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 1lpu_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 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 0.000 174.745 174.600 0.241 0.000 1.055 7 S CA 0.000 58.381 58.200 0.301 0.000 1.107 7 S CB 0.000 63.451 63.200 0.419 0.000 0.593 8 K N 1.587 122.126 120.400 0.231 0.000 2.482 8 K HA 0.724 5.082 4.320 0.064 0.000 0.257 8 K C -0.269 176.437 176.600 0.176 0.000 0.969 8 K CA -0.764 55.669 56.287 0.242 0.000 0.842 8 K CB 1.599 34.221 32.500 0.203 0.000 1.359 8 K HN 0.792 nan 8.250 nan 0.000 0.441 9 A N 1.401 124.278 122.820 0.094 0.000 2.498 9 A HA 0.076 4.435 4.320 0.064 0.000 0.239 9 A C 0.909 178.529 177.584 0.059 0.000 1.068 9 A CA 0.245 52.255 52.037 -0.044 0.000 0.766 9 A CB 0.080 18.907 19.000 -0.289 0.000 1.003 9 A HN 0.699 nan 8.150 nan 0.000 0.497 10 R N 0.445 120.970 120.500 0.041 0.000 2.236 10 R HA 0.095 4.474 4.340 0.064 0.000 0.208 10 R C 0.306 176.594 176.300 -0.019 0.000 1.036 10 R CA 1.162 57.276 56.100 0.024 0.000 1.001 10 R CB -0.231 30.078 30.300 0.014 0.000 0.896 10 R HN 0.736 nan 8.270 nan 0.000 0.464 11 V N -4.982 114.905 119.914 -0.044 0.000 3.078 11 V HA 0.316 4.474 4.120 0.064 0.000 0.311 11 V C -0.627 175.434 176.094 -0.053 0.000 1.138 11 V CA -1.331 60.841 62.300 -0.212 0.000 1.007 11 V CB 1.433 32.945 31.823 -0.519 0.000 1.045 11 V HN 0.350 nan 8.190 nan 0.000 0.432 12 Y N 0.202 120.531 120.300 0.048 0.000 4.236 12 Y HA -0.292 4.298 4.550 0.065 0.000 0.220 12 Y C 1.730 177.800 175.900 0.284 0.000 1.115 12 Y CA 0.849 58.991 58.100 0.071 0.000 1.811 12 Y CB -2.152 36.203 38.460 -0.175 0.000 1.581 12 Y HN 1.060 nan 8.280 nan 0.000 0.643 13 A N 0.253 123.299 122.820 0.377 0.000 2.015 13 A HA -0.144 4.215 4.320 0.064 0.000 0.219 13 A C 1.865 179.669 177.584 0.366 0.000 1.163 13 A CA 1.682 53.999 52.037 0.466 0.000 0.646 13 A CB -0.306 18.897 19.000 0.338 0.000 0.806 13 A HN 0.511 nan 8.150 nan 0.000 0.448 14 D N -0.888 119.665 120.400 0.255 0.000 2.342 14 D HA 0.124 4.803 4.640 0.064 0.000 0.221 14 D C 1.151 177.549 176.300 0.163 0.000 1.101 14 D CA 0.283 54.388 54.000 0.174 0.000 0.837 14 D CB -0.523 40.352 40.800 0.125 0.000 0.938 14 D HN 0.131 nan 8.370 nan 0.000 0.508 15 V N 1.026 121.067 119.914 0.211 0.000 2.287 15 V HA -0.241 3.917 4.120 0.064 0.000 0.248 15 V C 1.956 178.131 176.094 0.135 0.000 1.053 15 V CA 1.741 64.128 62.300 0.146 0.000 1.027 15 V CB -0.508 31.399 31.823 0.139 0.000 0.646 15 V HN 0.320 nan 8.190 nan 0.000 0.447 16 N N -0.300 118.501 118.700 0.168 0.000 2.457 16 N HA -0.029 4.749 4.740 0.064 0.000 0.180 16 N C 1.614 177.206 175.510 0.136 0.000 1.050 16 N CA 0.716 53.873 53.050 0.179 0.000 0.906 16 N CB 0.224 38.693 38.487 -0.030 0.000 0.968 16 N HN 0.357 nan 8.380 nan 0.000 0.445 17 V N 1.170 121.145 119.914 0.103 0.000 2.379 17 V HA -0.090 4.069 4.120 0.064 0.000 0.245 17 V C 2.223 178.399 176.094 0.136 0.000 1.044 17 V CA 1.122 63.482 62.300 0.099 0.000 1.036 17 V CB -0.263 31.603 31.823 0.072 0.000 0.664 17 V HN 0.216 nan 8.190 nan 0.000 0.453 18 L N -0.986 120.307 121.223 0.117 0.000 2.341 18 L HA 0.050 4.428 4.340 0.064 0.000 0.214 18 L C 1.373 178.300 176.870 0.096 0.000 1.115 18 L CA 0.584 55.479 54.840 0.093 0.000 0.820 18 L CB -0.168 41.929 42.059 0.063 0.000 0.944 18 L HN 0.228 nan 8.230 nan 0.000 0.452 19 R N 0.186 120.763 120.500 0.129 0.000 2.528 19 R HA 0.291 4.669 4.340 0.064 0.000 0.271 19 R C -2.198 174.219 176.300 0.195 0.000 1.056 19 R CA -1.907 54.253 56.100 0.101 0.000 1.117 19 R CB -0.016 30.267 30.300 -0.029 0.000 1.085 19 R HN -0.173 nan 8.270 nan 0.000 0.530 20 P HA -0.031 nan 4.420 nan 0.000 0.268 20 P C -0.013 177.241 177.300 -0.077 0.000 1.205 20 P CA 0.065 63.190 63.100 0.041 0.000 0.771 20 P CB 0.605 32.308 31.700 0.005 0.000 0.858 21 K N 3.329 123.585 120.400 -0.240 0.000 2.218 21 K HA -0.235 4.124 4.320 0.064 0.000 0.205 21 K C 1.499 177.528 176.600 -0.952 0.000 1.046 21 K CA 1.787 57.539 56.287 -0.892 0.000 0.933 21 K CB -0.005 32.100 32.500 -0.658 0.000 0.728 21 K HN 0.558 nan 8.250 nan 0.000 0.454 22 E N -0.712 119.224 120.200 -0.439 0.000 2.265 22 E HA -0.259 4.130 4.350 0.064 0.000 0.196 22 E C 1.795 178.256 176.600 -0.232 0.000 0.996 22 E CA 0.950 57.164 56.400 -0.310 0.000 0.832 22 E CB -0.552 29.055 29.700 -0.156 0.000 0.756 22 E HN 0.498 nan 8.360 nan 0.000 0.491 23 Y N 1.919 122.057 120.300 -0.269 0.000 2.163 23 Y HA -0.195 4.393 4.550 0.064 0.000 0.288 23 Y C 1.838 177.694 175.900 -0.073 0.000 1.136 23 Y CA 2.022 60.084 58.100 -0.063 0.000 1.147 23 Y CB -0.167 38.349 38.460 0.094 0.000 0.987 23 Y HN 0.317 nan 8.280 nan 0.000 0.509 24 W N -1.270 119.869 121.300 -0.269 0.000 3.058 24 W HA 0.251 4.949 4.660 0.064 0.000 0.306 24 W C -0.061 176.072 176.519 -0.643 0.000 1.188 24 W CA 0.213 57.017 57.345 -0.901 0.000 1.651 24 W CB -0.525 28.671 29.460 -0.440 0.000 1.051 24 W HN 0.019 nan 8.180 nan 0.000 0.592 25 D N 2.561 122.565 120.400 -0.659 0.000 2.545 25 D HA -0.032 4.647 4.640 0.064 0.000 0.227 25 D C 1.151 177.256 176.300 -0.326 0.000 1.150 25 D CA -0.384 53.298 54.000 -0.529 0.000 1.046 25 D CB -0.551 39.805 40.800 -0.739 0.000 1.098 25 D HN 0.295 nan 8.370 nan 0.000 0.502 26 Y N 0.473 120.676 120.300 -0.161 0.000 2.421 26 Y HA 0.046 4.634 4.550 0.064 0.000 0.292 26 Y C 1.626 177.502 175.900 -0.039 0.000 1.136 26 Y CA 0.517 58.577 58.100 -0.067 0.000 1.255 26 Y CB -0.477 38.031 38.460 0.079 0.000 0.991 26 Y HN 0.166 nan 8.280 nan 0.000 0.552 27 E N 0.980 121.015 120.200 -0.276 0.000 2.265 27 E HA -0.069 4.320 4.350 0.064 0.000 0.196 27 E C 1.889 178.439 176.600 -0.084 0.000 0.996 27 E CA 0.754 57.074 56.400 -0.134 0.000 0.832 27 E CB -0.131 29.446 29.700 -0.206 0.000 0.756 27 E HN 0.626 nan 8.360 nan 0.000 0.491 28 A N 0.747 123.494 122.820 -0.122 0.000 2.302 28 A HA 0.091 4.449 4.320 0.064 0.000 0.219 28 A C 0.581 178.119 177.584 -0.077 0.000 1.243 28 A CA -0.286 51.687 52.037 -0.106 0.000 0.856 28 A CB -0.146 18.763 19.000 -0.152 0.000 0.893 28 A HN 0.147 nan 8.150 nan 0.000 0.491 29 L N 0.408 121.603 121.223 -0.047 0.000 2.453 29 L HA 0.368 4.746 4.340 0.064 0.000 0.272 29 L C -0.253 176.585 176.870 -0.055 0.000 1.182 29 L CA 1.102 55.916 54.840 -0.045 0.000 0.858 29 L CB 0.677 42.729 42.059 -0.010 0.000 1.120 29 L HN 0.058 nan 8.230 nan 0.000 0.474 30 T N 5.047 119.555 114.554 -0.077 0.000 2.809 30 T HA 0.438 4.826 4.350 0.064 0.000 0.296 30 T C -0.562 174.042 174.700 -0.161 0.000 1.015 30 T CA -0.376 61.673 62.100 -0.086 0.000 0.954 30 T CB 0.943 69.776 68.868 -0.058 0.000 0.950 30 T HN 0.403 nan 8.240 nan 0.000 0.450 31 V N 5.267 125.018 119.914 -0.271 0.000 2.461 31 V HA 0.236 4.395 4.120 0.064 0.000 0.275 31 V C 0.154 175.920 176.094 -0.547 0.000 1.047 31 V CA -0.657 61.326 62.300 -0.528 0.000 0.955 31 V CB 1.174 32.392 31.823 -1.008 0.000 0.988 31 V HN 0.714 nan 8.190 nan 0.000 0.471 32 Q N 4.371 123.940 119.800 -0.385 0.000 2.456 32 Q HA 0.229 4.607 4.340 0.064 0.000 0.234 32 Q C -0.777 175.113 176.000 -0.183 0.000 1.061 32 Q CA -0.131 55.551 55.803 -0.202 0.000 0.896 32 Q CB 0.594 29.275 28.738 -0.094 0.000 1.233 32 Q HN 0.698 nan 8.270 nan 0.000 0.506 33 W N 1.603 122.908 121.300 0.008 0.000 2.210 33 W HA 0.332 5.031 4.660 0.065 0.000 0.330 33 W C 1.276 177.809 176.519 0.023 0.000 1.334 33 W CA -0.113 57.240 57.345 0.014 0.000 1.227 33 W CB 0.549 30.018 29.460 0.014 0.000 1.178 33 W HN 0.623 nan 8.180 nan 0.000 0.560 34 G N 1.099 110.064 108.800 0.276 0.000 2.509 34 G HA2 0.331 4.330 3.960 0.064 0.000 0.269 34 G HA3 0.331 4.330 3.960 0.064 0.000 0.269 34 G C -1.109 173.905 174.900 0.190 0.000 1.416 34 G CA -0.549 44.670 45.100 0.199 0.000 1.052 34 G HN 0.361 nan 8.290 nan 0.000 0.542 35 E N -0.286 120.006 120.200 0.153 0.000 2.092 35 E HA 0.143 4.532 4.350 0.064 0.000 0.271 35 E C 1.472 178.137 176.600 0.109 0.000 0.919 35 E CA -0.582 55.872 56.400 0.090 0.000 0.760 35 E CB 1.240 30.951 29.700 0.017 0.000 1.106 35 E HN 0.486 nan 8.360 nan 0.000 0.408 36 Q N 3.671 123.537 119.800 0.111 0.000 2.197 36 Q HA -0.240 4.139 4.340 0.064 0.000 0.207 36 Q C -0.067 175.978 176.000 0.076 0.000 0.984 36 Q CA 1.875 57.754 55.803 0.127 0.000 0.869 36 Q CB 0.027 28.805 28.738 0.067 0.000 0.906 36 Q HN 0.499 nan 8.270 nan 0.000 0.426 37 D N 1.114 121.515 120.400 0.001 0.000 2.348 37 D HA -0.056 4.623 4.640 0.064 0.000 0.216 37 D C 0.816 177.037 176.300 -0.133 0.000 0.970 37 D CA 0.570 54.544 54.000 -0.042 0.000 0.889 37 D CB -0.141 40.636 40.800 -0.038 0.000 0.912 37 D HN 0.301 nan 8.370 nan 0.000 0.524 38 D N -0.640 119.593 120.400 -0.279 0.000 2.350 38 D HA -0.090 4.589 4.640 0.064 0.000 0.216 38 D C -0.238 175.583 176.300 -0.798 0.000 0.968 38 D CA 0.725 54.358 54.000 -0.611 0.000 0.894 38 D CB 0.146 40.356 40.800 -0.983 0.000 0.909 38 D HN 0.297 nan 8.370 nan 0.000 0.520 39 Y N -0.215 120.092 120.300 0.012 0.000 2.406 39 Y HA 0.348 4.937 4.550 0.065 0.000 0.340 39 Y C 0.014 175.914 175.900 0.000 0.000 0.975 39 Y CA -1.230 56.878 58.100 0.014 0.000 1.056 39 Y CB 1.573 40.049 38.460 0.026 0.000 1.210 39 Y HN -0.305 nan 8.280 nan 0.000 0.448 40 E N 2.353 122.631 120.200 0.130 0.000 2.210 40 E HA 0.611 5.000 4.350 0.064 0.000 0.266 40 E C -1.629 175.000 176.600 0.048 0.000 0.883 40 E CA -0.824 55.610 56.400 0.056 0.000 0.761 40 E CB 1.756 31.471 29.700 0.024 0.000 1.156 40 E HN 0.489 nan 8.360 nan 0.000 0.412 41 V N 4.726 124.633 119.914 -0.013 0.000 2.637 41 V HA -0.003 4.156 4.120 0.064 0.000 0.296 41 V C 0.893 177.002 176.094 0.025 0.000 1.046 41 V CA 0.121 62.401 62.300 -0.034 0.000 1.066 41 V CB 1.285 32.958 31.823 -0.250 0.000 0.968 41 V HN 0.756 nan 8.190 nan 0.000 0.483 42 V N 4.929 124.895 119.914 0.087 0.000 2.806 42 V HA 0.262 4.420 4.120 0.064 0.000 0.239 42 V C 0.483 176.650 176.094 0.121 0.000 1.113 42 V CA 0.837 63.188 62.300 0.084 0.000 1.137 42 V CB 0.146 32.010 31.823 0.068 0.000 0.865 42 V HN 1.038 nan 8.190 nan 0.000 0.482 43 R N -0.332 120.288 120.500 0.200 0.000 2.687 43 R HA 0.448 4.827 4.340 0.064 0.000 0.265 43 R C -1.037 175.450 176.300 0.312 0.000 1.048 43 R CA -0.825 55.411 56.100 0.226 0.000 0.884 43 R CB 1.434 31.815 30.300 0.134 0.000 1.258 43 R HN -0.034 nan 8.270 nan 0.000 0.469 44 K N 1.026 121.573 120.400 0.245 0.000 2.350 44 K HA 0.210 4.568 4.320 0.064 0.000 0.279 44 K C 0.504 177.051 176.600 -0.088 0.000 1.027 44 K CA -0.029 56.198 56.287 -0.100 0.000 0.969 44 K CB 1.213 33.615 32.500 -0.163 0.000 0.954 44 K HN 0.576 nan 8.250 nan 0.000 0.474 45 V N 0.036 119.855 119.914 -0.158 0.000 3.398 45 V HA 0.499 4.658 4.120 0.064 0.000 0.298 45 V C 0.302 176.341 176.094 -0.092 0.000 1.496 45 V CA 0.323 62.584 62.300 -0.064 0.000 1.044 45 V CB 0.329 32.160 31.823 0.015 0.000 0.880 45 V HN 0.762 nan 8.190 nan 0.000 0.443 46 G N 0.762 109.461 108.800 -0.168 0.000 2.466 46 G HA2 0.668 4.667 3.960 0.064 0.000 0.291 46 G HA3 0.668 4.667 3.960 0.064 0.000 0.291 46 G C -1.647 173.150 174.900 -0.172 0.000 1.460 46 G CA -0.332 44.690 45.100 -0.130 0.000 0.791 46 G HN 0.675 nan 8.290 nan 0.000 0.505 47 R N -0.362 120.065 120.500 -0.121 0.000 2.690 47 R HA 0.854 5.233 4.340 0.064 0.000 0.269 47 R C -0.588 175.662 176.300 -0.084 0.000 1.037 47 R CA -0.104 55.935 56.100 -0.103 0.000 0.877 47 R CB 1.030 31.269 30.300 -0.102 0.000 1.255 47 R HN 2.044 nan 8.270 nan 0.000 0.467 48 G N 0.489 109.253 108.800 -0.061 0.000 2.721 48 G HA2 0.321 4.320 3.960 