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 1ibz_1_C DATA FIRST_RESID 3 DATA SEQUENCE NFNVVINAYD TTIPELNVEG VTVKNIRAFN VLNEPETLVV KKGDAVKVVV DATA SEQUENCE ENKSPISEGF SIDAFGVQEV IKAGETKTIS FTADKAGAFT IWCQLHPKNI DATA SEQUENCE HLPGTLNVVE 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.275 175.510 -0.392 0.000 1.280 3 N CA 0.000 52.860 53.050 -0.316 0.000 0.885 3 N CB 0.000 38.373 38.487 -0.191 0.000 1.341 4 F N 1.178 121.108 119.950 -0.034 0.000 2.523 4 F HA 0.567 5.094 4.527 -0.000 0.000 0.329 4 F C 0.274 176.065 175.800 -0.015 0.000 1.061 4 F CA -0.647 57.347 58.000 -0.011 0.000 0.967 4 F CB 1.634 40.643 39.000 0.015 0.000 1.218 4 F HN 0.323 nan 8.300 nan 0.000 0.480 5 N N 0.452 119.290 118.700 0.230 0.000 2.442 5 N HA 0.588 5.328 4.740 -0.000 0.000 0.274 5 N C -1.671 173.903 175.510 0.107 0.000 1.002 5 N CA -0.325 52.793 53.050 0.114 0.000 0.910 5 N CB 2.016 40.549 38.487 0.076 0.000 1.244 5 N HN 0.186 nan 8.380 nan 0.000 0.492 6 V N 2.456 122.412 119.914 0.069 0.000 2.487 6 V HA 0.487 4.607 4.120 -0.000 0.000 0.298 6 V C -0.452 175.677 176.094 0.058 0.000 1.028 6 V CA -0.762 61.584 62.300 0.077 0.000 0.860 6 V CB 1.867 33.750 31.823 0.100 0.000 0.991 6 V HN 0.309 nan 8.190 nan 0.000 0.427 7 V N 6.242 126.199 119.914 0.072 0.000 2.417 7 V HA 0.488 4.608 4.120 -0.000 0.000 0.291 7 V C -0.066 176.072 176.094 0.075 0.000 1.024 7 V CA -0.464 61.871 62.300 0.057 0.000 0.861 7 V CB 1.796 33.648 31.823 0.049 0.000 0.985 7 V HN 0.664 nan 8.190 nan 0.000 0.436 8 I N 5.003 125.609 120.570 0.061 0.000 2.297 8 I HA 0.360 4.530 4.170 -0.000 0.000 0.291 8 I C -0.113 175.993 176.117 -0.018 0.000 1.033 8 I CA -0.007 61.325 61.300 0.052 0.000 1.253 8 I CB 0.716 38.764 38.000 0.081 0.000 1.396 8 I HN 0.665 nan 8.210 nan 0.000 0.476 9 N N 4.421 123.101 118.700 -0.033 0.000 2.314 9 N HA 0.686 5.426 4.740 -0.000 0.000 0.304 9 N C -0.812 174.527 175.510 -0.285 0.000 1.073 9 N CA -0.513 52.435 53.050 -0.170 0.000 0.822 9 N CB 2.127 40.509 38.487 -0.175 0.000 1.280 9 N HN 0.654 nan 8.380 nan 0.000 0.489 10 A N 1.627 124.191 122.820 -0.427 0.000 2.312 10 A HA 0.654 4.974 4.320 -0.000 0.000 0.326 10 A C -1.547 175.671 177.584 -0.609 0.000 1.172 10 A CA -0.333 51.472 52.037 -0.386 0.000 0.821 10 A CB 0.240 19.143 19.000 -0.161 0.000 1.166 10 A HN 0.677 nan 8.150 nan 0.000 0.493 11 Y N 0.673 120.840 120.300 -0.221 0.000 2.338 11 Y HA 0.389 4.939 4.550 -0.000 0.000 0.333 11 Y C -0.384 175.522 175.900 0.009 0.000 0.968 11 Y CA -0.806 57.242 58.100 -0.087 0.000 1.123 11 Y CB 2.177 40.580 38.460 -0.095 0.000 1.165 11 Y HN 0.634 nan 8.280 nan 0.000 0.452 12 D N 2.729 123.284 120.400 0.258 0.000 2.477 12 D HA 0.257 4.897 4.640 -0.000 0.000 0.239 12 D C -0.938 175.480 176.300 0.196 0.000 1.102 12 D CA -0.136 54.062 54.000 0.329 0.000 0.901 12 D CB 0.821 41.774 40.800 0.256 0.000 1.026 12 D HN 0.463 nan 8.370 nan 0.000 0.515 13 T N 2.353 117.014 114.554 0.177 0.000 2.758 13 T HA 0.518 4.868 4.350 -0.000 0.000 0.285 13 T C -0.207 174.546 174.700 0.088 0.000 0.981 13 T CA -0.443 61.725 62.100 0.114 0.000 0.965 13 T CB 1.404 70.326 68.868 0.089 0.000 0.927 13 T HN 0.117 nan 8.240 nan 0.000 0.448 14 T N 4.037 118.630 114.554 0.065 0.000 2.949 14 T HA 0.530 4.880 4.350 -0.000 0.000 0.300 14 T C -0.444 174.277 174.700 0.035 0.000 0.988 14 T CA -0.521 61.607 62.100 0.047 0.000 0.993 14 T CB 0.435 69.327 68.868 0.040 0.000 0.984 14 T HN 0.504 nan 8.240 nan 0.000 0.442 15 I N 4.684 125.272 120.570 0.029 0.000 2.583 15 I HA 0.257 4.427 4.170 -0.000 0.000 0.276 15 I C -2.177 173.950 176.117 0.017 0.000 1.089 15 I CA -2.294 59.019 61.300 0.022 0.000 1.103 15 I CB 2.442 40.455 38.000 0.021 0.000 1.209 15 I HN 0.296 nan 8.210 nan 0.000 0.484 16 P HA -0.106 nan 4.420 nan 0.000 0.215 16 P C 0.087 177.393 177.300 