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 1b8l_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFAGVLNDAD IAAALEACKA ADSFNHKAFF AKVGLTSKSA DDVKKAFAII DATA SEQUENCE AQDKSGFIEE DELKLFLQNF KADARALTDG ETKTFLKAGD SDGDGKIGVD DATA SEQUENCE DWTALVKA 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 0.000 177.776 177.584 0.320 0.000 1.274 1 A CA 0.000 52.159 52.037 0.204 0.000 0.836 1 A CB 0.000 19.202 19.000 0.336 0.000 0.831 2 F N -0.506 119.455 119.950 0.020 0.000 2.891 2 F HA -0.027 4.500 4.527 -0.000 0.000 0.272 2 F C 1.390 177.208 175.800 0.029 0.000 1.004 2 F CA 1.743 59.752 58.000 0.015 0.000 0.938 2 F CB -1.511 37.525 39.000 0.059 0.000 0.939 2 F HN 2.447 nan 8.300 nan 0.000 0.833 3 A N -0.877 121.996 122.820 0.089 0.000 2.872 3 A HA 0.167 4.487 4.320 -0.001 0.000 0.273 3 A C 2.302 179.943 177.584 0.094 0.000 1.442 3 A CA 1.697 53.776 52.037 0.071 0.000 0.801 3 A CB -1.690 17.352 19.000 0.069 0.000 1.031 3 A HN 2.691 nan 8.150 nan 0.000 0.582 4 G N -4.075 104.792 108.800 0.112 0.000 2.205 4 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.261 4 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.261 4 G C 1.229 176.199 174.900 0.117 0.000 0.980 4 G CA 0.984 46.144 45.100 0.100 0.000 0.632 4 G HN 1.570 nan 8.290 nan 0.000 0.533 5 V N 0.311 120.317 119.914 0.153 0.000 2.515 5 V HA 0.159 4.279 4.120 -0.001 0.000 0.250 5 V C 1.484 177.658 176.094 0.133 0.000 1.058 5 V CA 1.996 64.382 62.300 0.142 0.000 1.064 5 V CB -0.235 31.690 31.823 0.170 0.000 0.675 5 V HN 0.440 nan 8.190 nan 0.000 0.461 6 L N 0.620 121.949 121.223 0.176 0.000 2.362 6 L HA 0.471 4.811 4.340 -0.001 0.000 0.271 6 L C -0.510 176.453 176.870 0.154 0.000 1.002 6 L CA -0.705 54.224 54.840 0.149 0.000 0.818 6 L CB 1.861 44.011 42.059 0.151 0.000 1.298 6 L HN 0.281 nan 8.230 nan 0.000 0.420 7 N N -0.874 117.888 118.700 0.103 0.000 2.456 7 N HA 0.195 4.935 4.740 -0.001 0.000 0.296 7 N C 0.090 175.658 175.510 0.097 0.000 1.102 7 N CA -0.689 52.417 53.050 0.092 0.000 0.924 7 N CB 1.122 39.644 38.487 0.058 0.000 1.186 7 N HN 0.421 nan 8.380 nan 0.000 0.492 8 D N 0.906 121.364 120.400 0.097 0.000 2.149 8 D HA -0.242 4.397 4.640 -0.001 0.000 0.194 8 D C 1.703 178.044 176.300 0.068 0.000 1.001 8 D CA 1.924 55.982 54.000 0.097 0.000 0.849 8 D CB -0.486 40.360 40.800 0.076 0.000 0.939 8 D HN 0.745 nan 8.370 nan 0.000 0.449 9 A N 1.157 124.004 122.820 0.044 0.000 1.898 9 A HA -0.178 4.142 4.320 -0.001 0.000 0.216 9 A C 1.876 179.463 177.584 0.005 0.000 1.181 9 A CA 1.611 53.663 52.037 0.024 0.000 0.620 9 A CB -0.303 18.706 19.000 0.016 0.000 0.819 9 A HN 0.026 nan 8.150 nan 0.000 0.442 10 D N 0.077 120.476 120.400 -0.001 0.000 2.117 10 D HA -0.113 4.527 4.640 -0.001 0.000 0.197 10 D C 1.858 178.111 176.300 -0.078 0.000 0.987 10 D CA 1.120 55.094 54.000 -0.043 0.000 0.829 10 D CB -0.323 40.452 40.800 -0.042 0.000 0.961 10 D HN 0.522 nan 8.370 nan 0.000 0.460 11 I N 1.129 121.689 120.570 -0.017 0.000 2.226 11 I HA -0.245 3.924 4.170 -0.001 0.000 0.245 11 I C 2.484 178.601 176.117 0.000 0.000 1.100 11 I CA 0.952 62.247 61.300 -0.009 0.000 1.374 11 I CB -0.194 37.920 38.000 0.189 0.000 1.057 11 I HN -0.080 nan 8.210 nan 0.000 0.413 12 A N 0.745 123.585 122.820 0.034 0.000 1.908 12 A HA -0.198 4.121 4.320 -0.001 0.000 0.218 12 A C 2.520 180.109 177.584 0.007 0.000 1.181 12 A CA 1.993 54.053 52.037 0.037 0.000 0.627 12 A CB -0.806 18.218 19.000 0.039 0.000 0.818 12 A HN 0.447 nan 8.150 nan 0.000 0.445 13 A N -0.290 122.515 122.820 -0.025 0.000 1.898 13 A HA 0.224 4.544 4.320 -0.001 0.000 0.216 13 A C 2.500 180.047 177.584 -0.062 0.000 1.181 13 A CA 1.898 53.912 52.037 -0.039 0.000 0.620 13 A CB -0.984 17.986 19.000 -0.051 0.000 0.819 13 A HN 1.052 nan 8.150 nan 0.000 0.442 14 A N -0.226 122.511 122.820 -0.138 