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 2cb8_1_B DATA FIRST_RESID 3 DATA SEQUENCE QAEFEKAAEE VRHLKTKPSD EEMLFIYGHY KQATVGDINT ERPGMLDFTG DATA SEQUENCE KAKWDAWNEL KGTSKEDAMK AYINKVEELK KKYGI 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.081 176.000 0.134 0.000 1.003 3 Q CA 0.000 55.852 55.803 0.082 0.000 1.022 3 Q CB 0.000 28.776 28.738 0.063 0.000 1.108 4 A N 0.468 123.343 122.820 0.091 0.000 1.892 4 A HA -0.277 4.043 4.320 0.000 0.000 0.218 4 A C 1.655 179.297 177.584 0.097 0.000 1.188 4 A CA 2.210 54.296 52.037 0.081 0.000 0.631 4 A CB -0.125 18.908 19.000 0.055 0.000 0.822 4 A HN 0.471 nan 8.150 nan 0.000 0.447 5 E N -1.269 118.999 120.200 0.113 0.000 2.106 5 E HA -0.100 4.250 4.350 0.000 0.000 0.192 5 E C 1.623 178.326 176.600 0.172 0.000 0.984 5 E CA 1.160 57.632 56.400 0.121 0.000 0.806 5 E CB -0.385 29.385 29.700 0.116 0.000 0.750 5 E HN 0.680 nan 8.360 nan 0.000 0.458 6 F N 1.682 121.672 119.950 0.067 0.000 2.102 6 F HA -0.164 4.364 4.527 0.000 0.000 0.298 6 F C 2.183 178.032 175.800 0.082 0.000 1.105 6 F CA 1.718 59.765 58.000 0.078 0.000 1.239 6 F CB -0.125 38.876 39.000 0.001 0.000 0.991 6 F HN -0.014 nan 8.300 nan 0.000 0.474 7 E N 0.024 120.248 120.200 0.040 0.000 2.097 7 E HA -0.259 4.091 4.350 0.000 0.000 0.196 7 E C 2.211 178.772 176.600 -0.065 0.000 1.000 7 E CA 1.278 57.648 56.400 -0.051 0.000 0.804 7 E CB -0.022 29.706 29.700 0.045 0.000 0.740 7 E HN 0.137 nan 8.360 nan 0.000 0.454 8 K N 0.027 120.425 120.400 -0.004 0.000 2.057 8 K HA -0.080 4.240 4.320 0.000 0.000 0.206 8 K C 1.961 178.568 176.600 0.011 0.000 1.050 8 K CA 1.098 57.393 56.287 0.013 0.000 0.935 8 K CB -0.494 32.026 32.500 0.033 0.000 0.715 8 K HN 0.171 nan 8.250 nan 0.000 0.439 9 A N 1.106 123.936 122.820 0.018 0.000 1.902 9 A HA -0.114 4.206 4.320 0.000 0.000 0.217 9 A C 2.357 179.986 177.584 0.076 0.000 1.181 9 A CA 2.226 54.299 52.037 0.060 0.000 0.623 9 A CB -0.645 18.451 19.000 0.159 0.000 0.818 9 A HN 0.309 nan 8.150 nan 0.000 0.443 10 A N -0.809 121.993 122.820 -0.029 0.000 1.972 10 A HA -0.145 4.175 4.320 0.000 0.000 0.219 10 A C 2.075 179.642 177.584 -0.029 0.000 1.169 10 A CA 1.763 53.776 52.037 -0.039 0.000 0.635 10 A CB -0.357 18.421 19.000 -0.369 0.000 0.810 10 A HN 0.547 nan 8.150 nan 0.000 0.446 11 E N 0.339 120.527 120.200 -0.021 0.000 2.051 11 E HA -0.151 4.199 4.350 0.000 0.000 0.189 11 E C 1.785 178.434 176.600 0.083 0.000 0.979 11 E CA 1.280 57.696 56.400 0.026 0.000 0.803 11 E CB -0.217 29.511 29.700 0.047 0.000 0.761 11 E HN 0.739 nan 8.360 nan 0.000 0.451 12 E N 0.257 120.508 120.200 0.085 0.000 2.150 12 E HA -0.111 4.239 4.350 0.000 0.000 0.193 12 E C 2.102 178.748 176.600 0.076 0.000 0.985 12 E CA 0.727 57.202 56.400 0.124 0.000 0.814 12 E CB 0.023 29.763 29.700 0.067 0.000 0.752 12 E HN 0.065 nan 8.360 nan 0.000 0.466 13 V N 1.602 121.522 119.914 0.010 0.000 2.594 13 V HA -0.210 3.910 4.120 0.000 0.000 0.253 13 