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 3hf9_1_S DATA FIRST_RESID 10 DATA SEQUENCE EQAMRERSEL ARKGIARAKS VVALAYAGGV LFVAENPSRS LQKISELYDR DATA SEQUENCE VGFAAAGKFN EFDNLRRGGI QFADTRGYAY DRRDVTGRQL ANVYAQTLGT DATA SEQUENCE IFTEQAKPYE VELCVAEVAH YGETKRPELY RITYDGSIAD EPHFVVMGGT DATA SEQUENCE TEPIANALKE SYAENASLTD ALRIAVAALR AXXXXXXXXX XXXXXVASLE DATA SEQUENCE VAVLDANRPR RAFRRITGSA LQALL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.620 176.600 0.033 0.000 1.382 10 E CA 0.000 56.421 56.400 0.035 0.000 0.976 10 E CB 0.000 29.727 29.700 0.044 0.000 0.812 11 Q N 0.639 120.453 119.800 0.023 0.000 2.499 11 Q HA 0.444 4.785 4.340 0.001 0.000 0.213 11 Q C 1.667 177.674 176.000 0.012 0.000 0.929 11 Q CA 1.373 57.187 55.803 0.018 0.000 0.904 11 Q CB 0.065 28.809 28.738 0.011 0.000 1.052 11 Q HN 0.573 nan 8.270 nan 0.000 0.589 12 A N 0.401 123.222 122.820 0.002 0.000 1.927 12 A HA -0.283 4.037 4.320 0.001 0.000 0.220 12 A C 2.011 179.582 177.584 -0.022 0.000 1.185 12 A CA 2.161 54.188 52.037 -0.017 0.000 0.639 12 A CB -0.508 18.477 19.000 -0.025 0.000 0.820 12 A HN 0.400 nan 8.150 nan 0.000 0.451 13 M N -1.453 118.156 119.600 0.015 0.000 2.349 13 M HA 0.050 4.531 4.480 0.001 0.000 0.266 13 M C 2.024 178.402 176.300 0.130 0.000 1.076 13 M CA 1.143 56.479 55.300 0.060 0.000 1.126 13 M CB -0.016 32.656 32.600 0.120 0.000 1.392 13 M HN 0.379 nan 8.290 nan 0.000 0.440 14 R N -1.081 119.475 120.500 0.093 0.000 2.173 14 R HA -0.001 4.340 4.340 0.001 0.000 0.208 14 R C 2.022 178.364 176.300 0.071 0.000 1.035 14 R CA 0.840 57.002 56.100 0.102 0.000 1.004 14 R CB -0.186 30.157 30.300 0.071 0.000 0.917 14 R HN 0.439 nan 8.270 nan 0.000 0.462 15 E N 1.283 121.503 120.200 0.034 0.000 2.031 15 E HA -0.210 4.141 4.350 0.001 0.000 0.193 15 E C 1.890 178.490 176.600 -0.001 0.000 0.994 15 E CA 1.322 57.727 56.400 0.009 0.000 0.800 15 E CB 0.173 29.868 29.700 -0.008 0.000 0.752 15 E HN 0.237 nan 8.360 nan 0.000 0.447 16 R N 0.008 120.493 120.500 -0.025 0.000 2.083 16 R HA -0.102 4.239 4.340 0.001 0.000 0.237 16 R C 2.662 179.002 176.300 0.065 0.000 1.137 16 R CA 1.356 57.416 56.100 -0.065 0.000 0.951 16 R CB -0.577 29.538 30.300 -0.310 0.000 0.851 16 R HN 0.038 nan 8.270 nan 0.000 0.434 17 S N 0.302 116.142 115.700 0.234 0.000 2.420 17 S HA -0.156 4.314 4.470 0.001 0.000 0.237 17 S C 1.713 176.297 174.600 -0.026 0.000 1.023 17 S CA 1.234 59.593 58.200 0.265 0.000 0.991 17 S CB -0.072 63.350 63.200 0.371 0.000 0.792 17 S HN 0.238 nan 8.310 nan 0.000 0.488 18 E N 0.736 120.935 120.200 -0.003 0.000 2.033 18 E HA -0.006 4.345 4.350 0.001 0.000 0.189 18 E C 2.087 178.643 176.600 -0.074 0.000 0.979 18 E CA 0.649 57.029 56.400 -0.034 0.000 0.802 18 E CB -0.853 28.845 29.700 -0.004 0.000 0.763 18 E HN 0.455 nan 8.360 nan 0.000 0.449 19 L N 1.236 122.424 121.223 -0.058 0.000 2.021 19 L HA -0.258 4.083 4.340 0.001 0.000 0.215 19 L C 2.176 178.988 176.870 -0.096 0.000 1.074 19 L CA 2.546 57.352 54.840 -0.057 0.000 0.760 19 L CB -0.770 41.265 42.059 -0.041 0.000 0.889 19 L HN 0.094 nan 8.230 nan 0.000 0.433 20 A N -0.607 122.112 122.820 -0.169 0.000 1.835 20 A HA -0.264 4.057 4.320 0.001 0.000 0.215 20 A C 2.543 179.927 177.584 -0.334 0.000 1.199 20 A CA 1.928 53.795 52.037 -0.283 0.000 0.615 20 A CB -0.828 17.850 19.000 -0.536 0.000 0.838 20 A HN 0.499 nan 8.150 nan 0.000 0.444 21 R N -0.200 120.022 120.500 -0.463 0.000 2.159 21 R HA -0.155 4.186 4.340 0.001 0.000 0.237 21 R C 2.076 178.326 176.300 -0.083 0.000 1.131 21 R CA 1.778 57.737 56.100 -0.235 0.000 0.982 21 R CB -0.191 30.038 30.300 -0.117 0.000 0.868 21 R HN 0.579 nan 8.270 nan 0.000 0.453 22 K N -1.160 119.193 120.400 -0.078 0.000 2.007 22 K HA -0.034 4.287 4.320 0.001 0.000 0.206 22 K C 2.077 178.665 176.600 -0.020 0.000 1.047 22 K CA 1.219 57.486 56.287 -0.033 0.000 0.937 22 K CB -0.349 32.134 32.500 -0.028 0.000 0.718 22 K HN 0.270 nan 8.250 nan 0.000 0.438 23 G N 1.613 110.397 108.800 -0.026 0.000 2.475 23 G HA2 -0.244 3.717 3.960 0.001 0.000 0.220 23 G HA3 -0.244 3.717 3.960 0.001 0.000 0.220 23 G C 1.471 176.381 174.900 0.016 0.000 1.125 23 G CA 0.830 45.928 45.100 -0.002 0.000 0.755 23 G HN 0.163 nan 8.290 nan 0.000 0.565 24 I N 0.961 121.538 120.570 0.011 0.000 2.406 24 I HA -0.036 4.134 4.170 0.001 0.000 0.249 24 I C 3.035 179.170 176.117 0.030 0.000 1.122 24 I CA 0.792 62.113 61.300 0.035 0.000 1.431 24 I CB -0.092 37.941 38.000 0.056 0.000 1.087 24 I HN 0.220 nan 8.210 nan 0.000 0.424 25 A N 0.666 123.499 122.820 0.020 0.000 2.239 25 A HA -0.042 4.279 4.320 0.001 0.000 0.209 25 A C 2.070 179.665 177.584 0.019 0.000 1.171 25 A CA 0.797 52.847 52.037 0.020 0.000 0.768 25 A CB -0.469 18.541 19.000 0.017 0.000 0.790 25 A HN 0.357 nan 8.150 nan 0.000 0.478 26 R N -0.883 119.630 120.500 0.021 0.000 2.334 26 R HA 0.389 4.730 4.340 0.001 0.000 0.212 26 R C 0.729 177.047 176.300 0.030 0.000 0.897 26 R CA 0.482 56.595 56.100 0.022 0.000 1.056 26 R CB 0.306 30.617 30.300 0.019 0.000 1.046 26 R HN 0.399 nan 8.270 nan 0.000 0.513 27 A N 1.154 123.996 122.820 0.037 0.000 2.256 27 A HA 0.407 4.728 4.320 0.001 0.000 0.318 27 A C -0.330 177.275 177.584 0.036 0.000 1.103 27 A CA -0.687 51.379 52.037 0.049 0.000 0.860 27 A CB 0.597 19.638 19.000 0.068 0.000 1.182 27 A HN -0.079 nan 8.150 nan 0.000 0.501 28 K N 1.001 121.426 120.400 0.041 0.000 2.355 28 K HA 0.235 4.556 4.320 0.001 0.000 0.270 28 K C 0.064 176.673 176.600 0.015 0.000 1.003 28 K CA 0.203 56.508 56.287 0.029 0.000 0.957 28 K CB 0.446 32.968 32.500 0.038 0.000 0.939 28 K HN 0.586 nan 8.250 nan 0.000 0.482 29 S N 0.667 116.374 115.700 0.013 0.000 2.601 29 S HA 0.417 4.888 4.470 0.001 0.000 0.271 29 S C -0.009 174.595 174.600 0.007 0.000 1.305 29 S CA -0.855 57.350 58.200 0.007 0.000 1.022 29 S CB 1.124 64.331 63.200 0.011 0.000 0.940 29 S HN 0.308 nan 8.310 nan 0.000 0.525 30 V N 2.061 121.977 119.914 0.003 0.000 2.925 30 V HA 0.618 4.738 4.120 0.001 0.000 0.311 30 V C -0.809 175.307 176.094 0.037 0.000 1.104 30 V CA -0.644 61.666 62.300 0.017 0.000 0.954 30 V CB 2.168 33.980 31.823 -0.018 0.000 1.022 30 V HN 0.649 nan 8.190 nan 0.000 0.427 31 V N 2.107 122.061 119.914 0.067 0.000 2.760 31 V HA 0.912 5.033 4.120 0.001 0.000 0.309 31 V C -0.286 175.855 176.094 0.078 0.000 1.077 31 V CA -0.422 61.916 62.300 0.064 0.000 0.910 31 V CB 2.053 33.896 31.823 0.034 0.000 1.008 31 V HN 1.103 nan 8.190 nan 0.000 0.424 32 A N 5.659 128.499 122.820 0.033 0.000 2.353 32 A HA 0.960 5.280 4.320 0.001 0.000 0.299 32 A C -1.109 176.423 177.584 -0.087 0.000 1.089 32 A CA -0.457 51.512 52.037 -0.114 0.000 0.736 32 A CB 1.270 20.200 19.000 -0.118 0.000 1.195 32 A HN 1.238 nan 8.150 nan 0.000 0.447 33 L N 0.294 121.459 121.223 -0.097 0.000 2.422 33 L HA 0.999 5.340 4.340 0.001 0.000 0.264 33 L C 0.002 176.898 176.870 0.043 0.000 0.984 33 L CA -0.961 53.884 54.840 0.008 0.000 0.819 33 L CB 1.907 44.007 42.059 0.067 0.000 1.330 33 L HN 0.777 nan 8.230 nan 0.000 0.410 34 A N 1.960 124.833 122.820 0.088 0.000 2.407 34 A HA 0.647 4.968 4.320 0.001 0.000 0.248 34 A C -0.807 176.927 177.584 0.250 0.000 1.082 34 A CA 0.167 52.253 52.037 0.082 0.000 0.785 34 A CB 0.060 19.104 19.000 0.072 0.000 1.020 34 A HN 1.071 nan 8.150 nan 0.000 0.489 35 Y N -2.071 118.278 120.300 0.081 0.000 2.689 35 Y HA 0.638 5.189 4.550 