0.064 0.000 0.296 48 G HA3 0.321 4.320 3.960 0.064 0.000 0.296 48 G C -0.450 174.393 174.900 -0.096 0.000 1.383 48 G CA -0.755 44.304 45.100 -0.068 0.000 0.788 48 G HN 0.411 nan 8.290 nan 0.000 0.500 49 K N -1.080 119.209 120.400 -0.184 0.000 2.209 49 K HA -0.042 4.316 4.320 0.064 0.000 0.204 49 K C 1.264 177.602 176.600 -0.438 0.000 1.048 49 K CA 1.512 57.579 56.287 -0.366 0.000 0.940 49 K CB -0.062 32.072 32.500 -0.609 0.000 0.729 49 K HN 0.518 nan 8.250 nan 0.000 0.451 50 Y N -0.175 120.129 120.300 0.007 0.000 2.449 50 Y HA 0.061 4.649 4.550 0.064 0.000 0.254 50 Y C 0.694 176.618 175.900 0.040 0.000 1.140 50 Y CA -0.431 57.684 58.100 0.025 0.000 1.272 50 Y CB 0.924 39.397 38.460 0.022 0.000 1.114 50 Y HN -0.032 nan 8.280 nan 0.000 0.525 51 S N -1.176 114.602 115.700 0.129 0.000 2.615 51 S HA 0.448 4.956 4.470 0.064 0.000 0.268 51 S C -1.475 173.160 174.600 0.059 0.000 1.146 51 S CA -1.205 57.067 58.200 0.120 0.000 0.818 51 S CB 2.157 65.447 63.200 0.150 0.000 1.111 51 S HN 0.110 nan 8.310 nan 0.000 0.465 52 E N 0.062 120.308 120.200 0.077 0.000 2.256 52 E HA 0.715 5.104 4.350 0.064 0.000 0.267 52 E C -1.473 175.092 176.600 -0.057 0.000 0.892 52 E CA -1.115 55.255 56.400 -0.050 0.000 0.775 52 E CB 2.417 32.103 29.700 -0.023 0.000 1.207 52 E HN 0.450 nan 8.360 nan 0.000 0.420 53 V N 2.951 122.668 119.914 -0.327 0.000 2.588 53 V HA 0.488 4.647 4.120 0.064 0.000 0.304 53 V C -1.210 174.654 176.094 -0.384 0.000 1.042 53 V CA -0.663 61.547 62.300 -0.151 0.000 0.877 53 V CB 0.900 32.681 31.823 -0.071 0.000 0.996 53 V HN 0.530 nan 8.190 nan 0.000 0.425 54 F N 1.499 121.511 119.950 0.103 0.000 2.576 54 F HA 0.486 5.051 4.527 0.064 0.000 0.313 54 F C 0.276 176.159 175.800 0.138 0.000 1.078 54 F CA -0.733 57.330 58.000 0.105 0.000 0.921 54 F CB 1.801 40.856 39.000 0.092 0.000 1.232 54 F HN 0.458 nan 8.300 nan 0.000 0.459 55 E N 1.157 121.550 120.200 0.322 0.000 2.360 55 E HA 0.527 4.915 4.350 0.064 0.000 0.269 55 E C -0.267 176.470 176.600 0.229 0.000 1.022 55 E CA -0.120 56.452 56.400 0.287 0.000 0.887 55 E CB 0.937 30.774 29.700 0.228 0.000 0.990 55 E HN 0.841 nan 8.360 nan 0.000 0.426 56 G N 3.378 112.288 108.800 0.184 0.000 2.798 56 G HA2 0.577 4.576 3.960 0.064 0.000 0.286 56 G HA3 0.577 4.576 3.960 0.064 0.000 0.286 56 G C -1.486 173.474 174.900 0.100 0.000 1.389 56 G CA -0.776 44.410 45.100 0.142 0.000 0.894 56 G HN 0.612 nan 8.290 nan 0.000 0.488 57 I N -0.161 120.473 120.570 0.107 0.000 2.582 57 I HA 0.430 4.639 4.170 0.064 0.000 0.292 57 I C -0.848 175.351 176.117 0.136 0.000 1.066 57 I CA -0.992 60.359 61.300 0.084 0.000 1.053 57 I CB 2.062 40.083 38.000 0.035 0.000 1.241 57 I HN 0.547 nan 8.210 nan 0.000 0.421 58 N N 5.457 124.242 118.700 0.142 0.000 2.415 58 N HA 0.158 4.936 4.740 0.064 0.000 0.246 58 N C 1.234 176.743 175.510 -0.002 0.000 1.078 58 N CA -0.428 52.691 53.050 0.115 0.000 0.942 58 N CB 1.232 39.823 38.487 0.172 0.000 1.140 58 N HN 0.576 nan 8.380 nan 0.000 0.501 59 V N 1.542 121.415 119.914 -0.068 0.000 2.688 59 V HA -0.201 3.958 4.120 0.064 0.000 0.256 59 V C 1.394 177.455 176.094 -0.055 0.000 1.084 59 V CA 1.307 63.572 62.300 -0.060 0.000 1.103 59 V CB -0.596 31.180 31.823 -0.079 0.000 0.688 59 V HN 0.693 nan 8.190 nan 0.000 0.480 60 N N 2.868 121.526 118.700 -0.069 0.000 2.124 60 N HA -0.102 4.677 4.740 0.064 0.000 0.188 60 N C 1.498 176.996 175.510 -0.019 0.000 1.045 60 N CA 1.992 55.014 53.050 -0.047 0.000 0.846 60 N CB -0.462 37.992 38.487 -0.055 0.000 1.020 60 N HN 0.817 nan 8.380 nan 0.000 0.432 61 N N 0.290 118.987 118.700 -0.005 0.000 2.280 61 N HA 0.051 4.830 4.740 0.064 0.000 0.192 61 N C -0.347 175.170 175.510 0.011 0.000 1.109 61 N CA -0.032 53.023 53.050 0.009 0.000 0.855 61 N CB -0.334 38.166 38.487 0.022 0.000 0.974 61 N HN 0.068 nan 8.380 nan 0.000 0.482 62 N N -0.028 118.677 118.700 0.008 0.000 2.714 62 N HA -0.186 4.593 4.740 0.064 0.000 0.250 62 N C -1.170 174.347 175.510 0.011 0.000 1.117 62 N CA 0.789 53.843 53.050 0.007 0.000 0.719 62 N CB -1.076 37.411 38.487 0.000 0.000 1.081 62 N HN 0.650 nan 8.380 nan 0.000 0.557 63 E N 0.791 121.008 120.200 0.028 0.000 2.277 63 E HA 0.257 4.645 4.350 0.064 0.000 0.274 63 E C 0.132 176.746 176.600 0.025 0.000 1.022 63 E CA -0.518 55.899 56.400 0.028 0.000 0.853 63 E CB 1.271 31.004 29.700 0.055 0.000 1.086 63 E HN 0.056 nan 8.360 nan 0.000 0.397 64 K N 1.120 121.500 120.400 -0.033 0.000 2.319 64 K HA 0.197 4.555 4.320 0.064 0.000 0.265 64 K C -0.021 176.616 176.600 0.062 0.000 1.000 64 K CA -0.198 56.025 56.287 -0.107 0.000 0.943 64 K CB 0.320 32.532 32.500 -0.481 0.000 0.950 64 K HN 0.619 nan 8.250 nan 0.000 0.485 65 C N -0.352 119.030 119.300 0.136 0.000 3.316 65 C HA 0.639 5.138 4.460 0.064 0.000 0.360 65 C C -1.172 174.017 174.990 0.331 0.000 1.560 65 C CA -1.180 57.990 59.018 0.254 0.000 1.229 65 C CB 0.581 28.425 27.740 0.174 0.000 1.823 65 C HN 0.584 nan 8.230 nan 0.000 0.440 66 I N 1.580 122.336 120.570 0.311 0.000 2.474 66 I HA 0.522 4.731 4.170 0.064 0.000 0.294 66 I C -0.532 175.755 176.117 0.284 0.000 1.005 66 I CA -0.765 60.728 61.300 0.322 0.000 1.113 66 I CB 1.671 39.850 38.000 0.299 0.000 1.289 66 I HN 0.654 nan 8.210 nan 0.000 0.436 67 I N 5.515 126.257 120.570 0.286 0.000 2.382 67 I HA 0.302 4.510 4.170 0.064 0.000 0.285 67 I C 0.037 176.363 176.117 0.348 0.000 1.007 67 I CA -0.676 60.771 61.300 0.244 0.000 1.142 67 I CB 1.550 39.663 38.000 0.188 0.000 1.289 67 I HN 0.413 nan 8.210 nan 0.000 0.453 68 K N 8.123 128.712 120.400 0.315 0.000 2.334 68 K HA 0.526 4.885 4.320 0.064 0.000 0.265 68 K C -0.843 175.913 176.600 0.261 0.000 1.039 68 K CA -0.479 56.001 56.287 0.322 0.000 0.920 68 K CB 0.829 33.583 32.500 0.423 0.000 1.160 68 K HN 0.582 nan 8.250 nan 0.000 0.451 69 I N 5.798 126.544 120.570 0.293 0.000 2.325 69 I HA 0.104 4.313 4.170 0.064 0.000 0.291 69 I C -0.450 175.787 176.117 0.200 0.000 1.019 69 I CA -0.988 60.452 61.300 0.234 0.000 1.302 69 I CB 0.757 38.918 38.000 0.269 0.000 1.401 69 I HN 0.386 nan 8.210 nan 0.000 0.485 70 L N 7.819 129.144 121.223 0.170 0.000 2.331 70 L HA 0.282 4.660 4.340 0.064 0.000 0.278 70 L C 0.475 177.431 176.870 0.144 0.000 1.106 70 L CA 0.020 54.958 54.840 0.163 0.000 0.824 70 L CB 0.149 42.303 42.059 0.159 0.000 1.142 70 L HN 0.445 nan 8.230 nan 0.000 0.443 71 K N 3.444 123.932 120.400 0.146 0.000 2.168 71 K HA 0.295 4.654 4.320 0.064 0.000 0.258 71 K C -2.154 174.522 176.600 0.126 0.000 1.010 71 K CA -1.601 54.758 56.287 0.120 0.000 0.929 71 K CB 0.053 32.611 32.500 0.097 0.000 0.998 71 K HN 0.339 nan 8.250 nan 0.000 0.479 72 P HA -0.078 nan 4.420 nan 0.000 0.260 72 P C -1.087 176.284 177.300 0.117 0.000 1.185 72 P CA 0.133 63.290 63.100 0.096 0.000 0.763 72 P CB 0.317 32.060 31.700 0.072 0.000 0.776 73 V N 0.392 120.377 119.914 0.118 0.000 3.216 73 V HA 0.499 4.657 4.120 0.064 0.000 0.302 73 V C -0.359 175.797 176.094 0.104 0.000 1.286 73 V CA -1.401 60.972 62.300 0.122 0.000 1.048 73 V CB 2.061 33.967 31.823 0.138 0.000 1.081 73 V HN 0.182 nan 8.190 nan 0.000 0.442 74 K N 1.842 122.300 120.400 0.096 0.000 2.485 74 K HA 0.077 4.436 4.320 0.064 0.000 0.277 74 K C 1.458 178.120 176.600 0.102 0.000 0.990 74 K CA 0.726 57.068 56.287 0.091 0.000 0.994 74 K CB 1.127 33.679 32.500 0.087 0.000 0.906 74 K HN 1.008 nan 8.250 nan 0.000 0.488 75 K N 3.632 124.095 120.400 0.105 0.000 2.218 75 K HA -0.245 4.113 4.320 0.064 0.000 0.205 75 K C 1.611 178.289 176.600 0.130 0.000 1.046 75 K CA 1.957 58.317 56.287 0.121 0.000 0.933 75 K CB -0.155 32.416 32.500 0.119 0.000 0.728 75 K HN 0.618 nan 8.250 nan 0.000 0.454 76 K N 1.784 122.266 120.400 0.136 0.000 2.032 76 K HA -0.187 4.171 4.320 0.064 0.000 0.209 76 K C 2.210 178.935 176.600 0.208 0.000 1.048 76 K CA 1.631 58.038 56.287 0.200 0.000 0.927 76 K CB -0.148 32.468 32.500 0.192 0.000 0.712 76 K HN 0.147 nan 8.250 nan 0.000 0.441 77 K N 0.633 121.107 120.400 0.123 0.000 2.148 77 K HA -0.055 4.304 4.320 0.064 0.000 0.204 77 K C 2.082 178.697 176.600 0.025 0.000 1.050 77 K CA 1.351 57.664 56.287 0.045 0.000 0.942 77 K CB -0.060 32.445 32.500 0.009 0.000 0.724 77 K HN 0.270 nan 8.250 nan 0.000 0.446 78 I N 0.678 121.289 120.570 0.069 0.000 2.286 78 I HA -0.252 3.956 4.170 0.064 0.000 0.245 78 I C 2.110 178.258 176.117 0.051 0.000 1.104 78 I CA 1.188 62.530 61.300 0.070 0.000 1.397 78 I CB -0.123 37.946 38.000 0.114 0.000 1.072 78 I HN 0.073 nan 8.210 nan 0.000 0.417 79 K N 0.447 120.899 120.400 0.086 0.000 2.097 79 K HA -0.172 4.187 4.320 0.064 0.000 0.206 79 K C 2.282 178.926 176.600 0.073 0.000 1.049 79 K CA 1.122 57.466 56.287 0.096 0.000 0.933 79 K CB -0.135 32.469 32.500 0.174 0.000 0.717 79 K HN 0.148 nan 8.250 nan 0.000 0.442 80 R N 1.095 121.575 120.500 -0.033 0.000 2.073 80 R HA -0.191 4.187 4.340 0.064 0.000 0.234 80 R C 2.226 178.408 176.300 -0.196 0.000 1.134 80 R CA 1.913 57.755 56.100 -0.431 0.000 0.952 80 R CB -0.052 29.816 30.300 -0.720 0.000 0.850 80 R HN 0.245 nan 8.270 nan 0.000 0.433 81 E N 0.271 120.413 120.200 -0.097 0.000 2.077 81 E HA -0.196 4.193 4.350 0.064 0.000 0.193 81 E C 1.979 178.576 176.600 -0.005 0.000 0.989 81 E CA 1.365 57.751 56.400 -0.022 0.000 0.800 81 E CB -0.082 29.636 29.700 0.030 0.000 0.746 81 E HN 0.388 nan 8.360 nan 0.000 0.452 82 I N 0.686 121.247 120.570 -0.015 0.000 2.179 82 I HA -0.259 3.950 4.170 0.064 0.000 0.242 82 I C 2.575 178.667 176.117 -0.042 0.000 1.088 82 I CA 1.190 62.467 61.300 -0.039 0.000 1.357 82 I CB -0.202 37.754 38.000 -0.073 0.000 1.051 82 I HN 0.050 nan 8.210 nan 0.000 0.409 83 K N 1.472 121.868 120.400 -0.007 0.000 2.057 83 K HA -0.113 4.246 4.320 0.064 0.000 0.207 83 K C 1.865 178.455 176.600 -0.016 0.000 1.049 83 K CA 1.583 57.886 56.287 0.025 0.000 0.931 83 K CB -0.327 32.266 32.500 0.156 0.000 0.714 83 K HN 0.250 nan 8.250 nan 0.000 0.440 84 I N 0.211 120.739 120.570 -0.071 0.000 2.226 84 I HA -0.280 3.928 4.170 0.064 0.000 0.245 84 I C 2.029 177.991 176.117 -0.259 0.000 1.100 84 I CA 1.056 62.215 61.300 -0.234 0.000 1.374 84 I CB -0.195 37.638 38.000 -0.280 0.000 1.057 84 I HN 0.123 nan 8.210 nan 0.000 0.413 85 L N -0.021 121.093 121.223 -0.181 0.000 2.046 85 L HA -0.258 4.121 4.340 0.064 0.000 0.208 85 L C 2.633 179.423 176.870 -0.133 0.000 1.077 85 L CA 1.534 56.264 54.840 -0.183 0.000 0.747 85 L CB -0.562 41.481 42.059 -0.027 0.000 0.896 85 L HN 0.295 nan 8.230 nan 0.000 0.432 86 Q N -0.433 119.313 119.800 -0.089 0.000 2.119 86 Q HA -0.161 4.218 4.340 0.064 0.000 0.201 86 Q C 1.938 177.921 176.000 -0.029 0.000 0.972 86 Q CA 1.275 57.044 55.803 -0.056 0.000 0.847 86 Q CB -0.093 28.617 28.738 -0.047 0.000 0.903 86 Q HN 0.488 nan 8.270 nan 0.000 0.433 87 N N 0.274 118.949 118.700 -0.042 0.000 2.331 87 N HA -0.057 4.722 4.740 0.064 0.000 0.180 87 N C 1.435 176.980 175.510 0.060 0.000 1.019 87 N CA 0.906 53.983 53.050 0.045 0.000 0.881 87 N CB 0.113 38.598 38.487 -0.003 0.000 0.972 87 N HN 0.250 nan 8.380 nan 0.000 0.435 88 L N -0.223 120.965 121.223 -0.060 0.000 2.529 88 L HA 0.184 4.563 4.340 0.064 0.000 0.223 88 L C 0.644 177.507 176.870 -0.011 0.000 1.113 88 L CA -0.357 54.475 54.840 -0.014 0.000 0.861 88 L CB 0.127 41.980 42.059 -0.342 0.000 1.012 88 L HN 0.037 nan 8.230 nan 0.000 0.461 89 C N 1.751 121.024 119.300 -0.044 0.000 2.517 89 C HA 0.272 4.771 4.460 0.064 0.000 0.403 89 C C 1.800 176.764 174.990 -0.045 0.000 1.467 89 C CA 1.088 60.079 59.018 -0.044 0.000 1.542 