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 1jam_1_A DATA FIRST_RESID 7 DATA SEQUENCE SKARVYADVN VLRPKEYWDY EALTVQWGEQ DDYEVVRKVG RGKYSEVFEG DATA SEQUENCE INVNNNEKCI IKILKPVKKK KIKREIKILQ NLCGGPNIVK LLDIVRDQHS DATA SEQUENCE KTPSLIFEYV NNTDFKVLYP TLTDYDIRYY IYELLKALDY CHSQGIMHRD DATA SEQUENCE VKPHNVMIDH ELRKLRLIDW GLAEFYHPGK EYNVRVASRY FKGPELLVDL DATA SEQUENCE QDYDYSLDMW SLGCMFAGMI FRKEPFFYGH DNHDQLVKIA KVLGTDGLNV DATA SEQUENCE YLNKYRIELD PQLEALVGRH SRKPWLKFMN ADNQHLVSPE AIDFLDKLLR DATA SEQUENCE YDHQERLTAL EAMTHPYFQQ VRAAENS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.738 174.600 0.231 0.000 1.055 7 S CA 0.000 58.372 58.200 0.286 0.000 1.107 7 S CB 0.000 63.447 63.200 0.412 0.000 0.593 8 K N 2.040 122.575 120.400 0.223 0.000 2.469 8 K HA 0.859 5.224 4.320 0.076 0.000 0.254 8 K C -0.198 176.505 176.600 0.173 0.000 0.939 8 K CA -1.011 55.417 56.287 0.234 0.000 0.812 8 K CB 1.785 34.397 32.500 0.187 0.000 1.301 8 K HN 0.724 nan 8.250 nan 0.000 0.433 9 A N 1.852 124.734 122.820 0.104 0.000 2.507 9 A HA 0.087 4.453 4.320 0.076 0.000 0.235 9 A C 0.499 178.117 177.584 0.057 0.000 1.070 9 A CA -0.161 51.857 52.037 -0.033 0.000 0.768 9 A CB 0.032 18.875 19.000 -0.262 0.000 1.011 9 A HN 0.882 nan 8.150 nan 0.000 0.502 10 R N -0.253 120.269 120.500 0.036 0.000 2.276 10 R HA 0.175 4.560 4.340 0.076 0.000 0.196 10 R C 0.039 176.322 176.300 -0.029 0.000 0.961 10 R CA 0.957 57.068 56.100 0.018 0.000 1.024 10 R CB -0.086 30.220 30.300 0.010 0.000 0.940 10 R HN 0.717 nan 8.270 nan 0.000 0.480 11 V N -5.305 114.573 119.914 -0.060 0.000 3.188 11 V HA 0.301 4.467 4.120 0.076 0.000 0.305 11 V C -0.645 175.395 176.094 -0.090 0.000 1.232 11 V CA -1.362 60.802 62.300 -0.228 0.000 1.043 11 V CB 1.357 32.842 31.823 -0.564 0.000 1.068 11 V HN 0.307 nan 8.190 nan 0.000 0.439 12 Y N -0.279 120.050 120.300 0.048 0.000 4.144 12 Y HA -0.296 4.299 4.550 0.076 0.000 0.216 12 Y C 1.738 177.798 175.900 0.267 0.000 1.115 12 Y CA 0.871 59.012 58.100 0.068 0.000 1.729 12 Y CB -2.192 36.173 38.460 -0.159 0.000 1.553 12 Y HN 1.082 nan 8.280 nan 0.000 0.633 13 A N 0.247 123.281 122.820 0.357 0.000 1.969 13 A HA -0.150 4.215 4.320 0.076 0.000 0.218 13 A C 1.888 179.682 177.584 0.349 0.000 1.169 13 A CA 1.709 54.000 52.037 0.424 0.000 0.635 13 A CB -0.287 18.889 19.000 0.294 0.000 0.810 13 A HN 0.509 nan 8.150 nan 0.000 0.445 14 D N -0.863 119.680 120.400 0.237 0.000 2.363 14 D HA 0.111 4.797 4.640 0.076 0.000 0.214 14 D C 1.249 177.632 176.300 0.138 0.000 1.093 14 D CA 0.338 54.432 54.000 0.156 0.000 0.837 14 D CB -0.639 40.227 40.800 0.111 0.000 0.948 14 D HN 0.138 nan 8.370 nan 0.000 0.507 15 V N 1.302 121.326 119.914 0.183 0.000 2.278 15 V HA -0.282 3.883 4.120 0.076 0.000 0.251 15 V C 1.777 177.928 176.094 0.095 0.000 1.062 15 V CA 1.885 64.258 62.300 0.121 0.000 1.038 15 V CB -0.528 31.375 31.823 0.133 0.000 0.646 15 V HN 0.319 nan 8.190 nan 0.000 0.447 16 N N -0.607 118.151 118.700 0.097 0.000 2.398 16 N HA 0.029 4.815 4.740 0.076 0.000 0.188 16 N C 1.394 176.894 175.510 -0.017 0.000 1.122 16 N CA 0.478 53.545 53.050 0.030 0.000 0.866 16 N CB 0.740 39.068 38.487 -0.265 0.000 0.970 16 N HN 0.386 nan 8.380 nan 0.000 0.462 17 V N 0.547 120.480 119.914 0.031 0.000 2.599 17 V HA 0.014 4.180 4.120 0.076 0.000 0.245 17 V C 2.130 178.278 176.094 0.090 0.000 1.046 17 V CA 0.854 63.179 62.300 0.042 0.000 1.065 17 V CB -0.099 31.747 31.823 0.038 0.000 0.703 17 V HN 0.173 nan 8.190 nan 0.000 0.464 18 L N -0.745 120.529 121.223 0.085 0.000 2.341 18 L HA 0.077 4.463 4.340 0.076 0.000 0.214 18 L C 1.285 178.213 176.870 0.096 0.000 1.115 18 L CA 0.618 55.505 54.840 0.077 0.000 0.820 18 L CB -0.137 41.953 42.059 0.052 0.000 0.944 18 L HN 0.190 nan 8.230 nan 0.000 0.452 19 R N 0.244 120.826 120.500 0.136 0.000 2.459 19 R HA 0.262 4.648 4.340 0.076 0.000 0.281 19 R C -2.214 174.274 176.300 0.313 0.000 1.050 19 R CA -1.858 54.343 56.100 0.168 0.000 1.055 19 R CB 0.241 30.599 30.300 0.097 0.000 1.045 19 R HN -0.168 nan 8.270 nan 0.000 0.495 20 P HA -0.049 nan 4.420 nan 0.000 0.268 20 P C -0.007 177.292 177.300 -0.001 0.000 1.205 20 P CA 0.033 63.202 63.100 0.115 0.000 0.771 20 P CB 0.624 32.349 31.700 0.042 0.000 0.858 21 K N 2.302 122.572 120.400 -0.217 0.000 2.286 21 K HA -0.248 4.118 4.320 0.076 0.000 0.203 21 K C 1.085 177.098 176.600 -0.977 0.000 1.045 21 K CA 1.650 57.298 56.287 -1.066 0.000 0.935 21 K CB 0.004 32.009 32.500 -0.824 0.000 0.737 21 K HN 0.348 