0.001 0.000 0.333 35 Y C 0.820 176.737 175.900 0.029 0.000 1.190 35 Y CA -0.525 57.611 58.100 0.060 0.000 1.063 35 Y CB 0.762 39.244 38.460 0.036 0.000 1.294 35 Y HN 0.713 nan 8.280 nan 0.000 0.466 36 A N 1.139 124.192 122.820 0.388 0.000 1.902 36 A HA 0.029 4.350 4.320 0.001 0.000 0.217 36 A C 2.000 179.637 177.584 0.089 0.000 1.181 36 A CA 2.305 54.456 52.037 0.190 0.000 0.623 36 A CB -1.665 17.442 19.000 0.178 0.000 0.818 36 A HN 1.290 nan 8.150 nan 0.000 0.443 37 G N -1.453 107.571 108.800 0.373 0.000 2.418 37 G HA2 0.346 4.306 3.960 0.001 0.000 0.217 37 G HA3 0.346 4.306 3.960 0.001 0.000 0.217 37 G C 0.847 175.449 174.900 -0.497 0.000 1.158 37 G CA 1.207 46.452 45.100 0.242 0.000 0.771 37 G HN 1.584 nan 8.290 nan 0.000 0.545 38 G N -2.008 105.919 108.800 -1.454 0.000 2.345 38 G HA2 0.331 4.291 3.960 0.001 0.000 0.285 38 G HA3 0.331 4.291 3.960 0.001 0.000 0.285 38 G C -1.163 173.177 174.900 -0.934 0.000 1.297 38 G CA -0.241 44.381 45.100 -0.796 0.000 0.875 38 G HN 0.535 nan 8.290 nan 0.000 0.506 39 V N 0.462 120.132 119.914 -0.407 0.000 2.843 39 V HA 0.513 4.634 4.120 0.001 0.000 0.305 39 V C 0.279 176.244 176.094 -0.215 0.000 1.065 39 V CA 0.025 62.137 62.300 -0.314 0.000 1.116 39 V CB 1.212 32.847 31.823 -0.314 0.000 0.968 39 V HN 0.958 nan 8.190 nan 0.000 0.487 40 L N 4.944 126.056 121.223 -0.185 0.000 2.362 40 L HA 0.691 5.032 4.340 0.001 0.000 0.275 40 L C -1.195 175.508 176.870 -0.279 0.000 0.998 40 L CA -0.039 54.777 54.840 -0.040 0.000 0.820 40 L CB 1.554 43.727 42.059 0.190 0.000 1.270 40 L HN 0.423 nan 8.230 nan 0.000 0.415 41 F N 4.627 124.636 119.950 0.097 0.000 2.467 41 F HA 0.722 5.250 4.527 0.001 0.000 0.336 41 F C -0.334 175.502 175.800 0.060 0.000 1.123 41 F CA -0.727 57.322 58.000 0.081 0.000 0.964 41 F CB 2.149 41.215 39.000 0.111 0.000 1.136 41 F HN 0.160 nan 8.300 nan 0.000 0.447 42 V N 2.906 122.946 119.914 0.212 0.000 2.569 42 V HA 0.840 4.960 4.120 0.001 0.000 0.301 42 V C -0.675 175.484 176.094 0.108 0.000 1.044 42 V CA -0.824 61.555 62.300 0.131 0.000 0.874 42 V CB 1.506 33.374 31.823 0.074 0.000 1.002 42 V HN 0.894 nan 8.190 nan 0.000 0.424 43 A N 3.705 126.583 122.820 0.095 0.000 2.414 43 A HA 0.822 5.142 4.320 0.001 0.000 0.306 43 A C -0.302 177.314 177.584 0.054 0.000 1.054 43 A CA -0.754 51.322 52.037 0.066 0.000 0.724 43 A CB 1.239 20.276 19.000 0.061 0.000 1.267 43 A HN 0.982 nan 8.150 nan 0.000 0.418 44 E N 1.678 121.901 120.200 0.039 0.000 2.324 44 E HA 0.386 4.737 4.350 0.001 0.000 0.271 44 E C -0.656 175.968 176.600 0.041 0.000 1.028 44 E CA -0.434 55.987 56.400 0.035 0.000 0.890 44 E CB 0.657 30.372 29.700 0.026 0.000 1.004 44 E HN 0.390 nan 8.360 nan 0.000 0.431 45 N N 4.440 123.165 118.700 0.041 0.000 2.599 45 N HA 0.202 4.943 4.740 0.001 0.000 0.283 45 N C -2.480 173.048 175.510 0.029 0.000 1.160 45 N CA -1.969 51.107 53.050 0.043 0.000 0.869 45 N CB 1.831 40.355 38.487 0.062 0.000 1.448 45 N HN 0.193 nan 8.380 nan 0.000 0.535 46 P HA -0.081 nan 4.420 nan 0.000 0.212 46 P C 0.239 177.541 177.300 0.002 0.000 1.180 46 P CA 0.845 63.951 63.100 0.009 0.000 0.906 46 P CB 0.047 31.749 31.700 0.003 0.000 0.782 47 S N -0.349 115.345 115.700 -0.010 0.000 2.561 47 S HA -0.069 4.402 4.470 0.001 0.000 0.294 47 S C 1.203 175.796 174.600 -0.011 0.000 1.294 47 S CA -0.085 58.098 58.200 -0.027 0.000 1.055 47 S CB 0.187 63.345 63.200 -0.070 0.000 0.819 47 S HN 0.110 nan 8.310 nan 0.000 0.503 48 R N 1.725 122.218 120.500 -0.012 0.000 2.362 48 R HA 0.265 4.605 4.340 0.001 0.000 0.227 48 R C 1.305 177.607 176.300 0.005 0.000 0.905 48 R CA 0.639 56.742 56.100 0.004 0.000 1.067 48 R CB -0.103 30.200 30.300 0.005 0.000 1.078 48 R HN 0.535 nan 8.270 nan 0.000 0.516 49 S N -0.123 115.565 115.700 -0.019 0.000 2.549 49 S HA 0.323 4.793 4.470 0.001 0.000 0.225 49 S C 0.370 174.945 174.600 -0.042 0.000 1.039 49 S CA -0.602 57.587 58.200 -0.020 0.000 0.942 49 S CB 0.252 63.433 63.200 -0.031 0.000 0.881 49 S HN 0.092 nan 8.310 nan 0.000 0.503 50 L N 2.530 123.690 121.223 -0.105 0.000 2.282 50 L HA 0.525 4.866 4.340 0.001 0.000 0.288 50 L C -0.448 176.423 176.870 0.002 0.000 1.033 50 L CA -0.378 54.326 54.840 -0.226 0.000 0.807 50 L CB 1.395 43.103 42.059 -0.584 0.000 1.209 50 L HN 0.166 nan 8.230 nan 0.000 0.423 51 Q N 2.797 122.738 119.800 0.234 0.000 2.337 51 Q HA 0.359 4.700 4.340 0.001 0.000 0.266 51 Q C -0.373 175.943 176.000 0.527 0.000 1.023 51 Q CA -0.712 55.282 55.803 0.319 0.000 0.829 51 Q CB 2.864 31.749 28.738 0.246 0.000 1.306 51 Q HN 0.499 nan 8.270 nan 0.000 0.449 52 K N 1.051 121.672 120.400 0.368 0.000 2.355 52 K HA 0.322 4.643 4.320 0.001 0.000 0.198 52 K C 0.152 176.832 176.600 0.134 0.000 1.039 52 K CA 0.403 56.848 56.287 0.264 0.000 1.075 52 K CB 0.792 33.331 32.500 0.064 0.000 0.870 52 K HN 0.473 nan 8.250 nan 0.000 0.540 53 I N 0.069 120.746 120.570 0.178 0.000 2.608 53 I HA 0.267 4.438 4.170 0.001 0.000 0.295 53 I C -0.597 175.614 176.117 0.157 0.000 1.049 53 I CA -0.836 60.521 61.300 0.094 0.000 1.063 53 I CB 2.159 40.210 38.000 0.086 0.000 1.248 53 I HN -0.164 nan 8.210 nan 0.000 0.424 54 S N 3.502 119.214 115.700 0.020 0.000 2.565 54 S HA 0.255 4.726 4.470 0.001 0.000 0.269 54 S C -1.209 172.901 174.600 -0.817 0.000 1.153 54 S CA -0.693 57.314 58.200 -0.321 0.000 0.835 54 S CB 1.881 65.002 63.200 -0.132 0.000 1.122 54 S HN 0.709 nan 8.310 nan 0.000 0.462 55 E N 1.952 121.370 120.200 -1.304 0.000 2.383 55 E HA 0.349 4.700 4.350 0.001 0.000 0.264 55 E C 0.068 176.492 176.600 -0.292 0.000 1.050 55 E CA -0.201 55.699 56.400 -0.834 0.000 0.896 55 E CB 0.557 29.880 29.700 -0.628 0.000 0.982 55 E HN 0.633 nan 8.360 nan 0.000 0.424 56 L N 2.612 123.794 121.223 -0.067 0.000 2.675 56 L HA 0.269 4.610 4.340 0.001 0.000 0.178 56 L C 0.009 176.993 176.870 0.190 0.000 1.135 56 L CA -0.126 54.748 54.840 0.057 0.000 0.855 56 L CB 0.356 42.505 42.059 0.151 0.000 1.235 56 L HN 0.587 nan 8.230 nan 0.000 0.499 57 Y N -0.413 119.909 120.300 0.037 0.000 2.805 57 Y HA 0.179 4.730 4.550 0.002 0.000 0.323 57 Y C 0.673 176.615 175.900 0.071 0.000 1.279 57 Y CA -0.956 57.175 58.100 0.052 0.000 1.103 57 Y CB 0.786 39.286 38.460 0.068 0.000 1.324 57 Y HN -0.012 nan 8.280 nan 0.000 0.498 58 D N 0.235 120.597 120.400 -0.063 0.000 2.230 58 D HA -0.210 4.431 4.640 0.001 0.000 0.189 58 D C 1.309 177.664 176.300 0.091 0.000 1.006 58 D CA 1.913 55.910 54.000 -0.004 0.000 0.853 58 D CB 0.098 40.923 40.800 0.041 0.000 0.959 58 D HN 0.329 nan 8.370 nan 0.000 0.449 59 R N -0.182 120.379 120.500 0.102 0.000 2.362 59 R HA 0.213 4.553 4.340 0.001 0.000 0.227 59 R C 0.171 176.549 176.300 0.130 0.000 0.905 59 R CA -0.129 55.997 56.100 0.042 0.000 1.067 59 R CB 0.210 30.397 30.300 -0.187 0.000 1.078 59 R HN 0.209 nan 8.270 nan 0.000 0.516 60 V N -0.722 119.312 119.914 0.200 0.000 2.495 60 V HA 0.890 5.011 4.120 0.001 0.000 0.298 60 V C -0.206 176.050 176.094 0.270 0.000 1.031 60 V CA -0.639 61.805 62.300 0.240 0.000 0.871 60 V CB 1.727 33.684 31.823 0.222 0.000 0.988 60 V HN 0.212 nan 8.190 nan 0.000 0.432 61 G N 4.414 113.423 108.800 0.348 0.000 2.667 61 G HA2 0.792 4.752 3.960 0.001 0.000 0.310 61 G HA3 0.792 4.752 3.960 0.001 0.000 0.310 61 G C -1.561 173.502 174.900 0.272 0.000 1.259 61 G CA -0.723 44.557 45.100 0.300 0.000 1.019 61 G HN 1.285 nan 8.290 nan 0.000 0.496 62 F