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 1fi8_1_C DATA FIRST_RESID 6 DATA SEQUENCE PLEKIAPYPQ AEKGMKRQVI QLTPQEDEST LKVELLIGQT LEVDCXLHRL DATA SEQUENCE GGKLENKTLE GWGYDYYVFD KVSSPIEPD 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.305 177.300 0.008 0.000 1.155 6 P CA 0.000 63.101 63.100 0.001 0.000 0.800 6 P CB 0.000 31.703 31.700 0.006 0.000 0.726 7 L N 1.226 122.450 121.223 0.003 0.000 2.395 7 L HA 0.015 4.355 4.340 0.001 0.000 0.218 7 L C 1.554 178.467 176.870 0.072 0.000 1.130 7 L CA 1.727 56.581 54.840 0.023 0.000 0.826 7 L CB -0.144 41.899 42.059 -0.025 0.000 0.941 7 L HN 0.375 nan 8.230 nan 0.000 0.451 8 E N 0.059 120.280 120.200 0.034 0.000 2.274 8 E HA -0.127 4.223 4.350 0.001 0.000 0.194 8 E C 2.158 178.764 176.600 0.011 0.000 0.996 8 E CA 1.149 57.557 56.400 0.014 0.000 0.840 8 E CB -0.186 29.518 29.700 0.006 0.000 0.772 8 E HN 0.606 nan 8.360 nan 0.000 0.491 9 K N 0.843 121.261 120.400 0.029 0.000 2.439 9 K HA 0.031 4.352 4.320 0.001 0.000 0.197 9 K C 1.898 178.533 176.600 0.058 0.000 1.041 9 K CA 0.602 56.914 56.287 0.041 0.000 0.970 9 K CB -0.430 32.094 32.500 0.039 0.000 0.773 9 K HN 0.099 nan 8.250 nan 0.000 0.479 10 I N -1.163 119.441 120.570 0.056 0.000 2.685 10 I HA 0.326 4.496 4.170 0.001 0.000 0.251 10 I C 1.011 177.089 176.117 -0.065 0.000 1.102 10 I CA 0.671 62.026 61.300 0.091 0.000 1.442 10 I CB 0.705 38.802 38.000 0.163 0.000 1.194 10 I HN 0.395 nan 8.210 nan 0.000 0.448 11 A N 0.168 122.833 122.820 -0.260 0.000 2.566 11 A HA 0.472 4.792 4.320 0.001 0.000 0.290 11 A C -2.543 174.659 177.584 -0.637 0.000 1.071 11 A CA -0.624 50.856 52.037 -0.928 0.000 0.658 11 A CB 0.386 18.457 19.000 -1.548 0.000 1.285 11 A HN -0.061 nan 8.150 nan 0.000 0.427 12 P HA 0.221 nan 4.420 nan 0.000 0.218 12 P C -0.886 176.210 177.300 -0.341 0.000 1.793 12 P CA 0.181 63.070 63.100 -0.352 0.000 0.941 12 P CB -0.916 30.660 31.700 -0.206 0.000 1.919 13 Y N 2.863 123.002 120.300 -0.268 0.000 2.610 13 Y HA 0.062 4.613 4.550 0.001 0.000 0.332 13 Y C -0.813 174.945 175.900 -0.238 0.000 1.201 13 Y CA -1.650 56.281 58.100 -0.282 0.000 1.465 13 Y CB -0.608 37.703 38.460 -0.249 0.000 1.283 13 Y HN 0.274 nan 8.280 nan 0.000 0.563 14 P HA -0.029 nan 4.420 nan 0.000 0.269 14 P C -0.823 176.433 177.300 -0.073 0.000 1.215 14 P CA -0.267 62.773 63.100 -0.099 0.000 0.780 14 P CB 0.790 32.418 31.700 -0.119 0.000 0.898 15 Q N 0.281 120.056 119.800 -0.043 0.000 2.354 15 Q HA 0.399 4.740 4.340 0.001 0.000 0.244 15 Q C 0.236 176.220 176.000 -0.027 0.000 0.969 15 Q CA -0.322 55.462 55.803 -0.031 0.000 0.885 