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 5cpv_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 0.000 177.342 177.584 -0.404 0.000 1.274 1 A CA 0.000 51.878 52.037 -0.265 0.000 0.836 1 A CB 0.000 18.759 19.000 -0.402 0.000 0.831 2 F N -0.632 119.250 119.950 -0.112 0.000 2.637 2 F HA 0.412 4.940 4.527 0.001 0.000 0.284 2 F C 2.474 178.286 175.800 0.019 0.000 1.105 2 F CA 0.800 58.772 58.000 -0.047 0.000 1.356 2 F CB -0.164 38.827 39.000 -0.014 0.000 1.096 2 F HN 0.163 nan 8.300 nan 0.000 0.616 3 A N 0.978 123.960 122.820 0.270 0.000 2.040 3 A HA -0.370 3.951 4.320 0.002 0.000 0.232 3 A C 2.353 180.021 177.584 0.140 0.000 1.545 3 A CA 2.436 54.583 52.037 0.183 0.000 0.720 3 A CB -1.784 17.291 19.000 0.125 0.000 0.833 3 A HN 0.484 nan 8.150 nan 0.000 0.533 4 G N -2.823 106.042 108.800 0.109 0.000 2.777 4 G HA2 0.283 4.244 3.960 0.002 0.000 0.211 4 G HA3 0.283 4.244 3.960 0.002 0.000 0.211 4 G C 0.702 175.659 174.900 0.096 0.000 1.149 4 G CA 0.996 46.143 45.100 0.079 0.000 0.785 4 G HN 0.602 nan 8.290 nan 0.000 0.536 5 V N 0.595 120.602 119.914 0.155 0.000 2.991 5 V HA 0.494 4.615 4.120 0.002 0.000 0.355 5 V C -0.403 175.820 176.094 0.216 0.000 1.384 5 V CA 0.048 62.447 62.300 0.165 0.000 1.171 5 V CB 0.004 31.912 31.823 0.143 0.000 1.190 5 V HN 0.144 nan 8.190 nan 0.000 0.540 6 L N 1.361 122.702 121.223 0.198 0.000 2.582 6 L HA 0.499 4.840 4.340 0.002 0.000 0.257 6 L C -0.826 176.113 176.870 0.116 0.000 0.974 6 L CA -0.666 54.267 54.840 0.155 0.000 0.851 6 L CB 2.687 44.848 42.059 0.170 0.000 1.424 6 L HN 0.288 nan 8.230 nan 0.000 0.412 7 N N 0.434 119.177 118.700 0.072 0.000 2.479 7 N HA 0.112 4.853 4.740 0.002 0.000 0.285 7 N C -0.211 175.330 175.510 0.051 0.000 1.075 7 N CA -0.576 52.509 53.050 0.057 0.000 0.967 7 N CB 1.922 40.433 38.487 0.040 0.000 1.137 7 N HN 0.621 nan 8.380 nan 0.000 0.472 8 D N 1.798 122.233 120.400 0.058 0.000 2.170 8 D HA -0.260 4.381 4.640 0.002 0.000 0.193 8 D C 1.616 177.937 176.300 0.036 0.000 1.004 8 D CA 1.918 55.953 54.000 0.058 0.000 0.860 8 D CB -0.085 40.746 40.800 0.052 0.000 0.931 8 D HN 0.778 nan 8.370 nan 0.000 0.448 9 A N 1.450 124.282 122.820 0.020 0.000 1.898 9 A HA -0.184 4.137 4.320 0.002 0.000 0.216 9 A C 1.884 179.457 177.584 -0.019 0.000 1.181 9 A CA 1.582 53.621 52.037 0.003 0.000 0.620 9 A CB -0.209 18.791 19.000 -0.000 0.000 0.819 9 A HN 0.029 nan 8.150 nan 0.000 0.442 10 D N 0.234 120.616 120.400 -0.029 0.000 2.097 10 D HA -0.114 4.527 4.640 0.002 0.000 0.197 10 D C 1.925 178.151 176.300 -0.124 0.000 0.984 10 D CA 1.238 55.192 54.000 -0.076 0.000 0.826 10 D CB -0.410 40.352 40.800 -0.064 0.000 0.973 10 D HN 0.523 nan 8.370 nan 0.000 0.460 11 I N 1.377 121.909 120.570 -0.064 0.000 2.127 11 I HA -0.288 3.883 4.170 0.002 0.000 0.241 11 I C 2.562 178.666 176.117 -0.022 0.000 1.075 11 I CA 1.210 62.484 61.300 -0.043 0.000 1.334 11 I CB -0.393 37.673 38.000 0.109 0.000 1.040 11 I HN -0.075 nan 8.210 nan 0.000 0.405 12 A N 0.889 123.714 122.820 0.008 0.000 1.883 12 A HA -0.219 4.103 4.320 0.002 0.000 0.217 12 A C 2.550 180.132 177.584 -0.002 0.000 1.186 12 A CA 2.232 54.281 52.037 0.020 0.000 0.624 12 A CB -0.937 18.074 19.000 0.018 0.000 0.822 12 A HN 0.469 nan 8.150 nan 0.000 0.444 13 A N -0.390 122.408 122.820 -0.037 0.000 1.898 13 A HA 0.205 4.526 4.320 0.002 0.000 0.216 13 A C 2.513 180.052 177.584 -0.076 0.000 1.181 13 A CA 2.032 54.039 52.037 -0.051 0.000 0.620 13 A CB -1.011 17.949 19.000 -0.066 0.000 0.819 13 A HN 1.084 nan 8.150 nan 0.000 0.442 14 A N -0.619 122.106 122.820 -0.158 0.000 1.902 14 A HA -0.017 4.304 4.320 0.002 0.000 0.217 14 A C 1.995 179.602 177.584 0.037 0.000 1.181 14 A CA 1.694 53.581 52.037 -0.249 0.000 0.623 14 A CB -0.496 