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 1xxq_1_D DATA FIRST_RESID 8 DATA SEQUENCE TQTTGTSQTI EVGLWGGPGG NAWDDGSYTG IREINLSHGD AIGAFSVIYD DATA SEQUENCE LNGQPFTGPT HPGNEPSFKT VKITLDFPNE FLVSVSGYTG VLARLATGKD DATA SEQUENCE VIRSLTFKTN KKTYGPYGKE EGTPFSLPIE NGLIVGFKGR SGFVVDAIGF DATA SEQUENCE HLSL 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.695 174.700 -0.009 0.000 1.109 8 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 8 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 9 Q N 1.882 121.677 119.800 -0.009 0.000 2.286 9 Q HA 0.564 4.903 4.340 -0.002 0.000 0.257 9 Q C 0.983 176.977 176.000 -0.011 0.000 0.941 9 Q CA 0.242 56.039 55.803 -0.011 0.000 0.912 9 Q CB 0.809 29.540 28.738 -0.012 0.000 1.192 9 Q HN 0.845 nan 8.270 nan 0.000 0.410 10 T N -0.894 113.653 114.554 -0.011 0.000 3.058 10 T HA 0.277 4.626 4.350 -0.002 0.000 0.278 10 T C 0.294 174.987 174.700 -0.011 0.000 0.974 10 T CA 0.147 62.241 62.100 -0.010 0.000 0.893 10 T CB 0.404 69.266 68.868 -0.010 0.000 1.138 10 T HN 0.463 nan 8.240 nan 0.000 0.529 11 T N -0.625 113.921 114.554 -0.013 0.000 2.883 11 T HA 0.597 4.946 4.350 -0.002 0.000 0.301 11 T C 0.766 175.455 174.700 -0.018 0.000 1.158 11 T CA 0.082 62.173 62.100 -0.014 0.000 1.007 11 T CB 1.483 70.343 68.868 -0.015 0.000 1.186 11 T HN 0.073 nan 8.240 nan 0.000 0.499 12 G N 1.111 109.899 108.800 -0.019 0.000 3.042 12 G HA2 0.234 4.193 3.960 -0.002 0.000 0.212 12 G HA3 0.234 4.193 3.960 -0.002 0.000 0.212 12 G C 0.331 175.212 174.900 -0.031 0.000 1.166 12 G CA 0.075 45.161 45.100 -0.023 0.000 0.767 12 G HN 0.689 nan 8.290 nan 0.000 0.546 13 T N 1.549 116.084 114.554 -0.032 0.000 2.767 13 T HA 0.462 4.811 4.350 -0.002 0.000 0.288 13 T C 0.682 175.354 174.700 -0.046 0.000 0.963 13 T CA -0.385 61.689 62.100 -0.043 0.000 1.019 13 T CB 1.542 70.386 68.868 -0.040 0.000 0.923 13 T HN 0.291 nan 8.240 nan 0.000 0.468 14 S N 3.525 119.189 115.700 -0.060 0.000 2.606 14 S HA 0.417 4.886 4.470 -0.002 0.000 0.257 14 S C -0.199 174.366 174.600 -0.058 0.000 1.327 14 S CA -0.733 57.432 58.200 -0.058 0.000 0.984 14 S CB 0.521 63.679 63.200 -0.071 0.000 0.941 14 S HN 0.855 nan 8.310 nan 0.000 0.576 15 Q N -0.964 118.810 119.800 -0.043 0.000 2.553 15 Q HA 0.719 5.058 4.340 -0.002 0.000 0.293 15 Q C -1.425 174.571 176.000 -0.007 0.000 1.038 15 Q CA -1.112 54.676 55.803 -0.023 0.000 0.777 15 Q CB 1.782 30.518 28.738 -0.004 0.000 1.487 15 Q HN 0.830 nan 8.270 nan 0.000 0.426 16 T N -1.883 112.695 114.554 0.041 0.000 2.883 16 T HA 0.594 4.943 4.350 -0.002 0.000 0.296 16 T C -0.013 174.745 174.700 0.097 0.000 1.117 16 T CA -0.842 61.300 62.100 0.070 0.000 1.006 16 T CB 0.881 69.810 68.868 0.102 0.000 1.191 16 T HN 0.582 nan 8.240 nan 0.000 0.508 17 I N 1.382 121.996 120.570 0.075 0.000 2.692 17 I HA 0.192 4.361 4.170 -0.002 0.000 0.284 17 I C 0.462 176.611 176.117 0.052 0.000 1.159 17 I CA 0.256 61.587 61.300 0.052 0.000 1.423 17 I CB 0.433 38.462 38.000 0.049 0.000 1.380 17 I HN 0.657 nan 8.210 nan 0.000 0.580 18 E N 5.308 125.500 120.200 -0.013 0.000 2.241 18 E HA 0.458 4.807 4.350 -0.002 0.000 0.263 18 E C -1.230 175.306 176.600 -0.106 0.000 0.882 18 E CA -0.669 55.664 56.400 -0.112 0.000 0.769 18 E CB 2.428 32.009 29.700 -0.199 0.000 1.185 18 E HN 0.407 nan 8.360 nan 0.000 0.415 19 V N -0.111 119.761 119.914 -0.070 0.000 2.815 19 V HA 1.009 5.128 4.120 -0.002 0.000 0.314 19 V C 0.433 176.326 176.094 -0.335 0.000 1.064 19 V CA 0.161 62.402 62.300 -0.099 0.000 0.952 19 V CB 1.094 33.015 31.823 0.164 0.000 1.020 19 V HN 0.912 nan 8.190 nan 0.000 0.439 20 G N 1.993 110.323 108.800 -0.785 0.000 2.409 20 G HA2 -0.012 3.947 3.960 -0.002 0.000 0.421 20 G HA3 -0.012 3.947 3.960 -0.002 0.000 0.421 20 G C -1.046 173.410 174.900 -0.740 0.000 1.259 20 G CA -0.508 43.878 45.100 -1.190 0.000 1.011 20 G HN 1.088 nan 8.290 nan 0.000 0.497 21 L N -0.378 120.476 121.223 -0.615 0.000 2.421 21 L HA 0.583 4.922 4.340 -0.002 0.000 0.263 21 L C 0.245 176.706 176.870 -0.682 0.000 1.122 21 L CA -0.732 53.752 54.840 -0.595 0.000 0.804 21 L CB 0.954 42.767 42.059 -0.409 0.000 1.150 21 L HN 0.548 nan 8.230 nan 0.000 0.457 22 W N 1.054 122.065 121.300 -0.481 0.000 2.529 22 W HA 0.584 5.243 4.660 -0.001 0.000 0.321 22 W C 0.400 176.644 176.519 -0.458 0.000 1.047 22 W CA -0.164 56.844 57.345 -0.561 0.000 1.216 22 W CB 1.677 30.458 29.460 -1.132 0.000 1.357 22 W HN 0.723 nan 8.180 nan 0.000 0.489 23 G N 0.998 109.733 108.800 -0.108 0.000 2.316 23 G HA2 0.235 4.194 3.960 -0.002 0.000 0.349 23 G HA3 0.235 4.194 3.960 -0.002 0.000 0.349 23 G C -0.674 174.187 174.900 -0.066 0.000 1.274 23 G CA -0.504 44.554 45.100 -0.069 0.000 1.018 23 G HN 0.715 nan 8.290 nan 0.000 0.486 24 G N -0.874 107.900 108.800 -0.043 0.000 2.531 24 G HA2 0.744 4.703 3.960 -0.002 0.000 0.313 24 G HA3 0.744 4.703 3.960 -0.002 0.000 0.313 24 G C -1.076 173.786 174.900 -0.063 0.000 1.238 24 G CA -0.272 44.803 45.100 -0.042 0.000 0.994 24 G HN 0.648 nan 8.290 nan 0.000 0.493 25 P HA 0.138 nan 4.420 nan 0.000 0.255 25 P C 1.019 178.290 177.300 -0.048 0.000 1.248 25 P CA 0.133 63.197 63.100 -0.061 0.000 0.807 25 P CB 0.434 32.102 31.700 -0.055 0.000 1.150 26 G N 0.078 108.855 108.800 -0.038 0.000 2.653 26 G HA2 0.413 4.372 3.960 -0.002 0.000 0.265 26 G HA3 0.413 4.372 3.960 -0.002 0.000 0.265 26 G C 0.478 175.362 174.900 -0.026 0.000 