15 Q CB 0.702 29.429 28.738 -0.018 0.000 1.241 15 Q HN 0.561 nan 8.270 nan 0.000 0.461 16 A N 2.503 125.311 122.820 -0.020 0.000 2.498 16 A HA 0.080 4.401 4.320 0.001 0.000 0.239 16 A C 0.308 177.894 177.584 0.003 0.000 1.068 16 A CA -0.054 51.980 52.037 -0.005 0.000 0.766 16 A CB 0.132 19.132 19.000 0.001 0.000 1.003 16 A HN 0.648 nan 8.150 nan 0.000 0.497 17 E N 0.901 121.109 120.200 0.013 0.000 2.376 17 E HA 0.406 4.756 4.350 0.001 0.000 0.254 17 E C 0.715 177.323 176.600 0.014 0.000 1.213 17 E CA -0.097 56.312 56.400 0.014 0.000 0.945 17 E CB 0.239 29.952 29.700 0.021 0.000 1.057 17 E HN 0.721 nan 8.360 nan 0.000 0.479 18 K N 0.559 120.966 120.400 0.012 0.000 2.453 18 K HA 0.192 4.512 4.320 0.001 0.000 0.280 18 K C 0.914 177.522 176.600 0.014 0.000 1.045 18 K CA 0.621 56.915 56.287 0.011 0.000 1.059 18 K CB -0.918 31.587 32.500 0.009 0.000 0.901 18 K HN 0.810 nan 8.250 nan 0.000 0.475 19 G N 0.836 109.645 108.800 0.014 0.000 2.176 19 G HA2 -0.166 3.795 3.960 0.001 0.000 0.253 19 G HA3 -0.166 3.795 3.960 0.001 0.000 0.253 19 G C 0.242 175.157 174.900 0.025 0.000 0.979 19 G CA 0.418 45.528 45.100 0.018 0.000 0.641 19 G HN 0.629 nan 8.290 nan 0.000 0.530 20 M N -0.579 119.036 119.600 0.026 0.000 2.762 20 M HA 0.718 5.198 4.480 0.001 0.000 0.306 20 M C 0.135 176.451 176.300 0.028 0.000 1.223 20 M CA -0.794 54.527 55.300 0.036 0.000 0.896 20 M CB 1.840 34.464 32.600 0.040 0.000 1.684 20 M HN 0.206 nan 8.290 nan 0.000 0.491 21 K N 0.373 120.793 120.400 0.033 0.000 2.435 21 K HA 0.583 4.904 4.320 0.001 0.000 0.251 21 K C -1.354 175.255 176.600 0.016 0.000 0.954 21 K CA -0.663 55.635 56.287 0.019 0.000 0.820 21 K CB 2.863 35.373 32.500 0.017 0.000 1.292 21 K HN 0.682 nan 8.250 nan 0.000 0.436 22 R N 2.858 123.355 120.500 -0.004 0.000 2.409 22 R HA 0.236 4.577 4.340 0.001 0.000 0.313 22 R C -1.262 175.017 176.300 -0.034 0.000 0.953 22 R CA -0.530 55.559 56.100 -0.020 0.000 0.849 22 R CB 1.350 31.625 30.300 -0.042 0.000 1.171 22 R HN 0.595 nan 8.270 nan 0.000 0.458 23 Q N 1.630 121.411 119.800 -0.031 0.000 2.306 23 Q HA 0.537 4.877 4.340 0.001 0.000 0.265 23 Q C -1.127 174.833 176.000 -0.066 0.000 1.022 23 Q CA -0.690 55.087 55.803 -0.044 0.000 0.853 23 Q CB 2.954 31.672 28.738 -0.034 0.000 1.327 23 Q HN 0.304 nan 8.270 nan 0.000 0.449 24 V N 2.590 122.458 119.914 -0.076 0.000 2.656 24 V HA 0.536 4.656 4.120 0.001 0.000 0.307 24 V C -0.821 175.230 176.094 -0.072 0.000 1.051 24 V CA -0.666 61.576 62.300 -0.097 0.000 0.893 24 V CB 1.873 33.618 31.823 -0.129 0.000 0.999 24 V HN 0.662 nan 8.190 nan 0.000 0.426 25 I