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 1om1_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 0.000 174.742 174.600 0.237 0.000 1.055 7 S CA 0.000 58.372 58.200 0.286 0.000 1.107 7 S CB 0.000 63.441 63.200 0.402 0.000 0.593 8 K N 1.759 122.302 120.400 0.239 0.000 2.536 8 K HA 0.842 5.198 4.320 0.060 0.000 0.269 8 K C -0.497 176.213 176.600 0.182 0.000 0.965 8 K CA -0.963 55.476 56.287 0.253 0.000 0.860 8 K CB 1.448 34.084 32.500 0.226 0.000 1.423 8 K HN 0.827 nan 8.250 nan 0.000 0.438 9 A N 1.592 124.467 122.820 0.092 0.000 2.498 9 A HA 0.133 4.489 4.320 0.060 0.000 0.239 9 A C 0.449 178.074 177.584 0.068 0.000 1.068 9 A CA -0.215 51.800 52.037 -0.037 0.000 0.766 9 A CB 0.001 18.818 19.000 -0.306 0.000 1.003 9 A HN 0.826 nan 8.150 nan 0.000 0.497 10 R N 0.392 120.925 120.500 0.054 0.000 2.275 10 R HA 0.130 4.506 4.340 0.060 0.000 0.199 10 R C 0.159 176.450 176.300 -0.015 0.000 0.989 10 R CA 1.026 57.147 56.100 0.034 0.000 1.016 10 R CB -0.190 30.127 30.300 0.029 0.000 0.918 10 R HN 0.721 nan 8.270 nan 0.000 0.473 11 V N -4.982 114.909 119.914 -0.038 0.000 3.114 11 V HA 0.316 4.472 4.120 0.060 0.000 0.308 11 V C -0.681 175.372 176.094 -0.068 0.000 1.168 11 V CA -1.372 60.799 62.300 -0.215 0.000 1.015 11 V CB 1.415 32.931 31.823 -0.513 0.000 1.050 11 V HN 0.339 nan 8.190 nan 0.000 0.433 12 Y N 0.219 120.546 120.300 0.044 0.000 3.978 12 Y HA -0.289 4.296 4.550 0.059 0.000 0.219 12 Y C 1.727 177.794 175.900 0.278 0.000 1.153 12 Y CA 0.857 58.996 58.100 0.066 0.000 1.718 12 Y CB -2.149 36.202 38.460 -0.181 0.000 1.541 12 Y HN 1.078 nan 8.280 nan 0.000 0.640 13 A N 0.296 123.337 122.820 0.368 0.000 1.969 13 A HA -0.157 4.199 4.320 0.060 0.000 0.218 13 A C 1.862 179.660 177.584 0.357 0.000 1.169 13 A CA 1.761 54.061 52.037 0.439 0.000 0.635 13 A CB -0.316 18.869 19.000 0.309 0.000 0.810 13 A HN 0.517 nan 8.150 nan 0.000 0.445 14 D N -0.901 119.646 120.400 0.245 0.000 2.368 14 D HA 0.138 4.814 4.640 0.060 0.000 0.218 14 D C 1.155 177.548 176.300 0.155 0.000 1.112 14 D CA 0.280 54.380 54.000 0.167 0.000 0.834 14 D CB -0.569 40.302 40.800 0.118 0.000 0.953 14 D HN 0.131 nan 8.370 nan 0.000 0.505 15 V N 1.113 121.149 119.914 0.204 0.000 2.252 15 V HA -0.269 3.887 4.120 0.060 0.000 0.249 15 V C 1.911 178.081 176.094 0.127 0.000 1.056 15 V CA 1.832 64.218 62.300 0.143 0.000 1.022 15 V CB -0.507 31.409 31.823 0.156 0.000 0.641 15 V HN 0.346 nan 8.190 nan 0.000 0.445 16 N N -0.412 118.383 118.700 0.158 0.000 2.463 16 N HA -0.010 4.766 4.740 0.060 0.000 0.181 16 N C 1.543 177.113 175.510 0.099 0.000 1.078 16 N CA 0.644 53.790 53.050 0.159 0.000 0.902 16 N CB 0.454 38.908 38.487 -0.055 0.000 0.970 16 N HN 0.372 nan 8.380 nan 0.000 0.451 17 V N 0.984 120.945 119.914 0.079 0.000 2.488 17 V HA -0.043 4.113 4.120 0.060 0.000 0.246 17 V C 2.163 178.328 176.094 0.118 0.000 1.046 17 V CA 1.006 63.350 62.300 0.074 0.000 1.053 17 V CB -0.175 31.680 31.823 0.054 0.000 0.679 17 V HN 0.204 nan 8.190 nan 0.000 0.458 18 L N -0.909 120.377 121.223 0.105 0.000 2.341 18 L HA 0.088 4.463 4.340 0.060 0.000 0.214 18 L C 1.283 178.205 176.870 0.087 0.000 1.115 18 L CA 0.527 55.417 54.840 0.084 0.000 0.820 18 L CB -0.162 41.930 42.059 0.056 0.000 0.944 18 L HN 0.212 nan 8.230 nan 0.000 0.452 19 R N 0.221 120.793 120.500 0.120 0.000 2.532 19 R HA 0.318 4.693 4.340 0.060 0.000 0.272 19 R C -2.195 174.226 176.300 0.202 0.000 1.032 19 R CA -1.934 54.223 56.100 0.094 0.000 1.089 19 R CB 0.070 30.336 30.300 -0.058 0.000 1.098 19 R HN -0.186 nan 8.270 nan 0.000 0.526 20 P HA -0.081 nan 4.420 nan 0.000 0.265 20 P C 0.126 177.393 177.300 -0.055 0.000 1.187 20 P CA 0.206 63.336 63.100 0.049 0.000 0.766 20 P CB 0.569 32.276 31.700 0.013 0.000 0.820 21 K N 3.356 123.630 120.400 -0.209 0.000 2.152 21 K HA -0.225 4.131 4.320 0.060 0.000 0.206 21 K C 1.527 177.546 176.600 -0.968 0.000 1.048 21 K CA 1.668 57.464 56.287 -0.817 0.000 0.933 21 K CB 0.001 32.150 32.500 -0.585 0.000 0.721 21 K HN 0.545 nan 8.250 nan 0.000 0.447 22 E N -0.555 119.373 120.200 -0.453 0.000 2.209 22 E HA -0.266 4.119 4.350 0.060 0.000 0.196 22 E C 1.852 178.292 176.600 -0.267 0.000 0.993 22 E CA 1.069 57.273 56.400 -0.325 0.000 0.819 22 E CB -0.617 28.987 29.700 -0.160 0.000 0.745 22 E HN 0.485 nan 8.360 nan 0.000 0.477 23 Y N 2.135 122.252 120.300 -0.305 0.000 2.114 23 Y HA -0.209 4.376 4.550 0.059 0.000 0.284 23 Y C 2.016 177.832 175.900 -0.139 0.000 1.143 23 Y CA 2.143 60.185 58.100 -0.096 0.000 1.135 23 Y CB -0.275 38.230 38.460 0.074 0.000 0.980 23 Y HN 0.293 nan 8.280 nan 0.000 0.499 24 W N -0.932 120.196 121.300 -0.287 0.000 3.107 24 W HA 0.220 4.915 4.660 0.060 0.000 0.293 24 W C 0.002 176.070 176.519 -0.752 0.000 1.239 24 W CA 0.296 57.029 57.345 -1.020 0.000 1.653 24 W CB -0.637 28.512 29.460 -0.519 0.000 1.068 24 W HN 0.072 nan 8.180 nan 0.000 0.615 25 D N 2.412 122.326 120.400 -0.810 0.000 2.608 25 D HA -0.036 4.640 4.640 0.060 0.000 0.224 25 D C 1.289 177.355 176.300 -0.390 0.000 1.123 25 D CA -0.425 53.192 54.000 -0.638 0.000 1.030 25 D CB -0.619 39.694 40.800 -0.811 0.000 1.093 25 D HN 0.267 nan 8.370 nan 0.000 0.497 26 Y N 0.374 120.556 120.300 -0.197 0.000 2.333 26 Y HA -0.052 4.533 4.550 0.059 0.000 0.290 26 Y C 1.577 177.447 175.900 -0.049 0.000 1.144 26 Y CA 0.787 58.843 58.100 -0.075 0.000 1.228 26 Y CB -0.573 37.937 38.460 0.084 0.000 0.985 26 Y HN 0.189 nan 8.280 nan 0.000 0.542 27 E N 0.845 120.906 120.200 -0.232 0.000 2.268 27 E HA -0.072 4.313 4.350 0.060 0.000 0.195 27 E C 2.199 178.751 176.600 -0.079 0.000 0.995 27 E CA 0.768 57.108 56.400 -0.100 0.000 0.836 27 E CB -0.156 29.426 29.700 -0.196 0.000 0.763 27 E HN 0.646 nan 8.360 nan 0.000 0.491 28 A N 0.827 123.567 122.820 -0.134 0.000 2.208 28 A HA 0.027 4.383 4.320 0.060 0.000 0.209 28 A C 0.964 178.498 177.584 -0.083 0.000 1.161 28 A CA -0.132 51.835 52.037 -0.118 0.000 0.782 28 A CB -0.155 18.741 19.000 -0.173 0.000 0.816 28 A HN 0.179 nan 8.150 nan 0.000 0.477 29 L N 1.638 122.825 121.223 -0.059 0.000 2.453 29 L HA 0.337 4.712 4.340 0.060 0.000 0.272 29 L C 0.432 177.273 176.870 -0.048 0.000 1.182 29 L CA 1.040 55.849 54.840 -0.052 0.000 0.858 29 L CB 0.659 42.701 42.059 -0.029 0.000 1.120 29 L HN 0.247 nan 8.230 nan 0.000 0.474 30 T N 2.649 117.163 114.554 -0.066 0.000 2.842 30 T HA 0.497 4.883 4.350 0.060 0.000 0.308 30 T C -0.221 174.396 174.700 -0.138 0.000 1.041 30 T CA -0.805 61.258 62.100 -0.062 0.000 0.964 30 T CB 0.536 69.384 68.868 -0.033 0.000 0.972 30 T HN 0.409 nan 8.240 nan 0.000 0.460 31 V N 4.543 124.314 119.914 -0.238 0.000 2.617 31 V HA 0.087 4.243 4.120 0.060 0.000 0.304 31 V C 0.474 176.241 176.094 -0.545 0.000 1.040 31 V CA 0.067 62.044 62.300 -0.537 0.000 1.149 31 V CB 0.270 31.451 31.823 -1.071 0.000 0.914 31 V HN 0.828 nan 8.190 nan 0.000 0.487 32 Q N 4.399 123.945 119.800 -0.423 0.000 2.569 32 Q HA 0.205 4.581 4.340 0.060 0.000 0.226 32 Q C -0.682 175.203 176.000 -0.190 0.000 1.136 32 Q CA -0.125 55.551 55.803 -0.212 0.000 0.947 32 Q CB 0.541 29.213 28.738 -0.110 0.000 1.218 32 Q HN 0.714 nan 8.270 nan 0.000 0.547 33 W N 1.365 122.671 121.300 0.010 0.000 2.264 33 W HA 0.277 4.973 4.660 0.061 0.000 0.331 33 W C 1.320 177.854 176.519 0.025 0.000 1.364 33 W CA -0.118 57.236 57.345 0.015 0.000 1.253 33 W CB 0.453 29.922 29.460 0.017 0.000 1.215 33 W HN 0.535 nan 8.180 nan 0.000 0.561 34 G N 1.572 110.534 108.800 0.270 0.000 2.666 34 G HA2 0.273 4.269 3.960 0.060 0.000 0.207 34 G HA3 0.273 4.269 3.960 0.060 0.000 0.207 34 G C -0.638 174.374 174.900 0.186 0.000 1.481 34 G CA -0.650 44.566 45.100 0.193 0.000 1.071 34 G HN 0.360 nan 8.290 nan 0.000 0.572 35 E N 0.063 120.353 120.200 0.150 0.000 2.113 35 E HA 0.161 4.547 4.350 0.060 0.000 0.273 35 E C 0.769 177.432 176.600 0.104 0.000 0.924 35 E CA -0.454 55.999 56.400 0.088 0.000 0.764 35 E CB 1.947 31.655 29.700 0.014 0.000 1.104 35 E HN 0.575 nan 8.360 nan 0.000 0.406 36 Q N 2.740 122.601 119.800 0.101 0.000 2.181 36 Q HA -0.199 4.176 4.340 0.060 0.000 0.205 36 Q C 0.761 176.799 176.000 0.063 0.000 0.980 36 Q CA 1.820 57.691 55.803 0.114 0.000 0.862 36 Q CB 0.240 29.016 28.738 0.062 0.000 0.905 36 Q HN 0.380 nan 8.270 nan 0.000 0.429 37 D N 0.203 120.602 120.400 -0.002 0.000 2.264 37 D HA -0.123 4.553 4.640 0.060 0.000 0.208 37 D C 0.883 177.104 176.300 -0.133 0.000 0.966 37 D CA 0.892 54.864 54.000 -0.047 0.000 0.864 37 D CB -0.127 40.646 40.800 -0.046 0.000 0.933 37 D HN 0.379 nan 8.370 nan 0.000 0.499 38 D N -0.577 119.665 120.400 -0.263 0.000 2.263 38 D HA -0.112 4.564 4.640 0.060 0.000 0.208 38 D C -0.075 175.731 176.300 -0.823 0.000 0.971 38 D CA 0.833 54.465 54.000 -0.614 0.000 0.867 38 D CB 0.057 40.286 40.800 -0.951 0.000 0.929 38 D HN 0.334 nan 8.370 nan 0.000 0.492 39 Y N 0.299 120.607 120.300 0.014 0.000 2.361 39 Y HA 0.418 5.004 4.550 0.060 0.000 0.337 39 Y C 0.120 176.021 175.900 0.002 0.000 0.965 39 Y CA -0.941 57.168 58.100 0.016 0.000 1.091 39 Y CB 1.425 39.903 38.460 0.030 0.000 1.182 39 Y HN -0.315 nan 8.280 nan 0.000 0.450 40 E N 2.082 122.351 120.200 0.115 0.000 2.183 40 E HA 0.495 4.880 4.350 0.060 0.000 0.271 40 E C -1.052 175.576 176.600 0.047 0.000 0.919 40 E CA -1.113 55.316 56.400 0.048 0.000 0.781 40 E CB 2.731 32.440 29.700 0.015 0.000 1.140 40 E HN 0.308 nan 8.360 nan 0.000 0.402 41 V N 3.552 123.456 119.914 -0.017 0.000 2.572 41 V HA -0.035 4.121 4.120 0.060 0.000 0.291 41 V C 0.861 176.964 176.094 0.015 0.000 1.039 41 V CA 0.324 62.599 62.300 -0.040 0.000 1.055 41 V CB 1.196 32.852 31.823 -0.278 0.000 0.969 41 V HN 0.630 nan 8.190 nan 0.000 0.482 42 V N 5.239 125.200 119.914 0.079 0.000 2.627 42 V HA 0.243 4.399 4.120 0.060 0.000 0.239 42 V C 0.567 176.728 176.094 0.112 0.000 1.077 42 V CA 0.786 63.131 62.300 0.075 0.000 1.103 42 V CB -0.001 31.860 31.823 0.063 0.000 0.802 42 V HN 0.991 nan 8.190 nan 0.000 0.482 43 R N 0.171 120.782 120.500 0.185 0.000 2.629 43 R HA 0.475 4.851 4.340 0.060 0.000 0.266 43 R C -0.971 175.516 176.300 0.311 0.000 1.051 43 R CA -0.795 55.434 56.100 0.214 0.000 0.895 43 R CB 1.822 32.202 30.300 0.132 0.000 1.246 43 R HN 0.011 nan 8.270 nan 0.000 0.459 44 K N 1.344 121.917 120.400 0.288 0.000 2.350 44 K HA 0.159 4.514 4.320 0.060 0.000 0.279 44 K C 0.577 177.161 176.600 -0.028 0.000 1.027 44 K CA -0.034 56.276 56.287 0.039 0.000 0.969 44 K CB 1.169 33.645 32.500 -0.040 0.000 0.954 44 K HN 0.597 nan 8.250 nan 0.000 0.474 45 V N 0.019 119.866 119.914 -0.113 0.000 3.497 45 V HA 0.466 4.622 4.120 0.060 0.000 0.272 45 V C 0.411 176.457 176.094 -0.079 0.000 1.474 45 V CA 0.429 62.704 62.300 -0.041 0.000 1.025 45 V CB 0.393 32.234 31.823 0.031 0.000 0.820 45 V HN 0.773 nan 8.190 nan 0.000 0.437 46 G N 0.768 109.473 108.800 -0.157 0.000 2.559 46 G HA2 0.749 4.745 3.960 0.060 0.000 0.291 46 G HA3 0.749 4.745 3.960 0.060 0.000 0.291 46 G C -1.598 173.208 174.900 -0.156 0.000 1.424 46 G CA -0.441 44.589 45.100 -0.117 0.000 0.786 46 G HN 0.805 nan 8.290 nan 0.000 0.485 47 R N -1.466 118.983 120.500 -0.085 0.000 2.690 47 R HA 0.836 5.212 4.340 0.060 0.000 0.269 47 R C -0.272 176.008 176.300 -0.034 0.000 1.037 47 R CA -0.172 55.885 56.100 -0.072 0.000 0.877 47 R CB 1.041 31.297 30.300 -0.075 0.000 1.255 47 R HN 1.716 nan 8.270 nan 0.000 0.467 48 G N 0.205 108.985 108.800 -0.033 0.000 2.687 48 G HA2 