0.000 1.933 14 A HA -0.044 4.275 4.320 -0.001 0.000 0.218 14 A C 2.150 179.740 177.584 0.010 0.000 1.175 14 A CA 1.526 53.434 52.037 -0.216 0.000 0.628 14 A CB -0.571 18.023 19.000 -0.677 0.000 0.814 14 A HN 0.472 nan 8.150 nan 0.000 0.444 15 L N -0.725 120.536 121.223 0.062 0.000 2.109 15 L HA -0.122 4.217 4.340 -0.001 0.000 0.207 15 L C 2.547 179.479 176.870 0.104 0.000 1.086 15 L CA 0.990 55.921 54.840 0.152 0.000 0.760 15 L CB -0.480 41.662 42.059 0.139 0.000 0.910 15 L HN 0.312 nan 8.230 nan 0.000 0.437 16 E N 0.449 120.684 120.200 0.059 0.000 2.110 16 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 16 E C 2.300 178.926 176.600 0.043 0.000 0.988 16 E CA 1.304 57.730 56.400 0.044 0.000 0.804 16 E CB -0.187 29.528 29.700 0.025 0.000 0.745 16 E HN 0.454 nan 8.360 nan 0.000 0.458 17 A N 0.974 123.816 122.820 0.036 0.000 2.019 17 A HA -0.154 4.166 4.320 -0.001 0.000 0.219 17 A C 2.206 179.824 177.584 0.056 0.000 1.164 17 A CA 1.429 53.481 52.037 0.026 0.000 0.644 17 A CB -0.518 18.479 19.000 -0.005 0.000 0.805 17 A HN 0.446 nan 8.150 nan 0.000 0.449 18 C N -2.596 116.770 119.300 0.110 0.000 2.849 18 C HA 0.509 4.968 4.460 -0.001 0.000 0.271 18 C C 1.491 176.554 174.990 0.122 0.000 1.519 18 C CA -0.769 58.335 59.018 0.144 0.000 1.783 18 C CB -0.552 27.354 27.740 0.276 0.000 2.869 18 C HN 0.314 nan 8.230 nan 0.000 0.527 19 K N 2.049 122.500 120.400 0.085 0.000 2.097 19 K HA 0.033 4.353 4.320 -0.001 0.000 0.206 19 K C 1.298 177.932 176.600 0.058 0.000 1.049 19 K CA 1.336 57.664 56.287 0.068 0.000 0.933 19 K CB -0.386 32.145 32.500 0.051 0.000 0.717 19 K HN 0.719 nan 8.250 nan 0.000 0.442 20 A N 1.450 124.302 122.820 0.053 0.000 2.477 20 A HA 0.395 4.715 4.320 -0.001 0.000 0.246 20 A C 0.035 177.651 177.584 0.053 0.000 1.078 20 A CA 0.091 52.155 52.037 0.044 0.000 0.770 20 A CB 0.186 19.207 19.000 0.034 0.000 1.011 20 A HN 0.298 nan 8.150 nan 0.000 0.494 21 A N 2.665 125.512 122.820 0.045 0.000 2.540 21 A HA 0.396 4.715 4.320 -0.001 0.000 0.239 21 A C 0.671 178.287 177.584 0.053 0.000 1.061 21 A CA 0.684 52.750 52.037 0.048 0.000 0.758 21 A CB -0.199 18.823 19.000 0.036 0.000 0.991 21 A HN 1.097 nan 8.150 nan 0.000 0.502 22 D N 0.510 120.951 120.400 0.069 0.000 3.076 22 D HA -0.188 4.452 4.640 -0.001 0.000 0.218 22 D C 1.077 177.415 176.300 0.063 0.000 1.156 22 D CA 1.702 55.743 54.000 0.070 0.000 0.921 22 D CB -1.469 39.358 40.800 0.046 0.000 1.113 22 D HN 0.935 nan 8.370 nan 0.000 0.418 23 S N -0.856 114.890 115.700 0.077 0.000 2.556 23 S HA 0.108 4.577 4.470 -0.001 0.000 0.216 23 S C 0.424 175.064 174.600 0.067 0.000 0.970 23 S CA -0.618 57.613 58.200 0.052 0.000 0.912 23 S CB 0.082 63.310 63.200 0.046 0.000 0.790 23 S HN 0.253 nan 8.310 nan 0.000 0.504 24 F N 3.544 123.475 119.950 -0.033 0.000 2.443 24 F HA 0.523 5.050 4.527 -0.000 0.000 0.353 24 F C -0.003 175.723 175.800 -0.123 0.000 1.101 24 F CA -0.572 57.388 58.000 -0.066 0.000 1.226 24 F CB 0.607 39.566 39.000 -0.068 0.000 1.140 24 F HN 0.187 nan 8.300 nan 0.000 0.557 25 N N 4.744 122.799 118.700 -1.074 0.000 2.371 25 N HA 0.088 4.828 4.740 -0.001 0.000 0.291 25 N C 0.892 175.436 175.510 -1.610 0.000 1.053 25 N CA -0.533 51.856 53.050 -1.102 0.000 0.870 25 N CB 0.886 38.999 38.487 -0.624 0.000 1.503 25 N HN 0.901 nan 8.380 nan 0.000 0.485 26 H N 2.988 121.186 119.070 -1.452 0.000 2.319 26 H HA -0.171 4.384 4.556 -0.001 0.000 0.297 26 H C 1.259 175.986 175.328 -1.002 0.000 1.097 26 H CA 1.380 56.528 56.048 -1.500 0.000 1.285 26 H CB 0.011 28.905 29.762 -1.446 0.000 1.368 26 H HN 0.448 nan 8.280 nan 0.000 0.495 27 K N 1.924 121.757 120.400 -0.945 0.000 2.057 27 K HA -0.019 4.300 4.320 -0.001 0.000 0.207 27 K C 2.556 178.977 176.600 -0.298 0.000 1.049 27 K CA 1.804 57.862 56.287 -0.381 0.000 0.931 27 K CB -0.735 31.534 