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_A 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 0.000 176.614 176.600 0.024 0.000 1.382 10 E CA 0.000 56.412 56.400 0.019 0.000 0.976 10 E CB 0.000 29.708 29.700 0.014 0.000 0.812 11 Q N 1.579 121.389 119.800 0.016 0.000 2.250 11 Q HA 0.151 4.491 4.340 -0.000 0.000 0.200 11 Q C 1.608 177.618 176.000 0.017 0.000 0.941 11 Q CA 2.035 57.849 55.803 0.018 0.000 0.872 11 Q CB 0.133 28.878 28.738 0.012 0.000 0.965 11 Q HN 0.599 nan 8.270 nan 0.000 0.480 12 A N 0.181 123.003 122.820 0.004 0.000 1.902 12 A HA -0.165 4.154 4.320 -0.000 0.000 0.217 12 A C 2.005 179.582 177.584 -0.011 0.000 1.181 12 A CA 1.722 53.752 52.037 -0.011 0.000 0.623 12 A CB -0.520 18.463 19.000 -0.029 0.000 0.818 12 A HN 0.469 nan 8.150 nan 0.000 0.443 13 M N -0.718 118.886 119.600 0.008 0.000 2.213 13 M HA -0.073 4.407 4.480 -0.000 0.000 0.263 13 M C 2.130 178.511 176.300 0.135 0.000 1.062 13 M CA 1.160 56.492 55.300 0.054 0.000 1.105 13 M CB -0.228 32.429 32.600 0.095 0.000 1.385 13 M HN 0.265 nan 8.290 nan 0.000 0.417 14 R N -0.674 119.882 120.500 0.094 0.000 2.062 14 R HA -0.092 4.248 4.340 -0.000 0.000 0.229 14 R C 2.134 178.486 176.300 0.087 0.000 1.128 14 R CA 1.323 57.482 56.100 0.098 0.000 0.960 14 R CB -0.818 29.520 30.300 0.065 0.000 0.855 14 R HN 0.556 nan 8.270 nan 0.000 0.432 15 E N 0.922 121.154 120.200 0.053 0.000 2.110 15 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 15 E C 1.940 178.562 176.600 0.037 0.000 0.988 15 E CA 1.059 57.479 56.400 0.034 0.000 0.804 15 E CB 0.161 29.869 29.700 0.014 0.000 0.745 15 E HN 0.232 nan 8.360 nan 0.000 0.458 16 R N -0.239 120.287 120.500 0.043 0.000 2.075 16 R HA -0.009 4.331 4.340 -0.000 0.000 0.226 16 R C 2.632 179.032 176.300 0.168 0.000 1.114 16 R CA 1.124 57.251 56.100 0.044 0.000 0.972 16 R CB -0.313 29.932 30.300 -0.091 0.000 0.869 16 R HN 0.016 nan 8.270 nan 0.000 0.437 17 S N 0.604 116.485 115.700 0.300 0.000 2.423 17 S HA -0.098 4.372 4.470 -0.000 0.000 0.231 17 S C 1.579 176.241 174.600 0.103 0.000 1.014 17 S CA 1.073 59.497 58.200 0.373 0.000 0.965 17 S CB 0.032 63.491 63.200 0.432 0.000 0.785 17 S HN 0.224 nan 8.310 nan 0.000 0.495 18 E N 0.798 121.041 120.200 0.072 0.000 2.230 18 E HA 0.033 4.383 4.350 -0.000 0.000 0.192 18 E C 1.958 178.544 176.600 -0.025 0.000 0.987 18 E CA 0.185 56.598 56.400 0.022 0.000 0.841 18 E CB -0.287 29.433 29.700 0.034 0.000 0.783 18 E HN 0.432 nan 8.360 nan 0.000 0.481 19 L N 0.585 121.793 121.223 -0.026 0.000 2.131 19 L HA 0.027 4.367 4.340 -0.000 0.000 0.206 19 L C 2.083 178.896 176.870 -0.094 0.000 1.087 19 L CA 1.444 56.261 54.840 -0.038 0.000 0.767 19 L CB -0.629 41.422 42.059 -0.013 0.000 0.917 19 L HN -0.035 nan 8.230 nan 0.000 0.441 20 A N 0.286 122.991 122.820 -0.191 0.000 1.873 20 A HA -0.226 4.094 4.320 -0.000 0.000 0.215 20 A C 2.372 179.713 177.584 -0.406 0.000 1.186 20 A CA 1.459 53.267 52.037 -0.382 0.000 0.616 20 A CB -0.587 17.906 19.000 -0.844 0.000 0.823 20 A HN 0.422 nan 8.150 nan 0.000 0.442 21 R N -0.399 119.864 120.500 -0.395 0.000 2.105 21 R HA -0.124 4.216 4.340 -0.000 0.000 0.239 21 R C 2.184 178.436 176.300 -0.080 0.000 1.135 21 R CA 1.776 57.770 56.100 -0.175 0.000 0.967 21 R CB -0.188 30.077 30.300 -0.057 0.000 0.861 21 R HN 0.510 nan 8.270 nan 0.000 0.442 22 K N -1.121 119.237 120.400 -0.070 0.000 2.097 22 K HA -0.069 4.251 4.320 -0.000 0.000 0.205 22 K C 1.992 178.577 176.600 -0.025 0.000 1.050 22 K CA 1.258 57.526 56.287 -0.033 0.000 0.938 22 K CB -0.126 32.360 32.500 -0.024 0.000 0.718 22 K HN 0.289 nan 8.250 nan 0.000 0.442 23 G N 1.053 109.829 108.800 -0.039 0.000 2.408 23 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 23 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 23 G C 1.449 176.350 174.900 0.001 0.000 1.150 23 G CA 0.560 45.650 45.100 -0.017 0.000 0.776 23 G HN 0.140 nan 8.290 nan 0.000 0.542 24 I N 1.106 121.669 120.570 -0.011 0.000 2.480 24 I HA 0.038 4.208 4.170 -0.000 0.000 0.251 24 I C 3.074 179.201 176.117 0.016 0.000 1.124 24 I CA 0.694 62.003 61.300 0.014 0.000 1.444 24 I CB -0.091 37.922 38.000 0.021 0.000 1.098 24 I HN 0.180 nan 8.210 nan 0.000 0.428 25 A N 0.648 123.473 122.820 0.008 0.000 2.225 25 A HA -0.187 4.133 4.320 -0.000 0.000 0.215 25 A C 2.258 179.849 177.584 0.013 0.000 1.164 25 A CA 1.405 53.449 52.037 0.012 0.000 0.710 25 A CB -0.533 18.472 19.000 0.008 0.000 0.780 25 A HN 0.282 nan 8.150 nan 0.000 0.473 26 R N -0.581 119.928 120.500 0.015 0.000 2.189 26 R HA 0.344 4.684 4.340 -0.000 0.000 0.203 26 R C 0.961 177.277 176.300 0.026 0.000 1.012 26 R CA 0.949 57.060 56.100 0.018 0.000 1.015 26 R CB -0.285 30.025 30.300 0.017 0.000 0.938 26 R HN 0.402 nan 8.270 nan 0.000 0.472 27 A N 0.552 123.393 122.820 0.035 0.000 2.257 27 A HA 0.383 4.703 4.320 -0.000 0.000 0.289 27 A C -0.632 176.973 177.584 0.035 0.000 1.095 27 A CA -0.507 51.559 52.037 0.048 0.000 0.836 27 A CB 0.453 19.496 19.000 0.072 0.000 1.111 27 A HN 0.202 nan 8.150 nan 0.000 0.497 28 K N 0.708 121.132 120.400 0.040 0.000 2.154 28 K HA 0.382 4.702 4.320 -0.000 0.000 0.264 28 K C -0.162 176.450 176.600 0.019 0.000 1.008 28 K CA -0.165 56.139 56.287 0.028 0.000 0.937 28 K CB 0.923 33.441 32.500 0.031 0.000 1.002 28 K HN 0.605 nan 8.250 nan 0.000 0.469 29 S N 0.743 116.453 115.700 0.016 0.000 2.617 29 S HA 0.342 4.812 4.470 -0.000 0.000 0.269 29 S C -0.194 174.414 174.600 0.013 0.000 1.292 29 S CA -0.847 57.359 58.200 0.011 0.000 1.010 29 S CB 1.092 64.299 63.200 0.013 0.000 0.944 29 S HN 0.303 nan 8.310 nan 0.000 0.536 30 V N 1.902 121.823 119.914 0.011 0.000 2.789 30 V HA 0.569 4.689 4.120 -0.000 0.000 0.311 30 V C -0.704 175.418 176.094 0.047 0.000 1.073 30 V CA -0.681 61.637 62.300 0.031 0.000 0.921 30 V CB 2.053 33.884 31.823 0.014 0.000 1.009 30 V HN 0.624 nan 8.190 nan 0.000 0.426 31 V N 2.478 122.433 119.914 0.069 0.000 2.604 31 V HA 0.904 5.024 4.120 -0.000 0.000 0.305 31 V C -0.040 176.101 176.094 0.078 0.000 1.043 31 V CA -0.377 61.959 62.300 0.062 0.000 0.888 31 V CB 1.956 33.794 31.823 0.025 0.000 0.995 31 V HN 1.091 nan 8.190 nan 0.000 0.429 32 A N 6.133 128.983 122.820 0.050 0.000 2.356 32 A HA 0.965 5.285 4.320 -0.000 0.000 0.310 32 A C -0.994 176.563 177.584 -0.045 0.000 1.075 32 A CA -0.507 51.489 52.037 -0.067 0.000 0.746 32 A CB 1.372 20.317 19.000 -0.093 0.000 1.221 32 A HN 1.157 nan 8.150 nan 0.000 0.443 33 L N 0.053 121.236 121.223 -0.067 0.000 2.415 33 L HA 1.008 5.348 4.340 -0.000 0.000 0.256 33 L C -0.334 176.597 176.870 0.102 0.000 1.010 33 L CA -1.048 53.813 54.840 0.036 0.000 0.826 33 L CB 2.097 44.192 42.059 0.059 0.000 1.405 33 L HN 0.786 nan 8.230 nan 0.000 0.410 34 A N 1.987 124.914 122.820 0.180 0.000 2.301 34 A HA 0.688 5.008 4.320 -0.000 0.000 0.298 34 A C -0.954 176.837 177.584 0.345 0.000 1.185 34 A CA -0.331 51.825 52.037 0.199 0.000 0.830 34 A CB 0.166 19.232 19.000 0.110 0.000 1.112 34 A HN 0.877 nan 8.150 nan 0.000 0.508 35 Y N -0.853 119.494 120.300 0.079 0.000 2.634 35 Y HA 0.666 5.216 4.550 -0.000 0.000 0.340 35 Y C 0.943 176.857 175.900 0.024 0.000 1.058 35 Y CA -0.578 57.556 58.100 0.057 0.000 1.081 35 Y CB 1.243 39.726 38.460 0.038 0.000 1.295 35 Y HN 0.598 nan 8.280 nan 0.000 0.487 36 A N 1.304 124.069 122.820 -0.093 0.000 1.940 36 A HA -0.026 4.294 4.320 -0.000 0.000 0.219 36 A C 2.010 179.356 