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_U 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 0.000 176.617 176.600 0.029 0.000 1.382 10 E CA 0.000 56.417 56.400 0.028 0.000 0.976 10 E CB 0.000 29.712 29.700 0.019 0.000 0.812 11 Q N -0.241 119.571 119.800 0.019 0.000 2.391 11 Q HA 0.271 4.610 4.340 -0.001 0.000 0.211 11 Q C 1.836 177.843 176.000 0.011 0.000 0.908 11 Q CA 1.103 56.917 55.803 0.018 0.000 0.920 11 Q CB 0.453 29.198 28.738 0.011 0.000 1.056 11 Q HN 0.573 nan 8.270 nan 0.000 0.523 12 A N 0.275 123.097 122.820 0.003 0.000 2.076 12 A HA -0.173 4.147 4.320 -0.001 0.000 0.220 12 A C 1.950 179.520 177.584 -0.024 0.000 1.160 12 A CA 1.458 53.486 52.037 -0.016 0.000 0.653 12 A CB -0.174 18.815 19.000 -0.018 0.000 0.801 12 A HN 0.272 nan 8.150 nan 0.000 0.455 13 M N -2.225 117.389 119.600 0.023 0.000 2.567 13 M HA 0.220 4.699 4.480 -0.001 0.000 0.261 13 M C 1.905 178.290 176.300 0.142 0.000 1.180 13 M CA 0.713 56.059 55.300 0.076 0.000 1.143 13 M CB 0.322 33.003 32.600 0.134 0.000 1.319 13 M HN 0.310 nan 8.290 nan 0.000 0.490 14 R N -0.745 119.814 120.500 0.097 0.000 2.140 14 R HA 0.036 4.376 4.340 -0.001 0.000 0.213 14 R C 1.925 178.269 176.300 0.073 0.000 1.059 14 R CA 0.866 57.029 56.100 0.104 0.000 1.000 14 R CB -0.101 30.242 30.300 0.072 0.000 0.910 14 R HN 0.403 nan 8.270 nan 0.000 0.455 15 E N 1.241 121.463 120.200 0.036 0.000 2.038 15 E HA -0.217 4.133 4.350 -0.001 0.000 0.195 15 E C 1.909 178.508 176.600 -0.001 0.000 1.000 15 E CA 1.363 57.769 56.400 0.009 0.000 0.803 15 E CB 0.165 29.860 29.700 -0.008 0.000 0.750 15 E HN 0.226 nan 8.360 nan 0.000 0.448 16 R N 0.017 120.500 120.500 -0.027 0.000 2.083 16 R HA -0.118 4.221 4.340 -0.001 0.000 0.237 16 R C 2.671 179.005 176.300 0.056 0.000 1.137 16 R CA 1.415 57.469 56.100 -0.076 0.000 0.951 16 R CB -0.620 29.484 30.300 -0.327 0.000 0.851 16 R HN 0.047 nan 8.270 nan 0.000 0.434 17 S N 0.272 116.114 115.700 0.238 0.000 2.420 17 S HA -0.158 4.311 4.470 -0.001 0.000 0.237 17 S C 1.721 176.317 174.600 -0.006 0.000 1.023 17 S CA 1.236 59.605 58.200 0.282 0.000 0.991 17 S CB -0.080 63.346 63.200 0.378 0.000 0.792 17 S HN 0.238 nan 8.310 nan 0.000 0.488 18 E N 0.749 120.953 120.200 0.007 0.000 2.033 18 E HA -0.013 4.336 4.350 -0.001 0.000 0.189 18 E C 2.083 178.639 176.600 -0.073 0.000 0.979 18 E CA 0.656 57.038 56.400 -0.029 0.000 0.802 18 E CB -0.862 28.837 29.700 -0.001 0.000 0.763 18 E HN 0.449 nan 8.360 nan 0.000 0.449 19 L N 1.240 122.428 121.223 -0.059 0.000 2.010 19 L HA -0.271 4.069 4.340 -0.001 0.000 0.219 19 L C 2.193 179.003 176.870 -0.100 0.000 1.077 19 L CA 2.611 57.414 54.840 -0.061 0.000 0.773 19 L CB -0.813 41.217 42.059 -0.047 0.000 0.892 19 L HN 0.102 nan 8.230 nan 0.000 0.436 20 A N -0.713 122.004 122.820 -0.171 0.000 1.845 20 A HA -0.262 4.058 4.320 -0.001 0.000 0.215 20 A C 2.546 179.922 177.584 -0.347 0.000 1.195 20 A CA 1.929 53.795 52.037 -0.286 0.000 0.616 20 A CB -0.789 17.913 19.000 -0.498 0.000 0.832 20 A HN 0.505 nan 8.150 nan 0.000 0.443 21 R N -0.211 120.011 120.500 -0.463 0.000 2.159 21 R HA -0.140 4.200 4.340 -0.001 0.000 0.237 21 R C 2.067 178.317 176.300 -0.083 0.000 1.131 21 R CA 1.712 57.672 56.100 -0.234 0.000 0.982 21 R CB -0.184 30.049 30.300 -0.111 0.000 0.868 21 R HN 0.573 nan 8.270 nan 0.000 0.453 22 K N -1.098 119.255 120.400 -0.078 0.000 2.007 22 K HA -0.039 4.281 4.320 -0.001 0.000 0.206 22 K C 2.075 178.663 176.600 -0.021 0.000 1.047 22 K CA 1.251 57.517 56.287 -0.034 0.000 0.937 22 K CB -0.347 32.136 32.500 -0.028 0.000 0.718 22 K HN 0.269 nan 8.250 nan 0.000 0.438 23 G N 1.618 110.402 108.800 -0.028 0.000 2.475 23 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.220 23 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.220 23 G C 1.477 176.387 174.900 0.016 0.000 1.125 23 G CA 0.838 45.935 45.100 -0.005 0.000 0.755 23 G HN 0.163 nan 8.290 nan 0.000 0.565 24 I N 0.998 121.575 120.570 0.011 0.000 2.353 24 I HA -0.041 4.128 4.170 -0.001 0.000 0.248 24 I C 3.067 179.203 176.117 0.032 0.000 1.119 24 I CA 0.795 62.117 61.300 0.037 0.000 1.417 24 I CB -0.109 37.925 38.000 0.057 0.000 1.078 24 I HN 0.221 nan 8.210 nan 0.000 0.421 25 A N 0.720 123.553 122.820 0.022 0.000 2.209 25 A HA -0.044 4.276 4.320 -0.001 0.000 0.212 25 A C 2.089 179.685 177.584 0.020 0.000 1.158 25 A CA 0.783 52.833 52.037 0.022 0.000 0.742 25 A CB -0.425 18.586 19.000 0.018 0.000 0.790 25 A HN 0.362 nan 8.150 nan 0.000 0.472 26 R N -0.841 119.672 120.500 0.021 0.000 2.362 26 R HA 0.374 4.714 4.340 -0.001 0.000 0.227 26 R C 0.583 176.902 176.300 0.032 0.000 0.905 26 R CA 0.497 56.611 56.100 0.022 0.000 1.067 26 R CB 0.200 30.511 30.300 0.019 0.000 1.078 26 R HN 0.412 nan 8.270 nan 0.000 0.516 27 A N 1.486 124.329 122.820 0.039 0.000 2.269 27 A HA 0.416 4.736 4.320 -0.001 0.000 0.327 27 A C -0.176 177.432 177.584 0.040 0.000 1.112 27 A CA -0.705 51.363 52.037 0.052 0.000 0.865 27 A CB 0.740 19.785 19.000 0.075 0.000 1.227 27 A HN -0.091 nan 8.150 nan 0.000 0.498 28 K N 0.961 121.388 120.400 0.045 0.000 2.414 28 K HA 0.232 4.552 4.320 -0.001 0.000 0.272 28 K C 0.083 176.694 176.600 0.018 0.000 0.993 28 K CA 0.222 56.528 56.287 0.033 0.000 0.964 28 K CB 0.393 32.918 32.500 0.042 0.000 0.925 28 K HN 0.584 nan 8.250 nan 0.000 0.487 29 S N 0.559 116.267 115.700 0.015 0.000 2.632 29 S HA 0.456 4.926 4.470 -0.001 0.000 0.271 29 S C -0.072 174.531 174.600 0.006 0.000 1.260 29 S CA -0.864 57.341 58.200 0.008 0.000 1.010 29 S CB 1.186 64.393 63.200 0.011 0.000 0.965 29 S HN 0.309 nan 8.310 nan 0.000 0.534 30 V N 1.880 121.795 119.914 0.002 0.000 2.925 30 V HA 0.617 4.737 4.120 -0.001 0.000 0.311 30 V C -0.853 175.262 176.094 0.035 0.000 1.104 30 V CA -0.649 61.659 62.300 0.015 0.000 0.954 30 V CB 2.143 33.954 31.823 -0.020 0.000 1.022 30 V HN 0.641 nan 8.190 nan 0.000 0.427 31 V N 2.103 122.054 119.914 0.062 0.000 2.760 31 V HA 0.915 5.035 4.120 -0.001 0.000 0.309 31 V C -0.253 175.884 176.094 0.072 0.000 1.077 31 V CA -0.402 61.932 62.300 0.058 0.000 0.910 31 V CB 2.056 33.894 31.823 0.025 0.000 1.008 31 V HN 1.114 nan 8.190 nan 0.000 0.424 32 A N 5.743 128.583 122.820 0.034 0.000 2.359 32 A HA 0.983 5.303 4.320 -0.001 0.000 0.303 32 A C -1.053 176.489 177.584 -0.070 0.000 1.066 32 A CA -0.485 51.491 52.037 -0.102 0.000 0.730 32 A CB 1.356 20.286 19.000 -0.118 0.000 1.211 32 A HN 1.163 nan 8.150 nan 0.000 0.439 33 L N -0.320 120.851 121.223 -0.087 0.000 2.424 33 L HA 1.023 5.362 4.340 -0.001 0.000 0.258 33 L C -0.263 176.646 176.870 0.066 0.000 0.995 33 L CA -1.070 53.784 54.840 0.024 0.000 0.821 33 L CB 2.277 44.380 42.059 0.073 0.000 1.383 33 L HN 0.741 nan 8.230 nan 0.000 0.410 34 A N 1.633 124.540 122.820 0.144 0.000 2.258 34 A HA 0.682 5.002 4.320 -0.001 0.000 0.316 34 A C -0.760 176.976 177.584 0.253 0.000 1.279 34 A CA -0.492 51.625 52.037 0.134 0.000 0.876 34 A CB 0.072 19.100 19.000 0.047 0.000 1.170 34 A HN 0.787 nan 8.150 nan 0.000 0.520 35 Y N 0.363 120.705 120.300 0.070 0.000 2.565 35 Y HA 0.668 5.218 4.550 -0.001 0.000 0.325 35 Y C 1.299 177.218 175.900 0.031 0.000 1.221 35 Y CA -0.501 57.632 58.100 0.055 0.000 1.316 35 Y CB 0.801 39.277 38.460 0.026 0.000 1.404 35 Y HN 0.530 nan 8.280 nan 0.000 0.527 36 A N 0.883 123.720 122.820 0.028 0.000 1.902 36 A HA -0.047 4.272 4.320 -0.001 0.000 0.217 