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 1zog_1_A 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 VRAAE 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 0.000 174.744 174.600 0.240 0.000 1.055 7 S CA 0.000 58.369 58.200 0.282 0.000 1.107 7 S CB 0.000 63.440 63.200 0.400 0.000 0.593 8 K N 1.913 122.458 120.400 0.241 0.000 2.502 8 K HA 0.759 5.103 4.320 0.039 0.000 0.257 8 K C -0.523 176.194 176.600 0.194 0.000 0.938 8 K CA -0.623 55.823 56.287 0.265 0.000 0.819 8 K CB 1.836 34.457 32.500 0.201 0.000 1.333 8 K HN 0.887 nan 8.250 nan 0.000 0.434 9 A N 2.692 125.585 122.820 0.123 0.000 2.511 9 A HA 0.131 4.474 4.320 0.039 0.000 0.242 9 A C 0.576 178.192 177.584 0.054 0.000 1.069 9 A CA 0.112 52.114 52.037 -0.058 0.000 0.763 9 A CB 0.222 18.988 19.000 -0.390 0.000 1.001 9 A HN 0.924 nan 8.150 nan 0.000 0.498 10 R N 0.406 120.926 120.500 0.033 0.000 2.280 10 R HA 0.071 4.435 4.340 0.039 0.000 0.207 10 R C 0.331 176.614 176.300 -0.029 0.000 1.043 10 R CA 1.170 57.279 56.100 0.016 0.000 1.006 10 R CB -0.406 29.897 30.300 0.005 0.000 0.885 10 R HN 0.742 nan 8.270 nan 0.000 0.467 11 V N -5.705 114.179 119.914 -0.049 0.000 3.159 11 V HA 0.280 4.424 4.120 0.039 0.000 0.308 11 V C -0.622 175.431 176.094 -0.068 0.000 1.190 11 V CA -1.388 60.783 62.300 -0.216 0.000 1.037 11 V CB 1.321 32.820 31.823 -0.539 0.000 1.060 11 V HN 0.309 nan 8.190 nan 0.000 0.437 12 Y N -0.063 120.258 120.300 0.034 0.000 3.875 12 Y HA -0.298 4.275 4.550 0.038 0.000 0.216 12 Y C 1.756 177.813 175.900 0.262 0.000 1.148 12 Y CA 0.937 59.065 58.100 0.046 0.000 1.629 12 Y CB -2.168 36.168 38.460 -0.207 0.000 1.506 12 Y HN 1.070 nan 8.280 nan 0.000 0.629 13 A N 0.289 123.325 122.820 0.361 0.000 1.969 13 A HA -0.164 4.179 4.320 0.039 0.000 0.218 13 A C 1.890 179.672 177.584 0.329 0.000 1.169 13 A CA 1.739 54.035 52.037 0.432 0.000 0.635 13 A CB -0.325 18.863 19.000 0.313 0.000 0.810 13 A HN 0.524 nan 8.150 nan 0.000 0.445 14 D N -0.885 119.647 120.400 0.220 0.000 2.342 14 D HA 0.127 4.791 4.640 0.039 0.000 0.221 14 D C 1.201 177.573 176.300 0.119 0.000 1.101 14 D CA 0.368 54.451 54.000 0.139 0.000 0.837 14 D CB -0.628 40.230 40.800 0.097 0.000 0.938 14 D HN 0.133 nan 8.370 nan 0.000 0.508 15 V N 1.165 121.175 119.914 0.161 0.000 2.231 15 V HA -0.333 3.810 4.120 0.039 0.000 0.250 15 V C 2.156 178.280 176.094 0.050 0.000 1.058 15 V CA 2.093 64.444 62.300 0.086 0.000 1.022 15 V CB -0.577 31.301 31.823 0.092 0.000 0.640 15 V HN 0.328 nan 8.190 nan 0.000 0.445 16 N N 0.082 118.831 118.700 0.081 0.000 2.216 16 N HA -0.090 4.673 4.740 0.039 0.000 0.183 16 N C 1.709 177.224 175.510 0.008 0.000 1.017 16 N CA 1.412 54.497 53.050 0.057 0.000 0.861 16 N CB -0.340 38.054 38.487 -0.155 0.000 0.986 16 N HN 0.430 nan 8.380 nan 0.000 0.428 17 V N 1.426 121.331 119.914 -0.015 0.000 2.759 17 V HA -0.098 4.045 4.120 0.039 0.000 0.256 17 V C 2.016 178.159 176.094 0.080 0.000 1.080 17 V CA 1.073 63.379 62.300 0.010 0.000 1.101 17 V CB -0.443 31.381 31.823 0.001 0.000 0.698 17 V HN 0.248 nan 8.190 nan 0.000 0.477 18 L N -1.205 120.064 121.223 0.077 0.000 2.585 18 L HA 0.223 4.586 4.340 0.039 0.000 0.226 18 L C 1.122 178.040 176.870 0.080 0.000 1.113 18 L CA 0.148 55.030 54.840 0.071 0.000 0.876 18 L CB -0.088 41.998 42.059 0.045 0.000 1.072 18 L HN 0.205 nan 8.230 nan 0.000 0.468 19 R N 1.387 121.958 120.500 0.117 0.000 2.536 19 R HA 0.348 4.711 4.340 0.039 0.000 0.279 19 R C -2.236 174.206 176.300 0.237 0.000 1.001 19 R CA -1.880 54.285 56.100 0.109 0.000 1.027 19 R CB 0.484 30.761 30.300 -0.038 0.000 1.096 19 R HN -0.174 nan 8.270 nan 0.000 0.502 20 P HA -0.071 nan 4.420 nan 0.000 0.265 20 P C -0.069 177.254 177.300 0.039 0.000 1.193 20 P CA 0.212 63.374 63.100 0.102 0.000 0.765 20 P CB 0.745 32.478 31.700 0.055 0.000 0.823 21 K N 3.145 123.480 120.400 -0.108 0.000 2.160 21 K HA -0.193 4.151 4.320 0.039 0.000 0.206 21 K C 1.677 177.739 176.600 -0.897 0.000 1.047 21 K CA 1.555 57.416 56.287 -0.709 0.000 0.930 21 K CB 0.007 32.177 32.500 -0.550 0.000 0.720 21 K HN 0.491 nan 8.250 nan 0.000 0.450 22 E N -0.042 119.913 120.200 -0.408 0.000 2.472 22 E HA -0.225 4.149 4.350 0.039 0.000 0.200 22 E C 1.520 177.982 176.600 -0.231 0.000 1.046 22 E CA 0.775 56.987 56.400 -0.314 0.000 0.871 22 E CB -0.447 29.155 29.700 -0.163 0.000 0.806 22 E HN 0.554 nan 8.360 nan 0.000 0.533 23 Y N 1.556 121.694 120.300 -0.269 0.000 2.206 23 Y HA -0.120 4.453 4.550 0.039 0.000 0.292 23 Y C 2.055 177.933 175.900 -0.037 0.000 1.123 23 Y CA 2.109 60.191 58.100 -0.030 0.000 1.142 23 Y CB -0.267 38.283 38.460 0.150 0.000 1.006 23 Y HN 0.180 nan 8.280 nan 0.000 0.518 24 W N -0.740 120.448 121.300 -0.187 0.000 3.013 24 W HA 0.224 4.908 4.660 0.040 0.000 0.280 24 W C -0.095 175.983 176.519 -0.736 0.000 1.249 24 W CA 0.253 57.049 57.345 -0.915 0.000 1.577 24 W CB -0.849 28.357 29.460 -0.424 0.000 1.057 24 W HN 0.078 nan 8.180 nan 0.000 0.613 25 D N 2.384 122.272 120.400 -0.853 0.000 2.489 25 D HA -0.042 4.621 4.640 0.039 0.000 0.237 25 D C 1.220 177.265 176.300 -0.424 0.000 1.212 25 D CA -0.239 53.347 54.000 -0.690 0.000 1.058 25 D CB -0.517 39.787 40.800 -0.826 0.000 1.098 25 D HN 0.263 nan 8.370 nan 0.000 0.509 26 Y N 0.736 120.883 120.300 -0.255 0.000 2.373 26 Y HA 0.071 4.644 4.550 0.039 0.000 0.293 26 Y C 1.571 177.429 175.900 -0.070 0.000 1.129 26 Y CA 0.543 58.573 58.100 -0.116 0.000 1.226 26 Y CB -0.527 37.953 38.460 0.033 0.000 1.000 26 Y HN 0.202 nan 8.280 nan 0.000 0.549 27 E N 1.113 121.100 120.200 -0.356 0.000 2.265 27 E HA -0.052 4.322 4.350 0.039 0.000 0.196 27 E C 1.488 178.023 176.600 -0.108 0.000 0.996 27 E CA 0.756 57.057 56.400 -0.165 0.000 0.832 27 E CB -0.129 29.414 29.700 -0.262 0.000 0.756 27 E HN 0.587 nan 8.360 nan 0.000 0.491 28 A N 1.024 123.747 122.820 -0.162 0.000 2.579 28 A HA 0.191 4.535 4.320 0.039 0.000 0.273 28 A C 0.042 177.567 177.584 -0.098 0.000 1.363 28 A CA -0.265 51.691 52.037 -0.133 0.000 0.953 28 A CB -0.171 18.716 19.000 -0.188 0.000 1.034 28 A HN 0.095 nan 8.150 nan 0.000 0.536 29 L N 0.791 121.981 121.223 -0.056 0.000 2.309 29 L HA 0.605 4.968 4.340 0.039 0.000 0.282 29 L C 0.245 177.090 176.870 -0.042 0.000 1.036 29 L CA 0.264 55.075 54.840 -0.049 0.000 0.806 29 L CB 1.724 43.769 42.059 -0.023 0.000 1.220 29 L HN 0.188 nan 8.230 nan 0.000 0.429 30 T N 2.211 116.730 114.554 -0.057 0.000 2.963 30 T HA 0.474 4.847 4.350 0.039 0.000 0.343 30 T C -0.082 174.552 174.700 -0.109 0.000 1.146 30 T CA -0.706 61.368 62.100 -0.044 0.000 1.016 30 T CB 0.168 69.024 68.868 -0.020 0.000 1.046 30 T HN 0.376 nan 8.240 nan 0.000 0.496 31 V N 3.728 123.522 119.914 -0.200 0.000 2.752 31 V HA -0.010 4.133 4.120 0.039 0.000 0.306 31 V C 0.755 176.559 176.094 -0.484 0.000 1.099 31 V CA 0.287 62.292 62.300 -0.491 0.000 1.240 31 V CB -0.139 31.078 31.823 -1.011 0.000 0.887 31 V HN 0.858 nan 8.190 nan 0.000 0.499 32 Q N 3.898 123.449 119.800 -0.414 0.000 2.569 32 Q HA 0.238 4.601 4.340 0.039 0.000 0.226 32 Q C -0.945 174.941 176.000 -0.190 0.000 1.136 32 Q CA -0.248 55.434 55.803 -0.201 0.000 0.947 32 Q CB 0.666 29.340 28.738 -0.106 0.000 1.218 32 Q HN 0.749 nan 8.270 nan 0.000 0.547 33 W N 1.326 122.632 121.300 0.010 0.000 2.210 33 W HA 0.291 4.975 4.660 0.040 0.000 0.330 33 W C 1.100 177.636 176.519 0.028 0.000 1.334 33 W CA -0.279 57.076 57.345 0.017 0.000 1.227 33 W CB 0.438 29.909 29.460 0.019 0.000 1.178 33 W HN 0.560 nan 8.180 nan 0.000 0.560 34 G N 1.041 110.006 108.800 0.276 0.000 2.695 34 G HA2 0.350 4.334 3.960 0.039 0.000 0.213 34 G HA3 0.350 4.334 3.960 0.039 0.000 0.213 34 G C -0.808 174.210 174.900 0.197 0.000 1.406 34 G CA -0.688 44.532 45.100 0.201 0.000 1.049 34 G HN 0.290 nan 8.290 nan 0.000 0.573 35 E N 0.343 120.641 120.200 0.163 0.000 2.081 35 E HA 0.172 4.545 4.350 0.039 0.000 0.281 35 E C 0.698 177.378 176.600 0.132 0.000 0.986 35 E CA -0.590 55.871 56.400 0.101 0.000 0.796 35 E CB 1.717 31.429 29.700 0.019 0.000 1.085 35 E HN 0.501 nan 8.360 nan 0.000 0.398 36 Q N 2.374 122.251 119.800 0.128 0.000 2.515 36 Q HA -0.180 4.184 4.340 0.039 0.000 0.215 36 Q C 0.018 176.073 176.000 0.091 0.000 0.983 36 Q CA 1.753 57.640 55.803 0.140 0.000 0.905 36 Q CB 0.156 28.943 28.738 0.082 0.000 0.961 36 Q HN 0.412 nan 8.270 nan 0.000 0.503 37 D N -0.510 119.899 120.400 0.015 0.000 2.197 37 D HA -0.075 4.588 4.640 0.039 0.000 0.212 37 D C 0.980 177.183 176.300 -0.162 0.000 0.963 37 D CA 0.971 54.942 54.000 -0.048 0.000 0.864 37 D CB -0.180 40.590 40.800 -0.051 0.000 1.009 37 D HN 0.245 nan 8.370 nan 0.000 0.479 38 D N -0.255 119.943 120.400 -0.337 0.000 2.362 38 D HA -0.153 4.510 4.640 0.039 0.000 0.215 38 D C -0.297 175.481 176.300 -0.869 0.000 0.978 38 D CA 1.039 54.636 54.000 -0.673 0.000 0.921 38 D CB -0.009 40.197 40.800 -0.990 0.000 0.895 38 D HN 0.361 nan 8.370 nan 0.000 0.494 39 Y N 0.219 120.529 120.300 0.016 0.000 2.331 39 Y HA 0.419 4.993 4.550 0.040 0.000 0.334 39 Y C 0.163 176.065 175.900 0.003 0.000 0.960 39 Y CA -0.883 57.228 58.100 0.018 0.000 1.130 39 Y CB 1.305 39.785 38.460 0.034 0.000 1.164 39 Y HN -0.324 nan 8.280 nan 0.000 0.458 40 E N 2.204 122.467 120.200 0.104 0.000 2.158 40 E HA 0.441 4.814 4.350 0.039 0.000 0.271 40 E C -0.976 175.648 176.600 0.040 0.000 0.911 40 E CA -0.936 55.489 56.400 0.043 0.000 0.767 40 E CB 2.301 32.005 29.700 0.008 0.000 1.120 40 E HN 0.363 nan 8.360 nan 0.000 0.405 41 V N 4.081 123.984 119.914 -0.017 0.000 2.599 41 V HA -0.064 4.080 4.120 0.039 0.000 0.300 41 V C 0.837 176.933 176.094 0.004 0.000 1.034 41 V CA 0.548 62.819 62.300 -0.047 0.000 1.115 41 V CB 1.219 32.866 31.823 -0.294 0.000 0.934 41 V HN 0.651 nan 8.190 nan 0.000 0.485 42 V N 5.460 125.415 119.914 0.067 0.000 3.048 42 V HA 0.252 4.396 4.120 0.039 0.000 0.241 42 V C 0.508 176.662 176.094 0.100 0.000 1.129 42 V CA 0.778 63.114 62.300 0.060 0.000 1.128 42 V CB 0.197 32.042 31.823 0.036 0.000 0.849 42 V HN 1.005 nan 8.190 nan 0.000 0.475 43 R N 0.224 120.834 120.500 0.183 0.000 2.764 43 R HA 0.318 4.681 4.340 0.039 0.000 0.250 43 R C -0.989 175.497 176.300 0.311 0.000 1.122 43 R CA -0.733 55.495 56.100 0.213 0.000 1.022 43 R CB 0.953 31.328 30.300 0.127 0.000 1.266 43 R HN 0.024 nan 8.270 nan 0.000 0.454 44 K N 2.099 122.704 120.400 0.342 0.000 2.436 44 K HA 0.099 4.442 4.320 0.039 0.000 0.282 44 K C 0.654 177.243 176.600 -0.018 0.000 1.044 44 K CA 0.183 56.497 56.287 0.044 0.000 1.028 44 K CB 0.941 33.402 32.500 -0.065 0.000 0.919 44 K HN 0.580 nan 8.250 nan 0.000 0.474 45 V N 0.855 120.729 119.914 -0.068 0.000 3.380 45 V HA 0.516 4.659 4.120 0.039 0.000 0.307 45 V C 0.349 176.414 176.094 -0.048 0.000 1.434 45 V CA 0.331 62.627 62.300 -0.008 0.000 1.075 45 V CB 0.072 31.940 31.823 0.074 0.000 0.954 45 V HN 0.795 nan 8.190 nan 0.000 0.444 46 G N 0.805 109.527 108.800 -0.130 0.000 2.356 46 G HA2 0.663 4.646 3.960 0.039 0.000 0.294 46 G HA3 0.663 4.646 3.960 0.039 0.000 0.294 46 G C -1.370 173.444 174.900 -0.144 0.000 1.423 46 G CA -0.544 44.500 45.100 -0.094 0.000 0.806 46 G HN 0.940 nan 8.290 nan 0.000 0.527 47 R N -0.476 119.982 120.500 -0.069 0.000 3.262 47 R HA 0.570 4.934 4.340 0.039 0.000 0.270 47 R C -0.172 176.121 176.300 -0.012 0.000 1.147 47 R CA -0.398 55.665 56.100 -0.061 0.000 1.189 47 R CB 0.588 30.836 30.300 -0.087 0.000 1.271 47 R HN 1.417 nan 8.270 nan 0.000 0.447 