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 2ffn_1_A DATA FIRST_RESID 1 DATA SEQUENCE APKAPADGLK MDKTKQPVVF NHSTHKAVKC GDCHHPVNGK EDYQKCATAG 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 0.000 177.455 177.584 -0.215 0.000 1.274 1 A CA 0.000 51.953 52.037 -0.139 0.000 0.836 1 A CB 0.000 18.946 19.000 -0.090 0.000 0.831 2 P HA 0.345 nan 4.420 nan 0.000 0.267 2 P C -0.459 176.649 177.300 -0.320 0.000 1.200 2 P CA 0.136 62.981 63.100 -0.425 0.000 0.772 2 P CB 0.370 31.604 31.700 -0.776 0.000 0.855 3 K N 0.801 121.064 120.400 -0.228 0.000 2.098 3 K HA 0.630 4.949 4.320 -0.001 0.000 0.258 3 K C -0.239 176.253 176.600 -0.180 0.000 0.973 3 K CA -0.882 55.310 56.287 -0.159 0.000 0.898 3 K CB 1.459 33.892 32.500 -0.112 0.000 1.057 3 K HN 0.543 nan 8.250 nan 0.000 0.447 4 A N 3.475 126.205 122.820 -0.149 0.000 2.450 4 A HA 0.241 4.561 4.320 -0.001 0.000 0.255 4 A C -1.762 175.667 177.584 -0.260 0.000 1.096 4 A CA -0.977 50.901 52.037 -0.263 0.000 0.778 4 A CB -0.595 18.316 19.000 -0.149 0.000 1.031 4 A HN 0.501 nan 8.150 nan 0.000 0.494 5 P HA 0.413 nan 4.420 nan 0.000 0.277 5 P C 0.075 177.338 177.300 -0.062 0.000 1.276 5 P CA -0.203 62.805 63.100 -0.153 0.000 0.788 5 P CB 0.500 32.145 31.700 -0.091 0.000 1.114 6 A N 0.711 123.534 122.820 0.004 0.000 2.448 6 A HA 0.128 4.448 4.320 -0.001 0.000 0.239 6 A C 0.353 177.995 177.584 0.097 0.000 1.080 6 A CA -0.137 51.924 52.037 0.039 0.000 0.779 6 A CB -0.596 18.422 19.000 0.030 0.000 1.026 6 A HN 0.516 nan 8.150 nan 0.000 0.499 7 D N -0.347 120.103 120.400 0.083 0.000 2.352 7 D HA 0.393 5.033 4.640 -0.001 0.000 0.238 7 D C 1.347 177.692 176.300 0.075 0.000 1.286 7 D CA 1.534 55.583 54.000 0.082 0.000 0.923 7 D CB 0.227 41.046 40.800 0.032 0.000 1.146 7 D HN 1.213 nan 8.370 nan 0.000 0.471 8 G N -0.407 108.430 108.800 0.062 0.000 2.136 8 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.242 8 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.242 8 G C 0.268 175.222 174.900 0.090 0.000 0.989 8 G CA 0.177 45.313 45.100 0.061 0.000 0.682 8 G HN 0.473 nan 8.290 nan 0.000 0.522 9 L N 0.699 122.005 121.223 0.139 0.000 2.462 9 L HA 0.489 4.828 4.340 -0.001 0.000 0.272 9 L C 0.755 177.713 176.870 0.148 0.000 1.166 9 L CA -0.308 54.631 54.840 0.165 0.000 0.880 9 L CB 0.459 42.675 42.059 0.262 0.000 1.142 9 L HN 0.189 nan 8.230 nan 0.000 0.473 10 K N 6.513 126.980 120.400 0.113 0.000 2.234 10 K HA 0.374 4.694 4.320 -0.001 0.000 0.277 10 K C -0.867 175.794 176.600 0.102 0.000 1.038 10 K CA -0.544 55.803 56.287 0.100 0.000 0.888 10 K CB 0.928 33.475 32.500 0.078 0.000 1.091 10 K HN 0.652 nan 8.250 nan 0.000 0.467 11 M N 4.688 124.353 119.600 0.109 0.000 2.077 11 M HA 0.117 4.597 4.480 -0.001 0.000 0.348 11 M C -0.746 175.628 176.300 0.123 0.000 1.252 11 M CA -0.276 55.095 55.300 0.119 0.000 1.096 11 M CB 0.790 33.464 32.600 0.123 0.000 1.568 11 M HN 0.527 nan 8.290 nan 0.000 0.456 12 D N 1.196 121.653 120.400 0.095 0.000 2.952 12 D HA 0.118 4.757 4.640 -0.001 0.000 0.373 12 D C 0.284 176.602 176.300 0.031 0.000 1.360 12 D CA -0.457 53.588 54.000 0.076 0.000 0.788 12 D CB 0.189 41.025 40.800 0.061 0.000 1.192 12 D HN 0.270 nan 8.370 nan 0.000 0.462 13 K N 0.129 120.525 120.400 -0.006 0.000 2.366 13 K HA 0.038 4.358 4.320 -0.001 0.000 0.198 13 K C 0.989 177.551 176.600 -0.064 0.000 1.044 13 K CA 0.833 57.041 56.287 -0.132 0.000 0.973 13 K CB 0.137 32.347 32.500 -0.483 0.000 0.767 13 K HN 0.553 nan 8.250 nan 0.000 0.475 14 T N -2.685 111.892 114.554 0.038 0.000 2.858 14 T HA 0.336 4.685 4.350 -0.001 0.000 0.285 14 T C 0.638 175.386 174.700 0.080 0.000 1.052 14 T CA -0.883 61.264 62.100 0.077 0.000 1.009 14 T CB 1.840 70.811 68.868 0.170 0.000 1.241 