36 A C 2.100 179.515 177.584 -0.281 0.000 1.181 36 A CA 2.020 54.008 52.037 -0.080 0.000 0.623 36 A CB -1.822 17.191 19.000 0.020 0.000 0.818 36 A HN 1.111 nan 8.150 nan 0.000 0.443 37 G N -1.486 107.024 108.800 -0.483 0.000 2.422 37 G HA2 0.340 4.300 3.960 -0.001 0.000 0.218 37 G HA3 0.340 4.300 3.960 -0.001 0.000 0.218 37 G C 0.840 175.262 174.900 -0.797 0.000 1.146 37 G CA 1.233 46.014 45.100 -0.531 0.000 0.769 37 G HN 1.527 nan 8.290 nan 0.000 0.547 38 G N -1.974 105.924 108.800 -1.503 0.000 2.367 38 G HA2 0.335 4.295 3.960 -0.001 0.000 0.272 38 G HA3 0.335 4.295 3.960 -0.001 0.000 0.272 38 G C -1.457 173.110 174.900 -0.556 0.000 1.271 38 G CA -0.165 44.515 45.100 -0.699 0.000 0.893 38 G HN 0.509 nan 8.290 nan 0.000 0.485 39 V N 0.708 120.538 119.914 -0.140 0.000 2.583 39 V HA 0.590 4.709 4.120 -0.001 0.000 0.287 39 V C 0.043 176.155 176.094 0.031 0.000 1.051 39 V CA -0.329 61.932 62.300 -0.064 0.000 1.010 39 V CB 1.216 32.923 31.823 -0.194 0.000 0.988 39 V HN 0.829 nan 8.190 nan 0.000 0.478 40 L N 5.571 126.780 121.223 -0.024 0.000 2.341 40 L HA 0.671 5.011 4.340 -0.001 0.000 0.278 40 L C -1.098 175.616 176.870 -0.261 0.000 1.005 40 L CA 0.053 54.859 54.840 -0.057 0.000 0.818 40 L CB 1.265 43.309 42.059 -0.026 0.000 1.259 40 L HN 0.430 nan 8.230 nan 0.000 0.418 41 F N 4.752 124.738 119.950 0.060 0.000 2.444 41 F HA 0.692 5.218 4.527 -0.001 0.000 0.342 41 F C -0.251 175.565 175.800 0.026 0.000 1.121 41 F CA -0.668 57.364 58.000 0.053 0.000 0.997 41 F CB 2.018 41.070 39.000 0.086 0.000 1.130 41 F HN 0.141 nan 8.300 nan 0.000 0.454 42 V N 2.933 122.957 119.914 0.184 0.000 2.569 42 V HA 0.845 4.965 4.120 -0.001 0.000 0.301 42 V C -0.624 175.526 176.094 0.094 0.000 1.044 42 V CA -0.826 61.539 62.300 0.109 0.000 0.874 42 V CB 1.492 33.343 31.823 0.047 0.000 1.002 42 V HN 0.897 nan 8.190 nan 0.000 0.424 43 A N 3.671 126.541 122.820 0.083 0.000 2.435 43 A HA 0.837 5.156 4.320 -0.001 0.000 0.304 43 A C -0.344 177.268 177.584 0.046 0.000 1.064 43 A CA -0.763 51.309 52.037 0.057 0.000 0.727 43 A CB 1.306 20.337 19.000 0.052 0.000 1.284 43 A HN 0.979 nan 8.150 nan 0.000 0.415 44 E N 1.527 121.748 120.200 0.034 0.000 2.290 44 E HA 0.413 4.763 4.350 -0.001 0.000 0.277 44 E C -0.714 175.910 176.600 0.039 0.000 1.035 44 E CA -0.487 55.932 56.400 0.031 0.000 0.873 44 E CB 0.705 30.419 29.700 0.023 0.000 1.029 44 E HN 0.389 nan 8.360 nan 0.000 0.419 45 N N 4.388 123.112 118.700 0.039 0.000 2.599 45 N HA 0.208 4.948 4.740 -0.001 0.000 0.283 45 N C -2.481 173.047 175.510 0.030 0.000 1.160 45 N CA -2.001 51.075 53.050 0.044 0.000 0.869 45 N CB 1.879 40.404 38.487 0.063 0.000 1.448 45 N HN 0.203 nan 8.380 nan 0.000 0.535 46 P HA -0.035 nan 4.420 nan 0.000 0.214 46 P C 0.311 177.612 177.300 0.003 0.000 1.162 46 P CA 0.659 63.765 63.100 0.009 0.000 0.874 46 P CB 0.132 31.835 31.700 0.004 0.000 0.784 47 S N 0.080 115.775 115.700 -0.008 0.000 2.558 47 S HA -0.049 4.421 4.470 -0.001 0.000 0.287 47 S C 1.276 175.871 174.600 -0.007 0.000 1.321 47 S CA -0.184 58.001 58.200 -0.024 0.000 1.048 47 S CB 0.186 63.348 63.200 -0.064 0.000 0.844 47 S HN 0.160 nan 8.310 nan 0.000 0.512 48 R N 1.494 121.988 120.500 -0.009 0.000 2.362 48 R HA 0.218 4.558 4.340 -0.001 0.000 0.227 48 R C 1.265 177.570 176.300 0.008 0.000 0.905 48 R CA 0.651 56.755 56.100 0.006 0.000 1.067 48 R CB -0.137 30.167 30.300 0.006 0.000 1.078 48 R HN 0.592 nan 8.270 nan 0.000 0.516 49 S N -0.000 115.691 115.700 -0.014 0.000 2.593 49 S HA 0.286 4.756 4.470 -0.001 0.000 0.235 49 S C 0.505 175.088 174.600 -0.029 0.000 1.059 49 S CA -0.642 57.550 58.200 -0.014 0.000 0.953 49 S CB 0.210 63.393 63.200 -0.029 0.000 0.897 49 S HN 0.120 nan 8.310 nan 0.000 0.507 50 L N 2.606 123.774 121.223 -0.092 0.000 2.272 50 L HA 0.538 4.877 4.340 -0.001 0.000 0.289 50 L C -0.426 176.471 176.870 0.045 0.000 1.032 50 L CA -0.391 54.334 54.840 -0.192 0.000 0.810 50 L CB 1.392 43.110 42.059 -0.568 0.000 1.205 50 L HN 0.245 nan 8.230 nan 0.000 0.422 51 Q N 2.848 122.817 119.800 0.282 0.000 2.337 51 Q HA 0.359 4.698 4.340 -0.001 0.000 0.266 51 Q C -0.351 175.967 176.000 0.530 0.000 1.023 51 Q CA -0.712 55.292 55.803 0.335 0.000 0.829 51 Q CB 2.846 31.737 28.738 0.255 0.000 1.306 51 Q HN 0.499 nan 8.270 nan 0.000 0.449 52 K N 0.993 121.610 120.400 0.362 0.000 2.355 52 K HA 0.323 4.642 4.320 -0.001 0.000 0.198 52 K C 0.124 176.784 176.600 0.100 0.000 1.039 52 K CA 0.381 56.808 56.287 0.233 0.000 1.075 52 K CB 0.807 33.331 32.500 0.039 0.000 0.870 52 K HN 0.472 nan 8.250 nan 0.000 0.540 53 I N 0.067 120.732 120.570 0.159 0.000 2.509 53 I HA 0.270 4.440 4.170 -0.001 0.000 0.293 53 I C -0.488 175.733 176.117 0.173 0.000 1.020 53 I CA -0.760 60.588 61.300 0.080 0.000 1.088 53 I CB 2.133 40.164 38.000 0.051 0.000 1.267 53 I HN -0.150 nan 8.210 nan 0.000 0.430 54 S N 3.542 119.281 115.700 0.066 0.000 2.611 54 S HA 0.277 4.746 4.470 -0.001 0.000 0.268 54 S C -1.629 172.540 174.600 -0.719 0.000 1.156 54 S CA -0.701 57.324 58.200 -0.291 0.000 0.817 54 S CB 1.942 65.066 63.200 -0.126 0.000 1.122 54 S HN 0.701 nan 8.310 nan 0.000 0.466 55 E N 1.915 121.462 120.200 -1.088 0.000 2.174 55 E HA 0.410 4.759 4.350 -0.001 0.000 0.282 55 E C 0.106 176.549 176.600 -0.262 0.000 0.992 55 E CA -0.445 55.496 56.400 -0.766 0.000 0.803 55 E CB 0.743 29.977 29.700 -0.777 0.000 1.090 55 E HN 0.652 nan 8.360 nan 0.000 0.396 56 L N 4.057 125.254 121.223 -0.044 0.000 2.357 56 L HA 0.213 4.553 4.340 -0.001 0.000 0.211 56 L C 0.199 177.201 176.870 0.220 0.000 1.075 56 L CA 0.277 55.153 54.840 0.060 0.000 0.830 56 L CB 0.242 42.384 42.059 0.138 0.000 0.996 56 L HN 0.591 nan 8.230 nan 0.000 0.467 57 Y N -1.093 119.223 120.300 0.026 0.000 2.900 57 Y HA 0.134 4.683 4.550 -0.001 0.000 0.318 57 Y C 0.400 176.339 175.900 0.066 0.000 1.457 57 Y CA -1.200 56.928 58.100 0.047 0.000 1.082 57 Y CB 0.611 39.112 38.460 0.068 0.000 1.419 57 Y HN -0.174 nan 8.280 nan 0.000 0.459 58 D N 0.063 120.339 120.400 -0.207 0.000 2.104 58 D HA -0.108 4.532 4.640 -0.001 0.000 0.194 58 D C 1.161 177.489 176.300 0.046 0.000 0.994 58 D CA 1.578 55.518 54.000 -0.099 0.000 0.830 58 D CB 0.228 40.949 40.800 -0.132 0.000 0.959 58 D HN 0.272 nan 8.370 nan 0.000 0.452 59 R N 0.026 120.574 120.500 0.080 0.000 2.476 59 R HA 0.205 4.544 4.340 -0.001 0.000 0.276 59 R C 0.180 176.568 176.300 0.145 0.000 0.941 59 R CA -0.146 55.981 56.100 0.045 0.000 1.088 59 R CB 0.640 30.834 30.300 -0.176 0.000 1.216 59 R HN 0.130 nan 8.270 nan 0.000 0.533 60 V N -0.732 119.313 119.914 0.218 0.000 2.540 60 V HA 0.913 5.033 4.120 -0.001 0.000 0.302 60 V C -0.258 176.014 176.094 0.296 0.000 1.035 60 V CA -0.600 61.857 62.300 0.261 0.000 0.873 60 V CB 1.717 33.683 31.823 0.239 0.000 0.992 60 V HN 0.211 nan 8.190 nan 0.000 0.428 61 G N 4.414 113.444 108.800 0.384 0.000 2.667 61 G HA2 0.798 4.757 3.960 -0.001 0.000 0.310 61 G HA3 0.798 4.757 3.960 -0.001 0.000 0.310 61 G C -1.581 173.514 174.900 0.325 0.000 1.259 61 G CA -0.739 44.573 45.100 0.353 0.000 1.019 61 G HN 1.306 nan 8.290 nan 0.000 0.496 62 F N -0.081 119.786 119.950 -0.138 0.000 2.588 62 F HA 0.737 5.263 4.527 -0.001 0.000 0.314 62 F C -0.661 174.948 175.800 -0.318 0.000 1.134 62 F CA -1.026 56.903 58.000 -0.119 0.000 0.961 62 F CB 1.646 40.627 39.000 -0.032 0.000 1.239 62 F HN 0.819 nan 8.300 nan 0.000 