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 1o7t_1_H DATA FIRST_RESID 1 DATA SEQUENCE DITVYNGQHK EAAQAVADAF TRATGIKVKL NSAKGDQLAG QIKEEGSRSP DATA SEQUENCE ADVFYSEQIP ALATLSAANL LEPLPASTIN ETRGKGVPVA AKKDWVALSG DATA SEQUENCE RSRVVVYDTR KLSEKDLEKS VLNYATPKWK NRIGYVPTSG AFLEQIVAIV DATA SEQUENCE KLKGEAAALK WLKGLKEYGK PYAKNSVALQ AVENGEVDAA LINNYYWHAF DATA SEQUENCE AREKGVQNVH TRLNFVRHRD PGALVTYSGA AVLKSSQNKD EAKKFVAFLA DATA SEQUENCE GKEGQRALTA VRAEYPLNPH VVSTFNLEPI AKLEAPQVSA TTVSEKEHAT DATA SEQUENCE RLLEQAGMK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.305 176.300 0.008 0.000 2.045 1 D CA 0.000 54.008 54.000 0.013 0.000 0.868 1 D CB 0.000 40.800 40.800 0.001 0.000 0.688 2 I N -2.769 117.791 120.570 -0.017 0.000 3.108 2 I HA 0.816 4.986 4.170 -0.000 0.000 0.312 2 I C -0.711 175.376 176.117 -0.049 0.000 1.095 2 I CA -0.768 60.512 61.300 -0.034 0.000 1.000 2 I CB 2.528 40.496 38.000 -0.054 0.000 1.229 2 I HN -0.047 nan 8.210 nan 0.000 0.454 3 T N 2.476 117.025 114.554 -0.007 0.000 2.797 3 T HA 0.595 4.945 4.350 -0.000 0.000 0.279 3 T C -0.525 174.229 174.700 0.091 0.000 0.991 3 T CA -0.396 61.730 62.100 0.043 0.000 0.979 3 T CB 1.708 70.632 68.868 0.093 0.000 0.943 3 T HN 0.398 nan 8.240 nan 0.000 0.444 4 V N 3.945 123.935 119.914 0.128 0.000 2.540 4 V HA 0.355 4.475 4.120 -0.000 0.000 0.302 4 V C -1.151 175.184 176.094 0.403 0.000 1.035 4 V CA -0.963 61.482 62.300 0.242 0.000 0.873 4 V CB 1.456 33.379 31.823 0.167 0.000 0.992 4 V HN 0.760 nan 8.190 nan 0.000 0.428 5 Y N 3.457 123.890 120.300 0.222 0.000 2.535 5 Y HA 0.353 4.903 4.550 -0.000 0.000 0.349 5 Y C 0.546 176.675 175.900 0.382 0.000 0.992 5 Y CA -0.885 57.369 58.100 0.257 0.000 1.248 5 Y CB 0.562 39.156 38.460 0.223 0.000 1.124 5 Y HN 0.640 nan 8.280 nan 0.000 0.520 6 N N 1.472 120.354 118.700 0.303 0.000 2.426 6 N HA 0.314 5.054 4.740 -0.000 0.000 0.257 6 N C 0.919 176.508 175.510 0.131 0.000 1.002 6 N CA 0.076 53.245 53.050 0.198 0.000 0.942 6 N CB 1.178 39.709 38.487 0.073 0.000 1.112 6 N HN 0.762 nan 8.380 nan 0.000 0.499 7 G N 1.813 110.682 108.800 0.115 0.000 2.662 7 G HA2 -0.091 3.868 3.960 -0.000 0.000 0.212 7 G HA3 -0.091 3.868 3.960 -0.000 0.000 0.212 7 G C 0.621 175.510 174.900 -0.018 0.000 1.141 7 G CA 0.156 45.306 45.100 0.083 0.000 0.797 7 G HN 0.579 nan 8.290 nan 0.000 0.531 8 Q N 0.301 120.032 119.800 -0.115 0.000 2.492 8 Q HA 0.158 4.498 4.340 -0.000 0.000 0.238 8 Q C 0.064 175.986 176.000 -0.131 0.000 1.045 8 Q CA -0.588 55.102 55.803 -0.190 0.000 0.934 8 Q CB 0.212 28.671 28.738 -0.466 0.000 1.276 8 Q HN 0.422 nan 8.270 nan 0.000 0.521 9 H N 1.717 120.653 119.070 -0.223 0.000 3.094 9 H HA -0.012 4.544 4.556 -0.000 0.000 0.320 9 H C 0.461 175.693 175.328 -0.160 0.000 1.000 9 H CA 1.184 57.120 56.048 -0.188 0.000 1.413 9 H CB 0.683 30.305 29.762 -0.233 0.000 1.405 9 H HN 0.725 nan 8.280 nan 0.000 0.586 10 K N 3.366 123.474 120.400 -0.487 0.000 2.063 10 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 10 K C 1.903 178.287 176.600 -0.360 0.000 1.048 10 K CA 1.844 57.910 56.287 -0.368 0.000 0.928 10 K CB 0.053 32.382 32.500 -0.285 0.000 0.713 10 K HN 0.776 nan 8.250 nan 0.000 0.442 11 E N 0.630 120.494 120.200 -0.560 0.000 2.106 11 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 11 E C 1.919 178.468 176.600 -0.085 0.000 0.984 11 E CA 0.847 57.108 56.400 -0.232 0.000 0.806 11 E CB 0.012 29.637 29.700 -0.124 0.000 0.750 11 E HN 0.307 nan 8.360 nan 0.000 0.458 12 A N 1.179 123.964 122.820 -0.058 0.000 1.902 12 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 12 A C 2.355 179.907 177.584 -0.053 0.000 1.181 12 A CA 1.795 53.826 52.037 -0.011 0.000 0.623 12 A CB -0.651 18.337 19.000 -0.020 0.000 0.818 12 A HN 0.408 nan 8.150 nan 0.000 0.443 13 A N -1.346 121.390 122.820 -0.139 0.000 1.898 13 A HA -0.067 4.252 4.320 -0.000 0.000 0.214 13 A C 2.104 179.707 177.584 0.031 0.000 1.183 13 A CA 1.780 53.748 52.037 -0.114 0.000 0.622 13 A CB -0.452 18.414 19.000 -0.224 0.000 0.824 13 A HN 0.476 nan 8.150 nan 0.000 0.444 14 Q N -0.072 119.719 119.800 -0.016 0.000 2.291 14 Q HA -0.009 4.331 4.340 -0.000 0.000 0.206 14 Q C 1.876 177.912 176.000 0.061 0.000 0.976 14 Q CA 1.665 57.476 55.803 0.013 0.000 0.875 14 Q CB -0.480 28.241 28.738 -0.029 0.000 0.927 14 Q HN 0.599 nan 8.270 nan 0.000 0.450 15 A N -1.139 121.724 122.820 0.071 0.000 1.874 15 A HA -0.045 4.275 4.320 -0.000 0.000 0.214 15 A C 2.142 179.841 177.584 0.192 0.000 1.189 15 A CA 1.278 53.380 52.037 0.108 0.000 0.615 15 A CB -0.568 18.487 19.000 0.092 0.000 0.830 15 A HN 0.237 nan 8.150 nan 0.000 0.443 16 V N -0.062 119.997 119.914 0.242 0.000 2.667 16 V HA -0.157 3.963 4.120 -0.000 0.000 0.252 16 V C 2.941 179.307 176.094 0.452 0.000 1.065 16 V CA 1.619 64.169 62.300 0.416 0.000 1.083 16 V CB -0.883 31.208 31.823 0.448 0.000 0.692 16 V HN 0.600 nan 8.190 nan 0.000 0.468 17 A N -0.075 122.937 122.820 0.320 0.000 1.855 17 A HA -0.200 4.120 4.320 -0.000 0.000 0.215 17 A C 2.047 179.748 177.584 0.195 0.000 1.191 17 A CA 1.821 53.994 52.037 0.227 0.000 0.613 17 A CB -0.537 18.523 19.000 0.100 0.000 0.829 17 A HN 0.511 nan 8.150 nan 0.000 0.442 18 D N 0.200 120.690 120.400 0.150 0.000 2.117 18 D HA -0.050 4.590 4.640 -0.000 0.000 0.198 18 D C 2.190 178.576 176.300 0.144 0.000 0.982 18 D CA 1.478 55.544 54.000 0.110 0.000 0.828 18 D CB -0.475 40.372 40.800 0.078 0.000 0.967 18 D HN 0.403 nan 8.370 nan 0.000 0.464 19 A N 0.295 123.250 122.820 0.225 0.000 2.076 19 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 19 A C 1.920 179.723 177.584 0.366 0.000 1.160 19 A CA 0.942 53.158 52.037 0.298 0.000 0.653 19 A CB -0.697 18.536 19.000 0.388 0.000 0.801 19 A HN 0.253 nan 8.150 nan 0.000 0.455 20 F N 0.637 120.600 119.950 0.021 0.000 2.104 20 F HA -0.024 4.503 4.527 -0.000 0.000 0.288 20 F C 2.426 178.128 175.800 -0.163 0.000 1.107 20 F CA 2.095 59.856 58.000 -0.398 0.000 1.208 20 F CB -0.866 37.686 39.000 -0.746 0.000 1.033 20 F HN 0.154 nan 8.300 nan 0.000 0.478 21 T N 1.792 116.229 114.554 -0.195 0.000 2.714 21 T HA -0.286 4.064 4.350 -0.000 0.000 0.268 21 T C 2.067 176.629 174.700 -0.231 0.000 1.036 21 T CA 2.015 63.959 62.100 -0.261 0.000 1.148 21 T CB -0.427 68.403 68.868 -0.063 0.000 0.856 21 T HN 0.274 nan 8.240 nan 0.000 0.462 22 R N 0.767 121.199 120.500 -0.113 0.000 2.082 22 R HA -0.043 4.297 4.340 -0.000 0.000 0.234 22 R C 2.876 179.126 176.300 -0.083 0.000 1.136 22 R CA 1.601 57.664 56.100 -0.062 0.000 0.935 22 R CB -0.615 29.691 30.300 0.010 0.000 0.842 22 R HN 0.439 nan 8.270 nan 0.000 0.430 23 A N 0.542 123.315 122.820 -0.080 0.000 1.897 23 A HA -0.112 4.208 4.320 -0.000 0.000 0.215 23 A C 2.181 179.682 177.584 -0.137 0.000 1.181 23 A CA 1.815 53.819 52.037 -0.055 0.000 0.620 23 A CB -0.534 18.499 19.000 0.056 0.000 0.821 23 A HN 0.524 nan 8.150 nan 0.000 0.443 24 T N -4.634 109.725 114.554 -0.326 0.000 3.065 24 T HA 0.383 4.733 4.350 -0.000 0.000 0.252 24 T C 1.478 176.001 174.700 -0.295 0.000 1.099 24 T CA 1.115 62.998 62.100 -0.362 0.000 1.063 24 T CB 0.046 68.509 68.868 -0.676 0.000 0.948 24 T HN 1.641 nan 8.240 nan 0.000 0.506 25 G N 1.621 110.256 108.800 -0.275 0.000 2.175 25 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.265 25 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.265 25 G C 0.057 174.850 174.900 -0.179 0.000 0.979 25 G CA 0.317 45.311 45.100 -0.176 0.000 0.663 25 G HN 0.668 nan 8.290 nan 0.000 0.533 26 I N 1.086 121.475 120.570 -0.301 0.000 2.297 26 I HA 0.278 4.448 4.170 -0.000 0.000 0.291 26 I C 0.850 176.910 176.117 -0.095 0.000 1.033 26 I CA -0.598 60.599 61.300 -0.171 0.000 1.253 26 I CB 1.192 39.122 38.000 -0.116 0.000 1.396 26 I HN 0.103 nan 8.210 nan 0.000 0.476 27 K N 5.522 125.901 120.400 -0.034 0.000 2.273 27 K HA 0.621 4.941 4.320 -0.000 0.000 0.240 27 K C -0.995 175.601 176.600 -0.006 0.000 1.056 27 K CA -0.357 55.921 56.287 -0.015 0.000 0.910 27 K CB 1.143 33.627 32.500 -0.026 0.000 1.196 27 K HN 0.369 nan 8.250 nan 0.000 0.509 28 V N 1.793 121.676 119.914 -0.051 0.000 2.817 28 V HA 0.173 4.293 4.120 -0.000 0.000 0.303 28 V C -1.349 174.696 176.094 -0.081 0.000 1.151 28 V CA -1.084 61.137 62.300 -0.131 0.000 0.929 28 V CB 1.562 33.198 31.823 -0.311 0.000 1.030 28 V HN 0.797 nan 8.190 nan 0.000 0.427 29 K N 5.278 125.643 120.400 -0.058 0.000 2.183 29 K HA 0.689 5.009 4.320 -0.000 0.000 0.274 29 K C -1.238 175.358 176.600 -0.007 0.000 1.009 29 K CA -0.145 56.129 56.287 -0.021 0.000 0.888 29 K CB 1.043 33.544 32.500 0.002 0.000 1.078 29 K HN 0.653 nan 8.250 nan 0.000 0.459 30 L N 4.237 125.454 121.223 -0.010 0.000 2.301 30 L HA 0.372 4.712 4.340 -0.000 0.000 0.278 30 L C -0.269 176.582 176.870 -0.032 0.000 1.022 30 L CA -0.810 54.030 54.840 0.001 0.000 0.854 30 L CB 0.954 43.007 42.059 -0.009 0.000 1.226 30 L HN 0.688 nan 8.230 nan 0.000 0.429 31 N N 1.727 120.390 118.700 -0.060 0.000 3.229 31 N HA 0.114 4.854 4.740 -0.000 0.000 0.275 31 N C -0.347 175.027 175.510 -0.226 0.000 1.225 31 N CA -0.080 52.852 53.050 -0.198 0.000 1.119 31 N CB 0.520 38.773 38.487 -0.390 0.000 1.392 31 N HN 0.443 nan 8.380 nan 0.000 0.520 32 S N 1.170 116.805 115.700 -0.108 0.000 2.572 32 S HA 0.649 5.119 4.470 -0.000 0.000 0.279 32 S C -0.220 174.335 174.600 -0.076 0.000 1.341 32 S CA -0.175 57.987 58.200 -0.062 0.000 1.043 32 S CB 0.933 64.103 63.200 -0.050 0.000 0.887 32 S HN 0.700 nan 8.310 nan 0.000 0.516 33 A N 2.402 125.210 122.820 -0.021 0.000 2.581 33 A HA 0.365 4.685 4.320 -0.000 0.000 0.309 33 A C -0.817 176.806 177.584 0.065 0.000 1.022 33 A CA -1.057 50.976 52.037 -0.006 0.000 0.833 33 A CB 0.373 19.338 19.000 -0.059 0.000 1.208 33 A HN 0.656 nan 8.150 nan 0.000 0.388 34 K N 0.807 121.247 120.400 0.066 0.000 2.599 34 K HA -0.065 4.255 4.320 -0.000 0.000 0.275 34 K C 1.613 178.317 176.600 0.172 0.000 0.983 34 K CA 0.916 57.264 56.287 0.100 0.000 1.076 34 K CB 0.380 32.926 32.500 0.078 0.000 0.822 34 K HN 1.092 nan 8.250 nan 0.000 0.485 35 G N 2.871 111.805 108.800 0.222 0.000 2.462 35 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.220 35 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.220 35 G C 0.971 176.061 174.900 0.317 0.000 1.121 35 G CA 1.200 46.546 45.100 0.410 0.000 0.758 35 G HN 0.840 nan 8.290 nan 0.000 0.559 36 D N 0.525 121.027 120.400 0.170 0.000 2.137 36 D HA -0.097 4.543 4.640 -0.000 0.000 0.202 36 D C 2.279 178.619 176.300 0.067 0.000 0.970 36 D CA 0.850 54.914 54.000 0.106 0.000 0.837 36 D CB -0.808 40.040 40.800 0.080 0.000 0.981 36 D HN 0.419 nan 8.370 nan 0.000 0.475 37 Q N 0.419 120.259 119.800 0.067 0.000 2.030 37 Q HA -0.072 4.268 4.340 -0.000 0.000 0.204 37 Q C 2.670 178.685 176.000 0.025 0.000 0.986 37 Q CA 1.135 56.963 55.803 0.041 0.000 0.843 37 Q CB -0.236 28.524 28.738 0.037 0.000 0.904 37 Q HN 0.327 nan 8.270 nan 0.000 0.420 38 L N 0.365 121.607 121.223 0.033 0.000 1.976 38 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 