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 2cdv_1_A DATA FIRST_RESID 1 DATA SEQUENCE APKAPADGLK MDKTKQPVVF NHSTHKAVKC GDCHHPVNGK ENYQKCATAG DATA SEQUENCE CHDNMDKKDK SAKGYYHAMH DKGTKFKSCV GCHLETAGAD AAKKKELTGC DATA SEQUENCE KGSKCHS 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 0.000 177.471 177.584 -0.188 0.000 1.274 1 A CA 0.000 51.959 52.037 -0.130 0.000 0.836 1 A CB 0.000 18.947 19.000 -0.088 0.000 0.831 2 P HA 0.545 nan 4.420 nan 0.000 0.273 2 P C -0.856 176.275 177.300 -0.281 0.000 1.250 2 P CA -0.032 62.828 63.100 -0.400 0.000 0.793 2 P CB 0.624 31.813 31.700 -0.853 0.000 1.011 3 K N -0.137 120.116 120.400 -0.245 0.000 2.324 3 K HA 0.598 4.918 4.320 -0.001 0.000 0.253 3 K C -0.518 175.967 176.600 -0.192 0.000 0.932 3 K CA -0.794 55.392 56.287 -0.169 0.000 0.799 3 K CB 2.296 34.720 32.500 -0.128 0.000 1.154 3 K HN 0.602 nan 8.250 nan 0.000 0.425 4 A N 4.086 126.807 122.820 -0.166 0.000 2.488 4 A HA 0.287 4.606 4.320 -0.001 0.000 0.249 4 A C -2.088 175.327 177.584 -0.282 0.000 1.083 4 A CA -0.839 51.022 52.037 -0.293 0.000 0.768 4 A CB -0.584 18.311 19.000 -0.175 0.000 1.017 4 A HN 0.412 nan 8.150 nan 0.000 0.496 5 P HA 0.434 nan 4.420 nan 0.000 0.277 5 P C -0.035 177.225 177.300 -0.066 0.000 1.276 5 P CA -0.278 62.729 63.100 -0.155 0.000 0.788 5 P CB 0.467 32.123 31.700 -0.074 0.000 1.114 6 A N 0.462 123.289 122.820 0.012 0.000 2.386 6 A HA 0.196 4.516 4.320 -0.001 0.000 0.248 6 A C 0.219 177.867 177.584 0.107 0.000 1.082 6 A CA -0.299 51.767 52.037 0.048 0.000 0.789 6 A CB -0.519 18.500 19.000 0.033 0.000 1.025 6 A HN 0.496 nan 8.150 nan 0.000 0.490 7 D N 0.055 120.508 120.400 0.088 0.000 2.341 7 D HA 0.332 4.972 4.640 -0.001 0.000 0.235 7 D C 1.361 177.703 176.300 0.071 0.000 1.265 7 D CA 1.833 55.878 54.000 0.075 0.000 0.888 7 D CB 0.175 40.992 40.800 0.029 0.000 1.192 7 D HN 1.246 nan 8.370 nan 0.000 0.462 8 G N -0.364 108.469 108.800 0.055 0.000 2.147 8 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.244 8 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.244 8 G C 0.255 175.206 174.900 0.086 0.000 1.005 8 G CA 0.124 45.258 45.100 0.057 0.000 0.713 8 G HN 0.442 nan 8.290 nan 0.000 0.515 9 L N 0.110 121.412 121.223 0.131 0.000 2.416 9 L HA 0.502 4.841 4.340 -0.001 0.000 0.272 9 L C 0.632 177.587 176.870 0.142 0.000 1.161 9 L CA -0.127 54.808 54.840 0.159 0.000 0.845 9 L CB 0.469 42.683 42.059 0.258 0.000 1.119 9 L HN 0.105 nan 8.230 nan 0.000 0.464 10 K N 5.783 126.251 120.400 0.115 0.000 2.235 10 K HA 0.420 4.739 4.320 -0.001 0.000 0.266 10 K C -0.966 175.698 176.600 0.106 0.000 0.980 10 K CA -0.412 55.936 56.287 0.102 0.000 0.849 10 K CB 1.483 34.031 32.500 0.080 0.000 1.098 10 K HN 0.598 nan 8.250 nan 0.000 0.445 11 M N 3.940 123.608 119.600 0.114 0.000 2.069 11 M HA 0.095 4.575 4.480 -0.001 0.000 0.349 11 M C -0.449 175.933 176.300 0.137 0.000 1.194 11 M CA -0.294 55.084 55.300 0.129 0.000 1.081 11 M CB 0.639 33.311 32.600 0.120 0.000 1.500 11 M HN 0.501 nan 8.290 nan 0.000 0.438 12 D N 0.958 121.426 120.400 0.114 0.000 2.740 12 D HA 0.089 4.729 4.640 -0.001 0.000 0.301 12 D C 0.533 176.871 176.300 0.065 0.000 1.408 12 D CA -0.322 53.735 54.000 0.094 0.000 0.808 12 D CB 0.199 41.042 40.800 0.071 0.000 1.128 12 D HN 0.189 nan 8.370 nan 0.000 0.465 13 K N 0.279 120.708 120.400 0.049 0.000 2.365 13 K HA 0.025 4.345 4.320 -0.001 0.000 0.199 13 K C 1.035 177.645 176.600 0.016 0.000 1.045 13 K CA 0.858 57.114 56.287 -0.052 0.000 0.962 13 K CB -0.005 32.296 32.500 -0.331 0.000 0.759 13 K HN 0.556 nan 8.250 nan 0.000 0.469 14 T N -3.003 111.615 114.554 0.106 0.000 2.888 14 T HA 0.332 4.682 4.350 -0.001 0.000 0.288 14 T C 0.695 175.461 174.700 0.111 0.000 1.063 14 T CA -0.884 