177.584 -0.397 0.000 1.176 36 A CA 2.131 54.062 52.037 -0.175 0.000 0.631 36 A CB -1.703 17.273 19.000 -0.039 0.000 0.814 36 A HN 1.204 nan 8.150 nan 0.000 0.446 37 G N -1.508 106.876 108.800 -0.693 0.000 2.422 37 G HA2 0.328 4.288 3.960 -0.000 0.000 0.218 37 G HA3 0.328 4.288 3.960 -0.000 0.000 0.218 37 G C 0.854 175.269 174.900 -0.808 0.000 1.146 37 G CA 1.244 45.963 45.100 -0.635 0.000 0.769 37 G HN 1.500 nan 8.290 nan 0.000 0.547 38 G N -1.991 105.907 108.800 -1.503 0.000 2.404 38 G HA2 0.331 4.291 3.960 -0.000 0.000 0.253 38 G HA3 0.331 4.291 3.960 -0.000 0.000 0.253 38 G C -1.624 173.056 174.900 -0.368 0.000 1.253 38 G CA -0.087 44.651 45.100 -0.603 0.000 0.917 38 G HN 0.480 nan 8.290 nan 0.000 0.480 39 V N 0.828 120.756 119.914 0.024 0.000 2.481 39 V HA 0.641 4.761 4.120 -0.000 0.000 0.286 39 V C -0.228 175.940 176.094 0.124 0.000 1.042 39 V CA -0.495 61.842 62.300 0.061 0.000 0.928 39 V CB 1.300 33.038 31.823 -0.141 0.000 0.986 39 V HN 0.799 nan 8.190 nan 0.000 0.462 40 L N 5.725 126.960 121.223 0.019 0.000 2.322 40 L HA 0.648 4.988 4.340 -0.000 0.000 0.281 40 L C -1.098 175.636 176.870 -0.228 0.000 1.014 40 L CA 0.082 54.867 54.840 -0.093 0.000 0.815 40 L CB 1.117 43.056 42.059 -0.200 0.000 1.247 40 L HN 0.425 nan 8.230 nan 0.000 0.421 41 F N 4.891 124.879 119.950 0.064 0.000 2.411 41 F HA 0.637 5.164 4.527 -0.000 0.000 0.352 41 F C -0.160 175.660 175.800 0.033 0.000 1.123 41 F CA -0.577 57.465 58.000 0.069 0.000 1.044 41 F CB 1.899 40.975 39.000 0.126 0.000 1.135 41 F HN 0.140 nan 8.300 nan 0.000 0.461 42 V N 3.204 123.237 119.914 0.198 0.000 2.577 42 V HA 0.860 4.980 4.120 -0.000 0.000 0.303 42 V C -0.596 175.559 176.094 0.102 0.000 1.042 42 V CA -0.778 61.588 62.300 0.111 0.000 0.872 42 V CB 1.559 33.410 31.823 0.046 0.000 0.998 42 V HN 0.870 nan 8.190 nan 0.000 0.423 43 A N 3.859 126.730 122.820 0.085 0.000 2.449 43 A HA 0.813 5.133 4.320 -0.000 0.000 0.302 43 A C -0.441 177.171 177.584 0.046 0.000 1.048 43 A CA -0.773 51.302 52.037 0.063 0.000 0.708 43 A CB 1.306 20.346 19.000 0.066 0.000 1.274 43 A HN 0.933 nan 8.150 nan 0.000 0.410 44 E N 1.411 121.632 120.200 0.034 0.000 2.223 44 E HA 0.459 4.809 4.350 -0.000 0.000 0.282 44 E C -0.761 175.859 176.600 0.033 0.000 1.046 44 E CA -0.537 55.879 56.400 0.028 0.000 0.857 44 E CB 0.742 30.454 29.700 0.020 0.000 1.055 44 E HN 0.396 nan 8.360 nan 0.000 0.409 45 N N 4.324 123.042 118.700 0.031 0.000 2.699 45 N HA 0.189 4.929 4.740 -0.000 0.000 0.271 45 N C -2.524 172.998 175.510 0.020 0.000 1.216 45 N CA -1.790 51.279 53.050 0.032 0.000 0.844 45 N CB 1.705 40.222 38.487 0.050 0.000 1.462 45 N HN 0.168 nan 8.380 nan 0.000 0.555 46 P HA -0.070 nan 4.420 nan 0.000 0.212 46 P C 0.140 177.437 177.300 -0.005 0.000 1.180 46 P CA 0.738 63.839 63.100 0.001 0.000 0.906 46 P CB 0.032 31.730 31.700 -0.004 0.000 0.782 47 S N -0.136 115.553 115.700 -0.018 0.000 2.599 47 S HA -0.106 4.364 4.470 -0.000 0.000 0.303 47 S C 1.440 176.029 174.600 -0.018 0.000 1.267 47 S CA -0.083 58.096 58.200 -0.034 0.000 1.055 47 S CB 0.094 63.248 63.200 -0.075 0.000 0.790 47 S HN 0.130 nan 8.310 nan 0.000 0.500 48 R N 2.476 122.965 120.500 -0.018 0.000 2.240 48 R HA 0.085 4.425 4.340 -0.000 0.000 0.203 48 R C 1.463 177.763 176.300 -0.000 0.000 1.011 48 R CA 1.062 57.160 56.100 -0.003 0.000 1.007 48 R CB -0.260 30.039 30.300 -0.002 0.000 0.911 48 R HN 0.595 nan 8.270 nan 0.000 0.468 49 S N 0.484 116.170 115.700 -0.023 0.000 2.575 49 S HA 0.278 4.748 4.470 -0.000 0.000 0.230 49 S C 0.524 175.104 174.600 -0.033 0.000 1.062 49 S CA -0.505 57.682 58.200 -0.022 0.000 0.913 49 S CB 0.285 63.463 63.200 -0.036 0.000 0.837 49 S HN 0.058 nan 8.310 nan 0.000 0.487 50 L N 2.386 123.548 121.223 -0.101 0.000 2.287 50 L HA 0.542 4.882 4.340 -0.000 0.000 0.287 50 L C -0.599 176.289 176.870 0.029 0.000 1.022 50 L CA -0.474 54.249 54.840 -0.195 0.000 0.814 50 L CB 1.330 42.974 42.059 -0.692 0.000 1.217 50 L HN 0.069 nan 8.230 nan 0.000 0.420 51 Q N 2.268 122.225 119.800 0.262 0.000 2.312 51 Q HA 0.340 4.680 4.340 -0.000 0.000 0.263 51 Q C -0.060 176.210 176.000 0.451 0.000 0.995 51 Q CA -0.615 55.359 55.803 0.286 0.000 0.853 51 Q CB 2.796 31.661 28.738 0.212 0.000 1.300 51 Q HN 0.442 nan 8.270 nan 0.000 0.448 52 K N 1.168 121.753 120.400 0.308 0.000 2.352 52 K HA 0.244 4.564 4.320 -0.000 0.000 0.194 52 K C 0.113 176.789 176.600 0.126 0.000 1.038 52 K CA 0.508 56.922 56.287 0.212 0.000 1.023 52 K CB 0.606 33.143 32.500 0.063 0.000 0.840 52 K HN 0.486 nan 8.250 nan 0.000 0.519 53 I N -0.454 120.200 120.570 0.140 0.000 2.740 53 I HA 0.262 4.432 4.170 -0.000 0.000 0.303 53 I C -0.429 175.738 176.117 0.083 0.000 1.044 53 I CA -0.865 60.469 61.300 0.055 0.000 1.064 53 I CB 2.180 40.188 38.000 0.014 0.000 1.249 53 I HN -0.189 nan 8.210 nan 0.000 0.433 54 S N 2.470 118.112 115.700 -0.096 0.000 2.586 54 S HA 0.201 4.671 4.470 -0.000 0.000 0.277 54 S C -1.435 172.639 174.600 -0.878 0.000 1.131 54 S CA -0.758 57.213 58.200 -0.381 0.000 0.848 54 S CB 1.622 64.684 63.200 -0.230 0.000 1.091 54 S HN 0.693 nan 8.310 nan 0.000 0.453 55 E N 2.069 121.535 120.200 -1.224 0.000 2.354 55 E HA 0.388 4.738 4.350 -0.000 0.000 0.269 55 E C 0.084 176.504 176.600 -0.301 0.000 1.036 55 E CA -0.269 55.605 56.400 -0.876 0.000 0.876 55 E CB 0.690 30.004 29.700 -0.644 0.000 1.009 55 E HN 0.660 nan 8.360 nan 0.000 0.416 56 L N 3.253 124.434 121.223 -0.069 0.000 2.653 56 L HA 0.267 4.607 4.340 -0.000 0.000 0.230 56 L C -0.285 176.722 176.870 0.228 0.000 1.055 56 L CA -0.031 54.853 54.840 0.073 0.000 0.880 56 L CB 0.583 42.746 42.059 0.174 0.000 1.195 56 L HN 0.589 nan 8.230 nan 0.000 0.492 57 Y N -0.938 119.377 120.300 0.025 0.000 2.871 57 Y HA 0.108 4.658 4.550 -0.000 0.000 0.331 57 Y C 0.087 176.028 175.900 0.067 0.000 1.378 57 Y CA -1.174 56.955 58.100 0.048 0.000 1.079 57 Y CB 0.707 39.207 38.460 0.067 0.000 1.441 57 Y HN -0.104 nan 8.280 nan 0.000 0.446 58 D N 0.106 120.411 120.400 -0.158 0.000 2.104 58 D HA -0.102 4.538 4.640 -0.000 0.000 0.194 58 D C 1.030 177.378 176.300 0.081 0.000 0.994 58 D CA 1.557 55.530 54.000 -0.046 0.000 0.830 58 D CB 0.123 40.870 40.800 -0.089 0.000 0.959 58 D HN 0.352 nan 8.370 nan 0.000 0.452 59 R N 0.148 120.712 120.500 0.105 0.000 2.509 59 R HA 0.261 4.601 4.340 -0.000 0.000 0.300 59 R C -0.015 176.372 176.300 0.145 0.000 0.985 59 R CA -0.099 56.036 56.100 0.059 0.000 1.092 59 R CB 1.437 31.638 30.300 -0.166 0.000 1.237 59 R HN 0.070 nan 8.270 nan 0.000 0.546 60 V N -0.230 119.816 119.914 0.220 0.000 2.656 60 V HA 0.836 4.956 4.120 -0.000 0.000 0.307 60 V C -0.610 175.651 176.094 0.278 0.000 1.051 60 V CA -0.584 61.867 62.300 0.252 0.000 0.893 60 V CB 1.864 33.827 31.823 0.233 0.000 0.999 60 V HN 0.280 nan 8.190 nan 0.000 0.426 61 G N 4.355 113.369 108.800 0.356 0.000 2.685 61 G HA2 0.781 4.741 3.960 -0.000 0.000 0.298 61 G HA3 0.781 4.741 3.960 -0.000 0.000 0.298 61 G C -1.841 173.235 174.900 0.293 0.000 1.277 61 G CA -0.716 44.575 45.100 0.318 0.000 0.986 61 G HN 1.043 nan 8.290 nan 0.000 0.487 62 F N 0.307 120.149 119.950 -0.180 0.000 2.574 62 F HA 0.764 5.291 4.527 -0.000 0.000 0.313 62 F C -0.577 174.994 175.800 -0.382 0.000 1.130 62 F CA -1.137 56.769 58.000 -0.157 0.000 0.936 62 F CB 1.820 40.776 39.000 -0.072 0.000 1.219 62 F HN 0.805 nan 8.300 nan 0.000 0.445 63 A N 4.218 126.634 122.820 -0.673 