nan 8.250 nan 0.000 0.460 22 E N -0.428 119.511 120.200 -0.436 0.000 2.118 22 E HA -0.225 4.170 4.350 0.076 0.000 0.195 22 E C 1.578 178.026 176.600 -0.252 0.000 0.992 22 E CA 1.453 57.678 56.400 -0.293 0.000 0.804 22 E CB -0.348 29.274 29.700 -0.130 0.000 0.741 22 E HN 0.432 nan 8.360 nan 0.000 0.458 23 Y N 0.283 120.427 120.300 -0.261 0.000 2.224 23 Y HA -0.199 4.396 4.550 0.076 0.000 0.289 23 Y C 1.570 177.363 175.900 -0.177 0.000 1.146 23 Y CA 1.775 59.824 58.100 -0.084 0.000 1.182 23 Y CB -0.006 38.514 38.460 0.099 0.000 0.983 23 Y HN 0.267 nan 8.280 nan 0.000 0.524 24 W N -0.984 120.031 121.300 -0.475 0.000 2.975 24 W HA 0.264 4.970 4.660 0.077 0.000 0.316 24 W C -0.290 175.797 176.519 -0.720 0.000 1.131 24 W CA 0.122 56.760 57.345 -1.179 0.000 1.624 24 W CB -0.775 28.203 29.460 -0.803 0.000 1.038 24 W HN 0.063 nan 8.180 nan 0.000 0.571 25 D N 2.328 122.237 120.400 -0.818 0.000 2.455 25 D HA -0.012 4.674 4.640 0.076 0.000 0.234 25 D C 1.074 177.175 176.300 -0.332 0.000 1.224 25 D CA -0.300 53.329 54.000 -0.617 0.000 0.999 25 D CB -0.301 40.056 40.800 -0.737 0.000 1.072 25 D HN 0.226 nan 8.370 nan 0.000 0.514 26 Y N 1.124 121.336 120.300 -0.146 0.000 2.519 26 Y HA 0.236 4.831 4.550 0.076 0.000 0.287 26 Y C 1.323 177.208 175.900 -0.024 0.000 1.128 26 Y CA 0.248 58.320 58.100 -0.047 0.000 1.282 26 Y CB -0.364 38.152 38.460 0.093 0.000 1.027 26 Y HN 0.235 nan 8.280 nan 0.000 0.551 27 E N 0.790 120.864 120.200 -0.209 0.000 2.478 27 E HA 0.054 4.450 4.350 0.076 0.000 0.198 27 E C 1.599 178.170 176.600 -0.049 0.000 1.046 27 E CA 0.609 56.969 56.400 -0.067 0.000 0.870 27 E CB 0.059 29.656 29.700 -0.172 0.000 0.818 27 E HN 0.639 nan 8.360 nan 0.000 0.527 28 A N 0.862 123.627 122.820 -0.091 0.000 2.348 28 A HA 0.117 4.483 4.320 0.076 0.000 0.224 28 A C 0.698 178.249 177.584 -0.055 0.000 1.227 28 A CA -0.387 51.600 52.037 -0.082 0.000 0.885 28 A CB 0.075 18.995 19.000 -0.133 0.000 0.933 28 A HN 0.151 nan 8.150 nan 0.000 0.506 29 L N 1.158 122.366 121.223 -0.025 0.000 2.499 29 L HA 0.289 4.675 4.340 0.076 0.000 0.273 29 L C -0.342 176.513 176.870 -0.025 0.000 1.195 29 L CA 1.208 56.034 54.840 -0.023 0.000 0.882 29 L CB 0.498 42.561 42.059 0.008 0.000 1.133 29 L HN 0.078 nan 8.230 nan 0.000 0.483 30 T N 5.354 119.881 114.554 -0.044 0.000 2.874 30 T HA 0.371 4.767 4.350 0.076 0.000 0.321 30 T C -0.284 174.361 174.700 -0.091 0.000 1.075 30 T CA -0.448 61.630 62.100 -0.037 0.000 0.966 30 T CB 0.598 69.454 68.868 -0.021 0.000 1.001 30 T HN 0.416 nan 8.240 nan 0.000 0.476 31 V N 4.736 124.557 119.914 -0.154 0.000 2.585 31 V HA 0.073 4.239 4.120 0.076 0.000 0.296 31 V C 0.706 176.594 176.094 -0.343 0.000 1.035 31 V CA 0.045 62.111 62.300 -0.390 0.000 1.084 31 V CB 0.418 31.757 31.823 -0.807 0.000 0.953 31 V HN 0.822 nan 8.190 nan 0.000 0.483 32 Q N 3.981 123.594 119.800 -0.311 0.000 2.834 32 Q HA 0.222 4.608 4.340 0.076 0.000 0.271 32 Q C -0.651 175.294 176.000 -0.092 0.000 1.196 32 Q CA -0.345 55.384 55.803 -0.123 0.000 1.063 32 Q CB 0.436 29.133 28.738 -0.067 0.000 1.265 32 Q HN 0.769 nan 8.270 nan 0.000 0.526 33 W N 0.734 122.043 121.300 0.014 0.000 2.388 33 W HA 0.061 4.768 4.660 0.077 0.000 0.349 33 W C 1.252 177.788 176.519 0.028 0.000 1.254 33 W CA 0.395 57.752 57.345 0.020 0.000 1.380 33 W CB 0.245 29.718 29.460 0.022 0.000 1.224 33 W HN 0.458 nan 8.180 nan 0.000 0.613 34 G N -0.366 108.632 108.800 0.329 0.000 3.212 34 G HA2 0.509 4.515 3.960 0.076 0.000 0.188 34 G HA3 0.509 4.515 3.960 0.076 0.000 0.188 34 G C -1.381 173.638 174.900 0.199 0.000 1.254 34 G CA -0.830 44.400 45.100 0.216 0.000 0.957 34 G HN 0.414 nan 8.290 nan 0.000 0.596 35 E N 0.199 120.495 120.200 0.161 0.000 2.113 35 E HA 0.169 4.565 4.350 0.076 0.000 0.273 35 E C 0.334 177.014 176.600 0.133 0.000 0.924 35 E CA -0.314 56.148 56.400 0.104 0.000 0.764 35 E CB 2.340 32.058 29.700 0.030 0.000 1.104 35 E HN 0.569 nan 8.360 nan 0.000 0.406 36 Q N 2.731 122.603 119.800 0.121 0.000 2.364 36 Q HA -0.116 4.269 4.340 0.076 0.000 0.207 36 Q C 0.022 176.066 176.000 0.074 0.000 0.970 36 Q CA 0.907 56.793 55.803 0.139 0.000 0.888 36 Q CB 0.330 29.116 28.738 0.079 0.000 0.951 36 Q HN 0.486 nan 8.270 nan 0.000 0.469 37 D N 0.809 121.222 120.400 0.021 0.000 2.856 37 D HA -0.019 4.667 4.640 0.076 0.000 0.242 37 D C -0.086 176.160 176.300 -0.090 0.000 1.226 37 D CA 0.265 54.250 54.000 -0.024 0.000 0.855 37 D CB 0.367 41.155 40.800 -0.020 0.000 1.065 37 D HN 0.215 nan 8.370 nan 