18.018 19.000 -0.811 0.000 0.818 14 A HN 0.380 nan 8.150 nan 0.000 0.443 15 L N 0.183 121.477 121.223 0.120 0.000 2.056 15 L HA -0.136 4.205 4.340 0.002 0.000 0.207 15 L C 2.547 179.485 176.870 0.113 0.000 1.078 15 L CA 2.132 57.085 54.840 0.188 0.000 0.749 15 L CB -1.072 41.082 42.059 0.159 0.000 0.901 15 L HN 0.635 nan 8.230 nan 0.000 0.433 16 E N 0.137 120.374 120.200 0.062 0.000 2.106 16 E HA -0.197 4.154 4.350 0.002 0.000 0.192 16 E C 2.020 178.642 176.600 0.037 0.000 0.984 16 E CA 1.280 57.705 56.400 0.042 0.000 0.806 16 E CB 0.159 29.872 29.700 0.022 0.000 0.750 16 E HN 0.370 nan 8.360 nan 0.000 0.458 17 A N 0.817 123.655 122.820 0.030 0.000 1.972 17 A HA -0.170 4.151 4.320 0.002 0.000 0.219 17 A C 2.302 179.909 177.584 0.038 0.000 1.169 17 A CA 1.448 53.495 52.037 0.016 0.000 0.635 17 A CB -0.739 18.253 19.000 -0.015 0.000 0.810 17 A HN 0.560 nan 8.150 nan 0.000 0.446 18 C N -2.322 117.032 119.300 0.090 0.000 2.638 18 C HA 0.517 4.978 4.460 0.002 0.000 0.282 18 C C 1.430 176.481 174.990 0.102 0.000 1.473 18 C CA -0.780 58.306 59.018 0.113 0.000 1.781 18 C CB -0.642 27.227 27.740 0.215 0.000 2.780 18 C HN 0.327 nan 8.230 nan 0.000 0.531 19 K N 1.851 122.293 120.400 0.071 0.000 2.148 19 K HA 0.094 4.415 4.320 0.002 0.000 0.204 19 K C 1.254 177.882 176.600 0.047 0.000 1.050 19 K CA 1.081 57.403 56.287 0.058 0.000 0.942 19 K CB -0.300 32.227 32.500 0.044 0.000 0.724 19 K HN 0.700 nan 8.250 nan 0.000 0.446 20 A N 1.531 124.376 122.820 0.041 0.000 2.425 20 A HA 0.425 4.746 4.320 0.002 0.000 0.249 20 A C 0.026 177.633 177.584 0.038 0.000 1.084 20 A CA -0.030 52.026 52.037 0.032 0.000 0.781 20 A CB 0.186 19.200 19.000 0.023 0.000 1.019 20 A HN 0.290 nan 8.150 nan 0.000 0.490 21 A N 2.706 125.544 122.820 0.031 0.000 2.580 21 A HA 0.320 4.641 4.320 0.002 0.000 0.244 21 A C 0.570 178.175 177.584 0.035 0.000 1.045 21 A CA 0.851 52.907 52.037 0.031 0.000 0.761 21 A CB -0.353 18.660 19.000 0.023 0.000 0.962 21 A HN 1.104 nan 8.150 nan 0.000 0.512 22 D N 1.087 121.515 120.400 0.046 0.000 2.945 22 D HA -0.190 4.451 4.640 0.002 0.000 0.225 22 D C 0.989 177.319 176.300 0.050 0.000 1.158 22 D CA 1.539 55.571 54.000 0.052 0.000 0.805 22 D CB -1.550 39.271 40.800 0.035 0.000 1.098 22 D HN 0.970 nan 8.370 nan 0.000 0.426 23 S N -1.123 114.614 115.700 0.062 0.000 2.524 23 S HA 0.102 4.573 4.470 0.002 0.000 0.215 23 S C 0.504 175.124 174.600 0.033 0.000 0.986 23 S CA -0.615 57.606 58.200 0.035 0.000 0.911 23 S CB 0.146 63.363 63.200 0.029 0.000 0.805 23 S HN 0.273 nan 8.310 nan 0.000 0.501 24 F N 3.843 123.752 119.950 -0.070 0.000 2.572 24 F HA 0.360 4.887 4.527 0.001 0.000 0.370 24 F C 0.296 175.995 175.800 -0.169 0.000 1.103 24 F CA 0.132 58.057 58.000 -0.125 0.000 1.286 24 F CB 0.425 39.330 39.000 -0.159 0.000 1.105 24 F HN 0.184 nan 8.300 nan 0.000 0.583 25 N N 5.019 123.076 118.700 -1.072 0.000 2.480 25 N HA 0.043 4.784 4.740 0.002 0.000 0.289 25 N C 0.721 175.344 175.510 -1.478 0.000 1.073 25 N CA -0.516 51.952 53.050 -0.970 0.000 0.885 25 N CB 0.631 38.798 38.487 -0.533 0.000 1.421 25 N HN 0.875 nan 8.380 nan 0.000 0.503 26 H N 3.059 121.286 119.070 -1.405 0.000 2.423 26 H HA -0.088 4.469 4.556 0.001 0.000 0.297 26 H C 1.177 176.031 175.328 -0.791 0.000 1.075 26 H CA 1.113 56.320 56.048 -1.401 0.000 1.342 26 H CB 0.362 29.249 29.762 -1.457 0.000 1.395 26 H HN 0.442 nan 8.280 nan 0.000 0.530 27 K N 1.680 121.458 120.400 -1.036 0.000 2.057 27 K HA 0.010 4.331 4.320 0.002 0.000 0.206 27 K C 2.527 178.961 176.600 -0.277 0.000 1.050 27 K CA 1.461 57.499 56.287 -0.416 0.000 0.935 27 K CB -0.399 31.869 32.500 -0.388 0.000 0.715 27 K HN 0.266 nan 8.250 nan 0.000 0.439 28 A N 0.199 122.795 122.820 -0.372 0.000 1.877 28 A HA -0.126 4.195 