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 3p8n_1_A DATA FIRST_RESID 1 DATA SEQUENCE APITAYSQQT RGLLGCIITS LTGRDKNQVD GEVQVLSTAT QSFLATcVNG DATA SEQUENCE VcWTVYHGAG SKTLAGPKGP ITQMYTNVDQ DLVGWPAPPG ARSMTPCTCG DATA SEQUENCE SSDLYLVTRH ADVIPVRRRG DSRGSLLSPR PVSYLKGSSG GPLLCPSGHV DATA SEQUENCE VGIFRAAVCT RGVAKAVDFI PVESMETTMR AS 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.471 177.584 -0.188 0.000 1.274 1 A CA 0.000 51.989 52.037 -0.081 0.000 0.836 1 A CB 0.000 18.947 19.000 -0.089 0.000 0.831 2 P HA 0.168 nan 4.420 nan 0.000 0.217 2 P C 0.358 177.504 177.300 -0.257 0.000 1.154 2 P CA 0.992 63.944 63.100 -0.246 0.000 0.841 2 P CB 0.058 31.614 31.700 -0.239 0.000 0.788 3 I N 0.874 121.202 120.570 -0.405 0.000 2.396 3 I HA 0.196 4.366 4.170 -0.001 0.000 0.292 3 I C 0.545 176.566 176.117 -0.160 0.000 0.999 3 I CA -0.404 60.736 61.300 -0.266 0.000 1.310 3 I CB 1.606 39.427 38.000 -0.298 0.000 1.404 3 I HN 0.040 nan 8.210 nan 0.000 0.496 4 T N 2.662 117.170 114.554 -0.076 0.000 2.916 4 T HA 0.917 5.266 4.350 -0.001 0.000 0.292 4 T C -0.694 174.013 174.700 0.013 0.000 1.064 4 T CA -0.852 61.240 62.100 -0.014 0.000 1.011 4 T CB 2.281 71.158 68.868 0.015 0.000 1.152 4 T HN 0.736 nan 8.240 nan 0.000 0.510 5 A N 1.013 123.864 122.820 0.052 0.000 2.606 5 A HA 0.865 5.184 4.320 -0.001 0.000 0.293 5 A C -1.665 176.002 177.584 0.139 0.000 1.082 5 A CA -1.161 50.892 52.037 0.026 0.000 0.685 5 A CB 1.206 20.200 19.000 -0.010 0.000 1.284 5 A HN 1.470 nan 8.150 nan 0.000 0.408 6 Y N -0.833 119.477 120.300 0.016 0.000 2.615 6 Y HA 0.837 5.386 4.550 -0.001 0.000 0.341 6 Y C -0.068 175.843 175.900 0.018 0.000 1.089 6 Y CA -0.593 57.520 58.100 0.021 0.000 1.049 6 Y CB 1.062 39.531 38.460 0.016 0.000 1.296 6 Y HN 1.036 nan 8.280 nan 0.000 0.470 7 S N 0.588 116.400 115.700 0.186 0.000 2.648 7 S HA 0.763 5.233 4.470 -0.001 0.000 0.305 7 S C -1.244 173.454 174.600 0.162 0.000 1.094 7 S CA -0.946 57.300 58.200 0.076 0.000 0.983 7 S CB 2.132 65.362 63.200 0.051 0.000 1.101 7 S HN 0.754 nan 8.310 nan 0.000 0.514 8 Q N 0.690 120.539 119.800 0.080 0.000 2.285 8 Q HA 0.349 4.688 4.340 -0.001 0.000 0.269 8 Q C -1.209 174.809 176.000 0.030 0.000 1.030 8 Q CA -0.475 55.376 55.803 0.081 0.000 0.788 8 Q CB 2.518 31.312 28.738 0.093 0.000 1.266 8 Q HN 0.685 nan 8.270 nan 0.000 0.438 9 Q N 0.419 120.234 119.800 0.026 0.000 2.354 9 Q HA 0.197 4.536 4.340 -0.001 0.000 0.244 9 Q C 0.667 176.665 176.000 -0.003 0.000 0.969 9 Q CA 0.413 56.218 55.803 0.004 0.000 0.885 9 Q CB 0.968 29.710 28.738 0.006 0.000 1.241 9 Q HN 0.829 nan 8.270 nan 0.000 0.461 10 T N -1.760 112.782 114.554 -0.019 0.000 2.969 10 T HA 0.295 4.644 4.350 -0.001 0.000 0.258 10 T C 0.441 175.125 174.700 -0.028 0.000 0.962 10 T CA -0.300 61.786 62.100 -0.023 0.000 0.903 10 T CB 0.652 69.500 68.868 -0.034 0.000 1.177 10 T HN 0.376 nan 8.240 nan 0.000 0.511 11 R N -0.235 120.247 120.500 -0.031 0.000 2.739 11 R HA 0.673 5.013 4.340 -0.001 0.000 0.271 11 R C -0.465 175.819 176.300 -0.026 0.000 1.010 11 R CA -0.784 55.297 56.100 -0.032 0.000 0.897 11 R CB 2.080 32.353 30.300 -0.046 0.000 1.236 11 R HN 0.278 nan 8.270 nan 0.000 0.466 12 G N 0.256 109.042 108.800 -0.022 0.000 2.887 12 G HA2 0.343 4.303 3.960 -0.001 0.000 0.277 12 G HA3 0.343 4.303 3.960 -0.001 0.000 0.277 12 G C 0.363 175.252 174.900 -0.018 0.000 1.346 12 G CA -0.607 44.483 45.100 -0.017 0.000 1.058 12 G HN 0.428 nan 8.290 nan 0.000 0.535 13 L N -0.373 120.842 121.223 -0.012 0.000 2.012 13 L HA -0.042 4.297 4.340 -0.001 0.000 0.210 13 L C 2.429 179.291 176.870 -0.013 0.000 1.073 13 L CA 2.122 56.956 54.840 -0.011 0.000 0.748 13 L CB -0.647 41.409 42.059 -0.005 0.000 0.891 13 L HN 0.443 nan 8.230 nan 0.000 0.431 14 L N 0.037 121.253 121.223 -0.012 0.000 2.027 14 L HA 0.083 4.423 4.340 -0.001 0.000 0.206 14 L C 2.367 179.227 176.870 -0.017 0.000 1.074 14 L CA 2.104 56.937 54.840 -0.012 0.000 0.745 14 L CB -1.610 40.443 42.059 -0.010 0.000 0.898 14 L HN 0.313 nan 8.230 nan 0.000 0.433 15 G N -1.337 107.451 108.800 -0.020 0.000 2.432 15 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.219 15 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.219 15 G C 1.800 176.681 174.900 -0.033 0.000 1.135 15 G CA 0.968 46.053 45.100 -0.026 0.000 0.767 15 G HN 0.586 nan 8.290 nan 0.000 0.550 16 C N 0.162 119.442 119.300 -0.034 0.000 2.457 16 C HA 0.170 4.629 4.460 -0.001 0.000 0.278 16 C C 2.852 177.821 174.990 -0.034 0.000 1.309 16 C CA 0.542 59.535 59.018 -0.042 0.000 1.735 16 C CB -0.980 26.735 27.740 -0.043 0.000 1.992 16 C HN 0.457 nan 8.230 nan 0.000 0.493 17 I N 0.848 121.404 120.570 -0.024 0.000 2.179 17 I HA -0.181 3.988 4.170 -0.001 0.000 0.242 17 I C 2.422 178.527 176.117 -0.020 0.000 1.088 17 I CA 1.825 63.114 61.300 -0.018 0.000 1.357 17 I CB -0.484 37.509 38.000 -0.012 0.000 1.051 17 I HN 0.314 nan 8.210 nan 0.000 0.409 18 I N 0.436 120.993 120.570 -0.021 0.000 2.179 18 I HA -0.267 3.903 4.170 -0.001 0.000 0.242 18 I C 2.537 178.638 176.117 -0.028 0.000 1.088 18 I CA 1.652 62.939 61.300 -0.022 0.000 1.357 18 I CB -0.626 37.361 38.000 -0.021 0.000 1.051 18 I HN 0.231 nan 8.210 nan 0.000 0.409 19 T N -0.484 114.048 114.554 -0.036 0.000 2.867 19 T HA -0.169 4.180 4.350 -0.001 0.000 0.268 19 T C 2.086 176.757 174.700 -0.049 0.000 1.057 19 T CA 1.594 63.666 62.100 -0.047 0.000 1.136 19 T CB -0.208 68.625 68.868 -0.059 0.000 0.874 19 T HN 0.291 nan 8.240 nan 0.000 0.466 20 S N 0.706 116.380 115.700 -0.044 0.000 2.383 20 S HA -0.028 4.441 4.470 -0.001 0.000 0.229 20 S C 1.917 176.502 174.600 -0.026 0.000 1.030 20 S CA 0.926 59.105 58.200 -0.036 0.000 1.002 20 S CB -0.399 62.786 63.200 -0.025 0.000 0.829 20 S HN 0.434 nan 8.310 nan 0.000 0.467 21 L N 0.650 121.860 121.223 -0.022 0.000 2.131 21 L HA 0.003 4.343 4.340 -0.001 0.000 0.206 21 L C 2.908 179.767 176.870 -0.018 0.000 1.087 21 L CA 1.647 56.477 54.840 -0.016 0.000 0.767 21 L CB -1.094 40.957 42.059 -0.013 0.000 0.917 21 L HN 0.507 nan 8.230 nan 0.000 0.441 22 T N -3.629 110.911 114.554 -0.024 0.000 3.035 22 T HA 0.091 4.440 4.350 -0.001 0.000 0.259 22 T C 1.577 176.259 174.700 -0.031 0.000 1.078 22 T CA 0.693 62.778 62.100 -0.025 0.000 1.132 22 T CB 0.213 69.066 68.868 -0.026 0.000 0.900 22 T HN 0.444 nan 8.240 nan 0.000 0.480 23 G N 1.502 110.278 