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 1yj9_1_Z DATA FIRST_RESID 10 DATA SEQUENCE RSGRFGARYG RVSRRRVAEI ESEMNEDHAC PNCGEDRVDR QGTGIWQCSY DATA SEQUENCE CDYKFTGGSY KPETPGGKTV RRS 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 10 R HA 0.000 nan 4.340 nan 0.000 0.000 10 R C 0.000 176.217 176.300 -0.138 0.000 0.000 10 R CA 0.000 56.059 56.100 -0.068 0.000 0.000 10 R CB 0.000 30.283 30.300 -0.029 0.000 0.000 11 S N 0.828 116.470 115.700 -0.096 0.000 2.710 11 S HA 0.141 4.611 4.470 -0.000 0.000 0.224 11 S C 1.258 175.802 174.600 -0.093 0.000 0.948 11 S CA 0.276 58.388 58.200 -0.146 0.000 0.949 11 S CB 0.533 63.822 63.200 0.150 0.000 0.778 11 S HN 0.589 nan 8.310 nan 0.000 0.498 12 G N 2.809 111.560 108.800 -0.082 0.000 2.470 12 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.220 12 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.220 12 G C 1.483 176.355 174.900 -0.048 0.000 1.121 12 G CA 0.401 45.483 45.100 -0.030 0.000 0.766 12 G HN 0.653 nan 8.290 nan 0.000 0.553 13 R N -0.691 119.705 120.500 -0.174 0.000 2.189 13 R HA 0.145 4.485 4.340 -0.000 0.000 0.218 13 R C 1.540 177.816 176.300 -0.039 0.000 1.074 13 R CA 0.661 56.659 56.100 -0.171 0.000 0.991 13 R CB -0.595 29.520 30.300 -0.308 0.000 0.883 13 R HN 0.372 nan 8.270 nan 0.000 0.457 14 F N 2.159 122.145 119.950 0.060 0.000 2.769 14 F HA 0.189 4.716 4.527 0.000 0.000 0.304 14 F C 1.808 177.717 175.800 0.183 0.000 1.158 14 F CA -0.133 57.963 58.000 0.161 0.000 1.398 14 F CB 0.057 39.139 39.000 0.137 0.000 1.094 14 F HN 0.346 nan 8.300 nan 0.000 0.553 15 G N 1.561 110.511 108.800 0.250 0.000 2.632 15 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.322 15 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.322 15 G C 0.917 175.909 174.900 0.153 0.000 1.326 15 G CA 0.318 45.513 45.100 0.158 0.000 0.986 15 G HN 0.483 nan 8.290 nan 0.000 0.541 16 A N 0.036 122.912 122.820 0.094 0.000 2.462 16 A HA 0.546 4.866 4.320 -0.000 0.000 0.261 16 A C 1.268 178.862 177.584 0.017 0.000 1.323 16 A CA 0.560 52.632 52.037 0.058 0.000 0.913 16 A CB -0.019 18.996 19.000 0.025 0.000 1.028 16 A HN 0.546 nan 8.150 nan 0.000 0.511 17 R N -2.219 118.294 120.500 0.022 0.000 2.607 17 R HA 0.503 4.843 4.340 -0.000 0.000 0.261 17 R C -0.090 176.121 176.300 -0.148 0.000 1.051 17 R CA -0.539 55.416 56.100 -0.241 0.000 1.110 17 R CB 0.205 30.146 30.300 -0.599 0.000 1.158 17 R HN 0.367 nan 8.270 nan 0.000 0.543 18 Y N -1.407 118.831 120.300 -0.104 0.000 4.543 18 Y HA -0.313 4.237 4.550 -0.000 0.000 0.303 18 Y C 0.833 