000 1.273 72 F HN 0.591 nan 8.300 nan 0.000 0.450 73 N N 1.540 120.291 118.700 0.084 0.000 2.408 73 N HA 0.145 4.884 4.740 -0.000 0.000 0.257 73 N C 0.866 176.307 175.510 -0.115 0.000 1.064 73 N CA -0.033 52.984 53.050 -0.056 0.000 0.952 73 N CB 1.809 40.259 38.487 -0.060 0.000 1.093 73 N HN 0.656 nan 8.380 nan 0.000 0.490 74 V N 1.818 121.570 119.914 -0.270 0.000 3.078 74 V HA -0.103 4.017 4.120 -0.000 0.000 0.265 74 V C 1.821 177.716 176.094 -0.333 0.000 1.122 74 V CA 0.836 62.909 62.300 -0.378 0.000 1.141 74 V CB -1.074 30.313 31.823 -0.726 0.000 0.735 74 V HN 0.680 nan 8.190 nan 0.000 0.498 75 C N 1.549 120.596 119.300 -0.422 0.000 2.519 75 C HA 0.045 4.505 4.460 -0.000 0.000 0.281 75 C C 2.924 177.834 174.990 -0.133 0.000 1.331 75 C CA 1.229 60.004 59.018 -0.405 0.000 1.725 75 C CB -0.744 26.708 27.740 -0.479 0.000 2.079 75 C HN 0.769 nan 8.230 nan 0.000 0.496 76 T N -3.099 111.394 114.554 -0.101 0.000 3.015 76 T HA 0.368 4.718 4.350 -0.000 0.000 0.250 76 T C 1.627 176.318 174.700 -0.015 0.000 1.057 76 T CA 1.349 63.425 62.100 -0.039 0.000 1.066 76 T CB 0.060 68.910 68.868 -0.029 0.000 0.959 76 T HN 0.874 nan 8.240 nan 0.000 0.488 77 G N 1.723 110.515 108.800 -0.013 0.000 2.179 77 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.260 77 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.260 77 G C 0.134 175.097 174.900 0.105 0.000 0.977 77 G CA 0.281 45.384 45.100 0.005 0.000 0.641 77 G HN 0.475 nan 8.290 nan 0.000 0.533 78 M N 0.825 120.488 119.600 0.105 0.000 2.242 78 M HA 0.317 4.796 4.480 -0.000 0.000 0.344 78 M C -2.148 174.276 176.300 0.208 0.000 1.140 78 M CA -2.532 52.850 55.300 0.137 0.000 1.160 78 M CB -0.091 32.541 32.600 0.054 0.000 1.491 78 M HN -0.121 nan 8.290 nan 0.000 0.459 79 P HA 0.098 nan 4.420 nan 0.000 0.268 79 P C -0.389 176.847 177.300 -0.106 0.000 1.205 79 P CA 0.227 63.286 63.100 -0.068 0.000 0.771 79 P CB 0.617 32.261 31.700 -0.094 0.000 0.858 80 A N 1.773 124.477 122.820 -0.195 0.000 2.192 80 A HA 0.313 4.632 4.320 -0.000 0.000 0.208 80 A C 0.458 177.957 177.584 -0.142 0.000 1.220 80 A CA 0.768 52.729 52.037 -0.127 0.000 0.900 80 A CB 0.244 19.184 19.000 -0.100 0.000 0.937 80 A HN 0.462 nan 8.150 nan 0.000 0.487 81 S N -0.167 115.407 115.700 -0.211 0.000 2.541 81 S HA 0.507 4.977 4.470 -0.000 0.000 0.271 81 S C -0.169 174.303 174.600 -0.214 0.000 1.133 81 S CA -0.331 57.764 58.200 -0.174 0.000 0.876 81 S CB 1.821 64.934 63.200 -0.145 0.000 1.105 81 S HN 0.634 nan 8.310 nan 0.000 0.470 82 S N 2.216 117.820 115.700 -0.161 0.000 2.589 82 S HA 0.300 4.770 4.470 -0.000 0.000 0.265 82 S C -1.894 172.582 174.600 -0.208 0.000 1.342 82 S CA -0.721 57.375 58.200 -0.173 0.000 1.005 82 S CB -0.078 63.050 63.200 -0.120 0.000 0.909 82 S HN 0.610 nan 8.310 nan 0.000 0.555 83 P HA 0.195 nan 4.420 nan 0.000 0.249 83 P C -0.281 176.818 177.300 -0.334 0.000 1.229 83 P CA -0.243 62.641 63.100 -0.361 0.000 0.788 83 P CB -0.595 30.755 31.700 -0.584 0.000 1.072 84 C N 1.265 120.377 119.300 -0.313 0.000 2.648 84 C HA 0.201 4.661 4.460 -0.000 0.000 0.419 84 C C 2.098 177.033 174.990 -0.091 0.000 1.352 84 C CA 0.797 59.703 59.018 -0.187 0.000 1.816 84 C CB -0.267 27.165 27.740 -0.514 0.000 