108.800 -0.040 0.000 2.155 23 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.257 23 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.257 23 G C 0.100 174.963 174.900 -0.062 0.000 0.983 23 G CA 0.314 45.382 45.100 -0.053 0.000 0.676 23 G HN 0.862 nan 8.290 nan 0.000 0.528 24 R N 0.392 120.859 120.500 -0.056 0.000 2.360 24 R HA 0.510 4.850 4.340 -0.001 0.000 0.318 24 R C -1.731 174.532 176.300 -0.061 0.000 0.950 24 R CA -0.728 55.338 56.100 -0.056 0.000 0.837 24 R CB 0.960 31.235 30.300 -0.042 0.000 1.165 24 R HN 0.083 nan 8.270 nan 0.000 0.458 25 D N 3.469 123.826 120.400 -0.072 0.000 2.440 25 D HA 0.193 4.833 4.640 -0.001 0.000 0.239 25 D C -0.235 176.027 176.300 -0.063 0.000 1.084 25 D CA -0.404 53.552 54.000 -0.073 0.000 0.843 25 D CB 1.622 42.363 40.800 -0.098 0.000 1.097 25 D HN 0.509 nan 8.370 nan 0.000 0.531 26 K N 1.997 122.367 120.400 -0.050 0.000 2.374 26 K HA 0.132 4.451 4.320 -0.001 0.000 0.196 26 K C 0.170 176.746 176.600 -0.039 0.000 1.023 26 K CA -0.456 55.806 56.287 -0.042 0.000 1.103 26 K CB 0.276 32.757 32.500 -0.033 0.000 0.848 26 K HN 0.295 nan 8.250 nan 0.000 0.528 27 N N 2.719 121.392 118.700 -0.044 0.000 2.407 27 N HA -0.039 4.700 4.740 -0.001 0.000 0.250 27 N C -0.303 175.184 175.510 -0.039 0.000 1.236 27 N CA 0.535 53.561 53.050 -0.040 0.000 0.879 27 N CB 0.413 38.873 38.487 -0.045 0.000 1.088 27 N HN 0.088 nan 8.380 nan 0.000 0.450 28 Q N 0.377 120.159 119.800 -0.030 0.000 2.311 28 Q HA 0.179 4.519 4.340 -0.001 0.000 0.272 28 Q C -0.439 175.542 176.000 -0.031 0.000 1.012 28 Q CA 0.022 55.809 55.803 -0.027 0.000 0.891 28 Q CB 0.711 29.439 28.738 -0.018 0.000 1.201 28 Q HN 0.284 nan 8.270 nan 0.000 0.391 29 V N 2.940 122.834 119.914 -0.034 0.000 2.539 29 V HA 0.366 4.486 4.120 -0.001 0.000 0.292 29 V C -0.167 175.911 176.094 -0.027 0.000 1.045 29 V CA -0.279 61.998 62.300 -0.038 0.000 0.945 29 V CB 1.702 33.497 31.823 -0.047 0.000 0.993 29 V HN 0.786 nan 8.190 nan 0.000 0.464 30 D N 1.067 121.450 120.400 -0.029 0.000 2.615 30 D HA 0.666 5.305 4.640 -0.001 0.000 0.267 30 D C -0.257 176.022 176.300 -0.035 0.000 1.236 30 D CA 0.916 54.902 54.000 -0.024 0.000 0.839 30 D CB 2.179 42.970 40.800 -0.015 0.000 1.380 30 D HN 1.041 nan 8.370 nan 0.000 0.433 31 G N 0.850 109.627 108.800 -0.038 0.000 2.699 31 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.686 31 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.686 31 G C 0.168 175.048 174.900 -0.033 0.000 1.301 31 G CA 0.116 45.180 45.100 -0.059 0.000 0.816 31 G HN 0.434 nan 8.290 nan 0.000 0.595 32 E N -1.362 118.817 120.200 -0.035 0.000 2.250 32 E HA 0.304 4.653 4.350 -0.001 0.000 0.192 32 E C 1.107 177.717 176.600 0.017 0.000 0.986 32 E CA 1.125 57.525 56.400 0.001 0.000 0.849 32 E CB 0.503 30.204 29.700 0.003 0.000 0.797 32 E HN 0.579 nan 8.360 nan 0.000 0.482 33 V N 1.820 121.730 119.914 -0.006 0.000 2.588 33 V HA 0.275 4.395 4.120 -0.001 0.000 0.304 33 V C -0.631 175.454 176.094 -0.015 0.000 1.042 33 V CA -1.030 61.276 62.300 0.010 0.000 0.877 33 V CB 1.861 33.689 31.823 0.007 0.000 0.996 33 V HN -0.031 nan 8.190 nan 0.000 0.425 34 Q N 2.766 122.562 119.800 -0.006 0.000 2.256 34 Q HA 0.565 4.905 4.340 -0.001 0.000 0.257 34 Q C -0.654 175.304 176.000 -0.069 0.000 0.936 34 Q CA -0.572 55.203 55.803 -0.046 0.000 0.903 34 Q CB 2.377 31.081 28.738 -0.056 0.000 1.263 34 Q HN 0.531 nan 8.270 nan 0.000 0.440 35 V N 4.172 124.025 119.914 -0.101 0.000 2.383 35 V HA 0.381 4.500 4.120 -0.001 0.000 0.275 35 V C 0.212 176.174 176.094 -0.219 0.000 1.036 35 V CA -0.410 61.807 62.300 -0.138 0.000 0.889 35 V CB 0.657 32.415 31.823 -0.108 0.000 0.985 35 V HN 0.532 nan 8.190 nan 0.000 0.459 36 L N 3.750 124.753 121.223 -0.368 0.000 2.330 36 L HA 0.785 5.124 4.340 -0.001 0.000 0.271 36 L C 0.018 176.509 176.870 -0.630 0.000 1.013 36 L CA -0.273 54.227 54.840 -0.566 0.000 0.816 36 L CB 2.097 43.627 42.059 -0.880 0.000 1.287 36 L HN 0.657 nan 8.230 nan 0.000 0.435 37 S N -0.133 115.296 115.700 -0.451 0.000 2.546 37 S HA 0.769 5.239 4.470 -0.001 0.000 0.274 37 S C -0.518 174.014 174.600 -0.114 0.000 1.121 37 S CA -0.362 57.680 58.200 -0.264 0.000 0.887 37 S CB 1.893 65.009 63.200 -0.140 0.000 1.094 37 S HN 0.789 nan 8.310 nan 0.000 0.474 38 T N 0.447 115.025 114.554 0.040 0.000 2.718 38 T HA 0.757 5.106 4.350 -0.001 0.000 0.267 38 T C 1.469 176.200 174.700 0.050 0.000 0.957 38 T CA -0.094 62.053 62.100 0.077 0.000 1.025 38 T CB 0.450 69.416 68.868 0.163 0.000 1.355 38 T HN 0.810 nan 8.240 nan 0.000 0.572 39 A N 0.411 123.258 122.820 0.046 0.000 1.972 39 A HA 0.042 4.362 4.320 -0.001 0.000 0.219 39 A C 2.321 179.929 177.584 0.039 0.000 1.169 39 A CA 2.348 54.404 52.037 0.032 0.000 0.635 39 A CB -1.531 17.484 19.000 0.026 0.000 0.810 39 A HN 1.069 nan 8.150 nan 0.000 0.446 40 T N -3.322 111.266 114.554 0.057 0.000 2.999 40 T HA 0.250 4.599 4.350 -0.001 0.000 0.247 40 T C 0.650 175.397 174.700 0.078 0.000 1.012 40 T CA 0.331 62.465 62.100 0.056 0.000 1.048 40 T CB -0.100 68.797 68.868 0.048 0.000 1.020 40 T HN 0.674 nan 8.240 nan 0.000 0.478 41 Q N 0.140 120.014 119.800 0.123 0.000 2.495 41 Q HA 0.783 5.123 4.340 -0.001 0.000 0.287 41 Q C -1.451 174.687 176.000 0.229 0.000 1.078 41 Q CA -1.016 54.890 55.803 0.172 0.000 0.793 41 Q CB 2.132 30.980 28.738 0.184 0.000 1.459 41 Q HN 0.024 nan 8.270 nan 0.000 0.422 42 S N 0.517 116.344 115.700 0.212 0.000 2.536 42 S HA 0.925 5.394 4.470 -0.001 0.000 0.298 42 S C -1.464 173.295 174.600 0.265 0.000 1.083 42 S CA -0.450 57.813 58.200 0.105 0.000 0.995 42 S CB 0.662 63.863 63.200 0.002 0.000 1.058 42 S HN 0.556 nan 8.310 nan 0.000 0.488 43 F N 0.693 120.631 119.950 -0.021 0.000 3.122 43 F HA 0.684 5.211 4.527 -0.001 0.000 0.325 43 F C -2.102 173.696 175.800 -0.003 0.000 1.162 43 F CA -1.353 56.633 58.000 -0.024 0.000 0.876 43 F CB 0.588 39.555 39.000 -0.056 0.000 1.429 43 F HN 0.397 nan 8.300 nan 0.000 0.484 44 L N 1.213 122.556 121.223 0.200 0.000 2.333 44 L HA 0.937 5.277 4.340 -0.001 0.000 0.263 44 L C -0.747 176.250 176.870 0.211 0.000 1.014 44 L CA -1.339 53.562 54.840 0.102 0.000 0.820 44 L CB 2.014 44.130 42.059 0.097 0.000 1.352 44 L HN 1.006 nan 8.230 nan 0.000 0.421 45 A N 0.510 123.426 122.820 0.162 0.000 2.355 45 A HA 0.784 5.103 4.320 -0.001 0.000 0.317 45 A C -0.644 177.052 177.584 