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 3mxg_1_F DATA FIRST_RESID 1 DATA SEQUENCE ADcAKGKIEF SKYNEDDTFT VKVDGKEYWT SRWNLQPLLL SAQLTGMTVT DATA SEQUENCE IKSSTcESGS GFAEVQFNND 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 0.000 1 A C 0.000 177.516 177.584 -0.114 0.000 0.000 1 A CA 0.000 51.989 52.037 -0.079 0.000 0.000 1 A CB 0.000 18.960 19.000 -0.067 0.000 0.000 2 D N 1.776 122.111 120.400 -0.108 0.000 2.344 2 D HA 0.311 4.951 4.640 -0.001 0.000 0.253 2 D C 0.972 177.184 176.300 -0.148 0.000 1.255 2 D CA -0.081 53.836 54.000 -0.138 0.000 0.894 2 D CB 0.710 41.445 40.800 -0.108 0.000 1.067 2 D HN 0.487 nan 8.370 nan 0.000 0.492 3 c N 2.093 120.554 118.600 -0.232 0.000 2.533 3 c HA 0.464 5.034 4.570 -0.001 0.000 0.272 3 c C 1.048 175.053 174.090 -0.143 0.000 1.371 3 c CA -0.034 56.157 56.329 -0.230 0.000 1.758 3 c CB -0.757 41.445 42.510 -0.514 0.000 1.972 3 c HN 0.722 nan 8.230 nan 0.000 0.522 4 A N 0.047 122.760 122.820 -0.179 0.000 2.547 4 A HA 0.575 4.895 4.320 -0.001 0.000 0.300 4 A C -1.035 176.475 177.584 -0.123 0.000 1.061 4 A CA -0.466 51.516 52.037 -0.090 0.000 0.808 4 A CB 0.685 19.696 19.000 0.019 0.000 1.304 4 A HN 0.263 nan 8.150 nan 0.000 0.393 5 K N 0.975 121.326 120.400 -0.081 0.000 2.208 5 K HA 0.816 5.136 4.320 -0.001 0.000 0.247 5 K C 0.284 176.851 176.600 -0.055 0.000 0.953 5 K CA 0.402 56.642 56.287 -0.079 0.000 0.837 5 K CB 1.965 34.426 32.500 -0.064 0.000 1.131 5 K HN 2.106 nan 8.250 nan 0.000 0.431 6 G N 1.654 110.424 108.800 -0.050 0.000 2.369 6 G HA2 -0.001 3.958 3.960 -0.001 0.000 0.295 6 G HA3 -0.001 3.958 3.960 -0.001 0.000 0.295 6 G C -1.702 173.184 174.900 -0.024 0.000 1.298 6 G CA -0.938 44.144 45.100 -0.030 0.000 0.940 6 G HN 0.393 nan 8.290 nan 0.000 0.536 7 K N -0.542 119.854 120.400 -0.007 0.000 2.106 7 K HA 0.607 4.927 4.320 -0.001 0.000 0.246 7 K C -0.102 176.502 176.600 0.007 0.000 0.987 7 K CA -0.738 55.557 56.287 0.012 0.000 0.904 7 K CB 1.877 34.393 32.500 0.025 0.000 1.071 7 K HN 0.407 nan 8.250 nan 0.000 0.453 8 I N 2.382 122.970 120.570 0.030 0.000 2.379 8 I HA -0.042 4.128 4.170 -0.001 0.000 0.290 8 I C 1.335 177.477 176.117 0.041 0.000 1.063 8 I CA 0.310 61.624 61.300 0.023 0.000 1.351 8 I CB 0.475 38.517 38.000 0.070 0.000 1.410 8 I HN 0.576 nan 8.210 nan 0.000 0.505 9 E N 6.261 126.468 120.200 0.012 0.000 2.170 9 E HA 0.022 4.372 4.350 -0.001 0.000 0.191 9 E C -0.261 176.460 176.600 0.202 0.000 0.981 9 