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 1j91_1_B DATA FIRST_RESID 7 DATA SEQUENCE SKARVYADVN VLRPKEYWDY EALTVQWGEQ DDYEVVRKVG RGKYSEVFEG DATA SEQUENCE INVNNNEKCI IKILKPVKKK KIKREIKILQ NLCGGPNIVK LLDIVRDQHS DATA SEQUENCE KTPSLIFEYV NNTDFKVLYP TLTDYDIRYY IYELLKALDY CHSQGIMHRD DATA SEQUENCE VKPHNVMIDH ELRKLRLIDW GLAEFYHPGK EYNVRVASRY FKGPELLVDL DATA SEQUENCE QDYDYSLDMW SLGCMFAGMI FRKEPFFYGH DNHDQLVKIA KVLGTDGLNV DATA SEQUENCE YLNKYRIELD PQLEALVGRH SRKPWLKFMN ADNQHLVSPE AIDFLDKLLR DATA SEQUENCE YDHQERLTAL EAMTHPYFQQ VRAAENS 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.748 174.600 0.246 0.000 1.055 7 S CA 0.000 58.378 58.200 0.296 0.000 1.107 7 S CB 0.000 63.454 63.200 0.424 0.000 0.593 8 K N 2.017 122.561 120.400 0.240 0.000 2.426 8 K HA 0.752 5.064 4.320 -0.013 0.000 0.251 8 K C -0.365 176.363 176.600 0.212 0.000 0.941 8 K CA -0.864 55.572 56.287 0.249 0.000 0.808 8 K CB 1.970 34.587 32.500 0.195 0.000 1.265 8 K HN 0.762 nan 8.250 nan 0.000 0.432 9 A N 1.911 124.838 122.820 0.179 0.000 2.540 9 A HA 0.027 4.339 4.320 -0.013 0.000 0.239 9 A C 0.879 178.506 177.584 0.072 0.000 1.061 9 A CA 0.234 52.276 52.037 0.008 0.000 0.758 9 A CB 0.165 18.959 19.000 -0.342 0.000 0.991 9 A HN 0.816 nan 8.150 nan 0.000 0.502 10 R N 0.667 121.200 120.500 0.055 0.000 2.115 10 R HA -0.016 4.316 4.340 -0.013 0.000 0.226 10 R C 0.524 176.802 176.300 -0.035 0.000 1.100 10 R CA 1.615 57.730 56.100 0.025 0.000 0.980 10 R CB -0.402 29.910 30.300 0.020 0.000 0.875 10 R HN 0.774 nan 8.270 nan 0.000 0.445 11 V N -4.662 115.208 119.914 -0.074 0.000 3.001 11 V HA 0.300 4.413 4.120 -0.013 0.000 0.314 11 V C -0.554 175.458 176.094 -0.136 0.000 1.099 11 V CA -1.348 60.781 62.300 -0.285 0.000 0.989 11 V CB 1.264 32.713 31.823 -0.623 0.000 1.040 11 V HN 0.391 nan 8.190 nan 0.000 0.434 12 Y N 0.085 120.385 120.300 -0.000 0.000 3.396 12 Y HA -0.270 4.272 4.550 -0.013 0.000 0.214 12 Y C 1.647 177.705 175.900 0.264 0.000 1.203 12 Y CA 0.705 58.821 58.100 0.027 0.000 1.401 12 Y CB -2.129 36.181 38.460 -0.249 0.000 1.409 12 Y HN 0.994 nan 8.280 nan 0.000 0.594 13 A N -0.208 122.818 122.820 0.342 0.000 1.898 13 A HA -0.150 4.163 4.320 -0.013 0.000 0.216 13 A C 1.885 179.709 177.584 0.400 0.000 1.181 13 A CA 1.817 54.117 52.037 0.438 0.000 0.620 13 A CB -0.151 19.027 19.000 0.298 0.000 0.819 13 A HN 0.479 nan 8.150 nan 0.000 0.442 14 D N -0.404 120.155 120.400 0.265 0.000 2.340 14 D HA 0.156 4.789 4.640 -0.013 0.000 0.217 14 D C 1.672 178.084 176.300 0.186 0.000 1.081 14 D CA 0.111 54.226 54.000 0.192 0.000 0.842 14 D CB 0.236 41.115 40.800 0.131 0.000 0.934 14 D HN 0.186 nan 8.370 nan 0.000 0.511 15 V N 1.894 121.952 119.914 0.241 0.000 2.231 15 V HA -0.320 3.792 4.120 -0.013 0.000 0.250 15 V C 2.180 178.385 176.094 0.185 0.000 1.058 15 V CA 1.692 64.109 62.300 0.194 0.000 1.022 15 V CB -0.401 31.547 31.823 0.209 0.000 0.640 15 V HN 0.275 nan 8.190 nan 0.000 0.445 16 N N -0.073 118.758 118.700 0.219 0.000 2.289 16 N HA -0.114 4.619 4.740 -0.013 0.000 0.184 16 N C 1.675 177.247 175.510 0.104 0.000 1.016 16 N CA 1.405 54.569 53.050 0.191 0.000 0.872 16 N CB -0.256 38.228 38.487 -0.005 0.000 0.973 16 N HN 0.429 nan 8.380 nan 0.000 0.433 17 V N 1.072 121.034 119.914 0.081 0.000 2.453 17 V HA -0.132 3.981 4.120 -0.013 0.000 0.247 17 V C 2.205 178.372 176.094 0.120 0.000 1.048 17 V CA 0.905 63.247 62.300 0.070 0.000 1.049 17 V CB -0.378 31.475 31.823 0.050 0.000 0.672 17 V HN 0.172 nan 8.190 nan 0.000 0.457 18 L N -0.268 121.023 121.223 0.113 0.000 2.395 18 L HA 0.115 4.448 4.340 -0.013 0.000 0.218 18 L C 1.385 178.312 176.870 0.094 0.000 1.130 18 L CA 1.128 56.024 54.840 0.092 0.000 0.826 18 L CB -0.309 41.791 42.059 0.069 0.000 0.941 18 L HN 0.199 nan 8.230 nan 0.000 0.451 19 R N 0.129 120.711 120.500 0.138 0.000 2.532 19 R HA 0.376 4.709 4.340 -0.013 0.000 0.272 19 R C -2.115 174.317 176.300 0.220 0.000 1.032 19 R CA -1.952 54.216 56.100 0.113 0.000 1.089 19 R CB -0.201 30.099 30.300 0.001 0.000 1.098 19 R HN -0.033 nan 8.270 nan 0.000 0.526 20 P HA -0.079 nan 4.420 nan 0.000 0.269 20 P C 0.217 177.555 177.300 0.065 0.000 1.217 20 P CA 0.055 63.213 63.100 0.097 0.000 0.783 20 P CB 0.602 32.327 31.700 0.042 0.000 0.898 21 K N 2.317 122.675 120.400 -0.070 0.000 2.032 21 K HA -0.230 4.083 4.320 -0.013 0.000 0.209 21 K C 1.611 177.739 176.600 -0.787 0.000 1.048 21 K CA 2.034 58.062 56.287 -0.431 0.000 0.927 21 K CB -0.144 32.179 32.500 -0.295 0.000 0.712 21 K HN 0.581 nan 8.250 nan 0.000 0.441 22 E N -0.658 119.298 120.200 -0.407 0.000 2.333 22 E HA -0.250 4.092 4.350 -0.013 0.000 0.198 22 E C 1.838 178.254 176.600 -0.307 0.000 1.007 22 E CA 0.894 57.080 56.400 -0.356 0.000 0.845 22 E CB -0.539 29.051 29.700 -0.182 0.000 0.766 22 E HN 0.445 nan 8.360 nan 0.000 0.507 23 Y N 2.207 122.314 120.300 -0.321 0.000 2.114 23 Y HA -0.215 4.327 4.550 -0.013 0.000 0.284 23 Y C 1.815 177.617 175.900 -0.163 0.000 1.143 23 Y CA 2.018 60.045 58.100 -0.121 0.000 1.135 23 Y CB -0.304 38.193 38.460 0.062 0.000 0.980 23 Y HN 0.337 nan 8.280 nan 0.000 0.499 24 W N -0.784 120.237 121.300 -0.464 0.000 3.211 24 W HA 0.265 4.917 4.660 -0.013 0.000 0.292 24 W C -0.356 175.699 176.519 -0.774 0.000 1.268 24 W CA 0.078 56.741 57.345 -1.136 0.000 1.702 24 W CB -0.811 28.170 29.460 -0.798 0.000 1.092 24 W HN 0.083 nan 8.180 nan 0.000 0.643 25 D N 2.171 122.020 120.400 -0.917 0.000 2.608 25 D HA 0.013 4.645 4.640 -0.013 0.000 0.224 25 D C 1.400 177.440 176.300 -0.433 0.000 1.123 25 D CA -0.085 53.460 54.000 -0.758 0.000 1.030 25 D CB -0.521 39.788 40.800 -0.820 0.000 1.093 25 D HN 0.208 nan 8.370 nan 0.000 0.497 26 Y N 0.072 120.244 120.300 -0.214 0.000 2.293 26 Y HA -0.059 4.483 4.550 -0.013 0.000 0.291 26 Y C 1.614 177.475 175.900 -0.066 0.000 1.137 26 Y CA 0.720 58.770 58.100 -0.082 0.000 1.202 26 Y CB -0.517 37.987 38.460 0.073 0.000 0.990 26 Y HN 0.162 nan 8.280 nan 0.000 0.537 27 E N 1.351 121.308 120.200 -0.405 0.000 2.077 27 E HA -0.108 4.234 4.350 -0.013 0.000 0.193 27 E C 1.636 178.151 176.600 -0.142 0.000 0.989 27 E CA 0.974 57.250 56.400 -0.207 0.000 0.800 27 E CB -0.267 29.240 29.700 -0.322 0.000 0.746 27 E HN 0.549 nan 8.360 nan 0.000 0.452 28 A N 1.320 124.011 122.820 -0.215 0.000 2.543 28 A HA 0.196 4.508 4.320 -0.013 0.000 0.258 28 A C 0.015 177.518 177.584 -0.134 0.000 1.391 28 A CA -0.006 51.927 52.037 -0.173 0.000 1.066 28 A CB -0.443 18.418 19.000 -0.232 0.000 0.972 28 A HN 0.084 nan 8.150 nan 0.000 0.560 29 L N -0.770 120.400 121.223 -0.088 0.000 2.362 29 L HA 0.650 4.983 4.340 -0.013 0.000 0.271 29 L C -0.501 176.336 176.870 -0.056 0.000 1.002 29 L CA 0.153 54.950 54.840 -0.071 0.000 0.818 29 L CB 2.373 44.401 42.059 -0.052 0.000 1.298 29 L HN 0.033 nan 8.230 nan 0.000 0.420 30 T N 3.562 118.075 114.554 -0.067 0.000 2.809 30 T HA 0.393 4.735 4.350 -0.013 0.000 0.296 30 T C -0.397 174.212 174.700 -0.152 0.000 1.015 30 T CA -0.478 61.588 62.100 -0.058 0.000 0.954 30 T CB 0.956 69.815 68.868 -0.016 0.000 0.950 30 T HN 0.404 nan 8.240 nan 0.000 0.450 31 V N 4.734 124.484 119.914 -0.273 0.000 2.555 31 V HA -0.071 4.042 4.120 -0.013 0.000 0.299 31 V C 0.847 176.475 176.094 -0.777 0.000 1.012 31 V CA 0.398 62.300 62.300 -0.662 0.000 1.180 31 V CB -0.545 30.526 31.823 -1.253 0.000 0.887 31 V HN 0.839 nan 8.190 nan 0.000 0.476 32 Q N 4.738 124.233 119.800 -0.508 0.000 2.553 32 Q HA 0.187 4.519 4.340 -0.013 0.000 0.221 32 Q C -0.323 175.525 176.000 -0.254 0.000 1.219 32 Q CA -0.210 55.428 55.803 -0.276 0.000 0.955 32 Q CB 0.316 28.970 28.738 -0.139 0.000 1.399 32 Q HN 0.775 nan 8.270 nan 0.000 0.551 33 W N 1.107 122.412 121.300 0.009 0.000 1.722 33 W HA 0.348 5.000 4.660 -0.013 0.000 0.351 33 W C 1.116 177.650 176.519 0.026 0.000 1.496 33 W CA -0.013 57.341 57.345 0.015 0.000 1.625 33 W CB 0.153 29.624 29.460 0.018 0.000 1.398 33 W HN 0.505 nan 8.180 nan 0.000 0.727 34 G N -1.103 107.901 108.800 0.339 0.000 3.058 34 G HA2 0.486 4.438 3.960 -0.013 0.000 0.282 34 G HA3 0.486 4.438 3.960 -0.013 0.000 0.282 34 G C -1.528 173.483 174.900 0.184 0.000 1.248 34 G CA -0.796 44.432 45.100 0.214 0.000 0.822 34 G HN 0.205 nan 8.290 nan 0.000 0.579 35 E N 0.677 120.953 120.200 0.127 0.000 2.113 35 E HA 0.213 4.556 4.350 -0.013 0.000 0.273 35 E C 0.605 177.246 176.600 0.069 0.000 0.924 35 E CA -0.539 55.899 56.400 0.064 0.000 0.764 35 E CB 2.138 31.837 29.700 -0.002 0.000 1.104 35 E HN 0.674 nan 8.360 nan 0.000 0.406 36 Q N 2.173 122.028 119.800 0.090 0.000 2.226 36 Q HA -0.179 4.154 4.340 -0.013 0.000 0.204 36 Q C 0.198 176.227 176.000 0.047 0.000 0.975 36 Q CA 1.241 57.117 55.803 0.121 0.000 0.866 36 Q CB 0.329 29.119 28.738 0.086 0.000 0.915 36 Q HN 0.353 nan 8.270 nan 0.000 0.440 37 D N 0.668 121.058 120.400 -0.018 0.000 2.350 37 D HA -0.119 4.514 4.640 -0.013 0.000 0.216 37 D C 0.811 177.033 176.300 -0.131 0.000 0.968 37 D CA 0.724 54.692 54.000 -0.053 0.000 0.894 37 D CB -0.041 40.730 40.800 -0.049 0.000 0.909 37 D HN 0.323 nan 8.370 nan 0.000 0.520 38 D N -0.809 119.425 120.400 -0.276 0.000 2.317 38 D HA -0.073 4.559 4.640 -0.013 0.000 0.211 38 D C -0.085 175.817 176.300 -0.663 0.000 0.966 38 D CA 0.578 54.248 54.000 -0.550 0.000 0.876 38 D CB 0.249 40.530 40.800 -0.866 0.000 0.927 38 D HN 0.299 nan 8.370 nan 0.000 0.519 39 Y N 0.511 120.821 120.300 0.017 0.000 2.391 39 Y HA 0.432 4.974 4.550 -0.013 0.000 0.341 39 Y C 0.160 176.064 175.900 0.008 0.000 0.965 39 Y CA -0.925 57.187 58.100 0.020 0.000 1.067 39 Y CB 1.594 40.073 38.460 0.032 0.000 1.199 39 Y HN -0.342 nan 8.280 nan 0.000 0.450 40 E N 2.104 122.389 120.200 0.141 0.000 2.199 40 E HA 0.468 4.811 4.350 -0.013 0.000 0.265 40 E C -1.092 175.539 176.600 0.051 0.000 0.882 40 E CA -0.922 55.517 56.400 0.065 0.000 0.759 40 E CB 2.428 32.146 29.700 0.030 0.000 1.148 40 E HN 0.381 nan 8.360 nan 0.000 0.412 41 V N 3.700 123.608 119.914 -0.010 0.000 2.673 41 V HA -0.049 4.063 4.120 -0.013 0.000 0.303 41 V C 0.899 176.993 176.094 0.001 0.000 1.046 41 V CA 0.418 62.685 62.300 -0.056 0.000 1.126 41 V CB 1.065 32.705 31.823 -0.305 0.000 0.934 41 V HN 0.630 nan 8.190 nan 0.000 0.487 42 V N 3.744 123.702 119.914 0.073 0.000 2.996 42 V HA 0.353 4.465 4.120 -0.013 0.000 0.235 42 V C 0.544 176.711 176.094 0.123 0.000 1.205 42 V CA 0.518 62.865 62.300 0.079 0.000 1.225 42 V CB 0.299 32.166 31.823 0.073 0.000 0.995 42 V HN 0.913 nan 8.190 nan 0.000 0.484 43 R N 1.154 121.783 120.500 0.214 0.000 2.664 43 R HA 0.265 4.597 4.340 -0.013 0.000 0.260 43 R C -1.546 174.964 176.300 0.351 0.000 1.062 43 R CA -0.579 55.673 56.100 0.254 0.000 0.902 43 R CB 1.797 32.186 30.300 0.149 0.000 1.258 43 R HN 0.211 nan 8.270 nan 0.000 0.465 44 K N 1.886 122.459 120.400 0.289 0.000 2.350 44 K HA 0.228 4.540 4.320 -0.013 0.000 0.279 44 K C 0.504 177.086 176.600 -0.031 0.000 1.027 44 K CA 0.151 56.422 56.287 -0.027 0.000 0.969 44 K CB 0.766 33.198 32.500 -0.114 0.000 0.954 44 K HN 0.445 nan 8.250 nan 0.000 0.474 45 V N 0.005 119.862 119.914 -0.095 0.000 3.337 45 V HA 0.515 4.627 4.120 -0.013 0.000 0.307 45 V C 0.226 176.295 176.094 -0.041 0.000 1.505 45 V CA 0.298 62.586 62.300 -0.020 0.000 1.072 45 V CB 0.015 31.866 31.823 0.047 0.000 0.929 45 V HN 0.896 nan 8.190 nan 0.000 0.455 46 G N 0.737 109.469 108.800 -0.114 0.000 2.324 46 G HA2 0.570 4.523 3.960 -0.013 0.000 0.293 46 G HA3 0.570 4.523 3.960 -0.013 0.000 0.293 46 G C -1.650 173.173 174.900 -0.129 0.000 1.297 46 G CA -0.246 44.813 45.100 -0.068 0.000 0.853 46 G HN 0.810 nan 8.290 nan 