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 2oxx_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 0.000 174.731 174.600 0.219 0.000 1.055 7 S CA 0.000 58.355 58.200 0.258 0.000 1.107 7 S CB 0.000 63.419 63.200 0.364 0.000 0.593 8 K N 2.507 123.026 120.400 0.199 0.000 2.258 8 K HA 0.922 5.275 4.320 0.054 0.000 0.236 8 K C -0.098 176.588 176.600 0.143 0.000 1.008 8 K CA -1.000 55.419 56.287 0.220 0.000 0.869 8 K CB 1.479 34.089 32.500 0.183 0.000 1.171 8 K HN 0.617 nan 8.250 nan 0.000 0.447 9 A N 1.262 124.128 122.820 0.077 0.000 2.440 9 A HA 0.178 4.530 4.320 0.054 0.000 0.251 9 A C 0.479 178.075 177.584 0.020 0.000 1.089 9 A CA -0.525 51.451 52.037 -0.101 0.000 0.779 9 A CB 0.131 18.873 19.000 -0.430 0.000 1.022 9 A HN 0.849 nan 8.150 nan 0.000 0.492 10 R N 0.424 120.931 120.500 0.011 0.000 2.280 10 R HA 0.068 4.440 4.340 0.054 0.000 0.207 10 R C 0.205 176.493 176.300 -0.020 0.000 1.043 10 R CA 1.170 57.276 56.100 0.010 0.000 1.006 10 R CB -0.297 30.007 30.300 0.006 0.000 0.885 10 R HN 0.724 nan 8.270 nan 0.000 0.467 11 V N -5.127 114.775 119.914 -0.021 0.000 3.049 11 V HA 0.311 4.463 4.120 0.054 0.000 0.309 11 V C -0.790 175.341 176.094 0.062 0.000 1.148 11 V CA -1.309 60.900 62.300 -0.150 0.000 0.990 11 V CB 1.493 33.053 31.823 -0.438 0.000 1.039 11 V HN 0.361 nan 8.190 nan 0.000 0.430 12 Y N 0.523 120.911 120.300 0.146 0.000 4.409 12 Y HA -0.274 4.307 4.550 0.051 0.000 0.228 12 Y C 1.711 177.801 175.900 0.317 0.000 1.108 12 Y CA 0.899 59.110 58.100 0.185 0.000 1.955 12 Y CB -2.116 36.399 38.460 0.092 0.000 1.615 12 Y HN 1.113 nan 8.280 nan 0.000 0.665 13 A N 0.366 123.404 122.820 0.364 0.000 1.969 13 A HA -0.153 4.199 4.320 0.054 0.000 0.218 13 A C 1.809 179.567 177.584 0.291 0.000 1.169 13 A CA 1.734 54.007 52.037 0.392 0.000 0.635 13 A CB -0.354 18.812 19.000 0.277 0.000 0.810 13 A HN 0.515 nan 8.150 nan 0.000 0.445 14 D N -0.692 119.834 120.400 0.211 0.000 2.370 14 D HA 0.156 4.828 4.640 0.054 0.000 0.230 14 D C 1.073 177.455 176.300 0.137 0.000 1.143 14 D CA 0.221 54.306 54.000 0.141 0.000 0.834 14 D CB -0.425 40.436 40.800 0.102 0.000 0.944 14 D HN 0.150 nan 8.370 nan 0.000 0.504 15 V N 0.976 121.002 119.914 0.186 0.000 2.229 15 V HA -0.221 3.931 4.120 0.054 0.000 0.243 15 V C 1.927 178.080 176.094 0.100 0.000 1.042 15 V CA 1.607 63.984 62.300 0.129 0.000 1.000 15 V CB -0.533 31.372 31.823 0.138 0.000 0.637 15 V HN 0.312 nan 8.190 nan 0.000 0.446 16 N N -0.004 118.772 118.700 0.128 0.000 2.573 16 N HA -0.061 4.711 4.740 0.054 0.000 0.187 16 N C 1.466 176.993 175.510 0.028 0.000 1.107 16 N CA 0.725 53.847 53.050 0.119 0.000 0.918 16 N CB 0.168 38.603 38.487 -0.087 0.000 0.966 16 N HN 0.368 nan 8.380 nan 0.000 0.448 17 V N 0.641 120.582 119.914 0.046 0.000 2.500 17 V HA 0.006 4.159 4.120 0.054 0.000 0.243 17 V C 2.091 178.247 176.094 0.104 0.000 1.039 17 V CA 0.849 63.177 62.300 0.047 0.000 1.053 17 V CB -0.083 31.759 31.823 0.031 0.000 0.695 17 V HN 0.211 nan 8.190 nan 0.000 0.463 18 L N -0.592 120.687 121.223 0.094 0.000 2.558 18 L HA 0.121 4.493 4.340 0.054 0.000 0.225 18 L C 1.087 178.010 176.870 0.088 0.000 1.128 18 L CA 0.402 55.290 54.840 0.080 0.000 0.868 18 L CB -0.137 41.954 42.059 0.054 0.000 1.006 18 L HN 0.214 nan 8.230 nan 0.000 0.454 19 R N 0.405 120.984 120.500 0.132 0.000 2.486 19 R HA 0.335 4.707 4.340 0.054 0.000 0.286 19 R C -2.188 174.256 176.300 0.240 0.000 0.999 19 R CA -1.946 54.230 56.100 0.127 0.000 0.993 19 R CB 0.522 30.832 30.300 0.015 0.000 1.084 19 R HN -0.186 nan 8.270 nan 0.000 0.487 20 P HA -0.096 nan 4.420 nan 0.000 0.266 20 P C 0.163 177.433 177.300 -0.050 0.000 1.186 20 P CA 0.220 63.359 63.100 0.066 0.000 0.767 20 P CB 0.587 32.301 31.700 0.024 0.000 0.820 21 K N 1.685 121.957 120.400 -0.213 0.000 2.152 21 K HA -0.228 4.124 4.320 0.054 0.000 0.206 21 K C 1.444 177.592 176.600 -0.754 0.000 1.048 21 K CA 1.534 57.373 56.287 -0.747 0.000 0.933 21 K CB -0.052 32.127 32.500 -0.536 0.000 0.721 21 K HN 0.352 nan 8.250 nan 0.000 0.447 22 E N -0.326 119.662 120.200 -0.354 0.000 2.108 22 E HA -0.268 4.114 4.350 0.054 0.000 0.203 22 E C 1.608 178.071 176.600 -0.227 0.000 1.022 22 E CA 1.990 58.248 56.400 -0.237 0.000 0.823 22 E CB -0.376 29.268 29.700 -0.093 0.000 0.744 22 E HN 0.401 nan 8.360 nan 0.000 0.456 23 Y N 0.312 120.457 120.300 -0.259 0.000 2.089 23 Y HA -0.229 4.353 4.550 0.053 0.000 0.282 23 Y C 2.023 177.853 175.900 -0.116 0.000 1.139 23 Y CA 2.210 60.268 58.100 -0.070 0.000 1.123 23 Y CB -0.301 38.218 38.460 0.098 0.000 0.980 23 Y HN 0.297 nan 8.280 nan 0.000 0.493 24 W N -0.723 120.461 121.300 -0.194 0.000 2.996 24 W HA 0.193 4.885 4.660 0.054 0.000 0.270 24 W C -0.050 175.984 176.519 -0.810 0.000 1.280 24 W CA 0.313 57.113 57.345 -0.909 0.000 1.549 24 W CB -0.727 28.530 29.460 -0.338 0.000 1.079 24 W HN 0.086 nan 8.180 nan 0.000 0.629 25 D N 2.322 122.204 120.400 -0.863 0.000 2.455 25 D HA -0.031 4.641 4.640 0.054 0.000 0.234 25 D C 1.091 177.157 176.300 -0.391 0.000 1.224 25 D CA -0.360 53.236 54.000 -0.672 0.000 0.999 25 D CB -0.434 39.840 40.800 -0.876 0.000 1.072 25 D HN 0.285 nan 8.370 nan 0.000 0.514 26 Y N 0.911 121.084 120.300 -0.212 0.000 2.439 26 Y HA 0.124 4.707 4.550 0.054 0.000 0.292 26 Y C 1.677 177.550 175.900 -0.046 0.000 1.130 26 Y CA 0.373 58.430 58.100 -0.071 0.000 1.254 26 Y CB -0.388 38.136 38.460 0.105 0.000 1.000 26 Y HN 0.222 nan 8.280 nan 0.000 0.554 27 E N 0.900 120.872 120.200 -0.380 0.000 2.268 27 E HA -0.044 4.338 4.350 0.054 0.000 0.195 27 E C 1.933 178.458 176.600 -0.126 0.000 0.995 27 E CA 0.712 56.986 56.400 -0.210 0.000 0.836 27 E CB -0.103 29.423 29.700 -0.290 0.000 0.763 27 E HN 0.621 nan 8.360 nan 0.000 0.491 28 A N 0.498 123.222 122.820 -0.161 0.000 2.278 28 A HA 0.088 4.440 4.320 0.054 0.000 0.212 28 A C 0.605 178.135 177.584 -0.090 0.000 1.213 28 A CA -0.259 51.701 52.037 -0.128 0.000 0.840 28 A CB -0.034 18.861 19.000 -0.175 0.000 0.866 28 A HN 0.150 nan 8.150 nan 0.000 0.489 29 L N 1.881 123.068 121.223 -0.061 0.000 2.410 29 L HA 0.361 4.734 4.340 0.054 0.000 0.273 29 L C 0.420 177.266 176.870 -0.039 0.000 1.152 29 L CA 0.787 55.598 54.840 -0.047 0.000 0.855 29 L CB 0.719 42.766 42.059 -0.020 0.000 1.129 29 L HN 0.245 nan 8.230 nan 0.000 0.463 30 T N 2.754 117.277 114.554 -0.052 0.000 2.821 30 T HA 0.514 4.896 4.350 0.054 0.000 0.307 30 T C -0.226 174.416 174.700 -0.097 0.000 1.034 30 T CA -0.819 61.258 62.100 -0.039 0.000 0.953 30 T CB 0.559 69.416 68.868 -0.017 0.000 0.968 30 T HN 0.364 nan 8.240 nan 0.000 0.462 31 V N 4.622 124.437 119.914 -0.166 0.000 2.529 31 V HA 0.137 4.289 4.120 0.054 0.000 0.292 31 V C 0.426 176.258 176.094 -0.437 0.000 1.028 31 V CA -0.338 61.699 62.300 -0.438 0.000 1.074 31 V CB 0.213 31.511 31.823 -0.876 0.000 0.958 31 V HN 0.813 nan 8.190 nan 0.000 0.481 32 Q N 4.376 123.970 119.800 -0.343 0.000 2.490 32 Q HA 0.210 4.583 4.340 0.054 0.000 0.226 32 Q C -0.632 175.266 176.000 -0.170 0.000 1.132 32 Q CA -0.063 55.641 55.803 -0.165 0.000 0.928 32 Q CB 0.400 29.088 28.738 -0.083 0.000 1.299 32 Q HN 0.722 nan 8.270 nan 0.000 0.528 33 W N 1.371 122.677 121.300 0.010 0.000 2.181 33 W HA 0.338 5.031 4.660 0.055 0.000 0.335 33 W C 1.296 177.831 176.519 0.027 0.000 1.310 33 W CA -0.029 57.326 57.345 0.016 0.000 1.226 33 W CB 0.556 30.027 29.460 0.018 0.000 1.155 33 W HN 0.580 nan 8.180 nan 0.000 0.565 34 G N 0.994 109.962 108.800 0.279 0.000 2.574 34 G HA2 0.350 4.342 3.960 0.054 0.000 0.248 34 G HA3 0.350 4.342 3.960 0.054 0.000 0.248 34 G C -1.182 173.844 174.900 0.211 0.000 1.422 34 G CA -0.580 44.645 45.100 0.208 0.000 1.051 34 G HN 0.347 nan 8.290 nan 0.000 0.560 35 E N -1.137 119.175 120.200 0.187 0.000 2.133 35 E HA 0.304 4.687 4.350 0.054 0.000 0.274 35 E C 0.932 177.626 176.600 0.157 0.000 0.930 35 E CA -0.438 56.034 56.400 0.120 0.000 0.770 35 E CB 1.830 31.553 29.700 0.037 0.000 1.104 35 E HN 0.448 nan 8.360 nan 0.000 0.403 36 Q N 2.969 122.851 119.800 0.137 0.000 2.291 36 Q HA -0.122 4.251 4.340 0.054 0.000 0.205 36 Q C 0.378 176.436 176.000 0.097 0.000 0.970 36 Q CA 1.695 57.592 55.803 0.157 0.000 0.876 36 Q CB 0.269 29.067 28.738 0.100 0.000 0.935 36 Q HN 0.518 nan 8.270 nan 0.000 0.455 37 D N 0.333 120.742 120.400 0.016 0.000 2.312 37 D HA -0.098 4.575 4.640 0.054 0.000 0.211 37 D C 0.657 176.882 176.300 -0.126 0.000 0.964 37 D CA 0.704 54.682 54.000 -0.035 0.000 0.877 37 D CB -0.033 40.744 40.800 -0.038 0.000 0.924 37 D HN 0.371 nan 8.370 nan 0.000 0.515 38 D N -0.634 119.597 120.400 -0.281 0.000 2.310 38 D HA -0.103 4.569 4.640 0.054 0.000 0.212 38 D C -0.096 175.751 176.300 -0.756 0.000 0.965 38 D CA 0.713 54.330 54.000 -0.640 0.000 0.879 38 D CB 0.033 40.179 40.800 -1.089 0.000 0.921 38 D HN 0.369 nan 8.370 nan 0.000 0.510 39 Y N 0.458 120.769 120.300 0.019 0.000 2.327 39 Y HA 0.361 4.943 4.550 0.054 0.000 0.325 39 Y C 0.088 175.996 175.900 0.013 0.000 0.999 39 Y CA -0.890 57.225 58.100 0.024 0.000 1.195 39 Y CB 1.311 39.794 38.460 0.038 0.000 1.132 39 Y HN -0.331 nan 8.280 nan 0.000 0.455 40 E N 2.286 122.556 120.200 0.116 0.000 2.191 40 E HA 0.428 4.811 4.350 0.054 0.000 0.278 40 E C -0.851 175.784 176.600 0.059 0.000 0.972 40 E CA -1.047 55.387 56.400 0.056 0.000 0.804 40 E CB 2.582 32.294 29.700 0.020 0.000 1.110 40 E HN 0.299 nan 8.360 nan 0.000 0.394 41 V N 3.836 123.753 119.914 0.005 0.000 2.521 41 V HA -0.051 4.101 4.120 0.054 0.000 0.286 41 V C 0.932 177.040 176.094 0.024 0.000 1.034 41 V CA 0.343 62.634 62.300 -0.014 0.000 1.045 41 V CB 1.123 32.813 31.823 -0.221 0.000 0.974 41 V HN 0.622 nan 8.190 nan 0.000 0.480 42 V N 5.054 125.016 119.914 0.080 0.000 2.521 42 V HA 0.277 4.429 4.120 0.054 0.000 0.239 42 V C 0.815 176.975 176.094 0.110 0.000 1.053 42 V CA 0.742 63.086 62.300 0.073 0.000 1.073 42 V CB 0.008 31.864 31.823 0.056 0.000 0.746 42 V HN 0.823 nan 8.190 nan 0.000 0.476 43 R N -0.121 120.489 120.500 0.184 0.000 2.663 43 R HA 0.361 4.733 4.340 0.054 0.000 0.267 43 R C -1.089 175.406 176.300 0.326 0.000 1.038 43 R CA -0.702 55.527 56.100 0.215 0.000 0.886 43 R CB 2.049 32.432 30.300 0.138 0.000 1.249 43 R HN 0.139 nan 8.270 nan 0.000 0.463 44 K N 1.596 122.173 120.400 0.295 0.000 2.298 44 K HA 0.182 4.535 4.320 0.054 0.000 0.280 44 K C 0.501 177.091 176.600 -0.016 0.000 1.032 44 K CA -0.048 56.274 56.287 0.059 0.000 0.958 44 K CB 0.967 33.465 32.500 -0.002 0.000 0.978 44 K HN 0.433 nan 8.250 nan 0.000 0.472 45 V N -0.117 119.734 119.914 -0.106 0.000 3.398 45 V HA 0.497 4.649 4.120 0.054 0.000 0.298 45 V C 0.308 176.356 176.094 -0.077 0.000 1.496 45 V CA 0.296 62.572 62.300 -0.040 0.000 1.044 45 V CB 0.227 32.068 31.823 0.030 0.000 0.880 45 V HN 0.823 nan 8.190 nan 0.000 0.443 46 G N -0.030 108.681 108.800 -0.149 0.000 2.328 46 G HA2 0.634 4.627 3.960 0.054 0.000 0.295 46 G HA3 0.634 4.627 3.960 0.054 0.000 0.295 46 G C -1.690 173.117 174.900 -0.154 0.000 1.413 46 G CA -0.575 44.457 45.100 -0.112 0.000 0.817 46 G HN 0.411 nan 8.290 nan 0.000 0.546 47 R N -1.154 119.294 120.500 -0.086 0.000 2.690 47 R HA 0.665 5.038 4.340 0.054 0.000 0.269 47 R C -0.434 175.843 176.300 -0.039 0.000 1.037 47 R CA 0.063 56.118 56.100 -0.074 0.000 0.877 47 R CB 1.733 31.991 30.300 -0.069 0.000 1.255 47 R HN 1.675 nan 8.270 nan 0.000 0.467 48 G N 0.812 109.589 108.800 -0.039 0.000 2.682 48 G HA2 0.201 