V C 1.823 177.874 176.094 -0.073 0.000 1.069 13 V CA 1.450 63.732 62.300 -0.030 0.000 1.082 13 V CB -0.304 31.485 31.823 -0.056 0.000 0.680 13 V HN 0.194 nan 8.190 nan 0.000 0.469 14 R N -0.478 119.931 120.500 -0.151 0.000 2.235 14 R HA 0.004 4.344 4.340 0.000 0.000 0.213 14 R C 1.457 177.519 176.300 -0.396 0.000 1.059 14 R CA 0.889 56.806 56.100 -0.305 0.000 0.997 14 R CB -0.767 29.276 30.300 -0.428 0.000 0.884 14 R HN 0.672 nan 8.270 nan 0.000 0.462 15 H N -0.001 119.057 119.070 -0.021 0.000 2.542 15 H HA 0.252 4.808 4.556 -0.000 0.000 0.283 15 H C 0.407 175.727 175.328 -0.014 0.000 1.059 15 H CA -0.363 55.675 56.048 -0.017 0.000 1.162 15 H CB 0.289 30.045 29.762 -0.011 0.000 1.539 15 H HN -0.029 nan 8.280 nan 0.000 0.543 16 L N 1.235 122.485 121.223 0.045 0.000 2.514 16 L HA -0.060 4.280 4.340 0.000 0.000 0.280 16 L C 1.631 178.507 176.870 0.010 0.000 1.223 16 L CA 0.324 55.186 54.840 0.036 0.000 0.864 16 L CB 0.940 42.997 42.059 -0.004 0.000 1.118 16 L HN 0.040 nan 8.230 nan 0.000 0.494 17 K N 0.687 121.110 120.400 0.039 0.000 2.288 17 K HA 0.014 4.334 4.320 0.000 0.000 0.201 17 K C 0.107 176.693 176.600 -0.024 0.000 1.048 17 K CA 0.762 57.063 56.287 0.023 0.000 0.956 17 K CB 0.072 32.602 32.500 0.050 0.000 0.746 17 K HN 0.628 nan 8.250 nan 0.000 0.461 18 T N 0.774 115.271 114.554 -0.097 0.000 2.886 18 T HA 0.134 4.484 4.350 0.000 0.000 0.292 18 T C -0.933 173.513 174.700 -0.424 0.000 1.012 18 T CA -0.787 61.180 62.100 -0.221 0.000 0.982 18 T CB 2.390 71.148 68.868 -0.183 0.000 1.018 18 T HN -0.039 nan 8.240 nan 0.000 0.451 19 K N 3.691 123.905 120.400 -0.309 0.000 2.436 19 K HA 0.178 4.498 4.320 0.000 0.000 0.282 19 K C -2.276 174.055 176.600 -0.448 0.000 1.044 19 K CA -1.156 54.953 56.287 -0.297 0.000 1.028 19 K CB 0.151 32.552 32.500 -0.165 0.000 0.919 19 K HN 0.203 nan 8.250 nan 0.000 0.474 20 P HA -0.061 nan 4.420 nan 0.000 0.271 20 P C -0.650 176.588 177.300 -0.104 0.000 1.244 20 P CA -0.328 62.571 63.100 -0.336 0.000 0.793 20 P CB 0.551 32.193 31.700 -0.098 0.000 0.984 21 S N -0.044 115.670 115.700 0.022 0.000 2.580 21 S HA 0.016 4.486 4.470 0.000 0.000 0.266 21 S C 0.796 175.419 174.600 0.039 0.000 1.354 21 S CA -0.072 58.150 58.200 0.038 0.000 1.008 21 S CB 0.102 63.346 63.200 0.073 0.000 0.898 21 S HN 0.323 nan 8.310 nan 0.000 0.555 22 D N 0.701 121.125 120.400 0.040 0.000 2.123 22 D HA -0.125 4.515 4.640 0.000 0.000 0.196 22 D C 1.815 178.168 176.300 0.089 0.000 0.992 22 D CA 1.759 55.791 54.000 0.053 0.000 0.833 22 D CB -0.417 40.411 40.800 0.046 0.000 0.954 22 D HN 0.877 nan 8.370 nan 0.000 0.455 23 E N 0.572 120.829 120.200 0.094 0.000 2.085 23 E HA -0.211 4.139 4.350 0.000 0.000 0.194 23 E C 1.732 178.434 176.600 0.169 0.000 0.994 23 E CA 1.080 57.558 56.400 0.130 0.000 0.801 23 E CB 0.101 29.866 29.700 0.110 0.000 0.743 23 E HN 0.318 nan 8.360 nan 0.000 0.453 24 E N -0.101 120.172 120.200 0.121 0.000 2.072 24 E HA -0.179 