14 T HN -0.176 nan 8.240 nan 0.000 0.542 15 K N 0.177 120.621 120.400 0.073 0.000 2.487 15 K HA 0.114 4.434 4.320 -0.001 0.000 0.192 15 K C 0.254 176.901 176.600 0.078 0.000 1.027 15 K CA 0.256 56.579 56.287 0.061 0.000 1.054 15 K CB 0.194 32.717 32.500 0.038 0.000 0.824 15 K HN 0.387 nan 8.250 nan 0.000 0.510 16 Q N 1.345 121.215 119.800 0.116 0.000 2.815 16 Q HA 0.211 4.551 4.340 -0.001 0.000 0.329 16 Q C -2.548 173.602 176.000 0.251 0.000 1.037 16 Q CA -1.787 54.111 55.803 0.158 0.000 1.002 16 Q CB 0.785 29.567 28.738 0.073 0.000 1.274 16 Q HN 0.136 nan 8.270 nan 0.000 0.452 17 P HA 0.126 nan 4.420 nan 0.000 0.269 17 P C -0.266 177.124 177.300 0.149 0.000 1.209 17 P CA -0.085 63.110 63.100 0.158 0.000 0.776 17 P CB 1.256 33.022 31.700 0.111 0.000 0.876 18 V N 2.670 122.649 119.914 0.109 0.000 2.789 18 V HA 0.251 4.371 4.120 -0.001 0.000 0.311 18 V C 0.164 176.300 176.094 0.069 0.000 1.073 18 V CA -0.884 61.443 62.300 0.045 0.000 0.921 18 V CB 2.434 34.231 31.823 -0.043 0.000 1.009 18 V HN 0.264 nan 8.190 nan 0.000 0.426 19 V N 4.204 124.155 119.914 0.063 0.000 2.439 19 V HA 0.447 4.567 4.120 -0.001 0.000 0.282 19 V C -0.614 175.550 176.094 0.118 0.000 1.039 19 V CA -0.335 62.017 62.300 0.087 0.000 0.913 19 V CB 1.342 33.199 31.823 0.056 0.000 0.983 19 V HN 0.701 nan 8.190 nan 0.000 0.460 20 F N 5.114 125.058 119.950 -0.010 0.000 2.467 20 F HA 0.565 5.091 4.527 -0.001 0.000 0.336 20 F C 0.075 175.878 175.800 0.004 0.000 1.123 20 F CA -0.552 57.419 58.000 -0.047 0.000 0.964 20 F CB 1.340 40.255 39.000 -0.141 0.000 1.136 20 F HN 0.444 nan 8.300 nan 0.000 0.447 21 N N 5.227 123.505 118.700 -0.703 0.000 2.446 21 N HA 0.128 4.868 4.740 -0.001 0.000 0.265 21 N C 0.260 175.411 175.510 -0.599 0.000 0.975 21 N CA -0.374 52.434 53.050 -0.404 0.000 0.928 21 N CB 1.168 39.537 38.487 -0.197 0.000 1.160 21 N HN 0.799 nan 8.380 nan 0.000 0.495 22 H N 0.605 119.544 119.070 -0.219 0.000 2.421 22 H HA -0.124 4.432 4.556 -0.000 0.000 0.298 22 H C 2.013 177.354 175.328 0.022 0.000 1.087 22 H CA 2.051 58.105 56.048 0.010 0.000 1.330 22 H CB 0.377 30.245 29.762 0.176 0.000 1.388 22 H HN 0.593 nan 8.280 nan 0.000 0.526 23 S N -0.294 115.455 115.700 0.082 0.000 2.399 23 S HA -0.175 4.295 4.470 -0.001 0.000 0.231 23 S C 2.070 176.656 174.600 -0.024 0.000 1.022 23 S CA 1.438 59.661 58.200 0.038 0.000 0.983 23 S CB -0.685 62.522 63.200 0.011 0.000 0.803 23 S HN 0.594 nan 8.310 nan 0.000 0.480 24 T N -2.289 112.204 114.554 -0.100 0.000 3.129 24 T HA 0.186 4.536 4.350 -0.001 0.000 0.251 24 T C 0.600 175.077 174.700 -0.372 0.000 1.117 24 T CA 0.422 62.382 62.100 -0.234 0.000 1.034 24 T CB -0.499 68.175 68.868 -0.322 0.000 0.968 24 T HN 0.646 nan 8.240 nan 0.000 0.526 25 H N -0.130 118.889 119.070 -0.085 0.000 2.512 25 H HA 0.438 4.994 4.556 -0.001 0.000 0.276 25 H C 1.577 176.936 175.328 0.052 0.000 1.126 25 H CA -0.445 55.598 56.048 -0.009 0.000 1.060 25 H CB 0.451 30.226 29.762 0.022 0.000 1.646 25 H HN 0.246 nan 8.280 nan 0.000 0.571 26 K N 0.582 121.045 120.400 0.104 0.000 2.280 26 K HA -0.005 4.315 4.320 -0.001 0.000 0.202 26 K C 1.906 178.557 176.600 0.084 0.000 1.047 26 K CA 0.915 57.265 56.287 0.104 0.000 0.942 26 K CB 0.175 32.714 32.500 0.064 0.000 0.739 26 K HN 0.266 nan 8.250 nan 0.000 0.457 27 A N 1.087 123.941 122.820 0.057 0.000 2.209 27 A HA 0.028 4.347 4.320 -0.001 0.000 0.212 27 A C 0.798 178.423 177.584 0.069 0.000 1.158 27 A CA 0.357 52.422 52.037 0.046 0.000 0.742 27 A CB 0.112 19.122 19.000 0.016 0.000 0.790 27 A HN -0.009 nan 8.150 nan 0.000 0.472 28 V N 0.523 120.501 119.914 0.106 0.000 2.481 28 V HA 0.203 4.323 4.120 -0.001 0.000 0.286 28 V C 0.367 176.531 176.094 0.117 0.000 1.042 28 V CA -0.919 61.450 62.300 0.115 0.000 0.928 28 V CB 1.524 33.438 31.823 0.153 0.000 0.986 28 V HN 0.427 nan 8.190 nan 0.000 0.462 29 K N 2.084 122.541 120.400 0.095 0.000 2.350 29 K HA 0.117 4.436 4.320 -0.001 0.000 0.279 29 K C 1.027 177.696 176.600 0.115 0.000 1.027 29 K CA -0.402 55.944 56.287 0.098 0.000 0.969 29 K CB 0.627 33.174 32.500 0.078 0.000 0.954 29 K HN 0.869 nan 8.250 nan 0.000 0.474 30 C N 2.931 122.327 119.300 0.160 0.000 2.385 30 C HA -0.145 4.315 4.460 -0.001 0.000 0.275 30 C C 2.270 177.337 174.990 0.128 0.000 1.207 30 C CA 1.366 60.527 59.018 0.238 0.000 1.760 30 C CB -1.138 26.800 27.740 0.329 0.000 2.051 30 C HN 1.052 nan 8.230 nan 0.000 0.467 31 G N -0.451 108.388 108.800 0.065 0.000 2.744 31 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.211 31 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.211 31 G C 0.980 175.839 174.900 -0.069 0.000 1.143 31 G CA 0.564 45.643 45.100 -0.035 0.000 0.788 31 G HN 0.482 nan 8.290 nan 0.000 0.534 32 D N -0.503 119.884 120.400 -0.022 0.000 2.264 32 D HA -0.015 4.625 4.640 -0.001 0.000 0.208 32 D C 2.113 178.346 176.300 -0.111 0.000 0.966 32 D CA 0.589 54.582 54.000 -0.012 0.000 0.864 32 D CB 0.117 40.937 40.800 0.034 0.000 0.933 32 D HN 0.345 nan 8.370 nan 0.000 0.499 33 C N -0.974 118.197 119.300 -0.216 0.000 2.406 33 C HA 0.117 4.577 4.460 -0.001 0.000 0.343 33 C C 0.917 175.575 174.990 -0.554 0.000 1.397 33 C CA -0.296 58.485 59.018 -0.396 0.000 2.069 33 C CB -0.417 27.000 27.740 -0.538 0.000 2.374 33 C HN 0.325 nan 8.230 nan 0.000 0.545 34 H N 2.449 121.300 119.070 -0.366 0.000 2.855 34 H HA 0.190 4.745 4.556 -0.000 0.000 0.238 34 H C 0.115 175.068 175.328 -0.625 0.000 1.847 34 H CA 0.198 55.887 56.048 -0.598 0.000 1.368 34 H CB -0.740 28.476 29.762 -0.911 0.000 1.758 34 H HN 0.717 nan 8.280 nan 0.000 0.546 35 H N -0.095 118.683 119.070 -0.488 0.000 2.603 35 H HA 0.331 4.886 4.556 -0.000 0.000 0.370 35 H C -2.696 172.399 175.328 -0.388 0.000 1.225 35 H CA -2.728 52.944 56.048 -0.627 0.000 1.410 35 H CB -0.159 28.685 29.762 -1.530 0.000 1.495 35 H HN 0.127 nan 8.280 nan 0.000 0.602 36 P HA 0.087 nan 4.420 nan 0.000 0.268 36 P C -0.865 176.521 177.300 0.143 0.000 1.204 36 P CA -0.099 63.021 63.100 0.034 0.000 0.768 36 P CB 0.755 32.512 31.700 0.096 0.000 0.842 37 V N 4.036 123.984 119.914 0.056 0.000 2.577 37 V HA 0.283 4.403 4.120 -0.001 0.000 0.303 37 V C 0.284 176.410 176.094 0.053 0.000 1.042 37 V CA -0.686 61.665 62.300 0.084 0.000 0.872 37 V CB 1.390 33.233 31.823 0.033 0.000 0.998 37 V HN 0.603 nan 8.190 nan 0.000 0.423 38 N N 3.594 122.332 118.700 0.063 0.000 2.708 38 N HA -0.229 4.511 4.740 -0.001 0.000 0.249 38 N C 1.150 176.686 175.510 0.043 0.000 1.097 38 N CA 1.752 54.829 53.050 0.046 0.000 0.710 38 N CB -0.987 37.519 38.487 0.031 0.000 1.032 38 N HN 1.620 nan 8.380 nan 0.000 0.551 39 G N -1.546 107.286 108.800 0.054 0.000 2.175 39 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.244 39 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.244 39 G C -0.080 174.845 174.900 0.042 0.000 0.982 39 G CA 0.676 45.806 45.100 0.050 0.000 0.641 39 G HN 0.489 nan 8.290 nan 0.000 0.527 40 K N 0.767 121.187 120.400 0.033 0.000 2.324 40 K HA 0.441 4.761 4.320 -0.001 0.000 0.253 40 K C -0.237 176.361 176.600 -0.003 0.000 0.932 40 K CA -0.796 55.507 56.287 0.027 0.000 0.799 40 K CB 1.947 34.465 32.500 0.029 0.000 1.154 40 K HN 0.300 nan 8.250 nan 0.000 0.425 41 E N 1.832 122.028 120.200 -0.007 0.000 2.465 41 E HA -0.074 4.275 4.350 -0.001 0.000 0.260 41 E C -0.676 175.833 176.600 -0.151 0.000 0.980 41 E CA 0.488 56.819 56.400 -0.115 0.000 0.927 41 E CB 0.502 30.152 29.700 -0.083 0.000 0.934 41 E HN 0.317 nan 8.360 nan 0.000 0.459 