E CA 0.692 57.140 56.400 0.080 0.000 0.830 9 E CB 0.214 29.957 29.700 0.071 0.000 0.775 9 E HN 0.570 nan 8.360 nan 0.000 0.470 10 F N -0.693 119.277 119.950 0.033 0.000 2.773 10 F HA 0.580 5.107 4.527 -0.001 0.000 0.314 10 F C -1.556 174.261 175.800 0.028 0.000 1.160 10 F CA -1.391 56.627 58.000 0.031 0.000 0.920 10 F CB 1.116 40.122 39.000 0.011 0.000 1.323 10 F HN -0.197 nan 8.300 nan 0.000 0.457 11 S N 1.056 116.967 115.700 0.352 0.000 2.549 11 S HA 0.744 5.213 4.470 -0.001 0.000 0.280 11 S C -1.605 173.053 174.600 0.096 0.000 1.109 11 S CA -0.914 57.342 58.200 0.094 0.000 0.905 11 S CB 2.187 65.472 63.200 0.141 0.000 1.081 11 S HN 1.044 nan 8.310 nan 0.000 0.477 12 K N 1.201 121.457 120.400 -0.240 0.000 2.535 12 K HA 0.360 4.680 4.320 -0.001 0.000 0.250 12 K C -2.127 174.287 176.600 -0.311 0.000 0.948 12 K CA -0.671 55.551 56.287 -0.109 0.000 0.796 12 K CB 1.541 34.101 32.500 0.100 0.000 1.216 12 K HN 0.754 nan 8.250 nan 0.000 0.432 13 Y N 4.722 124.929 120.300 -0.155 0.000 2.452 13 Y HA 0.282 4.831 4.550 -0.001 0.000 0.348 13 Y C -0.674 175.258 175.900 0.054 0.000 0.985 13 Y CA -0.291 57.841 58.100 0.054 0.000 1.214 13 Y CB 0.477 39.087 38.460 0.249 0.000 1.136 13 Y HN 0.538 nan 8.280 nan 0.000 0.523 14 N N 5.484 124.071 118.700 -0.189 0.000 2.498 14 N HA 0.010 4.750 4.740 -0.001 0.000 0.287 14 N C 1.149 176.594 175.510 -0.108 0.000 1.097 14 N CA -0.313 52.676 53.050 -0.102 0.000 0.973 14 N CB 1.195 39.609 38.487 -0.121 0.000 1.153 14 N HN 0.781 nan 8.380 nan 0.000 0.472 15 E N 1.556 121.755 120.200 -0.002 0.000 2.147 15 E HA -0.252 4.098 4.350 -0.001 0.000 0.199 15 E C -0.015 176.571 176.600 -0.022 0.000 1.005 15 E CA 1.438 57.855 56.400 0.028 0.000 0.810 15 E CB 0.003 29.714 29.700 0.019 0.000 0.736 15 E HN 0.661 nan 8.360 nan 0.000 0.460 16 D N 0.172 120.526 120.400 -0.078 0.000 2.332 16 D HA -0.091 4.548 4.640 -0.001 0.000 0.244 16 D C -0.258 175.984 176.300 -0.097 0.000 1.136 16 D CA 0.607 54.553 54.000 -0.090 0.000 0.884 16 D CB -0.314 40.408 40.800 -0.131 0.000 0.906 16 D HN 0.043 nan 8.370 nan 0.000 0.520 17 D N -0.840 119.483 120.400 -0.128 0.000 3.090 17 D HA -0.147 4.493 4.640 -0.001 0.000 0.215 17 D C -0.139 176.098 176.300 -0.104 0.000 1.140 17 D CA 1.412 55.330 54.000 -0.138 0.000 0.937 17 D CB -2.086 38.694 40.800 -0.034 0.000 1.108 17 D HN 0.583 nan 8.370 nan 0.000 0.420 18 T N -2.511 111.972 114.554 -0.120 0.000 2.927 18 T HA 0.666 5.015 4.350 -0.001 