4.171 4.350 0.000 0.000 0.191 24 E C 2.175 178.869 176.600 0.157 0.000 0.985 24 E CA 1.309 57.773 56.400 0.108 0.000 0.801 24 E CB -0.058 29.688 29.700 0.076 0.000 0.750 24 E HN 0.365 nan 8.360 nan 0.000 0.452 25 M N 0.254 119.929 119.600 0.126 0.000 2.175 25 M HA -0.134 4.346 4.480 0.000 0.000 0.264 25 M C 2.196 178.623 176.300 0.212 0.000 1.063 25 M CA 1.187 56.564 55.300 0.129 0.000 1.119 25 M CB -0.098 32.541 32.600 0.066 0.000 1.377 25 M HN 0.139 nan 8.290 nan 0.000 0.415 26 L N -1.267 120.088 121.223 0.221 0.000 2.093 26 L HA -0.179 4.161 4.340 0.000 0.000 0.208 26 L C 2.401 179.482 176.870 0.351 0.000 1.085 26 L CA 0.919 55.922 54.840 0.272 0.000 0.755 26 L CB -0.599 41.589 42.059 0.215 0.000 0.904 26 L HN 0.181 nan 8.230 nan 0.000 0.435 27 F N 0.689 120.764 119.950 0.209 0.000 2.095 27 F HA -0.285 4.242 4.527 -0.000 0.000 0.298 27 F C 2.377 178.363 175.800 0.311 0.000 1.104 27 F CA 1.550 59.702 58.000 0.254 0.000 1.232 27 F CB -0.064 38.991 39.000 0.092 0.000 0.987 27 F HN -0.113 nan 8.300 nan 0.000 0.475 28 I N -0.472 120.405 120.570 0.511 0.000 2.179 28 I HA -0.315 3.855 4.170 0.000 0.000 0.242 28 I C 2.343 178.744 176.117 0.473 0.000 1.088 28 I CA 1.647 63.192 61.300 0.409 0.000 1.357 28 I CB -1.541 36.574 38.000 0.192 0.000 1.051 28 I HN 0.273 nan 8.210 nan 0.000 0.409 29 Y N 1.898 122.341 120.300 0.239 0.000 2.114 29 Y HA -0.167 4.383 4.550 -0.000 0.000 0.284 29 Y C 2.564 178.522 175.900 0.097 0.000 1.143 29 Y CA 1.969 60.157 58.100 0.147 0.000 1.135 29 Y CB -0.830 37.683 38.460 0.088 0.000 0.980 29 Y HN 0.116 nan 8.280 nan 0.000 0.499 30 G N -1.413 107.431 108.800 0.074 0.000 2.418 30 G HA2 -0.298 3.662 3.960 0.000 0.000 0.217 30 G HA3 -0.298 3.662 3.960 0.000 0.000 0.217 30 G C 1.134 175.840 174.900 -0.323 0.000 1.158 30 G CA 1.327 46.331 45.100 -0.161 0.000 0.771 30 G HN 0.551 nan 8.290 nan 0.000 0.545 31 H N -1.957 117.035 119.070 -0.131 0.000 2.428 31 H HA 0.036 4.592 4.556 -0.000 0.000 0.296 31 H C 1.986 177.286 175.328 -0.046 0.000 1.062 31 H CA 1.083 57.087 56.048 -0.074 0.000 1.350 31 H CB -0.243 29.530 29.762 0.018 0.000 1.403 31 H HN 0.454 nan 8.280 nan 0.000 0.533 32 Y N 1.880 122.171 120.300 -0.014 0.000 2.145 32 Y HA -0.231 4.319 4.550 0.000 0.000 0.286 32 Y C 1.887 177.520 175.900 -0.444 0.000 1.145 32 Y CA 1.426 59.365 58.100 -0.268 0.000 1.148 32 Y CB 0.127 38.460 38.460 -0.213 0.000 0.981 32 Y HN -0.081 nan 8.280 nan 0.000 0.507 33 K N -0.004 119.993 120.400 -0.671 0.000 2.057 33 K HA -0.198 4.122 4.320 0.000 0.000 0.206 33 K C 2.092 178.179 176.600 -0.855 0.000 1.050 33 K CA 1.517 57.110 56.287 -1.157 0.000 0.935 33 K CB -0.520 30.568 32.500 -2.353 0.000 0.715 33 K HN 0.359 nan 8.250 nan 0.000 0.439 34 Q N 0.745 120.170 119.800 -0.625 0.000 2.170 34 Q HA -0.022 4.318 4.340 0.000 0.000 0.203 34 Q C 1.725 177.566 176.000 -0.264 0.000 0.976 34 Q CA 1.619 57.272 55.803 -0.250 0.000 0.858 34 Q CB -0.175 28.441 28.738 -0.204 0.000 0.907 34 Q HN 0.295 nan 8.270 nan 0.000 0.433 35 A N -0.967 121.627 122.820 -0.375 0.000 1.970 35 A HA -0.070 4.250 4.320 0.000 0.000 0.216 35 A C 2.088 179.355 177.584 -0.529 0.000 1.170 35 A CA 1.710 53.472 52.037 -0.457 0.000 0.645 35 A CB -0.490 18.131 19.000 -0.631 0.000 0.816 35 A HN 0.549 nan 8.150 nan 0.000 0.447 36 T N -4.995 109.214 114.554 -0.575 0.000 2.990 36 T HA 0.217 4.567 4.350 0.000 0.000 0.249 36 T C 1.342 175.855 174.700 -0.311 0.000 1.039 36 T CA 0.989 62.789 62.100 -0.501 0.000 1.036 36 T CB 0.351 68.831 68.868 -0.648 0.000 0.994 36 T HN 0.021 nan 8.240 nan 0.000 0.489 37 V N 0.515 120.269 119.914 -0.267 0.000 3.013 37 V HA 0.583 4.703 4.120 0.000 0.000 0.238 37 V C 1.716 177.812 176.094 0.004 0.000 1.161 37 V CA 0.727 62.979 62.300 -0.080 0.000 1.170 37 V CB -0.216 31.620 31.823 0.021 0.000 0.917 37 V HN 0.932 nan 8.190 nan 0.000 0.478 38 G N 0.554 109.358 108.800 0.006 0.000 2.466 38 G HA2 -0.170 3.790 3.960 0.000 0.000 0.218 38 G HA3 -0.170 3.790 3.960 0.000 0.000 0.218 38 G C -1.039 173.967 174.900 0.176 0.000 1.237 38 G CA -0.190 44.932 45.100 0.038 0.000 0.954 38 G HN 0.277 nan 8.290 nan 0.000 0.580 39 D N 0.546 120.971 120.400 0.041 0.000 2.525 39 D HA 0.288 4.928 4.640 0.000 0.000 0.235 39 D C 1.104 177.275 176.300 -0.216 0.000 1.137 39 D CA 0.233 54.189 54.000 -0.074 0.000 0.868 39 D CB 0.703 41.438 40.800 -0.109 0.000 1.180 39 D HN 0.664 nan 8.370 nan 0.000 0.465 40 I N 2.489 122.628 120.570 -0.718 0.000 2.906 40 I HA -0.219 3.951 4.170 0.000 0.000 0.302 40 I C 0.828 176.536 176.117 -0.681 0.000 1.220 40 I CA 0.363 60.792 61.300 -1.452 0.000 1.441 40 I CB 0.365 37.191 38.000 -1.957 0.000 1.336 40 I HN 0.365 nan 8.210 nan 0.000 0.565 41 N N 4.030 122.422 118.700 -0.514 0.000 2.299 41 N HA 0.087 4.827 4.740 0.000 0.000 0.246 41 N C -0.505 174.983 175.510 -0.037 0.000 1.254 41 N CA -0.226 52.730 53.050 -0.157 0.000 0.879 41 N CB 0.235 38.702 38.487 -0.033 0.000 1.214 41 N HN 0.574 nan 8.380 nan 0.000 0.510 42 T N -2.934 111.609 114.554 -0.019 0.000 2.942 42 T HA 0.516 4.866 4.350 0.000 0.000 0.289 42 T C -0.296 174.597 174.700 0.322 0.000 1.044 42 T CA -0.729 61.478 62.100 0.179 0.000 1.023 42 T CB 1.988 71.030 68.868 0.289 0.000 1.123 42 T HN 0.015 nan 8.240 nan 0.000 0.512 43 E N 0.637 120.938 120.200 0.169 0.000 2.331 43 E HA 0.254 4.604 4.350 0.000 0.000 0.272 43 E C 0.102 176.509 176.600 -0.322 0.000 1.036 43 E CA -0.618 55.775 56.400 -0.011 0.000 0.864 43 E CB 1.022 30.685 29.700 -0.062 0.000 1.035 43 E HN 0.402 nan 8.360 nan 0.000 0.408 44 R N 3.319 123.258 120.500 -0.935 0.000 2.537 44 R HA 0.108 4.448 4.340 0.000 0.000 0.280 44 R C -2.109 173.791 176.300 -0.667 0.000 1.058 44 R CA -1.263 53.884 56.100 -1.588 0.000 1.057 44 R CB 0.210 29.437 30.300 -1.789 0.000 0.973 44 R HN 0.281 nan 8.270 nan 0.000 0.438 45 P HA 0.077 nan 4.420 nan 0.000 0.271 45 P C -0.374 176.779 177.300 -0.245 0.000 1.244 