0.000 2.422 63 A HA 0.989 5.308 4.320 -0.000 0.000 0.302 63 A C -1.674 175.453 177.584 -0.761 0.000 1.041 63 A CA -0.128 51.584 52.037 -0.541 0.000 0.708 63 A CB 1.288 20.150 19.000 -0.230 0.000 1.257 63 A HN 1.663 nan 8.150 nan 0.000 0.414 64 A N 0.588 122.994 122.820 -0.691 0.000 2.479 64 A HA 1.009 5.329 4.320 -0.000 0.000 0.296 64 A C -0.301 176.866 177.584 -0.695 0.000 1.121 64 A CA -0.102 51.454 52.037 -0.801 0.000 0.743 64 A CB 1.590 19.971 19.000 -1.032 0.000 1.323 64 A HN 2.528 nan 8.150 nan 0.000 0.415 65 A N -0.413 122.109 122.820 -0.498 0.000 2.475 65 A HA 0.996 5.316 4.320 -0.000 0.000 0.301 65 A C 0.216 177.747 177.584 -0.088 0.000 1.059 65 A CA 0.181 52.049 52.037 -0.282 0.000 0.710 65 A CB 1.266 20.194 19.000 -0.120 0.000 1.288 65 A HN 2.848 nan 8.150 nan 0.000 0.408 66 G N 0.446 109.320 108.800 0.124 0.000 2.270 66 G HA2 0.152 4.112 3.960 -0.000 0.000 0.268 66 G HA3 0.152 4.112 3.960 -0.000 0.000 0.268 66 G C -0.611 174.515 174.900 0.378 0.000 1.312 66 G CA -0.349 44.885 45.100 0.224 0.000 1.050 66 G HN 0.860 nan 8.290 nan 0.000 0.474 67 K N 0.446 120.986 120.400 0.233 0.000 2.378 67 K HA 0.379 4.699 4.320 -0.000 0.000 0.288 67 K C 1.249 177.826 176.600 -0.038 0.000 1.057 67 K CA -0.317 56.033 56.287 0.105 0.000 0.971 67 K CB 0.162 32.657 32.500 -0.008 0.000 0.975 67 K HN 0.410 nan 8.250 nan 0.000 0.475 68 F N 5.539 125.324 119.950 -0.275 0.000 2.015 68 F HA -0.393 4.134 4.527 -0.000 0.000 0.297 68 F C 2.044 177.363 175.800 -0.803 0.000 1.141 68 F CA 2.594 60.117 58.000 -0.796 0.000 1.192 68 F CB -0.404 38.361 39.000 -0.392 0.000 0.957 68 F HN 0.793 nan 8.300 nan 0.000 0.491 69 N N 0.605 119.064 118.700 -0.402 0.000 2.242 69 N HA -0.267 4.473 4.740 -0.000 0.000 0.191 69 N C 1.371 176.573 175.510 -0.514 0.000 1.005 69 N CA 2.171 54.960 53.050 -0.434 0.000 0.877 69 N CB -1.008 37.373 38.487 -0.177 0.000 0.983 69 N HN 0.622 nan 8.380 nan 0.000 0.439 70 E N -0.010 119.858 120.200 -0.554 0.000 2.086 70 E HA -0.055 4.295 4.350 -0.000 0.000 0.190 70 E C 1.793 178.149 176.600 -0.406 0.000 0.975 70 E CA 0.980 56.958 56.400 -0.704 0.000 0.813 70 E CB -0.305 28.795 29.700 -0.999 0.000 0.768 70 E HN 0.609 nan 8.360 nan 0.000 0.457 71 F N 1.261 121.065 119.950 -0.243 0.000 2.335 71 F HA 0.149 4.676 4.527 -0.000 0.000 0.296 71 F C 1.662 177.377 175.800 -0.142 0.000 1.091 71 F CA 0.758 58.709 58.000 -0.082 0.000 1.399 71 F CB -0.538 38.478 39.000 0.026 0.000 1.067 71 F HN -0.152 nan 8.300 nan 0.000 0.520 72 D N 0.829 120.751 120.400 -0.796 0.000 2.084 72 D HA -0.238 4.402 4.640 -0.000 0.000 0.194 72 D C 2.009 178.104 176.300 -0.341 0.000 0.990 72 D CA 1.919 55.531 54.000 -0.647 0.000 0.826 72 D CB -0.350 39.687 40.800 -1.271 0.000 0.971 72 D HN 0.291 nan 8.370 nan 0.000 0.453 73 N N -0.285 118.223 118.700 -0.320 0.000 2.055 73 N HA -0.245 4.495 4.740 -0.000 0.000 0.200 73 N C 1.948 177.456 175.510 -0.004 0.000 1.037 73 N CA 2.178 55.155 53.050 -0.122 0.000 0.881 73 N CB -0.573 37.876 38.487 -0.063 0.000 1.075 73 N HN 0.237 nan 8.380 nan 0.000 0.470 74 L N 0.105 121.389 121.223 0.101 0.000 2.030 74 L HA -0.326 4.014 4.340 -0.000 0.000 0.222 74 L C 2.749 179.731 176.870 0.187 0.000 1.082 74 L CA 1.995 56.972 54.840 0.230 0.000 0.785 74 L CB -0.630 41.584 42.059 0.257 0.000 0.895 74 L HN 0.426 nan 8.230 nan 0.000 0.439 75 R N 0.092 120.539 120.500 -0.088 0.000 2.103 75 R HA -0.206 4.134 4.340 -0.000 0.000 0.242 75 R C 2.431 178.611 176.300 -0.200 0.000 1.142 75 R CA 1.722 57.534 56.100 -0.481 0.000 0.960 75 R CB -0.111 29.669 30.300 -0.866 0.000 0.858 75 R HN 0.351 nan 8.270 nan 0.000 0.439 76 R N -0.786 119.640 120.500 -0.123 0.000 2.073 76 R HA -0.070 4.270 4.340 -0.000 0.000 0.234 76 R C 2.432 178.735 176.300 0.005 0.000 1.134 76 R CA 1.317 57.379 56.100 -0.063 0.000 0.952 76 R CB -0.591 29.675 30.300 -0.057 0.000 0.850 76 R HN 0.398 nan 8.270 nan 0.000 0.433 77 G N 0.367 109.197 108.800 0.050 0.000 2.440 77 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 77 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 77 G C 1.497 176.441 174.900 0.074 0.000 1.154 77 G CA 0.994 46.140 45.100 0.077 0.000 0.767 77 G HN 0.467 nan 8.290 nan 0.000 0.552 78 G N 1.175 110.033 108.800 0.097 0.000 2.459 78 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 78 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 78 G C 1.746 176.695 174.900 0.082 0.000 1.183 78 G CA 0.909 46.022 45.100 0.022 0.000 0.776 78 G HN 0.413 nan 8.290 nan 0.000 0.552 79 I N 0.128 120.732 120.570 0.056 0.000 2.068 79 I HA -0.274 3.896 4.170 -0.000 0.000 0.238 79 I C 3.037 179.202 176.117 0.080 0.000 1.046 79 I CA 1.545 62.882 61.300 0.062 0.000 1.306 79 I CB -0.641 37.363 38.000 0.007 0.000 1.023 79 I HN 0.217 nan 8.210 nan 0.000 0.399 80 Q N 0.370 120.207 119.800 0.062 0.000 1.991 80 Q HA -0.304 4.035 4.340 -0.000 0.000 0.213 80 Q C 2.172 178.218 176.000 0.076 0.000 1.022 80 Q CA 2.479 58.319 55.803 0.061 0.000 0.877 80 Q CB -1.061 27.714 28.738 0.063 0.000 0.970 80 Q HN 0.498 nan 8.270 nan 0.000 0.414 81 F N 0.730 120.655 119.950 -0.041 0.000 2.043 81 F HA -0.336 4.191 4.527 -0.000 0.000 0.297 81 F C 2.265 178.024 175.800 -0.067 0.000 1.118 81 F CA 2.255 60.217 58.000 -0.063 0.000 1.202 81 F CB -0.622 38.307 39.000 -0.119 0.000 0.965 81 F HN 0.146 nan 8.300 nan 0.000 0.482 82 A N 0.044 122.893 122.820 0.049 0.000 1.859 82 A HA -0.273 4.046 4.320 -0.000 0.000 0.217 82 A C 2.112 179.589 177.584 -0.178 0.000 1.198 82 A CA 2.217 54.162 52.037 -0.154 0.000 0.629 82 A CB -1.315 17.651 19.000 -0.056 0.000 0.830 82 A HN 0.542 nan 8.150 nan 0.000 0.446 83 D N -0.918 119.514 120.400 0.053 0.000 2.117 83 D HA -0.099 4.541 4.640 -0.000 0.000 0.197 83 D C 2.116 178.451 176.300 0.059 0.000 0.987 83 D CA 1.841 55.935 54.000 0.155 0.000 0.829 83 D CB -0.574 40.297 40.800 0.119 0.000 0.961 83 D HN 0.428 nan 8.370 nan 0.000 0.460 84 T N 1.487 116.022 114.554 -0.032 0.000 2.635 84 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 84 T C 1.953 176.628 174.700 -0.041 0.000 1.040 84 T CA 1.063 63.142 62.100 -0.035 0.000 1.156 84 T CB -0.025 68.784 68.868 -0.097 0.000 0.863 84 T HN 0.102 nan 8.240 nan 0.000 0.430 85 R N 0.664 121.021 120.500 -0.240 0.000 2.096 85 R HA -0.060 4.280 4.340 -0.000 0.000 0.240 85 R C 2.845 179.167 176.300 0.036 0.000 1.139 85 R CA 1.661 57.657 56.100 -0.174 0.000 0.952 85 R CB -1.383 28.616 30.300 -0.501 0.000 0.854 85 R HN 0.530 nan 8.270 nan 0.000 0.436 86 G N -0.191 108.612 108.800 0.005 0.000 2.442 86 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.219 86 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.219 86 G C 1.366 176.389 174.900 0.204 0.000 1.141 86 G CA 0.581 45.772 45.100 0.153 0.000 0.763 86 G HN 0.333 nan 8.290 nan 0.000 0.554 87 Y N 1.681 122.009 120.300 0.046 0.000 2.263 87 Y HA 0.238 4.788 4.550 -0.000 0.000 0.292 87 Y C 2.739 178.622 175.900 -0.028 0.000 1.130 87 Y CA 0.717 58.826 58.100 0.015 0.000 1.179 87 Y CB -0.183 38.275 38.460 -0.004 0.000 0.998 87 Y HN 0.220 nan 8.280 nan 0.000 0.532 88 A N -2.057 120.751 122.820 -0.021 0.000 2.218 88 A HA 0.160 4.480 4.320 -0.000 0.000 0.209 88 A C 0.084 177.354 177.584 -0.524 0.000 1.168 88 A CA 0.590 52.462 52.037 -0.276 0.000 0.804 88 A CB -0.352 18.521 19.000 -0.210 0.000 0.834 88 A HN 0.505 nan 8.150 nan 0.000 0.482 89 Y N -1.344 118.899 120.300 -0.096 0.000 3.116 89 Y HA 0.283 4.833 4.550 -0.000 0.000 0.246 89 Y C -0.270 175.599 175.900 -0.052 0.000 2.345 89 Y CA -1.001 57.054 58.100 -0.074 0.000 0.907 89 Y CB -0.001 38.419 38.460 -0.067 0.000 1.811 89 Y HN -0.023 nan 8.280 nan 0.000 0.461 90 D N 0.388 120.904 120.400 0.193 0.000 2.398 90 D HA 0.188 4.828 4.640 -0.000 0.000 0.247 90 D C 0.718 177.094 176.300 0.128 0.000 1.227 90 D CA -0.066 53.998 54.000 0.107 0.000 0.980 90 D CB 0.757 41.604 40.800 0.079 0.000 1.106 90 D HN 0.325 nan 8.370 nan 0.000 0.493 91 R N -0.226 120.359 120.500 0.142 0.000 2.161 91 R HA 0.056 4.396 4.340 -0.000 0.000 0.213 91 R C 1.609 178.060 176.300 0.250 0.000 1.055 91 R CA 0.436 56.680 56.100 0.239 0.000 0.996 91 R CB 0.283 30.726 30.300 0.238 0.000 0.901 91 R HN 0.251 nan 8.270 nan 0.000 0.456 92 R N 0.080 120.675 120.500 0.159 0.000 2.323 92 R HA -0.061 4.279 4.340 -0.000 0.000 0.198 92 R C 0.845 177.199 176.300 0.090 0.000 0.988 92 R CA 0.905 57.092 56.100 0.146 0.000 1.041 92 R CB -0.015 30.297 30.300 0.020 0.000 0.926 92 R HN 0.309 nan 8.270 nan 0.000 0.476 93 D N 0.232 120.656 120.400 0.041 0.000 2.234 93 D HA -0.070 4.570 4.640 -0.000 0.000 0.205 93 D C 0.076 176.333 176.300 -0.071 0.000 0.962 93 D CA 0.348 54.325 54.000 -0.039 0.000 0.855 93 D CB 0.408 41.146 40.800 -0.103 0.000 0.951 93 D HN -0.157 nan 8.370 nan 0.000 0.500 94 V N 1.522 121.376 119.914 -0.100 0.000 2.479 94 V HA 0.293 4.413 4.120 -0.000 0.000 0.281 94 V C 0.462 176.529 176.094 -0.046 0.000 1.031 94 V CA 0.444 62.627 62.300 -0.195 0.000 1.038 94 V CB 0.549 32.003 31.823 -0.614 0.000 0.981 94 V HN 0.379 nan 8.190 nan 0.000 0.478 95 T N 1.288 115.824 114.554 -0.029 0.000 2.903 95 T HA 0.560 4.910 4.350 -0.000 0.000 0.299 95 T C 1.111 175.808 174.700 -0.005 0.000 1.093 95 T CA -0.054 62.058 62.100 0.020 0.000 1.002 95 T CB 1.800 70.685 68.868 0.029 0.000 1.127 95 T HN 0.576 nan 8.240 nan 0.000 0.488 96 G N 1.122 109.947 108.800 0.042 0.000 2.459 96 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 96 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 96 G C 1.496 176.220 174.900 -0.292 0.000 1.183 96 G CA 0.566 45.672 45.100 0.009 0.000 0.776 96 G HN 0.744 nan 8.290 nan 0.000 0.552 97 R N 0.913 121.231 120.500 -0.304 0.000 2.154 97 R HA -0.163 4.177 4.340 -0.000 0.000 0.248 97 R C 2.460 178.554 176.300 -0.342 0.000 1.155 97 R CA 2.257 58.060 56.100 -0.495 0.000 0.979 97 R CB -0.542 29.692 30.300 -0.109 0.000 0.869 97 R HN 0.706 nan 8.270 nan 0.000 0.452 98 Q N -0.400 119.281 119.800 -0.200 0.000 2.107 98 Q HA -0.035 4.305 4.340 -0.000 0.000 0.195 98 Q C 2.386 178.263 176.000 -0.204 0.000 0.964 98 Q CA 0.626 56.339 55.803 -0.150 0.000 0.833 98 Q CB -0.203 28.500 28.738 -0.059 0.000 0.910 98 Q HN 0.332 nan 8.270 nan 0.000 0.465 99 L N 1.182 122.301 121.223 -0.174 0.000 2.013 99 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 99 L C 2.733 179.444 176.870 -0.264 0.000 1.073 99 L CA 1.467 56.150 54.840 -0.262 0.000 0.753 99 L CB -0.693 41.304 42.059 -0.103 0.000 0.890 99 L HN 0.422 nan 8.230 nan 0.000 0.432 100 A N 0.073 122.783 122.820 -0.183 0.000 1.873 100 A HA -0.316 4.004 4.320 -0.000 0.000 0.218 100 A C 2.093 179.600 177.584 -0.127 0.000 1.193 100 A CA 2.274 54.249 52.037 -0.103 0.000 0.629 100 A CB -0.890 17.887 19.000 -0.371 0.000 0.826 100 A HN 0.523 nan 8.150 nan 0.000 0.447 101 N N 0.386 118.953 118.700 -0.222 0.000 2.037 101 N HA -0.171 4.569 4.740 -0.000 0.000 0.196 101 N C 1.604 176.996 175.510 -0.197 0.000 1.034 101 N CA 2.211 55.152 53.050 -0.181 0.000 0.861 101 N CB -0.652 37.726 38.487 -0.181 0.000 1.039 101 N HN 0.216 nan 8.380 nan 0.000 0.427 102 V N 0.157 119.871 119.914 -0.332 0.000 2.392 102 V HA -0.229 3.891 4.120 -0.000 0.000 0.249 102 V C 1.966 177.882 176.094 -0.298 0.000 1.059 102 V CA 1.552 63.575 62.300 -0.462 0.000 1.051 102 V CB -0.900 30.369 31.823 -0.923 0.000 0.658 102 V HN 0.263 nan 8.190 nan 0.000 0.455 103 Y N 0.733 120.933 120.300 -0.168 0.000 2.200 103 Y HA -0.068 4.482 4.550 -0.000 0.000 0.290 103 Y C 2.567 178.422 175.900 -0.075 0.000 1.137 103 Y CA 0.746 58.797 58.100 -0.082 0.000 1.163 103 Y CB -1.244 37.201 38.460 -0.025 0.000 0.988 103 Y HN 0.168 nan 8.280 nan 0.000 0.518 104 A N 0.240 123.106 122.820 0.076 0.000 1.873 104 A HA -0.284 4.035 4.320 -0.000 0.000 0.218 104 A C 2.228 179.799 177.584 -0.021 0.000 1.193 104 A CA 2.074 54.111 52.037 0.001 0.000 0.629 104 A CB -0.765 18.214 19.000 -0.035 0.000 0.826 104 A HN 0.434 nan 8.150 nan 0.000 0.447 105 Q N -0.729 119.042 119.800 -0.048 0.000 2.045 105 Q HA -0.185 4.155 4.340 -0.000 0.000 0.206 105 Q C 2.263 178.245 176.000 -0.030 0.000 0.991 105 Q CA 2.246 58.019 55.803 -0.050 0.000 0.851 105 Q CB -1.318 27.371 28.738 -0.081 0.000 0.911 105 Q HN 0.688 nan 8.270 nan 0.000 0.418 106 T N 2.128 116.666 114.554 -0.025 0.000 2.684 106 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 106 T C 2.149 176.835 174.700 -0.022 0.000 1.036 106 T CA 1.057 63.147 62.100 -0.016 0.000 1.148 106 T CB -0.284 68.602 68.868 0.030 0.000 0.863 106 T HN 0.131 nan 8.240 nan 0.000 0.436 107 L N 0.475 121.707 121.223 0.015 0.000 2.056 107 L HA 0.046 4.386 4.340 -0.000 0.000 0.207 107 L C 3.003 179.899 176.870 0.044 0.000 1.078 107 L CA 1.269 56.118 54.840 0.015 0.000 0.749 107 L CB -0.822 41.265 42.059 0.047 0.000 0.901 107 L HN 0.355 nan 8.230 nan 0.000 0.433 108 G N -1.207 107.606 108.800 0.021 0.000 2.432 108 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.219 108 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.219 108 G C 1.551 176.517 174.900 0.111 0.000 1.135 108 G CA 1.289 46.422 45.100 0.056 0.000 0.767 108 G HN 0.273 nan 8.290 nan 0.000 0.550 109 T N 1.204 115.784 114.554 0.043 0.000 2.668 109 T HA -0.016 4.334 4.350 -0.000 0.000 0.258 109 T C 2.364 177.072 174.700 0.013 0.000 1.051 109 T CA 0.880 62.992 62.100 0.021 0.000 1.155 109 T CB -0.223 68.636 68.868 -0.015 0.000 0.864 109 T HN 0.202 nan 8.240 nan 0.000 0.413 110 I N 0.759 121.306 120.570 -0.039 0.000 2.091 110 I HA -0.272 3.898 4.170 -0.000 0.000 0.240 110 I C 2.140 178.266 176.117 0.014 0.000 1.046 110 I CA 1.876 63.119 61.300 -0.094 0.000 1.306 110 I CB -0.446 37.382 38.000 -0.286 0.000 1.018 110 I HN 0.206 nan 8.210 nan 0.000 0.404 111 F N 0.658 120.585 119.950 -0.038 0.000 2.449 111 F HA -0.215 4.312 4.527 -0.000 0.000 0.299 111 F C 2.079 177.893 175.800 0.024 0.000 1.092 111 F CA 1.641 59.659 58.000 0.031 0.000 1.446 111 F CB -0.133 38.915 39.000 0.079 0.000 1.084 111 F HN -0.035 nan 8.300 nan 0.000 0.567 112 T N -1.077 113.464 114.554 -0.021 0.000 3.151 112 T HA -0.008 4.342 4.350 -0.000 0.000 0.239 112 T C 1.211 175.857 174.700 -0.090 0.000 0.979 112 T CA 0.421 62.468 62.100 -0.088 0.000 1.194 112 T CB -0.040 68.856 68.868 0.046 0.000 0.982 112 T HN 0.273 nan 8.240 nan 0.000 0.428 113 E N 1.277 121.450 120.200 -0.045 0.000 2.411 113 E HA 0.212 4.562 4.350 -0.000 0.000 0.204 113 E C 0.043 176.618 176.600 -0.042 0.000 1.059 113 E CA -0.186 56.191 56.400 -0.039 0.000 1.112 113 E CB 0.284 29.971 29.700 -0.022 0.000 1.168 113 E HN 0.363 nan 8.360 nan 0.000 0.445 114 Q N -1.460 118.306 119.800 -0.055 0.000 2.565 114 Q HA 0.504 4.844 4.340 -0.000 0.000 0.294 114 Q C 0.033 176.009 176.000 -0.039 0.000 1.005 114 Q CA 0.003 55.782 55.803 -0.040 0.000 0.771 114 Q CB 1.505 30.220 28.738 -0.039 