176.676 175.900 -0.097 0.000 1.054 18 Y CA 1.130 59.139 58.100 -0.152 0.000 1.902 18 Y CB -2.022 36.244 38.460 -0.323 0.000 1.052 18 Y HN 1.086 nan 8.280 nan 0.000 0.448 19 G N -0.129 108.694 108.800 0.040 0.000 2.819 19 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.682 19 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.682 19 G C 0.353 175.282 174.900 0.049 0.000 1.481 19 G CA -0.031 45.087 45.100 0.030 0.000 0.904 19 G HN 0.427 nan 8.290 nan 0.000 0.563 20 R N -0.087 120.434 120.500 0.036 0.000 2.369 20 R HA -0.153 4.187 4.340 -0.000 0.000 0.208 20 R C 2.747 179.067 176.300 0.033 0.000 1.030 20 R CA 2.484 58.606 56.100 0.037 0.000 0.812 20 R CB -1.130 29.185 30.300 0.024 0.000 0.765 20 R HN 0.630 nan 8.270 nan 0.000 0.441 21 V N 0.828 120.754 119.914 0.020 0.000 2.265 21 V HA -0.405 3.715 4.120 -0.000 0.000 0.260 21 V C 2.453 178.552 176.094 0.009 0.000 1.084 21 V CA 2.441 64.748 62.300 0.012 0.000 1.086 21 V CB -0.754 31.072 31.823 0.006 0.000 0.704 21 V HN 0.478 nan 8.190 nan 0.000 0.457 22 S N -0.212 115.491 115.700 0.005 0.000 2.354 22 S HA -0.240 4.230 4.470 -0.000 0.000 0.219 22 S C 1.864 176.464 174.600 -0.000 0.000 1.035 22 S CA 2.099 60.287 58.200 -0.020 0.000 1.037 22 S CB -0.451 62.719 63.200 -0.048 0.000 0.956 22 S HN 0.804 nan 8.310 nan 0.000 0.428 23 R N 1.377 121.904 120.500 0.044 0.000 2.328 23 R HA 0.103 4.443 4.340 -0.000 0.000 0.207 23 R C 2.129 178.496 176.300 0.112 0.000 1.056 23 R CA 0.867 57.059 56.100 0.154 0.000 1.016 23 R CB -0.230 30.241 30.300 0.286 0.000 0.872 23 R HN 0.273 nan 8.270 nan 0.000 0.471 24 R N 1.481 122.017 120.500 0.061 0.000 2.080 24 R HA 0.048 4.388 4.340 -0.000 0.000 0.222 24 R C 1.888 178.202 176.300 0.024 0.000 1.107 24 R CA 0.780 56.904 56.100 0.040 0.000 0.980 24 R CB 0.059 30.376 30.300 0.028 0.000 0.879 24 R HN 0.206 nan 8.270 nan 0.000 0.439 25 R N 0.055 120.561 120.500 0.011 0.000 2.148 25 R HA -0.027 4.313 4.340 -0.000 0.000 0.227 25 R C 2.161 178.445 176.300 -0.027 0.000 1.103 25 R CA 1.003 57.094 56.100 -0.015 0.000 0.983 25 R CB 0.014 30.296 30.300 -0.030 0.000 0.874 25 R HN 0.110 nan 8.270 nan 0.000 0.451 26 V N 0.866 120.786 119.914 0.010 0.000 2.283 26 V HA -0.194 3.926 4.120 -0.000 0.000 0.243 26 V C 2.483 178.579 176.094 0.004 0.000 1.039 26 V CA 1.889 64.201 62.300 0.021 0.000 1.016 26 V CB -0.783 31.140 31.823 0.166 0.000 0.650 26 V HN 0.346 nan 8.190 nan 0.000 0.449 27 A N -0.184 122.650 122.820 0.024 0.000 1.884 27 A HA -0.311 4.009 4.320 -0.000 0.000 0.219 27 A C 2.123 179.708 177.584 