0.010 0.000 1.153 16 P CA 1.386 64.493 63.100 0.012 0.000 0.853 16 P CB 0.393 32.099 31.700 0.011 0.000 0.788 17 E N -1.380 118.826 120.200 0.010 0.000 2.363 17 E HA 0.544 4.894 4.350 -0.000 0.000 0.281 17 E C -1.974 174.631 176.600 0.009 0.000 0.953 17 E CA -0.793 55.612 56.400 0.009 0.000 0.778 17 E CB 1.241 30.945 29.700 0.007 0.000 1.220 17 E HN -0.134 nan 8.360 nan 0.000 0.431 18 L N 3.440 124.668 121.223 0.008 0.000 2.592 18 L HA 0.543 4.883 4.340 -0.000 0.000 0.258 18 L C -2.233 174.641 176.870 0.006 0.000 0.926 18 L CA -0.651 54.194 54.840 0.007 0.000 0.885 18 L CB 1.991 44.055 42.059 0.009 0.000 1.380 18 L HN 0.565 nan 8.230 nan 0.000 0.415 19 N N 3.761 122.464 118.700 0.005 0.000 2.354 19 N HA 0.621 5.361 4.740 -0.000 0.000 0.287 19 N C -2.061 173.452 175.510 0.004 0.000 1.016 19 N CA -0.205 52.847 53.050 0.004 0.000 0.871 19 N CB 2.440 40.929 38.487 0.004 0.000 1.299 19 N HN 0.458 nan 8.380 nan 0.000 0.482 20 V N 3.234 123.150 119.914 0.004 0.000 2.577 20 V HA 0.289 4.409 4.120 -0.000 0.000 0.303 20 V C 0.251 176.347 176.094 0.002 0.000 1.042 20 V CA -0.585 61.717 62.300 0.003 0.000 0.872 20 V CB 1.457 33.282 31.823 0.003 0.000 0.998 20 V HN 0.828 nan 8.190 nan 0.000 0.423 21 E N 3.296 123.498 120.200 0.002 0.000 2.539 21 E HA -0.302 4.048 4.350 -0.000 0.000 0.253 21 E C 1.226 177.827 176.600 0.002 0.000 1.145 21 E CA 0.738 57.139 56.400 0.002 0.000 0.738 21 E CB -1.103 28.598 29.700 0.001 0.000 1.308 21 E HN 1.567 nan 8.360 nan 0.000 0.409 22 G N -1.476 107.325 108.800 0.002 0.000 2.179 22 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.260 22 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.260 22 G C 0.277 175.178 174.900 0.002 0.000 0.977 22 G CA 0.222 45.323 45.100 0.002 0.000 0.641 22 G HN 0.351 nan 8.290 nan 0.000 0.533 23 V N 1.709 121.624 119.914 0.002 0.000 2.370 23 V HA 0.612 4.732 4.120 -0.000 0.000 0.279 23 V C 0.474 176.569 176.094 0.002 0.000 1.029 23 V CA -0.066 62.235 62.300 0.002 0.000 0.870 23 V CB 1.592 33.415 31.823 0.001 0.000 0.984 23 V HN 0.260 nan 8.190 nan 0.000 0.451 24 T N 4.979 119.535 114.554 0.002 0.000 2.795 24 T HA 0.583 4.933 4.350 -0.000 0.000 0.282 24 T C -0.230 174.472 174.700 0.003 0.000 0.980 24 T CA -0.372 61.730 62.100 0.003 0.000 1.012 24 T CB 1.456 70.326 68.868 0.003 0.000 0.936 24 T HN 0.695 nan 8.240 nan 0.000 0.457 25 V N 1.233 121.149 119.914 0.004 0.000 2.604 25 V HA 0.784 4.904 4.120 -0.000 0.000 0.305 25 V C -0.723 175.374 176.094 0.006 0.000 1.043 25 V CA -0.975 61.328 62.300 0.004 0.000 0.888 25 V CB 1.688 33.513 31.823 0.004 0.000 0.995 25 V HN 0.750 nan 8.190 nan 0.000 0.429 26 K N 2.192 122.596 120.400 0.006 0.000 2.443 26 K HA 0.544 4.864 4.320 -0.000 0.000 0.251 26 K C -0.308 176.298 176.600 0.009 0.000 0.972 26 K CA -0.948 55.344 56.287 0.008 0.000 0.833 26 K CB 1.758 34.262 32.500 0.006 0.000 1.317 26 K HN 0.911 nan 8.250 nan 0.000 0.441 27 N N 1.012 119.718 118.700 0.011 0.000 2.688 27 N HA -0.216 4.524 4.740 -0.000 0.000 0.258 27 N C -1.125 174.395 175.510 0.015 0.000 1.016 27 N CA 0.139 53.196 53.050 0.013 0.000 0.747 27 N CB -1.188 37.306 38.487 0.011 0.000 0.895 27 N HN 0.377 nan 8.380 nan 0.000 0.543 28 I N 0.695 121.275 120.570 0.018 0.000 2.315 28 I HA 0.284 4.454 4.170 -0.000 0.000 0.291 28 I C 0.528 176.663 176.117 0.030 0.000 1.006 28 I CA -0.375 60.938 61.300 0.021 0.000 1.265 28 I CB 1.055 39.066 38.000 0.019 0.000 1.387 28 I HN 0.166 nan 8.210 nan 0.000 0.475 29 R N 5.903 126.425 120.500 0.036 0.000 2.500 29 R HA 0.746 5.086 4.340 -0.000 0.000 0.299 29 R C -1.851 174.488 176.300 0.066 0.000 1.038 29 R CA -0.610 55.520 56.100 0.051 0.000 0.903 29 R CB 1.776 32.101 30.300 0.042 0.000 1.177 29 R HN 0.705 nan 8.270 nan 0.000 0.455 30 A N 4.626 127.500 122.820 0.090 0.000 2.437 30 A HA 0.604 