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 1cdp_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFAGVLNDAD IAAALEACKA ADSFNHKAFF AKVGLTSKSA DDVKKAFAII DATA SEQUENCE DQDKSGFIEE DELKLFLQNF KADARALTDG ETKTFLKAGD SDGDGKIGVD DATA SEQUENCE EFTALVKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.332 177.584 -0.420 0.000 1.274 1 A CA 0.000 51.850 52.037 -0.312 0.000 0.836 1 A CB 0.000 18.698 19.000 -0.504 0.000 0.831 2 F N 0.767 120.650 119.950 -0.112 0.000 2.678 2 F HA 0.479 5.006 4.527 0.001 0.000 0.291 2 F C 1.692 177.502 175.800 0.017 0.000 1.123 2 F CA 0.548 58.520 58.000 -0.046 0.000 1.395 2 F CB 0.424 39.407 39.000 -0.028 0.000 1.121 2 F HN 0.229 nan 8.300 nan 0.000 0.592 3 A N 0.884 123.816 122.820 0.188 0.000 2.594 3 A HA 0.418 4.739 4.320 0.002 0.000 0.291 3 A C 1.312 178.942 177.584 0.076 0.000 1.374 3 A CA 1.149 53.263 52.037 0.128 0.000 1.025 3 A CB -1.281 17.782 19.000 0.105 0.000 1.072 3 A HN 0.725 nan 8.150 nan 0.000 0.555 4 G N 0.365 109.218 108.800 0.088 0.000 3.302 4 G HA2 -0.066 3.895 3.960 0.002 0.000 0.216 4 G HA3 -0.066 3.895 3.960 0.002 0.000 0.216 4 G C 0.270 175.218 174.900 0.080 0.000 1.008 4 G CA 0.281 45.419 45.100 0.062 0.000 0.852 4 G HN 1.064 nan 8.290 nan 0.000 0.485 5 V N 1.620 121.608 119.914 0.124 0.000 2.909 5 V HA 0.664 4.785 4.120 0.002 0.000 0.362 5 V C -0.168 176.048 176.094 0.203 0.000 1.356 5 V CA 0.242 62.632 62.300 0.151 0.000 1.195 5 V CB 0.421 32.338 31.823 0.157 0.000 1.256 5 V HN 0.328 nan 8.190 nan 0.000 0.567 6 L N 1.020 122.349 121.223 0.177 0.000 2.731 6 L HA 0.407 4.748 4.340 0.002 0.000 0.256 6 L C -1.157 175.780 176.870 0.112 0.000 0.947 6 L CA -0.666 54.266 54.840 0.154 0.000 0.914 6 L CB 2.547 44.723 42.059 0.195 0.000 1.470 6 L HN 0.239 nan 8.230 nan 0.000 0.421 7 N N 0.715 119.457 118.700 0.070 0.000 2.518 7 N HA 0.152 4.893 4.740 0.002 0.000 0.283 7 N C -0.298 175.242 175.510 0.050 0.000 1.119 7 N CA -0.677 52.404 53.050 0.053 0.000 0.983 7 N CB 1.717 40.224 38.487 0.034 0.000 1.139 7 N HN 0.579 nan 8.380 nan 0.000 0.465 8 D N 1.666 122.097 120.400 0.053 0.000 2.160 8 D HA -0.254 4.387 4.640 0.002 0.000 0.189 8 D C 1.680 177.999 176.300 0.032 0.000 1.003 8 D CA 2.005 56.035 54.000 0.051 0.000 0.846 8 D CB -0.302 40.524 40.800 0.043 0.000 0.949 8 D HN 0.742 nan 8.370 nan 0.000 0.446 9 A N 1.356 124.186 122.820 0.017 0.000 1.930 9 A HA -0.183 4.138 4.320 0.002 0.000 0.217 9 A C 1.863 179.435 177.584 -0.020 0.000 1.175 9 A CA 1.708 53.746 52.037 0.001 0.000 0.627 9 A CB -0.298 18.702 19.000 -0.001 0.000 0.815 9 A HN 0.043 nan 8.150 nan 0.000 0.443 10 D N 0.244 120.627 120.400 -0.029 0.000 2.097 10 D HA -0.137 4.504 4.640 0.002 0.000 0.195 10 D C 1.861 178.088 176.300 -0.123 0.000 0.989 10 D CA 1.307 55.262 54.000 -0.076 0.000 0.827 10 D CB -0.394 40.366 40.800 -0.067 0.000 0.966 10 D HN 0.539 nan 8.370 nan 0.000 0.456 11 I N 1.259 121.791 120.570 -0.063 0.000 2.179 11 I HA -0.263 3.908 4.170 0.002 0.000 0.242 11 I C 2.539 178.636 176.117 -0.033 0.000 1.088 11 I CA 1.138 62.407 61.300 -0.052 0.000 1.357 11 I CB -0.285 37.776 38.000 0.103 0.000 1.051 11 I HN -0.077 nan 8.210 nan 0.000 0.409 12 A N 0.759 123.580 122.820 0.001 0.000 1.908 12 A HA -0.182 4.139 4.320 0.002 0.000 0.218 12 A C 2.528 180.108 177.584 -0.006 0.000 1.181 12 A CA 2.023 54.069 52.037 0.015 0.000 0.627 12 A CB -0.873 18.137 19.000 0.018 0.000 0.818 12 A HN 0.447 nan 8.150 nan 0.000 0.445 13 A N -0.335 122.461 122.820 -0.039 0.000 1.930 13 A HA 0.236 4.558 4.320 0.002 0.000 0.217 13 A C 2.489 180.029 177.584 -0.074 0.000 1.175 13 A CA 1.858 53.865 52.037 -0.050 0.000 0.627 13 A CB -0.957 18.006 19.000 -0.061 0.000 0.815 13 A HN 1.026 nan 8.150 nan 0.000 0.443 14 A N -0.390 122.336 122.820 -0.156 0.000 