0.448 63 A N 4.024 126.379 122.820 -0.775 0.000 2.449 63 A HA 1.014 5.333 4.320 -0.001 0.000 0.302 63 A C -1.693 175.347 177.584 -0.906 0.000 1.048 63 A CA -0.164 51.460 52.037 -0.688 0.000 0.708 63 A CB 1.412 20.250 19.000 -0.271 0.000 1.274 63 A HN 1.824 nan 8.150 nan 0.000 0.410 64 A N 0.332 122.647 122.820 -0.841 0.000 2.556 64 A HA 0.984 5.303 4.320 -0.001 0.000 0.294 64 A C -0.384 176.729 177.584 -0.785 0.000 1.091 64 A CA -0.031 51.495 52.037 -0.851 0.000 0.704 64 A CB 1.474 19.878 19.000 -0.993 0.000 1.300 64 A HN 2.517 nan 8.150 nan 0.000 0.406 65 A N -0.261 122.247 122.820 -0.520 0.000 2.413 65 A HA 1.018 5.338 4.320 -0.001 0.000 0.307 65 A C 0.364 177.879 177.584 -0.115 0.000 1.087 65 A CA 0.194 52.044 52.037 -0.311 0.000 0.750 65 A CB 1.288 20.205 19.000 -0.138 0.000 1.296 65 A HN 2.868 nan 8.150 nan 0.000 0.423 66 G N 0.417 109.263 108.800 0.076 0.000 2.255 66 G HA2 0.088 4.048 3.960 -0.001 0.000 0.216 66 G HA3 0.088 4.048 3.960 -0.001 0.000 0.216 66 G C -0.593 174.520 174.900 0.355 0.000 1.307 66 G CA -0.318 44.903 45.100 0.201 0.000 1.162 66 G HN 0.821 nan 8.290 nan 0.000 0.494 67 K N 0.583 121.142 120.400 0.265 0.000 2.349 67 K HA 0.413 4.732 4.320 -0.001 0.000 0.289 67 K C 1.181 177.826 176.600 0.075 0.000 1.064 67 K CA -0.365 56.015 56.287 0.154 0.000 0.947 67 K CB 0.265 32.776 32.500 0.018 0.000 1.007 67 K HN 0.401 nan 8.250 nan 0.000 0.478 68 F N 5.599 125.451 119.950 -0.163 0.000 2.011 68 F HA -0.379 4.148 4.527 -0.001 0.000 0.296 68 F C 2.130 177.532 175.800 -0.663 0.000 1.144 68 F CA 2.523 60.105 58.000 -0.695 0.000 1.185 68 F CB -0.302 38.479 39.000 -0.364 0.000 0.961 68 F HN 0.777 nan 8.300 nan 0.000 0.485 69 N N 0.487 119.042 118.700 -0.243 0.000 2.242 69 N HA -0.278 4.462 4.740 -0.001 0.000 0.191 69 N C 1.408 176.672 175.510 -0.410 0.000 1.005 69 N CA 2.249 55.119 53.050 -0.300 0.000 0.877 69 N CB -0.929 37.494 38.487 -0.108 0.000 0.983 69 N HN 0.606 nan 8.380 nan 0.000 0.439 70 E N 0.013 119.952 120.200 -0.435 0.000 2.042 70 E HA -0.048 4.301 4.350 -0.001 0.000 0.189 70 E C 1.920 178.433 176.600 -0.144 0.000 0.974 70 E CA 1.043 57.164 56.400 -0.465 0.000 0.806 70 E CB -0.342 28.888 29.700 -0.783 0.000 0.769 70 E HN 0.551 nan 8.360 nan 0.000 0.451 71 F N 1.642 121.533 119.950 -0.100 0.000 2.293 71 F HA -0.014 4.513 4.527 -0.001 0.000 0.300 71 F C 1.626 177.396 175.800 -0.050 0.000 1.086 71 F CA 1.172 59.182 58.000 0.016 0.000 1.375 71 F CB -0.608 38.418 39.000 0.045 0.000 1.045 71 F HN -0.101 nan 8.300 nan 0.000 0.516 72 D N 0.842 120.786 120.400 -0.761 0.000 2.078 72 D HA -0.253 4.386 4.640 -0.001 0.000 0.193 72 D C 2.061 178.198 176.300 -0.271 0.000 0.990 72 D CA 1.861 55.489 54.000 -0.619 0.000 0.827 72 D CB -0.424 39.649 40.800 -1.211 0.000 0.975 72 D HN 0.269 nan 8.370 nan 0.000 0.451 73 N N -0.501 118.059 118.700 -0.233 0.000 2.111 73 N HA -0.215 4.524 4.740 -0.001 0.000 0.197 73 N C 1.801 177.340 175.510 0.048 0.000 1.011 73 N CA 1.568 54.588 53.050 -0.050 0.000 0.880 73 N CB -0.343 38.160 38.487 0.026 0.000 1.031 73 N HN 0.292 nan 8.380 nan 0.000 0.444 74 L N -0.333 120.972 121.223 0.137 0.000 2.056 74 L HA -0.086 4.254 4.340 -0.001 0.000 0.207 74 L C 2.673 179.643 176.870 0.166 0.000 1.078 74 L CA 0.975 55.959 54.840 0.239 0.000 0.749 74 L CB -0.472 41.772 42.059 0.307 0.000 0.901 74 L HN 0.281 nan 8.230 nan 0.000 0.433 75 R N 0.492 120.937 120.500 -0.092 0.000 2.091 75 R HA -0.190 4.150 4.340 -0.001 0.000 0.238 75 R C 2.469 178.625 176.300 -0.239 0.000 1.136 75 R CA 1.588 57.376 56.100 -0.520 0.000 0.959 75 R CB -0.067 29.846 30.300 -0.644 0.000 0.856 75 R HN 0.306 nan 8.270 nan 0.000 0.437 76 R N -0.846 119.578 120.500 -0.127 0.000 2.066 76 R HA -0.061 4.279 4.340 -0.001 0.000 0.232 76 R C 2.422 178.704 176.300 -0.030 0.000 1.131 76 R CA 1.300 57.355 56.100 -0.075 0.000 0.955 76 R CB -0.560 29.706 30.300 -0.056 0.000 0.851 76 R HN 0.384 nan 8.270 nan 0.000 0.432 77 G N 0.418 109.220 108.800 0.004 0.000 2.442 77 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.219 77 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.219 77 G C 1.498 176.396 174.900 -0.004 0.000 1.141 77 G CA 0.916 46.026 45.100 0.017 0.000 0.763 77 G HN 0.457 nan 8.290 nan 0.000 0.554 78 G N 1.136 109.923 108.800 -0.022 0.000 2.459 78 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.217 78 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.217 78 G C 1.776 176.681 174.900 0.008 0.000 1.183 78 G CA 0.882 45.920 45.100 -0.102 0.000 0.776 78 G HN 0.431 nan 8.290 nan 0.000 0.552 79 I N -0.035 120.530 120.570 -0.009 0.000 2.163 79 I HA -0.224 3.946 4.170 -0.001 0.000 0.243 79 I C 3.075 179.216 176.117 0.039 0.000 1.085 79 I CA 1.127 62.438 61.300 0.018 0.000 1.347 79 I CB -0.265 37.720 38.000 -0.025 0.000 1.044 79 I HN 0.145 nan 8.210 nan 0.000 0.408 80 Q N 0.232 120.049 119.800 0.028 0.000 2.029 80 Q HA -0.283 4.056 4.340 -0.001 0.000 0.209 80 Q C 2.216 178.242 176.000 0.045 0.000 0.999 80 Q CA 2.318 58.138 55.803 0.030 0.000 0.857 80 Q CB -0.664 28.092 28.738 0.031 0.000 0.926 80 Q HN 0.514 nan 8.270 nan 0.000 0.415 81 F N 0.608 120.506 119.950 -0.087 0.000 2.075 81 F HA -0.194 4.332 4.527 -0.001 0.000 0.297 81 F C 2.182 177.912 175.800 -0.116 0.000 1.113 81 F CA 1.658 59.595 58.000 -0.104 0.000 1.218 81 F CB -0.475 38.429 39.000 -0.159 0.000 0.984 81 F HN 0.080 nan 8.300 nan 0.000 0.472 82 A N 0.297 123.109 122.820 -0.013 0.000 1.859 82 A HA -0.268 4.052 4.320 -0.001 0.000 0.217 82 A C 2.085 179.496 177.584 -0.289 0.000 1.198 82 A CA 2.212 54.090 52.037 -0.266 0.000 0.629 82 A CB -1.319 17.567 19.000 -0.191 0.000 0.830 82 A HN 0.499 nan 8.150 nan 0.000 0.446 83 D N -0.995 119.395 120.400 -0.017 0.000 2.149 83 D HA -0.105 4.535 4.640 -0.001 0.000 0.198 83 D C 2.035 178.349 176.300 0.023 0.000 0.990 83 D CA 1.821 55.892 54.000 0.118 0.000 0.839 83 D CB -0.459 40.400 40.800 0.100 0.000 0.948 83 D HN 0.424 nan 8.370 nan 0.000 0.460 84 T N 0.927 115.429 114.554 -0.087 0.000 2.746 84 T HA -0.104 4.246 4.350 -0.001 0.000 0.267 84 T C 1.945 176.594 174.700 -0.086 0.000 1.039 84 T CA 0.737 62.785 62.100 -0.087 0.000 1.142 84 T CB 0.179 68.956 68.868 -0.152 0.000 0.866 84 T HN 0.068 nan 8.240 nan 0.000 0.444 85 R N 0.725 121.063 120.500 -0.270 0.000 2.073 85 R HA 0.001 4.341 4.340 -0.001 0.000 0.234 85 R C 2.831 179.152 176.300 0.036 0.000 1.134 85 R CA 1.520 57.525 56.100 -0.157 0.000 0.952 85 R CB -1.383 28.651 30.300 -0.442 0.000 0.850 85 R HN 0.482 nan 8.270 nan 0.000 0.433 86 G N -0.052 108.734 108.800 -0.022 0.000 2.475 86 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.220 86 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.220 86 G C 1.396 176.405 174.900 0.182 0.000 1.125 86 G CA 0.776 45.963 45.100 0.145 0.000 0.755 86 G HN 0.359 nan 8.290 nan 0.000 0.565 87 Y N 1.506 121.824 120.300 0.029 0.000 2.286 87 Y HA 0.280 4.830 4.550 -0.000 0.000 0.293 87 Y C 2.772 178.636 175.900 -0.061 0.000 1.124 87 Y CA 0.924 59.022 58.100 -0.004 0.000 1.178 87 Y CB -0.129 38.319 38.460 -0.020 0.000 1.010 87 Y HN 0.214 nan 8.280 nan 0.000 0.536 88 A N -1.832 120.961 122.820 -0.045 0.000 2.169 88 A HA 0.097 4.417 4.320 -0.001 0.000 0.212 88 A C 0.547 177.734 177.584 -0.662 0.000 1.153 88 A CA 0.798 52.636 52.037 -0.332 0.000 0.756 88 A CB -0.430 18.392 19.000 -0.296 0.000 0.813 