4.924 4.320 -0.000 0.000 0.293 30 A C -1.908 175.778 177.584 0.171 0.000 1.038 30 A CA -0.636 51.463 52.037 0.103 0.000 0.708 30 A CB 1.095 20.126 19.000 0.051 0.000 1.251 30 A HN 0.521 nan 8.150 nan 0.000 0.409 31 F N 3.646 123.618 119.950 0.036 0.000 2.467 31 F HA 0.709 5.236 4.527 -0.000 0.000 0.336 31 F C -0.655 175.178 175.800 0.055 0.000 1.123 31 F CA -0.666 57.360 58.000 0.044 0.000 0.964 31 F CB 1.431 40.441 39.000 0.017 0.000 1.136 31 F HN 0.603 nan 8.300 nan 0.000 0.447 32 N N 3.948 122.210 118.700 -0.730 0.000 2.484 32 N HA 0.492 5.232 4.740 -0.000 0.000 0.269 32 N C -1.975 173.226 175.510 -0.516 0.000 1.237 32 N CA -0.520 52.236 53.050 -0.491 0.000 0.838 32 N CB 2.709 41.098 38.487 -0.162 0.000 1.593 32 N HN 0.305 nan 8.380 nan 0.000 0.485 33 V N 1.899 121.598 119.914 -0.358 0.000 2.555 33 V HA 0.610 4.730 4.120 -0.000 0.000 0.302 33 V C -0.331 175.607 176.094 -0.259 0.000 1.038 33 V CA -0.584 61.491 62.300 -0.376 0.000 0.887 33 V CB 1.808 33.291 31.823 -0.566 0.000 0.991 33 V HN 0.420 nan 8.190 nan 0.000 0.434 34 L N 3.434 124.600 121.223 -0.095 0.000 2.388 34 L HA 0.617 4.957 4.340 -0.000 0.000 0.264 34 L C -0.713 176.224 176.870 0.112 0.000 0.998 34 L CA -0.841 54.035 54.840 0.059 0.000 0.817 34 L CB 2.371 44.486 42.059 0.094 0.000 1.338 34 L HN 0.474 nan 8.230 nan 0.000 0.414 35 N N 1.296 120.113 118.700 0.195 0.000 2.455 35 N HA 0.373 5.113 4.740 -0.000 0.000 0.280 35 N C -1.177 174.417 175.510 0.141 0.000 1.055 35 N CA -0.311 52.864 53.050 0.209 0.000 0.961 35 N CB 1.131 39.770 38.487 0.252 0.000 1.121 35 N HN 0.506 nan 8.380 nan 0.000 0.476 36 E N 2.380 122.654 120.200 0.124 0.000 2.279 36 E HA 0.279 4.629 4.350 -0.000 0.000 0.252 36 E C -2.416 174.237 176.600 0.088 0.000 0.894 36 E CA -1.682 54.775 56.400 0.095 0.000 0.785 36 E CB 2.127 31.884 29.700 0.094 0.000 1.237 36 E HN 0.416 nan 8.360 nan 0.000 0.418 37 P HA 0.057 nan 4.420 nan 0.000 0.274 37 P C 0.044 177.383 177.300 0.064 0.000 1.246 37 P CA -0.111 63.024 63.100 0.058 0.000 0.795 37 P CB 1.556 33.280 31.700 0.039 0.000 1.006 38 E N -0.394 119.835 120.200 0.049 0.000 2.122 38 E HA 0.008 4.358 4.350 -0.000 0.000 0.190 38 E C -0.063 176.551 176.600 0.025 0.000 0.977 38 E CA 0.845 57.276 56.400 0.051 0.000 0.820 38 E CB 0.182 29.905 29.700 0.040 0.000 0.770 38 E HN 0.454 nan 8.360 nan 0.000 0.462 39 T N 0.794 115.347 114.554 -0.001 0.000 2.824 39 T HA 0.513 4.863 4.350 -0.000 0.000 0.280 39 T C -0.525 174.115 174.700 -0.099 0.000 0.995 39 T CA -0.508 61.576 62.100 -0.026 0.000 1.009 39 T CB 1.316 70.176 68.868 -0.013 0.000 0.955 39 T HN -0.003 nan 8.240 nan 0.000 0.452 40 L N 2.932 124.074 121.223 -0.135 0.000 2.381 40 L HA 0.712 5.052 4.340 -0.000 0.000 0.274 40 L C -0.908 175.874 176.870 -0.147 0.000 0.988 40 L CA -1.126 53.511 54.840 -0.339 0.000 0.824 40 L CB 1.998 43.780 42.059 -0.461 0.000 1.263 40 L HN 0.333 nan 8.230 nan 0.000 0.410 41 V N 3.868 123.727 119.914 -0.091 0.000 2.487 41 V HA 0.676 4.796 4.120 -0.000 0.000 0.298 41 V C -0.147 176.046 176.094 0.164 0.000 1.028 41 V CA -0.623 61.712 62.300 0.058 0.000 0.860 41 V CB 2.161 34.023 31.823 0.063 0.000 0.991 41 V HN 0.559 nan 8.190 nan 0.000 0.427 42 V N 2.048 122.051 119.914 0.149 0.000 3.160 42 V HA 0.715 4.835 4.120 -0.000 0.000 0.310 42 V C -0.802 175.351 176.094 0.099 0.000 1.181 42 V CA -1.188 61.199 62.300 0.145 0.000 1.047 42 V CB 2.349 34.252 31.823 0.133 0.000 1.068 42 V HN 0.721 nan 8.190 nan 0.000 0.441 43 K N 1.075 121.515 120.400 0.067 0.000 2.110 43 K HA 0.431 4.751 4.320 -0.000 0.000 0.263 43 K C -0.417 176.216 176.600 0.055 0.000 0.975 43 K CA -0.774 55.548 56.287 0.059 0.000 0.895 43 K CB 1.761 34.285 32.500 0.040 0.000 1.060 43 K HN 0.798 nan 8.250 nan 0.000 0.448 44 K N 0.667 121.113 120.400 0.077 0.000 2.511 44 K HA -0.114 