1.883 14 A HA -0.066 4.255 4.320 0.002 0.000 0.217 14 A C 2.001 179.604 177.584 0.031 0.000 1.186 14 A CA 1.789 53.672 52.037 -0.256 0.000 0.624 14 A CB -0.569 17.944 19.000 -0.813 0.000 0.822 14 A HN 0.387 nan 8.150 nan 0.000 0.444 15 L N 0.259 121.544 121.223 0.104 0.000 2.046 15 L HA -0.156 4.185 4.340 0.002 0.000 0.208 15 L C 2.577 179.511 176.870 0.108 0.000 1.077 15 L CA 2.204 57.150 54.840 0.178 0.000 0.747 15 L CB -1.023 41.125 42.059 0.149 0.000 0.896 15 L HN 0.671 nan 8.230 nan 0.000 0.432 16 E N 0.109 120.344 120.200 0.057 0.000 2.110 16 E HA -0.208 4.143 4.350 0.002 0.000 0.193 16 E C 1.991 178.612 176.600 0.035 0.000 0.988 16 E CA 1.404 57.827 56.400 0.038 0.000 0.804 16 E CB 0.087 29.798 29.700 0.017 0.000 0.745 16 E HN 0.374 nan 8.360 nan 0.000 0.458 17 A N 0.804 123.640 122.820 0.027 0.000 2.019 17 A HA -0.143 4.178 4.320 0.002 0.000 0.219 17 A C 2.255 179.862 177.584 0.038 0.000 1.164 17 A CA 1.302 53.348 52.037 0.014 0.000 0.644 17 A CB -0.713 18.277 19.000 -0.016 0.000 0.805 17 A HN 0.560 nan 8.150 nan 0.000 0.449 18 C N -1.147 118.206 119.300 0.090 0.000 2.638 18 C HA 0.511 4.972 4.460 0.002 0.000 0.282 18 C C 1.633 176.684 174.990 0.101 0.000 1.473 18 C CA -0.266 58.820 59.018 0.113 0.000 1.781 18 C CB -1.318 26.552 27.740 0.217 0.000 2.780 18 C HN 0.659 nan 8.230 nan 0.000 0.531 19 K N 1.804 122.247 120.400 0.071 0.000 2.148 19 K HA 0.164 4.485 4.320 0.002 0.000 0.204 19 K C 1.001 177.629 176.600 0.047 0.000 1.050 19 K CA 1.361 57.682 56.287 0.057 0.000 0.942 19 K CB -0.279 32.247 32.500 0.044 0.000 0.724 19 K HN 0.501 nan 8.250 nan 0.000 0.446 20 A N 1.700 124.545 122.820 0.041 0.000 2.462 20 A HA 0.458 4.779 4.320 0.002 0.000 0.243 20 A C 0.164 177.771 177.584 0.040 0.000 1.076 20 A CA -0.118 51.939 52.037 0.033 0.000 0.773 20 A CB 0.071 19.086 19.000 0.024 0.000 1.010 20 A HN 0.474 nan 8.150 nan 0.000 0.493 21 A N 2.634 125.474 122.820 0.032 0.000 2.546 21 A HA 0.413 4.734 4.320 0.002 0.000 0.243 21 A C 0.518 178.125 177.584 0.038 0.000 1.063 21 A CA 0.632 52.690 52.037 0.033 0.000 0.757 21 A CB -0.235 18.780 19.000 0.025 0.000 0.991 21 A HN 1.089 nan 8.150 nan 0.000 0.503 22 D N 0.932 121.363 120.400 0.051 0.000 3.017 22 D HA -0.171 4.470 4.640 0.002 0.000 0.220 22 D C 0.933 177.265 176.300 0.053 0.000 1.141 22 D CA 1.525 55.558 54.000 0.056 0.000 0.848 22 D CB -1.571 39.252 40.800 0.038 0.000 1.102 22 D HN 0.927 nan 8.370 nan 0.000 0.427 23 S N -1.053 114.687 115.700 0.066 0.000 2.540 23 S HA 0.127 4.598 4.470 0.002 0.000 0.218 23 S C 0.490 175.113 174.600 0.038 0.000 0.977 23 S CA -0.606 57.617 58.200 0.037 0.000 0.918 23 S CB 0.149 63.367 63.200 0.031 0.000 0.806 23 S HN 0.268 nan 8.310 nan 0.000 0.496 24 F N 3.750 123.659 119.950 -0.068 0.000 2.572 24 F HA 0.385 4.913 4.527 0.001 0.000 0.370 24 F C 0.274 175.974 175.800 -0.166 0.000 1.103 24 F CA 0.067 57.994 58.000 -0.121 0.000 1.286 24 F CB 0.437 39.346 39.000 -0.152 0.000 1.105 24 F HN 0.181 nan 8.300 nan 0.000 0.583 25 N N 5.050 123.061 118.700 -1.148 0.000 2.480 25 N HA 0.042 4.783 4.740 0.002 0.000 0.289 25 N C 0.703 175.321 175.510 -1.486 0.000 1.073 25 N CA -0.516 51.919 53.050 -1.025 0.000 0.885 25 N CB 0.678 38.836 38.487 -0.548 0.000 1.421 25 N HN 0.886 nan 8.380 nan 0.000 0.503 26 H N 3.412 121.666 119.070 -1.359 0.000 2.423 26 H HA 0.028 4.585 4.556 0.001 0.000 0.297 26 H C 0.435 175.408 175.328 -0.592 0.000 1.075 26 H CA 0.886 56.201 56.048 -1.223 0.000 1.342 26 H CB 0.421 29.457 29.762 -1.210 0.000 1.395 26 H HN 0.444 nan 8.280 nan 0.000 0.530 27 K N 1.050 120.935 120.400 -0.857 0.000 2.057 27 K HA 0.020 4.341 4.320 0.002 0.000 0.206 27 K C 2.636 179.108 176.600 -0.213 0.000 1.050 27 K CA 0.984 57.089 56.287 -0.305 0.000 0.935 27 K CB -0.168 32.165 