0.002 0.000 1.197 27 A CA 2.389 54.430 52.037 0.006 0.000 0.637 27 A CB -0.630 18.381 19.000 0.018 0.000 0.827 27 A HN 0.643 nan 8.150 nan 0.000 0.450 28 E N -0.497 119.705 120.200 0.003 0.000 1.997 28 E HA -0.186 4.164 4.350 -0.000 0.000 0.201 28 E C 1.956 178.556 176.600 0.001 0.000 1.011 28 E CA 1.358 57.760 56.400 0.004 0.000 0.847 28 E CB -0.410 29.291 29.700 0.001 0.000 0.787 28 E HN 0.614 nan 8.360 nan 0.000 0.472 29 I N 1.401 121.953 120.570 -0.031 0.000 2.161 29 I HA -0.392 3.778 4.170 -0.000 0.000 0.246 29 I C 2.364 178.482 176.117 0.002 0.000 1.048 29 I CA 1.575 62.840 61.300 -0.058 0.000 1.314 29 I CB -0.563 37.300 38.000 -0.227 0.000 1.014 29 I HN 0.246 nan 8.210 nan 0.000 0.418 30 E N -0.062 120.135 120.200 -0.005 0.000 2.072 30 E HA -0.180 4.170 4.350 -0.000 0.000 0.190 30 E C 2.255 178.893 176.600 0.064 0.000 0.982 30 E CA 1.355 57.777 56.400 0.037 0.000 0.803 30 E CB -0.157 29.544 29.700 0.002 0.000 0.755 30 E HN 0.388 nan 8.360 nan 0.000 0.453 31 S N 1.001 116.725 115.700 0.041 0.000 2.353 31 S HA -0.266 4.204 4.470 -0.000 0.000 0.222 31 S C 2.036 176.681 174.600 0.074 0.000 1.035 31 S CA 1.716 59.941 58.200 0.043 0.000 1.025 31 S CB -0.137 63.078 63.200 0.025 0.000 0.902 31 S HN 0.278 nan 8.310 nan 0.000 0.440 32 E N 0.118 120.373 120.200 0.091 0.000 2.058 32 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 32 E C 2.192 178.948 176.600 0.259 0.000 0.997 32 E CA 1.455 57.938 56.400 0.138 0.000 0.801 32 E CB -0.312 29.466 29.700 0.130 0.000 0.746 32 E HN 0.663 nan 8.360 nan 0.000 0.450 33 M N 0.665 120.433 119.600 0.280 0.000 2.267 33 M HA -0.156 4.324 4.480 -0.000 0.000 0.263 33 M C 0.682 177.244 176.300 0.437 0.000 1.063 33 M CA 1.418 56.971 55.300 0.421 0.000 1.090 33 M CB 0.059 32.864 32.600 0.342 0.000 1.392 33 M HN -0.005 nan 8.290 nan 0.000 0.422 34 N N 1.002 119.850 118.700 0.247 0.000 2.336 34 N HA 0.076 4.816 4.740 -0.000 0.000 0.189 34 N C -0.322 175.240 175.510 0.086 0.000 1.113 34 N CA 0.211 53.363 53.050 0.169 0.000 0.858 34 N CB 0.014 38.553 38.487 0.087 0.000 0.970 34 N HN 0.565 nan 8.380 nan 0.000 0.471 35 E N 0.575 120.782 120.200 0.012 0.000 2.416 35 E HA 0.033 4.383 4.350 -0.000 0.000 0.254 35 E C -0.443 175.904 176.600 -0.422 0.000 1.241 35 E CA -0.071 56.198 56.400 -0.218 0.000 0.969 35 E CB 0.633 30.161 29.700 -0.287 0.000 0.999 35 E HN 0.031 nan 8.360 nan 0.000 0.481 36 D N 0.823 121.023 120.400 -0.334 0.000 2.312 36 D HA 0.130 4.770 4.640 -0.000 0.000 0.252 36 D C -0.594 175.479 176.300 -0.378 0.000 1.150 36 D CA 0.246 