88 A HN 0.542 nan 8.150 nan 0.000 0.471 89 Y N -0.328 119.916 120.300 -0.093 0.000 2.560 89 Y HA 0.379 4.928 4.550 -0.001 0.000 0.101 89 Y C -0.250 175.612 175.900 -0.063 0.000 0.908 89 Y CA -0.263 57.791 58.100 -0.077 0.000 1.810 89 Y CB 0.079 38.500 38.460 -0.066 0.000 1.135 89 Y HN 0.291 nan 8.280 nan 0.000 0.244 90 D N -1.335 119.169 120.400 0.172 0.000 2.531 90 D HA 0.376 5.015 4.640 -0.001 0.000 0.244 90 D C 0.055 176.436 176.300 0.134 0.000 1.090 90 D CA -0.826 53.232 54.000 0.097 0.000 0.989 90 D CB 1.193 42.033 40.800 0.068 0.000 1.433 90 D HN 0.075 nan 8.370 nan 0.000 0.492 91 R N -0.619 119.973 120.500 0.154 0.000 2.237 91 R HA 0.065 4.404 4.340 -0.001 0.000 0.219 91 R C 1.221 177.698 176.300 0.295 0.000 1.080 91 R CA 0.630 56.896 56.100 0.278 0.000 0.995 91 R CB 0.016 30.456 30.300 0.233 0.000 0.875 91 R HN 0.347 nan 8.270 nan 0.000 0.462 92 R N 0.029 120.625 120.500 0.160 0.000 2.310 92 R HA -0.032 4.308 4.340 -0.001 0.000 0.202 92 R C 0.913 177.270 176.300 0.096 0.000 0.933 92 R CA 0.424 56.599 56.100 0.125 0.000 1.054 92 R CB 0.110 30.375 30.300 -0.058 0.000 0.985 92 R HN 0.183 nan 8.270 nan 0.000 0.489 93 D N 0.038 120.475 120.400 0.063 0.000 2.277 93 D HA -0.061 4.578 4.640 -0.001 0.000 0.208 93 D C 0.008 176.284 176.300 -0.039 0.000 0.962 93 D CA 0.409 54.398 54.000 -0.019 0.000 0.865 93 D CB 0.455 41.211 40.800 -0.074 0.000 0.939 93 D HN -0.167 nan 8.370 nan 0.000 0.510 94 V N 1.600 121.492 119.914 -0.036 0.000 2.455 94 V HA 0.331 4.451 4.120 -0.001 0.000 0.273 94 V C 0.478 176.595 176.094 0.039 0.000 1.045 94 V CA 0.195 62.422 62.300 -0.121 0.000 0.976 94 V CB 0.627 32.115 31.823 -0.558 0.000 0.993 94 V HN 0.343 nan 8.190 nan 0.000 0.475 95 T N 1.257 115.825 114.554 0.024 0.000 2.906 95 T HA 0.574 4.923 4.350 -0.001 0.000 0.295 95 T C 1.174 175.891 174.700 0.029 0.000 1.061 95 T CA -0.035 62.102 62.100 0.063 0.000 1.000 95 T CB 1.824 70.722 68.868 0.050 0.000 1.103 95 T HN 0.589 nan 8.240 nan 0.000 0.486 96 G N 1.083 109.923 108.800 0.068 0.000 2.491 96 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.218 96 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.218 96 G C 1.524 176.253 174.900 -0.286 0.000 1.180 96 G CA 0.690 45.807 45.100 0.029 0.000 0.774 96 G HN 0.763 nan 8.290 nan 0.000 0.562 97 R N 0.502 120.834 120.500 -0.281 0.000 2.133 97 R HA -0.201 4.139 4.340 -0.001 0.000 0.245 97 R C 2.577 178.687 176.300 -0.316 0.000 1.137 97 R CA 2.464 58.315 56.100 -0.416 0.000 0.947 97 R CB -0.825 29.424 30.300 -0.085 0.000 0.865 97 R HN 0.627 nan 8.270 nan 0.000 0.437 98 Q N -0.070 119.630 119.800 -0.167 0.000 2.016 98 Q HA -0.107 4.233 4.340 -0.001 0.000 0.200 98 Q C 2.489 178.380 176.000 -0.182 0.000 0.978 98 Q CA 1.464 57.194 55.803 -0.121 0.000 0.833 98 Q CB -0.097 28.624 28.738 -0.027 0.000 0.895 98 Q HN 0.375 nan 8.270 nan 0.000 0.427 99 L N 0.366 121.494 121.223 -0.158 0.000 2.012 99 L HA -0.245 4.094 4.340 -0.001 0.000 0.210 99 L C 2.615 179.344 176.870 -0.235 0.000 1.073 99 L CA 1.222 55.920 54.840 -0.237 0.000 0.748 99 L CB -0.699 41.316 42.059 -0.073 0.000 0.891 99 L HN 0.345 nan 8.230 nan 0.000 0.431 100 A N 0.218 122.942 122.820 -0.160 0.000 1.873 100 A HA -0.326 3.993 4.320 -0.001 0.000 0.218 100 A C 2.101 179.619 177.584 -0.110 0.000 1.193 100 A CA 2.345 54.327 52.037 -0.091 0.000 0.629 100 A CB -0.918 17.864 19.000 -0.363 0.000 0.826 100 A HN 0.515 nan 8.150 nan 0.000 0.447 101 N N 0.171 118.752 118.700 -0.199 0.000 2.091 101 N HA -0.156 4.583 4.740 -0.001 0.000 0.193 101 N C 1.586 176.979 175.510 -0.194 0.000 1.021 101 N CA 1.985 54.935 53.050 -0.166 0.000 0.862 101 N CB -0.505 37.884 38.487 -0.165 0.000 1.018 101 N HN 0.232 nan 8.380 nan 0.000 0.429 102 V N 0.040 119.758 119.914 -0.327 0.000 2.379 102 V HA -0.186 3.933 4.120 -0.001 0.000 0.245 102 V C 1.839 177.742 176.094 -0.318 0.000 1.044 102 V CA 1.310 63.328 62.300 -0.469 0.000 1.036 102 V CB -0.793 30.461 31.823 -0.947 0.000 0.664 102 V HN 0.229 nan 8.190 nan 0.000 0.453 103 Y N 0.878 121.064 120.300 -0.189 0.000 2.181 103 Y HA -0.180 4.370 4.550 -0.000 0.000 0.288 103 Y C 2.545 178.389 175.900 -0.093 0.000 1.146 103 Y CA 1.009 59.048 58.100 -0.103 0.000 1.164 103 Y CB -1.206 37.234 38.460 -0.032 0.000 0.982 103 Y HN 0.187 nan 8.280 nan 0.000 0.515 104 A N -0.013 122.840 122.820 0.056 0.000 1.865 104 A HA -0.289 4.030 4.320 -0.001 0.000 0.217 104 A C 2.139 179.703 177.584 -0.033 0.000 1.191 104 A CA 2.095 54.127 52.037 -0.008 0.000 0.623 104 A CB -0.852 18.126 19.000 -0.036 0.000 0.826 104 A HN 0.552 nan 8.150 nan 0.000 0.444 105 Q N -1.147 118.616 119.800 -0.062 0.000 2.224 105 Q HA -0.106 4.234 4.340 -0.001 0.000 0.203 105 Q C 2.041 178.008 176.000 -0.054 0.000 0.970 105 Q CA 1.666 57.431 55.803 -0.064 0.000 0.865 105 Q CB -0.262 28.424 28.738 -0.086 0.000 0.922 105 Q HN 0.722 nan 8.270 nan 0.000 0.445 106 T N 0.980 115.501 114.554 -0.054 0.000 2.852 106 T HA -0.001 4.348 4.350 -0.001 0.000 0.256 106 T C 1.887 176.554 174.700 -0.055 0.000 1.038 106 T CA 0.508 62.574 62.100 -0.056 0.000 1.141 106 T CB -0.088 68.755 68.868 -0.043 0.000 0.869 106 T HN 0.150 nan 8.240 nan 0.000 0.439 107 L N 0.884 122.095 121.223 -0.020 0.000 2.083 107 L HA -0.019 4.321 4.340 -0.001 0.000 0.209 107 L C 2.973 179.865 176.870 0.036 0.000 1.083 107 L CA 1.318 56.153 54.840 -0.009 0.000 0.752 107 L CB -0.992 41.081 42.059 0.023 0.000 0.899 107 L HN 0.372 nan 8.230 nan 0.000 0.433 108 G N -0.798 108.007 108.800 0.007 0.000 2.446 108 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.217 108 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.217 108 G C 1.574 176.522 174.900 0.081 0.000 1.168 108 G CA 1.390 46.507 45.100 0.029 0.000 0.771 108 G HN 0.264 nan 8.290 nan 0.000 0.551 109 T N 1.273 115.845 114.554 0.030 0.000 2.708 109 T HA -0.062 4.288 4.350 -0.001 0.000 0.266 109 T C 2.413 177.134 174.700 0.035 0.000 1.037 109 T CA 1.114 63.228 62.100 0.024 0.000 1.146 109 T CB -0.202 68.658 68.868 -0.013 0.000 0.865 109 T HN 0.251 nan 8.240 nan 0.000 0.435 110 I N 0.285 120.856 120.570 0.001 0.000 2.163 110 I HA -0.177 3.992 4.170 -0.001 0.000 0.243 110 I C 2.121 178.288 176.117 0.084 0.000 1.085 110 I CA 1.491 62.780 61.300 -0.017 0.000 1.347 110 I CB -0.430 37.463 38.000 -0.179 0.000 1.044 110 I HN 0.169 nan 8.210 nan 0.000 0.408 111 F N 1.213 121.170 119.950 0.012 0.000 2.250 111 F HA -0.240 4.287 4.527 -0.001 0.000 0.301 111 F C 2.389 178.217 175.800 0.046 0.000 1.077 111 F CA 1.760 59.797 58.000 0.062 0.000 1.348 111 F CB -0.204 38.849 39.000 0.087 0.000 1.040 111 F HN -0.057 nan 8.300 nan 0.000 0.509 112 T N -0.754 113.887 114.554 0.146 0.000 2.901 112 T HA -0.028 4.321 4.350 -0.001 0.000 0.252 112 T C 1.571 176.266 174.700 -0.009 0.000 1.035 112 T CA 1.341 63.481 62.100 0.066 0.000 1.142 112 T CB 0.010 68.942 68.868 0.106 0.000 0.869 112 T HN 0.282 nan 8.240 nan 0.000 0.442 113 E N 0.017 120.218 120.200 0.003 0.000 2.447 113 E HA 0.191 4.541 4.350 -0.001 0.000 0.204 113 E C 0.753 177.347 176.600 -0.010 0.000 0.977 113 E CA -0.043 56.354 56.400 -0.005 0.000 0.950 113 E CB 0.654 30.356 29.700 0.003 0.000 0.975 113 E HN 0.438 nan 8.360 nan 0.000 0.496 114 Q N -0.189 119.606 119.800 -0.008 0.000 2.185 114 Q HA 0.385 4.725 4.340 -0.001 0.000 0.225 114 Q C 0.907 176.902 176.000 -0.008 0.000 0.983 114 Q CA -0.096 55.711 55.803 0.006 0.000 0.950 114 Q CB 1.260 30.021 28.738 0.037 0.000 1.176 114 Q HN 0.090 nan 8.270 nan 0.000 0.510 115 A N 0.962 123.787 122.820 0.007 0.000 1.897 115 A HA -0.055 4.264 4.320 -0.001 0.000 0.215 115 A C 0.679 178.253 177.584 -0.016 0.000 1.181 115 A CA 1.286 53.319 52.037 -0.008 0.000 0.620 115 A CB 0.194 19.196 19.000 0.003 0.000 0.821 115 A HN 0.478 nan 8.150 nan 0.000 0.443 116 K N 0.349 120.760 120.400 0.018 0.000 2.378 116 K HA 0.391 4.711 4.320 -0.001 0.000 0.252 116 K C -3.119 173.537 176.600 0.094 0.000 0.931 116 K CA -2.473 53.827 56.287 0.022 0.000 0.794 116 K CB 2.029 34.545 32.500 0.026 0.000 1.181 116 K HN 0.014 nan 8.250 nan 0.000 0.425 117 P HA -0.022 nan 4.420 nan 0.000 0.269 117 P C -0.851 176.655 177.300 0.343 0.000 1.209 117 P CA -0.123 63.102 63.100 0.208 0.000 0.776 117 P CB 0.316 32.129 31.700 0.188 0.000 0.876 118 Y N 1.025 121.423 120.300 0.162 0.000 2.544 118 Y HA 0.014 4.563 4.550 -0.000 0.000 0.330 118 Y C 1.346 177.335 175.900 0.149 0.000 1.136 118 Y CA 0.008 58.189 58.100 0.136 0.000 1.417 118 Y CB -0.095 38.450 38.460 0.141 0.000 1.229 118 Y HN 0.382 nan 8.280 nan 0.000 0.532 119 E N 3.617 123.911 120.200 0.156 0.000 1.972 119 E HA 0.333 4.682 4.350 -0.001 0.000 0.292 119 E C -0.539 176.154 176.600 0.154 0.000 1.193 119 E CA -0.330 56.137 56.400 0.111 0.000 1.228 119 E CB -0.082 29.641 29.700 0.038 0.000 1.167 119 E HN 0.386 nan 8.360 nan 0.000 0.479 120 V N -1.277 118.771 119.914 0.222 0.000 3.181 120 V HA 0.646 4.766 4.120 -0.001 0.000 0.308 120 V C -0.937 175.243 176.094 0.143 0.000 1.214 120 V CA -1.127 61.289 62.300 0.193 0.000 1.053 120 V CB 2.467 34.443 31.823 0.256 0.000 1.069 120 V HN 0.311 nan 8.190 nan 0.000 0.441 121 E N 0.889 121.104 120.200 0.024 0.000 2.313 121 E HA 0.634 4.984 4.350 -0.001 0.000 0.280 121 E C -2.095 174.405 176.600 -0.166 0.000 0.898 121 E CA -0.537 55.843 56.400 -0.033 0.000 0.803 121 E CB 1.788 31.483 29.700 -0.008 0.000 1.286 121 E HN 0.742 nan 8.360 nan 0.000 0.401 122 L N 2.825 123.935 121.223 -0.189 0.000 2.334 122 L HA 0.605 4.945 4.340 -0.001 0.000 0.272 122 L C -0.707 176.016 176.870 -0.244 0.000 1.020 122 L CA -0.847 53.784 54.840 -0.347 0.000 0.812 122 L CB 1.709 43.531 42.059 -0.395 0.000 1.264 122 L HN 0.722 nan 8.230 nan 0.000 0.439 123 C N 2.781 121.900 119.300 -0.301 0.000 2.431 123 C HA 0.805 5.265 4.460 -0.001 0.000 0.321 123 C C -0.776 174.224 174.990 0.017 0.000 1.202 123 C CA -0.541 58.435 59.018 -0.069 0.000 1.398 123 C CB 0.730 28.484 27.740 0.023 0.000 2.047 123 C HN 0.501 nan 8.230 nan 0.000 0.465 124 V N 5.796 125.820 119.914 0.183 0.000 2.370 124 V HA 0.789 4.908 4.120 -0.001 0.000 0.283 124 V C 0.540 176.863 176.094 0.381 0.000 1.023 124 V CA -0.039 62.443 62.300 0.304 0.000 0.857 124 V CB 1.303 33.302 31.823 0.294 0.000 0.985 124 V HN 1.146 nan 8.190 nan 0.000 0.443 125 A N 4.192 127.262 122.820 0.417 0.000 2.355 125 A HA 0.812 5.132 4.320 -0.001 0.000 0.317 125 A C -0.528 177.243 177.584 0.312 0.000 1.094 125 A CA -0.592 51.655 52.037 0.351 0.000 0.764 125 A CB 1.352 20.550 19.000 0.330 0.000 1.230 125 A HN 0.831 nan 8.150 nan 0.000 0.448 126 E N 1.628 121.972 120.200 0.240 0.000 2.244 126 E HA 0.694 5.043 4.350 -0.001 0.000 0.266 126 E C -1.654 175.010 176.600 0.107 0.000 0.914 126 E CA -0.545 55.965 56.400 0.184 0.000 0.794 126 E CB 2.038 31.851 29.700 0.189 0.000 1.210 126 E HN 0.464 nan 8.360 nan 0.000 0.414 127 V N 1.695 121.650 119.914 0.068 0.000 3.102 127 V HA 0.700 4.820 4.120 -0.001 0.000 0.312 127 V C -0.613 175.473 176.094 -0.014 0.000 1.135 127 V CA -0.417 61.895 62.300 0.019 0.000 1.022 127 V CB 1.960 33.795 31.823 0.019 0.000 1.056 127 V HN 0.926 nan 8.190 nan 0.000 0.436 128 A N 1.624 124.438 122.820 -0.009 0.000 2.386 128 A HA 0.496 4.816 4.320 -0.001 0.000 0.248 128 A C -0.224 177.366 177.584 0.011 0.000 1.082 128 A CA 0.067 52.117 52.037 0.021 0.000 0.789 128 A CB -0.223 18.792 19.000 0.025 0.000 1.025 128 A HN 0.965 nan 8.150 nan 0.000 0.490 129 H N -0.280 118.834 119.070 0.073 0.000 2.757 129 H HA 0.137 4.692 4.556 -0.000 0.000 0.370 129 H C 0.885 176.280 175.328 0.112 0.000 1.172 129 H CA 1.286 57.398 56.048 0.106 0.000 1.426 129 H CB 0.127 29.951 29.762 0.104 0.000 1.438 129 H HN 0.761 nan 8.280 nan 0.000 0.612 130 Y N 1.729 122.120 120.300 0.152 0.000 1.967 130 Y HA -0.341 4.208 4.550 -0.001 0.000 0.260 130 Y C 2.410 178.353 175.900 0.072 0.000 1.181 130 Y CA 2.419 60.571 58.100 0.086 0.000 1.097 130 Y CB -0.865 37.641 38.460 0.077 0.000 0.934 130 Y HN 0.768 nan 8.280 nan 0.000 0.492 131 G N 0.446 109.321 108.800 0.125 0.000 2.491 131 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.218 131 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.218 131 G C 0.664 175.526 174.900 -0.064 0.000 1.180 131 G CA 0.989 46.082 45.100 -0.010 0.000 0.774 131 G HN 0.637 nan 8.290 nan 0.000 0.562 132 E N 0.350 120.558 120.200 0.013 0.000 2.405 132 E HA 0.375 4.725 4.350 -0.001 0.000 0.253 132 E C -0.743 175.849 176.600 -0.013 0.000 1.257 132 E CA -0.178 56.228 56.400 0.010 0.000 0.960 132 E CB 0.301 30.029 29.700 0.047 0.000 1.077 132 E HN 0.184 nan 8.360 nan 0.000 0.512 133 T N -1.180 113.370 114.554 -0.007 0.000 2.841 133 T HA 0.619 4.968 4.350 -0.001 0.000 0.283 133 T C -0.466 174.234 174.700 0.000 0.000 1.000 133 T CA -1.031 61.060 62.100 -0.016 0.000 0.977 133 T CB 1.643 70.498 68.868 -0.023 0.000 0.979 133 T HN 0.586 nan 8.240 nan 0.000 0.446 134 K N 1.555 121.953 120.400 -0.004 0.000 2.589 134 K HA 0.337 4.657 4.320 -0.001 0.000 0.265 134 K C -1.365 175.228 176.600 -0.012 0.000 0.935 134 K CA -0.731 55.558 56.287 0.004 0.000 0.850 134 K CB 2.220 34.739 32.500 0.032 0.000 1.372 134 K HN 0.609 nan 8.250 nan 0.000 0.420 135 R N 3.490 123.980 120.500 -0.017 0.000 2.316 135 R HA 0.220 4.559 4.340 -0.001 0.000 0.314 135 R C -2.213 174.064 176.300 -0.037 0.000 1.069 135 R CA -1.426 54.654 56.100 -0.035 0.000 0.959 135 R CB 0.500 30.773 30.300 -0.045 0.000 0.987 135 R HN 0.368 nan 8.270 nan 0.000 0.446 136 P HA -0.150 nan 4.420 nan 0.000 0.263 136 P C -1.071 176.191 177.300 -0.063 0.000 1.168 136 P CA 0.814 63.889 63.100 -0.042 0.000 0.759 136 P CB 0.457 32.121 31.700 -0.061 0.000 0.782 137 E N 1.990 122.170 120.200 -0.034 0.000 2.191 137 E HA 0.536 4.886 4.350 -0.001 0.000 0.274 137 E C -0.784 175.734 176.600 -0.136 0.000 0.948 137 E CA -0.733 55.593 56.400 -0.123 0.000 0.802 137 E CB 1.047 30.727 29.700 -0.033 0.000 1.137 137 E HN 0.217 nan 8.360 nan 0.000 0.397 138 L N 2.577 123.601 121.223 -0.333 0.000 2.386 138 L HA 0.461 4.801 4.340 -0.001 0.000 0.271 138 L C -1.291 175.334 176.870 -0.409 0.000 0.993 138 L CA -0.603 54.112 54.840 -0.208 0.000 0.819 138 L CB 0.922 42.890 42.059 -0.151 0.000 1.294 138 L HN 0.484 nan 8.230 nan 0.000 0.414 139 Y N 1.275 121.575 120.300 -0.000 0.000 2.425 139 Y HA 0.635 5.184 4.550 -0.001 0.000 0.344 139 Y C -0.173 175.711 175.900 -0.027 0.000 0.969 139 Y CA -0.787 57.305 58.100 -0.014 0.000 1.052 139 Y CB 2.052 40.522 38.460 0.016 0.000 1.215 139 Y HN 0.427 nan 8.280 nan 0.000 0.451 140 R N 3.805 124.350 120.500 0.075 0.000 2.360 140 R HA 0.639 4.978 4.340 -0.001 0.000 0.318 140 R C -1.931 174.370 176.300 0.001 0.000 0.950 140 R CA -0.655 55.449 56.100 0.007 0.000 0.837 140 R CB 0.531 30.805 30.300 -0.042 0.000 1.165 140 