38 L C 2.661 179.441 176.870 -0.149 0.000 1.071 38 L CA 1.061 55.903 54.840 0.003 0.000 0.746 38 L CB -0.945 41.133 42.059 0.032 0.000 0.890 38 L HN 0.234 nan 8.230 nan 0.000 0.432 39 A N 0.668 123.336 122.820 -0.253 0.000 1.903 39 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 39 A C 2.395 179.914 177.584 -0.109 0.000 1.191 39 A CA 2.263 54.155 52.037 -0.241 0.000 0.638 39 A CB -1.468 17.486 19.000 -0.077 0.000 0.823 39 A HN 0.506 nan 8.150 nan 0.000 0.451 40 G N -0.379 108.393 108.800 -0.046 0.000 2.402 40 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 40 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 40 G C 1.631 176.520 174.900 -0.017 0.000 1.162 40 G CA 1.169 46.257 45.100 -0.019 0.000 0.777 40 G HN 0.824 nan 8.290 nan 0.000 0.539 41 Q N 0.092 119.888 119.800 -0.006 0.000 2.119 41 Q HA 0.026 4.366 4.340 -0.000 0.000 0.201 41 Q C 2.364 178.361 176.000 -0.005 0.000 0.972 41 Q CA 1.281 57.092 55.803 0.014 0.000 0.847 41 Q CB -0.484 28.287 28.738 0.056 0.000 0.903 41 Q HN 0.488 nan 8.270 nan 0.000 0.433 42 I N 0.849 121.389 120.570 -0.049 0.000 2.286 42 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 42 I C 2.425 178.496 176.117 -0.077 0.000 1.115 42 I CA 1.288 62.523 61.300 -0.109 0.000 1.392 42 I CB -0.318 37.549 38.000 -0.222 0.000 1.065 42 I HN 0.177 nan 8.210 nan 0.000 0.418 43 K N 2.032 122.397 120.400 -0.057 0.000 2.026 43 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 43 K C 1.844 178.431 176.600 -0.022 0.000 1.048 43 K CA 1.924 58.190 56.287 -0.035 0.000 0.929 43 K CB -0.235 32.251 32.500 -0.022 0.000 0.713 43 K HN 0.586 nan 8.250 nan 0.000 0.439 44 E N -0.895 119.296 120.200 -0.015 0.000 2.478 44 E HA -0.060 4.290 4.350 -0.000 0.000 0.194 44 E C 1.645 178.241 176.600 -0.007 0.000 1.045 44 E CA 0.430 56.826 56.400 -0.007 0.000 0.868 44 E CB 0.157 29.856 29.700 -0.000 0.000 0.885 44 E HN 0.464 nan 8.360 nan 0.000 0.505 45 E N 1.035 121.226 120.200 -0.014 0.000 2.057 45 E HA 0.064 4.414 4.350 -0.000 0.000 0.190 45 E C 1.185 177.771 176.600 -0.023 0.000 0.969 45 E CA 0.969 57.360 56.400 -0.014 0.000 0.812 45 E CB -0.025 29.663 29.700 -0.020 0.000 0.777 45 E HN 0.297 nan 8.360 nan 0.000 0.455 46 G N 0.323 109.101 108.800 -0.036 0.000 2.550 46 G HA2 -0.429 3.531 3.960 -0.000 0.000 0.277 46 G HA3 -0.429 3.531 3.960 -0.000 0.000 0.277 46 G C 0.828 175.707 174.900 -0.036 0.000 1.190 46 G CA 0.467 45.547 45.100 -0.032 0.000 0.971 46 G HN 0.360 nan 8.290 nan 0.000 0.559 47 S N 0.433 116.119 115.700 -0.024 0.000 2.547 47 S HA 0.002 4.472 4.470 -0.000 0.000 0.235 47 S C 2.060 176.648 174.600 -0.020 0.000 0.980 47 S CA 1.591 59.778 58.200 -0.021 0.000 0.941 47 S CB -0.319 62.873 63.200 -0.013 0.000 0.763 47 S HN 0.523 nan 8.310 nan 0.000 0.532 48 R N 0.878 121.367 120.500 -0.019 0.000 2.317 48 R HA 0.214 4.554 4.340 -0.000 0.000 0.208 48 R C 0.707 176.997 176.300 -0.016 0.000 0.914 48 R CA -0.010 56.083 56.100 -0.012 0.000 1.060 48 R CB -0.307 29.991 30.300 -0.004 0.000 1.015 48 R HN 0.254 nan 8.270 nan 0.000 0.498 49 S N 2.222 117.898 115.700 -0.040 0.000 2.537 49 S HA 0.093 4.563 4.470 -0.000 0.000 0.286 49 S C -1.569 172.989 174.600 -0.069 0.000 1.299 49 S CA -1.188 56.969 58.200 -0.071 0.000 1.067 49 S CB 0.965 64.077 63.200 -0.147 0.000 0.864 49 S HN -0.006 nan 8.310 nan 0.000 0.494 50 P HA 0.187 nan 4.420 nan 0.000 0.231 50 P C -0.130 177.147 177.300 -0.038 0.000 1.168 50 P CA 0.180 63.284 63.100 0.006 0.000 0.779 50 P CB 0.006 31.760 31.700 0.090 0.000 0.844 51 A N 0.727 123.412 122.820 -0.225 0.000 2.546 51 A HA 0.001 4.321 4.320 -0.000 0.000 0.243 51 A C 0.865 178.362 177.584 -0.145 0.000 1.063 51 A CA 0.554 52.386 52.037 -0.341 0.000 0.757 51 A CB -0.127 18.246 19.000 -1.045 0.000 0.991 51 A HN 0.002 nan 8.150 nan 0.000 0.503 52 D N 0.658 121.038 120.400 -0.033 0.000 2.379 52 D HA 0.215 4.855 4.640 -0.000 0.000 0.218 52 D C 0.113 176.447 176.300 0.055 0.000 1.006 52 D CA 1.019 55.025 54.000 0.009 0.000 0.893 52 D CB 0.521 41.335 40.800 0.023 0.000 1.019 52 D HN 0.294 nan 8.370 nan 0.000 0.503 53 V N 0.552 120.531 119.914 0.110 0.000 3.049 53 V HA 0.413 4.533 4.120 -0.000 0.000 0.309 53 V C -1.517 174.763 176.094 0.309 0.000 1.148 53 V CA -1.065 61.355 62.300 0.200 0.000 0.990 53 V CB 3.049 35.055 31.823 0.305 0.000 1.039 53 V HN -0.093 nan 8.190 nan 0.000 0.430 54 F N 3.370 123.388 119.950 0.114 0.000 2.500 54 F HA 0.575 5.102 4.527 -0.000 0.000 0.349 54 F C -1.291 174.612 175.800 0.170 0.000 1.127 54 F CA -1.451 56.642 58.000 0.156 0.000 0.998 54 F CB 1.144 40.196 39.000 0.087 0.000 1.237 54 F HN 0.516 nan 8.300 nan 0.000 0.439 55 Y N 4.945 125.192 120.300 -0.089 0.000 2.595 55 Y HA 0.387 4.937 4.550 -0.000 0.000 0.347 55 Y C 0.335 175.904 175.900 -0.551 0.000 1.025 55 Y CA -0.276 57.682 58.100 -0.236 0.000 1.295 55 Y CB 0.335 38.789 38.460 -0.010 0.000 1.147 55 Y HN 0.574 nan 8.280 nan 0.000 0.515 56 S N 2.984 118.297 115.700 -0.646 0.000 2.616 56 S HA 0.210 4.680 4.470 -0.000 0.000 0.277 56 S C 0.770 175.256 174.600 -0.189 0.000 1.234 56 S CA -0.617 57.179 58.200 -0.673 0.000 1.028 56 S CB 0.639 63.334 63.200 -0.842 0.000 0.988 56 S HN 0.755 nan 8.310 nan 0.000 0.522 57 E N 2.721 122.858 120.200 -0.106 0.000 2.501 57 E HA 0.145 4.495 4.350 -0.000 0.000 0.200 57 E C -0.153 176.433 176.600 -0.023 0.000 1.016 57 E CA -0.212 56.165 56.400 -0.038 0.000 0.921 57 E CB -0.121 29.565 29.700 -0.024 0.000 1.034 57 E HN 0.770 nan 8.360 nan 0.000 0.468 58 Q N -0.759 119.005 119.800 -0.059 0.000 2.534 58 Q HA 0.365 4.705 4.340 -0.000 0.000 0.290 58 Q C -0.173 175.741 176.000 -0.143 0.000 0.991 58 Q CA -0.875 54.899 55.803 -0.049 0.000 0.783 58 Q CB 0.796 29.532 28.738 -0.004 0.000 1.470 58 Q HN -0.134 nan 8.270 nan 0.000 0.406 59 I N 0.493 120.964 120.570 -0.165 0.000 2.731 59 I HA 0.028 4.198 4.170 -0.000 0.000 0.260 59 I C -0.788 175.168 176.117 -0.268 0.000 1.138 59 I CA -0.494 60.584 61.300 -0.370 0.000 1.461 59 I CB -1.803 35.977 38.000 -0.367 0.000 1.128 59 I HN 0.619 nan 8.210 nan 0.000 0.438 60 P HA -0.108 nan 4.420 nan 0.000 0.223 60 P C 1.358 178.652 177.300 -0.010 0.000 1.144 60 P CA 1.458 64.536 63.100 -0.037 0.000 0.783 60 P CB 0.210 31.913 31.700 0.006 0.000 0.771 61 A N -0.204 122.620 122.820 0.005 0.000 1.975 61 A HA 0.014 4.334 4.320 -0.000 0.000 0.215 61 A C 2.338 179.991 177.584 0.115 0.000 1.170 61 A CA 0.639 52.737 52.037 0.102 0.000 0.656 61 A CB -1.209 17.927 19.000 0.227 0.000 0.821 61 A HN 0.112 nan 8.150 nan 0.000 0.449 62 L N -0.784 120.425 121.223 -0.023 0.000 2.109 62 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 62 L C 3.039 179.885 176.870 -0.040 0.000 1.086 62 L CA 0.887 55.676 54.840 -0.086 0.000 0.760 62 L CB -0.603 41.126 42.059 -0.549 0.000 0.910 62 L HN 0.417 nan 8.230 nan 0.000 0.437 63 A N 0.803 123.584 122.820 -0.066 0.000 1.877 63 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 63 A C 2.475 180.118 177.584 0.099 0.000 1.186 63 A CA 2.416 54.507 52.037 0.091 0.000 0.620 63 A CB -1.074 17.972 19.000 0.077 0.000 0.822 63 A HN 0.507 nan 8.150 nan 0.000 0.443 64 T N -0.935 113.657 114.554 0.064 0.000 2.759 64 T HA -0.118 4.232 4.350 -0.000 0.000 0.269 64 T C 1.787 176.522 174.700 0.059 0.000 1.042 64 T CA 1.545 63.679 62.100 0.057 0.000 1.140 64 T CB -0.605 68.289 68.868 0.042 0.000 0.864 64 T HN 0.308 nan 8.240 nan 0.000 0.455 65 L N 0.956 122.220 121.223 0.068 0.000 2.141 65 L HA -0.004 4.336 4.340 -0.000 0.000 0.209 65 L C 3.170 180.093 176.870 0.089 0.000 1.094 65 L CA 1.237 56.115 54.840 0.062 0.000 0.763 65 L CB -0.621 41.479 42.059 0.069 0.000 0.908 65 L HN 0.370 nan 8.230 nan 0.000 0.437 66 S N 0.134 115.916 115.700 0.136 0.000 2.371 66 S HA -0.056 4.414 4.470 -0.000 0.000 0.224 66 S C 1.922 176.584 174.600 0.103 0.000 1.029 66 S CA 0.916 59.208 58.200 0.153 0.000 0.978 66 S CB -0.049 63.309 63.200 0.262 0.000 0.833 66 S HN 0.387 nan 8.310 nan 0.000 0.466 67 A N -0.106 122.771 122.820 0.095 0.000 2.255 67 A HA 0.589 4.909 4.320 -0.000 0.000 0.206 67 A C 1.425 179.038 177.584 0.048 0.000 1.193 67 A CA 0.906 52.983 52.037 0.067 0.000 0.794 67 A CB -0.596 18.444 19.000 0.065 0.000 0.794 67 A HN 0.729 nan 8.150 nan 0.000 0.481 68 A N -1.016 121.832 122.820 0.047 0.000 2.635 68 A HA 0.368 4.688 4.320 -0.000 0.000 0.279 68 A C 0.520 178.121 177.584 0.029 0.000 1.122 68 A CA 0.047 52.103 52.037 0.032 0.000 0.965 68 A CB -0.642 18.373 19.000 0.025 0.000 1.221 68 A HN 0.498 nan 8.150 nan 0.000 0.566 69 N N -0.202 118.520 118.700 0.038 0.000 2.701 69 N HA -0.170 4.570 4.740 -0.000 0.000 0.252 69 N C 0.135 175.661 175.510 0.027 0.000 1.002 69 N CA 0.427 53.497 53.050 0.034 0.000 0.758 69 N CB -0.773 37.728 38.487 0.023 0.000 0.937 69 N HN 0.560 nan 8.380 nan 0.000 0.538 70 L N -0.233 121.008 121.223 0.030 0.000 2.741 70 L HA 0.262 4.602 4.340 -0.000 0.000 0.237 70 L C -0.099 176.788 176.870 0.028 0.000 1.178 70 L CA -0.118 54.731 54.840 0.016 0.000 0.973 70 L CB 0.228 42.287 42.059 0.001 0.000 1.255 70 L HN 0.198 nan 8.230 nan 0.000 0.498 71 L N 0.629 121.881 121.223 0.049 0.000 2.381 71 L HA 0.458 4.798 4.340 -0.000 0.000 0.268 71 L C -0.481 176.421 176.870 0.053 0.000 0.997 71 L CA -0.392 54.489 54.840 0.069 0.000 0.818 71 L CB 1.889 44.020 42.059 0.120 0.000 1.310 71 L HN 0.162 nan 8.230 nan 0.000 0.416 72 E N 3.775 124.005 120.200 0.049 0.000 2.195 72 E HA 0.629 4.979 4.350 -0.000 0.000 0.271 72 E C -2.677 173.940 176.600 0.028 0.000 0.923 72 E CA -2.237 54.182 56.400 0.032 0.000 0.790 72 E CB 0.942 30.656 29.700 0.024 0.000 1.155 72 E HN 0.352 nan 8.360 nan 0.000 0.402 73 P HA -0.051 nan 4.420 nan 0.000 0.269 73 P C -0.850 176.447 177.300 -0.006 0.000 1.205 73 P CA 0.288 63.381 63.100 -0.011 0.000 0.780 73 P CB 0.421 32.110 31.700 -0.019 0.000 0.858 74 L N 2.414 123.624 121.223 -0.023 0.000 2.333 74 L HA 0.512 4.852 4.340 -0.000 0.000 0.269 74 L C -2.172 174.684 176.870 -0.024 0.000 1.010 74 L CA -2.397 52.433 54.840 -0.017 0.000 0.818 74 L CB 1.457 43.503 42.059 -0.021 0.000 1.306 74 L HN 0.208 nan 8.230 nan 0.000 0.430 75 P HA 0.079 nan 4.420 nan 0.000 0.268 75 P C 0.266 177.552 177.300 -0.022 0.000 1.205 75 P CA -0.175 62.918 63.100 -0.013 0.000 0.771 75 P CB 0.981 32.681 31.700 -0.000 0.000 0.858 76 A N 2.465 125.270 122.820 -0.026 0.000 2.093 76 A HA -0.217 4.103 4.320 -0.000 0.000 0.222 76 A C 2.095 179.664 177.584 -0.025 0.000 1.162 76 A CA 2.161 54.178 52.037 -0.032 0.000 0.655 76 A CB -1.293 17.690 19.000 -0.028 0.000 0.805 76 A HN 0.561 nan 8.150 nan 0.000 0.461 77 S N -0.285 115.406 115.700 -0.014 0.000 2.380 77 S HA -0.174 4.296 4.470 -0.000 0.000 0.217 77 S C 2.051 176.645 174.600 -0.011 0.000 1.036 77 S CA 1.938 60.134 58.200 -0.007 0.000 1.050 77 S CB -1.012 62.190 63.200 0.003 0.000 1.016 77 S HN 0.681 nan 8.310 nan 0.000 0.419 78 T N 2.760 117.308 114.554 -0.010 0.000 2.721 78 T HA -0.088 4.261 4.350 -0.000 0.000 0.268 78 T C 1.729 176.414 174.700 -0.026 