32.500 -0.385 0.000 0.714 27 K HN 0.318 nan 8.250 nan 0.000 0.440 28 A N -0.076 122.498 122.820 -0.411 0.000 1.902 28 A HA -0.113 4.206 4.320 -0.001 0.000 0.217 28 A C 2.243 179.691 177.584 -0.226 0.000 1.181 28 A CA 1.586 53.454 52.037 -0.282 0.000 0.623 28 A CB -0.954 17.868 19.000 -0.297 0.000 0.818 28 A HN 0.474 nan 8.150 nan 0.000 0.443 29 F N -0.396 119.264 119.950 -0.484 0.000 2.102 29 F HA -0.143 4.383 4.527 -0.001 0.000 0.298 29 F C 1.918 177.620 175.800 -0.164 0.000 1.105 29 F CA 1.706 59.504 58.000 -0.338 0.000 1.239 29 F CB -0.310 38.468 39.000 -0.371 0.000 0.991 29 F HN 0.214 nan 8.300 nan 0.000 0.474 30 F N 0.703 120.690 119.950 0.061 0.000 2.161 30 F HA -0.156 4.370 4.527 -0.001 0.000 0.300 30 F C 2.588 178.322 175.800 -0.110 0.000 1.089 30 F CA 0.924 58.928 58.000 0.007 0.000 1.282 30 F CB -1.745 37.248 39.000 -0.013 0.000 1.010 30 F HN 0.083 nan 8.300 nan 0.000 0.485 31 A N -0.273 122.575 122.820 0.047 0.000 1.858 31 A HA -0.237 4.083 4.320 -0.001 0.000 0.216 31 A C 2.233 179.765 177.584 -0.088 0.000 1.190 31 A CA 2.046 54.066 52.037 -0.029 0.000 0.617 31 A CB -0.702 18.264 19.000 -0.057 0.000 0.827 31 A HN 0.244 nan 8.150 nan 0.000 0.443 32 K N -0.554 119.751 120.400 -0.159 0.000 2.097 32 K HA -0.004 4.316 4.320 -0.001 0.000 0.205 32 K C 1.603 178.062 176.600 -0.234 0.000 1.050 32 K CA 1.431 57.604 56.287 -0.191 0.000 0.938 32 K CB -0.570 31.797 32.500 -0.221 0.000 0.718 32 K HN 0.146 nan 8.250 nan 0.000 0.442 33 V N -0.231 119.463 119.914 -0.367 0.000 3.141 33 V HA 0.066 4.186 4.120 -0.001 0.000 0.265 33 V C 0.919 176.937 176.094 -0.127 0.000 1.126 33 V CA 1.427 63.522 62.300 -0.342 0.000 1.141 33 V CB -0.506 30.952 31.823 -0.608 0.000 0.743 33 V HN 0.684 nan 8.190 nan 0.000 0.492 34 G N -0.458 108.295 108.800 -0.078 0.000 2.132 34 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.234 34 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.234 34 G C 0.532 175.438 174.900 0.010 0.000 0.989 34 G CA 0.483 45.568 45.100 -0.025 0.000 0.676 34 G HN 0.504 nan 8.290 nan 0.000 0.522 35 L N 0.483 121.729 121.223 0.038 0.000 2.270 35 L HA 0.246 4.586 4.340 -0.001 0.000 0.210 35 L C 2.683 179.542 176.870 -0.018 0.000 1.104 35 L CA 2.828 57.694 54.840 0.044 0.000 0.804 35 L CB -0.548 41.577 42.059 0.111 0.000 0.937 35 L HN 0.216 nan 8.230 nan 0.000 0.450 36 T N -1.143 113.400 114.554 -0.020 0.000 2.833 36 T HA -0.151 4.198 4.350 -0.001 0.000 0.269 36 T C 1.829 176.504 174.700 -0.041 0.000 1.054 36 T CA 1.509 63.577 62.100 -0.052 0.000 1.135 36 T CB -0.334 68.525 68.868 -0.014 0.000 0.869 36 T HN 0.602 nan 8.240 nan 0.000 0.466 37 S N -0.157 115.530 115.700 -0.020 0.000 2.575 37 S HA 0.165 4.634 4.470 -0.001 0.000 0.215 37 S C 0.757 175.354 174.600 -0.005 0.000 0.966 37 S CA -0.277 57.915 58.200 -0.014 0.000 0.911 37 S CB 0.025 63.219 63.200 -0.009 0.000 0.780 37 S HN 0.073 nan 8.310 nan 0.000 0.514 38 K N 3.245 123.645 120.400 0.000 0.000 2.168 38 K HA 0.282 4.602 4.320 -0.001 0.000 0.258 38 K C 0.712 177.320 176.600 0.013 0.000 1.010 38 K CA 0.041 56.339 56.287 0.018 0.000 0.929 38 K CB 0.948 33.472 32.500 0.039 0.000 0.998 38 K HN 0.507 nan 8.250 nan 0.000 0.479 39 S N -0.056 115.658 115.700 0.024 0.000 2.576 39 S HA 0.127 4.597 4.470 -0.001 0.000 0.272 39 S C 1.365 175.984 174.600 0.031 0.000 1.352 39 S CA 0.048 58.262 58.200 0.023 0.000 1.021 39 S CB 0.916 64.132 63.200 0.028 0.000 0.887 39 S HN 0.541 nan 8.310 nan 0.000 0.542 40 A N 1.407 124.242 122.820 0.025 0.000 1.940 40 A HA -0.126 4.194 4.320 -0.001 0.000 0.219 40 A C 1.817 179.439 177.584 0.064 0.000 1.176 40 A CA 1.866 53.924 52.037 0.036 0.000 0.631 40 A CB -1.155 17.858 19.000 0.022 0.000 0.814 40 A HN 0.894 nan 8.150 nan 0.000 0.446 41 D N 0.107 120.540 120.400 0.054 0.000 2.123 41 D HA -0.126 