R HN 0.728 nan 8.270 nan 0.000 0.458 141 I N 3.650 124.209 120.570 -0.019 0.000 2.377 141 I HA 0.278 4.447 4.170 -0.001 0.000 0.293 141 I C 0.657 176.725 176.117 -0.081 0.000 0.987 141 I CA -0.279 60.997 61.300 -0.041 0.000 1.185 141 I CB 2.001 39.998 38.000 -0.005 0.000 1.341 141 I HN 0.641 nan 8.210 nan 0.000 0.455 142 T N 1.178 115.647 114.554 -0.141 0.000 2.938 142 T HA 0.346 4.696 4.350 -0.001 0.000 0.285 142 T C 1.099 175.656 174.700 -0.238 0.000 1.028 142 T CA -0.489 61.488 62.100 -0.204 0.000 1.005 142 T CB 0.576 69.222 68.868 -0.370 0.000 1.157 142 T HN 0.579 nan 8.240 nan 0.000 0.550 143 Y N 0.444 120.726 120.300 -0.031 0.000 2.365 143 Y HA -0.080 4.470 4.550 -0.001 0.000 0.287 143 Y C 1.545 177.400 175.900 -0.076 0.000 1.162 143 Y CA 1.341 59.457 58.100 0.026 0.000 1.260 143 Y CB -1.050 37.474 38.460 0.107 0.000 0.976 143 Y HN 0.668 nan 8.280 nan 0.000 0.548 144 D N -1.314 118.742 120.400 -0.573 0.000 2.369 144 D HA 0.211 4.850 4.640 -0.001 0.000 0.211 144 D C 1.810 177.870 176.300 -0.400 0.000 1.077 144 D CA 0.486 54.013 54.000 -0.788 0.000 0.842 144 D CB 0.176 40.266 40.800 -1.184 0.000 0.947 144 D HN 0.474 nan 8.370 nan 0.000 0.509 145 G N -0.054 108.593 108.800 -0.255 0.000 2.195 145 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.224 145 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.224 145 G C 0.252 175.062 174.900 -0.150 0.000 0.990 145 G CA 0.099 45.111 45.100 -0.147 0.000 0.639 145 G HN 0.362 nan 8.290 nan 0.000 0.514 146 S N 0.439 116.009 115.700 -0.217 0.000 2.533 146 S HA 0.503 4.973 4.470 -0.001 0.000 0.282 146 S C 0.204 174.731 174.600 -0.122 0.000 1.304 146 S CA 0.426 58.523 58.200 -0.172 0.000 1.063 146 S CB 1.263 64.331 63.200 -0.220 0.000 0.881 146 S HN 0.907 nan 8.310 nan 0.000 0.493 147 I N 2.602 123.129 120.570 -0.071 0.000 2.418 147 I HA 0.702 4.872 4.170 -0.001 0.000 0.287 147 I C -0.398 175.718 176.117 -0.002 0.000 1.008 147 I CA -0.693 60.596 61.300 -0.019 0.000 1.104 147 I CB 0.940 38.946 38.000 0.008 0.000 1.264 147 I HN 0.651 nan 8.210 nan 0.000 0.438 148 A N 5.722 128.541 122.820 -0.002 0.000 2.337 148 A HA 0.621 4.941 4.320 -0.001 0.000 0.331 148 A C -1.076 176.494 177.584 -0.023 0.000 1.137 148 A CA -0.542 51.478 52.037 -0.029 0.000 0.807 148 A CB 0.989 19.947 19.000 -0.069 0.000 1.250 148 A HN 0.756 nan 8.150 nan 0.000 0.468 149 D N 2.007 122.345 120.400 -0.102 0.000 2.408 149 D HA 0.213 4.852 4.640 -0.001 0.000 0.261 149 D C -0.640 175.489 176.300 -0.286 0.000 1.190 149 D CA -0.227 53.608 54.000 -0.275 0.000 0.910 149 D CB 0.473 41.020 40.800 -0.423 0.000 1.097 149 D HN 0.534 nan 8.370 nan 0.000 0.522 150 E N 1.965 121.993 120.200 -0.288 0.000 2.374 150 E HA 0.206 4.555 4.350 -0.001 0.000 0.260 150 E C -1.703 174.692 176.600 -0.340 0.000 1.101 150 E CA -1.598 54.618 56.400 -0.306 0.000 0.907 150 E CB 1.294 30.782 29.700 -0.353 0.000 1.014 150 E HN 0.298 nan 8.360 nan 0.000 0.427 151 P HA 0.143 nan 4.420 nan 0.000 0.251 151 P C 0.260 177.238 177.300 -0.536 0.000 1.198 151 P CA 0.719 63.546 63.100 -0.455 0.000 0.847 151 P CB 0.527 31.909 31.700 -0.530 0.000 1.082 152 H N -1.275 117.663 119.070 -0.220 0.000 2.326 152 H HA 0.347 4.903 4.556 -0.001 0.000 0.272 152 H C 0.366 175.575 175.328 -0.199 0.000 0.949 152 H CA 0.249 56.202 56.048 -0.158 0.000 1.175 152 H CB 0.285 29.974 29.762 -0.121 0.000 1.462 152 H HN 0.049 nan 8.280 nan 0.000 0.514 153 F N -1.437 118.375 119.950 -0.230 0.000 2.685 153 F HA 0.700 5.227 4.527 -0.001 0.000 0.315 153 F C -1.710 173.996 175.800 -0.158 0.000 1.126 153 F CA -1.435 56.422 58.000 -0.238 0.000 0.950 153 F CB 1.327 40.121 39.000 -0.344 0.000 1.360 153 F HN -0.298 nan 8.300 nan 0.000 0.469 154 V N 1.843 121.792 119.914 0.059 0.000 2.760 154 V HA 0.705 4.825 4.120 -0.001 0.000 0.309 154 V C -1.143 175.007 176.094 0.094 0.000 1.077 154 V CA -0.772 61.530 62.300 0.003 0.000 0.910 154 V CB 2.006 33.807 31.823 -0.036 0.000 1.008 154 V HN 0.810 nan 8.190 nan 0.000 0.424 155 V N 5.430 125.392 119.914 0.080 0.000 2.656 155 V HA 0.658 4.778 4.120 -0.001 0.000 0.307 155 V C -0.390 175.720 176.094 0.027 0.000 1.051 155 V CA -0.440 61.901 62.300 0.069 0.000 0.893 155 V CB 1.883 33.764 31.823 0.097 0.000 0.999 155 V HN 0.883 nan 8.190 nan 0.000 0.426 156 M N 2.700 122.306 119.600 0.010 0.000 2.446 156 M HA 0.780 5.260 4.480 -0.001 0.000 0.294 156 M C 0.229 176.525 176.300 -0.008 0.000 1.158 156 M CA -0.222 55.072 55.300 -0.010 0.000 0.899 156 M CB 2.421 34.992 32.600 -0.049 0.000 1.687 156 M HN 1.005 nan 8.290 nan 0.000 0.455 157 G N 1.034 109.837 108.800 0.004 0.000 2.755 157 G HA2 0.295 4.254 3.960 -0.001 0.000 0.686 157 G HA3 0.295 4.254 3.960 -0.001 0.000 0.686 157 G C 0.132 175.042 174.900 0.017 0.000 1.427 157 G CA -0.113 44.993 45.100 0.010 0.000 0.873 157 G HN 1.650 nan 8.290 nan 0.000 0.580 158 G N -0.591 108.221 108.800 0.022 0.000 2.574 158 G HA2 0.270 4.230 3.960 -0.001 0.000 0.282 158 G HA3 0.270 4.230 3.960 -0.001 0.000 0.282 158 G C 0.783 175.695 174.900 0.021 0.000 1.257 158 G CA 1.413 46.525 45.100 0.020 0.000 0.956 158 G HN 2.886 nan 8.290 nan 0.000 0.560 159 T N -2.295 112.269 114.554 0.018 0.000 2.747 159 T HA 0.554 4.903 4.350 -0.001 0.000 0.301 159 T C 1.555 176.266 174.700 0.019 0.000 0.952 159 T CA 0.853 62.964 62.100 0.018 0.000 0.983 159 T CB 1.009 69.886 68.868 0.014 0.000 0.930 159 T HN 1.688 nan 8.240 nan 0.000 0.494 160 T N 1.003 115.572 114.554 0.024 0.000 2.896 160 T HA -0.032 4.318 4.350 -0.001 0.000 0.263 160 T C 1.492 176.210 174.700 0.031 0.000 1.050 160 T CA 0.536 62.654 62.100 0.029 0.000 1.140 160 T CB -0.323 68.565 68.868 0.034 0.000 0.877 160 T HN 0.508 nan 8.240 nan 0.000 0.457 161 E N 2.530 122.747 120.200 0.028 0.000 2.049 161 E HA -0.029 4.321 4.350 -0.001 0.000 0.198 161 E C -0.395 176.217 176.600 0.020 0.000 1.007 161 E CA 1.658 58.074 56.400 0.028 0.000 0.809 161 E CB -1.507 28.206 29.700 0.023 0.000 0.749 161 E HN 0.467 nan 8.360 nan 0.000 0.450 162 P HA -0.136 nan 4.420 nan 0.000 0.218 162 P C 0.985 178.281 177.300 -0.006 0.000 1.148 162 P CA 1.247 64.349 63.100 0.003 0.000 0.822 162 P CB 0.034 31.735 31.700 0.002 0.000 0.784 163 I N -1.470 119.098 120.570 -0.003 0.000 2.494 163 I HA -0.041 4.128 4.170 -0.001 0.000 0.250 163 I C 2.340 178.436 176.117 -0.035 0.000 1.112 163 I CA 0.864 62.151 61.300 -0.021 0.000 1.438 163 I CB -0.911 37.083 38.000 -0.009 0.000 1.111 163 I HN -0.140 nan 8.210 nan 0.000 0.431 164 A N 1.702 124.537 122.820 0.024 0.000 1.908 164 A HA -0.217 4.102 4.320 -0.001 0.000 0.218 164 A C 2.039 179.647 177.584 0.040 0.000 1.181 164 A CA 2.092 54.187 52.037 0.097 0.000 0.627 164 A CB -0.696 18.394 19.000 0.151 0.000 0.818 164 A HN 0.404 nan 8.150 nan 0.000 0.445 165 N N 0.562 119.274 118.700 0.020 0.000 2.106 165 N HA -0.075 4.664 4.740 -0.001 0.000 0.188 165 N C 1.887 177.375 175.510 -0.036 0.000 1.029 165 N CA 1.645 54.699 53.050 0.006 0.000 0.848 165 N CB -0.773 37.720 38.487 0.009 0.000 1.007 165 N HN 0.452 nan 8.380 nan 0.000 0.423 166 A N 1.292 124.080 122.820 -0.054 0.000 1.917 166 A HA -0.123 4.197 4.320 -0.001 0.000 0.219 166 A C 2.335 179.844 177.584 -0.126 0.000 1.182 166 A CA 1.169 53.162 52.037 -0.073 0.000 0.633 166 A CB -0.781 18.179 19.000 -0.066 0.000 0.819 166 A HN 0.233 nan 8.150 nan 0.000 0.448 167 L N -1.356 119.726 121.223 -0.236 0.000 2.044 167 L HA -0.148 4.191 4.340 -0.001 0.000 0.205 167 L C 2.545 179.216 176.870 -0.331 0.000 1.075 167 L CA 1.555 56.136 54.840 -0.431 0.000 0.747 167 L CB -0.526 40.927 42.059 -1.009 0.000 0.903 167 L HN 0.333 nan 8.230 nan 0.000 0.435 168 K N 0.307 120.578 120.400 -0.215 0.000 2.097 168 K HA -0.286 4.033 4.320 -0.001 0.000 0.214 168 K C 1.963 178.579 176.600 0.025 0.000 1.052 168 K CA 2.466 58.769 56.287 0.026 0.000 0.932 168 K CB -0.163 32.396 32.500 0.098 0.000 0.716 168 K HN 0.553 nan 8.250 nan 0.000 0.455 169 E N -0.231 119.961 120.200 -0.013 0.000 2.140 169 E HA -0.074 4.276 4.350 -0.001 0.000 0.191 169 E C 1.512 178.102 176.600 -0.017 0.000 0.973 169 E CA 1.218 57.613 56.400 -0.008 0.000 0.829 169 E CB 0.022 29.714 29.700 -0.013 0.000 0.781 169 E HN 0.195 nan 8.360 nan 0.000 0.466 170 S N -0.395 115.286 115.700 -0.032 0.000 2.631 170 S HA -0.000 4.469 4.470 -0.001 0.000 0.217 170 S C 0.020 174.612 174.600 -0.012 0.000 0.958 170 S CA -0.707 57.473 58.200 -0.034 0.000 0.920 170 S CB -0.477 62.696 63.200 -0.046 0.000 0.776 170 S HN 0.377 nan 8.310 nan 0.000 0.517 171 Y N 2.679 122.896 120.300 -0.139 0.000 2.383 171 Y HA 0.598 5.147 4.550 -0.001 0.000 0.344 171 Y C -0.150 175.698 175.900 -0.088 0.000 0.986 171 Y CA -1.515 56.503 58.100 -0.137 0.000 1.175 171 Y CB 0.322 38.669 38.460 -0.189 0.000 1.152 171 Y HN 0.279 nan 8.280 nan 0.000 0.511 172 A N 6.687 129.113 122.820 -0.656 0.000 2.287 172 A HA 0.426 4.746 4.320 -0.001 0.000 0.317 172 A C -0.548 176.530 177.584 -0.845 0.000 1.220 172 A CA -0.883 50.784 52.037 -0.616 0.000 0.835 172 A CB 0.175 19.004 19.000 -0.285 0.000 1.180 172 A HN 0.838 nan 8.150 nan 0.000 0.500 173 E N 1.962 121.718 120.200 -0.739 0.000 2.383 173 E HA 0.260 4.610 4.350 -0.001 0.000 0.264 173 E C -0.165 176.353 176.600 -0.138 0.000 1.050 173 E CA -0.030 56.155 56.400 -0.357 0.000 0.896 173 E CB 0.147 29.821 29.700 -0.043 0.000 0.982 173 E HN 0.638 nan 8.360 nan 0.000 0.424 174 N N -0.193 118.497 118.700 -0.016 0.000 2.925 174 N HA -0.187 4.552 4.740 -0.001 0.000 0.244 174 N C -0.916 174.612 175.510 0.030 0.000 1.000 174 N CA 0.859 53.916 53.050 0.012 0.000 0.895 174 N CB -1.329 37.151 38.487 -0.012 0.000 1.119 174 N HN 0.751 nan 8.380 nan 0.000 0.569 175 A N 0.568 123.402 122.820 0.023 0.000 2.498 175 A HA 0.471 4.790 4.320 -0.001 0.000 0.239 175 A C 1.079 178.722 177.584 0.098 0.000 1.068 175 A CA 0.483 52.531 52.037 0.019 0.000 0.766 175 A CB 0.232 19.218 19.000 -0.022 0.000 1.003 175 A HN 0.668 nan 8.150 nan 0.000 0.497 176 S N 1.965 117.695 115.700 0.049 0.000 2.572 176 S HA 0.059 4.529 4.470 -0.001 0.000 0.262 176 S C 1.192 175.771 174.600 -0.036 0.000 1.375 176 S CA 0.377 58.613 58.200 0.061 0.000 0.996 176 S CB 0.102 63.310 63.200 0.013 0.000 0.892 176 S HN 1.301 nan 8.310 nan 0.000 0.562 177 L N 1.499 122.644 121.223 -0.129 0.000 1.970 177 L HA -0.020 4.320 4.340 -0.001 0.000 0.212 177 L C 2.916 179.613 176.870 -0.288 0.000 1.071 177 L CA 2.821 57.375 54.840 -0.477 0.000 0.751 177 L CB -1.681 40.167 42.059 -0.352 0.000 0.889 177 L HN 1.070 nan 8.230 nan 0.000 0.432 178 T N -1.547 112.916 114.554 -0.152 0.000 2.849 178 T HA -0.179 4.171 4.350 -0.001 0.000 0.270 178 T C 1.568 176.213 174.700 -0.091 0.000 1.066 178 T CA 1.699 63.736 62.100 -0.105 0.000 1.130 178 T CB -0.382 68.448 68.868 -0.064 0.000 0.864 178 T HN 0.474 nan 8.240 nan 0.000 0.481 179 D N 1.000 121.349 120.400 -0.084 0.000 2.085 179 D HA 0.068 4.708 4.640 -0.001 0.000 0.199 179 D C 2.487 178.745 176.300 -0.070 0.000 0.981 179 D CA 1.453 55.415 54.000 -0.064 0.000 0.834 179 D CB -0.846 39.924 40.800 -0.049 0.000 0.992 179 D HN 0.505 nan 8.370 nan 0.000 0.457 180 A N 0.893 123.662 122.820 -0.085 0.000 1.986 180 A HA -0.173 4.146 4.320 -0.001 0.000 0.220 180 A C 2.150 179.687 177.584 -0.079 0.000 1.171 180 A CA 1.133 53.135 52.037 -0.059 0.000 0.640 180 A CB -0.683 18.282 19.000 -0.059 0.000 0.811 180 A HN 0.252 nan 8.150 nan 0.000 0.451 181 L N -0.068 121.082 121.223 -0.121 0.000 2.046 181 L HA -0.135 4.205 4.340 -0.001 0.000 0.208 181 L C 2.428 179.262 176.870 -0.060 0.000 1.077 181 L CA 1.976 56.759 54.840 -0.096 0.000 0.747 181 L CB -0.555 41.440 42.059 -0.108 0.000 0.896 181 L HN 0.376 nan 8.230 nan 0.000 0.432 182 R N -0.300 120.167 120.500 -0.056 0.000 2.066 182 R HA -0.074 4.266 4.340 -0.001 0.000 0.232 182 R C 2.302 178.578 176.300 -0.039 0.000 1.131 182 R CA 1.830 57.905 56.100 -0.042 0.000 0.955 182 R CB -0.671 29.605 30.300 -0.040 0.000 0.851 182 R HN 0.400 nan 8.270 nan 0.000 0.432 183 I N 1.206 121.753 120.570 -0.038 0.000 2.248 183 I HA -0.311 3.858 4.170 -0.001 0.000 0.248 183 I C 2.686 178.776 176.117 -0.045 0.000 1.107 183 I CA 1.466 62.745 61.300 -0.036 0.000 1.373 183 I CB -0.550 37.441 38.000 -0.015 0.000 1.055 183 I HN 0.207 nan 8.210 nan 0.000 0.418 184 A N 0.573 123.369 122.820 -0.040 0.000 1.840 184 A HA -0.112 4.208 4.320 -0.001 0.000 0.214 184 A C 2.426 179.989 177.584 -0.035 0.000 1.198 184 A CA 1.546 53.558 52.037 -0.043 0.000 0.608 184 A CB -1.005 17.976 19.000 -0.031 0.000 0.839 184 A HN 0.199 nan 8.150 nan 0.000 0.443 185 V N 0.170 120.067 119.914 -0.029 0.000 2.469 185 V HA -0.263 3.857 4.120 -0.001 0.000 0.251 185 V C 2.990 179.070 176.094 -0.024 0.000 1.064 185 V CA 1.864 64.151 62.300 -0.021 0.000 1.066 185 V CB -1.303 30.508 31.823 -0.019 0.000 0.667 185 V HN 0.631 nan 8.190 nan 0.000 0.461 186 A N 0.332 123.134 122.820 -0.030 0.000 1.835 186 A HA -0.148 4.171 4.320 -0.001 0.000 0.215 186 A C 2.473 180.036 177.584 -0.036 0.000 1.199 186 A CA 2.176 54.194 52.037 -0.031 0.000 0.615 186 A CB -1.096 17.883 19.000 -0.035 0.000 0.838 186 A HN 0.589 nan 8.150 nan 0.000 0.444 187 A N -0.709 122.080 122.820 -0.050 0.000 2.032 187 A HA -0.088 4.231 4.320 -0.001 0.000 0.221 187 A C 2.142 179.702 177.584 -0.041 0.000 1.165 187 A CA 1.570 53.570 52.037 -0.061 0.000 0.645 187 A CB -0.591 18.347 19.000 -0.104 0.000 0.807 187 A HN 0.502 nan 8.150 nan 0.000 0.453 188 L N -1.180 120.025 121.223 -0.030 0.000 2.217 188 L HA -0.143 4.196 4.340 -0.001 0.000 0.211 188 L C 2.777 179.641 176.870 -0.011 0.000 1.107 188 L CA 0.832 55.663 54.840 -0.015 0.000 0.783 188 L CB -0.414 41.641 42.059 -0.008 0.000 0.919 188 L HN 0.435 nan 8.230 nan 0.000 0.442 189 R N 0.367 120.858 120.500 -0.014 0.000 2.103 189 R HA -0.115 4.225 4.340 -0.001 0.000 0.242 189 R C 1.365 177.659 176.300 -0.009 0.000 1.142 189 R CA 0.871 56.964 56.100 -0.010 0.000 0.960 189 R CB -0.683 29.610 30.300 -0.013 0.000 0.858 189 R HN 0.305 nan 8.270 nan 0.000 0.439 206 A N 0.326 123.151 122.820 0.008 0.000 2.470 206 A HA 0.647 4.967 4.320 -0.001 0.000 0.251 206 A C 1.379 178.971 177.584 0.013 0.000 1.245 206 A CA 0.891 52.934 52.037 0.010 0.000 0.932 206 A CB 0.178 19.183 19.000 0.008 0.000 1.037 206 A HN 0.596 nan 8.150 nan 0.000 0.522 207 S N 0.152 115.859 115.700 0.012 0.000 2.583 207 S HA 0.434 4.904 4.470 -0.001 0.000 0.239 207 S C -0.034 174.578 174.600 0.021 0.000 0.966 207 S CA -0.070 58.139 58.200 0.015 0.000 0.973 207 S CB -0.288 62.919 63.200 0.011 0.000 0.794 207 S HN 0.443 nan 8.310 nan 0.000 0.463 208 L N 1.510 122.746 121.223 0.023 0.000 2.362 208 L HA 0.527 4.867 4.340 -0.001 0.000 0.271 208 L C -0.245 176.649 176.870 0.041 0.000 1.002 208 L CA -0.444 54.413 54.840 0.030 0.000 0.818 208 