0.356 4.352 3.960 0.060 0.000 0.291 48 G HA3 0.356 4.352 3.960 0.060 0.000 0.291 48 G C -0.747 174.082 174.900 -0.117 0.000 1.420 48 G CA -0.787 44.282 45.100 -0.052 0.000 0.796 48 G HN 0.652 nan 8.290 nan 0.000 0.485 49 K N -1.343 118.896 120.400 -0.268 0.000 2.504 49 K HA 0.061 4.417 4.320 0.060 0.000 0.195 49 K C 0.422 176.704 176.600 -0.530 0.000 1.036 49 K CA 1.235 57.258 56.287 -0.440 0.000 0.984 49 K CB -0.046 32.082 32.500 -0.621 0.000 0.788 49 K HN 0.405 nan 8.250 nan 0.000 0.488 50 Y N 0.906 121.217 120.300 0.018 0.000 2.453 50 Y HA 0.198 4.783 4.550 0.059 0.000 0.247 50 Y C 0.439 176.369 175.900 0.049 0.000 1.124 50 Y CA -0.429 57.690 58.100 0.031 0.000 1.243 50 Y CB 0.937 39.412 38.460 0.025 0.000 1.213 50 Y HN 0.211 nan 8.280 nan 0.000 0.523 51 S N -1.272 114.511 115.700 0.139 0.000 2.636 51 S HA 0.522 5.028 4.470 0.060 0.000 0.266 51 S C -1.356 173.282 174.600 0.064 0.000 1.147 51 S CA -1.140 57.137 58.200 0.128 0.000 0.815 51 S CB 2.433 65.727 63.200 0.157 0.000 1.119 51 S HN 0.077 nan 8.310 nan 0.000 0.470 52 E N 0.304 120.549 120.200 0.075 0.000 2.234 52 E HA 0.645 5.031 4.350 0.060 0.000 0.266 52 E C -1.461 175.052 176.600 -0.144 0.000 0.877 52 E CA -0.927 55.433 56.400 -0.067 0.000 0.758 52 E CB 2.320 32.033 29.700 0.022 0.000 1.170 52 E HN 0.501 nan 8.360 nan 0.000 0.415 53 V N 3.773 123.458 119.914 -0.382 0.000 2.555 53 V HA 0.543 4.698 4.120 0.060 0.000 0.302 53 V C -0.876 174.899 176.094 -0.531 0.000 1.038 53 V CA -0.648 61.508 62.300 -0.240 0.000 0.887 53 V CB 0.798 32.580 31.823 -0.067 0.000 0.991 53 V HN 0.504 nan 8.190 nan 0.000 0.434 54 F N 0.863 120.882 119.950 0.114 0.000 2.603 54 F HA 0.521 5.084 4.527 0.060 0.000 0.317 54 F C 0.150 176.037 175.800 0.144 0.000 1.066 54 F CA -0.908 57.160 58.000 0.112 0.000 0.941 54 F CB 1.607 40.666 39.000 0.098 0.000 1.291 54 F HN 0.461 nan 8.300 nan 0.000 0.472 55 E N 0.743 121.144 120.200 0.336 0.000 2.283 55 E HA 0.603 4.989 4.350 0.060 0.000 0.278 55 E C -0.381 176.357 176.600 0.230 0.000 1.027 55 E CA -0.241 56.333 56.400 0.289 0.000 0.843 55 E CB 1.230 31.072 29.700 0.236 0.000 1.062 55 E HN 0.860 nan 8.360 nan 0.000 0.401 56 G N 3.333 112.248 108.800 0.191 0.000 3.105 56 G HA2 0.605 4.600 3.960 0.060 0.000 0.277 56 G HA3 0.605 4.600 3.960 0.060 0.000 0.277 56 G C -1.412 173.553 174.900 0.108 0.000 1.375 56 G CA -0.725 44.464 45.100 0.148 0.000 0.962 56 G HN 0.600 nan 8.290 nan 0.000 0.541 57 I N 0.099 120.742 120.570 0.122 0.000 2.656 57 I HA 0.394 4.600 4.170 0.060 0.000 0.292 57 I C -1.319 174.886 176.117 0.147 0.000 1.144 57 I CA -1.055 60.304 61.300 0.098 0.000 1.038 57 I CB 2.303 40.328 38.000 0.041 0.000 1.244 57 I HN 0.435 nan 8.210 nan 0.000 0.420 58 N N 6.395 125.186 118.700 0.151 0.000 2.406 58 N HA 0.081 4.857 4.740 0.060 0.000 0.251 58 N C 0.928 176.428 175.510 -0.015 0.000 1.069 58 N CA -0.141 52.970 53.050 0.102 0.000 0.947 58 N CB 1.636 40.224 38.487 0.167 0.000 1.111 58 N HN 0.613 nan 8.380 nan 0.000 0.497 59 V N 2.014 121.873 119.914 -0.090 0.000 3.026 59 V HA -0.129 4.027 4.120 0.060 0.000 0.265 59 V C 1.139 177.194 176.094 -0.065 0.000 1.121 59 V CA 1.449 63.707 62.300 -0.071 0.000 1.142 59 V CB -0.712 31.060 31.823 -0.086 0.000 0.730 59 V HN 0.479 nan 8.190 nan 0.000 0.503 60 N N 2.582 121.233 118.700 -0.080 0.000 2.220 60 N HA -0.064 4.712 4.740 0.060 0.000 0.182 60 N C 1.454 176.951 175.510 -0.022 0.000 1.023 60 N CA 1.591 54.608 53.050 -0.053 0.000 0.856 60 N CB -0.373 38.077 38.487 -0.062 0.000 0.997 60 N HN 0.811 nan 8.380 nan 0.000 0.429 61 N N -0.755 117.942 118.700 -0.005 0.000 2.205 61 N HA 0.121 4.897 4.740 0.060 0.000 0.201 61 N C -0.603 174.915 175.510 0.014 0.000 1.128 61 N CA -0.118 52.938 53.050 0.011 0.000 0.867 61 N CB 0.013 38.516 38.487 0.027 0.000 0.996 61 N HN -0.026 nan 8.380 nan 0.000 0.503 62 N N -0.515 118.191 118.700 0.010 0.000 2.741 62 N HA -0.201 4.575 4.740 0.060 0.000 0.251 62 N C -1.252 174.268 175.510 0.016 0.000 1.112 62 N CA 1.000 54.056 53.050 0.010 0.000 0.750 62 N CB -1.231 37.257 38.487 0.002 0.000 1.119 62 N HN 0.603 nan 8.380 nan 0.000 0.561 63 E N 0.366 120.587 120.200 0.035 0.000 2.248 63 E HA 0.280 4.666 4.350 0.060 0.000 0.272 63 E C 0.012 176.636 176.600 0.040 0.000 1.008 63 E CA -0.742 55.680 56.400 0.036 0.000 0.856 63 E CB 1.043 30.777 29.700 0.058 0.000 1.120 63 E HN 0.122 nan 8.360 nan 0.000 0.397 64 K N 0.696 121.089 120.400 -0.011 0.000 2.276 64 K HA 0.230 4.585 4.320 0.060 0.000 0.259 64 K C -0.103 176.555 176.600 0.095 0.000 1.001 64 K CA -0.235 56.012 56.287 -0.067 0.000 0.927 64 K CB 0.283 32.540 32.500 -0.406 0.000 0.969 64 K HN 0.612 nan 8.250 nan 0.000 0.490 65 C N -1.024 118.372 119.300 0.160 0.000 3.295 65 C HA 0.592 5.088 4.460 0.060 0.000 0.341 65 C C -1.362 173.822 174.990 0.323 0.000 1.418 65 C CA -1.221 57.949 59.018 0.254 0.000 1.240 65 C CB 0.504 28.345 27.740 0.167 0.000 1.562 65 C HN 0.595 nan 8.230 nan 0.000 0.457 66 I N 1.814 122.568 120.570 0.307 0.000 2.433 66 I HA 0.495 4.701 4.170 0.060 0.000 0.292 66 I C -0.433 175.857 176.117 0.288 0.000 1.001 66 I CA -0.704 60.789 61.300 0.322 0.000 1.119 66 I CB 1.589 39.768 38.000 0.298 0.000 1.289 66 I HN 0.652 nan 8.210 nan 0.000 0.438 67 I N 6.083 126.828 120.570 0.292 0.000 2.354 67 I HA 0.284 4.490 4.170 0.060 0.000 0.286 67 I C 0.201 176.533 176.117 0.358 0.000 1.007 67 I CA -0.648 60.806 61.300 0.256 0.000 1.167 67 I CB 1.321 39.454 38.000 0.222 0.000 1.320 67 I HN 0.427 nan 8.210 nan 0.000 0.458 68 K N 8.340 128.932 120.400 0.321 0.000 2.292 68 K HA 0.502 4.858 4.320 0.060 0.000 0.270 68 K C -0.804 175.958 176.600 0.270 0.000 1.062 68 K CA -0.460 56.021 56.287 0.324 0.000 0.916 68 K CB 0.698 33.452 32.500 0.424 0.000 1.166 68 K HN 0.594 nan 8.250 nan 0.000 0.458 69 I N 6.631 127.387 120.570 0.310 0.000 2.312 69 I HA 0.140 4.346 4.170 0.060 0.000 0.291 69 I C 0.073 176.318 176.117 0.213 0.000 1.031 69 I CA -0.721 60.732 61.300 0.255 0.000 1.293 69 I CB 0.741 38.924 38.000 0.304 0.000 1.403 69 I HN 0.433 nan 8.210 nan 0.000 0.484 70 L N 6.991 128.321 121.223 0.179 0.000 2.380 70 L HA 0.306 4.682 4.340 0.060 0.000 0.273 70 L C 0.494 177.452 176.870 0.147 0.000 1.138 70 L CA -0.545 54.395 54.840 0.166 0.000 0.832 70 L CB 0.264 42.418 42.059 0.159 0.000 1.124 70 L HN 0.552 nan 8.230 nan 0.000 0.454 71 K N 2.688 123.177 120.400 0.149 0.000 2.138 71 K HA 0.284 4.640 4.320 0.060 0.000 0.251 71 K C -2.222 174.451 176.600 0.121 0.000 1.015 71 K CA -1.616 54.746 56.287 0.125 0.000 0.917 71 K CB 0.106 32.676 32.500 0.117 0.000 1.021 71 K HN 0.309 nan 8.250 nan 0.000 0.485 72 P HA -0.058 nan 4.420 nan 0.000 0.258 72 P C -1.048 176.311 177.300 0.098 0.000 1.187 72 P CA 0.235 63.385 63.100 0.084 0.000 0.767 72 P CB 0.472 32.210 31.700 0.063 0.000 0.770 73 V N 3.877 123.848 119.914 0.094 0.000 3.216 73 V HA 0.330 4.486 4.120 0.060 0.000 0.302 73 V C -0.939 175.199 176.094 0.075 0.000 1.286 73 V CA -1.094 61.259 62.300 0.089 0.000 1.048 73 V CB 2.512 34.388 31.823 0.089 0.000 1.081 73 V HN 0.216 nan 8.190 nan 0.000 0.442 74 K N 2.432 122.871 120.400 0.065 0.000 2.485 74 K HA 0.084 4.440 4.320 0.060 0.000 0.277 74 K C 1.024 177.671 176.600 0.078 0.000 0.990 74 K CA 0.141 56.467 56.287 0.066 0.000 0.994 74 K CB 0.423 32.960 32.500 0.061 0.000 0.906 74 K HN 0.665 nan 8.250 nan 0.000 0.488 75 K N 3.255 123.707 120.400 0.086 0.000 2.103 75 K HA -0.213 4.143 4.320 0.060 0.000 0.207 75 K C 1.658 178.325 176.600 0.111 0.000 1.048 75 K CA 1.651 58.001 56.287 0.104 0.000 0.930 75 K CB 0.095 32.655 32.500 0.101 0.000 0.716 75 K HN 0.497 nan 8.250 nan 0.000 0.444 76 K N 1.161 121.630 120.400 0.116 0.000 2.063 76 K HA -0.195 4.160 4.320 0.060 0.000 0.208 76 K C 2.197 178.891 176.600 0.156 0.000 1.048 76 K CA 1.687 58.078 56.287 0.174 0.000 0.928 76 K CB -0.083 32.523 32.500 0.177 0.000 0.713 76 K HN 0.039 nan 8.250 nan 0.000 0.442 77 K N 0.742 121.189 120.400 0.079 0.000 2.097 77 K HA -0.081 4.275 4.320 0.060 0.000 0.205 77 K C 2.121 178.712 176.600 -0.015 0.000 1.050 77 K CA 0.974 57.261 56.287 0.000 0.000 0.938 77 K CB -0.047 32.437 32.500 -0.026 0.000 0.718 77 K HN 0.239 nan 8.250 nan 0.000 0.442 78 I N 1.081 121.673 120.570 0.036 0.000 2.439 78 I HA -0.235 3.971 4.170 0.060 0.000 0.251 78 I C 1.574 177.706 176.117 0.025 0.000 1.139 78 I CA 1.313 62.639 61.300 0.045 0.000 1.438 78 I CB 0.019 38.078 38.000 0.098 0.000 1.085 78 I HN 0.218 nan 8.210 nan 0.000 0.427 79 K N 0.135 120.566 120.400 0.051 0.000 2.155 79 K HA -0.186 4.170 4.320 0.060 0.000 0.203 79 K C 2.196 178.813 176.600 0.029 0.000 1.052 79 K CA 0.829 57.152 56.287 0.061 0.000 0.948 79 K CB -0.129 32.457 32.500 0.144 0.000 0.728 79 K HN 0.274 nan 8.250 nan 0.000 0.448 80 R N 1.597 122.028 120.500 -0.114 0.000 2.073 80 R HA -0.186 4.190 4.340 0.060 0.000 0.234 80 R C 2.165 178.353 176.300 -0.186 0.000 1.134 80 R CA 1.803 57.626 56.100 -0.462 0.000 0.952 80 R CB -0.039 29.798 30.300 -0.771 0.000 0.850 80 R HN 0.200 nan 8.270 nan 0.000 0.433 81 E N 0.254 120.391 120.200 -0.105 0.000 2.077 81 E HA -0.192 4.193 4.350 0.060 0.000 0.193 81 E C 2.026 178.622 176.600 -0.005 0.000 0.989 81 E CA 1.416 57.802 56.400 -0.023 0.000 0.800 81 E CB -0.066 29.650 29.700 0.028 0.000 0.746 81 E HN 0.419 nan 8.360 nan 0.000 0.452 82 I N 0.658 121.216 120.570 -0.020 0.000 2.179 82 I HA -0.256 3.950 4.170 0.060 0.000 0.242 82 I C 2.567 178.658 176.117 -0.043 0.000 1.088 82 I CA 1.082 62.355 61.300 -0.044 0.000 1.357 82 I CB -0.219 37.728 38.000 -0.088 0.000 1.051 82 I HN 0.046 nan 8.210 nan 0.000 0.409 83 K N 1.623 122.020 120.400 -0.005 0.000 2.057 83 K HA -0.114 4.241 4.320 0.060 0.000 0.207 83 K C 1.852 178.455 176.600 0.005 0.000 1.049 83 K CA 1.625 57.935 56.287 0.038 0.000 0.931 83 K CB -0.377 32.226 32.500 0.172 0.000 0.714 83 K HN 0.257 nan 8.250 nan 0.000 0.440 84 I N 0.251 120.791 120.570 -0.049 0.000 2.226 84 I HA -0.270 3.935 4.170 0.060 0.000 0.245 84 I C 2.044 178.007 176.117 -0.257 0.000 1.100 84 I CA 1.023 62.192 61.300 -0.219 0.000 1.374 84 I CB -0.194 37.645 38.000 -0.268 0.000 1.057 84 I HN 0.126 nan 8.210 nan 0.000 0.413 85 L N 0.026 121.136 121.223 -0.189 0.000 2.046 85 L HA -0.241 4.135 4.340 0.060 0.000 0.208 85 L C 2.662 179.451 176.870 -0.136 0.000 1.077 85 L CA 1.454 56.175 54.840 -0.198 0.000 0.747 85 L CB -0.557 41.485 42.059 -0.029 0.000 0.896 85 L HN 0.317 nan 8.230 nan 0.000 0.432 86 Q N -0.373 119.373 119.800 -0.090 0.000 2.079 86 Q HA -0.164 4.211 4.340 0.060 0.000 0.200 86 Q C 1.952 177.933 176.000 -0.032 0.000 0.974 86 Q CA 1.284 57.053 55.803 -0.057 0.000 0.840 86 Q CB -0.165 28.543 28.738 -0.049 0.000 0.898 86 Q HN 0.495 nan 8.270 nan 0.000 0.430 87 N N 0.618 119.289 118.700 -0.047 0.000 2.244 87 N HA -0.082 4.694 4.740 0.060 0.000 0.183 87 N C 1.561 177.105 175.510 0.057 0.000 1.016 87 N CA 0.992 54.059 53.050 0.028 0.000 0.866 87 N CB 0.011 38.453 38.487 -0.076 0.000 0.980 87 N HN 0.243 nan 8.380 nan 0.000 0.430 88 L N -0.315 120.871 121.223 -0.062 0.000 2.529 88 L HA 0.181 4.557 4.340 0.060 0.000 0.223 88 L C 0.663 177.525 176.870 -0.014 0.000 1.113 88 L CA -0.387 54.446 54.840 -0.011 0.000 0.861 88 L CB 0.076 41.949 42.059 -0.311 0.000 1.012 88 L HN 0.038 nan 8.230 nan 0.000 0.461 89 C N 1.742 121.013 119.300 -0.049 0.000 2.437 89 C HA 0.251 4.746 4.460 0.060 0.000 0.399 