4.193 3.960 0.054 0.000 0.303 48 G HA3 0.201 4.193 3.960 0.054 0.000 0.303 48 G C -0.613 174.217 174.900 -0.118 0.000 1.341 48 G CA -0.624 44.441 45.100 -0.058 0.000 0.784 48 G HN 0.504 nan 8.290 nan 0.000 0.497 49 K N -1.180 119.072 120.400 -0.246 0.000 2.097 49 K HA -0.032 4.320 4.320 0.054 0.000 0.206 49 K C 1.265 177.542 176.600 -0.539 0.000 1.049 49 K CA 1.731 57.721 56.287 -0.495 0.000 0.933 49 K CB -0.142 31.847 32.500 -0.851 0.000 0.717 49 K HN 0.508 nan 8.250 nan 0.000 0.442 50 Y N -0.530 119.780 120.300 0.017 0.000 2.481 50 Y HA 0.154 4.736 4.550 0.054 0.000 0.247 50 Y C 0.239 176.169 175.900 0.049 0.000 1.151 50 Y CA -0.667 57.452 58.100 0.032 0.000 1.238 50 Y CB 0.917 39.394 38.460 0.028 0.000 1.179 50 Y HN -0.080 nan 8.280 nan 0.000 0.524 51 S N -1.151 114.629 115.700 0.133 0.000 2.578 51 S HA 0.462 4.964 4.470 0.054 0.000 0.272 51 S C -1.327 173.311 174.600 0.062 0.000 1.145 51 S CA -1.176 57.097 58.200 0.123 0.000 0.835 51 S CB 2.190 65.479 63.200 0.148 0.000 1.104 51 S HN 0.137 nan 8.310 nan 0.000 0.458 52 E N 0.365 120.611 120.200 0.078 0.000 2.202 52 E HA 0.715 5.097 4.350 0.054 0.000 0.272 52 E C -1.282 175.249 176.600 -0.116 0.000 0.951 52 E CA -1.054 55.317 56.400 -0.049 0.000 0.813 52 E CB 2.095 31.805 29.700 0.018 0.000 1.151 52 E HN 0.487 nan 8.360 nan 0.000 0.398 53 V N 3.329 122.993 119.914 -0.417 0.000 2.588 53 V HA 0.484 4.637 4.120 0.054 0.000 0.304 53 V C -1.139 174.613 176.094 -0.569 0.000 1.042 53 V CA -0.750 61.390 62.300 -0.267 0.000 0.877 53 V CB 0.852 32.621 31.823 -0.090 0.000 0.996 53 V HN 0.515 nan 8.190 nan 0.000 0.425 54 F N 1.060 121.076 119.950 0.111 0.000 2.565 54 F HA 0.468 5.027 4.527 0.054 0.000 0.313 54 F C 0.307 176.192 175.800 0.141 0.000 1.091 54 F CA -0.768 57.298 58.000 0.110 0.000 0.915 54 F CB 1.655 40.712 39.000 0.096 0.000 1.208 54 F HN 0.459 nan 8.300 nan 0.000 0.453 55 E N 1.251 121.639 120.200 0.313 0.000 2.376 55 E HA 0.458 4.841 4.350 0.054 0.000 0.266 55 E C -0.127 176.609 176.600 0.226 0.000 1.009 55 E CA 0.020 56.589 56.400 0.281 0.000 0.902 55 E CB 0.834 30.672 29.700 0.230 0.000 0.972 55 E HN 0.877 nan 8.360 nan 0.000 0.439 56 G N 3.466 112.376 108.800 0.184 0.000 3.015 56 G HA2 0.632 4.625 3.960 0.054 0.000 0.281 56 G HA3 0.632 4.625 3.960 0.054 0.000 0.281 56 G C -1.348 173.606 174.900 0.091 0.000 1.386 56 G CA -0.692 44.497 45.100 0.148 0.000 0.959 56 G HN 0.586 nan 8.290 nan 0.000 0.522 57 I N 0.104 120.739 120.570 0.108 0.000 2.656 57 I HA 0.367 4.569 4.170 0.054 0.000 0.292 57 I C -1.333 174.857 176.117 0.122 0.000 1.144 57 I CA -1.047 60.299 61.300 0.078 0.000 1.038 57 I CB 2.345 40.362 38.000 0.028 0.000 1.244 57 I HN 0.416 nan 8.210 nan 0.000 0.420 58 N N 6.080 124.848 118.700 0.113 0.000 2.406 58 N HA 0.114 4.887 4.740 0.054 0.000 0.251 58 N C 0.829 176.320 175.510 -0.031 0.000 1.069 58 N CA -0.221 52.862 53.050 0.055 0.000 0.947 58 N CB 1.652 40.209 38.487 0.118 0.000 1.111 58 N HN 0.567 nan 8.380 nan 0.000 0.497 59 V N 2.102 121.959 119.914 -0.094 0.000 2.759 59 V HA -0.107 4.045 4.120 0.054 0.000 0.256 59 V C 1.281 177.336 176.094 -0.066 0.000 1.080 59 V CA 1.306 63.564 62.300 -0.071 0.000 1.101 59 V CB -0.645 31.131 31.823 -0.079 0.000 0.698 59 V HN 0.434 nan 8.190 nan 0.000 0.477 60 N N 3.098 121.746 118.700 -0.086 0.000 2.080 60 N HA -0.135 4.637 4.740 0.054 0.000 0.189 60 N C 1.357 176.850 175.510 -0.028 0.000 1.036 60 N CA 2.160 55.175 53.050 -0.058 0.000 0.846 60 N CB -0.552 37.896 38.487 -0.065 0.000 1.015 60 N HN 0.873 nan 8.380 nan 0.000 0.423 61 N N -0.936 117.756 118.700 -0.014 0.000 2.205 61 N HA 0.169 4.941 4.740 0.054 0.000 0.201 61 N C -0.580 174.933 175.510 0.006 0.000 1.128 61 N CA -0.206 52.846 53.050 0.003 0.000 0.867 61 N CB 0.160 38.657 38.487 0.017 0.000 0.996 61 N HN -0.041 nan 8.380 nan 0.000 0.503 62 N N -0.541 118.159 118.700 0.001 0.000 2.753 62 N HA -0.209 4.563 4.740 0.054 0.000 0.251 62 N C -0.938 174.575 175.510 0.006 0.000 1.097 62 N CA 1.025 54.076 53.050 0.000 0.000 0.786 62 N CB -1.128 37.358 38.487 -0.003 0.000 1.137 62 N HN 0.593 nan 8.380 nan 0.000 0.566 63 E N 1.048 121.262 120.200 0.023 0.000 2.301 63 E HA 0.286 4.668 4.350 0.054 0.000 0.275 63 E C 0.111 176.729 176.600 0.031 0.000 1.030 63 E CA -0.388 56.031 56.400 0.031 0.000 0.852 63 E CB 0.862 30.596 29.700 0.057 0.000 1.060 63 E HN 0.041 nan 8.360 nan 0.000 0.401 64 K N 1.575 121.964 120.400 -0.020 0.000 2.336 64 K HA 0.279 4.632 4.320 0.054 0.000 0.262 64 K C -0.366 176.279 176.600 0.075 0.000 0.992 64 K CA -0.155 56.078 56.287 -0.090 0.000 0.927 64 K CB 0.238 32.482 32.500 -0.427 0.000 0.956 64 K HN 0.715 nan 8.250 nan 0.000 0.495 65 C N -0.999 118.381 119.300 0.133 0.000 3.295 65 C HA 0.572 5.064 4.460 0.054 0.000 0.341 65 C C -1.312 173.871 174.990 0.322 0.000 1.418 65 C CA -1.252 57.917 59.018 0.251 0.000 1.240 65 C CB 0.471 28.323 27.740 0.188 0.000 1.562 65 C HN 0.559 nan 8.230 nan 0.000 0.457 66 I N 1.965 122.720 120.570 0.309 0.000 2.389 66 I HA 0.454 4.656 4.170 0.054 0.000 0.288 66 I C -0.386 175.901 176.117 0.283 0.000 0.999 66 I CA -0.615 60.875 61.300 0.316 0.000 1.129 66 I CB 1.360 39.534 38.000 0.290 0.000 1.288 66 I HN 0.628 nan 8.210 nan 0.000 0.444 67 I N 6.496 127.231 120.570 0.275 0.000 2.312 67 I HA 0.288 4.490 4.170 0.054 0.000 0.290 67 I C 0.384 176.697 176.117 0.327 0.000 1.008 67 I CA -0.512 60.936 61.300 0.246 0.000 1.226 67 I CB 1.054 39.196 38.000 0.237 0.000 1.371 67 I HN 0.402 nan 8.210 nan 0.000 0.468 68 K N 8.517 129.096 120.400 0.299 0.000 2.404 68 K HA 0.487 4.839 4.320 0.054 0.000 0.257 68 K C -0.748 176.006 176.600 0.258 0.000 1.026 68 K CA -0.504 55.965 56.287 0.303 0.000 0.951 68 K CB 0.714 33.462 32.500 0.412 0.000 1.203 68 K HN 0.596 nan 8.250 nan 0.000 0.446 69 I N 5.942 126.685 120.570 0.289 0.000 2.371 69 I HA 0.159 4.361 4.170 0.054 0.000 0.290 69 I C -0.020 176.222 176.117 0.208 0.000 1.028 69 I CA -0.708 60.742 61.300 0.250 0.000 1.345 69 I CB 0.664 38.849 38.000 0.308 0.000 1.407 69 I HN 0.394 nan 8.210 nan 0.000 0.501 70 L N 6.906 128.237 121.223 0.179 0.000 2.289 70 L HA 0.377 4.749 4.340 0.054 0.000 0.285 70 L C 0.333 177.292 176.870 0.149 0.000 1.049 70 L CA -0.675 54.265 54.840 0.168 0.000 0.804 70 L CB 0.800 42.959 42.059 0.165 0.000 1.195 70 L HN 0.528 nan 8.230 nan 0.000 0.428 71 K N 3.095 123.585 120.400 0.150 0.000 2.258 71 K HA 0.222 4.574 4.320 0.054 0.000 0.264 71 K C -2.210 174.467 176.600 0.129 0.000 1.007 71 K CA -1.588 54.776 56.287 0.128 0.000 0.941 71 K CB 0.115 32.685 32.500 0.117 0.000 0.966 71 K HN 0.276 nan 8.250 nan 0.000 0.480 72 P HA -0.159 nan 4.420 nan 0.000 0.252 72 P C -0.955 176.410 177.300 0.107 0.000 1.147 72 P CA 0.367 63.522 63.100 0.091 0.000 0.779 72 P CB 0.249 31.993 31.700 0.073 0.000 0.733 73 V N 4.904 124.880 119.914 0.103 0.000 2.769 73 V HA 0.353 4.505 4.120 0.054 0.000 0.312 73 V C -0.125 176.019 176.094 0.085 0.000 1.061 73 V CA -1.069 61.290 62.300 0.098 0.000 0.931 73 V CB 1.982 33.865 31.823 0.099 0.000 1.010 73 V HN 0.224 nan 8.190 nan 0.000 0.433 74 K N 3.770 124.214 120.400 0.073 0.000 2.382 74 K HA 0.120 4.472 4.320 0.054 0.000 0.275 74 K C 0.981 177.633 176.600 0.088 0.000 1.009 74 K CA 0.135 56.466 56.287 0.074 0.000 0.970 74 K CB 0.632 33.172 32.500 0.067 0.000 0.934 74 K HN 0.690 nan 8.250 nan 0.000 0.479 75 K N 2.675 123.130 120.400 0.093 0.000 2.103 75 K HA -0.210 4.142 4.320 0.054 0.000 0.207 75 K C 1.747 178.421 176.600 0.123 0.000 1.048 75 K CA 1.632 57.985 56.287 0.110 0.000 0.930 75 K CB 0.112 32.672 32.500 0.099 0.000 0.716 75 K HN 0.425 nan 8.250 nan 0.000 0.444 76 K N 1.093 121.568 120.400 0.125 0.000 2.009 76 K HA -0.216 4.136 4.320 0.054 0.000 0.210 76 K C 2.167 178.886 176.600 0.198 0.000 1.049 76 K CA 1.766 58.163 56.287 0.183 0.000 0.929 76 K CB -0.082 32.520 32.500 0.170 0.000 0.714 76 K HN 0.011 nan 8.250 nan 0.000 0.440 77 K N 0.419 120.887 120.400 0.113 0.000 2.057 77 K HA -0.161 4.191 4.320 0.054 0.000 0.207 77 K C 2.139 178.754 176.600 0.024 0.000 1.049 77 K CA 1.267 57.579 56.287 0.041 0.000 0.931 77 K CB -0.145 32.352 32.500 -0.005 0.000 0.714 77 K HN 0.127 nan 8.250 nan 0.000 0.440 78 I N 1.877 122.485 120.570 0.062 0.000 2.252 78 I HA -0.208 3.994 4.170 0.054 0.000 0.245 78 I C 1.629 177.778 176.117 0.053 0.000 1.102 78 I CA 1.557 62.896 61.300 0.065 0.000 1.385 78 I CB -0.101 37.964 38.000 0.108 0.000 1.064 78 I HN 0.089 nan 8.210 nan 0.000 0.414 79 K N -0.131 120.322 120.400 0.089 0.000 2.097 79 K HA -0.215 4.137 4.320 0.054 0.000 0.206 79 K C 2.347 179.008 176.600 0.101 0.000 1.049 79 K CA 1.497 57.847 56.287 0.106 0.000 0.933 79 K CB -0.299 32.311 32.500 0.182 0.000 0.717 79 K HN 0.290 nan 8.250 nan 0.000 0.442 80 R N 1.513 122.017 120.500 0.006 0.000 2.083 80 R HA -0.212 4.160 4.340 0.054 0.000 0.237 80 R C 2.186 178.399 176.300 -0.145 0.000 1.137 80 R CA 1.925 57.829 56.100 -0.327 0.000 0.951 80 R CB -0.070 29.862 30.300 -0.613 0.000 0.851 80 R HN 0.241 nan 8.270 nan 0.000 0.434 81 E N -0.065 120.092 120.200 -0.072 0.000 2.051 81 E HA -0.189 4.193 4.350 0.054 0.000 0.192 81 E C 1.904 178.497 176.600 -0.012 0.000 0.991 81 E CA 1.290 57.680 56.400 -0.016 0.000 0.799 81 E CB 0.069 29.791 29.700 0.036 0.000 0.748 81 E HN 0.265 nan 8.360 nan 0.000 0.449 82 I N 1.332 121.891 120.570 -0.018 0.000 2.142 82 I HA -0.225 3.977 4.170 0.054 0.000 0.240 82 I C 2.441 178.526 176.117 -0.054 0.000 1.078 82 I CA 1.298 62.568 61.300 -0.051 0.000 1.343 82 I CB -1.270 36.675 38.000 -0.091 0.000 1.046 82 I HN 0.070 nan 8.210 nan 0.000 0.405 83 K N 1.351 121.747 120.400 -0.007 0.000 2.063 83 K HA -0.127 4.225 4.320 0.054 0.000 0.208 83 K C 2.025 178.610 176.600 -0.026 0.000 1.048 83 K CA 1.476 57.782 56.287 0.031 0.000 0.928 83 K CB -0.503 32.109 32.500 0.188 0.000 0.713 83 K HN 0.270 nan 8.250 nan 0.000 0.442 84 I N 0.078 120.590 120.570 -0.097 0.000 2.142 84 I HA -0.279 3.924 4.170 0.054 0.000 0.240 84 I C 2.114 178.053 176.117 -0.296 0.000 1.078 84 I CA 1.069 62.201 61.300 -0.281 0.000 1.343 84 I CB -0.195 37.603 38.000 -0.338 0.000 1.046 84 I HN 0.124 nan 8.210 nan 0.000 0.405 85 L N -0.033 121.054 121.223 -0.228 0.000 2.043 85 L HA -0.295 4.077 4.340 0.054 0.000 0.212 85 L C 2.623 179.400 176.870 -0.154 0.000 1.075 85 L CA 1.628 56.340 54.840 -0.214 0.000 0.752 85 L CB -0.513 41.511 42.059 -0.058 0.000 0.891 85 L HN 0.361 nan 8.230 nan 0.000 0.432 86 Q N -0.791 118.941 119.800 -0.114 0.000 2.083 86 Q HA -0.135 4.237 4.340 0.054 0.000 0.198 86 Q C 2.008 177.977 176.000 -0.051 0.000 0.969 86 Q CA 1.085 56.842 55.803 -0.077 0.000 0.838 86 Q CB -0.055 28.641 28.738 -0.069 0.000 0.900 86 Q HN 0.466 nan 8.270 nan 0.000 0.436 87 N N 0.722 119.378 118.700 -0.074 0.000 2.104 87 N HA -0.124 4.648 4.740 0.054 0.000 0.190 87 N C 1.483 177.020 175.510 0.045 0.000 1.024 87 N CA 1.149 54.192 53.050 -0.012 0.000 0.853 87 N CB -0.045 38.346 38.487 -0.161 0.000 1.008 87 N HN 0.232 nan 8.380 nan 0.000 0.424 88 L N -0.347 120.837 121.223 -0.064 0.000 2.585 88 L HA 0.207 4.580 4.340 0.054 0.000 0.226 88 L C 0.538 177.396 176.870 -0.020 0.000 1.113 88 L CA -0.374 54.472 54.840 0.010 0.000 0.876 88 L CB 0.145 42.046 42.059 -0.264 0.000 1.072 88 L HN 0.073 nan 8.230 nan 0.000 0.468 89 C N 2.055 121.322 119.300 -0.055 0.000 2.638 89 C HA 0.365 4.857 4.460 0.054 0.000 