N -0.184 119.658 119.950 -0.180 0.000 2.588 62 F HA 0.728 5.256 4.527 0.002 0.000 0.314 62 F C -0.681 174.920 175.800 -0.331 0.000 1.134 62 F CA -0.978 56.935 58.000 -0.146 0.000 0.961 62 F CB 1.663 40.629 39.000 -0.057 0.000 1.239 62 F HN 0.826 nan 8.300 nan 0.000 0.448 63 A N 3.975 126.299 122.820 -0.827 0.000 2.449 63 A HA 1.005 5.326 4.320 0.001 0.000 0.302 63 A C -1.731 175.313 177.584 -0.899 0.000 1.048 63 A CA -0.163 51.457 52.037 -0.695 0.000 0.708 63 A CB 1.399 20.237 19.000 -0.269 0.000 1.274 63 A HN 1.809 nan 8.150 nan 0.000 0.410 64 A N 0.385 122.724 122.820 -0.802 0.000 2.515 64 A HA 0.988 5.309 4.320 0.001 0.000 0.296 64 A C -0.352 176.777 177.584 -0.759 0.000 1.094 64 A CA -0.039 51.505 52.037 -0.821 0.000 0.718 64 A CB 1.520 19.953 19.000 -0.945 0.000 1.307 64 A HN 2.519 nan 8.150 nan 0.000 0.408 65 A N -0.214 122.291 122.820 -0.526 0.000 2.413 65 A HA 1.011 5.332 4.320 0.001 0.000 0.307 65 A C 0.368 177.860 177.584 -0.154 0.000 1.087 65 A CA 0.209 52.046 52.037 -0.333 0.000 0.750 65 A CB 1.280 20.190 19.000 -0.150 0.000 1.296 65 A HN 2.858 nan 8.150 nan 0.000 0.423 66 G N 0.489 109.312 108.800 0.037 0.000 2.255 66 G HA2 0.081 4.041 3.960 0.001 0.000 0.216 66 G HA3 0.081 4.041 3.960 0.001 0.000 0.216 66 G C -0.587 174.517 174.900 0.340 0.000 1.307 66 G CA -0.293 44.913 45.100 0.176 0.000 1.162 66 G HN 0.814 nan 8.290 nan 0.000 0.494 67 K N 0.523 121.089 120.400 0.277 0.000 2.312 67 K HA 0.455 4.775 4.320 0.001 0.000 0.287 67 K C 1.098 177.772 176.600 0.123 0.000 1.062 67 K CA -0.427 55.967 56.287 0.177 0.000 0.934 67 K CB 0.436 32.954 32.500 0.030 0.000 1.027 67 K HN 0.388 nan 8.250 nan 0.000 0.478 68 F N 5.558 125.435 119.950 -0.121 0.000 2.026 68 F HA -0.340 4.187 4.527 0.001 0.000 0.296 68 F C 2.122 177.525 175.800 -0.661 0.000 1.133 68 F CA 2.404 60.009 58.000 -0.660 0.000 1.188 68 F CB -0.289 38.510 39.000 -0.335 0.000 0.968 68 F HN 0.774 nan 8.300 nan 0.000 0.476 69 N N 0.522 119.060 118.700 -0.270 0.000 2.182 69 N HA -0.281 4.459 4.740 0.001 0.000 0.192 69 N C 1.435 176.679 175.510 -0.444 0.000 1.007 69 N CA 2.264 55.113 53.050 -0.334 0.000 0.873 69 N CB -0.949 37.467 38.487 -0.118 0.000 0.998 69 N HN 0.592 nan 8.380 nan 0.000 0.436 70 E N 0.079 120.008 120.200 -0.452 0.000 2.030 70 E HA -0.060 4.290 4.350 0.001 0.000 0.189 70 E C 1.965 178.452 176.600 -0.188 0.000 0.974 70 E CA 1.125 57.227 56.400 -0.497 0.000 0.807 70 E CB -0.349 28.881 29.700 -0.783 0.000 0.771 70 E HN 0.562 nan 8.360 nan 0.000 0.451 71 F N 1.636 121.513 119.950 -0.121 0.000 2.234 71 F HA -0.037 4.490 4.527 0.001 0.000 0.299 71 F C 1.643 177.404 175.800 -0.066 0.000 1.087 71 F CA 1.219 59.222 58.000 0.006 0.000 1.340 71 F CB -0.607 38.422 39.000 0.048 0.000 1.031 71 F HN -0.092 nan 8.300 nan 0.000 0.500 72 D N 0.797 120.700 120.400 -0.828 0.000 2.078 72 D HA -0.256 4.385 4.640 0.001 0.000 0.193 72 D C 2.062 178.179 176.300 -0.305 0.000 0.990 72 D CA 1.898 55.487 54.000 -0.685 0.000 0.827 72 D CB -0.404 39.614 40.800 -1.302 0.000 0.975 72 D HN 0.258 nan 8.370 nan 0.000 0.451 73 N N -0.416 118.127 118.700 -0.262 0.000 2.122 73 N HA -0.225 4.516 4.740 0.001 0.000 0.199 73 N C 1.838 177.368 175.510 0.033 0.000 1.007 73 N CA 1.672 54.680 53.050 -0.070 0.000 0.892 73 N CB -0.408 38.086 38.487 0.010 0.000 1.050 73 N HN 0.283 nan 8.380 nan 0.000 0.468 74 L N -0.199 121.101 121.223 0.128 0.000 2.046 74 L HA -0.149 4.191 4.340 0.001 0.000 0.208 74 L C 2.671 179.635 176.870 0.157 0.000 1.077 74 L CA 1.254 56.235 54.840 0.236 0.000 0.747 74 L CB -0.518 41.724 42.059 0.305 0.000 0.896 74 L HN 0.325 nan 8.230 nan 0.000 0.432 75 R N 0.458 120.887 120.500 -0.118 0.000 2.091 75 R HA -0.184 4.157 4.340 0.001 0.000 0.238 75 R C 2.446 178.599 176.300 -0.245 0.000 1.136 75 R CA 1.496 57.264 56.100 -0.555 0.000 0.959 75 R CB -0.052 29.811 30.300 -0.728 0.000 0.856 75 R HN 0.320 nan 8.270 nan 0.000 0.437 76 R N -0.808 119.613 120.500 -0.132 0.000 2.066 76 R HA -0.039 4.302 4.340 0.001 0.000 0.232 76 R C 2.431 178.716 176.300 -0.026 0.000 1.131 76 R CA 1.267 57.320 56.100 -0.078 0.000 0.955 76 R CB -0.565 29.699 30.300 -0.061 0.000 0.851 76 R HN 0.376 nan 8.270 nan 0.000 0.432 77 G N 0.331 109.136 108.800 0.007 0.000 2.450 77 G HA2 -0.243 3.718 3.960 0.001 0.000 0.220 77 G HA3 -0.243 3.718 3.960 0.001 0.000 0.220 77 G C 1.452 176.354 174.900 0.004 0.000 1.130 77 G CA 0.976 46.088 45.100 0.021 0.000 0.760 77 G HN 0.461 nan 8.290 nan 0.000 0.557 78 G N 1.142 109.940 108.800 -0.004 0.000 2.414 78 G HA2 -0.159 3.801 3.960 0.001 0.000 0.215 78 G HA3 -0.159 3.801 3.960 0.001 0.000 0.215 78 G C 1.762 176.681 174.900 0.033 0.000 1.188 78 G CA 0.821 45.877 45.100 -0.075 0.000 0.783 78 G HN 0.420 nan 8.290 nan 0.000 0.537 79 I N 0.122 120.700 120.570 0.012 0.000 2.118 79 I HA -0.273 3.898 4.170 0.001 0.000 0.241 79 I C 3.065 179.220 176.117 0.062 0.000 1.070 79 I CA 1.336 62.660 61.300 0.039 0.000 1.327 79 I CB -0.343 37.648 38.000 -0.015 0.000 1.034 79 I HN 0.161 nan 8.210 nan 0.000 0.405 80 Q N 0.247 120.072 119.800 0.042 0.000 2.047 80 Q HA -0.287 4.053 4.340 0.001 0.000 0.211 80 Q C 2.209 178.246 176.000 0.061 0.000 1.005 80 Q CA 2.392 58.221 55.803 0.043 0.000 0.866 80 Q CB -0.714 28.047 28.738 0.038 0.000 0.938 80 Q HN 0.522 nan 8.270 nan 0.000 0.414 81 F N 0.615 120.524 119.950 -0.068 0.000 2.075 81 F HA -0.219 4.308 4.527 0.001 0.000 0.297 81 F C 2.210 177.956 175.800 -0.090 0.000 1.113 81 F CA 1.747 59.696 58.000 -0.086 0.000 1.218 81 F CB -0.553 38.360 39.000 -0.146 0.000 0.984 81 F HN 0.090 nan 8.300 nan 0.000 0.472 82 A N 0.273 123.106 122.820 0.022 0.000 1.859 82 A HA -0.282 4.038 4.320 0.001 0.000 0.217 82 A C 2.113 179.555 177.584 -0.237 0.000 1.198 82 A CA 2.275 54.192 52.037 -0.201 0.000 0.629 82 A CB -1.341 17.638 19.000 -0.035 0.000 0.830 82 A HN 0.519 nan 8.150 nan 0.000 0.446 83 D N -1.066 119.369 120.400 0.058 0.000 2.123 83 D HA -0.101 4.540 4.640 0.001 0.000 0.196 83 D C 2.081 178.425 176.300 0.072 0.000 0.992 83 D CA 1.819 55.945 54.000 0.210 0.000 0.833 83 D CB -0.500 40.388 40.800 0.147 0.000 0.954 83 D HN 0.419 nan 8.370 nan 0.000 0.455 84 T N 1.191 115.714 114.554 -0.051 0.000 2.684 84 T HA -0.147 4.204 4.350 0.001 0.000 0.267 84 T C 1.945 176.600 174.700 -0.076 0.000 1.036 84 T CA 0.921 62.982 62.100 -0.065 0.000 1.148 84 T CB 0.086 68.879 68.868 -0.125 0.000 0.863 84 T HN 0.075 nan 8.240 nan 0.000 0.436 85 R N 0.649 120.981 120.500 -0.281 0.000 2.083 85 R HA -0.033 4.308 4.340 0.001 0.000 0.237 85 R C 2.816 179.117 176.300 0.002 0.000 1.137 85 R CA 1.578 57.567 56.100 -0.185 0.000 0.951 85 R CB -1.403 28.612 30.300 -0.475 0.000 0.851 85 R HN 0.506 nan 8.270 nan 0.000 0.434 86 G N -0.230 108.528 108.800 -0.070 0.000 2.450 86 G HA2 -0.318 3.643 3.960 0.001 0.000 0.220 86 G HA3 -0.318 3.643 3.960 0.001 0.000 0.220 86 G C 1.391 176.399 174.900 0.180 0.000 1.130 86 G CA 0.729 45.895 45.100 0.111 0.000 0.760 86 G HN 0.365 nan 8.290 nan 0.000 0.557 87 Y N 1.430 121.752 120.300 0.037 0.000 2.314 87 Y HA 0.315 4.866 4.550 0.001 0.000 0.294 87 Y C 2.753 178.621 175.900 -0.053 0.000 1.119 87 Y CA 0.892 58.995 58.100 0.005 0.000 1.179 87 Y CB -0.093 38.361 38.460 -0.010 0.000 1.025 87 Y HN 0.206 nan 8.280 nan 0.000 0.541 88 A N -1.807 120.983 122.820 -0.051 0.000 2.169 88 A HA 0.113 4.434 4.320 0.001 