N 3.688 124.217 120.570 -0.067 0.000 2.382 25 I HA 0.457 4.628 4.170 0.001 0.000 0.286 25 I C -0.390 175.698 176.117 -0.049 0.000 1.002 25 I CA -0.389 60.879 61.300 -0.053 0.000 1.135 25 I CB 1.775 39.746 38.000 -0.049 0.000 1.288 25 I HN 0.615 nan 8.210 nan 0.000 0.448 26 Q N 6.840 126.615 119.800 -0.042 0.000 2.425 26 Q HA 0.484 4.825 4.340 0.001 0.000 0.254 26 Q C -1.063 174.921 176.000 -0.028 0.000 1.032 26 Q CA -0.531 55.250 55.803 -0.036 0.000 0.798 26 Q CB 1.066 29.784 28.738 -0.033 0.000 1.210 26 Q HN 0.594 nan 8.270 nan 0.000 0.491 27 L N 2.130 123.338 121.223 -0.025 0.000 2.461 27 L HA 0.249 4.590 4.340 0.001 0.000 0.272 27 L C 0.803 177.663 176.870 -0.016 0.000 1.197 27 L CA -0.332 54.496 54.840 -0.020 0.000 0.836 27 L CB 0.449 42.497 42.059 -0.017 0.000 1.105 27 L HN 0.587 nan 8.230 nan 0.000 0.477 28 T N 0.150 114.696 114.554 -0.014 0.000 2.832 28 T HA 0.382 4.733 4.350 0.001 0.000 0.296 28 T C -2.229 172.466 174.700 -0.008 0.000 0.968 28 T CA -1.607 60.486 62.100 -0.011 0.000 1.107 28 T CB 0.898 69.760 68.868 -0.010 0.000 0.916 28 T HN 0.290 nan 8.240 nan 0.000 0.517 29 P HA 0.197 nan 4.420 nan 0.000 0.266 29 P C -0.445 176.854 177.300 -0.003 0.000 1.195 29 P CA -0.113 62.985 63.100 -0.003 0.000 0.768 29 P CB 0.375 32.075 31.700 -0.001 0.000 0.838 30 Q N 0.685 120.484 119.800 -0.002 0.000 2.421 30 Q HA 0.307 4.647 4.340 0.001 0.000 0.280 30 Q C 1.198 177.198 176.000 0.001 0.000 1.085 30 Q CA -0.499 55.303 55.803 -0.001 0.000 0.807 30 Q CB 1.314 30.050 28.738 -0.002 0.000 1.405 30 Q HN 0.434 nan 8.270 nan 0.000 0.419 31 E N 1.255 121.455 120.200 0.001 0.000 2.038 31 E HA -0.182 4.169 4.350 0.001 0.000 0.195 31 E C 0.028 176.629 176.600 0.003 0.000 1.000 31 E CA 2.059 58.460 56.400 0.002 0.000 0.803 31 E CB -0.042 29.659 29.700 0.002 0.000 0.750 31 E HN 0.494 nan 8.360 nan 0.000 0.448 32 D N -0.781 119.620 120.400 0.002 0.000 2.464 32 D HA 0.280 4.920 4.640 0.001 0.000 0.243 32 D C 0.025 176.326 176.300 0.002 0.000 1.104 32 D CA -0.298 53.703 54.000 0.003 0.000 0.883 32 D CB 0.937 41.739 40.800 0.002 0.000 1.050 32 D HN 0.355 nan 8.370 nan 0.000 0.524 33 E N 0.752 120.954 120.200 0.003 0.000 2.478 33 E HA -0.053 4.297 4.350 0.001 0.000 0.194 33 E C 1.542 178.145 176.600 0.004 0.000 1.045 33 E CA 0.210 56.611 56.400 0.003 0.000 0.868 33 E CB 0.340 30.042 29.700 0.003 0.000 0.885 33 E HN 0.447 nan 8.360 nan 0.000 0.505 34 S N 0.456 116.159 115.700 0.005 0.000 2.453 34 S HA -0.105 4.365 4.470 0.001 0.000 0.231 34 S C 2.011 176.614 174.600 0.004 0.000 1.005 34 S CA 1.158 59.362 58.200 0.006 0.000 