1.237 26 G CA 0.359 45.437 45.100 -0.037 0.000 0.946 26 G HN 0.433 nan 8.290 nan 0.000 0.522 27 G N -0.292 108.488 108.800 -0.033 0.000 2.645 27 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.246 27 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.246 27 G C -0.271 174.645 174.900 0.028 0.000 1.322 27 G CA 0.031 45.133 45.100 0.003 0.000 0.898 27 G HN 0.932 nan 8.290 nan 0.000 0.573 28 N N 0.493 119.245 118.700 0.088 0.000 2.314 28 N HA 0.629 5.368 4.740 -0.002 0.000 0.304 28 N C 0.446 176.037 175.510 0.136 0.000 1.073 28 N CA 0.251 53.361 53.050 0.101 0.000 0.822 28 N CB 1.845 40.408 38.487 0.126 0.000 1.280 28 N HN 1.167 nan 8.380 nan 0.000 0.489 29 A N 2.087 124.946 122.820 0.064 0.000 2.445 29 A HA 0.460 4.779 4.320 -0.002 0.000 0.242 29 A C -0.379 177.297 177.584 0.153 0.000 1.075 29 A CA -0.266 51.769 52.037 -0.004 0.000 0.777 29 A CB 0.216 19.190 19.000 -0.045 0.000 1.013 29 A HN 0.721 nan 8.150 nan 0.000 0.493 30 W N 0.671 121.981 121.300 0.017 0.000 3.167 30 W HA 0.677 5.336 4.660 -0.001 0.000 0.324 30 W C -1.948 174.619 176.519 0.081 0.000 1.230 30 W CA -0.850 56.533 57.345 0.064 0.000 1.184 30 W CB 1.538 31.019 29.460 0.036 0.000 1.414 30 W HN 0.573 nan 8.180 nan 0.000 0.551 31 D N 1.521 122.233 120.400 0.520 0.000 2.613 31 D HA 0.116 4.755 4.640 -0.002 0.000 0.230 31 D C 0.056 176.690 176.300 0.556 0.000 1.365 31 D CA -0.260 54.002 54.000 0.436 0.000 0.976 31 D CB 1.493 42.441 40.800 0.246 0.000 1.415 31 D HN 0.239 nan 8.370 nan 0.000 0.589 32 D N 2.151 122.994 120.400 0.739 0.000 2.264 32 D HA 0.166 4.805 4.640 -0.002 0.000 0.208 32 D C 1.373 177.894 176.300 0.368 0.000 0.966 32 D CA 1.512 55.909 54.000 0.662 0.000 0.864 32 D CB 0.077 41.411 40.800 0.889 0.000 0.933 32 D HN 0.770 nan 8.370 nan 0.000 0.499 33 G N -0.547 108.360 108.800 0.178 0.000 2.587 33 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.212 33 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.212 33 G C -0.442 174.094 174.900 -0.606 0.000 1.327 33 G CA -0.208 44.707 45.100 -0.308 0.000 0.898 33 G HN 0.199 nan 8.290 nan 0.000 0.551 34 S N -0.501 114.703 115.700 -0.827 0.000 2.568 34 S HA 0.905 5.374 4.470 -0.002 0.000 0.302 34 S C -0.896 173.108 174.600 -0.992 0.000 1.082 34 S CA -0.333 57.461 58.200 -0.677 0.000 1.009 34 S CB 1.747 64.672 63.200 -0.459 0.000 1.069 34 S HN 0.647 nan 8.310 nan 0.000 0.500 35 Y N -0.221 119.909 120.300 -0.284 0.000 3.175 35 Y HA 0.397 4.946 4.550 -0.002 0.000 0.294 35 Y C 1.750 177.602 175.900 -0.081 0.000 1.750 35 Y CA -0.730 57.236 58.100 -0.223 0.000 1.054 35 Y CB 0.126 38.424 38.460 -0.271 0.000 1.465 35 Y HN 0.633 nan 8.280 nan 0.000 0.535 36 T N -2.261 112.397 114.554 0.173 0.000 3.054 36 T HA 0.636 4.986 4.350 -0.002 0.000 0.255 36 T C 0.378 175.209 174.700 0.219 0.000 1.035 36 T CA 0.357 62.545 62.100 0.147 0.000 0.941 36 T CB -0.055 68.892 68.868 0.132 0.000 1.026 36 T HN 1.044 nan 8.240 nan 0.000 0.533 37 G N 0.594 109.534 108.800 0.234 0.000 2.315 37 G HA2 0.479 4.438 3.960 -0.002 0.000 0.294 37 G HA3 0.479 4.438 3.960 -0.002 0.000 0.294 37 G C -2.203 172.811 174.900 0.191 0.000 1.300 37 G CA -1.084 44.181 45.100 0.274 0.000 0.843 37 G HN 0.315 nan 8.290 nan 0.000 0.527 38 I N 0.374 121.047 120.570 0.172 0.000 2.436 38 I HA 0.463 4.632 4.170 -0.002 0.000 0.289 38 I C 1.014 177.088 176.117 -0.071 0.000 1.010 38 I CA -0.746 60.595 61.300 0.068 0.000 1.098 38 I CB 2.410 40.526 38.000 0.193 0.000 1.266 38 I HN 0.597 nan 8.210 nan 0.000 0.434 39 R N 2.712 123.075 120.500 -0.230 0.000 2.167 39 R HA 0.254 4.593 4.340 -0.002 0.000 0.201 39 R C 0.204 176.411 176.300 -0.154 0.000 1.024 39 R CA 0.362 56.344 56.100 -0.196 0.000 1.053 39 R CB 0.718 30.854 30.300 -0.273 0.000 0.987 39 R HN 0.609 nan 8.270 nan 0.000 0.493 40 E N 0.321 120.375 120.200 -0.242 0.000 2.372 40 E HA 0.358 4.708 4.350 -0.002 0.000 0.279 40 E C -1.566 174.795 176.600 -0.399 0.000 0.946 40 E CA -0.497 55.734 56.400 -0.282 0.000 0.769 40 E CB 1.861 31.416 29.700 -0.241 0.000 1.230 40 E HN -0.042 nan 8.360 nan 0.000 0.442 41 I N 3.198 123.495 120.570 -0.456 0.000 2.436 41 I HA 0.380 4.549 4.170 -0.002 0.000 0.289 41 I C -0.746 175.053 176.117 -0.530 0.000 1.010 41 I CA -0.890 60.043 61.300 -0.612 0.000 1.098 41 I CB 1.788 39.331 38.000 -0.763 0.000 1.266 41 I HN 0.340 nan 8.210 nan 0.000 0.434 42 N N 7.565 125.941 118.700 -0.541 0.000 2.407 42 N HA 0.651 5.390 4.740 -0.002 0.000 0.277 42 N C -1.176 174.119 175.510 -0.359 0.000 0.995 42 N CA -0.442 52.379 53.050 -0.382 0.000 0.903 42 N CB 2.565 40.870 38.487 -0.303 0.000 1.218 42 N HN 0.385 nan 8.380 nan 0.000 0.487 43 L N -0.612 120.467 121.223 -0.240 0.000 2.397 43 L HA 0.834 5.173 4.340 -0.002 0.000 0.251 43 L C -0.127 176.747 176.870 0.008 0.000 1.064 43 L CA -0.928 53.869 54.840 -0.071 0.000 0.859 43 L CB 1.459 43.531 42.059 0.022 0.000 1.468 43 L HN 0.403 nan 8.230 nan 0.000 0.411 44 S N -0.914 114.879 115.700 0.156 0.000 2.548 44 S HA 0.913 5.382 4.470 -0.002 0.000 0.286 44 S C -1.173 173.624 174.600 0.328 0.000 1.098 44 S CA -0.439 57.915 58.200 0.256 0.000 0.930 44 S CB 1.420 64.802 63.200 0.303 0.000 1.070 44 S HN 1.387 nan 8.310 nan 0.000 0.480 45 H N -0.310 118.723 119.070 -0.062 0.000 3.037 45 H HA 0.798 5.353 4.556 -0.002 0.000 0.355 45 H C -0.127 174.664 175.328 -0.894 0.000 1.263 45 H CA -0.494 55.287 56.048 -0.446 