45 P CA -0.303 62.650 63.100 -0.244 0.000 0.793 45 P CB 0.509 32.124 31.700 -0.142 0.000 0.984 46 G N 0.041 108.724 108.800 -0.195 0.000 2.684 46 G HA2 0.071 4.031 3.960 0.000 0.000 0.255 46 G HA3 0.071 4.031 3.960 0.000 0.000 0.255 46 G C 0.848 175.618 174.900 -0.217 0.000 1.219 46 G CA -0.533 44.455 45.100 -0.188 0.000 0.901 46 G HN 0.427 nan 8.290 nan 0.000 0.548 47 M N -0.329 119.154 119.600 -0.195 0.000 2.446 47 M HA -0.015 4.465 4.480 0.000 0.000 0.263 47 M C 1.608 177.663 176.300 -0.407 0.000 1.066 47 M CA 0.646 55.827 55.300 -0.199 0.000 1.087 47 M CB -0.094 32.442 32.600 -0.106 0.000 1.406 47 M HN 0.220 nan 8.290 nan 0.000 0.459 48 L N -0.800 120.137 121.223 -0.478 0.000 2.585 48 L HA 0.093 4.433 4.340 0.000 0.000 0.226 48 L C 0.544 176.844 176.870 -0.950 0.000 1.113 48 L CA 0.800 55.161 54.840 -0.799 0.000 0.876 48 L CB -0.339 41.507 42.059 -0.355 0.000 1.072 48 L HN -0.007 nan 8.230 nan 0.000 0.468 49 D N -0.833 119.218 120.400 -0.582 0.000 2.522 49 D HA 0.028 4.668 4.640 0.000 0.000 0.218 49 D C 1.210 177.341 176.300 -0.282 0.000 1.149 49 D CA -0.085 53.708 54.000 -0.345 0.000 0.981 49 D CB 0.091 40.782 40.800 -0.182 0.000 1.041 49 D HN 0.008 nan 8.370 nan 0.000 0.518 50 F N 0.547 120.497 119.950 -0.001 0.000 2.146 50 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 50 F C 2.553 178.361 175.800 0.013 0.000 1.096 50 F CA 0.851 58.855 58.000 0.007 0.000 1.275 50 F CB -0.843 38.161 39.000 0.006 0.000 1.008 50 F HN 0.220 nan 8.300 nan 0.000 0.480 51 T N -0.362 114.296 114.554 0.174 0.000 2.737 51 T HA -0.104 4.246 4.350 0.000 0.000 0.265 51 T C 2.395 177.122 174.700 0.046 0.000 1.038 51 T CA 1.475 63.627 62.100 0.087 0.000 1.144 51 T CB -1.037 67.862 68.868 0.051 0.000 0.866 51 T HN 0.432 nan 8.240 nan 0.000 0.434 52 G N 1.379 110.198 108.800 0.030 0.000 2.418 52 G HA2 -0.200 3.760 3.960 0.000 0.000 0.217 52 G HA3 -0.200 3.760 3.960 0.000 0.000 0.217 52 G C 1.627 176.589 174.900 0.104 0.000 1.158 52 G CA 0.668 45.792 45.100 0.041 0.000 0.771 52 G HN 0.402 nan 8.290 nan 0.000 0.545 53 K N 0.339 120.781 120.400 0.070 0.000 2.057 53 K HA 0.017 4.337 4.320 0.000 0.000 0.207 53 K C 2.961 179.686 176.600 0.209 0.000 1.049 53 K CA 0.982 57.336 56.287 0.111 0.000 0.931 53 K CB -0.203 32.327 32.500 0.049 0.000 0.714 53 K HN 0.271 nan 8.250 nan 0.000 0.440 54 A N 1.600 124.521 122.820 0.167 0.000 1.902 54 A HA -0.197 4.123 4.320 0.000 0.000 0.217 54 A C 1.890 179.585 177.584 0.185 0.000 1.181 54 A CA 1.549 53.686 52.037 0.166 0.000 0.623 54 A CB -0.265 18.812 19.000 0.128 0.000 0.818 54 A HN 0.195 nan 8.150 nan 0.000 0.443 55 K N -1.884 118.595 120.400 0.131 0.000 2.026 55 K HA -0.200 4.120 4.320 0.000 0.000 0.208 55 K C 1.812 178.658 176.600 0.410 0.000 1.048 55 K CA 1.616 57.959 56.287 0.093 0.000 0.929 55 K CB -0.290 32.007 32.500 -0.337 0.000 0.713 55 K HN 0.692 nan 8.250 nan 0.000 0.439 56 W N 2.569 124.003 121.300 0.223 0.000 2.355 