48 G N 1.497 110.301 108.800 0.007 0.000 2.613 48 G HA2 0.349 4.333 3.960 0.039 0.000 0.303 48 G HA3 0.349 4.333 3.960 0.039 0.000 0.303 48 G C 0.135 175.007 174.900 -0.046 0.000 1.312 48 G CA -0.914 44.191 45.100 0.008 0.000 1.036 48 G HN 0.661 nan 8.290 nan 0.000 0.513 49 K N -1.762 118.539 120.400 -0.165 0.000 2.487 49 K HA 0.156 4.500 4.320 0.039 0.000 0.192 49 K C 0.259 176.637 176.600 -0.371 0.000 1.027 49 K CA 0.898 57.007 56.287 -0.296 0.000 1.054 49 K CB 0.035 32.277 32.500 -0.429 0.000 0.824 49 K HN 0.395 nan 8.250 nan 0.000 0.510 50 Y N 1.071 121.392 120.300 0.035 0.000 2.531 50 Y HA 0.244 4.817 4.550 0.039 0.000 0.249 50 Y C -0.052 175.886 175.900 0.064 0.000 1.168 50 Y CA -0.465 57.663 58.100 0.047 0.000 1.226 50 Y CB 0.768 39.253 38.460 0.041 0.000 1.177 50 Y HN 0.247 nan 8.280 nan 0.000 0.527 51 S N -1.515 114.280 115.700 0.159 0.000 2.683 51 S HA 0.344 4.838 4.470 0.039 0.000 0.278 51 S C -1.442 173.206 174.600 0.079 0.000 1.059 51 S CA -1.235 57.051 58.200 0.145 0.000 0.847 51 S CB 1.633 64.937 63.200 0.173 0.000 1.078 51 S HN 0.102 nan 8.310 nan 0.000 0.456 52 E N 0.474 120.725 120.200 0.085 0.000 2.195 52 E HA 0.675 5.049 4.350 0.039 0.000 0.271 52 E C -1.193 175.315 176.600 -0.152 0.000 0.923 52 E CA -1.047 55.309 56.400 -0.072 0.000 0.790 52 E CB 2.239 31.943 29.700 0.007 0.000 1.155 52 E HN 0.491 nan 8.360 nan 0.000 0.402 53 V N 3.621 123.293 119.914 -0.403 0.000 2.540 53 V HA 0.493 4.637 4.120 0.039 0.000 0.302 53 V C -1.004 174.787 176.094 -0.504 0.000 1.035 53 V CA -0.707 61.450 62.300 -0.238 0.000 0.873 53 V CB 0.750 32.540 31.823 -0.054 0.000 0.992 53 V HN 0.493 nan 8.190 nan 0.000 0.428 54 F N 1.032 121.054 119.950 0.120 0.000 2.576 54 F HA 0.515 5.066 4.527 0.039 0.000 0.313 54 F C 0.223 176.104 175.800 0.136 0.000 1.078 54 F CA -0.915 57.152 58.000 0.113 0.000 0.921 54 F CB 1.532 40.588 39.000 0.095 0.000 1.232 54 F HN 0.488 nan 8.300 nan 0.000 0.459 55 E N 0.737 121.124 120.200 0.311 0.000 2.390 55 E HA 0.569 4.943 4.350 0.039 0.000 0.261 55 E C -0.252 176.460 176.600 0.186 0.000 1.076 55 E CA -0.093 56.448 56.400 0.236 0.000 0.905 55 E CB 1.059 30.842 29.700 0.139 0.000 0.984 55 E HN 0.893 nan 8.360 nan 0.000 0.427 56 G N 2.338 111.209 108.800 0.118 0.000 2.708 56 G HA2 0.512 4.495 3.960 0.039 0.000 0.289 56 G HA3 0.512 4.495 3.960 0.039 0.000 0.289 56 G C -1.635 173.303 174.900 0.062 0.000 1.416 56 G CA -0.781 44.384 45.100 0.108 0.000 0.829 56 G HN 0.607 nan 8.290 nan 0.000 0.480 57 I N 0.117 120.735 120.570 0.081 0.000 2.646 57 I HA 0.489 4.683 4.170 0.039 0.000 0.299 57 I C -0.967 175.220 176.117 0.117 0.000 1.036 57 I CA -1.201 60.136 61.300 0.061 0.000 1.074 57 I CB 2.201 40.212 38.000 0.018 0.000 1.258 57 I HN 0.412 nan 8.210 nan 0.000 0.430 58 N N 5.850 124.618 118.700 0.113 0.000 2.437 58 N HA 0.117 4.881 4.740 0.039 0.000 0.243 58 N C 0.756 176.251 175.510 -0.026 0.000 1.041 58 N CA -0.050 53.052 53.050 0.086 0.000 0.940 58 N CB 1.566 40.139 38.487 0.143 0.000 1.133 58 N HN 0.587 nan 8.380 nan 0.000 0.506 59 V N 3.718 123.573 119.914 -0.099 0.000 2.370 59 V HA -0.300 3.843 4.120 0.039 0.000 0.252 59 V C 1.996 178.047 176.094 -0.071 0.000 1.068 59 V CA 1.580 63.830 62.300 -0.083 0.000 1.061 59 V CB -0.394 31.362 31.823 -0.112 0.000 0.656 59 V HN 0.682 nan 8.190 nan 0.000 0.455 60 N N 1.873 120.517 118.700 -0.093 0.000 2.051 60 N HA -0.149 4.615 4.740 0.039 0.000 0.192 60 N C 1.473 176.969 175.510 -0.024 0.000 1.049 60 N CA 2.041 55.055 53.050 -0.060 0.000 0.845 60 N CB -0.574 37.873 38.487 -0.067 0.000 1.031 60 N HN 0.783 nan 8.380 nan 0.000 0.425 61 N N -0.083 118.613 118.700 -0.006 0.000 2.280 61 N HA 0.076 4.840 4.740 0.039 0.000 0.192 61 N C 0.047 175.566 175.510 0.016 0.000 1.109 61 N CA -0.019 53.038 53.050 0.011 0.000 0.855 61 N CB 0.007 38.511 38.487 0.028 0.000 0.974 61 N HN 0.064 nan 8.380 nan 0.000 0.482 62 N N -0.374 118.332 118.700 0.011 0.000 2.900 62 N HA -0.194 4.569 4.740 0.039 0.000 0.240 62 N C -1.143 174.379 175.510 0.020 0.000 0.953 62 N CA 0.933 53.989 53.050 0.010 0.000 0.950 62 N CB -0.950 37.540 38.487 0.005 0.000 1.102 62 N HN 0.632 nan 8.380 nan 0.000 0.593 63 E N 1.404 121.629 120.200 0.041 0.000 2.392 63 E HA 0.105 4.479 4.350 0.039 0.000 0.264 63 E C 0.399 177.031 176.600 0.052 0.000 1.024 63 E CA 0.199 56.632 56.400 0.055 0.000 0.903 63 E CB 0.829 30.579 29.700 0.082 0.000 0.963 63 E HN 0.091 nan 8.360 nan 0.000 0.432 64 K N 1.127 121.537 120.400 0.016 0.000 2.230 64 K HA 0.240 4.583 4.320 0.039 0.000 0.253 64 K C -0.099 176.555 176.600 0.090 0.000 1.008 64 K CA -0.232 56.012 56.287 -0.072 0.000 0.910 64 K CB 0.415 32.678 32.500 -0.394 0.000 0.994 64 K HN 0.674 nan 8.250 nan 0.000 0.495 65 C N -0.868 118.499 119.300 0.113 0.000 3.321 65 C HA 0.593 5.076 4.460 0.039 0.000 0.329 65 C C -1.392 173.775 174.990 0.296 0.000 1.394 65 C CA -1.193 57.968 59.018 0.237 0.000 1.291 65 C CB 0.559 28.409 27.740 0.184 0.000 1.606 65 C HN 0.574 nan 8.230 nan 0.000 0.463 66 I N 2.086 122.844 120.570 0.312 0.000 2.389 66 I HA 0.460 4.653 4.170 0.039 0.000 0.288 66 I C -0.383 175.906 176.117 0.286 0.000 0.999 66 I CA -0.638 60.861 61.300 0.333 0.000 1.129 66 I CB 1.498 39.697 38.000 0.330 0.000 1.288 66 I HN 0.655 nan 8.210 nan 0.000 0.444 67 I N 6.292 127.031 120.570 0.282 0.000 2.312 67 I HA 0.284 4.478 4.170 0.039 0.000 0.290 67 I C 0.305 176.631 176.117 0.347 0.000 1.008 67 I CA -0.560 60.892 61.300 0.253 0.000 1.226 67 I CB 1.174 39.310 38.000 0.228 0.000 1.371 67 I HN 0.416 nan 8.210 nan 0.000 0.468 68 K N 8.383 128.971 120.400 0.314 0.000 2.347 68 K HA 0.501 4.845 4.320 0.039 0.000 0.262 68 K C -0.812 175.953 176.600 0.276 0.000 1.052 68 K CA -0.489 55.991 56.287 0.322 0.000 0.946 68 K CB 0.709 33.459 32.500 0.418 0.000 1.220 68 K HN 0.584 nan 8.250 nan 0.000 0.450 69 I N 6.381 127.139 120.570 0.312 0.000 2.337 69 I HA 0.147 4.340 4.170 0.039 0.000 0.291 69 I C 0.012 176.263 176.117 0.223 0.000 1.046 69 I CA -0.742 60.716 61.300 0.264 0.000 1.324 69 I CB 0.707 38.898 38.000 0.318 0.000 1.409 69 I HN 0.414 nan 8.210 nan 0.000 0.494 70 L N 7.040 128.379 121.223 0.193 0.000 2.319 70 L HA 0.298 4.661 4.340 0.039 0.000 0.280 70 L C 0.368 177.334 176.870 0.160 0.000 1.099 70 L CA -0.540 54.408 54.840 0.180 0.000 0.828 70 L CB 0.200 42.363 42.059 0.173 0.000 1.150 70 L HN 0.527 nan 8.230 nan 0.000 0.442 71 K N 3.831 124.327 120.400 0.161 0.000 2.326 71 K HA 0.203 4.546 4.320 0.039 0.000 0.275 71 K C -2.165 174.516 176.600 0.136 0.000 1.018 71 K CA -1.526 54.841 56.287 0.134 0.000 0.962 71 K CB 0.137 32.708 32.500 0.118 0.000 0.953 71 K HN 0.292 nan 8.250 nan 0.000 0.475 72 P HA -0.229 nan 4.420 nan 0.000 0.238 72 P C -1.021 176.347 177.300 0.114 0.000 1.066 72 P CA 0.473 63.630 63.100 0.095 0.000 0.836 72 P CB 0.073 31.817 31.700 0.073 0.000 0.743 73 V N 4.653 124.634 119.914 0.112 0.000 2.628 73 V HA 0.298 4.441 4.120 0.039 0.000 0.306 73 V C 0.103 176.254 176.094 0.093 0.000 1.045 73 V CA -1.042 61.323 62.300 0.108 0.000 0.905 73 V CB 1.716 33.603 31.823 0.108 0.000 0.997 73 V HN 0.229 nan 8.190 nan 0.000 0.436 74 K N 5.167 125.616 120.400 0.082 0.000 2.412 74 K HA 0.086 4.430 4.320 0.039 0.000 0.284 74 K C 1.252 177.907 176.600 0.092 0.000 1.046 74 K CA -0.068 56.267 56.287 0.079 0.000 0.999 74 K CB 0.624 33.167 32.500 0.072 0.000 0.941 74 K HN 0.699 nan 8.250 nan 0.000 0.474 75 K N 4.441 124.901 120.400 0.100 0.000 2.207 75 K HA -0.301 4.043 4.320 0.039 0.000 0.208 75 K C 1.432 178.106 176.600 0.124 0.000 1.046 75 K CA 1.839 58.198 56.287 0.121 0.000 0.929 75 K CB 0.071 32.641 32.500 0.117 0.000 0.720 75 K HN 0.508 nan 8.250 nan 0.000 0.463 76 K N 0.910 121.383 120.400 0.122 0.000 2.103 76 K HA -0.129 4.215 4.320 0.039 0.000 0.204 76 K C 2.229 178.941 176.600 0.186 0.000 1.052 76 K CA 1.234 57.623 56.287 0.170 0.000 0.945 76 K CB -0.020 32.576 32.500 0.160 0.000 0.722 76 K HN 0.120 nan 8.250 nan 0.000 0.443 77 K N 0.883 121.347 120.400 0.107 0.000 2.103 77 K HA -0.054 4.290 4.320 0.039 0.000 0.204 77 K C 2.056 178.664 176.600 0.014 0.000 1.052 77 K CA 1.057 57.366 56.287 0.036 0.000 0.945 77 K CB -0.047 32.456 32.500 0.004 0.000 0.722 77 K HN 0.171 nan 8.250 nan 0.000 0.443 78 I N 0.671 121.275 120.570 0.057 0.000 2.226 78 I HA -0.261 3.932 4.170 0.039 0.000 0.245 78 I C 1.995 178.133 176.117 0.035 0.000 1.100 78 I CA 1.260 62.595 61.300 0.058 0.000 1.374 78 I CB -0.343 37.720 38.000 0.105 0.000 1.057 78 I HN 0.019 nan 8.210 nan 0.000 0.413 79 K N 0.752 121.195 120.400 0.072 0.000 2.147 79 K HA -0.168 4.176 4.320 0.039 0.000 0.205 79 K C 2.323 178.964 176.600 0.068 0.000 1.049 79 K CA 1.100 57.442 56.287 0.091 0.000 0.936 79 K CB -0.190 32.419 32.500 0.182 0.000 0.722 79 K HN 0.280 nan 8.250 nan 0.000 0.446 80 R N 1.519 121.973 120.500 -0.076 0.000 2.061 80 R HA -0.162 4.201 4.340 0.039 0.000 0.230 80 R C 2.213 178.425 176.300 -0.147 0.000 1.140 80 R CA 1.714 57.562 56.100 -0.420 0.000 0.940 80 R CB -0.092 29.806 30.300 -0.670 0.000 0.839 80 R HN 0.175 nan 8.270 nan 0.000 0.429 81 E N 0.232 120.384 120.200 -0.080 0.000 2.085 81 E HA -0.222 4.151 4.350 0.039 0.000 0.194 81 E C 2.022 178.630 176.600 0.013 0.000 0.994 81 E CA 1.648 58.049 56.400 0.002 0.000 0.801 81 E CB -0.081 29.646 29.700 0.046 0.000 0.743 81 E HN 0.415 nan 8.360 nan 0.000 0.453 82 I N 0.451 121.015 120.570 -0.010 0.000 2.202 82 I HA -0.247 3.947 4.170 0.039 0.000 0.242 82 I C 2.557 178.645 176.117 -0.048 0.000 1.091 82 I CA 1.014 62.287 61.300 -0.044 0.000 1.368 82 I CB -0.194 37.750 38.000 -0.092 0.000 1.058 82 I HN 0.016 nan 8.210 nan 0.000 0.410 83 K N 1.531 121.928 120.400 -0.005 0.000 2.057 83 K HA -0.109 4.234 4.320 0.039 0.000 0.207 83 K C 1.828 178.422 176.600 -0.010 0.000 1.049 83 K CA 1.616 57.923 56.287 0.032 0.000 0.931 83 K CB -0.395 32.208 32.500 0.171 0.000 0.714 83 K HN 0.262 nan 8.250 nan 0.000 0.440 84 I N 0.171 120.705 120.570 -0.060 0.000 2.252 84 I HA -0.266 3.927 4.170 0.039 0.000 0.245 84 I C 1.999 177.934 176.117 -0.302 0.000 1.102 84 I CA 0.976 62.124 61.300 -0.253 0.000 1.385 84 I CB -0.191 37.648 38.000 -0.268 0.000 1.064 84 I HN 0.097 nan 8.210 nan 0.000 0.414 85 L N -0.027 121.071 121.223 -0.208 0.000 2.079 85 L HA -0.260 4.103 4.340 0.039 0.000 0.210 85 L C 2.595 179.367 176.870 -0.162 0.000 1.081 85 L CA 1.498 56.212 54.840 -0.210 0.000 0.752 85 L CB -0.596 41.455 42.059 -0.013 0.000 0.896 85 L HN 0.322 nan 8.230 nan 0.000 0.433 86 Q N -0.454 119.275 119.800 -0.118 0.000 2.119 86 Q HA -0.142 4.222 4.340 0.039 0.000 0.201 86 Q C 1.988 177.948 176.000 -0.066 0.000 0.972 86 Q CA 1.111 56.863 55.803 -0.084 0.000 0.847 86 Q CB -0.032 28.662 28.738 -0.074 0.000 0.903 86 Q HN 0.512 nan 8.270 nan 0.000 0.433 87 N N 0.355 118.995 118.700 -0.100 0.000 2.270 87 N HA -0.064 4.700 4.740 0.039 0.000 0.181 87 N C 1.464 176.978 175.510 0.006 0.000 1.016 87 N CA 0.938 53.966 53.050 -0.037 0.000 0.870 87 N CB 0.131 38.525 38.487 -0.155 0.000 0.979 87 N HN 0.253 nan 8.380 nan 0.000 0.431 88 L N -0.059 121.099 121.223 -0.108 0.000 2.592 88 L HA 0.191 4.554 4.340 0.039 0.000 0.227 88 L C 0.637 177.509 176.870 0.004 0.000 1.127 88 L CA -0.344 54.482 54.840 -0.023 0.000 0.884 88 L CB 0.191 42.039 42.059 -0.350 0.000 1.065 88 L HN 0.022 nan 8.230 nan 0.000 0.457 89 C N 1.774 121.049 119.300 -0.042 0.000 2.663 