0.000 1.486 114 Q HN 0.084 nan 8.270 nan 0.000 0.422 115 A N 1.507 124.319 122.820 -0.013 0.000 1.865 115 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 115 A C 0.600 178.181 177.584 -0.005 0.000 1.191 115 A CA 1.620 53.652 52.037 -0.008 0.000 0.623 115 A CB -0.040 18.966 19.000 0.010 0.000 0.826 115 A HN 0.463 nan 8.150 nan 0.000 0.444 116 K N -0.165 120.254 120.400 0.031 0.000 2.427 116 K HA 0.465 4.785 4.320 -0.000 0.000 0.252 116 K C -3.259 173.409 176.600 0.114 0.000 0.931 116 K CA -2.384 53.935 56.287 0.054 0.000 0.793 116 K CB 1.906 34.449 32.500 0.071 0.000 1.211 116 K HN -0.015 nan 8.250 nan 0.000 0.426 117 P HA 0.067 nan 4.420 nan 0.000 0.274 117 P C -1.006 176.503 177.300 0.348 0.000 1.231 117 P CA -0.278 62.973 63.100 0.251 0.000 0.790 117 P CB 0.205 32.122 31.700 0.362 0.000 0.951 118 Y N 1.048 121.449 120.300 0.168 0.000 2.496 118 Y HA 0.015 4.565 4.550 -0.000 0.000 0.334 118 Y C 1.199 177.168 175.900 0.115 0.000 1.080 118 Y CA -0.304 57.872 58.100 0.126 0.000 1.355 118 Y CB -0.363 38.177 38.460 0.132 0.000 1.193 118 Y HN 0.408 nan 8.280 nan 0.000 0.523 119 E N 3.807 124.091 120.200 0.141 0.000 1.999 119 E HA 0.300 4.650 4.350 -0.000 0.000 0.296 119 E C -0.478 176.187 176.600 0.107 0.000 1.187 119 E CA -0.264 56.175 56.400 0.065 0.000 1.229 119 E CB -0.182 29.529 29.700 0.019 0.000 1.131 119 E HN 0.368 nan 8.360 nan 0.000 0.478 120 V N -1.376 118.639 119.914 0.169 0.000 3.159 120 V HA 0.609 4.729 4.120 -0.000 0.000 0.308 120 V C -0.914 175.260 176.094 0.133 0.000 1.190 120 V CA -1.087 61.309 62.300 0.160 0.000 1.037 120 V CB 2.532 34.477 31.823 0.204 0.000 1.060 120 V HN 0.311 nan 8.190 nan 0.000 0.437 121 E N 1.179 121.393 120.200 0.023 0.000 2.287 121 E HA 0.644 4.994 4.350 -0.000 0.000 0.274 121 E C -1.907 174.595 176.600 -0.164 0.000 0.896 121 E CA -0.599 55.786 56.400 -0.025 0.000 0.788 121 E CB 1.962 31.666 29.700 0.005 0.000 1.244 121 E HN 0.697 nan 8.360 nan 0.000 0.408 122 L N 1.740 122.841 121.223 -0.204 0.000 2.347 122 L HA 0.653 4.993 4.340 -0.000 0.000 0.268 122 L C -0.562 176.156 176.870 -0.254 0.000 1.019 122 L CA -1.002 53.612 54.840 -0.377 0.000 0.806 122 L CB 1.598 43.364 42.059 -0.487 0.000 1.339 122 L HN 0.682 nan 8.230 nan 0.000 0.463 123 C N 0.677 119.797 119.300 -0.301 0.000 2.887 123 C HA 0.616 5.076 4.460 -0.000 0.000 0.379 123 C C -1.135 173.865 174.990 0.016 0.000 1.064 123 C CA -0.563 58.413 59.018 -0.070 0.000 1.282 123 C CB 0.098 27.842 27.740 0.005 0.000 1.749 123 C HN 0.427 nan 8.230 nan 0.000 0.489 124 V N 6.000 126.006 119.914 0.155 0.000 2.364 124 V HA 0.706 4.826 4.120 -0.000 0.000 0.272 124 V C 0.801 177.099 176.094 0.341 0.000 1.036 124 V CA 0.275 62.733 62.300 0.263 0.000 0.880 124 V CB 1.218 33.200 31.823 0.266 0.000 0.991 124 V HN 1.085 nan 8.190 nan 0.000 0.460 125 A N 4.648 127.697 122.820 0.382 0.000 2.304 125 A HA 0.760 5.080 4.320 -0.000 0.000 0.323 125 A C -0.309 177.448 177.584 0.289 0.000 1.195 125 A CA -0.573 51.654 52.037 0.318 0.000 0.826 125 A CB 1.002 20.178 19.000 0.294 0.000 1.184 125 A HN 0.813 nan 8.150 nan 0.000 0.496 126 E N 1.907 122.235 120.200 0.213 0.000 2.212 126 E HA 0.620 4.969 4.350 -0.000 0.000 0.268 126 E C -1.612 175.049 176.600 0.101 0.000 0.902 126 E CA -0.516 55.986 56.400 0.170 0.000 0.779 126 E CB 1.841 31.648 29.700 0.177 0.000 1.172 126 E HN 0.405 nan 8.360 nan 0.000 0.409 127 V N 2.576 122.535 119.914 0.075 0.000 2.628 127 V HA 0.546 4.666 4.120 -0.000 0.000 0.306 127 V C 0.067 176.155 176.094 -0.010 0.000 1.045 127 V CA -0.660 61.658 62.300 0.031 0.000 0.905 127 V CB 1.595 33.447 31.823 0.048 0.000 0.997 127 V HN 0.929 nan 8.190 nan 0.000 0.436 128 A N 2.846 125.664 122.820 -0.002 0.000 2.507 128 A HA 0.295 4.615 4.320 -0.000 0.000 0.235 128 A C 0.126 177.721 177.584 0.017 0.000 1.070 128 A CA 0.223 52.272 52.037 0.020 0.000 0.768 128 A CB -0.313 18.702 19.000 0.026 0.000 1.011 128 A HN 0.955 nan 8.150 nan 0.000 0.502 129 H N -0.837 118.279 119.070 0.077 0.000 2.801 129 H HA 0.117 4.673 4.556 -0.000 0.000 0.377 129 H C 0.850 176.247 175.328 0.114 0.000 1.304 129 H CA 1.434 57.548 56.048 0.110 0.000 1.451 129 H CB 0.087 29.912 29.762 0.106 0.000 1.474 129 H HN 0.752 nan 8.280 nan 0.000 0.620 130 Y N 0.586 120.995 120.300 0.180 0.000 2.181 130 Y HA -0.177 4.373 4.550 -0.000 0.000 0.288 130 Y C 2.275 178.223 175.900 0.080 0.000 1.146 130 Y CA 1.978 60.138 58.100 0.100 0.000 1.164 130 Y CB -0.563 37.949 38.460 0.087 0.000 0.982 130 Y HN 0.691 nan 8.280 nan 0.000 0.515 131 G N 0.215 109.074 108.800 0.098 0.000 2.394 131 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.215 131 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.215 131 G C 0.388 175.258 174.900 -0.050 0.000 1.165 131 G CA 0.513 45.601 45.100 -0.021 0.000 0.784 131 G HN 0.558 nan 8.290 nan 0.000 0.535 132 E N 0.599 120.810 120.200 0.019 0.000 2.345 132 E HA 0.420 4.769 4.350 -0.000 0.000 0.259 132 E C -0.896 175.702 176.600 -0.003 0.000 1.117 132 E CA -0.487 55.922 56.400 0.015 0.000 0.913 132 E CB 0.805 30.537 29.700 0.053 0.000 1.057 132 E HN 0.093 nan 8.360 nan 0.000 0.432 133 T N -0.539 114.009 114.554 -0.010 0.000 2.786 133 T HA 0.505 4.855 4.350 -0.000 0.000 0.283 133 T C -0.500 174.196 174.700 -0.006 0.000 0.992 133 T CA -0.976 61.111 62.100 -0.021 0.000 0.954 133 T CB 1.277 70.124 68.868 -0.035 0.000 0.934 133 T HN 0.577 nan 8.240 nan 0.000 0.440 134 K N 2.538 122.935 120.400 -0.005 0.000 2.532 134 K HA 0.456 4.776 4.320 -0.000 0.000 0.265 134 K C -0.802 175.788 176.600 -0.017 0.000 0.948 134 K CA -0.969 55.318 56.287 -0.000 0.000 0.842 134 K CB 2.196 34.711 32.500 0.025 0.000 1.392 134 K HN 0.605 nan 8.250 nan 0.000 0.436 135 R N 2.386 122.871 120.500 -0.024 0.000 2.491 135 R HA 0.204 4.544 4.340 -0.000 0.000 0.283 135 R C -2.252 174.023 176.300 -0.042 0.000 1.072 135 R CA -1.529 54.546 56.100 -0.043 0.000 1.048 135 R CB 0.261 30.528 30.300 -0.055 0.000 0.983 135 R HN 0.378 nan 8.270 nan 0.000 0.450 136 P HA 0.002 nan 4.420 nan 0.000 0.271 136 P C -1.019 176.240 177.300 -0.068 0.000 1.216 136 P CA 0.088 63.162 63.100 -0.043 0.000 0.776 136 P CB 0.660 32.330 31.700 -0.052 0.000 0.881 137 E N 1.920 122.094 120.200 -0.044 0.000 2.179 137 E HA 0.511 4.861 4.350 -0.000 0.000 0.275 137 E C -0.695 175.809 176.600 -0.159 0.000 0.945 137 E CA -0.671 55.651 56.400 -0.130 0.000 0.792 137 E CB 1.261 30.942 29.700 -0.031 0.000 1.125 137 E HN 0.306 nan 8.360 nan 0.000 0.397 138 L N 3.117 124.134 121.223 -0.344 0.000 2.341 138 L HA 0.499 4.839 4.340 -0.000 0.000 0.278 138 L C -1.193 175.410 176.870 -0.444 0.000 1.005 138 L CA -0.910 53.782 54.840 -0.246 0.000 0.818 138 L CB 0.877 42.825 42.059 -0.186 0.000 1.259 138 L HN 0.548 nan 8.230 nan 0.000 0.418 139 Y N 2.003 122.299 120.300 -0.006 0.000 2.391 139 Y HA 0.489 5.039 4.550 -0.000 0.000 0.341 139 Y C -0.157 175.725 175.900 -0.030 0.000 0.965 139 Y CA -0.718 57.373 58.100 -0.015 0.000 1.067 139 Y CB 2.115 40.583 38.460 0.013 0.000 1.199 139 Y HN 0.419 nan 8.280 nan 0.000 0.450 140 R N 4.551 125.101 120.500 0.082 0.000 2.310 140 R HA 0.527 4.867 4.340 -0.000 0.000 0.316 140 R C -1.913 174.386 176.300 -0.002 0.000 1.004 140 R CA -0.664 55.441 56.100 0.008 0.000 0.900 140 R CB 0.302 30.578 30.300 -0.040 0.000 1.152 140 R HN 0.724 nan 8.270 nan 0.000 0.513 141 I N 4.025 124.585 120.570 -0.017 0.000 