42 D N 2.603 122.815 120.400 -0.313 0.000 2.381 42 D HA 0.095 4.734 4.640 -0.001 0.000 0.235 42 D C -0.645 175.459 176.300 -0.327 0.000 1.068 42 D CA -0.424 53.443 54.000 -0.222 0.000 0.832 42 D CB 0.641 41.315 40.800 -0.211 0.000 1.101 42 D HN 0.465 nan 8.370 nan 0.000 0.515 43 Y N 1.459 121.693 120.300 -0.111 0.000 2.524 43 Y HA 0.138 4.688 4.550 -0.000 0.000 0.266 43 Y C 1.201 177.045 175.900 -0.093 0.000 1.180 43 Y CA -0.324 57.664 58.100 -0.186 0.000 1.244 43 Y CB 0.444 38.727 38.460 -0.295 0.000 1.125 43 Y HN 0.202 nan 8.280 nan 0.000 0.524 44 Q N 0.986 120.814 119.800 0.047 0.000 2.454 44 Q HA 0.096 4.436 4.340 -0.001 0.000 0.247 44 Q C 0.062 176.098 176.000 0.059 0.000 1.028 44 Q CA -0.267 55.561 55.803 0.041 0.000 0.910 44 Q CB 0.736 29.484 28.738 0.016 0.000 1.276 44 Q HN 0.222 nan 8.270 nan 0.000 0.489 45 K N 0.448 120.885 120.400 0.062 0.000 2.485 45 K HA -0.070 4.249 4.320 -0.001 0.000 0.277 45 K C 0.805 177.461 176.600 0.094 0.000 0.990 45 K CA -0.384 55.950 56.287 0.079 0.000 0.994 45 K CB 0.386 32.926 32.500 0.067 0.000 0.906 45 K HN 0.733 nan 8.250 nan 0.000 0.488 46 C N 1.698 121.071 119.300 0.121 0.000 2.413 46 C HA -0.153 4.307 4.460 -0.001 0.000 0.277 46 C C 2.116 177.284 174.990 0.296 0.000 1.265 46 C CA 1.154 60.289 59.018 0.195 0.000 1.752 46 C CB -0.966 26.852 27.740 0.129 0.000 1.998 46 C HN 0.883 nan 8.230 nan 0.000 0.489 47 A N -0.170 122.801 122.820 0.252 0.000 2.370 47 A HA 0.227 4.547 4.320 -0.001 0.000 0.238 47 A C 0.798 178.429 177.584 0.079 0.000 1.289 47 A CA 0.165 52.314 52.037 0.186 0.000 0.885 47 A CB -0.539 18.453 19.000 -0.014 0.000 0.961 47 A HN 0.522 nan 8.150 nan 0.000 0.499 48 T N 1.979 116.575 114.554 0.070 0.000 2.946 48 T HA 0.300 4.649 4.350 -0.001 0.000 0.312 48 T C 0.875 175.588 174.700 0.020 0.000 1.066 48 T CA 0.541 62.660 62.100 0.032 0.000 1.138 48 T CB 0.423 69.306 68.868 0.024 0.000 1.014 48 T HN 0.691 nan 8.240 nan 0.000 0.544 49 A N 2.232 125.058 122.820 0.010 0.000 2.567 49 A HA 0.442 4.762 4.320 -0.001 0.000 0.240 49 A C 1.712 179.296 177.584 -0.002 0.000 1.053 49 A CA 0.312 52.352 52.037 0.005 0.000 0.755 49 A CB -0.943 18.058 19.000 0.002 0.000 0.978 49 A HN 1.737 nan 8.150 nan 0.000 0.507 50 G N 0.540 109.337 108.800 -0.005 0.000 2.225 50 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.254 50 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.254 50 G C 0.727 175.601 174.900 -0.043 0.000 0.988 50 G CA 0.626 45.717 45.100 -0.015 0.000 0.625 50 G HN 1.061 nan 8.290 nan 0.000 0.527 51 C N -0.620 118.646 119.300 -0.056 0.000 2.144 51 C HA 0.571 5.030 4.460 -0.001 0.000 0.072 51 C C 1.109 175.972 174.990 -0.211 0.000 2.481 51 C CA -0.180 58.742 59.018 -0.161 0.000 1.786 51 C CB -0.332 27.354 27.740 -0.090 0.000 2.654 51 C HN 0.474 nan 8.230 nan 0.000 0.295 52 H N 2.033 121.184 119.070 0.135 0.000 2.680 52 H HA 0.144 4.699 4.556 -0.001 0.000 0.224 52 H C -0.275 175.175 175.328 0.204 0.000 1.866 52 H CA 0.282 56.446 56.048 0.193 0.000 1.302 52 H CB -0.604 29.299 29.762 0.235 0.000 1.709 52 H HN 0.655 nan 8.280 nan 0.000 0.537 53 D N -1.125 119.374 120.400 0.165 0.000 2.369 53 D HA -0.088 4.552 4.640 -0.001 0.000 0.211 53 D C 0.406 176.755 176.300 0.082 0.000 1.077 53 D CA -0.283 53.773 54.000 0.092 0.000 0.842 53 D CB 0.148 40.972 40.800 0.041 0.000 0.947 53 D HN 0.032 nan 8.370 nan 0.000 0.509 54 N N 1.238 120.017 118.700 0.132 0.000 2.415 54 N HA 0.056 4.796 4.740 -0.001 0.000 0.246 54 N C 0.365 175.960 175.510 0.142 0.000 1.078 54 N CA -0.187 52.929 53.050 0.111 0.000 0.942 54 N CB 0.685 39.237 38.487 0.109 0.000 1.140 54 N HN -0.060 nan 8.380 nan 0.000 0.501 55 M N 0.829 120.479 119.600 0.084 0.000 2.581 55 M HA 0.042 4.522 