89 C C 1.833 176.798 174.990 -0.042 0.000 1.478 89 C CA 1.133 60.124 59.018 -0.045 0.000 1.538 89 C CB -1.008 26.718 27.740 -0.024 0.000 2.506 89 C HN 0.885 nan 8.230 nan 0.000 0.603 90 G N 4.182 112.931 108.800 -0.085 0.000 2.213 90 G HA2 -0.101 3.895 3.960 0.060 0.000 0.236 90 G HA3 -0.101 3.895 3.960 0.060 0.000 0.236 90 G C 0.470 175.212 174.900 -0.263 0.000 0.991 90 G CA 0.226 45.257 45.100 -0.115 0.000 0.629 90 G HN 1.415 nan 8.290 nan 0.000 0.517 91 G N 0.480 109.021 108.800 -0.431 0.000 2.569 91 G HA2 0.536 4.531 3.960 0.060 0.000 0.249 91 G HA3 0.536 4.531 3.960 0.060 0.000 0.249 91 G C -2.074 172.452 174.900 -0.624 0.000 1.216 91 G CA -0.681 43.780 45.100 -1.064 0.000 0.845 91 G HN 0.178 nan 8.290 nan 0.000 0.568 92 P HA 0.032 nan 4.420 nan 0.000 0.258 92 P C -0.041 177.144 177.300 -0.191 0.000 1.187 92 P CA 0.127 63.047 63.100 -0.299 0.000 0.767 92 P CB 0.256 31.805 31.700 -0.251 0.000 0.770 93 N N 0.944 119.569 118.700 -0.125 0.000 2.714 93 N HA -0.157 4.619 4.740 0.060 0.000 0.250 93 N C -0.335 175.166 175.510 -0.016 0.000 1.117 93 N CA 0.979 53.989 53.050 -0.066 0.000 0.719 93 N CB -1.127 37.317 38.487 -0.072 0.000 1.081 93 N HN 0.351 nan 8.380 nan 0.000 0.557 94 I N 0.484 121.034 120.570 -0.034 0.000 2.385 94 I HA 0.251 4.457 4.170 0.060 0.000 0.294 94 I C 1.310 177.437 176.117 0.018 0.000 0.988 94 I CA -0.923 60.399 61.300 0.037 0.000 1.265 94 I CB 1.341 39.291 38.000 -0.083 0.000 1.388 94 I HN -0.154 nan 8.210 nan 0.000 0.480 95 V N 6.814 126.780 119.914 0.087 0.000 3.032 95 V HA 0.007 4.163 4.120 0.060 0.000 0.307 95 V C 0.441 176.574 176.094 0.064 0.000 1.097 95 V CA 0.021 62.341 62.300 0.034 0.000 1.191 95 V CB 0.715 32.497 31.823 -0.070 0.000 0.964 95 V HN 0.834 nan 8.190 nan 0.000 0.494 96 K N 5.237 125.715 120.400 0.130 0.000 2.316 96 K HA 0.431 4.786 4.320 0.060 0.000 0.267 96 K C -0.894 175.871 176.600 0.274 0.000 1.025 96 K CA -0.798 55.576 56.287 0.144 0.000 0.896 96 K CB 1.175 33.723 32.500 0.081 0.000 1.124 96 K HN 0.677 nan 8.250 nan 0.000 0.451 97 L N 6.188 127.526 121.223 0.192 0.000 2.361 97 L HA 0.163 4.539 4.340 0.060 0.000 0.278 97 L C 0.095 176.916 176.870 -0.082 0.000 1.113 97 L CA 0.463 55.291 54.840 -0.020 0.000 0.849 97 L CB 0.575 42.582 42.059 -0.087 0.000 1.155 97 L HN 0.822 nan 8.230 nan 0.000 0.452 98 L N 2.929 124.062 121.223 -0.151 0.000 2.425 98 L HA 0.390 4.766 4.340 0.060 0.000 0.215 98 L C 0.121 176.925 176.870 -0.110 0.000 1.065 98 L CA 0.133 54.919 54.840 -0.090 0.000 0.842 98 L CB 0.086 42.115 42.059 -0.050 0.000 1.033 98 L HN 0.613 nan 8.230 nan 0.000 0.474 99 D N -1.077 119.193 120.400 -0.216 0.000 2.622 99 D HA 0.507 5.182 4.640 0.060 0.000 0.255 99 D C -1.468 174.712 176.300 -0.202 0.000 1.246 99 D CA -0.359 53.552 54.000 -0.149 0.000 0.795 99 D CB 2.741 43.503 40.800 -0.064 0.000 1.369 99 D HN -0.169 nan 8.370 nan 0.000 0.425 100 I N 1.625 122.143 120.570 -0.087 0.000 2.500 100 I HA 0.415 4.621 4.170 0.060 0.000 0.286 100 I C -0.148 176.081 176.117 0.186 0.000 1.063 100 I CA -0.931 60.340 61.300 -0.050 0.000 1.062 100 I CB 1.813 39.694 38.000 -0.198 0.000 1.223 100 I HN 0.184 nan 8.210 nan 0.000 0.435 101 V N 3.550 123.634 119.914 0.284 0.000 3.141 101 V HA 0.847 5.003 4.120 0.060 0.000 0.312 101 V C -0.921 175.367 176.094 0.324 0.000 1.157 101 V CA -0.858 61.669 62.300 0.378 0.000 1.041 101 V CB 2.361 34.340 31.823 0.260 0.000 1.071 101 V HN 0.909 nan 8.190 nan 0.000 0.441 102 R N -0.134 120.420 120.500 0.090 0.000 2.668 102 R HA 0.649 5.024 4.340 0.060 0.000 0.272 102 R C -1.458 174.773 176.300 -0.114 0.000 1.019 102 R CA -0.663 55.356 56.100 -0.136 0.000 0.894 102 R CB 1.553 31.462 30.300 -0.651 0.000 1.228 102 R HN 0.764 nan 8.270 nan 0.000 0.460 103 D N 1.344 121.693 120.400 -0.085 0.000 2.371 103 D HA -0.040 4.636 4.640 0.060 0.000 0.256 103 D C 0.884 177.136 176.300 -0.079 0.000 1.193 103 D CA 0.143 54.115 54.000 -0.046 0.000 0.881 103 D CB 1.440 42.234 40.800 -0.010 0.000 1.143 103 D HN 0.656 nan 8.370 nan 0.000 0.473 104 Q N 3.060 122.828 119.800 -0.053 0.000 2.112 104 Q HA -0.332 4.044 4.340 0.060 0.000 0.206 104 Q C 1.173 177.159 176.000 -0.024 0.000 0.987 104 Q CA 1.601 57.369 55.803 -0.058 0.000 0.858 104 Q CB -0.091 28.633 28.738 -0.023 0.000 0.905 104 Q HN 0.794 nan 8.270 nan 0.000 0.420 105 H N -0.371 118.660 119.070 -0.064 0.000 2.326 105 H HA -0.042 4.549 4.556 0.060 0.000 0.301 105 H C 2.002 177.300 175.328 -0.051 0.000 1.081 105 H CA 2.299 58.317 56.048 -0.050 0.000 1.334 105 H CB -0.047 29.694 29.762 -0.035 0.000 1.385 105 H HN 0.344 nan 8.280 nan 0.000 0.504 106 S N -1.335 114.278 115.700 -0.144 0.000 2.511 106 S HA 0.184 4.690 4.470 0.060 0.000 0.214 106 S C 0.531 175.049 174.600 -0.136 0.000 0.997 106 S CA -0.045 58.044 58.200 -0.185 0.000 0.908 106 S CB 0.463 63.626 63.200 -0.061 0.000 0.803 106 S HN 0.317 nan 8.310 nan 0.000 0.504 107 K N 1.255 121.569 120.400 -0.142 0.000 3.230 107 K HA -0.099 4.257 4.320 0.060 0.000 0.285 107 K C -0.603 175.913 176.600 -0.139 0.000 1.196 107 K CA 0.876 57.047 56.287 -0.194 0.000 0.838 107 K CB -2.982 29.398 32.500 -0.200 0.000 1.262 107 K HN 0.581 nan 8.250 nan 0.000 0.492 108 T N 3.393 117.905 114.554 -0.070 0.000 2.769 108 T HA 0.199 4.585 4.350 0.060 0.000 0.293 108 T C -1.877 172.828 174.700 0.009 0.000 0.931 108 T CA -0.684 61.413 62.100 -0.005 0.000 1.139 108 T CB 1.076 69.959 68.868 0.026 0.000 0.881 108 T HN 0.088 nan 8.240 nan 0.000 0.532 109 P HA 0.400 nan 4.420 nan 0.000 0.282 109 P C -0.991 176.410 177.300 0.169 0.000 1.249 109 P CA -0.657 62.546 63.100 0.172 0.000 0.806 109 P CB 1.080 32.972 31.700 0.321 0.000 0.984 110 S N 1.528 117.334 115.700 0.176 0.000 2.538 110 S HA 0.504 5.009 4.470 0.060 0.000 0.288 110 S C -0.301 174.331 174.600 0.053 0.000 1.108 110 S CA -0.643 57.632 58.200 0.124 0.000 0.971 110 S CB 0.821 64.083 63.200 0.103 0.000 1.041 110 S HN 0.285 nan 8.310 nan 0.000 0.483 111 L N 3.654 124.870 121.223 -0.011 0.000 2.282 111 L HA 0.548 4.924 4.340 0.060 0.000 0.288 111 L C -0.763 175.830 176.870 -0.462 0.000 1.033 111 L CA -0.817 53.860 54.840 -0.273 0.000 0.807 111 L CB 0.833 42.726 42.059 -0.277 0.000 1.209 111 L HN 0.427 nan 8.230 nan 0.000 0.423 112 I N 3.303 123.508 120.570 -0.608 0.000 2.336 112 I HA 0.415 4.620 4.170 0.060 0.000 0.292 112 I C -0.244 175.505 176.117 -0.614 0.000 0.991 112 I CA -0.185 60.785 61.300 -0.550 0.000 1.227 112 I CB 0.902 38.446 38.000 -0.759 0.000 1.366 112 I HN 0.327 nan 8.210 nan 0.000 0.466 113 F N 2.639 122.555 119.950 -0.056 0.000 2.598 113 F HA 0.399 4.962 4.527 0.060 0.000 0.327 113 F C 0.855 176.672 175.800 0.028 0.000 1.057 113 F CA -1.022 56.974 58.000 -0.007 0.000 0.957 113 F CB 1.016 40.030 39.000 0.023 0.000 1.278 113 F HN 0.424 nan 8.300 nan 0.000 0.484 114 E N 0.698 121.053 120.200 0.259 0.000 2.415 114 E HA -0.038 4.348 4.350 0.060 0.000 0.262 114 E C -1.164 175.565 176.600 0.216 0.000 1.038 114 E CA -0.307 56.207 56.400 0.191 0.000 0.921 114 E CB 0.523 30.305 29.700 0.137 0.000 0.950 114 E HN 0.547 nan 8.360 nan 0.000 0.438 115 Y N 3.529 123.890 120.300 0.103 0.000 2.497 115 Y HA 0.255 4.842 4.550 0.061 0.000 0.334 115 Y C -0.847 175.096 175.900 0.071 0.000 1.199 115 Y CA -0.012 58.142 58.100 0.091 0.000 1.425 115 Y CB 0.636 39.145 38.460 0.082 0.000 1.291 115 Y HN 0.189 nan 8.280 nan 0.000 0.562 116 V N 6.695 126.094 119.914 -0.857 0.000 2.612 116 V HA 0.204 4.359 4.120 0.060 0.000 0.301 116 V C -0.547 175.011 176.094 -0.893 0.000 1.059 116 V CA -1.327 60.592 62.300 -0.636 0.000 0.886 116 V CB 1.690 33.341 31.823 -0.287 0.000 1.007 116 V HN 0.865 nan 8.190 nan 0.000 0.426 117 N N 3.297 121.636 118.700 -0.602 0.000 2.408 117 N HA 0.603 5.379 4.740 0.060 0.000 0.260 117 N C -0.520 174.904 175.510 -0.143 0.000 1.242 117 N CA -0.214 52.666 53.050 -0.283 0.000 0.959 117 N CB 0.904 39.393 38.487 0.003 0.000 1.201 117 N HN 0.851 nan 8.380 nan 0.000 0.511 118 N N -1.145 117.521 118.700 -0.057 0.000 2.935 118 N HA 0.307 5.083 4.740 0.060 0.000 0.248 118 N C -2.224 173.275 175.510 -0.018 0.000 1.276 118 N CA -0.496 52.527 53.050 -0.045 0.000 0.906 118 N CB 1.634 40.079 38.487 -0.071 0.000 1.564 118 N HN 0.332 nan 8.380 nan 0.000 0.500 119 T N 1.306 115.846 114.554 -0.024 0.000 2.809 119 T HA 0.230 4.616 4.350 0.060 0.000 0.284 119 T C -1.104 173.555 174.700 -0.069 0.000 0.992 119 T CA -0.348 61.734 62.100 -0.030 0.000 0.957 119 T CB 0.789 69.652 68.868 -0.008 0.000 0.942 119 T HN 0.565 nan 8.240 nan 0.000 0.439 120 D N 1.840 122.179 120.400 -0.102 0.000 2.583 120 D HA -0.055 4.621 4.640 0.060 0.000 0.232 120 D C 1.321 177.447 176.300 -0.289 0.000 1.128 120 D CA -0.038 53.857 54.000 -0.176 0.000 0.859 120 D CB 0.322 40.970 40.800 -0.252 0.000 1.169 120 D HN 0.509 nan 8.370 nan 0.000 0.481 121 F N 2.756 122.426 119.950 -0.466 0.000 2.236 121 F HA -0.103 4.461 4.527 0.062 0.000 0.302 121 F C 1.795 177.206 175.800 -0.648 0.000 1.073 121 F CA 0.800 58.283 58.000 -0.862 0.000 1.336 121 F CB -0.593 37.504 39.000 -1.506 0.000 1.040 121 F HN 0.238 nan 8.300 nan 0.000 0.507 122 K N 0.599 120.252 120.400 -1.245 0.000 2.209 122 K HA -0.067 4.288 4.320 0.060 0.000 0.204 122 K C 2.172 178.554 176.600 -0.364 0.000 1.048 122 K CA 1.179 56.992 56.287 -0.791 0.000 0.940 122 K CB -0.383 31.662 32.500 -0.758 0.000 0.729 122 K HN 0.388 nan 8.250 nan 0.000 0.451 123 V N -0.300 119.438 119.914 -0.293 0.000 3.085 123 V HA 0.040 4.196 4.120 0.060 0.000 0.245 123 V C 1.551 177.603 176.094 -0.070 0.000 1.114 123 V CA 0.437 62.651 62.300 -0.143 0.000 1.108 123 V CB 0.076 31.830 31.823 -0.115 0.000 0.798 123 V HN 0.232 nan 8.190 nan 0.000 0.471 124 L N 0.024 121.202 121.223 -0.074 0.000 2.007 124 L HA -0.022 4.353 4.340 0.060 0.000 0.205 124 L C 2.400 179.347 176.870 0.127 0.000 1.073 124 L CA 2.358 57.200 54.840 0.004 0.000 0.744 124 L CB -1.173 40.884 42.059 -0.003 0.000 0.898 124 L HN 0.383 nan 8.230 nan 0.000 0.435 125 Y N 0.374 120.636 120.300 -0.063 0.000 2.139 125 Y HA -0.169 4.419 4.550 0.062 0.000 0.282 125 Y C -0.143 175.752 175.900 -0.008 0.000 1.179 125 Y CA 1.339 59.424 58.100 -0.024 0.000 1.161 125 Y CB -2.650 35.833 38.460 0.039 0.000 0.970 125 Y HN 0.324 nan 8.280 nan 0.000 0.511 126 P HA -0.101 nan 4.420 nan 0.000 0.222 126 P C 1.434 178.795 177.300 0.101 0.000 1.147 126 P CA 2.269 65.433 63.100 0.107 0.000 0.790 126 P CB -0.210 31.525 31.700 0.059 0.000 0.780 127 T N -4.695 109.913 114.554 0.089 0.000 3.086 127 T HA 0.149 4.535 4.350 0.060 0.000 0.250 127 T C 0.618 175.388 174.700 0.116 0.000 1.074 127 T CA -0.087 62.072 62.100 0.098 0.000 0.988 127 T CB -0.699 68.230 68.868 0.102 0.000 0.988 127 T HN -0.076 nan 8.240 nan 0.000 0.530 128 L N 3.724 124.996 121.223 0.082 0.000 2.410 128 L HA 0.308 4.684 4.340 0.060 0.000 0.273 128 L C 1.256 178.192 176.870 0.110 0.000 1.152 128 L CA -0.598 54.294 54.840 0.087 0.000 0.855 128 L CB 0.567 42.633 42.059 0.013 0.000 1.129 128 L HN 0.361 nan 8.230 nan 0.000 0.463 129 T N -2.331 112.306 114.554 0.139 0.000 2.788 129 T HA 0.016 4.402 4.350 0.060 0.000 0.280 129 T C 0.952 175.697 174.700 0.076 0.000 0.984 129 T CA -0.636 61.541 62.100 0.129 0.000 0.972 129 T CB 1.360 70.313 68.868 0.142 0.000 1.039 129 T HN 0.686 nan 8.240 nan 0.000 0.530 130 D N -0.537 119.900 120.400 0.062 0.000 2.106 130 D HA -0.238 4.437 4.640 0.060 