56 W HA -0.218 4.442 4.660 -0.000 0.000 0.309 56 W C 1.420 178.056 176.519 0.196 0.000 1.206 56 W CA 1.611 59.108 57.345 0.254 0.000 1.284 56 W CB -0.027 29.508 29.460 0.124 0.000 1.145 56 W HN 0.083 nan 8.180 nan 0.000 0.502 57 D N -0.033 120.651 120.400 0.472 0.000 2.144 57 D HA -0.185 4.455 4.640 0.000 0.000 0.199 57 D C 2.246 178.636 176.300 0.150 0.000 0.984 57 D CA 1.902 56.079 54.000 0.296 0.000 0.834 57 D CB -0.959 40.005 40.800 0.274 0.000 0.955 57 D HN 0.246 nan 8.370 nan 0.000 0.465 58 A N 0.401 123.346 122.820 0.209 0.000 1.902 58 A HA -0.181 4.139 4.320 0.000 0.000 0.217 58 A C 2.089 179.767 177.584 0.156 0.000 1.181 58 A CA 1.275 53.425 52.037 0.188 0.000 0.623 58 A CB -0.975 18.181 19.000 0.261 0.000 0.818 58 A HN 0.357 nan 8.150 nan 0.000 0.443 59 W N 1.350 122.613 121.300 -0.062 0.000 2.409 59 W HA -0.099 4.562 4.660 0.000 0.000 0.299 59 W C 1.770 178.089 176.519 -0.332 0.000 1.203 59 W CA 1.286 58.499 57.345 -0.221 0.000 1.298 59 W CB -0.883 28.445 29.460 -0.219 0.000 1.127 59 W HN 0.445 nan 8.180 nan 0.000 0.528 60 N N 0.896 119.353 118.700 -0.406 0.000 2.149 60 N HA -0.254 4.486 4.740 0.000 0.000 0.188 60 N C 1.797 177.158 175.510 -0.248 0.000 1.019 60 N CA 2.040 54.746 53.050 -0.572 0.000 0.857 60 N CB -0.650 37.379 38.487 -0.763 0.000 0.997 60 N HN 0.412 nan 8.380 nan 0.000 0.426 61 E N -0.128 120.002 120.200 -0.116 0.000 2.265 61 E HA -0.143 4.207 4.350 0.000 0.000 0.196 61 E C 1.143 177.697 176.600 -0.078 0.000 0.996 61 E CA 0.694 57.060 56.400 -0.057 0.000 0.832 61 E CB -0.057 29.642 29.700 -0.002 0.000 0.756 61 E HN 0.491 nan 8.360 nan 0.000 0.491 62 L N 0.793 121.953 121.223 -0.105 0.000 2.592 62 L HA 0.131 4.471 4.340 0.000 0.000 0.227 62 L C 1.214 178.023 176.870 -0.103 0.000 1.127 62 L CA -0.164 54.599 54.840 -0.127 0.000 0.884 62 L CB -0.129 41.803 42.059 -0.211 0.000 1.065 62 L HN -0.060 nan 8.230 nan 0.000 0.457 63 K N 1.407 121.732 120.400 -0.126 0.000 2.504 63 K HA 0.024 4.344 4.320 0.000 0.000 0.278 63 K C 1.109 177.658 176.600 -0.086 0.000 1.025 63 K CA 1.132 57.340 56.287 -0.132 0.000 1.093 63 K CB 0.261 32.660 32.500 -0.169 0.000 0.873 63 K HN 0.301 nan 8.250 nan 0.000 0.483 64 G N 2.750 111.506 108.800 -0.073 0.000 2.195 64 G HA2 -0.225 3.735 3.960 0.000 0.000 0.246 64 G HA3 -0.225 3.735 3.960 0.000 0.000 0.246 64 G C 0.148 175.021 174.900 -0.045 0.000 0.984 64 G CA 0.292 45.361 45.100 -0.053 0.000 0.633 64 G HN 0.637 nan 8.290 nan 0.000 0.525 65 T N 2.248 116.770 114.554 -0.054 0.000 2.851 65 T HA 0.520 4.870 4.350 0.000 0.000 0.298 65 T C 0.983 175.653 174.700 -0.050 0.000 0.977 65 T CA 0.544 62.615 62.100 -0.050 0.000 1.126 65 T CB 1.257 70.079 68.868 -0.076 0.000 0.916 65 T HN 1.178 nan 8.240 nan 0.000 0.529 66 S N 3.401 119.076 115.700 -0.040 0.000 2.579 66 S HA 0.171 4.641 4.470 0.000 0.000 0.275 66 S C 1.275 175.834 174.600 -0.068 0.000 1.345 66 S CA -0.540 57.631 58.200 -0.048 0.000 1.031 66 S CB 