0.000 0.462 38 D N -0.608 119.692 120.400 -0.166 0.000 2.412 38 D HA -0.030 4.655 4.640 0.076 0.000 0.326 38 D C -0.784 175.104 176.300 -0.686 0.000 1.209 38 D CA -0.006 53.735 54.000 -0.431 0.000 0.876 38 D CB 0.847 41.302 40.800 -0.575 0.000 1.344 38 D HN 0.091 nan 8.370 nan 0.000 0.503 39 Y N 1.554 121.862 120.300 0.013 0.000 2.373 39 Y HA 0.422 5.018 4.550 0.077 0.000 0.336 39 Y C -0.049 175.851 175.900 0.001 0.000 0.979 39 Y CA -0.770 57.340 58.100 0.016 0.000 1.080 39 Y CB 1.581 40.059 38.460 0.031 0.000 1.190 39 Y HN -0.340 nan 8.280 nan 0.000 0.446 40 E N 2.168 122.441 120.200 0.122 0.000 2.179 40 E HA 0.510 4.905 4.350 0.076 0.000 0.275 40 E C -1.018 175.608 176.600 0.044 0.000 0.945 40 E CA -1.055 55.376 56.400 0.051 0.000 0.792 40 E CB 2.610 32.320 29.700 0.017 0.000 1.125 40 E HN 0.288 nan 8.360 nan 0.000 0.397 41 V N 3.414 123.313 119.914 -0.024 0.000 2.555 41 V HA -0.008 4.158 4.120 0.076 0.000 0.286 41 V C 0.824 176.914 176.094 -0.006 0.000 1.044 41 V CA 0.199 62.460 62.300 -0.065 0.000 1.026 41 V CB 1.286 32.919 31.823 -0.317 0.000 0.981 41 V HN 0.622 nan 8.190 nan 0.000 0.480 42 V N 4.654 124.607 119.914 0.066 0.000 2.854 42 V HA 0.279 4.445 4.120 0.076 0.000 0.236 42 V C 0.462 176.625 176.094 0.114 0.000 1.157 42 V CA 0.671 63.013 62.300 0.070 0.000 1.187 42 V CB 0.200 32.059 31.823 0.060 0.000 0.949 42 V HN 0.999 nan 8.190 nan 0.000 0.488 43 R N 0.443 121.064 120.500 0.202 0.000 2.633 43 R HA 0.358 4.744 4.340 0.076 0.000 0.256 43 R C -0.972 175.524 176.300 0.326 0.000 1.131 43 R CA -0.701 55.540 56.100 0.236 0.000 0.994 43 R CB 1.172 31.557 30.300 0.141 0.000 1.261 43 R HN 0.046 nan 8.270 nan 0.000 0.446 44 K N 2.172 122.783 120.400 0.352 0.000 2.447 44 K HA 0.058 4.424 4.320 0.076 0.000 0.281 44 K C 0.751 177.338 176.600 -0.022 0.000 1.031 44 K CA 0.353 56.659 56.287 0.031 0.000 1.019 44 K CB 0.908 33.393 32.500 -0.025 0.000 0.918 44 K HN 0.582 nan 8.250 nan 0.000 0.476 45 V N 0.759 120.619 119.914 -0.089 0.000 3.604 45 V HA 0.436 4.602 4.120 0.076 0.000 0.277 45 V C 0.460 176.522 176.094 -0.054 0.000 1.399 45 V CA 0.356 62.643 62.300 -0.021 0.000 1.034 45 V CB 0.545 32.395 31.823 0.045 0.000 0.824 45 V HN 0.694 nan 8.190 nan 0.000 0.439 46 G N 1.305 110.027 108.800 -0.131 0.000 2.742 46 G HA2 0.635 4.640 3.960 0.076 0.000 0.296 46 G HA3 0.635 4.640 3.960 0.076 0.000 0.296 46 G C -1.095 173.726 174.900 -0.132 0.000 1.436 46 G CA -0.742 44.303 45.100 -0.091 0.000 0.928 46 G HN 0.468 nan 8.290 nan 0.000 0.520 47 R N 0.260 120.723 120.500 -0.062 0.000 2.943 47 R HA 0.950 5.336 4.340 0.076 0.000 0.246 47 R C -0.065 176.229 176.300 -0.011 0.000 1.201 47 R CA -0.453 55.617 56.100 -0.050 0.000 1.056 47 R CB 1.212 31.497 30.300 -0.024 0.000 1.243 47 R HN 1.798 nan 8.270 nan 0.000 0.498 48 G N -0.156 108.644 108.800 0.001 0.000 2.377 48 G HA2 0.121 4.127 3.960 0.076 0.000 0.297 48 G HA3 0.121 4.127 3.960 0.076 0.000 0.297 48 G C -0.592 174.313 174.900 0.008 0.000 1.547 48 G CA -0.263 44.850 45.100 0.022 0.000 0.833 48 G HN 0.601 nan 8.290 nan 0.000 0.583 49 K N -0.850 119.543 120.400 -0.011 0.000 2.283 49 K HA 0.062 4.428 4.320 0.076 0.000 0.202 49 K C 0.730 177.159 176.600 -0.285 0.000 1.048 49 K CA 1.356 57.548 56.287 -0.158 0.000 0.948 49 K CB -0.097 32.266 32.500 -0.227 0.000 0.742 49 K HN 0.537 nan 8.250 nan 0.000 0.458 50 Y N -0.554 119.754 120.300 0.013 0.000 2.500 50 Y HA 0.183 4.780 4.550 0.077 0.000 0.246 50 Y C 0.148 176.075 175.900 0.045 0.000 1.146 50 Y CA -0.190 57.927 58.100 0.028 0.000 1.230 50 Y CB 1.169 39.643 38.460 0.024 0.000 1.214 50 Y HN 0.055 nan 8.280 nan 0.000 0.526 51 S N -1.318 114.475 115.700 0.155 0.000 2.656 51 S HA 0.477 4.993 4.470 0.076 0.000 0.265 51 S C -1.429 173.212 174.600 0.069 0.000 1.132 51 S CA -1.192 57.086 58.200 0.129 0.000 0.819 51 S CB 2.234 65.527 63.200 0.154 0.000 1.119 51 S HN 0.081 nan 8.310 nan 0.000 0.476 52 E N 0.203 120.441 120.200 0.063 0.000 2.272 52 E HA 0.641 5.037 4.350 0.076 0.000 0.269 52 E C -1.430 175.067 176.600 -0.171 0.000 0.877 52 E CA -0.966 55.380 56.400 -0.090 0.000 0.755 52 E CB 2.360 32.037 29.700 -0.039 0.000 1.192 52 E HN 0.503 nan 8.360 nan 0.000 0.422 53 V N 3.304 123.008 119.914 -0.351 0.000 2.483 53 V HA 0.522 4.687 4.120 0.076 0.000 0.295 53 V C -0.814 174.978 176.094 -0.502 0.000 1.035 53 V CA -0.601 61.568 62.300 -0.219 0.000 0.896 53 V CB 0.695 32.475 31.823 -0.072 0.000 0.986 53 V HN 0.516 nan 8.190 nan 0.000 0.447 54 F N 1.160 