4.514 4.640 -0.001 0.000 0.196 41 D C 1.382 177.734 176.300 0.087 0.000 0.992 41 D CA 1.465 55.502 54.000 0.062 0.000 0.833 41 D CB -0.334 40.494 40.800 0.047 0.000 0.954 41 D HN 0.389 nan 8.370 nan 0.000 0.455 42 D N -0.310 120.142 120.400 0.087 0.000 2.149 42 D HA -0.072 4.568 4.640 -0.001 0.000 0.201 42 D C 2.287 178.685 176.300 0.165 0.000 0.972 42 D CA 0.268 54.336 54.000 0.112 0.000 0.835 42 D CB -0.164 40.692 40.800 0.094 0.000 0.966 42 D HN 0.039 nan 8.370 nan 0.000 0.476 43 V N 1.100 121.112 119.914 0.163 0.000 2.332 43 V HA -0.259 3.861 4.120 -0.001 0.000 0.248 43 V C 2.239 178.582 176.094 0.415 0.000 1.055 43 V CA 1.663 64.121 62.300 0.263 0.000 1.038 43 V CB -0.328 31.577 31.823 0.136 0.000 0.651 43 V HN 0.189 nan 8.190 nan 0.000 0.450 44 K N -0.248 120.312 120.400 0.267 0.000 2.097 44 K HA -0.125 4.194 4.320 -0.001 0.000 0.205 44 K C 2.236 178.954 176.600 0.196 0.000 1.050 44 K CA 1.053 57.479 56.287 0.232 0.000 0.938 44 K CB -0.190 32.388 32.500 0.130 0.000 0.718 44 K HN 0.398 nan 8.250 nan 0.000 0.442 45 K N 0.735 121.234 120.400 0.165 0.000 2.032 45 K HA -0.155 4.165 4.320 -0.001 0.000 0.209 45 K C 2.267 178.961 176.600 0.157 0.000 1.048 45 K CA 1.424 57.791 56.287 0.134 0.000 0.927 45 K CB -0.231 32.344 32.500 0.125 0.000 0.712 45 K HN 0.137 nan 8.250 nan 0.000 0.441 46 A N 1.114 124.081 122.820 0.244 0.000 1.908 46 A HA -0.214 4.106 4.320 -0.001 0.000 0.218 46 A C 2.008 179.629 177.584 0.062 0.000 1.181 46 A CA 1.445 53.657 52.037 0.292 0.000 0.627 46 A CB -0.750 18.491 19.000 0.401 0.000 0.818 46 A HN 0.394 nan 8.150 nan 0.000 0.445 47 F N 0.963 120.743 119.950 -0.284 0.000 2.102 47 F HA -0.072 4.454 4.527 -0.001 0.000 0.298 47 F C 2.527 178.089 175.800 -0.397 0.000 1.105 47 F CA 1.383 58.900 58.000 -0.806 0.000 1.239 47 F CB -0.528 37.895 39.000 -0.963 0.000 0.991 47 F HN 0.244 nan 8.300 nan 0.000 0.474 48 A N 0.639 123.344 122.820 -0.191 0.000 1.940 48 A HA -0.166 4.154 4.320 -0.001 0.000 0.219 48 A C 2.297 179.724 177.584 -0.261 0.000 1.176 48 A CA 2.019 53.922 52.037 -0.223 0.000 0.631 48 A CB -1.266 17.707 19.000 -0.045 0.000 0.814 48 A HN 0.540 nan 8.150 nan 0.000 0.446 49 I N -0.658 119.811 120.570 -0.168 0.000 2.315 49 I HA -0.223 3.947 4.170 -0.001 0.000 0.248 49 I C 2.251 178.229 176.117 -0.231 0.000 1.117 49 I CA 1.162 62.363 61.300 -0.165 0.000 1.404 49 I CB -0.219 37.729 38.000 -0.087 0.000 1.071 49 I HN 0.303 nan 8.210 nan 0.000 0.419 50 I N 0.664 121.075 120.570 -0.266 0.000 2.286 50 I HA -0.116 4.054 4.170 -0.001 0.000 0.245 50 I C 1.524 177.422 176.117 -0.366 0.000 1.104 50 I CA 0.147 61.278 61.300 -0.281 0.000 1.397 50 I CB -0.274 37.575 38.000 -0.251 0.000 1.072 50 I HN 0.077 nan 8.210 nan 0.000 0.417 51 A N 1.199 123.652 122.820 -0.611 0.000 2.491 51 A HA 0.046 4.365 4.320 -0.001 0.000 0.261 51 A C 0.941 178.334 177.584 -0.320 0.000 1.101 51 A CA -0.130 51.572 52.037 -0.559 0.000 0.772 51 A CB 0.328 18.778 19.000 -0.917 0.000 1.043 51 A HN 0.285 nan 8.150 nan 0.000 0.501 52 Q N 0.851 120.527 119.800 -0.206 0.000 2.302 52 Q HA 0.001 4.341 4.340 -0.001 0.000 0.202 52 Q C -0.109 175.831 176.000 -0.101 0.000 0.936 52 Q CA 0.486 56.206 55.803 -0.137 0.000 0.886 52 Q CB 0.122 28.801 28.738 -0.099 0.000 0.986 52 Q HN 0.836 nan 8.270 nan 0.000 0.487 53 D N 1.681 122.029 120.400 -0.087 0.000 2.277 53 D HA 0.006 4.646 4.640 -0.001 0.000 0.249 53 D C 0.949 177.229 176.300 -0.033 0.000 1.134 53 D CA -0.045 53.934 54.000 -0.035 0.000 0.863 53 D CB 1.042 41.850 40.800 0.013 0.000 1.143 53 D HN 0.084 nan 8.370 nan 0.000 0.458 54 K N 1.372 121.761 120.400 -0.019 0.000 2.360 54 K HA -0.163 4.156 4.320 -0.001 0.000 0.201 54 K C 1.420 178.036 176.600 0.027 0.000 1.046 54 K CA 1.132 57.413 56.287 -0.010 0.000 0.940 54 K CB -0.157 32.339 32.500 -0.007 0.000 0.748 