54.109 54.000 -0.229 0.000 0.870 36 D CB 0.487 41.224 40.800 -0.104 0.000 1.153 36 D HN 0.273 nan 8.370 nan 0.000 0.457 37 H N 0.189 119.292 119.070 0.053 0.000 2.569 37 H HA 0.468 5.024 4.556 0.000 0.000 0.357 37 H C -0.392 174.961 175.328 0.041 0.000 1.153 37 H CA -0.826 55.239 56.048 0.027 0.000 1.193 37 H CB 1.844 31.606 29.762 -0.000 0.000 1.602 37 H HN 0.336 nan 8.280 nan 0.000 0.523 38 A N 1.960 124.866 122.820 0.142 0.000 2.350 38 A HA 0.183 4.503 4.320 -0.000 0.000 0.293 38 A C 0.715 178.349 177.584 0.082 0.000 1.231 38 A CA -0.416 51.669 52.037 0.079 0.000 0.883 38 A CB -0.499 18.521 19.000 0.033 0.000 1.133 38 A HN 0.801 nan 8.150 nan 0.000 0.533 39 C N 5.316 124.673 119.300 0.094 0.000 2.634 39 C HA 0.282 4.742 4.460 -0.000 0.000 0.418 39 C C -0.890 174.069 174.990 -0.052 0.000 1.373 39 C CA -1.013 58.056 59.018 0.086 0.000 1.756 39 C CB -0.172 27.650 27.740 0.137 0.000 2.589 39 C HN 0.759 nan 8.230 nan 0.000 0.602 40 P HA -0.006 nan 4.420 nan 0.000 0.226 40 P C 0.665 177.773 177.300 -0.321 0.000 1.153 40 P CA 1.132 64.070 63.100 -0.271 0.000 0.777 40 P CB 0.155 31.609 31.700 -0.411 0.000 0.794 41 N N -0.866 117.606 118.700 -0.378 0.000 2.297 41 N HA -0.078 4.662 4.740 -0.000 0.000 0.204 41 N C 1.762 177.181 175.510 -0.150 0.000 1.036 41 N CA 1.177 53.998 53.050 -0.381 0.000 0.991 41 N CB -1.196 36.993 38.487 -0.497 0.000 1.198 41 N HN 0.107 nan 8.380 nan 0.000 0.515 42 C N -1.498 117.781 119.300 -0.035 0.000 2.413 42 C HA 0.263 4.723 4.460 -0.000 0.000 0.278 42 C C 1.855 176.861 174.990 0.026 0.000 1.224 42 C CA 1.027 60.088 59.018 0.071 0.000 1.732 42 C CB -1.266 26.650 27.740 0.292 0.000 2.050 42 C HN 0.668 nan 8.230 nan 0.000 0.463 43 G N -0.245 108.565 108.800 0.016 0.000 2.229 43 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.189 43 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.189 43 G C -0.381 174.512 174.900 -0.011 0.000 1.000 43 G CA 0.187 45.282 45.100 -0.009 0.000 0.663 43 G HN 0.639 nan 8.290 nan 0.000 0.493 44 E N 1.798 121.989 120.200 -0.015 0.000 2.354 44 E HA 0.423 4.773 4.350 -0.000 0.000 0.269 44 E C -0.240 176.358 176.600 -0.003 0.000 1.036 44 E CA -0.377 55.985 56.400 -0.064 0.000 0.876 44 E CB 0.510 30.086 29.700 -0.206 0.000 1.009 44 E HN 0.192 nan 8.360 nan 0.000 0.416 45 D N 3.557 123.949 120.400 -0.015 0.000 2.541 45 D HA 0.025 4.665 4.640 -0.000 0.000 0.231 45 D C 0.029 176.356 176.300 0.045 0.000 1.163 45 D CA 0.386 54.396 54.000 0.018 0.000 1.077 45 D CB 0.087 40.879 40.800 -0.014 0.000 1.110 45 D HN 0.214 nan 8.370 