61.294 62.100 0.130 0.000 1.010 14 T CB 1.998 71.002 68.868 0.228 0.000 1.214 14 T HN -0.211 nan 8.240 nan 0.000 0.533 15 K N 0.093 120.549 120.400 0.094 0.000 2.525 15 K HA 0.085 4.404 4.320 -0.001 0.000 0.192 15 K C 0.264 176.917 176.600 0.088 0.000 1.029 15 K CA 0.397 56.728 56.287 0.073 0.000 1.029 15 K CB 0.171 32.700 32.500 0.048 0.000 0.814 15 K HN 0.430 nan 8.250 nan 0.000 0.503 16 Q N 1.007 120.885 119.800 0.129 0.000 2.851 16 Q HA 0.225 4.564 4.340 -0.001 0.000 0.331 16 Q C -2.549 173.606 176.000 0.258 0.000 0.979 16 Q CA -1.758 54.145 55.803 0.168 0.000 0.955 16 Q CB 1.214 30.011 28.738 0.099 0.000 1.298 16 Q HN 0.119 nan 8.270 nan 0.000 0.432 17 P HA 0.175 nan 4.420 nan 0.000 0.272 17 P C -0.273 177.113 177.300 0.144 0.000 1.223 17 P CA -0.190 63.007 63.100 0.162 0.000 0.784 17 P CB 1.288 33.060 31.700 0.119 0.000 0.923 18 V N 2.389 122.366 119.914 0.105 0.000 2.709 18 V HA 0.255 4.374 4.120 -0.001 0.000 0.308 18 V C 0.082 176.220 176.094 0.073 0.000 1.062 18 V CA -0.873 61.454 62.300 0.046 0.000 0.901 18 V CB 2.418 34.222 31.823 -0.031 0.000 1.003 18 V HN 0.240 nan 8.190 nan 0.000 0.425 19 V N 4.535 124.485 119.914 0.061 0.000 2.407 19 V HA 0.412 4.532 4.120 -0.001 0.000 0.278 19 V C -0.558 175.593 176.094 0.095 0.000 1.037 19 V CA -0.299 62.048 62.300 0.077 0.000 0.900 19 V CB 1.225 33.075 31.823 0.045 0.000 0.983 19 V HN 0.694 nan 8.190 nan 0.000 0.459 20 F N 5.612 125.555 119.950 -0.011 0.000 2.444 20 F HA 0.569 5.095 4.527 -0.001 0.000 0.342 20 F C 0.115 175.911 175.800 -0.008 0.000 1.121 20 F CA -0.553 57.414 58.000 -0.055 0.000 0.997 20 F CB 1.218 40.134 39.000 -0.140 0.000 1.130 20 F HN 0.448 nan 8.300 nan 0.000 0.454 21 N N 5.053 123.277 118.700 -0.792 0.000 2.392 21 N HA 0.144 4.883 4.740 -0.001 0.000 0.283 21 N C 0.138 175.276 175.510 -0.619 0.000 1.003 21 N CA -0.423 52.359 53.050 -0.447 0.000 0.892 21 N CB 1.345 39.715 38.487 -0.195 0.000 1.193 21 N HN 0.792 nan 8.380 nan 0.000 0.487 22 H N 0.370 119.313 119.070 -0.211 0.000 2.428 22 H HA -0.088 4.468 4.556 -0.000 0.000 0.296 22 H C 2.007 177.364 175.328 0.048 0.000 1.062 22 H CA 1.837 57.896 56.048 0.017 0.000 1.350 22 H CB 0.424 30.278 29.762 0.154 0.000 1.403 22 H HN 0.598 nan 8.280 nan 0.000 0.533 23 S N -0.097 115.664 115.700 0.101 0.000 2.423 23 S HA -0.154 4.316 4.470 -0.001 0.000 0.231 23 S C 2.029 176.620 174.600 -0.015 0.000 1.014 23 S CA 1.395 59.623 58.200 0.047 0.000 0.965 23 S CB -0.569 62.643 63.200 0.020 0.000 0.785 23 S HN 0.571 nan 8.310 nan 0.000 0.495 24 T N -2.292 112.215 114.554 -0.078 0.000 3.100 24 T HA 0.192 4.542 4.350 -0.001 0.000 0.253 24 T C 0.521 174.966 174.700 -0.424 0.000 1.118 24 T CA 0.345 62.304 62.100 -0.236 0.000 1.058 24 T CB -0.481 68.199 68.868 -0.313 0.000 0.953 24 T HN 0.638 nan 8.240 nan 0.000 0.515 25 H N -0.151 118.878 119.070 -0.068 0.000 2.475 25 H HA 0.466 5.022 4.556 -0.001 0.000 0.276 25 H C 1.535 176.902 175.328 0.064 0.000 1.126 25 H CA -0.540 55.516 56.048 0.012 0.000 1.023 25 H CB 0.391 30.196 29.762 0.071 0.000 1.669 25 H HN 0.234 nan 8.280 nan 0.000 0.573 26 K N 0.773 121.235 120.400 0.103 0.000 2.209 26 K HA -0.030 4.290 4.320 -0.001 0.000 0.204 26 K C 1.935 178.585 176.600 0.083 0.000 1.048 26 K CA 0.957 57.304 56.287 0.101 0.000 0.940 26 K CB 0.131 32.666 32.500 0.058 0.000 0.729 26 K HN 0.314 nan 8.250 nan 0.000 0.451 27 A N 0.828 123.683 122.820 0.057 0.000 2.209 27 A HA 0.026 4.346 4.320 -0.001 0.000 0.212 27 A C 0.693 178.322 177.584 0.075 0.000 1.158 27 A CA 0.409 52.475 52.037 0.048 0.000 0.742 27 A CB 0.202 19.212 19.000 0.016 0.000 0.790 27 A HN -0.001 nan 8.150 nan 0.000 0.472 28 V N 0.480 120.463 119.914 0.115 0.000 2.483 28 V HA 0.207 4.326 4.120 -0.001 0.000 