4.320 0.002 0.000 0.216 28 A C 2.171 179.614 177.584 -0.234 0.000 1.186 28 A CA 1.555 53.431 52.037 -0.268 0.000 0.620 28 A CB -0.974 17.861 19.000 -0.276 0.000 0.822 28 A HN 0.483 nan 8.150 nan 0.000 0.443 29 F N -0.405 119.256 119.950 -0.482 0.000 2.075 29 F HA -0.155 4.374 4.527 0.003 0.000 0.297 29 F C 2.068 177.753 175.800 -0.190 0.000 1.113 29 F CA 1.925 59.704 58.000 -0.368 0.000 1.218 29 F CB -0.404 38.315 39.000 -0.469 0.000 0.984 29 F HN 0.257 nan 8.300 nan 0.000 0.472 30 F N 0.079 120.078 119.950 0.081 0.000 2.126 30 F HA -0.252 4.276 4.527 0.002 0.000 0.299 30 F C 2.559 178.310 175.800 -0.082 0.000 1.096 30 F CA 0.683 58.718 58.000 0.057 0.000 1.255 30 F CB -0.948 38.116 39.000 0.105 0.000 0.997 30 F HN 0.102 nan 8.300 nan 0.000 0.479 31 A N 0.141 123.002 122.820 0.069 0.000 1.858 31 A HA -0.247 4.074 4.320 0.002 0.000 0.216 31 A C 2.036 179.569 177.584 -0.084 0.000 1.190 31 A CA 1.998 54.027 52.037 -0.014 0.000 0.617 31 A CB -0.662 18.310 19.000 -0.047 0.000 0.827 31 A HN 0.240 nan 8.150 nan 0.000 0.443 32 K N -0.500 119.798 120.400 -0.170 0.000 2.057 32 K HA -0.032 4.289 4.320 0.002 0.000 0.207 32 K C 1.634 178.084 176.600 -0.251 0.000 1.049 32 K CA 1.582 57.741 56.287 -0.213 0.000 0.931 32 K CB -0.641 31.704 32.500 -0.259 0.000 0.714 32 K HN 0.143 nan 8.250 nan 0.000 0.440 33 V N -0.425 119.260 119.914 -0.383 0.000 2.970 33 V HA 0.052 4.173 4.120 0.002 0.000 0.260 33 V C 1.018 177.041 176.094 -0.117 0.000 1.100 33 V CA 1.502 63.595 62.300 -0.345 0.000 1.122 33 V CB -0.353 31.084 31.823 -0.643 0.000 0.721 33 V HN 0.703 nan 8.190 nan 0.000 0.483 34 G N -0.758 108.004 108.800 -0.063 0.000 2.132 34 G HA2 -0.247 3.714 3.960 0.002 0.000 0.234 34 G HA3 -0.247 3.714 3.960 0.002 0.000 0.234 34 G C 0.660 175.588 174.900 0.047 0.000 0.989 34 G CA 0.465 45.565 45.100 -0.001 0.000 0.676 34 G HN 0.454 nan 8.290 nan 0.000 0.522 35 L N 0.779 122.055 121.223 0.088 0.000 2.179 35 L HA -0.009 4.332 4.340 0.002 0.000 0.208 35 L C 3.205 180.091 176.870 0.027 0.000 1.096 35 L CA 2.086 56.982 54.840 0.093 0.000 0.779 35 L CB -0.521 41.630 42.059 0.153 0.000 0.922 35 L HN 0.556 nan 8.230 nan 0.000 0.443 36 T N -3.567 111.000 114.554 0.022 0.000 2.849 36 T HA -0.164 4.187 4.350 0.002 0.000 0.270 36 T C 1.721 176.418 174.700 -0.004 0.000 1.066 36 T CA 1.395 63.491 62.100 -0.007 0.000 1.130 36 T CB -0.389 68.491 68.868 0.020 0.000 0.864 36 T HN 0.422 nan 8.240 nan 0.000 0.481 37 S N -0.331 115.375 115.700 0.010 0.000 2.556 37 S HA 0.284 4.755 4.470 0.002 0.000 0.216 37 S C 0.655 175.267 174.600 0.020 0.000 0.970 37 S CA -0.726 57.481 58.200 0.011 0.000 0.912 37 S CB -0.072 63.136 63.200 0.013 0.000 0.790 37 S HN 0.244 nan 8.310 nan 0.000 0.504 38 K N 3.232 123.649 120.400 0.029 0.000 2.202 38 K HA 0.279 4.600 4.320 0.002 0.000 0.264 38 K C 0.625 177.247 176.600 0.038 0.000 1.010 38 K CA 0.065 56.380 56.287 0.047 0.000 0.940 38 K CB 1.094 33.642 32.500 0.080 0.000 0.983 38 K HN 0.498 nan 8.250 nan 0.000 0.475 39 S N 0.074 115.801 115.700 0.045 0.000 2.584 39 S HA 0.144 4.615 4.470 0.002 0.000 0.270 39 S C 1.353 175.981 174.600 0.047 0.000 1.346 39 S CA -0.005 58.218 58.200 0.038 0.000 1.018 39 S CB 1.112 64.334 63.200 0.037 0.000 0.899 39 S HN 0.561 nan 8.310 nan 0.000 0.542 40 A N 1.065 123.906 122.820 0.034 0.000 2.032 40 A HA -0.178 4.143 4.320 0.002 0.000 0.221 40 A C 1.940 179.556 177.584 0.052 0.000 1.165 40 A CA 1.860 53.919 52.037 0.036 0.000 0.645 40 A CB -1.005 18.006 19.000 0.017 0.000 0.807 40 A HN 1.001 nan 8.150 nan 0.000 0.453 41 D N -0.469 119.960 120.400 0.049 0.000 2.123 41 D HA -0.142 4.499 4.640 0.002 0.000 0.200 41 D C 1.056 177.402 176.300 0.077 0.000 0.976 41 D CA 1.358 55.389 54.000 0.052 0.000 0.831 41 