0.186 0.000 1.094 45 A CA -0.427 51.752 52.037 0.238 0.000 0.764 45 A CB 1.510 20.681 19.000 0.286 0.000 1.230 45 A HN 0.599 nan 8.150 nan 0.000 0.448 46 T N 1.747 116.441 114.554 0.233 0.000 2.771 46 T HA 0.402 4.751 4.350 -0.001 0.000 0.281 46 T C -0.346 174.506 174.700 0.252 0.000 0.982 46 T CA -0.120 62.100 62.100 0.201 0.000 0.978 46 T CB 0.292 69.275 68.868 0.193 0.000 0.930 46 T HN 0.670 nan 8.240 nan 0.000 0.447 47 c N 4.154 122.861 118.600 0.177 0.000 2.325 47 c HA 0.660 5.229 4.570 -0.001 0.000 0.347 47 c C 0.285 174.491 174.090 0.193 0.000 1.263 47 c CA -0.875 55.556 56.329 0.171 0.000 1.806 47 c CB -0.881 41.685 42.510 0.094 0.000 2.405 47 c HN 0.654 nan 8.230 nan 0.000 0.537 48 V N 4.177 124.260 119.914 0.281 0.000 2.482 48 V HA 0.397 4.516 4.120 -0.001 0.000 0.295 48 V C 0.087 176.332 176.094 0.252 0.000 1.026 48 V CA -0.604 61.852 62.300 0.261 0.000 0.856 48 V CB 1.163 33.166 31.823 0.300 0.000 1.001 48 V HN 1.061 nan 8.190 nan 0.000 0.424 49 N N 3.845 122.633 118.700 0.148 0.000 2.688 49 N HA -0.234 4.505 4.740 -0.001 0.000 0.258 49 N C 1.156 176.737 175.510 0.118 0.000 1.016 49 N CA 0.482 53.604 53.050 0.120 0.000 0.747 49 N CB -0.572 37.989 38.487 0.124 0.000 0.895 49 N HN 1.471 nan 8.380 nan 0.000 0.543 50 G N -1.820 107.033 108.800 0.088 0.000 2.189 50 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.267 50 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.267 50 G C 0.088 175.010 174.900 0.036 0.000 0.975 50 G CA 0.532 45.668 45.100 0.059 0.000 0.644 50 G HN 0.451 nan 8.290 nan 0.000 0.537 51 V N 0.474 120.403 119.914 0.025 0.000 2.540 51 V HA 0.495 4.614 4.120 -0.001 0.000 0.302 51 V C 0.470 176.437 176.094 -0.212 0.000 1.035 51 V CA -0.753 61.445 62.300 -0.169 0.000 0.873 51 V CB 1.897 33.471 31.823 -0.414 0.000 0.992 51 V HN 0.352 nan 8.190 nan 0.000 0.428 52 c N 4.696 123.215 118.600 -0.134 0.000 2.303 52 c HA 0.450 5.019 4.570 -0.001 0.000 0.341 52 c C -0.211 173.883 174.090 0.005 0.000 1.244 52 c CA -0.970 55.380 56.329 0.035 0.000 1.765 52 c CB -0.875 41.727 42.510 0.152 0.000 2.379 52 c HN 0.853 nan 8.230 nan 0.000 0.530 53 W N 2.240 123.647 121.300 0.178 0.000 2.469 53 W HA 0.611 5.271 4.660 -0.001 0.000 0.320 53 W C 0.667 177.264 176.519 0.128 0.000 1.086 53 W CA 0.004 57.414 57.345 0.109 0.000 1.211 53 W CB 1.363 30.865 29.460 0.070 0.000 1.298 53 W HN 0.615 nan 8.180 nan 0.000 0.525 54 T N 0.475 115.211 114.554 0.305 0.000 2.618 54 T HA 0.546 4.895 4.350 -0.001 0.000 0.293 54 T C -1.090 173.657 174.700 0.078 0.000 1.093 54 T CA -0.661 61.577 62.100 0.231 0.000 1.061 54 T CB 0.427 69.516 68.868 0.368 0.000 1.498 54 T HN 0.323 nan 8.240 nan 0.000 0.494 55 V N 1.494 121.363 119.914 -0.075 0.000 2.567 55 V HA 0.503 4.623 4.120 -0.001 0.000 0.289 55 V C 0.977 176.897 176.094 -0.290 0.000 1.049 55 V CA -0.499 61.681 62.300 -0.200 0.000 0.969 55 V CB 0.772 32.325 31.823 -0.451 0.000 0.995 55 V HN 0.918 nan 8.190 nan 0.000 0.471 56 Y N 3.504 123.676 120.300 -0.214 0.000 2.224 56 Y HA -0.205 4.345 4.550 -0.001 0.000 0.289 56 Y C 2.597 178.376 175.900 -0.201 0.000 1.146 56 Y CA 2.493 60.486 58.100 -0.178 0.000 1.182 56 Y CB -0.249 38.164 38.460 -0.080 0.000 0.983 56 Y HN 0.933 nan 8.280 nan 0.000 0.524 57 H N -2.478 116.529 119.070 -0.105 0.000 2.545 57 H HA 0.034 4.590 4.556 -0.001 0.000 0.282 57 H C 1.911 177.031 175.328 -0.346 0.000 1.020 57 H CA 1.085 57.034 56.048 -0.165 0.000 1.243 57 H CB -0.391 29.314 29.762 -0.095 0.000 1.377 57 H HN 0.448 nan 8.280 nan 0.000 0.581 58 G N 0.468 108.715 108.800 -0.922 0.000 2.599 58 G HA2 0.121 4.081 3.960 -0.001 0.000 0.210 58 G HA3 0.121 4.081 3.960 -0.001 0.000 0.210 58 G C 1.791 176.037 174.900 -1.090 0.000 1.177 58 G CA 0.548 44.834 45.100 -1.357 0.000 0.835 58 G HN 0.520 nan 8.290 nan 0.000 0.575 59 A N -0.036 122.304 122.820 -0.801 0.000 2.132 59 A HA 0.496 4.815 4.320 -0.001 0.000 0.213 59 A C 1.962 179.367 177.584 -0.300 0.000 1.154 59 A CA 1.430 53.353 52.037 -0.189 0.000 0.753 59 A CB -0.765 18.299 19.000 0.107 0.000 0.826 59 A HN 1.615 nan 8.150 nan 0.000 0.469 60 G N -0.371 108.001 108.800 -0.714 0.000 2.614 60 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.303 60 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.303 60 G C 0.872 175.346 174.900 -0.710 0.000 1.270 60 G CA 0.571 45.016 45.100 -1.091 0.000 0.988 60 G HN 0.753 nan 8.290 nan 0.000 0.551 61 S N 1.183 116.740 115.700 -0.238 0.000 2.597 61 S HA 0.196 4.665 4.470 -0.001 0.000 0.224 61 S C 0.977 175.611 174.600 0.056 0.000 0.955 61 S CA 0.481 58.691 58.200 0.018 0.000 0.933 61 S CB 0.027 63.291 63.200 0.107 0.000 0.788 61 S HN 0.542 nan 8.310 nan 0.000 0.488 62 K N 2.633 123.077 120.400 0.074 0.000 2.276 62 K HA 0.146 4.465 4.320 -0.001 0.000 0.259 62 K C 0.840 177.642 176.600 0.336 0.000 1.001 62 K CA -0.001 56.386 56.287 0.167 0.000 0.927 62 K CB 0.270 32.865 32.500 0.159 0.000 0.969 62 K HN 0.259 nan 8.250 nan 0.000 0.490 63 T N -0.721 113.972 114.554 0.232 0.000 2.788 63 T HA 0.273 4.623 4.350 -0.001 0.000 0.287 63 T C -0.181 174.535 174.700 0.026 0.000 1.007 63 T CA -0.911 61.325 62.100 0.228 0.000 1.005 63 T CB 0.593 69.504 68.868 0.072 0.000 1.012 63 T HN 0.303 nan 8.240 nan 0.000 0.530 64 L N 1.543 122.531 121.223 -0.391 0.000 2.296 64 L HA 0.669 5.008 4.340 -0.001 0.000 0.286 64 L C 0.298 176.931 176.870 -0.393 0.000 1.023 64 L CA -0.671 53.725 54.840 -0.740 0.000 0.812 64 L CB 0.631 41.763 42.059 -1.545 0.000 1.223 64 L HN 1.004 nan 8.230 nan 0.000 0.421 65 A N 3.812 126.460 122.820 -0.286 0.000 2.548 65 A HA 0.516 4.835 4.320 -0.001 0.000 0.247 65 A C 0.479 177.948 177.584 -0.192 0.000 1.067 65 A CA 0.685 52.609 52.037 -0.188 0.000 0.757 65 A CB -0.802 18.110 19.000 -0.148 0.000 0.996 65 A HN 0.965 nan 8.150 nan 0.000 0.504 66 G N 1.690 110.404 108.800 -0.142 0.000 2.714 66 G HA2 0.655 4.614 3.960 -0.001 0.000 0.292 66 G HA3 0.655 4.614 3.960 -0.001 0.000 0.292 66 G C -1.895 172.954 174.900 -0.084 0.000 1.308 66 G CA -0.973 44.053 45.100 -0.122 0.000 0.964 66 G HN 0.352 nan 8.290 nan 0.000 0.484 67 P HA -0.007 nan 4.420 nan 0.000 0.221 67 P C 0.708 177.982 177.300 -0.044 0.000 1.150 67 P CA 1.038 64.106 63.100 -0.053 0.000 0.800 67 P CB 0.382 32.054 31.700 -0.046 0.000 0.787 68 K N 0.120 120.493 120.400 -0.044 0.000 2.570 68 K HA 0.412 