0.400 89 C C 1.661 176.621 174.990 -0.049 0.000 1.421 89 C CA 0.850 59.835 59.018 -0.054 0.000 1.492 89 C CB -1.542 26.174 27.740 -0.040 0.000 2.372 89 C HN 0.844 nan 8.230 nan 0.000 0.618 90 G N 4.322 113.062 108.800 -0.099 0.000 2.428 90 G HA2 -0.018 3.975 3.960 0.054 0.000 0.199 90 G HA3 -0.018 3.975 3.960 0.054 0.000 0.199 90 G C 0.496 175.232 174.900 -0.274 0.000 1.005 90 G CA 0.074 45.099 45.100 -0.125 0.000 0.671 90 G HN 1.295 nan 8.290 nan 0.000 0.485 91 G N 1.112 109.593 108.800 -0.532 0.000 2.569 91 G HA2 0.529 4.521 3.960 0.054 0.000 0.249 91 G HA3 0.529 4.521 3.960 0.054 0.000 0.249 91 G C -1.890 172.583 174.900 -0.712 0.000 1.216 91 G CA -0.508 43.858 45.100 -1.223 0.000 0.845 91 G HN 0.187 nan 8.290 nan 0.000 0.568 92 P HA -0.075 nan 4.420 nan 0.000 0.259 92 P C 0.075 177.259 177.300 -0.194 0.000 1.163 92 P CA 0.246 63.172 63.100 -0.290 0.000 0.760 92 P CB 0.194 31.756 31.700 -0.229 0.000 0.762 93 N N 0.357 118.984 118.700 -0.122 0.000 2.678 93 N HA -0.172 4.600 4.740 0.054 0.000 0.249 93 N C -0.089 175.419 175.510 -0.003 0.000 1.119 93 N CA 0.974 53.988 53.050 -0.060 0.000 0.718 93 N CB -0.996 37.449 38.487 -0.069 0.000 1.060 93 N HN 0.398 nan 8.380 nan 0.000 0.552 94 I N 0.480 121.042 120.570 -0.014 0.000 2.365 94 I HA 0.164 4.366 4.170 0.054 0.000 0.291 94 I C 1.340 177.501 176.117 0.074 0.000 1.004 94 I CA -0.797 60.550 61.300 0.078 0.000 1.311 94 I CB 1.114 39.081 38.000 -0.053 0.000 1.401 94 I HN -0.199 nan 8.210 nan 0.000 0.491 95 V N 7.898 127.912 119.914 0.167 0.000 2.584 95 V HA -0.080 4.072 4.120 0.054 0.000 0.303 95 V C 0.672 176.863 176.094 0.161 0.000 1.035 95 V CA 0.187 62.564 62.300 0.129 0.000 1.172 95 V CB -0.070 31.780 31.823 0.046 0.000 0.896 95 V HN 0.654 nan 8.190 nan 0.000 0.486 96 K N 6.604 127.109 120.400 0.175 0.000 2.262 96 K HA 0.319 4.672 4.320 0.054 0.000 0.282 96 K C -0.551 176.191 176.600 0.236 0.000 1.066 96 K CA -0.676 55.699 56.287 0.147 0.000 0.901 96 K CB 1.347 33.895 32.500 0.080 0.000 1.089 96 K HN 0.551 nan 8.250 nan 0.000 0.476 97 L N 5.031 126.331 121.223 0.129 0.000 2.385 97 L HA 0.026 4.399 4.340 0.054 0.000 0.281 97 L C 0.458 177.248 176.870 -0.133 0.000 1.106 97 L CA 0.169 54.944 54.840 -0.108 0.000 0.856 97 L CB 0.356 42.325 42.059 -0.150 0.000 1.186 97 L HN 0.611 nan 8.230 nan 0.000 0.453 98 L N 3.394 124.506 121.223 -0.186 0.000 2.202 98 L HA 0.325 4.698 4.340 0.054 0.000 0.205 98 L C 0.424 177.219 176.870 -0.125 0.000 1.083 98 L CA 0.922 55.697 54.840 -0.108 0.000 0.790 98 L CB -0.509 41.509 42.059 -0.068 0.000 0.942 98 L HN 0.730 nan 8.230 nan 0.000 0.452 99 D N -2.376 117.886 120.400 -0.230 0.000 2.694 99 D HA 0.406 5.078 4.640 0.054 0.000 0.260 99 D C -1.423 174.740 176.300 -0.229 0.000 1.250 99 D CA -0.368 53.529 54.000 -0.172 0.000 0.763 99 D CB 1.648 42.391 40.800 -0.095 0.000 1.311 99 D HN -0.202 nan 8.370 nan 0.000 0.420 100 I N 1.445 121.936 120.570 -0.132 0.000 2.499 100 I HA 0.517 4.719 4.170 0.054 0.000 0.288 100 I C 0.031 176.228 176.117 0.133 0.000 1.048 100 I CA -0.800 60.439 61.300 -0.103 0.000 1.062 100 I CB 1.852 39.682 38.000 -0.284 0.000 1.238 100 I HN 0.235 nan 8.210 nan 0.000 0.426 101 V N 3.185 123.264 119.914 0.276 0.000 3.156 101 V HA 0.820 4.973 4.120 0.054 0.000 0.310 101 V C -1.011 175.318 176.094 0.392 0.000 1.234 101 V CA -0.837 61.699 62.300 0.394 0.000 1.065 101 V CB 2.285 34.264 31.823 0.259 0.000 1.088 101 V HN 0.915 nan 8.190 nan 0.000 0.451 102 R N 0.132 120.722 120.500 0.151 0.000 2.643 102 R HA 0.478 4.850 4.340 0.054 0.000 0.269 102 R C -1.699 174.567 176.300 -0.056 0.000 1.037 102 R CA -0.438 55.624 56.100 -0.064 0.000 0.894 102 R CB 1.862 31.844 30.300 -0.530 0.000 1.238 102 R HN 0.848 nan 8.270 nan 0.000 0.459 103 D N 1.987 122.363 120.400 -0.039 0.000 2.382 103 D HA -0.047 4.625 4.640 0.054 0.000 0.259 103 D C 1.168 177.438 176.300 -0.050 0.000 1.224 103 D CA 0.199 54.189 54.000 -0.017 0.000 0.894 103 D CB 1.348 42.154 40.800 0.012 0.000 1.127 103 D HN 0.583 nan 8.370 nan 0.000 0.487 104 Q N 3.063 122.845 119.800 -0.031 0.000 2.077 104 Q HA -0.334 4.038 4.340 0.054 0.000 0.206 104 Q C 1.193 177.181 176.000 -0.021 0.000 0.989 104 Q CA 1.654 57.431 55.803 -0.044 0.000 0.853 104 Q CB -0.096 28.636 28.738 -0.010 0.000 0.907 104 Q HN 0.811 nan 8.270 nan 0.000 0.418 105 H N -0.459 118.577 119.070 -0.056 0.000 2.357 105 H HA -0.039 4.549 4.556 0.054 0.000 0.301 105 H C 2.049 177.350 175.328 -0.046 0.000 1.082 105 H CA 2.237 58.259 56.048 -0.044 0.000 1.342 105 H CB 0.027 29.771 29.762 -0.030 0.000 1.389 105 H HN 0.333 nan 8.280 nan 0.000 0.511 106 S N -1.652 114.005 115.700 -0.071 0.000 2.505 106 S HA 0.182 4.685 4.470 0.054 0.000 0.216 106 S C 0.928 175.466 174.600 -0.103 0.000 1.018 106 S CA 0.288 58.425 58.200 -0.106 0.000 0.911 106 S CB 0.544 63.752 63.200 0.013 0.000 0.818 106 S HN 0.365 nan 8.310 nan 0.000 0.497 107 K N 1.397 121.726 120.400 -0.119 0.000 3.446 107 K HA -0.123 4.229 4.320 0.054 0.000 0.312 107 K C -0.068 176.460 176.600 -0.120 0.000 1.329 107 K CA 1.090 57.275 56.287 -0.171 0.000 0.935 107 K CB -2.703 29.691 32.500 -0.176 0.000 1.281 107 K HN 0.812 nan 8.250 nan 0.000 0.457 108 T N 0.280 114.806 114.554 -0.046 0.000 2.793 108 T HA 0.308 4.691 4.350 0.054 0.000 0.289 108 T C -1.947 172.775 174.700 0.036 0.000 0.956 108 T CA -1.222 60.887 62.100 0.015 0.000 1.177 108 T CB 0.780 69.676 68.868 0.046 0.000 0.897 108 T HN -0.047 nan 8.240 nan 0.000 0.533 109 P HA 0.371 nan 4.420 nan 0.000 0.278 109 P C -0.707 176.706 177.300 0.187 0.000 1.238 109 P CA -0.575 62.652 63.100 0.211 0.000 0.794 109 P CB 1.012 32.925 31.700 0.355 0.000 0.955 110 S N 1.504 117.318 115.700 0.191 0.000 2.521 110 S HA 0.535 5.038 4.470 0.054 0.000 0.295 110 S C -0.336 174.301 174.600 0.062 0.000 1.098 110 S CA -0.651 57.629 58.200 0.133 0.000 0.999 110 S CB 0.651 63.917 63.200 0.110 0.000 1.034 110 S HN 0.269 nan 8.310 nan 0.000 0.483 111 L N 3.837 125.064 121.223 0.007 0.000 2.296 111 L HA 0.560 4.932 4.340 0.054 0.000 0.286 111 L C -0.768 175.876 176.870 -0.376 0.000 1.023 111 L CA -0.789 53.911 54.840 -0.232 0.000 0.812 111 L CB 0.929 42.847 42.059 -0.234 0.000 1.223 111 L HN 0.408 nan 8.230 nan 0.000 0.421 112 I N 3.199 123.438 120.570 -0.551 0.000 2.336 112 I HA 0.425 4.628 4.170 0.054 0.000 0.292 112 I C -0.253 175.537 176.117 -0.545 0.000 0.991 112 I CA -0.172 60.843 61.300 -0.474 0.000 1.227 112 I CB 1.130 38.706 38.000 -0.707 0.000 1.366 112 I HN 0.375 nan 8.210 nan 0.000 0.466 113 F N 2.984 122.916 119.950 -0.029 0.000 2.598 113 F HA 0.339 4.898 4.527 0.054 0.000 0.327 113 F C 0.715 176.544 175.800 0.048 0.000 1.057 113 F CA -0.972 57.036 58.000 0.015 0.000 0.957 113 F CB 1.206 40.230 39.000 0.040 0.000 1.278 113 F HN 0.490 nan 8.300 nan 0.000 0.484 114 E N 0.621 120.986 120.200 0.275 0.000 2.436 114 E HA -0.085 4.297 4.350 0.054 0.000 0.262 114 E C -1.349 175.390 176.600 0.232 0.000 1.063 114 E CA -0.317 56.208 56.400 0.208 0.000 0.944 114 E CB 0.591 30.383 29.700 0.153 0.000 0.950 114 E HN 0.592 nan 8.360 nan 0.000 0.444 115 Y N 2.398 122.764 120.300 0.110 0.000 2.309 115 Y HA 0.340 4.924 4.550 0.055 0.000 0.327 115 Y C -0.846 175.099 175.900 0.076 0.000 1.172 115 Y CA -0.405 57.753 58.100 0.096 0.000 1.280 115 Y CB 0.968 39.481 38.460 0.088 0.000 1.234 115 Y HN 0.325 nan 8.280 nan 0.000 0.512 116 V N 5.670 125.128 119.914 -0.761 0.000 2.623 116 V HA 0.157 4.309 4.120 0.054 0.000 0.304 116 V C -0.769 174.812 176.094 -0.855 0.000 1.054 116 V CA -1.284 60.675 62.300 -0.568 0.000 0.882 116 V CB 1.712 33.385 31.823 -0.249 0.000 1.002 116 V HN 0.752 nan 8.190 nan 0.000 0.424 117 N N 3.765 122.177 118.700 -0.481 0.000 2.739 117 N HA 0.090 4.863 4.740 0.054 0.000 0.266 117 N C -0.174 175.277 175.510 -0.099 0.000 1.168 117 N CA 0.108 53.038 53.050 -0.199 0.000 1.055 117 N CB -0.122 38.423 38.487 0.096 0.000 1.393 117 N HN 0.796 nan 8.380 nan 0.000 0.514 118 N N 0.890 119.510 118.700 -0.132 0.000 2.529 118 N HA 0.233 5.005 4.740 0.054 0.000 0.278 118 N C -1.100 174.386 175.510 -0.039 0.000 1.146 118 N CA -0.074 52.927 53.050 -0.082 0.000 0.980 118 N CB 0.706 39.131 38.487 -0.103 0.000 1.124 118 N HN 0.150 nan 8.380 nan 0.000 0.458 119 T N 2.071 116.605 114.554 -0.033 0.000 2.770 119 T HA 0.133 4.515 4.350 0.054 0.000 0.283 119 T C -0.706 173.953 174.700 -0.069 0.000 0.988 119 T CA -0.479 61.602 62.100 -0.032 0.000 0.957 119 T CB 0.601 69.467 68.868 -0.004 0.000 0.930 119 T HN 0.524 nan 8.240 nan 0.000 0.443 120 D N 1.728 122.074 120.400 -0.090 0.000 2.583 120 D HA -0.052 4.620 4.640 0.054 0.000 0.232 120 D C 1.181 177.333 176.300 -0.246 0.000 1.128 120 D CA -0.060 53.851 54.000 -0.148 0.000 0.859 120 D CB 0.311 40.999 40.800 -0.187 0.000 1.169 120 D HN 0.563 nan 8.370 nan 0.000 0.481 121 F N 3.161 122.834 119.950 -0.461 0.000 2.250 121 F HA -0.081 4.479 4.527 0.056 0.000 0.301 121 F C 1.649 177.085 175.800 -0.605 0.000 1.077 121 F CA 0.691 58.176 58.000 -0.859 0.000 1.348 121 F CB -0.238 37.896 39.000 -1.444 0.000 1.040 121 F HN 0.188 nan 8.300 nan 0.000 0.509 122 K N 1.017 120.696 120.400 -1.201 0.000 2.283 122 K HA -0.001 4.352 4.320 0.054 0.000 0.202 122 K C 2.057 178.437 176.600 -0.367 0.000 1.048 122 K CA 1.297 57.108 56.287 -0.792 0.000 0.948 122 K CB -0.289 31.764 32.500 -0.745 0.000 0.742 122 K HN 0.397 nan 8.250 nan 0.000 0.458 123 V N 0.654 120.392 119.914 -0.292 0.000 2.581 123 V HA -0.099 4.053 4.120 0.054 0.000 0.240 123 V C 2.109 178.155 176.094 -0.081 0.000 1.054 123 V CA 0.445 62.656 62.300 -0.148 0.000 1.076 123 V CB -0.372 31.379 31.823 -0.120 0.000 0.748 123 V HN 0.067 nan 8.190 nan 0.000 0.474 124 L N -0.242 120.931 121.223 -0.083 0.000 1.976 124 L HA -0.151 4.221 4.340 0.054 0.000 0.209 124 L C 2.480 179.407 176.870 0.095 0.000 1.071 124 L CA 2.327 57.157 54.840 -0.017 0.000 0.746 124 L CB -0.921 41.125 42.059 -0.022 0.000 0.890 124 L HN 0.301 nan 8.230 nan 0.000 0.432 125 Y N 0.237 120.493 120.300 -0.074 0.000 2.151 125 Y HA -0.125 4.458 4.550 0.056 0.000 0.284 125 Y C -0.160 175.730 175.900 -0.017 0.000 1.166 125 Y CA 1.024 59.105 58.100 -0.032 0.000 1.163 125 Y CB -2.656 35.830 38.460 0.042 0.000 0.974 125 Y HN 0.329 nan 8.280 nan 0.000 0.511 126 P HA -0.104 nan 4.420 nan 0.000 0.223 126 P C 1.458 178.810 177.300 0.086 0.000 1.144 126 P CA 2.212 65.367 63.100 0.091 0.000 0.783 126 P CB -0.306 31.422 31.700 0.047 0.000 0.771 127 T N -4.531 110.066 114.554 0.072 0.000 3.065 127 T HA 0.127 4.509 4.350 0.054 0.000 0.252 127 T C 0.696 175.453 174.700 0.095 0.000 1.099 127 T CA -0.084 62.062 62.100 0.078 0.000 1.063 127 T CB -0.726 68.189 68.868 0.079 0.000 0.948 127 T HN -0.067 nan 8.240 nan 0.000 0.506 128 L N 3.859 125.119 121.223 0.062 0.000 2.455 128 L HA 0.273 4.645 4.340 0.054 0.000 0.272 128 L C 1.189 178.135 176.870 0.127 0.000 1.174 128 L CA -0.525 54.360 54.840 0.075 0.000 0.869 128 L CB 0.409 42.473 42.059 0.008 0.000 1.130 128 L HN 0.372 nan 8.230 nan 0.000 0.474 129 T N -2.044 112.606 114.554 0.159 0.000 2.816 129 T HA 0.040 4.422 4.350 0.054 0.000 0.282 129 T C 0.851 175.629 174.700 0.129 0.000 0.993 129 T CA -0.599 61.601 62.100 0.167 0.000 0.994 129 T CB 1.294 70.259 68.868 0.162 0.000 1.025 129 T HN 0.658 nan 8.240 nan 0.000 0.529 130 D N -0.447 120.028 120.400 0.125 0.000 2.154 130 D HA -0.261 4.411 4.640 0.054 