54 K HN 0.272 nan 8.250 nan 0.000 0.465 55 S N 0.628 116.373 115.700 0.074 0.000 2.400 55 S HA -0.050 4.419 4.470 -0.001 0.000 0.232 55 S C 1.697 176.410 174.600 0.189 0.000 1.025 55 S CA 1.029 59.336 58.200 0.178 0.000 0.993 55 S CB -0.701 62.645 63.200 0.242 0.000 0.808 55 S HN 0.707 nan 8.310 nan 0.000 0.478 56 G N -0.330 108.489 108.800 0.032 0.000 2.157 56 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.239 56 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.239 56 G C -0.154 174.537 174.900 -0.348 0.000 0.982 56 G CA 0.088 45.085 45.100 -0.171 0.000 0.650 56 G HN 0.524 nan 8.290 nan 0.000 0.527 57 F N 0.011 120.035 119.950 0.124 0.000 2.551 57 F HA 0.711 5.237 4.527 -0.001 0.000 0.316 57 F C 0.455 176.304 175.800 0.082 0.000 1.089 57 F CA -1.210 56.880 58.000 0.150 0.000 0.915 57 F CB 1.692 40.743 39.000 0.084 0.000 1.186 57 F HN -0.062 nan 8.300 nan 0.000 0.456 58 I N 2.467 123.200 120.570 0.272 0.000 2.330 58 I HA 0.283 4.452 4.170 -0.001 0.000 0.289 58 I C -0.205 175.972 176.117 0.100 0.000 1.001 58 I CA -0.522 60.851 61.300 0.123 0.000 1.193 58 I CB 1.178 39.225 38.000 0.078 0.000 1.345 58 I HN 0.611 nan 8.210 nan 0.000 0.461 59 E N 4.352 124.587 120.200 0.057 0.000 2.345 59 E HA 0.079 4.428 4.350 -0.001 0.000 0.259 59 E C 0.689 177.286 176.600 -0.004 0.000 1.117 59 E CA -0.423 55.994 56.400 0.029 0.000 0.913 59 E CB 1.373 31.087 29.700 0.023 0.000 1.057 59 E HN 0.571 nan 8.360 nan 0.000 0.432 60 E N 1.037 121.232 120.200 -0.008 0.000 2.085 60 E HA -0.262 4.087 4.350 -0.001 0.000 0.194 60 E C 0.962 177.553 176.600 -0.014 0.000 0.994 60 E CA 1.347 57.735 56.400 -0.020 0.000 0.801 60 E CB 0.168 29.865 29.700 -0.005 0.000 0.743 60 E HN 0.434 nan 8.360 nan 0.000 0.453 61 D N 0.250 120.648 120.400 -0.004 0.000 2.123 61 D HA -0.193 4.447 4.640 -0.001 0.000 0.196 61 D C 1.742 178.043 176.300 0.000 0.000 0.992 61 D CA 1.049 55.049 54.000 0.000 0.000 0.833 61 D CB -0.163 40.637 40.800 0.001 0.000 0.954 61 D HN 0.331 nan 8.370 nan 0.000 0.455 62 E N 0.004 120.202 120.200 -0.003 0.000 2.152 62 E HA -0.083 4.267 4.350 -0.001 0.000 0.192 62 E C 2.274 178.883 176.600 0.015 0.000 0.983 62 E CA 0.203 56.603 56.400 0.000 0.000 0.818 62 E CB -0.026 29.669 29.700 -0.008 0.000 0.758 62 E HN 0.227 nan 8.360 nan 0.000 0.467 63 L N 0.984 122.196 121.223 -0.018 0.000 2.127 63 L HA -0.206 4.134 4.340 -0.001 0.000 0.211 63 L C 2.687 179.581 176.870 0.040 0.000 1.089 63 L CA 1.305 56.119 54.840 -0.042 0.000 0.757 63 L CB -0.405 41.531 42.059 -0.204 0.000 0.899 63 L HN 0.156 nan 8.230 nan 0.000 0.434 64 K N 0.897 121.310 120.400 0.022 0.000 2.152 64 K HA -0.174 4.146 4.320 -0.001 0.000 0.206 64 K C 1.617 178.240 176.600 0.038 0.000 1.048 64 K CA 1.221 57.523 56.287 0.024 0.000 0.933 64 K CB -0.028 32.481 32.500 0.015 0.000 0.721 64 K HN 0.357 nan 8.250 nan 0.000 0.447 65 L N 0.955 122.210 121.223 0.052 0.000 2.629 65 L HA 0.069 4.408 4.340 -0.001 0.000 0.230 65 L C 1.506 178.429 176.870 0.088 0.000 1.151 65 L CA -0.462 54.406 54.840 0.047 0.000 0.924 65 L CB -0.332 41.738 42.059 0.018 0.000 1.137 65 L HN 0.117 nan 8.230 nan 0.000 0.457 66 F N 1.627 121.567 119.950 -0.015 0.000 2.065 66 F HA -0.265 4.262 4.527 -0.000 0.000 0.298 66 F C 2.017 177.905 175.800 0.148 0.000 1.112 66 F CA 1.818 59.853 58.000 0.059 0.000 1.212 66 F CB -0.092 38.932 39.000 0.042 0.000 0.975 66 F HN -0.007 nan 8.300 nan 0.000 0.476 67 L N -0.286 120.920 121.223 -0.028 0.000 2.275 67 L HA -0.192 4.148 4.340 -0.001 0.000 0.215 67 L C 2.198 179.151 176.870 0.137 0.000 1.119 67 L CA 0.994 55.829 54.840 -0.008 0.000 0.790 67 L CB -0.794 41.248 42.059 -0.029 0.000 0.919 67 L HN 0.255 nan 8.230 nan 0.000 0.443 68 Q N -0.170 119.662 119.800 0.054 0.000 2.500 68 Q HA -0.091 4.248 4.340 -0.001 0.000 0.213 68 Q C 1.561 