89 C CB -1.100 26.625 27.740 -0.026 0.000 2.482 89 C HN 0.877 nan 8.230 nan 0.000 0.610 90 G N 4.249 112.998 108.800 -0.085 0.000 2.232 90 G HA2 -0.098 3.901 3.960 0.064 0.000 0.226 90 G HA3 -0.098 3.901 3.960 0.064 0.000 0.226 90 G C 0.506 175.249 174.900 -0.261 0.000 0.996 90 G CA 0.185 45.215 45.100 -0.118 0.000 0.626 90 G HN 1.425 nan 8.290 nan 0.000 0.509 91 G N 1.227 109.774 108.800 -0.422 0.000 2.594 91 G HA2 0.507 4.505 3.960 0.064 0.000 0.243 91 G HA3 0.507 4.505 3.960 0.064 0.000 0.243 91 G C -1.537 173.067 174.900 -0.495 0.000 1.229 91 G CA -0.082 44.469 45.100 -0.916 0.000 0.843 91 G HN 0.314 nan 8.290 nan 0.000 0.578 92 P HA 0.048 nan 4.420 nan 0.000 0.266 92 P C -0.219 176.989 177.300 -0.154 0.000 1.215 92 P CA -0.056 62.899 63.100 -0.243 0.000 0.763 92 P CB 0.607 32.177 31.700 -0.218 0.000 0.806 93 N N 0.453 119.095 118.700 -0.095 0.000 2.800 93 N HA -0.123 4.656 4.740 0.064 0.000 0.250 93 N C -0.115 175.399 175.510 0.007 0.000 1.078 93 N CA 0.930 53.954 53.050 -0.044 0.000 0.804 93 N CB -1.399 37.053 38.487 -0.058 0.000 1.135 93 N HN 0.472 nan 8.380 nan 0.000 0.565 94 I N 0.643 121.210 120.570 -0.006 0.000 2.353 94 I HA 0.228 4.436 4.170 0.064 0.000 0.293 94 I C 1.368 177.516 176.117 0.052 0.000 0.992 94 I CA -0.723 60.614 61.300 0.062 0.000 1.268 94 I CB 1.310 39.279 38.000 -0.053 0.000 1.387 94 I HN -0.191 nan 8.210 nan 0.000 0.478 95 V N 7.017 127.004 119.914 0.122 0.000 2.814 95 V HA -0.088 4.070 4.120 0.064 0.000 0.307 95 V C 0.592 176.773 176.094 0.145 0.000 1.089 95 V CA 0.324 62.680 62.300 0.093 0.000 1.212 95 V CB 0.596 32.421 31.823 0.003 0.000 0.912 95 V HN 0.799 nan 8.190 nan 0.000 0.497 96 K N 5.844 126.359 120.400 0.191 0.000 2.281 96 K HA 0.396 4.755 4.320 0.064 0.000 0.272 96 K C -0.740 176.015 176.600 0.258 0.000 1.048 96 K CA -0.801 55.586 56.287 0.167 0.000 0.898 96 K CB 1.026 33.582 32.500 0.094 0.000 1.128 96 K HN 0.639 nan 8.250 nan 0.000 0.460 97 L N 6.265 127.577 121.223 0.148 0.000 2.418 97 L HA 0.119 4.498 4.340 0.064 0.000 0.274 97 L C 0.044 176.837 176.870 -0.128 0.000 1.135 97 L CA 0.582 55.344 54.840 -0.130 0.000 0.870 97 L CB 0.440 42.406 42.059 -0.156 0.000 1.154 97 L HN 0.847 nan 8.230 nan 0.000 0.462 98 L N 3.076 124.187 121.223 -0.187 0.000 2.470 98 L HA 0.388 4.766 4.340 0.064 0.000 0.219 98 L C 0.067 176.875 176.870 -0.105 0.000 1.071 98 L CA 0.129 54.910 54.840 -0.098 0.000 0.850 98 L CB 0.105 42.136 42.059 -0.047 0.000 1.040 98 L HN 0.634 nan 8.230 nan 0.000 0.475 99 D N -1.154 119.129 120.400 -0.195 0.000 2.694 99 D HA 0.482 5.161 4.640 0.064 0.000 0.260 99 D C -1.540 174.653 176.300 -0.178 0.000 1.250 99 D CA -0.338 53.586 54.000 -0.127 0.000 0.763 99 D CB 2.447 43.212 40.800 -0.058 0.000 1.311 99 D HN -0.180 nan 8.370 nan 0.000 0.420 100 I N 1.272 121.799 120.570 -0.071 0.000 2.534 100 I HA 0.505 4.714 4.170 0.064 0.000 0.288 100 I C -0.291 175.945 176.117 0.198 0.000 1.077 100 I CA -0.932 60.354 61.300 -0.022 0.000 1.051 100 I CB 2.008 39.917 38.000 -0.151 0.000 1.234 100 I HN 0.222 nan 8.210 nan 0.000 0.425 101 V N 3.158 123.249 119.914 0.294 0.000 3.130 101 V HA 0.845 5.004 4.120 0.064 0.000 0.310 101 V C -0.993 175.284 176.094 0.304 0.000 1.158 101 V CA -0.871 61.651 62.300 0.370 0.000 1.029 101 V CB 2.280 34.247 31.823 0.240 0.000 1.057 101 V HN 0.905 nan 8.190 nan 0.000 0.436 102 R N 0.105 120.630 120.500 0.042 0.000 2.771 102 R HA 0.742 5.120 4.340 0.064 0.000 0.274 102 R C -1.392 174.816 176.300 -0.153 0.000 0.987 102 R CA -0.658 55.319 56.100 -0.206 0.000 0.908 102 R CB 1.821 31.649 30.300 -0.787 0.000 1.213 102 R HN 0.804 nan 8.270 nan 0.000 0.468 103 D N 1.015 121.348 120.400 -0.112 0.000 2.277 103 D HA 0.032 4.711 4.640 0.064 0.000 0.249 103 D C 0.732 176.971 176.300 -0.100 0.000 1.134 103 D CA -0.184 53.777 54.000 -0.066 0.000 0.863 103 D CB 1.632 42.420 40.800 -0.019 0.000 1.143 103 D HN 0.640 nan 8.370 nan 0.000 0.458 104 Q N 2.475 122.223 119.800 -0.087 0.000 1.967 104 Q HA -0.287 4.091 4.340 0.064 0.000 0.210 104 Q C 1.435 177.371 176.000 -0.106 0.000 1.005 104 Q CA 1.581 57.312 55.803 -0.121 0.000 0.862 104 Q CB -0.080 28.594 28.738 -0.107 0.000 0.939 104 Q HN 0.692 nan 8.270 nan 0.000 0.417 105 H N -0.672 118.360 119.070 -0.064 0.000 2.289 105 H HA -0.112 4.482 4.556 0.064 0.000 0.296 105 H C 2.435 177.734 175.328 -0.048 0.000 1.091 105 H CA 2.093 58.112 56.048 -0.048 0.000 1.274 105 H CB -0.133 29.609 29.762 -0.034 0.000 1.364 105 H HN 0.421 nan 8.280 nan 0.000 0.490 106 S N -0.060 115.695 115.700 0.093 0.000 2.425 106 S HA -0.012 4.497 4.470 0.064 0.000 0.225 106 S C 0.868 175.461 174.600 -0.011 0.000 1.024 106 S CA 0.189 58.412 58.200 0.039 0.000 0.951 106 S CB 0.424 63.643 63.200 0.031 0.000 0.796 106 S HN 0.202 nan 8.310 nan 0.000 0.498 107 K N 1.441 121.805 120.400 -0.060 0.000 3.129 107 K HA -0.101 4.258 4.320 0.064 0.000 0.273 107 K C -0.726 175.822 176.600 -0.087 0.000 1.123 107 K CA 0.814 57.021 56.287 -0.133 0.000 0.800 107 K CB -2.984 29.435 32.500 -0.134 0.000 1.238 107 K HN 0.580 nan 8.250 nan 0.000 0.492 108 T N 3.140 117.670 114.554 -0.040 0.000 2.779 108 T HA 0.269 4.658 4.350 0.064 0.000 0.296 108 T C -2.076 172.633 174.700 0.016 0.000 0.938 108 T CA -0.883 61.223 62.100 0.011 0.000 1.119 108 T CB 1.097 69.983 68.868 0.030 0.000 0.891 108 T HN 0.036 nan 8.240 nan 0.000 0.526 109 P HA 0.445 nan 4.420 nan 0.000 0.282 109 P C -0.960 176.436 177.300 0.159 0.000 1.249 109 P CA -0.681 62.522 63.100 0.172 0.000 0.806 109 P CB 0.930 32.806 31.700 0.294 0.000 0.984 110 S N 1.611 117.408 115.700 0.162 0.000 2.521 110 S HA 0.533 5.042 4.470 0.064 0.000 0.295 110 S C -0.395 174.239 174.600 0.057 0.000 1.098 110 S CA -0.667 57.602 58.200 0.116 0.000 0.999 110 S CB 0.646 63.897 63.200 0.085 0.000 1.034 110 S HN 0.243 nan 8.310 nan 0.000 0.483 111 L N 3.542 124.773 121.223 0.013 0.000 2.295 111 L HA 0.558 4.937 4.340 0.064 0.000 0.285 111 L C -0.729 175.930 176.870 -0.352 0.000 1.035 111 L CA -0.818 53.900 54.840 -0.204 0.000 0.806 111 L CB 0.720 42.645 42.059 -0.224 0.000 1.214 111 L HN 0.409 nan 8.230 nan 0.000 0.426 112 I N 3.182 123.438 120.570 -0.523 0.000 2.354 112 I HA 0.425 4.634 4.170 0.064 0.000 0.292 112 I C -0.269 175.511 176.117 -0.562 0.000 0.989 112 I CA -0.221 60.791 61.300 -0.480 0.000 1.188 112 I CB 1.076 38.672 38.000 -0.674 0.000 1.342 112 I HN 0.344 nan 8.210 nan 0.000 0.457 113 F N 3.727 123.656 119.950 -0.036 0.000 2.598 113 F HA 0.374 4.940 4.527 0.064 0.000 0.327 113 F C 0.779 176.604 175.800 0.043 0.000 1.057 113 F CA -1.002 57.004 58.000 0.010 0.000 0.957 113 F CB 0.799 39.820 39.000 0.036 0.000 1.278 113 F HN 0.432 nan 8.300 nan 0.000 0.484 114 E N 1.189 121.553 120.200 0.274 0.000 2.415 114 E HA -0.104 4.284 4.350 0.064 0.000 0.262 114 E C -1.143 175.599 176.600 0.236 0.000 1.038 114 E CA -0.224 56.303 56.400 0.211 0.000 0.921 114 E CB 0.183 29.976 29.700 0.155 0.000 0.950 114 E HN 0.602 nan 8.360 nan 0.000 0.438 115 Y N 2.505 122.872 120.300 0.112 0.000 2.497 115 Y HA 0.268 4.857 4.550 0.065 0.000 0.334 115 Y C -0.608 175.336 175.900 0.073 0.000 1.199 115 Y CA -0.204 57.954 58.100 0.096 0.000 1.425 115 Y CB 0.715 39.226 38.460 0.085 0.000 1.291 115 Y HN 0.280 nan 8.280 nan 0.000 0.562 116 V N 6.059 125.528 119.914 -0.741 0.000 2.577 116 V HA 0.215 4.373 4.120 0.064 0.000 0.303 116 V C -0.925 174.664 176.094 -0.842 0.000 1.042 116 V CA -1.127 60.841 62.300 -0.553 0.000 0.872 116 V CB 1.761 33.420 31.823 -0.273 0.000 0.998 116 V HN 0.755 nan 8.190 nan 0.000 0.423 117 N N 3.606 122.013 118.700 -0.488 0.000 2.936 117 N HA 0.238 5.017 4.740 0.064 0.000 0.243 117 N C -0.517 174.942 175.510 -0.086 0.000 1.149 117 N CA -0.244 52.651 53.050 -0.258 0.000 0.914 117 N CB 0.438 38.945 38.487 0.033 0.000 1.179 117 N HN 0.793 nan 8.380 nan 0.000 0.502 118 N N 0.650 119.295 118.700 -0.093 0.000 2.515 118 N HA 0.336 5.114 4.740 0.064 0.000 0.279 118 N C -0.993 174.507 175.510 -0.016 0.000 1.164 118 N CA -0.042 52.977 53.050 -0.050 0.000 0.982 118 N CB 0.841 39.287 38.487 -0.068 0.000 1.170 118 N HN 0.144 nan 8.380 nan 0.000 0.474 119 T N 1.681 116.226 114.554 -0.015 0.000 2.771 119 T HA 0.104 4.493 4.350 0.064 0.000 0.281 119 T C -0.874 173.793 174.700 -0.054 0.000 0.982 119 T CA -0.450 61.639 62.100 -0.018 0.000 0.978 119 T CB 0.655 69.524 68.868 0.001 0.000 0.930 119 T HN 0.513 nan 8.240 nan 0.000 0.447 120 D N 2.542 122.900 120.400 -0.071 0.000 2.662 120 D HA -0.119 4.560 4.640 0.064 0.000 0.237 120 D C 1.156 177.312 176.300 -0.241 0.000 1.154 120 D CA -0.283 53.637 54.000 -0.134 0.000 0.861 120 D CB 0.158 40.864 40.800 -0.155 0.000 1.146 120 D HN 0.574 nan 8.370 nan 0.000 0.518 121 F N 4.007 123.723 119.950 -0.391 0.000 2.202 121 F HA -0.121 4.446 4.527 0.066 0.000 0.301 121 F C 1.690 177.089 175.800 -0.669 0.000 1.082 121 F CA 0.872 58.423 58.000 -0.749 0.000 1.313 121 F CB -0.282 38.057 39.000 -1.101 0.000 1.024 121 F HN 0.228 nan 8.300 nan 0.000 0.495 122 K N 0.779 120.474 120.400 -1.174 0.000 2.211 122 K HA -0.019 4.339 4.320 0.064 0.000 0.203 122 K C 1.997 178.381 176.600 -0.361 0.000 1.050 122 K CA 1.362 57.151 56.287 -0.831 0.000 0.945 122 K CB -0.220 31.816 32.500 -0.774 0.000 0.732 122 K HN 0.364 nan 8.250 nan 0.000 0.451 123 V N 0.793 120.538 119.914 -0.280 0.000 2.795 123 V HA -0.102 4.056 4.120 0.064 0.000 0.243 123 V C 1.958 178.003 176.094 -0.080 0.000 1.069 123 V CA 0.474 62.690 62.300 -0.140 0.000 1.089 123 V CB -0.101 31.655 31.823 -0.112 0.000 0.756 123 V HN 0.131 nan 8.190 nan 0.000 0.471 124 L N -0.391 120.774 121.223 -0.096 0.000 2.027 124 L HA -0.118 4.260 4.340 0.064 0.000 0.206 124 L C 2.434 179.374 176.870 0.116 0.000 1.074 124 L CA 2.247 57.069 54.840 -0.030 0.000 0.745 124 L CB -0.802 41.234 42.059 -0.039 0.000 0.898 124 L HN 0.277 nan 8.230 nan 0.000 0.433 125 Y N 0.342 120.620 120.300 -0.038 0.000 2.128 125 Y HA -0.111 4.479 4.550 0.067 0.000 0.284 125 Y C -0.084 175.821 175.900 0.008 0.000 1.154 125 Y CA 0.896 58.999 58.100 0.005 0.000 1.149 125 Y CB -2.609 35.895 38.460 0.074 0.000 0.976 125 Y HN 0.291 nan 8.280 nan 0.000 0.505 126 P HA -0.124 nan 4.420 nan 0.000 0.220 126 P C 1.367 178.723 177.300 0.094 0.000 1.144 126 P CA 2.384 65.545 63.100 0.103 0.000 0.800 126 P CB -0.255 31.480 31.700 0.059 0.000 0.772 127 T N -5.219 109.381 114.554 0.077 0.000 3.040 127 T HA 0.169 4.558 4.350 0.064 0.000 0.250 127 T C 0.608 175.363 174.700 0.090 0.000 1.058 127 T CA -0.151 61.991 62.100 0.070 0.000 0.988 127 T CB -0.631 68.266 68.868 0.048 0.000 0.993 127 T HN -0.078 nan 8.240 nan 0.000 0.519 128 L N 3.746 125.024 121.223 0.091 0.000 2.453 128 L HA 0.303 4.681 4.340 0.064 0.000 0.272 128 L C 1.210 178.179 176.870 0.165 0.000 1.182 128 L CA -0.538 54.378 54.840 0.126 0.000 0.858 128 L CB 0.567 42.686 42.059 0.101 0.000 1.120 128 L HN 0.360 nan 8.230 nan 0.000 0.474 129 T N -2.249 112.413 114.554 0.180 0.000 2.849 129 T HA 0.039 4.427 4.350 0.064 0.000 0.284 129 T C 0.824 175.630 174.700 0.175 0.000 1.004 129 T CA -0.544 61.659 62.100 0.171 0.000 1.021 129 T CB 1.358 70.308 68.868 0.137 0.000 1.013 129 T HN 0.683 nan 8.240 nan 0.000 0.527 130 D N -0.439 120.076 120.400 0.191 0.000 2.158 130 D HA -0.232 4.447 4.640 0.064 0.000 0.197 130 D C 1.534 177.891 176.300 0.094 0.000 0.995 130 D CA 1.542 55.621 54.000 0.132 0.000 0.846 130 D CB -0.507 40.367 40.800 0.124 0.000 0.941 130 D HN 0.694 nan 8.370 