0.000 1.038 78 T CA 1.327 63.417 62.100 -0.016 0.000 1.145 78 T CB -0.576 68.282 68.868 -0.017 0.000 0.858 78 T HN 0.269 nan 8.240 nan 0.000 0.459 79 I N 1.018 121.566 120.570 -0.036 0.000 2.179 79 I HA -0.133 4.037 4.170 -0.000 0.000 0.242 79 I C 1.788 177.877 176.117 -0.047 0.000 1.088 79 I CA 1.163 62.432 61.300 -0.052 0.000 1.357 79 I CB -0.313 37.639 38.000 -0.080 0.000 1.051 79 I HN 0.148 nan 8.210 nan 0.000 0.409 80 N N 0.248 118.925 118.700 -0.038 0.000 2.370 80 N HA -0.085 4.655 4.740 -0.000 0.000 0.198 80 N C 1.334 176.832 175.510 -0.019 0.000 1.156 80 N CA 0.168 53.198 53.050 -0.033 0.000 0.839 80 N CB 0.101 38.570 38.487 -0.030 0.000 0.989 80 N HN 0.237 nan 8.380 nan 0.000 0.468 81 E N -0.346 119.846 120.200 -0.014 0.000 2.060 81 E HA -0.007 4.343 4.350 -0.000 0.000 0.189 81 E C 0.846 177.441 176.600 -0.009 0.000 0.974 81 E CA 1.024 57.423 56.400 -0.001 0.000 0.808 81 E CB -0.117 29.583 29.700 -0.001 0.000 0.768 81 E HN 0.251 nan 8.360 nan 0.000 0.453 82 T N -1.176 113.370 114.554 -0.014 0.000 3.284 82 T HA 0.316 4.666 4.350 -0.000 0.000 0.249 82 T C 0.463 175.151 174.700 -0.019 0.000 0.944 82 T CA -0.612 61.482 62.100 -0.009 0.000 0.919 82 T CB -0.173 68.699 68.868 0.007 0.000 1.089 82 T HN -0.028 nan 8.240 nan 0.000 0.576 83 R N -0.034 120.447 120.500 -0.032 0.000 2.546 83 R HA 0.709 5.049 4.340 -0.000 0.000 0.266 83 R C 0.195 176.469 176.300 -0.044 0.000 1.086 83 R CA 0.230 56.304 56.100 -0.043 0.000 1.160 83 R CB 0.693 30.966 30.300 -0.046 0.000 1.138 83 R HN 0.549 nan 8.270 nan 0.000 0.567 84 G N 1.108 109.879 108.800 -0.049 0.000 2.337 84 G HA2 0.008 3.967 3.960 -0.000 0.000 0.298 84 G HA3 0.008 3.967 3.960 -0.000 0.000 0.298 84 G C -1.782 173.091 174.900 -0.044 0.000 1.335 84 G CA -0.913 44.161 45.100 -0.042 0.000 0.875 84 G HN 0.523 nan 8.290 nan 0.000 0.579 85 K N 0.237 120.618 120.400 -0.032 0.000 2.349 85 K HA 0.477 4.797 4.320 -0.000 0.000 0.289 85 K C 1.276 177.862 176.600 -0.023 0.000 1.064 85 K CA 1.136 57.407 56.287 -0.027 0.000 0.947 85 K CB 0.107 32.596 32.500 -0.018 0.000 1.007 85 K HN 2.041 nan 8.250 nan 0.000 0.478 86 G N 2.333 111.111 108.800 -0.038 0.000 2.259 86 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 86 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 86 G C -0.052 174.760 174.900 -0.146 0.000 1.001 86 G CA -0.116 44.964 45.100 -0.033 0.000 0.627 86 G HN 0.522 nan 8.290 nan 0.000 0.501 87 V N 2.938 122.740 119.914 -0.187 0.000 2.715 87 V HA 0.386 4.506 4.120 -0.000 0.000 0.299 87 V C -1.400 174.527 176.094 -0.278 0.000 1.054 87 V CA -0.696 61.396 62.300 -0.348 0.000 1.077 87 V CB 1.104 32.819 31.823 -0.181 0.000 0.972 87 V HN 0.187 nan 8.190 nan 0.000 0.484 88 P HA 0.139 nan 4.420 nan 0.000 0.266 88 P C -0.794 176.529 177.300 0.039 0.000 1.215 88 P CA 0.048 63.131 63.100 -0.029 0.000 0.763 88 P CB 0.385 32.147 31.700 0.102 0.000 0.806 89 V N 4.011 123.889 119.914 -0.058 0.000 2.333 89 V HA 0.414 4.534 4.120 -0.000 0.000 0.274 89 V C 0.704 176.543 176.094 -0.426 0.000 1.028 89 V CA -0.906 61.263 62.300 -0.219 0.000 0.851 89 V CB 0.666 32.398 31.823 -0.152 0.000 1.000 89 V HN 0.645 nan 8.190 nan 0.000 0.456 90 A N 4.353 126.583 122.820 -0.983 0.000 2.531 90 A HA 0.543 4.863 4.320 -0.000 0.000 0.236 90 A C 1.444 178.679 177.584 -0.580 0.000 1.062 90 A CA 0.564 51.780 52.037 -1.368 0.000 0.760 90 A CB 0.396 18.163 19.000 -2.055 0.000 0.995 90 A HN 1.208 nan 8.150 nan 0.000 0.501 91 A N 2.609 125.224 122.820 -0.343 0.000 1.825 91 A HA -0.047 4.273 4.320 -0.000 0.000 0.214 91 A C 1.570 179.049 177.584 -0.175 0.000 1.206 91 A CA 1.561 53.496 52.037 -0.170 0.000 0.609 91 A CB -0.458 18.510 19.000 -0.054 0.000 0.851 91 A HN 0.793 nan 8.150 nan 0.000 0.445 92 K N 0.310 120.618 120.400 -0.152 0.000 2.706 92 K HA 0.065 4.385 4.320 -0.000 0.000 0.217 92 K C -0.308 176.193 176.600 -0.166 0.000 1.019 92 K CA -0.090 56.129 56.287 -0.114 0.000 1.181 92 K CB 0.094 32.566 32.500 -0.046 0.000 0.940 92 K HN 0.182 nan 8.250 nan 0.000 0.491 93 K N 1.636 121.877 120.400 -0.265 0.000 2.945 93 K HA -0.187 4.133 4.320 -0.000 0.000 0.248 93 K C -0.218 176.249 176.600 -0.221 0.000 0.911 93 K CA 1.435 57.553 56.287 -0.281 0.000 0.672 93 K CB -1.268 31.126 32.500 -0.176 0.000 1.291 93 K HN 0.577 nan 8.250 nan 0.000 0.483 94 D N -1.015 119.247 120.400 -0.231 0.000 2.368 94 D HA 0.026 4.666 4.640 -0.000 0.000 0.218 94 D C 0.829 177.179 176.300 0.085 0.000 1.112 94 D CA -0.100 53.868 54.000 -0.053 0.000 0.834 94 D CB -0.262 40.558 40.800 0.033 0.000 0.953 94 D HN 0.496 nan 8.370 nan 0.000 0.505 95 W N -0.944 120.347 121.300 -0.014 0.000 3.248 95 W HA 0.632 5.292 4.660 -0.000 0.000 0.311 95 W C -2.387 174.106 176.519 -0.043 0.000 1.258 95 W CA -1.351 55.978 57.345 -0.025 0.000 1.191 95 W CB 0.847 30.303 29.460 -0.007 0.000 1.389 95 W HN -0.266 nan 8.180 nan 0.000 0.561 96 V N 2.200 122.360 119.914 0.409 0.000 2.709 96 V HA 0.774 4.894 4.120 -0.000 0.000 0.308 96 V C -0.359 175.893 176.094 0.264 0.000 1.062 96 V CA -0.435 62.023 62.300 0.264 0.000 0.901 96 V CB 1.455 33.314 31.823 0.059 0.000 1.003 96 V HN 0.911 nan 8.190 nan 0.000 0.425 97 A N 6.050 129.024 122.820 0.258 0.000 2.409 97 A HA 0.616 4.936 4.320 -0.000 0.000 0.262 97 A C 0.413 178.055 177.584 0.097 0.000 1.113 97 A CA -0.157 51.979 52.037 0.164 0.000 0.790 97 A CB 0.459 19.533 19.000 0.123 0.000 1.046 97 A HN 0.992 nan 8.150 nan 0.000 0.496 98 L N 1.922 123.202 121.223 0.094 0.000 2.500 98 L HA 0.204 4.543 4.340 -0.000 0.000 0.219 98 L C 0.989 177.930 176.870 0.120 0.000 1.057 98 L CA 0.853 55.739 54.840 0.076 0.000 0.854 98 L CB -0.013 42.068 42.059 0.037 0.000 1.078 98 L HN 0.857 nan 8.230 nan 0.000 0.480 99 S N -1.365 114.436 115.700 0.167 0.000 2.661 99 S HA 0.776 5.246 4.470 -0.000 0.000 0.268 99 S C -0.686 174.032 174.600 0.197 0.000 1.162 99 S CA -0.225 58.081 58.200 0.176 0.000 0.817 99 S CB 1.739 65.009 63.200 0.116 0.000 1.141 99 S HN 0.041 nan 8.310 nan 0.000 0.477 100 G N -0.302 108.585 108.800 0.145 0.000 2.672 100 G HA2 0.730 4.690 3.960 -0.000 0.000 0.292 100 G HA3 0.730 4.690 3.960 -0.000 0.000 0.292 100 G C -1.774 173.188 174.900 0.103 0.000 1.375 100 G CA -1.027 44.068 45.100 -0.009 0.000 0.890 100 G HN 0.731 nan 8.290 nan 0.000 0.476 101 R N -0.029 120.492 120.500 0.035 0.000 2.621 101 R HA 0.658 4.998 4.340 -0.000 0.000 0.292 101 R C -0.729 175.622 176.300 0.086 0.000 0.969 101 R CA -0.639 55.565 56.100 0.173 0.000 0.887 101 R CB 2.272 32.709 30.300 0.228 0.000 1.180 101 R HN 0.497 nan 8.270 nan 0.000 0.450 102 S N 1.553 117.357 115.700 0.173 0.000 2.537 102 S HA 0.459 4.929 4.470 -0.000 0.000 0.301 102 S C -0.291 174.338 174.600 0.047 0.000 1.092 102 S CA -0.849 57.404 58.200 0.089 0.000 1.048 102 S CB 0.876 64.168 63.200 0.154 0.000 1.053 102 S HN 0.405 nan 8.310 nan 0.000 0.501 103 R N 1.430 121.925 120.500 -0.008 0.000 2.531 103 R HA 0.604 4.944 4.340 -0.000 0.000 0.273 103 R C -0.308 175.921 176.300 -0.118 0.000 1.070 103 R CA -0.374 55.700 56.100 -0.044 0.000 1.112 103 R CB 1.038 31.320 30.300 -0.030 0.000 1.049 103 R HN 0.600 nan 8.270 nan 0.000 0.508 104 V N -2.315 117.494 119.914 -0.175 0.000 3.258 104 V HA 0.432 4.552 4.120 -0.000 0.000 0.299 104 V C -0.830 175.113 176.094 -0.252 0.000 1.376 104 V CA -1.118 60.982 62.300 -0.333 0.000 1.063 104 V CB 2.065 33.550 31.823 -0.564 0.000 1.103 104 V HN 0.352 nan 8.190 nan 0.000 0.451 105 V N 1.611 121.358 119.914 -0.278 0.000 2.347 105 V HA 0.548 4.668 4.120 -0.000 0.000 0.280 105 V C -0.017 175.991 176.094 -0.143 0.000 1.021 105 V CA -0.479 61.689 62.300 -0.219 0.000 0.847 105 V CB 1.413 33.105 31.823 -0.217 0.000 0.990 105 V HN 0.850 nan 8.190 nan 0.000 0.444 106 V N 8.105 127.944 119.914 -0.126 0.000 2.439 106 V HA 0.654 4.774 4.120 -0.000 0.000 0.282 106 V C -0.874 175.238 176.094 0.032 0.000 1.039 106 V CA -0.199 62.038 62.300 -0.105 0.000 0.913 106 V CB 1.255 33.003 31.823 -0.126 0.000 0.983 106 V HN 0.845 nan 8.190 nan 0.000 0.460 107 Y N 3.182 123.411 120.300 -0.118 0.000 2.524 107 Y HA 0.646 5.196 4.550 -0.000 0.000 0.347 107 Y C -0.647 175.265 175.900 0.019 0.000 1.005 107 Y CA -2.170 55.912 58.100 -0.031 0.000 1.025 107 Y CB 1.120 39.582 38.460 0.005 0.000 1.275 107 Y HN 0.573 nan 8.280 nan 0.000 0.460 108 D N 2.195 122.635 120.400 0.068 0.000 2.358 108 D HA 0.071 4.711 4.640 -0.000 0.000 0.258 108 D C 1.196 177.536 176.300 0.067 0.000 1.223 108 D CA 0.608 54.628 54.000 0.033 0.000 0.886 108 D CB 1.573 42.414 40.800 0.069 0.000 1.120 108 D HN 0.837 nan 8.370 nan 0.000 0.482 109 T N 1.897 116.440 114.554 -0.018 0.000 2.915 109 T HA -0.114 4.236 4.350 -0.000 0.000 0.269 109 T C 1.650 176.411 174.700 0.101 0.000 1.071 109 T CA 0.651 62.790 62.100 0.064 0.000 1.132 109 T CB -0.072 68.806 68.868 0.016 0.000 0.878 109 T HN 0.408 nan 8.240 nan 0.000 0.479 110 R N 0.980 121.519 120.500 0.065 0.000 2.285 110 R HA 0.131 4.471 4.340 -0.000 0.000 0.213 110 R C 2.160 178.489 176.300 0.048 0.000 1.068 110 R CA 0.708 56.831 56.100 0.038 0.000 1.004 110 R CB 0.004 30.291 30.300 -0.022 0.000 0.873 110 R HN 0.358 nan 8.270 nan 0.000 0.467 111 K N -0.522 119.926 120.400 0.079 0.000 2.387 111 K HA 0.253 4.573 4.320 -0.000 0.000 0.197 111 K C 0.546 177.211 176.600 0.108 0.000 1.127 111 K CA 0.456 56.790 56.287 0.079 0.000 0.950 111 K CB 0.834 33.382 32.500 0.080 0.000 1.017 111 K HN 0.039 nan 8.250 nan 0.000 0.519 112 L N -0.060 121.274 121.223 0.183 0.000 2.327 112 L HA 0.391 4.730 4.340 -0.000 0.000 0.258 112 L C -0.359 176.671 176.870 0.267 0.000 1.024 112 L CA -0.759 54.205 54.840 0.206 0.000 0.825 112 L CB 2.188 44.401 42.059 0.255 0.000 1.386 112 L HN -0.105 nan 8.230 nan 0.000 0.417 113 S N -1.057 114.740 115.700 0.163 0.000 2.671 113 S HA 0.310 4.780 4.470 -0.000 0.000 0.299 113 S C 0.528 175.129 174.600 0.002 0.000 1.116 113 S CA -0.521 57.779 58.200 0.167 0.000 0.912 113 S CB 1.623 64.888 63.200 0.108 0.000 1.130 113 S HN 0.658 nan 8.310 nan 0.000 0.501 114 E N 1.372 121.591 120.200 0.031 0.000 2.171 114 E HA -0.153 4.197 4.350 -0.000 0.000 0.197 114 E C 1.298 177.863 176.600 -0.059 0.000 0.997 114 E CA 1.340 57.700 56.400 -0.068 0.000 0.810 114 E CB -0.113 29.617 29.700 0.051 0.000 0.738 114 E HN 0.549 nan 8.360 nan 0.000 0.467 115 K N 0.408 120.805 120.400 -0.005 0.000 2.432 115 K HA -0.054 4.266 4.320 -0.000 0.000 0.196 115 K C 1.082 177.692 176.600 0.017 0.000 1.038 115 K CA 0.615 56.907 56.287 0.009 0.000 0.986 115 K CB 0.230 32.742 32.500 0.021 0.000 0.782 115 K HN 0.053 nan 8.250 nan 0.000 0.485 116 D N 0.617 121.028 120.400 0.019 0.000 2.339 116 D HA 0.036 4.676 4.640 -0.000 0.000 0.217 116 D C 0.478 176.885 176.300 0.178 0.000 1.050 116 D CA 0.349 54.391 54.000 0.070 0.000 0.856 116 D CB 0.321 41.159 40.800 0.063 0.000 0.922 116 D HN 0.129 nan 8.370 nan 0.000 0.518 117 L N 1.245 122.521 121.223 0.088 0.000 2.421 117 L HA 0.159 4.499 4.340 -0.000 0.000 0.263 117 L C 1.018 177.914 176.870 