0.000 0.281 18 T C -0.215 174.517 174.700 0.054 0.000 0.998 18 T CA -0.846 61.272 62.100 0.030 0.000 1.019 18 T CB 2.066 70.947 68.868 0.021 0.000 1.061 18 T HN 0.036 nan 8.240 nan 0.000 0.518 19 F N 0.603 120.588 119.950 0.058 0.000 2.518 19 F HA 0.551 5.078 4.527 -0.000 0.000 0.323 19 F C -0.413 175.535 175.800 0.246 0.000 1.129 19 F CA -0.426 57.641 58.000 0.111 0.000 0.920 19 F CB 2.120 41.202 39.000 0.135 0.000 1.160 19 F HN 0.716 nan 8.300 nan 0.000 0.440 20 T N 5.683 120.142 114.554 -0.158 0.000 2.823 20 T HA 0.654 5.003 4.350 -0.001 0.000 0.279 20 T C -0.830 173.831 174.700 -0.065 0.000 0.998 20 T CA -0.586 61.555 62.100 0.069 0.000 0.994 20 T CB 1.420 70.334 68.868 0.077 0.000 0.960 20 T HN 0.494 nan 8.240 nan 0.000 0.448 21 V N 0.706 120.650 119.914 0.050 0.000 2.960 21 V HA 0.764 4.883 4.120 -0.001 0.000 0.315 21 V C -0.597 175.298 176.094 -0.332 0.000 1.087 21 V CA -1.256 60.981 62.300 -0.105 0.000 0.982 21 V CB 1.968 33.836 31.823 0.075 0.000 1.039 21 V HN 0.789 nan 8.190 nan 0.000 0.437 22 K N 1.876 121.938 120.400 -0.563 0.000 2.394 22 K HA 0.783 5.103 4.320 -0.001 0.000 0.260 22 K C -1.846 174.598 176.600 -0.259 0.000 0.967 22 K CA -0.518 55.443 56.287 -0.543 0.000 0.855 22 K CB 1.887 33.822 32.500 -0.942 0.000 1.101 22 K HN 0.715 nan 8.250 nan 0.000 0.433 23 V N 4.046 123.873 119.914 -0.145 0.000 2.577 23 V HA 0.132 4.252 4.120 -0.001 0.000 0.303 23 V C -0.387 175.682 176.094 -0.040 0.000 1.042 23 V CA -0.541 61.715 62.300 -0.073 0.000 0.872 23 V CB 1.495 33.280 31.823 -0.064 0.000 0.998 23 V HN 1.057 nan 8.190 nan 0.000 0.423 24 D N 3.934 124.313 120.400 -0.035 0.000 2.737 24 D HA -0.174 4.466 4.640 -0.001 0.000 0.233 24 D C 1.201 177.486 176.300 -0.025 0.000 1.155 24 D CA 2.312 56.300 54.000 -0.021 0.000 0.667 24 D CB -0.980 39.812 40.800 -0.014 0.000 1.060 24 D HN 1.563 nan 8.370 nan 0.000 0.427 25 G N -1.011 107.762 108.800 -0.044 0.000 2.175 25 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.244 25 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.244 25 G C 0.305 175.152 174.900 -0.088 0.000 0.982 25 G CA 0.468 45.541 45.100 -0.045 0.000 0.641 25 G HN 0.574 nan 8.290 nan 0.000 0.527 26 K N 0.464 120.779 120.400 -0.141 0.000 2.318 26 K HA 0.555 4.874 4.320 -0.001 0.000 0.249 26 K C -0.569 175.742 176.600 -0.482 0.000 0.942 26 K CA -0.717 55.392 56.287 -0.296 0.000 0.808 26 K CB 1.964 34.285 32.500 -0.298 0.000 1.189 26 K HN 0.282 nan 