nan 0.000 0.456 131 Y N 1.043 121.341 120.300 -0.003 0.000 2.242 131 Y HA -0.105 4.484 4.550 0.065 0.000 0.291 131 Y C 1.730 177.624 175.900 -0.011 0.000 1.137 131 Y CA 1.925 59.996 58.100 -0.049 0.000 1.181 131 Y CB -0.236 38.179 38.460 -0.075 0.000 0.989 131 Y HN -0.051 nan 8.280 nan 0.000 0.527 132 D N 0.360 120.787 120.400 0.044 0.000 2.123 132 D HA -0.223 4.455 4.640 0.064 0.000 0.196 132 D C 2.341 178.668 176.300 0.044 0.000 0.992 132 D CA 1.819 55.820 54.000 0.002 0.000 0.833 132 D CB -0.353 40.597 40.800 0.250 0.000 0.954 132 D HN 0.445 nan 8.370 nan 0.000 0.455 133 I N 0.977 121.600 120.570 0.088 0.000 2.142 133 I HA -0.267 3.941 4.170 0.064 0.000 0.240 133 I C 2.620 178.831 176.117 0.155 0.000 1.078 133 I CA 1.119 62.505 61.300 0.144 0.000 1.343 133 I CB -0.169 37.906 38.000 0.126 0.000 1.046 133 I HN -0.074 nan 8.210 nan 0.000 0.405 134 R N -0.215 120.281 120.500 -0.007 0.000 2.096 134 R HA -0.258 4.120 4.340 0.064 0.000 0.240 134 R C 2.402 178.693 176.300 -0.014 0.000 1.139 134 R CA 2.119 58.144 56.100 -0.126 0.000 0.952 134 R CB -0.840 29.109 30.300 -0.585 0.000 0.854 134 R HN 0.378 nan 8.270 nan 0.000 0.436 135 Y N 0.537 120.582 120.300 -0.426 0.000 2.114 135 Y HA -0.288 4.302 4.550 0.068 0.000 0.284 135 Y C 1.990 177.792 175.900 -0.165 0.000 1.143 135 Y CA 1.501 59.345 58.100 -0.427 0.000 1.135 135 Y CB -0.432 37.603 38.460 -0.708 0.000 0.980 135 Y HN -0.029 nan 8.280 nan 0.000 0.499 136 Y N -0.180 120.098 120.300 -0.037 0.000 2.242 136 Y HA -0.222 4.366 4.550 0.063 0.000 0.291 136 Y C 2.507 178.344 175.900 -0.104 0.000 1.137 136 Y CA 0.899 58.940 58.100 -0.099 0.000 1.181 136 Y CB -0.638 37.849 38.460 0.046 0.000 0.989 136 Y HN 0.159 nan 8.280 nan 0.000 0.527 137 I N -1.256 119.411 120.570 0.161 0.000 2.226 137 I HA -0.348 3.861 4.170 0.064 0.000 0.245 137 I C 2.214 178.290 176.117 -0.068 0.000 1.100 137 I CA 1.572 62.950 61.300 0.131 0.000 1.374 137 I CB -1.387 36.799 38.000 0.311 0.000 1.057 137 I HN 0.230 nan 8.210 nan 0.000 0.413 138 Y N 2.282 122.395 120.300 -0.312 0.000 2.181 138 Y HA -0.230 4.342 4.550 0.038 0.000 0.288 138 Y C 2.579 178.220 175.900 -0.431 0.000 1.146 138 Y CA 1.682 59.406 58.100 -0.628 0.000 1.164 138 Y CB 0.001 38.097 38.460 -0.606 0.000 0.982 138 Y HN 0.161 nan 8.280 nan 0.000 0.515 139 E N -0.242 119.777 120.200 -0.302 0.000 2.106 139 E HA -0.182 4.207 4.350 0.064 0.000 0.192 139 E C 2.168 178.624 176.600 -0.240 0.000 0.984 139 E CA 0.992 57.212 56.400 -0.300 0.000 0.806 139 E CB -0.586 28.945 29.700 -0.282 0.000 0.750 139 E HN 0.437 nan 8.360 nan 0.000 0.458 140 L N 0.966 122.077 121.223 -0.187 0.000 2.056 140 L HA -0.105 4.273 4.340 0.064 0.000 0.207 140 L C 2.228 178.973 176.870 -0.208 0.000 1.078 140 L CA 1.303 56.044 54.840 -0.165 0.000 0.749 140 L CB -0.684 41.300 42.059 -0.125 0.000 0.901 140 L HN 0.058 nan 8.230 nan 0.000 0.433 141 L N -0.672 120.386 121.223 -0.274 0.000 2.079 141 L HA -0.283 4.096 4.340 0.064 0.000 0.210 141 L C 2.583 179.264 176.870 -0.315 0.000 1.081 141 L CA 1.545 56.202 54.840 -0.304 0.000 0.752 141 L CB -0.585 41.216 42.059 -0.430 0.000 0.896 141 L HN 0.263 nan 8.230 nan 0.000 0.433 142 K N -0.192 119.974 120.400 -0.389 0.000 2.063 142 K HA -0.173 4.185 4.320 0.064 0.000 0.208 142 K C 2.224 178.729 176.600 -0.157 0.000 1.048 142 K CA 1.403 57.510 56.287 -0.301 0.000 0.928 142 K CB -0.245 32.071 32.500 -0.307 0.000 0.713 142 K HN 0.319 nan 8.250 nan 0.000 0.442 143 A N 1.047 123.786 122.820 -0.135 0.000 1.898 143 A HA -0.112 4.246 4.320 0.064 0.000 0.216 143 A C 2.066 179.628 177.584 -0.037 0.000 1.181 143 A CA 1.193 53.210 52.037 -0.033 0.000 0.620 143 A CB -0.480 18.516 19.000 -0.007 0.000 0.819 143 A HN 0.153 nan 8.150 nan 0.000 0.442 144 L N -0.881 120.243 121.223 -0.165 0.000 2.072 144 L HA -0.141 4.238 4.340 0.064 0.000 0.205 144 L C 2.387 178.960 176.870 -0.495 0.000 1.079 144 L CA 1.636 56.252 54.840 -0.373 0.000 0.752 144 L CB -0.517 41.363 42.059 -0.298 0.000 0.906 144 L HN 0.451 nan 8.230 nan 0.000 0.436 145 D N -0.711 119.563 120.400 -0.211 0.000 2.117 145 D HA -0.287 4.391 4.640 0.064 0.000 0.197 145 D C 2.078 178.296 176.300 -0.136 0.000 0.987 145 D CA 1.264 55.215 54.000 -0.081 0.000 0.829 145 D CB -0.047 40.743 40.800 -0.016 0.000 0.961 145 D HN 0.263 nan 8.370 nan 0.000 0.460 146 Y N 0.813 120.986 120.300 -0.212 0.000 2.114 146 Y HA -0.232 4.353 4.550 0.058 0.000 0.284 146 Y C 2.625 178.383 175.900 -0.238 0.000 1.143 146 Y CA 1.924 59.900 58.100 -0.207 0.000 1.135 146 Y CB -0.810 37.555 38.460 -0.157 0.000 0.980 146 Y HN 0.388 nan 8.280 nan 0.000 0.499 147 C N -0.635 118.539 119.300 -0.210 0.000 2.440 147 C HA -0.140 4.358 4.460 0.064 0.000 0.278 147 C C 2.531 177.386 174.990 -0.225 0.000 1.295 147 C CA 1.161 60.049 59.018 -0.217 0.000 1.738 147 C CB -1.565 26.217 27.740 0.069 0.000 1.987 147 C HN 0.544 nan 8.230 nan 0.000 0.492 148 H N 2.425 121.313 119.070 -0.303 0.000 2.353 148 H HA -0.071 4.519 4.556 0.056 0.000 0.300 148 H C 2.724 177.437 175.328 -1.026 0.000 1.090 148 H CA 2.396 58.054 56.048 -0.649 0.000 1.327 148 H CB -0.867 28.553 29.762 -0.569 0.000 1.383 148 H HN 0.758 nan 8.280 nan 0.000 0.508 149 S N 0.540 115.544 115.700 -1.161 0.000 2.442 149 S HA -0.112 4.396 4.470 0.064 0.000 0.236 149 S C 1.420 175.534 174.600 -0.810 0.000 1.007 149 S CA 0.807 58.013 58.200 -1.657 0.000 0.965 149 S CB 0.055 62.548 63.200 -1.178 0.000 0.773 149 S HN 0.289 nan 8.310 nan 0.000 0.504 150 Q N 0.568 120.015 119.800 -0.589 0.000 2.204 150 Q HA 0.331 4.710 4.340 0.064 0.000 0.209 150 Q C 1.119 177.127 176.000 0.015 0.000 0.861 150 Q CA 0.467 56.085 55.803 -0.308 0.000 0.971 150 Q CB 0.106 28.614 28.738 -0.384 0.000 1.095 150 Q HN 0.754 nan 8.270 nan 0.000 0.486 151 G N 1.363 110.172 108.800 0.016 0.000 2.176 151 G HA2 -0.261 3.738 3.960 0.064 0.000 0.252 151 G HA3 -0.261 3.738 3.960 0.064 0.000 0.252 151 G C 0.037 175.164 174.900 0.380 0.000 1.024 151 G CA 0.110 45.410 45.100 0.333 0.000 0.755 151 G HN 0.356 nan 8.290 nan 0.000 0.507 152 I N -0.119 120.618 120.570 0.278 0.000 2.608 152 I HA 0.547 4.755 4.170 0.064 0.000 0.295 152 I C 0.418 176.792 176.117 0.428 0.000 1.049 152 I CA -1.072 60.337 61.300 0.181 0.000 1.063 152 I CB 1.894 39.840 38.000 -0.089 0.000 1.248 152 I HN 0.008 nan 8.210 nan 0.000 0.424 153 M N 4.376 124.163 119.600 0.313 0.000 2.268 153 M HA 0.312 4.830 4.480 0.064 0.000 0.344 153 M C 0.986 177.453 176.300 0.278 0.000 1.106 153 M CA -0.619 54.898 55.300 0.362 0.000 1.010 153 M CB 1.758 34.443 32.600 0.141 0.000 1.649 153 M HN 0.589 nan 8.290 nan 0.000 0.443 154 H N 4.117 123.299 119.070 0.187 0.000 2.333 154 H HA 0.035 4.631 4.556 0.065 0.000 0.302 154 H C 0.447 175.723 175.328 -0.085 0.000 1.075 154 H CA 1.983 58.000 56.048 -0.051 0.000 1.348 154 H CB 0.493 30.059 29.762 -0.327 0.000 1.393 154 H HN 0.757 nan 8.280 nan 0.000 0.509 155 R N -0.106 120.462 120.500 0.114 0.000 4.000 155 R HA -0.188 4.191 4.340 0.064 0.000 0.362 155 R C -0.597 175.725 176.300 0.037 0.000 1.183 155 R CA 1.057 57.180 56.100 0.039 0.000 1.011 155 R CB -1.700 28.598 30.300 -0.004 0.000 1.501 155 R HN 0.349 nan 8.270 nan 0.000 0.553 156 D N -0.130 120.380 120.400 0.184 0.000 3.118 156 D HA 0.133 4.812 4.640 0.064 0.000 0.352 156 D C -0.670 175.675 176.300 0.076 0.000 1.498 156 D CA -0.169 53.894 54.000 0.106 0.000 0.759 156 D CB 0.755 41.544 40.800 -0.019 0.000 1.251 156 D HN -0.014 nan 8.370 nan 0.000 0.504 157 V N 2.528 122.420 119.914 -0.036 0.000 2.529 157 V HA 0.280 4.438 4.120 0.064 0.000 0.292 157 V C 0.460 176.311 176.094 -0.404 0.000 1.028 157 V CA 0.604 62.724 62.300 -0.300 0.000 1.074 157 V CB 0.498 32.179 31.823 -0.237 0.000 0.958 157 V HN 0.332 nan 8.190 nan 0.000 0.481 158 K N 3.843 123.906 120.400 -0.561 0.000 2.642 158 K HA 0.443 4.802 4.320 0.064 0.000 0.290 158 K C -2.969 173.225 176.600 -0.676 0.000 1.006 158 K CA -1.558 54.145 56.287 -0.973 0.000 0.869 158 K CB 1.319 33.220 32.500 -0.998 0.000 1.499 158 K HN 0.075 nan 8.250 nan 0.000 0.403 159 P HA -0.168 nan 4.420 nan 0.000 0.216 159 P C 0.563 177.415 177.300 -0.747 0.000 1.153 159 P CA 1.518 64.099 63.100 -0.865 0.000 0.858 159 P CB -0.096 30.546 31.700 -1.763 0.000 0.789 160 H N -1.938 116.806 119.070 -0.544 0.000 2.489 160 H HA -0.028 4.567 4.556 0.064 0.000 0.295 160 H C 0.967 176.175 175.328 -0.201 0.000 1.082 160 H CA 0.923 56.837 56.048 -0.223 0.000 1.295 160 H CB -0.342 29.367 29.762 -0.088 0.000 1.380 160 H HN 0.101 nan 8.280 nan 0.000 0.548 161 N N 0.142 118.741 118.700 -0.169 0.000 2.235 161 N HA 0.072 4.851 4.740 0.064 0.000 0.209 161 N C -0.927 174.443 175.510 -0.234 0.000 1.122 161 N CA 0.170 53.111 53.050 -0.182 0.000 0.845 161 N CB 1.373 39.750 38.487 -0.183 0.000 1.004 161 N HN -0.013 nan 8.380 nan 0.000 0.499 162 V N 2.348 122.126 119.914 -0.228 0.000 2.325 162 V HA 0.353 4.511 4.120 0.064 0.000 0.280 162 V C -0.032 175.974 176.094 -0.146 0.000 1.016 162 V CA -0.533 61.650 62.300 -0.195 0.000 0.818 162 V CB 1.447 33.152 31.823 -0.196 0.000 1.019 162 V HN 0.058 nan 8.190 nan 0.000 0.434 163 M N 5.897 125.423 119.600 -0.123 0.000 2.180 163 M HA 0.535 5.054 4.480 0.064 0.000 0.358 163 M C -0.570 175.672 176.300 -0.097 0.000 1.233 163 M CA 0.095 55.333 55.300 -0.104 0.000 1.114 163 M CB 1.217 33.751 32.600 -0.109 0.000 1.594 163 M HN 0.398 nan 8.290 nan 0.000 0.467 164 I N 2.310 122.821 120.570 -0.099 0.000 2.447 164 I HA 0.185 4.394 4.170 0.064 0.000 0.287 164 I C -0.281 175.820 176.117 -0.027 0.000 1.023 164 I CA -0.635 60.595 61.300 -0.117 0.000 1.083 164 I CB 2.173 39.989 38.000 -0.307 0.000 1.245 164 I HN 0.517 nan 8.210 nan 0.000 0.434 165 D N 5.242 125.669 120.400 0.045 0.000 2.479 165 D HA 0.063 4.741 4.640 0.064 0.000 0.218 165 D C 0.936 177.355 176.300 0.198 0.000 1.131 165 D CA -0.003 54.055 54.000 0.097 0.000 0.916 165 D CB 0.527 41.373 40.800 0.078 0.000 1.022 165 D HN 0.477 nan 8.370 nan 0.000 0.515 166 H N 2.903 122.029 119.070 0.093 0.000 2.421 166 H HA -0.123 4.471 4.556 0.063 0.000 0.298 166 H C 1.564 176.987 175.328 0.158 0.000 1.087 166 H CA 2.144 58.298 56.048 0.177 0.000 1.330 166 H CB 0.424 30.270 29.762 0.140 0.000 1.388 166 H HN 0.520 nan 8.280 nan 0.000 0.526 167 E N 0.296 120.556 120.200 0.100 0.000 2.031 167 E HA -0.115 4.273 4.350 0.064 0.000 0.193 167 E C 1.827 178.432 176.600 0.008 0.000 0.994 167 E CA 1.639 58.045 56.400 0.011 0.000 0.800 167 E CB -0.463 29.267 29.700 0.049 0.000 0.752 167 E HN 0.561 nan 8.360 nan 0.000 0.447 168 L N 0.219 121.481 121.223 0.064 0.000 2.591 168 L HA 0.220 4.598 4.340 0.064 0.000 0.228 168 L C 0.235 177.172 176.870 0.112 0.000 1.133 168 L CA 0.234 55.116 54.840 0.071 0.000 0.880 168 L CB -0.207 41.901 42.059 0.082 0.000 1.033 168 L HN 0.187 nan 8.230 nan 0.000 0.450 169 R N 0.583 121.191 120.500 0.180 0.000 3.416 169 R HA -0.205 4.174 4.340 0.064 0.000 0.263 169 R C 0.150 176.706 176.300 0.427 0.000 1.053 169 R CA 0.636 56.940 56.100 0.341 0.000 0.705 169 R CB -1.950 28.381 30.300 0.052 0.000 1.124 169 R HN 0.318 nan 8.270 nan 0.000 0.444 170 K N 1.186 121.775 120.400 0.315 0.000 2.221 170 K HA 0.574 4.933 4.320 0.064 0.000 0.258 170 K C -0.801 175.906 176.600 0.178 0.000 0.944 170 K CA -0.698 55.720 56.287 0.218 0.000 0.823 170 K CB 1.287 33.862 32.500 0.125 0.000 1.113 170 K HN 0.180 nan 8.250 nan 0.000 0.431 171 L N 3.627 124.926 121.223 0.127 0.000 2.381 171 L HA 0.621 4.999 4.340 0.064 