nan 0.000 0.499 46 R N 0.618 121.181 120.500 0.104 0.000 2.617 46 R HA 0.177 4.517 4.340 -0.000 0.000 0.432 46 R C -0.667 175.767 176.300 0.223 0.000 1.018 46 R CA -0.259 55.928 56.100 0.144 0.000 1.077 46 R CB 1.142 31.527 30.300 0.143 0.000 1.394 46 R HN 0.020 nan 8.270 nan 0.000 0.608 47 V N 1.217 121.297 119.914 0.276 0.000 2.427 47 V HA 0.347 4.467 4.120 -0.000 0.000 0.286 47 V C -0.062 176.281 176.094 0.415 0.000 1.034 47 V CA -0.412 62.111 62.300 0.370 0.000 0.893 47 V CB 1.876 33.944 31.823 0.408 0.000 0.982 47 V HN 0.133 nan 8.190 nan 0.000 0.452 48 D N 2.889 123.516 120.400 0.379 0.000 2.738 48 D HA 0.302 4.942 4.640 -0.000 0.000 0.237 48 D C -0.342 176.080 176.300 0.203 0.000 1.123 48 D CA -0.693 53.498 54.000 0.318 0.000 0.856 48 D CB 2.465 43.367 40.800 0.169 0.000 1.552 48 D HN 0.386 nan 8.370 nan 0.000 0.480 49 R N 1.525 122.013 120.500 -0.020 0.000 2.489 49 R HA -0.014 4.326 4.340 -0.000 0.000 0.287 49 R C 0.735 176.792 176.300 -0.406 0.000 1.053 49 R CA 0.187 55.868 56.100 -0.698 0.000 1.036 49 R CB 0.661 30.424 30.300 -0.896 0.000 0.966 49 R HN 0.384 nan 8.270 nan 0.000 0.432 50 Q N 2.048 121.570 119.800 -0.463 0.000 2.287 50 Q HA 0.202 4.542 4.340 -0.000 0.000 0.201 50 Q C 0.753 176.587 176.000 -0.276 0.000 0.946 50 Q CA 1.277 56.914 55.803 -0.276 0.000 0.868 50 Q CB 0.773 29.379 28.738 -0.220 0.000 0.967 50 Q HN 0.863 nan 8.270 nan 0.000 0.516 51 G N -0.648 107.934 108.800 -0.363 0.000 3.003 51 G HA2 0.262 4.222 3.960 -0.000 0.000 0.243 51 G HA3 0.262 4.222 3.960 -0.000 0.000 0.243 51 G C -1.126 173.554 174.900 -0.367 0.000 1.176 51 G CA -0.396 44.530 45.100 -0.289 0.000 0.812 51 G HN -0.065 nan 8.290 nan 0.000 0.584 52 T N 1.194 115.578 114.554 -0.284 0.000 2.775 52 T HA 0.446 4.796 4.350 -0.000 0.000 0.287 52 T C 1.259 175.769 174.700 -0.316 0.000 0.909 52 T CA 1.371 63.288 62.100 -0.304 0.000 1.081 52 T CB 0.214 68.955 68.868 -0.212 0.000 0.891 52 T HN 2.005 nan 8.240 nan 0.000 0.544 53 G N 3.744 112.299 108.800 -0.408 0.000 2.179 53 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.260 53 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.260 53 G C 0.123 174.820 174.900 -0.338 0.000 0.977 53 G CA -0.418 44.523 45.100 -0.267 0.000 0.641 53 G HN 0.692 nan 8.290 nan 0.000 0.533 54 I N 0.018 120.242 120.570 -0.576 0.000 2.354 54 I HA 0.586 4.756 4.170 -0.000 0.000 0.292 54 I C -0.051 175.611 176.117 -0.758 0.000 0.989 54 I CA -0.955 60.048 61.300 -0.494 0.000 1.188 54 I CB 0.802 38.610 38.000 -0.320 0.000 1.342 54 I HN 0.106 nan 8.210 nan 