89 C HA 0.414 4.898 4.460 0.039 0.000 0.398 89 C C 1.611 176.585 174.990 -0.027 0.000 1.356 89 C CA 0.869 59.866 59.018 -0.036 0.000 1.629 89 C CB -1.321 26.401 27.740 -0.030 0.000 2.402 89 C HN 0.846 nan 8.230 nan 0.000 0.598 90 G N 4.307 113.065 108.800 -0.070 0.000 2.428 90 G HA2 -0.048 3.935 3.960 0.039 0.000 0.199 90 G HA3 -0.048 3.935 3.960 0.039 0.000 0.199 90 G C 0.522 175.271 174.900 -0.251 0.000 1.005 90 G CA 0.072 45.109 45.100 -0.105 0.000 0.671 90 G HN 1.221 nan 8.290 nan 0.000 0.485 91 G N 1.746 110.295 108.800 -0.419 0.000 2.614 91 G HA2 0.492 4.476 3.960 0.039 0.000 0.239 91 G HA3 0.492 4.476 3.960 0.039 0.000 0.239 91 G C -1.503 173.014 174.900 -0.637 0.000 1.240 91 G CA 0.001 44.418 45.100 -1.138 0.000 0.842 91 G HN 0.335 nan 8.290 nan 0.000 0.584 92 P HA -0.046 nan 4.420 nan 0.000 0.261 92 P C -0.172 177.027 177.300 -0.167 0.000 1.183 92 P CA 0.046 62.973 63.100 -0.289 0.000 0.761 92 P CB 0.362 31.914 31.700 -0.248 0.000 0.785 93 N N 0.398 119.037 118.700 -0.102 0.000 2.686 93 N HA -0.158 4.606 4.740 0.039 0.000 0.249 93 N C -0.087 175.436 175.510 0.022 0.000 1.082 93 N CA 1.031 54.058 53.050 -0.038 0.000 0.725 93 N CB -1.179 37.279 38.487 -0.048 0.000 1.009 93 N HN 0.451 nan 8.380 nan 0.000 0.545 94 I N 0.389 120.966 120.570 0.012 0.000 2.353 94 I HA 0.187 4.381 4.170 0.039 0.000 0.293 94 I C 1.116 177.278 176.117 0.076 0.000 0.992 94 I CA -0.945 60.409 61.300 0.090 0.000 1.268 94 I CB 1.426 39.419 38.000 -0.013 0.000 1.387 94 I HN -0.171 nan 8.210 nan 0.000 0.478 95 V N 7.883 127.890 119.914 0.154 0.000 2.539 95 V HA -0.074 4.069 4.120 0.039 0.000 0.300 95 V C 0.739 176.921 176.094 0.147 0.000 1.019 95 V CA 0.176 62.539 62.300 0.105 0.000 1.160 95 V CB -0.059 31.769 31.823 0.009 0.000 0.901 95 V HN 0.673 nan 8.190 nan 0.000 0.481 96 K N 5.763 126.256 120.400 0.154 0.000 2.349 96 K HA 0.290 4.633 4.320 0.039 0.000 0.288 96 K C -0.477 176.294 176.600 0.284 0.000 1.058 96 K CA -0.479 55.901 56.287 0.156 0.000 0.953 96 K CB 0.935 33.491 32.500 0.093 0.000 0.997 96 K HN 0.623 nan 8.250 nan 0.000 0.477 97 L N 5.565 126.897 121.223 0.182 0.000 2.283 97 L HA 0.111 4.474 4.340 0.039 0.000 0.287 97 L C 0.056 176.860 176.870 -0.110 0.000 1.073 97 L CA 0.136 54.949 54.840 -0.045 0.000 0.822 97 L CB 0.695 42.675 42.059 -0.132 0.000 1.186 97 L HN 0.631 nan 8.230 nan 0.000 0.436 98 L N 3.486 124.614 121.223 -0.158 0.000 2.416 98 L HA 0.415 4.778 4.340 0.039 0.000 0.216 98 L C 0.047 176.837 176.870 -0.132 0.000 1.098 98 L CA 0.573 55.353 54.840 -0.100 0.000 0.840 98 L CB -0.578 41.452 42.059 -0.048 0.000 0.981 98 L HN 0.697 nan 8.230 nan 0.000 0.462 99 D N -1.917 118.335 120.400 -0.246 0.000 2.766 99 D HA 0.310 4.974 4.640 0.039 0.000 0.244 99 D C -1.483 174.672 176.300 -0.242 0.000 1.198 99 D CA -0.382 53.507 54.000 -0.185 0.000 0.739 99 D CB 1.402 42.132 40.800 -0.116 0.000 1.379 99 D HN -0.252 nan 8.370 nan 0.000 0.437 100 I N 1.844 122.327 120.570 -0.144 0.000 2.433 100 I HA 0.589 4.782 4.170 0.039 0.000 0.292 100 I C 0.201 176.394 176.117 0.126 0.000 1.001 100 I CA -0.703 60.530 61.300 -0.111 0.000 1.119 100 I CB 1.751 39.575 38.000 -0.294 0.000 1.289 100 I HN 0.267 nan 8.210 nan 0.000 0.438 101 V N 3.314 123.395 119.914 0.277 0.000 3.167 101 V HA 0.842 4.986 4.120 0.039 0.000 0.310 101 V C -1.089 175.247 176.094 0.404 0.000 1.207 101 V CA -0.939 61.599 62.300 0.396 0.000 1.059 101 V CB 2.356 34.339 31.823 0.267 0.000 1.079 101 V HN 0.866 nan 8.190 nan 0.000 0.446 102 R N -0.042 120.556 120.500 0.163 0.000 2.604 102 R HA 0.516 4.879 4.340 0.039 0.000 0.270 102 R C -1.658 174.603 176.300 -0.064 0.000 1.052 102 R CA -0.534 55.528 56.100 -0.064 0.000 0.902 102 R CB 1.786 31.748 30.300 -0.563 0.000 1.233 102 R HN 0.796 nan 8.270 nan 0.000 0.455 103 D N 2.053 122.425 120.400 -0.047 0.000 2.382 103 D HA -0.063 4.600 4.640 0.039 0.000 0.259 103 D C 1.189 177.458 176.300 -0.053 0.000 1.224 103 D CA 0.225 54.213 54.000 -0.019 0.000 0.894 103 D CB 1.526 42.330 40.800 0.007 0.000 1.127 103 D HN 0.632 nan 8.370 nan 0.000 0.487 104 Q N 3.647 123.431 119.800 -0.027 0.000 2.029 104 Q HA -0.332 4.031 4.340 0.039 0.000 0.209 104 Q C 1.472 177.470 176.000 -0.004 0.000 0.999 104 Q CA 2.267 58.051 55.803 -0.031 0.000 0.857 104 Q CB -0.569 28.170 28.738 0.002 0.000 0.926 104 Q HN 0.796 nan 8.270 nan 0.000 0.415 105 H N -0.755 118.284 119.070 -0.052 0.000 2.387 105 H HA -0.034 4.546 4.556 0.039 0.000 0.299 105 H C 1.194 176.496 175.328 -0.044 0.000 1.099 105 H CA 2.070 58.093 56.048 -0.041 0.000 1.315 105 H CB -0.043 29.702 29.762 -0.028 0.000 1.380 105 H HN 0.415 nan 8.280 nan 0.000 0.513 106 S N -1.264 114.320 115.700 -0.194 0.000 2.900 106 S HA 0.165 4.658 4.470 0.039 0.000 0.253 106 S C 0.893 175.407 174.600 -0.144 0.000 1.029 106 S CA 0.139 58.200 58.200 -0.232 0.000 1.096 106 S CB 0.214 63.307 63.200 -0.177 0.000 1.067 106 S HN 0.584 nan 8.310 nan 0.000 0.610 107 K N 0.337 120.644 120.400 -0.155 0.000 3.572 107 K HA -0.186 4.158 4.320 0.039 0.000 0.306 107 K C -0.620 175.902 176.600 -0.129 0.000 1.286 107 K CA 1.573 57.748 56.287 -0.186 0.000 1.010 107 K CB -2.609 29.801 32.500 -0.151 0.000 1.268 107 K HN 0.460 nan 8.250 nan 0.000 0.438 108 T N 4.106 118.625 114.554 -0.059 0.000 2.792 108 T HA 0.169 4.542 4.350 0.039 0.000 0.286 108 T C -2.478 172.244 174.700 0.037 0.000 0.970 108 T CA -0.450 61.656 62.100 0.009 0.000 1.187 108 T CB 0.868 69.757 68.868 0.035 0.000 0.915 108 T HN 0.246 nan 8.240 nan 0.000 0.529 109 P HA 0.377 nan 4.420 nan 0.000 0.279 109 P C -0.850 176.564 177.300 0.191 0.000 1.239 109 P CA -0.478 62.752 63.100 0.216 0.000 0.789 109 P CB 0.856 32.742 31.700 0.310 0.000 0.933 110 S N 1.918 117.736 115.700 0.196 0.000 2.614 110 S HA 0.487 4.981 4.470 0.039 0.000 0.288 110 S C -0.694 173.945 174.600 0.065 0.000 1.137 110 S CA -0.579 57.706 58.200 0.143 0.000 0.992 110 S CB 0.450 63.726 63.200 0.127 0.000 1.026 110 S HN 0.240 nan 8.310 nan 0.000 0.486 111 L N 4.097 125.327 121.223 0.012 0.000 2.289 111 L HA 0.546 4.910 4.340 0.039 0.000 0.285 111 L C -0.649 176.002 176.870 -0.365 0.000 1.049 111 L CA -0.804 53.890 54.840 -0.243 0.000 0.804 111 L CB 0.829 42.713 42.059 -0.292 0.000 1.195 111 L HN 0.433 nan 8.230 nan 0.000 0.428 112 I N 3.423 123.674 120.570 -0.531 0.000 2.321 112 I HA 0.381 4.575 4.170 0.039 0.000 0.291 112 I C -0.146 175.669 176.117 -0.504 0.000 0.998 112 I CA -0.083 60.929 61.300 -0.479 0.000 1.227 112 I CB 0.741 38.261 38.000 -0.800 0.000 1.368 112 I HN 0.346 nan 8.210 nan 0.000 0.466 113 F N 3.280 123.206 119.950 -0.040 0.000 2.613 113 F HA 0.386 4.937 4.527 0.040 0.000 0.342 113 F C 0.879 176.708 175.800 0.047 0.000 1.066 113 F CA -0.973 57.033 58.000 0.010 0.000 1.002 113 F CB 0.802 39.829 39.000 0.046 0.000 1.319 113 F HN 0.474 nan 8.300 nan 0.000 0.495 114 E N 0.293 120.668 120.200 0.290 0.000 2.404 114 E HA 0.017 4.390 4.350 0.039 0.000 0.261 114 E C -1.511 175.226 176.600 0.228 0.000 1.074 114 E CA -0.406 56.117 56.400 0.206 0.000 0.917 114 E CB 0.689 30.478 29.700 0.148 0.000 0.965 114 E HN 0.582 nan 8.360 nan 0.000 0.433 115 Y N 2.110 122.477 120.300 0.111 0.000 2.299 115 Y HA 0.375 4.949 4.550 0.041 0.000 0.326 115 Y C -1.003 174.947 175.900 0.083 0.000 1.164 115 Y CA -0.730 57.430 58.100 0.100 0.000 1.234 115 Y CB 1.191 39.708 38.460 0.095 0.000 1.219 115 Y HN 0.320 nan 8.280 nan 0.000 0.497 116 V N 6.621 126.001 119.914 -0.890 0.000 2.482 116 V HA 0.161 4.305 4.120 0.039 0.000 0.295 116 V C -0.309 175.236 176.094 -0.915 0.000 1.026 116 V CA -1.305 60.623 62.300 -0.620 0.000 0.856 116 V CB 1.495 33.151 31.823 -0.279 0.000 1.001 116 V HN 0.797 nan 8.190 nan 0.000 0.424 117 N N 4.136 122.501 118.700 -0.558 0.000 2.819 117 N HA 0.013 4.776 4.740 0.039 0.000 0.284 117 N C 0.033 175.481 175.510 -0.104 0.000 1.196 117 N CA 0.156 53.083 53.050 -0.206 0.000 1.114 117 N CB -0.068 38.474 38.487 0.091 0.000 1.437 117 N HN 0.825 nan 8.380 nan 0.000 0.518 118 N N 0.436 119.052 118.700 -0.141 0.000 2.503 118 N HA 0.118 4.882 4.740 0.039 0.000 0.267 118 N C -1.053 174.443 175.510 -0.024 0.000 1.214 118 N CA 0.239 53.246 53.050 -0.073 0.000 0.959 118 N CB 0.702 39.138 38.487 -0.084 0.000 1.142 118 N HN 0.034 nan 8.380 nan 0.000 0.455 119 T N 1.901 116.440 114.554 -0.024 0.000 2.864 119 T HA 0.133 4.506 4.350 0.039 0.000 0.310 119 T C -0.909 173.757 174.700 -0.056 0.000 1.040 119 T CA -0.469 61.618 62.100 -0.023 0.000 0.977 119 T CB 0.348 69.217 68.868 0.001 0.000 0.976 119 T HN 0.609 nan 8.240 nan 0.000 0.459 120 D N 1.691 122.043 120.400 -0.080 0.000 2.601 120 D HA -0.091 4.573 4.640 0.039 0.000 0.229 120 D C 1.237 177.398 176.300 -0.232 0.000 1.140 120 D CA 0.191 54.108 54.000 -0.137 0.000 0.862 120 D CB 0.368 41.043 40.800 -0.208 0.000 1.192 120 D HN 0.508 nan 8.370 nan 0.000 0.480 121 F N 2.471 122.154 119.950 -0.444 0.000 2.216 121 F HA -0.018 4.534 4.527 0.041 0.000 0.300 121 F C 1.731 177.146 175.800 -0.642 0.000 1.085 121 F CA 0.789 58.287 58.000 -0.836 0.000 1.326 121 F CB -0.644 37.458 39.000 -1.497 0.000 1.027 121 F HN 0.282 nan 8.300 nan 0.000 0.497 122 K N 0.412 119.995 120.400 -1.361 0.000 2.360 122 K HA -0.062 4.282 4.320 0.039 0.000 0.201 122 K C 1.898 178.252 176.600 -0.410 0.000 1.046 122 K CA 1.189 56.938 56.287 -0.897 0.000 0.940 122 K CB -0.203 31.767 32.500 -0.883 0.000 0.748 122 K HN 0.402 nan 8.250 nan 0.000 0.465 123 V N 0.096 119.817 119.914 -0.323 0.000 3.572 123 V HA 0.025 4.168 4.120 0.039 0.000 0.260 123 V C 1.290 177.341 176.094 -0.072 0.000 1.324 123 V CA 0.152 62.357 62.300 -0.157 0.000 1.068 123 V CB 0.399 32.143 31.823 -0.131 0.000 0.837 123 V HN 0.169 nan 8.190 nan 0.000 0.450 124 L N -0.431 120.749 121.223 -0.071 0.000 2.102 124 L HA 0.087 4.450 4.340 0.039 0.000 0.202 124 L C 2.290 179.247 176.870 0.146 0.000 1.076 124 L CA 2.174 57.026 54.840 0.020 0.000 0.761 124 L CB -0.856 41.206 42.059 0.004 0.000 0.921 124 L HN 0.343 nan 8.230 nan 0.000 0.444 125 Y N 0.616 120.876 120.300 -0.067 0.000 2.114 125 Y HA -0.128 4.447 4.550 0.042 0.000 0.282 125 Y C -0.206 175.689 175.900 -0.009 0.000 1.165 125 Y CA 1.096 59.178 58.100 -0.029 0.000 1.148 125 Y CB -2.568 35.913 38.460 0.035 0.000 0.972 125 Y HN 0.297 nan 8.280 nan 0.000 0.504 126 P HA -0.102 nan 4.420 nan 0.000 0.225 126 P C 1.561 178.913 177.300 0.088 0.000 1.148 126 P CA 2.225 65.387 63.100 0.102 0.000 0.779 126 P CB -0.210 31.526 31.700 0.060 0.000 0.780 127 T N -4.075 110.530 114.554 0.085 0.000 3.054 127 T HA 0.076 4.449 4.350 0.039 0.000 0.259 127 T C 0.789 175.555 174.700 0.111 0.000 1.092 127 T CA 0.033 62.189 62.100 0.093 0.000 1.121 127 T CB -0.874 68.065 68.868 0.118 0.000 0.912 127 T HN -0.074 nan 8.240 nan 0.000 0.489 128 L N 3.820 125.090 121.223 0.078 0.000 2.540 128 L HA 0.216 4.579 4.340 0.039 0.000 0.276 128 L C 1.256 178.183 176.870 0.096 0.000 1.212 128 L CA -0.390 54.498 54.840 0.081 0.000 0.893 128 L CB 0.171 42.228 42.059 -0.003 0.000 1.138 128 L HN 0.409 nan 8.230 nan 0.000 0.491 129 T N -2.039 112.590 114.554 0.126 0.000 2.788 129 T HA 0.040 4.413 4.350 0.039 0.000 0.280 129 T C 0.814 175.573 174.700 0.099 0.000 0.984 129 T CA -0.653 61.500 62.100 0.089 0.000 0.972 129 T CB 1.357 70.280 68.868 0.093 0.000 1.039 129 T HN 0.620 nan 8.240 nan 0.000 0.530 130 D N -0.631 119.822 120.400 0.089 0.000 2.092 130 D HA -0.201 4.462 4.640 0.039 0.000 0.193 130 D C 1.673 178.008 176.300 0.058 0.000 0.994 130 D CA 1.611 55.661 54.000 0.083 0.000 0.828 130 D CB -0.595 40.251 40.800 0.077 0.000 0.963 130 D HN 0.696 nan 8.370 nan 0.000 0.450 131 Y N 1.078 121.353 120.300 -0.040 0.000 2.224 131 Y HA -0.177 4.398 4.550 0.042 0.000 0.289 131 Y C 1.938 177.832 175.900 -0.009 0.000 1.146 131 Y CA 2.016 60.073 58.100 -0.072 0.000 1.182 131 Y CB -0.222 38.185 38.460 -0.089 0.000 0.983 131 Y HN -0.044 nan 8.280 nan 0.000 0.524 132 D N 0.377 120.862 120.400 0.142 0.000 2.092 132 D HA -0.238 4.425 4.640 0.039 0.000 0.193 132 D C 2.312 178.711 176.300 0.165 0.000 0.994 132 D CA 2.072 56.167 54.000 0.158 0.000 0.828 132 D CB -0.411 40.569 40.800 0.300 0.000 0.963 132 D HN 0.444 nan 8.370 nan 0.000 0.450 133 I N 0.992 121.638 120.570 0.127 0.000 2.118 133 I HA -0.303 3.891 4.170 0.039 0.000 0.241 133 I C 2.621 178.831 176.117 0.155 0.000 1.070 133 I CA 1.243 62.623 61.300 0.134 0.000 1.327 133 I CB -0.171 37.883 38.000 0.091 0.000 1.034 133 I HN -0.039 nan 8.210 nan 0.000 0.405 134 R N -0.299 120.201 120.500 -0.001 0.000 2.096 134 R HA -0.263 4.101 4.340 0.039 0.000 0.240 134 R C 2.402 178.662 176.300 -0.066 0.000 1.139 134 R CA 2.230 58.224 56.100 -0.177 0.000 0.952 134 R CB -0.931 28.964 30.300 -0.675 0.000 0.854 134 R HN 0.392 nan 8.270 nan 0.000 0.436 135 Y N 0.707 120.751 120.300 -0.427 0.000 2.070 135 Y HA -0.316 4.261 4.550 0.044 0.000 0.280 135 Y C 2.052 177.831 175.900 -0.201 0.000 1.148 135 Y CA 1.582 59.416 58.100 -0.442 0.000 1.125 135 Y CB -0.538 37.518 38.460 -0.674 0.000 0.975 135 Y HN -0.034 nan 8.280 nan 0.000 0.492 136 Y N -0.134 120.203 120.300 0.063 0.000 2.181 136 Y HA -0.259 4.314 4.550 0.039 0.000 0.288 136 Y C 2.524 178.376 175.900 -0.080 0.000 1.146 136 Y CA 1.274 59.353 58.100 -0.035 0.000 1.164 136 Y CB -0.621 37.863 38.460 0.041 0.000 0.982 136 Y HN 0.175 nan 8.280 nan 0.000 0.515 137 I N -1.222 119.449 120.570 0.168 0.000 2.286 137 I HA -0.338 3.855 4.170 0.039 0.000 0.248 137 I C 2.179 178.284 176.117 -0.020 0.000 1.115 137 I CA 1.484 62.864 61.300 0.133 0.000 1.392 137 I CB -1.331 36.837 38.000 0.280 0.000 1.065 137 I HN 0.246 nan 8.210 nan 0.000 0.418 138 Y N 2.396 122.591 120.300 -0.175 0.000 2.097 138 Y HA -0.263 4.297 4.550 0.016 0.000 0.282 138 Y C 2.601 178.240 175.900 -0.435 0.000 1.152 138 Y CA 1.838 59.630 58.100 -0.514 0.000 1.136 138 Y CB -0.132 38.067 38.460 -0.435 0.000 0.975 138 Y HN 0.150 nan 8.280 nan 0.000 0.498 139 E N -0.062 119.942 120.200 -0.326 0.000 2.085 139 E HA -0.225 4.148 4.350 0.039 0.000 0.194 139 E C 2.212 178.659 176.600 -0.255 0.000 0.994 139 E CA 1.301 57.506 56.400 -0.325 0.000 0.801 139 E CB -0.829 28.692 29.700 -0.298 0.000 0.743 139 E HN 0.472 nan 8.360 nan 0.000 0.453 140 L N 0.696 121.803 121.223 -0.193 0.000 2.083 140 L HA -0.103 4.261 4.340 0.039 0.000 0.209 140 L C 2.203 178.931 176.870 -0.237 0.000 1.083 140 L CA 1.266 56.004 54.840 -0.171 0.000 0.752 140 L CB -0.500 41.482 42.059 -0.129 0.000 0.899 140 L HN 0.065 nan 8.230 nan 0.000 0.433 141 L N -0.865 120.155 121.223 -0.338 0.000 2.191 141 L HA -0.213 4.150 4.340 0.039 0.000 0.212 141 L C 2.467 179.111 176.870 -0.376 0.000 1.103 141 L CA 1.202 55.808 54.840 -0.390 0.000 0.769 141 L CB -0.408 41.301 42.059 -0.584 0.000 0.908 141 L HN 0.267 nan 8.230 nan 0.000 0.438 142 K N -0.366 119.794 120.400 -0.400 0.000 2.103 142 K HA -0.070 4.273 4.320 0.039 0.000 0.204 142 K C 2.247 178.759 176.600 -0.146 0.000 1.052 142 K CA 1.084 57.196 56.287 -0.291 0.000 0.945 142 K CB -0.174 32.148 32.500 -0.296 0.000 0.722 142 K HN 0.266 nan 8.250 nan 0.000 0.443 143 A N 1.711 124.456 122.820 -0.125 0.000 1.858 143 A HA -0.144 4.200 4.320 0.039 0.000 0.216 143 A C 2.145 179.725 177.584 -0.007 0.000 1.190 143 A CA 1.258 53.293 52.037 -0.002 0.000 0.617 143 A CB -0.759 18.249 19.000 0.013 0.000 0.827 143 A HN 0.129 nan 8.150 nan 0.000 0.443 144 L N -0.645 120.483 121.223 -0.159 0.000 1.989 144 L HA -0.230 4.134 4.340 0.039 0.000 0.211 144 L C 2.494 179.082 176.870 -0.470 0.000 1.071 144 L CA 2.072 56.689 54.840 -0.372 0.000 0.749 144 L CB -0.721 41.103 42.059 -0.392 0.000 0.890 144 L HN 0.509 nan 8.230 nan 0.000 0.431 145 D N -1.068 119.180 120.400 -0.253 0.000 2.178 145 D HA -0.266 4.397 4.640 0.039 0.000 0.201 145 D C 2.024 178.244 176.300 -0.135 0.000 0.980 145 D CA 1.017 54.943 54.000 -0.123 0.000 0.842 145 D CB -0.006 40.757 40.800 -0.062 0.000 0.948 145 D HN 0.309 nan 8.370 nan 0.000 0.472 146 Y N 0.691 120.864 120.300 -0.211 0.000 2.153 146 Y HA -0.162 4.407 4.550 0.033 0.000 0.289 146 Y C 2.565 178.340 175.900 -0.208 0.000 1.127 146 Y CA 1.796 59.775 58.100 -0.203 0.000 1.131 146 Y CB -0.833 37.535 38.460 -0.153 0.000 0.995 146 Y HN 0.348 nan 8.280 nan 0.000 0.505 147 C N -0.314 118.841 119.300 -0.242 0.000 2.425 147 C HA -0.152 4.331 4.460 0.039 0.000 0.277 147 C C 2.457 177.335 174.990 -0.187 0.000 1.280 147 C CA 1.460 60.336 59.018 -0.236 0.000 1.744 147 C CB -1.829 25.992 27.740 0.135 0.000 1.989 147 C HN 0.637 nan 8.230 nan 0.000 0.491 148 H N 1.900 120.790 119.070 -0.301 0.000 2.353 148 H HA -0.120 4.455 4.556 0.032 0.000 0.300 148 H C 2.606 177.346 175.328 -0.981 0.000 1.090 148 H CA 1.652 57.329 56.048 -0.618 0.000 1.327 148 H CB -0.023 29.445 29.762 -0.489 0.000 1.383 148 H HN 0.741 nan 8.280 nan 0.000 0.508 149 S N 0.433 115.495 115.700 -1.064 0.000 2.555 149 S HA -0.075 4.419 4.470 0.039 0.000 0.230 149 S C 1.528 175.645 174.600 -0.804 0.000 0.978 149 S CA 0.571 57.797 58.200 -1.624 0.000 0.934 149 S CB 0.209 62.673 63.200 -1.226 0.000 0.766 149 S HN 0.324 nan 8.310 nan 0.000 0.533 150 Q N 0.368 119.825 119.800 -0.572 0.000 2.247 150 Q HA 0.321 4.685 4.340 0.039 0.000 0.211 150 Q C 1.166 177.162 176.000 -0.005 0.000 0.861 150 Q CA 0.567 56.185 55.803 -0.308 0.000 0.949 150 Q CB 0.500 29.029 28.738 -0.349 0.000 1.115 150 Q HN 0.751 nan 8.270 nan 0.000 0.507 151 G N 1.469 110.280 108.800 0.017 0.000 2.142 151 G HA2 -0.229 3.755 3.960 0.039 0.000 0.225 151 G HA3 -0.229 3.755 3.960 0.039 0.000 0.225 151 G C -0.042 175.078 174.900 0.366 0.000 1.015 151 G CA -0.073 45.227 45.100 0.333 0.000 0.716 151 G HN 0.289 nan 8.290 nan 0.000 0.508 152 I N 0.342 121.080 120.570 0.279 0.000 2.436 152 I HA 0.500 4.693 4.170 0.039 0.000 0.289 152 I C 0.494 176.865 176.117 0.424 0.000 1.010 152 I CA -0.880 60.530 61.300 0.185 0.000 1.098 152 I CB 1.776 39.730 38.000 -0.077 0.000 1.266 152 I HN -0.011 nan 8.210 nan 0.000 0.434 153 M N 4.849 124.628 119.600 0.298 0.000 2.157 153 M HA 0.246 4.750 4.480 0.039 0.000 0.354 153 M C 1.180 177.622 176.300 0.236 0.000 1.170 153 M CA -0.497 54.976 55.300 0.288 0.000 1.060 153 M CB 1.317 33.953 32.600 0.060 0.000 1.615 153 M HN 0.618 nan 8.290 nan 0.000 0.460 154 H N 4.754 123.918 119.070 0.156 0.000 2.357 154 H HA 0.004 4.584 4.556 0.040 0.000 0.301 154 H C 0.531 175.779 175.328 -0.134 0.000 1.082 154 H CA 1.967 57.939 56.048 -0.125 0.000 1.342 154 H CB 0.477 29.985 29.762 -0.423 0.000 1.389 154 H HN 0.742 nan 8.280 nan 0.000 0.511 155 R N -0.131 120.412 120.500 0.072 0.000 4.000 155 R HA -0.195 4.169 4.340 0.039 0.000 0.362 155 R C -0.584 175.734 176.300 0.030 0.000 1.183 155 R CA 1.104 57.203 56.100 -0.001 0.000 1.011 155 R CB -1.630 28.649 30.300 -0.035 0.000 1.501 155 R HN 0.360 nan 8.270 nan 0.000 0.553 156 D N -0.133 120.419 120.400 0.254 0.000 3.216 156 D HA 0.153 4.817 4.640 0.039 0.000 0.348 156 D C -0.643 175.677 176.300 0.033 0.000 1.407 156 D CA -0.156 53.932 54.000 0.147 0.000 0.744 156 D CB 0.737 41.545 40.800 0.013 0.000 1.264 156 D HN -0.032 nan 8.370 nan 0.000 0.543 157 V N 2.190 122.000 119.914 -0.173 0.000 2.637 157 V HA 0.425 4.568 4.120 0.039 0.000 0.296 157 V C 0.380 176.155 176.094 -0.532 0.000 1.046 157 V CA 0.476 62.497 62.300 -0.465 0.000 1.066 157 V CB 0.971 32.581 31.823 -0.355 0.000 0.968 157 V HN 0.413 nan 8.190 nan 0.000 0.483 158 K N 3.049 123.070 120.400 -0.632 0.000 2.960 158 K HA 0.281 4.625 4.320 0.039 0.000 0.296 158 K C -3.067 173.197 176.600 -0.559 0.000 1.092 158 K CA -1.258 54.456 56.287 -0.954 0.000 0.847 158 K CB 0.742 32.593 32.500 -1.082 0.000 1.458 158 K HN 0.123 nan 8.250 nan 0.000 0.359 159 P HA -0.201 nan 4.420 nan 0.000 0.216 159 P C 0.514 177.412 177.300 -0.670 0.000 1.154 159 P CA 1.804 64.437 63.100 -0.778 0.000 0.865 159 P CB -0.155 30.509 31.700 -1.725 0.000 0.789 160 H N -1.688 117.000 119.070 -0.637 0.000 2.426 160 H HA -0.073 4.506 4.556 0.038 0.000 0.298 160 H C 1.121 176.335 175.328 -0.189 0.000 1.107 160 H CA 1.279 57.185 56.048 -0.237 0.000 1.298 160 H CB -1.135 28.573 29.762 -0.090 0.000 1.377 160 H HN 0.172 nan 8.280 nan 0.000 0.519 161 N N 0.242 118.868 118.700 -0.122 0.000 2.268 161 N HA 0.077 4.841 4.740 0.039 0.000 0.204 161 N C -0.735 174.649 175.510 -0.210 0.000 1.124 161 N CA 0.132 53.081 53.050 -0.167 0.000 0.838 161 N CB 1.071 39.432 38.487 -0.210 0.000 0.994 161 N HN 0.061 nan 8.380 nan 0.000 0.489 162 V N 2.069 121.869 119.914 -0.191 0.000 2.305 162 V HA 0.319 4.463 4.120 0.039 0.000 0.275 162 V C -0.075 175.958 176.094 -0.101 0.000 1.020 162 V CA -0.617 61.592 62.300 -0.151 0.000 0.811 162 V CB 1.263 32.997 31.823 -0.148 0.000 1.031 162 V HN 0.057 nan 8.190 nan 0.000 0.439 163 M N 5.474 125.023 119.600 -0.085 0.000 2.217 163 M HA 0.528 5.032 4.480 0.039 0.000 0.354 163 M C -0.444 175.820 176.300 -0.060 0.000 1.225 163 M CA 0.138 55.393 55.300 -0.074 0.000 1.137 163 M CB 0.854 33.402 32.600 -0.087 0.000 1.576 163 M HN 0.399 nan 8.290 nan 0.000 0.461 164 I N 1.818 122.348 120.570 -0.067 0.000 2.534 164 I HA 0.188 4.381 4.170 0.039 0.000 0.288 164 I C -0.709 175.390 176.117 -0.030 0.000 1.077 164 I CA -0.819 60.437 61.300 -0.073 0.000 1.051 164 I CB 2.393 40.250 38.000 -0.238 0.000 1.234 164 I HN 0.478 nan 8.210 nan 0.000 0.425 165 D N 4.842 125.271 120.400 0.049 0.000 2.467 165 D HA 0.155 4.818 4.640 0.039 0.000 0.220 165 D C 1.044 177.468 176.300 0.208 0.000 1.103 165 D CA 0.098 54.150 54.000 0.087 0.000 0.886 165 D CB 0.508 41.349 40.800 0.069 0.000 1.025 165 D HN 0.543 nan 8.370 nan 0.000 0.514 166 H N 2.593 121.705 119.070 0.069 0.000 2.353 166 H HA -0.177 4.402 4.556 0.039 0.000 0.298 166 H C 1.563 176.976 175.328 0.141 0.000 1.103 166 H CA 1.644 57.777 56.048 0.142 0.000 1.293 166 H CB 0.600 30.413 29.762 0.085 0.000 1.372 166 H HN 0.612 nan 8.280 nan 0.000 0.501 167 E N 0.520 120.800 120.200 0.135 0.000 2.058 167 E HA -0.180 4.194 4.350 0.039 0.000 0.194 167 E C 2.099 178.728 176.600 0.049 0.000 0.997 167 E CA 1.240 57.656 56.400 0.027 0.000 0.801 167 E CB -0.077 29.643 29.700 0.032 0.000 0.746 167 E HN 0.504 nan 8.360 nan 0.000 0.450 168 L N -0.116 121.165 121.223 0.097 0.000 2.492 168 L HA 0.134 4.497 4.340 0.039 0.000 0.223 168 L C 0.751 177.704 176.870 0.138 0.000 1.132 168 L CA 0.326 55.223 54.840 0.094 0.000 0.850 168 L CB -0.028 42.087 42.059 0.093 0.000 0.966 168 L HN 0.190 nan 8.230 nan 0.000 0.454 169 R N -0.166 120.473 120.500 0.233 0.000 3.770 169 R HA -0.183 4.180 4.340 0.039 0.000 0.305 169 R C 0.256 176.810 176.300 0.422 0.000 1.184 169 R CA 0.628 56.945 56.100 0.362 0.000 0.823 169 R CB -1.679 28.648 30.300 0.045 0.000 1.285 169 R HN 0.216 nan 8.270 nan 0.000 0.499 170 K N 1.476 122.058 120.400 0.304 0.000 2.183 170 K HA 0.452 4.796 4.320 0.039 