4.732 4.320 -0.001 0.000 0.210 68 K C 0.861 177.439 176.600 -0.037 0.000 1.048 68 K CA 0.078 56.344 56.287 -0.035 0.000 1.167 68 K CB 0.137 32.619 32.500 -0.030 0.000 0.892 68 K HN 0.137 nan 8.250 nan 0.000 0.480 69 G N 2.437 111.210 108.800 -0.046 0.000 2.627 69 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.214 69 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.214 69 G C -2.961 171.904 174.900 -0.058 0.000 1.331 69 G CA -1.199 43.874 45.100 -0.046 0.000 0.891 69 G HN 0.020 nan 8.290 nan 0.000 0.539 70 P HA 0.461 nan 4.420 nan 0.000 0.271 70 P C -0.192 177.080 177.300 -0.047 0.000 1.216 70 P CA 0.096 63.161 63.100 -0.059 0.000 0.771 70 P CB 0.599 32.280 31.700 -0.032 0.000 0.864 71 I N 2.357 122.881 120.570 -0.077 0.000 2.331 71 I HA 0.169 4.338 4.170 -0.001 0.000 0.292 71 I C 0.973 177.153 176.117 0.105 0.000 0.998 71 I CA -0.118 61.167 61.300 -0.025 0.000 1.267 71 I CB 0.882 38.828 38.000 -0.091 0.000 1.386 71 I HN 0.177 nan 8.210 nan 0.000 0.476 72 T N 5.843 120.469 114.554 0.119 0.000 2.897 72 T HA 0.150 4.499 4.350 -0.001 0.000 0.294 72 T C 0.063 174.888 174.700 0.207 0.000 1.004 72 T CA -0.531 61.659 62.100 0.150 0.000 1.106 72 T CB 0.511 69.410 68.868 0.051 0.000 0.949 72 T HN 0.495 nan 8.240 nan 0.000 0.520 73 Q N 1.999 121.885 119.800 0.142 0.000 2.349 73 Q HA 0.072 4.412 4.340 -0.001 0.000 0.287 73 Q C 1.089 176.982 176.000 -0.178 0.000 1.044 73 Q CA 0.117 55.837 55.803 -0.139 0.000 0.918 73 Q CB 0.494 29.061 28.738 -0.286 0.000 1.242 73 Q HN 0.657 nan 8.270 nan 0.000 0.405 74 M N 2.055 121.467 119.600 -0.313 0.000 2.501 74 M HA 0.063 4.542 4.480 -0.001 0.000 0.261 74 M C -0.946 174.829 176.300 -0.875 0.000 1.129 74 M CA 0.837 55.786 55.300 -0.585 0.000 1.126 74 M CB 0.757 32.952 32.600 -0.676 0.000 1.359 74 M HN 0.560 nan 8.290 nan 0.000 0.471 75 Y N -0.935 119.274 120.300 -0.151 0.000 2.433 75 Y HA 0.427 4.976 4.550 -0.001 0.000 0.337 75 Y C -0.920 174.944 175.900 -0.059 0.000 1.026 75 Y CA -1.231 56.837 58.100 -0.055 0.000 1.037 75 Y CB 1.976 40.461 38.460 0.041 0.000 1.245 75 Y HN -0.238 nan 8.280 nan 0.000 0.443 76 T N 2.965 117.597 114.554 0.130 0.000 3.050 76 T HA 0.263 4.612 4.350 -0.001 0.000 0.310 76 T C -1.318 173.403 174.700 0.035 0.000 0.978 76 T CA -0.865 61.275 62.100 0.067 0.000 1.013 76 T CB 0.616 69.506 68.868 0.037 0.000 1.000 76 T HN 0.485 nan 8.240 nan 0.000 0.447 77 N N 3.341 122.050 118.700 0.014 0.000 2.664 77 N HA 0.223 4.962 4.740 -0.001 0.000 0.257 77 N C 0.926 176.344 175.510 -0.155 0.000 1.108 77 N CA -0.420 52.599 53.050 -0.051 0.000 0.822 77 N CB 1.205 39.694 38.487 0.004 0.000 1.199 77 N HN 0.269 nan 8.380 nan 0.000 0.529 78 V N 1.789 121.505 119.914 -0.330 0.000 2.407 78 V HA -0.162 3.958 4.120 -0.001 0.000 0.248 78 V C 1.389 177.335 176.094 -0.246 0.000 1.055 78 V CA 1.523 63.497 62.300 -0.543 0.000 1.049 78 V CB -0.168 31.261 31.823 -0.657 0.000 0.662 78 V HN 0.517 nan 8.190 nan 0.000 0.455 79 D N -0.632 119.672 120.400 -0.160 0.000 2.224 79 D HA -0.096 4.543 4.640 -0.001 0.000 0.205 79 D C 2.201 178.460 176.300 -0.067 0.000 0.965 79 D CA 0.790 54.731 54.000 -0.098 0.000 0.852 79 D CB -0.105 40.647 40.800 -0.080 0.000 0.947 79 D HN 0.363 nan 8.370 nan 0.000 0.494 80 Q N 0.306 120.070 119.800 -0.060 0.000 2.360 80 Q HA -0.010 4.330 4.340 -0.001 0.000 0.202 80 Q C -0.229 175.766 176.000 -0.008 0.000 0.915 80 Q CA 0.140 55.919 55.803 -0.040 0.000 0.943 80 Q CB 0.442 29.152 28.738 -0.047 0.000 1.064 80 Q HN 0.145 nan 8.270 nan 0.000 0.511 81 D N -0.104 120.299 120.400 0.005 0.000 2.746 81 D HA -0.195 4.444 4.640 -0.001 0.000 0.236 81 D C -1.331 175.023 176.300 0.090 0.000 1.129 81 D CA 0.314 54.364 54.000 0.084 0.000 0.691 81 D CB -1.086 39.782 40.800 0.113 0.000 1.077 81 D HN 0.167 nan 8.370 nan 0.000 0.432 82 L N 0.148 121.422 121.223 0.084 0.000 2.410 82 L HA 0.758 5.098 4.340 -0.001 0.000 0.270 82 L C -0.822 176.145 176.870 0.161 0.000 0.983 82 L CA -0.792 54.118 54.840 0.117 0.000 0.822 82 L CB 2.047 44.152 42.059 0.077 0.000 1.285 82 L HN 0.058 nan 8.230 nan 0.000 0.409 83 V N 1.174 121.171 119.914 0.138 0.000 3.078 83 V HA 1.095 5.215 4.120 -0.001 0.000 0.311 83 V C -0.443 175.589 176.094 -0.102 0.000 1.138 83 V CA -0.000 62.292 62.300 -0.012 0.000 1.007 83 V CB 1.649 33.308 31.823 -0.272 0.000 1.045 83 V HN 1.031 nan 8.190 nan 0.000 0.432 84 G N 1.626 110.200 108.800 -0.378 0.000 2.731 84 G HA2 0.612 4.572 3.960 -0.001 0.000 0.298 84 G HA3 0.612 4.572 3.960 -0.001 0.000 0.298 84 G C -1.565 173.017 174.900 -0.529 0.000 1.424 84 G CA -0.548 44.153 45.100 -0.665 0.000 1.029 84 G HN 0.740 nan 8.290 nan 0.000 0.518 85 W N 1.078 122.222 121.300 -0.260 0.000 2.627 85 W HA 0.400 5.059 4.660 -0.001 0.000 0.339 85 W C -2.308 174.086 176.519 -0.208 0.000 1.058 85 W CA -2.252 54.981 57.345 -0.188 0.000 1.223 85 W CB 1.996 31.388 29.460 -0.114 0.000 1.389 85 W HN 0.285 nan 8.180 nan 0.000 0.541 86 P HA -0.006 nan 4.420 nan 0.000 0.262 86 P C -0.164 177.150 177.300 0.024 0.000 1.182 86 P CA 0.496 63.603 63.100 0.011 0.000 0.761 86 P CB 0.262 31.962 31.700 -0.002 0.000 0.795 87 A N 6.054 128.877 122.820 0.006 0.000 2.492 87 A HA 0.353 4.672 4.320 -0.001 0.000 0.254 87 A C -1.847 175.731 177.584 -0.010 0.000 1.091 87 A CA -0.997 51.043 52.037 0.006 0.000 0.768 87 A CB -1.146 17.863 19.000 0.015 0.000 1.028 87 A HN 0.410 nan 8.150 nan 0.000 0.498 88 P HA 0.107 nan 4.420 nan 0.000 0.268 88 P C -1.864 175.422 177.300 -0.024 0.000 1.208 88 P CA -0.935 62.140 63.100 -0.041 0.000 0.777 88 P CB 0.031 31.690 31.700 -0.067 0.000 0.875 89 P HA -0.134 nan 4.420 nan 0.000 0.214 89 P C 1.470 178.764 177.300 -0.009 0.000 1.163 89 P CA 1.835 64.928 63.100 -0.013 0.000 0.883 89 P CB -0.394 31.297 31.700 -0.015 0.000 0.788 90 G N -0.584 108.207 108.800 -0.015 0.000 2.598 90 G HA2 0.047 4.007 3.960 -0.001 0.000 0.215 90 G HA3 0.047 4.007 3.960 -0.001 0.000 0.215 90 G C 0.591 175.486 174.900 -0.010 0.000 1.131 90 G CA 0.334 45.427 45.100 -0.011 0.000 0.785 90 G HN 0.484 nan 8.290 nan 0.000 0.539 91 A N 0.665 123.479 122.820 -0.010 0.000 2.520 91 A HA 0.426 4.746 4.320 -0.001 0.000 0.245 91 A C 0.540 178.129 177.584 0.008 0.000 1.072 91 A CA -0.278 51.756 52.037 -0.004 0.000 0.761 91 A CB 0.127 19.126 19.000 -0.001 0.000 1.004 91 A HN 0.408 nan 8.150 nan 0.000 0.499 92 R N 