32.500 -0.278 0.000 0.715 27 K HN 0.295 nan 8.250 nan 0.000 0.439 28 A N 1.574 124.199 122.820 -0.325 0.000 1.883 28 A HA -0.196 4.125 4.320 0.002 0.000 0.217 28 A C 2.064 179.523 177.584 -0.208 0.000 1.186 28 A CA 1.356 53.246 52.037 -0.246 0.000 0.624 28 A CB -0.785 18.050 19.000 -0.274 0.000 0.822 28 A HN 0.314 nan 8.150 nan 0.000 0.444 29 F N -0.644 119.030 119.950 -0.460 0.000 2.075 29 F HA -0.133 4.396 4.527 0.003 0.000 0.297 29 F C 2.090 177.760 175.800 -0.216 0.000 1.113 29 F CA 1.905 59.681 58.000 -0.373 0.000 1.218 29 F CB -0.364 38.358 39.000 -0.462 0.000 0.984 29 F HN 0.259 nan 8.300 nan 0.000 0.472 30 F N 0.123 120.134 119.950 0.102 0.000 2.095 30 F HA -0.281 4.246 4.527 0.001 0.000 0.298 30 F C 2.578 178.338 175.800 -0.067 0.000 1.104 30 F CA 0.843 58.884 58.000 0.068 0.000 1.232 30 F CB -0.949 38.119 39.000 0.113 0.000 0.987 30 F HN 0.097 nan 8.300 nan 0.000 0.475 31 A N 0.195 123.069 122.820 0.089 0.000 1.858 31 A HA -0.270 4.051 4.320 0.002 0.000 0.216 31 A C 2.031 179.575 177.584 -0.065 0.000 1.190 31 A CA 2.112 54.150 52.037 0.002 0.000 0.617 31 A CB -0.744 18.237 19.000 -0.031 0.000 0.827 31 A HN 0.311 nan 8.150 nan 0.000 0.443 32 K N -0.488 119.826 120.400 -0.144 0.000 2.026 32 K HA -0.059 4.262 4.320 0.002 0.000 0.208 32 K C 1.659 178.124 176.600 -0.225 0.000 1.048 32 K CA 1.740 57.913 56.287 -0.191 0.000 0.929 32 K CB -0.670 31.674 32.500 -0.259 0.000 0.713 32 K HN 0.121 nan 8.250 nan 0.000 0.439 33 V N -0.156 119.547 119.914 -0.351 0.000 2.913 33 V HA 0.039 4.160 4.120 0.002 0.000 0.260 33 V C 1.099 177.129 176.094 -0.108 0.000 1.098 33 V CA 1.689 63.791 62.300 -0.329 0.000 1.121 33 V CB -0.444 31.001 31.823 -0.630 0.000 0.714 33 V HN 0.760 nan 8.190 nan 0.000 0.487 34 G N -0.885 107.884 108.800 -0.053 0.000 2.131 34 G HA2 -0.242 3.720 3.960 0.002 0.000 0.223 34 G HA3 -0.242 3.720 3.960 0.002 0.000 0.223 34 G C 0.596 175.528 174.900 0.054 0.000 0.990 34 G CA 0.442 45.545 45.100 0.006 0.000 0.671 34 G HN 0.466 nan 8.290 nan 0.000 0.521 35 L N 0.829 122.113 121.223 0.102 0.000 2.240 35 L HA 0.026 4.367 4.340 0.002 0.000 0.211 35 L C 3.171 180.056 176.870 0.025 0.000 1.106 35 L CA 1.994 56.896 54.840 0.103 0.000 0.793 35 L CB -0.453 41.717 42.059 0.184 0.000 0.927 35 L HN 0.526 nan 8.230 nan 0.000 0.446 36 T N -3.492 111.076 114.554 0.023 0.000 2.849 36 T HA -0.181 4.171 4.350 0.002 0.000 0.270 36 T C 1.734 176.428 174.700 -0.010 0.000 1.066 36 T CA 1.411 63.502 62.100 -0.014 0.000 1.130 36 T CB -0.459 68.417 68.868 0.014 0.000 0.864 36 T HN 0.416 nan 8.240 nan 0.000 0.481 37 S N -0.067 115.638 115.700 0.008 0.000 2.605 37 S HA 0.268 4.739 4.470 0.002 0.000 0.217 37 S C 0.633 175.244 174.600 0.018 0.000 0.958 37 S CA -0.734 57.472 58.200 0.009 0.000 0.919 37 S CB -0.123 63.084 63.200 0.012 0.000 0.780 37 S HN 0.297 nan 8.310 nan 0.000 0.507 38 K N 2.860 123.275 120.400 0.024 0.000 2.126 38 K HA 0.304 4.625 4.320 0.002 0.000 0.257 38 K C 0.472 177.090 176.600 0.030 0.000 1.007 38 K CA -0.058 56.254 56.287 0.041 0.000 0.928 38 K CB 1.104 33.647 32.500 0.073 0.000 1.013 38 K HN 0.459 nan 8.250 nan 0.000 0.473 39 S N -0.103 115.622 115.700 0.041 0.000 2.576 39 S HA 0.146 4.617 4.470 0.002 0.000 0.276 39 S C 1.326 175.951 174.600 0.041 0.000 1.339 39 S CA -0.021 58.199 58.200 0.034 0.000 1.039 39 S CB 1.226 64.447 63.200 0.035 0.000 0.902 39 S HN 0.578 nan 8.310 nan 0.000 0.516 40 A N 2.063 124.899 122.820 0.026 0.000 1.958 40 A HA -0.205 4.116 4.320 0.002 0.000 0.221 40 A C 1.801 179.413 177.584 0.046 0.000 1.178 40 A CA 2.286 54.339 52.037 0.026 0.000 0.642 40 A CB -1.405 17.600 19.000 0.008 0.000 0.816 40 A HN 1.065 nan 8.150 nan 0.000 0.453 41 D N -0.875 119.551 120.400 0.044 0.000 2.117 41 D HA -0.145 4.496 4.640 0.002 