0.000 0.274 170 K C -0.582 176.144 176.600 0.210 0.000 1.009 170 K CA -0.376 56.040 56.287 0.214 0.000 0.888 170 K CB 0.934 33.508 32.500 0.123 0.000 1.078 170 K HN 0.160 nan 8.250 nan 0.000 0.459 171 L N 3.872 125.197 121.223 0.170 0.000 2.370 171 L HA 0.611 4.975 4.340 0.039 0.000 0.266 171 L C -1.227 175.668 176.870 0.042 0.000 1.002 171 L CA -0.805 54.104 54.840 0.115 0.000 0.818 171 L CB 1.573 43.734 42.059 0.170 0.000 1.325 171 L HN 0.623 nan 8.230 nan 0.000 0.418 172 R N 3.820 124.326 120.500 0.011 0.000 2.604 172 R HA 0.436 4.799 4.340 0.039 0.000 0.281 172 R C -1.569 174.729 176.300 -0.003 0.000 1.020 172 R CA -0.875 55.233 56.100 0.013 0.000 0.899 172 R CB 2.133 32.437 30.300 0.008 0.000 1.205 172 R HN 0.517 nan 8.270 nan 0.000 0.450 173 L N 5.003 126.254 121.223 0.046 0.000 2.281 173 L HA 0.480 4.844 4.340 0.039 0.000 0.285 173 L C -0.073 176.850 176.870 0.089 0.000 1.074 173 L CA -0.098 54.732 54.840 -0.016 0.000 0.817 173 L CB 0.295 42.357 42.059 0.006 0.000 1.168 173 L HN 0.664 nan 8.230 nan 0.000 0.434 174 I N 0.584 121.105 120.570 -0.082 0.000 3.237 174 I HA 0.644 4.837 4.170 0.039 0.000 0.308 174 I C -0.439 175.563 176.117 -0.190 0.000 1.093 174 I CA -1.003 60.250 61.300 -0.079 0.000 1.001 174 I CB 1.339 39.247 38.000 -0.154 0.000 1.245 174 I HN 0.641 nan 8.210 nan 0.000 0.485 175 D N 1.343 121.653 120.400 -0.149 0.000 3.357 175 D HA -0.212 4.451 4.640 0.039 0.000 0.238 175 D C -1.198 174.917 176.300 -0.310 0.000 1.126 175 D CA 0.766 54.685 54.000 -0.134 0.000 0.984 175 D CB -0.591 40.150 40.800 -0.098 0.000 0.925 175 D HN 0.615 nan 8.370 nan 0.000 0.414 176 W N 1.663 122.883 121.300 -0.133 0.000 3.314 176 W HA 0.494 5.174 4.660 0.034 0.000 0.419 176 W C 1.937 178.331 176.519 -0.208 0.000 1.021 176 W CA -0.084 57.113 57.345 -0.247 0.000 1.935 176 W CB 0.151 29.524 29.460 -0.144 0.000 1.008 176 W HN 0.442 nan 8.180 nan 0.000 0.803 177 G N -0.243 108.515 108.800 -0.071 0.000 2.511 177 G HA2 -0.111 3.872 3.960 0.039 0.000 0.217 177 G HA3 -0.111 3.872 3.960 0.039 0.000 0.217 177 G C 1.166 175.970 174.900 -0.160 0.000 1.133 177 G CA 0.458 45.505 45.100 -0.090 0.000 0.792 177 G HN 0.295 nan 8.290 nan 0.000 0.539 178 L N 0.634 121.732 121.223 -0.207 0.000 2.640 178 L HA 0.407 4.771 4.340 0.039 0.000 0.230 178 L C 1.437 178.213 176.870 -0.155 0.000 1.123 178 L CA -0.533 54.204 54.840 -0.171 0.000 0.900 178 L CB 0.299 42.267 42.059 -0.151 0.000 1.146 178 L HN 0.184 nan 8.230 nan 0.000 0.484 179 A N 0.351 123.063 122.820 -0.179 0.000 2.407 179 A HA 0.447 4.790 4.320 0.039 0.000 0.248 179 A C 0.041 177.610 177.584 -0.024 0.000 1.082 179 A CA 0.126 52.112 52.037 -0.085 0.000 0.785 179 A CB 0.560 19.623 19.000 0.106 0.000 1.020 179 A HN 0.133 nan 8.150 nan 0.000 0.489 180 E N 0.039 120.247 120.200 0.014 0.000 2.390 180 E HA 0.441 4.814 4.350 0.039 0.000 0.277 180 E C -1.521 175.132 176.600 0.089 0.000 0.939 180 E CA -0.425 56.036 56.400 0.102 0.000 0.769 180 E CB 1.424 31.253 29.700 0.215 0.000 1.251 180 E HN 0.456 nan 8.360 nan 0.000 0.450 181 F N 1.307 121.385 119.950 0.215 0.000 2.471 181 F HA 0.111 4.663 4.527 0.041 0.000 0.353 181 F C 0.564 176.399 175.800 0.058 0.000 1.113 181 F CA -0.113 57.985 58.000 0.163 0.000 1.262 181 F CB 0.289 39.409 39.000 0.201 0.000 1.146 181 F HN 0.309 nan 8.300 nan 0.000 0.578 182 Y N 2.913 123.219 120.300 0.010 0.000 2.327 182 Y HA 0.331 4.908 4.550 0.046 0.000 0.336 182 Y C -0.819 174.933 175.900 -0.246 0.000 1.035 182 Y CA -0.849 57.175 58.100 -0.127 0.000 1.165 182 Y CB 0.115 38.364 38.460 -0.351 0.000 1.181 182 Y HN 0.526 nan 8.280 nan 0.000 0.494 183 H N 6.709 125.366 119.070 -0.688 0.000 2.646 183 H HA 0.340 4.920 4.556 0.041 0.000 0.328 183 H C -2.484 172.306 175.328 -0.895 0.000 0.998 183 H CA -2.243 53.421 56.048 -0.639 0.000 1.225 183 H CB 1.239 30.777 29.762 -0.373 0.000 1.457 183 H HN 0.542 nan 8.280 nan 0.000 0.505 184 P HA -0.039 nan 4.420 nan 0.000 0.260 184 P C 0.601 177.804 177.300 -0.162 0.000 1.172 184 P CA 1.032 63.979 63.100 -0.254 0.000 0.760 184 P CB 0.415 32.090 31.700 -0.042 0.000 0.773 185 G N 2.077 110.840 108.800 -0.062 0.000 2.359 185 G HA2 -0.276 3.708 3.960 0.039 0.000 0.298 185 G HA3 -0.276 3.708 3.960 0.039 0.000 0.298 185 G C -0.172 174.654 174.900 -0.123 0.000 1.030 185 G CA 0.160 45.232 45.100 -0.046 0.000 1.149 185 G HN 0.721 nan 8.290 nan 0.000 0.512 186 K N 0.061 120.363 120.400 -0.165 0.000 2.378 186 K HA 0.556 4.900 4.320 0.039 0.000 0.252 186 K C 0.249 176.599 176.600 -0.416 0.000 0.931 186 K CA -0.895 55.191 56.287 -0.335 0.000 0.794 186 K CB 1.223 33.432 32.500 -0.486 0.000 1.181 186 K HN 0.381 nan 8.250 nan 0.000 0.425 187 E N 3.101 123.054 120.200 -0.412 0.000 2.227 187 E HA 0.202 4.576 4.350 0.039 0.000 0.282 187 E C -1.404 174.902 176.600 -0.490 0.000 1.015 187 E CA -0.402 55.801 56.400 -0.329 0.000 0.823 187 E CB 0.652 30.241 29.700 -0.186 0.000 1.081 187 E HN 0.371 nan 8.360 nan 0.000 0.396 188 Y N 1.651 121.752 120.300 -0.331 0.000 2.528 188 Y HA 0.282 4.857 4.550 0.041 0.000 0.335 188 Y C 0.695 176.532 175.900 -0.105 0.000 1.093 188 Y CA -1.381 56.564 58.100 -0.259 0.000 1.134 188 Y CB 1.097 39.280 38.460 -0.462 0.000 1.253 188 Y HN 0.586 nan 8.280 nan 0.000 0.478 189 N N 0.840 119.644 118.700 0.174 0.000 2.458 189 N HA 0.008 4.772 4.740 0.039 0.000 0.258 189 N C 0.345 175.997 175.510 0.237 0.000 1.219 189 N CA 0.283 53.422 53.050 0.149 0.000 0.902 189 N CB 1.301 39.864 38.487 0.126 0.000 1.076 189 N HN 0.633 nan 8.380 nan 0.000 0.455 190 V N 1.380 121.397 119.914 0.173 0.000 3.421 190 V HA 0.329 4.473 4.120 0.039 0.000 0.316 190 V C 0.636 176.774 176.094 0.072 0.000 1.347 190 V CA 0.111 62.514 62.300 0.172 0.000 1.183 190 V CB -0.560 31.334 31.823 0.118 0.000 1.092 190 V HN 0.460 nan 8.190 nan 0.000 0.433 191 R N 1.625 122.169 120.500 0.072 0.000 3.752 191 R HA 0.570 4.934 4.340 0.039 0.000 0.291 191 R C -0.517 175.811 176.300 0.047 0.000 1.433 191 R CA -0.037 56.086 56.100 0.038 0.000 1.518 191 R CB 1.260 31.583 30.300 0.038 0.000 1.413 191 R HN 0.584 nan 8.270 nan 0.000 0.676 192 V N -2.664 117.270 119.914 0.034 0.000 3.102 192 V HA 0.961 5.105 4.120 0.039 0.000 0.312 192 V C -0.008 176.086 176.094 -0.000 0.000 1.135 192 V CA -0.935 61.378 62.300 0.022 0.000 1.022 192 V CB 1.670 33.517 31.823 0.040 0.000 1.056 192 V HN 0.574 nan 8.190 nan 0.000 0.436 193 A N 1.131 123.954 122.820 0.006 0.000 3.277 193 A HA 0.031 4.375 4.320 0.039 0.000 0.654 193 A C 0.257 177.871 177.584 0.051 0.000 0.495 193 A CA 0.441 52.499 52.037 0.035 0.000 0.233 193 A CB -2.185 16.842 19.000 0.045 0.000 3.774 193 A HN 2.063 nan 8.150 nan 0.000 0.535 194 S N 0.221 115.986 115.700 0.108 0.000 2.592 194 S HA 0.370 4.864 4.470 0.039 0.000 0.271 194 S C 1.588 176.192 174.600 0.006 0.000 1.326 194 S CA 0.194 58.436 58.200 0.070 0.000 1.024 194 S CB 1.273 64.574 63.200 0.169 0.000 0.921 194 S HN 0.934 nan 8.310 nan 0.000 0.527 195 R N 0.881 121.250 120.500 -0.219 0.000 2.112 195 R HA -0.197 4.167 4.340 0.039 0.000 0.242 195 R C 1.089 177.230 176.300 -0.264 0.000 1.137 195 R CA 2.034 57.945 56.100 -0.315 0.000 0.944 195 R CB -0.543 29.442 30.300 -0.525 0.000 0.857 195 R HN 0.758 nan 8.270 nan 0.000 0.435 196 Y N -0.909 119.333 120.300 -0.095 0.000 2.651 196 Y HA -0.088 4.485 4.550 0.038 0.000 0.296 196 Y C 0.933 176.525 175.900 -0.513 0.000 1.150 196 Y CA 0.585 58.496 58.100 -0.316 0.000 1.348 196 Y CB -0.098 38.057 38.460 -0.508 0.000 0.983 196 Y HN 0.098 nan 8.280 nan 0.000 0.555 197 F N -0.870 119.245 119.950 0.276 0.000 2.729 197 F HA 0.263 4.814 4.527 0.039 0.000 0.315 197 F C 0.609 176.570 175.800 0.269 0.000 1.102 197 F CA -1.157 57.017 58.000 0.290 0.000 1.204 197 F CB 0.071 39.172 39.000 0.169 0.000 1.052 197 F HN -0.350 nan 8.300 nan 0.000 0.551 198 K N 1.558 122.097 120.400 0.232 0.000 2.412 198 K HA 0.303 4.646 4.320 0.039 0.000 0.284 198 K C 0.884 177.423 176.600 -0.102 0.000 1.046 198 K CA -0.145 56.172 56.287 0.051 0.000 0.999 198 K CB 0.452 32.928 32.500 -0.041 0.000 0.941 198 K HN 0.238 nan 8.250 nan 0.000 0.474 199 G N 3.853 112.474 108.800 -0.298 0.000 2.594 199 G HA2 0.035 4.018 3.960 0.039 0.000 0.243 199 G HA3 0.035 4.018 3.960 0.039 0.000 0.243 199 G C -1.705 172.726 174.900 -0.781 0.000 1.229 199 G CA -1.271 43.278 45.100 -0.919 0.000 0.843 199 G HN 0.378 nan 8.290 nan 0.000 0.578 200 P HA -0.161 nan 4.420 nan 0.000 0.216 200 P C 1.912 179.115 177.300 -0.162 0.000 1.153 200 P CA 1.605 64.408 63.100 -0.495 0.000 0.858 200 P CB 0.169 31.573 31.700 -0.493 0.000 0.789 201 E N 0.177 120.287 120.200 -0.151 0.000 2.209 201 E HA -0.177 4.196 4.350 0.039 0.000 0.196 201 E C 1.827 178.393 176.600 -0.057 0.000 0.993 201 E CA 1.249 57.639 56.400 -0.017 0.000 0.819 201 E CB -1.286 28.338 29.700 -0.126 0.000 0.745 201 E HN 0.312 nan 8.360 nan 0.000 0.477 202 L N 0.229 121.364 121.223 -0.146 0.000 2.240 202 L HA 0.023 4.386 4.340 0.039 0.000 0.211 202 L C 2.538 179.367 176.870 -0.070 0.000 1.106 202 L CA 0.438 55.221 54.840 -0.096 0.000 0.793 202 L CB -0.224 41.738 42.059 -0.161 0.000 0.927 202 L HN 0.076 nan 8.230 nan 0.000 0.446 203 L N -0.297 120.872 121.223 -0.091 0.000 2.492 203 L HA -0.005 4.359 4.340 0.039 0.000 0.223 203 L C 1.548 178.411 176.870 -0.012 0.000 1.132 203 L CA 0.238 55.040 54.840 -0.063 0.000 0.850 203 L CB 0.035 42.048 42.059 -0.077 0.000 0.966 203 L HN 0.197 nan 8.230 nan 0.000 0.454 204 V N -4.704 115.212 119.914 0.004 0.000 3.070 204 V HA 0.270 4.413 4.120 0.039 0.000 0.345 204 V C -0.248 175.844 176.094 -0.003 0.000 1.403 204 V CA -0.488 61.821 62.300 0.015 0.000 1.155 204 V CB -0.394 31.445 31.823 0.028 0.000 1.140 204 V HN 0.368 nan 8.190 nan 0.000 0.505 205 D N 0.450 120.852 120.400 0.003 0.000 2.701 205 D HA -0.235 4.428 4.640 0.039 0.000 0.235 205 D C -0.066 176.233 176.300 -0.003 0.000 1.155 205 D CA 1.354 55.360 54.000 0.010 0.000 0.649 205 D CB -1.317 39.487 40.800 0.007 0.000 1.050 205 D HN 0.654 nan 8.370 nan 0.000 0.425 206 L N 0.726 121.943 121.223 -0.010 0.000 2.302 206 L HA 0.159 4.523 4.340 0.039 0.000 0.285 206 L C 1.172 178.048 176.870 0.010 0.000 1.090 206 L CA -0.266 54.540 54.840 -0.056 0.000 0.866 206 L CB 0.445 42.414 42.059 -0.150 0.000 1.244 206 L HN 0.086 nan 8.230 nan 0.000 0.435 207 Q N 0.996 120.788 119.800 -0.014 0.000 2.389 207 Q HA -0.058 4.305 4.340 0.039 0.000 0.204 207 Q C 0.081 175.990 176.000 -0.151 0.000 0.944 207 Q CA 0.651 56.426 55.803 -0.047 0.000 0.908 207 Q CB 0.214 28.920 28.738 -0.053 0.000 1.002 207 Q HN 0.736 nan 8.270 nan 0.000 0.493 208 D N 0.260 120.606 120.400 -0.090 0.000 2.881 208 D HA -0.032 4.632 4.640 0.039 0.000 0.240 208 D C 0.056 176.351 176.300 -0.008 0.000 1.249 208 D CA -0.402 53.573 54.000 -0.042 0.000 0.839 208 D CB -0.773 40.034 40.800 0.010 0.000 1.042 208 D HN 0.190 nan 8.370 nan 0.000 0.475 209 Y N 0.578 120.875 120.300 -0.005 0.000 2.262 209 Y HA 0.458 5.031 4.550 0.038 0.000 0.368 209 Y C 0.370 176.219 175.900 -0.085 0.000 1.352 209 Y CA -1.007 56.990 58.100 -0.172 0.000 1.760 209 Y CB 0.064 38.367 38.460 -0.262 0.000 1.627 209 Y HN 0.110 nan 8.280 nan 0.000 0.606 210 D N -3.871 116.603 120.400 0.123 0.000 3.309 210 D HA 0.158 4.821 4.640 0.039 0.000 0.335 210 D C 0.256 176.323 176.300 -0.389 0.000 1.393 210 D CA -0.713 53.069 54.000 -0.364 0.000 0.963 210 D CB -0.002 40.346 