0.000 0.212 88 A C 0.459 177.650 177.584 -0.654 0.000 1.153 88 A CA 0.729 52.573 52.037 -0.322 0.000 0.756 88 A CB -0.449 18.386 19.000 -0.274 0.000 0.813 88 A HN 0.552 nan 8.150 nan 0.000 0.471 89 Y N -0.348 119.887 120.300 -0.107 0.000 2.473 89 Y HA 0.373 4.924 4.550 0.001 0.000 0.094 89 Y C -0.316 175.539 175.900 -0.076 0.000 0.933 89 Y CA -0.297 57.749 58.100 -0.089 0.000 1.798 89 Y CB 0.106 38.518 38.460 -0.080 0.000 1.118 89 Y HN 0.281 nan 8.280 nan 0.000 0.223 90 D N -1.216 119.278 120.400 0.157 0.000 2.477 90 D HA 0.375 5.016 4.640 0.001 0.000 0.234 90 D C -0.006 176.363 176.300 0.115 0.000 1.048 90 D CA -0.838 53.213 54.000 0.085 0.000 0.959 90 D CB 1.232 42.067 40.800 0.058 0.000 1.408 90 D HN 0.085 nan 8.370 nan 0.000 0.496 91 R N -0.503 120.087 120.500 0.150 0.000 2.237 91 R HA 0.049 4.389 4.340 0.001 0.000 0.219 91 R C 1.188 177.648 176.300 0.266 0.000 1.080 91 R CA 0.638 56.910 56.100 0.287 0.000 0.995 91 R CB 0.009 30.485 30.300 0.294 0.000 0.875 91 R HN 0.351 nan 8.270 nan 0.000 0.462 92 R N -0.068 120.513 120.500 0.135 0.000 2.317 92 R HA -0.028 4.313 4.340 0.001 0.000 0.208 92 R C 0.950 177.288 176.300 0.062 0.000 0.914 92 R CA 0.403 56.560 56.100 0.095 0.000 1.060 92 R CB 0.136 30.394 30.300 -0.070 0.000 1.015 92 R HN 0.171 nan 8.270 nan 0.000 0.498 93 D N 0.141 120.554 120.400 0.022 0.000 2.277 93 D HA -0.065 4.576 4.640 0.001 0.000 0.208 93 D C 0.006 176.262 176.300 -0.074 0.000 0.962 93 D CA 0.446 54.415 54.000 -0.052 0.000 0.865 93 D CB 0.437 41.172 40.800 -0.108 0.000 0.939 93 D HN -0.167 nan 8.370 nan 0.000 0.510 94 V N 1.573 121.434 119.914 -0.088 0.000 2.427 94 V HA 0.331 4.452 4.120 0.001 0.000 0.268 94 V C 0.492 176.593 176.094 0.011 0.000 1.046 94 V CA 0.208 62.413 62.300 -0.158 0.000 0.970 94 V CB 0.614 32.098 31.823 -0.565 0.000 1.001 94 V HN 0.339 nan 8.190 nan 0.000 0.476 95 T N 1.267 115.828 114.554 0.011 0.000 2.896 95 T HA 0.579 4.929 4.350 0.001 0.000 0.297 95 T C 1.116 175.831 174.700 0.026 0.000 1.108 95 T CA -0.029 62.102 62.100 0.051 0.000 1.004 95 T CB 1.852 70.743 68.868 0.039 0.000 1.159 95 T HN 0.561 nan 8.240 nan 0.000 0.499 96 G N 0.736 109.575 108.800 0.065 0.000 2.433 96 G HA2 -0.185 3.776 3.960 0.001 0.000 0.216 96 G HA3 -0.185 3.776 3.960 0.001 0.000 0.216 96 G C 1.513 176.249 174.900 -0.274 0.000 1.186 96 G CA 0.488 45.611 45.100 0.038 0.000 0.779 96 G HN 0.748 nan 8.290 nan 0.000 0.543 97 R N 0.512 120.844 120.500 -0.281 0.000 2.133 97 R HA -0.210 4.130 4.340 0.001 0.000 0.245 97 R C 2.551 178.655 176.300 -0.327 0.000 1.137 97 R CA 2.484 58.323 56.100 -0.436 0.000 0.947 97 R CB -0.920 29.320 30.300 -0.100 0.000 0.865 97 R HN 0.594 nan 8.270 nan 0.000 0.437 98 Q N -0.031 119.668 119.800 -0.169 0.000 1.993 98 Q HA -0.140 4.201 4.340 0.001 0.000 0.202 98 Q C 2.480 178.372 176.000 -0.180 0.000 0.984 98 Q CA 1.826 57.555 55.803 -0.124 0.000 0.837 98 Q CB -0.153 28.565 28.738 -0.034 0.000 0.902 98 Q HN 0.400 nan 8.270 nan 0.000 0.423 99 L N 0.193 121.326 121.223 -0.150 0.000 2.042 99 L HA -0.220 4.121 4.340 0.001 0.000 0.210 99 L C 2.574 179.320 176.870 -0.207 0.000 1.076 99 L CA 1.075 55.784 54.840 -0.219 0.000 0.749 99 L CB -0.606 41.421 42.059 -0.054 0.000 0.893 99 L HN 0.342 nan 8.230 nan 0.000 0.432 100 A N 0.119 122.854 122.820 -0.143 0.000 1.883 100 A HA -0.292 4.029 4.320 0.001 0.000 0.217 100 A C 2.107 179.628 177.584 -0.106 0.000 1.186 100 A CA 2.163 54.155 52.037 -0.074 0.000 0.624 100 A CB -0.794 18.014 19.000 -0.321 0.000 0.822 100 A HN 0.478 nan 8.150 nan 0.000 0.444 101 N N 0.322 118.903 118.700 -0.199 0.000 2.060 101 N HA -0.160 4.580 4.740 0.001 0.000 0.195 101 N C 1.636 177.030 175.510 -0.194 0.000 1.028 101 N CA 2.012 54.961 53.050 -0.169 0.000 0.861 101 N CB -0.547 37.838 38.487 -0.170 0.000 1.029 101 N HN 0.214 nan 8.380 nan 0.000 0.428 102 V N 0.200 119.919 119.914 -0.326 0.000 2.295 102 V HA -0.221 3.900 4.120 0.001 0.000 0.246 102 V C 1.893 177.798 176.094 -0.314 0.000 1.049 102 V CA 1.489 63.510 62.300 -0.465 0.000 1.024 102 V CB -0.847 30.419 31.823 -0.928 0.000 0.648 102 V HN 0.259 nan 8.190 nan 0.000 0.447 103 Y N 0.768 120.957 120.300 -0.184 0.000 2.207 103 Y HA -0.189 4.361 4.550 0.001 0.000 0.287 103 Y C 2.510 178.354 175.900 -0.093 0.000 1.156 103 Y CA 1.012 59.051 58.100 -0.100 0.000 1.182 103 Y CB -1.160 37.282 38.460 -0.030 0.000 0.979 103 Y HN 0.195 nan 8.280 nan 0.000 0.521 104 A N -0.072 122.778 122.820 0.049 0.000 1.865 104 A HA -0.264 4.057 4.320 0.001 0.000 0.217 104 A C 2.134 179.698 177.584 -0.033 0.000 1.191 104 A CA 1.932 53.963 52.037 -0.009 0.000 0.623 104 A CB -0.780 18.196 19.000 -0.040 0.000 0.826 104 A HN 0.534 nan 8.150 nan 0.000 0.444 105 Q N -1.024 118.739 119.800 -0.062 0.000 2.224 105 Q HA -0.103 4.238 4.340 0.001 0.000 0.203 105 Q C 2.029 177.997 176.000 -0.054 0.000 0.970 105 Q CA 1.649 57.414 55.803 -0.064 0.000 0.865 105 Q CB -0.271 28.415 28.738 -0.087 0.000 0.922 105 Q HN 0.707 nan 8.270 nan 0.000 0.445 106 T N 1.061 115.582 114.554 -0.054 0.000 2.770 106 T HA -0.015 4.336 4.350 0.001 0.000 0.258 106 T C 1.887 176.555 174.700 -0.054 0.000 1.039 106 T CA 0.566 62.634 62.100 -0.054 0.000 1.143 106 T CB -0.123 68.723 68.868 -0.037 0.000 0.866 106 T HN 0.152 nan 8.240 nan 0.000 0.428 107 L N 0.857 122.069 121.223 -0.019 0.000 2.083 107 L HA -0.018 4.322 4.340 0.001 0.000 0.209 107 L C 2.959 179.848 176.870 0.032 0.000 1.083 107 L CA 1.275 56.108 54.840 -0.010 0.000 0.752 107 L CB -0.948 41.124 42.059 0.023 0.000 0.899 107 L HN 0.375 nan 8.230 nan 0.000 0.433 108 G N -0.847 107.957 108.800 0.007 0.000 2.446 108 G HA2 -0.259 3.702 3.960 0.001 0.000 0.217 108 G HA3 -0.259 3.702 3.960 0.001 0.000 0.217 108 G C 1.575 176.523 174.900 0.079 0.000 1.168 108 G CA 1.348 46.465 45.100 0.029 0.000 0.771 108 G HN 0.262 nan 8.290 nan 0.000 0.551 109 T N 1.300 115.871 114.554 0.028 0.000 2.674 109 T HA -0.061 4.290 4.350 0.001 0.000 0.265 109 T C 2.406 177.122 174.700 0.027 0.000 1.039 109 T CA 1.081 63.193 62.100 0.020 0.000 1.150 109 T CB -0.215 68.643 68.868 -0.016 0.000 0.864 109 T HN 0.240 nan 8.240 nan 0.000 0.427 110 I N 0.371 120.935 120.570 -0.011 0.000 2.151 110 I HA -0.209 3.961 4.170 0.001 0.000 0.243 110 I C 2.130 178.289 176.117 0.070 0.000 1.080 110 I CA 1.584 62.865 61.300 -0.032 0.000 1.339 110 I CB -0.424 37.462 38.000 -0.190 0.000 1.039 110 I HN 0.177 nan 8.210 nan 0.000 0.409 111 F N 1.112 121.063 119.950 0.002 0.000 2.269 111 F HA -0.223 4.305 4.527 0.001 0.000 0.301 111 F C 2.394 178.218 175.800 0.041 0.000 1.082 111 F CA 1.753 59.786 58.000 0.055 0.000 1.360 111 F CB -0.215 38.835 39.000 0.083 0.000 1.041 111 F HN -0.067 nan 8.300 nan 0.000 0.512 112 T N -0.714 113.908 114.554 0.113 0.000 2.866 112 T HA -0.026 4.325 4.350 0.001 0.000 0.250 112 T C 1.580 176.266 174.700 -0.023 0.000 1.033 112 T CA 1.320 63.445 62.100 0.042 0.000 1.145 112 T CB 0.005 68.928 68.868 0.091 0.000 0.866 112 T HN 0.269 nan 8.240 nan 0.000 0.434 113 E N 0.066 120.262 120.200 -0.006 0.000 2.447 113 E HA 0.188 4.538 4.350 0.001 0.000 0.204 113 E C 0.769 177.360 176.600 -0.016 0.000 0.977 113 E CA -0.040 56.352 56.400 -0.012 0.000 0.950 113 E CB 0.629 30.328 29.700 -0.003 0.000 0.975 113 E HN 0.445 nan 8.360 nan 0.000 0.496 114 Q N -0.221 119.570 119.800 -0.014 0.000 2.237 114 Q HA 0.376 