0.000 0.198 41 D C 1.300 177.647 176.300 0.078 0.000 0.982 41 D CA 1.607 55.637 54.000 0.050 0.000 0.828 41 D CB -0.234 40.587 40.800 0.035 0.000 0.967 41 D HN 0.370 nan 8.370 nan 0.000 0.464 42 D N -0.968 119.486 120.400 0.090 0.000 2.234 42 D HA -0.045 4.596 4.640 0.002 0.000 0.205 42 D C 2.109 178.523 176.300 0.190 0.000 0.962 42 D CA 0.369 54.445 54.000 0.126 0.000 0.855 42 D CB 0.219 41.090 40.800 0.118 0.000 0.951 42 D HN 0.128 nan 8.370 nan 0.000 0.500 43 V N 0.676 120.696 119.914 0.177 0.000 2.427 43 V HA -0.201 3.920 4.120 0.002 0.000 0.248 43 V C 2.185 178.491 176.094 0.352 0.000 1.051 43 V CA 1.411 63.869 62.300 0.263 0.000 1.048 43 V CB -0.280 31.630 31.823 0.146 0.000 0.666 43 V HN 0.183 nan 8.190 nan 0.000 0.456 44 K N 0.072 120.604 120.400 0.219 0.000 2.097 44 K HA -0.188 4.133 4.320 0.002 0.000 0.206 44 K C 2.244 178.975 176.600 0.218 0.000 1.049 44 K CA 1.361 57.764 56.287 0.194 0.000 0.933 44 K CB -0.190 32.364 32.500 0.089 0.000 0.717 44 K HN 0.417 nan 8.250 nan 0.000 0.442 45 K N 0.556 121.059 120.400 0.173 0.000 2.057 45 K HA -0.136 4.185 4.320 0.002 0.000 0.207 45 K C 2.172 178.857 176.600 0.142 0.000 1.049 45 K CA 1.376 57.737 56.287 0.123 0.000 0.931 45 K CB -0.167 32.390 32.500 0.095 0.000 0.714 45 K HN 0.125 nan 8.250 nan 0.000 0.440 46 A N 1.012 124.016 122.820 0.306 0.000 1.902 46 A HA -0.194 4.127 4.320 0.002 0.000 0.217 46 A C 2.024 179.757 177.584 0.248 0.000 1.181 46 A CA 1.301 53.639 52.037 0.501 0.000 0.623 46 A CB -0.771 18.671 19.000 0.736 0.000 0.818 46 A HN 0.364 nan 8.150 nan 0.000 0.443 47 F N 1.152 121.082 119.950 -0.032 0.000 2.065 47 F HA -0.187 4.341 4.527 0.001 0.000 0.298 47 F C 2.538 178.193 175.800 -0.243 0.000 1.112 47 F CA 1.588 59.328 58.000 -0.433 0.000 1.212 47 F CB -0.565 38.256 39.000 -0.298 0.000 0.975 47 F HN 0.247 nan 8.300 nan 0.000 0.476 48 A N 0.432 123.206 122.820 -0.078 0.000 1.978 48 A HA -0.170 4.151 4.320 0.002 0.000 0.220 48 A C 2.294 179.728 177.584 -0.250 0.000 1.170 48 A CA 1.988 53.919 52.037 -0.176 0.000 0.636 48 A CB -1.248 17.733 19.000 -0.030 0.000 0.810 48 A HN 0.559 nan 8.150 nan 0.000 0.448 49 I N -0.599 119.831 120.570 -0.233 0.000 2.252 49 I HA -0.228 3.943 4.170 0.002 0.000 0.245 49 I C 2.194 178.162 176.117 -0.249 0.000 1.102 49 I CA 1.254 62.382 61.300 -0.286 0.000 1.385 49 I CB -0.271 37.429 38.000 -0.499 0.000 1.064 49 I HN 0.285 nan 8.210 nan 0.000 0.414 50 I N 0.314 120.744 120.570 -0.234 0.000 2.315 50 I HA -0.228 3.943 4.170 0.002 0.000 0.248 50 I C 1.021 176.977 176.117 -0.269 0.000 1.117 50 I CA 0.865 62.057 61.300 -0.180 0.000 1.404 50 I CB -0.339 37.627 38.000 -0.057 0.000 1.071 50 I HN 0.163 nan 8.210 nan 0.000 0.419 51 D N 1.335 121.455 120.400 -0.466 0.000 2.545 51 D HA -0.022 4.619 4.640 0.002 0.000 0.227 51 D C 1.294 177.449 176.300 -0.241 0.000 1.150 51 D CA 0.282 54.029 54.000 -0.422 0.000 1.046 51 D CB 0.364 40.758 40.800 -0.677 0.000 1.098 51 D HN 0.263 nan 8.370 nan 0.000 0.502 52 Q N 1.113 120.814 119.800 -0.165 0.000 2.096 52 Q HA -0.186 4.155 4.340 0.002 0.000 0.204 52 Q C 0.992 176.935 176.000 -0.095 0.000 0.982 52 Q CA 1.693 57.425 55.803 -0.119 0.000 0.850 52 Q CB 0.070 28.756 28.738 -0.087 0.000 0.901 52 Q HN 0.559 nan 8.270 nan 0.000 0.422 53 D N -0.509 119.843 120.400 -0.079 0.000 2.328 53 D HA -0.054 4.587 4.640 0.002 0.000 0.226 53 D C -0.260 176.010 176.300 -0.049 0.000 1.066 53 D CA 0.088 54.056 54.000 -0.052 0.000 0.861 53 D CB 0.109 40.891 40.800 -0.030 0.000 0.912 53 D HN -0.088 nan 8.370 nan 0.000 0.521 54 K N 0.098 120.453 120.400 -0.075 0.000 3.077 54 K HA -0.191 4.130 4.320 0.002 0.000 0.264 54 K C 1.030 177.620 176.600 -0.017 0.000 1.008 54 K CA 0.921 57.171 56.287 -0.062 0.000 0.740 54 K CB -2.744 29.727 32.500 -0.049 