0.949 34 S CB -0.464 62.740 63.200 0.007 0.000 0.774 34 S HN 0.239 nan 8.310 nan 0.000 0.510 35 T N -0.041 114.515 114.554 0.003 0.000 3.235 35 T HA 0.529 4.880 4.350 0.001 0.000 0.251 35 T C 0.120 174.819 174.700 -0.001 0.000 1.060 35 T CA -0.485 61.615 62.100 0.001 0.000 0.949 35 T CB -0.625 68.244 68.868 0.001 0.000 1.020 35 T HN 0.326 nan 8.240 nan 0.000 0.564 36 L N -0.222 121.001 121.223 -0.001 0.000 2.350 36 L HA 0.730 5.070 4.340 0.001 0.000 0.260 36 L C -0.349 176.518 176.870 -0.004 0.000 1.015 36 L CA -1.245 53.593 54.840 -0.004 0.000 0.821 36 L CB 2.527 44.584 42.059 -0.005 0.000 1.370 36 L HN -0.058 nan 8.230 nan 0.000 0.416 37 K N 0.333 120.728 120.400 -0.008 0.000 2.522 37 K HA 0.740 5.060 4.320 0.001 0.000 0.275 37 K C -1.795 174.794 176.600 -0.019 0.000 1.006 37 K CA -0.817 55.464 56.287 -0.010 0.000 0.890 37 K CB 3.036 35.531 32.500 -0.009 0.000 1.475 37 K HN 0.177 nan 8.250 nan 0.000 0.441 38 V N 1.230 121.129 119.914 -0.026 0.000 2.487 38 V HA 0.266 4.387 4.120 0.001 0.000 0.298 38 V C -0.650 175.410 176.094 -0.056 0.000 1.028 38 V CA -0.719 61.556 62.300 -0.040 0.000 0.860 38 V CB 1.595 33.392 31.823 -0.044 0.000 0.991 38 V HN 0.675 nan 8.190 nan 0.000 0.427 39 E N 4.339 124.504 120.200 -0.058 0.000 2.174 39 E HA 0.486 4.836 4.350 0.001 0.000 0.282 39 E C -1.192 175.354 176.600 -0.091 0.000 0.992 39 E CA -0.556 55.803 56.400 -0.068 0.000 0.803 39 E CB 1.292 30.960 29.700 -0.053 0.000 1.090 39 E HN 0.570 nan 8.360 nan 0.000 0.396 40 L N 5.557 126.707 121.223 -0.121 0.000 2.305 40 L HA 0.305 4.645 4.340 0.001 0.000 0.281 40 L C -0.245 176.545 176.870 -0.133 0.000 1.085 40 L CA -0.498 54.253 54.840 -0.147 0.000 0.813 40 L CB 0.689 42.620 42.059 -0.212 0.000 1.157 40 L HN 0.463 nan 8.230 nan 0.000 0.436 41 L N 5.866 127.011 121.223 -0.130 0.000 2.337 41 L HA 0.482 4.822 4.340 0.001 0.000 0.269 41 L C -0.408 176.360 176.870 -0.169 0.000 1.018 41 L CA -0.110 54.654 54.840 -0.127 0.000 0.876 41 L CB 1.048 43.051 42.059 -0.093 0.000 1.236 41 L HN 0.507 nan 8.230 nan 0.000 0.436 42 I N 2.505 122.929 120.570 -0.243 0.000 2.330 42 I HA 0.703 4.874 4.170 0.001 0.000 0.289 42 I C 0.655 176.567 176.117 -0.342 0.000 1.001 42 I CA -0.108 60.968 61.300 -0.373 0.000 1.193 42 I CB 1.557 39.151 38.000 -0.678 0.000 1.345 42 I HN 0.664 nan 8.210 nan 0.000 0.461 43 G N 5.482 114.142 108.800 -0.235 0.000 2.578 43 G HA2 0.556 4.516 3.960 0.001 0.000 0.302 43 G HA3 0.556 4.516 3.960 0.001 0.000 0.302 43 G C -2.042 172.812 174.900 -0.077 0.000 1.243 43 G CA -0.504 44.513 45.100 -0.137 0.000 0.843 43 G HN 0.530 nan 