121.182 119.950 0.120 0.000 2.565 54 F HA 0.436 5.009 4.527 0.077 0.000 0.313 54 F C 0.175 176.057 175.800 0.138 0.000 1.091 54 F CA -0.736 57.332 58.000 0.113 0.000 0.915 54 F CB 1.862 40.921 39.000 0.098 0.000 1.208 54 F HN 0.495 nan 8.300 nan 0.000 0.453 55 E N 1.682 122.071 120.200 0.315 0.000 2.223 55 E HA 0.539 4.935 4.350 0.076 0.000 0.282 55 E C -0.216 176.504 176.600 0.200 0.000 1.046 55 E CA -0.171 56.385 56.400 0.260 0.000 0.857 55 E CB 0.745 30.575 29.700 0.216 0.000 1.055 55 E HN 0.842 nan 8.360 nan 0.000 0.409 56 G N 3.820 112.722 108.800 0.169 0.000 3.042 56 G HA2 0.637 4.643 3.960 0.076 0.000 0.278 56 G HA3 0.637 4.643 3.960 0.076 0.000 0.278 56 G C -0.860 174.085 174.900 0.075 0.000 1.371 56 G CA -0.691 44.485 45.100 0.128 0.000 1.009 56 G HN 0.550 nan 8.290 nan 0.000 0.523 57 I N -0.201 120.424 120.570 0.091 0.000 2.785 57 I HA 0.280 4.496 4.170 0.076 0.000 0.302 57 I C -0.987 175.215 176.117 0.141 0.000 1.069 57 I CA -0.985 60.357 61.300 0.071 0.000 1.045 57 I CB 2.595 40.611 38.000 0.026 0.000 1.236 57 I HN 0.409 nan 8.210 nan 0.000 0.429 58 N N 3.178 121.954 118.700 0.127 0.000 2.527 58 N HA 0.208 4.994 4.740 0.076 0.000 0.236 58 N C 0.649 176.160 175.510 0.001 0.000 0.999 58 N CA -0.297 52.829 53.050 0.128 0.000 0.935 58 N CB 1.191 39.786 38.487 0.179 0.000 1.132 58 N HN 0.417 nan 8.380 nan 0.000 0.511 59 V N 2.935 122.810 119.914 -0.066 0.000 2.418 59 V HA -0.366 3.800 4.120 0.076 0.000 0.258 59 V C 1.650 177.706 176.094 -0.064 0.000 1.088 59 V CA 2.040 64.296 62.300 -0.073 0.000 1.091 59 V CB -0.893 30.863 31.823 -0.112 0.000 0.669 59 V HN 0.711 nan 8.190 nan 0.000 0.461 60 N N 0.600 119.252 118.700 -0.080 0.000 2.119 60 N HA -0.114 4.672 4.740 0.076 0.000 0.190 60 N C 1.526 177.026 175.510 -0.015 0.000 1.068 60 N CA 1.393 54.413 53.050 -0.050 0.000 0.872 60 N CB -0.333 38.120 38.487 -0.057 0.000 1.053 60 N HN 0.560 nan 8.380 nan 0.000 0.447 61 N N 1.199 119.902 118.700 0.005 0.000 2.348 61 N HA -0.191 4.595 4.740 0.076 0.000 0.185 61 N C 0.497 176.018 175.510 0.018 0.000 1.019 61 N CA 0.504 53.566 53.050 0.020 0.000 0.880 61 N CB -0.146 38.366 38.487 0.041 0.000 0.965 61 N HN 0.421 nan 8.380 nan 0.000 0.437 62 N N -0.115 118.595 118.700 0.015 0.000 2.984 62 N HA -0.164 4.621 4.740 0.076 0.000 0.227 62 N C -1.252 174.268 175.510 0.017 0.000 0.903 62 N CA 0.709 53.766 53.050 0.011 0.000 0.995 62 N CB -1.015 37.475 38.487 0.005 0.000 1.065 62 N HN 0.199 nan 8.380 nan 0.000 0.585 63 E N 1.938 122.159 120.200 0.035 0.000 2.383 63 E HA 0.142 4.538 4.350 0.076 0.000 0.264 63 E C 0.361 176.984 176.600 0.039 0.000 1.050 63 E CA 0.115 56.541 56.400 0.042 0.000 0.896 63 E CB 0.733 30.474 29.700 0.068 0.000 0.982 63 E HN 0.269 nan 8.360 nan 0.000 0.424 64 K N 0.739 121.133 120.400 -0.010 0.000 2.180 64 K HA 0.302 4.668 4.320 0.076 0.000 0.251 64 K C 0.261 176.897 176.600 0.060 0.000 1.014 64 K CA -0.231 56.001 56.287 -0.093 0.000 0.913 64 K CB 0.406 32.642 32.500 -0.441 0.000 1.008 64 K HN 0.743 nan 8.250 nan 0.000 0.490 65 C N -1.502 117.857 119.300 0.098 0.000 3.295 65 C HA 0.561 5.067 4.460 0.076 0.000 0.341 65 C C -1.471 173.698 174.990 0.299 0.000 1.418 65 C CA -1.238 57.921 59.018 0.235 0.000 1.240 65 C CB 0.370 28.209 27.740 0.165 0.000 1.562 65 C HN 0.560 nan 8.230 nan 0.000 0.457 66 I N 1.961 122.714 120.570 0.305 0.000 2.389 66 I HA 0.484 4.700 4.170 0.076 0.000 0.288 66 I C -0.295 175.990 176.117 0.280 0.000 0.999 66 I CA -0.809 60.683 61.300 0.321 0.000 1.129 66 I CB 1.348 39.541 38.000 0.322 0.000 1.288 66 I HN 0.631 nan 8.210 nan 0.000 0.444 67 I N 6.071 126.807 120.570 0.278 0.000 2.330 67 I HA 0.320 4.535 4.170 0.076 0.000 0.289 67 I C 0.240 176.557 176.117 0.334 0.000 1.001 67 I CA -0.639 60.809 61.300 0.246 0.000 1.193 67 I CB 1.335 39.475 38.000 0.232 0.000 1.345 67 I HN 0.433 nan 8.210 nan 0.000 0.461 68 K N 7.900 128.472 120.400 0.287 0.000 2.293 68 K HA 0.562 4.928 4.320 0.076 0.000 0.267 68 K C -1.029 175.722 176.600 0.252 0.000 1.010 68 K CA -0.501 55.963 56.287 0.296 0.000 0.875 68 K CB 1.038 33.773 32.500 0.392 0.000 1.106 68 K HN 0.588 nan 8.250 nan 0.000 0.450 69 I N 6.021 126.760 120.570 0.282 0.000 2.307 69 I HA 0.143 4.359 4.170 0.076 0.000 0.289 69 I C -0.597 175.641 176.117 0.201 0.000 1.021 69 I CA -1.094 60.353 61.300 0.244 0.000 1.224 69 I CB 0.947 39.128 38.000 0.303 0.000 1.376 69 I HN 0.399 nan 8.210 nan 0.000 0.470 70 L N 7.750 129.080 121.223 0.179 0.000 2.380 70 L HA 0.255 