0.000 0.457 55 W N 4.833 125.823 121.300 -0.518 0.000 2.799 55 W HA 0.709 5.369 4.660 -0.000 0.000 0.349 55 W C -0.324 175.986 176.519 -0.348 0.000 1.100 55 W CA -0.543 56.500 57.345 -0.505 0.000 1.174 55 W CB 1.216 30.198 29.460 -0.795 0.000 1.427 55 W HN 0.320 nan 8.180 nan 0.000 0.547 56 Q N 0.835 120.735 119.800 0.168 0.000 2.418 56 Q HA 0.493 4.833 4.340 -0.000 0.000 0.282 56 Q C -1.581 174.602 176.000 0.305 0.000 1.044 56 Q CA -0.761 55.175 55.803 0.222 0.000 0.813 56 Q CB 2.450 31.250 28.738 0.103 0.000 1.428 56 Q HN 0.700 nan 8.270 nan 0.000 0.402 57 C N 2.885 122.384 119.300 0.331 0.000 2.225 57 C HA 0.366 4.826 4.460 -0.000 0.000 0.328 57 C C 1.557 176.689 174.990 0.237 0.000 1.187 57 C CA 0.162 59.364 59.018 0.307 0.000 1.665 57 C CB -0.787 27.156 27.740 0.338 0.000 2.253 57 C HN 0.910 nan 8.230 nan 0.000 0.497 58 S N 4.048 119.874 115.700 0.209 0.000 2.528 58 S HA -0.187 4.283 4.470 -0.000 0.000 0.244 58 S C 1.130 175.855 174.600 0.209 0.000 0.982 58 S CA 1.066 59.368 58.200 0.170 0.000 0.953 58 S CB -0.412 62.873 63.200 0.142 0.000 0.754 58 S HN 0.951 nan 8.310 nan 0.000 0.529 59 Y N 2.088 122.440 120.300 0.087 0.000 2.304 59 Y HA 0.097 4.647 4.550 -0.000 0.000 0.265 59 Y C 2.675 178.616 175.900 0.067 0.000 1.074 59 Y CA 0.563 58.702 58.100 0.066 0.000 1.102 59 Y CB -0.885 37.609 38.460 0.058 0.000 1.037 59 Y HN 0.414 nan 8.280 nan 0.000 0.484 60 C N 0.479 119.742 119.300 -0.062 0.000 2.522 60 C HA 0.174 4.634 4.460 -0.000 0.000 0.271 60 C C 0.655 175.648 174.990 0.005 0.000 1.425 60 C CA 0.430 59.352 59.018 -0.161 0.000 1.751 60 C CB -1.151 26.549 27.740 -0.066 0.000 1.775 60 C HN 0.720 nan 8.230 nan 0.000 0.557 61 D N -2.486 117.971 120.400 0.094 0.000 3.006 61 D HA -0.196 4.444 4.640 -0.000 0.000 0.205 61 D C -0.110 176.312 176.300 0.204 0.000 1.075 61 D CA 1.331 55.404 54.000 0.122 0.000 1.000 61 D CB -1.935 38.902 40.800 0.062 0.000 1.097 61 D HN 0.742 nan 8.370 nan 0.000 0.426 62 Y N 1.637 121.997 120.300 0.100 0.000 2.702 62 Y HA 0.205 4.755 4.550 0.000 0.000 0.336 62 Y C 0.633 176.679 175.900 0.243 0.000 1.235 62 Y CA 0.374 58.556 58.100 0.136 0.000 1.492 62 Y CB 0.496 39.017 38.460 0.102 0.000 1.308 62 Y HN -0.122 nan 8.280 nan 0.000 0.589 63 K N 7.250 127.555 120.400 -0.157 0.000 2.471 63 K HA 0.491 4.811 4.320 -0.000 0.000 0.252 63 K C -1.762 174.703 176.600 -0.225 0.000 0.938 63 K CA -0.559 55.672 56.287 -0.094 0.000 0.796 63 K CB 0.936 33.404 32.500 -0.053 0.000 1.161 63 K HN 0.612 nan 8.250 nan 0.000 0.425 64 F N -0.883 118.869 119.950 -0.330 