4.206 4.320 -0.000 0.000 0.280 44 K C 0.734 177.364 176.600 0.051 0.000 1.008 44 K CA 1.449 57.789 56.287 0.088 0.000 1.050 44 K CB -0.001 32.563 32.500 0.107 0.000 0.889 44 K HN 0.821 nan 8.250 nan 0.000 0.484 45 G N 3.053 111.878 108.800 0.042 0.000 2.268 45 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.240 45 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.240 45 G C -0.415 174.473 174.900 -0.019 0.000 1.010 45 G CA 0.311 45.422 45.100 0.019 0.000 0.618 45 G HN 0.877 nan 8.290 nan 0.000 0.516 46 D N 1.169 121.545 120.400 -0.041 0.000 2.313 46 D HA 0.649 5.289 4.640 -0.000 0.000 0.247 46 D C 0.471 176.686 176.300 -0.141 0.000 1.094 46 D CA 0.108 54.063 54.000 -0.074 0.000 0.925 46 D CB 1.241 42.003 40.800 -0.064 0.000 1.188 46 D HN 0.996 nan 8.370 nan 0.000 0.430 47 A N 1.405 124.136 122.820 -0.149 0.000 2.401 47 A HA 0.501 4.821 4.320 -0.000 0.000 0.259 47 A C -0.224 177.186 177.584 -0.288 0.000 1.103 47 A CA -0.671 51.239 52.037 -0.211 0.000 0.789 47 A CB 0.398 19.312 19.000 -0.144 0.000 1.035 47 A HN 0.428 nan 8.150 nan 0.000 0.491 48 V N 3.064 122.686 119.914 -0.486 0.000 2.495 48 V HA 0.453 4.573 4.120 -0.000 0.000 0.298 48 V C -0.403 175.466 176.094 -0.375 0.000 1.031 48 V CA -0.657 61.341 62.300 -0.503 0.000 0.871 48 V CB 1.642 32.940 31.823 -0.875 0.000 0.988 48 V HN 0.846 nan 8.190 nan 0.000 0.432 49 K N 3.448 123.741 120.400 -0.178 0.000 2.483 49 K HA 0.634 4.954 4.320 -0.000 0.000 0.256 49 K C -1.106 175.503 176.600 0.016 0.000 0.961 49 K CA -0.293 55.944 56.287 -0.082 0.000 0.873 49 K CB 1.869 34.311 32.500 -0.097 0.000 1.107 49 K HN 0.445 nan 8.250 nan 0.000 0.432 50 V N 3.714 123.666 119.914 0.064 0.000 2.357 50 V HA 0.346 4.466 4.120 -0.000 0.000 0.284 50 V C -0.347 175.723 176.094 -0.039 0.000 1.018 50 V CA -1.082 61.267 62.300 0.082 0.000 0.841 50 V CB 1.634 33.499 31.823 0.070 0.000 0.991 50 V HN 0.383 nan 8.190 nan 0.000 0.437 51 V N 6.180 126.084 119.914 -0.016 0.000 2.353 51 V HA 0.245 4.365 4.120 -0.000 0.000 0.264 51 V C 0.127 176.177 176.094 -0.073 0.000 1.049 51 V CA -0.357 61.915 62.300 -0.047 0.000 0.896 51 V CB 1.241 33.052 31.823 -0.019 0.000 1.025 51 V HN 0.628 nan 8.190 nan 0.000 0.475 52 V N 4.872 124.703 119.914 -0.139 0.000 2.333 52 V HA 0.325 4.445 4.120 -0.000 0.000 0.274 52 V C 0.299 176.353 176.094 -0.067 0.000 1.028 52 V CA -0.470 61.743 62.300 -0.145 0.000 0.851 52 V CB 1.332 32.973 31.823 -0.304 0.000 1.000 52 V HN 0.909 nan 8.190 nan 0.000 0.456 53 E N 4.327 124.511 120.200 -0.026 0.000 2.109 53 E HA 0.246 4.596 4.350 -0.000 0.000 0.278 53 E C -0.482 176.121 176.600 0.005 0.000 0.954 53 E CA -0.586 55.809 56.400 -0.009 0.000 0.779 53 E CB 0.778 30.477 29.700 -0.001 0.000 1.093 53 E HN 0.671 nan 8.360 nan 0.000 0.401 54 N N 4.250 122.954 118.700 0.006 0.000 2.462 54 N HA 0.083 4.823 4.740 -0.000 0.000 0.242 54 N C -0.390 175.122 175.510 0.003 0.000 1.010 54 N CA -0.101 52.959 53.050 0.016 0.000 0.939 54 N CB 0.739 39.244 38.487 0.029 0.000 1.127 54 N HN 0.386 nan 8.380 nan 0.000 0.509 55 K N 0.905 121.299 120.400 -0.010 0.000 2.410 55 K HA 0.104 4.424 4.320 -0.000 0.000 0.200 55 K C 0.191 176.764 176.600 -0.045 0.000 1.023 55 K CA -0.172 56.098 56.287 -0.029 0.000 1.149 55 K CB 0.321 32.795 32.500 -0.042 0.000 0.859 55 K HN 0.370 nan 8.250 nan 0.000 0.514 56 S N 1.823 117.507 115.700 -0.027 0.000 2.584 56 S HA 0.151 4.621 4.470 -0.000 0.000 0.273 56 S C -1.502 173.105 174.600 0.012 0.000 1.311 56 S CA -1.624 56.565 58.200 -0.019 0.000 1.034 56 S CB 0.752 63.959 63.200 0.010 0.000 0.939 56 S HN 0.039 nan 8.310 nan 0.000 0.513 57 P HA 0.052 nan 4.420 nan 0.000 0.226 57 P C 0.359 177.683 177.300 0.039 0.000 1.153 57 P CA 0.758 63.872 63.100 0.023 0.000 0.777 57 P CB -0.365 31.348 31.700 0.021 0.000 0.794 58 I N -4.034 116.576 