0.000 0.535 47 R N -0.524 119.930 120.500 -0.077 0.000 2.716 47 R HA 0.872 5.205 4.340 -0.013 0.000 0.271 47 R C -0.250 176.013 176.300 -0.061 0.000 1.028 47 R CA -0.156 55.894 56.100 -0.083 0.000 0.883 47 R CB 0.932 31.178 30.300 -0.090 0.000 1.250 47 R HN 1.946 nan 8.270 nan 0.000 0.465 48 G N 0.312 109.089 108.800 -0.038 0.000 3.042 48 G HA2 0.390 4.342 3.960 -0.013 0.000 0.278 48 G HA3 0.390 4.342 3.960 -0.013 0.000 0.278 48 G C -0.294 174.568 174.900 -0.062 0.000 1.371 48 G CA -0.679 44.402 45.100 -0.031 0.000 1.009 48 G HN 0.363 nan 8.290 nan 0.000 0.523 49 K N -1.036 119.322 120.400 -0.071 0.000 2.283 49 K HA 0.021 4.333 4.320 -0.013 0.000 0.202 49 K C 0.082 176.383 176.600 -0.498 0.000 1.048 49 K CA 1.057 57.190 56.287 -0.257 0.000 0.948 49 K CB -0.081 32.289 32.500 -0.216 0.000 0.742 49 K HN 0.526 nan 8.250 nan 0.000 0.458 50 Y N -0.070 120.235 120.300 0.009 0.000 2.666 50 Y HA 0.139 4.681 4.550 -0.013 0.000 0.264 50 Y C -0.030 175.896 175.900 0.044 0.000 1.054 50 Y CA -0.633 57.483 58.100 0.026 0.000 1.121 50 Y CB 0.705 39.181 38.460 0.027 0.000 1.190 50 Y HN -0.064 nan 8.280 nan 0.000 0.587 51 S N -1.707 114.066 115.700 0.123 0.000 2.645 51 S HA 0.465 4.928 4.470 -0.013 0.000 0.268 51 S C -1.464 173.175 174.600 0.064 0.000 1.110 51 S CA -1.228 57.045 58.200 0.122 0.000 0.823 51 S CB 2.111 65.403 63.200 0.153 0.000 1.091 51 S HN 0.149 nan 8.310 nan 0.000 0.466 52 E N 0.073 120.323 120.200 0.083 0.000 2.227 52 E HA 0.702 5.044 4.350 -0.013 0.000 0.268 52 E C -1.372 175.162 176.600 -0.111 0.000 0.907 52 E CA -1.074 55.287 56.400 -0.064 0.000 0.786 52 E CB 2.280 31.970 29.700 -0.016 0.000 1.191 52 E HN 0.498 nan 8.360 nan 0.000 0.411 53 V N 3.306 123.010 119.914 -0.350 0.000 2.540 53 V HA 0.504 4.617 4.120 -0.013 0.000 0.302 53 V C -0.934 174.901 176.094 -0.431 0.000 1.035 53 V CA -0.688 61.503 62.300 -0.182 0.000 0.873 53 V CB 0.801 32.604 31.823 -0.033 0.000 0.992 53 V HN 0.522 nan 8.190 nan 0.000 0.428 54 F N 1.125 121.143 119.950 0.115 0.000 2.593 54 F HA 0.547 5.066 4.527 -0.013 0.000 0.320 54 F C 0.252 176.135 175.800 0.138 0.000 1.060 54 F CA -0.786 57.281 58.000 0.112 0.000 0.940 54 F CB 1.718 40.777 39.000 0.098 0.000 1.268 54 F HN 0.451 nan 8.300 nan 0.000 0.475 55 E N 0.652 121.052 120.200 0.333 0.000 2.266 55 E HA 0.642 4.984 4.350 -0.013 0.000 0.277 55 E C -0.473 176.262 176.600 0.225 0.000 1.018 55 E CA -0.345 56.224 56.400 0.282 0.000 0.840 55 E CB 1.455 31.300 29.700 0.242 0.000 1.082 55 E HN 0.849 nan 8.360 nan 0.000 0.395 56 G N 2.813 111.717 108.800 0.174 0.000 2.788 56 G HA2 0.548 4.501 3.960 -0.013 0.000 0.293 56 G HA3 0.548 4.501 3.960 -0.013 0.000 0.293 56 G C -1.050 173.903 174.900 0.088 0.000 1.392 56 G CA -0.551 44.627 45.100 0.129 0.000 0.810 56 G HN 0.526 nan 8.290 nan 0.000 0.508 57 I N -1.847 118.783 120.570 0.099 0.000 2.969 57 I HA 0.584 4.746 4.170 -0.013 0.000 0.307 57 I C -1.350 174.855 176.117 0.146 0.000 1.149 57 I CA -1.352 59.999 61.300 0.085 0.000 1.008 57 I CB 1.810 39.830 38.000 0.033 0.000 1.232 57 I HN 0.630 nan 8.210 nan 0.000 0.435 58 N N 2.775 121.554 118.700 0.132 0.000 2.457 58 N HA 0.362 5.095 4.740 -0.013 0.000 0.250 58 N C 1.149 176.666 175.510 0.011 0.000 0.982 58 N CA -0.606 52.509 53.050 0.109 0.000 0.941 58 N CB 1.669 40.246 38.487 0.150 0.000 1.120 58 N HN 0.601 nan 8.380 nan 0.000 0.505 59 V N 1.556 121.447 119.914 -0.039 0.000 2.688 59 V HA -0.178 3.935 4.120 -0.013 0.000 0.256 59 V C 1.318 177.386 176.094 -0.043 0.000 1.084 59 V CA 1.462 63.738 62.300 -0.040 0.000 1.103 59 V CB -0.735 31.054 31.823 -0.056 0.000 0.688 59 V HN 0.620 nan 8.190 nan 0.000 0.480 60 N N 2.690 121.353 118.700 -0.061 0.000 2.109 60 N HA -0.092 4.640 4.740 -0.013 0.000 0.188 60 N C 1.412 176.912 175.510 -0.017 0.000 1.034 60 N CA 1.948 54.971 53.050 -0.045 0.000 0.846 60 N CB -0.493 37.957 38.487 -0.061 0.000 1.010 60 N HN 0.879 nan 8.380 nan 0.000 0.425 61 N N -0.633 118.066 118.700 -0.002 0.000 2.187 61 N HA 0.113 4.846 4.740 -0.013 0.000 0.212 61 N C -0.774 174.745 175.510 0.014 0.000 1.152 61 N CA -0.187 52.869 53.050 0.011 0.000 0.872 61 N CB -0.231 38.270 38.487 0.023 0.000 1.025 61 N HN -0.027 nan 8.380 nan 0.000 0.514 62 N N 0.274 118.981 118.700 0.011 0.000 2.708 62 N HA -0.190 4.543 4.740 -0.013 0.000 0.249 62 N C -1.155 174.363 175.510 0.013 0.000 1.097 62 N CA 0.919 53.975 53.050 0.010 0.000 0.710 62 N CB -1.085 37.403 38.487 0.002 0.000 1.032 62 N HN 0.677 nan 8.380 nan 0.000 0.551 63 E N 0.512 120.731 120.200 0.031 0.000 2.214 63 E HA 0.311 4.653 4.350 -0.013 0.000 0.274 63 E C 0.170 176.789 176.600 0.030 0.000 0.977 63 E CA -0.644 55.775 56.400 0.032 0.000 0.827 63 E CB 1.604 31.339 29.700 0.058 0.000 1.130 63 E HN 0.053 nan 8.360 nan 0.000 0.394 64 K N 0.757 121.140 120.400 -0.028 0.000 2.180 64 K HA 0.318 4.630 4.320 -0.013 0.000 0.251 64 K C -0.123 176.526 176.600 0.081 0.000 1.014 64 K CA -0.216 56.016 56.287 -0.091 0.000 0.913 64 K CB 0.446 32.653 32.500 -0.489 0.000 1.008 64 K HN 0.674 nan 8.250 nan 0.000 0.490 65 C N -1.153 118.236 119.300 0.149 0.000 3.275 65 C HA 0.544 4.996 4.460 -0.013 0.000 0.340 65 C C -1.421 173.754 174.990 0.307 0.000 1.366 65 C CA -1.248 57.913 59.018 0.239 0.000 1.227 65 C CB 0.348 28.164 27.740 0.127 0.000 1.512 65 C HN 0.554 nan 8.230 nan 0.000 0.461 66 I N 1.909 122.651 120.570 0.287 0.000 2.404 66 I HA 0.496 4.658 4.170 -0.013 0.000 0.293 66 I C -0.263 176.014 176.117 0.266 0.000 0.992 66 I CA -0.813 60.666 61.300 0.298 0.000 1.149 66 I CB 1.489 39.651 38.000 0.270 0.000 1.315 66 I HN 0.645 nan 8.210 nan 0.000 0.446 67 I N 6.139 126.872 120.570 0.272 0.000 2.354 67 I HA 0.285 4.447 4.170 -0.013 0.000 0.286 67 I C 0.205 176.526 176.117 0.340 0.000 1.007 67 I CA -0.641 60.804 61.300 0.242 0.000 1.167 67 I CB 1.285 39.409 38.000 0.207 0.000 1.320 67 I HN 0.420 nan 8.210 nan 0.000 0.458 68 K N 8.023 128.605 120.400 0.304 0.000 2.292 68 K HA 0.513 4.825 4.320 -0.013 0.000 0.270 68 K C -0.796 175.959 176.600 0.258 0.000 1.062 68 K CA -0.491 55.985 56.287 0.315 0.000 0.916 68 K CB 0.802 33.542 32.500 0.401 0.000 1.166 68 K HN 0.580 nan 8.250 nan 0.000 0.458 69 I N 6.020 126.770 120.570 0.300 0.000 2.301 69 I HA 0.086 4.248 4.170 -0.013 0.000 0.292 69 I C -0.406 175.831 176.117 0.200 0.000 1.046 69 I CA -0.897 60.547 61.300 0.241 0.000 1.282 69 I CB 0.636 38.813 38.000 0.295 0.000 1.409 69 I HN 0.378 nan 8.210 nan 0.000 0.484 70 L N 7.736 129.054 121.223 0.159 0.000 2.395 70 L HA 0.327 4.659 4.340 -0.013 0.000 0.269 70 L C 0.596 177.541 176.870 0.126 0.000 1.133 70 L CA -0.143 54.785 54.840 0.146 0.000 0.812 70 L CB 0.220 42.356 42.059 0.129 0.000 1.125 70 L HN 0.408 nan 8.230 nan 0.000 0.452 71 K N 3.315 123.803 120.400 0.146 0.000 2.102 71 K HA 0.289 4.602 4.320 -0.013 0.000 0.244 71 K C -1.472 175.196 176.600 0.114 0.000 1.021 71 K CA -1.771 54.596 56.287 0.133 0.000 0.913 71 K CB 0.208 32.811 32.500 0.171 0.000 1.062 71 K HN 0.203 nan 8.250 nan 0.000 0.485 72 P HA -0.121 nan 4.420 nan 0.000 0.220 72 P C 0.163 177.502 177.300 0.065 0.000 1.144 72 P CA 0.626 63.767 63.100 0.069 0.000 0.800 72 P CB 0.163 31.901 31.700 0.063 0.000 0.772 73 V N 0.825 120.795 119.914 0.092 0.000 3.191 73 V HA -0.267 3.845 4.120 -0.013 0.000 0.246 73 V C 1.078 177.135 176.094 -0.061 0.000 0.951 73 V CA 1.149 63.438 62.300 -0.018 0.000 1.115 73 V CB -2.300 29.414 31.823 -0.182 0.000 0.774 73 V HN 0.353 nan 8.190 nan 0.000 0.470 74 K N 2.621 123.008 120.400 -0.021 0.000 2.061 74 K HA -0.326 3.986 4.320 -0.013 0.000 0.519 74 K C 1.166 177.780 176.600 0.023 0.000 1.621 74 K CA 2.037 58.324 56.287 -0.001 0.000 1.039 74 K CB -0.232 32.256 32.500 -0.020 0.000 1.584 74 K HN 0.595 nan 8.250 nan 0.000 0.770 75 K N 0.740 121.163 120.400 0.038 0.000 2.159 75 K HA 0.041 4.354 4.320 -0.013 0.000 0.210 75 K C 1.725 178.367 176.600 0.070 0.000 1.026 75 K CA 0.968 57.292 56.287 0.061 0.000 0.959 75 K CB -0.216 32.322 32.500 0.064 0.000 0.890 75 K HN 0.525 nan 8.250 nan 0.000 0.459 76 K N 0.760 121.213 120.400 0.087 0.000 2.362 76 K HA -0.106 4.206 4.320 -0.013 0.000 0.200 76 K C 1.880 178.532 176.600 0.087 0.000 1.046 76 K CA 1.122 57.498 56.287 0.149 0.000 0.952 76 K CB 0.074 32.716 32.500 0.237 0.000 0.753 76 K HN 0.051 nan 8.250 nan 0.000 0.466 77 K N 1.242 121.650 120.400 0.013 0.000 2.103 77 K HA -0.002 4.310 4.320 -0.013 0.000 0.204 77 K C 1.951 178.520 176.600 -0.052 0.000 1.052 77 K CA 0.767 57.020 56.287 -0.058 0.000 0.945 77 K CB -0.031 32.403 32.500 -0.110 0.000 0.722 77 K HN 0.166 nan 8.250 nan 0.000 0.443 78 I N 1.089 121.654 120.570 -0.009 0.000 2.252 78 I HA -0.262 3.900 4.170 -0.013 0.000 0.245 78 I C 2.076 178.193 176.117 0.001 0.000 1.102 78 I CA 1.282 62.588 61.300 0.010 0.000 1.385 78 I CB -0.052 37.974 38.000 0.044 0.000 1.064 78 I HN 0.061 nan 8.210 nan 0.000 0.414 79 K N 0.124 120.541 120.400 0.028 0.000 2.211 79 K HA -0.146 4.167 4.320 -0.013 0.000 0.203 79 K C 2.277 178.905 176.600 0.047 0.000 1.050 79 K CA 0.784 57.102 56.287 0.050 0.000 0.945 79 K CB -0.103 32.475 32.500 0.131 0.000 0.732 79 K HN 0.229 nan 8.250 nan 0.000 0.451 80 R N 1.535 121.983 120.500 -0.087 0.000 2.057 80 R HA -0.151 4.181 4.340 -0.013 0.000 0.229 80 R C 2.165 178.377 176.300 -0.146 0.000 1.136 80 R CA 1.623 57.501 56.100 -0.369 0.000 0.952 80 R CB -0.044 29.811 30.300 -0.743 0.000 0.848 80 R HN 0.228 nan 8.270 nan 0.000 0.430 81 E N 0.408 120.557 120.200 -0.086 0.000 2.077 81 E HA -0.197 4.146 4.350 -0.013 0.000 0.193 81 E C 2.073 178.678 176.600 0.010 0.000 0.989 81 E CA 1.413 57.812 56.400 -0.002 0.000 0.800 81 E CB -0.130 29.599 29.700 0.049 0.000 0.746 81 E HN 0.388 nan 8.360 nan 0.000 0.452 82 I N 0.653 121.215 120.570 -0.014 0.000 2.179 82 I HA -0.260 3.902 4.170 -0.013 0.000 0.242 82 I C 2.595 178.686 176.117 -0.043 0.000 1.088 82 I CA 1.227 62.499 61.300 -0.047 0.000 1.357 82 I CB -0.220 37.719 38.000 -0.100 0.000 1.051 82 I HN 0.080 nan 8.210 nan 0.000 0.409 83 K N 1.613 122.012 120.400 -0.002 0.000 2.026 83 K HA -0.141 4.172 4.320 -0.013 0.000 0.208 83 K C 1.842 178.464 176.600 0.036 0.000 1.048 83 K CA 1.747 58.062 56.287 0.046 0.000 0.929 83 K CB -0.436 32.167 32.500 0.171 0.000 0.713 83 K HN 0.249 nan 8.250 nan 0.000 0.439 84 I N 0.331 120.898 120.570 -0.006 0.000 2.226 84 I HA -0.269 3.893 4.170 -0.013 0.000 0.245 84 I C 2.090 178.085 176.117 -0.204 0.000 1.100 84 I CA 1.039 62.249 61.300 -0.150 0.000 1.374 84 I CB -0.190 37.682 38.000 -0.214 0.000 1.057 84 I HN 0.133 nan 8.210 nan 0.000 0.413 85 L N -0.020 121.105 121.223 -0.164 0.000 2.083 85 L HA -0.250 4.082 4.340 -0.013 0.000 0.209 85 L C 2.594 179.383 176.870 -0.135 0.000 1.083 85 L CA 1.471 56.192 54.840 -0.200 0.000 0.752 85 L CB -0.540 41.486 42.059 -0.055 0.000 0.899 85 L HN 0.352 nan 8.230 nan 0.000 0.433 86 Q N -0.569 119.183 119.800 -0.081 0.000 2.172 86 Q HA -0.132 4.201 4.340 -0.013 0.000 0.200 86 Q C 1.860 177.858 176.000 -0.002 0.000 0.964 86 Q CA 1.016 56.793 55.803 -0.044 0.000 0.855 86 Q CB -0.085 28.630 28.738 -0.038 0.000 0.918 86 Q HN 0.473 nan 8.270 nan 0.000 0.444 87 N N 0.574 119.278 118.700 0.006 0.000 2.244 87 N HA -0.060 4.672 4.740 -0.013 0.000 0.183 87 N C 1.368 176.931 175.510 0.089 0.000 1.016 87 N CA 0.960 54.072 53.050 0.103 0.000 0.866 87 N CB 0.109 38.654 38.487 0.096 0.000 0.980 87 N HN 0.226 nan 8.380 nan 0.000 0.430 88 L N -0.524 120.682 121.223 -0.029 0.000 2.585 88 L HA 0.231 4.564 4.340 -0.013 0.000 0.226 88 L C 0.524 177.399 176.870 0.009 0.000 1.113 