4.641 4.340 0.076 0.000 0.273 70 L C 0.693 177.650 176.870 0.145 0.000 1.138 70 L CA 0.006 54.948 54.840 0.170 0.000 0.832 70 L CB -0.055 42.108 42.059 0.174 0.000 1.124 70 L HN 0.406 nan 8.230 nan 0.000 0.454 71 K N 2.841 123.326 120.400 0.142 0.000 2.118 71 K HA 0.337 4.702 4.320 0.076 0.000 0.240 71 K C -2.184 174.479 176.600 0.105 0.000 1.035 71 K CA -1.636 54.712 56.287 0.101 0.000 0.899 71 K CB -0.164 32.375 32.500 0.064 0.000 1.085 71 K HN 0.296 nan 8.250 nan 0.000 0.498 72 P HA 0.072 nan 4.420 nan 0.000 0.271 72 P C -0.875 176.479 177.300 0.091 0.000 1.233 72 P CA -0.154 62.988 63.100 0.070 0.000 0.764 72 P CB 0.587 32.312 31.700 0.042 0.000 0.825 73 V N -0.037 119.943 119.914 0.111 0.000 3.216 73 V HA 0.546 4.711 4.120 0.076 0.000 0.302 73 V C -0.422 175.739 176.094 0.113 0.000 1.286 73 V CA -1.635 60.744 62.300 0.131 0.000 1.048 73 V CB 1.777 33.718 31.823 0.198 0.000 1.081 73 V HN 0.123 nan 8.190 nan 0.000 0.442 74 K N 1.646 122.112 120.400 0.109 0.000 2.489 74 K HA 0.141 4.507 4.320 0.076 0.000 0.278 74 K C 1.104 177.769 176.600 0.109 0.000 1.000 74 K CA 0.695 57.041 56.287 0.099 0.000 1.012 74 K CB 0.891 33.449 32.500 0.096 0.000 0.903 74 K HN 0.897 nan 8.250 nan 0.000 0.485 75 K N 3.969 124.435 120.400 0.110 0.000 2.519 75 K HA -0.184 4.182 4.320 0.076 0.000 0.196 75 K C 1.071 177.749 176.600 0.130 0.000 1.041 75 K CA 1.723 58.086 56.287 0.127 0.000 0.954 75 K CB -0.317 32.262 32.500 0.132 0.000 0.774 75 K HN 0.693 nan 8.250 nan 0.000 0.480 76 K N 1.414 121.895 120.400 0.136 0.000 2.025 76 K HA -0.133 4.233 4.320 0.076 0.000 0.207 76 K C 2.145 178.832 176.600 0.145 0.000 1.049 76 K CA 1.302 57.700 56.287 0.186 0.000 0.933 76 K CB -0.260 32.359 32.500 0.198 0.000 0.714 76 K HN 0.165 nan 8.250 nan 0.000 0.438 77 K N 1.033 121.486 120.400 0.088 0.000 2.211 77 K HA -0.023 4.343 4.320 0.076 0.000 0.203 77 K C 1.968 178.564 176.600 -0.008 0.000 1.050 77 K CA 0.861 57.154 56.287 0.010 0.000 0.945 77 K CB -0.012 32.496 32.500 0.013 0.000 0.732 77 K HN 0.234 nan 8.250 nan 0.000 0.451 78 I N 0.606 121.207 120.570 0.051 0.000 2.333 78 I HA -0.205 4.011 4.170 0.076 0.000 0.246 78 I C 1.974 178.104 176.117 0.022 0.000 1.106 78 I CA 1.018 62.354 61.300 0.060 0.000 1.411 78 I CB -0.060 38.016 38.000 0.126 0.000 1.082 78 I HN 0.070 nan 8.210 nan 0.000 0.420 79 K N 0.509 120.935 120.400 0.043 0.000 2.097 79 K HA -0.148 4.218 4.320 0.076 0.000 0.205 79 K C 2.245 178.836 176.600 -0.015 0.000 1.050 79 K CA 0.917 57.229 56.287 0.040 0.000 0.938 79 K CB -0.143 32.438 32.500 0.134 0.000 0.718 79 K HN 0.180 nan 8.250 nan 0.000 0.442 80 R N 1.666 122.063 120.500 -0.173 0.000 2.070 80 R HA -0.202 4.184 4.340 0.076 0.000 0.233 80 R C 2.249 178.420 176.300 -0.216 0.000 1.137 80 R CA 1.934 57.726 56.100 -0.512 0.000 0.945 80 R CB -0.086 29.724 30.300 -0.817 0.000 0.845 80 R HN 0.217 nan 8.270 nan 0.000 0.430 81 E N 0.230 120.354 120.200 -0.127 0.000 2.118 81 E HA -0.209 4.187 4.350 0.076 0.000 0.195 81 E C 1.968 178.561 176.600 -0.013 0.000 0.992 81 E CA 1.505 57.884 56.400 -0.035 0.000 0.804 81 E CB -0.083 29.627 29.700 0.017 0.000 0.741 81 E HN 0.446 nan 8.360 nan 0.000 0.458 82 I N 0.676 121.225 120.570 -0.034 0.000 2.163 82 I HA -0.261 3.955 4.170 0.076 0.000 0.240 82 I C 2.699 178.788 176.117 -0.046 0.000 1.081 82 I CA 1.361 62.629 61.300 -0.054 0.000 1.353 82 I CB -0.301 37.638 38.000 -0.102 0.000 1.054 82 I HN 0.098 nan 8.210 nan 0.000 0.407 83 K N 1.672 122.067 120.400 -0.010 0.000 2.032 83 K HA -0.182 4.184 4.320 0.076 0.000 0.209 83 K C 2.068 178.679 176.600 0.018 0.000 1.048 83 K CA 1.647 57.956 56.287 0.036 0.000 0.927 83 K CB -0.183 32.406 32.500 0.149 0.000 0.712 83 K HN 0.209 nan 8.250 nan 0.000 0.441 84 I N 0.947 121.498 120.570 -0.031 0.000 2.208 84 I HA -0.294 3.922 4.170 0.076 0.000 0.245 84 I C 2.100 178.081 176.117 -0.226 0.000 1.097 84 I CA 1.142 62.331 61.300 -0.185 0.000 1.363 84 I CB -0.179 37.669 38.000 -0.252 0.000 1.051 84 I HN 0.200 nan 8.210 nan 0.000 0.413 85 L N -0.161 120.959 121.223 -0.172 0.000 2.141 85 L HA -0.207 4.179 4.340 0.076 0.000 0.209 85 L C 2.564 179.360 176.870 -0.122 0.000 1.094 85 L CA 1.227 55.952 54.840 -0.191 0.000 0.763 85 L CB -0.459 41.577 42.059 -0.038 0.000 0.908 85 L HN 0.307 nan 8.230 nan 0.000 0.437 86 Q N -0.515 119.239 119.800 -0.076 0.000 2.123 86 Q HA -0.122 4.264 4.340 0.076 0.000 0.199 86 Q C 1.888 177.885 176.000 -0.006 0.000 0.966 86 Q CA 1.038 56.818 55.803 -0.039 0.000 