0.000 1.273 54 K HN 0.510 nan 8.250 nan 0.000 0.477 55 S N -1.376 114.330 115.700 0.009 0.000 2.461 55 S HA 0.142 4.613 4.470 0.002 0.000 0.228 55 S C 1.512 176.179 174.600 0.112 0.000 1.005 55 S CA 1.038 59.293 58.200 0.092 0.000 0.942 55 S CB 0.449 63.740 63.200 0.153 0.000 0.776 55 S HN 0.999 nan 8.310 nan 0.000 0.514 56 G N -0.170 108.635 108.800 0.009 0.000 2.179 56 G HA2 -0.127 3.834 3.960 0.002 0.000 0.220 56 G HA3 -0.127 3.834 3.960 0.002 0.000 0.220 56 G C -0.147 174.520 174.900 -0.388 0.000 0.990 56 G CA -0.075 44.934 45.100 -0.152 0.000 0.646 56 G HN 0.505 nan 8.290 nan 0.000 0.517 57 F N -0.370 119.666 119.950 0.144 0.000 2.613 57 F HA 0.682 5.211 4.527 0.004 0.000 0.310 57 F C 0.238 176.009 175.800 -0.048 0.000 1.085 57 F CA -1.220 56.879 58.000 0.165 0.000 0.945 57 F CB 1.486 40.540 39.000 0.090 0.000 1.298 57 F HN -0.079 nan 8.300 nan 0.000 0.455 58 I N 2.225 122.892 120.570 0.161 0.000 2.291 58 I HA 0.253 4.424 4.170 0.002 0.000 0.290 58 I C -0.336 175.810 176.117 0.049 0.000 1.050 58 I CA -0.323 60.961 61.300 -0.026 0.000 1.245 58 I CB 0.657 38.600 38.000 -0.095 0.000 1.405 58 I HN 0.544 nan 8.210 nan 0.000 0.478 59 E N 3.765 123.978 120.200 0.022 0.000 2.342 59 E HA 0.076 4.427 4.350 0.002 0.000 0.257 59 E C 0.973 177.557 176.600 -0.028 0.000 1.150 59 E CA -0.308 56.093 56.400 0.002 0.000 0.926 59 E CB 0.706 30.402 29.700 -0.006 0.000 1.074 59 E HN 0.508 nan 8.360 nan 0.000 0.449 60 E N 0.827 121.007 120.200 -0.033 0.000 2.118 60 E HA -0.269 4.082 4.350 0.002 0.000 0.195 60 E C 1.235 177.817 176.600 -0.030 0.000 0.992 60 E CA 1.624 58.001 56.400 -0.039 0.000 0.804 60 E CB 0.086 29.768 29.700 -0.030 0.000 0.741 60 E HN 0.620 nan 8.360 nan 0.000 0.458 61 D N 0.289 120.676 120.400 -0.022 0.000 2.178 61 D HA -0.218 4.423 4.640 0.002 0.000 0.201 61 D C 1.388 177.680 176.300 -0.013 0.000 0.980 61 D CA 1.283 55.273 54.000 -0.016 0.000 0.842 61 D CB -0.429 40.362 40.800 -0.015 0.000 0.948 61 D HN 0.378 nan 8.370 nan 0.000 0.472 62 E N 0.047 120.235 120.200 -0.019 0.000 2.158 62 E HA 0.046 4.397 4.350 0.002 0.000 0.191 62 E C 2.350 178.959 176.600 0.016 0.000 0.982 62 E CA 0.016 56.408 56.400 -0.014 0.000 0.823 62 E CB 0.046 29.720 29.700 -0.044 0.000 0.766 62 E HN 0.243 nan 8.360 nan 0.000 0.468 63 L N 1.133 122.344 121.223 -0.021 0.000 2.093 63 L HA -0.175 4.166 4.340 0.002 0.000 0.208 63 L C 2.513 179.399 176.870 0.026 0.000 1.085 63 L CA 1.186 56.000 54.840 -0.043 0.000 0.755 63 L CB -0.165 41.772 42.059 -0.204 0.000 0.904 63 L HN 0.070 nan 8.230 nan 0.000 0.435 64 K N -0.181 120.223 120.400 0.007 0.000 2.152 64 K HA -0.193 4.128 4.320 0.002 0.000 0.206 64 K C 1.403 178.018 176.600 0.026 0.000 1.048 64 K CA 1.125 57.417 56.287 0.009 0.000 0.933 64 K CB 0.128 32.627 32.500 -0.001 0.000 0.721 64 K HN 0.130 nan 8.250 nan 0.000 0.447 65 L N 0.930 122.183 121.223 0.050 0.000 2.653 65 L HA 0.121 4.463 4.340 0.002 0.000 0.231 65 L C 1.021 177.960 176.870 0.115 0.000 1.153 65 L CA 0.428 55.300 54.840 0.055 0.000 0.933 65 L CB -0.907 41.169 42.059 0.027 0.000 1.175 65 L HN 0.163 nan 8.230 nan 0.000 0.473 66 F N 0.600 120.548 119.950 -0.004 0.000 2.063 66 F HA -0.343 4.186 4.527 0.003 0.000 0.298 66 F C 2.011 177.915 175.800 0.173 0.000 1.105 66 F CA 1.968 60.021 58.000 0.089 0.000 1.215 66 F CB -0.003 39.053 39.000 0.094 0.000 0.972 66 F HN 0.105 nan 8.300 nan 0.000 0.483 67 L N -0.128 121.107 121.223 0.021 0.000 2.131 67 L HA -0.245 4.096 4.340 0.002 0.000 0.210 67 L C 2.364 179.315 176.870 0.134 0.000 1.092 67 L CA 1.354 56.176 54.840 -0.030 0.000 0.759 67 L CB -0.868 41.153 42.059 -0.064 0.000 0.903 67 L HN 0.316 nan 8.230 nan 0.000 0.435 68 Q N -0.047 119.800 119.800 0.078 0.000 2.437 68 Q HA -0.156 4.185 4.340 0.002 0.000 0.210 