2.315 141 I HA 0.180 4.350 4.170 -0.000 0.000 0.291 141 I C 0.942 177.014 176.117 -0.076 0.000 1.006 141 I CA -0.163 61.114 61.300 -0.039 0.000 1.265 141 I CB 1.814 39.809 38.000 -0.007 0.000 1.387 141 I HN 0.553 nan 8.210 nan 0.000 0.475 142 T N 1.795 116.269 114.554 -0.134 0.000 2.897 142 T HA 0.283 4.633 4.350 -0.000 0.000 0.278 142 T C 1.123 175.673 174.700 -0.250 0.000 0.981 142 T CA -0.401 61.588 62.100 -0.184 0.000 0.973 142 T CB 0.505 69.168 68.868 -0.342 0.000 1.092 142 T HN 0.559 nan 8.240 nan 0.000 0.543 143 Y N 0.180 120.435 120.300 -0.075 0.000 2.556 143 Y HA 0.038 4.588 4.550 -0.000 0.000 0.290 143 Y C 1.260 177.046 175.900 -0.190 0.000 1.149 143 Y CA 0.813 58.886 58.100 -0.046 0.000 1.329 143 Y CB -1.109 37.370 38.460 0.031 0.000 0.975 143 Y HN 0.649 nan 8.280 nan 0.000 0.561 144 D N -1.398 118.539 120.400 -0.771 0.000 2.398 144 D HA 0.250 4.890 4.640 -0.000 0.000 0.210 144 D C 1.727 177.756 176.300 -0.452 0.000 1.094 144 D CA 0.257 53.683 54.000 -0.957 0.000 0.839 144 D CB 0.134 40.154 40.800 -1.301 0.000 0.963 144 D HN 0.415 nan 8.370 nan 0.000 0.506 145 G N -0.317 108.314 108.800 -0.283 0.000 2.159 145 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.227 145 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.227 145 G C 0.130 174.937 174.900 -0.155 0.000 0.986 145 G CA 0.028 45.037 45.100 -0.152 0.000 0.651 145 G HN 0.327 nan 8.290 nan 0.000 0.523 146 S N 0.491 116.056 115.700 -0.225 0.000 2.474 146 S HA 0.626 5.096 4.470 -0.000 0.000 0.276 146 S C 0.234 174.762 174.600 -0.120 0.000 1.227 146 S CA -0.168 57.926 58.200 -0.176 0.000 1.050 146 S CB 1.242 64.306 63.200 -0.227 0.000 0.939 146 S HN 0.631 nan 8.310 nan 0.000 0.490 147 I N 2.712 123.242 120.570 -0.067 0.000 2.693 147 I HA 0.843 5.013 4.170 -0.000 0.000 0.303 147 I C -0.710 175.410 176.117 0.005 0.000 1.025 147 I CA -0.664 60.628 61.300 -0.014 0.000 1.086 147 I CB 1.623 39.632 38.000 0.014 0.000 1.268 147 I HN 0.670 nan 8.210 nan 0.000 0.440 148 A N 4.581 127.422 122.820 0.036 0.000 2.594 148 A HA 0.561 4.881 4.320 -0.000 0.000 0.296 148 A C -2.144 175.430 177.584 -0.016 0.000 1.061 148 A CA -0.678 51.362 52.037 0.005 0.000 0.689 148 A CB 1.437 20.410 19.000 -0.046 0.000 1.280 148 A HN 0.702 nan 8.150 nan 0.000 0.406 149 D N 1.125 121.462 120.400 -0.106 0.000 2.408 149 D HA 0.583 5.223 4.640 -0.000 0.000 0.243 149 D C -0.791 175.352 176.300 -0.261 0.000 1.075 149 D CA -0.330 53.483 54.000 -0.312 0.000 0.832 149 D CB 1.427 41.867 40.800 -0.600 0.000 1.162 149 D HN 0.295 nan 8.370 nan 0.000 0.515 150 E N 2.630 122.664 120.200 -0.277 0.000 2.151 150 E HA 0.337 4.687 4.350 -0.000 0.000 0.275 150 E C -1.782 174.643 176.600 -0.290 0.000 0.936 150 E CA -1.899 54.338 56.400 -0.271 0.000 0.777 150 E CB 1.945 31.450 29.700 -0.326 0.000 1.108 150 E HN 0.170 nan 8.360 nan 0.000 0.401 151 P HA -0.124 nan 4.420 nan 0.000 0.216 151 P C 0.258 177.308 177.300 -0.417 0.000 1.153 151 P CA 1.402 64.279 63.100 -0.371 0.000 0.848 151 P CB 0.258 31.681 31.700 -0.461 0.000 0.787 152 H N -2.193 116.782 119.070 -0.159 0.000 2.439 152 H HA 0.292 4.848 4.556 -0.000 0.000 0.299 152 H C 0.619 175.870 175.328 -0.129 0.000 1.033 152 H CA 0.441 56.444 56.048 -0.075 0.000 1.348 152 H CB -0.076 29.697 29.762 0.017 0.000 1.449 152 H HN 0.178 nan 8.280 nan 0.000 0.544 153 F N -2.341 117.495 119.950 -0.189 0.000 2.713 153 F HA 0.651 5.178 4.527 -0.000 0.000 0.311 153 F C -1.769 173.947 175.800 -0.139 0.000 1.141 153 F CA -1.521 56.350 58.000 -0.214 0.000 0.939 153 F CB 1.202 40.002 39.000 -0.332 0.000 1.325 153 F HN -0.305 nan 8.300 nan 0.000 0.453 154 V N 1.960 121.909 119.914 0.058 0.000 2.876 154 V HA 0.780 4.900 4.120 -0.000 0.000 0.312 154 V C -1.070 175.090 176.094 0.109 0.000 1.085 154 V CA -0.847 61.457 62.300 0.007 0.000 0.945 154 V CB 2.155 33.964 31.823 -0.024 0.000 1.017 154 V HN 0.810 nan 8.190 nan 0.000 0.428 155 V N 4.901 124.866 119.914 0.085 0.000 2.656 155 V HA 0.623 4.743 4.120 -0.000 0.000 0.307 155 V C -0.405 175.707 176.094 0.031 0.000 1.051 155 V CA -0.414 61.930 62.300 0.074 0.000 0.893 155 V CB 1.909 33.792 31.823 0.099 0.000 0.999 155 V HN 0.854 nan 8.190 nan 0.000 0.426 156 M N 2.546 122.155 119.600 0.015 0.000 2.518 156 M HA 0.759 5.239 4.480 -0.000 0.000 0.300 156 M C 0.228 176.524 176.300 -0.006 0.000 1.175 156 M CA -0.085 55.210 55.300 -0.008 0.000 0.890 156 M CB 2.441 35.014 32.600 -0.046 0.000 1.710 156 M HN 1.012 nan 8.290 nan 0.000 0.453 157 G N 1.179 109.979 108.800 -0.000 0.000 2.787 157 G HA2 0.263 4.222 3.960 -0.000 0.000 0.685 157 G HA3 0.263 4.222 3.960 -0.000 0.000 0.685 157 G C 0.096 175.004 174.900 0.014 0.000 1.437 157 G CA -0.179 44.924 45.100 0.006 0.000 0.872 157 G HN 1.595 nan 8.290 nan 0.000 0.566 158 G N -0.775 108.036 108.800 0.017 0.000 2.578 158 G HA2 0.257 4.217 3.960 -0.000 0.000 0.275 158 G HA3 0.257 4.217 3.960 -0.000 0.000 0.275 158 G C 0.875 175.785 174.900 0.017 0.000 1.271 158 G CA 1.428 46.538 45.100 0.017 0.000 0.941 158 G HN 2.905 nan 8.290 nan 0.000 0.564 159 T N -1.973 112.590 114.554 0.015 0.000 2.747 159 T HA 0.557 4.907 4.350 -0.000 0.000 0.301 159 T C 1.568 176.278 174.700 0.017 0.000 0.952 159 T CA 0.853 62.962 62.100 0.015 0.000 0.983 159 T CB 0.801 69.676 68.868 0.012 0.000 0.930 159 T HN 1.546 nan 8.240 nan 0.000 0.494 160 T N 1.566 116.133 114.554 0.022 0.000 2.978 160 T HA 0.027 4.377 4.350 -0.000 0.000 0.262 160 T C 1.450 176.168 174.700 0.031 0.000 1.063 160 T CA 0.369 62.485 62.100 0.028 0.000 1.140 160 T CB -0.195 68.692 68.868 0.032 0.000 0.886 160 T HN 0.584 nan 8.240 nan 0.000 0.470 161 E N 2.598 122.813 120.200 0.026 0.000 2.049 161 E HA -0.059 4.291 4.350 -0.000 0.000 0.198 161 E C -0.490 176.122 176.600 0.020 0.000 1.007 161 E CA 1.617 58.033 56.400 0.026 0.000 0.809 161 E CB -1.642 28.070 29.700 0.020 0.000 0.749 161 E HN 0.466 nan 8.360 nan 0.000 0.450 162 P HA -0.067 nan 4.420 nan 0.000 0.221 162 P C 0.977 178.272 177.300 -0.008 0.000 1.150 162 P CA 1.070 64.171 63.100 0.002 0.000 0.800 162 P CB 0.071 31.771 31.700 0.000 0.000 0.787 163 I N -0.873 119.693 120.570 -0.005 0.000 2.400 163 I HA -0.084 4.086 4.170 -0.000 0.000 0.248 163 I C 2.351 178.443 176.117 -0.042 0.000 1.109 163 I CA 1.002 62.288 61.300 -0.024 0.000 1.425 163 I CB -0.914 37.080 38.000 -0.010 0.000 1.094 163 I HN -0.131 nan 8.210 nan 0.000 0.425 164 A N 1.453 124.284 122.820 0.018 0.000 1.933 164 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 164 A C 2.034 179.627 177.584 0.015 0.000 1.175 164 A CA 1.902 53.990 52.037 0.084 0.000 0.628 164 A CB -0.669 18.433 19.000 0.170 0.000 0.814 164 A HN 0.405 nan 8.150 nan 0.000 0.444 165 N N 0.691 119.394 118.700 0.004 0.000 2.084 165 N HA -0.109 4.631 4.740 -0.000 0.000 0.190 165 N C 1.904 177.383 175.510 -0.052 0.000 1.030 165 N CA 1.706 54.752 53.050 -0.008 0.000 0.849 165 N CB -0.721 37.765 38.487 -0.002 0.000 1.012 165 N HN 0.464 nan 8.380 nan 0.000 0.423 166 A N 1.506 124.283 122.820 -0.072 0.000 1.858 166 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 166 A C 2.401 179.899 177.584 -0.143 0.000 1.190 166 A CA 1.033 53.019 52.037 -0.086 0.000 0.617 166 A CB -0.924 18.032 19.000 -0.074 0.000 0.827 166 A HN 0.207 nan 8.150 nan 0.000 0.443 167 L N -0.747 120.316 121.223 -0.267 0.000 1.956 167 L HA -0.310 4.030 4.340 -0.000 0.000 0.216 167 L C 2.614 179.258 