0.845 86 Q CB -0.045 28.674 28.738 -0.030 0.000 0.907 86 Q HN 0.487 nan 8.270 nan 0.000 0.439 87 N N 0.696 119.395 118.700 -0.003 0.000 2.188 87 N HA -0.077 4.708 4.740 0.076 0.000 0.184 87 N C 1.592 177.146 175.510 0.073 0.000 1.018 87 N CA 0.994 54.100 53.050 0.093 0.000 0.858 87 N CB 0.002 38.546 38.487 0.095 0.000 0.989 87 N HN 0.222 nan 8.380 nan 0.000 0.426 88 L N 0.027 121.214 121.223 -0.059 0.000 2.509 88 L HA 0.153 4.539 4.340 0.076 0.000 0.222 88 L C 0.772 177.627 176.870 -0.024 0.000 1.123 88 L CA -0.359 54.452 54.840 -0.047 0.000 0.856 88 L CB 0.000 41.850 42.059 -0.349 0.000 0.985 88 L HN 0.086 nan 8.230 nan 0.000 0.456 89 C N 1.486 120.758 119.300 -0.046 0.000 2.523 89 C HA 0.297 4.803 4.460 0.076 0.000 0.406 89 C C 1.805 176.776 174.990 -0.032 0.000 1.449 89 C CA 0.904 59.898 59.018 -0.039 0.000 1.588 89 C CB -0.925 26.802 27.740 -0.020 0.000 2.514 89 C HN 0.867 nan 8.230 nan 0.000 0.606 90 G N 4.280 113.035 108.800 -0.076 0.000 2.313 90 G HA2 -0.072 3.934 3.960 0.076 0.000 0.215 90 G HA3 -0.072 3.934 3.960 0.076 0.000 0.215 90 G C 0.604 175.346 174.900 -0.263 0.000 1.023 90 G CA 0.162 45.193 45.100 -0.114 0.000 0.626 90 G HN 1.568 nan 8.290 nan 0.000 0.503 91 G N 1.989 110.532 108.800 -0.429 0.000 2.630 91 G HA2 0.470 4.476 3.960 0.076 0.000 0.236 91 G HA3 0.470 4.476 3.960 0.076 0.000 0.236 91 G C -1.465 173.118 174.900 -0.529 0.000 1.248 91 G CA 0.247 44.750 45.100 -0.996 0.000 0.844 91 G HN 0.451 nan 8.290 nan 0.000 0.588 92 P HA 0.078 nan 4.420 nan 0.000 0.271 92 P C -0.248 176.953 177.300 -0.165 0.000 1.220 92 P CA -0.185 62.761 63.100 -0.257 0.000 0.768 92 P CB 0.721 32.282 31.700 -0.230 0.000 0.848 93 N N 0.304 118.941 118.700 -0.106 0.000 2.741 93 N HA -0.125 4.661 4.740 0.076 0.000 0.251 93 N C -0.198 175.309 175.510 -0.005 0.000 1.112 93 N CA 0.942 53.959 53.050 -0.056 0.000 0.750 93 N CB -1.429 37.013 38.487 -0.075 0.000 1.119 93 N HN 0.463 nan 8.380 nan 0.000 0.561 94 I N 0.806 121.369 120.570 -0.012 0.000 2.331 94 I HA 0.226 4.442 4.170 0.076 0.000 0.292 94 I C 1.207 177.347 176.117 0.039 0.000 0.998 94 I CA -0.880 60.453 61.300 0.056 0.000 1.267 94 I CB 1.359 39.327 38.000 -0.052 0.000 1.386 94 I HN -0.160 nan 8.210 nan 0.000 0.476 95 V N 8.102 128.081 119.914 0.108 0.000 2.720 95 V HA -0.053 4.113 4.120 0.076 0.000 0.307 95 V C 0.482 176.625 176.094 0.083 0.000 1.071 95 V CA 0.197 62.529 62.300 0.053 0.000 1.199 95 V CB 0.159 31.955 31.823 -0.045 0.000 0.900 95 V HN 0.706 nan 8.190 nan 0.000 0.494 96 K N 6.460 126.937 120.400 0.128 0.000 2.234 96 K HA 0.426 4.791 4.320 0.076 0.000 0.277 96 K C -0.643 176.120 176.600 0.272 0.000 1.038 96 K CA -0.620 55.752 56.287 0.141 0.000 0.888 96 K CB 1.532 34.078 32.500 0.077 0.000 1.091 96 K HN 0.602 nan 8.250 nan 0.000 0.467 97 L N 4.878 126.219 121.223 0.197 0.000 2.319 97 L HA 0.124 4.509 4.340 0.076 0.000 0.280 97 L C 0.216 177.049 176.870 -0.061 0.000 1.099 97 L CA 0.452 55.301 54.840 0.016 0.000 0.828 97 L CB 0.362 42.381 42.059 -0.068 0.000 1.150 97 L HN 0.748 nan 8.230 nan 0.000 0.442 98 L N 2.805 123.950 121.223 -0.130 0.000 2.388 98 L HA 0.373 4.758 4.340 0.076 0.000 0.209 98 L C 0.222 177.033 176.870 -0.099 0.000 1.061 98 L CA 0.166 54.961 54.840 -0.076 0.000 0.834 98 L CB 0.079 42.120 42.059 -0.031 0.000 1.029 98 L HN 0.627 nan 8.230 nan 0.000 0.473 99 D N -1.122 119.157 120.400 -0.202 0.000 2.615 99 D HA 0.518 5.203 4.640 0.076 0.000 0.267 99 D C -1.459 174.721 176.300 -0.199 0.000 1.236 99 D CA -0.384 53.530 54.000 -0.142 0.000 0.839 99 D CB 2.933 43.697 40.800 -0.059 0.000 1.380 99 D HN -0.175 nan 8.370 nan 0.000 0.433 100 I N 1.509 122.026 120.570 -0.088 0.000 2.512 100 I HA 0.421 4.637 4.170 0.076 0.000 0.287 100 I C -0.206 176.031 176.117 0.200 0.000 1.069 100 I CA -0.925 60.343 61.300 -0.053 0.000 1.056 100 I CB 1.919 39.779 38.000 -0.234 0.000 1.229 100 I HN 0.181 nan 8.210 nan 0.000 0.429 101 V N 3.474 123.591 119.914 0.339 0.000 3.160 101 V HA 0.814 4.980 4.120 0.076 0.000 0.310 101 V C -0.920 175.396 176.094 0.370 0.000 1.181 101 V CA -0.796 61.765 62.300 0.436 0.000 1.047 101 V CB 2.303 34.293 31.823 0.278 0.000 1.068 101 V HN 0.945 nan 8.190 nan 0.000 0.441 102 R N 0.065 120.596 120.500 0.051 0.000 2.799 102 R HA 0.684 5.070 4.340 0.076 0.000 0.270 102 R C -1.643 174.556 176.300 -0.168 0.000 1.010 102 R CA -0.619 55.324 56.100 -0.262 0.000 0.916 102 R CB 1.954 31.658 30.300 -0.993 0.000 1.228 102 R HN 0.757 nan 8.270 nan 0.000 0.469 