68 Q C 1.542 177.572 176.000 0.050 0.000 0.972 68 Q CA 1.070 56.913 55.803 0.066 0.000 0.903 68 Q CB -0.208 28.549 28.738 0.032 0.000 0.967 68 Q HN 0.611 nan 8.270 nan 0.000 0.486 69 N N -0.605 118.108 118.700 0.022 0.000 2.409 69 N HA -0.054 4.687 4.740 0.002 0.000 0.179 69 N C 0.754 176.210 175.510 -0.090 0.000 1.032 69 N CA 0.792 53.782 53.050 -0.100 0.000 0.898 69 N CB 0.131 38.506 38.487 -0.186 0.000 0.971 69 N HN 0.171 nan 8.380 nan 0.000 0.441 70 F N 0.176 120.213 119.950 0.145 0.000 2.317 70 F HA 0.268 4.795 4.527 0.001 0.000 0.290 70 F C 0.853 176.740 175.800 0.145 0.000 1.075 70 F CA 0.306 58.430 58.000 0.206 0.000 1.380 70 F CB 0.403 39.491 39.000 0.147 0.000 1.093 70 F HN -0.235 nan 8.300 nan 0.000 0.524 71 K N -0.230 120.328 120.400 0.264 0.000 2.615 71 K HA 0.519 4.840 4.320 0.002 0.000 0.249 71 K C 0.240 176.904 176.600 0.107 0.000 0.977 71 K CA -0.252 56.130 56.287 0.159 0.000 0.833 71 K CB 1.714 34.310 32.500 0.159 0.000 1.208 71 K HN -0.033 nan 8.250 nan 0.000 0.443 72 A N 2.825 125.685 122.820 0.067 0.000 2.024 72 A HA -0.180 4.141 4.320 0.002 0.000 0.220 72 A C 1.075 178.682 177.584 0.038 0.000 1.164 72 A CA 2.098 54.160 52.037 0.041 0.000 0.643 72 A CB -0.390 18.623 19.000 0.022 0.000 0.806 72 A HN 0.871 nan 8.150 nan 0.000 0.451 73 D N -0.326 120.101 120.400 0.045 0.000 2.328 73 D HA 0.387 5.028 4.640 0.002 0.000 0.221 73 D C 0.678 177.005 176.300 0.044 0.000 1.072 73 D CA 0.404 54.426 54.000 0.038 0.000 0.850 73 D CB -0.709 40.112 40.800 0.034 0.000 0.922 73 D HN 0.395 nan 8.370 nan 0.000 0.516 74 A N 1.272 124.127 122.820 0.058 0.000 2.448 74 A HA 0.300 4.621 4.320 0.002 0.000 0.239 74 A C 0.849 178.456 177.584 0.038 0.000 1.080 74 A CA -0.501 51.572 52.037 0.060 0.000 0.779 74 A CB 0.129 19.180 19.000 0.085 0.000 1.026 74 A HN 0.417 nan 8.150 nan 0.000 0.499 75 R N 0.911 121.430 120.500 0.030 0.000 2.679 75 R HA 0.564 4.905 4.340 0.002 0.000 0.269 75 R C 0.164 176.465 176.300 0.002 0.000 1.076 75 R CA 0.035 56.145 56.100 0.017 0.000 1.160 75 R CB 0.463 30.773 30.300 0.017 0.000 1.054 75 R HN 0.741 nan 8.270 nan 0.000 0.507 76 A N 2.561 125.381 122.820 -0.000 0.000 2.371 76 A HA 0.289 4.610 4.320 0.002 0.000 0.257 76 A C -0.177 177.390 177.584 -0.028 0.000 1.089 76 A CA -0.694 51.337 52.037 -0.009 0.000 0.794 76 A CB 0.328 19.327 19.000 -0.002 0.000 1.029 76 A HN 0.525 nan 8.150 nan 0.000 0.488 77 L N 1.349 122.539 121.223 -0.054 0.000 2.464 77 L HA 0.271 4.612 4.340 0.002 0.000 0.264 77 L C 1.625 178.481 176.870 -0.022 0.000 1.199 77 L CA 0.749 55.542 54.840 -0.078 0.000 0.818 77 L CB 0.505 42.486 42.059 -0.130 0.000 1.102 77 L HN 0.951 nan 8.230 nan 0.000 0.473 78 T N -2.228 112.324 114.554 -0.003 0.000 2.788 78 T HA 0.107 4.458 4.350 0.002 0.000 0.287 78 T C 0.908 175.619 174.700 0.018 0.000 1.007 78 T CA -0.567 61.540 62.100 0.012 0.000 1.005 78 T CB 0.460 69.342 68.868 0.023 0.000 1.012 78 T HN 0.554 nan 8.240 nan 0.000 0.530 79 D N 1.231 121.642 120.400 0.018 0.000 2.149 79 D HA -0.073 4.568 4.640 0.002 0.000 0.198 79 D C 2.225 178.545 176.300 0.034 0.000 0.990 79 D CA 1.632 55.645 54.000 0.021 0.000 0.839 79 D CB -0.689 40.121 40.800 0.016 0.000 0.948 79 D HN 0.829 nan 8.370 nan 0.000 0.460 80 G N 0.860 109.683 108.800 0.038 0.000 2.408 80 G HA2 -0.228 3.733 3.960 0.002 0.000 0.217 80 G HA3 -0.228 3.733 3.960 0.002 0.000 0.217 80 G C 1.553 176.498 174.900 0.075 0.000 1.150 80 G CA 0.301 45.430 45.100 0.049 0.000 0.776 80 G HN 0.270 nan 8.290 nan 0.000 0.542 81 E N -0.114 120.135 120.200 0.081 0.000 2.072 81 E HA -0.081 4.270 4.350 0.002 0.000 0.191 81 E C 2.770 179.473 176.600 0.171 0.000 0.985 81 E CA 1.364 57.843 56.400 0.133 0.000 0.801 81 E CB -0.076 29.686 29.700 0.103 0.000 0.750 81 E HN 0.332 nan 8.360 