0.000 0.190 130 D C 1.524 177.864 176.300 0.068 0.000 1.003 130 D CA 1.927 55.971 54.000 0.072 0.000 0.849 130 D CB -0.426 40.421 40.800 0.079 0.000 0.942 130 D HN 0.696 nan 8.370 nan 0.000 0.446 131 Y N 0.947 121.234 120.300 -0.022 0.000 2.220 131 Y HA -0.104 4.479 4.550 0.054 0.000 0.291 131 Y C 1.860 177.745 175.900 -0.024 0.000 1.129 131 Y CA 1.811 59.874 58.100 -0.062 0.000 1.161 131 Y CB -0.301 38.113 38.460 -0.077 0.000 0.997 131 Y HN -0.035 nan 8.280 nan 0.000 0.522 132 D N 0.396 120.807 120.400 0.019 0.000 2.123 132 D HA -0.232 4.441 4.640 0.054 0.000 0.196 132 D C 2.335 178.676 176.300 0.069 0.000 0.992 132 D CA 1.936 55.941 54.000 0.008 0.000 0.833 132 D CB -0.398 40.556 40.800 0.256 0.000 0.954 132 D HN 0.447 nan 8.370 nan 0.000 0.455 133 I N 0.817 121.435 120.570 0.079 0.000 2.163 133 I HA -0.274 3.928 4.170 0.054 0.000 0.243 133 I C 2.596 178.787 176.117 0.124 0.000 1.085 133 I CA 1.124 62.491 61.300 0.113 0.000 1.347 133 I CB -0.165 37.881 38.000 0.076 0.000 1.044 133 I HN -0.077 nan 8.210 nan 0.000 0.408 134 R N -0.187 120.283 120.500 -0.049 0.000 2.094 134 R HA -0.260 4.112 4.340 0.054 0.000 0.239 134 R C 2.431 178.691 176.300 -0.067 0.000 1.137 134 R CA 2.236 58.210 56.100 -0.209 0.000 0.943 134 R CB -0.843 29.076 30.300 -0.634 0.000 0.850 134 R HN 0.354 nan 8.270 nan 0.000 0.433 135 Y N 0.460 120.487 120.300 -0.455 0.000 2.128 135 Y HA -0.301 4.284 4.550 0.058 0.000 0.284 135 Y C 1.856 177.623 175.900 -0.222 0.000 1.154 135 Y CA 1.636 59.461 58.100 -0.458 0.000 1.149 135 Y CB -0.442 37.558 38.460 -0.767 0.000 0.976 135 Y HN 0.064 nan 8.280 nan 0.000 0.505 136 Y N -0.883 119.393 120.300 -0.040 0.000 2.314 136 Y HA -0.142 4.440 4.550 0.054 0.000 0.293 136 Y C 2.179 178.008 175.900 -0.118 0.000 1.129 136 Y CA 0.867 58.899 58.100 -0.114 0.000 1.201 136 Y CB -0.212 38.252 38.460 0.006 0.000 0.999 136 Y HN 0.107 nan 8.280 nan 0.000 0.541 137 I N -1.365 119.282 120.570 0.128 0.000 2.315 137 I HA -0.299 3.903 4.170 0.054 0.000 0.248 137 I C 2.106 178.160 176.117 -0.104 0.000 1.117 137 I CA 1.243 62.596 61.300 0.089 0.000 1.404 137 I CB -0.538 37.605 38.000 0.239 0.000 1.071 137 I HN 0.168 nan 8.210 nan 0.000 0.419 138 Y N 1.721 121.846 120.300 -0.291 0.000 2.181 138 Y HA -0.266 4.301 4.550 0.028 0.000 0.288 138 Y C 2.478 178.122 175.900 -0.426 0.000 1.146 138 Y CA 1.656 59.424 58.100 -0.554 0.000 1.164 138 Y CB -0.029 38.160 38.460 -0.452 0.000 0.982 138 Y HN 0.141 nan 8.280 nan 0.000 0.515 139 E N -0.190 119.817 120.200 -0.323 0.000 2.077 139 E HA -0.204 4.178 4.350 0.054 0.000 0.193 139 E C 2.217 178.665 176.600 -0.254 0.000 0.989 139 E CA 1.104 57.315 56.400 -0.315 0.000 0.800 139 E CB -0.836 28.691 29.700 -0.288 0.000 0.746 139 E HN 0.428 nan 8.360 nan 0.000 0.452 140 L N 1.129 122.232 121.223 -0.200 0.000 2.042 140 L HA -0.145 4.227 4.340 0.054 0.000 0.210 140 L C 2.304 179.027 176.870 -0.244 0.000 1.076 140 L CA 1.396 56.123 54.840 -0.188 0.000 0.749 140 L CB -0.753 41.220 42.059 -0.144 0.000 0.893 140 L HN 0.084 nan 8.230 nan 0.000 0.432 141 L N -0.814 120.214 121.223 -0.325 0.000 2.127 141 L HA -0.278 4.094 4.340 0.054 0.000 0.211 141 L C 2.550 179.197 176.870 -0.372 0.000 1.089 141 L CA 1.445 56.059 54.840 -0.377 0.000 0.757 141 L CB -0.548 41.178 42.059 -0.554 0.000 0.899 141 L HN 0.312 nan 8.230 nan 0.000 0.434 142 K N -0.203 119.954 120.400 -0.403 0.000 2.057 142 K HA -0.115 4.238 4.320 0.054 0.000 0.206 142 K C 2.259 178.759 176.600 -0.167 0.000 1.050 142 K CA 1.269 57.374 56.287 -0.303 0.000 0.935 142 K CB -0.232 32.086 32.500 -0.303 0.000 0.715 142 K HN 0.282 nan 8.250 nan 0.000 0.439 143 A N 1.627 124.359 122.820 -0.147 0.000 1.877 143 A HA -0.118 4.234 4.320 0.054 0.000 0.216 143 A C 2.160 179.711 177.584 -0.055 0.000 1.186 143 A CA 1.207 53.222 52.037 -0.036 0.000 0.620 143 A CB -0.626 18.366 19.000 -0.014 0.000 0.822 143 A HN 0.126 nan 8.150 nan 0.000 0.443 144 L N -0.828 120.269 121.223 -0.210 0.000 2.005 144 L HA -0.186 4.186 4.340 0.054 0.000 0.207 144 L C 2.448 178.947 176.870 -0.618 0.000 1.072 144 L CA 1.887 56.458 54.840 -0.448 0.000 0.744 144 L CB -0.661 41.150 42.059 -0.414 0.000 0.895 144 L HN 0.429 nan 8.230 nan 0.000 0.433 145 D N -0.948 119.256 120.400 -0.326 0.000 2.144 145 D HA -0.265 4.407 4.640 0.054 0.000 0.199 145 D C 2.051 178.234 176.300 -0.195 0.000 0.984 145 D CA 1.033 54.923 54.000 -0.183 0.000 0.834 145 D CB -0.033 40.721 40.800 -0.078 0.000 0.955 145 D HN 0.270 nan 8.370 nan 0.000 0.465 146 Y N 0.849 121.006 120.300 -0.238 0.000 2.097 146 Y HA -0.288 4.291 4.550 0.048 0.000 0.282 146 Y C 2.624 178.381 175.900 -0.238 0.000 1.152 146 Y CA 2.124 60.096 58.100 -0.212 0.000 1.136 146 Y CB -0.838 37.528 38.460 -0.157 0.000 0.975 146 Y HN 0.364 nan 8.280 nan 0.000 0.498 147 C N -0.253 118.926 119.300 -0.201 0.000 2.446 147 C HA -0.141 4.351 4.460 0.054 0.000 0.277 147 C C 2.454 177.289 174.990 -0.259 0.000 1.275 147 C CA 1.425 60.320 59.018 -0.205 0.000 1.727 147 C CB -1.808 26.001 27.740 0.115 0.000 2.010 147 C HN 0.658 nan 8.230 nan 0.000 0.486 148 H N 2.062 120.875 119.070 -0.429 0.000 2.352 148 H HA -0.140 4.444 4.556 0.047 0.000 0.299 148 H C 2.673 177.290 175.328 -1.186 0.000 1.097 148 H CA 1.740 57.257 56.048 -0.884 0.000 1.311 148 H CB -0.089 29.260 29.762 -0.689 0.000 1.377 148 H HN 0.747 nan 8.280 nan 0.000 0.504 149 S N 0.551 115.567 115.700 -1.141 0.000 2.474 149 S HA -0.123 4.379 4.470 0.054 0.000 0.235 149 S C 1.685 175.802 174.600 -0.804 0.000 0.997 149 S CA 0.839 58.116 58.200 -1.538 0.000 0.949 149 S CB 0.133 62.740 63.200 -0.989 0.000 0.766 149 S HN 0.354 nan 8.310 nan 0.000 0.517 150 Q N 0.336 119.779 119.800 -0.596 0.000 2.282 150 Q HA 0.310 4.682 4.340 0.054 0.000 0.206 150 Q C 1.238 177.242 176.000 0.007 0.000 0.878 150 Q CA 0.606 56.227 55.803 -0.304 0.000 0.944 150 Q CB 0.476 29.006 28.738 -0.348 0.000 1.100 150 Q HN 0.786 nan 8.270 nan 0.000 0.509 151 G N 1.234 110.029 108.800 -0.008 0.000 2.132 151 G HA2 -0.179 3.813 3.960 0.054 0.000 0.228 151 G HA3 -0.179 3.813 3.960 0.054 0.000 0.228 151 G C -0.009 175.096 174.900 0.341 0.000 1.000 151 G CA -0.215 45.070 45.100 0.308 0.000 0.693 151 G HN 0.215 nan 8.290 nan 0.000 0.515 152 I N 0.633 121.321 120.570 0.195 0.000 2.474 152 I HA 0.541 4.743 4.170 0.054 0.000 0.294 152 I C 0.601 176.938 176.117 0.367 0.000 1.005 152 I CA -0.850 60.526 61.300 0.125 0.000 1.113 152 I CB 1.542 39.502 38.000 -0.066 0.000 1.289 152 I HN 0.066 nan 8.210 nan 0.000 0.436 153 M N 4.501 124.288 119.600 0.311 0.000 2.268 153 M HA 0.338 4.850 4.480 0.054 0.000 0.344 153 M C 1.248 177.710 176.300 0.270 0.000 1.106 153 M CA -0.643 54.862 55.300 0.342 0.000 1.010 153 M CB 1.940 34.640 32.600 0.167 0.000 1.649 153 M HN 0.485 nan 8.290 nan 0.000 0.443 154 H N 4.381 123.577 119.070 0.211 0.000 2.357 154 H HA -0.002 4.587 4.556 0.055 0.000 0.301 154 H C 0.484 175.773 175.328 -0.066 0.000 1.082 154 H CA 2.090 58.135 56.048 -0.005 0.000 1.342 154 H CB 0.478 30.058 29.762 -0.303 0.000 1.389 154 H HN 0.774 nan 8.280 nan 0.000 0.511 155 R N -0.211 120.334 120.500 0.075 0.000 3.989 155 R HA -0.189 4.183 4.340 0.054 0.000 0.377 155 R C -0.630 175.658 176.300 -0.020 0.000 1.158 155 R CA 1.085 57.182 56.100 -0.005 0.000 1.035 155 R CB -1.815 28.462 30.300 -0.038 0.000 1.557 155 R HN 0.345 nan 8.270 nan 0.000 0.551 156 D N 0.052 120.510 120.400 0.098 0.000 3.256 156 D HA 0.158 4.830 4.640 0.054 0.000 0.332 156 D C -0.966 175.371 176.300 0.062 0.000 1.327 156 D CA -0.181 53.843 54.000 0.040 0.000 0.735 156 D CB 0.830 41.573 40.800 -0.096 0.000 1.280 156 D HN -0.021 nan 8.370 nan 0.000 0.572 157 V N 2.969 122.853 119.914 -0.050 0.000 2.427 157 V HA 0.364 4.517 4.120 0.054 0.000 0.268 157 V C 0.382 176.196 176.094 -0.467 0.000 1.046 157 V CA 0.363 62.485 62.300 -0.296 0.000 0.970 157 V CB 0.614 32.304 31.823 -0.222 0.000 1.001 157 V HN 0.322 nan 8.190 nan 0.000 0.476 158 K N 4.344 124.402 120.400 -0.570 0.000 2.578 158 K HA 0.545 4.897 4.320 0.054 0.000 0.287 158 K C -2.838 173.469 176.600 -0.490 0.000 1.010 158 K CA -1.700 54.061 56.287 -0.877 0.000 0.889 158 K CB 1.508 33.344 32.500 -1.108 0.000 1.514 158 K HN 0.043 nan 8.250 nan 0.000 0.424 159 P HA -0.179 nan 4.420 nan 0.000 0.216 159 P C 0.376 177.325 177.300 -0.586 0.000 1.150 159 P CA 1.588 64.291 63.100 -0.662 0.000 0.843 159 P CB -0.150 30.595 31.700 -1.591 0.000 0.787 160 H N -1.982 116.760 119.070 -0.547 0.000 2.521 160 H HA 0.014 4.601 4.556 0.053 0.000 0.286 160 H C 1.015 176.211 175.328 -0.220 0.000 1.034 160 H CA 0.908 56.798 56.048 -0.263 0.000 1.278 160 H CB -0.891 28.781 29.762 -0.150 0.000 1.386 160 H HN 0.182 nan 8.280 nan 0.000 0.567 161 N N 0.140 118.750 118.700 -0.150 0.000 2.187 161 N HA 0.091 4.864 4.740 0.054 0.000 0.212 161 N C -0.718 174.644 175.510 -0.246 0.000 1.152 161 N CA 0.117 53.048 53.050 -0.198 0.000 0.872 161 N CB 1.502 39.853 38.487 -0.226 0.000 1.025 161 N HN 0.036 nan 8.380 nan 0.000 0.514 162 V N 2.325 122.109 119.914 -0.217 0.000 2.304 162 V HA 0.357 4.509 4.120 0.054 0.000 0.278 162 V C -0.023 175.992 176.094 -0.133 0.000 1.018 162 V CA -0.530 61.661 62.300 -0.180 0.000 0.814 162 V CB 1.368 33.093 31.823 -0.162 0.000 1.021 162 V HN 0.051 nan 8.190 nan 0.000 0.440 163 M N 5.864 125.392 119.600 -0.120 0.000 2.180 163 M HA 0.552 5.064 4.480 0.054 0.000 0.358 163 M C -0.528 175.720 176.300 -0.086 0.000 1.233 163 M CA -0.035 55.203 55.300 -0.105 0.000 1.114 163 M CB 1.059 33.590 32.600 -0.116 0.000 1.594 163 M HN 0.420 nan 8.290 nan 0.000 0.467 164 I N 2.161 122.678 120.570 -0.088 0.000 2.500 164 I HA 0.162 4.364 4.170 0.054 0.000 0.286 164 I C -0.554 175.543 176.117 -0.034 0.000 1.063 164 I CA -0.659 60.586 61.300 -0.091 0.000 1.062 164 I CB 2.235 40.087 38.000 -0.247 0.000 1.223 164 I HN 0.474 nan 8.210 nan 0.000 0.435 165 D N 5.511 125.931 120.400 0.034 0.000 2.441 165 D HA 0.090 4.762 4.640 0.054 0.000 0.221 165 D C 1.085 177.497 176.300 0.187 0.000 1.156 165 D CA 0.247 54.297 54.000 0.083 0.000 0.896 165 D CB 0.582 41.424 40.800 0.070 0.000 1.028 165 D HN 0.573 nan 8.370 nan 0.000 0.509 166 H N 2.881 121.990 119.070 0.064 0.000 2.353 166 H HA -0.136 4.451 4.556 0.053 0.000 0.300 166 H C 1.596 177.007 175.328 0.139 0.000 1.090 166 H CA 1.368 57.495 56.048 0.132 0.000 1.327 166 H CB 0.642 30.459 29.762 0.091 0.000 1.383 166 H HN 0.560 nan 8.280 nan 0.000 0.508 167 E N 0.587 120.836 120.200 0.082 0.000 2.058 167 E HA -0.175 4.207 4.350 0.054 0.000 0.194 167 E C 1.867 178.478 176.600 0.019 0.000 0.997 167 E CA 1.271 57.666 56.400 -0.008 0.000 0.801 167 E CB 0.012 29.726 29.700 0.024 0.000 0.746 167 E HN 0.513 nan 8.360 nan 0.000 0.450 168 L N -0.157 121.112 121.223 0.077 0.000 2.607 168 L HA 0.222 4.594 4.340 0.054 0.000 0.228 168 L C 0.484 177.430 176.870 0.126 0.000 1.123 168 L CA -0.031 54.858 54.840 0.081 0.000 0.890 168 L CB 0.125 42.234 42.059 0.084 0.000 1.103 168 L HN 0.085 nan 8.230 nan 0.000 0.468 169 R N 1.072 121.697 120.500 0.207 0.000 3.422 169 R HA -0.184 4.188 4.340 0.054 0.000 0.267 169 R C -0.209 176.337 176.300 0.411 0.000 1.074 169 R CA 0.677 56.990 56.100 0.355 0.000 0.718 169 R CB -1.875 28.477 30.300 0.088 0.000 1.157 169 R HN 0.436 nan 8.270 nan 0.000 0.440 170 K N 0.263 120.848 120.400 0.308 0.000 2.182 170 K HA 0.622 4.974 4.320 0.054 0.000 0.262 