0.000 0.191 130 D C 1.574 177.894 176.300 0.033 0.000 0.997 130 D CA 1.667 55.678 54.000 0.019 0.000 0.834 130 D CB -0.326 40.492 40.800 0.030 0.000 0.956 130 D HN 0.674 nan 8.370 nan 0.000 0.448 131 Y N 1.608 121.884 120.300 -0.040 0.000 2.224 131 Y HA -0.158 4.428 4.550 0.060 0.000 0.289 131 Y C 1.969 177.855 175.900 -0.024 0.000 1.146 131 Y CA 1.887 59.946 58.100 -0.068 0.000 1.182 131 Y CB -0.332 38.081 38.460 -0.079 0.000 0.983 131 Y HN -0.057 nan 8.280 nan 0.000 0.524 132 D N 0.290 120.691 120.400 0.002 0.000 2.123 132 D HA -0.230 4.446 4.640 0.060 0.000 0.196 132 D C 2.317 178.623 176.300 0.010 0.000 0.992 132 D CA 1.944 55.944 54.000 -0.000 0.000 0.833 132 D CB -0.379 40.545 40.800 0.206 0.000 0.954 132 D HN 0.445 nan 8.370 nan 0.000 0.455 133 I N 0.859 121.445 120.570 0.028 0.000 2.226 133 I HA -0.247 3.959 4.170 0.060 0.000 0.245 133 I C 2.509 178.695 176.117 0.116 0.000 1.100 133 I CA 1.017 62.367 61.300 0.083 0.000 1.374 133 I CB -0.137 37.895 38.000 0.054 0.000 1.057 133 I HN -0.046 nan 8.210 nan 0.000 0.413 134 R N -0.171 120.281 120.500 -0.080 0.000 2.081 134 R HA -0.222 4.153 4.340 0.060 0.000 0.235 134 R C 2.400 178.651 176.300 -0.082 0.000 1.131 134 R CA 1.781 57.757 56.100 -0.206 0.000 0.960 134 R CB -0.820 29.050 30.300 -0.717 0.000 0.856 134 R HN 0.350 nan 8.270 nan 0.000 0.436 135 Y N 0.825 120.830 120.300 -0.490 0.000 2.114 135 Y HA -0.286 4.302 4.550 0.063 0.000 0.284 135 Y C 1.952 177.708 175.900 -0.240 0.000 1.143 135 Y CA 1.449 59.264 58.100 -0.476 0.000 1.135 135 Y CB -0.444 37.579 38.460 -0.728 0.000 0.980 135 Y HN -0.052 nan 8.280 nan 0.000 0.499 136 Y N -0.277 119.953 120.300 -0.118 0.000 2.242 136 Y HA -0.214 4.372 4.550 0.059 0.000 0.291 136 Y C 2.498 178.301 175.900 -0.161 0.000 1.137 136 Y CA 0.983 58.976 58.100 -0.180 0.000 1.181 136 Y CB -0.585 37.852 38.460 -0.037 0.000 0.989 136 Y HN 0.153 nan 8.280 nan 0.000 0.527 137 I N -1.302 119.335 120.570 0.110 0.000 2.315 137 I HA -0.325 3.880 4.170 0.060 0.000 0.248 137 I C 2.165 178.205 176.117 -0.129 0.000 1.117 137 I CA 1.447 62.797 61.300 0.084 0.000 1.404 137 I CB -1.307 36.869 38.000 0.293 0.000 1.071 137 I HN 0.235 nan 8.210 nan 0.000 0.419 138 Y N 2.365 122.438 120.300 -0.379 0.000 2.181 138 Y HA -0.224 4.344 4.550 0.031 0.000 0.288 138 Y C 2.567 178.191 175.900 -0.459 0.000 1.146 138 Y CA 1.665 59.354 58.100 -0.684 0.000 1.164 138 Y CB -0.025 38.053 38.460 -0.637 0.000 0.982 138 Y HN 0.144 nan 8.280 nan 0.000 0.515 139 E N -0.131 119.861 120.200 -0.347 0.000 2.077 139 E HA -0.203 4.183 4.350 0.060 0.000 0.193 139 E C 2.198 178.639 176.600 -0.265 0.000 0.989 139 E CA 1.176 57.379 56.400 -0.328 0.000 0.800 139 E CB -0.695 28.820 29.700 -0.309 0.000 0.746 139 E HN 0.456 nan 8.360 nan 0.000 0.452 140 L N 0.859 121.955 121.223 -0.211 0.000 2.083 140 L HA -0.106 4.270 4.340 0.060 0.000 0.209 140 L C 2.231 178.963 176.870 -0.230 0.000 1.083 140 L CA 1.294 56.025 54.840 -0.181 0.000 0.752 140 L CB -0.563 41.413 42.059 -0.138 0.000 0.899 140 L HN 0.057 nan 8.230 nan 0.000 0.433 141 L N -0.726 120.310 121.223 -0.311 0.000 2.083 141 L HA -0.245 4.130 4.340 0.060 0.000 0.209 141 L C 2.557 179.221 176.870 -0.344 0.000 1.083 141 L CA 1.373 56.010 54.840 -0.337 0.000 0.752 141 L CB -0.537 41.240 42.059 -0.470 0.000 0.899 141 L HN 0.267 nan 8.230 nan 0.000 0.433 142 K N -0.082 120.071 120.400 -0.411 0.000 2.057 142 K HA -0.169 4.187 4.320 0.060 0.000 0.207 142 K C 2.235 178.737 176.600 -0.163 0.000 1.049 142 K CA 1.428 57.527 56.287 -0.312 0.000 0.931 142 K CB -0.277 32.033 32.500 -0.317 0.000 0.714 142 K HN 0.304 nan 8.250 nan 0.000 0.440 143 A N 1.308 124.042 122.820 -0.143 0.000 1.898 143 A HA -0.107 4.249 4.320 0.060 0.000 0.216 143 A C 2.118 179.683 177.584 -0.031 0.000 1.181 143 A CA 1.179 53.195 52.037 -0.035 0.000 0.620 143 A CB -0.533 18.459 19.000 -0.012 0.000 0.819 143 A HN 0.140 nan 8.150 nan 0.000 0.442 144 L N -0.786 120.334 121.223 -0.171 0.000 2.072 144 L HA -0.154 4.222 4.340 0.060 0.000 0.205 144 L C 2.392 178.949 176.870 -0.522 0.000 1.079 144 L CA 1.710 56.319 54.840 -0.384 0.000 0.752 144 L CB -0.531 41.317 42.059 -0.352 0.000 0.906 144 L HN 0.457 nan 8.230 nan 0.000 0.436 145 D N -0.846 119.402 120.400 -0.253 0.000 2.178 145 D HA -0.267 4.409 4.640 0.060 0.000 0.201 145 D C 2.048 178.250 176.300 -0.165 0.000 0.980 145 D CA 1.079 55.002 54.000 -0.128 0.000 0.842 145 D CB 0.005 40.779 40.800 -0.043 0.000 0.948 145 D HN 0.278 nan 8.370 nan 0.000 0.472 146 Y N 0.811 120.978 120.300 -0.221 0.000 2.133 146 Y HA -0.208 4.374 4.550 0.053 0.000 0.287 146 Y C 2.656 178.427 175.900 -0.215 0.000 1.134 146 Y CA 2.003 59.982 58.100 -0.201 0.000 1.133 146 Y CB -0.837 37.534 38.460 -0.149 0.000 0.987 146 Y HN 0.357 nan 8.280 nan 0.000 0.502 147 C N -0.260 118.954 119.300 -0.143 0.000 2.425 147 C HA -0.175 4.321 4.460 0.060 0.000 0.277 147 C C 2.436 177.328 174.990 -0.163 0.000 1.280 147 C CA 1.529 60.464 59.018 -0.139 0.000 1.744 147 C CB -1.871 25.975 27.740 0.176 0.000 1.989 147 C HN 0.648 nan 8.230 nan 0.000 0.491 148 H N 2.027 120.922 119.070 -0.291 0.000 2.353 148 H HA -0.109 4.478 4.556 0.052 0.000 0.300 148 H C 2.673 177.378 175.328 -1.038 0.000 1.090 148 H CA 1.648 57.313 56.048 -0.638 0.000 1.327 148 H CB -0.059 29.364 29.762 -0.564 0.000 1.383 148 H HN 0.740 nan 8.280 nan 0.000 0.508 149 S N 0.619 115.640 115.700 -1.131 0.000 2.469 149 S HA -0.118 4.388 4.470 0.060 0.000 0.238 149 S C 1.553 175.676 174.600 -0.794 0.000 0.998 149 S CA 0.773 57.992 58.200 -1.634 0.000 0.957 149 S CB 0.106 62.628 63.200 -1.131 0.000 0.764 149 S HN 0.337 nan 8.310 nan 0.000 0.514 150 Q N 0.642 120.104 119.800 -0.563 0.000 2.204 150 Q HA 0.323 4.699 4.340 0.060 0.000 0.209 150 Q C 1.129 177.161 176.000 0.053 0.000 0.861 150 Q CA 0.462 56.103 55.803 -0.270 0.000 0.971 150 Q CB 0.081 28.631 28.738 -0.314 0.000 1.095 150 Q HN 0.751 nan 8.270 nan 0.000 0.486 151 G N 1.423 110.255 108.800 0.052 0.000 2.176 151 G HA2 -0.265 3.731 3.960 0.060 0.000 0.252 151 G HA3 -0.265 3.731 3.960 0.060 0.000 0.252 151 G C 0.021 175.167 174.900 0.410 0.000 1.024 151 G CA 0.140 45.464 45.100 0.373 0.000 0.755 151 G HN 0.354 nan 8.290 nan 0.000 0.507 152 I N -0.169 120.594 120.570 0.321 0.000 2.545 152 I HA 0.530 4.736 4.170 0.060 0.000 0.292 152 I C 0.421 176.794 176.117 0.426 0.000 1.040 152 I CA -0.979 60.437 61.300 0.194 0.000 1.068 152 I CB 1.873 39.837 38.000 -0.060 0.000 1.251 152 I HN 0.002 nan 8.210 nan 0.000 0.424 153 M N 4.537 124.311 119.600 0.290 0.000 2.238 153 M HA 0.292 4.808 4.480 0.060 0.000 0.350 153 M C 1.019 177.464 176.300 0.241 0.000 1.138 153 M CA -0.578 54.906 55.300 0.307 0.000 1.040 153 M CB 1.656 34.303 32.600 0.080 0.000 1.639 153 M HN 0.605 nan 8.290 nan 0.000 0.451 154 H N 4.140 123.309 119.070 0.165 0.000 2.363 154 H HA 0.054 4.646 4.556 0.060 0.000 0.301 154 H C 0.459 175.721 175.328 -0.109 0.000 1.074 154 H CA 1.909 57.911 56.048 -0.077 0.000 1.354 154 H CB 0.513 30.067 29.762 -0.347 0.000 1.397 154 H HN 0.748 nan 8.280 nan 0.000 0.516 155 R N -0.135 120.417 120.500 0.087 0.000 3.989 155 R HA -0.186 4.190 4.340 0.060 0.000 0.377 155 R C -0.582 175.730 176.300 0.020 0.000 1.158 155 R CA 1.075 57.183 56.100 0.013 0.000 1.035 155 R CB -1.691 28.591 30.300 -0.030 0.000 1.557 155 R HN 0.348 nan 8.270 nan 0.000 0.551 156 D N -0.124 120.379 120.400 0.172 0.000 3.118 156 D HA 0.132 4.808 4.640 0.060 0.000 0.352 156 D C -0.686 175.609 176.300 -0.008 0.000 1.498 156 D CA -0.149 53.894 54.000 0.070 0.000 0.759 156 D CB 0.748 41.533 40.800 -0.025 0.000 1.251 156 D HN -0.017 nan 8.370 nan 0.000 0.504 157 V N 2.481 122.330 119.914 -0.109 0.000 2.521 157 V HA 0.312 4.467 4.120 0.060 0.000 0.286 157 V C 0.426 176.245 176.094 -0.458 0.000 1.034 157 V CA 0.544 62.636 62.300 -0.348 0.000 1.045 157 V CB 0.544 32.215 31.823 -0.253 0.000 0.974 157 V HN 0.335 nan 8.190 nan 0.000 0.480 158 K N 3.769 123.816 120.400 -0.589 0.000 2.660 158 K HA 0.419 4.775 4.320 0.060 0.000 0.285 158 K C -2.993 173.276 176.600 -0.552 0.000 0.997 158 K CA -1.507 54.193 56.287 -0.977 0.000 0.861 158 K CB 1.291 33.042 32.500 -1.249 0.000 1.469 158 K HN 0.081 nan 8.250 nan 0.000 0.395 159 P HA -0.194 nan 4.420 nan 0.000 0.217 159 P C 0.381 177.302 177.300 -0.632 0.000 1.151 159 P CA 1.631 64.306 63.100 -0.709 0.000 0.849 159 P CB -0.130 30.635 31.700 -1.557 0.000 0.787 160 H N -1.961 116.743 119.070 -0.610 0.000 2.489 160 H HA -0.022 4.569 4.556 0.059 0.000 0.293 160 H C 1.017 176.220 175.328 -0.208 0.000 1.066 160 H CA 1.014 56.907 56.048 -0.258 0.000 1.305 160 H CB -1.013 28.667 29.762 -0.137 0.000 1.386 160 H HN 0.175 nan 8.280 nan 0.000 0.551 161 N N 0.237 118.852 118.700 -0.142 0.000 2.238 161 N HA 0.096 4.872 4.740 0.060 0.000 0.222 161 N C -0.755 174.620 175.510 -0.225 0.000 1.133 161 N CA 0.113 53.055 53.050 -0.179 0.000 0.854 161 N CB 1.338 39.698 38.487 -0.211 0.000 1.041 161 N HN 0.044 nan 8.380 nan 0.000 0.510 162 V N 2.358 122.150 119.914 -0.202 0.000 2.305 162 V HA 0.329 4.485 4.120 0.060 0.000 0.275 162 V C -0.140 175.878 176.094 -0.127 0.000 1.020 162 V CA -0.536 61.660 62.300 -0.173 0.000 0.811 162 V CB 1.262 32.986 31.823 -0.165 0.000 1.031 162 V HN 0.071 nan 8.190 nan 0.000 0.439 163 M N 5.816 125.347 119.600 -0.116 0.000 2.162 163 M HA 0.509 5.025 4.480 0.060 0.000 0.356 163 M C -0.501 175.740 176.300 -0.097 0.000 1.303 163 M CA 0.168 55.407 55.300 -0.102 0.000 1.116 163 M CB 0.864 33.397 32.600 -0.112 0.000 1.632 163 M HN 0.370 nan 8.290 nan 0.000 0.469 164 I N 2.371 122.880 120.570 -0.102 0.000 2.447 164 I HA 0.202 4.407 4.170 0.060 0.000 0.287 164 I C -0.196 175.894 176.117 -0.044 0.000 1.023 164 I CA -0.630 60.595 61.300 -0.124 0.000 1.083 164 I CB 2.220 40.023 38.000 -0.328 0.000 1.245 164 I HN 0.499 nan 8.210 nan 0.000 0.434 165 D N 5.674 126.092 120.400 0.031 0.000 2.479 165 D HA 0.082 4.758 4.640 0.060 0.000 0.218 165 D C 1.035 177.451 176.300 0.192 0.000 1.131 165 D CA 0.105 54.155 54.000 0.082 0.000 0.916 165 D CB 0.501 41.342 40.800 0.068 0.000 1.022 165 D HN 0.593 nan 8.370 nan 0.000 0.515 166 H N 2.305 121.417 119.070 0.070 0.000 2.387 166 H HA -0.187 4.404 4.556 0.059 0.000 0.299 166 H C 1.392 176.809 175.328 0.149 0.000 1.099 166 H CA 1.411 57.550 56.048 0.151 0.000 1.315 166 H CB 0.729 30.558 29.762 0.112 0.000 1.380 166 H HN 0.402 nan 8.280 nan 0.000 0.513 167 E N 1.084 121.346 120.200 0.102 0.000 2.038 167 E HA -0.149 4.237 4.350 0.060 0.000 0.195 167 E C 2.079 178.694 176.600 0.025 0.000 1.000 167 E CA 1.390 57.798 56.400 0.012 0.000 0.803 167 E CB -0.422 29.303 29.700 0.042 0.000 0.750 167 E HN 0.539 nan 8.360 nan 0.000 0.448 168 L N -0.113 121.159 121.223 0.080 0.000 2.558 168 L HA 0.244 4.619 4.340 0.060 0.000 0.225 168 L C 0.429 177.377 176.870 0.130 0.000 1.128 168 L CA 0.239 55.130 54.840 0.085 0.000 0.868 168 L CB -0.193 41.921 42.059 0.091 0.000 1.006 168 L HN 0.103 nan 8.230 nan 0.000 0.454 169 R N 0.798 121.428 120.500 0.216 0.000 3.333 169 R HA -0.199 4.176 4.340 0.060 0.000 0.256 169 R C 0.075 176.649 176.300 0.458 0.000 1.010 169 R CA 0.581 56.918 56.100 0.395 0.000 0.680 169 R CB -1.636 28.723 30.300 0.099 0.000 1.102 169 R HN 0.282 nan 8.270 nan 0.000 0.440 170 K N 1.167 121.772 120.400 0.342 0.000 2.244 170 K HA 0.582 4.938 4.320 0.060 0.000 0.260 