D CB -0.141 40.681 40.800 0.037 0.000 0.974 41 D HN 0.372 nan 8.370 nan 0.000 0.469 42 D N 0.029 120.484 120.400 0.091 0.000 2.149 42 D HA -0.085 4.556 4.640 0.002 0.000 0.201 42 D C 2.301 178.713 176.300 0.187 0.000 0.972 42 D CA 0.346 54.422 54.000 0.126 0.000 0.835 42 D CB 0.142 41.016 40.800 0.122 0.000 0.966 42 D HN 0.131 nan 8.370 nan 0.000 0.476 43 V N 1.390 121.411 119.914 0.178 0.000 2.343 43 V HA -0.227 3.894 4.120 0.002 0.000 0.247 43 V C 2.350 178.644 176.094 0.333 0.000 1.051 43 V CA 1.470 63.932 62.300 0.271 0.000 1.036 43 V CB -0.339 31.588 31.823 0.174 0.000 0.654 43 V HN 0.154 nan 8.190 nan 0.000 0.451 44 K N -0.070 120.454 120.400 0.205 0.000 2.097 44 K HA -0.169 4.152 4.320 0.002 0.000 0.206 44 K C 2.261 178.975 176.600 0.189 0.000 1.049 44 K CA 1.245 57.637 56.287 0.175 0.000 0.933 44 K CB -0.192 32.355 32.500 0.078 0.000 0.717 44 K HN 0.433 nan 8.250 nan 0.000 0.442 45 K N 0.452 120.942 120.400 0.149 0.000 2.057 45 K HA -0.122 4.199 4.320 0.002 0.000 0.207 45 K C 2.262 178.924 176.600 0.103 0.000 1.049 45 K CA 1.276 57.619 56.287 0.094 0.000 0.931 45 K CB -0.175 32.365 32.500 0.068 0.000 0.714 45 K HN 0.115 nan 8.250 nan 0.000 0.440 46 A N 1.356 124.336 122.820 0.266 0.000 1.908 46 A HA -0.199 4.122 4.320 0.002 0.000 0.218 46 A C 2.003 179.697 177.584 0.183 0.000 1.181 46 A CA 1.292 53.589 52.037 0.433 0.000 0.627 46 A CB -0.752 18.676 19.000 0.714 0.000 0.818 46 A HN 0.354 nan 8.150 nan 0.000 0.445 47 F N 1.196 121.075 119.950 -0.118 0.000 2.065 47 F HA -0.181 4.346 4.527 0.001 0.000 0.298 47 F C 2.513 178.139 175.800 -0.291 0.000 1.112 47 F CA 1.481 59.159 58.000 -0.537 0.000 1.212 47 F CB -0.611 38.145 39.000 -0.408 0.000 0.975 47 F HN 0.244 nan 8.300 nan 0.000 0.476 48 A N 0.424 123.159 122.820 -0.142 0.000 1.978 48 A HA -0.154 4.167 4.320 0.002 0.000 0.220 48 A C 2.324 179.735 177.584 -0.289 0.000 1.170 48 A CA 1.916 53.816 52.037 -0.228 0.000 0.636 48 A CB -1.221 17.739 19.000 -0.065 0.000 0.810 48 A HN 0.552 nan 8.150 nan 0.000 0.448 49 I N -0.590 119.819 120.570 -0.267 0.000 2.202 49 I HA -0.231 3.940 4.170 0.002 0.000 0.242 49 I C 2.172 178.132 176.117 -0.262 0.000 1.091 49 I CA 1.306 62.425 61.300 -0.302 0.000 1.368 49 I CB -0.256 37.450 38.000 -0.489 0.000 1.058 49 I HN 0.284 nan 8.210 nan 0.000 0.410 50 I N 0.220 120.640 120.570 -0.251 0.000 2.394 50 I HA -0.217 3.954 4.170 0.002 0.000 0.251 50 I C 0.975 176.924 176.117 -0.280 0.000 1.136 50 I CA 0.792 61.979 61.300 -0.189 0.000 1.425 50 I CB -0.336 37.639 38.000 -0.042 0.000 1.079 50 I HN 0.148 nan 8.210 nan 0.000 0.425 51 D N 1.393 121.498 120.400 -0.491 0.000 2.541 51 D HA -0.026 4.615 4.640 0.002 0.000 0.231 51 D C 1.286 177.432 176.300 -0.257 0.000 1.163 51 D CA 0.302 54.036 54.000 -0.442 0.000 1.077 51 D CB 0.353 40.727 40.800 -0.709 0.000 1.110 51 D HN 0.274 nan 8.370 nan 0.000 0.499 52 Q N 1.118 120.813 119.800 -0.175 0.000 2.135 52 Q HA -0.166 4.175 4.340 0.002 0.000 0.204 52 Q C 1.022 176.961 176.000 -0.101 0.000 0.981 52 Q CA 1.556 57.283 55.803 -0.126 0.000 0.856 52 Q CB 0.116 28.800 28.738 -0.091 0.000 0.902 52 Q HN 0.548 nan 8.270 nan 0.000 0.425 53 D N -0.672 119.678 120.400 -0.084 0.000 2.339 53 D HA -0.049 4.592 4.640 0.002 0.000 0.217 53 D C -0.196 176.071 176.300 -0.056 0.000 1.050 53 D CA 0.092 54.058 54.000 -0.056 0.000 0.856 53 D CB 0.202 40.983 40.800 -0.032 0.000 0.922 53 D HN -0.133 nan 8.370 nan 0.000 0.518 54 K N 0.179 120.528 120.400 -0.086 0.000 3.096 54 K HA -0.166 4.155 4.320 0.002 0.000 0.266 54 K C 1.000 177.580 176.600 -0.035 0.000 1.043 54 K CA 0.902 57.142 56.287 -0.079 0.000 0.758 54 K CB -2.739 29.724 32.500 -0.063 0.000 1.260 54 K HN 0.491 nan 8.250 nan 0.000 0.481 55 S N -1.493 114.201 115.700 -0.011 0.000 2.496 55 S HA 0.170 4.641 4.470 0.002 0.000 0.224 55 S C 1.496 176.132 174.600 0.060 0.000 0.996 55 S CA 1.097 59.338 58.200 0.069 0.000 0.927 55 S CB 0.515 63.795 63.200 0.134 0.000 0.774 55 S HN 1.029 nan 8.310 nan 0.000 0.524 56 G N -0.089 108.682 108.800 -0.048 0.000 2.176 56 G HA2 -0.165 3.796 3.960 0.002 0.000 0.232 56 G HA3 -0.165 3.796 3.960 0.002 0.000 0.232 56 G C -0.142 174.474 174.900 -0.474 0.000 0.986 56 G CA 0.077 45.051 45.100 -0.210 0.000 0.643 56 G HN 0.513 nan 8.290 nan 0.000 0.522 57 F N -0.223 119.815 119.950 0.146 0.000 2.599 57 F HA 0.694 5.224 4.527 0.004 0.000 0.311 57 F C 0.341 176.130 175.800 -0.019 0.000 1.076 57 F CA -1.243 56.860 58.000 0.171 0.000 0.937 57 F CB 1.506 40.560 39.000 0.091 0.000 1.282 57 F HN -0.070 nan 8.300 nan 0.000 0.460 58 I N 2.283 122.968 120.570 0.192 0.000 2.301 58 I HA 0.251 4.422 4.170 0.002 0.000 0.292 58 I C -0.335 175.828 176.117 0.077 0.000 1.046 58 I CA -0.373 60.933 61.300 0.009 0.000 1.282 58 I CB 0.827 38.807 38.000 -0.034 0.000 1.409 58 I HN 0.556 nan 8.210 nan 0.000 0.484 59 E N 3.899 124.125 120.200 0.042 0.000 2.312 59 E HA 0.100 4.451 4.350 0.002 0.000 0.259 59 E C 0.892 177.485 176.600 -0.011 0.000 1.122 59 E CA -0.382 56.031 56.400 0.020 0.000 0.922 59 E CB 0.716 30.423 29.700 0.010 0.000 1.109 59 E HN 0.495 nan 8.360 nan 0.000 0.442 60 E N 0.880 121.069 120.200 -0.019 0.000 2.118 60 E HA -0.271 4.080 4.350 0.002 0.000 0.195 60 E C 1.285 177.874 176.600 -0.018 0.000 0.992 60 E CA 1.573 57.957 56.400 -0.027 0.000 0.804 60 E CB 0.090 29.777 29.700 -0.021 0.000 0.741 60 E HN 0.633 nan 8.360 nan 0.000 0.458 61 D N 0.346 120.738 120.400 -0.013 0.000 2.117 61 D HA -0.234 4.407 4.640 0.002 0.000 0.197 61 D C 1.476 177.774 176.300 -0.004 0.000 0.987 61 D CA 1.305 55.300 54.000 -0.008 0.000 0.829 61 D CB -0.476 40.319 40.800 -0.009 0.000 0.961 61 D HN 0.326 nan 8.370 nan 0.000 0.460 62 E N 0.118 120.313 120.200 -0.008 0.000 2.106 62 E HA -0.010 4.341 4.350 0.002 0.000 0.192 62 E C 2.354 178.972 176.600 0.031 0.000 0.984 62 E CA 0.134 56.532 56.400 -0.003 0.000 0.806 62 E CB 0.009 29.690 29.700 -0.031 0.000 0.750 62 E HN 0.261 nan 8.360 nan 0.000 0.458 63 L N 1.049 122.274 121.223 0.003 0.000 2.156 63 L HA -0.152 4.189 4.340 0.002 0.000 0.208 63 L C 2.480 179.380 176.870 0.051 0.000 1.095 63 L CA 1.156 55.994 54.840 -0.004 0.000 0.770 63 L CB -0.194 41.774 42.059 -0.150 0.000 0.914 63 L HN 0.086 nan 8.230 nan 0.000 0.439 64 K N 0.359 120.772 120.400 0.022 0.000 2.147 64 K HA -0.153 4.168 4.320 0.002 0.000 0.205 64 K C 1.646 178.267 176.600 0.034 0.000 1.049 64 K CA 1.064 57.361 56.287 0.017 0.000 0.936 64 K CB 0.043 32.546 32.500 0.005 0.000 0.722 64 K HN 0.340 nan 8.250 nan 0.000 0.446 65 L N 1.054 122.310 121.223 0.055 0.000 2.629 65 L HA 0.068 4.409 4.340 0.002 0.000 0.230 65 L C 1.493 178.427 176.870 0.108 0.000 1.151 65 L CA -0.369 54.504 54.840 0.056 0.000 0.924 65 L CB -0.338 41.737 42.059 0.028 0.000 1.137 65 L HN 0.165 nan 8.230 nan 0.000 0.457 66 F N 1.188 121.138 119.950 -0.001 0.000 2.063 66 F HA -0.342 4.186 4.527 0.002 0.000 0.298 66 F C 2.032 177.941 175.800 0.181 0.000 1.105 66 F CA 1.793 59.847 58.000 0.090 0.000 1.215 66 F CB 0.108 39.153 39.000 0.074 0.000 0.972 66 F HN 0.020 nan 8.300 nan 0.000 0.483 67 L N 0.584 121.814 121.223 0.012 0.000 2.131 67 L HA -0.216 4.125 4.340 0.002 0.000 0.210 67 L C 2.367 179.313 176.870 0.127 0.000 1.092 67 L CA 1.606 56.435 54.840 -0.018 0.000 0.759 67 L CB -1.528 40.506 42.059 -0.042 0.000 0.903 67 L HN 0.361 nan 8.230 nan 0.000 0.435 68 Q N -0.880 118.961 119.800 0.069 0.000 2.364 68 Q HA -0.176 4.165 4.340 0.002 0.000 0.207 68 Q C 1.693 177.717 176.000 0.040 0.000 0.970 68 Q CA 1.194 57.032 