0.295 28 V C 0.327 176.500 176.094 0.133 0.000 1.035 28 V CA -0.933 61.443 62.300 0.127 0.000 0.896 28 V CB 1.656 33.584 31.823 0.176 0.000 0.986 28 V HN 0.418 nan 8.190 nan 0.000 0.447 29 K N 2.106 122.573 120.400 0.113 0.000 2.350 29 K HA 0.109 4.428 4.320 -0.001 0.000 0.279 29 K C 1.073 177.758 176.600 0.142 0.000 1.027 29 K CA -0.389 55.969 56.287 0.118 0.000 0.969 29 K CB 0.629 33.187 32.500 0.096 0.000 0.954 29 K HN 0.887 nan 8.250 nan 0.000 0.474 30 C N 2.917 122.329 119.300 0.187 0.000 2.385 30 C HA -0.167 4.292 4.460 -0.001 0.000 0.275 30 C C 2.384 177.475 174.990 0.169 0.000 1.207 30 C CA 1.336 60.517 59.018 0.273 0.000 1.760 30 C CB -1.309 26.649 27.740 0.363 0.000 2.051 30 C HN 1.077 nan 8.230 nan 0.000 0.467 31 G N 0.014 108.880 108.800 0.110 0.000 2.498 31 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.219 31 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.219 31 G C 1.072 175.966 174.900 -0.010 0.000 1.119 31 G CA 1.004 46.118 45.100 0.023 0.000 0.766 31 G HN 0.523 nan 8.290 nan 0.000 0.552 32 D N -0.411 120.007 120.400 0.030 0.000 2.178 32 D HA -0.032 4.608 4.640 -0.001 0.000 0.202 32 D C 2.244 178.516 176.300 -0.047 0.000 0.974 32 D CA 0.713 54.739 54.000 0.044 0.000 0.841 32 D CB -0.003 40.838 40.800 0.068 0.000 0.953 32 D HN 0.363 nan 8.370 nan 0.000 0.478 33 C N -0.799 118.410 119.300 -0.152 0.000 2.393 33 C HA 0.103 4.562 4.460 -0.001 0.000 0.332 33 C C 1.036 175.735 174.990 -0.486 0.000 1.423 33 C CA -0.298 58.516 59.018 -0.339 0.000 2.097 33 C CB -0.471 26.969 27.740 -0.501 0.000 2.274 33 C HN 0.325 nan 8.230 nan 0.000 0.570 34 H N 2.449 121.322 119.070 -0.328 0.000 2.998 34 H HA 0.171 4.727 4.556 -0.000 0.000 0.241 34 H C 0.141 175.101 175.328 -0.612 0.000 1.852 34 H CA 0.249 55.936 56.048 -0.602 0.000 1.419 34 H CB -0.774 28.408 29.762 -0.967 0.000 1.793 34 H HN 0.716 nan 8.280 nan 0.000 0.553 35 H N 0.174 118.974 119.070 -0.451 0.000 2.603 35 H HA 0.336 4.892 4.556 -0.001 0.000 0.370 35 H C -2.739 172.355 175.328 -0.391 0.000 1.225 35 H CA -2.708 52.989 56.048 -0.585 0.000 1.410 35 H CB 0.017 28.944 29.762 -1.391 0.000 1.495 35 H HN 0.130 nan 8.280 nan 0.000 0.602 36 P HA 0.097 nan 4.420 nan 0.000 0.268 36 P C -0.898 176.467 177.300 0.109 0.000 1.205 36 P CA -0.088 63.017 63.100 0.009 0.000 0.771 36 P CB 0.785 32.545 31.700 0.101 0.000 0.858 37 V N 3.837 123.771 119.914 0.033 0.000 2.623 37 V HA 0.285 4.405 4.120 -0.001 0.000 0.304 37 V C 0.122 176.241 176.094 0.041 0.000 1.054 37 V CA -0.713 61.624 62.300 0.061 0.000 0.882 37 V CB 1.475 33.290 31.823 -0.013 0.000 1.002 37 V HN 0.594 nan 8.190 nan 0.000 0.424 38 N N 3.442 122.176 118.700 0.058 0.000 2.708 38 N HA -0.214 4.526 4.740 -0.001 0.000 0.249 38 N C 1.137 176.671 175.510 0.041 0.000 1.097 38 N CA 1.777 54.853 53.050 0.043 0.000 0.710 38 N CB -0.970 37.533 38.487 0.028 0.000 1.032 38 N HN 1.706 nan 8.380 nan 0.000 0.551 39 G N -1.399 107.433 108.800 0.053 0.000 2.143 39 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.249 39 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.249 39 G C -0.093 174.833 174.900 0.043 0.000 0.981 39 G CA 0.800 45.930 45.100 0.051 0.000 0.665 39 G HN 0.522 nan 8.290 nan 0.000 0.528 40 K N 0.289 120.709 120.400 0.033 0.000 2.468 40 K HA 0.387 4.706 4.320 -0.001 0.000 0.252 40 K C -0.289 176.309 176.600 -0.003 0.000 0.932 40 K CA -0.819 55.485 56.287 0.029 0.000 0.794 40 K CB 1.988 34.505 32.500 0.028 0.000 1.241 40 K HN 0.284 nan 8.250 nan 0.000 0.428 41 E N 1.684 121.886 120.200 0.003 0.000 2.414 41 E HA -0.037 4.312 4.350 -0.001 0.000 0.263 41 E C -0.362 176.159 176.600 -0.133 0.000 1.000 41 E CA 0.154 56.492 56.400 -0.103 0.000 0.914 41 E CB 0.451 30.121 29.700 -0.050 