2.598 84 C HN 0.414 nan 8.230 nan 0.000 0.598 85 T N -1.295 113.287 114.554 0.047 0.000 3.010 85 T HA 0.108 4.458 4.350 -0.000 0.000 0.253 85 T C 0.071 174.837 174.700 0.109 0.000 0.939 85 T CA 0.048 62.180 62.100 0.054 0.000 0.910 85 T CB -0.173 68.722 68.868 0.045 0.000 1.226 85 T HN 0.334 nan 8.240 nan 0.000 0.508 86 V N 4.472 124.487 119.914 0.167 0.000 2.432 86 V HA 0.402 4.522 4.120 -0.000 0.000 0.271 86 V C -2.449 173.776 176.094 0.217 0.000 1.046 86 V CA -1.982 60.410 62.300 0.154 0.000 0.945 86 V CB 0.890 32.789 31.823 0.127 0.000 0.992 86 V HN 0.242 nan 8.190 nan 0.000 0.471 87 P HA 0.136 nan 4.420 nan 0.000 0.268 87 P C -0.205 177.094 177.300 -0.002 0.000 1.205 87 P CA -0.103 63.071 63.100 0.123 0.000 0.771 87 P CB 0.537 32.274 31.700 0.063 0.000 0.858 88 L N 2.000 123.137 121.223 -0.145 0.000 2.417 88 L HA 0.347 4.687 4.340 -0.000 0.000 0.268 88 L C 1.290 178.093 176.870 -0.112 0.000 1.158 88 L CA -0.202 54.467 54.840 -0.284 0.000 0.819 88 L CB 0.394 42.123 42.059 -0.549 0.000 1.112 88 L HN 0.467 nan 8.230 nan 0.000 0.458 89 G N 2.477 111.242 108.800 -0.060 0.000 2.406 89 G HA2 0.420 4.380 3.960 -0.000 0.000 0.251 89 G HA3 0.420 4.380 3.960 -0.000 0.000 0.251 89 G C -0.581 174.328 174.900 0.015 0.000 1.271 89 G CA -0.313 44.758 45.100 -0.048 0.000 0.859 89 G HN 0.338 nan 8.290 nan 0.000 0.540 90 V N 2.029 121.882 119.914 -0.102 0.000 2.667 90 V HA 0.617 4.736 4.120 -0.000 0.000 0.308 90 V C -0.796 175.198 176.094 -0.166 0.000 1.048 90 V CA -0.593 61.719 62.300 0.020 0.000 0.928 90 V CB 1.604 33.435 31.823 0.014 0.000 1.004 90 V HN 0.561 nan 8.190 nan 0.000 0.444 91 F N 1.780 121.761 119.950 0.051 0.000 2.529 91 F HA 0.448 4.974 4.527 -0.000 0.000 0.320 91 F C 0.508 176.361 175.800 0.088 0.000 1.118 91 F CA -0.992 57.026 58.000 0.029 0.000 0.915 91 F CB 1.513 40.523 39.000 0.017 0.000 1.161 91 F HN 0.631 nan 8.300 nan 0.000 0.445 92 E N 1.606 121.921 120.200 0.193 0.000 2.398 92 E HA 0.504 4.854 4.350 -0.000 0.000 0.263 92 E C -1.183 175.644 176.600 0.378 0.000 1.046 92 E CA -0.471 56.081 56.400 0.254 0.000 0.908 92 E CB 1.320 31.155 29.700 0.225 0.000 0.963 92 E HN 0.321 nan 8.360 nan 0.000 0.431 93 V N 1.465 121.608 119.914 0.381 0.000 2.735 93 V HA 0.404 4.524 4.120 -0.000 0.000 0.310 93 V C -0.671 175.590 176.094 0.279 0.000 1.061 93 V CA -0.846 61.676 62.300 0.371 0.000 0.913 93 V CB 1.799 33.777 31.823 0.259 0.000 1.005 93 V HN 0.796 nan 8.190 nan 0.000 0.428 94 E N 1.840 122.161 120.200 0.201 0.000 2.272 94 E HA 0.675 5.025 4.350 -0.000 0.000 0.269 94 E C -1.672 174.930 176.600 0.003 0.000 0.877 94 E CA -0.394 56.004 56.400 -0.004 0.000 0.755 94 E CB 2.245 31.751 29.700 -0.323 0.000 1.192 94 E HN 0.399 nan 8.360 nan 0.000 0.422 95 V N 4.777 124.668 119.914 -0.038 0.000 2.350 95 V HA 0.484 4.604 4.120 -0.000 0.000 0.285 95 V C -0.562 175.511 176.094 -0.035 0.000 1.014 95 V CA -0.694 61.572 62.300 -0.057 0.000 0.831 95 V CB 1.283 33.038 31.823 -0.113 0.000 1.000 95 V HN 0.536 nan 8.190 nan 0.000 0.433 96 K N 3.316 123.729 120.400 0.022 0.000 2.426 96 K HA 0.532 4.852 4.320 -0.000 0.000 0.254 96 K C -0.063 176.555 176.600 0.029 0.000 0.936 96 K CA -0.726 55.551 56.287 -0.018 0.000 0.801 