0.000 2.745 64 F HA 0.495 5.022 4.527 -0.000 0.000 0.316 64 F C -0.447 175.349 175.800 -0.007 0.000 1.155 64 F CA -1.136 56.706 58.000 -0.264 0.000 0.937 64 F CB 1.075 39.835 39.000 -0.400 0.000 1.361 64 F HN 0.345 nan 8.300 nan 0.000 0.472 65 T N -0.657 113.916 114.554 0.033 0.000 2.909 65 T HA 0.796 5.146 4.350 -0.000 0.000 0.289 65 T C -0.209 174.533 174.700 0.070 0.000 1.005 65 T CA 0.164 62.273 62.100 0.016 0.000 1.084 65 T CB 1.049 69.948 68.868 0.051 0.000 0.975 65 T HN 1.594 nan 8.240 nan 0.000 0.509 66 G N 0.287 109.160 108.800 0.121 0.000 2.576 66 G HA2 0.612 4.572 3.960 -0.000 0.000 0.290 66 G HA3 0.612 4.572 3.960 -0.000 0.000 0.290 66 G C 0.031 175.053 174.900 0.203 0.000 1.442 66 G CA -0.455 44.707 45.100 0.103 0.000 0.792 66 G HN 0.987 nan 8.290 nan 0.000 0.491 67 G N -0.218 108.648 108.800 0.110 0.000 2.707 67 G HA2 0.322 4.282 3.960 -0.000 0.000 0.231 67 G HA3 0.322 4.282 3.960 -0.000 0.000 0.231 67 G C 1.340 176.317 174.900 0.129 0.000 1.246 67 G CA 0.728 45.890 45.100 0.102 0.000 0.852 67 G HN 0.957 nan 8.290 nan 0.000 0.584 68 S N 0.280 115.930 115.700 -0.082 0.000 2.374 68 S HA -0.142 4.328 4.470 -0.000 0.000 0.227 68 S C 1.380 175.648 174.600 -0.554 0.000 1.037 68 S CA 1.949 59.877 58.200 -0.453 0.000 1.024 68 S CB -0.282 62.436 63.200 -0.804 0.000 0.861 68 S HN 0.663 nan 8.310 nan 0.000 0.456 69 Y N -0.051 120.371 120.300 0.204 0.000 2.527 69 Y HA 0.450 5.000 4.550 -0.000 0.000 0.247 69 Y C 0.192 176.334 175.900 0.403 0.000 1.138 69 Y CA -0.507 57.747 58.100 0.258 0.000 1.228 69 Y CB 0.504 39.045 38.460 0.136 0.000 1.252 69 Y HN -0.087 nan 8.280 nan 0.000 0.531 70 K N 1.306 121.951 120.400 0.408 0.000 2.375 70 K HA 0.290 4.610 4.320 -0.000 0.000 0.249 70 K C -2.258 174.065 176.600 -0.460 0.000 0.942 70 K CA -2.039 54.231 56.287 -0.027 0.000 0.806 70 K CB 2.451 34.948 32.500 -0.005 0.000 1.227 70 K HN -0.305 nan 8.250 nan 0.000 0.430 71 P HA -0.105 nan 4.420 nan 0.000 0.220 71 P C -0.657 176.356 177.300 -0.479 0.000 1.152 71 P CA 1.103 63.334 63.100 -1.448 0.000 0.812 71 P CB 0.505 31.412 31.700 -1.322 0.000 0.792 72 E N 0.002 120.028 120.200 -0.290 0.000 2.199 72 E HA 0.315 4.665 4.350 -0.000 0.000 0.265 72 E C -0.332 176.236 176.600 -0.054 0.000 0.882 72 E CA -0.587 55.750 56.400 -0.104 0.000 0.759 72 E CB 1.572 31.232 29.700 -0.067 0.000 1.148 72 E HN -0.019 nan 8.360 nan 0.000 0.412 73 T N 0.113 114.660 114.554 -0.012 0.000 2.795 73 T HA 0.278 4.628 4.350 -0.000 0.000 0.282 73 T C -2.060 172.649 174.700 0.015 0.000 0.980 73 T CA -2.353 59.755 