0.000 0.948 41 E HN 0.238 nan 8.360 nan 0.000 0.444 42 N N 2.716 121.218 118.700 -0.330 0.000 2.407 42 N HA 0.098 4.837 4.740 -0.001 0.000 0.277 42 N C -1.083 174.213 175.510 -0.356 0.000 0.995 42 N CA -0.242 52.666 53.050 -0.236 0.000 0.903 42 N CB 0.663 39.017 38.487 -0.220 0.000 1.218 42 N HN 0.455 nan 8.380 nan 0.000 0.487 43 Y N 1.111 121.351 120.300 -0.100 0.000 2.625 43 Y HA 0.217 4.766 4.550 -0.000 0.000 0.285 43 Y C 0.739 176.596 175.900 -0.072 0.000 1.168 43 Y CA -0.319 57.694 58.100 -0.146 0.000 1.250 43 Y CB 0.436 38.741 38.460 -0.260 0.000 1.130 43 Y HN 0.336 nan 8.280 nan 0.000 0.526 44 Q N 0.688 120.510 119.800 0.037 0.000 2.312 44 Q HA 0.193 4.533 4.340 -0.001 0.000 0.236 44 Q C -0.088 175.940 176.000 0.047 0.000 0.965 44 Q CA -0.698 55.124 55.803 0.032 0.000 0.894 44 Q CB 0.977 29.717 28.738 0.003 0.000 1.225 44 Q HN 0.202 nan 8.270 nan 0.000 0.478 45 K N 0.496 120.925 120.400 0.048 0.000 2.489 45 K HA -0.061 4.259 4.320 -0.001 0.000 0.278 45 K C 0.789 177.426 176.600 0.063 0.000 1.000 45 K CA -0.397 55.926 56.287 0.059 0.000 1.012 45 K CB 0.344 32.870 32.500 0.043 0.000 0.903 45 K HN 0.747 nan 8.250 nan 0.000 0.485 46 C N 1.899 121.257 119.300 0.097 0.000 2.403 46 C HA -0.190 4.269 4.460 -0.001 0.000 0.277 46 C C 2.125 177.258 174.990 0.238 0.000 1.248 46 C CA 1.149 60.280 59.018 0.189 0.000 1.762 46 C CB -1.053 26.802 27.740 0.191 0.000 2.014 46 C HN 0.883 nan 8.230 nan 0.000 0.486 47 A N -0.170 122.736 122.820 0.143 0.000 2.337 47 A HA 0.238 4.558 4.320 -0.001 0.000 0.227 47 A C 0.823 178.397 177.584 -0.017 0.000 1.259 47 A CA 0.157 52.207 52.037 0.023 0.000 0.870 47 A CB -0.560 18.288 19.000 -0.253 0.000 0.927 47 A HN 0.534 nan 8.150 nan 0.000 0.497 48 T N 1.942 116.496 114.554 -0.000 0.000 2.934 48 T HA 0.293 4.643 4.350 -0.001 0.000 0.321 48 T C 0.854 175.538 174.700 -0.026 0.000 1.080 48 T CA 0.551 62.641 62.100 -0.016 0.000 1.132 48 T CB 0.412 69.271 68.868 -0.013 0.000 1.039 48 T HN 0.670 nan 8.240 nan 0.000 0.543 49 A N 2.095 124.900 122.820 -0.025 0.000 2.540 49 A HA 0.465 4.785 4.320 -0.001 0.000 0.239 49 A C 1.688 179.255 177.584 -0.029 0.000 1.061 49 A CA 0.235 52.258 52.037 -0.024 0.000 0.758 49 A CB -0.873 18.116 19.000 -0.018 0.000 0.991 49 A HN 1.767 nan 8.150 nan 0.000 0.502 50 G N 0.461 109.242 108.800 -0.030 0.000 2.179 50 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.260 50 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.260 50 G C 0.682 175.540 174.900 -0.071 0.000 0.977 50 G CA 0.589 45.667 45.100 -0.036 0.000 0.641 50 G HN 1.011 nan 8.290 nan 0.000 0.533 51 C N -0.783 118.459 119.300 -0.096 0.000 2.144 51 C HA 0.583 5.042 4.460 -0.001 0.000 0.072 51 C C 1.076 175.881 174.990 -0.307 0.000 2.481 51 C CA -0.262 58.627 59.018 -0.215 0.000 1.786 51 C CB -0.208 27.439 27.740 -0.156 0.000 2.654 51 C HN 0.475 nan 8.230 nan 0.000 0.295 52 H N 1.983 121.121 119.070 0.114 0.000 2.588 52 H HA 0.165 4.721 4.556 -0.001 0.000 0.223 52 H C -0.263 175.154 175.328 0.149 0.000 1.804 52 H CA 0.172 56.325 56.048 0.176 0.000 1.269 52 H CB -0.553 29.368 29.762 0.265 0.000 1.670 52 H HN 0.645 nan 8.280 nan 0.000 0.539 53 D N -0.967 119.496 120.400 0.105 0.000 2.363 53 D HA -0.079 4.561 4.640 -0.001 0.000 0.214 53 D C 0.333 176.669 176.300 0.059 0.000 1.093 53 D CA -0.313 53.713 54.000 0.043 0.000 0.837 53 D CB 0.148 40.947 40.800 -0.001 0.000 0.948 53 D HN 0.038 nan 8.370 nan 0.000 0.507 54 N N 1.118 119.889 118.700 0.119 0.000 2.420 54 N HA 0.081 4.820 4.740 -0.001 0.000 0.249 54 N C 0.477 176.073 175.510 0.142 0.000 1.033 54 N CA -0.219 52.894 53.050 0.106 0.000 0.944 54 N CB 0.784 39.332 38.487 0.102 0.000 1.113 54 N HN -0.075 nan 8.380 nan 0.000 0.502 55 M N 0.931 120.586 