0.044 0.000 1.122 117 L CA -0.682 54.224 54.840 0.110 0.000 0.804 117 L CB 0.867 42.886 42.059 -0.067 0.000 1.150 117 L HN -0.259 nan 8.230 nan 0.000 0.457 118 E N 1.348 121.472 120.200 -0.128 0.000 2.390 118 E HA 0.068 4.418 4.350 -0.000 0.000 0.261 118 E C 0.301 176.817 176.600 -0.140 0.000 1.076 118 E CA -0.245 56.000 56.400 -0.259 0.000 0.905 118 E CB 0.962 30.193 29.700 -0.783 0.000 0.984 118 E HN 0.350 nan 8.360 nan 0.000 0.427 119 K N 0.273 120.635 120.400 -0.063 0.000 2.365 119 K HA 0.037 4.357 4.320 -0.000 0.000 0.197 119 K C 0.811 177.465 176.600 0.089 0.000 1.042 119 K CA 0.254 56.578 56.287 0.061 0.000 0.987 119 K CB 0.344 32.884 32.500 0.066 0.000 0.779 119 K HN 0.252 nan 8.250 nan 0.000 0.484 120 S N 0.083 115.758 115.700 -0.041 0.000 2.538 120 S HA 0.206 4.676 4.470 -0.000 0.000 0.288 120 S C 0.677 175.203 174.600 -0.124 0.000 1.108 120 S CA -0.630 57.547 58.200 -0.038 0.000 0.971 120 S CB 2.037 65.224 63.200 -0.022 0.000 1.041 120 S HN -0.097 nan 8.310 nan 0.000 0.483 121 V N 6.333 126.218 119.914 -0.049 0.000 2.594 121 V HA -0.072 4.047 4.120 -0.000 0.000 0.253 121 V C 1.776 177.944 176.094 0.124 0.000 1.069 121 V CA 1.973 64.326 62.300 0.088 0.000 1.082 121 V CB -0.710 31.117 31.823 0.006 0.000 0.680 121 V HN 0.886 nan 8.190 nan 0.000 0.469 122 L N 0.256 121.451 121.223 -0.047 0.000 2.141 122 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 122 L C 2.205 179.165 176.870 0.149 0.000 1.094 122 L CA 1.365 56.227 54.840 0.037 0.000 0.763 122 L CB -0.807 41.219 42.059 -0.055 0.000 0.908 122 L HN 0.381 nan 8.230 nan 0.000 0.437 123 N N -0.586 118.089 118.700 -0.042 0.000 2.453 123 N HA -0.169 4.570 4.740 -0.000 0.000 0.183 123 N C 1.453 176.867 175.510 -0.160 0.000 1.041 123 N CA 0.987 53.971 53.050 -0.110 0.000 0.900 123 N CB -0.224 38.136 38.487 -0.212 0.000 0.961 123 N HN 0.359 nan 8.380 nan 0.000 0.443 124 Y N 0.630 120.898 120.300 -0.053 0.000 2.616 124 Y HA 0.151 4.701 4.550 -0.000 0.000 0.296 124 Y C 1.417 177.305 175.900 -0.020 0.000 1.154 124 Y CA -0.167 57.791 58.100 -0.236 0.000 1.325 124 Y CB -0.173 38.121 38.460 -0.277 0.000 1.007 124 Y HN -0.041 nan 8.280 nan 0.000 0.542 125 A N 0.629 123.565 122.820 0.193 0.000 3.258 125 A HA 0.433 4.753 4.320 -0.000 0.000 0.275 125 A C 0.398 178.129 177.584 0.245 0.000 1.452 125 A CA 0.184 52.315 52.037 0.156 0.000 1.120 125 A CB -1.152 17.892 19.000 0.073 0.000 1.107 125 A HN 0.221 nan 8.150 nan 0.000 0.651 126 T N -4.627 110.033 114.554 0.176 0.000 2.865 126 T HA 0.576 4.926 4.350 -0.000 0.000 0.294 126 T C -2.665 171.678 174.700 -0.595 0.000 1.119 126 T CA -1.560 60.477 62.100 -0.105 0.000 1.007 126 T CB 1.548 70.421 68.868 0.009 0.000 1.225 126 T HN -0.117 nan 8.240 nan 0.000 0.515 127 P HA 0.034 nan 4.420 nan 0.000 0.223 127 P C 1.398 178.502 177.300 -0.327 0.000 1.151 127 P CA 0.648 63.249 63.100 -0.832 0.000 0.787 127 P CB 0.135 31.511 31.700 -0.539 0.000 0.788 128 K N -0.898 119.373 120.400 -0.215 0.000 2.152 128 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 128 K C 0.328 176.698 176.600 -0.383 0.000 1.048 128 K CA 1.190 57.320 56.287 -0.261 0.000 0.933 128 K CB -0.274 32.081 32.500 -0.242 0.000 0.721 128 K HN 0.172 nan 8.250 nan 0.000 0.447 129 W N 2.317 123.589 121.300 -0.046 0.000 2.987 129 W HA 0.216 4.875 4.660 -0.000 0.000 0.441 129 W C -0.316 176.241 176.519 0.064 0.000 0.853 129 W CA -0.852 56.522 57.345 0.048 0.000 2.222 129 W CB 0.169 29.718 29.460 0.149 0.000 1.139 129 W HN -0.145 nan 8.180 nan 0.000 0.819 130 K N 1.933 122.407 120.400 0.123 0.000 2.402 130 K HA -0.013 4.307 4.320 -0.000 0.000 0.285 130 K C 0.848 177.531 176.600 0.140 0.000 1.054 130 K CA 0.628 57.012 56.287 0.161 0.000 1.001 130 K CB -0.150 32.408 32.500 0.096 0.000 0.946 130 K HN 0.145 nan 8.250 nan 0.000 0.473 131 N N 3.131 121.931 118.700 0.166 0.000 2.708 131 N HA -0.228 4.511 4.740 -0.000 0.000 0.251 131 N C -0.187 175.413 175.510 0.150 0.000 1.123 131 N CA 1.180 54.308 53.050 0.130 0.000 0.739 131 N CB -0.696 37.840 38.487 0.080 0.000 1.113 131 N HN 0.716 nan 8.380 nan 0.000 0.561 132 R N -0.688 119.946 120.500 0.224 0.000 2.419 132 R HA 0.316 4.656 4.340 -0.000 0.000 0.235 132 R C 0.038 176.561 176.300 0.372 0.000 0.899 132 R CA -0.125 56.146 56.100 0.285 0.000 1.048 132 R CB 0.882 31.353 30.300 0.286 0.000 1.182 132 R HN 0.132 nan 8.270 nan 0.000 0.544 133 I N 0.438 121.198 120.570 0.315 0.000 2.466 133 I HA 0.426 4.596 4.170 -0.000 0.000 0.289 133 I C -0.375 175.848 176.117 0.177 0.000 1.026 133 I CA -0.656 60.744 61.300 0.168 0.000 1.078 133 I CB 1.733 39.758 38.000 0.041 0.000 1.249 133 I HN 0.008 nan 8.210 nan 0.000 0.429 134 G N 5.969 114.855 108.800 0.143 0.000 2.462 134 G HA2 0.607 4.566 3.960 -0.000 0.000 0.319 134 G HA3 0.607 4.566 3.960 -0.000 0.000 0.319 134 G C -1.742 173.281 174.900 0.205 0.000 1.171 134 G CA -0.332 44.912 45.100 0.241 0.000 0.920 134 G HN 0.735 nan 8.290 nan 0.000 0.499 135 Y N -2.233 118.039 120.300 -0.047 0.000 2.565 135 Y HA 0.550 5.100 4.550 0.000 0.000 0.330 135 Y C -1.239 174.476 175.900 -0.310 0.000 1.150 135 Y CA -1.725 56.234 58.100 -0.235 0.000 1.055 135 Y CB 1.071 39.315 38.460 -0.361 0.000 1.337 135 Y HN 0.407 nan 8.280 nan 0.000 0.457 136 V N 4.693 124.352 119.914 -0.425 0.000 2.259 136 V HA 0.283 4.403 4.120 -0.000 0.000 0.267 136 V C -1.629 174.108 176.094 -0.595 0.000 1.051 136 V CA -1.516 60.530 62.300 -0.424 0.000 0.830 136 V CB 1.038 32.728 31.823 -0.222 0.000 1.080 136 V HN 0.819 nan 8.190 nan 0.000 0.467 137 P HA -0.126 nan 4.420 nan 0.000 0.220 137 P C 1.122 178.435 177.300 0.021 0.000 1.148 137 P CA 1.351 64.224 63.100 -0.379 0.000 0.803 137 P CB 0.154 31.770 31.700 -0.141 0.000 0.782 138 T N -3.926 110.608 114.554 -0.034 0.000 3.244 138 T HA 0.175 4.525 4.350 -0.000 0.000 0.254 138 T C 0.605 175.350 174.700 0.074 0.000 1.024 138 T CA -0.455 61.670 62.100 0.043 0.000 0.920 138 T CB -0.824 68.046 68.868 0.003 0.000 1.042 138 T HN -0.032 nan 8.240 nan 0.000 0.572 139 S N -0.170 115.598 115.700 0.112 0.000 2.513 139 S HA 0.555 5.025 4.470 -0.000 0.000 0.276 139 S C 1.708 176.434 174.600 0.210 0.000 1.254 139 S CA -0.212 58.075 58.200 0.144 0.000 1.053 139 S CB 0.791 64.070 63.200 0.132 0.000 0.958 139 S HN 0.450 nan 8.310 nan 0.000 0.491 140 G N 3.599 112.494 108.800 0.159 0.000 2.421 140 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.216 140 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.216 140 G C 1.574 176.562 174.900 0.146 0.000 1.171 140 G CA 0.808 45.992 45.100 0.141 0.000 0.775 140 G HN 0.999 nan 8.290 nan 0.000 0.543 141 A N 0.270 123.187 122.820 0.162 0.000 1.933 141 A HA 0.047 4.367 4.320 -0.000 0.000 0.218 141 A C 2.163 179.851 177.584 0.174 0.000 1.175 141 A CA 1.605 53.728 52.037 0.144 0.000 0.628 141 A CB -0.536 18.549 19.000 0.142 0.000 0.814 141 A HN 0.403 nan 8.150 nan 0.000 0.444 142 F N 0.098 120.100 119.950 0.087 0.000 2.134 142 F HA -0.126 4.401 4.527 -0.000 0.000 0.299 142 F C 1.795 177.675 175.800 0.134 0.000 1.097 142 F CA 1.683 59.761 58.000 0.129 0.000 1.264 142 F CB -0.348 38.732 39.000 0.134 0.000 1.001 142 F HN 0.198 nan 8.300 nan 0.000 0.479 143 L N 0.487 121.759 121.223 0.082 0.000 2.201 143 L HA -0.123 4.217 4.340 -0.000 0.000 0.212 143 L C 2.155 178.990 176.870 -0.060 0.000 1.105 143 L CA 1.646 56.468 54.840 -0.030 0.000 0.775 143 L CB -0.794 41.307 42.059 0.070 0.000 0.913 143 L HN 0.064 nan 8.230 nan 0.000 0.440 144 E N -0.772 119.419 120.200 -0.015 0.000 2.208 144 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 144 E C 2.018 178.574 176.600 -0.074 0.000 0.988 144 E CA 0.751 57.138 56.400 -0.021 0.000 0.828 144 E CB 0.031 29.738 29.700 0.013 0.000 0.763 144 E HN 0.559 nan 8.360 nan 0.000 0.478 145 Q N 0.930 120.662 119.800 -0.113 0.000 2.079 145 Q HA -0.073 4.267 4.340 -0.000 0.000 0.200 145 Q C 2.063 177.902 176.000 -0.268 0.000 0.974 145 Q CA 1.139 56.828 55.803 -0.189 0.000 0.840 145 Q CB -0.248 28.387 28.738 -0.170 0.000 0.898 145 Q HN 0.274 nan 8.270 nan 0.000 0.430 146 I N -0.703 119.716 120.570 -0.251 0.000 2.142 146 I HA -0.278 3.892 4.170 -0.000 0.000 0.240 146 I C 2.080 178.114 176.117 -0.138 0.000 1.078 146 I CA 1.043 62.228 61.300 -0.191 0.000 1.343 146 I CB -0.428 37.474 38.000 -0.164 0.000 1.046 146 I HN 0.060 nan 8.210 nan 0.000 0.405 147 V N 1.176 121.032 119.914 -0.097 0.000 2.324 147 V HA -0.357 3.763 4.120 -0.000 0.000 0.250 147 V C 2.703 178.766 176.094 -0.051 0.000 1.060 147 V CA 2.164 64.438 62.300 -0.044 0.000 1.042 147 V CB -1.164 30.650 31.823 -0.014 0.000 0.650 147 V HN 0.533 nan 8.190 nan 0.000 0.450 148 A N -0.201 122.568 122.820 -0.084 0.000 1.873 148 A HA -0.148 4.171 4.320 -0.000 0.000 0.215 148 A C 2.189 179.703 177.584 -0.116 0.000 1.186 148 A CA 1.858 53.843 52.037 -0.088 0.000 0.616 148 A CB -0.527 18.410 19.000 -0.105 0.000 0.823 148 A HN 0.494 nan 8.150 nan 0.000 0.442 149 I N -0.232 120.226 120.570 -0.185 0.000 2.208 149 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 149 I C 2.347 178.398 176.117 -0.111 0.000 1.097 149 I CA 1.230 62.406 61.300 -0.208 0.000 1.363 149 I CB -0.375 37.419 38.000 -0.342 0.000 1.051 149 I HN 0.161 nan 8.210 nan 0.000 0.413 150 V N 0.930 120.801 119.914 -0.071 0.000 2.295 150 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 150 V C 2.379 178.476 176.094 0.004 0.000 1.049 150 V CA 1.901 64.197 62.300 -0.006 0.000 1.024 150 V CB -0.682 31.171 31.823 0.049 0.000 0.648 150 V HN 0.397 nan 8.190 nan 0.000 0.447 151 K N -0.323 120.074 120.400 -0.004 0.000 2.148 151 K HA -0.027 4.293 4.320 -0.000 0.000 0.204 151 K C 1.950 178.542 176.600 -0.013 0.000 1.050 151 K CA 1.162 57.449 56.287 -0.001 0.000 0.942 151 K CB -0.152 32.349 32.500 0.002 0.000 0.724 151 K HN 0.392 nan 8.250 nan 0.000 0.446 152 L N 0.066 121.269 121.223 -0.032 0.000 2.354 152 L HA 0.006 4.346 4.340 -0.000 0.000 0.212 152 L C 1.691 178.539 176.870 -0.036 0.000 1.091 152 L CA 0.603 55.421 54.840 -0.036 0.000 0.828 152 L CB 0.153 42.180 42.059 -0.054 0.000 0.973 152 L HN -0.035 nan 8.230 nan 0.000 0.461 153 K N -0.267 120.109 120.400 -0.041 0.000 2.491 153 K HA 0.396 4.716 4.320 -0.000 0.000 0.211 153 K C 0.517 177.108 176.600 -0.014 0.000 1.210 153 K CA 0.703 56.970 56.287 -0.034 0.000 1.003 153 K CB 1.637 34.103 32.500 -0.056 0.000 1.009 153 K HN 0.170 nan 8.250 nan 0.000 0.577 154 G N 1.979 110.777 108.800 -0.004 0.000 2.629 154 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.686 154 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.686 154 G C 0.407 175.326 174.900 0.031 0.000 1.232 154 G CA -0.030 45.080 45.100 0.016 0.000 0.803 154 G HN 0.082 nan 8.290 nan 0.000 0.638 155 E N 0.352 120.590 120.200 0.063 0.000 2.058 155 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 155 E C 2.829 179.463 176.600 0.057 0.000 0.997 155 E CA 2.166 58.619 56.400 0.088 0.000 0.801 155 E CB -0.261 29.530 29.700 0.151 0.000 0.746 155 E HN 1.226 nan 