40.800 -0.753 0.000 1.431 210 D HN 0.305 nan 8.370 nan 0.000 0.583 211 Y N 0.586 120.612 120.300 -0.456 0.000 2.181 211 Y HA -0.189 4.388 4.550 0.045 0.000 0.284 211 Y C 2.721 178.422 175.900 -0.331 0.000 1.179 211 Y CA 1.766 59.459 58.100 -0.678 0.000 1.179 211 Y CB -1.336 36.448 38.460 -1.126 0.000 0.973 211 Y HN 0.426 nan 8.280 nan 0.000 0.519 212 S N 0.167 115.853 115.700 -0.023 0.000 2.420 212 S HA -0.262 4.231 4.470 0.039 0.000 0.237 212 S C 1.984 176.637 174.600 0.087 0.000 1.023 212 S CA 1.285 59.536 58.200 0.084 0.000 0.991 212 S CB -1.065 62.225 63.200 0.150 0.000 0.792 212 S HN 0.456 nan 8.310 nan 0.000 0.488 213 L N 2.643 123.857 121.223 -0.016 0.000 2.013 213 L HA -0.174 4.190 4.340 0.039 0.000 0.212 213 L C 1.700 178.601 176.870 0.052 0.000 1.073 213 L CA 2.196 56.979 54.840 -0.095 0.000 0.753 213 L CB -0.933 40.901 42.059 -0.375 0.000 0.890 213 L HN 0.092 nan 8.230 nan 0.000 0.432 214 D N -0.699 119.759 120.400 0.096 0.000 2.144 214 D HA -0.180 4.483 4.640 0.039 0.000 0.199 214 D C 2.217 178.593 176.300 0.126 0.000 0.984 214 D CA 1.469 55.553 54.000 0.139 0.000 0.834 214 D CB -0.149 40.810 40.800 0.265 0.000 0.955 214 D HN 0.360 nan 8.370 nan 0.000 0.465 215 M N -0.465 119.227 119.600 0.154 0.000 2.159 215 M HA -0.137 4.366 4.480 0.039 0.000 0.263 215 M C 2.149 178.486 176.300 0.062 0.000 1.063 215 M CA 0.794 56.145 55.300 0.084 0.000 1.110 215 M CB -1.215 31.439 32.600 0.089 0.000 1.374 215 M HN 0.324 nan 8.290 nan 0.000 0.411 216 W N 1.403 122.693 121.300 -0.016 0.000 2.355 216 W HA -0.163 4.520 4.660 0.037 0.000 0.309 216 W C 2.088 178.642 176.519 0.057 0.000 1.206 216 W CA 1.816 59.160 57.345 -0.001 0.000 1.284 216 W CB -0.531 28.925 29.460 -0.008 0.000 1.145 216 W HN 0.217 nan 8.180 nan 0.000 0.502 217 S N 1.540 117.424 115.700 0.306 0.000 2.359 217 S HA -0.277 4.217 4.470 0.039 0.000 0.223 217 S C 1.767 176.408 174.600 0.068 0.000 1.039 217 S CA 1.896 60.248 58.200 0.255 0.000 1.042 217 S CB -1.091 62.188 63.200 0.132 0.000 0.915 217 S HN 0.299 nan 8.310 nan 0.000 0.439 218 L N 2.074 123.280 121.223 -0.028 0.000 1.990 218 L HA -0.071 4.292 4.340 0.039 0.000 0.213 218 L C 2.334 179.141 176.870 -0.105 0.000 1.072 218 L CA 2.273 57.066 54.840 -0.078 0.000 0.755 218 L CB -1.418 40.591 42.059 -0.083 0.000 0.889 218 L HN 0.324 nan 8.230 nan 0.000 0.432 219 G N -1.277 107.385 108.800 -0.229 0.000 2.469 219 G HA2 -0.323 3.661 3.960 0.039 0.000 0.219 219 G HA3 -0.323 3.661 3.960 0.039 0.000 0.219 219 G C 1.594 176.283 174.900 -0.352 0.000 1.150 219 G CA 1.187 46.053 45.100 -0.390 0.000 0.763 219 G HN 0.573 nan 8.290 nan 0.000 0.561 220 C N -0.041 119.114 119.300 -0.240 0.000 2.432 220 C HA 0.041 4.524 4.460 0.039 0.000 0.277 220 C C 2.783 177.826 174.990 0.089 0.000 1.249 220 C CA 1.185 60.181 59.018 -0.038 0.000 1.725 220 C CB -0.853 27.083 27.740 0.327 0.000 2.028 220 C HN 0.577 nan 8.230 nan 0.000 0.477 221 M N -0.476 119.239 119.600 0.191 0.000 2.159 221 M HA -0.165 4.339 4.480 0.039 0.000 0.263 221 M C 1.996 178.333 176.300 0.060 0.000 1.063 221 M CA 1.985 57.381 55.300 0.160 0.000 1.110 221 M CB -0.346 32.251 32.600 -0.005 0.000 1.374 221 M HN 0.403 nan 8.290 nan 0.000 0.411 222 F N 0.767 120.605 119.950 -0.187 0.000 2.146 222 F HA -0.006 4.555 4.527 0.057 0.000 0.298 222 F C 2.300 177.868 175.800 -0.388 0.000 1.096 222 F CA 1.383 59.225 58.000 -0.262 0.000 1.275 222 F CB -0.796 38.027 39.000 -0.295 0.000 1.008 222 F HN 0.180 nan 8.300 nan 0.000 0.480 223 A N 0.139 122.623 122.820 -0.561 0.000 1.933 223 A HA -0.063 4.280 4.320 0.039 0.000 0.218 223 A C 2.506 179.817 177.584 -0.455 0.000 1.175 223 A CA 1.707 53.240 52.037 -0.840 0.000 0.628 223 A CB -1.763 16.268 19.000 -1.615 0.000 0.814 223 A HN 0.491 nan 8.150 nan 0.000 0.444 224 G N -0.555 108.118 108.800 -0.211 0.000 2.418 224 G HA2 -0.201 3.783 3.960 0.039 0.000 0.217 224 G HA3 -0.201 3.783 3.960 0.039 0.000 0.217 224 G C 1.647 176.536 174.900 -0.018 0.000 1.158 224 G CA 1.192 46.306 45.100 0.025 0.000 0.771 224 G HN 0.489 nan 8.290 nan 0.000 0.545 225 M N 0.512 120.036 119.600 -0.127 0.000 2.132 225 M HA 0.072 4.575 4.480 0.039 0.000 0.263 225 M C 2.626 178.747 176.300 -0.298 0.000 1.065 225 M CA 1.375 56.571 55.300 -0.174 0.000 1.122 225 M CB -0.433 32.004 32.600 -0.272 0.000 1.365 225 M HN 0.458 nan 8.290 nan 0.000 0.411 226 I N -3.007 117.201 120.570 -0.604 0.000 2.333 226 I HA -0.098 4.095 4.170 0.039 0.000 0.246 226 I C 1.516 177.337 176.117 -0.493 0.000 1.106 226 I CA 1.361 62.255 61.300 -0.677 0.000 1.411 226 I CB -0.549 36.759 38.000 -1.153 0.000 1.082 226 I HN 0.013 nan 8.210 nan 0.000 0.420 227 F N 2.015 121.800 119.950 -0.274 0.000 2.811 227 F HA 0.288 4.839 4.527 0.041 0.000 0.301 227 F C 0.618 176.392 175.800 -0.045 0.000 1.151 227 F CA -0.329 57.601 58.000 -0.117 0.000 1.412 227 F CB -0.303 38.661 39.000 -0.061 0.000 1.113 227 F HN 0.036 nan 8.300 nan 0.000 0.579 228 R N 1.226 121.777 120.500 0.085 0.000 3.127 228 R HA -0.246 4.118 4.340 0.039 0.000 0.247 228 R C -0.061 176.302 176.300 0.106 0.000 0.896 228 R CA 0.470 56.619 56.100 0.083 0.000 0.624 228 R CB -1.981 28.354 30.300 0.058 0.000 1.154 228 R HN 0.423 nan 8.270 nan 0.000 0.474 229 K N 1.360 121.836 120.400 0.127 0.000 2.865 229 K HA 0.133 4.477 4.320 0.039 0.000 0.215 229 K C -0.722 175.921 176.600 0.071 0.000 1.120 229 K CA -0.297 56.044 56.287 0.090 0.000 1.037 229 K CB 0.825 33.396 32.500 0.119 0.000 1.233 229 K HN 0.198 nan 8.250 nan 0.000 0.577 230 E N 3.857 124.082 120.200 0.041 0.000 2.113 230 E HA 0.317 4.691 4.350 0.039 0.000 0.273 230 E C -2.301 174.239 176.600 -0.099 0.000 0.924 230 E CA -2.044 54.387 56.400 0.051 0.000 0.764 230 E CB 1.174 30.973 29.700 0.165 0.000 1.104 230 E HN 0.350 nan 8.360 nan 0.000 0.406 231 P HA 0.089 nan 4.420 nan 0.000 0.276 231 P C -0.139 177.102 177.300 -0.097 0.000 1.252 231 P CA -0.549 62.464 63.100 -0.146 0.000 0.802 231 P CB 0.609 32.063 31.700 -0.409 0.000 1.035 232 F N 0.189 120.000 119.950 -0.232 0.000 2.187 232 F HA 0.184 4.738 4.527 0.044 0.000 0.295 232 F C 0.452 175.987 175.800 -0.442 0.000 1.091 232 F CA 0.729 58.480 58.000 -0.414 0.000 1.308 232 F CB 0.031 38.653 39.000 -0.630 0.000 1.030 232 F HN 0.050 nan 8.300 nan 0.000 0.487 233 F N 0.855 120.761 119.950 -0.075 0.000 2.310 233 F HA 0.195 4.743 4.527 0.037 0.000 0.365 233 F C -0.763 175.046 175.800 0.015 0.000 1.080 233 F CA -1.212 56.742 58.000 -0.076 0.000 1.187 233 F CB -0.440 38.616 39.000 0.093 0.000 1.465 233 F HN -0.154 nan 8.300 nan 0.000 0.496 234 Y N 2.398 122.652 120.300 -0.076 0.000 2.594 234 Y HA 0.544 5.117 4.550 0.038 0.000 0.344 234 Y C 0.416 176.277 175.900 -0.065 0.000 1.185 234 Y CA -1.320 56.671 58.100 -0.182 0.000 1.565 234 Y CB 0.184 38.465 38.460 -0.299 0.000 1.415 234 Y HN 0.488 nan 8.280 nan 0.000 0.488 235 G N 4.284 113.076 108.800 -0.014 0.000 2.335 235 G HA2 0.154 4.138 3.960 0.039 0.000 0.316 235 G HA3 0.154 4.138 3.960 0.039 0.000 0.316 235 G C 0.301 175.094 174.900 -0.178 0.000 1.129 235 G CA -0.425 44.560 45.100 -0.192 0.000 0.899 235 G HN 0.748 nan 8.290 nan 0.000 0.448 236 H N 1.354 120.287 119.070 -0.227 0.000 2.387 236 H HA -0.054 4.526 4.556 0.040 0.000 0.299 236 H C 0.598 175.889 175.328 -0.062 0.000 1.099 236 H CA 1.762 57.720 56.048 -0.150 0.000 1.315 236 H CB 0.384 30.067 29.762 -0.132 0.000 1.380 236 H HN 0.699 nan 8.280 nan 0.000 0.513 237 D N -1.404 119.027 120.400 0.051 0.000 2.596 237 D HA 0.035 4.698 4.640 0.039 0.000 0.234 237 D C 0.617 176.888 176.300 -0.049 0.000 1.181 237 D CA -0.729 53.270 54.000 -0.002 0.000 0.856 237 D CB 0.486 41.304 40.800 0.031 0.000 1.498 237 D HN -0.278 nan 8.370 nan 0.000 0.446 238 N N 0.204 118.831 118.700 -0.122 0.000 2.122 238 N HA -0.251 4.512 4.740 0.039 0.000 0.199 238 N C 1.407 176.841 175.510 -0.126 0.000 1.007 238 N CA 1.712 54.663 53.050 -0.166 0.000 0.892 238 N CB -0.575 37.761 38.487 -0.250 0.000 1.050 238 N HN 0.501 nan 8.380 nan 0.000 0.468 239 H N -0.429 118.631 119.070 -0.017 0.000 2.321 239 H HA -0.074 4.505 4.556 0.039 0.000 0.300 239 H C 1.485 176.804 175.328 -0.014 0.000 1.087 239 H CA 1.413 57.454 56.048 -0.011 0.000 1.319 239 H CB -0.666 29.095 29.762 -0.002 0.000 1.379 239 H HN 0.318 nan 8.280 nan 0.000 0.501 240 D N 0.360 120.827 120.400 0.112 0.000 2.309 240 D HA -0.130 4.534 4.640 0.039 0.000 0.212 240 D C 2.233 178.527 176.300 -0.010 0.000 0.968 240 D CA 0.600 54.620 54.000 0.033 0.000 0.882 240 D CB 0.130 40.933 40.800 0.004 0.000 0.918 240 D HN 0.150 nan 8.370 nan 0.000 0.503 241 Q N -0.369 119.425 119.800 -0.010 0.000 2.123 241 Q HA -0.011 4.353 4.340 0.039 0.000 0.199 241 Q C 1.775 177.753 176.000 -0.036 0.000 0.966 241 Q CA 0.784 56.578 55.803 -0.015 0.000 0.845 241 Q CB -0.394 28.325 28.738 -0.031 0.000 0.907 241 Q HN 0.359 nan 8.270 nan 0.000 0.439 242 L N -0.708 120.506 121.223 -0.015 0.000 2.376 242 L HA 0.020 4.384 4.340 0.039 0.000 0.219 242 L C 1.611 178.491 176.870 0.017 0.000 1.133 242 L CA 1.006 55.842 54.840 -0.005 0.000 0.816 242 L CB -0.098 41.982 42.059 0.034 0.000 0.933 242 L HN 0.098 nan 8.230 nan 0.000 0.449 243 V N -0.847 119.077 119.914 0.016 0.000 2.535 243 V HA -0.117 4.026 4.120 0.039 0.000 0.246 243 V C 2.465 178.544 176.094 -0.024 0.000 1.045 243 V CA 1.071 63.381 62.300 0.016 0.000 1.058 243 V CB -0.574 31.260 31.823 0.019 0.000 0.689 243 V HN 0.336 nan 8.190 nan 0.000 0.461 244 K N 0.132 120.515 120.400 -0.027 0.000 2.148 244 K HA -0.007 4.336 4.320 0.039 0.000 0.204 244 K C 1.978 178.594 176.600 0.026 0.000 1.050 244 K CA 1.313 57.607 56.287 0.012 0.000 0.942 244 K CB -0.328 32.219 32.500 0.078 0.000 0.724 244 K HN 0.420 nan 8.250 nan 0.000 0.446 245 I N 0.973 121.450 120.570 -0.156 0.000 2.162 245 I HA -0.220 3.974 4.170 0.039 0.000 0.238 245 I C 2.484 178.612 176.117 0.018 0.000 1.076 245 I CA 1.039 62.154 61.300 -0.308 0.000 1.353 245 I CB -0.508 37.281 38.000 -0.353 0.000 1.063 245 I HN 0.030 nan 8.210 nan 0.000 0.408 246 A N 0.623 123.511 122.820 0.113 0.000 1.948 246 A HA -0.248 4.095 4.320 0.039 0.000 0.220 246 A C 2.206 179.862 177.584 0.119 0.000 1.177 246 A CA 1.681 53.848 52.037 0.218 0.000 0.636 246 A CB -0.552 18.567 19.000 0.198 0.000 0.815 246 A HN 0.333 nan 8.150 nan 0.000 0.449 247 K N -0.763 119.611 120.400 -0.044 0.000 2.515 247 K HA 0.049 4.393 4.320 0.039 0.000 0.196 247 K C 1.312 177.893 176.600 -0.032 0.000 1.038 247 K CA 0.998 57.151 56.287 -0.225 0.000 0.967 247 K CB 0.010 32.294 32.500 -0.359 0.000 0.780 247 K HN 0.438 nan 8.250 nan 0.000 0.483 248 V N 0.159 120.130 119.914 0.094 0.000 2.854 248 V HA -0.025 4.118 4.120 0.039 0.000 0.236 248 V C 1.772 177.875 176.094 0.015 0.000 1.157 248 V CA 0.400 62.789 62.300 0.148 0.000 1.187 248 V CB 0.061 32.145 31.823 0.435 0.000 0.949 248 V HN 0.144 nan 8.190 nan 0.000 0.488 249 L N 0.755 122.021 121.223 0.071 0.000 2.492 249 L HA 0.377 4.740 4.340 0.039 0.000 0.223 249 L C 1.089 178.070 176.870 0.185 0.000 1.132 249 L CA 0.950 55.818 54.840 0.045 0.000 0.850 249 L CB -0.746 41.234 42.059 -0.132 0.000 0.966 249 L HN 0.581 nan 8.230 nan 0.000 0.454 250 G N 0.169 109.091 108.800 0.203 0.000 2.721 250 G HA2 -0.237 3.747 3.960 0.039 0.000 0.686 250 G HA3 -0.237 3.747 3.960 0.039 0.000 0.686 250 G C 0.534 175.591 174.900 0.261 0.000 1.236 250 G CA -0.129 45.092 45.100 0.203 0.000 0.786 250 G HN 