119.600 0.092 0.000 2.568 55 M HA 0.053 4.533 4.480 -0.001 0.000 0.226 55 M C -0.078 176.280 176.300 0.097 0.000 1.148 55 M CA 0.062 55.424 55.300 0.104 0.000 1.007 55 M CB -1.127 31.499 32.600 0.044 0.000 1.651 55 M HN 0.457 nan 8.290 nan 0.000 0.488 56 D N 1.963 122.412 120.400 0.081 0.000 2.365 56 D HA 0.046 4.686 4.640 -0.001 0.000 0.237 56 D C 1.325 177.654 176.300 0.048 0.000 1.190 56 D CA 0.009 54.035 54.000 0.044 0.000 0.867 56 D CB 0.852 41.667 40.800 0.025 0.000 1.050 56 D HN 0.275 nan 8.370 nan 0.000 0.491 57 K N 2.938 123.334 120.400 -0.006 0.000 2.442 57 K HA -0.155 4.164 4.320 -0.001 0.000 0.199 57 K C 0.713 177.186 176.600 -0.211 0.000 1.044 57 K CA 0.950 57.161 56.287 -0.126 0.000 0.941 57 K CB 0.115 32.407 32.500 -0.346 0.000 0.759 57 K HN 0.306 nan 8.250 nan 0.000 0.472 58 K N 0.802 121.136 120.400 -0.109 0.000 2.379 58 K HA -0.004 4.316 4.320 -0.001 0.000 0.194 58 K C -0.063 176.521 176.600 -0.028 0.000 1.031 58 K CA 0.163 56.398 56.287 -0.086 0.000 1.037 58 K CB 0.092 32.544 32.500 -0.079 0.000 0.824 58 K HN 0.202 nan 8.250 nan 0.000 0.516 59 D N 1.088 121.493 120.400 0.009 0.000 2.350 59 D HA 0.009 4.649 4.640 -0.001 0.000 0.249 59 D C 0.483 176.768 176.300 -0.024 0.000 1.119 59 D CA 0.232 54.234 54.000 0.004 0.000 0.886 59 D CB 0.837 41.659 40.800 0.036 0.000 1.195 59 D HN -0.260 nan 8.370 nan 0.000 0.437 60 K N 1.531 121.856 120.400 -0.125 0.000 2.374 60 K HA 0.112 4.432 4.320 -0.001 0.000 0.202 60 K C 0.316 176.590 176.600 -0.543 0.000 1.040 60 K CA -0.167 55.900 56.287 -0.366 0.000 1.085 60 K CB -0.077 32.301 32.500 -0.203 0.000 0.873 60 K HN 0.525 nan 8.250 nan 0.000 0.539 61 S N -0.083 115.466 115.700 -0.252 0.000 2.596 61 S HA 0.280 4.750 4.470 -0.001 0.000 0.260 61 S C 1.542 176.088 174.600 -0.090 0.000 1.336 61 S CA 0.134 58.248 58.200 -0.142 0.000 0.993 61 S CB 1.333 64.512 63.200 -0.035 0.000 0.923 61 S HN 0.162 nan 8.310 nan 0.000 0.567 62 A N 1.228 124.092 122.820 0.072 0.000 2.024 62 A HA -0.098 4.222 4.320 -0.001 0.000 0.220 62 A C 2.180 179.990 177.584 0.376 0.000 1.164 62 A CA 1.394 53.592 52.037 0.267 0.000 0.643 62 A CB -0.759 18.370 19.000 0.215 0.000 0.806 62 A HN 0.853 nan 8.150 nan 0.000 0.451 63 K N -0.238 120.294 120.400 0.220 0.000 2.211 63 K HA -0.062 4.258 4.320 -0.001 0.000 0.203 63 K C 1.140 177.923 176.600 0.304 0.000 1.050 63 K CA 0.585 56.996 56.287 0.207 0.000 0.945 63 K CB -0.486 32.074 32.500 0.099 0.000 0.732 63 K HN 0.451 nan 8.250 nan 0.000 0.451 64 G N 0.676 109.646 108.800 0.284 0.000 2.299 64 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.256 64 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.256 64 G C 0.265 175.398 174.900 0.388 0.000 1.259 64 G CA -0.119 45.164 45.100 0.306 0.000 0.943 64 G HN 0.239 nan 8.290 nan 0.000 0.479 65 Y N 3.441 123.880 120.300 0.232 0.000 2.163 65 Y HA -0.198 4.352 4.550 -0.001 0.000 0.288 65 Y C 2.393 178.397 175.900 0.173 0.000 1.136 65 Y CA 1.878 60.086 58.100 0.181 0.000 1.147 65 Y CB -0.204 38.354 38.460 0.163 0.000 0.987 65 Y HN 0.674 nan 8.280 nan 0.000 0.509 66 Y N 0.308 120.708 120.300 0.166 0.000 2.114 66 Y HA -0.364 4.186 4.550 -0.000 0.000 0.282 66 Y C 2.737 178.737 175.900 0.167 0.000 1.165 66 Y CA 2.424 60.612 58.100 0.147 0.000 1.148 66 Y CB -1.099 37.426 38.460 0.109 0.000 0.972 66 Y HN 0.427 nan 8.280 nan 0.000 0.504 67 H N 0.028 119.253 119.070 0.259 0.000 2.265 67 H HA -0.214 4.341 4.556 -0.001 0.000 0.295 67 H C 2.171 177.458 175.328 -0.070 0.000 1.084 67 H CA 2.364 58.490 56.048 0.131 0.000 1.261 67 H CB -0.742 29.104 29.762 0.140 0.000 1.360 67 H HN 0.377 nan 8.280 nan 0.000 0.487 68 A N 0.525 123.166 122.820 -0.298 0.000 2.024 68 A HA -0.148 4.172 4.320 -0.001 0.000 0.220 68 