103 D N 0.363 120.675 120.400 -0.148 0.000 2.256 103 D HA 0.042 4.728 4.640 0.076 0.000 0.250 103 D C 0.757 176.992 176.300 -0.109 0.000 1.093 103 D CA -0.280 53.672 54.000 -0.081 0.000 0.882 103 D CB 1.911 42.690 40.800 -0.035 0.000 1.185 103 D HN 0.624 nan 8.370 nan 0.000 0.437 104 Q N 2.043 121.809 119.800 -0.058 0.000 2.083 104 Q HA -0.210 4.176 4.340 0.076 0.000 0.198 104 Q C 1.039 177.035 176.000 -0.006 0.000 0.969 104 Q CA 1.295 57.069 55.803 -0.049 0.000 0.838 104 Q CB 0.052 28.780 28.738 -0.016 0.000 0.900 104 Q HN 0.725 nan 8.270 nan 0.000 0.436 105 H N -0.557 118.477 119.070 -0.060 0.000 2.306 105 H HA 0.018 4.620 4.556 0.076 0.000 0.307 105 H C 2.225 177.525 175.328 -0.047 0.000 1.061 105 H CA 2.139 58.159 56.048 -0.046 0.000 1.359 105 H CB -0.184 29.559 29.762 -0.032 0.000 1.407 105 H HN 0.295 nan 8.280 nan 0.000 0.517 106 S N -0.429 115.243 115.700 -0.047 0.000 2.406 106 S HA -0.075 4.441 4.470 0.076 0.000 0.228 106 S C 1.227 175.759 174.600 -0.112 0.000 1.020 106 S CA 1.099 59.242 58.200 -0.095 0.000 0.965 106 S CB 0.000 63.199 63.200 -0.002 0.000 0.798 106 S HN 0.469 nan 8.310 nan 0.000 0.488 107 K N 1.056 121.384 120.400 -0.120 0.000 3.291 107 K HA -0.113 4.253 4.320 0.076 0.000 0.290 107 K C -0.765 175.747 176.600 -0.147 0.000 1.235 107 K CA 0.985 57.169 56.287 -0.171 0.000 0.848 107 K CB -2.596 29.809 32.500 -0.158 0.000 1.295 107 K HN 0.567 nan 8.250 nan 0.000 0.497 108 T N 2.392 116.891 114.554 -0.090 0.000 2.761 108 T HA 0.340 4.735 4.350 0.076 0.000 0.296 108 T C -2.382 172.301 174.700 -0.028 0.000 0.934 108 T CA -1.047 61.036 62.100 -0.028 0.000 1.091 108 T CB 1.143 70.020 68.868 0.016 0.000 0.896 108 T HN 0.025 nan 8.240 nan 0.000 0.515 109 P HA 0.406 nan 4.420 nan 0.000 0.274 109 P C -0.814 176.607 177.300 0.202 0.000 1.231 109 P CA -0.479 62.732 63.100 0.184 0.000 0.790 109 P CB 0.754 32.666 31.700 0.354 0.000 0.951 110 S N 1.047 116.897 115.700 0.251 0.000 2.566 110 S HA 0.470 4.986 4.470 0.076 0.000 0.273 110 S C -0.997 173.650 174.600 0.079 0.000 1.157 110 S CA -0.572 57.722 58.200 0.158 0.000 0.938 110 S CB 0.560 63.836 63.200 0.126 0.000 1.087 110 S HN 0.201 nan 8.310 nan 0.000 0.474 111 L N 3.469 124.679 121.223 -0.020 0.000 2.317 111 L HA 0.612 4.998 4.340 0.076 0.000 0.281 111 L C -0.800 175.797 176.870 -0.455 0.000 1.024 111 L CA -0.953 53.718 54.840 -0.282 0.000 0.810 111 L CB 1.022 42.860 42.059 -0.368 0.000 1.240 111 L HN 0.454 nan 8.230 nan 0.000 0.427 112 I N 2.771 122.987 120.570 -0.590 0.000 2.339 112 I HA 0.408 4.624 4.170 0.076 0.000 0.290 112 I C -0.318 175.480 176.117 -0.532 0.000 0.994 112 I CA -0.185 60.796 61.300 -0.531 0.000 1.191 112 I CB 0.831 38.397 38.000 -0.725 0.000 1.343 112 I HN 0.320 nan 8.210 nan 0.000 0.458 113 F N 3.179 123.109 119.950 -0.033 0.000 2.575 113 F HA 0.398 4.971 4.527 0.077 0.000 0.330 113 F C 0.882 176.712 175.800 0.051 0.000 1.056 113 F CA -1.002 57.007 58.000 0.015 0.000 0.964 113 F CB 0.921 39.947 39.000 0.043 0.000 1.258 113 F HN 0.493 nan 8.300 nan 0.000 0.484 114 E N 0.154 120.525 120.200 0.286 0.000 2.442 114 E HA -0.012 4.384 4.350 0.076 0.000 0.260 114 E C -1.465 175.271 176.600 0.227 0.000 1.148 114 E CA -0.339 56.182 56.400 0.202 0.000 0.976 114 E CB 0.543 30.327 29.700 0.140 0.000 0.967 114 E HN 0.581 nan 8.360 nan 0.000 0.454 115 Y N 1.190 121.552 120.300 0.103 0.000 2.334 115 Y HA 0.447 5.044 4.550 0.078 0.000 0.328 115 Y C -1.107 174.836 175.900 0.073 0.000 1.130 115 Y CA -0.794 57.361 58.100 0.092 0.000 1.163 115 Y CB 1.260 39.772 38.460 0.087 0.000 1.207 115 Y HN 0.318 nan 8.280 nan 0.000 0.471 116 V N 6.852 126.144 119.914 -1.035 0.000 2.655 116 V HA 0.126 4.292 4.120 0.076 0.000 0.301 116 V C 0.492 176.015 176.094 -0.951 0.000 1.082 116 V CA -1.137 60.717 62.300 -0.743 0.000 0.899 116 V CB 1.550 33.191 31.823 -0.303 0.000 1.014 116 V HN 0.946 nan 8.190 nan 0.000 0.429 117 N N 3.347 121.666 118.700 -0.635 0.000 2.027 117 N HA -0.179 4.607 4.740 0.076 0.000 0.200 117 N C 0.813 176.248 175.510 -0.126 0.000 1.042 117 N CA 2.301 55.221 53.050 -0.216 0.000 0.871 117 N CB -0.184 38.304 38.487 0.002 0.000 1.063 117 N HN 0.951 nan 8.380 nan 0.000 0.438 118 N N -1.062 117.578 118.700 -0.101 0.000 3.779 118 N HA -0.145 4.640 4.740 0.076 0.000 0.279 118 N C -1.673 173.831 175.510 -0.011 0.000 2.052 118 N CA 0.654 53.669 53.050 -0.058 0.000 2.429 118 N CB -1.065 37.381 38.487 -0.067 0.000 0.554 118 N HN 0.190 nan 8.380 nan 0.000 0.551 119 T