120.570 0.068 0.000 3.108 58 I HA 0.519 4.689 4.170 -0.000 0.000 0.312 58 I C -0.115 176.071 176.117 0.115 0.000 1.095 58 I CA -1.583 59.771 61.300 0.090 0.000 1.000 58 I CB 2.061 40.128 38.000 0.112 0.000 1.229 58 I HN -0.305 nan 8.210 nan 0.000 0.454 59 S N 1.600 117.366 115.700 0.111 0.000 2.562 59 S HA 0.325 4.795 4.470 -0.000 0.000 0.281 59 S C -0.304 174.370 174.600 0.123 0.000 1.333 59 S CA -0.488 57.767 58.200 0.091 0.000 1.052 59 S CB 0.612 63.847 63.200 0.058 0.000 0.884 59 S HN 0.640 nan 8.310 nan 0.000 0.506 60 E N 0.844 121.096 120.200 0.087 0.000 2.320 60 E HA 0.652 5.002 4.350 -0.000 0.000 0.264 60 E C 0.039 176.646 176.600 0.011 0.000 0.923 60 E CA -0.735 55.715 56.400 0.083 0.000 0.796 60 E CB 2.027 31.838 29.700 0.185 0.000 1.262 60 E HN 0.831 nan 8.360 nan 0.000 0.428 61 G N 0.165 108.931 108.800 -0.056 0.000 2.432 61 G HA2 0.619 4.579 3.960 -0.000 0.000 0.331 61 G HA3 0.619 4.579 3.960 -0.000 0.000 0.331 61 G C -1.587 173.269 174.900 -0.074 0.000 1.170 61 G CA -0.477 44.547 45.100 -0.126 0.000 0.943 61 G HN 0.270 nan 8.290 nan 0.000 0.483 62 F N 1.401 121.199 119.950 -0.255 0.000 2.671 62 F HA 0.608 5.135 4.527 -0.000 0.000 0.332 62 F C -0.347 175.258 175.800 -0.325 0.000 1.189 62 F CA -0.500 57.360 58.000 -0.232 0.000 0.988 62 F CB 1.818 40.755 39.000 -0.104 0.000 1.258 62 F HN 0.420 nan 8.300 nan 0.000 0.471 63 S N 6.428 121.694 115.700 -0.723 0.000 2.548 63 S HA 0.737 5.207 4.470 -0.000 0.000 0.286 63 S C -0.944 173.394 174.600 -0.437 0.000 1.098 63 S CA -0.640 57.173 58.200 -0.645 0.000 0.930 63 S CB 2.015 64.536 63.200 -1.131 0.000 1.070 63 S HN 0.500 nan 8.310 nan 0.000 0.480 64 I N 2.383 122.840 120.570 -0.187 0.000 2.595 64 I HA 0.202 4.372 4.170 -0.000 0.000 0.276 64 I C -0.363 175.739 176.117 -0.025 0.000 1.109 64 I CA -0.539 60.737 61.300 -0.040 0.000 1.084 64 I CB 1.625 39.555 38.000 -0.116 0.000 1.206 64 I HN 0.443 nan 8.210 nan 0.000 0.486 65 D N 3.962 124.422 120.400 0.099 0.000 2.126 65 D HA -0.232 4.408 4.640 -0.000 0.000 0.190 65 D C 2.256 178.460 176.300 -0.161 0.000 1.001 65 D CA 1.968 55.985 54.000 0.027 0.000 0.841 65 D CB 0.080 40.937 40.800 0.094 0.000 0.949 65 D HN 0.646 nan 8.370 nan 0.000 0.446 66 A N -0.108 122.520 122.820 -0.320 0.000 1.997 66 A HA -0.191 4.129 4.320 -0.000 0.000 0.221 66 A C 1.453 178.438 177.584 -0.999 0.000 1.172 66 A CA 1.270 52.852 52.037 -0.759 0.000 0.645 66 A CB -0.775 17.398 19.000 -1.378 0.000 0.813 66 A HN 0.302 nan 8.150 nan 0.000 0.454 67 F N -0.986 118.771 119.950 -0.321 0.000 2.772 67 F HA 0.432 4.959 4.527 0.000 0.000 0.302 67 F C 1.555 177.229 175.800 -0.210 0.000 1.136 67 F CA 0.146 57.985 58.000 -0.269 0.000 1.322 67 F CB 0.048 38.816 39.000 -0.387 0.000 0.967 67 F HN 0.262 nan 8.300 nan 0.000 0.513 68 G N 1.131 109.881 108.800 -0.083 0.000 2.296 68 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.282 68 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.282 68 G C 0.054 174.925 174.900 -0.048 0.000 1.014 68 G CA 0.257 45.329 45.100 -0.047 0.000 0.812 68 G HN 0.228 nan 8.290 nan 0.000 0.508 69 V N -0.086 119.770 119.914 -0.098 0.000 2.546 69 V HA 0.646 4.766 4.120 -0.000 0.000 0.284 69 V C 0.424 176.466 176.094 -0.087 0.000 1.050 69 V CA 0.363 62.608 62.300 -0.093 0.000 0.981 69 V CB 1.731 33.443 31.823 -0.185 0.000 0.990 69 V HN 0.578 nan 8.190 nan 0.000 0.474 70 Q N 3.419 123.184 119.800 -0.058 0.000 2.597 70 Q HA 0.295 4.635 4.340 -0.000 0.000 0.227 70 Q C -1.609 174.353 176.000 -0.064 0.000 0.803 70 Q CA -0.354 55.381 55.803 -0.114 0.000 1.030 70 Q CB 1.339 29.991 28.738 -0.144 0.000 1.559 70 Q HN 0.770 nan 8.270 nan 0.000 0.481 71 E N 1.547 121.725 120.200 -0.037 0.000 2.359 71 E HA 0.581 4.931 4.350 -0.000 0.000 0.266 71 E C -1.118 175.461 176.600 -0.035 0.000 0.920 71 E CA -0.853 55.536 