4.480 -0.001 0.000 0.224 55 M C 0.024 176.374 176.300 0.083 0.000 1.171 55 M CA -0.004 55.347 55.300 0.085 0.000 0.993 55 M CB -1.209 31.399 32.600 0.013 0.000 1.685 55 M HN 0.387 nan 8.290 nan 0.000 0.479 56 D N 2.055 122.499 120.400 0.074 0.000 2.352 56 D HA 0.035 4.674 4.640 -0.001 0.000 0.245 56 D C 1.136 177.462 176.300 0.042 0.000 1.224 56 D CA 0.128 54.151 54.000 0.038 0.000 0.879 56 D CB 0.820 41.633 40.800 0.023 0.000 1.057 56 D HN 0.374 nan 8.370 nan 0.000 0.491 57 K N 2.712 123.100 120.400 -0.020 0.000 2.515 57 K HA -0.067 4.253 4.320 -0.001 0.000 0.196 57 K C 0.902 177.360 176.600 -0.236 0.000 1.038 57 K CA 0.745 56.950 56.287 -0.137 0.000 0.967 57 K CB 0.219 32.493 32.500 -0.377 0.000 0.780 57 K HN 0.205 nan 8.250 nan 0.000 0.483 58 K N 0.885 121.210 120.400 -0.124 0.000 2.379 58 K HA -0.003 4.316 4.320 -0.001 0.000 0.194 58 K C -0.161 176.418 176.600 -0.035 0.000 1.031 58 K CA 0.140 56.368 56.287 -0.098 0.000 1.037 58 K CB 0.109 32.559 32.500 -0.083 0.000 0.824 58 K HN 0.209 nan 8.250 nan 0.000 0.516 59 D N 1.178 121.579 120.400 0.002 0.000 2.389 59 D HA -0.010 4.629 4.640 -0.001 0.000 0.247 59 D C 0.357 176.637 176.300 -0.034 0.000 1.128 59 D CA 0.322 54.322 54.000 0.000 0.000 0.884 59 D CB 0.735 41.557 40.800 0.037 0.000 1.194 59 D HN -0.227 nan 8.370 nan 0.000 0.441 60 K N 1.846 122.152 120.400 -0.156 0.000 2.478 60 K HA 0.123 4.443 4.320 -0.001 0.000 0.205 60 K C 0.253 176.553 176.600 -0.499 0.000 1.033 60 K CA -0.251 55.739 56.287 -0.494 0.000 1.091 60 K CB 0.084 32.370 32.500 -0.358 0.000 0.844 60 K HN 0.485 nan 8.250 nan 0.000 0.507 61 S N -0.255 115.336 115.700 -0.181 0.000 2.641 61 S HA 0.369 4.839 4.470 -0.001 0.000 0.261 61 S C 1.371 176.008 174.600 0.063 0.000 1.257 61 S CA -0.006 58.158 58.200 -0.060 0.000 0.983 61 S CB 1.306 64.502 63.200 -0.006 0.000 0.990 61 S HN 0.152 nan 8.310 nan 0.000 0.572 62 A N 0.017 122.897 122.820 0.101 0.000 2.248 62 A HA 0.089 4.408 4.320 -0.001 0.000 0.210 62 A C 1.768 179.461 177.584 0.181 0.000 1.174 62 A CA 0.709 52.854 52.037 0.181 0.000 0.750 62 A CB -0.594 18.466 19.000 0.100 0.000 0.780 62 A HN 0.820 nan 8.150 nan 0.000 0.478 63 K N -0.517 119.978 120.400 0.157 0.000 2.353 63 K HA 0.112 4.432 4.320 -0.001 0.000 0.195 63 K C 0.855 177.619 176.600 0.273 0.000 1.031 63 K CA 0.289 56.666 56.287 0.151 0.000 1.079 63 K CB 0.477 33.023 32.500 0.077 0.000 0.857 63 K HN 0.341 nan 8.250 nan 0.000 0.535 64 G N 0.812 109.791 108.800 0.298 0.000 2.367 64 G HA2 -0.090 3.870 3.960 -0.001 0.000 0.280 64 G HA3 -0.090 3.870 3.960 -0.001 0.000 0.280 64 G C 0.123 175.259 174.900 0.394 0.000 1.175 64 G CA -0.143 45.144 45.100 0.313 0.000 1.001 64 G HN 0.196 nan 8.290 nan 0.000 0.437 65 Y N 3.629 124.073 120.300 0.240 0.000 2.133 65 Y HA -0.224 4.325 4.550 -0.001 0.000 0.287 65 Y C 2.364 178.370 175.900 0.176 0.000 1.134 65 Y CA 1.907 60.116 58.100 0.182 0.000 1.133 65 Y CB -0.171 38.386 38.460 0.160 0.000 0.987 65 Y HN 0.655 nan 8.280 nan 0.000 0.502 66 Y N 0.141 120.575 120.300 0.223 0.000 2.165 66 Y HA -0.326 4.224 4.550 -0.000 0.000 0.286 66 Y C 2.715 178.727 175.900 0.187 0.000 1.155 66 Y CA 2.328 60.540 58.100 0.187 0.000 1.164 66 Y CB -0.965 37.573 38.460 0.131 0.000 0.978 66 Y HN 0.419 nan 8.280 nan 0.000 0.513 67 H N -0.019 119.214 119.070 0.273 0.000 2.319 67 H HA -0.167 4.389 4.556 -0.001 0.000 0.297 67 H C 2.081 177.389 175.328 -0.033 0.000 1.097 67 H CA 2.054 58.194 56.048 0.154 0.000 1.285 67 H CB -0.560 29.290 29.762 0.145 0.000 1.368 67 H HN 0.351 nan 8.280 nan 0.000 0.495 68 A N -0.633 122.023 122.820 -0.274 0.000 2.119 68 A HA -0.021 4.299 4.320 -0.001 0.000 0.217 68 A C 1.987 179.265 177.584 -0.510 0.000 1.153 68 A CA 1.444 53.186 