4.716 4.340 0.001 0.000 0.219 114 Q C 0.926 176.920 176.000 -0.011 0.000 0.999 114 Q CA -0.093 55.710 55.803 0.001 0.000 0.959 114 Q CB 1.221 29.976 28.738 0.028 0.000 1.173 114 Q HN 0.089 nan 8.270 nan 0.000 0.527 115 A N 0.929 123.753 122.820 0.006 0.000 1.897 115 A HA -0.054 4.267 4.320 0.001 0.000 0.215 115 A C 0.680 178.257 177.584 -0.012 0.000 1.181 115 A CA 1.283 53.316 52.037 -0.007 0.000 0.620 115 A CB 0.189 19.191 19.000 0.005 0.000 0.821 115 A HN 0.482 nan 8.150 nan 0.000 0.443 116 K N 0.321 120.735 120.400 0.024 0.000 2.378 116 K HA 0.397 4.717 4.320 0.001 0.000 0.252 116 K C -3.128 173.534 176.600 0.104 0.000 0.931 116 K CA -2.464 53.842 56.287 0.032 0.000 0.794 116 K CB 2.053 34.575 32.500 0.037 0.000 1.181 116 K HN 0.019 nan 8.250 nan 0.000 0.425 117 P HA -0.003 nan 4.420 nan 0.000 0.271 117 P C -0.866 176.644 177.300 0.349 0.000 1.216 117 P CA -0.170 63.067 63.100 0.228 0.000 0.776 117 P CB 0.327 32.166 31.700 0.232 0.000 0.881 118 Y N 1.147 121.549 120.300 0.169 0.000 2.544 118 Y HA 0.003 4.554 4.550 0.001 0.000 0.330 118 Y C 1.353 177.346 175.900 0.154 0.000 1.136 118 Y CA -0.007 58.177 58.100 0.141 0.000 1.417 118 Y CB -0.119 38.427 38.460 0.143 0.000 1.229 118 Y HN 0.387 nan 8.280 nan 0.000 0.532 119 E N 3.579 123.876 120.200 0.162 0.000 1.979 119 E HA 0.336 4.687 4.350 0.001 0.000 0.285 119 E C -0.552 176.141 176.600 0.154 0.000 1.188 119 E CA -0.335 56.135 56.400 0.117 0.000 1.214 119 E CB -0.087 29.640 29.700 0.045 0.000 1.210 119 E HN 0.379 nan 8.360 nan 0.000 0.477 120 V N -1.297 118.748 119.914 0.218 0.000 3.160 120 V HA 0.634 4.755 4.120 0.001 0.000 0.310 120 V C -0.921 175.252 176.094 0.132 0.000 1.181 120 V CA -1.147 61.262 62.300 0.182 0.000 1.047 120 V CB 2.449 34.418 31.823 0.244 0.000 1.068 120 V HN 0.307 nan 8.190 nan 0.000 0.441 121 E N 1.021 121.229 120.200 0.014 0.000 2.287 121 E HA 0.651 5.001 4.350 0.001 0.000 0.274 121 E C -2.043 174.457 176.600 -0.166 0.000 0.896 121 E CA -0.562 55.815 56.400 -0.039 0.000 0.788 121 E CB 1.828 31.517 29.700 -0.017 0.000 1.244 121 E HN 0.740 nan 8.360 nan 0.000 0.408 122 L N 2.928 124.038 121.223 -0.187 0.000 2.334 122 L HA 0.588 4.929 4.340 0.001 0.000 0.272 122 L C -0.759 175.961 176.870 -0.250 0.000 1.020 122 L CA -0.824 53.812 54.840 -0.341 0.000 0.812 122 L CB 1.717 43.549 42.059 -0.379 0.000 1.264 122 L HN 0.719 nan 8.230 nan 0.000 0.439 123 C N 2.837 121.945 119.300 -0.320 0.000 2.431 123 C HA 0.805 5.266 4.460 0.001 0.000 0.321 123 C C -0.777 174.203 174.990 -0.017 0.000 1.202 123 C CA -0.529 58.433 59.018 -0.093 0.000 1.398 123 C CB 0.785 28.529 27.740 0.005 0.000 2.047 123 C HN 0.505 nan 8.230 nan 0.000 0.465 124 V N 5.787 125.797 119.914 0.161 0.000 2.384 124 V HA 0.788 4.909 4.120 0.001 0.000 0.287 124 V C 0.493 176.806 176.094 0.365 0.000 1.020 124 V CA -0.079 62.391 62.300 0.284 0.000 0.850 124 V CB 1.355 33.352 31.823 0.290 0.000 0.987 124 V HN 1.127 nan 8.190 nan 0.000 0.436 125 A N 4.216 127.275 122.820 0.398 0.000 2.342 125 A HA 0.823 5.144 4.320 0.001 0.000 0.323 125 A C -0.526 177.233 177.584 0.292 0.000 1.125 125 A CA -0.585 51.651 52.037 0.331 0.000 0.785 125 A CB 1.338 20.535 19.000 0.328 0.000 1.221 125 A HN 0.835 nan 8.150 nan 0.000 0.463 126 E N 1.631 121.960 120.200 0.215 0.000 2.227 126 E HA 0.694 5.045 4.350 0.001 0.000 0.268 126 E C -1.677 174.972 176.600 0.081 0.000 0.907 126 E CA -0.547 55.950 56.400 0.163 0.000 0.786 126 E CB 2.057 31.862 29.700 0.176 0.000 1.191 126 E HN 0.466 nan 8.360 nan 0.000 0.411 127 V N 1.734 121.674 119.914 0.043 0.000 3.102 127 V HA 0.701 4.822 4.120 0.001 0.000 0.312 127 V C -0.583 175.491 176.094 -0.033 0.000 1.135 127 V CA -0.406 61.890 62.300 -0.006 0.000 1.022 127 V CB 1.958 33.774 31.823 -0.011 0.000 1.056 127 V HN 0.935 nan 8.190 nan 0.000 0.436 128 A N 1.637 124.442 122.820 -0.025 0.000 2.386 128 A HA 0.463 4.784 4.320 0.001 0.000 0.248 128 A C -0.191 177.391 177.584 -0.003 0.000 1.082 128 A CA 0.124 52.165 52.037 0.006 0.000 0.789 128 A CB -0.247 18.763 19.000 0.017 0.000 1.025 128 A HN 0.963 nan 8.150 nan 0.000 0.490 129 H N -0.381 118.731 119.070 0.071 0.000 2.757 129 H HA 0.152 4.708 4.556 0.001 0.000 0.370 129 H C 0.894 176.289 175.328 0.112 0.000 1.172 129 H CA 1.247 57.359 56.048 0.107 0.000 1.426 129 H CB 0.138 29.963 29.762 0.106 0.000 1.438 129 H HN 0.762 nan 8.280 nan 0.000 0.612 130 Y N 1.584 121.982 120.300 0.163 0.000 2.002 130 Y HA -0.334 4.217 4.550 0.002 0.000 0.268 130 Y C 2.380 178.328 175.900 0.079 0.000 1.177 130 Y CA 2.399 60.555 58.100 0.094 0.000 1.111 130 Y CB -0.852 37.659 38.460 0.085 0.000 0.952 130 Y HN 0.758 nan 8.280 nan 0.000 0.491 131 G N 0.432 109.298 108.800 0.111 0.000 2.480 131 G HA2 -0.219 3.741 3.960 0.001 0.000 0.216 131 G HA3 -0.219 3.741 3.960 0.001 0.000 0.216 131 G C 0.672 175.537 174.900 -0.059 0.000 1.200 131 G CA 0.939 46.034 45.100 -0.008 0.000 0.782 131 G HN 0.632 nan 8.290 nan 0.000 0.554 132 E N 0.319 120.529 120.200 0.016 0.000 2.405 132 E HA 0.372 4.722 4.350 0.001 0.000 0.253 132 E C -0.639 175.955 176.600 -0.010 0.000 1.257 132 E CA -0.134 56.274 56.400 0.013 0.000 0.960 132 E CB 0.287 30.017 29.700 0.050 0.000 1.077 132 E HN 0.191 nan 8.360 nan 0.000 0.512 133 T N -1.632 112.921 114.554 -0.002 0.000 2.812 133 T HA 0.613 4.963 4.350 0.001 0.000 0.282 133 T C -0.513 174.189 174.700 0.003 0.000 0.990 133 T CA -0.954 61.140 62.100 -0.010 0.000 0.960 133 T CB 1.584 70.443 68.868 -0.014 0.000 0.948 133 T HN 0.576 nan 8.240 nan 0.000 0.438 134 K N 1.398 121.797 120.400 -0.001 0.000 2.597 134 K HA 0.441 4.762 4.320 0.001 0.000 0.282 134 K C -1.420 175.171 176.600 -0.014 0.000 0.975 134 K CA -0.913 55.376 56.287 0.003 0.000 0.867 134 K CB 2.455 34.970 32.500 0.025 0.000 1.465 134 K HN 0.679 nan 8.250 nan 0.000 0.417 135 R N 2.984 123.471 120.500 -0.020 0.000 2.221 135 R HA 0.342 4.683 4.340 0.001 0.000 0.327 135 R C -2.296 173.973 176.300 -0.052 0.000 1.033 135 R CA -1.581 54.495 56.100 -0.039 0.000 0.887 135 R CB 0.758 31.030 30.300 -0.046 0.000 1.057 135 R HN 0.333 nan 8.270 nan 0.000 0.455 136 P HA -0.111 nan 4.420 nan 0.000 0.263 136 P C -1.166 176.077 177.300 -0.095 0.000 1.168 136 P CA 0.663 63.722 63.100 -0.069 0.000 0.759 136 P CB 0.475 32.115 31.700 -0.100 0.000 0.782 137 E N 2.098 122.256 120.200 -0.070 0.000 2.166 137 E HA 0.448 4.799 4.350 0.001 0.000 0.275 137 E C -0.789 175.686 176.600 -0.208 0.000 0.941 137 E CA -0.704 55.592 56.400 -0.173 0.000 0.784 137 E CB 0.980 30.624 29.700 -0.093 0.000 1.115 137 E HN 0.240 nan 8.360 nan 0.000 0.399 138 L N 3.034 124.025 121.223 -0.388 0.000 2.346 138 L HA 0.464 4.805 4.340 0.001 0.000 0.274 138 L C -1.168 175.409 176.870 -0.488 0.000 1.007 138 L CA -0.597 54.083 54.840 -0.266 0.000 0.818 138 L CB 0.782 42.728 42.059 -0.189 0.000 1.284 138 L HN 0.475 nan 8.230 nan 0.000 0.424 139 Y N 1.312 121.603 120.300 -0.014 0.000 2.391 139 Y HA 0.584 5.135 4.550 0.001 0.000 0.341 139 Y C -0.164 175.714 175.900 -0.037 0.000 0.965 139 Y CA -0.776 57.310 58.100 -0.024 0.000 1.067 139 Y CB 1.936 40.400 38.460 0.007 0.000 1.199 139 Y HN 0.425 nan 8.280 nan 0.000 0.450 140 R N 4.012 124.550 120.500 0.064 0.000 2.265 140 R HA 0.616 4.956 4.340 0.001 0.000 0.328 140 R C -1.824 174.473 176.300 -0.006 0.000 0.969 140 R CA -0.628 55.472 56.100 -0.001 0.000 0.832 