0.000 1.129 45 H CB 1.191 30.893 29.762 -0.101 0.000 1.861 45 H HN 0.990 nan 8.280 nan 0.000 0.546 46 G N 1.082 109.071 108.800 -1.351 0.000 3.504 46 G HA2 0.024 3.983 3.960 -0.002 0.000 0.157 46 G HA3 0.024 3.983 3.960 -0.002 0.000 0.157 46 G C -0.357 174.278 174.900 -0.442 0.000 1.245 46 G CA 0.228 44.764 45.100 -0.941 0.000 1.410 46 G HN 0.590 nan 8.290 nan 0.000 0.731 47 D N 1.203 121.450 120.400 -0.256 0.000 2.340 47 D HA 0.596 5.235 4.640 -0.002 0.000 0.217 47 D C 0.738 177.060 176.300 0.037 0.000 1.081 47 D CA 0.739 54.726 54.000 -0.021 0.000 0.842 47 D CB 0.907 41.762 40.800 0.091 0.000 0.934 47 D HN 0.715 nan 8.370 nan 0.000 0.511 48 A N -0.310 122.491 122.820 -0.032 0.000 2.483 48 A HA 0.519 4.838 4.320 -0.002 0.000 0.306 48 A C -1.727 175.922 177.584 0.109 0.000 1.137 48 A CA -0.837 51.279 52.037 0.131 0.000 0.626 48 A CB 0.535 19.710 19.000 0.292 0.000 1.352 48 A HN 0.008 nan 8.150 nan 0.000 0.508 49 I N 1.618 122.350 120.570 0.270 0.000 2.321 49 I HA 0.447 4.616 4.170 -0.002 0.000 0.291 49 I C 1.182 177.583 176.117 0.472 0.000 0.998 49 I CA 0.492 61.984 61.300 0.321 0.000 1.227 49 I CB 0.321 38.489 38.000 0.281 0.000 1.368 49 I HN 0.892 nan 8.210 nan 0.000 0.466 50 G N 5.277 114.446 108.800 0.614 0.000 2.726 50 G HA2 0.340 4.299 3.960 -0.002 0.000 0.221 50 G HA3 0.340 4.299 3.960 -0.002 0.000 0.221 50 G C 0.424 175.515 174.900 0.318 0.000 1.327 50 G CA 0.360 45.750 45.100 0.484 0.000 0.884 50 G HN 0.646 nan 8.290 nan 0.000 0.581 51 A N -0.713 122.273 122.820 0.276 0.000 2.316 51 A HA 0.683 5.002 4.320 -0.002 0.000 0.284 51 A C -1.518 176.219 177.584 0.254 0.000 1.115 51 A CA -0.326 51.825 52.037 0.190 0.000 0.812 51 A CB 0.636 19.690 19.000 0.090 0.000 1.064 51 A HN 0.655 nan 8.150 nan 0.000 0.489 52 F N 1.676 121.638 119.950 0.019 0.000 2.839 52 F HA 0.492 5.019 4.527 -0.001 0.000 0.344 52 F C -0.177 175.570 175.800 -0.089 0.000 1.242 52 F CA 0.081 58.070 58.000 -0.019 0.000 1.091 52 F CB 1.564 40.613 39.000 0.081 0.000 1.374 52 F HN 0.775 nan 8.300 nan 0.000 0.553 53 S N 4.325 119.625 115.700 -0.667 0.000 2.564 53 S HA 0.955 5.424 4.470 -0.002 0.000 0.274 53 S C -1.846 172.317 174.600 -0.728 0.000 1.124 53 S CA -0.750 57.116 58.200 -0.557 0.000 0.869 53 S CB 2.015 64.981 63.200 -0.391 0.000 1.105 53 S HN 0.487 nan 8.310 nan 0.000 0.472 54 V N 1.915 121.474 119.914 -0.591 0.000 2.914 54 V HA 0.563 4.683 4.120 -0.002 0.000 0.314 54 V C -0.746 174.977 176.094 -0.619 0.000 1.084 54 V CA -0.852 61.025 62.300 -0.705 0.000 0.963 54 V CB 1.905 33.179 31.823 -0.914 0.000 1.025 54 V HN 0.950 nan 8.190 nan 0.000 0.432 55 I N 3.356 123.594 120.570 -0.554 0.000 2.328 55 I HA 0.421 4.590 4.170 -0.002 0.000 0.287 55 I C -0.862 175.005 176.117 -0.417 0.000 1.012 55 I CA -0.313 60.757 61.300 -0.384 0.000 1.195 55 I CB 0.851 38.685 38.000 -0.277 0.000 1.350 55 I HN 0.550 nan 8.210 nan 0.000 0.464 56 Y N 3.534 123.702 120.300 -0.220 0.000 2.408 56 Y HA 0.280 4.829 4.550 -0.002 0.000 0.324 56 Y C 0.318 176.082 175.900 -0.226 0.000 1.302 56 Y CA -0.458 57.492 58.100 -0.249 0.000 1.384 56 Y CB 0.802 38.946 38.460 -0.526 0.000 1.367 56 Y HN 0.470 nan 8.280 nan 0.000 0.525 57 D N 0.707 121.060 120.400 -0.078 0.000 2.168 57 D HA 0.394 5.033 4.640 -0.002 0.000 0.246 57 D C -1.756 174.570 176.300 0.043 0.000 1.050 57 D CA -0.435 53.438 54.000 -0.212 0.000 0.857 57 D CB 1.102 41.491 40.800 -0.685 0.000 1.169 57 D HN 0.333 nan 8.370 nan 0.000 0.453 58 L N 3.903 125.176 121.223 0.083 0.000 2.401 58 L HA 0.446 4.786 4.340 -0.002 0.000 0.263 58 L C -0.728 176.191 176.870 0.082 0.000 1.004 58 L CA -0.264 54.636 54.840 0.102 0.000 0.881 58 L CB -0.027 42.090 42.059 0.096 0.000 1.219 58 L HN 0.708 nan 8.230 nan 0.000 0.441 59 N N 3.822 122.573 118.700 0.084 0.000 2.740 59 N HA -0.184 4.555 4.740 -0.002 0.000 0.248 59 N C 0.922 176.495 175.510 0.106 0.000 1.062 59 N CA 0.858 53.958 53.050 0.084 0.000 0.704 59 N CB -1.078 37.439 38.487 0.050 0.000 0.968 59 N HN 1.190 nan 8.380 nan 0.000 0.547 60 G N -2.067 106.824 108.800 0.152 0.000 2.175 60 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.244 60 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.244 60 G C -0.279 174.700 174.900 0.132 0.000 0.982 60 G CA 0.354 45.560 45.100 0.177 0.000 0.641 60 G HN 0.368 nan 8.290 nan 0.000 0.527 61 Q N -0.013 119.842 119.800 0.093 0.000 2.394 61 Q HA 0.521 4.860 4.340 -0.002 0.000 0.273 61 Q C -2.797 173.237 176.000 0.056 0.000 1.089 61 Q CA -1.960 53.887 55.803 0.074 0.000 0.812 61 Q CB 2.321 31.109 28.738 0.082 0.000 1.353 61 Q HN 0.140 nan 8.270 nan 0.000 0.438 62 P HA 0.174 nan 4.420 nan 0.000 0.269 62 P C -1.036 176.321 177.300 0.096 0.000 1.209 62 P CA 0.088 63.190 63.100 0.002 0.000 0.776 62 P CB 0.298 31.973 31.700 -0.041 0.000 0.876 63 F N 1.515 121.427 119.950 -0.063 0.000 2.579 63 F HA 0.295 4.821 4.527 -0.002 0.000 0.325 63 F C -0.538 175.222 175.800 -0.066 0.000 1.162 63 F CA -0.326 57.657 58.000 -0.029 0.000 0.946 63 F CB 1.117 40.135 39.000 0.030 0.000 1.211 63 F HN 0.049 nan 8.300 nan 0.000 0.447 64 T N 5.245 119.454 114.554 -0.575 0.000 2.752 64 T HA 0.418 4.767 4.350 -0.002 0.000 0.295 64 T C 0.681 175.160 174.700 -0.367 0.000 0.923 64 T CA 0.062 61.915 62.100 -0.411 0.000 1.112 64 T CB 0.573 69.218 68.868 -0.371 0.000 0.884 64 T HN 0.822 nan 8.240 nan 0.000 0.525 65 G N 4.531 113.286 108.800 -0.075 0.000 2.599 65 G HA2 0.467 4.426 3.960 -0.002 0.000 0.264 65 G HA3 0.467 4.426 3.960 -0.002 0.000 0.264 65 G C -2.280 172.616 174.900 -0.006 0.000 1.200 65 G CA -1.292 43.911 45.100 0.171 0.000 0.896 65 G HN 0.445 nan 8.290 nan 0.000 0.536 66 P HA 0.145 nan 4.420 nan 0.000 0.269 66 P C 0.350 177.332 177.300 -0.529 0.000 1.209 66 P CA 0.001 63.011 63.100 -0.149 0.000 0.776 66 P CB 0.637 32.335 31.700 -0.003 0.000 0.876 67 T N -0.649 113.591 114.554 -0.524 0.000 2.913 67 T HA 0.290 4.639 4.350 -0.002 0.000 0.287 67 T C 0.091 174.266 174.700 -0.875 0.000 1.008 67 T CA -0.502 61.237 62.100 -0.602 0.000 1.067 67 T CB 0.368 69.046 68.868 -0.315 0.000 0.996 67 T HN 0.429 nan 8.240 nan 0.000 0.513 68 H N 2.031 120.940 119.070 -0.268 0.000 2.439 68 H HA 0.254 4.809 4.556 -0.001 0.000 0.228 68 H C -2.079 173.181 175.328 -0.114 0.000 1.423 68 H CA -1.830 54.046 56.048 -0.288 0.000 1.386 68 H CB 0.945 30.337 29.762 -0.617 0.000 1.641 68 H HN 0.567 nan 8.280 nan 0.000 0.508 69 P HA -0.111 nan 4.420 nan 0.000 0.221 69 P C 1.100 178.428 177.300 0.046 0.000 1.145 69 P CA 1.520 64.617 63.100 -0.006 0.000 0.795 69 P CB 0.818 32.495 31.700 -0.039 0.000 0.775 70 G N 1.049 109.903 108.800 0.090 0.000 2.641 70 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.254 70 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.254 70 G C -0.176 174.757 174.900 0.055 0.000 1.315 70 G CA 0.294 45.468 45.100 0.125 0.000 0.907 70 G HN 0.532 nan 8.290 nan 0.000 0.572 71 N N 0.359 119.059 118.700 0.000 0.000 2.620 71 N HA 0.272 5.012 4.740 -0.002 0.000 0.277 71 N C -0.916 174.401 175.510 -0.321 0.000 1.726 71 N CA -0.038 52.904 53.050 -0.180 0.000 0.840 71 N CB 0.515 38.811 38.487 -0.318 0.000 1.379 71 N HN 0.421 nan 8.380 nan 0.000 0.506 72 E N 1.032 121.030 120.200 -0.336 0.000 3.037 72 E HA 0.262 4.611 4.350 -0.002 0.000 0.220 72 E C -1.879 174.463 176.600 -0.429 0.000 1.142 72 E CA -1.402 54.646 56.400 -0.587 0.000 0.888 72 E CB 1.467 30.394 29.700 -1.289 0.000 1.329 72 E HN 0.381 nan 8.360 nan 0.000 0.409 73 P HA -0.145 nan 4.420 nan 0.000 0.225 73 P C 1.154 178.409 177.300 -0.077 0.000 1.148 73 P CA 0.914 63.933 63.100 -0.136 0.000 0.779 73 P CB 0.375 32.003 31.700 -0.121 0.000 0.780 74 S N -1.576 114.067 115.700 -0.094 0.000 2.496 74 S HA 0.012 4.481 4.470 -0.002 0.000 0.224 74 S C 0.876 175.590 174.600 0.189 0.000 0.996 74 S CA -0.446 57.770 58.200 0.026 0.000 0.927 74 S CB -1.178 62.040 63.200 0.031 0.000 0.774 74 S HN 0.043 nan 8.310 nan 0.000 0.524 75 F N 2.205 122.138 119.950 -0.029 0.000 2.545 75 F HA 0.253 4.779 4.527 -0.002 0.000 0.348 75 F C 0.892 176.656 175.800 -0.059 0.000 1.163 75 F CA -0.754 57.220 58.000 -0.043 0.000 1.331 75 F CB 0.522 39.522 39.000 0.001 0.000 1.138 75 F HN 0.087 nan 8.300 nan 0.000 0.602 76 K N 2.387 122.792 120.400 0.007 0.000 2.339 76 K HA 0.100 4.419 4.320 -0.002 0.000 0.286 76 K C -0.432 176.214 176.600 0.076 0.000 1.050 76 K CA -0.303 55.959 56.287 -0.042 0.000 0.956 76 K CB 0.441 32.794 32.500 -0.245 0.000 0.990 76 K HN 0.571 nan 8.250 nan 0.000 0.475 77 T N 0.793 115.393 114.554 0.076 0.000 2.889 77 T HA 0.591 4.940 4.350 -0.002 0.000 0.291 77 T C -0.262 174.466 174.700 0.046 0.000 0.995 77 T CA -0.893 61.245 62.100 0.063 0.000 1.092 77 T CB 1.119 70.000 68.868 0.022 0.000 0.954 77 T HN 0.193 nan 8.240 nan 0.000 0.506 78 V N 2.394 122.297 119.914 -0.019 0.000 2.760 78 V HA 0.595 4.714 4.120 -0.002 0.000 0.309 78 V C -0.340 175.662 176.094 -0.153 0.000 1.077 78 V CA -1.051 61.203 62.300 -0.077 0.000 0.910 78 V CB 2.179 33.879 31.823 -0.206 0.000 1.008 78 V HN 1.033 nan 8.190 nan 0.000 0.424 79 K N 4.365 124.693 120.400 -0.120 0.000 2.358 79 K HA 0.659 4.978 4.320 -0.002 0.000 0.260 79 K C -1.426 175.075 176.600 -0.166 0.000 0.956 79 K CA -0.573 55.617 56.287 -0.161 0.000 0.834 79 K CB 1.330 33.759 32.500 -0.118 0.000 1.102 79 K HN 0.681 nan 8.250 nan 0.000 0.431 80 I N 4.153 124.558 120.570 -0.276 0.000 2.330 80 I HA 0.140 4.309 4.170 -0.002 0.000 0.286 80 I C -0.436 175.487 176.117 -0.325 0.000 1.025 80 I CA -0.521 60.560 61.300 -0.364 0.000 1.197 80 I CB 1.779 39.418 38.000 -0.601 0.000 1.358 80 I HN 0.509 nan 8.210 nan 0.000 0.467 81 T N 7.411 121.845 114.554 -0.201 0.000 2.781 81 T HA 0.465 4.814 4.350 -0.002 0.000 0.305 81 T C 0.165 174.816 174.700 -0.081 0.000 1.001 81 T CA -0.431 61.592 62.100 -0.129 0.000 0.950 81 T CB 0.385 69.215 68.868 -0.064 0.000 0.955 81 T HN 0.272 nan 8.240 nan 0.000 0.471 82 L N 2.590 123.770 121.223 -0.072 0.000 2.395 82 L HA 0.328 4.667 4.340 -0.002 0.000 0.269 82 L C 0.955 177.889 176.870 0.107 0.000 1.133 82 L CA -0.770 54.086 54.840 0.026 0.000 0.812 82 L CB 0.509 42.603 42.059 0.058 0.000 1.125 82 L HN 0.511 nan 8.230 nan 0.000 0.452 83 D N 2.214 122.685 120.400 0.119 0.000 2.688 83 D HA 0.024 4.663 4.640 -0.002 0.000 0.228 83 D C -0.275 176.114 176.300 0.148 0.000 1.116 83 D CA -0.247 53.822 54.000 0.114 0.000 1.023 83 D CB -0.446 40.400 40.800 0.075 0.000 1.100 83 D HN 0.175 nan 8.370 nan 0.000 0.487 84 F N 2.623 122.609 119.950 0.059 0.000 2.529 84 F HA 0.239 4.765 4.527 -0.002 0.000 0.365 84 F C -1.105 174.742 175.800 0.078 0.000 1.102 84 F CA -1.510 56.541 58.000 0.085 0.000 1.271 84 F CB 1.010 40.053 39.000 0.070 0.000 1.120 84 F HN 0.194 nan 8.300 nan 0.000 0.579 85 P HA 0.067 nan 4.420 nan 0.000 0.267 85 P C 0.184 