8.290 nan 0.000 0.486 44 Q N -0.738 119.038 119.800 -0.040 0.000 2.320 44 Q HA 0.562 4.903 4.340 0.001 0.000 0.272 44 Q C -1.438 174.546 176.000 -0.025 0.000 1.023 44 Q CA -0.822 54.967 55.803 -0.024 0.000 0.855 44 Q CB 1.718 30.456 28.738 -0.001 0.000 1.367 44 Q HN 0.320 nan 8.270 nan 0.000 0.406 45 T N 3.547 118.085 114.554 -0.027 0.000 2.751 45 T HA 0.310 4.660 4.350 0.001 0.000 0.290 45 T C -0.507 174.174 174.700 -0.032 0.000 0.919 45 T CA 0.113 62.196 62.100 -0.029 0.000 1.136 45 T CB -0.181 68.671 68.868 -0.027 0.000 0.875 45 T HN 0.290 nan 8.240 nan 0.000 0.532 46 L N 2.857 124.053 121.223 -0.044 0.000 2.323 46 L HA 0.632 4.972 4.340 0.001 0.000 0.265 46 L C 0.380 177.205 176.870 -0.075 0.000 1.012 46 L CA -0.701 54.102 54.840 -0.060 0.000 0.820 46 L CB 1.257 43.268 42.059 -0.079 0.000 1.334 46 L HN 0.675 nan 8.230 nan 0.000 0.427 47 E N 1.707 121.860 120.200 -0.078 0.000 2.035 47 E HA 0.602 4.953 4.350 0.001 0.000 0.271 47 E C -0.569 175.960 176.600 -0.119 0.000 0.953 47 E CA -0.427 55.927 56.400 -0.075 0.000 0.777 47 E CB 0.652 30.323 29.700 -0.050 0.000 1.104 47 E HN 0.527 nan 8.360 nan 0.000 0.408 48 V N -1.055 118.764 119.914 -0.158 0.000 3.166 48 V HA 0.764 4.885 4.120 0.001 0.000 0.317 48 V C -0.139 175.897 176.094 -0.097 0.000 1.136 48 V CA -0.767 61.377 62.300 -0.261 0.000 1.035 48 V CB 2.150 33.571 31.823 -0.669 0.000 1.110 48 V HN 0.586 nan 8.190 nan 0.000 0.450 49 D N -0.568 119.827 120.400 -0.008 0.000 3.110 49 D HA 0.439 5.079 4.640 0.001 0.000 0.254 49 D C 0.342 176.721 176.300 0.132 0.000 1.283 49 D CA -0.201 53.845 54.000 0.076 0.000 0.944 49 D CB -0.553 40.301 40.800 0.089 0.000 1.066 49 D HN 0.921 nan 8.370 nan 0.000 0.496 53 H N 1.382 120.454 119.070 0.003 0.000 2.727 53 H HA 0.530 5.086 4.556 0.000 0.000 0.330 53 H C -0.628 174.705 175.328 0.007 0.000 0.986 53 H CA -0.617 55.435 56.048 0.006 0.000 1.251 53 H CB 2.226 31.991 29.762 0.005 0.000 1.493 53 H HN -0.122 nan 8.280 nan 0.000 0.515 54 R N 2.635 123.190 120.500 0.093 0.000 2.480 54 R HA 0.259 4.600 4.340 0.001 0.000 0.306 54 R C -0.433 175.917 176.300 0.083 0.000 0.958 54 R CA -1.233 54.908 56.100 0.069 0.000 0.861 54 R CB 2.429 32.752 30.300 0.038 0.000 1.171 54 R HN 0.415 nan 8.270 nan 0.000 0.445 55 L N 1.524 122.796 121.223 0.082 0.000 2.439 55 L HA 0.374 4.714 4.340 0.001 0.000 0.269 55 L C 0.850 177.801 176.870 0.135 0.000 1.179 55 L CA 0.557 55.461 54.840 0.105 0.000 0.828 55 L CB 1.024 43.141 42.059 0.097 0.000 1.106 55 L HN 0.741 nan 8.230 nan 0.000 0.467 56 G N 1.074 109.960 108.800 0.143 0.000 2.531 56 G HA2 