0.189 nan 8.290 nan 0.000 0.616 251 T N -1.621 113.034 114.554 0.168 0.000 3.043 251 T HA 0.080 4.454 4.350 0.039 0.000 0.263 251 T C 1.534 176.242 174.700 0.014 0.000 1.094 251 T CA 1.688 63.837 62.100 0.082 0.000 1.127 251 T CB 0.078 68.986 68.868 0.067 0.000 0.905 251 T HN 0.457 nan 8.240 nan 0.000 0.490 252 D N 1.909 122.337 120.400 0.046 0.000 2.144 252 D HA 0.012 4.675 4.640 0.039 0.000 0.199 252 D C 2.374 178.692 176.300 0.030 0.000 0.984 252 D CA 1.309 55.327 54.000 0.029 0.000 0.834 252 D CB -0.783 40.042 40.800 0.042 0.000 0.955 252 D HN 0.549 nan 8.370 nan 0.000 0.465 253 G N 1.084 109.935 108.800 0.085 0.000 2.421 253 G HA2 -0.226 3.758 3.960 0.039 0.000 0.216 253 G HA3 -0.226 3.758 3.960 0.039 0.000 0.216 253 G C 1.593 176.413 174.900 -0.134 0.000 1.171 253 G CA 0.649 45.832 45.100 0.138 0.000 0.775 253 G HN 0.248 nan 8.290 nan 0.000 0.543 254 L N 1.440 122.334 121.223 -0.549 0.000 2.013 254 L HA -0.116 4.247 4.340 0.039 0.000 0.212 254 L C 2.303 179.031 176.870 -0.237 0.000 1.073 254 L CA 2.371 56.703 54.840 -0.847 0.000 0.753 254 L CB -1.241 40.437 42.059 -0.635 0.000 0.890 254 L HN 0.357 nan 8.230 nan 0.000 0.432 255 N N -1.044 117.582 118.700 -0.124 0.000 2.036 255 N HA -0.232 4.531 4.740 0.039 0.000 0.195 255 N C 1.752 177.255 175.510 -0.012 0.000 1.037 255 N CA 1.820 54.841 53.050 -0.048 0.000 0.855 255 N CB -0.312 38.158 38.487 -0.028 0.000 1.033 255 N HN 0.285 nan 8.380 nan 0.000 0.423 256 V N 0.668 120.591 119.914 0.014 0.000 2.332 256 V HA -0.278 3.866 4.120 0.039 0.000 0.248 256 V C 1.945 178.096 176.094 0.095 0.000 1.055 256 V CA 1.675 64.002 62.300 0.046 0.000 1.038 256 V CB -0.865 31.002 31.823 0.073 0.000 0.651 256 V HN 0.373 nan 8.190 nan 0.000 0.450 257 Y N 0.827 121.122 120.300 -0.008 0.000 2.070 257 Y HA -0.238 4.336 4.550 0.040 0.000 0.280 257 Y C 2.263 178.244 175.900 0.134 0.000 1.148 257 Y CA 1.626 59.786 58.100 0.100 0.000 1.125 257 Y CB -0.644 37.846 38.460 0.051 0.000 0.975 257 Y HN 0.138 nan 8.280 nan 0.000 0.492 258 L N 0.315 121.508 121.223 -0.049 0.000 2.043 258 L HA -0.315 4.048 4.340 0.039 0.000 0.212 258 L C 2.209 179.027 176.870 -0.086 0.000 1.075 258 L CA 1.685 56.445 54.840 -0.134 0.000 0.752 258 L CB -0.721 41.293 42.059 -0.074 0.000 0.891 258 L HN 0.347 nan 8.230 nan 0.000 0.432 259 N N 0.154 118.819 118.700 -0.057 0.000 2.171 259 N HA -0.180 4.583 4.740 0.039 0.000 0.184 259 N C 1.778 177.227 175.510 -0.102 0.000 1.021 259 N CA 1.030 54.043 53.050 -0.061 0.000 0.854 259 N CB -0.205 38.256 38.487 -0.043 0.000 0.994 259 N HN 0.344 nan 8.380 nan 0.000 0.426 260 K N 0.431 120.737 120.400 -0.155 0.000 2.103 260 K HA -0.145 4.198 4.320 0.039 0.000 0.207 260 K C 0.550 176.872 176.600 -0.463 0.000 1.048 260 K CA 1.319 57.409 56.287 -0.328 0.000 0.930 260 K CB -0.069 32.162 32.500 -0.448 0.000 0.716 260 K HN 0.182 nan 8.250 nan 0.000 0.444 261 Y N 0.486 120.728 120.300 -0.098 0.000 2.571 261 Y HA 0.269 4.841 4.550 0.037 0.000 0.275 261 Y C -0.255 175.587 175.900 -0.096 0.000 1.179 261 Y CA -0.363 57.679 58.100 -0.096 0.000 1.242 261 Y CB 0.330 38.693 38.460 -0.162 0.000 1.126 261 Y HN -0.006 nan 8.280 nan 0.000 0.524 262 R N 0.951 121.446 120.500 -0.007 0.000 3.387 262 R HA -0.201 4.163 4.340 0.039 0.000 0.254 262 R C -0.720 175.573 176.300 -0.011 0.000 1.006 262 R CA 0.911 57.003 56.100 -0.013 0.000 0.677 262 R CB -2.432 27.864 30.300 -0.006 0.000 1.063 262 R HN 0.522 nan 8.270 nan 0.000 0.453 263 I N -1.884 118.668 120.570 -0.030 0.000 2.378 263 I HA 0.467 4.661 4.170 0.039 0.000 0.291 263 I C 0.284 176.374 176.117 -0.046 0.000 0.992 263 I CA -1.337 59.937 61.300 -0.044 0.000 1.154 263 I CB 1.817 39.767 38.000 -0.084 0.000 1.315 263 I HN -0.142 nan 8.210 nan 0.000 0.448 264 E N 5.775 125.957 120.200 -0.030 0.000 2.322 264 E HA 0.673 5.046 4.350 0.039 0.000 0.257 264 E C -1.036 175.553 176.600 -0.018 0.000 1.155 264 E CA -0.786 55.600 56.400 -0.023 0.000 0.936 264 E CB 0.969 30.660 29.700 -0.016 0.000 1.130 264 E HN 0.524 nan 8.360 nan 0.000 0.465 265 L N 0.955 122.171 121.223 -0.012 0.000 2.354 265 L HA 0.335 4.698 4.340 0.039 0.000 0.269 265 L C -0.967 175.902 176.870 -0.002 0.000 1.005 265 L CA -0.723 54.117 54.840 -0.001 0.000 0.819 265 L CB 1.854 43.912 42.059 -0.002 0.000 1.311 265 L HN 0.384 nan 8.230 nan 0.000 0.423 266 D N 4.442 124.847 120.400 0.008 0.000 2.371 266 D HA 0.118 4.781 4.640 0.039 0.000 0.256 266 D C -1.599 174.683 176.300 -0.029 0.000 1.193 266 D CA -1.237 52.761 54.000 -0.004 0.000 0.881 266 D CB 1.166 41.974 40.800 0.013 0.000 1.143 266 D HN 0.287 nan 8.370 nan 0.000 0.473 267 P HA -0.308 nan 4.420 nan 0.000 0.226 267 P C 1.408 178.677 177.300 -0.051 0.000 1.154 267 P CA 1.681 64.761 63.100 -0.034 0.000 0.918 267 P CB 0.320 32.003 31.700 -0.028 0.000 0.790 268 Q N -0.558 119.197 119.800 -0.075 0.000 1.975 268 Q HA -0.214 4.150 4.340 0.039 0.000 0.205 268 Q C 2.099 178.014 176.000 -0.140 0.000 0.990 268 Q CA 2.118 57.854 55.803 -0.112 0.000 0.845 268 Q CB -0.720 27.925 28.738 -0.156 0.000 0.913 268 Q HN 0.196 nan 8.270 nan 0.000 0.420 269 L N 0.006 121.112 121.223 -0.195 0.000 2.046 269 L HA -0.120 4.243 4.340 0.039 0.000 0.208 269 L C 2.189 179.028 176.870 -0.051 0.000 1.077 269 L CA 2.422 57.169 54.840 -0.154 0.000 0.747 269 L CB -0.964 41.040 42.059 -0.092 0.000 0.896 269 L HN 0.358 nan 8.230 nan 0.000 0.432 270 E N 0.365 120.542 120.200 -0.039 0.000 2.086 270 E HA -0.312 4.062 4.350 0.039 0.000 0.200 270 E C 2.038 178.628 176.600 -0.018 0.000 1.012 270 E CA 1.782 58.170 56.400 -0.020 0.000 0.812 270 E CB -0.274 29.413 29.700 -0.023 0.000 0.743 270 E HN 0.705 nan 8.360 nan 0.000 0.453 271 A N 0.130 122.933 122.820 -0.028 0.000 2.119 271 A HA 0.005 4.349 4.320 0.039 0.000 0.216 271 A C 1.993 179.569 177.584 -0.013 0.000 1.152 271 A CA 0.355 52.379 52.037 -0.023 0.000 0.708 271 A CB -0.221 18.763 19.000 -0.028 0.000 0.805 271 A HN 0.360 nan 8.150 nan 0.000 0.460 272 L N -0.936 120.278 121.223 -0.015 0.000 2.209 272 L HA 0.004 4.367 4.340 0.039 0.000 0.207 272 L C 2.013 178.911 176.870 0.046 0.000 1.094 272 L CA 0.754 55.596 54.840 0.004 0.000 0.790 272 L CB 0.167 42.212 42.059 -0.022 0.000 0.932 272 L HN 0.174 nan 8.230 nan 0.000 0.447 273 V N -0.203 119.739 119.914 0.048 0.000 3.306 273 V HA 0.105 4.248 4.120 0.039 0.000 0.264 273 V C 1.827 177.986 176.094 0.110 0.000 1.149 273 V CA 0.752 63.109 62.300 0.095 0.000 1.143 273 V CB -1.044 30.824 31.823 0.074 0.000 0.767 273 V HN 0.675 nan 8.190 nan 0.000 0.476 274 G N 1.114 109.935 108.800 0.034 0.000 2.660 274 G HA2 -0.385 3.599 3.960 0.039 0.000 0.338 274 G HA3 -0.385 3.599 3.960 0.039 0.000 0.338 274 G C 0.262 175.120 174.900 -0.069 0.000 1.336 274 G CA 1.044 46.122 45.100 -0.036 0.000 0.990 274 G HN 0.612 nan 8.290 nan 0.000 0.537 275 R N -0.241 120.131 120.500 -0.214 0.000 2.514 275 R HA 0.596 4.960 4.340 0.039 0.000 0.296 275 R C -1.004 175.063 176.300 -0.388 0.000 1.012 275 R CA -0.499 55.489 56.100 -0.187 0.000 0.897 275 R CB 0.840 31.062 30.300 -0.129 0.000 1.184 275 R HN 0.718 nan 8.270 nan 0.000 0.440 276 H N 0.921 120.002 119.070 0.019 0.000 2.717 276 H HA 0.365 4.944 4.556 0.039 0.000 0.366 276 H C -0.525 174.816 175.328 0.022 0.000 1.132 276 H CA -0.641 55.418 56.048 0.018 0.000 1.180 276 H CB 2.270 32.048 29.762 0.028 0.000 1.678 276 H HN 0.748 nan 8.280 nan 0.000 0.537 277 S N 2.225 118.002 115.700 0.129 0.000 2.601 277 S HA 0.294 4.788 4.470 0.039 0.000 0.271 277 S C 0.449 175.083 174.600 0.057 0.000 1.305 277 S CA -0.910 57.331 58.200 0.069 0.000 1.022 277 S CB 1.696 64.915 63.200 0.031 0.000 0.940 277 S HN 0.604 nan 8.310 nan 0.000 0.525 278 R N 0.915 121.436 120.500 0.034 0.000 2.570 278 R HA 0.118 4.481 4.340 0.039 0.000 0.277 278 R C -0.058 176.193 176.300 -0.081 0.000 1.039 278 R CA 0.078 56.172 56.100 -0.011 0.000 1.065 278 R CB 0.345 30.640 30.300 -0.007 0.000 0.964 278 R HN 0.760 nan 8.270 nan 0.000 0.428 279 K N 6.164 126.472 120.400 -0.153 0.000 2.263 279 K HA 0.313 4.656 4.320 0.039 0.000 0.272 279 K C -2.365 174.046 176.600 -0.316 0.000 1.033 279 K CA -2.094 54.063 56.287 -0.217 0.000 0.884 279 K CB 1.321 33.685 32.500 -0.226 0.000 1.107 279 K HN 0.336 nan 8.250 nan 0.000 0.460 280 P HA -0.095 nan 4.420 nan 0.000 0.264 280 P C -0.327 176.911 177.300 -0.102 0.000 1.183 280 P CA 0.128 63.129 63.100 -0.164 0.000 0.763 280 P CB 0.334 31.996 31.700 -0.063 0.000 0.807 281 W N 2.184 123.601 121.300 0.194 0.000 2.374 281 W HA -0.116 4.572 4.660 0.046 0.000 0.288 281 W C 1.849 178.542 176.519 0.291 0.000 1.218 281 W CA 0.242 57.783 57.345 0.328 0.000 1.245 281 W CB -0.703 28.950 29.460 0.322 0.000 1.126 281 W HN 0.352 nan 8.180 nan 0.000 0.545 282 L N 0.433 121.886 121.223 0.384 0.000 2.450 282 L HA -0.153 4.211 4.340 0.039 0.000 0.224 282 L C 1.996 178.932 176.870 0.111 0.000 1.149 282 L CA 1.038 56.040 54.840 0.270 0.000 0.816 282 L CB -0.575 41.591 42.059 0.179 0.000 0.932 282 L HN -0.023 nan 8.230 nan 0.000 0.449 283 K N -0.671 119.702 120.400 -0.045 0.000 2.525 283 K HA -0.031 4.312 4.320 0.039 0.000 0.192 283 K C 1.073 177.432 176.600 -0.402 0.000 1.029 283 K CA 0.593 56.733 56.287 -0.244 0.000 1.029 283 K CB 0.173 32.449 32.500 -0.374 0.000 0.814 283 K HN 0.136 nan 8.250 nan 0.000 0.503 284 F N -0.000 119.843 119.950 -0.179 0.000 2.695 284 F HA 0.219 4.770 4.527 0.040 0.000 0.303 284 F C 0.818 176.557 175.800 -0.101 0.000 1.091 284 F CA -0.164 57.629 58.000 -0.344 0.000 1.300 284 F CB 0.207 38.585 39.000 -1.036 0.000 1.071 284 F HN -0.040 nan 8.300 nan 0.000 0.578 285 M N 1.856 121.573 119.600 0.195 0.000 2.250 285 M HA 0.232 4.736 4.480 0.039 0.000 0.344 285 M C -0.868 175.497 176.300 0.109 0.000 1.150 285 M CA -0.009 55.433 55.300 0.236 0.000 1.147 285 M CB 0.655 33.383 32.600 0.213 0.000 1.498 285 M HN 0.289 nan 8.290 nan 0.000 0.461 286 N N 2.478 121.230 118.700 0.087 0.000 2.710 286 N HA 0.429 5.193 4.740 0.039 0.000 0.257 286 N C -0.214 175.303 175.510 0.011 0.000 1.327 286 N CA -0.259 52.815 53.050 0.040 0.000 0.861 286 N CB 0.691 39.202 38.487 0.039 0.000 1.532 286 N HN 0.560 nan 8.380 nan 0.000 0.499 287 A N -0.095 122.732 122.820 0.011 0.000 2.023 287 A HA -0.317 4.027 4.320 0.039 0.000 0.223 287 A C 1.588 179.163 177.584 -0.015 0.000 1.180 287 A CA 2.309 54.351 52.037 0.008 0.000 0.659 287 A CB -0.949 18.066 19.000 0.024 0.000 0.817 287 A HN 0.815 nan 8.150 nan 0.000 0.466 288 D N -0.387 120.004 120.400 -0.016 0.000 2.183 288 D HA -0.124 4.539 4.640 0.039 0.000 0.203 288 D C 1.160 177.356 176.300 -0.174 0.000 0.969 288 D CA 1.546 55.532 54.000 -0.023 0.000 0.842 288 D CB -0.139 40.670 40.800 0.015 0.000 0.957 288 D HN 0.740 nan 8.370 nan 0.000 0.484 289 N N -0.483 118.094 118.700 -0.205 0.000 2.171 289 N HA -0.046 4.717 4.740 0.039 0.000 0.212 289 N C 1.386 176.674 175.510 -0.369 0.000 1.184 289 N CA -0.025 52.835 53.050 -0.317 0.000 0.888 289 N CB -0.428 38.020 38.487 -0.066 0.000 1.038 289 N HN 0.089 nan 8.380 nan 0.000 0.517 290 Q N 1.264 120.901 119.800 -0.272 0.000 2.133 290 Q HA -0.311 4.052 4.340 0.039 0.000 0.208 290 Q C 1.054 176.985 176.000 -0.115 0.000 0.991 290 Q CA 2.347 58.073 55.803 -0.129 0.000 0.867 290 Q CB -0.421 28.291 28.738 -0.044 0.000 0.911 290 Q HN 0.809 nan 8.270 nan 0.000 0.417 291 H N -1.368 117.709 119.070 0.012 0.000 2.559 291 H HA 0.096 4.675 4.556 0.038 