0.000 0.268 171 L C -1.307 175.563 176.870 0.000 0.000 0.997 171 L CA -0.697 54.173 54.840 0.049 0.000 0.818 171 L CB 1.515 43.617 42.059 0.070 0.000 1.310 171 L HN 0.644 nan 8.230 nan 0.000 0.416 172 R N 4.290 124.770 120.500 -0.033 0.000 2.574 172 R HA 0.442 4.820 4.340 0.064 0.000 0.288 172 R C -1.584 174.684 176.300 -0.054 0.000 1.004 172 R CA -0.878 55.205 56.100 -0.029 0.000 0.895 172 R CB 2.092 32.371 30.300 -0.035 0.000 1.191 172 R HN 0.505 nan 8.270 nan 0.000 0.444 173 L N 5.318 126.533 121.223 -0.013 0.000 2.260 173 L HA 0.461 4.840 4.340 0.064 0.000 0.289 173 L C -0.063 176.824 176.870 0.028 0.000 1.057 173 L CA -0.179 54.615 54.840 -0.077 0.000 0.811 173 L CB 0.246 42.260 42.059 -0.075 0.000 1.184 173 L HN 0.661 nan 8.230 nan 0.000 0.429 174 I N 0.701 121.191 120.570 -0.134 0.000 3.237 174 I HA 0.630 4.838 4.170 0.064 0.000 0.308 174 I C -0.423 175.549 176.117 -0.241 0.000 1.093 174 I CA -0.875 60.351 61.300 -0.124 0.000 1.001 174 I CB 1.435 39.334 38.000 -0.168 0.000 1.245 174 I HN 0.544 nan 8.210 nan 0.000 0.485 175 D N 1.762 122.053 120.400 -0.180 0.000 3.357 175 D HA -0.210 4.468 4.640 0.064 0.000 0.238 175 D C -0.696 175.389 176.300 -0.358 0.000 1.126 175 D CA 0.746 54.649 54.000 -0.161 0.000 0.984 175 D CB -0.455 40.273 40.800 -0.119 0.000 0.925 175 D HN 0.689 nan 8.370 nan 0.000 0.414 176 W N 1.024 122.250 121.300 -0.123 0.000 3.438 176 W HA 0.361 5.056 4.660 0.059 0.000 0.322 176 W C 2.238 178.618 176.519 -0.232 0.000 1.261 176 W CA 0.175 57.379 57.345 -0.235 0.000 1.788 176 W CB 0.069 29.461 29.460 -0.114 0.000 1.065 176 W HN 0.462 nan 8.180 nan 0.000 0.715 177 G N 0.006 108.749 108.800 -0.095 0.000 2.509 177 G HA2 -0.157 3.841 3.960 0.064 0.000 0.218 177 G HA3 -0.157 3.841 3.960 0.064 0.000 0.218 177 G C 1.214 175.985 174.900 -0.215 0.000 1.124 177 G CA 0.544 45.569 45.100 -0.125 0.000 0.776 177 G HN 0.314 nan 8.290 nan 0.000 0.547 178 L N 0.178 121.253 121.223 -0.246 0.000 2.693 178 L HA 0.396 4.775 4.340 0.064 0.000 0.235 178 L C 1.517 178.283 176.870 -0.172 0.000 1.127 178 L CA -0.465 54.250 54.840 -0.209 0.000 0.914 178 L CB 0.291 42.241 42.059 -0.182 0.000 1.193 178 L HN 0.183 nan 8.230 nan 0.000 0.502 179 A N 0.466 123.171 122.820 -0.191 0.000 2.386 179 A HA 0.404 4.763 4.320 0.064 0.000 0.248 179 A C 0.090 177.624 177.584 -0.083 0.000 1.082 179 A CA 0.203 52.176 52.037 -0.106 0.000 0.789 179 A CB 0.538 19.570 19.000 0.054 0.000 1.025 179 A HN 0.142 nan 8.150 nan 0.000 0.490 180 E N -0.187 119.978 120.200 -0.059 0.000 2.408 180 E HA 0.455 4.844 4.350 0.064 0.000 0.275 180 E C -1.566 175.007 176.600 -0.045 0.000 0.935 180 E CA -0.419 55.975 56.400 -0.009 0.000 0.775 180 E CB 1.529 31.290 29.700 0.102 0.000 1.277 180 E HN 0.477 nan 8.360 nan 0.000 0.455 181 F N 1.280 121.308 119.950 0.130 0.000 2.412 181 F HA 0.140 4.706 4.527 0.065 0.000 0.348 181 F C 0.426 176.191 175.800 -0.059 0.000 1.102 181 F CA -0.296 57.748 58.000 0.074 0.000 1.196 181 F CB 0.393 39.468 39.000 0.125 0.000 1.144 181 F HN 0.305 nan 8.300 nan 0.000 0.541 182 Y N 4.582 124.839 120.300 -0.071 0.000 2.336 182 Y HA 0.304 4.896 4.550 0.071 0.000 0.335 182 Y C -0.585 175.131 175.900 -0.306 0.000 1.046 182 Y CA -0.649 57.336 58.100 -0.192 0.000 1.198 182 Y CB 0.042 38.255 38.460 -0.411 0.000 1.182 182 Y HN 0.434 nan 8.280 nan 0.000 0.502 183 H N 6.767 125.352 119.070 -0.808 0.000 2.689 183 H HA 0.271 4.866 4.556 0.066 0.000 0.346 183 H C -2.625 172.158 175.328 -0.908 0.000 1.037 183 H CA -2.164 53.457 56.048 -0.711 0.000 1.234 183 H CB 1.701 31.183 29.762 -0.466 0.000 1.572 183 H HN 0.522 nan 8.280 nan 0.000 0.524 184 P HA 0.000 nan 4.420 nan 0.000 0.262 184 P C 1.134 178.344 177.300 -0.150 0.000 1.182 184 P CA 1.236 64.193 63.100 -0.238 0.000 0.761 184 P CB 0.428 32.113 31.700 -0.024 0.000 0.795 185 G N 1.958 110.720 108.800 -0.064 0.000 2.205 185 G HA2 -0.304 3.694 3.960 0.064 0.000 0.261 185 G HA3 -0.304 3.694 3.960 0.064 0.000 0.261 185 G C 0.315 175.133 174.900 -0.136 0.000 0.980 185 G CA 0.228 45.292 45.100 -0.061 0.000 0.632 185 G HN 0.700 nan 8.290 nan 0.000 0.533 186 K N 1.347 121.609 120.400 -0.230 0.000 2.401 186 K HA 0.377 4.735 4.320 0.064 0.000 0.278 186 K C 0.024 176.335 176.600 -0.482 0.000 1.018 186 K CA -0.023 56.015 56.287 -0.415 0.000 0.981 186 K CB 0.207 32.335 32.500 -0.620 0.000 0.933 186 K HN 0.372 nan 8.250 nan 0.000 0.477 187 E N 3.442 123.381 120.200 -0.435 0.000 2.115 187 E HA 0.113 4.501 4.350 0.064 0.000 0.282 187 E C -1.119 175.231 176.600 -0.417 0.000 0.987 187 E CA -0.441 55.772 56.400 -0.311 0.000 0.797 187 E CB 0.657 30.261 29.700 -0.160 0.000 1.086 187 E HN 0.400 nan 8.360 nan 0.000 0.397 188 Y N 1.310 121.467 120.300 -0.238 0.000 2.432 188 Y HA 0.120 4.710 4.550 0.066 0.000 0.322 188 Y C 0.955 176.858 175.900 0.006 0.000 1.246 188 Y CA -0.910 57.083 58.100 -0.177 0.000 1.268 188 Y CB 0.633 38.822 38.460 -0.451 0.000 1.276 188 Y HN 0.414 nan 8.280 nan 0.000 0.499 189 N N 0.810 119.660 118.700 0.250 0.000 2.483 189 N HA -0.008 4.771 4.740 0.064 0.000 0.264 189 N C 0.545 176.231 175.510 0.294 0.000 1.197 189 N CA 0.119 53.295 53.050 0.211 0.000 0.927 189 N CB 1.324 39.912 38.487 0.168 0.000 1.065 189 N HN 0.628 nan 8.380 nan 0.000 0.461 190 V N 1.888 121.930 119.914 0.214 0.000 3.623 190 V HA 0.231 4.390 4.120 0.064 0.000 0.271 190 V C 0.841 176.980 176.094 0.075 0.000 1.248 190 V CA 0.547 62.945 62.300 0.163 0.000 1.156 190 V CB -0.446 31.443 31.823 0.111 0.000 0.870 190 V HN 0.450 nan 8.190 nan 0.000 0.453 191 R N 1.739 122.292 120.500 0.089 0.000 4.138 191 R HA 0.486 4.865 4.340 0.064 0.000 0.206 191 R C -0.337 176.002 176.300 0.065 0.000 1.667 191 R CA 0.177 56.316 56.100 0.064 0.000 1.481 191 R CB 0.492 30.832 30.300 0.068 0.000 1.388 191 R HN 0.656 nan 8.270 nan 0.000 0.776 192 V N -2.729 117.209 119.914 0.040 0.000 3.167 192 V HA 0.948 5.107 4.120 0.064 0.000 0.310 192 V C -0.044 176.059 176.094 0.015 0.000 1.207 192 V CA -0.912 61.405 62.300 0.028 0.000 1.059 192 V CB 1.591 33.430 31.823 0.026 0.000 1.079 192 V HN 0.570 nan 8.190 nan 0.000 0.446 193 A N 0.509 123.344 122.820 0.025 0.000 3.277 193 A HA 0.102 4.461 4.320 0.064 0.000 0.654 193 A C 0.341 177.976 177.584 0.083 0.000 0.495 193 A CA 0.522 52.595 52.037 0.061 0.000 0.233 193 A CB -1.903 17.147 19.000 0.084 0.000 3.774 193 A HN 2.687 nan 8.150 nan 0.000 0.535 194 S N 0.292 116.076 115.700 0.139 0.000 2.565 194 S HA 0.406 4.914 4.470 0.064 0.000 0.276 194 S C 1.407 176.071 174.600 0.107 0.000 1.326 194 S CA 0.795 59.073 58.200 0.131 0.000 1.045 194 S CB 0.949 64.290 63.200 0.234 0.000 0.918 194 S HN 1.410 nan 8.310 nan 0.000 0.505 195 R N 2.773 123.222 120.500 -0.086 0.000 2.159 195 R HA -0.212 4.167 4.340 0.064 0.000 0.252 195 R C 1.039 177.333 176.300 -0.009 0.000 1.144 195 R CA 2.513 58.545 56.100 -0.114 0.000 0.961 195 R CB -0.693 29.462 30.300 -0.242 0.000 0.877 195 R HN 0.880 nan 8.270 nan 0.000 0.444 196 Y N -1.052 119.327 120.300 0.131 0.000 2.497 196 Y HA -0.050 4.538 4.550 0.063 0.000 0.292 196 Y C 1.263 176.942 175.900 -0.369 0.000 1.137 196 Y CA 0.542 58.574 58.100 -0.113 0.000 1.285 196 Y CB -0.161 38.130 38.460 -0.282 0.000 0.991 196 Y HN 0.074 nan 8.280 nan 0.000 0.556 197 F N -0.434 119.715 119.950 0.331 0.000 2.678 197 F HA 0.247 4.811 4.527 0.062 0.000 0.305 197 F C 0.676 176.661 175.800 0.309 0.000 1.090 197 F CA -0.827 57.363 58.000 0.318 0.000 1.272 197 F CB 0.015 39.130 39.000 0.191 0.000 1.060 197 F HN -0.333 nan 8.300 nan 0.000 0.576 198 K N 1.365 121.932 120.400 0.278 0.000 2.416 198 K HA 0.307 4.665 4.320 0.064 0.000 0.283 198 K C 0.805 177.342 176.600 -0.105 0.000 1.037 198 K CA -0.192 56.146 56.287 0.086 0.000 0.995 198 K CB 0.559 33.061 32.500 0.004 0.000 0.938 198 K HN 0.205 nan 8.250 nan 0.000 0.475 199 G N 3.487 112.075 108.800 -0.353 0.000 2.569 199 G HA2 0.072 4.071 3.960 0.064 0.000 0.249 199 G HA3 0.072 4.071 3.960 0.064 0.000 0.249 199 G C -1.697 172.764 174.900 -0.731 0.000 1.216 199 G CA -1.348 43.133 45.100 -1.032 0.000 0.845 199 G HN 0.368 nan 8.290 nan 0.000 0.568 200 P HA -0.195 nan 4.420 nan 0.000 0.217 200 P C 1.917 179.120 177.300 -0.163 0.000 1.151 200 P CA 1.641 64.495 63.100 -0.409 0.000 0.849 200 P CB 0.190 31.675 31.700 -0.359 0.000 0.787 201 E N 0.241 120.333 120.200 -0.181 0.000 2.118 201 E HA -0.178 4.210 4.350 0.064 0.000 0.195 201 E C 1.907 178.434 176.600 -0.122 0.000 0.992 201 E CA 1.315 57.655 56.400 -0.100 0.000 0.804 201 E CB -1.357 28.210 29.700 -0.221 0.000 0.741 201 E HN 0.294 nan 8.360 nan 0.000 0.458 202 L N 0.278 121.379 121.223 -0.203 0.000 2.109 202 L HA -0.040 4.339 4.340 0.064 0.000 0.207 202 L C 2.731 179.561 176.870 -0.067 0.000 1.086 202 L CA 0.700 55.453 54.840 -0.146 0.000 0.760 202 L CB -0.378 41.565 42.059 -0.193 0.000 0.910 202 L HN 0.063 nan 8.230 nan 0.000 0.437 203 L N -0.199 120.976 121.223 -0.081 0.000 2.395 203 L HA -0.040 4.338 4.340 0.064 0.000 0.218 203 L C 1.773 178.645 176.870 0.003 0.000 1.130 203 L CA 0.308 55.132 54.840 -0.027 0.000 0.826 203 L CB -0.137 41.893 42.059 -0.050 0.000 0.941 203 L HN 0.232 nan 8.230 nan 0.000 0.451 204 V N -5.506 114.404 119.914 -0.007 0.000 3.214 204 V HA 0.259 4.417 4.120 0.064 0.000 0.330 204 V C 0.173 176.263 176.094 -0.008 0.000 1.403 204 V CA -0.361 61.935 62.300 -0.005 0.000 1.143 204 V CB -0.039 31.779 31.823 -0.007 0.000 1.098 204 V HN 0.322 nan 8.190 nan 0.000 0.463 205 D N 0.526 120.931 120.400 0.008 0.000 2.907 205 D HA -0.185 4.493 4.640 0.064 0.000 0.226 205 D C -0.018 176.293 176.300 0.018 0.000 1.141 205 D CA 1.139 55.153 54.000 0.023 0.000 0.779 205 D CB -0.824 39.989 40.800 0.023 0.000 1.095 205 D HN 0.647 nan 8.370 nan 0.000 0.430 206 L N 1.048 122.274 121.223 0.005 0.000 2.312 206 L HA 0.124 4.503 4.340 0.064 0.000 0.287 206 L C 1.560 178.484 176.870 0.090 0.000 1.091 206 L CA -0.166 54.668 54.840 -0.010 0.000 0.846 206 L CB 0.468 42.463 42.059 -0.107 0.000 1.219 206 L HN -0.041 nan 8.230 nan 0.000 0.439 207 Q N 1.354 121.202 119.800 0.080 0.000 2.354 207 Q HA -0.021 4.357 4.340 0.064 0.000 0.203 207 Q C -0.168 175.824 176.000 -0.013 0.000 0.933 207 Q CA 0.507 56.373 55.803 0.106 0.000 0.901 207 Q CB 0.325 29.086 28.738 0.038 0.000 1.007 207 Q HN 0.764 nan 8.270 nan 0.000 0.495 208 D N 0.478 120.874 120.400 -0.006 0.000 3.057 208 D HA 0.009 4.688 4.640 0.064 0.000 0.246 208 D C -0.102 176.212 176.300 0.023 0.000 1.238 208 D CA -0.411 53.584 54.000 -0.008 0.000 0.949 208 D CB -0.784 40.032 40.800 0.028 0.000 1.086 208 D HN 0.161 nan 8.370 nan 0.000 0.487 209 Y N -0.123 120.202 120.300 0.042 0.000 2.356 209 Y HA 0.591 5.178 4.550 0.062 0.000 0.341 209 Y C 0.176 176.047 175.900 -0.048 0.000 1.343 209 Y CA -1.090 56.934 58.100 -0.127 0.000 1.570 209 Y CB 0.435 38.767 38.460 -0.213 0.000 1.558 209 Y HN 0.118 nan 8.280 nan 0.000 0.557 210 D N -3.354 117.114 120.400 0.113 0.000 3.057 210 D HA 0.169 4.848 4.640 0.064 0.000 0.328 210 D C 0.104 176.235 176.300 -0.281 0.000 1.317 210 D CA -0.741 53.076 54.000 -0.306 0.000 0.973 210 D CB 0.044 40.482 40.800 -0.604 0.000 1.424 210 D HN 0.342 nan 8.370 nan 0.000 0.569 211 Y N 0.348 120.439 120.300 -0.348 0.000 2.228 211 Y HA -0.168 4.425 4.550 0.071 0.000 0.285 211 Y C 2.683 178.393 175.900 -0.317 0.000 1.178 211 Y CA 1.670 59.470 58.100 -0.500 0.000 1.202 211 Y CB -1.184 36.740 38.460 -0.892 0.000 0.974 211 Y HN 0.450 nan 8.280 nan 0.000 0.527 212 