140 R CB 0.441 30.712 30.300 -0.049 0.000 1.139 140 R HN 0.730 nan 8.270 nan 0.000 0.457 141 I N 3.704 124.258 120.570 -0.027 0.000 2.377 141 I HA 0.251 4.421 4.170 0.001 0.000 0.293 141 I C 0.691 176.755 176.117 -0.088 0.000 0.987 141 I CA -0.246 61.026 61.300 -0.047 0.000 1.185 141 I CB 2.003 39.996 38.000 -0.013 0.000 1.341 141 I HN 0.634 nan 8.210 nan 0.000 0.455 142 T N 1.300 115.765 114.554 -0.148 0.000 2.937 142 T HA 0.333 4.684 4.350 0.001 0.000 0.283 142 T C 1.151 175.705 174.700 -0.243 0.000 1.012 142 T CA -0.466 61.505 62.100 -0.216 0.000 0.997 142 T CB 0.550 69.192 68.868 -0.376 0.000 1.136 142 T HN 0.580 nan 8.240 nan 0.000 0.551 143 Y N 0.503 120.778 120.300 -0.041 0.000 2.348 143 Y HA -0.103 4.448 4.550 0.001 0.000 0.285 143 Y C 1.582 177.419 175.900 -0.105 0.000 1.173 143 Y CA 1.432 59.537 58.100 0.009 0.000 1.263 143 Y CB -1.083 37.428 38.460 0.086 0.000 0.974 143 Y HN 0.668 nan 8.280 nan 0.000 0.547 144 D N -1.298 118.730 120.400 -0.619 0.000 2.369 144 D HA 0.207 4.848 4.640 0.001 0.000 0.211 144 D C 1.822 177.879 176.300 -0.405 0.000 1.077 144 D CA 0.499 54.014 54.000 -0.808 0.000 0.842 144 D CB 0.155 40.251 40.800 -1.174 0.000 0.947 144 D HN 0.495 nan 8.370 nan 0.000 0.509 145 G N -0.082 108.560 108.800 -0.262 0.000 2.194 145 G HA2 -0.251 3.710 3.960 0.001 0.000 0.236 145 G HA3 -0.251 3.710 3.960 0.001 0.000 0.236 145 G C 0.264 175.072 174.900 -0.153 0.000 0.987 145 G CA 0.101 45.112 45.100 -0.149 0.000 0.635 145 G HN 0.365 nan 8.290 nan 0.000 0.520 146 S N 0.422 115.989 115.700 -0.221 0.000 2.537 146 S HA 0.477 4.948 4.470 0.001 0.000 0.286 146 S C 0.229 174.753 174.600 -0.126 0.000 1.299 146 S CA 0.459 58.554 58.200 -0.175 0.000 1.067 146 S CB 1.199 64.266 63.200 -0.222 0.000 0.864 146 S HN 0.884 nan 8.310 nan 0.000 0.494 147 I N 2.710 123.235 120.570 -0.074 0.000 2.410 147 I HA 0.691 4.861 4.170 0.001 0.000 0.286 147 I C -0.363 175.752 176.117 -0.003 0.000 1.009 147 I CA -0.674 60.611 61.300 -0.024 0.000 1.111 147 I CB 0.894 38.895 38.000 0.001 0.000 1.262 147 I HN 0.653 nan 8.210 nan 0.000 0.443 148 A N 5.810 128.628 122.820 -0.003 0.000 2.337 148 A HA 0.585 4.905 4.320 0.001 0.000 0.331 148 A C -0.973 176.602 177.584 -0.016 0.000 1.137 148 A CA -0.545 51.477 52.037 -0.025 0.000 0.807 148 A CB 1.009 19.968 19.000 -0.068 0.000 1.250 148 A HN 0.760 nan 8.150 nan 0.000 0.468 149 D N 2.062 122.408 120.400 -0.090 0.000 2.378 149 D HA 0.188 4.829 4.640 0.001 0.000 0.265 149 D C -0.689 175.440 176.300 -0.284 0.000 1.229 149 D CA -0.191 53.657 54.000 -0.254 0.000 0.914 149 D CB 0.414 41.033 40.800 -0.302 0.000 1.140 149 D HN 0.546 nan 8.370 nan 0.000 0.516 150 E N 1.831 121.857 120.200 -0.290 0.000 2.374 150 E HA 0.186 4.536 4.350 0.001 0.000 0.260 150 E C -1.699 174.691 176.600 -0.350 0.000 1.101 150 E CA -1.567 54.647 56.400 -0.311 0.000 0.907 150 E CB 1.329 30.814 29.700 -0.359 0.000 1.014 150 E HN 0.297 nan 8.360 nan 0.000 0.427 151 P HA 0.131 nan 4.420 nan 0.000 0.251 151 P C 0.287 177.270 177.300 -0.527 0.000 1.198 151 P CA 0.780 63.604 63.100 -0.461 0.000 0.847 151 P CB 0.512 31.885 31.700 -0.545 0.000 1.082 152 H N -1.313 117.620 119.070 -0.228 0.000 2.373 152 H HA 0.342 4.899 4.556 0.001 0.000 0.290 152 H C 0.384 175.576 175.328 -0.226 0.000 0.989 152 H CA 0.240 56.189 56.048 -0.165 0.000 1.250 152 H CB 0.250 29.948 29.762 -0.107 0.000 1.477 152 H HN 0.051 nan 8.280 nan 0.000 0.551 153 F N -1.373 118.430 119.950 -0.245 0.000 2.685 153 F HA 0.706 5.234 4.527 0.001 0.000 0.315 153 F C -1.658 174.043 175.800 -0.165 0.000 1.126 153 F CA -1.440 56.410 58.000 -0.251 0.000 0.950 153 F CB 1.314 40.099 39.000 -0.358 0.000 1.360 153 F HN -0.294 nan 8.300 nan 0.000 0.469 154 V N 1.839 121.774 119.914 0.036 0.000 2.760 154 V HA 0.703 4.824 4.120 0.001 0.000 0.309 154 V C -1.120 175.025 176.094 0.085 0.000 1.077 154 V CA -0.773 61.519 62.300 -0.013 0.000 0.910 154 V CB 2.023 33.815 31.823 -0.052 0.000 1.008 154 V HN 0.808 nan 8.190 nan 0.000 0.424 155 V N 5.420 125.378 119.914 0.074 0.000 2.656 155 V HA 0.666 4.786 4.120 0.001 0.000 0.307 155 V C -0.372 175.735 176.094 0.022 0.000 1.051 155 V CA -0.447 61.892 62.300 0.064 0.000 0.893 155 V CB 1.870 33.748 31.823 0.091 0.000 0.999 155 V HN 0.885 nan 8.190 nan 0.000 0.426 156 M N 2.549 122.153 119.600 0.006 0.000 2.501 156 M HA 0.791 5.272 4.480 0.001 0.000 0.293 156 M C 0.213 176.507 176.300 -0.011 0.000 1.192 156 M CA -0.214 55.078 55.300 -0.014 0.000 0.886 156 M CB 2.455 35.024 32.600 -0.053 0.000 1.710 156 M HN 1.012 nan 8.290 nan 0.000 0.457 157 G N 0.892 109.692 108.800 -0.001 0.000 2.755 157 G HA2 0.305 4.265 3.960 0.001 0.000 0.686 157 G HA3 0.305 4.265 3.960 0.001 0.000 0.686 157 G C 0.138 175.046 174.900 0.014 0.000 1.427 157 G CA -0.121 44.983 45.100 0.005 0.000 0.873 157 G HN 1.670 nan 8.290 nan 0.000 0.580 158 G N -0.496 108.315 108.800 0.019 0.000 2.574 158 G HA2 0.264 4.225 3.960 0.001 0.000 0.282 158 G HA3 0.264 4.225 3.960 0.001 0.000 0.282 158 G C 0.800 175.712 174.900 0.019 0.000 1.257 158 G CA 1.458 46.570 45.100 0.019 0.000 0.956 158 G HN 2.892 nan 8.290 nan 0.000 0.560 159 T N -2.295 112.269 114.554 0.017 0.000 2.762 159 T HA 0.557 4.908 4.350 0.001 0.000 0.303 159 T C 1.540 176.251 174.700 0.018 0.000 0.977 159 T CA 0.860 62.970 62.100 0.017 0.000 0.961 159 T CB 1.029 69.906 68.868 0.014 0.000 0.944 159 T HN 1.695 nan 8.240 nan 0.000 0.481 160 T N 0.990 115.558 114.554 0.023 0.000 2.896 160 T HA -0.026 4.324 4.350 0.001 0.000 0.263 160 T C 1.487 176.204 174.700 0.029 0.000 1.050 160 T CA 0.525 62.641 62.100 0.027 0.000 1.140 160 T CB -0.315 68.572 68.868 0.032 0.000 0.877 160 T HN 0.509 nan 8.240 nan 0.000 0.457 161 E N 2.526 122.742 120.200 0.026 0.000 2.049 161 E HA -0.025 4.326 4.350 0.001 0.000 0.198 161 E C -0.399 176.212 176.600 0.018 0.000 1.007 161 E CA 1.643 58.058 56.400 0.026 0.000 0.809 161 E CB -1.494 28.219 29.700 0.021 0.000 0.749 161 E HN 0.465 nan 8.360 nan 0.000 0.450 162 P HA -0.137 nan 4.420 nan 0.000 0.218 162 P C 0.990 178.285 177.300 -0.007 0.000 1.148 162 P CA 1.241 64.343 63.100 0.002 0.000 0.822 162 P CB 0.031 31.732 31.700 0.002 0.000 0.784 163 I N -1.439 119.129 120.570 -0.004 0.000 2.494 163 I HA -0.052 4.119 4.170 0.001 0.000 0.250 163 I C 2.331 178.426 176.117 -0.037 0.000 1.112 163 I CA 0.898 62.185 61.300 -0.021 0.000 1.438 163 I CB -0.863 37.132 38.000 -0.008 0.000 1.111 163 I HN -0.134 nan 8.210 nan 0.000 0.431 164 A N 1.591 124.421 122.820 0.017 0.000 1.902 164 A HA -0.201 4.120 4.320 0.001 0.000 0.217 164 A C 2.035 179.631 177.584 0.019 0.000 1.181 164 A CA 1.963 54.046 52.037 0.077 0.000 0.623 164 A CB -0.649 18.437 19.000 0.143 0.000 0.818 164 A HN 0.393 nan 8.150 nan 0.000 0.443 165 N N 0.621 119.327 118.700 0.009 0.000 2.106 165 N HA -0.073 4.668 4.740 0.001 0.000 0.188 165 N C 1.895 177.380 175.510 -0.042 0.000 1.029 165 N CA 1.630 54.680 53.050 -0.001 0.000 0.848 165 N CB -0.765 37.725 38.487 0.005 0.000 1.007 165 N HN 0.443 nan 8.380 nan 0.000 0.423 166 A N 1.341 124.127 122.820 -0.057 0.000 1.917 166 A HA -0.130 4.191 4.320 0.001 0.000 0.219 166 A C 2.340 179.848 177.584 -0.125 0.000 1.182 166 A CA 1.197 53.190 52.037 -0.074 0.000 0.633 166 A CB -0.822 18.139 19.000 -0.065 0.000 0.819 166 A HN 0.237 nan 8.150 nan 0.000 0.448 167 L N -1.341 119.742 