nan 0.000 0.452 82 T N 1.310 115.926 114.554 0.103 0.000 2.708 82 T HA -0.112 4.239 4.350 0.002 0.000 0.266 82 T C 1.691 176.452 174.700 0.102 0.000 1.037 82 T CA 0.869 63.028 62.100 0.098 0.000 1.146 82 T CB -0.010 68.876 68.868 0.030 0.000 0.865 82 T HN -0.002 nan 8.240 nan 0.000 0.435 83 K N 1.084 121.531 120.400 0.079 0.000 2.057 83 K HA -0.028 4.293 4.320 0.002 0.000 0.207 83 K C 2.541 179.202 176.600 0.101 0.000 1.049 83 K CA 1.267 57.594 56.287 0.066 0.000 0.931 83 K CB -1.054 31.475 32.500 0.048 0.000 0.714 83 K HN 0.325 nan 8.250 nan 0.000 0.440 84 T N 1.787 116.423 114.554 0.135 0.000 2.720 84 T HA -0.139 4.212 4.350 0.002 0.000 0.268 84 T C 1.517 176.366 174.700 0.249 0.000 1.037 84 T CA 1.074 63.273 62.100 0.164 0.000 1.144 84 T CB -0.291 68.671 68.868 0.156 0.000 0.864 84 T HN 0.102 nan 8.240 nan 0.000 0.444 85 F N 1.890 121.887 119.950 0.077 0.000 2.113 85 F HA 0.057 4.584 4.527 0.000 0.000 0.297 85 F C 1.978 177.761 175.800 -0.029 0.000 1.103 85 F CA 0.268 58.286 58.000 0.030 0.000 1.248 85 F CB -1.105 37.925 39.000 0.051 0.000 0.999 85 F HN 0.052 nan 8.300 nan 0.000 0.475 86 L N 1.294 122.555 121.223 0.063 0.000 1.989 86 L HA -0.220 4.122 4.340 0.002 0.000 0.211 86 L C 2.382 179.264 176.870 0.020 0.000 1.071 86 L CA 2.042 56.857 54.840 -0.041 0.000 0.749 86 L CB -1.069 40.973 42.059 -0.029 0.000 0.890 86 L HN 0.027 nan 8.230 nan 0.000 0.431 87 K N -0.538 119.898 120.400 0.059 0.000 2.103 87 K HA -0.160 4.161 4.320 0.002 0.000 0.207 87 K C 2.012 178.654 176.600 0.070 0.000 1.048 87 K CA 1.444 57.767 56.287 0.060 0.000 0.930 87 K CB -0.441 32.098 32.500 0.066 0.000 0.716 87 K HN 0.523 nan 8.250 nan 0.000 0.444 88 A N 0.852 123.731 122.820 0.098 0.000 1.972 88 A HA -0.076 4.245 4.320 0.002 0.000 0.219 88 A C 2.306 179.924 177.584 0.057 0.000 1.169 88 A CA 1.941 54.036 52.037 0.097 0.000 0.635 88 A CB -0.629 18.456 19.000 0.142 0.000 0.810 88 A HN 0.437 nan 8.150 nan 0.000 0.446 89 G N -1.207 107.614 108.800 0.035 0.000 2.656 89 G HA2 0.084 4.045 3.960 0.002 0.000 0.211 89 G HA3 0.084 4.045 3.960 0.002 0.000 0.211 89 G C 0.293 175.224 174.900 0.052 0.000 1.137 89 G CA 0.729 45.852 45.100 0.038 0.000 0.802 89 G HN 0.440 nan 8.290 nan 0.000 0.527 90 D N 0.649 121.074 120.400 0.041 0.000 2.517 90 D HA 0.352 4.993 4.640 0.002 0.000 0.220 90 D C 1.536 177.862 176.300 0.043 0.000 1.158 90 D CA -0.136 53.893 54.000 0.048 0.000 0.992 90 D CB 0.502 41.322 40.800 0.032 0.000 1.058 90 D HN -0.027 nan 8.370 nan 0.000 0.516 91 S N 2.096 117.825 115.700 0.048 0.000 2.368 91 S HA -0.182 4.289 4.470 0.002 0.000 0.225 91 S C 1.272 175.893 174.600 0.036 0.000 1.030 91 S CA 1.422 59.646 58.200 0.040 0.000 0.999 91 S CB -0.065 63.159 63.200 0.040 0.000 0.844 91 S HN 0.734 nan 8.310 nan 0.000 0.459 92 D N -0.282 120.144 120.400 0.042 0.000 2.339 92 D HA 0.219 4.860 4.640 0.002 0.000 0.217 92 D C 1.179 177.492 176.300 0.022 0.000 1.050 92 D CA 0.732 54.752 54.000 0.034 0.000 0.856 92 D CB -0.636 40.191 40.800 0.045 0.000 0.922 92 D HN 0.353 nan 8.370 nan 0.000 0.518 93 G N 1.788 110.600 108.800 0.020 0.000 2.153 93 G HA2 -0.322 3.639 3.960 0.002 0.000 0.252 93 G HA3 -0.322 3.639 3.960 0.002 0.000 0.252 93 G C 0.557 175.451 174.900 -0.009 0.000 0.994 93 G CA 0.553 45.657 45.100 0.007 0.000 0.698 93 G HN 0.554 nan 8.290 nan 0.000 0.521 94 D N -0.136 120.253 120.400 -0.018 0.000 2.363 94 D HA 0.326 4.967 4.640 0.002 0.000 0.226 94 D C 1.798 178.055 176.300 -0.072 0.000 1.020 94 D CA 0.608 54.572 54.000 -0.059 0.000 0.892 94 D CB -0.710 40.030 40.800 -0.099 0.000 0.900 94 D HN 1.608 nan 8.370 nan 0.000 0.531 95 G N 0.606 109.382 108.800 -0.040 0.000 2.143 95 G HA2 -0.291 3.670 3.960 0.002 0.000 0.248 95 G HA3 -0.291 3.670 3.960 0.002 0.000 0.248 95 G C 