52.037 -0.493 0.000 0.692 68 A CB -0.309 18.264 19.000 -0.711 0.000 0.799 68 A HN 0.458 nan 8.150 nan 0.000 0.458 69 M N -2.230 117.063 119.600 -0.511 0.000 2.514 69 M HA 0.214 4.693 4.480 -0.001 0.000 0.258 69 M C 1.143 176.995 176.300 -0.747 0.000 1.159 69 M CA 1.144 56.050 55.300 -0.656 0.000 1.116 69 M CB -0.198 31.940 32.600 -0.770 0.000 1.333 69 M HN 0.544 nan 8.290 nan 0.000 0.487 70 H N -2.040 116.753 119.070 -0.462 0.000 3.091 70 H HA 0.280 4.836 4.556 -0.000 0.000 0.249 70 H C -0.237 174.969 175.328 -0.202 0.000 0.985 70 H CA -0.263 55.561 56.048 -0.374 0.000 1.177 70 H CB 0.657 30.060 29.762 -0.598 0.000 1.456 70 H HN 0.069 nan 8.280 nan 0.000 0.467 71 D N 1.013 121.356 120.400 -0.095 0.000 2.294 71 D HA 0.248 4.887 4.640 -0.001 0.000 0.250 71 D C -0.007 176.249 176.300 -0.073 0.000 1.058 71 D CA -0.252 53.733 54.000 -0.025 0.000 0.950 71 D CB 1.472 42.309 40.800 0.061 0.000 1.158 71 D HN 0.109 nan 8.370 nan 0.000 0.453 72 K N -0.670 119.724 120.400 -0.010 0.000 2.132 72 K HA 0.558 4.877 4.320 -0.001 0.000 0.241 72 K C 0.830 177.424 176.600 -0.010 0.000 1.000 72 K CA -0.694 55.581 56.287 -0.020 0.000 0.911 72 K CB 1.136 33.637 32.500 0.002 0.000 1.093 72 K HN 0.519 nan 8.250 nan 0.000 0.460 73 G N 0.641 109.427 108.800 -0.024 0.000 2.153 73 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.252 73 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.252 73 G C 0.148 175.026 174.900 -0.037 0.000 0.994 73 G CA 0.676 45.763 45.100 -0.021 0.000 0.698 73 G HN 0.684 nan 8.290 nan 0.000 0.521 74 T N -2.595 111.916 114.554 -0.072 0.000 2.899 74 T HA 0.590 4.940 4.350 -0.001 0.000 0.284 74 T C 1.284 175.869 174.700 -0.191 0.000 1.004 74 T CA 0.274 62.309 62.100 -0.109 0.000 1.043 74 T CB 2.162 70.928 68.868 -0.170 0.000 1.013 74 T HN 0.257 nan 8.240 nan 0.000 0.518 75 K N 0.036 120.248 120.400 -0.313 0.000 2.097 75 K HA -0.019 4.301 4.320 -0.001 0.000 0.206 75 K C -0.453 175.656 176.600 -0.818 0.000 1.049 75 K CA 0.968 56.896 56.287 -0.599 0.000 0.933 75 K CB -0.109 31.886 32.500 -0.841 0.000 0.717 75 K HN 0.623 nan 8.250 nan 0.000 0.442 76 F N 1.256 121.120 119.950 -0.143 0.000 2.508 76 F HA 0.372 4.899 4.527 -0.001 0.000 0.325 76 F C -0.157 175.560 175.800 -0.138 0.000 1.090 76 F CA -1.201 56.720 58.000 -0.133 0.000 0.945 76 F CB 1.278 40.181 39.000 -0.162 0.000 1.156 76 F HN -0.343 nan 8.300 nan 0.000 0.463 77 K N 1.577 122.005 120.400 0.046 0.000 2.448 77 K HA 0.252 4.572 4.320 -0.001 0.000 0.278 77 K C 0.339 176.886 176.600 -0.089 0.000 1.009 77 K CA -0.198 56.069 56.287 -0.033 0.000 0.995 77 K CB 0.628 33.119 32.500 -0.015 0.000 0.917 77 K HN 0.816 nan 8.250 nan 0.000 0.481 78 S N 1.160 116.766 115.700 -0.158 0.000 2.669 78 S HA 0.078 4.548 4.470 -0.001 0.000 0.270 78 S C 1.494 175.922 174.600 -0.288 0.000 1.225 78 S CA -0.958 57.089 58.200 -0.256 0.000 0.991 78 S CB 0.947 63.963 63.200 -0.307 0.000 0.987 78 S HN 0.725 nan 8.310 nan 0.000 0.552 79 C N 0.453 119.510 119.300 -0.405 0.000 2.336 79 C HA -0.128 4.332 4.460 -0.001 0.000 0.275 79 C C 2.770 177.429 174.990 -0.552 0.000 1.175 79 C CA 1.039 59.740 59.018 -0.527 0.000 1.771 79 C CB -1.850 25.541 27.740 -0.582 0.000 2.030 79 C HN 0.774 nan 8.230 nan 0.000 0.442 80 V N 1.270 120.938 119.914 -0.410 0.000 2.427 80 V HA -0.045 4.075 4.120 -0.001 0.000 0.248 80 V C 2.667 178.697 176.094 -0.107 0.000 1.051 80 V CA 2.255 64.420 62.300 -0.225 0.000 1.048 80 V CB -1.605 30.136 31.823 -0.137 0.000 0.666 80 V HN 0.710 nan 8.190 nan 0.000 0.456 81 G N -1.144 107.579 108.800 -0.128 0.000 2.459 81 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.217 81 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.217 81 G C 1.912 176.799 