L CB 2.296 44.368 42.059 0.022 0.000 1.298 208 L HN 0.102 nan 8.230 nan 0.000 0.420 209 E N 2.245 122.478 120.200 0.055 0.000 2.145 209 E HA 0.556 4.905 4.350 -0.001 0.000 0.270 209 E C -1.654 174.994 176.600 0.079 0.000 0.906 209 E CA -0.515 55.928 56.400 0.072 0.000 0.761 209 E CB 1.918 31.673 29.700 0.092 0.000 1.116 209 E HN 0.274 nan 8.360 nan 0.000 0.408 210 V N 2.441 122.395 119.914 0.068 0.000 2.735 210 V HA 0.896 5.016 4.120 -0.001 0.000 0.310 210 V C -0.576 175.546 176.094 0.046 0.000 1.061 210 V CA -0.557 61.782 62.300 0.065 0.000 0.913 210 V CB 1.660 33.500 31.823 0.029 0.000 1.005 210 V HN 0.823 nan 8.190 nan 0.000 0.428 211 A N 3.028 125.883 122.820 0.059 0.000 2.608 211 A HA 0.958 5.277 4.320 -0.001 0.000 0.292 211 A C -1.230 176.369 177.584 0.025 0.000 1.066 211 A CA -0.319 51.673 52.037 -0.076 0.000 0.676 211 A CB 2.077 20.940 19.000 -0.229 0.000 1.277 211 A HN 1.762 nan 8.150 nan 0.000 0.413 212 V N -1.592 118.261 119.914 -0.102 0.000 3.007 212 V HA 0.846 4.966 4.120 -0.001 0.000 0.311 212 V C -1.294 174.829 176.094 0.048 0.000 1.120 212 V CA -0.912 61.428 62.300 0.067 0.000 0.980 212 V CB 1.742 33.629 31.823 0.106 0.000 1.033 212 V HN 0.937 nan 8.190 nan 0.000 0.429 213 L N 2.812 124.141 121.223 0.177 0.000 2.272 213 L HA 0.582 4.922 4.340 -0.001 0.000 0.284 213 L C -0.264 176.675 176.870 0.115 0.000 1.045 213 L CA 0.302 55.260 54.840 0.198 0.000 0.842 213 L CB 0.287 42.498 42.059 0.253 0.000 1.224 213 L HN 0.893 nan 8.230 nan 0.000 0.430 214 D N 3.024 123.486 120.400 0.103 0.000 2.317 214 D HA 0.319 4.958 4.640 -0.001 0.000 0.252 214 D C 0.639 176.979 176.300 0.066 0.000 1.174 214 D CA 0.082 54.133 54.000 0.084 0.000 0.866 214 D CB 1.811 42.667 40.800 0.094 0.000 1.127 214 D HN 0.589 nan 8.370 nan 0.000 0.467 215 A N 3.828 126.656 122.820 0.014 0.000 2.251 215 A HA 0.026 4.345 4.320 -0.001 0.000 0.209 215 A C 1.490 179.095 177.584 0.035 0.000 1.187 215 A CA 0.116 52.157 52.037 0.007 0.000 0.823 215 A CB -0.303 18.661 19.000 -0.060 0.000 0.846 215 A HN 0.648 nan 8.150 nan 0.000 0.486 216 N N -0.785 117.961 118.700 0.075 0.000 2.205 216 N HA 0.077 4.817 4.740 -0.001 0.000 0.201 216 N C 0.214 175.891 175.510 0.278 0.000 1.128 216 N CA -0.193 52.932 53.050 0.124 0.000 0.867 216 N CB 0.271 38.806 38.487 0.079 0.000 0.996 216 N HN 0.127 nan 8.380 nan 0.000 0.503 217 R N 0.749 121.381 120.500 0.219 0.000 2.441 217 R HA 0.157 4.496 4.340 -0.001 0.000 0.284 217 R C -1.724 174.696 176.300 0.200 0.000 1.070 217 R CA -1.459 54.745 56.100 0.174 0.000 1.047 217 R CB 0.522 30.890 30.300 0.112 0.000 1.016 217 R HN 0.103 nan 8.270 nan 0.000 0.477 218 P HA -0.068 nan 4.420 nan 0.000 0.215 218 P C 0.875 178.155 177.300 -0.033 0.000 1.157 218 P CA 1.366 64.325 63.100 -0.234 0.000 0.863 218 P CB 0.389 31.902 31.700 -0.311 0.000 0.787 219 R N -2.179 118.323 120.500 0.003 0.000 2.789 219 R HA 0.209 4.549 4.340 -0.001 0.000 0.166 219 R C 0.273 176.592 176.300 0.032 0.000 0.957 219 R CA -0.140 55.976 56.100 0.027 0.000 1.084 219 R CB 0.616 30.914 30.300 -0.003 0.000 1.312 219 R HN -0.120 nan 8.270 nan 0.000 0.546 220 R N 1.082 121.600 120.500 0.030 0.000 2.248 220 R HA 0.255 4.595 4.340 -0.001 0.000 0.328 220 R C 0.179 176.541 176.300 0.104 0.000 1.067 220 R CA 0.314 56.447 56.100 0.055 0.000 0.924 220 R CB 1.642 31.975 30.300 0.054 0.000 1.013 220 R HN 0.363 nan 8.270 nan 0.000 0.454 221 A N 4.582 127.482 122.820 0.134 0.000 2.030 221 A HA -0.017 4.303 4.320 -0.001 0.000 0.215 221 A C 0.636 178.343 177.584 0.206 0.000 1.164 221 A CA 0.121 52.249 52.037 0.152 0.000 0.697 221 A CB 0.034 19.116 19.000 0.136 0.000 0.827 221 A HN 0.638 nan 8.150 nan 0.000 0.457 222 F N 1.248 121.259 119.950 0.101 0.000 2.572 222 F HA 0.381 4.908 4.527 -0.001 0.000 0.370 222 F C 0.784 176.646 175.800 0.103 0.000 1.103 222 F CA 0.409 58.482 58.000 0.122 0.000 1.286 222 F CB 0.366 39.428 39.000 0.104 0.000 1.105 222 F HN 0.127 nan 8.300 nan 0.000 0.583 223 R N 6.364 126.642 120.500 -0.370 0.000 2.508 223 R HA 0.301 4.640 4.340 -0.001 0.000 0.283 223 R C -1.273 174.819 176.300 -0.348 0.000 1.120 223 R CA -0.790 55.193 56.100 -0.194 0.000 0.958 223 R CB 1.303 31.572 30.300 -0.052 0.000 1.215 223 R HN 0.772 nan 8.270 nan 0.000 0.427 224 R N 4.357 124.753 120.500 -0.173 0.000 2.357 224 R HA 0.402 4.742 4.340 -0.001 0.000 0.296 224 R C -0.030 176.248 176.300 -0.036 0.000 1.052 224 R CA -0.395 55.644 56.100 -0.102 0.000 0.988 224 R CB 1.055 31.388 30.300 0.056 0.000 1.025 224 R HN 0.420 nan 8.270 nan 0.000 0.469 225 I N 2.267 122.819 120.570 -0.030 0.000 2.315 225 I HA 0.254 4.423 4.170 -0.001 0.000 0.291 225 I C 0.020 176.141 176.117 0.007 0.000 1.006 225 I CA -0.038 61.255 61.300 -0.012 0.000 1.265 225 I CB 1.699 39.687 38.000 -0.021 0.000 1.387 225 I HN 0.517 nan 8.210 nan 0.000 0.475 226 T N 3.394 117.955 114.554 0.012 0.000 2.883 226 T HA 0.650 4.999 4.350 -0.001 0.000 0.301 226 T C 0.423 175.131 174.700 0.013 0.000 1.158 226 T CA 0.222 62.333 62.100 0.018 0.000 1.007 226 T CB 1.898 70.782 68.868 0.028 0.000 1.186 226 T HN 1.014 nan 8.240 nan 0.000 0.499 227 G N 2.243 111.051 108.800 0.013 0.000 2.622 227 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.307 227 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.307 227 G C 1.455 176.358 174.900 0.006 0.000 1.226 227 G CA 1.492 46.598 45.100 0.010 0.000 0.997 227 G HN 1.510 nan 8.290 nan 0.000 0.551 228 S N 0.420 116.123 115.700 0.005 0.000 2.383 228 S HA 0.118 4.588 4.470 -0.001 0.000 0.229 228 S C 2.690 177.290 174.600 0.000 0.000 1.030 228 S CA 2.552 60.754 58.200 0.003 0.000 1.002 228 S CB -0.738 62.465 63.200 0.004 0.000 0.829 228 S HN 2.038 nan 8.310 nan 0.000 0.467 229 A N 1.928 124.749 122.820 0.001 0.000 1.877 229 A HA 0.084 4.404 4.320 -0.001 0.000 0.216 229 A C 2.228 179.807 177.584 -0.007 0.000 1.186 229 A CA 1.554 53.590 52.037 -0.002 0.000 0.620 229 A CB -0.890 18.111 19.000 0.001 0.000 0.822 229 A HN 0.510 nan 8.150 nan 0.000 0.443 230 L N -0.340 120.879 121.223 -0.006 0.000 2.131 230 L HA -0.152 4.188 4.340 -0.001 0.000 0.210 230 L C 2.411 179.274 176.870 -0.012 0.000 1.092 230 L CA 2.632 57.465 54.840 -0.010 0.000 0.759 230 L CB -0.789 41.268 42.059 -0.003 0.000 0.903 230 L HN 0.521 nan 8.230 nan 0.000 0.435 231 Q N -0.152 119.643 119.800 -0.008 0.000 2.084 231 Q HA -0.132 4.207 4.340 -0.001 0.000 0.202 231 Q C 2.161 178.154 176.000 -0.012 0.000 0.978 231 Q CA 2.132 57.930 55.803 -0.008 0.000 0.844 231 Q CB -0.425 28.310 28.738 -0.005 0.000 0.898 231 Q HN 0.570 nan 8.270 nan 0.000 0.426 232 A N 0.239 123.052 122.820 -0.012 0.000 1.877 232 A HA -0.137 4.183 4.320 -0.001 0.000 0.216 232 A C 2.128 179.699 177.584 -0.021 0.000 1.186 232 A CA 1.542 53.571 52.037 -0.014 0.000 0.620 232 A CB -0.824 18.169 19.000 -0.011 0.000 0.822 232 A HN 0.462 nan 8.150 nan 0.000 0.443 233 L N -0.997 120.209 121.223 -0.027 0.000 2.093 233 L HA -0.066 4.274 4.340 -0.001 0.000 0.208 233 L C 1.425 178.272 176.870 -0.039 0.000 1.085 233 L CA -0.043 54.773 54.840 -0.041 0.000 0.755 233 L CB -0.701 41.324 42.059 -0.056 0.000 0.904 233 L HN 0.332 nan 8.230 nan 0.000 0.435 234 L N 0.000 121.205 121.223 -0.031 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 234 L CA 0.000 54.824 54.840 -0.026 0.000 0.813 234 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502