88 L CA -0.430 54.426 54.840 0.027 0.000 0.876 88 L CB 0.175 42.090 42.059 -0.240 0.000 1.072 88 L HN 0.024 nan 8.230 nan 0.000 0.468 89 C N 1.743 121.023 119.300 -0.033 0.000 2.465 89 C HA 0.229 4.681 4.460 -0.013 0.000 0.402 89 C C 1.931 176.899 174.990 -0.038 0.000 1.448 89 C CA 1.147 60.141 59.018 -0.040 0.000 1.589 89 C CB -0.969 26.756 27.740 -0.025 0.000 2.535 89 C HN 0.908 nan 8.230 nan 0.000 0.600 90 G N 4.225 112.981 108.800 -0.072 0.000 2.241 90 G HA2 -0.125 3.828 3.960 -0.013 0.000 0.244 90 G HA3 -0.125 3.828 3.960 -0.013 0.000 0.244 90 G C 0.566 175.331 174.900 -0.226 0.000 0.998 90 G CA 0.308 45.345 45.100 -0.105 0.000 0.621 90 G HN 1.560 nan 8.290 nan 0.000 0.519 91 G N 0.782 109.379 108.800 -0.339 0.000 2.614 91 G HA2 0.478 4.431 3.960 -0.013 0.000 0.239 91 G HA3 0.478 4.431 3.960 -0.013 0.000 0.239 91 G C -1.881 172.728 174.900 -0.485 0.000 1.240 91 G CA -0.229 44.392 45.100 -0.799 0.000 0.842 91 G HN 0.265 nan 8.290 nan 0.000 0.584 92 P HA 0.053 nan 4.420 nan 0.000 0.262 92 P C -0.007 177.188 177.300 -0.173 0.000 1.199 92 P CA -0.005 62.931 63.100 -0.273 0.000 0.763 92 P CB 0.325 31.868 31.700 -0.261 0.000 0.790 93 N N 0.898 119.530 118.700 -0.114 0.000 2.714 93 N HA -0.154 4.579 4.740 -0.013 0.000 0.250 93 N C -0.440 175.064 175.510 -0.008 0.000 1.117 93 N CA 0.925 53.939 53.050 -0.060 0.000 0.719 93 N CB -1.155 37.288 38.487 -0.073 0.000 1.081 93 N HN 0.382 nan 8.380 nan 0.000 0.557 94 I N 0.718 121.278 120.570 -0.018 0.000 2.359 94 I HA 0.215 4.377 4.170 -0.013 0.000 0.294 94 I C 1.170 177.309 176.117 0.038 0.000 0.987 94 I CA -0.791 60.536 61.300 0.045 0.000 1.225 94 I CB 1.490 39.446 38.000 -0.073 0.000 1.366 94 I HN -0.188 nan 8.210 nan 0.000 0.466 95 V N 7.492 127.476 119.914 0.117 0.000 2.694 95 V HA -0.055 4.057 4.120 -0.013 0.000 0.306 95 V C 0.682 176.848 176.094 0.119 0.000 1.054 95 V CA 0.151 62.502 62.300 0.085 0.000 1.161 95 V CB 0.516 32.351 31.823 0.019 0.000 0.916 95 V HN 0.777 nan 8.190 nan 0.000 0.490 96 K N 5.899 126.385 120.400 0.144 0.000 2.276 96 K HA 0.327 4.640 4.320 -0.013 0.000 0.285 96 K C -0.678 176.052 176.600 0.217 0.000 1.062 96 K CA -0.760 55.607 56.287 0.133 0.000 0.918 96 K CB 0.907 33.451 32.500 0.074 0.000 1.055 96 K HN 0.636 nan 8.250 nan 0.000 0.477 97 L N 6.824 128.110 121.223 0.105 0.000 2.325 97 L HA 0.143 4.475 4.340 -0.013 0.000 0.284 97 L C 0.303 177.103 176.870 -0.117 0.000 1.089 97 L CA 0.354 55.130 54.840 -0.107 0.000 0.836 97 L CB 0.499 42.466 42.059 -0.154 0.000 1.184 97 L HN 0.828 nan 8.230 nan 0.000 0.444 98 L N 3.050 124.180 121.223 -0.155 0.000 2.202 98 L HA 0.277 4.610 4.340 -0.013 0.000 0.205 98 L C 0.447 177.257 176.870 -0.100 0.000 1.083 98 L CA 0.426 55.211 54.840 -0.091 0.000 0.790 98 L CB -0.075 41.943 42.059 -0.068 0.000 0.942 98 L HN 0.653 nan 8.230 nan 0.000 0.452 99 D N -1.301 118.978 120.400 -0.201 0.000 2.653 99 D HA 0.425 5.058 4.640 -0.013 0.000 0.258 99 D C -1.495 174.707 176.300 -0.164 0.000 1.252 99 D CA -0.437 53.493 54.000 -0.118 0.000 0.777 99 D CB 2.717 43.513 40.800 -0.007 0.000 1.339 99 D HN -0.180 nan 8.370 nan 0.000 0.422 100 I N 2.123 122.666 120.570 -0.046 0.000 2.468 100 I HA 0.322 4.484 4.170 -0.013 0.000 0.284 100 I C 0.222 176.478 176.117 0.233 0.000 1.038 100 I CA -0.821 60.474 61.300 -0.009 0.000 1.083 100 I CB 1.626 39.533 38.000 -0.155 0.000 1.223 100 I HN 0.158 nan 8.210 nan 0.000 0.443 101 V N 3.790 123.863 119.914 0.265 0.000 3.181 101 V HA 0.869 4.982 4.120 -0.013 0.000 0.314 101 V C -0.741 175.518 176.094 0.276 0.000 1.173 101 V CA -0.860 61.633 62.300 0.322 0.000 1.052 101 V CB 2.276 34.255 31.823 0.262 0.000 1.123 101 V HN 0.938 nan 8.190 nan 0.000 0.454 102 R N -0.316 120.243 120.500 0.099 0.000 2.764 102 R HA 0.430 4.762 4.340 -0.013 0.000 0.250 102 R C -1.597 174.660 176.300 -0.072 0.000 1.122 102 R CA -0.562 55.511 56.100 -0.045 0.000 1.022 102 R CB 0.745 30.871 30.300 -0.289 0.000 1.266 102 R HN 0.775 nan 8.270 nan 0.000 0.454 103 D N 1.329 121.730 120.400 0.002 0.000 2.400 103 D HA -0.065 4.568 4.640 -0.013 0.000 0.238 103 D C -0.240 176.100 176.300 0.066 0.000 1.157 103 D CA 0.204 54.254 54.000 0.083 0.000 0.889 103 D CB 1.035 41.983 40.800 0.246 0.000 1.199 103 D HN 0.513 nan 8.370 nan 0.000 0.436 104 Q N 1.745 121.571 119.800 0.043 0.000 2.828 104 Q HA -0.056 4.276 4.340 -0.013 0.000 0.234 104 Q C -0.120 175.952 176.000 0.120 0.000 1.348 104 Q CA 0.561 56.365 55.803 0.001 0.000 0.878 104 Q CB -0.386 28.337 28.738 -0.024 0.000 1.721 104 Q HN 0.655 nan 8.270 nan 0.000 0.550 105 H N -2.770 116.236 119.070 -0.108 0.000 1.822 105 H HA 0.020 4.569 4.556 -0.013 0.000 0.118 105 H C -0.833 174.461 175.328 -0.057 0.000 0.968 105 H CA -0.212 55.794 56.048 -0.070 0.000 0.433 105 H CB -0.148 29.588 29.762 -0.044 0.000 0.336 105 H HN 0.133 nan 8.280 nan 0.000 0.230 106 S N 3.136 118.557 115.700 -0.466 0.000 2.423 106 S HA 0.218 4.681 4.470 -0.013 0.000 0.317 106 S C 1.144 175.621 174.600 -0.206 0.000 1.065 106 S CA -0.514 57.452 58.200 -0.389 0.000 1.111 106 S CB 1.510 64.487 63.200 -0.373 0.000 0.968 106 S HN 0.294 nan 8.310 nan 0.000 0.474 107 K N 2.685 123.017 120.400 -0.113 0.000 2.360 107 K HA -0.010 4.302 4.320 -0.013 0.000 0.201 107 K C 0.959 177.665 176.600 0.176 0.000 1.046 107 K CA 1.496 57.769 56.287 -0.024 0.000 0.945 107 K CB -0.134 32.394 32.500 0.046 0.000 0.750 107 K HN 0.576 nan 8.250 nan 0.000 0.464 108 T N -0.995 113.636 114.554 0.129 0.000 3.254 108 T HA 0.174 4.517 4.350 -0.013 0.000 0.267 108 T C -2.382 172.433 174.700 0.192 0.000 0.946 108 T CA -0.245 62.001 62.100 0.243 0.000 0.991 108 T CB 0.102 69.063 68.868 0.154 0.000 1.205 108 T HN -0.036 nan 8.240 nan 0.000 0.494 109 P HA 0.122 nan 4.420 nan 0.000 0.122 109 P C -0.911 176.452 177.300 0.106 0.000 1.018 109 P CA 1.111 64.262 63.100 0.086 0.000 0.931 109 P CB -0.588 31.125 31.700 0.021 0.000 1.558 110 S N 0.212 115.990 115.700 0.131 0.000 2.284 110 S HA 0.156 4.618 4.470 -0.013 0.000 0.220 110 S C -0.771 173.862 174.600 0.056 0.000 0.692 110 S CA -0.638 57.629 58.200 0.111 0.000 0.895 110 S CB -0.227 63.037 63.200 0.105 0.000 1.346 110 S HN 0.029 nan 8.310 nan 0.000 0.391 111 L N 3.767 124.994 121.223 0.007 0.000 2.309 111 L HA 0.641 4.973 4.340 -0.013 0.000 0.282 111 L C -0.428 176.239 176.870 -0.339 0.000 1.036 111 L CA -0.891 53.822 54.840 -0.211 0.000 0.806 111 L CB 1.046 42.967 42.059 -0.230 0.000 1.220 111 L HN 0.431 nan 8.230 nan 0.000 0.429 112 I N 3.262 123.519 120.570 -0.521 0.000 2.354 112 I HA 0.367 4.529 4.170 -0.013 0.000 0.286 112 I C -0.367 175.443 176.117 -0.511 0.000 1.007 112 I CA -0.144 60.872 61.300 -0.473 0.000 1.167 112 I CB 0.810 38.400 38.000 -0.683 0.000 1.320 112 I HN 0.334 nan 8.210 nan 0.000 0.458 113 F N 3.500 123.421 119.950 -0.048 0.000 2.523 113 F HA 0.366 4.886 4.527 -0.013 0.000 0.329 113 F C 0.971 176.783 175.800 0.019 0.000 1.061 113 F CA -0.976 57.019 58.000 -0.008 0.000 0.967 113 F CB 0.935 39.948 39.000 0.022 0.000 1.218 113 F HN 0.472 nan 8.300 nan 0.000 0.480 114 E N 0.357 120.700 120.200 0.238 0.000 2.459 114 E HA -0.104 4.239 4.350 -0.013 0.000 0.264 114 E C -1.157 175.565 176.600 0.203 0.000 1.055 114 E CA -0.368 56.138 56.400 0.175 0.000 0.957 114 E CB 0.356 30.133 29.700 0.128 0.000 0.952 114 E HN 0.580 nan 8.360 nan 0.000 0.448 115 Y N 2.142 122.495 120.300 0.089 0.000 2.425 115 Y HA 0.305 4.847 4.550 -0.013 0.000 0.331 115 Y C -0.841 175.095 175.900 0.061 0.000 1.157 115 Y CA -0.340 57.808 58.100 0.080 0.000 1.372 115 Y CB 0.741 39.245 38.460 0.072 0.000 1.253 115 Y HN 0.313 nan 8.280 nan 0.000 0.536 116 V N 5.883 125.297 119.914 -0.833 0.000 2.686 116 V HA 0.191 4.303 4.120 -0.013 0.000 0.306 116 V C -0.918 174.660 176.094 -0.861 0.000 1.065 116 V CA -1.397 60.513 62.300 -0.650 0.000 0.894 116 V CB 1.953 33.595 31.823 -0.303 0.000 1.004 116 V HN 0.724 nan 8.190 nan 0.000 0.424 117 N N 4.301 122.663 118.700 -0.562 0.000 2.416 117 N HA 0.098 4.830 4.740 -0.013 0.000 0.265 117 N C 0.305 175.716 175.510 -0.164 0.000 1.195 117 N CA -0.107 52.772 53.050 -0.284 0.000 0.943 117 N CB 0.241 38.687 38.487 -0.070 0.000 1.115 117 N HN 0.772 nan 8.380 nan 0.000 0.481 118 N N 1.521 120.150 118.700 -0.117 0.000 2.400 118 N HA -0.037 4.695 4.740 -0.013 0.000 0.278 118 N C -0.960 174.526 175.510 -0.039 0.000 1.247 118 N CA 0.044 53.046 53.050 -0.079 0.000 0.970 118 N CB -0.025 38.441 38.487 -0.035 0.000 1.312 118 N HN 0.202 nan 8.380 nan 0.000 0.488 119 T N 1.189 115.714 114.554 -0.047 0.000 2.756 119 T HA 0.031 4.373 4.350 -0.013 0.000 0.290 119 T C -0.153 174.538 174.700 -0.014 0.000 0.985 119 T CA -0.636 61.453 62.100 -0.019 0.000 0.955 119 T CB 1.089 69.953 68.868 -0.007 0.000 0.930 119 T HN 0.370 nan 8.240 nan 0.000 0.451 120 D N 2.977 123.356 120.400 -0.035 0.000 2.426 120 D HA -0.042 4.590 4.640 -0.013 0.000 0.261 120 D C 1.170 177.381 176.300 -0.149 0.000 1.245 120 D CA -0.737 53.201 54.000 -0.103 0.000 0.917 120 D CB 0.148 40.858 40.800 -0.150 0.000 1.123 120 D HN 0.530 nan 8.370 nan 0.000 0.508 121 F N 3.587 123.440 119.950 -0.162 0.000 2.202 121 F HA -0.109 4.410 4.527 -0.013 0.000 0.301 121 F C 1.772 177.389 175.800 -0.306 0.000 1.082 121 F CA 0.843 58.655 58.000 -0.314 0.000 1.313 121 F CB -0.560 38.034 39.000 -0.675 0.000 1.024 121 F HN 0.228 nan 8.300 nan 0.000 0.495 122 K N 0.825 120.581 120.400 -1.074 0.000 2.211 122 K HA -0.080 4.232 4.320 -0.013 0.000 0.204 122 K C 2.020 178.467 176.600 -0.254 0.000 1.047 122 K CA 1.404 57.304 56.287 -0.645 0.000 0.935 122 K CB -0.333 31.766 32.500 -0.668 0.000 0.728 122 K HN 0.322 nan 8.250 nan 0.000 0.452 123 V N 0.771 120.566 119.914 -0.199 0.000 2.500 123 V HA -0.143 3.969 4.120 -0.013 0.000 0.243 123 V C 1.960 178.055 176.094 0.001 0.000 1.039 123 V CA 0.911 63.165 62.300 -0.078 0.000 1.053 123 V CB -0.161 31.622 31.823 -0.068 0.000 0.695 123 V HN 0.201 nan 8.190 nan 0.000 0.463 124 L N -0.801 120.447 121.223 0.042 0.000 2.023 124 L HA -0.063 4.270 4.340 -0.013 0.000 0.205 124 L C 2.402 179.362 176.870 0.149 0.000 1.073 124 L CA 1.995 56.882 54.840 0.079 0.000 0.745 124 L CB -0.813 41.291 42.059 0.076 0.000 0.900 124 L HN 0.279 nan 8.230 nan 0.000 0.435 125 Y N 0.416 120.699 120.300 -0.030 0.000 2.132 125 Y HA -0.215 4.328 4.550 -0.012 0.000 0.280 125 Y C -0.320 175.581 175.900 0.001 0.000 1.193 125 Y CA 1.847 59.947 58.100 -0.001 0.000 1.157 125 Y CB -2.484 36.018 38.460 0.070 0.000 0.966 125 Y HN 0.326 nan 8.280 nan 0.000 0.511 126 P HA -0.073 nan 4.420 nan 0.000 0.230 126 P C 1.308 178.658 177.300 0.084 0.000 1.158 126 P CA 2.024 65.185 63.100 0.100 0.000 0.769 126 P CB -0.160 31.581 31.700 0.068 0.000 0.807 127 T N -4.687 109.908 114.554 0.067 0.000 3.060 127 T HA 0.168 4.510 4.350 -0.013 0.000 0.249 127 T C 0.638 175.380 174.700 0.070 0.000 1.079 127 T CA -0.103 62.038 62.100 0.069 0.000 1.013 127 T CB -0.697 68.210 68.868 0.066 0.000 0.975 127 T HN -0.087 nan 8.240 nan 0.000 0.518 128 L N 3.401 124.638 121.223 0.024 0.000 2.456 128 L HA 0.338 4.670 4.340 -0.013 0.000 0.272 128 L C 1.158 178.077 176.870 0.082 0.000 1.189 128 L CA -0.397 54.455 54.840 0.019 0.000 0.846 128 L CB 0.501 42.515 42.059 -0.076 0.000 1.111 128 L HN 0.354 nan 8.230 nan 0.000 0.475 129 T N -2.876 111.748 114.554 0.115 0.000 2.937 129 T HA 0.153 4.495 4.350 -0.013 0.000 0.283 129 T C 0.624 175.367 174.700 0.072 0.000 1.012 129 T CA -0.698 61.482 62.100 0.133 0.000 0.997 129 T CB 1.634 70.598 68.868 0.160 0.000 1.136 129 T HN 0.602 nan 8.240 nan 