170 K C -0.622 176.090 176.600 0.187 0.000 0.957 170 K CA -0.941 55.475 56.287 0.216 0.000 0.842 170 K CB 1.933 34.508 32.500 0.123 0.000 1.099 170 K HN 0.099 nan 8.250 nan 0.000 0.438 171 L N 2.707 124.015 121.223 0.142 0.000 2.346 171 L HA 0.571 4.943 4.340 0.054 0.000 0.276 171 L C -1.118 175.760 176.870 0.013 0.000 1.006 171 L CA -0.664 54.219 54.840 0.072 0.000 0.817 171 L CB 1.512 43.625 42.059 0.090 0.000 1.272 171 L HN 0.688 nan 8.230 nan 0.000 0.421 172 R N 4.528 125.016 120.500 -0.019 0.000 2.532 172 R HA 0.437 4.810 4.340 0.054 0.000 0.297 172 R C -1.440 174.832 176.300 -0.047 0.000 0.984 172 R CA -0.915 55.173 56.100 -0.019 0.000 0.884 172 R CB 1.947 32.234 30.300 -0.021 0.000 1.182 172 R HN 0.505 nan 8.270 nan 0.000 0.442 173 L N 5.365 126.580 121.223 -0.013 0.000 2.281 173 L HA 0.438 4.811 4.340 0.054 0.000 0.285 173 L C -0.095 176.770 176.870 -0.008 0.000 1.074 173 L CA -0.089 54.692 54.840 -0.098 0.000 0.817 173 L CB 0.216 42.194 42.059 -0.135 0.000 1.168 173 L HN 0.658 nan 8.230 nan 0.000 0.434 174 I N 0.886 121.347 120.570 -0.181 0.000 3.133 174 I HA 0.653 4.856 4.170 0.054 0.000 0.311 174 I C -0.508 175.443 176.117 -0.277 0.000 1.072 174 I CA -0.877 60.326 61.300 -0.162 0.000 1.015 174 I CB 1.491 39.367 38.000 -0.207 0.000 1.233 174 I HN 0.593 nan 8.210 nan 0.000 0.473 175 D N 1.999 122.287 120.400 -0.186 0.000 3.729 175 D HA -0.207 4.465 4.640 0.054 0.000 0.242 175 D C -1.185 174.942 176.300 -0.288 0.000 1.091 175 D CA 0.774 54.687 54.000 -0.144 0.000 1.096 175 D CB -0.495 40.235 40.800 -0.117 0.000 0.901 175 D HN 0.675 nan 8.370 nan 0.000 0.416 176 W N 1.504 122.744 121.300 -0.100 0.000 3.213 176 W HA 0.488 5.177 4.660 0.048 0.000 0.430 176 W C 2.014 178.412 176.519 -0.201 0.000 0.975 176 W CA -0.045 57.174 57.345 -0.210 0.000 2.015 176 W CB 0.206 29.603 29.460 -0.105 0.000 1.047 176 W HN 0.444 nan 8.180 nan 0.000 0.797 177 G N -0.023 108.745 108.800 -0.053 0.000 2.484 177 G HA2 -0.134 3.859 3.960 0.054 0.000 0.218 177 G HA3 -0.134 3.859 3.960 0.054 0.000 0.218 177 G C 1.187 175.989 174.900 -0.164 0.000 1.130 177 G CA 0.619 45.666 45.100 -0.088 0.000 0.784 177 G HN 0.320 nan 8.290 nan 0.000 0.543 178 L N 0.168 121.267 121.223 -0.205 0.000 2.664 178 L HA 0.404 4.776 4.340 0.054 0.000 0.233 178 L C 1.696 178.471 176.870 -0.158 0.000 1.113 178 L CA -0.402 54.331 54.840 -0.179 0.000 0.896 178 L CB 0.245 42.206 42.059 -0.164 0.000 1.163 178 L HN 0.174 nan 8.230 nan 0.000 0.497 179 A N 0.833 123.546 122.820 -0.179 0.000 2.492 179 A HA 0.266 4.618 4.320 0.054 0.000 0.236 179 A C -0.029 177.504 177.584 -0.086 0.000 1.078 179 A CA 0.494 52.481 52.037 -0.084 0.000 0.773 179 A CB 0.422 19.497 19.000 0.125 0.000 1.023 179 A HN 0.252 nan 8.150 nan 0.000 0.504 180 E N -0.359 119.796 120.200 -0.075 0.000 2.375 180 E HA 0.532 4.914 4.350 0.054 0.000 0.280 180 E C -1.631 174.935 176.600 -0.056 0.000 0.972 180 E CA -0.582 55.787 56.400 -0.052 0.000 0.782 180 E CB 0.555 30.283 29.700 0.048 0.000 1.229 180 E HN 0.378 nan 8.360 nan 0.000 0.439 181 F N 2.907 122.934 119.950 0.129 0.000 2.543 181 F HA 0.167 4.727 4.527 0.054 0.000 0.375 181 F C 0.189 175.983 175.800 -0.009 0.000 1.075 181 F CA 0.152 58.209 58.000 0.094 0.000 1.225 181 F CB 0.283 39.370 39.000 0.145 0.000 1.099 181 F HN 0.374 nan 8.300 nan 0.000 0.561 182 Y N 4.069 124.367 120.300 -0.003 0.000 2.359 182 Y HA 0.318 4.904 4.550 0.060 0.000 0.334 182 Y C -0.675 175.080 175.900 -0.243 0.000 1.058 182 Y CA -0.658 57.372 58.100 -0.116 0.000 1.244 182 Y CB 0.113 38.353 38.460 -0.366 0.000 1.187 182 Y HN 0.555 nan 8.280 nan 0.000 0.510 183 H N 6.144 124.813 119.070 -0.669 0.000 2.589 183 H HA 0.349 4.939 4.556 0.056 0.000 0.351 183 H C -2.548 172.216 175.328 -0.939 0.000 1.074 183 H CA -2.434 53.213 56.048 -0.667 0.000 1.203 183 H CB 1.499 31.008 29.762 -0.422 0.000 1.558 183 H HN 0.519 nan 8.280 nan 0.000 0.522 184 P HA 0.052 nan 4.420 nan 0.000 0.265 184 P C 0.809 177.998 177.300 -0.185 0.000 1.222 184 P CA 0.848 63.769 63.100 -0.298 0.000 0.767 184 P CB 0.448 32.100 31.700 -0.080 0.000 0.801 185 G N 2.303 111.040 108.800 -0.105 0.000 2.155 185 G HA2 -0.308 3.685 3.960 0.054 0.000 0.257 185 G HA3 -0.308 3.685 3.960 0.054 0.000 0.257 185 G C 0.239 175.040 174.900 -0.165 0.000 0.983 185 G CA -0.128 44.927 45.100 -0.074 0.000 0.676 185 G HN 0.631 nan 8.290 nan 0.000 0.528 186 K N 0.993 121.226 120.400 -0.277 0.000 2.322 186 K HA 0.302 4.654 4.320 0.054 0.000 0.283 186 K C 0.206 176.462 176.600 -0.572 0.000 1.042 186 K CA -0.391 55.626 56.287 -0.450 0.000 0.958 186 K CB 0.301 32.446 32.500 -0.592 0.000 0.984 186 K HN 0.230 nan 8.250 nan 0.000 0.473 187 E N 3.913 123.842 120.200 -0.451 0.000 2.223 187 E HA 0.061 4.443 4.350 0.054 0.000 0.282 187 E C -0.873 175.449 176.600 -0.463 0.000 1.046 187 E CA 0.035 56.232 56.400 -0.338 0.000 0.857 187 E CB 0.563 30.155 29.700 -0.179 0.000 1.055 187 E HN 0.408 nan 8.360 nan 0.000 0.409 188 Y N 1.065 121.230 120.300 -0.224 0.000 2.496 188 Y HA 0.144 4.727 4.550 0.055 0.000 0.331 188 Y C 0.938 176.838 175.900 0.000 0.000 1.140 188 Y CA -1.040 56.947 58.100 -0.188 0.000 1.166 188 Y CB 1.038 39.189 38.460 -0.515 0.000 1.249 188 Y HN 0.368 nan 8.280 nan 0.000 0.479 189 N N 0.947 119.808 118.700 0.269 0.000 2.468 189 N HA 0.014 4.787 4.740 0.054 0.000 0.265 189 N C 0.384 176.084 175.510 0.315 0.000 1.199 189 N CA 0.056 53.241 53.050 0.225 0.000 0.928 189 N CB 1.326 39.916 38.487 0.171 0.000 1.059 189 N HN 0.612 nan 8.380 nan 0.000 0.467 190 V N 1.827 121.877 119.914 0.227 0.000 3.633 190 V HA 0.285 4.437 4.120 0.054 0.000 0.283 190 V C 0.676 176.804 176.094 0.057 0.000 1.305 190 V CA 0.370 62.766 62.300 0.159 0.000 1.153 190 V CB -0.565 31.323 31.823 0.110 0.000 0.950 190 V HN 0.466 nan 8.190 nan 0.000 0.432 191 R N 1.521 122.067 120.500 0.076 0.000 4.306 191 R HA 0.502 4.875 4.340 0.054 0.000 0.266 191 R C -0.214 176.108 176.300 0.037 0.000 1.624 191 R CA 0.099 56.226 56.100 0.046 0.000 1.487 191 R CB 0.767 31.100 30.300 0.054 0.000 1.441 191 R HN 0.634 nan 8.270 nan 0.000 0.750 192 V N -3.376 116.543 119.914 0.008 0.000 3.155 192 V HA 0.963 5.115 4.120 0.054 0.000 0.313 192 V C 0.336 176.412 176.094 -0.031 0.000 1.162 192 V CA -0.743 61.550 62.300 -0.011 0.000 1.048 192 V CB 1.522 33.339 31.823 -0.010 0.000 1.092 192 V HN 0.476 nan 8.190 nan 0.000 0.447 193 A N 0.986 123.790 122.820 -0.027 0.000 6.647 193 A HA 0.047 4.399 4.320 0.054 0.000 0.236 193 A C 0.228 177.824 177.584 0.020 0.000 2.220 193 A CA 0.622 52.661 52.037 0.003 0.000 0.695 193 A CB -2.369 16.652 19.000 0.036 0.000 0.942 193 A HN 2.232 nan 8.150 nan 0.000 0.371 194 S N -1.002 114.742 115.700 0.073 0.000 2.578 194 S HA 0.613 5.116 4.470 0.054 0.000 0.301 194 S C 1.166 175.809 174.600 0.072 0.000 1.091 194 S CA 0.007 58.240 58.200 0.054 0.000 1.032 194 S CB 1.760 64.996 63.200 0.061 0.000 1.064 194 S HN 0.894 nan 8.310 nan 0.000 0.508 195 R N 0.340 120.739 120.500 -0.169 0.000 2.113 195 R HA -0.188 4.185 4.340 0.054 0.000 0.244 195 R C 0.948 177.177 176.300 -0.118 0.000 1.142 195 R CA 2.031 57.988 56.100 -0.237 0.000 0.953 195 R CB -0.403 29.633 30.300 -0.439 0.000 0.860 195 R HN 0.750 nan 8.270 nan 0.000 0.438 196 Y N -1.476 118.871 120.300 0.077 0.000 2.616 196 Y HA -0.015 4.566 4.550 0.053 0.000 0.296 196 Y C 0.836 176.548 175.900 -0.312 0.000 1.154 196 Y CA 0.405 58.410 58.100 -0.159 0.000 1.325 196 Y CB 0.052 38.299 38.460 -0.356 0.000 1.007 196 Y HN 0.064 nan 8.280 nan 0.000 0.542 197 F N -0.830 119.311 119.950 0.319 0.000 2.729 197 F HA 0.279 4.838 4.527 0.052 0.000 0.315 197 F C 0.543 176.510 175.800 0.280 0.000 1.102 197 F CA -1.122 57.075 58.000 0.327 0.000 1.204 197 F CB 0.066 39.187 39.000 0.201 0.000 1.052 197 F HN -0.358 nan 8.300 nan 0.000 0.551 198 K N 1.747 122.311 120.400 0.273 0.000 2.416 198 K HA 0.310 4.662 4.320 0.054 0.000 0.283 198 K C 0.821 177.352 176.600 -0.115 0.000 1.037 198 K CA -0.115 56.210 56.287 0.064 0.000 0.995 198 K CB 0.598 33.085 32.500 -0.021 0.000 0.938 198 K HN 0.248 nan 8.250 nan 0.000 0.475 199 G N 3.376 111.990 108.800 -0.311 0.000 2.606 199 G HA2 0.088 4.080 3.960 0.054 0.000 0.252 199 G HA3 0.088 4.080 3.960 0.054 0.000 0.252 199 G C -1.723 172.759 174.900 -0.697 0.000 1.206 199 G CA -1.317 43.244 45.100 -0.898 0.000 0.861 199 G HN 0.355 nan 8.290 nan 0.000 0.561 200 P HA -0.117 nan 4.420 nan 0.000 0.219 200 P C 1.843 179.045 177.300 -0.164 0.000 1.146 200 P CA 1.317 64.163 63.100 -0.423 0.000 0.808 200 P CB 0.193 31.656 31.700 -0.395 0.000 0.779 201 E N 0.445 120.534 120.200 -0.185 0.000 2.118 201 E HA -0.176 4.207 4.350 0.054 0.000 0.195 201 E C 1.807 178.340 176.600 -0.112 0.000 0.992 201 E CA 1.303 57.639 56.400 -0.107 0.000 0.804 201 E CB -1.328 28.229 29.700 -0.238 0.000 0.741 201 E HN 0.306 nan 8.360 nan 0.000 0.458 202 L N 0.255 121.365 121.223 -0.188 0.000 2.179 202 L HA 0.009 4.381 4.340 0.054 0.000 0.208 202 L C 2.702 179.529 176.870 -0.072 0.000 1.096 202 L CA 0.481 55.239 54.840 -0.137 0.000 0.779 202 L CB -0.350 41.589 42.059 -0.198 0.000 0.922 202 L HN 0.041 nan 8.230 nan 0.000 0.443 203 L N -0.112 121.056 121.223 -0.091 0.000 2.313 203 L HA -0.050 4.322 4.340 0.054 0.000 0.214 203 L C 1.972 178.823 176.870 -0.032 0.000 1.119 203 L CA 0.473 55.281 54.840 -0.053 0.000 0.809 203 L CB -0.194 41.815 42.059 -0.083 0.000 0.933 203 L HN 0.244 nan 8.230 nan 0.000 0.449 204 V N -5.432 114.467 119.914 -0.026 0.000 3.427 204 V HA 0.224 4.376 4.120 0.054 0.000 0.305 204 V C 0.085 176.169 176.094 -0.018 0.000 1.412 204 V CA -0.324 61.964 62.300 -0.020 0.000 1.086 204 V CB -0.058 31.768 31.823 0.005 0.000 0.964 204 V HN 0.394 nan 8.190 nan 0.000 0.439 205 D N 0.415 120.812 120.400 -0.005 0.000 2.873 205 D HA -0.176 4.497 4.640 0.054 0.000 0.228 205 D C -0.060 176.245 176.300 0.008 0.000 1.122 205 D CA 0.976 54.983 54.000 0.013 0.000 0.758 205 D CB -0.997 39.811 40.800 0.013 0.000 1.094 205 D HN 0.600 nan 8.370 nan 0.000 0.434 206 L N 1.060 122.281 121.223 -0.003 0.000 2.295 206 L HA 0.117 4.489 4.340 0.054 0.000 0.288 206 L C 1.588 178.506 176.870 0.080 0.000 1.079 206 L CA -0.121 54.703 54.840 -0.027 0.000 0.830 206 L CB 0.551 42.525 42.059 -0.141 0.000 1.200 206 L HN -0.030 nan 8.230 nan 0.000 0.438 207 Q N 1.236 121.071 119.800 0.059 0.000 2.269 207 Q HA -0.047 4.326 4.340 0.054 0.000 0.201 207 Q C -0.027 175.947 176.000 -0.042 0.000 0.946 207 Q CA 0.711 56.559 55.803 0.074 0.000 0.877 207 Q CB 0.323 29.070 28.738 0.014 0.000 0.963 207 Q HN 0.767 nan 8.270 nan 0.000 0.472 208 D N 0.450 120.832 120.400 -0.031 0.000 2.845 208 D HA -0.014 4.658 4.640 0.054 0.000 0.235 208 D C -0.206 176.106 176.300 0.019 0.000 1.158 208 D CA -0.340 53.649 54.000 -0.019 0.000 0.990 208 D CB -0.763 40.045 40.800 0.014 0.000 1.094 208 D HN 0.158 nan 8.370 nan 0.000 0.486 209 Y N -0.537 119.797 120.300 0.056 0.000 2.418 209 Y HA 0.564 5.145 4.550 0.052 0.000 0.327 209 Y C 0.371 176.256 175.900 -0.023 0.000 1.309 209 Y CA -1.010 57.032 58.100 -0.096 0.000 1.423 209 Y CB 0.720 39.068 38.460 -0.186 0.000 1.423 209 Y HN 0.100 nan 8.280 nan 0.000 0.532 210 D N -1.709 118.751 120.400 0.100 0.000 3.009 210 D HA 0.071 4.743 4.640 0.054 0.000 0.318 210 D C 0.474 176.603 176.300 -0.285 0.000 1.273 210 D CA -0.724 53.056 54.000 -0.365 0.000 1.001 210 D CB 0.072 40.397 