55.803 0.058 0.000 0.888 68 Q CB -0.278 28.477 28.738 0.029 0.000 0.951 68 Q HN 0.635 nan 8.270 nan 0.000 0.469 69 N N -0.296 118.404 118.700 0.001 0.000 2.331 69 N HA -0.090 4.651 4.740 0.002 0.000 0.180 69 N C 0.908 176.360 175.510 -0.097 0.000 1.019 69 N CA 0.957 53.940 53.050 -0.112 0.000 0.881 69 N CB 0.034 38.388 38.487 -0.221 0.000 0.972 69 N HN 0.172 nan 8.380 nan 0.000 0.435 70 F N 0.119 120.142 119.950 0.122 0.000 2.262 70 F HA 0.249 4.776 4.527 0.001 0.000 0.292 70 F C 0.826 176.709 175.800 0.138 0.000 1.081 70 F CA 0.337 58.444 58.000 0.179 0.000 1.355 70 F CB 0.379 39.450 39.000 0.119 0.000 1.069 70 F HN -0.219 nan 8.300 nan 0.000 0.506 71 K N -0.382 120.173 120.400 0.260 0.000 2.619 71 K HA 0.521 4.842 4.320 0.002 0.000 0.251 71 K C 0.255 176.920 176.600 0.108 0.000 0.987 71 K CA -0.230 56.152 56.287 0.159 0.000 0.844 71 K CB 1.621 34.214 32.500 0.155 0.000 1.237 71 K HN -0.045 nan 8.250 nan 0.000 0.447 72 A N 2.847 125.709 122.820 0.069 0.000 2.032 72 A HA -0.187 4.134 4.320 0.002 0.000 0.221 72 A C 1.073 178.681 177.584 0.040 0.000 1.165 72 A CA 2.148 54.210 52.037 0.042 0.000 0.645 72 A CB -0.418 18.596 19.000 0.024 0.000 0.807 72 A HN 0.877 nan 8.150 nan 0.000 0.453 73 D N -0.531 119.897 120.400 0.047 0.000 2.340 73 D HA 0.413 5.054 4.640 0.002 0.000 0.217 73 D C 0.615 176.942 176.300 0.046 0.000 1.081 73 D CA 0.370 54.394 54.000 0.040 0.000 0.842 73 D CB -0.683 40.138 40.800 0.035 0.000 0.934 73 D HN 0.392 nan 8.370 nan 0.000 0.511 74 A N 1.288 124.144 122.820 0.060 0.000 2.466 74 A HA 0.322 4.643 4.320 0.002 0.000 0.238 74 A C 0.861 178.469 177.584 0.041 0.000 1.074 74 A CA -0.556 51.519 52.037 0.063 0.000 0.774 74 A CB 0.159 19.212 19.000 0.088 0.000 1.015 74 A HN 0.416 nan 8.150 nan 0.000 0.498 75 R N 0.980 121.501 120.500 0.034 0.000 2.679 75 R HA 0.532 4.873 4.340 0.002 0.000 0.269 75 R C 0.184 176.488 176.300 0.006 0.000 1.076 75 R CA 0.067 56.179 56.100 0.020 0.000 1.160 75 R CB 0.398 30.710 30.300 0.020 0.000 1.054 75 R HN 0.738 nan 8.270 nan 0.000 0.507 76 A N 3.173 125.995 122.820 0.003 0.000 2.351 76 A HA 0.301 4.622 4.320 0.002 0.000 0.257 76 A C 0.303 177.872 177.584 -0.025 0.000 1.087 76 A CA -0.792 51.241 52.037 -0.006 0.000 0.798 76 A CB 0.305 19.305 19.000 0.000 0.000 1.033 76 A HN 0.665 nan 8.150 nan 0.000 0.488 77 L N 1.317 122.510 121.223 -0.050 0.000 2.452 77 L HA 0.224 4.565 4.340 0.002 0.000 0.267 77 L C 1.510 178.367 176.870 -0.022 0.000 1.188 77 L CA -0.289 54.506 54.840 -0.076 0.000 0.821 77 L CB 0.619 42.597 42.059 -0.136 0.000 1.102 77 L HN 0.987 nan 8.230 nan 0.000 0.470 78 T N -2.688 111.864 114.554 -0.003 0.000 2.726 78 T HA 0.021 4.372 4.350 0.002 0.000 0.294 78 T C 0.758 175.468 174.700 0.016 0.000 1.013 78 T CA -0.706 61.401 62.100 0.012 0.000 0.996 78 T CB 0.758 69.640 68.868 0.022 0.000 1.016 78 T HN 0.513 nan 8.240 nan 0.000 0.529 79 D N 1.081 121.492 120.400 0.018 0.000 2.144 79 D HA -0.000 4.641 4.640 0.002 0.000 0.199 79 D C 2.301 178.620 176.300 0.031 0.000 0.984 79 D CA 1.533 55.545 54.000 0.020 0.000 0.834 79 D CB -0.931 39.878 40.800 0.015 0.000 0.955 79 D HN 0.807 nan 8.370 nan 0.000 0.465 80 G N 0.847 109.667 108.800 0.035 0.000 2.421 80 G HA2 -0.265 3.696 3.960 0.002 0.000 0.216 80 G HA3 -0.265 3.696 3.960 0.002 0.000 0.216 80 G C 1.563 176.504 174.900 0.068 0.000 1.171 80 G CA 0.531 45.658 45.100 0.045 0.000 0.775 80 G HN 0.284 nan 8.290 nan 0.000 0.543 81 E N -0.239 120.005 120.200 0.073 0.000 2.106 81 E HA -0.073 4.278 4.350 0.002 0.000 0.192 81 E C 2.801 179.489 176.600 0.147 0.000 0.984 81 E CA 1.341 57.812 56.400 0.118 0.000 0.806 81 E CB -0.109 29.647 29.700 0.093 0.000 0.750 81 E HN 0.339 nan 8.360 nan 0.000 0.458 82 T N 1.325 115.933 114.554 