62.100 0.014 0.000 1.012 73 T CB 1.586 70.472 68.868 0.030 0.000 0.936 73 T HN 0.030 nan 8.240 nan 0.000 0.457 74 P HA -0.178 nan 4.420 nan 0.000 0.220 74 P C 1.734 179.043 177.300 0.016 0.000 1.155 74 P CA 1.743 64.853 63.100 0.017 0.000 0.880 74 P CB -0.238 31.475 31.700 0.021 0.000 0.790 75 G N -1.195 107.617 108.800 0.020 0.000 2.403 75 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.216 75 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.216 75 G C 1.758 176.669 174.900 0.017 0.000 1.154 75 G CA 0.762 45.873 45.100 0.018 0.000 0.784 75 G HN 0.390 nan 8.290 nan 0.000 0.538 76 G N 0.757 109.568 108.800 0.019 0.000 2.422 76 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.218 76 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.218 76 G C 1.779 176.689 174.900 0.016 0.000 1.140 76 G CA 0.929 46.041 45.100 0.021 0.000 0.775 76 G HN 0.455 nan 8.290 nan 0.000 0.545 77 K N 0.074 120.481 120.400 0.011 0.000 2.057 77 K HA -0.064 4.256 4.320 -0.000 0.000 0.207 77 K C 2.723 179.327 176.600 0.007 0.000 1.049 77 K CA 1.535 57.827 56.287 0.007 0.000 0.931 77 K CB -0.456 32.046 32.500 0.004 0.000 0.714 77 K HN 0.182 nan 8.250 nan 0.000 0.440 78 T N 1.640 116.199 114.554 0.009 0.000 2.699 78 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 78 T C 2.074 176.779 174.700 0.008 0.000 1.036 78 T CA 1.518 63.623 62.100 0.008 0.000 1.147 78 T CB -0.442 68.432 68.868 0.009 0.000 0.862 78 T HN -0.043 nan 8.240 nan 0.000 0.446 79 V N 1.925 121.845 119.914 0.011 0.000 2.250 79 V HA -0.350 3.770 4.120 -0.000 0.000 0.253 79 V C 2.532 178.631 176.094 0.009 0.000 1.065 79 V CA 2.126 64.432 62.300 0.011 0.000 1.039 79 V CB -0.767 31.065 31.823 0.016 0.000 0.647 79 V HN 0.472 nan 8.190 nan 0.000 0.446 80 R N -0.351 120.153 120.500 0.007 0.000 2.153 80 R HA -0.182 4.158 4.340 -0.000 0.000 0.252 80 R C 1.855 178.156 176.300 0.002 0.000 1.158 80 R CA 1.308 57.410 56.100 0.003 0.000 0.975 80 R CB -0.463 29.837 30.300 -0.001 0.000 0.871 80 R HN 0.576 nan 8.270 nan 0.000 0.450 81 R N 0.985 121.486 120.500 0.002 0.000 3.380 81 R HA -0.021 4.319 4.340 -0.000 0.000 0.179 81 R C 0.867 177.168 176.300 0.002 0.000 0.819 81 R CA 0.720 56.821 56.100 0.002 0.000 1.282 81 R CB -0.264 30.038 30.300 0.002 0.000 0.641 81 R HN 0.362 nan 8.270 nan 0.000 0.478 82 S N 0.000 115.701 115.700 0.002 0.000 2.498 82 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 82 S CA 0.000 58.201 58.200 0.002 0.000 1.107 82 S CB 0.000 63.202 63.200 0.004 0.000 0.593 82 S HN 0.000 nan 8.310 nan 0.000 0.517