A C 2.169 179.436 177.584 -0.529 0.000 1.164 68 A CA 1.911 53.642 52.037 -0.509 0.000 0.643 68 A CB -0.393 18.216 19.000 -0.653 0.000 0.806 68 A HN 0.519 nan 8.150 nan 0.000 0.451 69 M N -1.978 117.290 119.600 -0.554 0.000 2.486 69 M HA 0.103 4.582 4.480 -0.001 0.000 0.264 69 M C 1.180 177.001 176.300 -0.799 0.000 1.125 69 M CA 1.250 56.125 55.300 -0.708 0.000 1.144 69 M CB -0.956 31.129 32.600 -0.859 0.000 1.353 69 M HN 0.597 nan 8.290 nan 0.000 0.466 70 H N -1.074 117.674 119.070 -0.536 0.000 3.205 70 H HA 0.232 4.788 4.556 -0.000 0.000 0.252 70 H C -0.123 175.039 175.328 -0.276 0.000 1.015 70 H CA -0.411 55.366 56.048 -0.452 0.000 1.192 70 H CB 0.590 29.927 29.762 -0.710 0.000 1.474 70 H HN 0.123 nan 8.280 nan 0.000 0.484 71 D N 1.274 121.570 120.400 -0.174 0.000 2.329 71 D HA 0.202 4.842 4.640 -0.001 0.000 0.246 71 D C 0.123 176.360 176.300 -0.106 0.000 1.111 71 D CA -0.004 53.941 54.000 -0.091 0.000 0.941 71 D CB 1.414 42.200 40.800 -0.024 0.000 1.169 71 D HN 0.128 nan 8.370 nan 0.000 0.441 72 K N -0.737 119.643 120.400 -0.034 0.000 2.139 72 K HA 0.512 4.832 4.320 -0.001 0.000 0.243 72 K C 0.718 177.303 176.600 -0.025 0.000 0.983 72 K CA -0.601 55.664 56.287 -0.036 0.000 0.890 72 K CB 1.468 33.962 32.500 -0.010 0.000 1.090 72 K HN 0.524 nan 8.250 nan 0.000 0.445 73 G N 0.878 109.656 108.800 -0.036 0.000 2.153 73 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.252 73 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.252 73 G C 0.139 175.015 174.900 -0.040 0.000 0.994 73 G CA 0.709 45.791 45.100 -0.030 0.000 0.698 73 G HN 0.657 nan 8.290 nan 0.000 0.521 74 T N -2.555 111.954 114.554 -0.074 0.000 2.899 74 T HA 0.578 4.928 4.350 -0.001 0.000 0.284 74 T C 1.321 175.920 174.700 -0.168 0.000 1.004 74 T CA 0.279 62.322 62.100 -0.095 0.000 1.043 74 T CB 2.111 70.875 68.868 -0.172 0.000 1.013 74 T HN 0.291 nan 8.240 nan 0.000 0.518 75 K N -0.017 120.240 120.400 -0.238 0.000 2.103 75 K HA -0.038 4.281 4.320 -0.001 0.000 0.207 75 K C -0.436 175.639 176.600 -0.875 0.000 1.048 75 K CA 1.035 57.004 56.287 -0.530 0.000 0.930 75 K CB -0.124 32.017 32.500 -0.597 0.000 0.716 75 K HN 0.603 nan 8.250 nan 0.000 0.444 76 F N 1.153 121.009 119.950 -0.156 0.000 2.522 76 F HA 0.371 4.897 4.527 -0.001 0.000 0.324 76 F C -0.032 175.679 175.800 -0.148 0.000 1.077 76 F CA -1.124 56.785 58.000 -0.151 0.000 0.944 76 F CB 1.328 40.208 39.000 -0.199 0.000 1.175 76 F HN -0.340 nan 8.300 nan 0.000 0.468 77 K N 1.518 121.933 120.400 0.026 0.000 2.401 77 K HA 0.237 4.556 4.320 -0.001 0.000 0.278 77 K C 0.270 176.807 176.600 -0.105 0.000 1.018 77 K CA -0.197 56.061 56.287 -0.049 0.000 0.981 77 K CB 0.793 33.279 32.500 -0.024 0.000 0.933 77 K HN 0.821 nan 8.250 nan 0.000 0.477 78 S N 1.137 116.733 115.700 -0.173 0.000 2.624 78 S HA 0.047 4.517 4.470 -0.001 0.000 0.263 78 S C 1.540 175.962 174.600 -0.296 0.000 1.287 78 S CA -0.919 57.119 58.200 -0.271 0.000 0.990 78 S CB 0.795 63.799 63.200 -0.327 0.000 0.950 78 S HN 0.727 nan 8.310 nan 0.000 0.561 79 C N 0.569 119.623 119.300 -0.410 0.000 2.359 79 C HA -0.108 4.352 4.460 -0.001 0.000 0.277 79 C C 2.773 177.419 174.990 -0.573 0.000 1.192 79 C CA 0.789 59.486 59.018 -0.535 0.000 1.759 79 C CB -1.931 25.465 27.740 -0.574 0.000 2.038 79 C HN 0.776 nan 8.230 nan 0.000 0.448 80 V N 1.695 121.350 119.914 -0.431 0.000 2.295 80 V HA -0.094 4.026 4.120 -0.001 0.000 0.246 80 V C 2.757 178.777 176.094 -0.124 0.000 1.049 80 V CA 2.416 64.571 62.300 -0.242 0.000 1.024 80 V CB -1.738 29.992 31.823 -0.154 0.000 0.648 80 V HN 0.704 nan 8.190 nan 0.000 0.447 81 G N -1.151 107.564 108.800 -0.140 0.000 2.491 81 G HA2 -0.381 3.578 3.960 -0.001 0.000 0.218 81 G HA3 -0.381 3.578 3.960 -0.001 0.000 0.218 