2.587 123.092 120.500 0.008 0.000 2.248 92 R HA 0.221 4.560 4.340 -0.001 0.000 0.337 92 R C 0.060 176.380 176.300 0.033 0.000 1.085 92 R CA 0.031 56.141 56.100 0.016 0.000 0.934 92 R CB 0.767 31.072 30.300 0.008 0.000 1.034 92 R HN 0.646 nan 8.270 nan 0.000 0.465 93 S N 4.293 120.017 115.700 0.040 0.000 2.505 93 S HA 0.253 4.722 4.470 -0.001 0.000 0.276 93 S C 0.408 175.044 174.600 0.061 0.000 1.274 93 S CA -0.526 57.709 58.200 0.058 0.000 1.053 93 S CB 0.413 63.648 63.200 0.057 0.000 0.919 93 S HN 0.409 nan 8.310 nan 0.000 0.490 94 M N 3.110 122.757 119.600 0.078 0.000 2.283 94 M HA 0.281 4.761 4.480 -0.001 0.000 0.314 94 M C 0.195 176.526 176.300 0.052 0.000 1.153 94 M CA -0.362 54.983 55.300 0.076 0.000 1.084 94 M CB 1.118 33.771 32.600 0.089 0.000 1.468 94 M HN 0.451 nan 8.290 nan 0.000 0.474 95 T N 2.100 116.666 114.554 0.021 0.000 2.794 95 T HA 0.407 4.756 4.350 -0.001 0.000 0.280 95 T C -2.471 172.151 174.700 -0.130 0.000 0.987 95 T CA -1.285 60.750 62.100 -0.108 0.000 0.993 95 T CB 1.076 69.760 68.868 -0.308 0.000 0.939 95 T HN 0.309 nan 8.240 nan 0.000 0.449 96 P HA 0.110 nan 4.420 nan 0.000 0.264 96 P C -0.308 176.939 177.300 -0.089 0.000 1.193 96 P CA -0.472 62.589 63.100 -0.066 0.000 0.763 96 P CB 0.247 31.913 31.700 -0.057 0.000 0.810 97 C N 3.888 123.197 119.300 0.016 0.000 2.435 97 C HA 0.368 4.828 4.460 -0.001 0.000 0.375 97 C C 1.667 176.680 174.990 0.040 0.000 1.281 97 C CA 0.610 59.678 59.018 0.083 0.000 1.963 97 C CB -0.846 26.973 27.740 0.131 0.000 2.490 97 C HN 0.789 nan 8.230 nan 0.000 0.557 98 T N 0.444 115.023 114.554 0.043 0.000 2.958 98 T HA -0.004 4.345 4.350 -0.001 0.000 0.256 98 T C 1.450 176.169 174.700 0.032 0.000 0.983 98 T CA 0.769 62.882 62.100 0.023 0.000 0.924 98 T CB -0.694 68.177 68.868 0.004 0.000 1.136 98 T HN 0.918 nan 8.240 nan 0.000 0.506 99 C N 1.867 121.197 119.300 0.049 0.000 2.468 99 C HA 0.581 5.041 4.460 -0.001 0.000 0.277 99 C C 1.700 176.711 174.990 0.036 0.000 1.400 99 C CA -0.558 58.485 59.018 0.041 0.000 1.770 99 C CB -1.676 26.093 27.740 0.049 0.000 1.905 99 C HN 0.950 nan 8.230 nan 0.000 0.519 100 G N 1.760 110.585 108.800 0.041 0.000 2.675 100 G HA2 -0.019 3.941 3.960 -0.001 0.000 0.196 100 G HA3 -0.019 3.941 3.960 -0.001 0.000 0.196 100 G C -0.207 174.708 174.900 0.026 0.000 0.679 100 G CA 0.508 45.629 45.100 0.035 0.000 0.886 100 G HN 0.957 nan 8.290 nan 0.000 0.320 101 S N 0.838 116.549 115.700 0.019 0.000 2.693 101 S HA 0.754 5.224 4.470 -0.001 0.000 0.276 101 S C 1.872 176.467 174.600 -0.008 0.000 1.192 101 S CA 0.553 58.758 58.200 0.008 0.000 0.994 101 S CB 1.148 64.355 63.200 0.011 0.000 1.012 101 S HN 1.837 nan 8.310 nan 0.000 0.550 102 S N 1.000 116.691 115.700 -0.015 0.000 2.388 102 S HA 0.011 4.481 4.470 -0.001 0.000 0.223 102 S C 0.282 174.841 174.600 -0.069 0.000 1.034 102 S CA 0.317 58.501 58.200 -0.027 0.000 0.963 102 S CB -0.633 62.556 63.200 -0.018 0.000 0.827 102 S HN 0.851 nan 8.310 nan 0.000 0.481 103 D N 1.955 122.301 120.400 -0.090 0.000 2.277 103 D HA 0.464 5.104 4.640 -0.001 0.000 0.249 103 D C -0.312 175.801 176.300 -0.311 0.000 1.134 103 D CA -0.368 53.512 54.000 -0.200 0.000 0.863 103 D CB 1.252 41.952 40.800 -0.167 0.000 1.143 103 D HN 0.332 nan 8.370 nan 0.000 0.458 104 L N 1.185 122.128 121.223 -0.467 0.000 2.301 104 L HA 0.496 4.836 4.340 -0.001 0.000 0.264 104 L C -1.005 175.404 176.870 -0.770 0.000 1.016 104 L CA -1.267 53.303 54.840 -0.451 0.000 0.821 104 L CB 1.665 43.541 42.059 -0.305 0.000 1.346 104 L HN 0.356 nan 8.230 nan 0.000 0.429 105 Y N 1.385 121.626 120.300 -0.097 0.000 2.346 105 Y HA 0.429 4.979 4.550 -0.001 0.000 0.332 105 Y C -0.525 175.317 175.900 -0.097 0.000 0.985 105 Y CA -0.643 57.411 58.100 -0.077 0.000 1.112 105 Y CB 2.013 40.443 38.460 -0.051 0.000 1.170 105 Y HN 0.252 nan 8.280 nan 0.000 0.447 106 L N 4.934 126.155 121.223 -0.005 0.000 2.265 106 L HA 0.610 4.949 4.340 -0.001 0.000 0.288 106 L C -0.962 175.913 176.870 0.008 0.000 1.058 106 L CA -0.492 54.311 54.840 -0.062 0.000 0.809 106 L CB 0.755 42.705 42.059 -0.182 0.000 1.179 106 L HN 0.416 nan 8.230 nan 0.000 0.429 107 V N 4.696 124.618 119.914 0.014 0.000 2.406 107 V HA 0.446 4.565 4.120 -0.001 0.000 0.272 107 V C 0.734 176.835 176.094 0.011 0.000 1.043 107 V CA -0.179 62.138 62.300 0.027 0.000 0.915 107 V CB 0.929 32.766 31.823 0.024 0.000 0.988 107 V HN 0.948 nan 8.190 nan 0.000 0.466 108 T N 2.248 116.802 114.554 0.000 0.000 2.897 108 T HA 0.349 4.699 4.350 -0.001 0.000 0.278 108 T C 1.225 175.842 174.700 -0.138 0.000 0.981 108 T CA -0.542 61.511 62.100 -0.078 0.000 0.973 108 T CB 1.007 69.787 68.868 -0.146 0.000 1.092 108 T HN 0.719 nan 8.240 nan 0.000 0.543 109 R N -0.041 120.279 120.500 -0.301 0.000 2.193 109 R HA -0.086 4.254 4.340 -0.001 0.000 0.229 109 R C 1.306 177.457 176.300 -0.248 0.000 1.110 109 R CA 1.198 57.131 56.100 -0.278 0.000 0.988 109 R CB -0.755 29.354 30.300 -0.318 0.000 0.871 109 R HN 0.719 nan 8.270 nan 0.000 0.458 110 H N 0.682 119.735 119.070 -0.029 0.000 2.547 110 H HA 0.273 4.828 4.556 -0.001 0.000 0.266 110 H C 1.073 176.427 175.328 0.043 0.000 0.988 110 H CA 0.584 56.639 56.048 0.012 0.000 1.147 110 H CB 0.383 30.162 29.762 0.029 0.000 1.365 110 H HN 0.431 nan 8.280 nan 0.000 0.589 111 A N 1.139 124.015 122.820 0.093 0.000 2.905 111 A HA -0.189 4.130 4.320 -0.001 0.000 0.260 111 A C -0.369 177.290 177.584 0.125 0.000 1.398 111 A CA 0.765 52.852 52.037 0.083 0.000 0.840 111 A CB -1.849 17.203 19.000 0.087 0.000 1.059 111 A HN 0.374 nan 8.150 nan 0.000 0.647 112 D N -0.594 119.909 120.400 0.173 0.000 2.283 112 D HA 0.507 5.146 4.640 -0.001 0.000 0.248 112 D C 0.120 176.507 176.300 0.146 0.000 1.072 112 D CA 0.034 54.149 54.000 0.191 0.000 0.929 112 D CB 1.634 42.630 40.800 0.327 0.000 1.182 112 D HN 0.270 nan 8.370 nan 0.000 0.433 113 V N 2.811 122.801 119.914 0.128 0.000 2.357 113 V HA 0.354 4.473 4.120 -0.001 0.000 0.284 113 V C 0.287 176.474 176.094 0.156 0.000 1.018 113 V CA -0.660 61.712 62.300 0.120 0.000 0.841 113 V CB 1.125 32.990 31.823 0.070 0.000 0.991 113 V HN 0.347 nan 8.190 nan 0.000 0.437 114 I N 7.123 127.782 120.570 0.148 0.000 2.362 114 I HA 0.386 4.556 4.170 -0.001 0.000 0.289 114 I C -2.436 173.723 176.117 0.070 0.000 0.994 114 I CA -2.147 59.221 61.300 0.112 0.000 1.158 114 I CB 