177.331 177.300 -0.254 0.000 1.289 85 P CA 0.369 62.798 63.100 -1.118 0.000 0.866 85 P CB 0.249 31.171 31.700 -1.297 0.000 1.309 86 N N 0.849 119.497 118.700 -0.086 0.000 2.309 86 N HA -0.096 4.643 4.740 -0.002 0.000 0.182 86 N C 0.757 176.328 175.510 0.102 0.000 1.018 86 N CA 0.848 53.928 53.050 0.050 0.000 0.876 86 N CB 0.036 38.533 38.487 0.016 0.000 0.972 86 N HN 0.486 nan 8.380 nan 0.000 0.434 87 E N -0.074 120.174 120.200 0.080 0.000 2.151 87 E HA 0.347 4.696 4.350 -0.002 0.000 0.275 87 E C -1.223 175.462 176.600 0.141 0.000 0.936 87 E CA -0.585 55.809 56.400 -0.009 0.000 0.777 87 E CB 0.631 30.357 29.700 0.042 0.000 1.108 87 E HN 0.030 nan 8.360 nan 0.000 0.401 88 F N 1.631 121.648 119.950 0.112 0.000 2.645 88 F HA 0.441 4.967 4.527 -0.002 0.000 0.310 88 F C -1.437 174.445 175.800 0.138 0.000 1.102 88 F CA -1.422 56.661 58.000 0.139 0.000 0.952 88 F CB 0.582 39.654 39.000 0.119 0.000 1.326 88 F HN 0.208 nan 8.300 nan 0.000 0.456 89 L N 2.402 123.831 121.223 0.344 0.000 2.455 89 L HA 0.304 4.643 4.340 -0.002 0.000 0.272 89 L C 1.056 178.085 176.870 0.264 0.000 1.174 89 L CA -0.395 54.600 54.840 0.259 0.000 0.869 89 L CB 1.157 43.378 42.059 0.270 0.000 1.130 89 L HN 0.854 nan 8.230 nan 0.000 0.474 90 V N -1.189 118.815 119.914 0.151 0.000 3.556 90 V HA 0.344 4.463 4.120 -0.002 0.000 0.287 90 V C 0.346 176.477 176.094 0.061 0.000 1.422 90 V CA 0.071 62.450 62.300 0.132 0.000 1.038 90 V CB 0.709 32.581 31.823 0.081 0.000 0.850 90 V HN 0.694 nan 8.190 nan 0.000 0.437 91 S N -0.691 115.034 115.700 0.041 0.000 2.578 91 S HA 0.705 5.174 4.470 -0.002 0.000 0.285 91 S C -1.614 172.952 174.600 -0.057 0.000 1.126 91 S CA -0.185 57.998 58.200 -0.030 0.000 0.878 91 S CB 2.013 65.187 63.200 -0.044 0.000 1.091 91 S HN 0.458 nan 8.310 nan 0.000 0.450 92 V N 3.718 123.529 119.914 -0.171 0.000 2.686 92 V HA 0.882 5.001 4.120 -0.002 0.000 0.306 92 V C -0.192 175.695 176.094 -0.344 0.000 1.065 92 V CA -0.321 61.824 62.300 -0.258 0.000 0.894 92 V CB 1.716 33.371 31.823 -0.279 0.000 1.004 92 V HN 1.107 nan 8.190 nan 0.000 0.424 93 S N 2.401 117.802 115.700 -0.498 0.000 2.685 93 S HA 1.050 5.519 4.470 -0.002 0.000 0.282 93 S C -0.273 173.732 174.600 -0.992 0.000 1.159 93 S CA -0.141 57.579 58.200 -0.799 0.000 0.833 93 S CB 2.369 65.237 63.200 -0.554 0.000 1.151 93 S HN 1.666 nan 8.310 nan 0.000 0.485 94 G N -0.675 107.289 108.800 -1.392 0.000 2.335 94 G HA2 0.497 4.457 3.960 -0.002 0.000 0.291 94 G HA3 0.497 4.457 3.960 -0.002 0.000 0.291 94 G C -2.582 171.945 174.900 -0.621 0.000 1.261 94 G CA -0.672 43.950 45.100 -0.798 0.000 0.871 94 G HN 0.688 nan 8.290 nan 0.000 0.491 95 Y N 0.107 120.377 120.300 -0.051 0.000 2.492 95 Y HA 0.642 5.191 4.550 -0.002 0.000 0.346 95 Y C 0.375 176.432 175.900 0.261 0.000 0.997 95 Y CA -0.222 57.948 58.100 0.117 0.000 1.025 95 Y CB 2.876 41.359 38.460 0.040 0.000 1.263 95 Y HN 0.752 nan 8.280 nan 0.000 0.454 96 T N -0.272 114.511 114.554 0.382 0.000 2.885 96 T HA 0.965 5.315 4.350 -0.002 0.000 0.285 96 T C -0.164 174.659 174.700 0.205 0.000 1.019 96 T CA -0.581 61.675 62.100 0.259 0.000 1.010 96 T CB 1.922 70.896 68.868 0.178 0.000 1.022 96 T HN 1.123 nan 8.240 nan 0.000 0.466 97 G N 0.510 109.402 108.800 0.153 0.000 2.325 97 G HA2 0.447 4.406 3.960 -0.002 0.000 0.297 97 G HA3 0.447 4.406 3.960 -0.002 0.000 0.297 97 G C -1.347 173.612 174.900 0.097 0.000 1.448 97 G CA -0.736 44.436 45.100 0.121 0.000 0.838 97 G HN 0.869 nan 8.290 nan 0.000 0.579 98 V N 0.412 120.372 119.914 0.077 0.000 2.637 98 V HA 0.382 4.501 4.120 -0.002 0.000 0.296 98 V C 0.264 176.403 176.094 0.074 0.000 1.046 98 V CA -0.182 62.158 62.300 0.066 0.000 1.066 98 V CB 1.331 33.184 31.823 0.051 0.000 0.968 98 V HN 0.720 nan 8.190 nan 0.000 0.483 99 L N 5.652 126.923 121.223 0.081 0.000 2.283 99 L HA 0.580 4.919 4.340 -0.002 0.000 0.281 99 L C 1.155 178.071 176.870 0.078 0.000 1.033 99 L CA 0.386 55.281 54.840 0.092 0.000 0.848 99 L CB 0.527 42.660 42.059 0.125 0.000 1.226 99 L HN 0.732 nan 8.230 nan 0.000 0.429 100 A N 5.814 128.673 122.820 0.065 0.000 1.896 100 A HA -0.266 4.053 4.320 -0.002 0.000 0.220 100 A C 2.140 179.759 177.584 0.059 0.000 1.206 100 A CA 2.373 54.443 52.037 0.055 0.000 0.647 100 A CB -0.614 18.414 19.000 0.047 0.000 0.828 100 A HN 0.900 nan 8.150 nan 0.000 0.455 101 R N -0.117 120.425 120.500 0.070 0.000 2.241 101 R HA 0.006 4.345 4.340 -0.002 0.000 0.224 101 R C 1.588 177.939 176.300 0.085 0.000 1.101 101 R CA 1.567 57.711 56.100 0.074 0.000 0.995 101 R CB -0.698 29.651 30.300 0.080 0.000 0.870 101 R HN 0.506 nan 8.270 nan 0.000 0.463 102 L N 0.665 121.942 121.223 0.090 0.000 2.291 102 L HA 0.130 4.469 4.340 -0.002 0.000 0.214 102 L C 1.203 178.104 176.870 0.052 0.000 1.120 102 L CA 0.580 55.474 54.840 0.090 0.000 0.799 102 L CB -0.373 41.734 42.059 0.079 0.000 0.925 102 L HN 0.424 nan 8.230 nan 0.000 0.446 103 A N 0.468 123.314 122.820 0.044 0.000 2.791 103 A HA -0.235 4.084 4.320 -0.002 0.000 0.292 103 A C 1.348 178.938 177.584 0.011 0.000 1.487 103 A CA 1.110 53.165 52.037 0.029 0.000 0.760 103 A CB -2.147 16.872 19.000 0.032 0.000 1.031 103 A HN 0.575 nan 8.150 nan 0.000 0.503 104 T N -4.798 109.761 114.554 0.008 0.000 2.978 104 T HA 0.469 4.818 4.350 -0.002 0.000 0.248 104 T C 2.373 177.073 174.700 0.000 0.000 1.018 104 T CA 1.475 63.571 62.100 -0.008 0.000 1.026 104 T