0.000 0.551 130 D N -0.794 119.646 120.400 0.067 0.000 2.104 130 D HA -0.188 4.445 4.640 -0.013 0.000 0.194 130 D C 1.554 177.865 176.300 0.018 0.000 0.994 130 D CA 1.500 55.512 54.000 0.020 0.000 0.830 130 D CB -0.468 40.351 40.800 0.032 0.000 0.959 130 D HN 0.622 nan 8.370 nan 0.000 0.452 131 Y N 1.182 121.457 120.300 -0.041 0.000 2.200 131 Y HA -0.134 4.411 4.550 -0.008 0.000 0.290 131 Y C 1.906 177.783 175.900 -0.038 0.000 1.137 131 Y CA 1.857 59.913 58.100 -0.072 0.000 1.163 131 Y CB -0.302 38.109 38.460 -0.081 0.000 0.988 131 Y HN -0.046 nan 8.280 nan 0.000 0.518 132 D N 0.267 120.672 120.400 0.009 0.000 2.092 132 D HA -0.244 4.388 4.640 -0.013 0.000 0.193 132 D C 2.384 178.695 176.300 0.018 0.000 0.994 132 D CA 2.096 56.094 54.000 -0.003 0.000 0.828 132 D CB -0.517 40.404 40.800 0.203 0.000 0.963 132 D HN 0.412 nan 8.370 nan 0.000 0.450 133 I N 0.976 121.584 120.570 0.065 0.000 2.151 133 I HA -0.302 3.861 4.170 -0.013 0.000 0.243 133 I C 2.567 178.793 176.117 0.181 0.000 1.080 133 I CA 1.241 62.624 61.300 0.138 0.000 1.339 133 I CB -0.253 37.822 38.000 0.124 0.000 1.039 133 I HN -0.015 nan 8.210 nan 0.000 0.409 134 R N -0.282 120.203 120.500 -0.024 0.000 2.081 134 R HA -0.223 4.110 4.340 -0.013 0.000 0.235 134 R C 2.399 178.692 176.300 -0.012 0.000 1.131 134 R CA 1.827 57.833 56.100 -0.156 0.000 0.960 134 R CB -0.740 29.162 30.300 -0.664 0.000 0.856 134 R HN 0.358 nan 8.270 nan 0.000 0.436 135 Y N 0.601 120.660 120.300 -0.401 0.000 2.114 135 Y HA -0.278 4.265 4.550 -0.012 0.000 0.284 135 Y C 1.956 177.739 175.900 -0.194 0.000 1.143 135 Y CA 1.507 59.364 58.100 -0.404 0.000 1.135 135 Y CB -0.346 37.712 38.460 -0.668 0.000 0.980 135 Y HN -0.046 nan 8.280 nan 0.000 0.499 136 Y N -0.370 119.973 120.300 0.072 0.000 2.242 136 Y HA -0.221 4.322 4.550 -0.011 0.000 0.291 136 Y C 2.464 178.327 175.900 -0.061 0.000 1.137 136 Y CA 0.896 58.985 58.100 -0.017 0.000 1.181 136 Y CB -0.620 37.859 38.460 0.033 0.000 0.989 136 Y HN 0.144 nan 8.280 nan 0.000 0.527 137 I N -1.328 119.353 120.570 0.186 0.000 2.252 137 I HA -0.325 3.837 4.170 -0.013 0.000 0.245 137 I C 2.179 178.237 176.117 -0.099 0.000 1.102 137 I CA 1.461 62.838 61.300 0.128 0.000 1.385 137 I CB -1.360 36.843 38.000 0.338 0.000 1.064 137 I HN 0.220 nan 8.210 nan 0.000 0.414 138 Y N 2.378 122.478 120.300 -0.333 0.000 2.181 138 Y HA -0.229 4.314 4.550 -0.012 0.000 0.288 138 Y C 2.578 178.217 175.900 -0.435 0.000 1.146 138 Y CA 1.650 59.367 58.100 -0.638 0.000 1.164 138 Y CB -0.098 38.038 38.460 -0.541 0.000 0.982 138 Y HN 0.157 nan 8.280 nan 0.000 0.515 139 E N -0.189 119.814 120.200 -0.329 0.000 2.110 139 E HA -0.200 4.142 4.350 -0.013 0.000 0.193 139 E C 2.214 178.661 176.600 -0.255 0.000 0.988 139 E CA 1.202 57.407 56.400 -0.326 0.000 0.804 139 E CB -0.682 28.870 29.700 -0.247 0.000 0.745 139 E HN 0.472 nan 8.360 nan 0.000 0.458 140 L N 0.721 121.830 121.223 -0.191 0.000 2.141 140 L HA -0.080 4.253 4.340 -0.013 0.000 0.209 140 L C 2.186 178.923 176.870 -0.221 0.000 1.094 140 L CA 1.187 55.925 54.840 -0.170 0.000 0.763 140 L CB -0.431 41.553 42.059 -0.125 0.000 0.908 140 L HN 0.048 nan 8.230 nan 0.000 0.437 141 L N -0.716 120.328 121.223 -0.297 0.000 2.131 141 L HA -0.235 4.098 4.340 -0.013 0.000 0.210 141 L C 2.511 179.186 176.870 -0.325 0.000 1.092 141 L CA 1.347 55.992 54.840 -0.325 0.000 0.759 141 L CB -0.520 41.262 42.059 -0.462 0.000 0.903 141 L HN 0.276 nan 8.230 nan 0.000 0.435 142 K N -0.098 120.078 120.400 -0.374 0.000 2.057 142 K HA -0.113 4.199 4.320 -0.013 0.000 0.206 142 K C 2.267 178.768 176.600 -0.166 0.000 1.050 142 K CA 1.294 57.403 56.287 -0.297 0.000 0.935 142 K CB -0.247 32.056 32.500 -0.328 0.000 0.715 142 K HN 0.272 nan 8.250 nan 0.000 0.439 143 A N 1.424 124.157 122.820 -0.145 0.000 1.898 143 A HA -0.111 4.202 4.320 -0.013 0.000 0.216 143 A C 2.127 179.689 177.584 -0.037 0.000 1.181 143 A CA 1.226 53.239 52.037 -0.041 0.000 0.620 143 A CB -0.604 18.386 19.000 -0.018 0.000 0.819 143 A HN 0.137 nan 8.150 nan 0.000 0.442 144 L N -0.762 120.352 121.223 -0.182 0.000 2.072 144 L HA -0.148 4.185 4.340 -0.013 0.000 0.205 144 L C 2.379 178.911 176.870 -0.563 0.000 1.079 144 L CA 1.637 56.226 54.840 -0.419 0.000 0.752 144 L CB -0.571 41.240 42.059 -0.414 0.000 0.906 144 L HN 0.424 nan 8.230 nan 0.000 0.436 145 D N -0.718 119.516 120.400 -0.277 0.000 2.144 145 D HA -0.257 4.376 4.640 -0.013 0.000 0.200 145 D C 2.059 178.257 176.300 -0.171 0.000 0.978 145 D CA 1.103 55.014 54.000 -0.148 0.000 0.833 145 D CB -0.005 40.761 40.800 -0.056 0.000 0.961 145 D HN 0.252 nan 8.370 nan 0.000 0.470 146 Y N 1.019 121.186 120.300 -0.222 0.000 2.089 146 Y HA -0.238 4.305 4.550 -0.012 0.000 0.282 146 Y C 2.716 178.503 175.900 -0.189 0.000 1.139 146 Y CA 2.065 60.047 58.100 -0.197 0.000 1.123 146 Y CB -0.943 37.427 38.460 -0.149 0.000 0.980 146 Y HN 0.359 nan 8.280 nan 0.000 0.493 147 C N -0.240 118.984 119.300 -0.126 0.000 2.413 147 C HA -0.204 4.248 4.460 -0.013 0.000 0.276 147 C C 2.462 177.396 174.990 -0.092 0.000 1.248 147 C CA 1.611 60.572 59.018 -0.095 0.000 1.742 147 C CB -1.901 25.979 27.740 0.234 0.000 2.017 147 C HN 0.652 nan 8.230 nan 0.000 0.481 148 H N 1.993 120.924 119.070 -0.233 0.000 2.353 148 H HA -0.106 4.442 4.556 -0.012 0.000 0.300 148 H C 2.712 177.490 175.328 -0.917 0.000 1.090 148 H CA 1.642 57.380 56.048 -0.516 0.000 1.327 148 H CB -0.076 29.402 29.762 -0.472 0.000 1.383 148 H HN 0.742 nan 8.280 nan 0.000 0.508 149 S N 0.752 115.847 115.700 -1.008 0.000 2.442 149 S HA -0.141 4.321 4.470 -0.013 0.000 0.236 149 S C 1.633 175.782 174.600 -0.752 0.000 1.007 149 S CA 0.862 58.146 58.200 -1.527 0.000 0.965 149 S CB 0.030 62.615 63.200 -1.024 0.000 0.773 149 S HN 0.352 nan 8.310 nan 0.000 0.504 150 Q N 0.795 120.278 119.800 -0.527 0.000 2.280 150 Q HA 0.293 4.626 4.340 -0.013 0.000 0.202 150 Q C 1.188 177.230 176.000 0.070 0.000 0.903 150 Q CA 0.506 56.162 55.803 -0.244 0.000 0.948 150 Q CB -0.103 28.455 28.738 -0.300 0.000 1.058 150 Q HN 0.787 nan 8.270 nan 0.000 0.493 151 G N 1.497 110.329 108.800 0.054 0.000 2.221 151 G HA2 -0.268 3.684 3.960 -0.013 0.000 0.265 151 G HA3 -0.268 3.684 3.960 -0.013 0.000 0.265 151 G C 0.017 175.171 174.900 0.424 0.000 1.041 151 G CA 0.137 45.466 45.100 0.382 0.000 0.807 151 G HN 0.362 nan 8.290 nan 0.000 0.502 152 I N -0.072 120.688 120.570 0.317 0.000 2.465 152 I HA 0.512 4.674 4.170 -0.013 0.000 0.291 152 I C 0.491 176.840 176.117 0.388 0.000 1.014 152 I CA -0.920 60.486 61.300 0.177 0.000 1.093 152 I CB 1.786 39.765 38.000 -0.034 0.000 1.267 152 I HN 0.006 nan 8.210 nan 0.000 0.431 153 M N 4.660 124.402 119.600 0.237 0.000 2.238 153 M HA 0.287 4.760 4.480 -0.013 0.000 0.350 153 M C 1.006 177.416 176.300 0.183 0.000 1.138 153 M CA -0.547 54.898 55.300 0.242 0.000 1.040 153 M CB 1.722 34.332 32.600 0.016 0.000 1.639 153 M HN 0.610 nan 8.290 nan 0.000 0.451 154 H N 4.052 123.178 119.070 0.094 0.000 2.343 154 H HA 0.073 4.621 4.556 -0.012 0.000 0.303 154 H C 0.462 175.700 175.328 -0.149 0.000 1.068 154 H CA 1.920 57.879 56.048 -0.148 0.000 1.359 154 H CB 0.537 30.073 29.762 -0.377 0.000 1.402 154 H HN 0.748 nan 8.280 nan 0.000 0.515 155 R N -0.208 120.321 120.500 0.048 0.000 3.989 155 R HA -0.173 4.159 4.340 -0.013 0.000 0.377 155 R C -0.565 175.726 176.300 -0.014 0.000 1.158 155 R CA 1.070 57.159 56.100 -0.018 0.000 1.035 155 R CB -1.692 28.572 30.300 -0.060 0.000 1.557 155 R HN 0.340 nan 8.270 nan 0.000 0.551 156 D N 0.150 120.621 120.400 0.117 0.000 3.007 156 D HA 0.144 4.776 4.640 -0.013 0.000 0.363 156 D C -0.696 175.634 176.300 0.050 0.000 1.474 156 D CA -0.144 53.886 54.000 0.048 0.000 0.767 156 D CB 0.758 41.508 40.800 -0.083 0.000 1.227 156 D HN -0.021 nan 8.370 nan 0.000 0.471 157 V N 2.616 122.505 119.914 -0.042 0.000 2.479 157 V HA 0.275 4.388 4.120 -0.013 0.000 0.281 157 V C 0.443 176.280 176.094 -0.430 0.000 1.031 157 V CA 0.540 62.665 62.300 -0.292 0.000 1.038 157 V CB 0.465 32.148 31.823 -0.234 0.000 0.981 157 V HN 0.295 nan 8.190 nan 0.000 0.478 158 K N 3.940 123.994 120.400 -0.577 0.000 2.607 158 K HA 0.471 4.783 4.320 -0.013 0.000 0.287 158 K C -2.945 173.224 176.600 -0.718 0.000 0.996 158 K CA -1.621 54.065 56.287 -1.002 0.000 0.876 158 K CB 1.396 33.275 32.500 -1.034 0.000 1.496 158 K HN 0.057 nan 8.250 nan 0.000 0.415 159 P HA -0.287 nan 4.420 nan 0.000 0.217 159 P C 1.000 177.852 177.300 -0.746 0.000 1.158 159 P CA 1.516 64.114 63.100 -0.837 0.000 0.887 159 P CB -0.125 30.637 31.700 -1.563 0.000 0.792 160 H N -0.791 117.777 119.070 -0.836 0.000 2.422 160 H HA -0.074 4.475 4.556 -0.012 0.000 0.298 160 H C 1.023 176.201 175.328 -0.250 0.000 1.098 160 H CA 1.342 57.173 56.048 -0.361 0.000 1.315 160 H CB -0.260 29.394 29.762 -0.180 0.000 1.382 160 H HN 0.043 nan 8.280 nan 0.000 0.523 161 N N 0.404 118.946 118.700 -0.264 0.000 2.398 161 N HA 0.005 4.738 4.740 -0.013 0.000 0.188 161 N C -0.240 175.087 175.510 -0.306 0.000 1.122 161 N CA 0.161 53.057 53.050 -0.257 0.000 0.866 161 N CB 0.883 39.255 38.487 -0.193 0.000 0.970 161 N HN 0.057 nan 8.380 nan 0.000 0.462 162 V N 2.374 122.108 119.914 -0.301 0.000 2.220 162 V HA 0.257 4.369 4.120 -0.013 0.000 0.265 162 V C 0.089 176.068 176.094 -0.192 0.000 1.078 162 V CA -0.438 61.722 62.300 -0.232 0.000 0.872 162 V CB 0.577 32.284 31.823 -0.194 0.000 1.121 162 V HN 0.084 nan 8.190 nan 0.000 0.460 163 M N 4.759 124.240 119.600 -0.197 0.000 2.227 163 M HA 0.407 4.880 4.480 -0.013 0.000 0.349 163 M C -0.392 175.824 176.300 -0.140 0.000 1.443 163 M CA 0.391 55.585 55.300 -0.176 0.000 1.110 163 M CB 0.545 33.030 32.600 -0.192 0.000 1.773 163 M HN 0.344 nan 8.290 nan 0.000 0.463 164 I N 2.747 123.235 120.570 -0.138 0.000 2.410 164 I HA 0.179 4.341 4.170 -0.013 0.000 0.286 164 I C -0.111 175.959 176.117 -0.079 0.000 1.009 164 I CA -0.654 60.542 61.300 -0.173 0.000 1.111 164 I CB 1.907 39.666 38.000 -0.401 0.000 1.262 164 I HN 0.451 nan 8.210 nan 0.000 0.443 165 D N 5.279 125.677 120.400 -0.004 0.000 2.485 165 D HA 0.076 4.709 4.640 -0.013 0.000 0.221 165 D C 1.034 177.431 176.300 0.162 0.000 1.112 165 D CA -0.061 53.972 54.000 0.055 0.000 0.911 165 D CB 0.494 41.317 40.800 0.039 0.000 1.019 165 D HN 0.441 nan 8.370 nan 0.000 0.516 166 H N 2.961 122.059 119.070 0.048 0.000 2.352 166 H HA -0.136 4.413 4.556 -0.012 0.000 0.299 166 H C 1.583 176.985 175.328 0.124 0.000 1.097 166 H CA 2.165 58.292 56.048 0.131 0.000 1.311 166 H CB 0.310 30.130 29.762 0.097 0.000 1.377 166 H HN 0.603 nan 8.280 nan 0.000 0.504 167 E N -0.087 120.173 120.200 0.100 0.000 2.097 167 E HA -0.155 4.187 4.350 -0.013 0.000 0.196 167 E C 1.404 178.014 176.600 0.017 0.000 1.000 167 E CA 1.453 57.863 56.400 0.017 0.000 0.804 167 E CB -0.094 29.635 29.700 0.047 0.000 0.740 167 E HN 0.521 nan 8.360 nan 0.000 0.454 168 L N -0.329 120.935 121.223 0.067 0.000 2.667 168 L HA 0.250 4.583 4.340 -0.013 0.000 0.232 168 L C 0.510 177.450 176.870 0.117 0.000 1.138 168 L CA -0.293 54.590 54.840 0.072 0.000 0.921 168 L CB 0.335 42.440 42.059 0.077 0.000 1.180 168 L HN 0.046 nan 8.230 nan 0.000 0.487 169 R N 1.399 122.007 120.500 0.180 0.000 3.416 169 R HA -0.200 4.133 4.340 -0.013 0.000 0.263 169 R C 0.076 176.620 176.300 0.407 0.000 1.053 169 R CA 0.663 56.960 56.100 0.329 0.000 0.705 169 R CB -1.518 28.834 30.300 0.086 0.000 1.124 169 R HN 0.273 nan 8.270 nan 0.000 0.444 170 K N 0.586 121.165 120.400 0.299 0.000 2.206 170 K HA 0.512 4.824 4.320 -0.013 0.000 0.264 170 K C -0.953 175.744 176.600 0.161 