8.360 nan 0.000 0.450 156 A N 1.062 123.911 122.820 0.048 0.000 1.986 156 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 156 A C 2.349 179.961 177.584 0.047 0.000 1.171 156 A CA 2.078 54.141 52.037 0.044 0.000 0.640 156 A CB -0.760 18.261 19.000 0.036 0.000 0.811 156 A HN 0.451 nan 8.150 nan 0.000 0.451 157 A N -0.448 122.394 122.820 0.037 0.000 1.897 157 A HA 0.269 4.589 4.320 -0.000 0.000 0.215 157 A C 2.488 180.112 177.584 0.068 0.000 1.181 157 A CA 1.753 53.813 52.037 0.039 0.000 0.620 157 A CB -0.934 18.065 19.000 -0.001 0.000 0.821 157 A HN 1.056 nan 8.150 nan 0.000 0.443 158 A N -0.669 122.176 122.820 0.042 0.000 1.933 158 A HA -0.013 4.307 4.320 -0.000 0.000 0.218 158 A C 2.057 179.717 177.584 0.125 0.000 1.175 158 A CA 1.707 53.784 52.037 0.066 0.000 0.628 158 A CB -0.457 18.541 19.000 -0.003 0.000 0.814 158 A HN 0.639 nan 8.150 nan 0.000 0.444 159 L N -0.668 120.602 121.223 0.077 0.000 2.341 159 L HA 0.107 4.447 4.340 -0.000 0.000 0.214 159 L C 2.065 178.980 176.870 0.076 0.000 1.115 159 L CA 1.915 56.792 54.840 0.061 0.000 0.820 159 L CB -0.352 41.729 42.059 0.036 0.000 0.944 159 L HN 0.418 nan 8.230 nan 0.000 0.452 160 K N -1.701 118.760 120.400 0.103 0.000 2.116 160 K HA -0.217 4.103 4.320 -0.000 0.000 0.203 160 K C 2.040 178.730 176.600 0.151 0.000 1.052 160 K CA 1.272 57.623 56.287 0.106 0.000 0.952 160 K CB -0.379 32.184 32.500 0.105 0.000 0.729 160 K HN 0.407 nan 8.250 nan 0.000 0.446 161 W N 1.623 122.915 121.300 -0.012 0.000 2.379 161 W HA -0.110 4.550 4.660 -0.000 0.000 0.307 161 W C 1.456 177.957 176.519 -0.031 0.000 1.200 161 W CA 1.231 58.566 57.345 -0.016 0.000 1.297 161 W CB -0.294 29.144 29.460 -0.037 0.000 1.140 161 W HN -0.019 nan 8.180 nan 0.000 0.507 162 L N 0.444 121.670 121.223 0.005 0.000 2.056 162 L HA -0.199 4.141 4.340 -0.000 0.000 0.207 162 L C 2.450 179.215 176.870 -0.175 0.000 1.078 162 L CA 1.567 56.309 54.840 -0.163 0.000 0.749 162 L CB -0.800 41.252 42.059 -0.011 0.000 0.901 162 L HN -0.121 nan 8.230 nan 0.000 0.433 163 K N -0.262 120.085 120.400 -0.088 0.000 2.283 163 K HA -0.062 4.258 4.320 -0.000 0.000 0.202 163 K C 1.988 178.496 176.600 -0.154 0.000 1.048 163 K CA 0.996 57.224 56.287 -0.098 0.000 0.948 163 K CB -0.186 32.288 32.500 -0.044 0.000 0.742 163 K HN 0.378 nan 8.250 nan 0.000 0.458 164 G N 0.688 109.414 108.800 -0.123 0.000 2.494 164 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.216 164 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.216 164 G C 1.385 176.193 174.900 -0.153 0.000 1.140 164 G CA 0.034 45.097 45.100 -0.060 0.000 0.801 164 G HN 0.066 nan 8.290 nan 0.000 0.536 165 L N -0.264 120.748 121.223 -0.352 0.000 2.179 165 L HA 0.108 4.448 4.340 -0.000 0.000 0.208 165 L C 2.703 179.327 176.870 -0.410 0.000 1.096 165 L CA 0.848 55.365 54.840 -0.537 0.000 0.779 165 L CB -0.109 41.314 42.059 -1.060 0.000 0.922 165 L HN 0.130 nan 8.230 nan 0.000 0.443 166 K N 0.900 121.126 120.400 -0.289 0.000 2.002 166 K HA -0.251 4.069 4.320 -0.000 0.000 0.209 166 K C 1.983 178.494 176.600 -0.148 0.000 1.048 166 K CA 1.766 57.982 56.287 -0.118 0.000 0.930 166 K CB -0.086 32.350 32.500 -0.107 0.000 0.714 166 K HN 0.066 nan 8.250 nan 0.000 0.438 167 E N -0.816 119.193 120.200 -0.319 0.000 2.047 167 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 167 E C 1.740 178.105 176.600 -0.392 0.000 0.987 167 E CA 1.728 57.854 56.400 -0.457 0.000 0.799 167 E CB -0.249 28.968 29.700 -0.805 0.000 0.752 167 E HN 0.581 nan 8.360 nan 0.000 0.449 168 Y N -0.878 119.422 120.300 0.000 0.000 2.479 168 Y HA 0.346 4.896 4.550 -0.000 0.000 0.283 168 Y C 1.509 177.451 175.900 0.069 0.000 1.109 168 Y CA -0.169 57.953 58.100 0.038 0.000 1.239 168 Y CB -0.033 38.463 38.460 0.059 0.000 1.108 168 Y HN 0.042 nan 8.280 nan 0.000 0.548 169 G N 0.840 109.745 108.800 0.175 0.000 2.547 169 G HA2 0.421 4.381 3.960 -0.000 0.000 0.291 169 G HA3 0.421 4.381 3.960 -0.000 0.000 0.291 169 G C -0.900 174.166 174.900 0.277 0.000 1.211 169 G CA -0.690 44.554 45.100 0.239 0.000 0.950 169 G HN 0.020 nan 8.290 nan 0.000 0.504 170 K N 1.671 122.200 120.400 0.216 0.000 2.307 170 K HA 0.335 4.655 4.320 -0.000 0.000 0.263 170 K C -2.473 173.853 176.600 -0.456 0.000 0.973 170 K CA -1.501 54.732 56.287 -0.090 0.000 0.846 170 K CB 2.510 34.949 32.500 -0.102 0.000 1.100 170 K HN 0.314 nan 8.250 nan 0.000 0.438 171 P HA 0.171 nan 4.420 nan 0.000 0.284 171 P C -1.360 175.404 177.300 -0.894 0.000 1.253 171 P CA -0.271 62.210 63.100 -1.032 0.000 0.800 171 P CB 0.694 31.911 31.700 -0.806 0.000 0.961 172 Y N -0.034 119.984 120.300 -0.470 0.000 2.512 172 Y HA 0.444 4.994 4.550 -0.000 0.000 0.348 172 Y C 1.531 177.269 175.900 -0.269 0.000 0.990 172 Y CA -0.760 57.159 58.100 -0.302 0.000 1.033 172 Y CB 1.754 40.057 38.460 -0.262 0.000 1.259 172 Y HN 0.394 nan 8.280 nan 0.000 0.461 173 A N 1.612 124.408 122.820 -0.040 0.000 1.898 173 A HA 0.023 4.343 4.320 -0.000 0.000 0.216 173 A C 0.548 178.094 177.584 -0.064 0.000 1.181 173 A CA 1.446 53.444 52.037 -0.065 0.000 0.620 173 A CB -0.052 18.921 19.000 -0.045 0.000 0.819 173 A HN 0.484 nan 8.150 nan 0.000 0.442 174 K N -1.883 118.477 120.400 -0.067 0.000 2.480 174 K HA 0.321 4.641 4.320 -0.000 0.000 0.258 174 K C -0.239 176.233 176.600 -0.213 0.000 0.990 174 K CA -0.803 55.418 56.287 -0.110 0.000 0.857 174 K CB 0.632 33.085 32.500 -0.078 0.000 1.384 174 K HN 0.064 nan 8.250 nan 0.000 0.446 175 N N 0.541 119.032 118.700 -0.349 0.000 2.244 175 N HA -0.099 4.641 4.740 -0.000 0.000 0.183 175 N C 1.233 176.388 175.510 -0.591 0.000 1.016 175 N CA 1.207 53.901 53.050 -0.593 0.000 0.866 175 N CB 0.038 37.848 38.487 -1.130 0.000 0.980 175 N HN 0.435 nan 8.380 nan 0.000 0.430 176 S N 0.901 116.326 115.700 -0.460 0.000 2.359 176 S HA -0.080 4.390 4.470 -0.000 0.000 0.224 176 S C 2.367 176.818 174.600 -0.249 0.000 1.035 176 S CA 1.017 59.065 58.200 -0.254 0.000 1.018 176 S CB -0.633 62.520 63.200 -0.079 0.000 0.876 176 S HN 0.062 nan 8.310 nan 0.000 0.448 177 V N 2.494 122.276 119.914 -0.221 0.000 2.261 177 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 177 V C 2.868 178.714 176.094 -0.414 0.000 1.047 177 V CA 1.712 63.887 62.300 -0.208 0.000 1.015 177 V CB -1.448 30.327 31.823 -0.079 0.000 0.642 177 V HN 0.576 nan 8.190 nan 0.000 0.446 178 A N -0.093 122.394 122.820 -0.555 0.000 1.908 178 A HA -0.231 4.088 4.320 -0.000 0.000 0.218 178 A C 2.181 179.413 177.584 -0.587 0.000 1.181 178 A CA 2.274 53.771 52.037 -0.900 0.000 0.627 178 A CB -0.635 18.012 19.000 -0.589 0.000 0.818 178 A HN 0.463 nan 8.150 nan 0.000 0.445 179 L N -0.673 120.305 121.223 -0.408 0.000 2.046 179 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 179 L C 2.252 178.945 176.870 -0.294 0.000 1.077 179 L CA 2.192 56.855 54.840 -0.296 0.000 0.747 179 L CB -0.722 41.184 42.059 -0.255 0.000 0.896 179 L HN 0.339 nan 8.230 nan 0.000 0.432 180 Q N -0.149 119.461 119.800 -0.316 0.000 2.224 180 Q HA -0.033 4.307 4.340 -0.000 0.000 0.203 180 Q C 2.291 178.176 176.000 -0.191 0.000 0.970 180 Q CA 1.420 57.068 55.803 -0.257 0.000 0.865 180 Q CB -0.661 27.948 28.738 -0.214 0.000 0.922 180 Q HN 0.675 nan 8.270 nan 0.000 0.445 181 A N 0.130 122.793 122.820 -0.262 0.000 1.930 181 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 181 A C 2.383 179.895 177.584 -0.121 0.000 1.175 181 A CA 1.304 53.226 52.037 -0.193 0.000 0.627 181 A CB -0.428 18.362 19.000 -0.350 0.000 0.815 181 A HN 0.205 nan 8.150 nan 0.000 0.443 182 V N -0.051 119.772 119.914 -0.151 0.000 2.379 182 V HA -0.165 3.955 4.120 -0.000 0.000 0.245 182 V C 2.559 178.646 176.094 -0.011 0.000 1.044 182 V CA 1.912 64.174 62.300 -0.063 0.000 1.036 182 V CB -0.671 31.111 31.823 -0.068 0.000 0.664 182 V HN 0.469 nan 8.190 nan 0.000 0.453 183 E N 0.702 120.886 120.200 -0.027 0.000 2.077 183 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 183 E C 1.805 178.467 176.600 0.104 0.000 0.989 183 E CA 1.040 57.475 56.400 0.060 0.000 0.800 183 E CB -0.348 29.327 29.700 -0.040 0.000 0.746 183 E HN 0.535 nan 8.360 nan 0.000 0.452 184 N N -0.316 118.400 118.700 0.027 0.000 2.461 184 N HA 0.013 4.753 4.740 -0.000 0.000 0.188 184 N C 0.665 176.181 175.510 0.011 0.000 1.134 184 N CA 0.861 53.929 53.050 0.031 0.000 0.878 184 N CB 0.693 39.183 38.487 0.006 0.000 0.972 184 N HN 0.225 nan 8.380 nan 0.000 0.456 185 G N 1.051 109.854 108.800 0.006 0.000 2.198 185 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.257 185 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.257 185 G C 0.633 175.541 174.900 0.013 0.000 1.042 185 G CA 0.274 45.375 45.100 0.000 0.000 0.791 185 G HN 0.431 nan 8.290 nan 0.000 0.502 186 E N -1.542 118.669 120.200 0.018 0.000 2.385 186 E HA 0.415 4.765 4.350 -0.000 0.000 0.194 186 E C 0.685 177.327 176.600 0.069 0.000 1.013 186 E CA 0.818 57.243 56.400 0.041 0.000 0.866 186 E CB 0.934 30.665 29.700 0.050 0.000 0.832 186 E HN 0.567 nan 8.360 nan 0.000 0.500 187 V N 0.080 120.031 119.914 0.062 0.000 3.108 187 V HA -0.024 4.096 4.120 -0.000 0.000 0.287 187 V C -0.815 175.331 176.094 0.087 0.000 1.436 187 V CA -0.569 61.786 62.300 0.092 0.000 1.001 187 V CB 2.151 34.059 31.823 0.143 0.000 1.141 187 V HN -0.125 nan 8.190 nan 0.000 0.443 188 D N 2.637 123.113 120.400 0.126 0.000 2.104 188 D HA 0.224 4.864 4.640 -0.000 0.000 0.194 188 D C 0.542 176.950 176.300 0.181 0.000 0.994 188 D CA 2.321 56.420 54.000 0.164 0.000 0.830 188 D CB 0.144 41.076 40.800 0.219 0.000 0.959 188 D HN 1.000 nan 8.370 nan 0.000 0.452 189 A N -1.340 121.575 122.820 0.158 0.000 2.568 189 A HA 0.852 5.172 4.320 -0.000 0.000 0.291 189 A C -1.640 175.924 177.584 -0.033 0.000 1.159 189 A CA -0.018 52.063 52.037 0.073 0.000 0.679 189 A CB 1.450 20.492 19.000 0.070 0.000 1.285 189 A HN 0.234 nan 8.150 nan 0.000 0.428 190 A N -0.707 122.040 122.820 -0.122 0.000 2.599 190 A HA 0.608 4.928 4.320 -0.000 0.000 0.294 190 A C -2.144 175.330 177.584 -0.184 0.000 1.055 190 A CA -0.501 51.449 52.037 -0.145 0.000 0.683 190 A CB 0.618 19.526 19.000 -0.153 0.000 1.278 190 A HN 1.093 nan 8.150 nan 0.000 0.412 191 L N 2.453 123.592 121.223 -0.141 0.000 2.265 191 L HA 0.725 5.065 4.340 -0.000 0.000 0.288 191 L C 0.321 177.152 176.870 -0.065 0.000 1.058 191 L CA 0.229 55.015 54.840 -0.091 0.000 0.809 191 L CB 0.214 42.295 42.059 0.036 0.000 1.179 191 L HN 0.726 nan 8.230 nan 0.000 0.429 192 I N -0.738 119.778 120.570 -0.089 0.000 3.493 192 I HA 0.640 4.810 4.170 -0.000 0.000 0.315 192 I C -0.742 175.324 176.117 -0.084 0.000 1.202 192 I CA -1.172 60.066 61.300 -0.103 0.000 0.943 192 I CB 2.035 39.936 38.000 -0.164 0.000 1.349 192 I HN 0.181 nan 8.210 nan 0.000 0.480 193 N N 2.698 121.344 118.700 -0.090 0.000 2.479 193 N HA 0.226 4.966 4.740 -0.000 0.000 0.285 193 N C 0.786 176.152 175.510 -0.240 0.000 1.075 193 N CA -0.482 52.449 53.050 -0.198 0.000 0.967 193 N CB 0.969 39.229 38.487 -0.379 0.000 1.137 193 N HN 0.769 nan 8.380 nan 0.000 0.472 