56.400 -0.020 0.000 0.788 71 E CB 2.648 32.353 29.700 0.009 0.000 1.279 71 E HN 0.334 nan 8.360 nan 0.000 0.438 72 V N 2.459 122.356 119.914 -0.029 0.000 2.376 72 V HA 0.400 4.520 4.120 -0.000 0.000 0.287 72 V C -0.168 175.921 176.094 -0.008 0.000 1.015 72 V CA -0.550 61.733 62.300 -0.028 0.000 0.834 72 V CB 1.071 32.874 31.823 -0.032 0.000 1.001 72 V HN 0.479 nan 8.190 nan 0.000 0.428 73 I N 4.960 125.533 120.570 0.006 0.000 2.312 73 I HA 0.385 4.555 4.170 -0.000 0.000 0.290 73 I C 0.512 176.640 176.117 0.019 0.000 1.008 73 I CA -0.613 60.692 61.300 0.009 0.000 1.226 73 I CB 1.179 39.185 38.000 0.010 0.000 1.371 73 I HN 0.493 nan 8.210 nan 0.000 0.468 74 K N 4.258 124.666 120.400 0.013 0.000 2.380 74 K HA 0.343 4.663 4.320 -0.000 0.000 0.267 74 K C 0.336 176.949 176.600 0.022 0.000 0.990 74 K CA -0.461 55.838 56.287 0.019 0.000 0.946 74 K CB 0.568 33.075 32.500 0.012 0.000 0.937 74 K HN 0.724 nan 8.250 nan 0.000 0.491 75 A N 1.333 124.170 122.820 0.028 0.000 2.567 75 A HA 0.295 4.615 4.320 -0.000 0.000 0.240 75 A C 1.296 178.887 177.584 0.012 0.000 1.053 75 A CA 0.789 52.841 52.037 0.025 0.000 0.755 75 A CB -0.825 18.191 19.000 0.027 0.000 0.978 75 A HN 0.940 nan 8.150 nan 0.000 0.507 76 G N 1.333 110.137 108.800 0.007 0.000 2.184 76 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.264 76 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.264 76 G C 0.112 175.012 174.900 0.000 0.000 0.975 76 G CA 0.573 45.674 45.100 0.001 0.000 0.642 76 G HN 0.824 nan 8.290 nan 0.000 0.536 77 E N 0.258 120.459 120.200 0.002 0.000 2.250 77 E HA 0.616 4.966 4.350 -0.000 0.000 0.265 77 E C -0.292 176.304 176.600 -0.007 0.000 1.033 77 E CA -0.055 56.343 56.400 -0.002 0.000 0.888 77 E CB 1.335 31.035 29.700 -0.001 0.000 1.151 77 E HN 0.132 nan 8.360 nan 0.000 0.412 78 T N 1.627 116.173 114.554 -0.013 0.000 2.841 78 T HA 0.431 4.781 4.350 -0.000 0.000 0.285 78 T C -0.367 174.316 174.700 -0.030 0.000 0.991 78 T CA -0.669 61.417 62.100 -0.022 0.000 0.966 78 T CB 1.509 70.365 68.868 -0.019 0.000 0.962 78 T HN 0.224 nan 8.240 nan 0.000 0.438 79 K N 1.796 122.167 120.400 -0.048 0.000 2.427 79 K HA 0.573 4.893 4.320 -0.000 0.000 0.252 79 K C -0.929 175.627 176.600 -0.074 0.000 0.931 79 K CA -0.537 55.719 56.287 -0.052 0.000 0.793 79 K CB 1.492 33.961 32.500 -0.050 0.000 1.211 79 K HN 0.475 nan 8.250 nan 0.000 0.426 80 T N 4.855 119.377 114.554 -0.052 0.000 2.733 80 T HA 0.356 4.706 4.350 -0.000 0.000 0.294 80 T C -0.153 174.527 174.700 -0.034 0.000 0.956 80 T CA -0.568 61.503 62.100 -0.049 0.000 0.987 80 T CB 0.109 68.959 68.868 -0.031 0.000 0.920 80 T HN 0.303 nan 8.240 nan 0.000 0.470 81 I N 4.050 124.594 120.570 -0.043 0.000 2.353 81 I HA 0.431 4.601 4.170 -0.000 0.000 0.293 81 I C 0.645 176.837 176.117 0.126 0.000 0.992 81 I CA -0.668 60.655 61.300 0.039 0.000 1.268 81 I CB 0.937 38.942 38.000 0.008 0.000 1.387 81 I HN 0.653 nan 8.210 nan 0.000 0.478 82 S N 6.547 122.350 115.700 0.173 0.000 2.571 82 S HA 0.898 5.368 4.470 -0.000 0.000 0.284 82 S C -0.830 173.921 174.600 0.252 0.000 1.128 82 S CA -0.628 57.644 58.200 0.120 0.000 0.970 82 S CB 2.122 65.335 63.200 0.021 0.000 1.039 82 S HN 0.521 nan 8.310 nan 0.000 0.485 83 F N -1.653 118.285 119.950 -0.020 0.000 2.817 83 F HA 0.805 5.332 4.527 -0.000 0.000 0.317 83 F C -1.215 174.533 175.800 -0.086 0.000 1.168 83 F CA -0.970 57.011 58.000 -0.032 0.000 0.911 83 F CB 0.900 39.889 39.000 -0.018 0.000 1.337 83 F HN 0.432 nan 8.300 nan 0.000 0.464 84 T N 1.480 116.058 114.554 0.040 0.000 2.779 84 T HA 0.658 5.008 4.350 -0.000 0.000 0.280 84 T C -0.122 174.510 174.700 -0.113 0.000 0.987 84 T CA -0.230 61.809 62.100 -0.101 0.000 0.966 84 T CB 1.335 70.203 68.868 -0.000 0.000 0.933 84 T HN 0.928 nan 8.240 nan 0.000 0.442 85 A N 3.178 125.818 122.820 -0.301 0.000 3.026 85 A HA 0.241 4.561 4.320 -0.000 0.000 0.272 85 A C 1.262 178.872 177.584 0.042 0.000 1.782 85 A CA -0.605 51.197 52.037 -0.392 0.000 1.451 85 A CB -0.560 18.277 19.000 -0.271 0.000 1.081 85 A HN 0.832 nan 8.150 nan 0.000 0.611 86 D N 0.346 120.899 120.400 0.256 0.000 2.336 86 D HA 0.029 4.669 4.640 -0.000 0.000 0.229 86 D C 0.165 176.633 176.300 0.281 0.000 1.061 86 D CA 0.656 54.799 54.000 0.238 0.000 0.875 86 D CB 0.025 40.946 40.800 0.202 0.000 0.904 86 D HN 0.452 nan 8.370 nan 0.000 0.525 87 K N -0.123 120.537 120.400 0.434 0.000 2.482 87 K HA 0.669 4.989 4.320 -0.000 0.000 0.251 87 K C -1.096 175.802 176.600 0.497 0.000 0.936 87 K CA -0.876 55.631 56.287 0.366 0.000 0.791 87 K CB 2.671 35.303 32.500 0.219 0.000 1.213 87 K HN 0.032 nan 8.250 nan 0.000 0.428 88 A N 1.657 124.692 122.820 0.358 0.000 2.316 88 A HA 0.875 5.195 4.320 -0.000 0.000 0.284 88 A C 0.314 178.077 177.584 0.298 0.000 1.115 88 A CA 0.500 52.726 52.037 0.315 0.000 0.812 88 A CB 0.659 19.761 19.000 0.170 0.000 1.064 88 A HN 0.862 nan 8.150 nan 0.000 0.489 89 G N -0.969 107.912 108.800 0.136 0.000 2.339 89 G HA2 0.589 4.549 3.960 -0.000 0.000 0.275 89 G HA3 0.589 4.549 3.960 -0.000 0.000 0.275 89 G C -0.794 173.788 174.900 -0.530 0.000 1.323 89 G CA 0.044 44.978 45.100 -0.277 0.000 0.927 89 G HN 2.058 nan 8.290 nan 0.000 0.486 90 A N -0.416 121.885 122.820 -0.865 0.000 2.335 90 A HA 0.867 5.187 4.320 -0.000 0.000 0.304 90 A C -1.234 175.877 177.584 -0.789 0.000 1.118 90 A CA -0.488 51.208 52.037 -0.568 0.000 0.757 90 A CB 0.472 19.309 19.000 -0.271 0.000 1.188 90 A HN 1.124 nan 8.150 nan 0.000 0.460 91 F N 0.789 120.784 119.950 0.075 0.000 2.520 91 F HA 0.467 4.994 4.527 -0.000 0.000 0.322 91 F C 0.768 176.590 175.800 0.036 0.000 1.103 91 F CA -0.579 57.455 58.000 0.056 0.000 0.926 91 F CB 2.254 41.325 39.000 0.120 0.000 1.154 91 F HN 0.401 nan 8.300 nan 0.000 0.453 92 T N 4.231 118.880 114.554 0.158 0.000 2.870 92 T HA 0.350 4.700 4.350 -0.000 0.000 0.300 92 T C 0.160 174.951 174.700 0.152 0.000 0.989 92 T CA 0.018 62.171 62.100 0.088 0.000 1.139 92 T CB 0.038 68.894 68.868 -0.021 0.000 0.920 92 T HN 0.316 nan 8.240 nan 0.000 0.537 93 I N 5.720 126.324 120.570 0.056 0.000 2.312 93 I HA 0.428 4.598 4.170 -0.000 0.000 0.290 93 I C -0.027 176.062 176.117 -0.046 0.000 1.008 93 I CA -0.708 60.519 61.300 -0.122 0.000 1.226 93 I CB 0.537 38.377 38.000 -0.267 0.000 1.371 93 I HN 0.654 nan 8.210 nan 0.000 0.468 94 W N 5.944 127.024 121.300 -0.368 0.000 3.032 94 W HA 0.527 5.187 4.660 -0.000 0.000 0.341 94 W C -1.520 174.777 176.519 -0.369 0.000 1.202 94 W CA -2.041 55.111 57.345 -0.323 0.000 1.132 94 W CB 0.729 30.065 29.460 -0.207 0.000 1.465 94 W HN 0.433 nan 8.180 nan 0.000 0.576 95 C N 4.587 123.684 119.300 -0.339 0.000 2.273 95 C HA 0.242 4.702 4.460 -0.000 0.000 0.328 95 C C 1.487 176.276 174.990 -0.334 0.000 1.275 95 C CA -0.276 58.445 59.018 -0.495 0.000 1.704 95 C CB 0.296 27.663 27.740 -0.622 0.000 2.326 95 C HN 0.649 nan 8.230 nan 0.000 0.517 96 Q N 4.813 124.246 119.800 -0.612 0.000 2.403 96 Q HA 0.043 4.383 4.340 -0.000 0.000 0.203 96 Q C 0.798 176.717 176.000 -0.136 0.000 0.932 96 Q CA 1.043 56.589 55.803 -0.428 0.000 0.945 96 Q CB -0.059 28.273 28.738 -0.675 0.000 1.045 96 Q HN 0.917 nan 8.270 nan 0.000 0.511 97 L N -0.498 120.588 121.223 -0.227 0.000 2.357 97 L HA 0.209 4.549 4.340 -0.000 0.000 0.211 97 L C 0.504 177.355 176.870 -0.030 0.000 1.075 97 L CA 0.387 55.100 54.840 -0.213 0.000 0.830 97 L CB 0.102 41.883 42.059 -0.464 0.000 0.996 97 L HN 0.212 nan 8.230 nan 0.000 0.467 98 H N -1.354 117.791 119.070 0.125 0.000 2.710 98 H HA 0.346 4.902 4.556 -0.000 0.000 0.361 98 H C -2.295 173.127 175.328 0.156 0.000 1.175 98 H CA -2.446 53.695 56.048 0.156 0.000 1.206 98 H CB 0.773 30.661 