174.900 -0.022 0.000 1.183 81 G CA 1.298 46.358 45.100 -0.067 0.000 0.776 81 G HN 0.537 nan 8.290 nan 0.000 0.552 82 C N 0.035 119.320 119.300 -0.025 0.000 2.446 82 C HA 0.036 4.496 4.460 -0.001 0.000 0.277 82 C C 2.530 177.607 174.990 0.146 0.000 1.275 82 C CA 1.242 60.291 59.018 0.052 0.000 1.727 82 C CB -1.356 26.426 27.740 0.070 0.000 2.010 82 C HN 0.620 nan 8.230 nan 0.000 0.486 83 H N -0.244 118.815 119.070 -0.017 0.000 2.387 83 H HA -0.092 4.464 4.556 -0.001 0.000 0.299 83 H C 2.228 177.547 175.328 -0.014 0.000 1.090 83 H CA 1.527 57.567 56.048 -0.014 0.000 1.332 83 H CB -0.083 29.668 29.762 -0.019 0.000 1.386 83 H HN 0.451 nan 8.280 nan 0.000 0.516 84 L N 0.731 122.022 121.223 0.113 0.000 2.042 84 L HA -0.202 4.137 4.340 -0.001 0.000 0.210 84 L C 2.281 179.173 176.870 0.037 0.000 1.076 84 L CA 1.399 56.274 54.840 0.057 0.000 0.749 84 L CB -0.218 41.862 42.059 0.037 0.000 0.893 84 L HN 0.374 nan 8.230 nan 0.000 0.432 85 E N -0.937 119.285 120.200 0.036 0.000 2.107 85 E HA -0.151 4.198 4.350 -0.001 0.000 0.191 85 E C 2.056 178.664 176.600 0.014 0.000 0.982 85 E CA 1.557 57.970 56.400 0.022 0.000 0.809 85 E CB -0.097 29.615 29.700 0.021 0.000 0.756 85 E HN 0.460 nan 8.360 nan 0.000 0.459 86 T N 0.950 115.514 114.554 0.017 0.000 2.821 86 T HA -0.100 4.250 4.350 -0.001 0.000 0.267 86 T C 1.995 176.678 174.700 -0.029 0.000 1.046 86 T CA 1.167 63.258 62.100 -0.015 0.000 1.139 86 T CB -0.093 68.748 68.868 -0.045 0.000 0.871 86 T HN 0.224 nan 8.240 nan 0.000 0.454 87 A N 0.700 123.508 122.820 -0.020 0.000 1.970 87 A HA 0.444 4.764 4.320 -0.001 0.000 0.216 87 A C 1.947 179.524 177.584 -0.011 0.000 1.170 87 A CA 1.364 53.387 52.037 -0.022 0.000 0.645 87 A CB -1.222 17.772 19.000 -0.010 0.000 0.816 87 A HN 0.666 nan 8.150 nan 0.000 0.447 88 G N -0.782 108.016 108.800 -0.003 0.000 2.651 88 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.315 88 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.315 88 G C 1.218 176.118 174.900 0.001 0.000 1.258 88 G CA 1.278 46.378 45.100 -0.001 0.000 1.002 88 G HN 1.580 nan 8.290 nan 0.000 0.551 89 A N -0.130 122.689 122.820 -0.001 0.000 2.275 89 A HA 0.408 4.728 4.320 -0.001 0.000 0.212 89 A C 0.965 178.548 177.584 -0.002 0.000 1.201 89 A CA 1.323 53.360 52.037 -0.000 0.000 0.843 89 A CB -0.033 18.967 19.000 -0.000 0.000 0.873 89 A HN 0.670 nan 8.150 nan 0.000 0.492 90 D N 0.750 121.147 120.400 -0.005 0.000 2.352 90 D HA 0.440 5.080 4.640 -0.001 0.000 0.245 90 D C 1.173 177.469 176.300 -0.005 0.000 1.224 90 D CA 0.524 54.519 54.000 -0.008 0.000 0.879 90 D CB 1.181 41.972 40.800 -0.015 0.000 1.057 90 D HN 0.146 nan 8.370 nan 0.000 0.491 91 A N 3.953 126.772 122.820 -0.002 0.000 1.969 91 A HA -0.001 4.319 4.320 -0.001 0.000 0.218 91 A C 2.066 179.650 177.584 0.001 0.000 1.169 91 A CA 1.494 53.532 52.037 0.002 0.000 0.635 91 A CB -0.236 18.766 19.000 0.004 0.000 0.810 91 A HN 0.614 nan 8.150 nan 0.000 0.445 92 A N -0.267 122.551 122.820 -0.004 0.000 1.898 92 A HA -0.089 4.230 4.320 -0.001 0.000 0.216 92 A C 2.080 179.657 177.584 -0.012 0.000 1.181 92 A CA 1.560 53.594 52.037 -0.006 0.000 0.620 92 A CB -0.280 18.714 19.000 -0.010 0.000 0.819 92 A HN 0.306 nan 8.150 nan 0.000 0.442 93 K N 0.203 120.591 120.400 -0.019 0.000 2.155 93 K HA -0.038 4.282 4.320 -0.001 0.000 0.203 93 K C 1.851 178.438 176.600 -0.021 0.000 1.052 93 K CA 1.040 57.307 56.287 -0.033 0.000 0.948 93 K CB -0.251 32.222 32.500 -0.044 0.000 0.728 93 K HN 0.485 nan 8.250 nan 0.000 0.448 94 K N 0.953 121.351 120.400 -0.004 0.000 2.032 94 K HA -0.192 4.127 4.320 -0.001 0.000 0.209 94 K C 2.126 178.740 176.600 0.023 0.000 1.048 94 K CA 1.407 57.702 56.287 0.013 0.000 0.927 94 K CB -0.066 32.444 