2.483 40.537 38.000 0.091 0.000 1.315 114 I HN 0.389 nan 8.210 nan 0.000 0.451 115 P HA 0.143 nan 4.420 nan 0.000 0.271 115 P C -0.837 176.363 177.300 -0.165 0.000 1.220 115 P CA -0.030 63.003 63.100 -0.111 0.000 0.768 115 P CB 0.853 32.539 31.700 -0.025 0.000 0.848 116 V N 4.071 123.816 119.914 -0.281 0.000 2.789 116 V HA 0.502 4.622 4.120 -0.001 0.000 0.311 116 V C 0.025 176.003 176.094 -0.193 0.000 1.073 116 V CA -0.805 61.378 62.300 -0.195 0.000 0.921 116 V CB 2.329 34.035 31.823 -0.195 0.000 1.009 116 V HN 0.365 nan 8.190 nan 0.000 0.426 117 R N 3.557 123.992 120.500 -0.108 0.000 2.215 117 R HA 0.440 4.780 4.340 -0.001 0.000 0.336 117 R C -0.099 176.183 176.300 -0.030 0.000 0.996 117 R CA -0.397 55.657 56.100 -0.077 0.000 0.847 117 R CB 0.523 30.794 30.300 -0.048 0.000 1.127 117 R HN 0.728 nan 8.270 nan 0.000 0.465 118 R N 2.936 123.423 120.500 -0.023 0.000 2.585 118 R HA 0.053 4.392 4.340 -0.001 0.000 0.275 118 R C 0.010 176.341 176.300 0.051 0.000 1.018 118 R CA 0.338 56.468 56.100 0.051 0.000 1.072 118 R CB 0.570 30.904 30.300 0.057 0.000 0.953 118 R HN 0.642 nan 8.270 nan 0.000 0.419 119 R N 2.146 122.691 120.500 0.075 0.000 2.509 119 R HA 0.254 4.593 4.340 -0.001 0.000 0.297 119 R C 0.147 176.464 176.300 0.028 0.000 0.951 119 R CA 0.423 56.547 56.100 0.040 0.000 1.103 119 R CB 1.626 31.946 30.300 0.034 0.000 1.283 119 R HN 0.904 nan 8.270 nan 0.000 0.534 120 G N -0.121 108.704 108.800 0.042 0.000 2.333 120 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.288 120 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.288 120 G C -0.547 174.350 174.900 -0.004 0.000 1.286 120 G CA -0.482 44.622 45.100 0.006 0.000 0.865 120 G HN -0.145 nan 8.290 nan 0.000 0.506 121 D N 0.016 120.379 120.400 -0.062 0.000 2.123 121 D HA -0.073 4.567 4.640 -0.001 0.000 0.196 121 D C 2.254 178.382 176.300 -0.287 0.000 0.992 121 D CA 2.304 56.250 54.000 -0.090 0.000 0.833 121 D CB 0.001 40.742 40.800 -0.099 0.000 0.954 121 D HN 0.607 nan 8.370 nan 0.000 0.455 122 S N -1.078 114.325 115.700 -0.496 0.000 2.952 122 S HA 0.299 4.768 4.470 -0.001 0.000 0.251 122 S C 0.386 174.374 174.600 -1.020 0.000 1.021 122 S CA -0.708 56.819 58.200 -1.123 0.000 1.067 122 S CB 1.153 63.988 63.200 -0.609 0.000 1.002 122 S HN -0.094 nan 8.310 nan 0.000 0.574 123 R N 0.547 120.799 120.500 -0.413 0.000 2.744 123 R HA 0.781 5.120 4.340 -0.001 0.000 0.279 123 R C -0.624 175.841 176.300 0.275 0.000 0.977 123 R CA -0.336 55.762 56.100 -0.003 0.000 0.906 123 R CB 1.897 32.185 30.300 -0.020 0.000 1.197 123 R HN 0.334 nan 8.270 nan 0.000 0.463 124 G N -0.079 108.874 108.800 0.256 0.000 2.753 124 G HA2 0.256 4.215 3.960 -0.001 0.000 0.295 124 G HA3 0.256 4.215 3.960 -0.001 0.000 0.295 124 G C -1.193 173.751 174.900 0.074 0.000 1.437 124 G CA -0.289 44.914 45.100 0.172 0.000 1.094 124 G HN 0.347 nan 8.290 nan 0.000 0.540 125 S N 1.468 117.186 115.700 0.030 0.000 2.513 125 S HA 0.466 4.935 4.470 -0.001 0.000 0.276 125 S C 0.669 175.260 174.600 -0.016 0.000 1.254 125 S CA -0.680 57.526 58.200 0.011 0.000 1.053 125 S CB 0.203 63.406 63.200 0.004 0.000 0.958 125 S HN 0.440 nan 8.310 nan 0.000 0.491 126 L N 6.608 127.825 121.223 -0.011 0.000 2.410 126 L HA 0.143 4.483 4.340 -0.001 0.000 0.273 126 L C 1.454 178.312 176.870 -0.020 0.000 1.144 126 L CA -0.305 54.522 54.840 -0.022 0.000 0.863 126 L CB 0.307 42.363 42.059 -0.005 0.000 1.140 126 L HN 0.776 nan 8.230 nan 0.000 0.463 127 L N 2.100 123.303 121.223 -0.032 0.000 2.083 127 L HA -0.104 4.235 4.340 -0.001 0.000 0.209 127 L C 0.966 177.827 176.870 -0.016 0.000 1.083 127 L CA 0.996 55.821 54.840 -0.026 0.000 0.752 127 L CB -0.333 41.707 42.059 -0.032 0.000 0.899 127 L HN 0.742 nan 8.230 nan 0.000 0.433 128 S N -0.956 114.734 115.700 -0.015 0.000 2.532 128 S HA 0.558 5.027 4.470 -0.001 0.000 0.299 128 S C -2.565 172.027 174.600 -0.012 0.000 1.105 128 S CA -1.617 56.575 58.200 -0.015 0.000 1.018 128 S CB 1.649 64.837 63.200 -0.020 0.000 1.021 128 S HN -0.128 nan 8.310 nan 0.000 0.483 129 P HA 0.320 nan 4.420 nan 0.000 0.270 129 P C -0.785 176.512 177.300 -0.004 0.000 1.223 129 P CA -0.407 62.696 63.100 0.006 0.000 0.785 129 P CB 0.436 32.142 31.700 0.010 0.000 0.923 130 R N 1.042 121.556 120.500 0.023 0.000 2.795 130 R HA 0.498 4.837 4.340 -0.001 0.000 0.275 130 R C -2.622 173.722 176.300 0.074 0.000 0.981 130 R CA -2.451 53.656 56.100 0.013 0.000 0.917 130 R CB 0.706 31.042 30.300 0.060 0.000 1.202 130 R HN 0.279 nan 8.270 nan 0.000 0.469 131 P HA -0.027 nan 4.420 nan 0.000 0.265 131 P C 1.111 178.524 177.300 0.188 0.000 1.193 131 P CA -0.010 63.159 63.100 0.115 0.000 0.765 131 P CB 0.574 32.337 31.700 0.106 0.000 0.823 132 V N 2.765 122.769 119.914 0.151 0.000 2.324 132 V HA -0.309 3.811 4.120 -0.001 0.000 0.250 132 V C 2.402 178.605 176.094 0.182 0.000 1.060 132 V CA 2.808 65.207 62.300 0.164 0.000 1.042 132 V CB -1.454 30.439 31.823 0.116 0.000 0.650 132 V HN 0.758 nan 8.190 nan 0.000 0.450 133 S N -0.537 115.261 115.700 0.164 0.000 2.400 133 S HA -0.317 4.153 4.470 -0.001 0.000 0.232 133 S C 1.979 176.711 174.600 0.220 0.000 1.025 133 S CA 1.945 60.242 58.200 0.160 0.000 0.993 133 S CB -0.807 62.472 63.200 0.133 0.000 0.808 133 S HN 0.691 nan 8.310 nan 0.000 0.478 134 Y N 1.920 122.304 120.300 0.140 0.000 2.293 134 Y HA 0.202 4.751 4.550 -0.001 0.000 0.291 134 Y C 1.790 177.867 175.900 0.295 0.000 1.137 134 Y CA 1.129 59.345 58.100 0.194 0.000 1.202 134 Y CB -0.186 38.342 38.460 0.113 0.000 0.990 134 Y HN 0.264 nan 8.280 nan 0.000 0.537 135 L N -0.091 121.228 121.223 0.159 0.000 2.477 135 L HA 0.058 4.398 4.340 -0.001 0.000 0.220 135 L C 0.737 177.723 176.870 0.193 0.000 1.106 135 L CA -0.002 54.936 54.840 0.163 0.000 0.851 135 L CB -0.212 42.062 42.059 0.358 0.000 0.994 135 L HN -0.146 nan 8.230 nan 0.000 0.462 136 K N 1.007 121.493 120.400 0.143 0.000 2.401 136 K HA 0.280 4.600 4.320 -0.001 0.000 0.278 136 K C 0.946 177.587 176.600 0.069 0.000 1.018 136 K CA 0.942 57.292 56.287 0.105 0.000 0.981 136 K CB 0.478 33.038 32.500 0.099 0.000 0.933 136 K HN 0.202 nan 8.250 nan 0.000 0.477 137 G N 2.054 110.897 108.800 0.072 0.000 2.175 137 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.244 137 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.244 137 G C 0.619 175.545 174.900 0.044 0.000 