CB 0.239 69.093 68.868 -0.022 0.000 1.032 104 T HN 2.366 nan 8.240 nan 0.000 0.485 105 G N 1.910 110.718 108.800 0.012 0.000 2.155 105 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.257 105 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.257 105 G C -0.114 174.793 174.900 0.013 0.000 0.983 105 G CA 0.530 45.638 45.100 0.014 0.000 0.676 105 G HN 0.713 nan 8.290 nan 0.000 0.528 106 K N 0.399 120.806 120.400 0.011 0.000 2.203 106 K HA 0.453 4.772 4.320 -0.002 0.000 0.251 106 K C -0.736 175.878 176.600 0.023 0.000 0.944 106 K CA -1.098 55.194 56.287 0.008 0.000 0.829 106 K CB 1.207 33.703 32.500 -0.006 0.000 1.125 106 K HN 0.028 nan 8.250 nan 0.000 0.430 107 D N 1.769 122.183 120.400 0.024 0.000 2.414 107 D HA 0.150 4.789 4.640 -0.002 0.000 0.242 107 D C -0.023 176.304 176.300 0.046 0.000 1.129 107 D CA 0.005 54.031 54.000 0.043 0.000 0.885 107 D CB 1.045 41.870 40.800 0.041 0.000 1.198 107 D HN 0.286 nan 8.370 nan 0.000 0.437 108 V N -1.462 118.498 119.914 0.077 0.000 3.156 108 V HA 0.534 4.653 4.120 -0.002 0.000 0.310 108 V C -0.093 176.078 176.094 0.127 0.000 1.234 108 V CA -1.148 61.207 62.300 0.092 0.000 1.065 108 V CB 1.525 33.417 31.823 0.115 0.000 1.088 108 V HN 0.367 nan 8.190 nan 0.000 0.451 109 I N 2.692 123.350 120.570 0.146 0.000 2.308 109 I HA 0.370 4.539 4.170 -0.002 0.000 0.293 109 I C 1.244 177.487 176.117 0.211 0.000 1.078 109 I CA -0.496 60.921 61.300 0.194 0.000 1.292 109 I CB 0.950 39.060 38.000 0.183 0.000 1.423 109 I HN 0.643 nan 8.210 nan 0.000 0.493 110 R N 2.809 123.440 120.500 0.218 0.000 2.119 110 R HA 0.122 4.461 4.340 -0.002 0.000 0.222 110 R C 0.682 177.080 176.300 0.163 0.000 1.088 110 R CA 0.434 56.641 56.100 0.178 0.000 0.984 110 R CB -0.052 30.340 30.300 0.153 0.000 0.884 110 R HN 0.583 nan 8.270 nan 0.000 0.447 111 S N -0.626 115.198 115.700 0.207 0.000 2.570 111 S HA 0.610 5.079 4.470 -0.002 0.000 0.270 111 S C -1.971 172.713 174.600 0.139 0.000 1.149 111 S CA -0.703 57.596 58.200 0.166 0.000 0.837 111 S CB 1.089 64.367 63.200 0.130 0.000 1.124 111 S HN -0.039 nan 8.310 nan 0.000 0.465 112 L N 2.103 123.384 121.223 0.095 0.000 2.445 112 L HA 0.748 5.087 4.340 -0.002 0.000 0.262 112 L C -0.722 176.084 176.870 -0.106 0.000 0.974 112 L CA 0.074 54.886 54.840 -0.046 0.000 0.822 112 L CB 2.205 44.300 42.059 0.061 0.000 1.339 112 L HN 0.829 nan 8.230 nan 0.000 0.409 113 T N 3.001 117.346 114.554 -0.348 0.000 2.921 113 T HA 0.642 4.991 4.350 -0.002 0.000 0.297 113 T C -1.205 173.270 174.700 -0.375 0.000 1.013 113 T CA -0.191 61.761 62.100 -0.246 0.000 0.990 113 T CB 0.835 69.580 68.868 -0.206 0.000 1.023 113 T HN 0.126 nan 8.240 nan 0.000 0.447 114 F N 2.526 122.573 119.950 0.162 0.000 2.427 114 F HA 0.530 5.056 4.527 -0.001 0.000 0.348 114 F C 0.398 176.326 175.800 0.213 0.000 1.125 114 F CA -0.928 57.196 58.000 0.206 0.000 0.989 114 F CB 1.597 40.763 39.000 0.277 0.000 1.165 114 F HN 0.218 nan 8.300 nan 0.000 0.442 115 K N 3.073 123.623 120.400 0.251 0.000 2.307 115 K HA 0.532 4.851 4.320 -0.002 0.000 0.263 115 K C -0.299 176.392 176.600 0.151 0.000 0.973 115 K CA -0.384 55.993 56.287 0.151 0.000 0.846 115 K CB 1.213 33.731 32.500 0.030 0.000 1.100 115 K HN 0.781 nan 8.250 nan 0.000 0.438 116 T N -0.207 114.432 114.554 0.141 0.000 2.889 116 T HA 0.181 4.530 4.350 -0.002 0.000 0.278 116 T C 1.125 175.765 174.700 -0.100 0.000 0.995 116 T CA -0.713 61.413 62.100 0.042 0.000 0.966 116 T CB 0.783 69.719 68.868 0.113 0.000 1.237 116 T HN 0.659 nan 8.240 nan 0.000 0.591 117 N N 0.197 118.715 118.700 -0.302 0.000 2.550 117 N HA -0.040 4.699 4.740 -0.002 0.000 0.186 117 N C 0.923 176.322 175.510 -0.186 0.000 1.110 117 N CA 0.342 53.210 53.050 -0.303 0.000 0.912 117 N CB -0.116 38.024 38.487 -0.578 0.000 0.968 117 N HN 0.424 nan 8.380 nan 0.000 0.448 118 K N 0.259 120.577 120.400 -0.137 0.000 2.306 118 K HA 0.159 4.478 4.320 -0.002 0.000 0.200 118 K C 0.670 177.214 176.600 -0.094 0.000 1.083 118 K CA 0.742 56.977 56.287 -0.087 0.000 0.959 118 K CB 0.792 33.264 32.500 -0.045 0.000 0.994 118 K HN 0.537 nan 8.250 nan 0.000 0.492 119 K N -0.816 119.515 120.400 -0.114 0.000 2.614 119 K HA 0.363 4.682 4.320 -0.002 0.000 0.293 119 K C -1.172 175.263 176.600 -0.274 0.000 1.045 119 K CA -0.772 55.379 56.287 -0.225 0.000 0.880 119 K CB 1.012 33.305 32.500 -0.346 0.000 1.552 119 K HN -0.276 nan 8.250 nan 0.000 0.404 120 T N 1.222 115.570 114.554 -0.344 0.000 2.797 120 T HA 0.466 4.815 4.350 -0.002 0.000 0.279 120 T C -1.546 172.931 174.700 -0.373 0.000 0.991 120 T CA -0.435 61.526 62.100 -0.233 0.000 0.979 120 T CB 0.251 69.037 68.868 -0.137 0.000 0.943 120 T HN 0.354 nan 8.240 nan 0.000 0.444 121 Y N 1.583 121.922 120.300 0.064 0.000 2.328 121 Y HA 0.633 5.181 4.550 -0.002 0.000 0.337 121 Y C 0.963 176.776 175.900 -0.145 0.000 0.966 121 Y CA -0.112 58.042 58.100 0.090 0.000 1.136 121 Y CB 1.647 40.292 38.460 0.309 0.000 1.170 121 Y HN 1.090 nan 8.280 nan 0.000 0.470 122 G N 3.291 111.777 108.800 -0.524 0.000 2.396 122 G HA2 -0.079 3.880 3.960 -0.002 0.000 0.254 122 G HA3 -0.079 3.880 3.960 -0.002 0.000 0.254 122 G C -2.984 171.629 174.900 -0.479 0.000 1.248 122 G CA -1.359 43.101 45.100 -1.067 0.000 1.033 122 G HN 0.521 nan 8.290 nan 0.000 0.502 123 P HA 0.478 nan 4.420 nan 0.000 0.271 123 P C -1.259 175.779 177.300 -0.437 0.000 1.216 123 P CA 0.186 63.080 63.100 -0.344 0.000 0.776 123 P CB 0.400 32.007 31.700 -0.155 0.000 0.881 124 Y N 0.874 121.120 120.300 -0.090 0.000 2.387 124 Y HA 0.524 5.073 4.550 -0.002 0.000 0.330 124 Y C 1.564 177.461 175.900 -0.006 0.000 1.133 124 Y CA 0.826 58.779 58.100 -0.244 0.000 1.152 124 Y CB 1.241 39.454 38.460 -0.411 0.000 1.215 124 Y HN 0.911 nan 8.280 nan 0.000 0.466 125 G N 1.866 110.886 108.800 0.366 0.000 2.542 125 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.235 125 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.235 125 G C -1.061 173.876 174.900 0.061 0.000 1.286 125 G CA -0.370 44.828 45.100 0.163 0.000 0.904 125 G HN 0.695 nan 8.290 nan 0.000 0.577 126 K N 1.234 121.639 120.400 0.008 0.000 2.358 126 K HA 0.557 4.876 4.320 -0.002 0.000 0.260 126 K C -0.056 176.453 176.600 -0.152 0.000 0.956 126 K CA -0.206 56.047 56.287 -0.057 0.000 0.834 126 K CB 1.042 33.517 32.500 -0.041 0.000 1.102 126 K HN 0.460 nan 8.250 nan 0.000 0.431 127 E N 3.635 123.659 120.200 -0.293 0.000 1.852 127 E HA 0.027 4.376 4.350 -0.002 0.000 0.276 127 E C -0.789 175.256 176.600 -0.925 0.000 1.163 127 E CA 0.013 55.947 56.400 -0.776 0.000 1.117 127 E CB 0.310 29.622 29.700 -0.646 0.000 1.124 127 E HN 0.460 nan 8.360 nan 0.000 0.458 128 E N 1.260 121.088 120.200 -0.620 0.000 2.292 128 E HA 0.509 4.858 4.350 -0.002 0.000 0.272 128 E C -0.010 176.584 176.600 -0.011 0.000 0.881 128 E CA -0.384 55.846 56.400 -0.283 0.000 0.754 128 E CB 1.420 31.047 29.700 -0.120 0.000 1.201 128 E HN 0.407 nan 8.360 nan 0.000 0.425 129 G N 1.877 110.759 108.800 0.136 0.000 2.358 129 G HA2 -0.146 3.813 3.960 -0.002 0.000 0.198 129 G HA3 -0.146 3.813 3.960 -0.002 0.000 0.198 129 G C -0.855 174.255 174.900 0.349 0.000 1.220 129 G CA -0.344 44.900 45.100 0.240 0.000 1.187 129 G HN 0.527 nan 8.290 nan 0.000 0.544 130 T N 4.490 119.210 114.554 0.277 0.000 2.749 130 T HA 0.658 5.007 4.350 -0.002 0.000 0.287 130 T C -2.210 172.494 174.700 0.007 0.000 0.970 130 T CA -0.497 61.696 62.100 0.155 0.000 0.980 130 T CB 2.123 71.066 68.868 0.125 0.000 0.924 130 T HN 0.574 nan 8.240 nan 0.000 0.456 131 P HA 0.508 nan 4.420 nan 0.000 0.276 131 P C -1.069 176.107 177.300 -0.206 0.000 1.252 131 P CA -0.555 62.139 63.100 -0.677 0.000 0.802 131 P CB 0.712 31.882 31.700 -0.883 0.000 1.035 132 F N -1.912 117.796 119.950 -0.403 0.000 2.645 132 F HA 0.746 5.272 4.527 -0.001 0.000 0.310 132 F C -1.379 174.155 175.800 -0.444 0.000 1.102 132 F CA -0.964 56.806 58.000 -0.384 0.000 0.952 132 F CB 1.566 40.229 39.000 -0.562 0.000 1.326 132 F HN 0.473 nan 8.300 nan 0.000 0.456 133 S N 2.023 117.527 115.700 -0.328 0.000 2.542 133 S HA 0.678 5.147 4.470 -0.002 0.000 0.276 133 S C -2.161 172.330 174.600 -0.182 0.000 1.148 133 S CA -0.721 57.264 58.200 -0.358 0.000 0.886 133 S CB 1.703 64.738 63.200 -0.275 0.000 1.109 133 S HN 1.363 nan 8.310 nan 0.000 0.458 134 L N 2.226 123.348 121.223 -0.168 0.000 2.433 134 L HA 0.607 4.946 4.340 -0.002 0.000 0.256 134 L C -3.004 173.840 176.870 -0.043 0.000 1.063 134 L CA -1.529 53.288 54.840 -0.039 0.000 0.922 134 L CB 1.054 43.128 42.059 0.025 0.000 1.238 134 L HN 0.470 nan 8.230 nan 0.000 0.466 135 P HA 0.376 nan 4.420 nan 0.000 0.280 135 P C -0.846 176.469 177.300 0.026 0.000 1.244 135 P CA 0.104 63.200 63.100 -0.007 0.000 0.784 135 P CB 0.967 32.664 31.700 -0.005 0.000 0.913 136 I N 2.063 122.655 120.570 0.037 0.000 2.433 136 I HA 0.268 4.437 4.170 -0.002 0.000 0.292 136 I C 1.296 177.455 176.117 0.069 0.000 1.001 136 I CA -0.268 61.067 61.300 0.058 0.000 1.119 136 I CB 2.375 40.416 38.000 0.068 0.000 1.289 136 I HN 0.424 nan 8.210 nan 0.000 0.438 137 E N 4.008 124.245 120.200 0.061 0.000 2.244 137 E HA 0.087 4.436 4.350 -0.002 0.000 0.196 137 E C 0.019 176.654 176.600 0.059 0.000 0.939 137 E CA 0.315 56.750 56.400 0.059 0.000 0.884 137 E CB 0.623 30.350 29.700 0.044 0.000 0.850 137 E HN 0.614 nan 8.360 nan 0.000 0.481 138 N N -0.565 118.164 118.700 0.047 0.000 2.425 138 N HA 0.454 5.193 4.740 -0.002 0.000 0.289 138 N C -1.022 174.501 175.510 0.022 0.000 1.074 138 N CA 0.623 53.690 53.050 0.029 0.000 0.905 138 N CB 2.017 40.517 38.487 0.021 0.000 1.586 138 N HN 0.289 nan 8.380 nan 0.000 0.490 139 G N 0.767 109.566 108.800 -0.003 0.000 2.408 139 G HA2 0.091 4.050 3.960 -0.002 0.000 0.682 139 G HA3 0.091 4.050 3.960 -0.002 0.000 0.682 139 G C -2.008 172.889 174.900 -0.005 0.000 1.303 139 G CA -0.754 44.344 45.100 -0.003 0.000 0.966 139 G HN 0.561 nan 8.290 nan 0.000 0.560 140 L N -0.565 120.666 121.223 0.014 0.000 2.393 140 L HA 0.633 4.973 4.340 -0.002 0.000 0.260 140 L C 0.197 177.111 176.870 0.074 0.000 1.002 140 L CA -1.066 53.798 54.840 0.041 0.000 0.818 140 L CB 2.344 44.415 42.059 0.019 0.000 1.369 140 L HN 0.587 nan 8.230 nan 0.000 0.412 141 I N 2.285 122.904 120.570 0.081 0.000 2.396 141 I HA 0.069 4.238 4.170 -0.002 0.000 0.289 141 I C 0.827 177.012 176.117 0.113 0.000 1.056 141 I CA -0.123 61.207 61.300 0.050 0.000 1.365 141 I CB 1.246 39.196 38.000 -0.082 0.000 1.407 141 I HN 0.437 nan 8.210 nan 0.000 0.509 142 V N 2.627 122.629 119.914 0.147 0.000 3.380 142 V HA 0.645 4.764 4.120 -0.002 0.000 0.307 142 V C 0.437 176.682 176.094 0.252 0.000 1.434 142 V CA -0.011 62.408 62.300 0.198 0.000 1.075 142 V CB -0.033 31.864 31.823 0.124 0.000 0.954 142 V HN 0.816 nan 8.190 nan 0.000 0.444 143 G N -0.382 108.582 108.800 0.272 