0.650 4.610 3.960 0.001 0.000 0.313 56 G HA3 0.650 4.610 3.960 0.001 0.000 0.313 56 G C -0.394 174.611 174.900 0.175 0.000 1.238 56 G CA -0.167 45.008 45.100 0.124 0.000 0.994 56 G HN 1.168 nan 8.290 nan 0.000 0.493 57 G N -2.789 106.031 108.800 0.033 0.000 2.515 57 G HA2 0.573 4.533 3.960 0.001 0.000 0.686 57 G HA3 0.573 4.533 3.960 0.001 0.000 0.686 57 G C -0.692 174.115 174.900 -0.156 0.000 1.274 57 G CA 0.244 45.202 45.100 -0.237 0.000 0.874 57 G HN 1.584 nan 8.290 nan 0.000 0.631 58 K N -0.446 119.744 120.400 -0.350 0.000 2.371 58 K HA 0.909 5.230 4.320 0.001 0.000 0.251 58 K C -0.558 176.026 176.600 -0.027 0.000 0.934 58 K CA -0.391 55.851 56.287 -0.075 0.000 0.798 58 K CB 2.019 34.488 32.500 -0.053 0.000 1.204 58 K HN 1.857 nan 8.250 nan 0.000 0.427 59 L N 1.908 123.265 121.223 0.224 0.000 2.260 59 L HA 0.611 4.952 4.340 0.001 0.000 0.289 59 L C 0.476 177.462 176.870 0.194 0.000 1.057 59 L CA 0.045 55.071 54.840 0.309 0.000 0.811 59 L CB 0.937 43.179 42.059 0.305 0.000 1.184 59 L HN 0.917 nan 8.230 nan 0.000 0.429 60 E N 3.184 123.484 120.200 0.168 0.000 2.179 60 E HA 0.474 4.824 4.350 0.001 0.000 0.275 60 E C -1.016 175.639 176.600 0.091 0.000 0.945 60 E CA -0.778 55.681 56.400 0.098 0.000 0.792 60 E CB 1.214 30.938 29.700 0.039 0.000 1.125 60 E HN 0.704 nan 8.360 nan 0.000 0.397 61 N N 1.335 120.034 118.700 -0.002 0.000 2.421 61 N HA 0.377 5.118 4.740 0.001 0.000 0.285 61 N C -0.861 174.450 175.510 -0.331 0.000 1.027 61 N CA -0.280 52.630 53.050 -0.234 0.000 0.918 61 N CB 0.902 39.283 38.487 -0.177 0.000 1.152 61 N HN 0.484 nan 8.380 nan 0.000 0.485 62 K N 1.136 121.178 120.400 -0.597 0.000 2.400 62 K HA 0.551 4.872 4.320 0.001 0.000 0.246 62 K C -1.082 175.100 176.600 -0.697 0.000 0.995 62 K CA -0.877 55.028 56.287 -0.637 0.000 0.840 62 K CB 1.904 33.920 32.500 -0.807 0.000 1.293 62 K HN 0.433 nan 8.250 nan 0.000 0.445 63 T N 1.474 115.803 114.554 -0.374 0.000 2.841 63 T HA 0.235 4.586 4.350 0.001 0.000 0.283 63 T C -0.899 173.840 174.700 0.064 0.000 1.000 63 T CA -0.719 61.303 62.100 -0.128 0.000 0.977 63 T CB 1.038 69.882 68.868 -0.039 0.000 0.979 63 T HN 0.274 nan 8.240 nan 0.000 0.446 64 L N 3.893 125.262 121.223 0.242 0.000 2.515 64 L HA 0.398 4.738 4.340 0.001 0.000 0.281 64 L C 0.797 177.779 176.870 0.186 0.000 1.131 64 L CA 0.103 55.099 54.840 0.261 0.000 0.905 64 L CB -1.105 41.000 42.059 0.077 0.000 1.246 64 L HN 0.898 nan 8.230 nan 0.000 0.463 65 E N 3.591 123.883 120.200 0.153 0.000 2.653 65 E HA 0.322 4.673 4.350 0.001 0.000 0.264 65 E C 1.386 178.062 176.600 0.126 0.000 0.949 65 E CA 