170 K C -0.906 175.803 176.600 0.182 0.000 0.951 170 K CA -0.773 55.652 56.287 0.229 0.000 0.826 170 K CB 1.325 33.902 32.500 0.128 0.000 1.108 170 K HN 0.185 nan 8.250 nan 0.000 0.433 171 L N 3.643 124.945 121.223 0.132 0.000 2.362 171 L HA 0.654 5.030 4.340 0.060 0.000 0.271 171 L C -1.282 175.585 176.870 -0.005 0.000 1.002 171 L CA -0.700 54.169 54.840 0.048 0.000 0.818 171 L CB 1.465 43.565 42.059 0.069 0.000 1.298 171 L HN 0.680 nan 8.230 nan 0.000 0.420 172 R N 4.377 124.856 120.500 -0.035 0.000 2.574 172 R HA 0.431 4.806 4.340 0.060 0.000 0.288 172 R C -1.524 174.749 176.300 -0.045 0.000 1.004 172 R CA -0.846 55.236 56.100 -0.031 0.000 0.895 172 R CB 2.002 32.277 30.300 -0.041 0.000 1.191 172 R HN 0.525 nan 8.270 nan 0.000 0.444 173 L N 5.431 126.657 121.223 0.006 0.000 2.278 173 L HA 0.443 4.819 4.340 0.060 0.000 0.287 173 L C 0.039 176.950 176.870 0.069 0.000 1.072 173 L CA -0.096 54.714 54.840 -0.050 0.000 0.819 173 L CB 0.119 42.160 42.059 -0.030 0.000 1.176 173 L HN 0.662 nan 8.230 nan 0.000 0.435 174 I N 0.578 121.086 120.570 -0.103 0.000 3.449 174 I HA 0.598 4.804 4.170 0.060 0.000 0.294 174 I C -0.275 175.713 176.117 -0.215 0.000 1.163 174 I CA -0.949 60.301 61.300 -0.084 0.000 1.010 174 I CB 0.990 38.900 38.000 -0.149 0.000 1.307 174 I HN 0.531 nan 8.210 nan 0.000 0.518 175 D N 1.292 121.612 120.400 -0.133 0.000 3.205 175 D HA -0.216 4.460 4.640 0.060 0.000 0.227 175 D C -0.813 175.301 176.300 -0.311 0.000 1.171 175 D CA 0.749 54.678 54.000 -0.119 0.000 0.929 175 D CB -0.433 40.312 40.800 -0.091 0.000 0.900 175 D HN 0.645 nan 8.370 nan 0.000 0.404 176 W N 1.128 122.350 121.300 -0.129 0.000 3.391 176 W HA 0.417 5.110 4.660 0.054 0.000 0.372 176 W C 2.146 178.530 176.519 -0.225 0.000 1.171 176 W CA 0.069 57.260 57.345 -0.257 0.000 1.862 176 W CB 0.068 29.439 29.460 -0.148 0.000 1.048 176 W HN 0.436 nan 8.180 nan 0.000 0.726 177 G N -0.047 108.713 108.800 -0.067 0.000 2.509 177 G HA2 -0.139 3.857 3.960 0.060 0.000 0.218 177 G HA3 -0.139 3.857 3.960 0.060 0.000 0.218 177 G C 1.190 175.985 174.900 -0.176 0.000 1.124 177 G CA 0.556 45.599 45.100 -0.094 0.000 0.776 177 G HN 0.320 nan 8.290 nan 0.000 0.547 178 L N 0.077 121.171 121.223 -0.216 0.000 2.766 178 L HA 0.391 4.767 4.340 0.060 0.000 0.242 178 L C 1.606 178.377 176.870 -0.165 0.000 1.136 178 L CA -0.433 54.295 54.840 -0.188 0.000 0.933 178 L CB 0.261 42.220 42.059 -0.167 0.000 1.241 178 L HN 0.189 nan 8.230 nan 0.000 0.522 179 A N 0.723 123.425 122.820 -0.196 0.000 2.448 179 A HA 0.313 4.669 4.320 0.060 0.000 0.239 179 A C -0.085 177.453 177.584 -0.077 0.000 1.080 179 A CA 0.409 52.378 52.037 -0.112 0.000 0.779 179 A CB 0.604 19.634 19.000 0.050 0.000 1.026 179 A HN 0.232 nan 8.150 nan 0.000 0.499 180 E N -0.590 119.578 120.200 -0.053 0.000 2.412 180 E HA 0.592 4.977 4.350 0.060 0.000 0.279 180 E C -1.699 174.900 176.600 -0.003 0.000 0.984 180 E CA -0.613 55.800 56.400 0.021 0.000 0.788 180 E CB 0.696 30.463 29.700 0.111 0.000 1.277 180 E HN 0.368 nan 8.360 nan 0.000 0.455 181 F N 1.970 122.036 119.950 0.193 0.000 2.399 181 F HA 0.281 4.844 4.527 0.061 0.000 0.342 181 F C -0.020 175.772 175.800 -0.013 0.000 1.106 181 F CA -0.164 57.907 58.000 0.119 0.000 1.196 181 F CB 0.573 39.673 39.000 0.167 0.000 1.163 181 F HN 0.358 nan 8.300 nan 0.000 0.547 182 Y N 3.052 123.320 120.300 -0.052 0.000 2.327 182 Y HA 0.361 4.951 4.550 0.066 0.000 0.336 182 Y C -0.924 174.798 175.900 -0.297 0.000 1.035 182 Y CA -0.799 57.195 58.100 -0.176 0.000 1.165 182 Y CB 0.073 38.273 38.460 -0.435 0.000 1.181 182 Y HN 0.542 nan 8.280 nan 0.000 0.494 183 H N 6.476 125.097 119.070 -0.749 0.000 2.658 183 H HA 0.344 4.937 4.556 0.062 0.000 0.337 183 H C -2.547 172.251 175.328 -0.884 0.000 1.009 183 H CA -2.247 53.390 56.048 -0.685 0.000 1.231 183 H CB 1.335 30.823 29.762 -0.457 0.000 1.508 183 H HN 0.547 nan 8.280 nan 0.000 0.517 184 P HA -0.047 nan 4.420 nan 0.000 0.260 184 P C 1.041 178.241 177.300 -0.167 0.000 1.172 184 P CA 1.581 64.528 63.100 -0.256 0.000 0.760 184 P CB 0.543 32.221 31.700 -0.036 0.000 0.773 185 G N 2.107 110.858 108.800 -0.082 0.000 2.234 185 G HA2 -0.315 3.681 3.960 0.060 0.000 0.260 185 G HA3 -0.315 3.681 3.960 0.060 0.000 0.260 185 G C 0.365 175.174 174.900 -0.153 0.000 0.987 185 G CA 0.198 45.253 45.100 -0.076 0.000 0.625 185 G HN 0.681 nan 8.290 nan 0.000 0.532 186 K N 1.499 121.747 120.400 -0.254 0.000 2.401 186 K HA 0.333 4.688 4.320 0.060 0.000 0.278 186 K C -0.011 176.287 176.600 -0.504 0.000 1.018 186 K CA 0.080 56.102 56.287 -0.443 0.000 0.981 186 K CB 0.140 32.233 32.500 -0.679 0.000 0.933 186 K HN 0.417 nan 8.250 nan 0.000 0.477 187 E N 3.791 123.723 120.200 -0.447 0.000 2.046 187 E HA 0.107 4.493 4.350 0.060 0.000 0.279 187 E C -1.058 175.303 176.600 -0.398 0.000 0.989 187 E CA -0.414 55.800 56.400 -0.310 0.000 0.798 187 E CB 0.573 30.172 29.700 -0.169 0.000 1.086 187 E HN 0.393 nan 8.360 nan 0.000 0.399 188 Y N 1.184 121.323 120.300 -0.269 0.000 2.392 188 Y HA 0.112 4.699 4.550 0.061 0.000 0.323 188 Y C 1.025 176.902 175.900 -0.039 0.000 1.291 188 Y CA -0.865 57.108 58.100 -0.212 0.000 1.345 188 Y CB 0.571 38.744 38.460 -0.478 0.000 1.320 188 Y HN 0.405 nan 8.280 nan 0.000 0.518 189 N N 0.596 119.441 118.700 0.240 0.000 2.497 189 N HA 0.031 4.807 4.740 0.060 0.000 0.271 189 N C 0.488 176.169 175.510 0.285 0.000 1.142 189 N CA 0.022 53.189 53.050 0.195 0.000 0.965 189 N CB 1.454 40.034 38.487 0.154 0.000 1.077 189 N HN 0.607 nan 8.380 nan 0.000 0.462 190 V N 1.960 122.002 119.914 0.214 0.000 3.541 190 V HA 0.190 4.346 4.120 0.060 0.000 0.267 190 V C 0.928 177.070 176.094 0.079 0.000 1.213 190 V CA 0.548 62.957 62.300 0.182 0.000 1.149 190 V CB -0.447 31.448 31.823 0.119 0.000 0.822 190 V HN 0.482 nan 8.190 nan 0.000 0.462 191 R N 2.084 122.633 120.500 0.082 0.000 4.556 191 R HA 0.434 4.810 4.340 0.060 0.000 0.197 191 R C -0.266 176.062 176.300 0.047 0.000 1.791 191 R CA 0.222 56.352 56.100 0.050 0.000 1.526 191 R CB 0.093 30.423 30.300 0.051 0.000 1.410 191 R HN 0.647 nan 8.270 nan 0.000 0.826 192 V N -3.154 116.775 119.914 0.024 0.000 3.156 192 V HA 0.938 5.094 4.120 0.060 0.000 0.311 192 V C 0.196 176.284 176.094 -0.010 0.000 1.208 192 V CA -0.720 61.585 62.300 0.009 0.000 1.063 192 V CB 1.521 33.353 31.823 0.015 0.000 1.098 192 V HN 0.580 nan 8.190 nan 0.000 0.452 193 A N 0.661 123.477 122.820 -0.007 0.000 6.848 193 A HA 0.045 4.401 4.320 0.060 0.000 0.247 193 A C 0.188 177.794 177.584 0.036 0.000 2.199 193 A CA 0.559 52.607 52.037 0.018 0.000 0.681 193 A CB -2.280 16.742 19.000 0.037 0.000 1.069 193 A HN 2.195 nan 8.150 nan 0.000 0.381 194 S N -0.388 115.363 115.700 0.084 0.000 2.475 194 S HA 0.543 5.049 4.470 0.060 0.000 0.298 194 S C 1.265 175.919 174.600 0.090 0.000 1.119 194 S CA 0.108 58.347 58.200 0.065 0.000 1.085 194 S CB 1.641 64.875 63.200 0.056 0.000 1.028 194 S HN 0.946 nan 8.310 nan 0.000 0.489 195 R N 1.314 121.766 120.500 -0.080 0.000 2.224 195 R HA -0.266 4.110 4.340 0.060 0.000 0.251 195 R C 1.029 177.315 176.300 -0.024 0.000 1.123 195 R CA 2.329 58.355 56.100 -0.122 0.000 0.944 195 R CB -0.585 29.550 30.300 -0.275 0.000 0.910 195 R HN 0.759 nan 8.270 nan 0.000 0.440 196 Y N -1.153 119.166 120.300 0.032 0.000 2.483 196 Y HA -0.107 4.478 4.550 0.058 0.000 0.291 196 Y C 1.366 177.041 175.900 -0.375 0.000 1.143 196 Y CA 0.727 58.713 58.100 -0.190 0.000 1.289 196 Y CB -0.186 38.038 38.460 -0.393 0.000 0.983 196 Y HN 0.107 nan 8.280 nan 0.000 0.556 197 F N -0.464 119.670 119.950 0.306 0.000 2.654 197 F HA 0.253 4.815 4.527 0.058 0.000 0.303 197 F C 0.652 176.622 175.800 0.283 0.000 1.099 197 F CA -0.838 57.341 58.000 0.299 0.000 1.270 197 F CB -0.006 39.098 39.000 0.173 0.000 1.024 197 F HN -0.331 nan 8.300 nan 0.000 0.548 198 K N 1.243 121.805 120.400 0.270 0.000 2.322 198 K HA 0.357 4.712 4.320 0.060 0.000 0.283 198 K C 0.774 177.325 176.600 -0.081 0.000 1.042 198 K CA -0.256 56.084 56.287 0.087 0.000 0.958 198 K CB 0.792 33.290 32.500 -0.003 0.000 0.984 198 K HN 0.223 nan 8.250 nan 0.000 0.473 199 G N 3.129 111.755 108.800 -0.289 0.000 2.539 199 G HA2 0.093 4.089 3.960 0.060 0.000 0.258 199 G HA3 0.093 4.089 3.960 0.060 0.000 0.258 199 G C -1.778 172.689 174.900 -0.722 0.000 1.202 199 G CA -1.345 43.220 45.100 -0.892 0.000 0.851 199 G HN 0.353 nan 8.290 nan 0.000 0.556 200 P HA -0.171 nan 4.420 nan 0.000 0.216 200 P C 1.928 179.131 177.300 -0.161 0.000 1.150 200 P CA 1.586 64.415 63.100 -0.452 0.000 0.843 200 P CB 0.211 31.632 31.700 -0.465 0.000 0.787 201 E N 0.245 120.349 120.200 -0.160 0.000 2.085 201 E HA -0.184 4.202 4.350 0.060 0.000 0.194 201 E C 1.935 178.485 176.600 -0.084 0.000 0.994 201 E CA 1.356 57.723 56.400 -0.055 0.000 0.801 201 E CB -1.430 28.164 29.700 -0.177 0.000 0.743 201 E HN 0.295 nan 8.360 nan 0.000 0.453 202 L N 0.379 121.497 121.223 -0.174 0.000 2.109 202 L HA -0.055 4.320 4.340 0.060 0.000 0.207 202 L C 2.784 179.620 176.870 -0.056 0.000 1.086 202 L CA 0.718 55.485 54.840 -0.121 0.000 0.760 202 L CB -0.439 41.512 42.059 -0.180 0.000 0.910 202 L HN 0.057 nan 8.230 nan 0.000 0.437 203 L N -0.067 121.111 121.223 -0.074 0.000 2.376 203 L HA -0.067 4.308 4.340 0.060 0.000 0.219 203 L C 1.790 178.672 176.870 0.020 0.000 1.133 203 L CA 0.455 55.281 54.840 -0.023 0.000 0.816 203 L CB -0.232 41.798 42.059 -0.049 0.000 0.933 203 L HN 0.267 nan 8.230 nan 0.000 0.449 204 V N -5.384 114.541 119.914 0.018 0.000 3.276 204 V HA 0.234 4.390 4.120 0.060 0.000 0.319 204 V C 0.133 176.239 176.094 0.021 0.000 1.427 204 V CA -0.417 61.901 62.300 0.029 0.000 1.102 204 V CB -0.077 31.771 31.823 0.041 0.000 1.020 204 V HN 0.389 nan 8.190 nan 0.000 0.456 205 D N 0.227 120.643 120.400 0.026 0.000 2.870 205 D HA -0.205 4.471 4.640 0.060 0.000 0.228 205 D C 0.133 176.454 176.300 0.035 0.000 1.147 205 D CA 1.036 55.058 54.000 0.037 0.000 0.757 205 D CB -0.906 39.914 40.800 0.034 0.000 1.091 205 D HN 0.609 nan 8.370 nan 0.000 0.429 206 L N 1.069 122.307 121.223 0.025 0.000 2.342 206 L HA 0.065 4.441 4.340 0.060 0.000 0.285 206 L C 1.610 178.535 176.870 0.092 0.000 1.095 206 L CA -0.055 54.788 54.840 0.006 0.000 0.843 206 L CB 0.471 42.482 42.059 -0.080 0.000 1.201 206 L HN -0.047 nan 8.230 nan 0.000 0.445 207 Q N 1.394 121.236 119.800 0.070 0.000 2.269 207 Q HA -0.055 4.321 4.340 0.060 0.000 0.201 207 Q C -0.020 175.953 176.000 -0.046 0.000 0.946 207 Q CA 0.785 56.630 55.803 0.070 0.000 0.877 207 Q CB 0.236 28.983 28.738 0.015 0.000 0.963 207 Q HN 0.778 nan 8.270 nan 0.000 0.472 208 D N 0.530 120.917 120.400 -0.023 0.000 2.994 208 D HA -0.016 4.660 4.640 0.060 0.000 0.240 208 D C -0.165 176.141 176.300 0.011 0.000 1.195 208 D CA -0.345 53.647 54.000 -0.013 0.000 0.957 208 D CB -0.795 40.020 40.800 0.025 0.000 1.105 208 D HN 0.166 nan 8.370 nan 0.000 0.477 209 Y N -0.154 120.158 120.300 0.020 0.000 2.344 209 Y HA 0.567 5.152 4.550 0.058 0.000 0.330 209 Y C 0.234 176.081 175.900 -0.088 0.000 1.330 209 Y CA -1.140 56.857 58.100 -0.172 0.000 1.479 209 Y CB 0.414 38.724 38.460 -0.250 0.000 1.428 209 Y HN 0.121 nan 8.280 nan 0.000 0.544 210 D N -2.889 117.558 120.400 0.077 0.000 3.158 210 D HA 0.182 4.858 4.640 0.060 0.000 0.314 210 D C 0.252 176.368 176.300 -0.306 0.000 1.308 210 D CA -0.713 53.104 54.000 -0.305 0.000 1.001 210 D CB 0.030 40.449 40.800 -0.635 0.000 1.389 210 D HN 0.349 nan 8.370 nan 0.000 0.595 211 Y N 0.405 120.481 120.300 -0.374 0.000 2.241 211 Y HA -0.151 4.439 4.550 0.066 0.000 0.286 211 Y C 2.674 178.383 175.900 -0.319 0.000 1.166 211 Y CA 1.615 59.385 58.100 -0.550 0.000 1.203 211 Y CB -1.143 36.727 38.460 -0.984 0.000 0.977 211 Y HN 0.419 nan 8.280 nan 0.000 0.529 212 S N 0.022 115.718 115.700 -0.007 0.000 2.440 212 S HA -0.226 4.280 4.470 0.060 0.000 0.240 212 S C 1.950 176.615 174.600 0.108 0.000 1.014 212 S CA 1.191 59.445 58.200 0.090 0.000 0.980 212 S CB -0.907 62.387 63.200 0.157 0.000 0.775 212 S HN 0.434 nan 8.310 nan 0.000 0.499 213 L N 2.594 123.837 121.223 0.033 0.000 2.042 213 L HA -0.102 4.274 4.340 0.060 0.000 0.210 213 L C 1.573 178.506 176.870 0.105 0.000 1.076 213 L CA 2.087 56.923 54.840 -0.007 0.000 0.749 213 L CB -0.938 41.000 42.059 -0.201 0.000 0.893 213 L HN 0.090 nan 8.230 nan 0.000 0.432 214 D N -0.798 119.680 120.400 0.131 0.000 2.218 214 D HA -0.155 4.521 4.640 0.060 0.000 0.204 214 D C 2.133 178.527 176.300 0.156 0.000 0.976 214 D CA 1.094 55.195 54.000 0.169 0.000 0.853 214 D CB -0.084 40.890 40.800 0.289 0.000 0.939 214 D HN 0.355 nan 8.370 nan 0.000 0.481 215 M N -0.754 118.949 119.600 0.173 0.000 2.319 215 M HA -0.076 4.440 4.480 0.060 0.000 0.265 215 M C 2.031 178.381 176.300 0.084 0.000 1.068 215 M CA 0.547 55.914 55.300 0.111 0.000 1.118 215 M CB -0.947 31.721 32.600 0.113 0.000 1.395 215 M HN 0.299 nan 8.290 nan 0.000 0.435 216 W N 1.230 122.536 121.300 0.011 0.000 2.407 216 W HA -0.115 4.580 4.660 0.058 0.000 0.305 216 W C 1.902 178.463 176.519 0.071 0.000 1.196 216 W CA 1.571 58.926 57.345 0.017 0.000 1.311 216 W CB -0.425 29.037 29.460 0.004 0.000 1.135 216 W HN 0.184 nan 8.180 nan 0.000 0.514 217 S N 1.632 117.509 115.700 0.295 0.000 2.370 217 S HA -0.252 4.254 4.470 0.060 0.000 0.226 217 S C 1.758 176.437 174.600 0.132 0.000 1.033 217 S CA 1.684 60.058 58.200 0.290 0.000 1.011 217 S CB -0.909 62.435 63.200 0.240 0.000 0.852 217 S HN 0.287 nan 8.310 nan 0.000 0.457 218 L N 2.133 123.369 121.223 0.022 0.000 2.046 218 L HA 0.017 4.392 4.340 0.060 0.000 0.208 218 L C 2.261 179.080 176.870 -0.085 0.000 1.077 218 L CA 1.990 56.810 54.840 -0.033 0.000 0.747 218 L CB -1.273 40.753 42.059 -0.055 0.000 0.896 218 L HN 0.299 nan 8.230 nan 0.000 0.432 219 G N -1.288 107.381 108.800 -0.218 0.000 2.422 219 G HA2 -0.274 3.722 3.960 0.060 0.000 0.218 219 G HA3 -0.274 3.722 3.960 0.060 0.000 0.218 219 G C 1.570 176.266 174.900 -0.340 0.000 1.146 219 G CA 1.019 45.895 45.100 -0.373 0.000 0.769 219 G HN 0.544 nan 8.290 nan 0.000 0.547 220 C N 0.053 119.198 119.300 -0.259 0.000 2.432 220 C HA 0.034 4.530 4.460 0.060 0.000 0.277 220 C C 2.776 177.772 174.990 0.010 0.000 1.249 220 C CA 1.170 60.121 59.018 -0.111 0.000 1.725 220 C CB -0.843 26.952 27.740 0.092 0.000 2.028 220 C HN 0.574 nan 8.230 nan 0.000 0.477 221 M N -0.297 119.419 119.600 0.192 0.000 2.086 221 M HA -0.170 4.346 4.480 0.060 0.000 0.261 221 M C 2.055 178.384 176.300 0.048 0.000 1.067 221 M CA 2.056 57.484 55.300 0.214 0.000 1.116 221 M CB -0.413 32.268 32.600 0.135 0.000 1.348 221 M HN 0.385 nan 8.290 nan 0.000 0.407 222 F N 0.891 120.727 119.950 -0.189 0.000 2.134 222 F HA -0.098 4.475 4.527 0.077 0.000 0.299 222 F C 2.269 177.810 175.800 -0.431 0.000 1.097 222 F CA 1.574 59.406 58.000 -0.281 0.000 1.264 222 F CB -0.817 37.995 39.000 -0.313 0.000 1.001 222 F HN 0.210 nan 8.300 nan 0.000 0.479 223 A N 0.159 122.623 122.820 -0.594 0.000 1.902 223 A HA -0.063 4.292 4.320 0.060 0.000 0.217 223 A C 2.513 179.732 177.584 -0.608 0.000 1.181 223 A CA 1.676 53.154 52.037 -0.930 0.000 0.623 223 A CB -1.796 16.323 19.000 -1.467 0.000 0.818 223 A HN 0.497 nan 8.150 nan 0.000 0.443 224 G N -0.781 107.837 108.800 -0.304 0.000 2.422 224 G HA2 -0.192 3.804 3.960 0.060 0.000 0.218 224 G HA3 -0.192 3.804 3.960 0.060 0.000 0.218 224 G C 1.621 176.474 174.900 -0.079 0.000 1.146 224 G CA 1.203 46.278 45.100 -0.042 0.000 0.769 224 G HN 0.487 nan 8.290 nan 0.000 0.547 225 M N 0.392 119.859 119.600 -0.222 0.000 2.123 225 M HA 0.104 4.620 4.480 0.060 0.000 0.263 225 M C 2.606 178.662 176.300 -0.408 0.000 1.069 225 M CA 1.301 56.438 55.300 -0.271 0.000 1.133 225 M CB -0.349 32.037 32.600 -0.356 0.000 1.356 225 M HN 0.418 nan 8.290 nan 0.000 0.415 226 I N -2.953 117.173 120.570 -0.741 0.000 2.546 226 I HA -0.116 4.089 4.170 0.060 0.000 0.255 226 I C 1.209 176.929 176.117 -0.661 0.000 1.163 226 I CA 1.337 62.138 61.300 -0.832 0.000 1.457 226 I CB -0.355 36.884 38.000 -1.268 0.000 1.092 226 I HN 0.054 nan 8.210 nan 0.000 0.434 227 F N 1.612 121.383 119.950 -0.298 0.000 2.727 227 F HA 0.373 4.937 4.527 0.061 0.000 0.302 227 F C 0.614 176.399 175.800 -0.026 0.000 1.097 227 F CA -0.623 57.308 58.000 -0.116 0.000 1.330 227 F CB -0.100 38.865 39.000 -0.057 0.000 1.084 227 F HN -0.035 nan 8.300 nan 0.000 0.578 228 R N 1.379 121.926 120.500 0.079 0.000 3.264 228 R HA -0.239 4.136 4.340 0.060 0.000 0.251 228 R C -0.117 176.252 176.300 0.116 0.000 0.971 228 R CA 0.386 56.541 56.100 0.093 0.000 0.658 228 R CB -1.986 28.376 30.300 0.104 0.000 1.095 228 R HN 0.418 nan 8.270 nan 0.000 0.443 229 K N 0.771 121.251 120.400 0.134 0.000 2.705 229 K HA 0.179 4.535 4.320 0.060 0.000 0.238 229 K C -0.934 175.706 176.600 0.067 0.000 0.996 229 K CA -0.378 55.966 56.287 0.095 0.000 1.007 229 K CB 1.143 33.726 32.500 0.139 0.000 1.206 229 K HN -0.020 nan 8.250 nan 0.000 0.488 230 E N 4.914 125.126 120.200 0.020 0.000 2.165 230 E HA 0.365 4.751 4.350 0.060 0.000 0.266 230 E C -2.322 174.197 176.600 -0.134 0.000 0.889 230 E CA -1.815 54.602 56.400 0.027 0.000 0.756 230 E CB 1.787 31.585 29.700 0.164 0.000 1.131 230 E HN 0.547 nan 8.360 nan 0.000 0.411 231 P HA 0.163 nan 4.420 nan 0.000 0.281 231 P C 0.620 177.803 177.300 -0.194 0.000 1.249 231 P CA -0.461 62.503 63.100 -0.226 0.000 0.810 231 P CB 0.825 32.192 31.700 -0.555 0.000 1.008 232 F N 1.123 120.886 119.950 -0.312 0.000 2.102 232 F HA 0.027 4.593 4.527 0.064 0.000 0.298 232 F C 0.627 176.140 175.800 -0.479 0.000 1.105 232 F CA 1.034 58.758 58.000 -0.460 0.000 1.239 232 F CB -0.212 38.384 39.000 -0.674 0.000 0.991 232 F HN 0.064 nan 8.300 nan 0.000 0.474 233 F N 0.316 120.195 119.950 -0.119 0.000 2.308 233 F HA 0.195 4.757 4.527 0.057 0.000 0.370 233 F C -0.726 175.038 175.800 -0.061 0.000 1.100 233 F CA -1.024 56.914 58.000 -0.104 0.000 1.108 233 F CB -0.102 38.937 39.000 0.065 0.000 1.293 233 F HN -0.165 nan 8.300 nan 0.000 0.478 234 Y N 3.146 123.368 120.300 -0.130 0.000 2.880 234 Y HA 0.602 5.187 4.550 0.059 0.000 0.329 234 Y C 0.318 176.139 175.900 -0.131 0.000 1.156 234 Y CA -1.369 56.579 58.100 -0.253 0.000 1.348 234 Y CB 0.278 38.544 38.460 -0.322 0.000 1.280 234 Y HN 0.546 nan 8.280 nan 0.000 0.516 235 G N 2.796 111.562 108.800 -0.058 0.000 2.389 235 G HA2 0.176 4.171 3.960 0.060 0.000 0.317 235 G HA3 0.176 4.171 3.960 0.060 0.000 0.317 235 G C 0.219 174.990 174.900 -0.216 0.000 1.137 235 G CA -0.368 44.616 45.100 -0.193 0.000 0.870 235 G HN 0.693 nan 8.290 nan 0.000 0.496 236 H N 0.486 119.475 119.070 -0.135 0.000 2.415 236 H HA 0.056 4.648 4.556 0.060 0.000 0.297 236 H C 0.432 175.730 175.328 -0.051 0.000 1.048 236 H CA 1.370 57.351 56.048 -0.111 0.000 1.365 236 H CB 0.501 30.195 29.762 -0.114 0.000 1.421 236 H HN 0.713 nan 8.280 nan 0.000 0.533 237 D N -1.488 118.956 120.400 0.072 0.000 2.614 237 D HA 0.090 4.766 4.640 0.060 0.000 0.264 237 D C 0.776 177.071 176.300 -0.007 0.000 1.092 237 D CA -0.764 53.242 54.000 0.010 0.000 1.071 237 D CB 0.310 41.104 40.800 -0.011 0.000 1.443 237 D HN -0.305 nan 8.370 nan 0.000 0.528 238 N N -0.622 118.045 118.700 -0.056 0.000 2.205 238 N HA -0.162 4.614 4.740 0.060 0.000 0.186 238 N C 1.280 176.826 175.510 0.059 0.000 1.015 238 N CA 1.145 54.175 53.050 -0.034 0.000 0.862 238 N CB -0.449 37.992 38.487 -0.077 0.000 0.986 238 N HN 0.442 nan 8.380 nan 0.000 0.429 239 H N 0.389 119.459 119.070 0.001 0.000 2.326 239 H HA -0.051 4.540 4.556 0.059 0.000 0.301 239 H C 1.562 176.890 175.328 0.001 0.000 1.081 239 H CA 1.045 57.095 56.048 0.002 0.000 1.334 239 H CB -0.604 29.163 29.762 0.009 0.000 1.385 239 H HN 0.255 nan 8.280 nan 0.000 0.504 240 D N 0.133 120.613 120.400 0.134 0.000 2.178 240 D HA -0.142 4.533 4.640 0.060 0.000 0.201 240 D C 2.247 178.558 176.300 0.019 0.000 0.980 240 D CA 0.867 54.897 54.000 0.051 0.000 0.842 240 D CB 0.116 40.923 40.800 0.013 0.000 0.948 240 D HN 0.136 nan 8.370 nan 0.000 0.472 241 Q N -0.196 119.623 119.800 0.032 0.000 2.096 241 Q HA -0.106 4.270 4.340 0.060 0.000 0.204 241 Q C 1.981 177.982 176.000 0.002 0.000 0.982 241 Q CA 1.082 56.906 55.803 0.034 0.000 0.850 241 Q CB -0.627 28.137 28.738 0.043 0.000 0.901 241 Q HN 0.393 nan 8.270 nan 0.000 0.422 242 L N -0.738 120.492 121.223 0.012 0.000 2.093 242 L HA -0.061 4.315 4.340 0.060 0.000 0.208 242 L C 2.019 178.899 176.870 0.017 0.000 1.085 242 L CA 1.266 56.106 54.840 -0.000 0.000 0.755 242 L CB -0.570 41.503 42.059 0.024 0.000 0.904 242 L HN 0.126 nan 8.230 nan 0.000 0.435 243 V N -0.163 119.766 119.914 0.025 0.000 2.295 243 V HA -0.270 3.886 4.120 0.060 0.000 0.246 243 V C 2.693 178.782 176.094 -0.009 0.000 1.049 243 V CA 1.709 64.025 62.300 0.025 0.000 1.024 243 V CB -0.746 31.092 31.823 0.025 0.000 0.648 243 V HN 0.399 nan 8.190 nan 0.000 0.447 244 K N -0.088 120.308 120.400 -0.007 0.000 2.063 244 K HA -0.074 4.282 4.320 0.060 0.000 0.208 244 K C 2.001 178.641 176.600 0.067 0.000 1.048 244 K CA 1.546 57.850 56.287 0.027 0.000 0.928 244 K CB -0.598 31.947 32.500 0.075 0.000 0.713 244 K HN 0.443 nan 8.250 nan 0.000 0.442 245 I N 0.936 121.456 120.570 -0.084 0.000 2.202 245 I HA -0.247 3.959 4.170 0.060 0.000 0.242 245 I C 2.444 178.575 176.117 0.023 0.000 1.091 245 I CA 1.118 62.256 61.300 -0.270 0.000 1.368 245 I CB -0.421 37.349 38.000 -0.383 0.000 1.058 245 I HN 0.042 nan 8.210 nan 0.000 0.410 246 A N 0.787 123.666 122.820 0.098 0.000 1.940 246 A HA -0.213 4.142 4.320 0.060 0.000 0.219 246 A C 2.247 179.901 177.584 0.117 0.000 1.176 246 A CA 1.519 53.678 52.037 0.203 0.000 0.631 246 A CB -0.451 18.672 19.000 0.204 0.000 0.814 246 A HN 0.326 nan 8.150 nan 0.000 0.446 247 K N -0.539 119.829 120.400 -0.053 0.000 2.362 247 K HA 0.006 4.362 4.320 0.060 0.000 0.200 247 K C 1.556 178.153 176.600 -0.006 0.000 1.046 247 K CA 1.102 57.272 56.287 -0.195 0.000 0.952 247 K CB -0.083 32.236 32.500 -0.303 0.000 0.753 247 K HN 0.412 nan 8.250 nan 0.000 0.466 248 V N 0.792 120.769 119.914 0.104 0.000 2.599 248 V HA -0.065 4.091 4.120 0.060 0.000 0.237 248 V C 1.964 178.078 176.094 0.034 0.000 1.081 248 V CA 0.725 63.115 62.300 0.150 0.000 1.107 248 V CB -0.132 31.919 31.823 0.379 0.000 0.808 248 V HN 0.169 nan 8.190 nan 0.000 0.486 249 L N 0.488 121.746 121.223 0.059 0.000 2.376 249 L HA 0.311 4.687 4.340 0.060 0.000 0.219 249 L C 1.093 178.040 176.870 0.129 0.000 1.133 249 L CA 0.960 55.797 54.840 -0.004 0.000 0.816 249 L CB -0.785 41.145 42.059 -0.215 0.000 0.933 249 L HN 0.605 nan 8.230 nan 0.000 0.449 250 G N -0.193 108.720 108.800 0.188 0.000 2.719 250 G HA2 -0.228 3.768 3.960 0.060 0.000 0.686 250 G HA3 -0.228 3.768 3.960 0.060 0.000 0.686 250 G C 0.518 175.577 174.900 0.264 0.000 1.201 250 G CA -0.171 45.050 45.100 0.201 0.000 0.768 250 G HN 0.172 nan 