0.982 137 G CA 0.433 45.568 45.100 0.060 0.000 0.641 137 G HN 0.527 nan 8.290 nan 0.000 0.527 138 S N 0.434 116.181 115.700 0.080 0.000 2.539 138 S HA 0.373 4.842 4.470 -0.001 0.000 0.221 138 S C 1.216 175.967 174.600 0.250 0.000 0.987 138 S CA 0.590 58.881 58.200 0.151 0.000 0.929 138 S CB 0.436 63.748 63.200 0.187 0.000 0.832 138 S HN 1.475 nan 8.310 nan 0.000 0.492 139 S N 1.188 116.912 115.700 0.040 0.000 2.558 139 S HA 0.409 4.878 4.470 -0.001 0.000 0.293 139 S C 1.393 176.056 174.600 0.106 0.000 1.292 139 S CA 0.437 58.583 58.200 -0.090 0.000 1.063 139 S CB 0.456 63.576 63.200 -0.133 0.000 0.831 139 S HN 0.778 nan 8.310 nan 0.000 0.499 140 G N 2.094 110.978 108.800 0.141 0.000 2.195 140 G HA2 -0.108 3.852 3.960 -0.001 0.000 0.246 140 G HA3 -0.108 3.852 3.960 -0.001 0.000 0.246 140 G C 0.512 175.539 174.900 0.212 0.000 0.984 140 G CA -0.058 45.158 45.100 0.194 0.000 0.633 140 G HN 1.490 nan 8.290 nan 0.000 0.525 141 G N 1.049 109.992 108.800 0.239 0.000 2.527 141 G HA2 0.570 4.529 3.960 -0.001 0.000 0.248 141 G HA3 0.570 4.529 3.960 -0.001 0.000 0.248 141 G C -1.811 173.187 174.900 0.164 0.000 1.231 141 G CA -0.254 44.958 45.100 0.187 0.000 0.838 141 G HN 0.313 nan 8.290 nan 0.000 0.570 142 P HA 0.270 nan 4.420 nan 0.000 0.279 142 P C -0.870 176.428 177.300 -0.003 0.000 1.239 142 P CA -0.485 62.649 63.100 0.057 0.000 0.789 142 P CB 1.597 33.330 31.700 0.056 0.000 0.933 143 L N 3.578 124.754 121.223 -0.079 0.000 2.272 143 L HA 0.403 4.742 4.340 -0.001 0.000 0.289 143 L C 0.330 177.134 176.870 -0.110 0.000 1.032 143 L CA -0.164 54.572 54.840 -0.174 0.000 0.810 143 L CB 0.773 42.560 42.059 -0.452 0.000 1.205 143 L HN 0.217 nan 8.230 nan 0.000 0.422 144 L N 2.460 123.669 121.223 -0.024 0.000 2.330 144 L HA 0.663 5.003 4.340 -0.001 0.000 0.271 144 L C 0.181 177.097 176.870 0.076 0.000 1.013 144 L CA -0.951 53.913 54.840 0.040 0.000 0.816 144 L CB 1.749 43.853 42.059 0.075 0.000 1.287 144 L HN 0.695 nan 8.230 nan 0.000 0.435 145 C N -0.386 118.954 119.300 0.067 0.000 2.480 145 C HA 0.408 4.867 4.460 -0.001 0.000 0.358 145 C C -1.150 173.921 174.990 0.135 0.000 1.309 145 C CA -1.218 57.850 59.018 0.084 0.000 2.465 145 C CB 0.663 28.429 27.740 0.043 0.000 2.379 145 C HN 0.661 nan 8.230 nan 0.000 0.642 146 P HA -0.118 nan 4.420 nan 0.000 0.218 146 P C 1.784 179.053 177.300 -0.052 0.000 1.146 146 P CA 2.063 65.224 63.100 0.101 0.000 0.813 146 P CB -0.104 31.669 31.700 0.121 0.000 0.778 147 S N -1.557 114.084 115.700 -0.099 0.000 2.507 147 S HA 0.064 4.534 4.470 -0.001 0.000 0.235 147 S C 1.570 175.993 174.600 -0.294 0.000 0.988 147 S CA 1.182 59.240 58.200 -0.236 0.000 0.944 147 S CB -1.208 61.772 63.200 -0.367 0.000 0.762 147 S HN 0.307 nan 8.310 nan 0.000 0.526 148 G N -0.024 108.677 108.800 -0.164 0.000 2.159 148 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.227 148 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.227 148 G C -0.079 174.841 174.900 0.033 0.000 0.986 148 G CA 0.201 45.256 45.100 -0.076 0.000 0.651 148 G HN 0.696 nan 8.290 nan 0.000 0.523 149 H N -0.746 118.334 119.070 0.017 0.000 2.505 149 H HA 0.516 5.071 4.556 -0.001 0.000 0.355 149 H C 0.133 175.466 175.328 0.009 0.000 1.179 149 H CA -0.772 55.284 56.048 0.015 0.000 1.343 149 H CB 1.815 31.585 29.762 0.014 0.000 1.501 149 H HN 0.083 nan 8.280 nan 0.000 0.569 150 V N 3.206 123.204 119.914 0.140 0.000 2.432 150 V HA -0.032 4.087 4.120 -0.001 0.000 0.275 150 V C 1.160 177.269 176.094 0.026 0.000 1.043 150 V CA -0.009 62.326 62.300 0.059 0.000 0.925 150 V CB 1.233 33.085 31.823 0.048 0.000 0.985 150 V HN 0.744 nan 8.190 nan 0.000 0.466 151 V N 2.001 121.904 119.914 -0.018 0.000 3.431 151 V HA 0.744 4.864 4.120 -0.001 0.000 0.253 151 V C 0.694 176.787 176.094 -0.001 0.000 1.184 151 V CA 1.058 63.344 62.300 -0.024 0.000 1.104 151 V CB 0.137 31.915 31.823 -0.076 0.000 0.799 151 V HN 0.991 nan 8.190 nan 0.000 0.462 152 G N 0.502 109.273 108.800 -0.048 0.000 2.441 152 G HA2 0.582 4.541 3.960 -0.001 0.000 0.294 152 G HA3 0.582 4.541 3.960 -0.001 0.000 0.294 152 G C -1.643 173.295 174.900 0.064 0.000 1.393 152 G CA -0.315 44.838 45.100 0.089 0.000 0.796 152 G HN 0.863 nan 8.290 nan 0.000 0.494 153 I N -2.543 118.128 120.570 0.167 0.000 2.646 153 I HA 0.776 4.945 4.170 -0.001 0.000 0.299 153 I C -0.744 175.565 176.117 0.320 0.000 1.036 153 I CA -1.226 60.187 61.300 0.188 0.000 1.074 153 I CB 2.271 40.370 38.000 0.165 0.000 1.258 153 I HN 0.366 nan 8.210 nan 0.000 0.430 154 F N 5.007 125.033 119.950 0.126 0.000 2.571 154 F HA 0.261 4.788 4.527 -0.001 0.000 0.384 154 F C 1.036 176.933 175.800 0.161 0.000 1.058 154 F CA -0.110 57.980 58.000 0.150 0.000 1.200 154 F CB 0.550 39.611 39.000 0.102 0.000 1.077 154 F HN 0.740 nan 8.300 nan 0.000 0.558 155 R N 3.731 124.350 120.500 0.199 0.000 2.194 155 R HA 0.598 4.938 4.340 -0.001 0.000 0.194 155 R C -0.731 175.456 176.300 -0.189 0.000 0.985 155 R CA 0.718 56.815 56.100 -0.005 0.000 1.104 155 R CB 0.361 30.713 30.300 0.086 0.000 1.092 155 R HN 0.653 nan 8.270 nan 0.000 0.555 156 A N 0.157 122.907 122.820 -0.117 0.000 2.594 156 A HA 0.742 5.061 4.320 -0.001 0.000 0.295 156 A C -1.681 176.020 177.584 0.196 0.000 1.071 156 A CA -0.500 51.485 52.037 -0.087 0.000 0.685 156 A CB 1.631 20.608 19.000 -0.039 0.000 1.285 156 A HN 0.294 nan 8.150 nan 0.000 0.405 157 A N 0.650 123.573 122.820 0.171 0.000 2.305 157 A HA 0.652 4.972 4.320 -0.001 0.000 0.322 157 A C -0.444 177.230 177.584 0.150 0.000 1.187 157 A CA -0.441 51.768 52.037 0.286 0.000 0.825 157 A CB 0.718 19.904 19.000 0.310 0.000 1.164 157 A HN 1.383 nan 8.150 nan 0.000 0.498 158 V N 2.332 122.329 119.914 0.138 0.000 2.408 158 V HA 0.424 4.544 4.120 -0.001 0.000 0.267 158 V C 0.286 176.426 176.094 0.076 0.000 1.047 158 V CA -0.176 62.174 62.300 0.084 0.000 0.937 158 V CB -0.465 31.400 31.823 0.070 0.000 0.999 158 V HN 1.182 nan 8.190 nan 0.000 0.472 159 C N 2.355 121.691 119.300 0.060 0.000 3.241 159 C HA 0.940 5.399 4.460 -0.001 0.000 0.312 159 C C -0.334 174.680 174.990 0.040 0.000 1.350 159 C CA -0.567 58.485 59.018 0.057 0.000 1.415 159 C CB 1.643 29.426 27.740 0.070 0.000 1.770 159 C HN 0.705 nan 8.230 nan 0.000 0.466 160 T N 1.158 115.734 114.554 0.037 0.000 2.991 160 T HA 0.609 4.958 4.350 -0.001 0.000 0.303 160 T C -0.272 174.445 174.700 