0.448 56.912 56.400 0.107 0.000 0.953 65 E CB -0.438 29.308 29.700 0.077 0.000 0.925 65 E HN 1.617 nan 8.360 nan 0.000 0.475 66 G N 0.705 109.519 108.800 0.023 0.000 2.245 66 G HA2 -0.323 3.638 3.960 0.001 0.000 0.264 66 G HA3 -0.323 3.638 3.960 0.001 0.000 0.264 66 G C 0.968 175.691 174.900 -0.294 0.000 0.985 66 G CA 0.976 46.004 45.100 -0.121 0.000 0.625 66 G HN 0.782 nan 8.290 nan 0.000 0.536 67 W N -0.609 120.558 121.300 -0.222 0.000 2.792 67 W HA 0.453 5.113 4.660 0.001 0.000 0.262 67 W C 1.918 178.258 176.519 -0.298 0.000 1.212 67 W CA 1.011 58.100 57.345 -0.426 0.000 1.433 67 W CB 0.238 29.252 29.460 -0.744 0.000 1.004 67 W HN 1.181 nan 8.180 nan 0.000 0.608 68 G N -0.064 108.818 108.800 0.137 0.000 2.160 68 G HA2 -0.278 3.682 3.960 0.001 0.000 0.244 68 G HA3 -0.278 3.682 3.960 0.001 0.000 0.244 68 G C -0.658 174.507 174.900 0.442 0.000 1.022 68 G CA -0.161 45.063 45.100 0.207 0.000 0.741 68 G HN 0.095 nan 8.290 nan 0.000 0.508 69 Y N 0.873 121.271 120.300 0.163 0.000 2.331 69 Y HA 0.536 5.086 4.550 0.001 0.000 0.338 69 Y C 0.435 176.426 175.900 0.151 0.000 0.992 69 Y CA -2.212 55.981 58.100 0.155 0.000 1.121 69 Y CB 1.279 39.800 38.460 0.101 0.000 1.184 69 Y HN 0.067 nan 8.280 nan 0.000 0.469 70 D N 2.430 122.971 120.400 0.235 0.000 2.312 70 D HA 0.380 5.020 4.640 0.001 0.000 0.248 70 D C -0.748 175.634 176.300 0.137 0.000 1.086 70 D CA 0.334 54.351 54.000 0.029 0.000 0.948 70 D CB 1.254 41.985 40.800 -0.114 0.000 1.162 70 D HN 0.511 nan 8.370 nan 0.000 0.446 71 Y N -1.771 118.417 120.300 -0.188 0.000 2.604 71 Y HA 0.543 5.093 4.550 0.001 0.000 0.331 71 Y C -2.043 173.663 175.900 -0.324 0.000 1.158 71 Y CA -1.299 56.744 58.100 -0.095 0.000 1.056 71 Y CB 0.431 38.964 38.460 0.120 0.000 1.330 71 Y HN 0.213 nan 8.280 nan 0.000 0.457 72 Y N 0.964 121.401 120.300 0.229 0.000 2.509 72 Y HA 0.766 5.316 4.550 0.001 0.000 0.341 72 Y C -0.740 175.290 175.900 0.217 0.000 1.038 72 Y CA -1.656 56.526 58.100 0.136 0.000 1.089 72 Y CB 2.244 40.761 38.460 0.096 0.000 1.241 72 Y HN 0.572 nan 8.280 nan 0.000 0.468 73 V N 3.097 123.198 119.914 0.311 0.000 2.483 73 V HA 0.319 4.439 4.120 0.001 0.000 0.297 73 V C -1.286 174.961 176.094 0.255 0.000 1.027 73 V CA -0.935 61.521 62.300 0.261 0.000 0.855 73 V CB 1.593 33.534 31.823 0.196 0.000 0.995 73 V HN 0.606 nan 8.190 nan 0.000 0.424 74 F N 6.614 126.624 119.950 0.099 0.000 2.388 74 F HA 0.696 5.223 4.527 0.000 0.000 0.358 74 F C 0.122 175.953 175.800 0.051 0.000 1.122 74 F CA -0.301 57.739 58.000 0.066 0.000 1.056 74 F CB 0.812 39.841 39.000 0.049 0.000 1.155 74 F HN 