8.290 nan 0.000 0.629 251 T N -1.652 113.008 114.554 0.177 0.000 3.023 251 T HA 0.062 4.448 4.350 0.060 0.000 0.266 251 T C 1.535 176.255 174.700 0.032 0.000 1.093 251 T CA 1.841 63.995 62.100 0.091 0.000 1.129 251 T CB 0.013 68.910 68.868 0.048 0.000 0.899 251 T HN 0.452 nan 8.240 nan 0.000 0.491 252 D N 2.027 122.465 120.400 0.063 0.000 2.097 252 D HA 0.027 4.703 4.640 0.060 0.000 0.195 252 D C 2.386 178.716 176.300 0.051 0.000 0.989 252 D CA 1.507 55.534 54.000 0.045 0.000 0.827 252 D CB -0.791 40.042 40.800 0.055 0.000 0.966 252 D HN 0.537 nan 8.370 nan 0.000 0.456 253 G N 0.151 109.025 108.800 0.124 0.000 2.443 253 G HA2 -0.179 3.817 3.960 0.060 0.000 0.219 253 G HA3 -0.179 3.817 3.960 0.060 0.000 0.219 253 G C 1.507 176.350 174.900 -0.095 0.000 1.131 253 G CA 0.404 45.609 45.100 0.175 0.000 0.775 253 G HN 0.231 nan 8.290 nan 0.000 0.547 254 L N 0.966 121.916 121.223 -0.456 0.000 2.056 254 L HA 0.076 4.452 4.340 0.060 0.000 0.207 254 L C 2.214 178.944 176.870 -0.233 0.000 1.078 254 L CA 1.917 56.272 54.840 -0.808 0.000 0.749 254 L CB -0.824 40.839 42.059 -0.661 0.000 0.901 254 L HN 0.265 nan 8.230 nan 0.000 0.433 255 N N -1.285 117.344 118.700 -0.118 0.000 2.188 255 N HA -0.155 4.621 4.740 0.060 0.000 0.184 255 N C 1.748 177.250 175.510 -0.013 0.000 1.018 255 N CA 1.193 54.213 53.050 -0.051 0.000 0.858 255 N CB -0.051 38.414 38.487 -0.035 0.000 0.989 255 N HN 0.218 nan 8.380 nan 0.000 0.426 256 V N 0.632 120.555 119.914 0.015 0.000 2.343 256 V HA -0.251 3.905 4.120 0.060 0.000 0.247 256 V C 1.894 178.044 176.094 0.092 0.000 1.051 256 V CA 1.486 63.814 62.300 0.047 0.000 1.036 256 V CB -0.679 31.189 31.823 0.076 0.000 0.654 256 V HN 0.362 nan 8.190 nan 0.000 0.451 257 Y N 0.691 120.981 120.300 -0.017 0.000 2.114 257 Y HA -0.206 4.380 4.550 0.060 0.000 0.284 257 Y C 2.219 178.187 175.900 0.113 0.000 1.143 257 Y CA 1.609 59.755 58.100 0.077 0.000 1.135 257 Y CB -0.478 37.994 38.460 0.019 0.000 0.980 257 Y HN 0.135 nan 8.280 nan 0.000 0.499 258 L N 0.254 121.455 121.223 -0.037 0.000 2.079 258 L HA -0.288 4.088 4.340 0.060 0.000 0.210 258 L C 2.165 178.979 176.870 -0.092 0.000 1.081 258 L CA 1.539 56.306 54.840 -0.122 0.000 0.752 258 L CB -0.679 41.341 42.059 -0.065 0.000 0.896 258 L HN 0.306 nan 8.230 nan 0.000 0.433 259 N N 0.151 118.812 118.700 -0.065 0.000 2.216 259 N HA -0.179 4.597 4.740 0.060 0.000 0.183 259 N C 1.769 177.212 175.510 -0.112 0.000 1.017 259 N CA 1.025 54.033 53.050 -0.069 0.000 0.861 259 N CB -0.152 38.305 38.487 -0.049 0.000 0.986 259 N HN 0.342 nan 8.380 nan 0.000 0.428 260 K N 0.261 120.565 120.400 -0.160 0.000 2.063 260 K HA -0.134 4.222 4.320 0.060 0.000 0.208 260 K C 0.673 176.983 176.600 -0.483 0.000 1.048 260 K CA 1.294 57.384 56.287 -0.329 0.000 0.928 260 K CB -0.076 32.172 32.500 -0.420 0.000 0.713 260 K HN 0.169 nan 8.250 nan 0.000 0.442 261 Y N 0.478 120.684 120.300 -0.157 0.000 2.493 261 Y HA 0.283 4.867 4.550 0.057 0.000 0.275 261 Y C -0.274 175.556 175.900 -0.117 0.000 1.183 261 Y CA -0.243 57.772 58.100 -0.142 0.000 1.258 261 Y CB 0.335 38.658 38.460 -0.227 0.000 1.108 261 Y HN -0.004 nan 8.280 nan 0.000 0.521 262 R N 0.656 121.138 120.500 -0.030 0.000 3.251 262 R HA -0.194 4.182 4.340 0.060 0.000 0.249 262 R C -0.986 175.304 176.300 -0.017 0.000 0.949 262 R CA 0.449 56.533 56.100 -0.026 0.000 0.645 262 R CB -2.287 28.003 30.300 -0.018 0.000 1.065 262 R HN 0.339 nan 8.270 nan 0.000 0.452 263 I N 0.311 120.860 120.570 -0.035 0.000 2.392 263 I HA 0.210 4.415 4.170 0.060 0.000 0.295 263 I C 0.385 176.480 176.117 -0.037 0.000 0.985 263 I CA -0.774 60.503 61.300 -0.039 0.000 1.221 263 I CB 1.734 39.691 38.000 -0.073 0.000 1.366 263 I HN -0.000 nan 8.210 nan 0.000 0.467 264 E N 4.928 125.113 120.200 -0.026 0.000 2.129 264 E HA 0.415 4.801 4.350 0.060 0.000 0.268 264 E C -1.052 175.534 176.600 -0.022 0.000 0.900 264 E CA -0.713 55.672 56.400 -0.025 0.000 0.755 264 E CB 1.329 31.017 29.700 -0.019 0.000 1.117 264 E HN 0.275 nan 8.360 nan 0.000 0.410 265 L N 3.383 124.589 121.223 -0.029 0.000 2.439 265 L HA 0.167 4.543 4.340 0.060 0.000 0.269 265 L C -0.172 176.677 176.870 -0.035 0.000 1.179 265 L CA 0.178 54.998 54.840 -0.032 0.000 0.828 265 L CB 0.578 42.611 42.059 -0.044 0.000 1.106 265 L HN 0.493 nan 8.230 nan 0.000 0.467 266 D N 5.377 125.754 120.400 -0.039 0.000 2.458 266 D HA 0.029 4.704 4.640 0.060 0.000 0.243 266 D C -1.529 174.732 176.300 -0.064 0.000 1.146 266 D CA -1.056 52.922 54.000 -0.038 0.000 0.877 266 D CB 0.864 41.648 40.800 -0.026 0.000 1.176 266 D HN 0.366 nan 8.370 nan 0.000 0.461 267 P HA -0.219 nan 4.420 nan 0.000 0.217 267 P C 1.370 178.633 177.300 -0.062 0.000 1.151 267 P CA 1.374 64.447 63.100 -0.045 0.000 0.849 267 P CB 0.302 31.986 31.700 -0.027 0.000 0.787 268 Q N -0.821 118.937 119.800 -0.070 0.000 2.050 268 Q HA -0.189 4.187 4.340 0.060 0.000 0.202 268 Q C 1.986 177.882 176.000 -0.173 0.000 0.980 268 Q CA 1.277 57.028 55.803 -0.086 0.000 0.840 268 Q CB -0.698 28.010 28.738 -0.050 0.000 0.898 268 Q HN 0.098 nan 8.270 nan 0.000 0.424 269 L N 1.168 122.214 121.223 -0.295 0.000 2.056 269 L HA -0.133 4.243 4.340 0.060 0.000 0.207 269 L C 2.181 178.945 176.870 -0.175 0.000 1.078 269 L CA 2.168 56.773 54.840 -0.392 0.000 0.749 269 L CB -0.668 41.108 42.059 -0.471 0.000 0.901 269 L HN 0.356 nan 8.230 nan 0.000 0.433 270 E N -0.556 119.572 120.200 -0.119 0.000 2.118 270 E HA -0.253 4.132 4.350 0.060 0.000 0.195 270 E C 2.028 178.593 176.600 -0.058 0.000 0.992 270 E CA 1.203 57.559 56.400 -0.072 0.000 0.804 270 E CB -0.110 29.555 29.700 -0.058 0.000 0.741 270 E HN 0.617 nan 8.360 nan 0.000 0.458 271 A N 1.008 123.792 122.820 -0.061 0.000 1.898 271 A HA -0.124 4.232 4.320 0.060 0.000 0.216 271 A C 2.208 179.775 177.584 -0.028 0.000 1.181 271 A CA 1.006 53.018 52.037 -0.042 0.000 0.620 271 A CB -0.595 18.384 19.000 -0.036 0.000 0.819 271 A HN 0.304 nan 8.150 nan 0.000 0.442 272 L N -0.479 120.722 121.223 -0.037 0.000 2.046 272 L HA -0.160 4.216 4.340 0.060 0.000 0.208 272 L C 2.528 179.421 176.870 0.038 0.000 1.077 272 L CA 1.057 55.895 54.840 -0.004 0.000 0.747 272 L CB -0.525 41.519 42.059 -0.024 0.000 0.896 272 L HN 0.254 nan 8.230 nan 0.000 0.432 273 V N -0.397 119.530 119.914 0.022 0.000 2.343 273 V HA -0.093 4.062 4.120 0.060 0.000 0.247 273 V C 1.718 177.869 176.094 0.096 0.000 1.051 273 V CA 1.338 63.687 62.300 0.082 0.000 1.036 273 V CB -1.282 30.564 31.823 0.039 0.000 0.654 273 V HN 0.703 nan 8.190 nan 0.000 0.451 274 G N 0.220 109.010 108.800 -0.017 0.000 2.566 274 G HA2 -0.359 3.636 3.960 0.060 0.000 0.280 274 G HA3 -0.359 3.636 3.960 0.060 0.000 0.280 274 G C 0.060 174.824 174.900 -0.227 0.000 1.225 274 G CA 0.674 45.697 45.100 -0.127 0.000 0.966 274 G HN 0.713 nan 8.290 nan 0.000 0.560 275 R N 0.179 120.408 120.500 -0.452 0.000 2.575 275 R HA 0.639 5.014 4.340 0.060 0.000 0.293 275 R C -1.033 174.878 176.300 -0.648 0.000 0.983 275 R CA -0.731 55.144 56.100 -0.374 0.000 0.887 275 R CB 0.989 31.172 30.300 -0.196 0.000 1.184 275 R HN 0.776 nan 8.270 nan 0.000 0.445 276 H N 1.096 120.176 119.070 0.016 0.000 2.894 276 H HA 0.288 4.880 4.556 0.059 0.000 0.367 276 H C -0.724 174.616 175.328 0.021 0.000 1.144 276 H CA -0.780 55.279 56.048 0.017 0.000 1.180 276 H CB 2.311 32.089 29.762 0.028 0.000 1.758 276 H HN 0.528 nan 8.280 nan 0.000 0.541 277 S N 1.042 116.818 115.700 0.127 0.000 2.632 277 S HA 0.226 4.732 4.470 0.060 0.000 0.267 277 S C 0.634 175.269 174.600 0.059 0.000 1.276 277 S CA -0.716 57.525 58.200 0.068 0.000 0.998 277 S CB 1.271 64.490 63.200 0.032 0.000 0.953 277 S HN 0.451 nan 8.310 nan 0.000 0.547 278 R N 1.403 121.919 120.500 0.028 0.000 2.438 278 R HA 0.166 4.542 4.340 0.060 0.000 0.287 278 R C -0.286 175.972 176.300 -0.070 0.000 1.077 278 R CA -0.133 55.957 56.100 -0.016 0.000 1.034 278 R CB 0.357 30.641 30.300 -0.027 0.000 0.993 278 R HN 0.497 nan 8.270 nan 0.000 0.459 279 K N 6.388 126.722 120.400 -0.111 0.000 2.281 279 K HA 0.320 4.675 4.320 0.060 0.000 0.272 279 K C -2.341 174.124 176.600 -0.225 0.000 1.048 279 K CA -2.042 54.155 56.287 -0.151 0.000 0.898 279 K CB 1.262 33.671 32.500 -0.151 0.000 1.128 279 K HN 0.384 nan 8.250 nan 0.000 0.460 280 P HA -0.076 nan 4.420 nan 0.000 0.266 280 P C -0.273 176.992 177.300 -0.059 0.000 1.193 280 P CA 0.012 63.009 63.100 -0.172 0.000 0.770 280 P CB 0.356 32.023 31.700 -0.055 0.000 0.836 281 W N 1.465 122.885 121.300 0.199 0.000 2.350 281 W HA -0.121 4.577 4.660 0.065 0.000 0.289 281 W C 1.892 178.563 176.519 0.252 0.000 1.215 281 W CA 0.133 57.650 57.345 0.287 0.000 1.236 281 W CB -0.748 28.868 29.460 0.260 0.000 1.130 281 W HN 0.339 nan 8.180 nan 0.000 0.541 282 L N 0.590 122.026 121.223 0.355 0.000 2.265 282 L HA -0.195 4.180 4.340 0.060 0.000 0.215 282 L C 2.045 178.985 176.870 0.116 0.000 1.117 282 L CA 1.229 56.212 54.840 0.239 0.000 0.782 282 L CB -0.618 41.535 42.059 0.156 0.000 0.914 282 L HN 0.024 nan 8.230 nan 0.000 0.441 283 K N -0.675 119.720 120.400 -0.009 0.000 2.525 283 K HA -0.049 4.307 4.320 0.060 0.000 0.192 283 K C 1.296 177.691 176.600 -0.342 0.000 1.029 283 K CA 0.748 56.921 56.287 -0.190 0.000 1.029 283 K CB 0.066 32.387 32.500 -0.299 0.000 0.814 283 K HN 0.208 nan 8.250 nan 0.000 0.503 284 F N 0.642 120.494 119.950 -0.164 0.000 2.776 284 F HA 0.177 4.741 4.527 0.061 0.000 0.300 284 F C 1.074 176.799 175.800 -0.125 0.000 1.116 284 F CA -0.221 57.577 58.000 -0.338 0.000 1.375 284 F CB 0.130 38.532 39.000 -0.997 0.000 1.109 284 F HN -0.050 nan 8.300 nan 0.000 0.585 285 M N 1.883 121.596 119.600 0.187 0.000 2.217 285 M HA 0.230 4.746 4.480 0.060 0.000 0.354 285 M C -0.583 175.801 176.300 0.139 0.000 1.225 285 M CA 0.000 55.452 55.300 0.252 0.000 1.137 285 M CB 0.386 33.128 32.600 0.236 0.000 1.576 285 M HN 0.236 nan 8.290 nan 0.000 0.461 286 N N 3.292 122.080 118.700 0.148 0.000 3.039 286 N HA 0.509 5.285 4.740 0.060 0.000 0.257 286 N C -0.246 175.326 175.510 0.103 0.000 1.497 286 N CA -0.306 52.803 53.050 0.097 0.000 0.861 286 N CB 0.575 39.109 38.487 0.079 0.000 1.479 286 N HN 0.540 nan 8.380 nan 0.000 0.547 287 A N -0.587 122.277 122.820 0.074 0.000 2.032 287 A HA -0.170 4.185 4.320 0.060 0.000 0.221 287 A C 0.875 178.510 177.584 0.084 0.000 1.165 287 A CA 2.042 54.119 52.037 0.066 0.000 0.645 287 A CB -0.994 18.029 19.000 0.038 0.000 0.807 287 A HN 0.724 nan 8.150 nan 0.000 0.453 288 D N -0.616 119.844 120.400 0.100 0.000 2.277 288 D HA -0.051 4.625 4.640 0.060 0.000 0.208 288 D C 1.097 177.532 176.300 0.225 0.000 0.962 288 D CA 1.311 55.383 54.000 0.120 0.000 0.865 288 D CB -0.099 40.759 40.800 0.098 0.000 0.939 288 D HN 0.791 nan 8.370 nan 0.000 0.510 289 N N -0.856 117.977 118.700 0.223 0.000 2.143 289 N HA -0.030 4.746 4.740 0.060 0.000 0.222 289 N C 1.094 176.688 175.510 0.140 0.000 1.264 289 N CA -0.089 53.070 53.050 0.183 0.000 0.897 289 N CB -0.346 38.227 38.487 0.143 0.000 1.092 289 N HN -0.009 nan 8.380 nan 0.000 0.516 290 Q N 0.979 120.905 119.800 0.210 0.000 2.197 290 Q HA -0.262 4.114 4.340 0.060 0.000 0.207 290 Q C 1.179 177.261 176.000 0.137 0.000 0.984 290 Q CA 2.033 57.926 55.803 0.149 0.000 0.869 290 Q CB -0.342 28.473 28.738 0.130 0.000 0.906 290 Q HN 0.884 nan 8.270 nan 0.000 0.426 291 H N -2.203 116.875 119.070 0.014 0.000 2.546 291 H HA 0.060 4.653 4.556 0.062 0.000 0.277 