0.000 0.967 170 K CA -0.780 55.627 56.287 0.201 0.000 0.844 170 K CB 0.938 33.502 32.500 0.106 0.000 1.099 170 K HN 0.164 nan 8.250 nan 0.000 0.441 171 L N 4.022 125.318 121.223 0.121 0.000 2.365 171 L HA 0.597 4.929 4.340 -0.013 0.000 0.273 171 L C -1.255 175.609 176.870 -0.011 0.000 1.000 171 L CA -0.678 54.185 54.840 0.038 0.000 0.819 171 L CB 1.347 43.452 42.059 0.077 0.000 1.284 171 L HN 0.629 nan 8.230 nan 0.000 0.418 172 R N 4.789 125.261 120.500 -0.048 0.000 2.538 172 R HA 0.411 4.743 4.340 -0.013 0.000 0.292 172 R C -1.493 174.770 176.300 -0.061 0.000 1.008 172 R CA -0.848 55.227 56.100 -0.040 0.000 0.896 172 R CB 1.971 32.242 30.300 -0.049 0.000 1.187 172 R HN 0.517 nan 8.270 nan 0.000 0.440 173 L N 5.689 126.910 121.223 -0.004 0.000 2.283 173 L HA 0.411 4.743 4.340 -0.013 0.000 0.287 173 L C 0.156 177.077 176.870 0.085 0.000 1.073 173 L CA -0.107 54.700 54.840 -0.055 0.000 0.822 173 L CB 0.047 42.082 42.059 -0.039 0.000 1.186 173 L HN 0.645 nan 8.230 nan 0.000 0.436 174 I N 0.670 121.187 120.570 -0.089 0.000 3.501 174 I HA 0.567 4.730 4.170 -0.013 0.000 0.297 174 I C -0.240 175.772 176.117 -0.176 0.000 1.199 174 I CA -0.933 60.324 61.300 -0.072 0.000 0.987 174 I CB 0.834 38.718 38.000 -0.192 0.000 1.365 174 I HN 0.551 nan 8.210 nan 0.000 0.574 175 D N 1.346 121.668 120.400 -0.130 0.000 3.617 175 D HA -0.222 4.410 4.640 -0.013 0.000 0.226 175 D C -0.862 175.253 176.300 -0.308 0.000 1.125 175 D CA 0.763 54.691 54.000 -0.119 0.000 1.083 175 D CB -0.442 40.308 40.800 -0.085 0.000 0.833 175 D HN 0.635 nan 8.370 nan 0.000 0.399 176 W N 1.681 122.919 121.300 -0.103 0.000 3.305 176 W HA 0.444 5.096 4.660 -0.013 0.000 0.392 176 W C 2.128 178.536 176.519 -0.184 0.000 1.121 176 W CA 0.047 57.269 57.345 -0.205 0.000 1.909 176 W CB 0.088 29.491 29.460 -0.096 0.000 1.065 176 W HN 0.462 nan 8.180 nan 0.000 0.714 177 G N 0.021 108.797 108.800 -0.040 0.000 2.509 177 G HA2 -0.156 3.796 3.960 -0.013 0.000 0.218 177 G HA3 -0.156 3.796 3.960 -0.013 0.000 0.218 177 G C 1.216 176.061 174.900 -0.092 0.000 1.124 177 G CA 0.586 45.666 45.100 -0.033 0.000 0.776 177 G HN 0.307 nan 8.290 nan 0.000 0.547 178 L N 0.202 121.323 121.223 -0.169 0.000 2.693 178 L HA 0.384 4.716 4.340 -0.013 0.000 0.235 178 L C 1.634 178.405 176.870 -0.164 0.000 1.127 178 L CA -0.438 54.313 54.840 -0.148 0.000 0.914 178 L CB 0.187 42.159 42.059 -0.145 0.000 1.193 178 L HN 0.190 nan 8.230 nan 0.000 0.502 179 A N 0.568 123.267 122.820 -0.201 0.000 2.466 179 A HA 0.332 4.645 4.320 -0.013 0.000 0.238 179 A C 0.149 177.668 177.584 -0.110 0.000 1.074 179 A CA 0.417 52.375 52.037 -0.132 0.000 0.774 179 A CB 0.468 19.491 19.000 0.040 0.000 1.015 179 A HN 0.173 nan 8.150 nan 0.000 0.498 180 E N -0.472 119.661 120.200 -0.111 0.000 2.430 180 E HA 0.462 4.804 4.350 -0.013 0.000 0.279 180 E C -1.640 174.886 176.600 -0.122 0.000 1.003 180 E CA -0.410 55.945 56.400 -0.075 0.000 0.801 180 E CB 1.373 31.080 29.700 0.011 0.000 1.313 180 E HN 0.445 nan 8.360 nan 0.000 0.459 181 F N 1.260 121.262 119.950 0.088 0.000 2.412 181 F HA 0.199 4.718 4.527 -0.012 0.000 0.348 181 F C 0.474 176.181 175.800 -0.155 0.000 1.102 181 F CA -0.400 57.608 58.000 0.013 0.000 1.196 181 F CB 0.428 39.455 39.000 0.045 0.000 1.144 181 F HN 0.302 nan 8.300 nan 0.000 0.541 182 Y N 4.103 124.325 120.300 -0.131 0.000 2.304 182 Y HA 0.312 4.855 4.550 -0.012 0.000 0.328 182 Y C -0.596 175.100 175.900 -0.340 0.000 1.123 182 Y CA -0.484 57.468 58.100 -0.246 0.000 1.218 182 Y CB 0.168 38.346 38.460 -0.470 0.000 1.207 182 Y HN 0.430 nan 8.280 nan 0.000 0.495 183 H N 6.315 124.887 119.070 -0.831 0.000 2.840 183 H HA 0.266 4.815 4.556 -0.012 0.000 0.340 183 H C -2.619 172.147 175.328 -0.937 0.000 1.004 183 H CA -2.260 53.368 56.048 -0.701 0.000 1.288 183 H CB 1.668 31.182 29.762 -0.413 0.000 1.607 183 H HN 0.531 nan 8.280 nan 0.000 0.522 184 P HA -0.010 nan 4.420 nan 0.000 0.260 184 P C 1.071 178.276 177.300 -0.159 0.000 1.172 184 P CA 1.464 64.425 63.100 -0.231 0.000 0.760 184 P CB 0.399 32.098 31.700 -0.001 0.000 0.773 185 G N 1.977 110.729 108.800 -0.081 0.000 2.184 185 G HA2 -0.318 3.635 3.960 -0.013 0.000 0.264 185 G HA3 -0.318 3.635 3.960 -0.013 0.000 0.264 185 G C 0.341 175.139 174.900 -0.169 0.000 0.975 185 G CA 0.179 45.232 45.100 -0.079 0.000 0.642 185 G HN 0.671 nan 8.290 nan 0.000 0.536 186 K N 1.107 121.339 120.400 -0.279 0.000 2.295 186 K HA 0.365 4.678 4.320 -0.013 0.000 0.270 186 K C -0.018 176.244 176.600 -0.564 0.000 1.011 186 K CA -0.125 55.886 56.287 -0.460 0.000 0.953 186 K CB 0.224 32.336 32.500 -0.646 0.000 0.956 186 K HN 0.362 nan 8.250 nan 0.000 0.477 187 E N 3.371 123.260 120.200 -0.517 0.000 2.081 187 E HA 0.118 4.461 4.350 -0.013 0.000 0.276 187 E C -1.150 175.155 176.600 -0.491 0.000 0.950 187 E CA -0.454 55.710 56.400 -0.392 0.000 0.776 187 E CB 0.661 30.235 29.700 -0.210 0.000 1.094 187 E HN 0.382 nan 8.360 nan 0.000 0.402 188 Y N 1.396 121.524 120.300 -0.287 0.000 2.374 188 Y HA 0.115 4.657 4.550 -0.012 0.000 0.322 188 Y C 0.823 176.692 175.900 -0.052 0.000 1.275 188 Y CA -0.836 57.126 58.100 -0.230 0.000 1.307 188 Y CB 0.616 38.766 38.460 -0.517 0.000 1.282 188 Y HN 0.443 nan 8.280 nan 0.000 0.509 189 N N -0.088 118.739 118.700 0.212 0.000 2.520 189 N HA 0.132 4.864 4.740 -0.013 0.000 0.273 189 N C 0.432 176.091 175.510 0.248 0.000 1.155 189 N CA -0.150 52.999 53.050 0.166 0.000 0.967 189 N CB 1.158 39.721 38.487 0.126 0.000 1.092 189 N HN 0.508 nan 8.380 nan 0.000 0.457 190 V N 0.772 120.793 119.914 0.180 0.000 3.406 190 V HA 0.343 4.455 4.120 -0.013 0.000 0.263 190 V C 0.984 177.111 176.094 0.055 0.000 1.172 190 V CA 0.546 62.935 62.300 0.148 0.000 1.140 190 V CB -0.524 31.354 31.823 0.092 0.000 0.784 190 V HN 0.426 nan 8.190 nan 0.000 0.467 191 R N 2.174 122.707 120.500 0.055 0.000 4.154 191 R HA 0.446 4.778 4.340 -0.013 0.000 0.186 191 R C -0.312 176.003 176.300 0.025 0.000 1.750 191 R CA 0.261 56.375 56.100 0.024 0.000 1.431 191 R CB -0.479 29.837 30.300 0.026 0.000 1.383 191 R HN 0.693 nan 8.270 nan 0.000 0.788 192 V N -2.567 117.350 119.914 0.005 0.000 3.141 192 V HA 0.974 5.087 4.120 -0.013 0.000 0.312 192 V C 0.187 176.266 176.094 -0.025 0.000 1.157 192 V CA -1.078 61.218 62.300 -0.007 0.000 1.041 192 V CB 1.543 33.363 31.823 -0.005 0.000 1.071 192 V HN 0.552 nan 8.190 nan 0.000 0.441 193 A N 0.953 123.762 122.820 -0.019 0.000 6.643 193 A HA 0.054 4.366 4.320 -0.013 0.000 0.230 193 A C 0.173 177.770 177.584 0.022 0.000 2.273 193 A CA 0.462 52.506 52.037 0.012 0.000 0.690 193 A CB -2.272 16.751 19.000 0.038 0.000 0.908 193 A HN 2.081 nan 8.150 nan 0.000 0.366 194 S N -0.441 115.309 115.700 0.084 0.000 2.565 194 S HA 0.528 4.991 4.470 -0.013 0.000 0.290 194 S C 1.409 176.018 174.600 0.015 0.000 1.150 194 S CA 0.070 58.305 58.200 0.059 0.000 1.058 194 S CB 1.583 64.886 63.200 0.172 0.000 1.032 194 S HN 0.885 nan 8.310 nan 0.000 0.510 195 R N 1.037 121.414 120.500 -0.204 0.000 2.159 195 R HA -0.228 4.105 4.340 -0.013 0.000 0.249 195 R C 1.004 177.186 176.300 -0.198 0.000 1.136 195 R CA 2.183 58.114 56.100 -0.281 0.000 0.951 195 R CB -0.515 29.490 30.300 -0.490 0.000 0.876 195 R HN 0.759 nan 8.270 nan 0.000 0.440 196 Y N -1.181 119.114 120.300 -0.008 0.000 2.497 196 Y HA -0.081 4.461 4.550 -0.013 0.000 0.292 196 Y C 1.202 176.828 175.900 -0.456 0.000 1.137 196 Y CA 0.580 58.531 58.100 -0.250 0.000 1.285 196 Y CB -0.134 38.053 38.460 -0.455 0.000 0.991 196 Y HN 0.069 nan 8.280 nan 0.000 0.556 197 F N -0.389 119.718 119.950 0.261 0.000 2.654 197 F HA 0.269 4.788 4.527 -0.013 0.000 0.303 197 F C 0.558 176.517 175.800 0.265 0.000 1.099 197 F CA -0.952 57.209 58.000 0.269 0.000 1.270 197 F CB 0.027 39.117 39.000 0.150 0.000 1.024 197 F HN -0.330 nan 8.300 nan 0.000 0.548 198 K N 1.341 121.890 120.400 0.249 0.000 2.339 198 K HA 0.349 4.661 4.320 -0.013 0.000 0.286 198 K C 0.822 177.389 176.600 -0.056 0.000 1.050 198 K CA -0.251 56.082 56.287 0.076 0.000 0.956 198 K CB 0.799 33.286 32.500 -0.021 0.000 0.990 198 K HN 0.246 nan 8.250 nan 0.000 0.475 199 G N 3.254 111.878 108.800 -0.294 0.000 2.606 199 G HA2 0.072 4.024 3.960 -0.013 0.000 0.252 199 G HA3 0.072 4.024 3.960 -0.013 0.000 0.252 199 G C -1.748 172.695 174.900 -0.761 0.000 1.206 199 G CA -1.279 43.237 45.100 -0.974 0.000 0.861 199 G HN 0.354 nan 8.290 nan 0.000 0.561 200 P HA -0.126 nan 4.420 nan 0.000 0.218 200 P C 1.886 179.079 177.300 -0.179 0.000 1.148 200 P CA 1.442 64.269 63.100 -0.455 0.000 0.822 200 P CB 0.202 31.623 31.700 -0.465 0.000 0.784 201 E N 0.306 120.389 120.200 -0.195 0.000 2.118 201 E HA -0.171 4.171 4.350 -0.013 0.000 0.195 201 E C 1.832 178.374 176.600 -0.096 0.000 0.992 201 E CA 1.298 57.647 56.400 -0.084 0.000 0.804 201 E CB -1.360 28.225 29.700 -0.192 0.000 0.741 201 E HN 0.310 nan 8.360 nan 0.000 0.458 202 L N 0.263 121.377 121.223 -0.181 0.000 2.313 202 L HA 0.020 4.352 4.340 -0.013 0.000 0.214 202 L C 2.608 179.435 176.870 -0.071 0.000 1.119 202 L CA 0.407 55.171 54.840 -0.127 0.000 0.809 202 L CB -0.286 41.660 42.059 -0.188 0.000 0.933 202 L HN 0.048 nan 8.230 nan 0.000 0.449 203 L N -0.386 120.789 121.223 -0.080 0.000 2.341 203 L HA -0.025 4.308 4.340 -0.013 0.000 0.214 203 L C 1.880 178.762 176.870 0.020 0.000 1.115 203 L CA 0.396 55.217 54.840 -0.031 0.000 0.820 203 L CB -0.095 41.938 42.059 -0.044 0.000 0.944 203 L HN 0.209 nan 8.230 nan 0.000 0.452 204 V N -5.369 114.557 119.914 0.020 0.000 3.376 204 V HA 0.254 4.367 4.120 -0.013 0.000 0.313 204 V C -0.012 176.091 176.094 0.015 0.000 1.393 204 V CA -0.308 62.011 62.300 0.032 0.000 1.125 204 V CB -0.126 31.722 31.823 0.043 0.000 1.037 204 V HN 0.314 nan 8.190 nan 0.000 0.440 205 D N 0.373 120.782 120.400 0.016 0.000 2.800 205 D HA -0.190 4.442 4.640 -0.013 0.000 0.232 205 D C -0.103 176.207 176.300 0.017 0.000 1.137 205 D CA 1.212 55.225 54.000 0.023 0.000 0.718 205 D CB -1.210 39.603 40.800 0.022 0.000 1.084 205 D HN 0.651 nan 8.370 nan 0.000 0.432 206 L N 0.906 122.134 121.223 0.008 0.000 2.312 206 L HA 0.124 4.457 4.340 -0.013 0.000 0.287 206 L C 1.584 178.495 176.870 0.069 0.000 1.091 206 L CA -0.171 54.656 54.840 -0.022 0.000 0.846 206 L CB 0.388 42.381 42.059 -0.110 0.000 1.219 206 L HN -0.000 nan 8.230 nan 0.000 0.439 207 Q N 1.250 121.081 119.800 0.051 0.000 2.245 207 Q HA -0.066 4.267 4.340 -0.013 0.000 0.201 207 Q C 0.002 175.953 176.000 -0.081 0.000 0.955 207 Q CA 0.866 56.700 55.803 0.051 0.000 0.870 207 Q CB 0.219 28.954 28.738 -0.005 0.000 0.945 207 Q HN 0.762 nan 8.270 nan 0.000 0.461 208 D N 0.589 120.954 120.400 -0.059 0.000 2.845 208 D HA -0.010 4.623 4.640 -0.013 0.000 0.235 208 D C -0.144 176.150 176.300 -0.011 0.000 1.158 208 D CA -0.291 53.674 54.000 -0.059 0.000 0.990 208 D CB -0.750 40.044 40.800 -0.009 0.000 1.094 208 D HN 0.169 nan 8.370 nan 0.000 0.486 209 Y N -0.161 120.150 120.300 0.019 0.000 2.418 209 Y HA 0.576 5.118 4.550 -0.013 0.000 0.327 209 Y C 0.189 176.070 175.900 -0.033 0.000 1.309 209 Y CA -1.124 56.877 58.100 -0.166 0.000 1.423 209 Y CB 0.449 38.757 38.460 -0.253 0.000 1.423 209 Y HN 0.102 nan 8.280 nan 0.000 0.532 210 D N -2.832 117.659 120.400 0.152 0.000 3.158 210 D HA 0.173 4.805 4.640 -0.013 0.000 0.314 210 D C 0.308 176.458 176.300 -0.251 0.000 1.308 210 D CA -0.691 53.195 54.000 -0.191 0.000 1.001 210 D CB -0.043 40.448 40.800 -0.515 0.000 1.389 210 D HN 0.360 nan 8.370 nan 0.000 0.595 211 Y N 0.379 120.472 120.300 -0.346 0.000 2.241 211 Y HA -0.143 4.400 4.550 -0.012 0.000 0.286 