81 G C 1.920 176.799 174.900 -0.036 0.000 1.180 81 G CA 1.369 46.421 45.100 -0.080 0.000 0.774 81 G HN 0.561 nan 8.290 nan 0.000 0.562 82 C N -0.009 119.265 119.300 -0.044 0.000 2.440 82 C HA 0.059 4.519 4.460 -0.001 0.000 0.278 82 C C 2.534 177.611 174.990 0.144 0.000 1.295 82 C CA 1.258 60.303 59.018 0.046 0.000 1.738 82 C CB -1.358 26.420 27.740 0.063 0.000 1.987 82 C HN 0.619 nan 8.230 nan 0.000 0.492 83 H N -0.206 118.851 119.070 -0.021 0.000 2.387 83 H HA -0.082 4.473 4.556 -0.001 0.000 0.299 83 H C 2.308 177.626 175.328 -0.017 0.000 1.090 83 H CA 1.524 57.561 56.048 -0.017 0.000 1.332 83 H CB -0.096 29.653 29.762 -0.021 0.000 1.386 83 H HN 0.434 nan 8.280 nan 0.000 0.516 84 L N 0.811 122.099 121.223 0.110 0.000 2.012 84 L HA -0.221 4.118 4.340 -0.001 0.000 0.210 84 L C 2.375 179.267 176.870 0.036 0.000 1.073 84 L CA 1.458 56.330 54.840 0.054 0.000 0.748 84 L CB -0.264 41.814 42.059 0.031 0.000 0.891 84 L HN 0.373 nan 8.230 nan 0.000 0.431 85 E N -0.949 119.271 120.200 0.035 0.000 2.077 85 E HA -0.193 4.156 4.350 -0.001 0.000 0.193 85 E C 2.041 178.651 176.600 0.016 0.000 0.989 85 E CA 1.744 58.157 56.400 0.021 0.000 0.800 85 E CB -0.071 29.640 29.700 0.019 0.000 0.746 85 E HN 0.464 nan 8.360 nan 0.000 0.452 86 T N 0.787 115.355 114.554 0.023 0.000 2.684 86 T HA -0.183 4.167 4.350 -0.001 0.000 0.267 86 T C 1.983 176.670 174.700 -0.022 0.000 1.036 86 T CA 1.367 63.464 62.100 -0.006 0.000 1.148 86 T CB -0.243 68.614 68.868 -0.019 0.000 0.863 86 T HN 0.255 nan 8.240 nan 0.000 0.436 87 A N 0.667 123.477 122.820 -0.017 0.000 2.015 87 A HA 0.366 4.686 4.320 -0.001 0.000 0.219 87 A C 1.934 179.511 177.584 -0.012 0.000 1.163 87 A CA 1.626 53.650 52.037 -0.021 0.000 0.646 87 A CB -1.339 17.655 19.000 -0.010 0.000 0.806 87 A HN 0.760 nan 8.150 nan 0.000 0.448 88 G N -1.019 107.779 108.800 -0.004 0.000 2.622 88 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.307 88 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.307 88 G C 1.141 176.040 174.900 -0.001 0.000 1.226 88 G CA 1.228 46.327 45.100 -0.002 0.000 0.997 88 G HN 1.620 nan 8.290 nan 0.000 0.551 89 A N -0.021 122.797 122.820 -0.003 0.000 2.345 89 A HA 0.452 4.772 4.320 -0.001 0.000 0.225 89 A C 0.795 178.377 177.584 -0.003 0.000 1.243 89 A CA 1.285 53.321 52.037 -0.001 0.000 0.875 89 A CB -0.019 18.980 19.000 -0.001 0.000 0.929 89 A HN 0.695 nan 8.150 nan 0.000 0.502 90 D N 0.600 120.996 120.400 -0.006 0.000 2.339 90 D HA 0.484 5.123 4.640 -0.001 0.000 0.241 90 D C 1.144 177.441 176.300 -0.005 0.000 1.183 90 D CA 0.484 54.479 54.000 -0.008 0.000 0.859 90 D CB 1.403 42.194 40.800 -0.015 0.000 1.067 90 D HN 0.108 nan 8.370 nan 0.000 0.484 91 A N 4.243 127.061 122.820 -0.003 0.000 1.930 91 A HA -0.003 4.316 4.320 -0.001 0.000 0.217 91 A C 2.100 179.684 177.584 0.000 0.000 1.175 91 A CA 1.626 53.664 52.037 0.001 0.000 0.627 91 A CB -0.522 18.480 19.000 0.003 0.000 0.815 91 A HN 0.645 nan 8.150 nan 0.000 0.443 92 A N -0.120 122.698 122.820 -0.004 0.000 1.865 92 A HA -0.178 4.142 4.320 -0.001 0.000 0.217 92 A C 2.127 179.704 177.584 -0.012 0.000 1.191 92 A CA 1.872 53.905 52.037 -0.007 0.000 0.623 92 A CB -0.403 18.591 19.000 -0.010 0.000 0.826 92 A HN 0.336 nan 8.150 nan 0.000 0.444 93 K N 0.087 120.475 120.400 -0.019 0.000 2.097 93 K HA -0.099 4.221 4.320 -0.001 0.000 0.206 93 K C 1.958 178.546 176.600 -0.020 0.000 1.049 93 K CA 1.406 57.674 56.287 -0.031 0.000 0.933 93 K CB -0.353 32.122 32.500 -0.042 0.000 0.717 93 K HN 0.525 nan 8.250 nan 0.000 0.442 94 K N 0.819 121.217 120.400 -0.004 0.000 2.044 94 K HA -0.165 4.154 4.320 -0.001 0.000 0.210 94 K C 2.169 178.783 176.600 0.023 0.000 1.049 94 K CA 1.046 57.340 56.287 0.013 0.000 0.927 94 K CB -0.057 32.452 32.500 0.015 0.000 0.713 94 K HN -0.032 nan 8.250 nan 0.000 0.443 95 K N 1.575 121.985 120.400 0.017 0.000 1.985 95 K HA -0.180 4.140 4.320 -0.001 0.000 0.210 95 K C 1.984 178.600 176.600 0.027 0.000 1.047 95 K CA 1.490 57.792 56.287 0.025 0.000 0.932 95 K CB -0.236 32.274 32.500 0.016 0.000 0.716 95 K HN 0.184 nan 8.250 nan 0.000 0.439 96 E N 0.105 120.310 120.200 0.008 0.000 2.070 96 E HA -0.175 4.174 4.350 -0.001 0.000 0.197 96 E C 2.031 178.633 176.600 0.003 0.000 1.004 96 E CA 1.387 57.786 56.400 -0.002 0.000 0.805 96 E CB 0.042 29.725 29.700 -0.029 0.000 0.744 96 E HN 0.251 nan 8.360 nan 0.000 0.451 97 L N -1.060 120.162 121.223 -0.001 0.000 2.463 97 L HA 0.058 4.398 4.340 -0.001 0.000 0.219 97 L C 2.151 179.124 176.870 0.172 0.000 1.088 97 L CA 1.081 55.940 54.840 0.032 0.000 0.849 97 L CB 0.397 42.359 42.059 -0.161 0.000 1.012 97 L HN 0.175 nan 8.230 nan 0.000 0.468 98 T N -4.059 110.557 114.554 0.103 0.000 3.058 98 T HA 0.200 4.550 4.350 -0.001 0.000 0.278 98 T C 0.963 175.721 174.700 0.097 0.000 0.974 98 T CA 0.120 62.281 62.100 0.102 0.000 0.893 98 T CB 0.167 69.085 68.868 0.085 0.000 1.138 98 T HN 0.087 nan 8.240 nan 0.000 0.529 99 G N 0.302 109.156 108.800 0.090 0.000 2.414 99 G HA2 0.286 4.246 3.960 -0.001 0.000 0.236 99 G HA3 0.286 4.246 3.960 -0.001 0.000 0.236 99 G C 1.004 175.993 174.900 0.148 0.000 1.293 99 G CA -0.175 44.983 45.100 0.096 0.000 0.869 99 G HN 0.463 nan 8.290 nan 0.000 0.556 100 C N 0.908 120.293 119.300 0.141 0.000 2.468 100 C HA 0.261 4.720 4.460 -0.001 0.000 0.277 100 C C 1.166 176.246 174.990 0.149 0.000 1.400 100 C CA 0.367 59.486 59.018 0.170 0.000 1.770 100 C CB -0.773 27.024 27.740 0.095 0.000 1.905 100 C HN 0.668 nan 8.230 nan 0.000 0.519 101 K N -0.575 119.895 120.400 0.116 0.000 2.502 101 K HA 0.448 4.768 4.320 -0.001 0.000 0.257 101 K C 0.251 176.903 176.600 0.088 0.000 0.938 101 K CA 0.316 56.660 56.287 0.094 0.000 0.819 101 K CB 1.600 34.132 32.500 0.053 0.000 1.333 101 K HN 0.232 nan 8.250 nan 0.000 0.434 102 G N 1.871 110.722 108.800 0.085 0.000 2.225 102 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.267 102 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.267 102 G C -0.124 174.812 174.900 0.060 0.000 1.024 102 G CA 0.966 46.103 45.100 0.062 0.000 0.784 102 G HN 0.811 nan 8.290 nan 0.000 0.507 103 S N -1.897 113.851 115.700 0.080 0.000 2.767 103 S HA 0.688 5.157 4.470 -0.001 0.000 0.300 103 S C 1.135 175.760 174.600 0.042 0.000 1.123 103 S CA -0.093 58.144 58.200 0.061 0.000 0.992 103 S CB 1.649 64.895 63.200 0.077 0.000 1.138 103 S HN 0.151 nan 8.310 nan 0.000 0.550 104 K N -0.625 119.789 120.400 0.023 0.000 2.362 104 K HA 0.060 4.380 4.320 -0.001 0.000 0.200 104 K C 1.645 178.241 176.600 -0.007 0.000 1.046 104 K CA 1.035 57.327 56.287 0.008 0.000 0.952 104 K CB -0.473 32.023 32.500 -0.006 0.000 0.753 104 K HN 0.601 nan 8.250 nan 0.000 0.466 105 C N -0.513 118.763 119.300 -0.039 0.000 2.564 105 C HA 0.075 4.535 4.460 -0.001 0.000 0.281 105 C C 0.715 175.583 174.990 -0.204 0.000 1.314 105 C CA -0.063 58.841 59.018 -0.190 0.000 1.706 105 C CB -0.308 27.216 27.740 -0.360 0.000 2.109 105 C HN 0.362 nan 8.230 nan 0.000 0.502 106 H N 1.047 120.155 119.070 0.063 0.000 2.762 106 H HA 0.325 4.881 4.556 -0.000 0.000 0.310 106 H C 0.148 175.506 175.328 0.050 0.000 1.004 106 H CA -0.125 55.960 56.048 0.063 0.000 1.267 106 H CB 1.180 30.987 29.762 0.076 0.000 1.437 106 H HN 0.422 nan 8.280 nan 0.000 0.498 107 S N 0.000 115.791 115.700 0.151 0.000 2.498 107 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 107 S CA 0.000 58.257 58.200 0.095 0.000 1.107 107 S CB 0.000 63.243 63.200 0.072 0.000 0.593 107 S HN 0.000 nan 8.310 nan 0.000 0.517