176.870 -0.378 0.000 1.073 167 L CA 2.238 56.779 54.840 -0.498 0.000 0.762 167 L CB -0.639 40.721 42.059 -1.164 0.000 0.889 167 L HN 0.381 nan 8.230 nan 0.000 0.433 168 K N 0.057 120.281 120.400 -0.294 0.000 2.044 168 K HA -0.280 4.040 4.320 -0.000 0.000 0.224 168 K C 1.764 178.358 176.600 -0.011 0.000 1.056 168 K CA 2.550 58.813 56.287 -0.040 0.000 0.962 168 K CB -0.317 32.209 32.500 0.044 0.000 0.730 168 K HN 0.563 nan 8.250 nan 0.000 0.453 169 E N -0.200 119.983 120.200 -0.027 0.000 2.489 169 E HA -0.026 4.324 4.350 -0.000 0.000 0.193 169 E C 0.832 177.422 176.600 -0.017 0.000 1.057 169 E CA 0.825 57.217 56.400 -0.013 0.000 0.866 169 E CB 0.421 30.112 29.700 -0.015 0.000 0.916 169 E HN 0.202 nan 8.360 nan 0.000 0.500 170 S N -0.364 115.322 115.700 -0.023 0.000 2.749 170 S HA 0.112 4.582 4.470 -0.000 0.000 0.246 170 S C -0.528 174.082 174.600 0.017 0.000 1.023 170 S CA -0.867 57.322 58.200 -0.019 0.000 1.012 170 S CB -0.226 62.953 63.200 -0.035 0.000 0.942 170 S HN 0.366 nan 8.310 nan 0.000 0.531 171 Y N 2.110 122.342 120.300 -0.114 0.000 2.338 171 Y HA 0.707 5.257 4.550 -0.000 0.000 0.328 171 Y C -0.365 175.504 175.900 -0.052 0.000 0.965 171 Y CA -0.948 57.093 58.100 -0.098 0.000 1.208 171 Y CB 0.880 39.242 38.460 -0.164 0.000 1.132 171 Y HN 0.346 nan 8.280 nan 0.000 0.469 172 A N 5.668 128.175 122.820 -0.522 0.000 2.325 172 A HA 0.560 4.880 4.320 -0.000 0.000 0.333 172 A C -0.469 176.598 177.584 -0.862 0.000 1.155 172 A CA -0.822 50.903 52.037 -0.519 0.000 0.814 172 A CB 0.616 19.472 19.000 -0.241 0.000 1.206 172 A HN 0.857 nan 8.150 nan 0.000 0.482 173 E N 0.560 120.432 120.200 -0.546 0.000 2.405 173 E HA 0.240 4.590 4.350 -0.000 0.000 0.253 173 E C -0.281 176.239 176.600 -0.133 0.000 1.257 173 E CA -0.312 55.905 56.400 -0.305 0.000 0.960 173 E CB 0.139 29.878 29.700 0.064 0.000 1.077 173 E HN 0.688 nan 8.360 nan 0.000 0.512 174 N N -0.918 117.768 118.700 -0.023 0.000 2.696 174 N HA -0.266 4.473 4.740 -0.000 0.000 0.249 174 N C -0.734 174.779 175.510 0.004 0.000 1.090 174 N CA 0.125 53.172 53.050 -0.006 0.000 0.716 174 N CB -0.809 37.667 38.487 -0.019 0.000 1.020 174 N HN 0.618 nan 8.380 nan 0.000 0.548 175 A N 0.230 123.057 122.820 0.012 0.000 2.406 175 A HA 0.415 4.735 4.320 -0.000 0.000 0.243 175 A C 0.885 178.536 177.584 0.111 0.000 1.082 175 A CA 0.227 52.277 52.037 0.023 0.000 0.786 175 A CB 0.603 19.593 19.000 -0.017 0.000 1.029 175 A HN 0.349 nan 8.150 nan 0.000 0.495 176 S N -0.292 115.447 115.700 0.065 0.000 2.580 176 S HA 0.100 4.570 4.470 -0.000 0.000 0.266 176 S C 1.260 175.905 174.600 0.075 0.000 1.354 176 S CA 0.147 58.399 58.200 0.086 0.000 1.008 176 S CB 0.100 63.319 63.200 0.031 0.000 0.898 176 S HN 1.218 nan 8.310 nan 0.000 0.555 177 L N 3.633 124.891 121.223 0.057 0.000 1.989 177 L HA -0.002 4.338 4.340 -0.000 0.000 0.211 177 L C 2.730 179.491 176.870 -0.180 0.000 1.071 177 L CA 2.837 57.547 54.840 -0.217 0.000 0.749 177 L CB -1.586 40.395 42.059 -0.130 0.000 0.890 177 L HN 0.967 nan 8.230 nan 0.000 0.431 178 T N -1.319 113.186 114.554 -0.081 0.000 2.720 178 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 178 T C 1.553 176.217 174.700 -0.059 0.000 1.037 178 T CA 1.826 63.887 62.100 -0.065 0.000 1.144 178 T CB -0.369 68.479 68.868 -0.034 0.000 0.864 178 T HN 0.484 nan 8.240 nan 0.000 0.444 179 D N 0.653 121.027 120.400 -0.044 0.000 2.117 179 D HA 0.045 4.685 4.640 -0.000 0.000 0.197 179 D C 2.309 178.581 176.300 -0.046 0.000 0.987 179 D CA 1.266 55.245 54.000 -0.036 0.000 0.829 179 D CB -0.495 40.290 40.800 -0.025 0.000 0.961 179 D HN 0.501 nan 8.370 nan 0.000 0.460 180 A N 0.266 123.045 122.820 -0.067 0.000 1.933 180 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 180 A C 2.046 179.576 177.584 -0.091 0.000 1.175 180 A CA 0.908 52.900 52.037 -0.075 0.000 0.628 180 A CB -0.679 18.221 19.000 -0.167 0.000 0.814 180 A HN 0.253 nan 8.150 nan 0.000 0.444 181 L N 0.129 121.282 121.223 -0.117 0.000 2.046 181 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 181 L C 2.481 179.318 176.870 -0.055 0.000 1.077 181 L CA 1.877 56.664 54.840 -0.090 0.000 0.747 181 L CB -0.683 41.323 42.059 -0.089 0.000 0.896 181 L HN 0.368 nan 8.230 nan 0.000 0.432 182 R N -0.462 120.010 120.500 -0.047 0.000 2.070 182 R HA -0.139 4.201 4.340 -0.000 0.000 0.233 182 R C 2.293 178.573 176.300 -0.033 0.000 1.137 182 R CA 1.927 58.005 56.100 -0.035 0.000 0.945 182 R CB -0.737 29.545 30.300 -0.031 0.000 0.845 182 R HN 0.371 nan 8.270 nan 0.000 0.430 183 I N 1.117 121.668 120.570 -0.031 0.000 2.145 183 I HA -0.347 3.823 4.170 -0.000 0.000 0.244 183 I C 2.707 178.801 176.117 -0.039 0.000 1.075 183 I CA 1.696 62.980 61.300 -0.027 0.000 1.332 183 I CB -0.510 37.489 38.000 -0.001 0.000 1.033 183 I HN 0.247 nan 8.210 nan 0.000 0.410 184 A N 0.085 122.883 122.820 -0.038 0.000 1.897 184 A HA -0.094 4.226 4.320 -0.000 0.000 0.215 184 A C 2.419 179.981 177.584 -0.035 0.000 1.181 184 A CA 1.440 53.451 52.037 -0.043 0.000 0.620 184 A CB -0.843 18.135 19.000 -0.037 0.000 0.821 184 A HN 0.230 nan 8.150 nan 0.000 0.443 185 V N -0.056 119.841 119.914 -0.030 0.000 2.358 185 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 185 V C 3.042 179.122 176.094 -0.023 0.000 1.047 185 V CA 1.761 64.048 62.300 -0.022 0.000 1.035 185 V CB -1.163 30.648 31.823 -0.019 0.000 0.658 185 V HN 0.608 nan 8.190 nan 0.000 0.452 186 A N 0.330 123.133 122.820 -0.028 0.000 1.865 186 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 186 A C 2.469 180.033 177.584 -0.033 0.000 1.191 186 A CA 2.322 54.342 52.037 -0.028 0.000 0.623 186 A CB -1.046 17.936 19.000 -0.030 0.000 0.826 186 A HN 0.591 nan 8.150 nan 0.000 0.444 187 A N -0.664 122.128 122.820 -0.047 0.000 1.986 187 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 187 A C 2.181 179.741 177.584 -0.041 0.000 1.171 187 A CA 1.693 53.694 52.037 -0.060 0.000 0.640 187 A CB -0.610 18.329 19.000 -0.100 0.000 0.811 187 A HN 0.501 nan 8.150 nan 0.000 0.451 188 L N -1.081 120.124 121.223 -0.030 0.000 2.156 188 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 188 L C 2.800 179.663 176.870 -0.011 0.000 1.095 188 L CA 0.928 55.758 54.840 -0.016 0.000 0.770 188 L CB -0.391 41.663 42.059 -0.008 0.000 0.914 188 L HN 0.395 nan 8.230 nan 0.000 0.439 189 R N 0.444 120.936 120.500 -0.014 0.000 2.122 189 R HA -0.168 4.172 4.340 -0.000 0.000 0.236 189 R C 1.368 177.663 176.300 -0.009 0.000 1.129 189 R CA 1.222 57.315 56.100 -0.010 0.000 0.925 189 R CB -1.014 29.278 30.300 -0.012 0.000 0.850 189 R HN 0.341 nan 8.270 nan 0.000 0.431 206 A N 0.600 123.422 122.820 0.005 0.000 2.635 206 A HA 0.708 5.028 4.320 -0.000 0.000 0.279 206 A C 1.074 178.663 177.584 0.008 0.000 1.122 206 A CA 0.849 52.889 52.037 0.006 0.000 0.965 206 A CB 0.240 19.242 19.000 0.004 0.000 1.221 206 A HN 1.329 nan 8.150 nan 0.000 0.566 207 S N -0.096 115.609 115.700 0.008 0.000 2.663 207 S HA 0.534 5.004 4.470 -0.000 0.000 0.243 207 S C 0.009 174.619 174.600 0.016 0.000 1.009 207 S CA -0.273 57.933 58.200 0.010 0.000 0.988 207 S CB -0.076 63.129 63.200 0.007 0.000 0.896 207 S HN 0.331 nan 8.310 nan 0.000 0.502 208 L N 1.452 122.686 121.223 0.019 0.000 2.333 208 L HA 0.580 4.920 4.340 -0.000 0.000 0.269 208 L C -0.202 176.690 176.870 0.037 0.000 1.010 208 L CA -0.510 54.346 54.840 0.026 0.000 0.818 208 L CB 2.041 44.112 42.059 