211 Y C 2.664 178.386 175.900 -0.297 0.000 1.166 211 Y CA 1.614 59.385 58.100 -0.548 0.000 1.203 211 Y CB -1.063 36.821 38.460 -0.960 0.000 0.977 211 Y HN 0.415 nan 8.280 nan 0.000 0.529 212 S N 0.055 115.769 115.700 0.023 0.000 2.465 212 S HA -0.217 4.246 4.470 -0.013 0.000 0.241 212 S C 1.938 176.606 174.600 0.114 0.000 1.000 212 S CA 1.158 59.423 58.200 0.109 0.000 0.964 212 S CB -0.884 62.419 63.200 0.172 0.000 0.763 212 S HN 0.456 nan 8.310 nan 0.000 0.512 213 L N 2.365 123.608 121.223 0.033 0.000 2.083 213 L HA -0.071 4.262 4.340 -0.013 0.000 0.209 213 L C 1.557 178.483 176.870 0.093 0.000 1.083 213 L CA 2.061 56.889 54.840 -0.020 0.000 0.752 213 L CB -0.827 41.095 42.059 -0.230 0.000 0.899 213 L HN 0.087 nan 8.230 nan 0.000 0.433 214 D N -0.767 119.709 120.400 0.127 0.000 2.264 214 D HA -0.131 4.501 4.640 -0.013 0.000 0.208 214 D C 2.091 178.483 176.300 0.154 0.000 0.966 214 D CA 1.002 55.102 54.000 0.166 0.000 0.864 214 D CB -0.025 40.948 40.800 0.289 0.000 0.933 214 D HN 0.370 nan 8.370 nan 0.000 0.499 215 M N -0.819 118.886 119.600 0.175 0.000 2.349 215 M HA -0.061 4.412 4.480 -0.013 0.000 0.266 215 M C 1.988 178.346 176.300 0.097 0.000 1.076 215 M CA 0.470 55.839 55.300 0.114 0.000 1.126 215 M CB -0.811 31.859 32.600 0.116 0.000 1.392 215 M HN 0.290 nan 8.290 nan 0.000 0.440 216 W N 1.029 122.335 121.300 0.009 0.000 2.418 216 W HA -0.078 4.575 4.660 -0.012 0.000 0.292 216 W C 1.773 178.334 176.519 0.069 0.000 1.213 216 W CA 1.302 58.656 57.345 0.016 0.000 1.283 216 W CB -0.272 29.192 29.460 0.008 0.000 1.119 216 W HN 0.165 nan 8.180 nan 0.000 0.542 217 S N 1.549 117.414 115.700 0.274 0.000 2.368 217 S HA -0.227 4.235 4.470 -0.013 0.000 0.225 217 S C 1.736 176.401 174.600 0.109 0.000 1.030 217 S CA 1.581 59.935 58.200 0.256 0.000 0.999 217 S CB -0.842 62.474 63.200 0.193 0.000 0.844 217 S HN 0.259 nan 8.310 nan 0.000 0.459 218 L N 2.288 123.519 121.223 0.012 0.000 2.046 218 L HA 0.057 4.390 4.340 -0.013 0.000 0.208 218 L C 2.216 179.035 176.870 -0.085 0.000 1.077 218 L CA 2.064 56.881 54.840 -0.038 0.000 0.747 218 L CB -1.439 40.588 42.059 -0.054 0.000 0.896 218 L HN 0.286 nan 8.230 nan 0.000 0.432 219 G N -1.148 107.527 108.800 -0.208 0.000 2.440 219 G HA2 -0.273 3.679 3.960 -0.013 0.000 0.218 219 G HA3 -0.273 3.679 3.960 -0.013 0.000 0.218 219 G C 1.565 176.250 174.900 -0.359 0.000 1.154 219 G CA 1.055 45.934 45.100 -0.367 0.000 0.767 219 G HN 0.553 nan 8.290 nan 0.000 0.552 220 C N 0.273 119.406 119.300 -0.279 0.000 2.425 220 C HA 0.082 4.535 4.460 -0.013 0.000 0.277 220 C C 2.938 177.931 174.990 0.006 0.000 1.280 220 C CA 0.861 59.790 59.018 -0.148 0.000 1.744 220 C CB -0.854 26.933 27.740 0.077 0.000 1.989 220 C HN 0.454 nan 8.230 nan 0.000 0.491 221 M N -0.495 119.203 119.600 0.164 0.000 2.117 221 M HA -0.118 4.355 4.480 -0.013 0.000 0.262 221 M C 2.101 178.440 176.300 0.065 0.000 1.065 221 M CA 1.828 57.245 55.300 0.195 0.000 1.114 221 M CB -0.493 32.177 32.600 0.117 0.000 1.361 221 M HN 0.417 nan 8.290 nan 0.000 0.408 222 F N 1.063 120.899 119.950 -0.190 0.000 2.102 222 F HA -0.149 4.370 4.527 -0.013 0.000 0.298 222 F C 2.387 177.920 175.800 -0.446 0.000 1.105 222 F CA 1.502 59.334 58.000 -0.281 0.000 1.239 222 F CB -0.691 38.114 39.000 -0.326 0.000 0.991 222 F HN 0.070 nan 8.300 nan 0.000 0.474 223 A N 0.185 122.609 122.820 -0.660 0.000 1.908 223 A HA -0.097 4.216 4.320 -0.013 0.000 0.218 223 A C 2.525 179.747 177.584 -0.602 0.000 1.181 223 A CA 1.819 53.247 52.037 -1.015 0.000 0.627 223 A CB -1.804 16.191 19.000 -1.676 0.000 0.818 223 A HN 0.508 nan 8.150 nan 0.000 0.445 224 G N -0.800 107.830 108.800 -0.284 0.000 2.418 224 G HA2 -0.187 3.766 3.960 -0.013 0.000 0.217 224 G HA3 -0.187 3.766 3.960 -0.013 0.000 0.217 224 G C 1.639 176.522 174.900 -0.030 0.000 1.158 224 G CA 1.229 46.332 45.100 0.005 0.000 0.771 224 G HN 0.490 nan 8.290 nan 0.000 0.545 225 M N 0.450 119.965 119.600 -0.140 0.000 2.098 225 M HA 0.098 4.570 4.480 -0.013 0.000 0.262 225 M C 2.624 178.728 176.300 -0.326 0.000 1.072 225 M CA 1.373 56.571 55.300 -0.170 0.000 1.133 225 M CB -0.425 32.048 32.600 -0.211 0.000 1.344 225 M HN 0.404 nan 8.290 nan 0.000 0.414 226 I N -2.519 117.656 120.570 -0.659 0.000 2.614 226 I HA -0.147 4.015 4.170 -0.013 0.000 0.258 226 I C 1.175 176.928 176.117 -0.606 0.000 1.189 226 I CA 1.410 62.249 61.300 -0.767 0.000 1.462 226 I CB -0.316 36.946 38.000 -1.231 0.000 1.092 226 I HN 0.061 nan 8.210 nan 0.000 0.442 227 F N 1.582 121.394 119.950 -0.230 0.000 2.695 227 F HA 0.391 4.911 4.527 -0.012 0.000 0.303 227 F C 0.693 176.490 175.800 -0.007 0.000 1.091 227 F CA -0.689 57.271 58.000 -0.066 0.000 1.300 227 F CB -0.130 38.888 39.000 0.030 0.000 1.071 227 F HN -0.021 nan 8.300 nan 0.000 0.578 228 R N 1.054 121.612 120.500 0.097 0.000 3.416 228 R HA -0.241 4.091 4.340 -0.013 0.000 0.263 228 R C -0.009 176.355 176.300 0.107 0.000 1.053 228 R CA 0.356 56.511 56.100 0.092 0.000 0.705 228 R CB -2.108 28.245 30.300 0.088 0.000 1.124 228 R HN 0.384 nan 8.270 nan 0.000 0.444 229 K N 1.379 121.856 120.400 0.129 0.000 2.624 229 K HA 0.063 4.375 4.320 -0.013 0.000 0.200 229 K C 1.237 177.864 176.600 0.044 0.000 1.036 229 K CA -0.438 55.891 56.287 0.071 0.000 1.029 229 K CB 0.693 33.243 32.500 0.083 0.000 1.317 229 K HN 0.042 nan 8.250 nan 0.000 0.555 230 E N 1.014 121.225 120.200 0.019 0.000 2.146 230 E HA -0.195 4.148 4.350 -0.013 0.000 0.241 230 E C -1.641 174.953 176.600 -0.010 0.000 0.937 230 E CA 1.003 57.423 56.400 0.033 0.000 0.916 230 E CB -2.348 27.338 29.700 -0.023 0.000 0.884 230 E HN 0.371 nan 8.360 nan 0.000 0.561 231 P HA 0.058 nan 4.420 nan 0.000 0.275 231 P C -0.059 177.127 177.300 -0.191 0.000 1.276 231 P CA -0.034 62.918 63.100 -0.247 0.000 0.782 231 P CB -0.061 31.276 31.700 -0.605 0.000 0.851 232 F N 3.844 123.626 119.950 -0.281 0.000 2.102 232 F HA 0.004 4.524 4.527 -0.012 0.000 0.298 232 F C 0.529 176.073 175.800 -0.427 0.000 1.105 232 F CA 1.374 59.122 58.000 -0.420 0.000 1.239 232 F CB -0.042 38.589 39.000 -0.615 0.000 0.991 232 F HN 0.100 nan 8.300 nan 0.000 0.474 233 F N 0.338 120.264 119.950 -0.040 0.000 2.293 233 F HA 0.198 4.717 4.527 -0.012 0.000 0.370 233 F C -0.801 175.027 175.800 0.046 0.000 1.090 233 F CA -1.041 56.952 58.000 -0.011 0.000 1.133 233 F CB -0.215 38.862 39.000 0.128 0.000 1.360 233 F HN -0.174 nan 8.300 nan 0.000 0.489 234 Y N 2.874 123.165 120.300 -0.014 0.000 2.751 234 Y HA 0.585 5.128 4.550 -0.012 0.000 0.333 234 Y C 0.451 176.400 175.900 0.081 0.000 1.122 234 Y CA -1.219 56.802 58.100 -0.132 0.000 1.367 234 Y CB 0.268 38.568 38.460 -0.267 0.000 1.242 234 Y HN 0.543 nan 8.280 nan 0.000 0.505 235 G N 2.177 111.049 108.800 0.121 0.000 2.451 235 G HA2 0.190 4.143 3.960 -0.013 0.000 0.303 235 G HA3 0.190 4.143 3.960 -0.013 0.000 0.303 235 G C -0.151 174.709 174.900 -0.068 0.000 1.166 235 G CA -0.405 44.749 45.100 0.090 0.000 0.884 235 G HN 0.743 nan 8.290 nan 0.000 0.514 236 H N -0.823 118.175 119.070 -0.120 0.000 2.547 236 H HA 0.201 4.749 4.556 -0.013 0.000 0.272 236 H C 0.055 175.340 175.328 -0.070 0.000 0.971 236 H CA 0.882 56.855 56.048 -0.125 0.000 1.245 236 H CB 0.512 30.215 29.762 -0.098 0.000 1.440 236 H HN 0.724 nan 8.280 nan 0.000 0.540 237 D N -3.003 117.434 120.400 0.062 0.000 2.692 237 D HA 0.095 4.727 4.640 -0.013 0.000 0.303 237 D C 0.365 176.650 176.300 -0.026 0.000 1.278 237 D CA -0.775 53.222 54.000 -0.006 0.000 0.852 237 D CB 0.261 41.061 40.800 -0.000 0.000 1.375 237 D HN -0.291 nan 8.370 nan 0.000 0.453 238 N N -0.741 117.902 118.700 -0.094 0.000 2.104 238 N HA -0.165 4.567 4.740 -0.013 0.000 0.190 238 N C 1.254 176.743 175.510 -0.035 0.000 1.024 238 N CA 1.282 54.267 53.050 -0.109 0.000 0.853 238 N CB -0.477 37.895 38.487 -0.191 0.000 1.008 238 N HN 0.432 nan 8.380 nan 0.000 0.424 239 H N 0.167 119.237 119.070 -0.000 0.000 2.363 239 H HA -0.047 4.501 4.556 -0.013 0.000 0.301 239 H C 1.428 176.763 175.328 0.011 0.000 1.074 239 H CA 1.010 57.060 56.048 0.003 0.000 1.354 239 H CB -0.501 29.262 29.762 0.003 0.000 1.397 239 H HN 0.289 nan 8.280 nan 0.000 0.516 240 D N 0.202 120.690 120.400 0.148 0.000 2.264 240 D HA -0.128 4.504 4.640 -0.013 0.000 0.208 240 D C 2.247 178.602 176.300 0.092 0.000 0.966 240 D CA 0.597 54.657 54.000 0.100 0.000 0.864 240 D CB 0.212 41.069 40.800 0.095 0.000 0.933 240 D HN 0.133 nan 8.370 nan 0.000 0.499 241 Q N -0.144 119.705 119.800 0.081 0.000 2.050 241 Q HA -0.089 4.243 4.340 -0.013 0.000 0.202 241 Q C 1.966 177.985 176.000 0.033 0.000 0.980 241 Q CA 1.098 56.943 55.803 0.070 0.000 0.840 241 Q CB -0.590 28.173 28.738 0.041 0.000 0.898 241 Q HN 0.396 nan 8.270 nan 0.000 0.424 242 L N -0.605 120.640 121.223 0.037 0.000 2.093 242 L HA -0.085 4.247 4.340 -0.013 0.000 0.208 242 L C 2.027 178.921 176.870 0.040 0.000 1.085 242 L CA 1.349 56.205 54.840 0.027 0.000 0.755 242 L CB -0.577 41.515 42.059 0.055 0.000 0.904 242 L HN 0.149 nan 8.230 nan 0.000 0.435 243 V N -0.153 119.791 119.914 0.049 0.000 2.255 243 V HA -0.290 3.822 4.120 -0.013 0.000 0.247 243 V C 2.706 178.803 176.094 0.005 0.000 1.051 243 V CA 1.837 64.158 62.300 0.035 0.000 1.018 243 V CB -0.822 31.023 31.823 0.037 0.000 0.641 243 V HN 0.402 nan 8.190 nan 0.000 0.445 244 K N -0.114 120.309 120.400 0.038 0.000 2.063 244 K HA -0.108 4.205 4.320 -0.013 0.000 0.208 244 K C 2.009 178.665 176.600 0.093 0.000 1.048 244 K CA 1.618 57.956 56.287 0.085 0.000 0.928 244 K CB -0.659 31.941 32.500 0.166 0.000 0.713 244 K HN 0.449 nan 8.250 nan 0.000 0.442 245 I N 0.918 121.443 120.570 -0.074 0.000 2.179 245 I HA -0.259 3.903 4.170 -0.013 0.000 0.242 245 I C 2.417 178.562 176.117 0.047 0.000 1.088 245 I CA 1.193 62.340 61.300 -0.255 0.000 1.357 245 I CB -0.409 37.406 38.000 -0.309 0.000 1.051 245 I HN 0.055 nan 8.210 nan 0.000 0.409 246 A N 0.657 123.541 122.820 0.107 0.000 1.978 246 A HA -0.233 4.079 4.320 -0.013 0.000 0.220 246 A C 2.215 179.846 177.584 0.078 0.000 1.170 246 A CA 1.599 53.748 52.037 0.187 0.000 0.636 246 A CB -0.499 18.605 19.000 0.174 0.000 0.810 246 A HN 0.361 nan 8.150 nan 0.000 0.448 247 K N -0.735 119.623 120.400 -0.069 0.000 2.362 247 K HA 0.022 4.334 4.320 -0.013 0.000 0.200 247 K C 1.436 178.048 176.600 0.020 0.000 1.046 247 K CA 1.071 57.256 56.287 -0.171 0.000 0.952 247 K CB -0.032 32.331 32.500 -0.228 0.000 0.753 247 K HN 0.392 nan 8.250 nan 0.000 0.466 248 V N 0.421 120.408 119.914 0.121 0.000 2.743 248 V HA -0.047 4.065 4.120 -0.013 0.000 0.237 248 V C 1.786 177.881 176.094 0.000 0.000 1.113 248 V CA 0.657 63.037 62.300 0.133 0.000 1.141 248 V CB -0.054 31.977 31.823 0.347 0.000 0.873 248 V HN 0.165 nan 8.190 nan 0.000 0.486 249 L N 0.591 121.843 121.223 0.049 0.000 2.395 249 L HA 0.356 4.688 4.340 -0.013 0.000 0.218 249 L C 1.106 178.045 176.870 0.115 0.000 1.130 249 L CA 0.965 55.797 54.840 -0.014 0.000 0.826 249 L CB -0.722 41.208 42.059 -0.215 0.000 0.941 249 L HN 0.571 nan 8.230 nan 0.000 0.451 250 G N -0.565 108.342 108.800 0.178 0.000 2.692 250 G HA2 -0.239 3.713 3.960 -0.013 0.000 0.686 250 G HA3 -0.239 3.713 3.960 -0.013 0.000 0.686 250 G C 0.248 175.321 174.900 0.288 0.000 1.243 250 G CA -0.167 45.056 45.100 0.206 0.000 0.782 250 G HN 0.007 nan 8.290 nan 0.000 0.625 251 T N -0.796 113.883 114.554 0.209 0.000 3.043 251 T HA 0.034 4.376 4.350 -0.013 0.000 0.263 251 T C 1.863 176.608 174.700 0.076 0.000 1.094 251 T CA 2.078 64.262 62.100 0.141 0.000 1.127 251 T CB -0.243 68.697 68.868 0.120 0.000 0.905 251 T HN 0.480 nan 8.240 