40.800 -0.792 0.000 1.411 210 D HN 0.621 nan 8.370 nan 0.000 0.577 211 Y N 1.021 121.091 120.300 -0.383 0.000 2.181 211 Y HA -0.265 4.319 4.550 0.057 0.000 0.284 211 Y C 2.902 178.629 175.900 -0.289 0.000 1.179 211 Y CA 1.664 59.432 58.100 -0.553 0.000 1.179 211 Y CB -0.517 37.377 38.460 -0.942 0.000 0.973 211 Y HN 0.323 nan 8.280 nan 0.000 0.519 212 S N 0.499 116.206 115.700 0.011 0.000 2.423 212 S HA -0.270 4.233 4.470 0.054 0.000 0.238 212 S C 1.859 176.539 174.600 0.132 0.000 1.028 212 S CA 1.402 59.665 58.200 0.106 0.000 1.000 212 S CB -0.899 62.397 63.200 0.160 0.000 0.797 212 S HN 0.462 nan 8.310 nan 0.000 0.487 213 L N 2.485 123.755 121.223 0.078 0.000 2.042 213 L HA -0.106 4.266 4.340 0.054 0.000 0.210 213 L C 1.516 178.463 176.870 0.128 0.000 1.076 213 L CA 2.045 56.908 54.840 0.037 0.000 0.749 213 L CB -0.845 41.141 42.059 -0.122 0.000 0.893 213 L HN 0.088 nan 8.230 nan 0.000 0.432 214 D N -1.011 119.481 120.400 0.154 0.000 2.269 214 D HA -0.103 4.570 4.640 0.054 0.000 0.208 214 D C 2.099 178.497 176.300 0.162 0.000 0.963 214 D CA 0.858 54.967 54.000 0.182 0.000 0.864 214 D CB 0.056 41.030 40.800 0.290 0.000 0.936 214 D HN 0.366 nan 8.370 nan 0.000 0.505 215 M N -0.794 118.912 119.600 0.177 0.000 2.288 215 M HA -0.061 4.451 4.480 0.054 0.000 0.266 215 M C 2.060 178.414 176.300 0.090 0.000 1.072 215 M CA 0.509 55.877 55.300 0.113 0.000 1.132 215 M CB -0.987 31.683 32.600 0.116 0.000 1.386 215 M HN 0.255 nan 8.290 nan 0.000 0.432 216 W N 1.677 122.987 121.300 0.017 0.000 2.353 216 W HA -0.180 4.512 4.660 0.053 0.000 0.319 216 W C 2.072 178.639 176.519 0.080 0.000 1.207 216 W CA 1.991 59.352 57.345 0.026 0.000 1.291 216 W CB -0.562 28.909 29.460 0.017 0.000 1.159 216 W HN 0.210 nan 8.180 nan 0.000 0.478 217 S N 1.624 117.549 115.700 0.375 0.000 2.368 217 S HA -0.300 4.202 4.470 0.054 0.000 0.226 217 S C 1.771 176.471 174.600 0.167 0.000 1.044 217 S CA 1.959 60.361 58.200 0.338 0.000 1.062 217 S CB -1.229 62.115 63.200 0.241 0.000 0.931 217 S HN 0.322 nan 8.310 nan 0.000 0.440 218 L N 2.043 123.297 121.223 0.051 0.000 2.051 218 L HA -0.120 4.252 4.340 0.054 0.000 0.214 218 L C 2.232 179.061 176.870 -0.068 0.000 1.076 218 L CA 2.201 57.030 54.840 -0.019 0.000 0.758 218 L CB -1.245 40.787 42.059 -0.045 0.000 0.890 218 L HN 0.334 nan 8.230 nan 0.000 0.433 219 G N -1.846 106.835 108.800 -0.199 0.000 2.422 219 G HA2 -0.218 3.774 3.960 0.054 0.000 0.218 219 G HA3 -0.218 3.774 3.960 0.054 0.000 0.218 219 G C 1.514 176.192 174.900 -0.369 0.000 1.140 219 G CA 0.844 45.723 45.100 -0.368 0.000 0.775 219 G HN 0.556 nan 8.290 nan 0.000 0.545 220 C N 0.162 119.303 119.300 -0.265 0.000 2.446 220 C HA 0.095 4.587 4.460 0.054 0.000 0.277 220 C C 2.733 177.702 174.990 -0.035 0.000 1.275 220 C CA 1.002 59.923 59.018 -0.161 0.000 1.727 220 C CB -0.869 26.912 27.740 0.067 0.000 2.010 220 C HN 0.555 nan 8.230 nan 0.000 0.486 221 M N 0.124 119.838 119.600 0.189 0.000 2.065 221 M HA -0.184 4.328 4.480 0.054 0.000 0.259 221 M C 2.114 178.442 176.300 0.046 0.000 1.069 221 M CA 2.131 57.563 55.300 0.220 0.000 1.110 221 M CB -0.458 32.239 32.600 0.163 0.000 1.328 221 M HN 0.372 nan 8.290 nan 0.000 0.405 222 F N 1.035 120.872 119.950 -0.188 0.000 2.095 222 F HA -0.144 4.425 4.527 0.071 0.000 0.298 222 F C 2.284 177.811 175.800 -0.457 0.000 1.104 222 F CA 1.680 59.509 58.000 -0.286 0.000 1.232 222 F CB -0.906 37.917 39.000 -0.295 0.000 0.987 222 F HN 0.239 nan 8.300 nan 0.000 0.475 223 A N 0.211 122.608 122.820 -0.706 0.000 1.908 223 A HA -0.099 4.253 4.320 0.054 0.000 0.218 223 A C 2.522 179.673 177.584 -0.723 0.000 1.181 223 A CA 1.800 53.195 52.037 -1.071 0.000 0.627 223 A CB -1.817 16.256 19.000 -1.545 0.000 0.818 223 A HN 0.518 nan 8.150 nan 0.000 0.445 224 G N -0.853 107.728 108.800 -0.364 0.000 2.422 224 G HA2 -0.183 3.809 3.960 0.054 0.000 0.218 224 G HA3 -0.183 3.809 3.960 0.054 0.000 0.218 224 G C 1.635 176.477 174.900 -0.098 0.000 1.146 224 G CA 1.168 46.220 45.100 -0.080 0.000 0.769 224 G HN 0.484 nan 8.290 nan 0.000 0.547 225 M N 0.409 119.883 119.600 -0.209 0.000 2.077 225 M HA 0.051 4.563 4.480 0.054 0.000 0.261 225 M C 2.629 178.719 176.300 -0.351 0.000 1.070 225 M CA 1.512 56.675 55.300 -0.228 0.000 1.125 225 M CB -0.425 31.995 32.600 -0.299 0.000 1.339 225 M HN 0.431 nan 8.290 nan 0.000 0.409 226 I N -2.976 117.195 120.570 -0.665 0.000 2.353 226 I HA -0.142 4.061 4.170 0.054 0.000 0.248 226 I C 1.629 177.417 176.117 -0.549 0.000 1.119 226 I CA 1.384 62.243 61.300 -0.736 0.000 1.417 226 I CB -0.580 36.733 38.000 -1.145 0.000 1.078 226 I HN 0.027 nan 8.210 nan 0.000 0.421 227 F N 1.641 121.395 119.950 -0.326 0.000 2.710 227 F HA 0.241 4.802 4.527 0.056 0.000 0.298 227 F C 0.623 176.388 175.800 -0.060 0.000 1.137 227 F CA -0.234 57.675 58.000 -0.152 0.000 1.444 227 F CB -0.277 38.657 39.000 -0.109 0.000 1.111 227 F HN 0.023 nan 8.300 nan 0.000 0.580 228 R N 1.218 121.758 120.500 0.067 0.000 3.146 228 R HA -0.237 4.136 4.340 0.054 0.000 0.250 228 R C -0.199 176.156 176.300 0.092 0.000 0.912 228 R CA 0.318 56.460 56.100 0.070 0.000 0.633 228 R CB -2.271 28.068 30.300 0.065 0.000 1.180 228 R HN 0.450 nan 8.270 nan 0.000 0.464 229 K N 0.859 121.320 120.400 0.102 0.000 2.834 229 K HA 0.141 4.493 4.320 0.054 0.000 0.259 229 K C -0.950 175.681 176.600 0.051 0.000 1.158 229 K CA -0.248 56.082 56.287 0.071 0.000 1.068 229 K CB 0.904 33.473 32.500 0.116 0.000 1.324 229 K HN 0.065 nan 8.250 nan 0.000 0.552 230 E N 3.996 124.204 120.200 0.015 0.000 2.165 230 E HA 0.332 4.714 4.350 0.054 0.000 0.266 230 E C -2.212 174.326 176.600 -0.102 0.000 0.889 230 E CA -1.772 54.647 56.400 0.033 0.000 0.756 230 E CB 1.961 31.773 29.700 0.187 0.000 1.131 230 E HN 0.494 nan 8.360 nan 0.000 0.411 231 P HA 0.091 nan 4.420 nan 0.000 0.274 231 P C 0.446 177.650 177.300 -0.160 0.000 1.231 231 P CA -0.327 62.653 63.100 -0.200 0.000 0.790 231 P CB 0.815 32.236 31.700 -0.465 0.000 0.951 232 F N 1.039 120.796 119.950 -0.321 0.000 2.163 232 F HA 0.077 4.639 4.527 0.058 0.000 0.297 232 F C 0.610 176.126 175.800 -0.472 0.000 1.094 232 F CA 0.809 58.529 58.000 -0.467 0.000 1.290 232 F CB -0.095 38.499 39.000 -0.678 0.000 1.017 232 F HN 0.043 nan 8.300 nan 0.000 0.483 233 F N 0.530 120.434 119.950 -0.076 0.000 2.293 233 F HA 0.199 4.756 4.527 0.051 0.000 0.370 233 F C -0.760 175.049 175.800 0.015 0.000 1.090 233 F CA -1.089 56.869 58.000 -0.070 0.000 1.133 233 F CB -0.279 38.775 39.000 0.089 0.000 1.360 233 F HN -0.159 nan 8.300 nan 0.000 0.489 234 Y N 2.938 123.201 120.300 -0.061 0.000 2.802 234 Y HA 0.584 5.166 4.550 0.053 0.000 0.330 234 Y C 0.447 176.315 175.900 -0.053 0.000 1.193 234 Y CA -1.323 56.687 58.100 -0.150 0.000 1.427 234 Y CB 0.225 38.537 38.460 -0.247 0.000 1.357 234 Y HN 0.553 nan 8.280 nan 0.000 0.501 235 G N 2.695 111.482 108.800 -0.022 0.000 2.377 235 G HA2 0.139 4.132 3.960 0.054 0.000 0.299 235 G HA3 0.139 4.132 3.960 0.054 0.000 0.299 235 G C 0.257 175.066 174.900 -0.152 0.000 1.150 235 G CA -0.344 44.674 45.100 -0.136 0.000 0.847 235 G HN 0.697 nan 8.290 nan 0.000 0.501 236 H N 0.254 119.232 119.070 -0.153 0.000 2.436 236 H HA 0.059 4.647 4.556 0.054 0.000 0.294 236 H C 0.592 175.883 175.328 -0.061 0.000 1.048 236 H CA 1.361 57.329 56.048 -0.134 0.000 1.353 236 H CB 0.543 30.234 29.762 -0.117 0.000 1.414 236 H HN 0.726 nan 8.280 nan 0.000 0.536 237 D N -1.634 118.809 120.400 0.072 0.000 2.643 237 D HA 0.013 4.686 4.640 0.054 0.000 0.283 237 D C 0.513 176.827 176.300 0.023 0.000 1.242 237 D CA -0.668 53.344 54.000 0.020 0.000 0.863 237 D CB 0.453 41.247 40.800 -0.009 0.000 1.382 237 D HN -0.264 nan 8.370 nan 0.000 0.444 238 N N -0.232 118.475 118.700 0.011 0.000 2.132 238 N HA -0.189 4.584 4.740 0.054 0.000 0.191 238 N C 1.448 177.054 175.510 0.160 0.000 1.015 238 N CA 1.483 54.569 53.050 0.059 0.000 0.864 238 N CB -0.618 37.904 38.487 0.059 0.000 1.006 238 N HN 0.483 nan 8.380 nan 0.000 0.430 239 H N -1.531 117.532 119.070 -0.012 0.000 2.403 239 H HA -0.038 4.550 4.556 0.054 0.000 0.298 239 H C 1.130 176.450 175.328 -0.012 0.000 1.059 239 H CA 0.790 56.832 56.048 -0.010 0.000 1.363 239 H CB 0.208 29.970 29.762 -0.001 0.000 1.410 239 H HN 0.201 nan 8.280 nan 0.000 0.528 240 D N 0.496 120.965 120.400 0.116 0.000 2.183 240 D HA -0.137 4.535 4.640 0.054 0.000 0.203 240 D C 2.266 178.566 176.300 0.000 0.000 0.969 240 D CA 0.627 54.647 54.000 0.034 0.000 0.842 240 D CB 0.145 40.950 40.800 0.008 0.000 0.957 240 D HN 0.118 nan 8.370 nan 0.000 0.484 241 Q N -0.117 119.695 119.800 0.021 0.000 2.096 241 Q HA -0.109 4.263 4.340 0.054 0.000 0.204 241 Q C 1.964 177.948 176.000 -0.027 0.000 0.982 241 Q CA 1.103 56.919 55.803 0.021 0.000 0.850 241 Q CB -0.615 28.142 28.738 0.031 0.000 0.901 241 Q HN 0.363 nan 8.270 nan 0.000 0.422 242 L N -0.771 120.434 121.223 -0.030 0.000 2.093 242 L HA -0.071 4.301 4.340 0.054 0.000 0.208 242 L C 2.082 178.928 176.870 -0.041 0.000 1.085 242 L CA 1.260 56.069 54.840 -0.052 0.000 0.755 242 L CB -0.620 41.412 42.059 -0.045 0.000 0.904 242 L HN 0.131 nan 8.230 nan 0.000 0.435 243 V N -0.220 119.677 119.914 -0.029 0.000 2.287 243 V HA -0.296 3.856 4.120 0.054 0.000 0.248 243 V C 2.701 178.738 176.094 -0.095 0.000 1.053 243 V CA 1.684 63.958 62.300 -0.044 0.000 1.027 243 V CB -0.760 31.051 31.823 -0.020 0.000 0.646 243 V HN 0.401 nan 8.190 nan 0.000 0.447 244 K N -0.312 120.048 120.400 -0.067 0.000 2.063 244 K HA -0.126 4.226 4.320 0.054 0.000 0.208 244 K C 2.006 178.578 176.600 -0.046 0.000 1.048 244 K CA 1.489 57.756 56.287 -0.033 0.000 0.928 244 K CB -0.623 31.899 32.500 0.038 0.000 0.713 244 K HN 0.375 nan 8.250 nan 0.000 0.442 245 I N 1.264 121.710 120.570 -0.206 0.000 2.226 245 I HA -0.221 3.981 4.170 0.054 0.000 0.245 245 I C 2.376 178.457 176.117 -0.060 0.000 1.100 245 I CA 1.307 62.387 61.300 -0.366 0.000 1.374 245 I CB -0.569 37.177 38.000 -0.422 0.000 1.057 245 I HN 0.072 nan 8.210 nan 0.000 0.413 246 A N -0.003 122.826 122.820 0.016 0.000 1.933 246 A HA -0.200 4.152 4.320 0.054 0.000 0.218 246 A C 2.204 179.779 177.584 -0.015 0.000 1.175 246 A CA 1.438 53.536 52.037 0.102 0.000 0.628 246 A CB -0.522 18.532 19.000 0.089 0.000 0.814 246 A HN 0.372 nan 8.150 nan 0.000 0.444 247 K N -0.599 119.686 120.400 -0.192 0.000 2.555 247 K HA 0.092 4.445 4.320 0.054 0.000 0.193 247 K C 1.152 177.732 176.600 -0.033 0.000 1.032 247 K CA 0.721 56.851 56.287 -0.263 0.000 1.004 247 K CB 0.055 32.358 32.500 -0.329 0.000 0.804 247 K HN 0.387 nan 8.250 nan 0.000 0.496 248 V N 0.283 120.229 119.914 0.053 0.000 2.939 248 V HA -0.043 4.109 4.120 0.054 0.000 0.228 248 V C 1.752 177.850 176.094 0.007 0.000 1.162 248 V CA 0.390 62.757 62.300 0.110 0.000 1.222 248 V CB -0.076 31.947 31.823 0.333 0.000 1.053 248 V HN 0.147 nan 8.190 nan 0.000 0.504 249 L N 0.742 121.984 121.223 0.033 0.000 2.376 249 L HA 0.298 4.671 4.340 0.054 0.000 0.219 249 L C 1.102 178.073 176.870 0.169 0.000 1.133 249 L CA 1.055 55.905 54.840 0.017 0.000 0.816 249 L CB -0.943 41.012 42.059 -0.173 0.000 0.933 249 L HN 0.628 nan 8.230 nan 0.000 0.449 250 G N -0.214 108.702 108.800 0.195 0.000 2.690 250 G HA2 -0.234 3.758 3.960 0.054 0.000 0.686 250 G HA3 -0.234 3.758 3.960 0.054 0.000 0.686 250 G C 0.544 175.573 174.900 0.214 0.000 1.277 250 G CA -0.178 45.032 45.100 0.184 0.000 0.799 250 G