177.560 176.000 -0.002 0.000 0.974 68 Q CA 0.481 56.308 55.803 0.039 0.000 0.918 68 Q CB -0.065 28.680 28.738 0.012 0.000 0.980 68 Q HN 0.549 nan 8.270 nan 0.000 0.505 69 N N -0.380 118.285 118.700 -0.059 0.000 2.396 69 N HA -0.063 4.677 4.740 -0.001 0.000 0.180 69 N C 0.885 176.253 175.510 -0.236 0.000 1.028 69 N CA 1.007 53.923 53.050 -0.223 0.000 0.893 69 N CB 0.128 38.387 38.487 -0.380 0.000 0.967 69 N HN 0.261 nan 8.380 nan 0.000 0.440 70 F N 0.372 120.390 119.950 0.114 0.000 2.437 70 F HA 0.256 4.783 4.527 -0.001 0.000 0.288 70 F C 0.967 176.843 175.800 0.127 0.000 1.085 70 F CA 0.244 58.381 58.000 0.228 0.000 1.430 70 F CB 0.498 39.647 39.000 0.248 0.000 1.120 70 F HN -0.246 nan 8.300 nan 0.000 0.556 71 K N -0.260 120.285 120.400 0.242 0.000 2.553 71 K HA 0.565 4.885 4.320 -0.001 0.000 0.250 71 K C 0.341 176.987 176.600 0.076 0.000 0.953 71 K CA -0.243 56.125 56.287 0.136 0.000 0.800 71 K CB 1.828 34.413 32.500 0.142 0.000 1.243 71 K HN -0.054 nan 8.250 nan 0.000 0.435 72 A N 2.830 125.672 122.820 0.037 0.000 1.940 72 A HA -0.175 4.144 4.320 -0.001 0.000 0.219 72 A C 0.970 178.567 177.584 0.021 0.000 1.176 72 A CA 2.160 54.205 52.037 0.014 0.000 0.631 72 A CB -0.457 18.542 19.000 -0.002 0.000 0.814 72 A HN 0.873 nan 8.150 nan 0.000 0.446 73 D N -0.690 119.728 120.400 0.031 0.000 2.388 73 D HA 0.468 5.107 4.640 -0.001 0.000 0.221 73 D C 0.472 176.794 176.300 0.038 0.000 1.133 73 D CA 0.262 54.278 54.000 0.028 0.000 0.831 73 D CB -0.641 40.173 40.800 0.024 0.000 0.962 73 D HN 0.397 nan 8.370 nan 0.000 0.502 74 A N 1.176 124.027 122.820 0.051 0.000 2.448 74 A HA 0.344 4.663 4.320 -0.001 0.000 0.239 74 A C 0.873 178.480 177.584 0.038 0.000 1.080 74 A CA -0.582 51.489 52.037 0.057 0.000 0.779 74 A CB 0.182 19.232 19.000 0.084 0.000 1.026 74 A HN 0.462 nan 8.150 nan 0.000 0.499 75 R N 0.888 121.409 120.500 0.035 0.000 2.738 75 R HA 0.494 4.834 4.340 -0.001 0.000 0.268 75 R C 0.176 176.483 176.300 0.012 0.000 1.062 75 R CA 0.112 56.226 56.100 0.024 0.000 1.158 75 R CB 0.359 30.675 30.300 0.027 0.000 1.046 75 R HN 0.761 nan 8.270 nan 0.000 0.493 76 A N 3.457 126.282 122.820 0.009 0.000 2.371 76 A HA 0.299 4.619 4.320 -0.001 0.000 0.257 76 A C 0.308 177.886 177.584 -0.010 0.000 1.089 76 A CA -0.799 51.239 52.037 0.003 0.000 0.794 76 A CB 0.290 19.295 19.000 0.008 0.000 1.029 76 A HN 0.670 nan 8.150 nan 0.000 0.488 77 L N 1.385 122.590 121.223 -0.030 0.000 2.467 77 L HA 0.234 4.573 4.340 -0.001 0.000 0.270 77 L C 1.485 178.359 176.870 0.007 0.000 1.205 77 L CA -0.233 54.581 54.840 -0.043 0.000 0.828 77 L CB 0.554 42.558 42.059 -0.092 0.000 1.101 77 L HN 0.967 nan 8.230 nan 0.000 0.479 78 T N -2.845 111.726 114.554 0.028 0.000 2.788 78 T HA 0.070 4.419 4.350 -0.001 0.000 0.287 78 T C 0.719 175.446 174.700 0.045 0.000 1.007 78 T CA -0.763 61.359 62.100 0.037 0.000 1.005 78 T CB 0.952 69.846 68.868 0.044 0.000 1.012 78 T HN 0.511 nan 8.240 nan 0.000 0.530 79 D N 1.164 121.588 120.400 0.039 0.000 2.178 79 D HA 0.013 4.653 4.640 -0.001 0.000 0.201 79 D C 2.291 178.624 176.300 0.054 0.000 0.980 79 D CA 1.508 55.532 54.000 0.041 0.000 0.842 79 D CB -0.908 39.911 40.800 0.031 0.000 0.948 79 D HN 0.813 nan 8.370 nan 0.000 0.472 80 G N 0.803 109.637 108.800 0.057 0.000 2.418 80 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.217 80 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.217 80 G C 1.566 176.524 174.900 0.096 0.000 1.158 80 G CA 0.566 45.705 45.100 0.065 0.000 0.771 80 G HN 0.291 nan 8.290 nan 0.000 0.545 81 E N -0.142 120.129 120.200 0.118 0.000 2.072 81 E HA -0.095 4.255 4.350 -0.001 0.000 0.190 81 E C 2.942 179.675 176.600 0.223 0.000 0.982 81 E CA 1.492 58.005 56.400 0.190 0.000 0.803 81 E CB -0.170 29.649 29.700 0.198 0.000 0.755 81 E HN 0.579 nan 8.360 nan 0.000 