96 K CB 1.945 34.368 32.500 -0.128 0.000 1.139 96 K HN 0.681 nan 8.250 nan 0.000 0.424 97 E N 1.066 121.263 120.200 -0.006 0.000 2.440 97 E HA -0.276 4.074 4.350 -0.000 0.000 0.246 97 E C 0.479 177.076 176.600 -0.006 0.000 1.165 97 E CA 0.590 56.989 56.400 -0.002 0.000 0.726 97 E CB -1.342 28.360 29.700 0.004 0.000 1.271 97 E HN 1.169 nan 8.360 nan 0.000 0.397 98 G N 0.035 108.823 108.800 -0.020 0.000 2.168 98 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.263 98 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.263 98 G C -0.035 174.810 174.900 -0.092 0.000 0.977 98 G CA 0.726 45.800 45.100 -0.043 0.000 0.659 98 G HN 0.326 nan 8.290 nan 0.000 0.533 99 E N -0.233 119.918 120.200 -0.081 0.000 2.183 99 E HA 0.618 4.967 4.350 -0.000 0.000 0.271 99 E C 0.006 176.454 176.600 -0.254 0.000 0.919 99 E CA -0.654 55.631 56.400 -0.191 0.000 0.781 99 E CB 1.792 31.384 29.700 -0.180 0.000 1.140 99 E HN 0.268 nan 8.360 nan 0.000 0.402 100 V N 5.376 125.040 119.914 -0.417 0.000 2.407 100 V HA 0.331 4.451 4.120 -0.000 0.000 0.278 100 V C -0.843 175.044 176.094 -0.346 0.000 1.037 100 V CA -0.439 61.633 62.300 -0.381 0.000 0.900 100 V CB 0.143 31.649 31.823 -0.529 0.000 0.983 100 V HN 0.581 nan 8.190 nan 0.000 0.459 101 Y N 3.036 123.295 120.300 -0.069 0.000 2.446 101 Y HA 0.683 5.233 4.550 -0.000 0.000 0.345 101 Y C -0.009 176.057 175.900 0.276 0.000 0.984 101 Y CA -0.917 57.237 58.100 0.089 0.000 1.058 101 Y CB 2.130 40.620 38.460 0.050 0.000 1.220 101 Y HN 0.411 nan 8.280 nan 0.000 0.455 102 V N 2.881 123.064 119.914 0.449 0.000 2.604 102 V HA 0.849 4.968 4.120 -0.000 0.000 0.305 102 V C -0.190 176.055 176.094 0.251 0.000 1.043 102 V CA -0.945 61.569 62.300 0.356 0.000 0.888 102 V CB 1.201 33.100 31.823 0.126 0.000 0.995 102 V HN 0.987 nan 8.190 nan 0.000 0.429 103 A N 4.429 127.229 122.820 -0.034 0.000 2.561 103 A HA 0.404 4.724 4.320 -0.000 0.000 0.234 103 A C 1.501 179.014 177.584 -0.119 0.000 1.055 103 A CA 0.661 52.364 52.037 -0.556 0.000 0.756 103 A CB 0.249 18.929 19.000 -0.534 0.000 0.986 103 A HN 1.655 nan 8.150 nan 0.000 0.505 104 G N 0.733 109.401 108.800 -0.221 0.000 2.464 104 G HA2 0.229 4.189 3.960 -0.000 0.000 0.217 104 G HA3 0.229 4.189 3.960 -0.000 0.000 0.217 104 G C 0.310 175.262 174.900 0.086 0.000 1.138 104 G CA 0.794 45.873 45.100 -0.036 0.000 0.793 104 G HN 0.729 nan 8.290 nan 0.000 0.539 105 E N -0.644 119.555 120.200 -0.002 0.000 2.256 105 E HA 0.449 4.799 4.350 -0.000 0.000 0.267 105 E C -0.251 176.174 176.600 -0.291 0.000 0.892 105 E CA -0.777 55.599 56.400 -0.040 0.000 0.775 105 E CB 1.932 31.569 29.700 -0.105 0.000 1.207 105 E HN 0.108 nan 8.360 nan 0.000 0.420 106 K N 2.098 122.138 120.400 -0.601 0.000 2.380 106 K HA 0.191 4.511 4.320 -0.000 0.000 0.267 106 K C -0.416 175.881 176.600 -0.505 0.000 0.990 106 K CA 0.267 55.921 56.287 -1.055 0.000 0.946 106 K CB 0.521 32.522 32.500 -0.832 0.000 0.937 106 K HN 0.521 nan 8.250 nan 0.000 0.491 107 K N 0.000 120.144 120.400 -0.427 0.000 2.780 107 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 107 K CA 0.000 56.154 56.287 -0.222 0.000 0.838 107 K CB 0.000 32.398 32.500 -0.170 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543