0.000 0.273 291 H C 1.361 176.682 175.328 -0.011 0.000 1.000 291 H CA 0.915 56.966 56.048 0.005 0.000 1.195 291 H CB -0.125 29.642 29.762 0.009 0.000 1.368 291 H HN 0.298 nan 8.280 nan 0.000 0.592 292 L N -0.049 121.160 121.223 -0.024 0.000 2.609 292 L HA 0.240 4.603 4.340 0.039 0.000 0.230 292 L C 0.071 176.860 176.870 -0.134 0.000 1.087 292 L CA -0.219 54.609 54.840 -0.020 0.000 0.874 292 L CB 0.701 42.704 42.059 -0.093 0.000 1.114 292 L HN 0.073 nan 8.230 nan 0.000 0.488 293 V N 0.438 120.254 119.914 -0.163 0.000 2.686 293 V HA 0.464 4.607 4.120 0.039 0.000 0.295 293 V C 0.201 176.266 176.094 -0.049 0.000 1.057 293 V CA -0.175 62.013 62.300 -0.187 0.000 1.012 293 V CB 1.452 33.208 31.823 -0.112 0.000 1.006 293 V HN 0.435 nan 8.190 nan 0.000 0.477 294 S N 3.183 118.865 115.700 -0.030 0.000 2.587 294 S HA 0.493 4.987 4.470 0.039 0.000 0.269 294 S C -2.620 172.009 174.600 0.048 0.000 1.154 294 S CA -1.055 57.167 58.200 0.038 0.000 0.824 294 S CB 1.741 64.989 63.200 0.081 0.000 1.118 294 S HN 0.323 nan 8.310 nan 0.000 0.462 295 P HA -0.092 nan 4.420 nan 0.000 0.216 295 P C 1.244 178.605 177.300 0.101 0.000 1.153 295 P CA 1.339 64.490 63.100 0.085 0.000 0.858 295 P CB 0.088 31.837 31.700 0.082 0.000 0.789 296 E N -0.645 119.639 120.200 0.139 0.000 2.072 296 E HA -0.096 4.278 4.350 0.039 0.000 0.190 296 E C 2.095 178.724 176.600 0.048 0.000 0.982 296 E CA 1.282 57.821 56.400 0.231 0.000 0.803 296 E CB -0.859 29.037 29.700 0.326 0.000 0.755 296 E HN 0.151 nan 8.360 nan 0.000 0.453 297 A N 1.818 124.612 122.820 -0.044 0.000 1.883 297 A HA -0.171 4.172 4.320 0.039 0.000 0.217 297 A C 2.202 179.622 177.584 -0.273 0.000 1.186 297 A CA 1.168 52.973 52.037 -0.387 0.000 0.624 297 A CB -0.461 18.395 19.000 -0.240 0.000 0.822 297 A HN 0.113 nan 8.150 nan 0.000 0.444 298 I N 0.246 120.712 120.570 -0.173 0.000 2.179 298 I HA -0.210 3.983 4.170 0.039 0.000 0.242 298 I C 2.155 178.174 176.117 -0.164 0.000 1.088 298 I CA 2.147 63.352 61.300 -0.158 0.000 1.357 298 I CB -1.544 36.483 38.000 0.046 0.000 1.051 298 I HN 0.433 nan 8.210 nan 0.000 0.409 299 D N 0.451 120.832 120.400 -0.031 0.000 2.117 299 D HA -0.258 4.406 4.640 0.039 0.000 0.197 299 D C 2.168 178.420 176.300 -0.081 0.000 0.987 299 D CA 0.999 55.032 54.000 0.056 0.000 0.829 299 D CB -0.094 40.857 40.800 0.252 0.000 0.961 299 D HN 0.180 nan 8.370 nan 0.000 0.460 300 F N 0.733 120.346 119.950 -0.561 0.000 2.075 300 F HA -0.092 4.450 4.527 0.025 0.000 0.297 300 F C 1.928 177.391 175.800 -0.562 0.000 1.113 300 F CA 1.055 58.516 58.000 -0.899 0.000 1.218 300 F CB -0.918 37.314 39.000 -1.280 0.000 0.984 300 F HN 0.089 nan 8.300 nan 0.000 0.472 301 L N 0.927 121.725 121.223 -0.708 0.000 2.042 301 L HA -0.226 4.137 4.340 0.039 0.000 0.210 301 L C 2.012 178.396 176.870 -0.810 0.000 1.076 301 L CA 2.557 56.913 54.840 -0.808 0.000 0.749 301 L CB -1.281 40.317 42.059 -0.768 0.000 0.893 301 L HN 0.301 nan 8.230 nan 0.000 0.432 302 D N -0.711 119.309 120.400 -0.634 0.000 2.182 302 D HA -0.222 4.441 4.640 0.039 0.000 0.201 302 D C 1.879 178.100 176.300 -0.132 0.000 0.986 302 D CA 1.389 55.230 54.000 -0.265 0.000 0.847 302 D CB 0.007 40.834 40.800 0.046 0.000 0.942 302 D HN 0.391 nan 8.370 nan 0.000 0.467 303 K N -0.688 119.584 120.400 -0.214 0.000 2.487 303 K HA 0.101 4.444 4.320 0.039 0.000 0.192 303 K C 1.549 178.017 176.600 -0.221 0.000 1.027 303 K CA 0.097 56.306 56.287 -0.131 0.000 1.054 303 K CB 0.470 32.941 32.500 -0.048 0.000 0.824 303 K HN 0.270 nan 8.250 nan 0.000 0.510 304 L N 0.081 121.056 121.223 -0.412 0.000 2.265 304 L HA 0.088 4.452 4.340 0.039 0.000 0.195 304 L C 0.795 177.510 176.870 -0.258 0.000 1.083 304 L CA 0.198 54.794 54.840 -0.406 0.000 0.798 304 L CB 0.042 41.696 42.059 -0.675 0.000 0.989 304 L HN 0.065 nan 8.230 nan 0.000 0.472 305 L N 2.687 123.686 121.223 -0.375 0.000 2.382 305 L HA 0.119 4.483 4.340 0.039 0.000 0.259 305 L C -0.280 176.652 176.870 0.104 0.000 1.291 305 L CA 0.063 54.684 54.840 -0.365 0.000 1.176 305 L CB -0.580 41.223 42.059 -0.427 0.000 1.373 305 L HN 0.164 nan 8.230 nan 0.000 0.426 306 R N 1.017 121.686 120.500 0.282 0.000 2.534 306 R HA 0.195 4.559 4.340 0.039 0.000 0.301 306 R C 0.275 176.715 176.300 0.234 0.000 0.961 306 R CA -0.750 55.495 56.100 0.241 0.000 0.871 306 R CB 1.438 31.838 30.300 0.166 0.000 1.170 306 R HN 0.218 nan 8.270 nan 0.000 0.446 307 Y N 0.350 120.687 120.300 0.061 0.000 2.114 307 Y HA -0.231 4.343 4.550 0.040 0.000 0.282 307 Y C 1.189 176.623 175.900 -0.775 0.000 1.165 307 Y CA 1.599 59.428 58.100 -0.452 0.000 1.148 307 Y CB 0.005 38.214 38.460 -0.419 0.000 0.972 307 Y HN 0.445 nan 8.280 nan 0.000 0.504 308 D N 0.385 120.726 120.400 -0.098 0.000 2.346 308 D HA -0.066 4.597 4.640 0.039 0.000 0.260 308 D C 1.251 177.627 176.300 0.127 0.000 1.252 308 D CA 0.099 54.191 54.000 0.154 0.000 0.895 308 D CB 0.150 41.121 40.800 0.285 0.000 1.097 308 D HN 0.471 nan 8.370 nan 0.000 0.489 309 H N 2.701 121.830 119.070 0.098 0.000 2.489 309 H HA -0.117 4.462 4.556 0.039 0.000 0.293 309 H C 1.066 176.467 175.328 0.122 0.000 1.066 309 H CA 0.850 56.946 56.048 0.079 0.000 1.305 309 H CB 0.009 29.793 29.762 0.036 0.000 1.386 309 H HN 0.512 nan 8.280 nan 0.000 0.551 310 Q N 0.574 120.211 119.800 -0.271 0.000 2.230 310 Q HA -0.055 4.308 4.340 0.039 0.000 0.202 310 Q C 1.841 177.849 176.000 0.012 0.000 0.963 310 Q CA 0.954 56.689 55.803 -0.113 0.000 0.866 310 Q CB 0.262 28.947 28.738 -0.089 0.000 0.931 310 Q HN 0.684 nan 8.270 nan 0.000 0.452 311 E N 0.217 120.449 120.200 0.053 0.000 2.299 311 E HA -0.019 4.355 4.350 0.039 0.000 0.193 311 E C 0.053 176.696 176.600 0.071 0.000 0.998 311 E CA -0.019 56.425 56.400 0.073 0.000 0.851 311 E CB 0.212 29.972 29.700 0.100 0.000 0.795 311 E HN 0.210 nan 8.360 nan 0.000 0.492 312 R N 1.385 121.934 120.500 0.082 0.000 2.640 312 R HA 0.084 4.448 4.340 0.039 0.000 0.270 312 R C 0.211 176.543 176.300 0.053 0.000 1.024 312 R CA -0.108 56.033 56.100 0.069 0.000 1.085 312 R CB 0.424 30.785 30.300 0.103 0.000 0.963 312 R HN 0.061 nan 8.270 nan 0.000 0.426 313 L N 2.388 123.630 121.223 0.032 0.000 2.514 313 L HA -0.011 4.352 4.340 0.039 0.000 0.280 313 L C 1.181 178.090 176.870 0.065 0.000 1.223 313 L CA 0.222 55.096 54.840 0.057 0.000 0.864 313 L CB 0.191 42.298 42.059 0.080 0.000 1.118 313 L HN 0.779 nan 8.230 nan 0.000 0.494 314 T N -0.324 114.268 114.554 0.062 0.000 2.849 314 T HA 0.352 4.725 4.350 0.039 0.000 0.284 314 T C 1.179 175.925 174.700 0.078 0.000 1.004 314 T CA -0.255 61.885 62.100 0.067 0.000 1.021 314 T CB 1.577 70.450 68.868 0.008 0.000 1.013 314 T HN 0.645 nan 8.240 nan 0.000 0.527 315 A N 1.036 123.921 122.820 0.108 0.000 1.892 315 A HA -0.049 4.295 4.320 0.039 0.000 0.218 315 A C 2.173 179.742 177.584 -0.025 0.000 1.188 315 A CA 1.798 53.854 52.037 0.032 0.000 0.631 315 A CB -1.144 17.860 19.000 0.007 0.000 0.822 315 A HN 0.864 nan 8.150 nan 0.000 0.447 316 L N -0.110 121.117 121.223 0.007 0.000 2.079 316 L HA -0.167 4.196 4.340 0.039 0.000 0.210 316 L C 2.192 179.057 176.870 -0.008 0.000 1.081 316 L CA 2.397 57.228 54.840 -0.016 0.000 0.752 316 L CB -0.478 41.587 42.059 0.010 0.000 0.896 316 L HN 0.532 nan 8.230 nan 0.000 0.433 317 E N -0.873 119.342 120.200 0.025 0.000 2.152 317 E HA -0.132 4.241 4.350 0.039 0.000 0.192 317 E C 2.180 178.859 176.600 0.132 0.000 0.983 317 E CA 0.848 57.290 56.400 0.069 0.000 0.818 317 E CB -0.215 29.533 29.700 0.079 0.000 0.758 317 E HN 0.646 nan 8.360 nan 0.000 0.467 318 A N 0.980 123.882 122.820 0.136 0.000 1.930 318 A HA -0.157 4.187 4.320 0.039 0.000 0.217 318 A C 2.100 179.691 177.584 0.012 0.000 1.175 318 A CA 1.127 53.323 52.037 0.265 0.000 0.627 318 A CB -0.391 18.812 19.000 0.338 0.000 0.815 318 A HN 0.145 nan 8.150 nan 0.000 0.443 319 M N 0.046 119.527 119.600 -0.199 0.000 2.358 319 M HA -0.102 4.401 4.480 0.039 0.000 0.264 319 M C 1.857 178.190 176.300 0.055 0.000 1.064 319 M CA 1.702 56.804 55.300 -0.330 0.000 1.093 319 M CB -0.360 31.998 32.600 -0.404 0.000 1.401 319 M HN 0.649 nan 8.290 nan 0.000 0.440 320 T N -3.776 110.841 114.554 0.106 0.000 3.086 320 T HA 0.025 4.399 4.350 0.039 0.000 0.250 320 T C 0.554 175.361 174.700 0.178 0.000 1.074 320 T CA -0.320 61.859 62.100 0.131 0.000 0.988 320 T CB -0.382 68.530 68.868 0.073 0.000 0.988 320 T HN 0.288 nan 8.240 nan 0.000 0.530 321 H N 2.729 121.916 119.070 0.195 0.000 2.848 321 H HA 0.153 4.723 4.556 0.023 0.000 0.341 321 H C -1.872 173.532 175.328 0.126 0.000 1.060 321 H CA -1.564 54.590 56.048 0.176 0.000 1.444 321 H CB 1.598 31.492 29.762 0.221 0.000 1.446 321 H HN -0.021 nan 8.280 nan 0.000 0.583 322 P HA -0.225 nan 4.420 nan 0.000 0.218 322 P C 1.129 178.474 177.300 0.076 0.000 1.146 322 P CA 1.211 64.293 63.100 -0.030 0.000 0.820 322 P CB -0.257 31.371 31.700 -0.120 0.000 0.778 323 Y N -0.405 119.976 120.300 0.136 0.000 2.193 323 Y HA -0.220 4.345 4.550 0.026 0.000 0.285 323 Y C 1.585 177.193 175.900 -0.486 0.000 1.166 323 Y CA 1.606 59.558 58.100 -0.246 0.000 1.181 323 Y CB -0.985 37.105 38.460 -0.617 0.000 0.976 323 Y HN -0.104 nan 8.280 nan 0.000 0.520 324 F N 0.766 120.601 119.950 -0.193 0.000 2.797 324 F HA 0.011 4.556 4.527 0.030 0.000 0.302 324 F C 2.415 178.023 175.800 -0.319 0.000 1.130 324 F CA 0.624 58.409 58.000 -0.359 0.000 1.387 324 F CB -0.802 38.073 39.000 -0.208 0.000 1.107 324 F HN 0.232 nan 8.300 nan 0.000 0.577 325 Q N 1.114 120.866 119.800 -0.080 0.000 2.096 325 Q HA -0.360 4.004 4.340 0.039 0.000 0.208 325 Q C 2.083 178.030 176.000 -0.089 0.000 0.993 325 Q CA 2.373 58.135 55.803 -0.068 0.000 0.862 325 Q CB -0.625 28.084 28.738 -0.049 0.000 0.915 325 Q HN 0.569 nan 8.270 nan 0.000 0.416 326 Q N -0.032 119.713 119.800 -0.092 0.000 2.084 326 Q HA -0.138 4.225 4.340 0.039 0.000 0.202 326 Q C 2.179 178.194 176.000 0.026 0.000 0.978 326 Q CA 1.934 57.733 55.803 -0.008 0.000 0.844 326 Q CB 0.085 28.864 28.738 0.068 0.000 0.898 326 Q HN 0.426 nan 8.270 nan 0.000 0.426 327 V N 0.903 120.745 119.914 -0.119 0.000 2.427 327 V HA -0.246 3.898 4.120 0.039 0.000 0.248 327 V C 2.308 178.220 176.094 -0.304 0.000 1.051 327 V CA 1.949 64.111 62.300 -0.231 0.000 1.048 327 V CB -0.595 30.878 31.823 -0.584 0.000 0.666 327 V HN 0.339 nan 8.190 nan 0.000 0.456 328 R N 0.255 120.540 120.500 -0.359 0.000 2.092 328 R HA -0.074 4.290 4.340 0.039 0.000 0.231 328 R C 2.442 178.684 176.300 -0.096 0.000 1.119 328 R CA 1.366 57.324 56.100 -0.237 0.000 0.970 328 R CB -0.557 29.661 30.300 -0.137 0.000 0.864 328 R HN 0.535 nan 8.270 nan 0.000 0.440 329 A N 1.322 124.099 122.820 -0.071 0.000 1.933 329 A HA -0.082 4.262 4.320 0.039 0.000 0.218 329 A C 2.322 179.891 177.584 -0.025 0.000 1.175 329 A CA 1.587 53.602 52.037 -0.037 0.000 0.628 329 A CB -0.449 18.531 19.000 -0.032 0.000 0.814 329 A HN 0.377 nan 8.150 nan 0.000 0.444 330 A N -0.703 122.111 122.820 -0.010 0.000 2.067 330 A HA 0.028 4.372 4.320 0.039 0.000 0.219 330 A C 1.216 178.804 177.584 0.007 0.000 1.158 330 A CA 0.929 52.970 52.037 0.007 0.000 0.661 330 A CB -0.175 18.865 19.000 0.067 0.000 0.801 330 A HN 0.648 nan 8.150 nan 0.000 0.452 331 E N 0.000 120.197 120.200 -0.005 0.000 2.725 331 E HA 0.000 4.373 4.350 0.039 0.000 0.291 331 E CA 0.000 56.404 56.400 0.006 0.000 0.976 331 E CB 0.000 29.704 29.700 0.007 0.000 0.812 331 E HN 0.000 nan 8.360 nan 0.000 0.440