0.453 82 T N -0.401 114.242 114.554 0.149 0.000 2.857 82 T HA -0.114 4.236 4.350 -0.001 0.000 0.266 82 T C 1.887 176.663 174.700 0.127 0.000 1.048 82 T CA 1.028 63.210 62.100 0.137 0.000 1.139 82 T CB -0.062 68.842 68.868 0.059 0.000 0.874 82 T HN -0.044 nan 8.240 nan 0.000 0.455 83 K N 0.663 121.123 120.400 0.101 0.000 2.032 83 K HA -0.127 4.193 4.320 -0.001 0.000 0.209 83 K C 2.473 179.138 176.600 0.109 0.000 1.048 83 K CA 1.817 58.154 56.287 0.083 0.000 0.927 83 K CB -0.516 32.022 32.500 0.064 0.000 0.712 83 K HN 0.369 nan 8.250 nan 0.000 0.441 84 T N 1.069 115.708 114.554 0.141 0.000 2.674 84 T HA -0.152 4.198 4.350 -0.001 0.000 0.265 84 T C 1.430 176.254 174.700 0.207 0.000 1.039 84 T CA 1.227 63.422 62.100 0.158 0.000 1.150 84 T CB -0.368 68.596 68.868 0.159 0.000 0.864 84 T HN 0.177 nan 8.240 nan 0.000 0.427 85 F N 1.878 121.863 119.950 0.060 0.000 2.065 85 F HA -0.083 4.444 4.527 -0.001 0.000 0.298 85 F C 2.117 177.856 175.800 -0.101 0.000 1.112 85 F CA 0.763 58.730 58.000 -0.055 0.000 1.212 85 F CB -1.157 37.852 39.000 0.015 0.000 0.975 85 F HN 0.064 nan 8.300 nan 0.000 0.476 86 L N 0.882 122.185 121.223 0.134 0.000 2.017 86 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 86 L C 2.297 179.194 176.870 0.046 0.000 1.073 86 L CA 1.977 56.831 54.840 0.025 0.000 0.745 86 L CB -0.955 41.109 42.059 0.007 0.000 0.894 86 L HN 0.067 nan 8.230 nan 0.000 0.432 87 K N -0.528 119.908 120.400 0.060 0.000 2.097 87 K HA -0.095 4.224 4.320 -0.001 0.000 0.206 87 K C 2.056 178.681 176.600 0.043 0.000 1.049 87 K CA 1.290 57.606 56.287 0.049 0.000 0.933 87 K CB -0.392 32.141 32.500 0.054 0.000 0.717 87 K HN 0.489 nan 8.250 nan 0.000 0.442 88 A N 0.936 123.776 122.820 0.034 0.000 1.929 88 A HA -0.034 4.285 4.320 -0.001 0.000 0.216 88 A C 2.318 179.901 177.584 -0.001 0.000 1.176 88 A CA 1.735 53.773 52.037 0.003 0.000 0.628 88 A CB -0.678 18.264 19.000 -0.096 0.000 0.816 88 A HN 0.417 nan 8.150 nan 0.000 0.444 89 G N -1.120 107.690 108.800 0.016 0.000 2.662 89 G HA2 0.061 4.020 3.960 -0.001 0.000 0.212 89 G HA3 0.061 4.020 3.960 -0.001 0.000 0.212 89 G C 0.321 175.257 174.900 0.061 0.000 1.141 89 G CA 0.717 45.851 45.100 0.057 0.000 0.797 89 G HN 0.421 nan 8.290 nan 0.000 0.531 90 D N 1.206 121.636 120.400 0.050 0.000 2.551 90 D HA 0.169 4.808 4.640 -0.001 0.000 0.223 90 D C 2.013 178.337 176.300 0.041 0.000 1.144 90 D CA 0.260 54.291 54.000 0.051 0.000 1.025 90 D CB 0.367 41.192 40.800 0.041 0.000 1.085 90 D HN 0.160 nan 8.370 nan 0.000 0.506 91 S N 2.019 117.744 115.700 0.042 0.000 2.423 91 S HA -0.192 4.278 4.470 -0.001 0.000 0.231 91 S C 1.125 175.741 174.600 0.027 0.000 1.014 91 S CA 0.941 59.160 58.200 0.031 0.000 0.965 91 S CB -0.043 63.173 63.200 0.027 0.000 0.785 91 S HN 0.451 nan 8.310 nan 0.000 0.495 92 D N -0.481 119.938 120.400 0.031 0.000 2.392 92 D HA 0.339 4.978 4.640 -0.001 0.000 0.206 92 D C 1.463 177.771 176.300 0.014 0.000 1.046 92 D CA 0.621 54.635 54.000 0.023 0.000 0.865 92 D CB -0.534 40.283 40.800 0.029 0.000 0.969 92 D HN 0.602 nan 8.370 nan 0.000 0.509 93 G N 1.435 110.244 108.800 0.015 0.000 2.159 93 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.227 93 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.227 93 G C 0.592 175.488 174.900 -0.006 0.000 0.986 93 G CA 0.366 45.469 45.100 0.006 0.000 0.651 93 G HN 0.461 nan 8.290 nan 0.000 0.523 94 D N 0.348 120.739 120.400 -0.015 0.000 2.363 94 D HA 0.345 4.984 4.640 -0.001 0.000 0.226 94 D C 1.865 178.141 176.300 -0.041 0.000 1.020 94 D CA 0.909 54.881 54.000 -0.047 0.000 0.892 94 D CB -0.602 40.139 40.800 -0.099 0.000 0.900 94 D HN 1.658 nan 8.370 nan 0.000 0.531 95 G N -0.382 108.411 108.800 -0.012 0.000 2.175 95 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.244 95 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.244 