0.771 63.949 63.200 -0.037 0.000 0.892 66 S HN 0.688 nan 8.310 nan 0.000 0.529 67 K N 1.473 121.819 120.400 -0.091 0.000 2.057 67 K HA -0.121 4.199 4.320 0.000 0.000 0.207 67 K C 2.192 178.703 176.600 -0.147 0.000 1.049 67 K CA 1.880 58.082 56.287 -0.141 0.000 0.931 67 K CB -0.197 32.204 32.500 -0.165 0.000 0.714 67 K HN 0.740 nan 8.250 nan 0.000 0.440 68 E N 0.642 120.778 120.200 -0.108 0.000 2.106 68 E HA -0.162 4.188 4.350 0.000 0.000 0.192 68 E C 1.514 178.090 176.600 -0.040 0.000 0.984 68 E CA 0.990 57.337 56.400 -0.088 0.000 0.806 68 E CB 0.056 29.719 29.700 -0.062 0.000 0.750 68 E HN 0.239 nan 8.360 nan 0.000 0.458 69 D N 0.529 120.916 120.400 -0.020 0.000 2.117 69 D HA -0.132 4.508 4.640 0.000 0.000 0.197 69 D C 1.856 178.192 176.300 0.059 0.000 0.987 69 D CA 1.283 55.295 54.000 0.020 0.000 0.829 69 D CB -0.259 40.552 40.800 0.018 0.000 0.961 69 D HN 0.155 nan 8.370 nan 0.000 0.460 70 A N 0.567 123.404 122.820 0.029 0.000 1.902 70 A HA -0.184 4.136 4.320 0.000 0.000 0.217 70 A C 2.191 179.855 177.584 0.134 0.000 1.181 70 A CA 1.619 53.710 52.037 0.091 0.000 0.623 70 A CB -0.608 18.359 19.000 -0.055 0.000 0.818 70 A HN 0.242 nan 8.150 nan 0.000 0.443 71 M N -0.630 118.963 119.600 -0.011 0.000 2.099 71 M HA -0.165 4.315 4.480 0.000 0.000 0.262 71 M C 2.023 178.431 176.300 0.181 0.000 1.067 71 M CA 1.982 57.271 55.300 -0.018 0.000 1.124 71 M CB -0.186 32.265 32.600 -0.248 0.000 1.353 71 M HN 0.344 nan 8.290 nan 0.000 0.410 72 K N 0.155 120.625 120.400 0.117 0.000 2.063 72 K HA -0.135 4.185 4.320 0.000 0.000 0.208 72 K C 1.981 178.680 176.600 0.166 0.000 1.048 72 K CA 1.470 57.835 56.287 0.130 0.000 0.928 72 K CB -0.351 32.198 32.500 0.082 0.000 0.713 72 K HN 0.450 nan 8.250 nan 0.000 0.442 73 A N 0.797 123.732 122.820 0.191 0.000 1.883 73 A HA -0.228 4.092 4.320 0.000 0.000 0.217 73 A C 2.076 179.824 177.584 0.274 0.000 1.186 73 A CA 1.453 53.621 52.037 0.219 0.000 0.624 73 A CB -0.860 18.278 19.000 0.229 0.000 0.822 73 A HN 0.425 nan 8.150 nan 0.000 0.444 74 Y N 0.371 120.805 120.300 0.222 0.000 2.128 74 Y HA -0.214 4.336 4.550 -0.000 0.000 0.284 74 Y C 2.056 178.082 175.900 0.210 0.000 1.154 74 Y CA 2.038 60.307 58.100 0.283 0.000 1.149 74 Y CB -0.257 38.442 38.460 0.399 0.000 0.976 74 Y HN 0.274 nan 8.280 nan 0.000 0.505 75 I N 0.397 121.203 120.570 0.393 0.000 2.226 75 I HA -0.343 3.827 4.170 0.000 0.000 0.245 75 I C 2.567 178.727 176.117 0.073 0.000 1.100 75 I CA 1.645 63.084 61.300 0.232 0.000 1.374 75 I CB -0.614 37.538 38.000 0.252 0.000 1.057 75 I HN 0.390 nan 8.210 nan 0.000 0.413 76 N N 1.306 120.049 118.700 0.072 0.000 2.120 76 N HA -0.254 4.486 4.740 0.000 0.000 0.188 76 N C 1.926 177.388 175.510 -0.080 0.000 1.024 76 N CA 1.489 54.541 53.050 0.003 0.000 0.852 76 N CB 0.079 38.576 38.487 0.016 0.000 1.003 76 N HN 0.142 nan 8.380 nan 0.000 0.424 77 K N 0.991 121.314 120.400 -0.127 0.000 2.057 77 K HA -0.006 4.314 4.320 0.000 