121.223 -0.235 0.000 2.044 167 L HA -0.155 4.185 4.340 0.001 0.000 0.205 167 L C 2.568 179.234 176.870 -0.340 0.000 1.075 167 L CA 1.584 56.169 54.840 -0.424 0.000 0.747 167 L CB -0.502 40.974 42.059 -0.971 0.000 0.903 167 L HN 0.346 nan 8.230 nan 0.000 0.435 168 K N 0.277 120.536 120.400 -0.236 0.000 2.107 168 K HA -0.277 4.044 4.320 0.001 0.000 0.211 168 K C 1.968 178.575 176.600 0.012 0.000 1.049 168 K CA 2.401 58.685 56.287 -0.004 0.000 0.927 168 K CB -0.129 32.417 32.500 0.078 0.000 0.714 168 K HN 0.549 nan 8.250 nan 0.000 0.452 169 E N -0.264 119.924 120.200 -0.020 0.000 2.140 169 E HA -0.071 4.280 4.350 0.001 0.000 0.191 169 E C 1.490 178.079 176.600 -0.019 0.000 0.973 169 E CA 1.179 57.572 56.400 -0.012 0.000 0.829 169 E CB 0.036 29.727 29.700 -0.016 0.000 0.781 169 E HN 0.178 nan 8.360 nan 0.000 0.466 170 S N -0.357 115.324 115.700 -0.033 0.000 2.631 170 S HA -0.001 4.470 4.470 0.001 0.000 0.217 170 S C -0.006 174.589 174.600 -0.008 0.000 0.958 170 S CA -0.715 57.466 58.200 -0.032 0.000 0.920 170 S CB -0.478 62.696 63.200 -0.043 0.000 0.776 170 S HN 0.376 nan 8.310 nan 0.000 0.517 171 Y N 2.746 122.963 120.300 -0.139 0.000 2.425 171 Y HA 0.596 5.147 4.550 0.001 0.000 0.347 171 Y C -0.116 175.730 175.900 -0.089 0.000 0.976 171 Y CA -1.543 56.475 58.100 -0.136 0.000 1.190 171 Y CB 0.217 38.564 38.460 -0.189 0.000 1.136 171 Y HN 0.286 nan 8.280 nan 0.000 0.517 172 A N 6.384 128.836 122.820 -0.614 0.000 2.271 172 A HA 0.424 4.744 4.320 0.001 0.000 0.317 172 A C -0.382 176.736 177.584 -0.777 0.000 1.245 172 A CA -0.839 50.863 52.037 -0.559 0.000 0.857 172 A CB 0.106 18.944 19.000 -0.270 0.000 1.175 172 A HN 0.855 nan 8.150 nan 0.000 0.512 173 E N 2.415 122.208 120.200 -0.679 0.000 2.398 173 E HA 0.222 4.573 4.350 0.001 0.000 0.263 173 E C -0.272 176.240 176.600 -0.147 0.000 1.046 173 E CA 0.024 56.196 56.400 -0.381 0.000 0.908 173 E CB 0.022 29.664 29.700 -0.098 0.000 0.963 173 E HN 0.619 nan 8.360 nan 0.000 0.431 174 N N 0.124 118.814 118.700 -0.016 0.000 2.735 174 N HA -0.234 4.506 4.740 0.001 0.000 0.248 174 N C -0.938 174.579 175.510 0.011 0.000 1.083 174 N CA 0.935 54.003 53.050 0.031 0.000 0.703 174 N CB -1.679 36.815 38.487 0.013 0.000 1.005 174 N HN 0.705 nan 8.380 nan 0.000 0.550 175 A N -0.546 122.268 122.820 -0.009 0.000 2.366 175 A HA 0.602 4.923 4.320 0.001 0.000 0.249 175 A C 0.784 178.357 177.584 -0.017 0.000 1.084 175 A CA -0.119 51.894 52.037 -0.040 0.000 0.794 175 A CB 0.503 19.456 19.000 -0.078 0.000 1.034 175 A HN 0.253 nan 8.150 nan 0.000 0.491 176 S N 0.132 115.792 115.700 -0.067 0.000 2.572 176 S HA 0.120 4.591 4.470 0.001 0.000 0.279 176 S C 1.407 175.858 174.600 -0.250 0.000 1.341 176 S CA -0.245 57.888 58.200 -0.113 0.000 1.043 176 S CB 0.689 63.836 63.200 -0.088 0.000 0.887 176 S HN 0.823 nan 8.310 nan 0.000 0.516 177 L N 3.776 124.741 121.223 -0.430 0.000 2.046 177 L HA -0.087 4.253 4.340 0.001 0.000 0.208 177 L C 2.537 179.211 176.870 -0.327 0.000 1.077 177 L CA 2.427 56.860 54.840 -0.678 0.000 0.747 177 L CB -1.608 40.014 42.059 -0.729 0.000 0.896 177 L HN 0.877 nan 8.230 nan 0.000 0.432 178 T N -1.540 112.890 114.554 -0.206 0.000 2.788 178 T HA -0.177 4.174 4.350 0.001 0.000 0.268 178 T C 1.626 176.261 174.700 -0.108 0.000 1.044 178 T CA 1.724 63.749 62.100 -0.126 0.000 1.139 178 T CB -0.358 68.457 68.868 -0.088 0.000 0.867 178 T HN 0.476 nan 8.240 nan 0.000 0.454 179 D N 1.234 121.566 120.400 -0.114 0.000 2.078 179 D HA 0.031 4.672 4.640 0.001 0.000 0.193 179 D C 2.538 178.791 176.300 -0.079 0.000 0.990 179 D CA 1.586 55.534 54.000 -0.087 0.000 0.827 179 D CB -0.955 39.795 40.800 -0.083 0.000 0.975 179 D HN 0.537 nan 8.370 nan 0.000 0.451 180 A N 0.828 123.589 122.820 -0.098 0.000 1.948 180 A HA -0.188 4.133 4.320 0.001 0.000 0.220 180 A C 2.157 179.717 177.584 -0.041 0.000 1.177 180 A CA 1.286 53.296 52.037 -0.045 0.000 0.636 180 A CB -0.765 18.210 19.000 -0.042 0.000 0.815 180 A HN 0.256 nan 8.150 nan 0.000 0.449 181 L N -0.232 120.943 121.223 -0.079 0.000 2.046 181 L HA -0.133 4.208 4.340 0.001 0.000 0.208 181 L C 2.420 179.270 176.870 -0.034 0.000 1.077 181 L CA 1.951 56.760 54.840 -0.052 0.000 0.747 181 L CB -0.594 41.425 42.059 -0.066 0.000 0.896 181 L HN 0.371 nan 8.230 nan 0.000 0.432 182 R N -0.442 120.033 120.500 -0.040 0.000 2.062 182 R HA -0.087 4.254 4.340 0.001 0.000 0.231 182 R C 2.291 178.574 176.300 -0.028 0.000 1.136 182 R CA 1.885 57.966 56.100 -0.032 0.000 0.948 182 R CB -0.588 29.691 30.300 -0.035 0.000 0.845 182 R HN 0.384 nan 8.270 nan 0.000 0.430 183 I N 0.999 121.552 120.570 -0.028 0.000 2.185 183 I HA -0.344 3.826 4.170 0.001 0.000 0.246 183 I C 2.650 178.749 176.117 -0.030 0.000 1.088 183 I CA 1.574 62.859 61.300 -0.025 0.000 1.347 183 I CB -0.575 37.423 38.000 -0.003 0.000 1.041 183 I HN 0.238 nan 8.210 nan 0.000 0.415 184 A N 0.526 123.333 122.820 -0.021 0.000 1.855 184 A HA -0.112 4.209 4.320 0.001 0.000 0.215 184 A C 2.427 179.999 177.584 -0.019 0.000 1.191 184 A CA 1.607 53.630 52.037 -0.022 0.000 0.613 184 A CB -0.990 18.009 19.000 -0.002 0.000 0.829 184 A HN 0.215 nan 8.150 nan 0.000 0.442 185 V N 0.133 120.039 119.914 -0.013 0.000 2.469 185 V HA -0.258 3.863 4.120 0.001 0.000 0.251 185 V C 2.992 179.077 176.094 -0.015 0.000 1.064 185 V CA 1.847 64.142 62.300 -0.009 0.000 1.066 185 V CB -1.305 30.513 31.823 -0.008 0.000 0.667 185 V HN 0.630 nan 8.190 nan 0.000 0.461 186 A N 0.363 123.170 122.820 -0.022 0.000 1.835 186 A HA -0.149 4.172 4.320 0.001 0.000 0.215 186 A C 2.475 180.041 177.584 -0.030 0.000 1.199 186 A CA 2.178 54.200 52.037 -0.025 0.000 0.615 186 A CB -1.101 17.881 19.000 -0.030 0.000 0.838 186 A HN 0.590 nan 8.150 nan 0.000 0.444 187 A N -0.714 122.080 122.820 -0.043 0.000 2.032 187 A HA -0.094 4.226 4.320 0.001 0.000 0.221 187 A C 2.139 179.702 177.584 -0.035 0.000 1.165 187 A CA 1.585 53.590 52.037 -0.054 0.000 0.645 187 A CB -0.588 18.356 19.000 -0.094 0.000 0.807 187 A HN 0.503 nan 8.150 nan 0.000 0.453 188 L N -1.219 119.990 121.223 -0.023 0.000 2.217 188 L HA -0.135 4.205 4.340 0.001 0.000 0.211 188 L C 2.769 179.635 176.870 -0.007 0.000 1.107 188 L CA 0.767 55.601 54.840 -0.010 0.000 0.783 188 L CB -0.415 41.644 42.059 -0.001 0.000 0.919 188 L HN 0.435 nan 8.230 nan 0.000 0.442 189 R N 0.412 120.906 120.500 -0.010 0.000 2.096 189 R HA -0.125 4.216 4.340 0.001 0.000 0.240 189 R C 1.367 177.663 176.300 -0.006 0.000 1.139 189 R CA 0.926 57.022 56.100 -0.007 0.000 0.952 189 R CB -0.713 29.581 30.300 -0.009 0.000 0.854 189 R HN 0.306 nan 8.270 nan 0.000 0.436 206 A N 0.330 123.157 122.820 0.012 0.000 2.470 206 A HA 0.635 4.956 4.320 0.001 0.000 0.251 206 A C 1.409 179.003 177.584 0.016 0.000 1.245 206 A CA 0.906 52.951 52.037 0.014 0.000 0.932 206 A CB 0.148 19.154 19.000 0.011 0.000 1.037 206 A HN 0.591 nan 8.150 nan 0.000 0.522 207 S N 0.144 115.854 115.700 0.016 0.000 2.583 207 S HA 0.442 4.913 4.470 0.001 0.000 0.239 207 S C -0.046 174.568 174.600 0.025 0.000 0.966 207 S CA -0.051 58.160 58.200 0.018 0.000 0.973 207 S CB -0.318 62.891 63.200 0.014 0.000 0.794 207 S HN 0.442 nan 8.310 nan 0.000 0.463 208 L N 1.412 122.652 121.223 0.029 0.000 2.381 208 L HA 0.533 4.874 4.340 0.001 0.000 0.268 208 L C -0.314 176.585 176.870 0.049 0.000 0.997 208 L CA -0.453 54.409 54.840 0.037 0.000 0.818 