95 G C 0.144 175.051 174.900 0.012 0.000 0.982 95 G CA 0.219 45.316 45.100 -0.004 0.000 0.641 95 G HN 0.538 nan 8.290 nan 0.000 0.527 96 K N -0.791 119.629 120.400 0.034 0.000 2.466 96 K HA 0.761 5.080 4.320 -0.001 0.000 0.260 96 K C -0.686 176.011 176.600 0.162 0.000 1.011 96 K CA -1.036 55.309 56.287 0.097 0.000 0.871 96 K CB 2.081 34.654 32.500 0.122 0.000 1.404 96 K HN 0.078 nan 8.250 nan 0.000 0.450 97 I N 1.763 122.461 120.570 0.214 0.000 2.354 97 I HA 0.307 4.476 4.170 -0.001 0.000 0.286 97 I C 0.385 176.693 176.117 0.317 0.000 1.007 97 I CA -0.425 61.019 61.300 0.240 0.000 1.167 97 I CB 1.553 39.683 38.000 0.216 0.000 1.320 97 I HN 0.697 nan 8.210 nan 0.000 0.458 98 G N 3.590 112.512 108.800 0.202 0.000 2.557 98 G HA2 0.329 4.288 3.960 -0.001 0.000 0.302 98 G HA3 0.329 4.288 3.960 -0.001 0.000 0.302 98 G C 0.772 175.259 174.900 -0.689 0.000 1.311 98 G CA -0.446 44.538 45.100 -0.192 0.000 1.030 98 G HN 0.389 nan 8.290 nan 0.000 0.509 99 V N -0.294 118.979 119.914 -1.069 0.000 2.407 99 V HA -0.118 4.001 4.120 -0.001 0.000 0.248 99 V C 2.277 178.119 176.094 -0.419 0.000 1.055 99 V CA 2.779 64.374 62.300 -1.175 0.000 1.049 99 V CB -0.523 30.900 31.823 -0.667 0.000 0.662 99 V HN 0.646 nan 8.190 nan 0.000 0.455 100 D N 0.023 120.282 120.400 -0.236 0.000 2.097 100 D HA -0.148 4.492 4.640 -0.001 0.000 0.195 100 D C 1.954 178.227 176.300 -0.045 0.000 0.989 100 D CA 1.658 55.604 54.000 -0.089 0.000 0.827 100 D CB -0.399 40.379 40.800 -0.037 0.000 0.966 100 D HN 0.494 nan 8.370 nan 0.000 0.456 101 D N -0.081 120.305 120.400 -0.023 0.000 2.104 101 D HA -0.165 4.475 4.640 -0.001 0.000 0.194 101 D C 1.906 178.242 176.300 0.061 0.000 0.994 101 D CA 0.546 54.566 54.000 0.033 0.000 0.830 101 D CB -0.443 40.404 40.800 0.078 0.000 0.959 101 D HN 0.378 nan 8.370 nan 0.000 0.452 102 W N 1.882 123.085 121.300 -0.162 0.000 2.333 102 W HA -0.220 4.440 4.660 -0.000 0.000 0.316 102 W C 1.785 178.243 176.519 -0.103 0.000 1.215 102 W CA 1.969 59.260 57.345 -0.091 0.000 1.278 102 W CB -0.643 28.716 29.460 -0.167 0.000 1.154 102 W HN -0.048 nan 8.180 nan 0.000 0.486 103 T N 1.598 116.168 114.554 0.026 0.000 2.720 103 T HA -0.172 4.177 4.350 -0.001 0.000 0.268 103 T C 2.082 176.700 174.700 -0.137 0.000 1.037 103 T CA 2.367 64.426 62.100 -0.069 0.000 1.144 103 T CB -0.781 68.097 68.868 0.015 0.000 0.864 103 T HN 0.261 nan 8.240 nan 0.000 0.444 104 A N 1.016 123.786 122.820 -0.084 0.000 1.930 104 A HA 0.037 4.356 4.320 -0.001 0.000 0.217 104 A C 2.229 179.758 177.584 -0.091 0.000 1.175 104 A CA 1.120 53.116 52.037 -0.068 0.000 0.627 104 A CB -0.714 18.268 19.000 -0.030 0.000 0.815 104 A HN 0.398 nan 8.150 nan 0.000 0.443 105 L N -0.068 121.087 121.223 -0.113 0.000 1.994 105 L HA -0.096 4.244 4.340 -0.001 0.000 0.208 105 L C 2.401 179.162 176.870 -0.183 0.000 1.071 105 L CA 1.945 56.733 54.840 -0.087 0.000 0.745 105 L CB -0.608 41.434 42.059 -0.030 0.000 0.892 105 L HN 0.145 nan 8.230 nan 0.000 0.431 106 V N -0.098 119.506 119.914 -0.516 0.000 2.332 106 V HA -0.247 3.873 4.120 -0.001 0.000 0.248 106 V C 2.307 178.207 176.094 -0.322 0.000 1.055 106 V CA 1.791 63.649 62.300 -0.737 0.000 1.038 106 V CB -0.719 30.460 31.823 -1.074 0.000 0.651 106 V HN 0.416 nan 8.190 nan 0.000 0.450 107 K N -0.224 120.043 120.400 -0.222 0.000 2.404 107 K HA 0.371 4.690 4.320 -0.001 0.000 0.194 107 K C 0.661 177.218 176.600 -0.071 0.000 1.023 107 K CA 0.401 56.613 56.287 -0.124 0.000 1.094 107 K CB 0.197 32.637 32.500 -0.100 0.000 0.841 107 K HN 0.468 nan 8.250 nan 0.000 0.523 108 A N 0.000 122.786 122.820 -0.057 0.000 2.254 108 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 108 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 108 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486