32.500 0.016 0.000 0.712 94 K HN -0.089 nan 8.250 nan 0.000 0.441 95 K N 1.835 122.245 120.400 0.018 0.000 2.026 95 K HA -0.151 4.168 4.320 -0.001 0.000 0.208 95 K C 1.680 178.296 176.600 0.026 0.000 1.048 95 K CA 1.717 58.019 56.287 0.026 0.000 0.929 95 K CB -0.059 32.452 32.500 0.019 0.000 0.713 95 K HN 0.148 nan 8.250 nan 0.000 0.439 96 E N -0.291 119.912 120.200 0.007 0.000 2.110 96 E HA -0.121 4.229 4.350 -0.001 0.000 0.193 96 E C 1.776 178.376 176.600 0.001 0.000 0.988 96 E CA 1.389 57.787 56.400 -0.004 0.000 0.804 96 E CB 0.015 29.696 29.700 -0.031 0.000 0.745 96 E HN 0.305 nan 8.360 nan 0.000 0.458 97 L N -0.619 120.604 121.223 -0.000 0.000 2.575 97 L HA 0.090 4.429 4.340 -0.001 0.000 0.228 97 L C 2.003 178.980 176.870 0.179 0.000 1.075 97 L CA 0.853 55.709 54.840 0.026 0.000 0.867 97 L CB 0.478 42.438 42.059 -0.165 0.000 1.097 97 L HN 0.162 nan 8.230 nan 0.000 0.485 98 T N -4.171 110.446 114.554 0.106 0.000 3.058 98 T HA 0.205 4.555 4.350 -0.001 0.000 0.278 98 T C 0.963 175.723 174.700 0.099 0.000 0.974 98 T CA 0.116 62.279 62.100 0.105 0.000 0.893 98 T CB 0.232 69.151 68.868 0.085 0.000 1.138 98 T HN 0.076 nan 8.240 nan 0.000 0.529 99 G N 0.248 109.102 108.800 0.090 0.000 2.432 99 G HA2 0.314 4.274 3.960 -0.001 0.000 0.239 99 G HA3 0.314 4.274 3.960 -0.001 0.000 0.239 99 G C 0.956 175.943 174.900 0.145 0.000 1.291 99 G CA -0.257 44.901 45.100 0.097 0.000 0.863 99 G HN 0.457 nan 8.290 nan 0.000 0.560 100 C N 0.617 120.002 119.300 0.142 0.000 2.468 100 C HA 0.211 4.671 4.460 -0.001 0.000 0.277 100 C C 1.287 176.373 174.990 0.160 0.000 1.400 100 C CA 0.383 59.508 59.018 0.179 0.000 1.770 100 C CB -1.473 26.334 27.740 0.113 0.000 1.905 100 C HN 0.779 nan 8.230 nan 0.000 0.519 101 K N -1.160 119.313 120.400 0.123 0.000 2.512 101 K HA 0.547 4.867 4.320 -0.001 0.000 0.263 101 K C 0.356 177.012 176.600 0.094 0.000 0.966 101 K CA -0.078 56.274 56.287 0.109 0.000 0.851 101 K CB 1.066 33.604 32.500 0.064 0.000 1.395 101 K HN 0.048 nan 8.250 nan 0.000 0.440 102 G N 0.596 109.447 108.800 0.085 0.000 2.258 102 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.274 102 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.274 102 G C -0.054 174.881 174.900 0.059 0.000 1.021 102 G CA 0.815 45.953 45.100 0.062 0.000 0.798 102 G HN 1.050 nan 8.290 nan 0.000 0.507 103 S N -1.773 113.973 115.700 0.076 0.000 2.766 103 S HA 0.708 5.178 4.470 -0.001 0.000 0.307 103 S C 1.168 175.791 174.600 0.038 0.000 1.121 103 S CA -0.308 57.926 58.200 0.057 0.000 0.980 103 S CB 1.591 64.835 63.200 0.074 0.000 1.159 103 S HN 0.119 nan 8.310 nan 0.000 0.546 104 K N -0.436 119.976 120.400 0.020 0.000 2.439 104 K HA 0.026 4.346 4.320 -0.001 0.000 0.197 104 K C 1.432 178.028 176.600 -0.007 0.000 1.041 104 K CA 0.724 57.015 56.287 0.007 0.000 0.970 104 K CB -0.522 31.976 32.500 -0.005 0.000 0.773 104 K HN 0.560 nan 8.250 nan 0.000 0.479 105 C N -0.288 118.987 119.300 -0.042 0.000 2.568 105 C HA 0.095 4.554 4.460 -0.001 0.000 0.284 105 C C 0.978 175.817 174.990 -0.251 0.000 1.338 105 C CA -0.082 58.824 59.018 -0.186 0.000 1.724 105 C CB -0.302 27.239 27.740 -0.331 0.000 2.131 105 C HN 0.357 nan 8.230 nan 0.000 0.513 106 H N 1.137 120.246 119.070 0.065 0.000 2.539 106 H HA 0.345 4.900 4.556 -0.000 0.000 0.332 106 H C 0.240 175.600 175.328 0.054 0.000 1.031 106 H CA -0.130 55.958 56.048 0.066 0.000 1.206 106 H CB 1.377 31.188 29.762 0.080 0.000 1.446 106 H HN 0.399 nan 8.280 nan 0.000 0.496 107 S N 0.000 115.801 115.700 0.168 0.000 2.498 107 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 107 S CA 0.000 58.262 58.200 0.103 0.000 1.107 107 S CB 0.000 63.249 63.200 0.081 0.000 0.593 107 S HN 0.000 nan 8.310 nan 0.000 0.517