8.250 nan 0.000 0.428 27 E N 1.779 121.641 120.200 -0.564 0.000 2.191 27 E HA 0.313 4.662 4.350 -0.001 0.000 0.278 27 E C -1.298 174.930 176.600 -0.619 0.000 0.972 27 E CA -0.662 55.457 56.400 -0.469 0.000 0.804 27 E CB 1.144 30.720 29.700 -0.206 0.000 1.110 27 E HN 0.333 nan 8.360 nan 0.000 0.394 28 Y N 1.998 122.297 120.300 -0.001 0.000 2.421 28 Y HA 0.289 4.839 4.550 -0.000 0.000 0.339 28 Y C -0.449 175.669 175.900 0.362 0.000 0.996 28 Y CA -1.232 56.921 58.100 0.088 0.000 1.046 28 Y CB 1.069 39.446 38.460 -0.140 0.000 1.226 28 Y HN 0.502 nan 8.280 nan 0.000 0.445 29 W N 1.372 122.930 121.300 0.430 0.000 2.516 29 W HA 0.791 5.451 4.660 -0.001 0.000 0.343 29 W C -1.148 175.428 176.519 0.095 0.000 1.094 29 W CA -1.004 56.519 57.345 0.297 0.000 1.250 29 W CB 1.455 30.991 29.460 0.126 0.000 1.308 29 W HN 0.528 nan 8.180 nan 0.000 0.588 30 T N 0.453 115.061 114.554 0.090 0.000 2.908 30 T HA 0.306 4.656 4.350 -0.001 0.000 0.290 30 T C 0.661 175.466 174.700 0.175 0.000 1.034 30 T CA -0.200 61.710 62.100 -0.318 0.000 1.010 30 T CB 1.474 69.829 68.868 -0.854 0.000 1.068 30 T HN 0.479 nan 8.240 nan 0.000 0.481 31 S N 2.316 118.095 115.700 0.130 0.000 2.539 31 S HA 0.228 4.698 4.470 -0.001 0.000 0.221 31 S C 0.496 175.172 174.600 0.127 0.000 0.987 31 S CA -0.581 57.737 58.200 0.198 0.000 0.929 31 S CB 0.123 63.481 63.200 0.263 0.000 0.832 31 S HN 0.570 nan 8.310 nan 0.000 0.492 32 R N 3.163 123.654 120.500 -0.016 0.000 2.459 32 R HA 0.046 4.385 4.340 -0.001 0.000 0.301 32 R C 1.269 177.501 176.300 -0.113 0.000 1.286 32 R CA -0.322 55.719 56.100 -0.099 0.000 1.046 32 R CB -1.005 29.184 30.300 -0.185 0.000 1.071 32 R HN 0.706 nan 8.270 nan 0.000 0.512 33 W N 4.243 125.537 121.300 -0.010 0.000 2.321 33 W HA -0.258 4.402 4.660 -0.000 0.000 0.285 33 W C 0.607 177.107 176.519 -0.033 0.000 1.213 33 W CA 1.166 58.508 57.345 -0.005 0.000 1.205 33 W CB -0.861 28.614 29.460 0.026 0.000 1.134 33 W HN 0.400 nan 8.180 nan 0.000 0.549 34 N N 1.568 119.803 118.700 -0.775 0.000 2.515 34 N HA -0.104 4.636 4.740 -0.001 0.000 0.185 34 N C 1.673 176.998 175.510 -0.308 0.000 1.109 34 N CA 0.731 53.407 53.050 -0.622 0.000 0.903 34 N CB -1.063 36.938 38.487 -0.810 0.000 0.969 34 N HN 0.318 nan 8.380 nan 0.000 0.450 35 L N 0.430 121.512 121.223 -0.235 0.000 2.313 35 L HA -0.030 4.309 4.340 -0.001 0.000 0.214 35 L C 2.404 179.163 176.870 -0.185 0.000 1.119 35 L CA 0.534 55.302 54.840 -0.120 0.000 0.809 