0.087 174.963 174.900 -0.040 0.000 0.991 95 G CA 0.541 45.618 45.100 -0.038 0.000 0.689 95 G HN 0.775 nan 8.290 nan 0.000 0.522 96 K N -1.150 119.236 120.400 -0.024 0.000 2.522 96 K HA 0.818 5.140 4.320 0.002 0.000 0.275 96 K C -1.076 175.607 176.600 0.139 0.000 1.006 96 K CA -1.378 54.926 56.287 0.028 0.000 0.890 96 K CB 1.753 34.233 32.500 -0.033 0.000 1.475 96 K HN 0.135 nan 8.250 nan 0.000 0.441 97 I N 1.394 122.103 120.570 0.231 0.000 2.389 97 I HA 0.324 4.495 4.170 0.002 0.000 0.288 97 I C 0.283 176.677 176.117 0.460 0.000 0.999 97 I CA -0.683 60.792 61.300 0.292 0.000 1.129 97 I CB 1.927 40.060 38.000 0.221 0.000 1.288 97 I HN 0.871 nan 8.210 nan 0.000 0.444 98 G N 3.509 112.521 108.800 0.353 0.000 2.547 98 G HA2 0.320 4.281 3.960 0.002 0.000 0.291 98 G HA3 0.320 4.281 3.960 0.002 0.000 0.291 98 G C 0.797 175.530 174.900 -0.280 0.000 1.211 98 G CA -0.443 44.693 45.100 0.060 0.000 0.950 98 G HN 0.436 nan 8.290 nan 0.000 0.504 99 V N -0.222 119.183 119.914 -0.849 0.000 2.407 99 V HA -0.115 4.006 4.120 0.002 0.000 0.248 99 V C 2.187 178.036 176.094 -0.408 0.000 1.055 99 V CA 2.610 64.188 62.300 -1.203 0.000 1.049 99 V CB -0.418 30.701 31.823 -1.173 0.000 0.662 99 V HN 0.664 nan 8.190 nan 0.000 0.455 100 D N -0.388 119.873 120.400 -0.232 0.000 2.144 100 D HA -0.138 4.503 4.640 0.002 0.000 0.200 100 D C 2.162 178.441 176.300 -0.035 0.000 0.978 100 D CA 1.397 55.336 54.000 -0.101 0.000 0.833 100 D CB -0.063 40.693 40.800 -0.073 0.000 0.961 100 D HN 0.623 nan 8.370 nan 0.000 0.470 101 E N -0.162 120.038 120.200 -0.000 0.000 2.072 101 E HA -0.137 4.215 4.350 0.002 0.000 0.191 101 E C 1.884 178.544 176.600 0.099 0.000 0.985 101 E CA 0.404 56.840 56.400 0.060 0.000 0.801 101 E CB -0.185 29.576 29.700 0.102 0.000 0.750 101 E HN 0.240 nan 8.360 nan 0.000 0.452 102 F N 1.553 121.492 119.950 -0.018 0.000 2.134 102 F HA -0.234 4.294 4.527 0.001 0.000 0.299 102 F C 2.269 178.072 175.800 0.005 0.000 1.097 102 F CA 1.636 59.676 58.000 0.067 0.000 1.264 102 F CB -0.201 38.930 39.000 0.218 0.000 1.001 102 F HN -0.076 nan 8.300 nan 0.000 0.479 103 T N 0.448 115.000 114.554 -0.003 0.000 2.720 103 T HA -0.215 4.136 4.350 0.002 0.000 0.268 103 T C 2.154 176.764 174.700 -0.149 0.000 1.037 103 T CA 1.413 63.449 62.100 -0.106 0.000 1.144 103 T CB -0.815 68.028 68.868 -0.042 0.000 0.864 103 T HN 0.386 nan 8.240 nan 0.000 0.444 104 A N 0.930 123.699 122.820 -0.085 0.000 1.969 104 A HA 0.066 4.387 4.320 0.002 0.000 0.218 104 A C 2.205 179.748 177.584 -0.068 0.000 1.169 104 A CA 0.889 52.891 52.037 -0.058 0.000 0.635 104 A CB -0.679 18.310 19.000 -0.018 0.000 0.810 104 A HN 0.359 nan 8.150 nan 0.000 0.445 105 L N -0.208 120.957 121.223 -0.097 0.000 2.046 105 L HA -0.095 4.246 4.340 0.002 0.000 0.208 105 L C 2.449 179.246 176.870 -0.120 0.000 1.077 105 L CA 1.677 56.491 54.840 -0.044 0.000 0.747 105 L CB -0.474 41.579 42.059 -0.009 0.000 0.896 105 L HN 0.185 nan 8.230 nan 0.000 0.432 106 V N -0.730 118.901 119.914 -0.472 0.000 2.323 106 V HA -0.187 3.934 4.120 0.002 0.000 0.244 106 V C 2.541 178.475 176.094 -0.267 0.000 1.041 106 V CA 1.443 63.347 62.300 -0.661 0.000 1.025 106 V CB -0.573 30.702 31.823 -0.912 0.000 0.656 106 V HN 0.349 nan 8.190 nan 0.000 0.451 107 K N 0.176 120.470 120.400 -0.177 0.000 2.166 107 K HA 0.280 4.601 4.320 0.002 0.000 0.201 107 K C 1.070 177.646 176.600 -0.040 0.000 1.052 107 K CA 0.920 57.153 56.287 -0.090 0.000 0.969 107 K CB -0.295 32.160 32.500 -0.076 0.000 0.761 107 K HN 0.457 nan 8.250 nan 0.000 0.459 108 A N 0.000 122.805 122.820 -0.025 0.000 2.254 108 A HA 0.000 4.321 4.320 0.002 0.000 0.244 108 A CA 0.000 52.038 52.037 0.001 0.000 0.836 108 A CB 0.000 19.004 19.000 0.006 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486