nan 0.000 0.490 252 D N 0.875 121.333 120.400 0.095 0.000 2.144 252 D HA 0.005 4.637 4.640 -0.013 0.000 0.199 252 D C 2.203 178.552 176.300 0.083 0.000 0.984 252 D CA 1.321 55.363 54.000 0.071 0.000 0.834 252 D CB -0.696 40.148 40.800 0.073 0.000 0.955 252 D HN 0.542 nan 8.370 nan 0.000 0.465 253 G N 0.442 109.341 108.800 0.164 0.000 2.421 253 G HA2 -0.165 3.788 3.960 -0.013 0.000 0.217 253 G HA3 -0.165 3.788 3.960 -0.013 0.000 0.217 253 G C 1.563 176.420 174.900 -0.071 0.000 1.143 253 G CA 0.338 45.576 45.100 0.230 0.000 0.784 253 G HN 0.231 nan 8.290 nan 0.000 0.541 254 L N 1.341 122.310 121.223 -0.424 0.000 2.027 254 L HA 0.023 4.355 4.340 -0.013 0.000 0.206 254 L C 2.243 178.998 176.870 -0.191 0.000 1.074 254 L CA 1.800 56.193 54.840 -0.745 0.000 0.745 254 L CB -0.648 41.102 42.059 -0.515 0.000 0.898 254 L HN 0.072 nan 8.230 nan 0.000 0.433 255 N N -0.501 118.146 118.700 -0.088 0.000 2.120 255 N HA -0.141 4.591 4.740 -0.013 0.000 0.188 255 N C 1.908 177.415 175.510 -0.006 0.000 1.024 255 N CA 1.670 54.699 53.050 -0.034 0.000 0.852 255 N CB -0.515 37.961 38.487 -0.018 0.000 1.003 255 N HN 0.295 nan 8.380 nan 0.000 0.424 256 V N 1.082 121.011 119.914 0.025 0.000 2.343 256 V HA -0.242 3.870 4.120 -0.013 0.000 0.247 256 V C 2.138 178.281 176.094 0.083 0.000 1.051 256 V CA 1.460 63.789 62.300 0.049 0.000 1.036 256 V CB -0.709 31.160 31.823 0.078 0.000 0.654 256 V HN 0.275 nan 8.190 nan 0.000 0.451 257 Y N 0.701 120.988 120.300 -0.022 0.000 2.114 257 Y HA -0.194 4.348 4.550 -0.012 0.000 0.284 257 Y C 2.167 178.123 175.900 0.093 0.000 1.143 257 Y CA 1.670 59.803 58.100 0.054 0.000 1.135 257 Y CB -0.436 38.032 38.460 0.012 0.000 0.980 257 Y HN 0.157 nan 8.280 nan 0.000 0.499 258 L N 0.391 121.532 121.223 -0.138 0.000 2.131 258 L HA -0.228 4.104 4.340 -0.013 0.000 0.210 258 L C 2.344 179.138 176.870 -0.126 0.000 1.092 258 L CA 1.908 56.618 54.840 -0.217 0.000 0.759 258 L CB -0.768 41.224 42.059 -0.112 0.000 0.903 258 L HN 0.374 nan 8.230 nan 0.000 0.435 259 N N 0.331 118.983 118.700 -0.080 0.000 2.106 259 N HA -0.242 4.491 4.740 -0.013 0.000 0.188 259 N C 1.981 177.429 175.510 -0.104 0.000 1.029 259 N CA 1.045 54.053 53.050 -0.069 0.000 0.848 259 N CB 0.063 38.524 38.487 -0.043 0.000 1.007 259 N HN 0.161 nan 8.380 nan 0.000 0.423 260 K N -0.413 119.900 120.400 -0.145 0.000 2.009 260 K HA -0.193 4.119 4.320 -0.013 0.000 0.210 260 K C 0.666 177.030 176.600 -0.395 0.000 1.049 260 K CA 1.443 57.558 56.287 -0.286 0.000 0.929 260 K CB -0.198 32.066 32.500 -0.393 0.000 0.714 260 K HN 0.328 nan 8.250 nan 0.000 0.440 261 Y N 1.160 121.373 120.300 -0.144 0.000 2.470 261 Y HA 0.227 4.770 4.550 -0.013 0.000 0.302 261 Y C -0.190 175.641 175.900 -0.114 0.000 1.194 261 Y CA 0.025 58.047 58.100 -0.131 0.000 1.271 261 Y CB -0.001 38.338 38.460 -0.201 0.000 1.092 261 Y HN 0.050 nan 8.280 nan 0.000 0.513 262 R N 0.495 120.977 120.500 -0.029 0.000 3.322 262 R HA -0.208 4.125 4.340 -0.013 0.000 0.253 262 R C -0.797 175.491 176.300 -0.020 0.000 0.987 262 R CA 0.555 56.639 56.100 -0.026 0.000 0.666 262 R CB -2.338 27.953 30.300 -0.014 0.000 1.072 262 R HN 0.382 nan 8.270 nan 0.000 0.447 263 I N 0.634 121.179 120.570 -0.042 0.000 2.493 263 I HA 0.234 4.396 4.170 -0.013 0.000 0.298 263 I C 0.402 176.490 176.117 -0.048 0.000 0.998 263 I CA -0.536 60.735 61.300 -0.048 0.000 1.137 263 I CB 1.905 39.855 38.000 -0.084 0.000 1.310 263 I HN 0.074 nan 8.210 nan 0.000 0.445 264 E N 6.463 126.643 120.200 -0.034 0.000 2.185 264 E HA 0.432 4.775 4.350 -0.013 0.000 0.261 264 E C -0.995 175.590 176.600 -0.025 0.000 0.879 264 E CA -0.638 55.744 56.400 -0.030 0.000 0.756 264 E CB 2.281 31.967 29.700 -0.024 0.000 1.152 264 E HN 0.425 nan 8.360 nan 0.000 0.416 265 L N 1.727 122.933 121.223 -0.028 0.000 2.473 265 L HA 0.082 4.415 4.340 -0.013 0.000 0.268 265 L C 0.695 177.546 176.870 -0.032 0.000 1.215 265 L CA -0.252 54.572 54.840 -0.027 0.000 0.823 265 L CB 0.161 42.201 42.059 -0.032 0.000 1.099 265 L HN 0.536 nan 8.230 nan 0.000 0.483 266 D N 2.063 122.440 120.400 -0.039 0.000 2.417 266 D HA 0.049 4.681 4.640 -0.013 0.000 0.250 266 D C -1.688 174.574 176.300 -0.063 0.000 1.166 266 D CA -1.703 52.270 54.000 -0.045 0.000 0.881 266 D CB 1.378 42.148 40.800 -0.051 0.000 1.164 266 D HN 0.154 nan 8.370 nan 0.000 0.467 267 P HA -0.244 nan 4.420 nan 0.000 0.218 267 P C 1.069 178.334 177.300 -0.058 0.000 1.150 267 P CA 1.978 65.051 63.100 -0.044 0.000 0.841 267 P CB 0.043 31.724 31.700 -0.032 0.000 0.784 268 Q N -1.461 118.294 119.800 -0.075 0.000 2.245 268 Q HA -0.086 4.246 4.340 -0.013 0.000 0.201 268 Q C 1.930 177.849 176.000 -0.135 0.000 0.955 268 Q CA 0.939 56.689 55.803 -0.088 0.000 0.870 268 Q CB -1.146 27.542 28.738 -0.083 0.000 0.945 268 Q HN 0.165 nan 8.270 nan 0.000 0.461 269 L N 0.892 122.000 121.223 -0.192 0.000 2.131 269 L HA 0.018 4.350 4.340 -0.013 0.000 0.206 269 L C 2.278 179.082 176.870 -0.110 0.000 1.087 269 L CA 1.855 56.552 54.840 -0.239 0.000 0.767 269 L CB -0.451 41.413 42.059 -0.324 0.000 0.917 269 L HN 0.383 nan 8.230 nan 0.000 0.441 270 E N -0.408 119.745 120.200 -0.077 0.000 2.051 270 E HA -0.248 4.094 4.350 -0.013 0.000 0.192 270 E C 2.055 178.637 176.600 -0.030 0.000 0.991 270 E CA 1.234 57.608 56.400 -0.042 0.000 0.799 270 E CB -0.104 29.573 29.700 -0.038 0.000 0.748 270 E HN 0.599 nan 8.360 nan 0.000 0.449 271 A N 0.803 123.600 122.820 -0.038 0.000 1.930 271 A HA -0.148 4.165 4.320 -0.013 0.000 0.217 271 A C 2.080 179.654 177.584 -0.015 0.000 1.175 271 A CA 0.950 52.971 52.037 -0.028 0.000 0.627 271 A CB -0.496 18.485 19.000 -0.031 0.000 0.815 271 A HN 0.339 nan 8.150 nan 0.000 0.443 272 L N -0.301 120.907 121.223 -0.025 0.000 2.093 272 L HA -0.081 4.252 4.340 -0.013 0.000 0.208 272 L C 2.381 179.275 176.870 0.040 0.000 1.085 272 L CA 1.563 56.399 54.840 -0.007 0.000 0.755 272 L CB -0.298 41.737 42.059 -0.041 0.000 0.904 272 L HN 0.174 nan 8.230 nan 0.000 0.435 273 V N -0.538 119.400 119.914 0.041 0.000 2.453 273 V HA 0.137 4.249 4.120 -0.013 0.000 0.247 273 V C 1.765 177.961 176.094 0.169 0.000 1.048 273 V CA 0.919 63.279 62.300 0.101 0.000 1.049 273 V CB -1.357 30.507 31.823 0.069 0.000 0.672 273 V HN 0.698 nan 8.190 nan 0.000 0.457 274 G N 0.734 109.571 108.800 0.063 0.000 2.564 274 G HA2 -0.297 3.655 3.960 -0.013 0.000 0.273 274 G HA3 -0.297 3.655 3.960 -0.013 0.000 0.273 274 G C -0.145 174.714 174.900 -0.069 0.000 1.242 274 G CA 0.316 45.403 45.100 -0.021 0.000 0.951 274 G HN 0.561 nan 8.290 nan 0.000 0.564 275 R N 0.146 120.476 120.500 -0.282 0.000 2.561 275 R HA 0.709 5.041 4.340 -0.013 0.000 0.297 275 R C -0.769 175.208 176.300 -0.538 0.000 0.969 275 R CA -0.840 55.115 56.100 -0.241 0.000 0.879 275 R CB 1.959 32.167 30.300 -0.154 0.000 1.178 275 R HN 0.683 nan 8.270 nan 0.000 0.445 276 H N -0.030 119.058 119.070 0.029 0.000 2.996 276 H HA 0.294 4.842 4.556 -0.013 0.000 0.368 276 H C -0.750 174.597 175.328 0.032 0.000 1.185 276 H CA -0.759 55.307 56.048 0.030 0.000 1.160 276 H CB 2.463 32.251 29.762 0.043 0.000 1.820 276 H HN 0.459 nan 8.280 nan 0.000 0.547 277 S N 0.866 116.648 115.700 0.136 0.000 2.610 277 S HA 0.198 4.660 4.470 -0.013 0.000 0.273 277 S C 0.527 175.166 174.600 0.064 0.000 1.274 277 S CA -0.697 57.548 58.200 0.075 0.000 1.023 277 S CB 1.180 64.401 63.200 0.036 0.000 0.962 277 S HN 0.409 nan 8.310 nan 0.000 0.523 278 R N 1.782 122.303 120.500 0.035 0.000 2.449 278 R HA 0.080 4.413 4.340 -0.013 0.000 0.296 278 R C -0.232 176.026 176.300 -0.070 0.000 1.047 278 R CA 0.053 56.145 56.100 -0.014 0.000 1.018 278 R CB 0.240 30.528 30.300 -0.020 0.000 0.962 278 R HN 0.468 nan 8.270 nan 0.000 0.428 279 K N 7.490 127.820 120.400 -0.117 0.000 2.264 279 K HA 0.281 4.594 4.320 -0.013 0.000 0.277 279 K C -2.091 174.357 176.600 -0.253 0.000 1.067 279 K CA -1.972 54.221 56.287 -0.157 0.000 0.900 279 K CB 0.994 33.409 32.500 -0.142 0.000 1.124 279 K HN 0.393 nan 8.250 nan 0.000 0.469 280 P HA -0.138 nan 4.420 nan 0.000 0.265 280 P C -0.068 177.170 177.300 -0.104 0.000 1.187 280 P CA 0.160 63.150 63.100 -0.182 0.000 0.766 280 P CB 0.432 32.094 31.700 -0.063 0.000 0.820 281 W N 1.704 123.104 121.300 0.168 0.000 2.331 281 W HA -0.164 4.489 4.660 -0.012 0.000 0.291 281 W C 2.194 178.827 176.519 0.189 0.000 1.214 281 W CA -0.104 57.395 57.345 0.257 0.000 1.228 281 W CB -0.995 28.617 29.460 0.253 0.000 1.135 281 W HN 0.245 nan 8.180 nan 0.000 0.537 282 L N 0.713 122.118 121.223 0.303 0.000 2.187 282 L HA -0.207 4.125 4.340 -0.013 0.000 0.213 282 L C 2.084 178.980 176.870 0.043 0.000 1.100 282 L CA 1.661 56.615 54.840 0.190 0.000 0.765 282 L CB -0.849 41.285 42.059 0.125 0.000 0.904 282 L HN -0.041 nan 8.230 nan 0.000 0.437 283 K N -1.179 119.159 120.400 -0.103 0.000 2.442 283 K HA -0.110 4.203 4.320 -0.013 0.000 0.198 283 K C 1.420 177.721 176.600 -0.499 0.000 1.044 283 K CA 0.928 57.026 56.287 -0.314 0.000 0.948 283 K CB -0.142 32.086 32.500 -0.453 0.000 0.762 283 K HN 0.231 nan 8.250 nan 0.000 0.472 284 F N 0.219 120.005 119.950 -0.273 0.000 2.776 284 F HA 0.165 4.684 4.527 -0.013 0.000 0.300 284 F C 1.094 176.755 175.800 -0.232 0.000 1.116 284 F CA -0.216 57.508 58.000 -0.459 0.000 1.375 284 F CB 0.058 38.355 39.000 -1.173 0.000 1.109 284 F HN -0.042 nan 8.300 nan 0.000 0.585 285 M N 1.893 121.541 119.600 0.080 0.000 2.238 285 M HA 0.187 4.659 4.480 -0.013 0.000 0.347 285 M C -0.521 175.843 176.300 0.107 0.000 1.173 285 M CA 0.141 55.560 55.300 0.199 0.000 1.147 285 M CB 0.416 33.137 32.600 0.202 0.000 1.547 285 M HN 0.283 nan 8.290 nan 0.000 0.455 286 N N 2.874 121.649 118.700 0.124 0.000 3.277 286 N HA 0.498 5.230 4.740 -0.013 0.000 0.278 286 N C -0.330 175.237 175.510 0.095 0.000 1.544 286 N CA -0.273 52.827 53.050 0.083 0.000 0.869 286 N CB 0.478 39.006 38.487 0.068 0.000 1.584 286 N HN 0.493 nan 8.380 nan 0.000 0.564 287 A N -0.587 122.277 122.820 0.074 0.000 1.972 287 A HA -0.150 4.162 4.320 -0.013 0.000 0.219 287 A C 1.548 179.194 177.584 0.104 0.000 1.169 287 A CA 2.196 54.279 52.037 0.076 0.000 0.635 287 A CB -1.210 17.819 19.000 0.048 0.000 0.810 287 A HN 0.820 nan 8.150 nan 0.000 0.446 288 D N 0.051 120.515 120.400 0.107 0.000 2.149 288 D HA -0.142 4.491 4.640 -0.013 0.000 0.201 288 D C 1.460 177.887 176.300 0.212 0.000 0.972 288 D CA 1.515 55.594 54.000 0.132 0.000 0.835 288 D CB -0.118 40.742 40.800 0.100 0.000 0.966 288 D HN 0.651 nan 8.370 nan 0.000 0.476 289 N N -0.298 118.504 118.700 0.170 0.000 2.236 289 N HA -0.082 4.651 4.740 -0.013 0.000 0.196 289 N C 1.449 176.985 175.510 0.042 0.000 1.114 289 N CA -0.027 53.078 53.050 0.091 0.000 0.859 289 N CB -0.415 38.142 38.487 0.115 0.000 0.982 289 N HN 0.118 nan 8.380 nan 0.000 0.493 290 Q N 2.034 121.925 119.800 0.152 0.000 2.156 290 Q HA -0.332 4.000 4.340 -0.013 0.000 0.211 290 Q C 1.225 177.286 176.000 0.102 0.000 0.995 290 Q CA 2.339 58.219 55.803 0.129 0.000 0.877 290 Q CB -0.670 28.151 28.738 0.137 0.000 0.920 290 Q HN 0.892 nan 8.270 nan 0.000 0.416 291 H N -1.312 117.775 119.070 0.029 0.000 2.545 291 H HA 0.066 4.615 4.556 -0.013 0.000 0.282 291 H C 1.703 177.037 175.328 0.011 0.000 1.020 291 H CA 0.894 56.954 56.048 0.020 0.000 1.243 291 H CB -0.154 29.619 29.762 0.019 0.000 1.377 291 H HN 0.262 nan 8.280 nan 0.000 0.581 292 L N 0.551 121.523 121.223 -0.418 0.000 2.590 292 L HA 0.220 4.553 4.340 -0.013 0.000 0.227 292 L C -0.044 176.699 176.870 -0.212 0.000 1.099 292 L CA -0.337 54.295 54.840 -0.346 0.000 0.872 292 L CB 0.736 42.517 42.059 -0.463 