0.020 0.000 1.306 208 L HN 0.154 nan 8.230 nan 0.000 0.430 209 E N 1.481 121.712 120.200 0.051 0.000 2.158 209 E HA 0.523 4.873 4.350 -0.000 0.000 0.271 209 E C -1.474 175.171 176.600 0.076 0.000 0.911 209 E CA -0.479 55.962 56.400 0.069 0.000 0.767 209 E CB 2.713 32.466 29.700 0.089 0.000 1.120 209 E HN 0.183 nan 8.360 nan 0.000 0.405 210 V N 1.872 121.825 119.914 0.064 0.000 2.709 210 V HA 0.799 4.918 4.120 -0.000 0.000 0.308 210 V C -0.544 175.577 176.094 0.045 0.000 1.062 210 V CA -0.546 61.791 62.300 0.061 0.000 0.901 210 V CB 1.697 33.532 31.823 0.021 0.000 1.003 210 V HN 0.800 nan 8.190 nan 0.000 0.425 211 A N 3.633 126.501 122.820 0.079 0.000 2.609 211 A HA 1.009 5.329 4.320 -0.000 0.000 0.291 211 A C -1.137 176.483 177.584 0.061 0.000 1.096 211 A CA -0.378 51.629 52.037 -0.050 0.000 0.684 211 A CB 2.311 21.162 19.000 -0.247 0.000 1.282 211 A HN 1.808 nan 8.150 nan 0.000 0.412 212 V N -1.748 118.134 119.914 -0.053 0.000 2.971 212 V HA 0.798 4.918 4.120 -0.000 0.000 0.309 212 V C -1.550 174.613 176.094 0.115 0.000 1.130 212 V CA -0.909 61.454 62.300 0.105 0.000 0.964 212 V CB 1.559 33.452 31.823 0.117 0.000 1.029 212 V HN 0.738 nan 8.190 nan 0.000 0.427 213 L N 3.228 124.587 121.223 0.226 0.000 2.259 213 L HA 0.552 4.892 4.340 -0.000 0.000 0.288 213 L C -0.056 176.901 176.870 0.145 0.000 1.051 213 L CA 0.441 55.418 54.840 0.228 0.000 0.824 213 L CB 0.439 42.656 42.059 0.263 0.000 1.206 213 L HN 0.823 nan 8.230 nan 0.000 0.429 214 D N 2.679 123.152 120.400 0.121 0.000 2.380 214 D HA 0.311 4.951 4.640 -0.000 0.000 0.230 214 D C 0.900 177.248 176.300 0.081 0.000 1.154 214 D CA -0.124 53.932 54.000 0.094 0.000 0.859 214 D CB 1.658 42.517 40.800 0.098 0.000 1.045 214 D HN 0.582 nan 8.370 nan 0.000 0.495 215 A N 4.133 126.971 122.820 0.031 0.000 2.216 215 A HA -0.175 4.145 4.320 -0.000 0.000 0.214 215 A C 1.850 179.490 177.584 0.092 0.000 1.160 215 A CA 0.704 52.766 52.037 0.042 0.000 0.725 215 A CB -0.230 18.757 19.000 -0.023 0.000 0.784 215 A HN 0.507 nan 8.150 nan 0.000 0.472 216 N N -0.009 118.755 118.700 0.107 0.000 2.333 216 N HA -0.010 4.730 4.740 -0.000 0.000 0.178 216 N C 0.592 176.314 175.510 0.352 0.000 1.018 216 N CA 0.259 53.413 53.050 0.174 0.000 0.882 216 N CB -0.155 38.398 38.487 0.110 0.000 0.984 216 N HN 0.445 nan 8.380 nan 0.000 0.434 217 R N 0.678 121.308 120.500 0.216 0.000 2.570 217 R HA 0.047 4.387 4.340 -0.000 0.000 0.277 217 R C -1.543 174.825 176.300 0.114 0.000 1.039 217 R CA -1.103 55.075 56.100 0.130 0.000 1.065 217 R CB 0.354 30.704 30.300 0.083 0.000 0.964 217 R HN 0.197 nan 8.270 nan 0.000 0.428 218 P HA -0.147 nan 4.420 nan 0.000 0.215 218 P C 0.707 177.958 177.300 -0.081 0.000 1.157 218 P CA 1.352 64.178 63.100 -0.457 0.000 0.863 218 P CB 0.261 31.610 31.700 -0.584 0.000 0.787 219 R N -1.843 118.637 120.500 -0.033 0.000 2.207 219 R HA 0.213 4.553 4.340 -0.000 0.000 0.184 219 R C 0.454 176.776 176.300 0.035 0.000 1.280 219 R CA -0.117 55.997 56.100 0.024 0.000 1.166 219 R CB 0.514 30.811 30.300 -0.005 0.000 1.116 219 R HN -0.116 nan 8.270 nan 0.000 0.494 220 R N 0.966 121.479 120.500 0.023 0.000 2.248 220 R HA 0.227 4.567 4.340 -0.000 0.000 0.328 220 R C -0.002 176.353 176.300 0.093 0.000 1.067 220 R CA 0.270 56.399 56.100 0.048 0.000 0.924 220 R CB 1.607 31.935 30.300 0.045 0.000 1.013 220 R HN 0.383 nan 8.270 nan 0.000 0.454 221 A N 4.243 127.141 122.820 0.130 0.000 2.195 221 A HA 0.033 4.353 4.320 -0.000 0.000 0.210 221 A C 0.387 178.095 177.584 0.206 0.000 1.165 221 A CA -0.063 52.064 52.037 0.149 0.000 0.806 221 A CB 0.200 19.283 19.000 0.138 0.000 0.847 221 A HN 0.635 nan 8.150 nan 0.000 0.482 222 F N 1.349 121.357 119.950 0.098 0.000 2.420 222 F HA 0.555 5.082 4.527 -0.000 0.000 0.352 222 F C 0.458 176.317 175.800 0.098 0.000 1.108 222 F CA -0.449 57.625 58.000 0.123 0.000 1.162 222 F CB 0.468 39.538 39.000 0.116 0.000 1.118 222 F HN 0.084 nan 8.300 nan 0.000 0.510 223 R N 6.872 127.064 120.500 -0.513 0.000 2.548 223 R HA 0.389 4.729 4.340 -0.000 0.000 0.280 223 R C -1.064 174.959 176.300 -0.462 0.000 1.061 223 R CA -0.724 55.190 56.100 -0.311 0.000 0.915 223 R CB 1.602 31.843 30.300 -0.100 0.000 1.210 223 R HN 0.844 nan 8.270 nan 0.000 0.442 224 R N 3.126 123.458 120.500 -0.280 0.000 2.549 224 R HA 0.567 4.907 4.340 -0.000 0.000 0.259 224 R C -0.025 176.227 176.300 -0.081 0.000 1.095 224 R CA -0.692 55.302 56.100 -0.177 0.000 1.148 224 R CB 0.759 31.035 30.300 -0.040 0.000 1.181 224 R HN 0.429 nan 8.270 nan 0.000 0.571 225 I N 0.636 121.181 120.570 -0.042 0.000 2.531 225 I HA 0.137 4.307 4.170 -0.000 0.000 0.283 225 I C 0.055 176.169 176.117 -0.005 0.000 1.083 225 I CA -0.170 61.117 61.300 -0.023 0.000 1.071 225 I CB 2.267 40.250 38.000 -0.028 0.000 1.210 225 I HN 0.671 nan 8.210 nan 0.000 0.450 226 T N 2.514 117.069 114.554 0.001 0.000 3.045 226 T HA 0.247 4.597 4.350 -0.000 0.000 0.239 226 T C 1.037 175.742 174.700 0.009 0.000 1.008 226 T CA 0.748 62.854 62.100 0.010 0.000 1.143 226 T CB 0.649 69.526 68.868 0.015 0.000 0.894 226 T HN 0.727 nan 8.240 nan 0.000 0.451 227 G N 0.545 109.349 108.800 0.005 0.000 3.190 227 G HA2 0.283 4.242 3.960 -0.000 0.000 0.191 227 G HA3 0.283 4.242 3.960 -0.000 0.000 0.191 227 G C 1.179 176.081 174.900 0.002 0.000 1.523 227 G CA 0.436 45.539 45.100 0.005 0.000 0.842 227 G HN 0.198 nan 8.290 nan 0.000 0.782 228 S N 1.294 116.995 115.700 0.002 0.000 2.387 228 S HA -0.132 4.338 4.470 -0.000 0.000 0.230 228 S C 2.598 177.198 174.600 -0.001 0.000 1.035 228 S CA 1.847 60.047 58.200 0.001 0.000 1.014 228 S CB -0.519 62.682 63.200 0.002 0.000 0.836 228 S HN 0.793 nan 8.310 nan 0.000 0.466 229 A N 1.476 124.295 122.820 -0.001 0.000 1.902 229 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 229 A C 2.125 179.704 177.584 -0.007 0.000 1.181 229 A CA 1.426 53.461 52.037 -0.003 0.000 0.623 229 A CB -0.685 18.314 19.000 -0.003 0.000 0.818 229 A HN 0.420 nan 8.150 nan 0.000 0.443 230 L N -0.584 120.634 121.223 -0.007 0.000 2.083 230 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 230 L C 2.338 179.202 176.870 -0.011 0.000 1.083 230 L CA 2.587 57.420 54.840 -0.011 0.000 0.752 230 L CB -0.858 41.197 42.059 -0.006 0.000 0.899 230 L HN 0.422 nan 8.230 nan 0.000 0.433 231 Q N -0.267 119.529 119.800 -0.007 0.000 2.124 231 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 231 Q C 2.218 178.212 176.000 -0.009 0.000 0.977 231 Q CA 1.980 57.779 55.803 -0.007 0.000 0.850 231 Q CB -0.455 28.281 28.738 -0.004 0.000 0.901 231 Q HN 0.643 nan 8.270 nan 0.000 0.429 232 A N -0.427 122.388 122.820 -0.008 0.000 1.933 232 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 232 A C 1.842 179.419 177.584 -0.012 0.000 1.175 232 A CA 1.375 53.407 52.037 -0.008 0.000 0.628 232 A CB -0.613 18.384 19.000 -0.006 0.000 0.814 232 A HN 0.386 nan 8.150 nan 0.000 0.444 233 L N -0.295 120.918 121.223 -0.017 0.000 2.046 233 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 233 L C 1.420 178.275 176.870 -0.025 0.000 1.077 233 L CA 1.006 55.832 54.840 -0.024 0.000 0.747 233 L CB -1.003 41.035 42.059 -0.035 0.000 0.896 233 L HN 0.335 nan 8.230 nan 0.000 0.432 234 L N 0.000 121.210 121.223 -0.021 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.828 54.840 -0.019 0.000 0.813 234 L CB 0.000 42.050 42.059 -0.016 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502