208 L CB 2.375 44.453 42.059 0.032 0.000 1.310 208 L HN 0.088 nan 8.230 nan 0.000 0.416 209 E N 2.187 122.426 120.200 0.064 0.000 2.129 209 E HA 0.559 4.910 4.350 0.001 0.000 0.268 209 E C -1.661 174.997 176.600 0.096 0.000 0.900 209 E CA -0.502 55.948 56.400 0.083 0.000 0.755 209 E CB 1.948 31.708 29.700 0.100 0.000 1.117 209 E HN 0.277 nan 8.360 nan 0.000 0.410 210 V N 2.341 122.308 119.914 0.088 0.000 2.823 210 V HA 0.919 5.039 4.120 0.001 0.000 0.312 210 V C -0.502 175.639 176.094 0.079 0.000 1.072 210 V CA -0.545 61.811 62.300 0.093 0.000 0.937 210 V CB 1.691 33.548 31.823 0.058 0.000 1.013 210 V HN 0.828 nan 8.190 nan 0.000 0.430 211 A N 2.591 125.471 122.820 0.100 0.000 2.601 211 A HA 0.941 5.262 4.320 0.001 0.000 0.291 211 A C -1.169 176.461 177.584 0.077 0.000 1.075 211 A CA -0.121 51.903 52.037 -0.023 0.000 0.671 211 A CB 1.981 20.906 19.000 -0.124 0.000 1.277 211 A HN 1.869 nan 8.150 nan 0.000 0.417 212 V N -1.732 118.143 119.914 -0.064 0.000 3.130 212 V HA 0.901 5.022 4.120 0.001 0.000 0.310 212 V C -1.420 174.693 176.094 0.033 0.000 1.158 212 V CA -0.774 61.574 62.300 0.081 0.000 1.029 212 V CB 1.893 33.794 31.823 0.131 0.000 1.057 212 V HN 1.201 nan 8.190 nan 0.000 0.436 213 L N 2.872 124.166 121.223 0.118 0.000 2.556 213 L HA 0.545 4.886 4.340 0.001 0.000 0.243 213 L C -0.254 176.647 176.870 0.052 0.000 1.331 213 L CA 0.073 55.002 54.840 0.148 0.000 0.927 213 L CB 0.272 42.481 42.059 0.251 0.000 1.219 213 L HN 0.993 nan 8.230 nan 0.000 0.490 214 D N 1.350 121.788 120.400 0.062 0.000 2.458 214 D HA 0.114 4.755 4.640 0.001 0.000 0.243 214 D C 1.204 177.535 176.300 0.051 0.000 1.146 214 D CA 0.749 54.785 54.000 0.060 0.000 0.877 214 D CB 1.791 42.649 40.800 0.097 0.000 1.176 214 D HN 0.475 nan 8.370 nan 0.000 0.461 215 A N 4.645 127.473 122.820 0.014 0.000 1.930 215 A HA -0.209 4.112 4.320 0.001 0.000 0.217 215 A C 1.906 179.537 177.584 0.078 0.000 1.175 215 A CA 1.017 53.063 52.037 0.015 0.000 0.627 215 A CB -0.402 18.573 19.000 -0.042 0.000 0.815 215 A HN 0.659 nan 8.150 nan 0.000 0.443 216 N N 0.233 118.993 118.700 0.101 0.000 2.166 216 N HA -0.076 4.664 4.740 0.001 0.000 0.186 216 N C 0.512 176.213 175.510 0.319 0.000 1.019 216 N CA 0.575 53.738 53.050 0.188 0.000 0.856 216 N CB -0.359 38.213 38.487 0.142 0.000 0.993 216 N HN 0.294 nan 8.380 nan 0.000 0.426 217 R N 1.243 121.865 120.500 0.203 0.000 2.585 217 R HA -0.012 4.328 4.340 0.001 0.000 0.275 217 R C -1.420 174.992 176.300 0.186 0.000 1.018 217 R CA -0.854 55.337 56.100 0.152 0.000 1.072 217 R CB -0.409 29.956 30.300 0.109 0.000 0.953 217 R HN 0.181 nan 8.270 nan 0.000 0.419 218 P HA -0.084 nan 4.420 nan 0.000 0.216 218 P C 0.877 178.166 177.300 -0.018 0.000 1.153 218 P CA 1.329 64.295 63.100 -0.222 0.000 0.848 218 P CB 0.346 31.845 31.700 -0.335 0.000 0.787 219 R N -2.105 118.406 120.500 0.018 0.000 3.275 219 R HA 0.229 4.570 4.340 0.001 0.000 0.154 219 R C 0.439 176.771 176.300 0.054 0.000 0.843 219 R CA -0.150 55.978 56.100 0.047 0.000 1.027 219 R CB 0.675 30.983 30.300 0.015 0.000 1.423 219 R HN -0.141 nan 8.270 nan 0.000 0.530 220 R N 1.342 121.868 120.500 0.044 0.000 2.296 220 R HA 0.263 4.604 4.340 0.001 0.000 0.327 220 R C 0.365 176.730 176.300 0.109 0.000 1.137 220 R CA 0.153 56.292 56.100 0.065 0.000 1.020 220 R CB 1.547 31.879 30.300 0.053 0.000 1.110 220 R HN 0.339 nan 8.270 nan 0.000 0.499 221 A N 4.472 127.370 122.820 0.130 0.000 1.930 221 A HA -0.130 4.190 4.320 0.001 0.000 0.217 221 A C 0.751 178.444 177.584 0.182 0.000 1.175 221 A CA 0.542 52.665 52.037 0.143 0.000 0.627 221 A CB -0.167 18.910 19.000 0.129 0.000 0.815 221 A HN 0.629 nan 8.150 nan 0.000 0.443 222 F N 0.903 120.909 119.950 0.094 0.000 2.607 222 F HA 0.297 4.824 4.527 0.000 0.000 0.374 222 F C 0.846 176.705 175.800 0.099 0.000 1.104 222 F CA 0.660 58.727 58.000 0.112 0.000 1.296 222 F CB 0.308 39.364 39.000 0.095 0.000 1.085 222 F HN 0.185 nan 8.300 nan 0.000 0.584 223 R N 6.211 126.412 120.500 -0.498 0.000 2.515 223 R HA 0.325 4.666 4.340 0.001 0.000 0.278 223 R C -1.363 174.700 176.300 -0.394 0.000 1.107 223 R CA -0.831 55.113 56.100 -0.260 0.000 0.945 223 R CB 1.336 31.586 30.300 -0.083 0.000 1.219 223 R HN 0.772 nan 8.270 nan 0.000 0.434 224 R N 4.135 124.517 120.500 -0.196 0.000 2.368 224 R HA 0.422 4.763 4.340 0.001 0.000 0.302 224 R C -0.059 176.225 176.300 -0.027 0.000 1.002 224 R CA -0.540 55.501 56.100 -0.100 0.000 0.929 224 R CB 1.360 31.694 30.300 0.055 0.000 1.073 224 R HN 0.418 nan 8.270 nan 0.000 0.464 225 I N 2.635 123.196 120.570 -0.015 0.000 2.291 225 I HA 0.036 4.207 4.170 0.001 0.000 0.292 225 I C 1.142 177.271 176.117 0.019 0.000 1.064 225 I CA -0.010 61.291 61.300 0.003 0.000 1.269 225 I CB 1.522 39.523 38.000 0.001 0.000 1.418 225 I HN 0.713 nan 8.210 nan 0.000 0.485 226 T N 4.263 118.831 114.554 0.022 0.000 2.746 226 T HA -0.034 4.317 4.350 0.001 0.000 0.267 226 T C 1.413 176.127 174.700 0.024 0.000 1.039 226 T CA 1.611 63.728 62.100 0.028 0.000 1.142 226 T CB 0.057 68.942 68.868 0.028 0.000 0.866 226 T HN 0.989 nan 8.240 nan 0.000 0.444 227 G N -0.504 108.306 108.800 0.017 0.000 4.399 227 G HA2 -0.128 3.833 3.960 0.001 0.000 0.158 227 G HA3 -0.128 3.833 3.960 0.001 0.000 0.158 227 G C 1.307 176.212 174.900 0.009 0.000 1.911 227 G CA 0.789 45.897 45.100 0.014 0.000 0.926 227 G HN 0.290 nan 8.290 nan 0.000 0.292 228 S N 1.277 116.982 115.700 0.009 0.000 2.356 228 S HA 0.108 4.578 4.470 0.001 0.000 0.223 228 S C 2.628 177.230 174.600 0.004 0.000 1.032 228 S CA 2.329 60.533 58.200 0.006 0.000 1.005 228 S CB -0.482 62.723 63.200 0.007 0.000 0.867 228 S HN 1.442 nan 8.310 nan 0.000 0.449 229 A N 1.558 124.381 122.820 0.005 0.000 2.014 229 A HA 0.157 4.477 4.320 0.001 0.000 0.218 229 A C 2.241 179.825 177.584 -0.001 0.000 1.163 229 A CA 1.215 53.253 52.037 0.003 0.000 0.652 229 A CB -0.748 18.255 19.000 0.005 0.000 0.808 229 A HN 0.691 nan 8.150 nan 0.000 0.449 230 L N -1.072 120.153 121.223 0.002 0.000 2.083 230 L HA -0.204 4.136 4.340 0.001 0.000 0.209 230 L C 2.376 179.244 176.870 -0.003 0.000 1.083 230 L CA 1.641 56.482 54.840 0.001 0.000 0.752 230 L CB -0.421 41.643 42.059 0.007 0.000 0.899 230 L HN 0.348 nan 8.230 nan 0.000 0.433 231 Q N 0.324 120.124 119.800 -0.001 0.000 2.124 231 Q HA -0.196 4.145 4.340 0.001 0.000 0.202 231 Q C 2.342 178.337 176.000 -0.007 0.000 0.977 231 Q CA 1.735 57.536 55.803 -0.003 0.000 0.850 231 Q CB -0.319 28.418 28.738 -0.001 0.000 0.901 231 Q HN 0.748 nan 8.270 nan 0.000 0.429 232 A N 0.909 123.724 122.820 -0.008 0.000 1.902 232 A HA -0.150 4.170 4.320 0.001 0.000 0.217 232 A C 2.193 179.766 177.584 -0.018 0.000 1.181 232 A CA 1.004 53.034 52.037 -0.011 0.000 0.623 232 A CB -0.702 18.292 19.000 -0.010 0.000 0.818 232 A HN 0.307 nan 8.150 nan 0.000 0.443 233 L N -0.391 120.819 121.223 -0.021 0.000 2.083 233 L HA -0.077 4.264 4.340 0.001 0.000 0.209 233 L C 1.160 178.013 176.870 -0.029 0.000 1.083 233 L CA 0.217 55.037 54.840 -0.032 0.000 0.752 233 L CB -0.642 41.394 42.059 -0.038 0.000 0.899 233 L HN 0.371 nan 8.230 nan 0.000 0.433 234 L N 0.000 121.211 121.223 -0.020 0.000 2.949 234 L HA 0.000 4.341 4.340 0.001 0.000 0.249 234 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 234 L CB 0.000 42.053 42.059 -0.011 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502