194 N N 2.491 121.104 118.700 -0.144 0.000 2.192 194 N HA -0.281 4.458 4.740 -0.000 0.000 0.188 194 N C 1.190 176.802 175.510 0.171 0.000 1.013 194 N CA 1.743 54.835 53.050 0.071 0.000 0.863 194 N CB -0.410 38.255 38.487 0.296 0.000 0.990 194 N HN 0.800 nan 8.380 nan 0.000 0.430 195 Y N -2.072 118.314 120.300 0.142 0.000 2.561 195 Y HA 0.145 4.695 4.550 -0.000 0.000 0.291 195 Y C 1.722 177.613 175.900 -0.016 0.000 1.141 195 Y CA -0.149 57.947 58.100 -0.006 0.000 1.303 195 Y CB -0.814 37.510 38.460 -0.227 0.000 1.015 195 Y HN -0.144 nan 8.280 nan 0.000 0.547 196 Y N -0.960 119.369 120.300 0.049 0.000 2.293 196 Y HA -0.175 4.375 4.550 -0.000 0.000 0.291 196 Y C 2.158 178.150 175.900 0.153 0.000 1.137 196 Y CA 1.351 59.516 58.100 0.107 0.000 1.202 196 Y CB -0.382 38.062 38.460 -0.027 0.000 0.990 196 Y HN 0.368 nan 8.280 nan 0.000 0.537 197 W N -0.197 121.198 121.300 0.159 0.000 2.443 197 W HA -0.089 4.571 4.660 -0.000 0.000 0.296 197 W C 2.032 178.620 176.519 0.114 0.000 1.202 197 W CA 1.729 59.137 57.345 0.105 0.000 1.312 197 W CB -0.468 28.981 29.460 -0.019 0.000 1.120 197 W HN 0.091 nan 8.180 nan 0.000 0.536 198 H N -0.456 118.769 119.070 0.258 0.000 2.389 198 H HA -0.042 4.514 4.556 -0.000 0.000 0.299 198 H C 2.309 177.660 175.328 0.038 0.000 1.081 198 H CA 2.192 58.302 56.048 0.104 0.000 1.345 198 H CB -0.518 29.320 29.762 0.127 0.000 1.393 198 H HN 0.176 nan 8.280 nan 0.000 0.520 199 A N 0.340 123.256 122.820 0.161 0.000 1.902 199 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 199 A C 2.086 179.718 177.584 0.078 0.000 1.181 199 A CA 1.429 53.546 52.037 0.132 0.000 0.623 199 A CB -0.817 18.230 19.000 0.078 0.000 0.818 199 A HN 0.462 nan 8.150 nan 0.000 0.443 200 F N 0.950 120.817 119.950 -0.139 0.000 2.146 200 F HA 0.045 4.572 4.527 -0.000 0.000 0.298 200 F C 2.445 178.061 175.800 -0.306 0.000 1.096 200 F CA 1.007 58.885 58.000 -0.203 0.000 1.275 200 F CB -0.498 38.367 39.000 -0.226 0.000 1.008 200 F HN 0.221 nan 8.300 nan 0.000 0.480 201 A N 0.280 122.735 122.820 -0.609 0.000 2.067 201 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 201 A C 2.340 179.679 177.584 -0.410 0.000 1.158 201 A CA 1.488 53.099 52.037 -0.710 0.000 0.661 201 A CB -0.804 17.555 19.000 -1.067 0.000 0.801 201 A HN 0.488 nan 8.150 nan 0.000 0.452 202 R N -0.399 119.959 120.500 -0.237 0.000 2.161 202 R HA -0.009 4.331 4.340 -0.000 0.000 0.213 202 R C 1.930 178.136 176.300 -0.156 0.000 1.055 202 R CA 1.289 57.307 56.100 -0.137 0.000 0.996 202 R CB -0.132 30.160 30.300 -0.014 0.000 0.901 202 R HN 0.655 nan 8.270 nan 0.000 0.456 203 E N -0.046 120.039 120.200 -0.190 0.000 2.230 203 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 203 E C 0.934 177.397 176.600 -0.228 0.000 0.987 203 E CA 0.635 56.936 56.400 -0.166 0.000 0.841 203 E CB 0.423 30.058 29.700 -0.109 0.000 0.783 203 E HN 0.104 nan 8.360 nan 0.000 0.481 204 K N -0.375 119.798 120.400 -0.378 0.000 2.370 204 K HA 0.226 4.546 4.320 -0.000 0.000 0.194 204 K C 0.394 176.821 176.600 -0.290 0.000 1.070 204 K CA 0.776 56.840 56.287 -0.370 0.000 0.998 204 K CB 1.432 33.570 32.500 -0.603 0.000 0.911 204 K HN 0.160 nan 8.250 nan 0.000 0.533 205 G N 1.366 109.991 108.800 -0.292 0.000 3.434 205 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.686 205 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.686 205 G C 0.265 175.032 174.900 -0.222 0.000 1.099 205 G CA -0.170 44.806 45.100 -0.206 0.000 0.931 205 G HN -0.073 nan 8.290 nan 0.000 0.520 206 V N 2.332 122.140 119.914 -0.178 0.000 2.660 206 V HA -0.168 3.952 4.120 -0.000 0.000 0.257 206 V C 2.361 178.415 176.094 -0.066 0.000 1.088 206 V CA 2.896 65.118 62.300 -0.130 0.000 1.106 206 V CB -0.013 31.790 31.823 -0.034 0.000 0.686 206 V HN 0.761 nan 8.190 nan 0.000 0.481 207 Q N -0.405 119.354 119.800 -0.069 0.000 2.472 207 Q HA 0.009 4.349 4.340 -0.000 0.000 0.208 207 Q C 1.442 177.401 176.000 -0.069 0.000 0.958 207 Q CA 1.065 56.844 55.803 -0.041 0.000 0.932 207 Q CB -0.303 28.417 28.738 -0.029 0.000 1.007 207 Q HN 0.827 nan 8.270 nan 0.000 0.508 208 N N -0.726 117.895 118.700 -0.131 0.000 2.220 208 N HA 0.074 4.814 4.740 -0.000 0.000 0.195 208 N C -0.435 174.894 175.510 -0.302 0.000 1.123 208 N CA -0.162 52.781 53.050 -0.180 0.000 0.874 208 N CB 1.229 39.610 38.487 -0.177 0.000 0.995 208 N HN -0.132 nan 8.380 nan 0.000 0.498 209 V N 2.260 122.032 119.914 -0.238 0.000 2.406 209 V HA 0.057 4.177 4.120 -0.000 0.000 0.272 209 V C 0.720 176.767 176.094 -0.079 0.000 1.043 209 V CA -0.401 61.795 62.300 -0.173 0.000 0.915 209 V CB 0.959 32.725 31.823 -0.095 0.000 0.988 209 V HN 0.351 nan 8.190 nan 0.000 0.466 210 H N 1.735 120.888 119.070 0.137 0.000 2.529 210 H HA 0.069 4.625 4.556 -0.000 0.000 0.277 210 H C 0.839 176.205 175.328 0.063 0.000 0.999 210 H CA 0.428 56.529 56.048 0.089 0.000 1.256 210 H CB 0.240 30.043 29.762 0.068 0.000 1.402 210 H HN 0.535 nan 8.280 nan 0.000 0.566 211 T N 1.957 116.650 114.554 0.232 0.000 2.945 211 T HA 0.542 4.892 4.350 -0.000 0.000 0.286 211 T C 0.647 175.355 174.700 0.014 0.000 1.025 211 T CA -0.804 61.342 62.100 0.076 0.000 1.039 211 T CB 2.359 71.310 68.868 0.138 0.000 1.068 211 T HN 0.059 nan 8.240 nan 0.000 0.497 212 R N 0.448 120.609 120.500 -0.564 0.000 2.869 212 R HA 0.641 4.981 4.340 -0.000 0.000 0.263 212 R C -1.225 174.535 176.300 -0.901 0.000 1.066 212 R CA -0.867 54.755 56.100 -0.798 0.000 0.960 212 R CB 1.125 31.106 30.300 -0.533 0.000 1.221 212 R HN 0.492 nan 8.270 nan 0.000 0.474 213 L N 0.652 121.455 121.223 -0.699 0.000 2.342 213 L HA 0.519 4.859 4.340 -0.000 0.000 0.271 213 L C 0.044 176.898 176.870 -0.028 0.000 1.008 213 L CA -0.671 53.930 54.840 -0.399 0.000 0.818 213 L CB 1.935 43.653 42.059 -0.568 0.000 1.296 213 L HN 0.476 nan 8.230 nan 0.000 0.427 214 N N 1.287 119.910 118.700 -0.128 0.000 2.269 214 N HA 0.523 5.263 4.740 -0.000 0.000 0.304 214 N C -1.857 173.446 175.510 -0.344 0.000 1.072 214 N CA -0.472 52.541 53.050 -0.062 0.000 0.802 214 N CB 1.793 40.228 38.487 -0.087 0.000 1.348 214 N HN 0.264 nan 8.380 nan 0.000 0.484 215 F N 2.578 122.519 119.950 -0.014 0.000 2.445 215 F HA 0.196 4.723 4.527 -0.000 0.000 0.348 215 F C 1.485 177.238 175.800 -0.079 0.000 1.125 215 F CA -0.883 57.094 58.000 -0.039 0.000 0.983 215 F CB 1.471 40.455 39.000 -0.026 0.000 1.198 215 F HN 0.286 nan 8.300 nan 0.000 0.436 216 V N 1.539 121.446 119.914 -0.013 0.000 2.407 216 V HA -0.102 4.018 4.120 -0.000 0.000 0.248 216 V C 1.323 177.189 176.094 -0.379 0.000 1.055 216 V CA 0.967 63.178 62.300 -0.147 0.000 1.049 216 V CB -1.020 30.698 31.823 -0.174 0.000 0.662 216 V HN 0.949 nan 8.190 nan 0.000 0.455 217 R N -0.401 119.945 120.500 -0.256 0.000 3.840 217 R HA -0.300 4.040 4.340 -0.000 0.000 0.475 217 R C 0.637 176.613 176.300 -0.541 0.000 0.241 217 R CA 1.171 57.110 56.100 -0.269 0.000 1.492 217 R CB -1.788 28.446 30.300 -0.110 0.000 1.021 217 R HN 1.180 nan 8.270 nan 0.000 0.556 218 H N 1.522 120.592 119.070 -0.000 0.000 2.484 218 H HA -0.186 4.370 4.556 -0.000 0.000 0.321 218 H C -0.159 175.159 175.328 -0.017 0.000 1.065 218 H CA 1.087 57.130 56.048 -0.010 0.000 1.118 218 H CB -1.272 28.483 29.762 -0.011 0.000 1.511 218 H HN 0.600 nan 8.280 nan 0.000 0.403 219 R N -2.670 117.844 120.500 0.024 0.000 3.863 219 R HA -0.215 4.125 4.340 -0.000 0.000 0.313 219 R C -0.207 176.094 176.300 0.002 0.000 1.202 219 R CA 1.225 57.333 56.100 0.014 0.000 0.852 219 R CB -2.491 27.831 30.300 0.037 0.000 1.292 219 R HN 0.825 nan 8.270 nan 0.000 0.519 220 D N 0.304 120.674 120.400 -0.050 0.000 2.341 220 D HA 0.207 4.847 4.640 -0.000 0.000 0.245 220 D C -1.178 175.064 176.300 -0.097 0.000 1.106 220 D CA -1.838 52.127 54.000 -0.058 0.000 0.905 220 D CB 0.957 41.682 40.800 -0.125 0.000 1.202 220 D HN -0.152 nan 8.370 nan 0.000 0.426 221 P HA 0.010 nan 4.420 nan 0.000 0.219 221 P C 0.908 178.102 177.300 -0.177 0.000 1.146 221 P CA 0.908 63.907 63.100 -0.168 0.000 0.808 221 P CB 0.211 31.761 31.700 -0.249 0.000 0.779 222 G N -0.867 107.837 108.800 -0.160 0.000 3.026 222 G HA2 0.121 4.081 3.960 -0.000 0.000 0.208 222 G HA3 0.121 4.081 3.960 -0.000 0.000 0.208 222 G C 1.041 175.885 174.900 -0.094 0.000 1.169 222 G CA 0.465 45.494 45.100 -0.119 0.000 0.788 222 G HN 0.314 nan 8.290 nan 0.000 0.533 223 A N 0.021 122.781 122.820 -0.100 0.000 2.500 223 A HA 0.536 4.856 4.320 -0.000 0.000 0.267 223 A C 0.550 178.092 177.584 -0.071 0.000 1.290 223 A CA -0.538 51.453 52.037 -0.076 0.000 0.928 223 A CB 0.011 18.951 19.000 -0.101 0.000 1.066 223 A HN 0.310 nan 8.150 nan 0.000 0.516 224 L N 1.051 122.228 121.223 -0.077 0.000 2.540 224 L HA 0.255 4.595 4.340 -0.000 0.000 0.276 224 L C -0.447 176.368 176.870 -0.092 0.000 1.212 224 L CA 0.855 55.649 54.840 -0.076 0.000 0.893 224 L CB 0.662 42.675 42.059 -0.076 0.000 1.138 224 L HN 0.063 nan 8.230 nan 0.000 0.491 225 V N 4.636 124.466 119.914 -0.140 0.000 2.540 225 V HA 0.507 4.627 4.120 -0.000 0.000 0.302 225 V C 0.014 175.875 176.094 -0.388 0.000 1.035 225 V CA -0.556 61.582 62.300 -0.271 0.000 0.873 225 V CB 1.965 33.560 31.823 -0.380 0.000 0.992 225 V HN 0.901 nan 8.190 nan 0.000 0.428 226 T N 4.475 118.826 114.554 -0.337 0.000 2.823 226 T HA 0.662 5.012 4.350 -0.000 0.000 0.279 226 T C -0.866 173.618 174.700 -0.360 0.000 0.998 226 T CA -0.247 61.702 62.100 -0.251 0.000 0.994 226 T CB 0.901 69.734 68.868 -0.058 0.000 0.960 226 T HN 0.396 nan 8.240 nan 0.000 0.448 227 Y N 0.669 120.982 120.300 0.023 0.000 2.403 227 Y HA 0.635 5.185 4.550 -0.000 0.000 0.323 227 Y C 0.943 176.835 175.900 -0.013 0.000 1.226 227 Y CA -0.785 57.326 58.100 0.019 0.000 1.235 227 Y CB 1.341 39.814 38.460 0.023 0.000 1.248 227 Y HN 0.565 nan 8.280 nan 0.000 0.489 228 S N -0.266 115.536 115.700 0.170 0.000 2.648 228 S HA 0.924 5.394 4.470 -0.000 0.000 0.305 228 S C -0.278 174.356 174.600 0.056 0.000 1.094 228 S CA 0.084 58.329 58.200 0.075 0.000 0.983 228 S CB 1.404 64.655 63.200 0.086 0.000 1.101 228 S HN 1.076 nan 8.310 nan 0.000 0.514 229 G N 0.306 109.094 108.800 -0.020 0.000 2.489 229 G HA2 0.742 4.702 3.960 -0.000 0.000 0.305 229 G HA3 0.742 4.702 3.960 -0.000 0.000 0.305 229 G C -1.531 173.269 174.900 -0.166 0.000 1.311 229 G CA 0.021 45.087 45.100 -0.057 0.000 0.813 229 G HN 1.310 nan 8.290 nan 0.000 0.480 230 A N -1.684 121.039 122.820 -0.162 0.000 2.610 230 A HA 1.095 5.415 4.320 -0.000 0.000 0.291 230 A C -0.504 177.049 177.584 -0.051 0.000 1.086 230 A CA 0.354 52.255 52.037 -0.225 0.000 0.677 230 A CB 1.254 19.962 19.000 -0.486 0.000 1.278 230 A HN 2.568 nan 8.150 nan 0.000 0.414 231 A N -0.512 122.311 122.820 0.006 0.000 2.593 231 A HA 0.831 5.151 4.320 -0.000 0.000 0.290 231 A C -1.394 176.250 177.584 0.100 0.000 1.126 231 A CA -0.164 51.932 52.037 0.098 0.000 0.695 231 A CB 1.133 20.251 19.000 0.196 0.000 1.290 231 A HN 2.186 nan 8.150 nan 0.000 0.414 232 V N 1.144 121.111 119.914 0.089 0.000 2.513 232 V HA 0.616 4.736 4.120 -0.000 0.000 0.299 232 V C -1.096 175.040 176.094 0.070 0.000 1.035 232 V CA -0.722 61.626 62.300 0.080 0.000 0.889 232 V CB 1.191 33.050 31.823 0.060 0.000 0.988 232 V HN 0.756 nan 8.190 nan 0.000 0.440 233 L N 6.670 127.922 121.223 0.048 0.000 2.367 233 L HA 0.369 4.709 4.340 -0.000 0.000 0.275 233 L C 1.268 178.144 176.870 0.010 0.000 1.129 233 L CA 0.028 54.877 54.840 0.015 0.000 0.839 233 L CB 0.963 43.000 42.059 -0.038 0.000 1.133 233 L HN 0.823 nan 8.230 nan 0.000 0.453 234 K N -0.248 120.158 120.400 0.010 0.000 2.574 234 K HA -0.084 4.236 4.320 -0.000 0.000 0.193 234 K C 1.164 177.764 176.600 -0.001 0.000 1.035 234 K CA 1.176 57.468 56.287 0.008 0.000 0.982 234 K CB -0.631 31.875 32.500 0.010 0.000 0.795 234 K HN 0.532 nan 8.250 nan 0.000 0.491 235 S N -1.250 114.443 115.700 -0.012 0.000 2.540 235 S HA 0.133 4.603 4.470 -0.000 0.000 0.218 235 S C 0.504 175.095 174.600 -0.016 0.000 0.977 235 S CA -0.606 57.583 58.200 -0.018 0.000 0.918 235 S CB -0.168 63.011 63.200 -0.034 0.000 0.806 235 S HN 0.208 nan 8.310 nan 0.000 0.496 236 S N 2.034 117.729 115.700 -0.009 0.000 2.546 236 S HA 0.058 4.528 4.470 -0.000 0.000 0.290 236 S C 1.037 175.640 174.600 0.004 0.000 1.262 236 S CA -0.305 57.895 58.200 -0.001 0.000 1.083 236 S CB 0.271 63.479 63.200 0.013 0.000 0.859 236 S HN 0.450 nan 8.310 nan 0.000 0.495 237 Q N 3.576 123.377 119.800 0.003 0.000 2.444 237 Q HA 0.096 4.436 4.340 -0.000 0.000 0.206 237 Q C -0.090 175.917 176.000 0.012 0.000 0.948 237 Q CA 0.502 56.309 55.803 0.006 0.000 0.946 237 Q CB -0.168 28.572 28.738 0.004 0.000 1.027 237 Q HN 0.718 nan 8.270 nan 0.000 0.513 238 N N -0.110 118.600 118.700 0.017 0.000 2.497 238 N HA 0.068 4.808 4.740 -0.000 0.000 0.284 238 N C 0.523 176.052 175.510 0.033 0.000 1.459 238 N CA -0.150 52.915 53.050 0.025 0.000 0.899 238 N CB 0.893 39.397 38.487 0.027 0.000 1.316 238 N HN 0.020 nan 8.380 nan 0.000 0.500 239 K N 1.785 122.201 120.400 0.027 0.000 2.303 239 K HA -0.358 3.962 4.320 -0.000 0.000 0.223 239 K C 1.132 177.757 176.600 0.042 0.000 0.745 239 K CA 2.668 58.972 56.287 0.030 0.000 0.940 239 K CB -0.244 32.270 32.500 0.024 0.000 0.518 239 K HN 0.413 nan 8.250 nan 0.000 0.861 240 D N -0.433 119.992 120.400 0.042 0.000 2.350 240 D HA -0.186 4.454 4.640 -0.000 0.000 0.216 240 D C 1.577 177.921 176.300 0.074 0.000 0.968 240 D CA 1.215 55.247 54.000 0.053 0.000 0.894 240 D CB -0.233 40.595 40.800 0.046 0.000 0.909 240 D HN 0.617 nan 8.370 nan 0.000 0.520 241 E N 0.363 120.607 120.200 0.073 0.000 2.347 241 E HA -0.028 4.322 4.350 -0.000 0.000 0.196 241 E C 1.768 178.444 176.600 0.127 0.000 1.008 241 E CA 0.636 57.095 56.400 0.099 0.000 0.852 241 E CB 0.101 29.845 29.700 0.074 0.000 0.783 241 E HN 0.366 nan 8.360 nan 0.000 0.505 242 A N 0.590 123.471 122.820 0.101 0.000 2.115 242 A HA 0.053 4.373 4.320 -0.000 0.000 0.211 242 A C 1.754 179.409 177.584 0.118 0.000 1.169 242 A CA 0.105 52.211 52.037 0.115 0.000 0.787 242 A CB 0.081 19.135 19.000 0.090 0.000 0.858 242 A HN 0.046 nan 8.150 nan 0.000 0.474 243 K N 0.101 120.557 120.400 0.093 0.000 2.209 243 K HA -0.120 4.200 4.320 -0.000 0.000 0.204 243 K C 1.558 178.211 176.600 0.089 0.000 1.048 243 K CA 1.372 57.702 56.287 0.073 0.000 0.940 243 K CB -0.033 32.503 32.500 0.061 0.000 0.729 243 K HN 0.165 nan 8.250 nan 0.000 0.451 244 K N 0.353 120.840 120.400 0.146 0.000 2.098 244 K HA -0.038 4.282 4.320 -0.000 0.000 0.203 244 K C 1.592 178.330 176.600 0.230 0.000 1.051 244 K CA 0.672 57.088 56.287 0.214 0.000 0.957 244 K CB -0.408 32.263 32.500 0.286 0.000 0.738 244 K HN 0.042 nan 8.250 nan 0.000 0.447 245 F N 0.601 120.485 119.950 -0.109 0.000 2.333 245 F HA -0.136 4.391 4.527 -0.000 0.000 0.300 245 F C 1.379 177.040 175.800 -0.233 0.000 1.083 245 F CA 0.878 58.520 58.000 -0.595 0.000 1.395 245 F CB -0.001 38.498 39.000 -0.834 0.000 1.056 245 F HN -0.225 nan 8.300 nan 0.000 0.529 246 V N -0.147 119.606 119.914 -0.268 0.000 2.575 246 V HA 0.006 4.126 4.120 -0.000 0.000 0.242 246 V C 2.635 178.638 176.094 -0.151 0.000 1.045 246 V CA 1.220 63.321 62.300 -0.330 0.000 1.065 246 V CB -1.042 30.665 31.823 -0.194 0.000 0.717 246 V HN 0.348 nan 8.190 nan 0.000 0.467 247 A N -0.615 122.191 122.820 -0.024 0.000 2.125 247 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 247 A C 1.994 179.605 177.584 0.045 0.000 1.156 247 A CA 1.472 53.517 52.037 0.014 0.000 0.671 247 A CB -0.648 18.384 19.000 0.054 0.000 0.794 247 A HN 0.556 nan 8.150 nan 0.000 0.459 248 F N 0.517 120.414 119.950 -0.089 0.000 2.128 248 F HA -0.050 4.477 4.527 -0.000 0.000 0.295 248 F C 1.803 177.545 175.800 -0.097 0.000 1.100 248 F CA 1.553 59.533 58.000 -0.033 0.000 1.260 248 F CB -0.150 38.860 39.000 0.016 0.000 1.009 248 F HN 0.139 nan 8.300 nan 0.000 0.476 249 L N 0.054 121.243 121.223 -0.057 0.000 2.191 249 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 249 L C 2.490 179.281 176.870 -0.133 0.000 1.103 249 L CA 1.085 55.840 54.840 -0.143 0.000 0.769 249 L CB -1.181 40.669 42.059 -0.347 0.000 0.908 249 L HN 0.270 nan 8.230 nan 0.000 0.438 250 A N -0.132 122.617 122.820 -0.118 0.000 2.195 250 A HA 0.303 4.623 4.320 -0.000 0.000 0.210 250 A C 1.288 178.832 177.584 -0.066 0.000 1.165 250 A CA 0.522 52.515 52.037 -0.073 0.000 0.806 250 A CB -0.420 18.548 19.000 -0.054 0.000 0.847 250 A HN 0.333 nan 8.150 nan 0.000 0.482 251 G N -1.194 107.540 108.800 -0.111 0.000 2.522 251 G HA2 0.390 4.350 3.960 -0.000 0.000 0.304 251 G HA3 0.390 4.350 3.960 -0.000 0.000 0.304 251 G C 0.563 175.397 174.900 -0.111 0.000 1.210 251 G CA -0.416 44.627 45.100 -0.096 0.000 0.960 251 G HN 0.233 nan 8.290 nan 0.000 0.497 252 K N -0.401 119.961 120.400 -0.063 0.000 2.074 252 K HA -0.133 4.187 4.320 -0.000 0.000 0.209 252 K C 2.272 178.813 176.600 -0.098 0.000 1.048 252 K CA 1.543 57.802 56.287 -0.046 0.000 0.926 252 K CB 0.012 32.497 32.500 -0.024 0.000 0.713 252 K HN 0.460 nan 8.250 nan 0.000 0.444 253 E N 0.018 120.118 120.200 -0.166 0.000 2.023 253 E HA -0.163 4.187 4.350 -0.000 0.000 0.196 253 E C 2.286 178.699 176.600 -0.312 0.000 1.003 253 E CA 1.569 57.841 56.400 -0.214 0.000 0.809 253 E CB -0.507 29.036 29.700 -0.261 0.000 0.755 253 E HN 0.476 nan 8.360 nan 0.000 0.449 254 G N 1.553 109.991 108.800 -0.604 0.000 2.440 254 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 254 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 254 G C 1.555 176.381 174.900 -0.124 0.000 1.154 254 G CA 0.629 45.425 45.100 -0.507 0.000 0.767 254 G HN 0.146 nan 8.290 nan 0.000 0.552 255 Q N 0.261 120.001 119.800 -0.100 0.000 2.020 255 Q HA -0.029 4.311 4.340 -0.000 0.000 0.202 255 Q C 2.723 178.731 176.000 0.013 0.000 0.982 255 Q CA 0.962 56.755 55.803 -0.016 0.000 0.838 255 Q CB -0.378 28.355 28.738 -0.007 0.000 0.899 255 Q HN 0.453 nan 8.270 nan 0.000 0.423 256 R N 0.158 120.658 120.500 0.000 0.000 2.189 256 R HA -0.010 4.330 4.340 -0.000 0.000 0.223 256 R C 2.076 178.403 176.300 0.045 0.000 1.092 256 R CA 0.842 56.955 56.100 0.023 0.000 0.989 256 R CB -0.200 30.107 30.300 0.011 0.000 0.876 256 R HN 0.188 nan 8.270 nan 0.000 0.457 257 A N 0.747 123.600 122.820 0.054 0.000 2.014 257 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 257 A C 1.955 179.607 177.584 0.114 0.000 1.163 257 A CA 0.877 52.978 52.037 0.106 0.000 0.652 257 A CB -0.081 19.026 19.000 0.178 0.000 0.808 257 A HN 0.233 nan 8.150 nan 0.000 0.449 258 L N -1.935 119.348 121.223 0.100 0.000 2.316 258 L HA 0.158 4.498 4.340 -0.000 0.000 0.207 258 L C 2.056 178.979 176.870 0.090 0.000 1.070 258 L CA 2.066 56.962 54.840 0.092 0.000 0.820 258 L CB -0.577 41.535 42.059 0.089 0.000 0.992 258 L HN 0.170 nan 8.230 nan 0.000 0.466 259 T N -0.131 114.475 114.554 0.085 0.000 3.155 259 T HA 0.040 4.390 4.350 -0.000 0.000 0.264 259 T C 1.427 176.227 174.700 0.167 0.000 1.160 259 T CA 0.945 63.111 62.100 0.110 0.000 1.075 259 T CB -0.161 68.750 68.868 0.071 0.000 0.921 259 T HN 0.479 nan 8.240 nan 0.000 0.533 260 A N -0.325 122.572 122.820 0.128 0.000 2.288 260 A HA 0.395 4.715 4.320 -0.000 0.000 0.216 260 A C 1.777 179.435 177.584 0.124 0.000 1.199 260 A CA 0.078 52.162 52.037 0.078 0.000 0.891 260 A CB 0.545 19.567 19.000 0.036 0.000 0.923 260 A HN 0.375 nan 8.150 nan 0.000 0.500 261 V N -1.038 118.991 119.914 0.192 0.000 3.548 261 V HA 0.282 4.402 4.120 -0.000 0.000 0.279 261 V C 0.331 176.556 176.094 0.218 0.000 1.446 261 V CA 0.455 62.870 62.300 0.192 0.000 1.023 261 V CB 0.241 32.133 31.823 0.116 0.000 0.820 261 V HN 0.459 nan 8.190 nan 0.000 0.438 262 R N 1.018 121.621 120.500 0.171 0.000 2.604 262 R HA 0.691 5.031 4.340 -0.000 0.000 0.281 262 R C -0.461 175.593 176.300 -0.410 0.000 1.020 262 R CA 0.136 56.171 56.100 -0.109 0.000 0.899 262 R CB 1.684 31.914 30.300 -0.117 0.000 1.205 262 R HN 0.049 nan 8.270 nan 0.000 0.450 263 A N 3.817 126.139 122.820 -0.831 0.000 3.135 263 A HA 0.267 4.587 4.320 -0.000 0.000 0.253 263 A C -0.509 176.763 177.584 -0.520 0.000 1.638 263 A CA -0.140 51.262 52.037 -1.059 0.000 1.295 263 A CB -0.583 17.700 19.000 -1.196 0.000 1.106 263 A HN 0.739 nan 8.150 nan 0.000 0.648 264 E N -0.532 119.454 120.200 -0.356 0.000 2.235 264 E HA 0.452 4.802 4.350 -0.000 0.000 0.265 264 E C -1.382 175.078 176.600 -0.234 0.000 0.940 264 E CA -0.771 55.515 56.400 -0.190 0.000 0.819 264 E CB 1.179 30.837 29.700 -0.071 0.000 1.206 264 E HN 0.533 nan 8.360 nan 0.000 0.409 265 Y N 1.315 121.606 120.300 -0.015 0.000 2.393 265 Y HA 0.199 4.749 4.550 -0.000 0.000 0.338 265 Y C -2.008 173.909 175.900 0.027 0.000 1.029 265 Y CA -2.246 55.856 58.100 0.003 0.000 1.239 265 Y CB 0.217 38.681 38.460 0.005 0.000 1.170 265 Y HN 0.254 nan 8.280 nan 0.000 0.515 266 P HA 0.072 nan 4.420 nan 0.000 0.268 266 P C 0.123 177.491 177.300 0.113 0.000 1.205 266 P CA 0.053 63.211 63.100 0.097 0.000 0.771 266 P CB 0.781 32.519 31.700 0.064 0.000 0.858 267 L N 1.516 122.795 121.223 0.094 0.000 2.818 267 L HA 0.209 4.549 4.340 -0.000 0.000 0.243 267 L C 0.708 177.597 176.870 0.032 0.000 1.185 267 L CA 0.223 55.113 54.840 0.083 0.000 0.988 267 L CB -0.148 41.972 42.059 0.102 0.000 1.292 267 L HN 0.414 nan 8.230 nan 0.000 0.519 268 N N 1.578 120.291 118.700 0.022 0.000 2.564 268 N HA 0.199 4.939 4.740 -0.000 0.000 0.248 268 N C -1.843 173.646 175.510 -0.035 0.000 0.986 268 N CA -1.582 51.465 53.050 -0.006 0.000 0.921 268 N CB 1.932 40.430 38.487 0.018 0.000 1.136 268 N HN -0.122 nan 8.380 nan 0.000 0.509 269 P HA -0.119 nan 4.420 nan 0.000 0.227 269 P C 0.117 177.301 177.300 -0.193 0.000 1.145 269 P CA 1.037 64.032 63.100 -0.175 0.000 0.769 269 P CB 0.125 31.674 31.700 -0.253 0.000 0.769 270 H N -0.956 118.119 119.070 0.008 0.000 2.537 270 H HA 0.298 4.854 4.556 -0.000 0.000 0.295 270 H C 0.324 175.654 175.328 0.002 0.000 1.054 270 H CA -0.176 55.874 56.048 0.003 0.000 1.156 270 H CB 0.284 30.043 29.762 -0.005 0.000 1.468 270 H HN 0.017 nan 8.280 nan 0.000 0.551 271 V N 1.031 121.000 119.914 