S N 0.002 115.698 115.700 -0.007 0.000 2.440 212 S HA -0.223 4.285 4.470 0.064 0.000 0.238 212 S C 1.983 176.644 174.600 0.103 0.000 1.010 212 S CA 1.127 59.372 58.200 0.075 0.000 0.972 212 S CB -0.963 62.318 63.200 0.134 0.000 0.774 212 S HN 0.426 nan 8.310 nan 0.000 0.501 213 L N 2.666 123.918 121.223 0.049 0.000 2.043 213 L HA -0.154 4.225 4.340 0.064 0.000 0.212 213 L C 1.600 178.543 176.870 0.122 0.000 1.075 213 L CA 2.173 57.022 54.840 0.015 0.000 0.752 213 L CB -1.028 40.937 42.059 -0.157 0.000 0.891 213 L HN 0.104 nan 8.230 nan 0.000 0.432 214 D N -0.907 119.580 120.400 0.145 0.000 2.218 214 D HA -0.155 4.524 4.640 0.064 0.000 0.204 214 D C 2.143 178.543 176.300 0.167 0.000 0.976 214 D CA 1.143 55.253 54.000 0.183 0.000 0.853 214 D CB -0.062 40.919 40.800 0.301 0.000 0.939 214 D HN 0.374 nan 8.370 nan 0.000 0.481 215 M N -0.864 118.839 119.600 0.172 0.000 2.288 215 M HA -0.079 4.440 4.480 0.064 0.000 0.266 215 M C 2.095 178.453 176.300 0.098 0.000 1.072 215 M CA 0.544 55.911 55.300 0.111 0.000 1.132 215 M CB -0.981 31.676 32.600 0.095 0.000 1.386 215 M HN 0.294 nan 8.290 nan 0.000 0.432 216 W N 1.448 122.750 121.300 0.003 0.000 2.379 216 W HA -0.149 4.548 4.660 0.062 0.000 0.307 216 W C 1.933 178.490 176.519 0.064 0.000 1.200 216 W CA 1.690 59.039 57.345 0.006 0.000 1.297 216 W CB -0.391 29.067 29.460 -0.003 0.000 1.140 216 W HN 0.194 nan 8.180 nan 0.000 0.507 217 S N 1.533 117.421 115.700 0.312 0.000 2.359 217 S HA -0.258 4.251 4.470 0.064 0.000 0.224 217 S C 1.760 176.444 174.600 0.140 0.000 1.035 217 S CA 1.722 60.103 58.200 0.300 0.000 1.018 217 S CB -0.992 62.356 63.200 0.248 0.000 0.876 217 S HN 0.290 nan 8.310 nan 0.000 0.448 218 L N 2.159 123.403 121.223 0.034 0.000 2.012 218 L HA -0.041 4.338 4.340 0.064 0.000 0.210 218 L C 2.276 179.104 176.870 -0.071 0.000 1.073 218 L CA 2.144 56.970 54.840 -0.024 0.000 0.748 218 L CB -1.327 40.707 42.059 -0.041 0.000 0.891 218 L HN 0.313 nan 8.230 nan 0.000 0.431 219 G N -1.418 107.262 108.800 -0.200 0.000 2.442 219 G HA2 -0.279 3.719 3.960 0.064 0.000 0.219 219 G HA3 -0.279 3.719 3.960 0.064 0.000 0.219 219 G C 1.576 176.274 174.900 -0.336 0.000 1.141 219 G CA 1.035 45.927 45.100 -0.347 0.000 0.763 219 G HN 0.555 nan 8.290 nan 0.000 0.554 220 C N 0.215 119.352 119.300 -0.272 0.000 2.446 220 C HA 0.070 4.569 4.460 0.064 0.000 0.277 220 C C 2.962 177.957 174.990 0.007 0.000 1.275 220 C CA 0.934 59.856 59.018 -0.160 0.000 1.727 220 C CB -0.830 26.911 27.740 0.000 0.000 2.010 220 C HN 0.467 nan 8.230 nan 0.000 0.486 221 M N -0.417 119.297 119.600 0.191 0.000 2.065 221 M HA -0.160 4.358 4.480 0.064 0.000 0.259 221 M C 2.129 178.450 176.300 0.035 0.000 1.069 221 M CA 1.974 57.381 55.300 0.178 0.000 1.110 221 M CB -0.635 32.013 32.600 0.080 0.000 1.328 221 M HN 0.421 nan 8.290 nan 0.000 0.405 222 F N 1.118 120.963 119.950 -0.175 0.000 2.095 222 F HA -0.210 4.366 4.527 0.082 0.000 0.298 222 F C 2.391 177.985 175.800 -0.343 0.000 1.104 222 F CA 1.597 59.456 58.000 -0.235 0.000 1.232 222 F CB -0.717 38.129 39.000 -0.257 0.000 0.987 222 F HN 0.091 nan 8.300 nan 0.000 0.475 223 A N 0.210 122.698 122.820 -0.553 0.000 1.908 223 A HA -0.083 4.276 4.320 0.064 0.000 0.218 223 A C 2.555 179.855 177.584 -0.473 0.000 1.181 223 A CA 1.790 53.345 52.037 -0.804 0.000 0.627 223 A CB -1.816 16.353 19.000 -1.384 0.000 0.818 223 A HN 0.519 nan 8.150 nan 0.000 0.445 224 G N -0.540 108.108 108.800 -0.253 0.000 2.446 224 G HA2 -0.274 3.725 3.960 0.064 0.000 0.217 224 G HA3 -0.274 3.725 3.960 0.064 0.000 0.217 224 G C 1.666 176.534 174.900 -0.053 0.000 1.168 224 G CA 1.358 46.452 45.100 -0.010 0.000 0.771 224 G HN 0.487 nan 8.290 nan 0.000 0.551 225 M N 0.500 119.988 119.600 -0.186 0.000 2.099 225 M HA 0.051 4.570 4.480 0.064 0.000 0.262 225 M C 2.668 178.774 176.300 -0.322 0.000 1.067 225 M CA 1.503 56.654 55.300 -0.248 0.000 1.124 225 M CB -0.436 31.970 32.600 -0.324 0.000 1.353 225 M HN 0.466 nan 8.290 nan 0.000 0.410 226 I N -2.998 117.223 120.570 -0.581 0.000 2.546 226 I HA -0.127 4.081 4.170 0.064 0.000 0.255 226 I C 1.329 177.105 176.117 -0.568 0.000 1.163 226 I CA 1.409 62.302 61.300 -0.678 0.000 1.457 226 I CB -0.378 36.988 38.000 -1.057 0.000 1.092 226 I HN 0.043 nan 8.210 nan 0.000 0.434 227 F N 1.795 121.586 119.950 -0.266 0.000 2.727 227 F HA 0.376 4.942 4.527 0.065 0.000 0.302 227 F C 0.613 176.385 175.800 -0.047 0.000 1.097 227 F CA -0.475 57.464 58.000 -0.102 0.000 1.330 227 F CB -0.088 38.914 39.000 0.003 0.000 1.084 227 F HN -0.019 nan 8.300 nan 0.000 0.578 228 R N 1.099 121.640 120.500 0.067 0.000 3.079 228 R HA -0.242 4.136 4.340 0.064 0.000 0.254 228 R C -0.121 176.231 176.300 0.088 0.000 0.900 228 R CA 0.421 56.558 56.100 0.062 0.000 0.641 228 R CB -1.774 28.550 30.300 0.041 0.000 1.307 228 R HN 0.305 nan 8.270 nan 0.000 0.477 229 K N 1.060 121.520 120.400 0.100 0.000 3.050 229 K HA 0.105 4.463 4.320 0.064 0.000 0.185 229 K C -0.878 175.729 176.600 0.011 0.000 1.147 229 K CA -0.346 55.972 56.287 0.050 0.000 0.916 229 K CB 0.824 33.380 32.500 0.092 0.000 1.119 229 K HN 0.087 nan 8.250 nan 0.000 0.605 230 E N 3.504 123.707 120.200 0.005 0.000 2.167 230 E HA 0.274 4.662 4.350 0.064 0.000 0.284 230 E C -2.164 174.328 176.600 -0.180 0.000 1.016 230 E CA -1.700 54.709 56.400 0.015 0.000 0.817 230 E CB 1.263 31.062 29.700 0.165 0.000 1.080 230 E HN 0.430 nan 8.360 nan 0.000 0.397 231 P HA 0.182 nan 4.420 nan 0.000 0.281 231 P C 0.575 177.746 177.300 -0.214 0.000 1.281 231 P CA -0.507 62.495 63.100 -0.163 0.000 0.811 231 P CB 0.717 32.243 31.700 -0.290 0.000 1.154 232 F N -0.075 119.668 119.950 -0.345 0.000 2.128 232 F HA 0.097 4.666 4.527 0.069 0.000 0.295 232 F C 0.676 176.150 175.800 -0.544 0.000 1.100 232 F CA 0.973 58.667 58.000 -0.510 0.000 1.260 232 F CB -0.130 38.455 39.000 -0.693 0.000 1.009 232 F HN 0.008 nan 8.300 nan 0.000 0.476 233 F N 0.394 120.285 119.950 -0.100 0.000 2.293 233 F HA 0.196 4.760 4.527 0.062 0.000 0.370 233 F C -0.727 175.048 175.800 -0.041 0.000 1.090 233 F CA -1.002 56.950 58.000 -0.079 0.000 1.133 233 F CB -0.067 38.981 39.000 0.080 0.000 1.360 233 F HN -0.164 nan 8.300 nan 0.000 0.489 234 Y N 3.148 123.368 120.300 -0.133 0.000 2.880 234 Y HA 0.577 5.165 4.550 0.064 0.000 0.329 234 Y C 0.368 176.201 175.900 -0.111 0.000 1.156 234 Y CA -1.532 56.407 58.100 -0.268 0.000 1.348 234 Y CB 0.331 38.594 38.460 -0.328 0.000 1.280 234 Y HN 0.540 nan 8.280 nan 0.000 0.516 235 G N 2.562 111.419 108.800 0.095 0.000 2.425 235 G HA2 0.163 4.161 3.960 0.064 0.000 0.302 235 G HA3 0.163 4.161 3.960 0.064 0.000 0.302 235 G C 0.243 175.118 174.900 -0.043 0.000 1.159 235 G CA -0.303 44.766 45.100 -0.051 0.000 0.865 235 G HN 0.678 nan 8.290 nan 0.000 0.515 236 H N 0.003 119.032 119.070 -0.068 0.000 2.497 236 H HA 0.113 4.708 4.556 0.065 0.000 0.282 236 H C 0.380 175.701 175.328 -0.012 0.000 1.003 236 H CA 1.052 57.059 56.048 -0.069 0.000 1.307 236 H CB 0.656 30.359 29.762 -0.098 0.000 1.437 236 H HN 0.720 nan 8.280 nan 0.000 0.544 237 D N -1.914 118.551 120.400 0.108 0.000 2.744 237 D HA 0.069 4.747 4.640 0.064 0.000 0.304 237 D C 0.727 177.050 176.300 0.038 0.000 1.179 237 D CA -0.719 53.307 54.000 0.044 0.000 1.024 237 D CB 0.232 41.034 40.800 0.003 0.000 1.453 237 D HN -0.321 nan 8.370 nan 0.000 0.529 238 N N -0.794 117.906 118.700 0.000 0.000 2.149 238 N HA -0.145 4.634 4.740 0.064 0.000 0.188 238 N C 1.312 176.904 175.510 0.136 0.000 1.019 238 N CA 1.230 54.302 53.050 0.036 0.000 0.857 238 N CB -0.523 37.966 38.487 0.003 0.000 0.997 238 N HN 0.432 nan 8.380 nan 0.000 0.426 239 H N 0.252 119.326 119.070 0.006 0.000 2.357 239 H HA -0.048 4.547 4.556 0.064 0.000 0.301 239 H C 1.531 176.859 175.328 -0.000 0.000 1.082 239 H CA 1.056 57.106 56.048 0.003 0.000 1.342 239 H CB -0.635 29.132 29.762 0.008 0.000 1.389 239 H HN 0.257 nan 8.280 nan 0.000 0.511 240 D N -0.016 120.465 120.400 0.134 0.000 2.178 240 D HA -0.144 4.535 4.640 0.064 0.000 0.201 240 D C 2.241 178.556 176.300 0.026 0.000 0.980 240 D CA 0.848 54.877 54.000 0.048 0.000 0.842 240 D CB 0.125 40.929 40.800 0.008 0.000 0.948 240 D HN 0.171 nan 8.370 nan 0.000 0.472 241 Q N -0.212 119.620 119.800 0.054 0.000 2.061 241 Q HA -0.105 4.273 4.340 0.064 0.000 0.204 241 Q C 2.010 178.011 176.000 0.001 0.000 0.984 241 Q CA 1.147 56.983 55.803 0.054 0.000 0.846 241 Q CB -0.621 28.161 28.738 0.074 0.000 0.902 241 Q HN 0.390 nan 8.270 nan 0.000 0.421 242 L N -0.660 120.564 121.223 0.003 0.000 2.093 242 L HA -0.095 4.283 4.340 0.064 0.000 0.208 242 L C 2.074 178.932 176.870 -0.020 0.000 1.085 242 L CA 1.330 56.156 54.840 -0.022 0.000 0.755 242 L CB -0.600 41.453 42.059 -0.010 0.000 0.904 242 L HN 0.148 nan 8.230 nan 0.000 0.435 243 V N -0.092 119.814 119.914 -0.014 0.000 2.287 243 V HA -0.314 3.844 4.120 0.064 0.000 0.248 243 V C 2.683 178.731 176.094 -0.077 0.000 1.053 243 V CA 1.903 64.183 62.300 -0.034 0.000 1.027 243 V CB -0.844 30.968 31.823 -0.018 0.000 0.646 243 V HN 0.413 nan 8.190 nan 0.000 0.447 244 K N -0.157 120.216 120.400 -0.046 0.000 2.097 244 K HA -0.016 4.342 4.320 0.064 0.000 0.206 244 K C 1.968 178.580 176.600 0.020 0.000 1.049 244 K CA 1.392 57.675 56.287 -0.006 0.000 0.933 244 K CB -0.624 31.910 32.500 0.057 0.000 0.717 244 K HN 0.453 nan 8.250 nan 0.000 0.442 245 I N 0.995 121.482 120.570 -0.138 0.000 2.202 245 I HA -0.249 3.960 4.170 0.064 0.000 0.242 245 I C 2.395 178.488 176.117 -0.041 0.000 1.091 245 I CA 1.184 62.291 61.300 -0.320 0.000 1.368 245 I CB -0.417 37.352 38.000 -0.385 0.000 1.058 245 I HN 0.039 nan 8.210 nan 0.000 0.410 246 A N 0.689 123.523 122.820 0.024 0.000 1.940 246 A HA -0.233 4.126 4.320 0.064 0.000 0.219 246 A C 2.218 179.788 177.584 -0.024 0.000 1.176 246 A CA 1.638 53.734 52.037 0.099 0.000 0.631 246 A CB -0.494 18.554 19.000 0.080 0.000 0.814 246 A HN 0.345 nan 8.150 nan 0.000 0.446 247 K N -0.720 119.567 120.400 -0.189 0.000 2.515 247 K HA 0.061 4.420 4.320 0.064 0.000 0.196 247 K C 1.337 177.919 176.600 -0.030 0.000 1.038 247 K CA 0.879 57.008 56.287 -0.263 0.000 0.967 247 K CB 0.026 32.339 32.500 -0.312 0.000 0.780 247 K HN 0.388 nan 8.250 nan 0.000 0.483 248 V N 0.291 120.242 119.914 0.060 0.000 2.743 248 V HA -0.044 4.115 4.120 0.064 0.000 0.237 248 V C 1.798 177.880 176.094 -0.020 0.000 1.113 248 V CA 0.605 62.965 62.300 0.099 0.000 1.141 248 V CB -0.038 31.949 31.823 0.273 0.000 0.873 248 V HN 0.187 nan 8.190 nan 0.000 0.486 249 L N 0.479 121.706 121.223 0.007 0.000 2.240 249 L HA 0.326 4.704 4.340 0.064 0.000 0.211 249 L C 1.130 178.067 176.870 0.112 0.000 1.106 249 L CA 1.161 55.983 54.840 -0.029 0.000 0.793 249 L CB -0.710 41.210 42.059 -0.232 0.000 0.927 249 L HN 0.598 nan 8.230 nan 0.000 0.446 250 G N -0.444 108.457 108.800 0.169 0.000 2.675 250 G HA2 -0.237 3.761 3.960 0.064 0.000 0.686 250 G HA3 -0.237 3.761 3.960 0.064 0.000 0.686 250 G C 0.289 175.332 174.900 0.238 0.000 1.215 250 G CA -0.126 45.084 45.100 0.184 0.000 0.777 250 G HN 0.048 nan 8.290 nan 0.000 0.638 251 T N -0.910 113.743 114.554 0.165 0.000 3.067 251 T HA 0.052 4.440 4.350 0.064 0.000 0.257 251 T C 1.774 176.493 174.700 0.031 0.000 1.105 251 T CA 1.962 64.115 62.100 0.089 0.000 1.104 251 T CB -0.255 68.664 68.868 0.085 0.000 0.925 251 T HN 0.487 nan 8.240 nan 0.000 0.498 252 D N 1.366 121.804 120.400 0.063 0.000 2.087 252 D HA -0.049 4.629 4.640 0.064 0.000 0.192 252 D C 2.309 178.635 176.300 