0.089 0.000 2.746 82 T HA -0.118 4.233 4.350 0.002 0.000 0.267 82 T C 1.674 176.430 174.700 0.094 0.000 1.039 82 T CA 0.918 63.070 62.100 0.086 0.000 1.142 82 T CB -0.011 68.874 68.868 0.029 0.000 0.866 82 T HN 0.001 nan 8.240 nan 0.000 0.444 83 K N 1.065 121.509 120.400 0.074 0.000 2.057 83 K HA -0.007 4.314 4.320 0.002 0.000 0.206 83 K C 2.534 179.189 176.600 0.092 0.000 1.050 83 K CA 1.188 57.512 56.287 0.062 0.000 0.935 83 K CB -1.051 31.476 32.500 0.045 0.000 0.715 83 K HN 0.324 nan 8.250 nan 0.000 0.439 84 T N 1.853 116.482 114.554 0.124 0.000 2.746 84 T HA -0.131 4.220 4.350 0.002 0.000 0.267 84 T C 1.522 176.355 174.700 0.221 0.000 1.039 84 T CA 1.021 63.209 62.100 0.146 0.000 1.142 84 T CB -0.282 68.670 68.868 0.140 0.000 0.866 84 T HN 0.079 nan 8.240 nan 0.000 0.444 85 F N 1.819 121.795 119.950 0.043 0.000 2.113 85 F HA 0.045 4.572 4.527 0.000 0.000 0.297 85 F C 2.016 177.781 175.800 -0.059 0.000 1.103 85 F CA 0.301 58.287 58.000 -0.024 0.000 1.248 85 F CB -1.106 37.889 39.000 -0.007 0.000 0.999 85 F HN 0.049 nan 8.300 nan 0.000 0.475 86 L N 1.184 122.437 121.223 0.050 0.000 1.989 86 L HA -0.211 4.130 4.340 0.002 0.000 0.211 86 L C 2.342 179.219 176.870 0.012 0.000 1.071 86 L CA 1.996 56.808 54.840 -0.046 0.000 0.749 86 L CB -1.054 40.988 42.059 -0.028 0.000 0.890 86 L HN 0.025 nan 8.230 nan 0.000 0.431 87 K N -0.677 119.753 120.400 0.050 0.000 2.097 87 K HA -0.110 4.211 4.320 0.002 0.000 0.206 87 K C 1.992 178.630 176.600 0.063 0.000 1.049 87 K CA 1.261 57.579 56.287 0.052 0.000 0.933 87 K CB -0.320 32.214 32.500 0.057 0.000 0.717 87 K HN 0.505 nan 8.250 nan 0.000 0.442 88 A N 0.803 123.675 122.820 0.086 0.000 1.969 88 A HA -0.055 4.266 4.320 0.002 0.000 0.218 88 A C 2.263 179.881 177.584 0.057 0.000 1.169 88 A CA 1.827 53.917 52.037 0.088 0.000 0.635 88 A CB -0.550 18.529 19.000 0.132 0.000 0.810 88 A HN 0.419 nan 8.150 nan 0.000 0.445 89 G N -1.116 107.704 108.800 0.034 0.000 2.595 89 G HA2 0.062 4.023 3.960 0.002 0.000 0.213 89 G HA3 0.062 4.023 3.960 0.002 0.000 0.213 89 G C 0.354 175.285 174.900 0.052 0.000 1.141 89 G CA 0.713 45.837 45.100 0.040 0.000 0.806 89 G HN 0.428 nan 8.290 nan 0.000 0.530 90 D N 0.804 121.228 120.400 0.040 0.000 2.551 90 D HA 0.298 4.939 4.640 0.002 0.000 0.223 90 D C 1.584 177.908 176.300 0.041 0.000 1.144 90 D CA -0.105 53.921 54.000 0.044 0.000 1.025 90 D CB 0.244 41.060 40.800 0.027 0.000 1.085 90 D HN -0.014 nan 8.370 nan 0.000 0.506 91 S N 1.759 117.487 115.700 0.047 0.000 2.400 91 S HA -0.178 4.293 4.470 0.002 0.000 0.232 91 S C 1.208 175.829 174.600 0.034 0.000 1.025 91 S CA 1.392 59.616 58.200 0.040 0.000 0.993 91 S CB -0.026 63.199 63.200 0.042 0.000 0.808 91 S HN 0.715 nan 8.310 nan 0.000 0.478 92 D N -0.653 119.769 120.400 0.036 0.000 2.369 92 D HA 0.242 4.883 4.640 0.002 0.000 0.211 92 D C 1.104 177.413 176.300 0.014 0.000 1.077 92 D CA 0.609 54.625 54.000 0.027 0.000 0.842 92 D CB -0.603 40.218 40.800 0.035 0.000 0.947 92 D HN 0.287 nan 8.370 nan 0.000 0.509 93 G N 2.060 110.868 108.800 0.013 0.000 2.179 93 G HA2 -0.333 3.628 3.960 0.002 0.000 0.257 93 G HA3 -0.333 3.628 3.960 0.002 0.000 0.257 93 G C 0.588 175.479 174.900 -0.015 0.000 1.010 93 G CA 0.639 45.740 45.100 0.002 0.000 0.736 93 G HN 0.566 nan 8.290 nan 0.000 0.513 94 D N -0.430 119.954 120.400 -0.027 0.000 2.349 94 D HA 0.323 4.964 4.640 0.002 0.000 0.224 94 D C 1.784 178.038 176.300 -0.076 0.000 1.029 94 D CA 0.635 54.596 54.000 -0.066 0.000 0.879 94 D CB -0.630 40.105 40.800 -0.109 0.000 0.906 94 D HN 1.574 nan 8.370 nan 0.000 0.528 95 G N 0.590 109.363 108.800 -0.045 0.000 2.141 95 G HA2 -0.268 3.693 3.960 0.002 0.000 0.242 95 G HA3 -0.268 3.693 3.960 0.002 0.000 0.242 95 G C 0.061 174.936 174.900 -0.041 0.000 0.982 95 G CA 0.415 45.491 45.100 -0.040 0.000 0.662 95 G HN 0.767 nan 8.290 nan 0.000 0.527 96 K N -0.958 119.422 120.400 -0.034 0.000 2.533 96 K HA 0.802 5.123 4.320 0.002 0.000 0.272 96 K C -1.089 175.591 176.600 0.133 0.000 0.985 96 K CA -1.362 54.939 56.287 0.024 0.000 0.876 96 K CB 1.854 34.330 32.500 -0.041 0.000 1.452 96 K HN 0.130 nan 8.250 nan 0.000 0.439 97 I N 1.578 122.291 120.570 0.238 0.000 2.362 97 I HA 0.319 4.490 4.170 0.002 0.000 0.289 97 I C 0.373 176.780 176.117 0.483 0.000 0.994 97 I CA -0.577 60.905 61.300 0.302 0.000 1.158 97 I CB 1.856 39.997 38.000 0.235 0.000 1.315 97 I HN 0.865 nan 8.210 nan 0.000 0.451 98 G N 3.626 112.653 108.800 0.378 0.000 2.522 98 G HA2 0.326 4.287 3.960 0.002 0.000 0.304 98 G HA3 0.326 4.287 3.960 0.002 0.000 0.304 98 G C 0.815 175.543 174.900 -0.288 0.000 1.210 98 G CA -0.463 44.687 45.100 0.083 0.000 0.960 98 G HN 0.422 nan 8.290 nan 0.000 0.497 99 V N -0.171 119.248 119.914 -0.825 0.000 2.332 99 V HA -0.131 3.990 4.120 0.002 0.000 0.248 99 V C 2.173 178.033 176.094 -0.389 0.000 1.055 99 V CA 2.638 64.268 62.300 -1.117 0.000 1.038 99 V CB -0.375 30.820 31.823 -1.046 0.000 0.651 99 V HN 0.687 nan 8.190 nan 0.000 0.450 100 D N -0.787 119.489 120.400 -0.206 0.000 2.234 100 D HA -0.118 4.523 4.640 0.002 0.000 0.205 100 D C 2.072 178.360 176.300 -0.019 0.000 0.962 100 D CA 1.084 55.034 54.000 -0.083 0.000 0.855 100 D CB 0.011 40.775 40.800 -0.059 0.000 0.951 100 D HN 0.623 nan 8.370 nan 0.000 0.500 101 E N 0.082 120.289 120.200 0.013 0.000 2.106 101 E HA -0.124 4.227 4.350 0.002 0.000 0.192 101 E C 1.805 178.474 176.600 0.115 0.000 0.984 101 E CA 0.361 56.803 56.400 0.070 0.000 0.806 101 E CB -0.136 29.629 29.700 0.107 0.000 0.750 101 E HN 0.220 nan 8.360 nan 0.000 0.458 102 F N 1.593 121.535 119.950 -0.014 0.000 2.134 102 F HA -0.199 4.328 4.527 0.001 0.000 0.299 102 F C 2.256 178.062 175.800 0.010 0.000 1.097 102 F CA 1.551 59.591 58.000 0.066 0.000 1.264 102 F CB -0.202 38.912 39.000 0.190 0.000 1.001 102 F HN -0.104 nan 8.300 nan 0.000 0.479 103 T N 0.444 115.015 114.554 0.029 0.000 2.759 103 T HA -0.194 4.157 4.350 0.002 0.000 0.269 103 T C 2.149 176.777 174.700 -0.120 0.000 1.042 103 T CA 1.271 63.330 62.100 -0.069 0.000 1.140 103 T CB -0.735 68.126 68.868 -0.012 0.000 0.864 103 T HN 0.384 nan 8.240 nan 0.000 0.455 104 A N 1.108 123.888 122.820 -0.067 0.000 1.897 104 A HA 0.078 4.399 4.320 0.002 0.000 0.215 104 A C 2.203 179.763 177.584 -0.040 0.000 1.181 104 A CA 0.878 52.893 52.037 -0.037 0.000 0.620 104 A CB -0.733 18.267 19.000 -0.000 0.000 0.821 104 A HN 0.358 nan 8.150 nan 0.000 0.443 105 L N -0.022 121.167 121.223 -0.057 0.000 2.042 105 L HA -0.129 4.212 4.340 0.002 0.000 0.210 105 L C 2.473 179.324 176.870 -0.032 0.000 1.076 105 L CA 1.802 56.658 54.840 0.027 0.000 0.749 105 L CB -0.543 41.548 42.059 0.053 0.000 0.893 105 L HN 0.193 nan 8.230 nan 0.000 0.432 106 V N -0.679 118.982 119.914 -0.422 0.000 2.323 106 V HA -0.212 3.909 4.120 0.002 0.000 0.244 106 V C 2.570 178.532 176.094 -0.220 0.000 1.041 106 V CA 1.589 63.518 62.300 -0.619 0.000 1.025 106 V CB -0.576 30.731 31.823 -0.859 0.000 0.656 106 V HN 0.383 nan 8.190 nan 0.000 0.451 107 K N 0.055 120.366 120.400 -0.148 0.000 2.098 107 K HA 0.217 4.538 4.320 0.002 0.000 0.203 107 K C 1.015 177.600 176.600 -0.024 0.000 1.051 107 K CA 1.069 57.313 56.287 -0.071 0.000 0.957 107 K CB -0.038 32.427 32.500 -0.059 0.000 0.738 107 K HN 0.464 nan 8.250 nan 0.000 0.447 108 A N 0.000 122.815 122.820 -0.008 0.000 2.254 108 A HA 0.000 4.321 4.320 0.002 0.000 0.244 108 A CA 0.000 52.044 52.037 0.011 0.000 0.836 108 A CB 0.000 19.006 19.000 0.010 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486