0.000 1.088 292 L HN 0.106 nan 8.230 nan 0.000 0.479 293 V N 0.108 119.938 119.914 -0.139 0.000 2.539 293 V HA 0.543 4.655 4.120 -0.013 0.000 0.292 293 V C 0.203 176.294 176.094 -0.004 0.000 1.045 293 V CA -0.351 61.894 62.300 -0.091 0.000 0.945 293 V CB 1.440 33.270 31.823 0.011 0.000 0.993 293 V HN 0.373 nan 8.190 nan 0.000 0.464 294 S N 3.203 118.911 115.700 0.013 0.000 2.625 294 S HA 0.567 5.029 4.470 -0.013 0.000 0.271 294 S C -2.617 172.022 174.600 0.066 0.000 1.161 294 S CA -1.179 57.054 58.200 0.055 0.000 0.820 294 S CB 1.906 65.152 63.200 0.077 0.000 1.137 294 S HN 0.338 nan 8.310 nan 0.000 0.470 295 P HA -0.089 nan 4.420 nan 0.000 0.216 295 P C 1.409 178.773 177.300 0.106 0.000 1.153 295 P CA 1.390 64.544 63.100 0.090 0.000 0.848 295 P CB -0.004 31.744 31.700 0.081 0.000 0.787 296 E N 0.167 120.445 120.200 0.130 0.000 2.106 296 E HA -0.125 4.217 4.350 -0.013 0.000 0.192 296 E C 1.983 178.648 176.600 0.108 0.000 0.984 296 E CA 1.518 58.046 56.400 0.213 0.000 0.806 296 E CB -1.408 28.442 29.700 0.250 0.000 0.750 296 E HN 0.149 nan 8.360 nan 0.000 0.458 297 A N 2.023 124.857 122.820 0.022 0.000 1.902 297 A HA -0.119 4.194 4.320 -0.013 0.000 0.217 297 A C 2.341 179.822 177.584 -0.172 0.000 1.181 297 A CA 1.337 53.231 52.037 -0.238 0.000 0.623 297 A CB -0.434 18.451 19.000 -0.191 0.000 0.818 297 A HN 0.164 nan 8.150 nan 0.000 0.443 298 I N 0.322 120.833 120.570 -0.097 0.000 2.226 298 I HA -0.208 3.955 4.170 -0.013 0.000 0.245 298 I C 2.172 178.228 176.117 -0.102 0.000 1.100 298 I CA 2.141 63.386 61.300 -0.093 0.000 1.374 298 I CB -1.451 36.606 38.000 0.095 0.000 1.057 298 I HN 0.445 nan 8.210 nan 0.000 0.413 299 D N 0.531 120.944 120.400 0.022 0.000 2.117 299 D HA -0.270 4.362 4.640 -0.013 0.000 0.197 299 D C 2.192 178.488 176.300 -0.007 0.000 0.987 299 D CA 1.110 55.166 54.000 0.094 0.000 0.829 299 D CB -0.145 40.801 40.800 0.244 0.000 0.961 299 D HN 0.175 nan 8.370 nan 0.000 0.460 300 F N 0.784 120.483 119.950 -0.420 0.000 2.069 300 F HA -0.120 4.400 4.527 -0.011 0.000 0.298 300 F C 1.983 177.490 175.800 -0.489 0.000 1.113 300 F CA 1.158 58.704 58.000 -0.757 0.000 1.214 300 F CB -1.017 37.280 39.000 -1.172 0.000 0.978 300 F HN 0.111 nan 8.300 nan 0.000 0.474 301 L N 1.017 121.887 121.223 -0.589 0.000 2.043 301 L HA -0.244 4.089 4.340 -0.013 0.000 0.212 301 L C 1.991 178.437 176.870 -0.707 0.000 1.075 301 L CA 2.579 56.982 54.840 -0.728 0.000 0.752 301 L CB -1.424 40.166 42.059 -0.781 0.000 0.891 301 L HN 0.328 nan 8.230 nan 0.000 0.432 302 D N -0.814 119.273 120.400 -0.521 0.000 2.218 302 D HA -0.213 4.420 4.640 -0.013 0.000 0.204 302 D C 1.847 178.114 176.300 -0.054 0.000 0.976 302 D CA 1.319 55.239 54.000 -0.133 0.000 0.853 302 D CB 0.013 40.891 40.800 0.130 0.000 0.939 302 D HN 0.386 nan 8.370 nan 0.000 0.481 303 K N -0.806 119.505 120.400 -0.149 0.000 2.444 303 K HA 0.160 4.472 4.320 -0.013 0.000 0.193 303 K C 1.379 177.887 176.600 -0.153 0.000 1.024 303 K CA 0.025 56.265 56.287 -0.079 0.000 1.077 303 K CB 0.524 33.023 32.500 -0.002 0.000 0.833 303 K HN 0.247 nan 8.250 nan 0.000 0.517 304 L N -0.124 120.912 121.223 -0.311 0.000 2.349 304 L HA 0.127 4.460 4.340 -0.013 0.000 0.200 304 L C 0.702 177.470 176.870 -0.170 0.000 1.064 304 L CA 0.157 54.813 54.840 -0.307 0.000 0.821 304 L CB 0.200 41.914 42.059 -0.575 0.000 1.027 304 L HN 0.052 nan 8.230 nan 0.000 0.476 305 L N 2.577 123.652 121.223 -0.247 0.000 2.423 305 L HA 0.187 4.519 4.340 -0.013 0.000 0.249 305 L C -0.354 176.634 176.870 0.196 0.000 1.276 305 L CA -0.094 54.620 54.840 -0.209 0.000 1.199 305 L CB -0.470 41.384 42.059 -0.342 0.000 1.407 305 L HN 0.146 nan 8.230 nan 0.000 0.410 306 R N 0.502 121.192 120.500 0.316 0.000 2.514 306 R HA 0.212 4.545 4.340 -0.013 0.000 0.301 306 R C 0.336 176.744 176.300 0.180 0.000 0.962 306 R CA -0.756 55.473 56.100 0.215 0.000 0.882 306 R CB 1.321 31.716 30.300 0.159 0.000 1.143 306 R HN 0.167 nan 8.270 nan 0.000 0.452 307 Y N 0.416 120.725 120.300 0.014 0.000 2.053 307 Y HA -0.237 4.305 4.550 -0.012 0.000 0.277 307 Y C 1.172 176.708 175.900 -0.606 0.000 1.159 307 Y CA 1.641 59.467 58.100 -0.456 0.000 1.125 307 Y CB -0.105 38.035 38.460 -0.534 0.000 0.969 307 Y HN 0.461 nan 8.280 nan 0.000 0.492 308 D N 0.402 120.774 120.400 -0.046 0.000 2.363 308 D HA -0.068 4.564 4.640 -0.013 0.000 0.263 308 D C 1.320 177.678 176.300 0.096 0.000 1.258 308 D CA 0.106 54.199 54.000 0.154 0.000 0.907 308 D CB 0.109 41.071 40.800 0.270 0.000 1.107 308 D HN 0.471 nan 8.370 nan 0.000 0.495 309 H N 2.951 122.096 119.070 0.126 0.000 2.457 309 H HA -0.150 4.398 4.556 -0.013 0.000 0.297 309 H C 0.908 176.318 175.328 0.136 0.000 1.092 309 H CA 0.936 57.046 56.048 0.103 0.000 1.309 309 H CB -0.081 29.717 29.762 0.061 0.000 1.382 309 H HN 0.542 nan 8.280 nan 0.000 0.535 310 Q N 0.572 120.247 119.800 -0.210 0.000 2.364 310 Q HA -0.058 4.275 4.340 -0.013 0.000 0.207 310 Q C 1.532 177.555 176.000 0.038 0.000 0.970 310 Q CA 0.907 56.683 55.803 -0.044 0.000 0.888 310 Q CB 0.181 28.893 28.738 -0.043 0.000 0.951 310 Q HN 0.705 nan 8.270 nan 0.000 0.469 311 E N 0.195 120.431 120.200 0.061 0.000 2.400 311 E HA 0.023 4.366 4.350 -0.013 0.000 0.195 311 E C -0.015 176.636 176.600 0.086 0.000 1.012 311 E CA -0.143 56.305 56.400 0.080 0.000 0.875 311 E CB 0.400 30.159 29.700 0.098 0.000 0.859 311 E HN 0.210 nan 8.360 nan 0.000 0.498 312 R N 1.152 121.712 120.500 0.099 0.000 2.643 312 R HA 0.183 4.516 4.340 -0.013 0.000 0.270 312 R C 0.118 176.463 176.300 0.074 0.000 1.061 312 R CA -0.208 55.945 56.100 0.088 0.000 1.107 312 R CB 0.591 30.965 30.300 0.123 0.000 0.999 312 R HN 0.014 nan 8.270 nan 0.000 0.460 313 L N 1.990 123.245 121.223 0.054 0.000 2.485 313 L HA 0.041 4.374 4.340 -0.013 0.000 0.275 313 L C 1.250 178.171 176.870 0.084 0.000 1.207 313 L CA -0.050 54.837 54.840 0.077 0.000 0.855 313 L CB 0.309 42.430 42.059 0.104 0.000 1.114 313 L HN 0.789 nan 8.230 nan 0.000 0.485 314 T N -0.509 114.096 114.554 0.084 0.000 2.754 314 T HA 0.313 4.655 4.350 -0.013 0.000 0.286 314 T C 1.146 175.911 174.700 0.107 0.000 0.997 314 T CA -0.183 61.973 62.100 0.093 0.000 0.982 314 T CB 1.270 70.165 68.868 0.045 0.000 1.027 314 T HN 0.637 nan 8.240 nan 0.000 0.529 315 A N 0.256 123.154 122.820 0.131 0.000 1.898 315 A HA 0.056 4.369 4.320 -0.013 0.000 0.216 315 A C 2.177 179.775 177.584 0.022 0.000 1.181 315 A CA 1.371 53.446 52.037 0.064 0.000 0.620 315 A CB -1.046 17.965 19.000 0.019 0.000 0.819 315 A HN 0.783 nan 8.150 nan 0.000 0.442 316 L N 0.313 121.564 121.223 0.048 0.000 2.017 316 L HA -0.169 4.164 4.340 -0.013 0.000 0.208 316 L C 2.185 179.079 176.870 0.039 0.000 1.073 316 L CA 2.499 57.356 54.840 0.028 0.000 0.745 316 L CB -0.783 41.306 42.059 0.050 0.000 0.894 316 L HN 0.538 nan 8.230 nan 0.000 0.432 317 E N -0.449 119.787 120.200 0.061 0.000 2.085 317 E HA -0.237 4.105 4.350 -0.013 0.000 0.194 317 E C 2.185 178.873 176.600 0.147 0.000 0.994 317 E CA 1.176 57.630 56.400 0.090 0.000 0.801 317 E CB -0.386 29.369 29.700 0.092 0.000 0.743 317 E HN 0.654 nan 8.360 nan 0.000 0.453 318 A N 1.180 124.102 122.820 0.170 0.000 1.948 318 A HA -0.227 4.085 4.320 -0.013 0.000 0.220 318 A C 2.146 179.832 177.584 0.170 0.000 1.177 318 A CA 1.580 53.787 52.037 0.283 0.000 0.636 318 A CB -0.551 18.636 19.000 0.312 0.000 0.815 318 A HN 0.178 nan 8.150 nan 0.000 0.449 319 M N -0.095 119.521 119.600 0.028 0.000 2.358 319 M HA -0.107 4.366 4.480 -0.013 0.000 0.264 319 M C 1.805 178.224 176.300 0.197 0.000 1.064 319 M CA 1.706 57.018 55.300 0.021 0.000 1.093 319 M CB -0.429 32.130 32.600 -0.069 0.000 1.401 319 M HN 0.663 nan 8.290 nan 0.000 0.440 320 T N -3.867 110.788 114.554 0.170 0.000 3.086 320 T HA 0.041 4.384 4.350 -0.013 0.000 0.250 320 T C 0.570 175.361 174.700 0.152 0.000 1.074 320 T CA -0.312 61.873 62.100 0.141 0.000 0.988 320 T CB -0.384 68.536 68.868 0.085 0.000 0.988 320 T HN 0.298 nan 8.240 nan 0.000 0.530 321 H N 2.662 121.820 119.070 0.146 0.000 2.815 321 H HA 0.129 4.677 4.556 -0.013 0.000 0.350 321 H C -1.785 173.561 175.328 0.031 0.000 1.080 321 H CA -1.391 54.713 56.048 0.093 0.000 1.433 321 H CB 1.529 31.335 29.762 0.073 0.000 1.432 321 H HN -0.042 nan 8.280 nan 0.000 0.592 322 P HA -0.200 nan 4.420 nan 0.000 0.218 322 P C 1.144 178.439 177.300 -0.008 0.000 1.146 322 P CA 1.202 64.240 63.100 -0.102 0.000 0.813 322 P CB -0.247 31.343 31.700 -0.182 0.000 0.778 323 Y N -0.564 119.723 120.300 -0.022 0.000 2.256 323 Y HA -0.165 4.379 4.550 -0.011 0.000 0.288 323 Y C 1.272 176.782 175.900 -0.650 0.000 1.155 323 Y CA 1.490 59.344 58.100 -0.410 0.000 1.203 323 Y CB -0.726 37.255 38.460 -0.798 0.000 0.980 323 Y HN -0.124 nan 8.280 nan 0.000 0.530 324 F N 0.601 120.396 119.950 -0.257 0.000 2.641 324 F HA 0.108 4.627 4.527 -0.013 0.000 0.302 324 F C 2.068 177.632 175.800 -0.393 0.000 1.098 324 F CA 0.066 57.797 58.000 -0.447 0.000 1.318 324 F CB -0.618 38.128 39.000 -0.424 0.000 1.035 324 F HN 0.188 nan 8.300 nan 0.000 0.551 325 Q N 0.560 120.271 119.800 -0.148 0.000 2.077 325 Q HA -0.257 4.075 4.340 -0.013 0.000 0.206 325 Q C 1.663 177.593 176.000 -0.117 0.000 0.989 325 Q CA 1.855 57.592 55.803 -0.111 0.000 0.853 325 Q CB -0.620 28.068 28.738 -0.083 0.000 0.907 325 Q HN 0.401 nan 8.270 nan 0.000 0.418 326 Q N 1.063 120.796 119.800 -0.110 0.000 2.020 326 Q HA -0.106 4.226 4.340 -0.013 0.000 0.202 326 Q C 2.459 178.442 176.000 -0.028 0.000 0.982 326 Q CA 1.685 57.468 55.803 -0.034 0.000 0.838 326 Q CB -1.114 27.663 28.738 0.066 0.000 0.899 326 Q HN 0.335 nan 8.270 nan 0.000 0.423 327 V N 1.922 121.773 119.914 -0.104 0.000 2.227 327 V HA -0.368 3.744 4.120 -0.013 0.000 0.249 327 V C 2.512 178.491 176.094 -0.193 0.000 1.046 327 V CA 2.378 64.578 62.300 -0.167 0.000 1.015 327 V CB -0.918 30.628 31.823 -0.462 0.000 0.648 327 V HN 0.383 nan 8.190 nan 0.000 0.460 328 R N -0.443 119.791 120.500 -0.443 0.000 2.402 328 R HA -0.405 3.927 4.340 -0.013 0.000 0.201 328 R C 2.168 178.454 176.300 -0.023 0.000 1.053 328 R CA 2.810 58.774 56.100 -0.227 0.000 0.698 328 R CB -1.073 29.131 30.300 -0.160 0.000 0.892 328 R HN 0.600 nan 8.270 nan 0.000 0.355 329 A N -0.353 122.456 122.820 -0.019 0.000 1.898 329 A HA -0.011 4.301 4.320 -0.013 0.000 0.216 329 A C 2.316 179.912 177.584 0.020 0.000 1.181 329 A CA 1.820 53.862 52.037 0.008 0.000 0.620 329 A CB -0.784 18.216 19.000 -0.001 0.000 0.819 329 A HN 0.698 nan 8.150 nan 0.000 0.442 330 A N 0.122 122.953 122.820 0.018 0.000 2.001 330 A HA -0.258 4.055 4.320 -0.013 0.000 0.224 330 A C 1.384 178.997 177.584 0.049 0.000 1.203 330 A CA 2.195 54.251 52.037 0.031 0.000 0.667 330 A CB -0.569 18.465 19.000 0.056 0.000 0.823 330 A HN 0.520 nan 8.150 nan 0.000 0.473 331 E N -0.954 119.296 120.200 0.082 0.000 2.351 331 E HA 0.287 4.629 4.350 -0.013 0.000 0.236 331 E C 0.407 177.044 176.600 0.061 0.000 1.341 331 E CA 0.432 56.890 56.400 0.095 0.000 1.579 331 E CB -0.067 29.738 29.700 0.175 0.000 1.393 331 E HN 0.759 nan 8.360 nan 0.000 0.438 332 N N -1.917 116.805 118.700 0.038 0.000 2.670 332 N HA -0.002 4.731 4.740 -0.013 0.000 0.375 332 N C -0.228 175.290 175.510 0.014 0.000 0.688 332 N CA 0.380 53.445 53.050 0.025 0.000 1.787 332 N CB 0.021 38.523 38.487 0.025 0.000 0.939 332 N HN 0.001 nan 8.380 nan 0.000 1.817 333 S N 0.000 115.707 115.700 0.011 0.000 2.498 333 S HA 0.000 4.462 4.470 -0.013 0.000 0.327 333 S CA 0.000 58.202 58.200 0.004 0.000 1.107 333 S CB 0.000 63.202 63.200 0.004 0.000 0.593 333 S HN 0.000 nan 8.310 nan 0.000 0.517