0.092 0.000 2.769 271 V HA 0.313 4.433 4.120 -0.000 0.000 0.312 271 V C 0.081 176.206 176.094 0.050 0.000 1.061 271 V CA -0.924 61.413 62.300 0.063 0.000 0.931 271 V CB 2.962 34.814 31.823 0.047 0.000 1.010 271 V HN -0.144 nan 8.190 nan 0.000 0.433 272 V N 2.405 122.345 119.914 0.042 0.000 2.448 272 V HA 0.427 4.546 4.120 -0.000 0.000 0.295 272 V C 0.342 176.457 176.094 0.036 0.000 1.025 272 V CA -0.335 61.987 62.300 0.037 0.000 0.859 272 V CB 1.878 33.719 31.823 0.030 0.000 0.988 272 V HN 0.934 nan 8.190 nan 0.000 0.431 273 S N 2.846 118.570 115.700 0.041 0.000 2.564 273 S HA 0.118 4.588 4.470 -0.000 0.000 0.278 273 S C 1.435 176.064 174.600 0.048 0.000 1.333 273 S CA 0.184 58.423 58.200 0.065 0.000 1.048 273 S CB 1.046 64.277 63.200 0.052 0.000 0.900 273 S HN 1.014 nan 8.310 nan 0.000 0.505 274 T N 2.437 117.004 114.554 0.021 0.000 3.160 274 T HA 0.211 4.561 4.350 -0.000 0.000 0.257 274 T C 0.195 174.729 174.700 -0.276 0.000 1.147 274 T CA 0.310 62.318 62.100 -0.154 0.000 1.064 274 T CB -0.519 68.186 68.868 -0.272 0.000 0.949 274 T HN 0.413 nan 8.240 nan 0.000 0.526 275 F N 1.126 121.047 119.950 -0.049 0.000 2.541 275 F HA 0.458 4.985 4.527 -0.000 0.000 0.331 275 F C 0.751 176.537 175.800 -0.023 0.000 1.057 275 F CA -1.779 56.199 58.000 -0.037 0.000 0.975 275 F CB 0.796 39.680 39.000 -0.192 0.000 1.246 275 F HN -0.187 nan 8.300 nan 0.000 0.484 276 N N 2.708 121.593 118.700 0.307 0.000 3.178 276 N HA 0.163 4.903 4.740 -0.000 0.000 0.300 276 N C -1.113 174.508 175.510 0.185 0.000 1.242 276 N CA 0.206 53.404 53.050 0.247 0.000 1.192 276 N CB -0.179 38.500 38.487 0.320 0.000 1.463 276 N HN 0.354 nan 8.380 nan 0.000 0.539 277 L N 2.227 123.462 121.223 0.019 0.000 2.264 277 L HA 0.183 4.523 4.340 -0.000 0.000 0.287 277 L C 1.070 177.985 176.870 0.074 0.000 1.039 277 L CA -0.847 53.940 54.840 -0.088 0.000 0.829 277 L CB 0.717 42.477 42.059 -0.498 0.000 1.211 277 L HN 0.256 nan 8.230 nan 0.000 0.427 278 E N 3.599 123.859 120.200 0.099 0.000 2.459 278 E HA 0.053 4.403 4.350 -0.000 0.000 0.264 278 E C -2.446 174.231 176.600 0.129 0.000 1.055 278 E CA -1.775 54.658 56.400 0.054 0.000 0.957 278 E CB -0.274 29.385 29.700 -0.068 0.000 0.952 278 E HN 0.227 nan 8.360 nan 0.000 0.448 279 P HA -0.040 nan 4.420 nan 0.000 0.257 279 P C 0.977 178.299 177.300 0.037 0.000 1.189 279 P CA 0.256 63.399 63.100 0.071 0.000 0.780 279 P CB 0.088 31.805 31.700 0.029 0.000 0.772 280 I N 3.963 124.584 120.570 0.085 0.000 2.210 280 I HA -0.432 3.738 4.170 -0.000 0.000 0.249 280 I C 1.648 177.698 176.117 -0.111 0.000 1.047 280 I CA 2.258 63.506 61.300 -0.087 0.000 1.323 280 I CB -0.072 37.944 38.000 0.025 0.000 1.017 280 I HN 0.368 nan 8.210 nan 0.000 0.427 281 A N -0.080 122.716 122.820 -0.040 0.000 1.969 281 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 281 A C 2.234 179.787 177.584 -0.051 0.000 1.169 281 A CA 1.503 53.519 52.037 -0.035 0.000 0.635 281 A CB -0.485 18.506 19.000 -0.015 0.000 0.810 281 A HN 0.487 nan 8.150 nan 0.000 0.445 282 K N -0.293 120.072 120.400 -0.058 0.000 2.515 282 K HA 0.055 4.375 4.320 -0.000 0.000 0.196 282 K C 1.351 177.894 176.600 -0.095 0.000 1.038 282 K CA 0.466 56.716 56.287 -0.062 0.000 0.967 282 K CB -0.267 32.200 32.500 -0.056 0.000 0.780 282 K HN 0.506 nan 8.250 nan 0.000 0.483 283 L N 0.493 121.632 121.223 -0.140 0.000 2.313 283 L HA -0.063 4.277 4.340 -0.000 0.000 0.214 283 L C 0.124 176.940 176.870 -0.090 0.000 1.119 283 L CA 0.547 55.294 54.840 -0.156 0.000 0.809 283 L CB -0.310 41.595 42.059 -0.257 0.000 0.933 283 L HN 0.254 nan 8.230 nan 0.000 0.449 284 E N 0.022 120.181 120.200 -0.068 0.000 2.230 284 E HA -0.205 4.145 4.350 -0.000 0.000 0.206 284 E C 0.144 176.717 176.600 -0.044 0.000 1.309 284 E CA 0.068 56.445 56.400 -0.038 0.000 0.697 284 E CB -0.922 28.766 29.700 -0.019 0.000 1.146 284 E HN 0.491 nan 8.360 nan 0.000 0.363 285 A N 1.913 124.706 122.820 -0.045 0.000 2.371 285 A HA 0.469 4.789 4.320 -0.000 0.000 0.257 285 A C -1.596 175.981 177.584 -0.011 0.000 1.089 285 A CA -1.034 50.979 52.037 -0.040 0.000 0.794 285 A CB 0.297 19.268 19.000 -0.049 0.000 1.029 285 A HN 0.120 nan 8.150 nan 0.000 0.488 286 P HA 0.058 nan 4.420 nan 0.000 0.271 286 P C -0.862 176.450 177.300 0.021 0.000 1.218 286 P CA -0.160 62.937 63.100 -0.005 0.000 0.780 286 P CB 0.636 32.321 31.700 -0.026 0.000 0.901 287 Q N 1.539 121.353 119.800 0.023 0.000 2.274 287 Q HA 0.410 4.750 4.340 -0.000 0.000 0.256 287 Q C -0.813 175.205 176.000 0.030 0.000 0.927 287 Q CA -0.462 55.363 55.803 0.037 0.000 0.939 287 Q CB 0.908 29.661 28.738 0.024 0.000 1.201 287 Q HN 0.259 nan 8.270 nan 0.000 0.426 288 V N 1.625 121.568 119.914 0.047 0.000 3.426 288 V HA 0.568 4.687 4.120 -0.000 0.000 0.305 288 V C -0.631 175.493 176.094 0.050 0.000 1.350 288 V CA -0.613 61.710 62.300 0.038 0.000 1.013 288 V CB 1.952 33.795 31.823 0.033 0.000 1.191 288 V HN 0.927 nan 8.190 nan 0.000 0.479 289 S N -0.418 115.312 115.700 0.051 0.000 2.627 289 S HA 0.860 5.330 4.470 -0.000 0.000 0.283 289 S C -0.378 174.261 174.600 0.065 0.000 1.127 289 S CA -0.217 58.018 58.200 0.059 0.000 0.863 289 S CB 1.600 64.828 63.200 0.047 0.000 1.121 289 S HN 1.478 nan 8.310 nan 0.000 0.479 290 A N 1.537 124.402 122.820 0.074 0.000 2.483 290 A HA 0.504 4.823 4.320 -0.000 0.000 0.238 290 A C 0.620 178.234 177.584 0.050 0.000 1.070 290 A CA -0.159 51.916 52.037 0.063 0.000 0.770 290 A CB -0.676 18.358 19.000 0.055 0.000 1.008 290 A HN 0.824 nan 8.150 nan 0.000 0.497 291 T N 2.266 116.845 114.554 0.042 0.000 2.916 291 T HA 0.410 4.760 4.350 -0.000 0.000 0.303 291 T C 0.882 175.606 174.700 0.040 0.000 1.025 291 T CA 0.701 62.825 62.100 0.039 0.000 1.142 291 T CB 0.241 69.131 68.868 0.036 0.000 0.947 291 T HN 0.952 nan 8.240 nan 0.000 0.544 292 T N -0.674 113.906 114.554 0.042 0.000 2.952 292 T HA 0.405 4.755 4.350 -0.000 0.000 0.286 292 T C 1.565 176.291 174.700 0.043 0.000 1.024 292 T CA -0.990 61.135 62.100 0.042 0.000 1.029 292 T CB 0.944 69.835 68.868 0.039 0.000 1.094 292 T HN 0.161 nan 8.240 nan 0.000 0.515 293 V N 1.515 121.453 119.914 0.040 0.000 2.282 293 V HA -0.207 3.913 4.120 -0.000 0.000 0.249 293 V C 2.977 179.098 176.094 0.045 0.000 1.057 293 V CA 2.580 64.904 62.300 0.041 0.000 1.032 293 V CB -1.268 30.576 31.823 0.035 0.000 0.645 293 V HN 1.021 nan 8.190 nan 0.000 0.447 294 S N -0.671 115.054 115.700 0.042 0.000 2.383 294 S HA -0.198 4.272 4.470 -0.000 0.000 0.227 294 S C 1.877 176.521 174.600 0.074 0.000 1.026 294 S CA 1.471 59.699 58.200 0.046 0.000 0.981 294 S CB -0.305 62.910 63.200 0.024 0.000 0.818 294 S HN 0.724 nan 8.310 nan 0.000 0.472 295 E N 0.993 121.236 120.200 0.073 0.000 2.204 295 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 295 E C 2.030 178.693 176.600 0.105 0.000 0.989 295 E CA 0.745 57.208 56.400 0.105 0.000 0.824 295 E CB -0.043 29.701 29.700 0.073 0.000 0.756 295 E HN 0.410 nan 8.360 nan 0.000 0.477 296 K N 1.175 121.620 120.400 0.074 0.000 2.076 296 K HA -0.185 4.134 4.320 -0.000 0.000 0.204 296 K C 2.109 178.749 176.600 0.066 0.000 1.051 296 K CA 1.225 57.547 56.287 0.059 0.000 0.949 296 K CB 0.158 32.688 32.500 0.051 0.000 0.726 296 K HN -0.096 nan 8.250 nan 0.000 0.443 297 E N -0.082 120.165 120.200 0.079 0.000 2.153 297 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 297 E C 1.807 178.477 176.600 0.117 0.000 0.988 297 E CA 1.524 57.972 56.400 0.081 0.000 0.811 297 E CB -0.167 29.576 29.700 0.071 0.000 0.746 297 E HN 0.410 nan 8.360 nan 0.000 0.466 298 H N -0.286 118.796 119.070 0.019 0.000 2.333 298 H HA 0.179 4.735 4.556 -0.000 0.000 0.302 298 H C 1.772 177.111 175.328 0.019 0.000 1.075 298 H CA 2.008 58.066 56.048 0.017 0.000 1.348 298 H CB -0.546 29.223 29.762 0.013 0.000 1.393 298 H HN 0.215 nan 8.280 nan 0.000 0.509 299 A N -0.549 122.216 122.820 -0.092 0.000 1.933 299 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 299 A C 2.438 179.976 177.584 -0.077 0.000 1.175 299 A CA 2.103 54.051 52.037 -0.148 0.000 0.628 299 A CB -0.970 17.988 19.000 -0.069 0.000 0.814 299 A HN 0.577 nan 8.150 nan 0.000 0.444 300 T N -0.410 114.136 114.554 -0.013 0.000 2.915 300 T HA -0.074 4.276 4.350 -0.000 0.000 0.269 300 T C 1.970 176.677 174.700 0.013 0.000 1.071 300 T CA 1.008 63.118 62.100 0.017 0.000 1.132 300 T CB -0.171 68.719 68.868 0.037 0.000 0.878 300 T HN 0.346 nan 8.240 nan 0.000 0.479 301 R N 0.945 121.449 120.500 0.006 0.000 2.115 301 R HA 0.158 4.498 4.340 -0.000 0.000 0.230 301 R C 2.322 178.618 176.300 -0.006 0.000 1.111 301 R CA 0.706 56.817 56.100 0.019 0.000 0.976 301 R CB -0.847 29.491 30.300 0.063 0.000 0.870 301 R HN 0.420 nan 8.270 nan 0.000 0.445 302 L N 0.269 121.456 121.223 -0.060 0.000 2.156 302 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 302 L C 2.314 179.178 176.870 -0.011 0.000 1.095 302 L CA 0.661 55.466 54.840 -0.058 0.000 0.770 302 L CB -0.346 41.635 42.059 -0.130 0.000 0.914 302 L HN 0.083 nan 8.230 nan 0.000 0.439 303 L N -0.425 120.803 121.223 0.008 0.000 2.362 303 L HA -0.164 4.176 4.340 -0.000 0.000 0.219 303 L C 2.270 179.164 176.870 0.040 0.000 1.134 303 L CA 1.056 55.927 54.840 0.051 0.000 0.807 303 L CB -0.220 41.890 42.059 0.084 0.000 0.927 303 L HN 0.361 nan 8.230 nan 0.000 0.447 304 E N -0.713 119.501 120.200 0.024 0.000 2.127 304 E HA -0.132 4.217 4.350 -0.000 0.000 0.191 304 E C 1.984 178.592 176.600 0.012 0.000 0.964 304 E CA 0.319 56.731 56.400 0.020 0.000 0.832 304 E CB 0.052 29.764 29.700 0.020 0.000 0.790 304 E HN 0.503 nan 8.360 nan 0.000 0.465 305 Q N 0.310 120.116 119.800 0.010 0.000 2.364 305 Q HA -0.060 4.280 4.340 -0.000 0.000 0.209 305 Q C 1.786 177.786 176.000 0.000 0.000 0.977 305 Q CA 1.067 56.874 55.803 0.007 0.000 0.885 305 Q CB 0.060 28.804 28.738 0.010 0.000 0.941 305 Q HN 0.162 nan 8.270 nan 0.000 0.464 306 A N -0.609 122.211 122.820 0.001 0.000 2.195 306 A HA 0.330 4.650 4.320 -0.000 0.000 0.210 306 A C 1.544 179.120 177.584 -0.013 0.000 1.165 306 A CA 0.772 52.803 52.037 -0.010 0.000 0.806 306 A CB 0.103 19.098 19.000 -0.008 0.000 0.847 306 A HN 0.412 nan 8.150 nan 0.000 0.482 307 G N -1.128 107.670 108.800 -0.002 0.000 2.175 307 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.244 307 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.244 307 G C 0.879 175.782 174.900 0.004 0.000 0.982 307 G CA 0.522 45.619 45.100 -0.005 0.000 0.641 307 G HN 0.363 nan 8.290 nan 0.000 0.527 308 M N -0.568 119.047 119.600 0.026 0.000 2.492 308 M HA 0.250 4.730 4.480 -0.000 0.000 0.262 308 M C 1.248 177.567 176.300 0.031 0.000 1.090 308 M CA 1.241 56.569 55.300 0.046 0.000 1.110 308 M CB 0.193 32.860 32.600 0.112 0.000 1.407 308 M HN 0.287 nan 8.290 nan 0.000 0.470 309 K N 0.000 120.417 120.400 0.028 0.000 2.780 309 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 309 K CA 0.000 56.300 56.287 0.021 0.000 0.838 309 K CB 0.000 32.522 32.500 0.036 0.000 1.064 309 K HN 0.000 nan 8.250 nan 0.000 0.543