0.000 0.206 77 K C 1.999 178.462 176.600 -0.230 0.000 1.050 77 K CA 0.957 57.075 56.287 -0.282 0.000 0.935 77 K CB -0.568 31.677 32.500 -0.425 0.000 0.715 77 K HN -0.008 nan 8.250 nan 0.000 0.439 78 V N 1.744 121.519 119.914 -0.232 0.000 2.332 78 V HA -0.226 3.894 4.120 0.000 0.000 0.248 78 V C 2.229 178.267 176.094 -0.093 0.000 1.055 78 V CA 2.027 64.219 62.300 -0.181 0.000 1.038 78 V CB -0.506 31.200 31.823 -0.195 0.000 0.651 78 V HN 0.373 nan 8.190 nan 0.000 0.450 79 E N -0.140 120.017 120.200 -0.071 0.000 2.085 79 E HA -0.248 4.102 4.350 0.000 0.000 0.194 79 E C 2.218 178.777 176.600 -0.068 0.000 0.994 79 E CA 1.278 57.648 56.400 -0.049 0.000 0.801 79 E CB -0.273 29.409 29.700 -0.030 0.000 0.743 79 E HN 0.702 nan 8.360 nan 0.000 0.453 80 E N 0.651 120.791 120.200 -0.099 0.000 2.077 80 E HA -0.154 4.196 4.350 0.000 0.000 0.193 80 E C 2.305 178.827 176.600 -0.130 0.000 0.989 80 E CA 0.669 56.995 56.400 -0.123 0.000 0.800 80 E CB -0.016 29.587 29.700 -0.161 0.000 0.746 80 E HN 0.205 nan 8.360 nan 0.000 0.452 81 L N 0.343 121.506 121.223 -0.101 0.000 2.093 81 L HA -0.159 4.181 4.340 0.000 0.000 0.208 81 L C 2.579 179.459 176.870 0.017 0.000 1.085 81 L CA 1.082 55.909 54.840 -0.022 0.000 0.755 81 L CB -0.257 41.835 42.059 0.055 0.000 0.904 81 L HN 0.029 nan 8.230 nan 0.000 0.435 82 K N 0.302 120.700 120.400 -0.004 0.000 2.057 82 K HA -0.176 4.144 4.320 0.000 0.000 0.207 82 K C 2.135 178.723 176.600 -0.020 0.000 1.049 82 K CA 1.318 57.611 56.287 0.011 0.000 0.931 82 K CB -0.034 32.467 32.500 0.001 0.000 0.714 82 K HN 0.220 nan 8.250 nan 0.000 0.440 83 K N 0.751 121.115 120.400 -0.060 0.000 2.097 83 K HA -0.156 4.164 4.320 0.000 0.000 0.205 83 K C 2.122 178.648 176.600 -0.124 0.000 1.050 83 K CA 1.168 57.408 56.287 -0.078 0.000 0.938 83 K CB 0.033 32.483 32.500 -0.083 0.000 0.718 83 K HN 0.052 nan 8.250 nan 0.000 0.442 84 K N -0.233 120.037 120.400 -0.217 0.000 2.076 84 K HA -0.103 4.217 4.320 0.000 0.000 0.204 84 K C 1.309 177.664 176.600 -0.409 0.000 1.051 84 K CA 1.283 57.324 56.287 -0.409 0.000 0.949 84 K CB 0.144 32.228 32.500 -0.693 0.000 0.726 84 K HN 0.075 nan 8.250 nan 0.000 0.443 85 Y N -0.654 119.627 120.300 -0.031 0.000 2.535 85 Y HA 0.319 4.869 4.550 0.000 0.000 0.266 85 Y C 0.697 176.587 175.900 -0.016 0.000 1.088 85 Y CA 0.286 58.372 58.100 -0.024 0.000 1.285 85 Y CB 1.016 39.461 38.460 -0.026 0.000 1.166 85 Y HN 0.243 nan 8.280 nan 0.000 0.525 86 G N 1.472 110.338 108.800 0.110 0.000 2.692 86 G HA2 -0.060 3.900 3.960 0.000 0.000 0.686 86 G HA3 -0.060 3.900 3.960 0.000 0.000 0.686 86 G C -0.005 174.938 174.900 0.071 0.000 1.243 86 G CA -0.789 44.350 45.100 0.066 0.000 0.782 86 G HN 0.931 nan 8.290 nan 0.000 0.625 87 I N 0.000 120.597 120.570 0.045 0.000 2.984 87 I HA 0.000 4.170 4.170 0.000 0.000 0.288 87 I CA 0.000 61.326 61.300 0.043 0.000 1.566 87 I CB 0.000 38.016 38.000 0.027 0.000 1.214 87 I HN 0.000 nan 8.210 nan 0.000 0.494