35 L CB -0.172 41.854 42.059 -0.054 0.000 0.933 35 L HN 0.148 nan 8.230 nan 0.000 0.449 36 Q N 0.600 120.201 119.800 -0.331 0.000 1.985 36 Q HA -0.210 4.129 4.340 -0.001 0.000 0.207 36 Q C -0.593 175.174 176.000 -0.389 0.000 0.996 36 Q CA 1.748 57.132 55.803 -0.700 0.000 0.851 36 Q CB -1.356 27.034 28.738 -0.579 0.000 0.921 36 Q HN 0.422 nan 8.270 nan 0.000 0.418 37 P HA -0.126 nan 4.420 nan 0.000 0.222 37 P C 1.227 178.480 177.300 -0.077 0.000 1.147 37 P CA 1.165 64.211 63.100 -0.089 0.000 0.790 37 P CB -0.073 31.597 31.700 -0.051 0.000 0.780 38 L N -1.303 119.864 121.223 -0.094 0.000 2.072 38 L HA -0.087 4.253 4.340 -0.001 0.000 0.205 38 L C 2.735 179.614 176.870 0.015 0.000 1.079 38 L CA 1.114 55.890 54.840 -0.107 0.000 0.752 38 L CB -0.998 40.984 42.059 -0.129 0.000 0.906 38 L HN -0.085 nan 8.230 nan 0.000 0.436 39 L N -0.584 120.716 121.223 0.129 0.000 2.027 39 L HA -0.230 4.110 4.340 -0.001 0.000 0.206 39 L C 2.584 179.590 176.870 0.227 0.000 1.074 39 L CA 0.777 55.782 54.840 0.275 0.000 0.745 39 L CB -0.509 41.745 42.059 0.324 0.000 0.898 39 L HN 0.190 nan 8.230 nan 0.000 0.433 40 L N -0.405 120.919 121.223 0.168 0.000 2.013 40 L HA -0.269 4.070 4.340 -0.001 0.000 0.212 40 L C 2.661 179.605 176.870 0.123 0.000 1.073 40 L CA 1.915 56.867 54.840 0.187 0.000 0.753 40 L CB -0.570 41.586 42.059 0.162 0.000 0.890 40 L HN 0.122 nan 8.230 nan 0.000 0.432 41 S N -0.620 115.118 115.700 0.064 0.000 2.383 41 S HA -0.215 4.254 4.470 -0.001 0.000 0.229 41 S C 2.043 176.671 174.600 0.048 0.000 1.030 41 S CA 1.180 59.396 58.200 0.027 0.000 1.002 41 S CB -0.589 62.588 63.200 -0.039 0.000 0.829 41 S HN 0.688 nan 8.310 nan 0.000 0.467 42 A N 0.871 123.747 122.820 0.095 0.000 1.930 42 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 42 A C 2.083 179.746 177.584 0.133 0.000 1.175 42 A CA 1.534 53.661 52.037 0.149 0.000 0.627 42 A CB -0.609 18.587 19.000 0.328 0.000 0.815 42 A HN 0.558 nan 8.150 nan 0.000 0.443 43 Q N -0.318 119.568 119.800 0.143 0.000 1.993 43 Q HA -0.132 4.208 4.340 -0.001 0.000 0.202 43 Q C 2.004 178.063 176.000 0.098 0.000 0.984 43 Q CA 1.566 57.446 55.803 0.129 0.000 0.837 43 Q CB -0.269 28.565 28.738 0.161 0.000 0.902 43 Q HN 0.645 nan 8.270 nan 0.000 0.423 44 L N 0.350 121.628 121.223 0.092 0.000 2.197 44 L HA -0.187 4.153 4.340 -0.001 0.000 0.215 44 L C 2.093 178.995 176.870 0.054 0.000 1.095 44 L CA 1.708 56.589 54.840 0.069 0.000 0.764 44 L CB -0.366 41.730 