0.769 nan 8.300 nan 0.000 0.461 75 D N 2.910 122.992 120.400 -0.530 0.000 3.344 75 D HA 0.266 4.906 4.640 0.001 0.000 0.308 75 D C -0.256 175.765 176.300 -0.466 0.000 1.356 75 D CA -0.056 53.720 54.000 -0.373 0.000 0.998 75 D CB 0.711 41.427 40.800 -0.141 0.000 1.370 75 D HN 0.481 nan 8.370 nan 0.000 0.610 76 K N -0.739 119.520 120.400 -0.235 0.000 3.035 76 K HA -0.026 4.295 4.320 0.001 0.000 0.262 76 K C 0.029 176.522 176.600 -0.178 0.000 1.024 76 K CA 1.230 57.413 56.287 -0.174 0.000 0.748 76 K CB -2.790 29.616 32.500 -0.157 0.000 1.247 76 K HN 0.512 nan 8.250 nan 0.000 0.482 77 V N 0.439 120.255 119.914 -0.163 0.000 2.607 77 V HA 0.737 4.857 4.120 0.001 0.000 0.289 77 V C 0.954 177.036 176.094 -0.020 0.000 1.053 77 V CA 0.185 62.440 62.300 -0.076 0.000 0.996 77 V CB 1.630 33.458 31.823 0.007 0.000 0.995 77 V HN 0.784 nan 8.190 nan 0.000 0.476 78 S N 2.132 117.836 115.700 0.006 0.000 2.903 78 S HA 0.490 4.961 4.470 0.001 0.000 0.314 78 S C -0.144 174.475 174.600 0.031 0.000 1.177 78 S CA -0.519 57.688 58.200 0.013 0.000 0.859 78 S CB 1.812 65.014 63.200 0.003 0.000 1.265 78 S HN 0.702 nan 8.310 nan 0.000 0.584 79 S N 3.264 118.981 115.700 0.029 0.000 2.558 79 S HA 0.206 4.677 4.470 0.001 0.000 0.293 79 S C -2.314 172.316 174.600 0.050 0.000 1.292 79 S CA -0.400 57.823 58.200 0.038 0.000 1.063 79 S CB -0.058 63.161 63.200 0.032 0.000 0.831 79 S HN 0.538 nan 8.310 nan 0.000 0.499 80 P HA 0.177 nan 4.420 nan 0.000 0.268 80 P C -0.572 176.770 177.300 0.071 0.000 1.205 80 P CA -0.429 62.722 63.100 0.086 0.000 0.771 80 P CB 0.325 32.100 31.700 0.124 0.000 0.858 81 I N 2.375 122.978 120.570 0.055 0.000 2.529 81 I HA 0.147 4.317 4.170 0.001 0.000 0.284 81 I C 1.008 177.121 176.117 -0.006 0.000 1.082 81 I CA 0.439 61.753 61.300 0.025 0.000 1.406 81 I CB -0.197 37.815 38.000 0.021 0.000 1.405 81 I HN 0.417 nan 8.210 nan 0.000 0.548 82 E N 7.057 127.237 120.200 -0.035 0.000 2.278 82 E HA 0.431 4.782 4.350 0.001 0.000 0.272 82 E C -2.501 174.052 176.600 -0.079 0.000 0.890 82 E CA -1.810 54.527 56.400 -0.104 0.000 0.770 82 E CB 1.591 31.213 29.700 -0.131 0.000 1.212 82 E HN 0.356 nan 8.360 nan 0.000 0.415 83 P HA 0.092 nan 4.420 nan 0.000 0.268 83 P C -0.676 176.593 177.300 -0.052 0.000 1.204 83 P CA -0.056 63.010 63.100 -0.057 0.000 0.768 83 P CB 0.919 32.586 31.700 -0.056 0.000 0.842 84 D N 0.000 120.380 120.400 -0.033 0.000 6.856 84 D HA 0.000 4.640 4.640 0.001 0.000 0.175 84 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 84 D CB 0.000 40.791 40.800 -0.016 0.000 0.688 84 D HN 0.000 nan 8.370 nan 0.000 0.683