29.762 0.211 0.000 1.750 98 H HN -0.213 nan 8.280 nan 0.000 0.553 99 P HA -0.085 nan 4.420 nan 0.000 0.264 99 P C 0.482 177.891 177.300 0.182 0.000 1.183 99 P CA -0.090 63.123 63.100 0.187 0.000 0.763 99 P CB 0.816 32.609 31.700 0.154 0.000 0.807 100 K N 2.649 123.128 120.400 0.131 0.000 2.152 100 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 100 K C 1.164 177.822 176.600 0.097 0.000 1.048 100 K CA 1.493 57.842 56.287 0.104 0.000 0.933 100 K CB -0.540 31.984 32.500 0.040 0.000 0.721 100 K HN 0.594 nan 8.250 nan 0.000 0.447 101 N N 0.313 119.066 118.700 0.087 0.000 2.314 101 N HA -0.041 4.699 4.740 -0.000 0.000 0.200 101 N C 1.051 176.613 175.510 0.087 0.000 1.135 101 N CA 0.217 53.310 53.050 0.072 0.000 0.835 101 N CB 0.230 38.747 38.487 0.050 0.000 0.989 101 N HN 0.038 nan 8.380 nan 0.000 0.478 102 I N 0.241 120.888 120.570 0.127 0.000 3.132 102 I HA 0.064 4.234 4.170 -0.000 0.000 0.255 102 I C 0.488 176.679 176.117 0.123 0.000 1.118 102 I CA 0.437 61.809 61.300 0.120 0.000 1.463 102 I CB -0.999 37.111 38.000 0.183 0.000 1.356 102 I HN 0.230 nan 8.210 nan 0.000 0.463 103 H N 3.142 122.269 119.070 0.095 0.000 2.818 103 H HA 0.375 4.931 4.556 0.000 0.000 0.269 103 H C -0.165 175.210 175.328 0.080 0.000 1.277 103 H CA -0.519 55.585 56.048 0.094 0.000 1.290 103 H CB 0.080 29.948 29.762 0.177 0.000 1.479 103 H HN 0.047 nan 8.280 nan 0.000 0.507 104 L N 6.506 127.889 121.223 0.267 0.000 2.578 104 L HA 0.039 4.379 4.340 -0.000 0.000 0.279 104 L C -1.916 175.040 176.870 0.143 0.000 1.227 104 L CA -1.604 53.330 54.840 0.158 0.000 0.900 104 L CB 0.089 42.205 42.059 0.094 0.000 1.144 104 L HN 0.567 nan 8.230 nan 0.000 0.496 105 P HA 0.210 nan 4.420 nan 0.000 0.274 105 P C -0.056 177.263 177.300 0.031 0.000 1.237 105 P CA -0.244 62.878 63.100 0.037 0.000 0.793 105 P CB 0.986 32.703 31.700 0.028 0.000 0.977 106 G N -0.249 108.558 108.800 0.012 0.000 3.209 106 G HA2 0.708 4.668 3.960 -0.000 0.000 0.236 106 G HA3 0.708 4.668 3.960 -0.000 0.000 0.236 106 G C -1.396 173.509 174.900 0.009 0.000 1.329 106 G CA -0.557 44.551 45.100 0.013 0.000 1.015 106 G HN 0.415 nan 8.290 nan 0.000 0.571 107 T N -0.087 114.476 114.554 0.015 0.000 2.993 107 T HA 0.439 4.789 4.350 -0.000 0.000 0.312 107 T C -1.477 173.258 174.700 0.059 0.000 1.115 107 T CA -0.309 61.812 62.100 0.034 0.000 1.027 107 T CB 1.854 70.731 68.868 0.014 0.000 1.116 107 T HN 0.558 nan 8.240 nan 0.000 0.464 108 L N 3.536 124.842 121.223 0.138 0.000 2.280 108 L HA 0.593 4.933 4.340 -0.000 0.000 0.287 108 L C -0.771 176.248 176.870 0.247 0.000 1.023 108 L CA -0.241 54.720 54.840 0.202 0.000 0.819 108 L CB 0.672 42.926 42.059 0.325 0.000 1.212 108 L HN 0.494 nan 8.230 nan 0.000 0.420 109 N N 4.524 123.319 118.700 0.158 0.000 2.424 109 N HA 0.383 5.123 4.740 -0.000 0.000 0.271 109 N C -1.322 174.299 175.510 0.185 0.000 0.985 109 N CA -0.366 52.763 53.050 0.132 0.000 0.921 109 N CB 2.460 40.979 38.487 0.054 0.000 1.149 109 N HN 0.382 nan 8.380 nan 0.000 0.492 110 V N 3.026 123.094 119.914 0.256 0.000 2.311 110 V HA 0.252 4.372 4.120 -0.000 0.000 0.275 110 V C 0.390 176.587 176.094 0.172 0.000 1.022 110 V CA -0.748 61.706 62.300 0.257 0.000 0.830 110 V CB 1.289 33.372 31.823 0.433 0.000 1.012 110 V HN 0.284 nan 8.190 nan 0.000 0.452 111 V N 4.755 124.739 119.914 0.117 0.000 2.509 111 V HA 0.303 4.423 4.120 -0.000 0.000 0.284 111 V C 0.666 176.808 176.094 0.079 0.000 1.047 111 V CA -0.531 61.818 62.300 0.082 0.000 0.952 111 V CB 1.491 33.351 31.823 0.062 0.000 0.988 111 V HN 0.868 nan 8.190 nan 0.000 0.469 112 E N 0.000 120.241 120.200 0.068 0.000 2.725 112 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 112 E CA 0.000 56.437 56.400 0.061 0.000 0.976 112 E CB 0.000 29.732 29.700 0.054 0.000 0.812 112 E HN 0.000 nan 8.360 nan 0.000 0.440