HN 0.168 nan 8.290 nan 0.000 0.613 251 T N -1.955 112.684 114.554 0.142 0.000 2.942 251 T HA 0.018 4.401 4.350 0.054 0.000 0.265 251 T C 1.573 176.271 174.700 -0.003 0.000 1.062 251 T CA 1.937 64.074 62.100 0.062 0.000 1.139 251 T CB -0.051 68.852 68.868 0.058 0.000 0.883 251 T HN 0.498 nan 8.240 nan 0.000 0.468 252 D N 2.002 122.420 120.400 0.031 0.000 2.104 252 D HA -0.042 4.630 4.640 0.054 0.000 0.194 252 D C 2.447 178.753 176.300 0.009 0.000 0.994 252 D CA 1.551 55.562 54.000 0.018 0.000 0.830 252 D CB -0.853 39.968 40.800 0.036 0.000 0.959 252 D HN 0.568 nan 8.370 nan 0.000 0.452 253 G N 0.974 109.809 108.800 0.058 0.000 2.432 253 G HA2 -0.217 3.775 3.960 0.054 0.000 0.219 253 G HA3 -0.217 3.775 3.960 0.054 0.000 0.219 253 G C 1.628 176.409 174.900 -0.198 0.000 1.135 253 G CA 0.461 45.620 45.100 0.099 0.000 0.767 253 G HN 0.215 nan 8.290 nan 0.000 0.550 254 L N 1.048 121.925 121.223 -0.577 0.000 2.056 254 L HA 0.026 4.398 4.340 0.054 0.000 0.207 254 L C 2.285 179.028 176.870 -0.212 0.000 1.078 254 L CA 1.956 56.352 54.840 -0.740 0.000 0.749 254 L CB -0.979 40.706 42.059 -0.622 0.000 0.901 254 L HN 0.290 nan 8.230 nan 0.000 0.433 255 N N -1.065 117.560 118.700 -0.124 0.000 2.069 255 N HA -0.220 4.552 4.740 0.054 0.000 0.191 255 N C 1.932 177.427 175.510 -0.025 0.000 1.031 255 N CA 1.535 54.550 53.050 -0.057 0.000 0.852 255 N CB -0.267 38.197 38.487 -0.039 0.000 1.018 255 N HN 0.394 nan 8.380 nan 0.000 0.423 256 V N 0.602 120.519 119.914 0.004 0.000 2.427 256 V HA -0.239 3.914 4.120 0.054 0.000 0.248 256 V C 1.945 178.080 176.094 0.068 0.000 1.051 256 V CA 1.520 63.838 62.300 0.030 0.000 1.048 256 V CB -0.725 31.127 31.823 0.048 0.000 0.666 256 V HN 0.350 nan 8.190 nan 0.000 0.456 257 Y N 0.836 121.127 120.300 -0.015 0.000 2.145 257 Y HA -0.172 4.411 4.550 0.055 0.000 0.286 257 Y C 2.081 178.053 175.900 0.120 0.000 1.145 257 Y CA 2.325 60.471 58.100 0.076 0.000 1.148 257 Y CB -0.444 38.055 38.460 0.064 0.000 0.981 257 Y HN 0.305 nan 8.280 nan 0.000 0.507 258 L N 0.200 121.347 121.223 -0.128 0.000 2.093 258 L HA -0.227 4.145 4.340 0.054 0.000 0.208 258 L C 2.068 178.863 176.870 -0.126 0.000 1.085 258 L CA 1.301 56.024 54.840 -0.194 0.000 0.755 258 L CB -0.595 41.400 42.059 -0.106 0.000 0.904 258 L HN 0.275 nan 8.230 nan 0.000 0.435 259 N N 0.206 118.852 118.700 -0.090 0.000 2.250 259 N HA -0.162 4.610 4.740 0.054 0.000 0.181 259 N C 1.728 177.169 175.510 -0.115 0.000 1.017 259 N CA 0.872 53.874 53.050 -0.080 0.000 0.866 259 N CB -0.138 38.314 38.487 -0.057 0.000 0.985 259 N HN 0.315 nan 8.380 nan 0.000 0.429 260 K N 0.475 120.774 120.400 -0.168 0.000 2.074 260 K HA -0.152 4.201 4.320 0.054 0.000 0.209 260 K C 0.842 177.173 176.600 -0.449 0.000 1.048 260 K CA 1.407 57.500 56.287 -0.324 0.000 0.926 260 K CB -0.125 32.123 32.500 -0.421 0.000 0.713 260 K HN 0.226 nan 8.250 nan 0.000 0.444 261 Y N 0.032 120.252 120.300 -0.133 0.000 2.457 261 Y HA 0.271 4.852 4.550 0.051 0.000 0.263 261 Y C -0.047 175.794 175.900 -0.098 0.000 1.164 261 Y CA -0.219 57.814 58.100 -0.112 0.000 1.274 261 Y CB 0.512 38.876 38.460 -0.160 0.000 1.097 261 Y HN 0.008 nan 8.280 nan 0.000 0.523 262 R N 0.060 120.553 120.500 -0.012 0.000 3.531 262 R HA -0.162 4.210 4.340 0.054 0.000 0.280 262 R C -1.000 175.288 176.300 -0.020 0.000 1.130 262 R CA 0.191 56.279 56.100 -0.020 0.000 0.757 262 R CB -2.281 28.013 30.300 -0.010 0.000 1.218 262 R HN 0.144 nan 8.270 nan 0.000 0.454 263 I N 1.521 122.067 120.570 -0.040 0.000 2.441 263 I HA 0.148 4.350 4.170 0.054 0.000 0.287 263 I C 0.887 176.972 176.117 -0.052 0.000 1.049 263 I CA 0.055 61.322 61.300 -0.055 0.000 1.381 263 I CB 0.944 38.882 38.000 -0.103 0.000 1.409 263 I HN 0.011 nan 8.210 nan 0.000 0.523 264 E N 5.292 125.468 120.200 -0.040 0.000 2.151 264 E HA 0.396 4.779 4.350 0.054 0.000 0.275 264 E C -0.692 175.884 176.600 -0.040 0.000 0.936 264 E CA -1.058 55.320 56.400 -0.038 0.000 0.777 264 E CB 2.540 32.224 29.700 -0.027 0.000 1.108 264 E HN 0.299 nan 8.360 nan 0.000 0.401 265 L N 2.484 123.678 121.223 -0.048 0.000 2.418 265 L HA 0.145 4.517 4.340 0.054 0.000 0.265 265 L C 0.074 176.913 176.870 -0.051 0.000 1.143 265 L CA -0.040 54.764 54.840 -0.059 0.000 0.809 265 L CB 0.563 42.579 42.059 -0.071 0.000 1.124 265 L HN 0.305 nan 8.230 nan 0.000 0.456 266 D N 4.009 124.373 120.400 -0.061 0.000 2.424 266 D HA 0.080 4.753 4.640 0.054 0.000 0.244 266 D C -1.588 174.688 176.300 -0.041 0.000 1.134 266 D CA -1.149 52.829 54.000 -0.038 0.000 0.881 266 D CB 0.795 41.582 40.800 -0.022 0.000 1.191 266 D HN 0.331 nan 8.370 nan 0.000 0.445 267 P HA -0.185 nan 4.420 nan 0.000 0.219 267 P C 1.292 178.587 177.300 -0.007 0.000 1.146 267 P CA 1.154 64.245 63.100 -0.014 0.000 0.808 267 P CB 0.348 32.045 31.700 -0.005 0.000 0.779 268 Q N -0.243 119.564 119.800 0.011 0.000 2.050 268 Q HA -0.176 4.196 4.340 0.054 0.000 0.202 268 Q C 1.930 177.935 176.000 0.009 0.000 0.980 268 Q CA 1.541 57.369 55.803 0.042 0.000 0.840 268 Q CB -1.332 27.471 28.738 0.107 0.000 0.898 268 Q HN 0.106 nan 8.270 nan 0.000 0.424 269 L N 0.680 121.842 121.223 -0.101 0.000 2.044 269 L HA -0.044 4.328 4.340 0.054 0.000 0.205 269 L C 2.211 179.006 176.870 -0.125 0.000 1.075 269 L CA 2.255 56.940 54.840 -0.259 0.000 0.747 269 L CB -0.970 40.772 42.059 -0.528 0.000 0.903 269 L HN 0.484 nan 8.230 nan 0.000 0.435 270 E N -0.549 119.598 120.200 -0.088 0.000 2.085 270 E HA -0.266 4.116 4.350 0.054 0.000 0.194 270 E C 2.020 178.603 176.600 -0.028 0.000 0.994 270 E CA 1.309 57.677 56.400 -0.053 0.000 0.801 270 E CB -0.087 29.586 29.700 -0.045 0.000 0.743 270 E HN 0.611 nan 8.360 nan 0.000 0.453 271 A N 0.791 123.600 122.820 -0.019 0.000 1.902 271 A HA -0.160 4.192 4.320 0.054 0.000 0.217 271 A C 2.086 179.678 177.584 0.012 0.000 1.181 271 A CA 0.995 53.030 52.037 -0.003 0.000 0.623 271 A CB -0.547 18.455 19.000 0.004 0.000 0.818 271 A HN 0.311 nan 8.150 nan 0.000 0.443 272 L N -0.185 121.048 121.223 0.016 0.000 2.017 272 L HA -0.121 4.252 4.340 0.054 0.000 0.208 272 L C 2.577 179.482 176.870 0.058 0.000 1.073 272 L CA 1.661 56.525 54.840 0.040 0.000 0.745 272 L CB -0.685 41.404 42.059 0.050 0.000 0.894 272 L HN 0.197 nan 8.230 nan 0.000 0.432 273 V N -0.391 119.546 119.914 0.039 0.000 2.287 273 V HA -0.085 4.067 4.120 0.054 0.000 0.248 273 V C 1.790 177.988 176.094 0.174 0.000 1.053 273 V CA 1.300 63.651 62.300 0.084 0.000 1.027 273 V CB -1.514 30.329 31.823 0.033 0.000 0.646 273 V HN 0.739 nan 8.190 nan 0.000 0.447 274 G N -0.222 108.615 108.800 0.061 0.000 2.552 274 G HA2 -0.321 3.671 3.960 0.054 0.000 0.265 274 G HA3 -0.321 3.671 3.960 0.054 0.000 0.265 274 G C -0.010 174.818 174.900 -0.121 0.000 1.234 274 G CA 0.505 45.581 45.100 -0.040 0.000 0.944 274 G HN 0.592 nan 8.290 nan 0.000 0.568 275 R N 0.536 120.814 120.500 -0.370 0.000 2.532 275 R HA 0.570 4.942 4.340 0.054 0.000 0.297 275 R C -1.139 174.813 176.300 -0.580 0.000 0.984 275 R CA -0.643 55.274 56.100 -0.306 0.000 0.884 275 R CB 0.940 31.137 30.300 -0.173 0.000 1.182 275 R HN 0.790 nan 8.270 nan 0.000 0.442 276 H N 0.796 119.869 119.070 0.006 0.000 2.894 276 H HA 0.259 4.847 4.556 0.054 0.000 0.367 276 H C -0.591 174.744 175.328 0.012 0.000 1.144 276 H CA -0.724 55.329 56.048 0.009 0.000 1.180 276 H CB 2.306 32.079 29.762 0.018 0.000 1.758 276 H HN 0.465 nan 8.280 nan 0.000 0.541 277 S N 1.001 116.770 115.700 0.114 0.000 2.645 277 S HA 0.203 4.705 4.470 0.054 0.000 0.266 277 S C 0.619 175.253 174.600 0.057 0.000 1.258 277 S CA -0.750 57.488 58.200 0.063 0.000 0.990 277 S CB 1.209 64.425 63.200 0.026 0.000 0.967 277 S HN 0.404 nan 8.310 nan 0.000 0.556 278 R N 1.442 121.956 120.500 0.024 0.000 2.389 278 R HA 0.131 4.503 4.340 0.054 0.000 0.295 278 R C -0.314 175.943 176.300 -0.071 0.000 1.075 278 R CA -0.017 56.072 56.100 -0.019 0.000 1.005 278 R CB 0.340 30.622 30.300 -0.030 0.000 0.987 278 R HN 0.468 nan 8.270 nan 0.000 0.452 279 K N 6.645 126.977 120.400 -0.113 0.000 2.268 279 K HA 0.278 4.630 4.320 0.054 0.000 0.276 279 K C -2.296 174.156 176.600 -0.245 0.000 1.080 279 K CA -1.955 54.234 56.287 -0.164 0.000 0.910 279 K CB 1.050 33.457 32.500 -0.156 0.000 1.163 279 K HN 0.351 nan 8.250 nan 0.000 0.465 280 P HA -0.101 nan 4.420 nan 0.000 0.265 280 P C -0.241 177.021 177.300 -0.064 0.000 1.187 280 P CA 0.125 63.121 63.100 -0.173 0.000 0.766 280 P CB 0.352 32.011 31.700 -0.067 0.000 0.820 281 W N 1.900 123.332 121.300 0.219 0.000 2.350 281 W HA -0.128 4.567 4.660 0.058 0.000 0.289 281 W C 1.827 178.530 176.519 0.306 0.000 1.215 281 W CA 0.155 57.724 57.345 0.373 0.000 1.236 281 W CB -0.714 28.942 29.460 0.327 0.000 1.130 281 W HN 0.351 nan 8.180 nan 0.000 0.541 282 L N 0.372 121.811 121.223 0.359 0.000 2.456 282 L HA -0.135 4.237 4.340 0.054 0.000 0.224 282 L C 1.951 178.855 176.870 0.056 0.000 1.148 282 L CA 0.924 55.900 54.840 0.226 0.000 0.825 282 L CB -0.498 41.654 42.059 0.156 0.000 0.937 282 L HN -0.080 nan 8.230 nan 0.000 0.450 283 K N -0.464 119.866 120.400 -0.116 0.000 2.504 283 K HA -0.043 4.309 4.320 0.054 0.000 0.195 283 K C 1.050 177.338 176.600 -0.520 0.000 1.036 283 K CA 0.889 56.964 56.287 -0.355 0.000 0.984 283 K CB 0.067 32.255 32.500 -0.519 0.000 0.788 283 K HN 0.172 nan 8.250 nan 0.000 0.488 284 F N -0.136 119.686 119.950 -0.215 0.000 2.693 284 F HA 0.241 4.800 4.527 0.054 0.000 0.303 284 F C 0.709 176.401 175.800 -0.179 0.000 1.097 284 F CA -0.528 57.233 58.000 -0.398 0.000 1.330 284 F CB 0.046 38.389 39.000 -1.095 0.000 1.067 284 F HN -0.052 nan 8.300 nan 0.000 0.565 285 M N 2.197 121.865 119.600 0.114 0.000 2.235 285 M HA 0.286 4.798 4.480 0.054 0.000 0.351 285 M C -0.643 175.718 176.300 0.101 0.000 1.178 285 M CA 0.016 55.425 55.300 0.181 0.000 1.143 285 M CB 0.536 33.241 32.600 0.176 0.000 1.530 285 M HN 0.265 nan 8.290 nan 0.000 0.461 286 N N 3.091 121.859 118.700 0.112 0.000 3.364 286 N HA 0.511 5.283 4.740 0.054 0.000 0.294 286 N C -0.407 175.155 175.510 0.088 0.000 1.562 286 N CA -0.317 52.780 53.050 0.079 0.000 0.862 286 N CB 0.525 39.051 38.487 0.064 0.000 1.691 286 N HN 0.505 nan 8.380 nan 0.000 0.572 287 A N -0.789 122.074 122.820 0.072 0.000 2.015 287 A HA -0.059 4.293 4.320 0.054 0.000 0.219 287 A C 0.772 178.417 177.584 0.101 0.000 1.163 287 A CA 1.707 53.790 52.037 0.076 0.000 0.646 287 A CB -0.984 18.046 19.000 0.050 0.000 0.806 287 A HN 0.709 nan 8.150 nan 0.000 0.448 288 D N -0.353 120.107 120.400 0.099 0.000 2.317 288 D HA -0.068 4.605 4.640 0.054 0.000 0.211 288 D C 1.172 177.574 176.300 0.170 0.000 0.966 288 D CA 1.351 55.422 54.000 0.119 0.000 0.876 288 D CB -0.061 40.791 40.800 0.087 0.000 0.927 288 D HN 0.794 nan 8.370 nan 0.000 0.519 289 N N -1.087 117.700 118.700 0.145 0.000 2.118 289 N HA -0.046 4.726 4.740 0.054 0.000 0.226 289 N C 1.104 176.620 175.510 0.010 0.000 1.305 289 N CA -0.113 52.971 53.050 0.058 0.000 0.890 289 N CB -0.359 38.176 38.487 0.081 0.000 1.118 289 N HN -0.044 nan 8.380 nan 0.000 0.511 290 Q N 0.748 120.616 119.800 0.113 0.000 2.217 290 Q HA -0.285 4.088 4.340 0.054 0.000 0.209 290 Q C 1.150 177.198 176.000 0.081 0.000 0.988 290 Q CA 2.241 58.103 55.803 0.100 0.000 0.878 290 Q CB -0.332 28.474 28.738 0.113 0.000 0.909 290 Q HN 0.898 nan 8.270 nan 0.000 0.424 291 H N -2.353 116.732 119.070 0.025 0.000 2.555 291 H HA 0.088 4.677 4.556 0.055 0.000 