0.044 0.000 0.993 252 D CA 1.668 55.695 54.000 0.046 0.000 0.828 252 D CB -0.918 39.916 40.800 0.057 0.000 0.968 252 D HN 0.546 nan 8.370 nan 0.000 0.448 253 G N 0.811 109.675 108.800 0.106 0.000 2.450 253 G HA2 -0.224 3.775 3.960 0.064 0.000 0.220 253 G HA3 -0.224 3.775 3.960 0.064 0.000 0.220 253 G C 1.617 176.454 174.900 -0.106 0.000 1.130 253 G CA 0.709 45.897 45.100 0.147 0.000 0.760 253 G HN 0.219 nan 8.290 nan 0.000 0.557 254 L N 1.344 122.298 121.223 -0.449 0.000 1.994 254 L HA -0.033 4.345 4.340 0.064 0.000 0.208 254 L C 2.314 179.056 176.870 -0.213 0.000 1.071 254 L CA 1.992 56.389 54.840 -0.738 0.000 0.745 254 L CB -0.770 40.937 42.059 -0.586 0.000 0.892 254 L HN 0.119 nan 8.230 nan 0.000 0.431 255 N N -0.531 118.102 118.700 -0.112 0.000 2.166 255 N HA -0.154 4.624 4.740 0.064 0.000 0.186 255 N C 1.908 177.410 175.510 -0.013 0.000 1.019 255 N CA 1.653 54.673 53.050 -0.051 0.000 0.856 255 N CB -0.387 38.079 38.487 -0.035 0.000 0.993 255 N HN 0.293 nan 8.380 nan 0.000 0.426 256 V N 1.238 121.163 119.914 0.017 0.000 2.255 256 V HA -0.273 3.885 4.120 0.064 0.000 0.247 256 V C 2.159 178.313 176.094 0.100 0.000 1.051 256 V CA 1.656 63.987 62.300 0.053 0.000 1.018 256 V CB -0.766 31.105 31.823 0.080 0.000 0.641 256 V HN 0.264 nan 8.190 nan 0.000 0.445 257 Y N 0.585 120.885 120.300 -0.001 0.000 2.097 257 Y HA -0.240 4.349 4.550 0.065 0.000 0.282 257 Y C 2.234 178.215 175.900 0.135 0.000 1.152 257 Y CA 1.692 59.850 58.100 0.096 0.000 1.136 257 Y CB -0.539 37.936 38.460 0.025 0.000 0.975 257 Y HN 0.151 nan 8.280 nan 0.000 0.498 258 L N 0.076 121.238 121.223 -0.103 0.000 2.079 258 L HA -0.273 4.105 4.340 0.064 0.000 0.210 258 L C 2.098 178.907 176.870 -0.102 0.000 1.081 258 L CA 1.527 56.262 54.840 -0.174 0.000 0.752 258 L CB -0.693 41.303 42.059 -0.106 0.000 0.896 258 L HN 0.271 nan 8.230 nan 0.000 0.433 259 N N 0.240 118.902 118.700 -0.063 0.000 2.216 259 N HA -0.166 4.613 4.740 0.064 0.000 0.183 259 N C 1.735 177.190 175.510 -0.090 0.000 1.017 259 N CA 1.011 54.025 53.050 -0.059 0.000 0.861 259 N CB -0.158 38.305 38.487 -0.040 0.000 0.986 259 N HN 0.304 nan 8.380 nan 0.000 0.428 260 K N 0.041 120.367 120.400 -0.123 0.000 2.063 260 K HA -0.130 4.228 4.320 0.064 0.000 0.208 260 K C 0.732 177.085 176.600 -0.411 0.000 1.048 260 K CA 1.332 57.453 56.287 -0.276 0.000 0.928 260 K CB -0.128 32.157 32.500 -0.358 0.000 0.713 260 K HN 0.188 nan 8.250 nan 0.000 0.442 261 Y N 0.666 120.893 120.300 -0.121 0.000 2.493 261 Y HA 0.282 4.869 4.550 0.062 0.000 0.275 261 Y C -0.245 175.593 175.900 -0.104 0.000 1.183 261 Y CA -0.165 57.869 58.100 -0.110 0.000 1.258 261 Y CB 0.336 38.693 38.460 -0.171 0.000 1.108 261 Y HN 0.006 nan 8.280 nan 0.000 0.521 262 R N 0.050 120.538 120.500 -0.020 0.000 3.333 262 R HA -0.209 4.170 4.340 0.064 0.000 0.256 262 R C -1.094 175.193 176.300 -0.022 0.000 1.010 262 R CA 0.427 56.513 56.100 -0.024 0.000 0.680 262 R CB -2.632 27.659 30.300 -0.015 0.000 1.102 262 R HN 0.256 nan 8.270 nan 0.000 0.440 263 I N 0.898 121.440 120.570 -0.047 0.000 2.392 263 I HA 0.159 4.367 4.170 0.064 0.000 0.295 263 I C 0.714 176.798 176.117 -0.055 0.000 0.985 263 I CA -0.159 61.107 61.300 -0.057 0.000 1.221 263 I CB 1.373 39.313 38.000 -0.100 0.000 1.366 263 I HN 0.021 nan 8.210 nan 0.000 0.467 264 E N 6.279 126.455 120.200 -0.040 0.000 2.151 264 E HA 0.458 4.847 4.350 0.064 0.000 0.275 264 E C -0.854 175.722 176.600 -0.039 0.000 0.936 264 E CA -0.722 55.655 56.400 -0.037 0.000 0.777 264 E CB 1.844 31.528 29.700 -0.027 0.000 1.108 264 E HN 0.430 nan 8.360 nan 0.000 0.401 265 L N 1.938 123.133 121.223 -0.047 0.000 2.453 265 L HA 0.082 4.461 4.340 0.064 0.000 0.261 265 L C 0.562 177.404 176.870 -0.047 0.000 1.179 265 L CA -0.420 54.388 54.840 -0.054 0.000 0.813 265 L CB 0.341 42.358 42.059 -0.069 0.000 1.110 265 L HN 0.592 nan 8.230 nan 0.000 0.466 266 D N 1.886 122.254 120.400 -0.054 0.000 2.425 266 D HA 0.042 4.721 4.640 0.064 0.000 0.247 266 D C -1.844 174.424 176.300 -0.053 0.000 1.147 266 D CA -1.197 52.781 54.000 -0.037 0.000 0.879 266 D CB 1.225 42.016 40.800 -0.016 0.000 1.179 266 D HN 0.128 nan 8.370 nan 0.000 0.456 267 P HA -0.232 nan 4.420 nan 0.000 0.216 267 P C 1.264 178.543 177.300 -0.035 0.000 1.153 267 P CA 1.375 64.458 63.100 -0.029 0.000 0.858 267 P CB 0.028 31.719 31.700 -0.014 0.000 0.789 268 Q N -0.723 119.062 119.800 -0.026 0.000 2.030 268 Q HA -0.209 4.170 4.340 0.064 0.000 0.204 268 Q C 2.034 177.985 176.000 -0.083 0.000 0.986 268 Q CA 1.499 57.291 55.803 -0.019 0.000 0.843 268 Q CB -0.783 27.977 28.738 0.037 0.000 0.904 268 Q HN 0.079 nan 8.270 nan 0.000 0.420 269 L N 1.471 122.570 121.223 -0.206 0.000 2.012 269 L HA -0.211 4.167 4.340 0.064 0.000 0.210 269 L C 2.259 179.023 176.870 -0.177 0.000 1.073 269 L CA 2.498 57.114 54.840 -0.373 0.000 0.748 269 L CB -0.861 40.852 42.059 -0.575 0.000 0.891 269 L HN 0.387 nan 8.230 nan 0.000 0.431 270 E N -0.665 119.465 120.200 -0.117 0.000 2.097 270 E HA -0.268 4.121 4.350 0.064 0.000 0.196 270 E C 1.985 178.559 176.600 -0.044 0.000 1.000 270 E CA 1.494 57.853 56.400 -0.068 0.000 0.804 270 E CB -0.201 29.467 29.700 -0.053 0.000 0.740 270 E HN 0.613 nan 8.360 nan 0.000 0.454 271 A N 0.688 123.485 122.820 -0.039 0.000 1.930 271 A HA -0.054 4.304 4.320 0.064 0.000 0.215 271 A C 2.118 179.699 177.584 -0.004 0.000 1.176 271 A CA 0.608 52.633 52.037 -0.020 0.000 0.632 271 A CB -0.305 18.687 19.000 -0.014 0.000 0.819 271 A HN 0.304 nan 8.150 nan 0.000 0.445 272 L N -0.094 121.123 121.223 -0.010 0.000 2.046 272 L HA -0.137 4.242 4.340 0.064 0.000 0.208 272 L C 2.647 179.547 176.870 0.050 0.000 1.077 272 L CA 1.521 56.370 54.840 0.017 0.000 0.747 272 L CB -1.324 40.739 42.059 0.005 0.000 0.896 272 L HN 0.250 nan 8.230 nan 0.000 0.432 273 V N -0.561 119.372 119.914 0.031 0.000 2.295 273 V HA -0.072 4.087 4.120 0.064 0.000 0.246 273 V C 1.900 178.110 176.094 0.193 0.000 1.049 273 V CA 1.361 63.715 62.300 0.091 0.000 1.024 273 V CB -1.042 30.802 31.823 0.036 0.000 0.648 273 V HN 0.693 nan 8.190 nan 0.000 0.447 274 G N 0.275 109.115 108.800 0.066 0.000 2.550 274 G HA2 -0.253 3.746 3.960 0.064 0.000 0.277 274 G HA3 -0.253 3.746 3.960 0.064 0.000 0.277 274 G C -0.043 174.805 174.900 -0.086 0.000 1.190 274 G CA 0.300 45.383 45.100 -0.030 0.000 0.971 274 G HN 0.451 nan 8.290 nan 0.000 0.559 275 R N 0.740 121.037 120.500 -0.337 0.000 2.604 275 R HA 0.617 4.996 4.340 0.064 0.000 0.281 275 R C -1.056 174.883 176.300 -0.601 0.000 1.020 275 R CA -0.604 55.335 56.100 -0.269 0.000 0.899 275 R CB 1.877 32.076 30.300 -0.170 0.000 1.205 275 R HN 0.841 nan 8.270 nan 0.000 0.450 276 H N -0.300 118.776 119.070 0.011 0.000 3.085 276 H HA 0.167 4.762 4.556 0.064 0.000 0.356 276 H C -0.341 174.997 175.328 0.016 0.000 1.178 276 H CA -0.576 55.480 56.048 0.012 0.000 1.214 276 H CB 2.248 32.023 29.762 0.022 0.000 1.881 276 H HN 0.709 nan 8.280 nan 0.000 0.538 277 S N 1.831 117.601 115.700 0.116 0.000 2.617 277 S HA 0.277 4.786 4.470 0.064 0.000 0.269 277 S C 0.469 175.106 174.600 0.061 0.000 1.292 277 S CA -0.895 57.344 58.200 0.065 0.000 1.010 277 S CB 1.734 64.951 63.200 0.027 0.000 0.944 277 S HN 0.688 nan 8.310 nan 0.000 0.536 278 R N 1.099 121.619 120.500 0.032 0.000 2.543 278 R HA 0.219 4.597 4.340 0.064 0.000 0.277 278 R C -0.703 175.560 176.300 -0.062 0.000 1.074 278 R CA -0.229 55.865 56.100 -0.010 0.000 1.076 278 R CB 0.346 30.637 30.300 -0.014 0.000 0.993 278 R HN 0.539 nan 8.270 nan 0.000 0.459 279 K N 5.619 125.951 120.400 -0.114 0.000 2.265 279 K HA 0.343 4.702 4.320 0.064 0.000 0.267 279 K C -2.450 174.004 176.600 -0.243 0.000 0.994 279 K CA -2.408 53.785 56.287 -0.156 0.000 0.860 279 K CB 1.521 33.929 32.500 -0.153 0.000 1.099 279 K HN 0.536 nan 8.250 nan 0.000 0.448 280 P HA 0.029 nan 4.420 nan 0.000 0.266 280 P C 0.315 177.568 177.300 -0.078 0.000 1.195 280 P CA -0.147 62.858 63.100 -0.158 0.000 0.768 280 P CB 0.367 32.039 31.700 -0.046 0.000 0.838 281 W N 1.495 122.922 121.300 0.212 0.000 2.331 281 W HA -0.148 4.554 4.660 0.070 0.000 0.291 281 W C 1.993 178.745 176.519 0.389 0.000 1.214 281 W CA 0.264 57.828 57.345 0.365 0.000 1.228 281 W CB -0.783 28.863 29.460 0.309 0.000 1.135 281 W HN 0.346 nan 8.180 nan 0.000 0.537 282 L N 0.366 121.836 121.223 0.411 0.000 2.191 282 L HA -0.209 4.170 4.340 0.064 0.000 0.212 282 L C 2.344 179.312 176.870 0.163 0.000 1.103 282 L CA 1.250 56.266 54.840 0.294 0.000 0.769 282 L CB -0.625 41.538 42.059 0.173 0.000 0.908 282 L HN 0.002 nan 8.230 nan 0.000 0.438 283 K N -0.282 120.102 120.400 -0.027 0.000 2.152 283 K HA -0.172 4.187 4.320 0.064 0.000 0.206 283 K C 1.675 178.095 176.600 -0.300 0.000 1.048 283 K CA 1.353 57.500 56.287 -0.233 0.000 0.933 283 K CB -0.126 32.121 32.500 -0.421 0.000 0.721 283 K HN 0.171 nan 8.250 nan 0.000 0.447 284 F N 0.635 120.561 119.950 -0.040 0.000 2.771 284 F HA 0.025 4.590 4.527 0.065 0.000 0.299 284 F C 1.214 177.103 175.800 0.149 0.000 1.177 284 F CA 0.188 58.093 58.000 -0.159 0.000 1.450 284 F CB -0.341 38.160 39.000 -0.833 0.000 1.114 284 F HN 0.025 nan 8.300 nan 0.000 0.587 285 M N 2.151 121.966 119.600 0.358 0.000 2.239 285 M HA 0.092 4.610 4.480 0.064 0.000 0.348 285 M C -0.319 176.078 176.300 0.162 0.000 1.239 285 M CA 0.303 55.783 55.300 0.299 0.000 1.114 285 M CB 0.311 33.033 32.600 0.203 0.000 1.641 285 M HN 0.322 nan 8.290 nan 0.000 0.453 286 N N 2.919 121.702 118.700 0.139 0.000 3.020 286 N HA 0.450 5.229 4.740 0.064 0.000 0.248 286 N C -0.316 175.232 175.510 0.064 0.000 1.480 286 N CA -0.248 52.853 53.050 0.085 0.000 0.874 286 N CB 0.579 39.116 38.487 0.083 0.000 1.433 286 N HN 0.474 nan 8.380 nan 0.000 0.530 287 A N -0.424 122.428 122.820 0.053 0.000 1.978 287 A HA -0.181 4.177 4.320 0.064 0.000 0.220 287 A C 1.523 179.145 177.584 0.064 0.000 1.170 287 A CA 2.232 54.300 52.037 0.053 0.000 0.636 287 A CB -1.108 17.919 19.000 0.045 0.000 0.810 287 A HN 0.818 nan 8.150 nan 0.000 0.448 288 D N 0.110 120.545 120.400 0.059 0.000 2.149 288 D HA -0.136 4.542 4.640 0.064 0.000 0.201 288 D C 1.591 177.910 176.300 0.032 0.000 0.972 288 D CA 1.519 55.559 54.000 0.066 0.000 0.835 288 D CB -0.163 40.671 40.800 0.057 0.000 0.966 288 D HN 0.618 nan 8.370 nan 0.000 0.476 289 N N -0.330 118.358 118.700 -0.020 0.000 2.356 289 N HA -0.065 4.714 4.740 0.064 0.000 0.178 289 N C 1.529 176.886 175.510 -0.255 0.000 1.075 289 N CA 0.286 53.240 53.050 -0.159 0.000 0.889 289 N CB -0.654 37.797 38.487 -0.059 0.000 0.999 289 N HN 0.181 nan 8.380 nan 0.000 0.464 290 Q N 0.516 120.260 119.800 -0.093 0.000 2.182 290 Q HA -0.319 4.059 4.340 0.064 0.000 0.213 290 Q C 1.423 177.384 176.000 -0.065 0.000 1.000 290 Q CA 2.414 58.189 55.803 -0.047 0.000 0.889 290 Q CB -0.385 28.372 28.738 0.032 0.000 0.932 290 Q HN 0.911 nan 8.270 nan 0.000 0.415 291 H N -1.809 117.257 119.070 -0.007 0.000 2.521 291 H HA 0.019 4.614 4.556 0.064 0.000 0.286 291 H C 1.345 176.661 175.328 -0.019 0.000 1.034 291 H CA 0.958 57.001 56.048 -0.008 0.000 1.278 291 H CB -0.154 29.608 29.762 0.000 0.000 1.386 291 H HN 0.255 nan 8.280 nan 0.000 0.567 292 L N 0.761 121.733 121.223 -0.419 0.000 2.607 292 L HA 0.191 4.569 4.340 0.064 0.000 0.228 292 L C 0.057 176.793 176.870 -0.223 0.000 1.123 292 L CA -0.125 54.551 54.840 -0.274 0.000 0.890 292 L CB 0.794 42.603 42.059 -0.416 0.000 1.103 292 L HN 0.200 nan 8.230 nan 0.000 0.468 293 V N -0.516 119.280 119.914 -0.196 0.000 2.852 293 V HA 0.113 4.272 4.120 0.064 0.000 0.359 293 V C 0.809 176.842 176.094 -0.102 0.000 1.244 293 V CA -0.546 61.620 62.300 -0.224 0.000 1.371 293 V CB -0.283 31.379 31.823 -0.269 0.000 1.491 293 V HN 0.325 nan 8.190 nan 0.000 0.603 294 S N 1.289 116.975 115.700 -0.022 0.000 2.554 294 S HA 0.051 4.560 4.470 0.064 0.000 0.290 294 S C -1.425 173.185 174.600 0.018 0.000 1.309 294 S CA -0.414 57.803 58.200 0.028 0.000 1.047 294 S CB 0.178 63.432 63.200 0.091 0.000 0.828 294 S HN 0.333 nan 8.310 nan 0.000 0.509 295 P HA -0.120 nan 4.420 nan 0.000 0.218 295 P C 1.328 178.666 177.300 0.064 0.000 1.146 295 P CA 1.009 64.137 63.100 0.047 0.000 0.813 295 P CB 0.078 31.811 31.700 0.055 0.000 0.778 296 E N -0.642 119.618 120.200 0.100 0.000 2.152 296 E HA -0.093 4.295 4.350 0.064 0.000 0.192 296 E C 2.048 178.682 176.600 0.057 0.000 0.983 296 E CA 1.159 57.666 56.400 0.178 0.000 0.818 296 E CB -0.667 29.184 29.700 0.250 0.000 0.758 296 E HN 0.173 nan 8.360 nan 0.000 0.467 297 A N 1.755 124.558 122.820 -0.030 0.000 1.883 297 A HA -0.174 4.185 4.320 0.064 0.000 0.217 297 A C 2.182 179.617 177.584 -0.249 0.000 1.186 297 A CA 1.162 53.014 52.037 -0.308 0.000 0.624 297 A CB -0.457 18.418 19.000 -0.207 0.000 0.822 297 A HN 0.119 nan 8.150 nan 0.000 0.444 298 I N 0.277 120.733 120.570 -0.189 0.000 2.226 298 I HA -0.203 4.006 4.170 0.064 0.000 0.245 298 I C 2.154 178.167 176.117 -0.174 0.000 1.100 298 I CA 2.123 63.301 61.300 -0.204 0.000 1.374 298 I CB -1.506 36.483 38.000 -0.018 0.000 1.057 298 I HN 0.453 nan 8.210 nan 0.000 0.413 299 D N 0.591 120.963 120.400 -0.046 0.000 2.097 299 D HA -0.270 4.409 4.640 0.064 0.000 0.195 299 D C 2.192 178.430 176.300 -0.103 0.000 0.989 299 D CA 1.109 55.123 54.000 0.024 0.000 0.827 299 D CB -0.138 40.772 40.800 0.182 0.000 0.966 299 D HN 0.181 nan 8.370 nan 0.000 0.456 300 F N 0.658 120.309 119.950 -0.500 0.000 2.102 300 F HA -0.091 4.467 4.527 0.052 0.000 0.298 300 F C 1.931 177.417 175.800 -0.524 0.000 1.105 300 F CA 1.058 58.578 58.000 -0.800 0.000 1.239 300 F CB -0.838 37.475 39.000 -1.144 0.000 0.991 300 F HN 0.104 nan 8.300 nan 0.000 0.474 301 L N 0.867 121.745 121.223 -0.576 0.000 2.042 301 L HA -0.207 4.171 4.340 0.064 0.000 0.210 301 L C 1.971 178.421 176.870 -0.701 0.000 1.076 301 L CA 2.514 56.933 54.840 -0.702 0.000 0.749 301 L CB -1.268 40.350 42.059 -0.735 0.000 0.893 301 L HN 0.280 nan 8.230 nan 0.000 0.432 302 D N -0.867 119.212 120.400 -0.535 0.000 2.218 302 D HA -0.207 4.472 4.640 0.064 0.000 0.204 302 D C 1.944 178.195 176.300 -0.082 0.000 0.976 302 D CA 1.225 55.125 54.000 -0.167 0.000 0.853 302 D CB 0.048 40.916 40.800 0.114 0.000 0.939 302 D HN 0.348 nan 8.370 nan 0.000 0.481 303 K N -0.848 119.441 120.400 -0.185 0.000 2.426 303 K HA 0.140 4.499 4.320 0.064 0.000 0.193 303 K C 1.556 178.054 176.600 -0.169 0.000 1.028 303 K CA 0.149 56.368 56.287 -0.113 0.000 1.047 303 K CB 0.446 32.906 32.500 -0.067 0.000 0.821 303 K HN 0.238 nan 8.250 nan 0.000 0.513 304 L N -0.034 120.994 121.223 -0.325 0.000 2.269 304 L HA 0.104 4.482 4.340 0.064 0.000 0.200 304 L C 0.719 177.475 176.870 -0.191 0.000 1.069 304 L CA 0.234 54.889 54.840 -0.309 0.000 0.804 304 L CB 0.091 41.822 42.059 -0.545 0.000 0.987 304 L HN 0.040 nan 8.230 nan 0.000 0.468 305 L N 2.629 123.690 121.223 -0.271 0.000 2.399 305 L HA 0.189 4.568 4.340 0.064 0.000 0.257 305 L C -0.285 176.661 176.870 0.127 0.000 1.236 305 L CA -0.024 54.667 54.840 -0.248 0.000 1.144 305 L CB -0.436 41.395 42.059 -0.380 0.000 1.379 305 L HN 0.159 nan 8.230 nan 0.000 0.414 306 R N 0.795 121.439 120.500 0.240 0.000 2.494 306 R HA 0.209 4.587 4.340 0.064 0.000 0.305 306 R C 0.241 176.619 176.300 0.131 0.000 0.959 306 R CA -0.752 55.447 56.100 0.165 0.000 0.864 306 R CB 1.470 31.840 30.300 0.117 0.000 1.159 306 R HN 0.209 nan 8.270 nan 0.000 0.446 307 Y N 0.359 120.634 120.300 -0.041 0.000 2.114 307 Y HA -0.225 4.364 4.550 0.065 0.000 0.282 307 Y C 1.203 176.599 175.900 -0.840 0.000 1.165 307 Y CA 1.514 59.305 58.100 -0.515 0.000 1.148 307 Y CB -0.028 38.091 38.460 -0.568 0.000 0.972 307 Y HN 0.453 nan 8.280 nan 0.000 0.504 308 D N 0.368 120.608 120.400 -0.267 0.000 2.342 308 D HA -0.059 4.619 4.640 0.064 0.000 0.260 308 D C 1.301 177.601 176.300 0.001 0.000 1.278 308 D CA 0.079 54.052 54.000 -0.045 0.000 0.910 308 D CB 0.124 41.045 40.800 0.202 0.000 1.079 308 D HN 0.473 nan 8.370 nan 0.000 0.496 309 H N 2.899 121.979 119.070 0.016 0.000 2.422 309 H HA -0.140 4.454 4.556 0.064 0.000 0.298 309 H C 0.906 176.287 175.328 0.089 0.000 1.098 309 H CA 0.952 57.022 56.048 0.038 0.000 1.315 309 H CB -0.021 29.745 29.762 0.006 0.000 1.382 309 H HN 0.524 nan 8.280 nan 0.000 0.523 310 Q N 0.562 120.180 119.800 -0.304 0.000 2.297 310 Q HA -0.053 4.325 4.340 0.064 0.000 0.204 310 Q C 1.651 177.653 176.000 0.004 0.000 0.962 310 Q CA 0.869 56.609 55.803 -0.104 0.000 0.879 310 Q CB 0.185 28.877 28.738 -0.075 0.000 0.947 310 Q HN 0.680 nan 8.270 nan 0.000 0.462 311 E N 0.252 120.469 120.200 0.028 0.000 2.385 311 E HA 0.013 4.402 4.350 0.064 0.000 0.194 311 E C -0.002 176.632 176.600 0.056 0.000 1.013 311 E CA -0.145 56.287 56.400 0.054 0.000 0.866 311 E CB 0.391 30.137 29.700 0.075 0.000 0.832 311 E HN 0.198 nan 8.360 nan 0.000 0.500 312 R N 1.075 121.612 120.500 0.062 0.000 2.643 312 R HA 0.149 4.527 4.340 0.064 0.000 0.270 312 R C 0.170 176.497 176.300 0.045 0.000 1.061 312 R CA -0.229 55.905 56.100 0.056 0.000 1.107 312 R CB 0.561 30.913 30.300 0.086 0.000 0.999 312 R HN 0.047 nan 8.270 nan 0.000 0.460 313 L N 2.020 123.259 121.223 0.027 0.000 2.514 313 L HA -0.022 4.356 4.340 0.064 0.000 0.280 313 L C 1.196 178.102 176.870 0.060 0.000 1.223 313 L CA 0.234 55.105 54.840 0.052 0.000 0.864 313 L CB 0.130 42.229 42.059 0.066 0.000 1.118 313 L HN 0.784 nan 8.230 nan 0.000 0.494 314 T N -0.433 114.157 114.554 0.060 0.000 2.788 314 T HA 0.317 4.706 4.350 0.064 0.000 0.287 314 T C 1.154 175.910 174.700 0.093 0.000 1.007 314 T CA -0.253 61.887 62.100 0.066 0.000 1.005 314 T CB 1.398 70.276 68.868 0.017 0.000 1.012 314 T HN 0.644 nan 8.240 nan 0.000 0.530 315 A N 0.509 123.408 122.820 0.131 0.000 1.933 315 A HA 0.017 4.375 4.320 0.064 0.000 0.218 315 A C 2.168 179.773 177.584 0.035 0.000 1.175 315 A CA 1.374 53.465 52.037 0.089 0.000 0.628 315 A CB -1.037 18.027 19.000 0.105 0.000 0.814 315 A HN 0.786 nan 8.150 nan 0.000 0.444 316 L N 0.017 121.273 121.223 0.056 0.000 1.994 316 L HA -0.184 4.195 4.340 0.064 0.000 0.208 316 L C 2.383 179.277 176.870 0.040 0.000 1.071 316 L CA 2.423 57.281 54.840 0.030 0.000 0.745 316 L CB -0.583 41.496 42.059 0.033 0.000 0.892 316 L HN 0.520 nan 8.230 nan 0.000 0.431 317 E N -0.723 119.512 120.200 0.059 0.000 2.085 317 E HA -0.281 4.108 4.350 0.064 0.000 0.194 317 E C 2.164 178.864 176.600 0.165 0.000 0.994 317 E CA 1.178 57.638 56.400 0.098 0.000 0.801 317 E CB -0.372 29.386 29.700 0.097 0.000 0.743 317 E HN 0.639 nan 8.360 nan 0.000 0.453 318 A N 1.240 124.170 122.820 0.184 0.000 1.892 318 A HA -0.247 4.112 4.320 0.064 0.000 0.218 318 A C 2.171 179.859 177.584 0.174 0.000 1.188 318 A CA 1.806 54.029 52.037 0.310 0.000 0.631 318 A CB -0.581 18.618 19.000 0.332 0.000 0.822 318 A HN 0.177 nan 8.150 nan 0.000 0.447 319 M N -0.274 119.315 119.600 -0.018 0.000 2.279 319 M HA -0.110 4.408 4.480 0.064 0.000 0.264 319 M C 2.050 178.452 176.300 0.169 0.000 1.062 319 M CA 1.754 56.987 55.300 -0.111 0.000 1.099 319 M CB -0.397 32.063 32.600 -0.233 0.000 1.394 319 M HN 0.702 nan 8.290 nan 0.000 0.426 320 T N -3.504 111.151 114.554 0.169 0.000 3.107 320 T HA -0.009 4.379 4.350 0.064 0.000 0.249 320 T C 0.679 175.498 174.700 0.197 0.000 1.096 320 T CA -0.228 61.972 62.100 0.166 0.000 1.012 320 T CB -0.398 68.531 68.868 0.101 0.000 0.977 320 T HN 0.333 nan 8.240 nan 0.000 0.527 321 H N 2.684 121.864 119.070 0.183 0.000 2.972 321 H HA 0.087 4.669 4.556 0.043 0.000 0.343 321 H C -1.752 173.619 175.328 0.072 0.000 1.054 321 H CA -1.100 55.022 56.048 0.124 0.000 1.412 321 H CB 1.457 31.274 29.762 0.093 0.000 1.385 321 H HN 0.026 nan 8.280 nan 0.000 0.600 322 P HA -0.190 nan 4.420 nan 0.000 0.220 322 P C 1.142 178.416 177.300 -0.043 0.000 1.144 322 P CA 1.048 64.054 63.100 -0.157 0.000 0.800 322 P CB -0.268 31.291 31.700 -0.234 0.000 0.772 323 Y N -0.169 120.097 120.300 -0.057 0.000 2.181 323 Y HA -0.215 4.366 4.550 0.052 0.000 0.284 323 Y C 1.441 177.031 175.900 -0.516 0.000 1.179 323 Y CA 1.617 59.515 58.100 -0.337 0.000 1.179 323 Y CB -0.935 37.119 38.460 -0.677 0.000 0.973 323 Y HN -0.109 nan 8.280 nan 0.000 0.519 324 F N 0.600 120.447 119.950 -0.171 0.000 2.732 324 F HA 0.064 4.618 4.527 0.046 0.000 0.303 324 F C 2.175 177.800 175.800 -0.290 0.000 1.110 324 F CA 0.322 58.129 58.000 -0.323 0.000 1.355 324 F CB -0.668 38.171 39.000 -0.268 0.000 1.081 324 F HN 0.216 nan 8.300 nan 0.000 0.565 325 Q N 0.515 120.277 119.800 -0.064 0.000 2.112 325 Q HA -0.310 4.069 4.340 0.064 0.000 0.206 325 Q C 2.028 177.987 176.000 -0.068 0.000 0.987 325 Q CA 2.021 57.788 55.803 -0.060 0.000 0.858 325 Q CB -0.653 28.052 28.738 -0.054 0.000 0.905 325 Q HN 0.546 nan 8.270 nan 0.000 0.420 326 Q N 0.508 120.276 119.800 -0.054 0.000 2.119 326 Q HA -0.123 4.256 4.340 0.064 0.000 0.201 326 Q C 2.193 178.222 176.000 0.048 0.000 0.972 326 Q CA 1.710 57.519 55.803 0.009 0.000 0.847 326 Q CB 0.122 28.900 28.738 0.067 0.000 0.903 326 Q HN 0.422 nan 8.270 nan 0.000 0.433 327 V N 0.986 120.887 119.914 -0.022 0.000 2.343 327 V HA -0.274 3.884 4.120 0.064 0.000 0.247 327 V C 2.322 178.272 176.094 -0.241 0.000 1.051 327 V CA 2.007 64.233 62.300 -0.124 0.000 1.036 327 V CB -0.628 30.948 31.823 -0.413 0.000 0.654 327 V HN 0.335 nan 8.190 nan 0.000 0.451 328 R N 0.346 120.657 120.500 -0.315 0.000 2.066 328 R HA -0.076 4.303 4.340 0.064 0.000 0.232 328 R C 2.533 178.784 176.300 -0.081 0.000 1.131 328 R CA 1.436 57.408 56.100 -0.215 0.000 0.955 328 R CB -0.704 29.512 30.300 -0.140 0.000 0.851 328 R HN 0.520 nan 8.270 nan 0.000 0.432 329 A N 1.544 124.328 122.820 -0.061 0.000 1.908 329 A HA -0.183 4.176 4.320 0.064 0.000 0.218 329 A C 2.407 179.977 177.584 -0.024 0.000 1.181 329 A CA 1.926 53.942 52.037 -0.035 0.000 0.627 329 A CB -0.686 18.293 19.000 -0.036 0.000 0.818 329 A HN 0.420 nan 8.150 nan 0.000 0.445 330 A N -0.669 122.143 122.820 -0.014 0.000 1.902 330 A HA -0.171 4.188 4.320 0.064 0.000 0.217 330 A C 2.042 179.634 177.584 0.013 0.000 1.181 330 A CA 1.810 53.848 52.037 0.001 0.000 0.623 330 A CB -0.534 18.491 19.000 0.043 0.000 0.818 330 A HN 0.673 nan 8.150 nan 0.000 0.443 331 E N 0.118 120.328 120.200 0.018 0.000 2.051 331 E HA -0.203 4.186 4.350 0.064 0.000 0.192 331 E C 1.640 178.254 176.600 0.024 0.000 0.991 331 E CA 1.323 57.746 56.400 0.038 0.000 0.799 331 E CB -0.262 29.471 29.700 0.055 0.000 0.748 331 E HN 0.768 nan 8.360 nan 0.000 0.449 332 N N 0.104 118.810 118.700 0.011 0.000 2.513 332 N HA -0.083 4.695 4.740 0.064 0.000 0.187 332 N C -0.077 175.435 175.510 0.004 0.000 1.056 332 N CA 0.176 53.232 53.050 0.009 0.000 0.907 332 N CB 0.054 38.543 38.487 0.003 0.000 0.954 332 N HN -0.021 nan 8.380 nan 0.000 0.445 333 S N 0.000 115.700 115.700 0.000 0.000 2.498 333 S HA 0.000 4.509 4.470 0.064 0.000 0.327 333 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 333 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 333 S HN 0.000 nan 8.310 nan 0.000 0.517