42.059 0.061 0.000 0.897 44 L HN 0.472 nan 8.230 nan 0.000 0.436 45 T N -4.458 110.128 114.554 0.054 0.000 3.129 45 T HA 0.299 4.648 4.350 -0.001 0.000 0.267 45 T C 1.201 175.929 174.700 0.047 0.000 1.018 45 T CA 0.203 62.328 62.100 0.042 0.000 0.903 45 T CB 0.549 69.436 68.868 0.032 0.000 1.067 45 T HN 0.372 nan 8.240 nan 0.000 0.549 46 G N 2.441 111.275 108.800 0.056 0.000 2.341 46 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.292 46 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.292 46 G C 0.075 175.008 174.900 0.054 0.000 1.021 46 G CA 0.330 45.462 45.100 0.053 0.000 0.905 46 G HN 0.629 nan 8.290 nan 0.000 0.508 47 M N 0.450 120.095 119.600 0.073 0.000 2.245 47 M HA 0.143 4.623 4.480 -0.001 0.000 0.344 47 M C 0.863 177.207 176.300 0.074 0.000 1.170 47 M CA 0.592 55.945 55.300 0.088 0.000 1.135 47 M CB 0.450 33.139 32.600 0.148 0.000 1.574 47 M HN 0.146 nan 8.290 nan 0.000 0.452 48 T N 3.672 118.257 114.554 0.052 0.000 2.794 48 T HA 0.406 4.756 4.350 -0.001 0.000 0.296 48 T C -0.299 174.399 174.700 -0.003 0.000 0.949 48 T CA -0.675 61.434 62.100 0.016 0.000 1.101 48 T CB 0.199 69.069 68.868 0.004 0.000 0.905 48 T HN 0.537 nan 8.240 nan 0.000 0.516 49 V N 1.578 121.457 119.914 -0.057 0.000 2.715 49 V HA 0.815 4.935 4.120 -0.001 0.000 0.310 49 V C -0.144 175.830 176.094 -0.199 0.000 1.054 49 V CA -0.853 61.346 62.300 -0.168 0.000 0.928 49 V CB 2.000 33.681 31.823 -0.237 0.000 1.007 49 V HN 0.760 nan 8.190 nan 0.000 0.437 50 T N 5.866 120.265 114.554 -0.257 0.000 2.770 50 T HA 0.604 4.954 4.350 -0.001 0.000 0.283 50 T C -0.257 174.244 174.700 -0.333 0.000 0.988 50 T CA -0.253 61.700 62.100 -0.244 0.000 0.957 50 T CB 0.903 69.662 68.868 -0.182 0.000 0.930 50 T HN 0.568 nan 8.240 nan 0.000 0.443 51 I N 3.707 124.037 120.570 -0.399 0.000 2.395 51 I HA 0.360 4.530 4.170 -0.001 0.000 0.289 51 I C 0.527 176.380 176.117 -0.440 0.000 1.023 51 I CA -0.483 60.477 61.300 -0.566 0.000 1.350 51 I CB 0.584 38.047 38.000 -0.894 0.000 1.409 51 I HN 0.504 nan 8.210 nan 0.000 0.507 52 K N 3.963 124.170 120.400 -0.322 0.000 2.397 52 K HA 0.677 4.997 4.320 -0.001 0.000 0.253 52 K C -0.779 175.724 176.600 -0.163 0.000 0.932 52 K CA -0.569 55.589 56.287 -0.216 0.000 0.795 52 K CB 2.667 35.081 32.500 -0.144 0.000 1.159 52 K HN 0.588 nan 8.250 nan 0.000 0.424 53 S N 0.128 115.730 115.700 -0.162 0.000 2.567 53 S HA 0.163 4.632 4.470 -0.001 0.000 0.270 53 S C 0.315 174.859 174.600 -0.093 0.000 1.152 53 S CA -0.569 57.558 58.200 -0.122 0.000 0.835 53 S CB 1.725 64.834 63.200 -0.152 0.000 1.115 53 S HN 0.511 nan 8.310 nan 0.000 0.459 54 S N 1.009 116.669 115.700 -0.068 0.000 2.447 54 S HA 0.071 4.541 4.470 -0.001 0.000 0.233 54 S C 0.682 175.261 174.600 -0.034 0.000 1.006 54 S CA 1.435 59.608 58.200 -0.045 0.000 0.957 54 S CB -0.214 62.966 63.200 -0.033 0.000 0.773 54 S HN 0.920 nan 8.310 nan 0.000 0.507 55 T N -3.071 111.461 114.554 -0.036 0.000 2.933 55 T HA 0.478 4.828 4.350 -0.001 0.000 0.305 55 T C -0.146 174.557 174.700 0.005 0.000 1.092 55 T CA -0.778 61.318 62.100 -0.006 0.000 1.008 55 T CB 1.507 70.386 68.868 0.018 0.000 1.102 55 T HN 0.002 nan 8.240 nan 0.000 0.469 56 c N 1.279 119.903 118.600 0.041 0.000 3.491 56 c HA 0.339 4.908 4.570 -0.001 0.000 0.298 56 c C 0.811 175.035 174.090 0.223 0.000 1.424 56 c CA -0.360 56.024 56.329 0.092 0.000 1.772 56 c CB -0.607 41.910 42.510 0.011 0.000 2.447 56 c HN 0.955 nan 8.230 nan 0.000 0.670 57 E N 1.915 122.200 120.200 0.143 0.000 2.313 57 E HA 0.150 4.499 4.350 -0.001 0.000 0.276 57 E C -0.108 176.537 176.600 0.074 0.000 1.031 57 E CA 0.537 56.996 56.400 0.097 0.000 0.857 57 E CB 0.951 30.683 29.700 0.054 0.000 1.040 57 E HN 0.198 nan 8.360 nan 0.000 0.408 58 S N 2.334 117.999 115.700 -0.059 0.000 2.691 58 S HA 0.066 4.536 4.470 -0.001 0.000 0.320 58 S C 1.094 175.656 174.600 -0.064 0.000 1.241 58 S CA 1.749 59.822 58.200 -0.212 0.000 1.028 58 S CB -0.371 62.725 63.200 -0.173 0.000 0.726 58 S HN 0.984 nan 8.310 nan 0.000 0.488 59 G N 2.730 111.491 108.800 -0.064 0.000 2.159 59 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.256 59 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.256 59 G C 0.132 175.264 174.900 0.385 0.000 0.977 59 G CA 0.260 45.456 45.100 0.160 0.000 0.652 59 G HN 0.841 nan 8.290 nan 0.000 0.531 60 S N -0.333 115.523 115.700 0.261 0.000 2.687 60 S HA 0.724 5.193 4.470 -0.001 0.000 0.283 60 S C 0.846 175.266 174.600 -0.299 0.000 1.170 60 S CA 0.037 58.346 58.200 0.181 0.000 1.008 60 S CB 1.637 64.945 63.200 0.180 0.000 1.026 60 S HN 1.211 nan 8.310 nan 0.000 0.541 61 G N 0.527 108.911 108.800 -0.694 0.000 2.476 61 G HA2 0.599 4.558 3.960 -0.001 0.000 0.269 61 G HA3 0.599 4.558 3.960 -0.001 0.000 0.269 61 G C -0.894 173.694 174.900 -0.520 0.000 1.195 61 G CA -0.422 43.825 45.100 -1.421 0.000 0.843 61 G HN 0.558 nan 8.290 nan 0.000 0.545 62 F N -1.307 118.279 119.950 -0.606 0.000 2.668 62 F HA 0.737 5.264 4.527 -0.001 0.000 0.309 62 F C 0.004 175.660 175.800 -0.240 0.000 1.117 62 F CA -1.003 56.785 58.000 -0.354 0.000 0.951 62 F CB 1.863 40.665 39.000 -0.331 0.000 1.323 62 F HN 0.716 nan 8.300 nan 0.000 0.451 63 A N 1.046 123.758 122.820 -0.179 0.000 2.699 63 A HA 0.302 4.622 4.320 -0.001 0.000 0.242 63 A C -0.511 177.052 177.584 -0.036 0.000 1.142 63 A CA -0.029 51.885 52.037 -0.205 0.000 1.008 63 A CB -0.301 18.587 19.000 -0.187 0.000 1.232 63 A HN 0.807 nan 8.150 nan 0.000 0.574 64 E N 0.241 120.472 120.200 0.052 0.000 2.187 64 E HA 0.591 4.940 4.350 -0.001 0.000 0.268 64 E C -1.787 174.823 176.600 0.016 0.000 0.896 64 E CA -0.536 55.872 56.400 0.013 0.000 0.766 64 E CB 2.149 31.828 29.700 -0.035 0.000 1.142 64 E HN 0.255 nan 8.360 nan 0.000 0.408 65 V N 4.603 124.477 119.914 -0.065 0.000 2.655 65 V HA 0.260 4.380 4.120 -0.001 0.000 0.301 65 V C -1.373 174.475 176.094 -0.410 0.000 1.082 65 V CA -0.478 61.668 62.300 -0.256 0.000 0.899 65 V CB 1.879 33.547 31.823 -0.257 0.000 1.014 65 V HN 0.830 nan 8.190 nan 0.000 0.429 66 Q N 4.373 123.930 119.800 -0.406 0.000 2.241 66 Q HA 0.573 4.912 4.340 -0.001 0.000 0.254 66 Q C -1.731 173.978 176.000 -0.485 0.000 0.917 66 Q CA -0.554 55.055 55.803 -0.325 0.000 0.919 66 Q CB 1.503 30.146 28.738 -0.160 0.000 1.237 66 Q HN 0.714 nan 8.270 nan 0.000 0.434 67 F N 2.957 122.896 119.950 -0.020 0.000 2.375 67 F HA 0.386 4.912 4.527 -0.001 0.000 0.361 67 F C -0.295 175.497 175.800 -0.014 0.000 1.117 67 F CA -0.811 57.181 58.000 -0.014 0.000 1.037 67 F CB 1.135 40.130 39.000 -0.008 0.000 1.192 67 F HN 0.452 nan 8.300 nan 0.000 0.452 68 N N 1.737 120.512 118.700 0.125 0.000 2.430 68 N HA 0.362 5.101 4.740 -0.001 0.000 0.298 68 N C -1.008 174.550 175.510 0.079 0.000 1.130 68 N CA -0.860 52.239 53.050 0.081 0.000 0.894 68 N CB 0.844 39.351 38.487 0.033 0.000 1.209 68 N HN 0.340 nan 8.380 nan 0.000 0.503 69 N N 1.092 119.825 118.700 0.055 0.000 2.417 69 N HA 0.415 5.155 4.740 -0.001 0.000 0.274 69 N C -1.579 173.948 175.510 0.029 0.000 0.987 69 N CA -0.395 52.681 53.050 0.042 0.000 0.912 69 N CB 0.733 39.239 38.487 0.032 0.000 1.177 69 N HN 0.678 nan 8.380 nan 0.000 0.490 70 D N 0.000 120.416 120.400 0.026 0.000 6.856 70 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 70 D CA 0.000 54.011 54.000 0.018 0.000 0.868 70 D CB 0.000 40.809 40.800 0.014 0.000 0.688 70 D HN 0.000 nan 8.370 nan 0.000 0.683