0.269 291 H C 1.184 176.515 175.328 0.006 0.000 0.988 291 H CA 0.762 56.820 56.048 0.017 0.000 1.178 291 H CB 0.121 29.893 29.762 0.017 0.000 1.373 291 H HN 0.254 nan 8.280 nan 0.000 0.588 292 L N 0.074 121.049 121.223 -0.414 0.000 2.701 292 L HA 0.276 4.648 4.340 0.054 0.000 0.238 292 L C -0.138 176.593 176.870 -0.231 0.000 1.106 292 L CA -0.325 54.314 54.840 -0.335 0.000 0.898 292 L CB 1.005 42.782 42.059 -0.470 0.000 1.188 292 L HN 0.044 nan 8.230 nan 0.000 0.508 293 V N 0.895 120.701 119.914 -0.180 0.000 2.465 293 V HA 0.499 4.651 4.120 0.054 0.000 0.279 293 V C 0.267 176.339 176.094 -0.037 0.000 1.045 293 V CA -0.224 61.990 62.300 -0.143 0.000 0.938 293 V CB 1.236 33.038 31.823 -0.035 0.000 0.986 293 V HN 0.403 nan 8.190 nan 0.000 0.467 294 S N 4.138 119.824 115.700 -0.022 0.000 2.638 294 S HA 0.596 5.099 4.470 0.054 0.000 0.274 294 S C -2.468 172.159 174.600 0.045 0.000 1.157 294 S CA -1.379 56.843 58.200 0.035 0.000 0.826 294 S CB 2.048 65.288 63.200 0.067 0.000 1.139 294 S HN 0.343 nan 8.310 nan 0.000 0.474 295 P HA -0.066 nan 4.420 nan 0.000 0.216 295 P C 1.200 178.557 177.300 0.096 0.000 1.150 295 P CA 1.199 64.347 63.100 0.081 0.000 0.837 295 P CB 0.107 31.854 31.700 0.078 0.000 0.786 296 E N -0.501 119.775 120.200 0.127 0.000 2.046 296 E HA -0.087 4.295 4.350 0.054 0.000 0.190 296 E C 2.136 178.782 176.600 0.077 0.000 0.982 296 E CA 1.280 57.811 56.400 0.219 0.000 0.800 296 E CB -0.979 28.891 29.700 0.284 0.000 0.756 296 E HN 0.107 nan 8.360 nan 0.000 0.449 297 A N 2.111 124.919 122.820 -0.020 0.000 1.873 297 A HA -0.214 4.139 4.320 0.054 0.000 0.218 297 A C 2.215 179.641 177.584 -0.264 0.000 1.193 297 A CA 1.567 53.399 52.037 -0.342 0.000 0.629 297 A CB -0.655 18.224 19.000 -0.201 0.000 0.826 297 A HN 0.154 nan 8.150 nan 0.000 0.447 298 I N 0.100 120.564 120.570 -0.176 0.000 2.226 298 I HA -0.215 3.988 4.170 0.054 0.000 0.245 298 I C 2.146 178.170 176.117 -0.155 0.000 1.100 298 I CA 2.228 63.426 61.300 -0.170 0.000 1.374 298 I CB -1.516 36.508 38.000 0.040 0.000 1.057 298 I HN 0.455 nan 8.210 nan 0.000 0.413 299 D N 0.358 120.739 120.400 -0.032 0.000 2.149 299 D HA -0.230 4.442 4.640 0.054 0.000 0.201 299 D C 2.150 178.403 176.300 -0.079 0.000 0.972 299 D CA 0.805 54.833 54.000 0.047 0.000 0.835 299 D CB -0.071 40.856 40.800 0.211 0.000 0.966 299 D HN 0.167 nan 8.370 nan 0.000 0.476 300 F N 0.815 120.465 119.950 -0.500 0.000 2.075 300 F HA -0.098 4.455 4.527 0.044 0.000 0.297 300 F C 1.956 177.451 175.800 -0.509 0.000 1.113 300 F CA 1.083 58.611 58.000 -0.788 0.000 1.218 300 F CB -0.935 37.354 39.000 -1.184 0.000 0.984 300 F HN 0.084 nan 8.300 nan 0.000 0.472 301 L N 0.980 121.811 121.223 -0.653 0.000 2.043 301 L HA -0.256 4.117 4.340 0.054 0.000 0.212 301 L C 2.005 178.436 176.870 -0.731 0.000 1.075 301 L CA 2.621 57.013 54.840 -0.746 0.000 0.752 301 L CB -1.363 40.199 42.059 -0.829 0.000 0.891 301 L HN 0.324 nan 8.230 nan 0.000 0.432 302 D N -0.708 119.373 120.400 -0.532 0.000 2.144 302 D HA -0.211 4.461 4.640 0.054 0.000 0.199 302 D C 1.957 178.220 176.300 -0.061 0.000 0.984 302 D CA 1.511 55.426 54.000 -0.141 0.000 0.834 302 D CB -0.019 40.853 40.800 0.121 0.000 0.955 302 D HN 0.423 nan 8.370 nan 0.000 0.465 303 K N -0.567 119.745 120.400 -0.147 0.000 2.432 303 K HA 0.082 4.435 4.320 0.054 0.000 0.196 303 K C 1.807 178.322 176.600 -0.142 0.000 1.038 303 K CA 0.185 56.425 56.287 -0.078 0.000 0.986 303 K CB 0.383 32.874 32.500 -0.016 0.000 0.782 303 K HN 0.270 nan 8.250 nan 0.000 0.485 304 L N 0.262 121.294 121.223 -0.318 0.000 2.221 304 L HA 0.063 4.435 4.340 0.054 0.000 0.202 304 L C 0.959 177.701 176.870 -0.214 0.000 1.074 304 L CA 0.348 54.999 54.840 -0.315 0.000 0.795 304 L CB 0.121 41.840 42.059 -0.566 0.000 0.960 304 L HN 0.096 nan 8.230 nan 0.000 0.458 305 L N 2.312 123.364 121.223 -0.285 0.000 2.466 305 L HA 0.201 4.574 4.340 0.054 0.000 0.248 305 L C -0.322 176.606 176.870 0.097 0.000 1.240 305 L CA -0.033 54.614 54.840 -0.322 0.000 1.180 305 L CB -0.337 41.480 42.059 -0.404 0.000 1.413 305 L HN 0.163 nan 8.230 nan 0.000 0.406 306 R N 0.678 121.327 120.500 0.250 0.000 2.562 306 R HA 0.227 4.599 4.340 0.054 0.000 0.298 306 R C 0.359 176.787 176.300 0.214 0.000 0.961 306 R CA -0.684 55.545 56.100 0.215 0.000 0.881 306 R CB 1.493 31.888 30.300 0.159 0.000 1.159 306 R HN 0.237 nan 8.270 nan 0.000 0.450 307 Y N 0.311 120.649 120.300 0.063 0.000 2.040 307 Y HA -0.263 4.319 4.550 0.055 0.000 0.275 307 Y C 1.261 176.751 175.900 -0.683 0.000 1.171 307 Y CA 1.345 59.194 58.100 -0.417 0.000 1.123 307 Y CB 0.035 38.220 38.460 -0.458 0.000 0.963 307 Y HN 0.457 nan 8.280 nan 0.000 0.493 308 D N 0.424 120.744 120.400 -0.133 0.000 2.363 308 D HA -0.079 4.593 4.640 0.054 0.000 0.263 308 D C 1.199 177.586 176.300 0.145 0.000 1.258 308 D CA 0.100 54.182 54.000 0.137 0.000 0.907 308 D CB 0.164 41.146 40.800 0.303 0.000 1.107 308 D HN 0.444 nan 8.370 nan 0.000 0.495 309 H N 3.031 122.158 119.070 0.096 0.000 2.457 309 H HA -0.131 4.457 4.556 0.054 0.000 0.297 309 H C 0.788 176.192 175.328 0.126 0.000 1.092 309 H CA 1.001 57.105 56.048 0.093 0.000 1.309 309 H CB -0.023 29.773 29.762 0.056 0.000 1.382 309 H HN 0.545 nan 8.280 nan 0.000 0.535 310 Q N 0.412 120.043 119.800 -0.282 0.000 2.435 310 Q HA -0.044 4.328 4.340 0.054 0.000 0.207 310 Q C 1.779 177.782 176.000 0.004 0.000 0.956 310 Q CA 0.822 56.544 55.803 -0.134 0.000 0.917 310 Q CB 0.311 28.977 28.738 -0.120 0.000 0.997 310 Q HN 0.694 nan 8.270 nan 0.000 0.497 311 E N 0.745 120.974 120.200 0.048 0.000 2.472 311 E HA 0.017 4.399 4.350 0.054 0.000 0.196 311 E C -0.064 176.583 176.600 0.079 0.000 1.033 311 E CA -0.215 56.230 56.400 0.075 0.000 0.886 311 E CB 0.522 30.284 29.700 0.103 0.000 0.944 311 E HN 0.133 nan 8.360 nan 0.000 0.492 312 R N 0.688 121.239 120.500 0.084 0.000 2.582 312 R HA 0.276 4.649 4.340 0.054 0.000 0.271 312 R C 0.060 176.399 176.300 0.064 0.000 1.078 312 R CA -0.470 55.675 56.100 0.076 0.000 1.127 312 R CB 0.849 31.212 30.300 0.104 0.000 1.038 312 R HN 0.111 nan 8.270 nan 0.000 0.500 313 L N 1.798 123.050 121.223 0.048 0.000 2.514 313 L HA 0.017 4.389 4.340 0.054 0.000 0.280 313 L C 1.090 178.008 176.870 0.081 0.000 1.223 313 L CA 0.161 55.043 54.840 0.070 0.000 0.864 313 L CB 0.191 42.301 42.059 0.086 0.000 1.118 313 L HN 0.768 nan 8.230 nan 0.000 0.494 314 T N -0.497 114.108 114.554 0.086 0.000 2.849 314 T HA 0.378 4.760 4.350 0.054 0.000 0.284 314 T C 1.134 175.898 174.700 0.107 0.000 1.004 314 T CA -0.281 61.880 62.100 0.102 0.000 1.021 314 T CB 1.617 70.524 68.868 0.065 0.000 1.013 314 T HN 0.639 nan 8.240 nan 0.000 0.527 315 A N 0.899 123.802 122.820 0.139 0.000 1.978 315 A HA 0.005 4.358 4.320 0.054 0.000 0.220 315 A C 2.104 179.686 177.584 -0.005 0.000 1.170 315 A CA 1.449 53.517 52.037 0.051 0.000 0.636 315 A CB -0.955 18.046 19.000 0.002 0.000 0.810 315 A HN 0.811 nan 8.150 nan 0.000 0.448 316 L N -0.161 121.083 121.223 0.036 0.000 2.044 316 L HA -0.089 4.283 4.340 0.054 0.000 0.205 316 L C 2.231 179.115 176.870 0.023 0.000 1.075 316 L CA 2.251 57.098 54.840 0.012 0.000 0.747 316 L CB -0.614 41.466 42.059 0.036 0.000 0.903 316 L HN 0.492 nan 8.230 nan 0.000 0.435 317 E N -0.486 119.746 120.200 0.052 0.000 2.097 317 E HA -0.277 4.105 4.350 0.054 0.000 0.196 317 E C 2.112 178.798 176.600 0.142 0.000 1.000 317 E CA 1.252 57.704 56.400 0.088 0.000 0.804 317 E CB -0.293 29.463 29.700 0.094 0.000 0.740 317 E HN 0.656 nan 8.360 nan 0.000 0.454 318 A N 0.791 123.700 122.820 0.148 0.000 1.930 318 A HA -0.151 4.201 4.320 0.054 0.000 0.217 318 A C 2.094 179.729 177.584 0.085 0.000 1.175 318 A CA 1.177 53.371 52.037 0.262 0.000 0.627 318 A CB -0.374 18.809 19.000 0.306 0.000 0.815 318 A HN 0.154 nan 8.150 nan 0.000 0.443 319 M N 0.059 119.601 119.600 -0.097 0.000 2.374 319 M HA -0.098 4.414 4.480 0.054 0.000 0.264 319 M C 1.883 178.255 176.300 0.121 0.000 1.067 319 M CA 1.677 56.856 55.300 -0.201 0.000 1.103 319 M CB -0.351 32.078 32.600 -0.286 0.000 1.402 319 M HN 0.650 nan 8.290 nan 0.000 0.444 320 T N -3.630 111.008 114.554 0.140 0.000 3.107 320 T HA 0.008 4.390 4.350 0.054 0.000 0.249 320 T C 0.577 175.387 174.700 0.183 0.000 1.096 320 T CA -0.225 61.964 62.100 0.148 0.000 1.012 320 T CB -0.443 68.481 68.868 0.093 0.000 0.977 320 T HN 0.307 nan 8.240 nan 0.000 0.527 321 H N 2.598 121.787 119.070 0.198 0.000 2.886 321 H HA 0.135 4.713 4.556 0.036 0.000 0.329 321 H C -1.774 173.617 175.328 0.105 0.000 1.044 321 H CA -1.538 54.610 56.048 0.165 0.000 1.456 321 H CB 1.559 31.429 29.762 0.181 0.000 1.464 321 H HN -0.031 nan 8.280 nan 0.000 0.573 322 P HA -0.244 nan 4.420 nan 0.000 0.218 322 P C 1.124 178.408 177.300 -0.027 0.000 1.147 322 P CA 1.300 64.309 63.100 -0.150 0.000 0.827 322 P CB -0.262 31.291 31.700 -0.244 0.000 0.778 323 Y N -0.557 119.762 120.300 0.031 0.000 2.151 323 Y HA -0.196 4.379 4.550 0.042 0.000 0.284 323 Y C 1.626 177.237 175.900 -0.481 0.000 1.166 323 Y CA 1.623 59.572 58.100 -0.251 0.000 1.163 323 Y CB -0.959 37.162 38.460 -0.564 0.000 0.974 323 Y HN -0.093 nan 8.280 nan 0.000 0.511 324 F N 0.022 119.860 119.950 -0.186 0.000 2.765 324 F HA 0.052 4.605 4.527 0.044 0.000 0.302 324 F C 2.354 177.956 175.800 -0.329 0.000 1.111 324 F CA 0.377 58.166 58.000 -0.352 0.000 1.359 324 F CB -0.367 38.500 39.000 -0.222 0.000 1.097 324 F HN 0.118 nan 8.300 nan 0.000 0.577 325 Q N 1.391 121.139 119.800 -0.087 0.000 2.062 325 Q HA -0.323 4.049 4.340 0.054 0.000 0.209 325 Q C 2.172 178.113 176.000 -0.097 0.000 0.996 325 Q CA 2.226 57.981 55.803 -0.080 0.000 0.859 325 Q CB -0.324 28.373 28.738 -0.067 0.000 0.920 325 Q HN 0.549 nan 8.270 nan 0.000 0.415 326 Q N -0.333 119.414 119.800 -0.087 0.000 2.170 326 Q HA -0.119 4.253 4.340 0.054 0.000 0.203 326 Q C 2.118 178.126 176.000 0.013 0.000 0.976 326 Q CA 1.497 57.285 55.803 -0.024 0.000 0.858 326 Q CB 0.141 28.896 28.738 0.028 0.000 0.907 326 Q HN 0.361 nan 8.270 nan 0.000 0.433 327 V N 1.068 120.939 119.914 -0.073 0.000 2.287 327 V HA -0.293 3.859 4.120 0.054 0.000 0.248 327 V C 2.363 178.285 176.094 -0.287 0.000 1.053 327 V CA 2.199 64.381 62.300 -0.196 0.000 1.027 327 V CB -0.655 30.877 31.823 -0.484 0.000 0.646 327 V HN 0.364 nan 8.190 nan 0.000 0.447 328 R N 0.296 120.583 120.500 -0.356 0.000 2.081 328 R HA -0.098 4.275 4.340 0.054 0.000 0.235 328 R C 2.441 178.686 176.300 -0.092 0.000 1.131 328 R CA 1.443 57.407 56.100 -0.226 0.000 0.960 328 R CB -0.640 29.575 30.300 -0.141 0.000 0.856 328 R HN 0.537 nan 8.270 nan 0.000 0.436 329 A N 1.224 124.001 122.820 -0.072 0.000 2.019 329 A HA -0.068 4.284 4.320 0.054 0.000 0.219 329 A C 2.254 179.820 177.584 -0.030 0.000 1.164 329 A CA 1.571 53.583 52.037 -0.042 0.000 0.644 329 A CB -0.396 18.579 19.000 -0.042 0.000 0.805 329 A HN 0.390 nan 8.150 nan 0.000 0.449 330 A N -0.580 122.228 122.820 -0.021 0.000 2.167 330 A HA 0.123 4.475 4.320 0.054 0.000 0.214 330 A C 1.032 178.621 177.584 0.009 0.000 1.151 330 A CA 0.510 52.547 52.037 -0.001 0.000 0.735 330 A CB -0.129 18.894 19.000 0.038 0.000 0.802 330 A HN 0.641 nan 8.150 nan 0.000 0.467 331 E N 0.000 120.203 120.200 0.005 0.000 2.725 331 E HA 0.000 4.382 4.350 0.054 0.000 0.291 331 E CA 0.000 56.411 56.400 0.018 0.000 0.976 331 E CB 0.000 29.719 29.700 0.031 0.000 0.812 331 E HN 0.000 nan 8.360 nan 0.000 0.440