0.028 0.000 1.015 160 T CA -0.599 61.517 62.100 0.027 0.000 1.007 160 T CB 1.067 69.948 68.868 0.022 0.000 1.034 160 T HN 0.966 nan 8.240 nan 0.000 0.446 161 R N 1.649 122.164 120.500 0.025 0.000 3.416 161 R HA -0.223 4.116 4.340 -0.001 0.000 0.263 161 R C 1.177 177.496 176.300 0.031 0.000 1.053 161 R CA 0.856 56.970 56.100 0.024 0.000 0.705 161 R CB -1.983 28.329 30.300 0.020 0.000 1.124 161 R HN 1.414 nan 8.270 nan 0.000 0.444 162 G N -1.740 107.084 108.800 0.038 0.000 2.179 162 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.260 162 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.260 162 G C 0.089 175.024 174.900 0.058 0.000 0.977 162 G CA 0.083 45.212 45.100 0.049 0.000 0.641 162 G HN 0.297 nan 8.290 nan 0.000 0.533 163 V N 0.824 120.769 119.914 0.052 0.000 2.417 163 V HA 0.799 4.919 4.120 -0.001 0.000 0.291 163 V C 0.548 176.680 176.094 0.063 0.000 1.024 163 V CA -0.332 62.000 62.300 0.054 0.000 0.861 163 V CB 1.623 33.468 31.823 0.036 0.000 0.985 163 V HN 1.090 nan 8.190 nan 0.000 0.436 164 A N 4.456 127.324 122.820 0.081 0.000 2.290 164 A HA 0.616 4.936 4.320 -0.001 0.000 0.310 164 A C 0.744 178.367 177.584 0.065 0.000 1.202 164 A CA -0.537 51.554 52.037 0.090 0.000 0.837 164 A CB 0.553 19.634 19.000 0.134 0.000 1.139 164 A HN 0.996 nan 8.150 nan 0.000 0.509 165 K N 1.441 121.874 120.400 0.055 0.000 2.380 165 K HA 0.605 4.924 4.320 -0.001 0.000 0.198 165 K C 0.255 176.878 176.600 0.037 0.000 1.070 165 K CA 0.678 56.987 56.287 0.038 0.000 1.040 165 K CB 0.573 33.091 32.500 0.029 0.000 0.903 165 K HN 0.818 nan 8.250 nan 0.000 0.549 166 A N 0.857 123.710 122.820 0.055 0.000 2.586 166 A HA 0.570 4.889 4.320 -0.001 0.000 0.290 166 A C -1.497 176.147 177.584 0.100 0.000 1.086 166 A CA -0.541 51.532 52.037 0.060 0.000 0.665 166 A CB 1.574 20.609 19.000 0.057 0.000 1.279 166 A HN 0.238 nan 8.150 nan 0.000 0.423 167 V N -1.101 118.885 119.914 0.121 0.000 2.735 167 V HA 0.789 4.908 4.120 -0.001 0.000 0.310 167 V C -0.891 175.376 176.094 0.289 0.000 1.061 167 V CA -0.551 61.886 62.300 0.228 0.000 0.913 167 V CB 1.612 33.463 31.823 0.046 0.000 1.005 167 V HN 1.009 nan 8.190 nan 0.000 0.428 168 D N 3.187 123.777 120.400 0.316 0.000 2.193 168 D HA 0.690 5.330 4.640 -0.001 0.000 0.244 168 D C -0.639 175.852 176.300 0.318 0.000 1.064 168 D CA -0.345 53.765 54.000 0.184 0.000 0.845 168 D CB 1.401 42.247 40.800 0.077 0.000 1.148 168 D HN 0.681 nan 8.370 nan 0.000 0.464 169 F N 1.437 121.461 119.950 0.123 0.000 2.603 169 F HA 0.582 5.108 4.527 -0.001 0.000 0.317 169 F C -0.961 174.868 175.800 0.048 0.000 1.066 169 F CA -1.464 56.610 58.000 0.123 0.000 0.941 169 F CB 0.731 39.801 39.000 0.117 0.000 1.291 169 F HN 0.119 nan 8.300 nan 0.000 0.472 170 I N 4.254 124.941 120.570 0.195 0.000 2.363 170 I HA 0.259 4.428 4.170 -0.001 0.000 0.292 170 I C -2.146 174.057 176.117 0.143 0.000 1.075 170 I CA -1.854 59.482 61.300 0.060 0.000 1.333 170 I CB 0.663 38.675 38.000 0.019 0.000 1.415 170 I HN 0.344 nan 8.210 nan 0.000 0.502 171 P HA 0.006 nan 4.420 nan 0.000 0.275 171 P C 1.114 178.398 177.300 -0.027 0.000 1.228 171 P CA -0.281 62.894 63.100 0.125 0.000 0.786 171 P CB 1.132 32.859 31.700 0.046 0.000 0.927 172 V N 0.510 120.404 119.914 -0.034 0.000 2.453 172 V HA -0.284 3.835 4.120 -0.001 0.000 0.252 172 V C 1.883 177.880 176.094 -0.163 0.000 1.068 172 V CA 1.894 64.107 62.300 -0.146 0.000 1.070 172 V CB -1.800 29.964 31.823 -0.098 0.000 0.664 172 V HN 0.318 nan 8.190 nan 0.000 0.461 173 E N 1.441 121.584 120.200 -0.095 0.000 2.097 173 E HA -0.178 4.171 4.350 -0.001 0.000 0.196 173 E C 2.435 178.955 176.600 -0.133 0.000 1.000 173 E CA 1.927 58.270 56.400 -0.095 0.000 0.804 173 E CB -0.702 28.962 29.700 -0.059 0.000 0.740 173 E HN 0.663 nan 8.360 nan 0.000 0.454 174 S N -0.165 115.445 115.700 -0.149 0.000 2.400 174 S HA -0.168 4.301 4.470 -0.001 0.000 0.232 174 S C 1.827 176.266 174.600 -0.267 0.000 1.025 174 S CA 1.270 59.366 58.200 -0.173 0.000 0.993 174 S CB -0.189 62.916 63.200 -0.159 0.000 0.808 174 S HN 0.254 nan 8.310 nan 0.000 0.478 175 M N 0.782 120.135 119.600 -0.411 0.000 2.254 175 M HA -0.073 4.406 4.480 -0.001 0.000 0.265 175 M C 2.046 178.110 176.300 -0.393 0.000 1.066 175 M CA 1.076 55.963 55.300 -0.688 0.000 1.123 175 M CB -0.374 31.578 32.600 -1.079 0.000 1.388 175 M HN 0.304 nan 8.290 nan 0.000 0.425 176 E N -0.118 119.934 120.200 -0.247 0.000 2.031 176 E HA -0.151 4.198 4.350 -0.001 0.000 0.193 176 E C 1.966 178.494 176.600 -0.120 0.000 0.994 176 E CA 1.824 58.137 56.400 -0.145 0.000 0.800 176 E CB -0.393 29.247 29.700 -0.101 0.000 0.752 176 E HN 0.458 nan 8.360 nan 0.000 0.447 177 T N 0.905 115.390 114.554 -0.115 0.000 2.684 177 T HA -0.164 4.186 4.350 -0.001 0.000 0.267 177 T C 2.099 176.760 174.700 -0.064 0.000 1.036 177 T CA 1.849 63.903 62.100 -0.077 0.000 1.148 177 T CB -0.521 68.302 68.868 -0.075 0.000 0.863 177 T HN 0.175 nan 8.240 nan 0.000 0.436 178 T N 2.196 116.695 114.554 -0.091 0.000 2.708 178 T HA -0.005 4.344 4.350 -0.001 0.000 0.266 178 T C 2.095 176.774 174.700 -0.035 0.000 1.037 178 T CA 1.193 63.270 62.100 -0.037 0.000 1.146 178 T CB -0.376 68.482 68.868 -0.016 0.000 0.865 178 T HN 0.328 nan 8.240 nan 0.000 0.435 179 M N 0.864 120.343 119.600 -0.201 0.000 2.086 179 M HA -0.122 4.358 4.480 -0.001 0.000 0.261 179 M C 3.066 179.393 176.300 0.046 0.000 1.067 179 M CA 2.055 57.217 55.300 -0.230 0.000 1.116 179 M CB -0.499 31.930 32.600 -0.286 0.000 1.348 179 M HN 0.275 nan 8.290 nan 0.000 0.407 180 R N 0.571 121.074 120.500 0.005 0.000 2.073 180 R HA 0.020 4.360 4.340 -0.001 0.000 0.234 180 R C 2.242 178.570 176.300 0.047 0.000 1.134 180 R CA 1.940 58.058 56.100 0.029 0.000 0.952 180 R CB -1.942 28.360 30.300 0.002 0.000 0.850 180 R HN 0.565 nan 8.270 nan 0.000 0.433 181 A N 0.601 123.444 122.820 0.038 0.000 1.978 181 A HA 0.249 4.568 4.320 -0.001 0.000 0.220 181 A C 2.068 179.694 177.584 0.070 0.000 1.170 181 A CA 1.615 53.677 52.037 0.042 0.000 0.636 181 A CB -0.965 18.052 19.000 0.029 0.000 0.810 181 A HN 0.988 nan 8.150 nan 0.000 0.448 182 S N 0.000 115.775 115.700 0.125 0.000 2.498 182 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 182 S CA 0.000 58.289 58.200 0.148 0.000 1.107 182 S CB 0.000 63.367 63.200 0.279 0.000 0.593 182 S HN 0.000 nan 8.310 nan 0.000 0.517