0.000 2.556 143 G HA2 0.565 4.524 3.960 -0.002 0.000 0.294 143 G HA3 0.565 4.524 3.960 -0.002 0.000 0.294 143 G C -1.790 173.369 174.900 0.432 0.000 1.516 143 G CA -0.593 44.766 45.100 0.431 0.000 0.824 143 G HN 0.047 nan 8.290 nan 0.000 0.535 144 F N 0.683 121.162 119.950 0.882 0.000 2.538 144 F HA 0.793 5.319 4.527 -0.002 0.000 0.325 144 F C 0.650 176.819 175.800 0.614 0.000 1.066 144 F CA -0.518 57.952 58.000 0.783 0.000 0.946 144 F CB 2.794 42.419 39.000 1.042 0.000 1.199 144 F HN 0.674 nan 8.300 nan 0.000 0.473 145 K N 0.577 121.118 120.400 0.234 0.000 2.522 145 K HA 0.969 5.288 4.320 -0.002 0.000 0.275 145 K C -0.797 175.122 176.600 -1.134 0.000 1.006 145 K CA -1.065 54.977 56.287 -0.407 0.000 0.890 145 K CB 2.470 34.840 32.500 -0.216 0.000 1.475 145 K HN 0.841 nan 8.250 nan 0.000 0.441 146 G N 0.204 108.040 108.800 -1.607 0.000 2.399 146 G HA2 0.311 4.270 3.960 -0.002 0.000 0.256 146 G HA3 0.311 4.270 3.960 -0.002 0.000 0.256 146 G C -1.761 172.418 174.900 -1.202 0.000 1.236 146 G CA -1.042 43.294 45.100 -1.272 0.000 0.914 146 G HN 0.528 nan 8.290 nan 0.000 0.482 147 R N -0.678 119.432 120.500 -0.650 0.000 2.651 147 R HA 0.746 5.085 4.340 -0.002 0.000 0.278 147 R C -1.452 174.963 176.300 0.192 0.000 1.010 147 R CA -0.661 55.318 56.100 -0.203 0.000 0.896 147 R CB 2.297 32.517 30.300 -0.132 0.000 1.211 147 R HN 0.519 nan 8.270 nan 0.000 0.456 148 S N -0.198 115.727 115.700 0.376 0.000 2.540 148 S HA 0.728 5.197 4.470 -0.002 0.000 0.275 148 S C -0.400 174.333 174.600 0.221 0.000 1.123 148 S CA -0.590 57.819 58.200 0.350 0.000 0.907 148 S CB 2.215 65.677 63.200 0.437 0.000 1.081 148 S HN 0.829 nan 8.310 nan 0.000 0.476 149 G N 0.759 109.662 108.800 0.171 0.000 3.088 149 G HA2 0.416 4.375 3.960 -0.002 0.000 0.197 149 G HA3 0.416 4.375 3.960 -0.002 0.000 0.197 149 G C -0.125 174.936 174.900 0.268 0.000 1.611 149 G CA -0.147 45.015 45.100 0.103 0.000 0.771 149 G HN 0.509 nan 8.290 nan 0.000 0.789 150 F N 1.115 121.097 119.950 0.054 0.000 2.367 150 F HA 0.272 4.798 4.527 -0.001 0.000 0.298 150 F C 1.334 177.153 175.800 0.032 0.000 1.094 150 F CA 0.037 58.047 58.000 0.018 0.000 1.409 150 F CB -0.389 38.607 39.000 -0.007 0.000 1.064 150 F HN 0.152 nan 8.300 nan 0.000 0.528 151 V N -3.637 116.441 119.914 0.272 0.000 3.105 151 V HA 0.609 4.728 4.120 -0.002 0.000 0.311 151 V C -0.351 175.889 176.094 0.244 0.000 1.287 151 V CA -1.325 61.129 62.300 0.255 0.000 1.066 151 V CB 1.754 33.742 31.823 0.274 0.000 1.105 151 V HN -0.367 nan 8.190 nan 0.000 0.462 152 V N 1.711 121.781 119.914 0.259 0.000 2.405 152 V HA 0.202 4.321 4.120 -0.002 0.000 0.264 152 V C 0.624 176.817 176.094 0.165 0.000 1.048 152 V CA 0.530 62.975 62.300 0.242 0.000 0.966 152 V CB -0.115 31.843 31.823 0.225 0.000 1.015 152 V HN 1.042 nan 8.190 nan 0.000 0.477 153 D N 3.183 123.657 120.400 0.124 0.000 2.162 153 D HA 0.293 4.932 4.640 -0.002 0.000 0.203 153 D C 0.754 177.054 176.300 -0.000 0.000 0.967 153 D CA 1.386 55.419 54.000 0.056 0.000 0.840 153 D CB 0.248 41.063 40.800 0.025 0.000 0.972 153 D HN 0.724 nan 8.370 nan 0.000 0.482 154 A N -0.394 122.394 122.820 -0.053 0.000 2.609 154 A HA 0.707 5.026 4.320 -0.002 0.000 0.291 154 A C -1.706 175.742 177.584 -0.226 0.000 1.096 154 A CA -0.582 51.370 52.037 -0.143 0.000 0.684 154 A CB 1.266 20.149 19.000 -0.194 0.000 1.282 154 A HN 0.090 nan 8.150 nan 0.000 0.412 155 I N -0.305 120.108 120.570 -0.262 0.000 2.913 155 I HA 0.765 4.934 4.170 -0.002 0.000 0.302 155 I C -0.092 175.773 176.117 -0.419 0.000 1.246 155 I CA -0.247 60.854 61.300 -0.331 0.000 1.010 155 I CB 2.403 40.290 38.000 -0.188 0.000 1.259 155 I HN 1.153 nan 8.210 nan 0.000 0.434 156 G N 4.140 112.580 108.800 -0.601 0.000 2.682 156 G HA2 0.699 4.658 3.960 -0.002 0.000 0.290 156 G HA3 0.699 4.658 3.960 -0.002 0.000 0.290 156 G C -2.084 172.317 174.900 -0.832 0.000 1.425 156 G CA -0.548 44.114 45.100 -0.730 0.000 0.807 156 G HN 0.427 nan 8.290 nan 0.000 0.482 157 F N -1.083 118.905 119.950 0.063 0.000 2.588 157 F HA 0.521 5.047 4.527 -0.001 0.000 0.310 157 F C -0.220 175.502 175.800 -0.129 0.000 1.082 157 F CA -0.992 56.998 58.000 -0.016 0.000 0.929 157 F CB 2.250 41.282 39.000 0.052 0.000 1.254 157 F HN 0.367 nan 8.300 nan 0.000 0.455 158 H N 2.115 121.295 119.070 0.183 0.000 2.489 158 H HA 0.674 5.229 4.556 -0.001 0.000 0.322 158 H C -0.740 174.650 175.328 0.102 0.000 1.091 158 H CA -0.336 55.773 56.048 0.103 0.000 1.291 158 H CB 1.137 30.937 29.762 0.063 0.000 1.436 158 H HN 0.379 nan 8.280 nan 0.000 0.480 159 L N 1.870 123.205 121.223 0.187 0.000 2.354 159 L HA 0.617 4.956 4.340 -0.002 0.000 0.269 159 L C -0.137 176.789 176.870 0.093 0.000 1.005 159 L CA -0.674 54.243 54.840 0.128 0.000 0.819 159 L CB 2.012 44.139 42.059 0.113 0.000 1.311 159 L HN 0.535 nan 8.230 nan 0.000 0.423 160 S N 1.363 117.103 115.700 0.067 0.000 2.547 160 S HA 0.609 5.078 4.470 -0.002 0.000 0.270 160 S C -0.988 173.625 174.600 0.021 0.000 1.150 160 S CA -0.653 57.572 58.200 0.040 0.000 0.850 160 S CB 1.317 64.537 63.200 0.033 0.000 1.118 160 S HN 0.353 nan 8.310 nan 0.000 0.461 161 L N 0.000 121.228 121.223 0.009 0.000 2.949 161 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 161 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 161 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 161 L HN 0.000 nan 8.230 nan 0.000 0.502