291 H C 1.302 176.625 175.328 -0.009 0.000 1.004 291 H CA 0.699 56.750 56.048 0.006 0.000 1.231 291 H CB 0.125 29.893 29.762 0.009 0.000 1.382 291 H HN 0.254 nan 8.280 nan 0.000 0.580 292 L N 0.311 121.292 121.223 -0.404 0.000 2.749 292 L HA 0.236 4.612 4.340 0.060 0.000 0.242 292 L C -0.060 176.642 176.870 -0.280 0.000 1.103 292 L CA -0.247 54.359 54.840 -0.390 0.000 0.906 292 L CB 1.156 42.877 42.059 -0.564 0.000 1.228 292 L HN 0.068 nan 8.230 nan 0.000 0.517 293 V N 1.819 121.610 119.914 -0.204 0.000 2.338 293 V HA 0.176 4.331 4.120 0.060 0.000 0.255 293 V C 0.507 176.561 176.094 -0.066 0.000 1.082 293 V CA -0.238 61.955 62.300 -0.179 0.000 0.951 293 V CB 0.259 32.056 31.823 -0.044 0.000 1.102 293 V HN 0.335 nan 8.190 nan 0.000 0.489 294 S N 4.778 120.437 115.700 -0.068 0.000 2.638 294 S HA 0.607 5.113 4.470 0.060 0.000 0.298 294 S C -1.974 172.631 174.600 0.007 0.000 1.111 294 S CA -1.669 56.532 58.200 0.001 0.000 1.027 294 S CB 2.097 65.323 63.200 0.042 0.000 1.064 294 S HN 0.328 nan 8.310 nan 0.000 0.525 295 P HA -0.078 nan 4.420 nan 0.000 0.216 295 P C 1.290 178.625 177.300 0.058 0.000 1.150 295 P CA 1.070 64.203 63.100 0.055 0.000 0.837 295 P CB 0.111 31.849 31.700 0.063 0.000 0.786 296 E N -0.570 119.680 120.200 0.083 0.000 2.106 296 E HA -0.101 4.285 4.350 0.060 0.000 0.192 296 E C 2.070 178.640 176.600 -0.050 0.000 0.984 296 E CA 1.314 57.800 56.400 0.143 0.000 0.806 296 E CB -0.823 29.016 29.700 0.232 0.000 0.750 296 E HN 0.154 nan 8.360 nan 0.000 0.458 297 A N 1.541 124.262 122.820 -0.164 0.000 1.902 297 A HA -0.146 4.210 4.320 0.060 0.000 0.217 297 A C 2.196 179.599 177.584 -0.300 0.000 1.181 297 A CA 0.974 52.720 52.037 -0.485 0.000 0.623 297 A CB -0.394 18.397 19.000 -0.348 0.000 0.818 297 A HN 0.115 nan 8.150 nan 0.000 0.443 298 I N 0.252 120.694 120.570 -0.213 0.000 2.252 298 I HA -0.200 4.006 4.170 0.060 0.000 0.245 298 I C 2.148 178.160 176.117 -0.176 0.000 1.102 298 I CA 2.115 63.294 61.300 -0.201 0.000 1.385 298 I CB -1.382 36.617 38.000 -0.001 0.000 1.064 298 I HN 0.435 nan 8.210 nan 0.000 0.414 299 D N 0.547 120.920 120.400 -0.046 0.000 2.117 299 D HA -0.271 4.405 4.640 0.060 0.000 0.197 299 D C 2.174 178.444 176.300 -0.050 0.000 0.987 299 D CA 1.086 55.115 54.000 0.048 0.000 0.829 299 D CB -0.121 40.804 40.800 0.207 0.000 0.961 299 D HN 0.193 nan 8.370 nan 0.000 0.460 300 F N 0.642 120.295 119.950 -0.495 0.000 2.102 300 F HA -0.073 4.484 4.527 0.049 0.000 0.298 300 F C 1.890 177.373 175.800 -0.527 0.000 1.105 300 F CA 0.961 58.485 58.000 -0.794 0.000 1.239 300 F CB -0.801 37.438 39.000 -1.269 0.000 0.991 300 F HN 0.095 nan 8.300 nan 0.000 0.474 301 L N 0.902 121.730 121.223 -0.658 0.000 2.042 301 L HA -0.203 4.173 4.340 0.060 0.000 0.210 301 L C 1.984 178.430 176.870 -0.707 0.000 1.076 301 L CA 2.516 56.904 54.840 -0.753 0.000 0.749 301 L CB -1.353 40.248 42.059 -0.763 0.000 0.893 301 L HN 0.267 nan 8.230 nan 0.000 0.432 302 D N -0.628 119.455 120.400 -0.529 0.000 2.149 302 D HA -0.226 4.450 4.640 0.060 0.000 0.198 302 D C 1.892 178.157 176.300 -0.058 0.000 0.990 302 D CA 1.417 55.339 54.000 -0.131 0.000 0.839 302 D CB 0.009 40.889 40.800 0.132 0.000 0.948 302 D HN 0.379 nan 8.370 nan 0.000 0.460 303 K N -0.740 119.573 120.400 -0.146 0.000 2.487 303 K HA 0.108 4.463 4.320 0.060 0.000 0.192 303 K C 1.508 178.017 176.600 -0.153 0.000 1.027 303 K CA 0.134 56.375 56.287 -0.077 0.000 1.054 303 K CB 0.429 32.930 32.500 0.003 0.000 0.824 303 K HN 0.269 nan 8.250 nan 0.000 0.510 304 L N -0.081 120.949 121.223 -0.320 0.000 2.349 304 L HA 0.108 4.484 4.340 0.060 0.000 0.200 304 L C 0.738 177.487 176.870 -0.201 0.000 1.064 304 L CA 0.165 54.813 54.840 -0.320 0.000 0.821 304 L CB 0.127 41.840 42.059 -0.576 0.000 1.027 304 L HN 0.059 nan 8.230 nan 0.000 0.476 305 L N 2.693 123.749 121.223 -0.279 0.000 2.384 305 L HA 0.186 4.562 4.340 0.060 0.000 0.258 305 L C -0.359 176.592 176.870 0.136 0.000 1.266 305 L CA -0.037 54.643 54.840 -0.267 0.000 1.162 305 L CB -0.454 41.401 42.059 -0.341 0.000 1.375 305 L HN 0.159 nan 8.230 nan 0.000 0.420 306 R N 0.784 121.448 120.500 0.275 0.000 2.599 306 R HA 0.219 4.595 4.340 0.060 0.000 0.295 306 R C 0.236 176.658 176.300 0.203 0.000 0.963 306 R CA -0.784 55.443 56.100 0.211 0.000 0.883 306 R CB 1.429 31.822 30.300 0.156 0.000 1.171 306 R HN 0.183 nan 8.270 nan 0.000 0.450 307 Y N 0.354 120.666 120.300 0.020 0.000 2.097 307 Y HA -0.214 4.372 4.550 0.060 0.000 0.282 307 Y C 1.180 176.639 175.900 -0.736 0.000 1.152 307 Y CA 1.564 59.389 58.100 -0.459 0.000 1.136 307 Y CB -0.029 38.135 38.460 -0.495 0.000 0.975 307 Y HN 0.459 nan 8.280 nan 0.000 0.498 308 D N 0.370 120.688 120.400 -0.137 0.000 2.342 308 D HA -0.066 4.610 4.640 0.060 0.000 0.260 308 D C 1.306 177.645 176.300 0.066 0.000 1.278 308 D CA 0.105 54.158 54.000 0.089 0.000 0.910 308 D CB 0.124 41.089 40.800 0.275 0.000 1.079 308 D HN 0.469 nan 8.370 nan 0.000 0.496 309 H N 2.929 122.067 119.070 0.113 0.000 2.422 309 H HA -0.141 4.450 4.556 0.058 0.000 0.298 309 H C 0.902 176.308 175.328 0.130 0.000 1.098 309 H CA 0.924 57.029 56.048 0.095 0.000 1.315 309 H CB -0.070 29.722 29.762 0.049 0.000 1.382 309 H HN 0.531 nan 8.280 nan 0.000 0.523 310 Q N 0.534 120.204 119.800 -0.216 0.000 2.364 310 Q HA -0.052 4.323 4.340 0.060 0.000 0.207 310 Q C 1.713 177.740 176.000 0.045 0.000 0.970 310 Q CA 0.744 56.529 55.803 -0.030 0.000 0.888 310 Q CB 0.190 28.917 28.738 -0.018 0.000 0.951 310 Q HN 0.661 nan 8.270 nan 0.000 0.469 311 E N 0.316 120.554 120.200 0.063 0.000 2.318 311 E HA 0.000 4.386 4.350 0.060 0.000 0.193 311 E C -0.000 176.651 176.600 0.085 0.000 0.998 311 E CA -0.117 56.333 56.400 0.082 0.000 0.859 311 E CB 0.429 30.191 29.700 0.102 0.000 0.812 311 E HN 0.222 nan 8.360 nan 0.000 0.492 312 R N 0.875 121.433 120.500 0.096 0.000 2.694 312 R HA 0.148 4.524 4.340 0.060 0.000 0.268 312 R C 0.140 176.484 176.300 0.072 0.000 1.061 312 R CA -0.205 55.946 56.100 0.085 0.000 1.133 312 R CB 0.504 30.872 30.300 0.114 0.000 1.020 312 R HN 0.037 nan 8.270 nan 0.000 0.475 313 L N 1.755 123.010 121.223 0.053 0.000 2.485 313 L HA 0.034 4.410 4.340 0.060 0.000 0.275 313 L C 1.122 178.043 176.870 0.086 0.000 1.207 313 L CA 0.044 54.931 54.840 0.078 0.000 0.855 313 L CB 0.378 42.499 42.059 0.103 0.000 1.114 313 L HN 0.786 nan 8.230 nan 0.000 0.485 314 T N -0.568 114.038 114.554 0.086 0.000 2.816 314 T HA 0.343 4.728 4.350 0.060 0.000 0.282 314 T C 1.132 175.900 174.700 0.113 0.000 0.993 314 T CA -0.243 61.913 62.100 0.094 0.000 0.994 314 T CB 1.460 70.353 68.868 0.042 0.000 1.025 314 T HN 0.637 nan 8.240 nan 0.000 0.529 315 A N 0.496 123.404 122.820 0.146 0.000 1.933 315 A HA 0.018 4.374 4.320 0.060 0.000 0.218 315 A C 2.147 179.749 177.584 0.030 0.000 1.175 315 A CA 1.420 53.505 52.037 0.081 0.000 0.628 315 A CB -1.015 18.013 19.000 0.047 0.000 0.814 315 A HN 0.807 nan 8.150 nan 0.000 0.444 316 L N -0.010 121.245 121.223 0.054 0.000 2.046 316 L HA -0.143 4.233 4.340 0.060 0.000 0.208 316 L C 2.239 179.133 176.870 0.040 0.000 1.077 316 L CA 2.323 57.181 54.840 0.029 0.000 0.747 316 L CB -0.504 41.578 42.059 0.038 0.000 0.896 316 L HN 0.513 nan 8.230 nan 0.000 0.432 317 E N -0.573 119.666 120.200 0.066 0.000 2.072 317 E HA -0.206 4.180 4.350 0.060 0.000 0.191 317 E C 2.205 178.906 176.600 0.168 0.000 0.985 317 E CA 1.036 57.496 56.400 0.101 0.000 0.801 317 E CB -0.342 29.419 29.700 0.103 0.000 0.750 317 E HN 0.636 nan 8.360 nan 0.000 0.452 318 A N 1.372 124.309 122.820 0.195 0.000 1.892 318 A HA -0.249 4.107 4.320 0.060 0.000 0.218 318 A C 2.183 179.876 177.584 0.181 0.000 1.188 318 A CA 1.750 53.987 52.037 0.334 0.000 0.631 318 A CB -0.605 18.610 19.000 0.359 0.000 0.822 318 A HN 0.172 nan 8.150 nan 0.000 0.447 319 M N -0.129 119.463 119.600 -0.014 0.000 2.267 319 M HA -0.128 4.387 4.480 0.060 0.000 0.263 319 M C 2.027 178.438 176.300 0.185 0.000 1.063 319 M CA 1.833 57.076 55.300 -0.096 0.000 1.090 319 M CB -0.510 31.959 32.600 -0.218 0.000 1.392 319 M HN 0.708 nan 8.290 nan 0.000 0.422 320 T N -3.702 110.956 114.554 0.174 0.000 3.081 320 T HA -0.012 4.374 4.350 0.060 0.000 0.250 320 T C 0.709 175.522 174.700 0.189 0.000 1.100 320 T CA -0.165 62.033 62.100 0.164 0.000 1.038 320 T CB -0.435 68.493 68.868 0.099 0.000 0.962 320 T HN 0.315 nan 8.240 nan 0.000 0.516 321 H N 2.894 122.072 119.070 0.180 0.000 3.001 321 H HA 0.093 4.676 4.556 0.045 0.000 0.334 321 H C -1.797 173.571 175.328 0.066 0.000 1.034 321 H CA -1.319 54.802 56.048 0.121 0.000 1.420 321 H CB 1.373 31.187 29.762 0.087 0.000 1.405 321 H HN -0.004 nan 8.280 nan 0.000 0.593 322 P HA -0.203 nan 4.420 nan 0.000 0.218 322 P C 1.133 178.464 177.300 0.052 0.000 1.146 322 P CA 1.154 64.232 63.100 -0.036 0.000 0.813 322 P CB -0.243 31.380 31.700 -0.128 0.000 0.778 323 Y N -0.314 120.015 120.300 0.049 0.000 2.193 323 Y HA -0.191 4.388 4.550 0.047 0.000 0.285 323 Y C 1.305 176.890 175.900 -0.525 0.000 1.166 323 Y CA 1.536 59.431 58.100 -0.342 0.000 1.181 323 Y CB -0.897 37.099 38.460 -0.773 0.000 0.976 323 Y HN -0.107 nan 8.280 nan 0.000 0.520 324 F N 0.676 120.488 119.950 -0.229 0.000 2.660 324 F HA 0.119 4.671 4.527 0.041 0.000 0.302 324 F C 2.069 177.684 175.800 -0.308 0.000 1.103 324 F CA 0.209 57.976 58.000 -0.388 0.000 1.340 324 F CB -0.641 38.165 39.000 -0.322 0.000 1.048 324 F HN 0.179 nan 8.300 nan 0.000 0.551 325 Q N 0.791 120.547 119.800 -0.074 0.000 2.152 325 Q HA -0.295 4.081 4.340 0.060 0.000 0.206 325 Q C 1.978 177.935 176.000 -0.072 0.000 0.985 325 Q CA 2.194 57.961 55.803 -0.060 0.000 0.863 325 Q CB -0.551 28.160 28.738 -0.045 0.000 0.904 325 Q HN 0.577 nan 8.270 nan 0.000 0.422 326 Q N 0.111 119.878 119.800 -0.056 0.000 2.123 326 Q HA -0.082 4.293 4.340 0.060 0.000 0.199 326 Q C 2.028 178.043 176.000 0.025 0.000 0.966 326 Q CA 1.420 57.221 55.803 -0.002 0.000 0.845 326 Q CB 0.144 28.918 28.738 0.059 0.000 0.907 326 Q HN 0.407 nan 8.270 nan 0.000 0.439 327 V N 1.082 120.979 119.914 -0.029 0.000 2.343 327 V HA -0.273 3.883 4.120 0.060 0.000 0.247 327 V C 2.347 178.279 176.094 -0.269 0.000 1.051 327 V CA 2.052 64.271 62.300 -0.135 0.000 1.036 327 V CB -0.595 30.983 31.823 -0.409 0.000 0.654 327 V HN 0.343 nan 8.190 nan 0.000 0.451 328 R N 0.170 120.468 120.500 -0.338 0.000 2.066 328 R HA -0.062 4.314 4.340 0.060 0.000 0.232 328 R C 2.530 178.769 176.300 -0.101 0.000 1.131 328 R CA 1.417 57.371 56.100 -0.244 0.000 0.955 328 R CB -0.699 29.501 30.300 -0.167 0.000 0.851 328 R HN 0.514 nan 8.270 nan 0.000 0.432 329 A N 1.455 124.229 122.820 -0.075 0.000 1.917 329 A HA -0.185 4.171 4.320 0.060 0.000 0.219 329 A C 2.378 179.939 177.584 -0.037 0.000 1.182 329 A CA 1.953 53.962 52.037 -0.046 0.000 0.633 329 A CB -0.656 18.317 19.000 -0.045 0.000 0.819 329 A HN 0.429 nan 8.150 nan 0.000 0.448 330 A N -0.762 122.038 122.820 -0.033 0.000 1.898 330 A HA -0.014 4.341 4.320 0.060 0.000 0.216 330 A C 1.466 179.048 177.584 -0.004 0.000 1.181 330 A CA 1.274 53.300 52.037 -0.018 0.000 0.620 330 A CB -0.266 18.741 19.000 0.010 0.000 0.819 330 A HN 0.670 nan 8.150 nan 0.000 0.442 331 E N 0.000 120.198 120.200 -0.003 0.000 2.725 331 E HA 0.000 4.386 4.350 0.060 0.000 0.291 331 E CA 0.000 56.412 56.400 0.020 0.000 0.976 331 E CB 0.000 29.725 29.700 0.042 0.000 0.812 331 E HN 0.000 nan 8.360 nan 0.000 0.440