N 3.076 117.629 114.554 -0.002 0.000 2.756 119 T HA 0.161 4.557 4.350 0.076 0.000 0.290 119 T C -0.134 174.561 174.700 -0.008 0.000 0.985 119 T CA -0.502 61.602 62.100 0.007 0.000 0.955 119 T CB 1.002 69.886 68.868 0.027 0.000 0.930 119 T HN 0.458 nan 8.240 nan 0.000 0.451 120 D N 2.355 122.736 120.400 -0.033 0.000 2.793 120 D HA -0.132 4.554 4.640 0.076 0.000 0.230 120 D C 1.105 177.314 176.300 -0.152 0.000 1.139 120 D CA -0.061 53.886 54.000 -0.088 0.000 0.838 120 D CB 0.167 40.886 40.800 -0.134 0.000 1.149 120 D HN 0.560 nan 8.370 nan 0.000 0.526 121 F N 3.473 123.250 119.950 -0.289 0.000 2.250 121 F HA -0.058 4.516 4.527 0.078 0.000 0.301 121 F C 1.600 177.099 175.800 -0.502 0.000 1.077 121 F CA 0.839 58.526 58.000 -0.522 0.000 1.348 121 F CB -0.307 38.111 39.000 -0.969 0.000 1.040 121 F HN 0.255 nan 8.300 nan 0.000 0.509 122 K N 0.532 120.216 120.400 -1.194 0.000 2.439 122 K HA 0.041 4.407 4.320 0.076 0.000 0.197 122 K C 1.662 178.042 176.600 -0.367 0.000 1.041 122 K CA 0.964 56.741 56.287 -0.849 0.000 0.970 122 K CB 0.063 32.072 32.500 -0.819 0.000 0.773 122 K HN 0.352 nan 8.250 nan 0.000 0.479 123 V N 0.235 119.992 119.914 -0.263 0.000 3.379 123 V HA -0.069 4.097 4.120 0.076 0.000 0.249 123 V C 1.609 177.670 176.094 -0.056 0.000 1.184 123 V CA 0.314 62.538 62.300 -0.126 0.000 1.106 123 V CB 0.247 32.010 31.823 -0.100 0.000 0.826 123 V HN 0.139 nan 8.190 nan 0.000 0.465 124 L N -0.317 120.888 121.223 -0.031 0.000 2.022 124 L HA -0.016 4.369 4.340 0.076 0.000 0.204 124 L C 2.398 179.342 176.870 0.123 0.000 1.076 124 L CA 2.184 57.039 54.840 0.026 0.000 0.749 124 L CB -0.883 41.214 42.059 0.062 0.000 0.903 124 L HN 0.285 nan 8.230 nan 0.000 0.439 125 Y N 0.414 120.674 120.300 -0.066 0.000 2.133 125 Y HA -0.226 4.371 4.550 0.078 0.000 0.279 125 Y C -0.153 175.735 175.900 -0.020 0.000 1.209 125 Y CA 1.912 59.997 58.100 -0.026 0.000 1.152 125 Y CB -2.671 35.818 38.460 0.049 0.000 0.961 125 Y HN 0.322 nan 8.280 nan 0.000 0.512 126 P HA -0.119 nan 4.420 nan 0.000 0.219 126 P C 1.500 178.842 177.300 0.070 0.000 1.146 126 P CA 2.457 65.609 63.100 0.086 0.000 0.808 126 P CB -0.225 31.501 31.700 0.044 0.000 0.779 127 T N -4.599 109.982 114.554 0.045 0.000 3.081 127 T HA 0.133 4.529 4.350 0.076 0.000 0.250 127 T C 0.703 175.435 174.700 0.053 0.000 1.100 127 T CA -0.077 62.048 62.100 0.042 0.000 1.038 127 T CB -0.791 68.094 68.868 0.029 0.000 0.962 127 T HN -0.076 nan 8.240 nan 0.000 0.516 128 L N 3.564 124.803 121.223 0.027 0.000 2.490 128 L HA 0.272 4.658 4.340 0.076 0.000 0.274 128 L C 1.220 178.149 176.870 0.098 0.000 1.201 128 L CA -0.395 54.472 54.840 0.046 0.000 0.869 128 L CB 0.375 42.421 42.059 -0.021 0.000 1.123 128 L HN 0.368 nan 8.230 nan 0.000 0.484 129 T N -2.554 112.078 114.554 0.130 0.000 2.881 129 T HA 0.056 4.452 4.350 0.076 0.000 0.278 129 T C 0.901 175.662 174.700 0.101 0.000 0.982 129 T CA -0.694 61.489 62.100 0.139 0.000 0.989 129 T CB 1.543 70.496 68.868 0.141 0.000 1.058 129 T HN 0.708 nan 8.240 nan 0.000 0.529 130 D N -0.469 119.989 120.400 0.096 0.000 2.116 130 D HA -0.250 4.436 4.640 0.076 0.000 0.193 130 D C 1.439 177.766 176.300 0.045 0.000 0.998 130 D CA 1.669 55.696 54.000 0.045 0.000 0.836 130 D CB -0.223 40.607 40.800 0.050 0.000 0.951 130 D HN 0.676 nan 8.370 nan 0.000 0.449 131 Y N 1.629 121.914 120.300 -0.025 0.000 2.200 131 Y HA -0.138 4.458 4.550 0.077 0.000 0.290 131 Y C 2.039 177.933 175.900 -0.010 0.000 1.137 131 Y CA 1.832 59.899 58.100 -0.055 0.000 1.163 131 Y CB -0.318 38.099 38.460 -0.072 0.000 0.988 131 Y HN -0.077 nan 8.280 nan 0.000 0.518 132 D N 0.435 120.863 120.400 0.048 0.000 2.116 132 D HA -0.254 4.431 4.640 0.076 0.000 0.193 132 D C 2.319 178.647 176.300 0.047 0.000 0.998 132 D CA 2.101 56.132 54.000 0.052 0.000 0.836 132 D CB -0.411 40.535 40.800 0.244 0.000 0.951 132 D HN 0.445 nan 8.370 nan 0.000 0.449 133 I N 0.847 121.445 120.570 0.048 0.000 2.163 133 I HA -0.265 3.951 4.170 0.076 0.000 0.243 133 I C 2.590 178.775 176.117 0.114 0.000 1.085 133 I CA 1.101 62.449 61.300 0.080 0.000 1.347 133 I CB -0.173 37.845 38.000 0.030 0.000 1.044 133 I HN -0.055 nan 8.210 nan 0.000 0.408 134 R N -0.286 120.185 120.500 -0.049 0.000 2.091 134 R HA -0.233 4.153 4.340 0.076 0.000 0.238 134 R C 2.396 178.656 176.300 -0.067 0.000 1.136 134 R CA 1.866 57.894 56.100 -0.120 0.000 0.959 134 R CB -0.710 29.229 30.300 -0.602 0.000 0.856 134 R HN 0.362 nan 8.270 nan 0.000 0.437 135 Y N 0.529 120.561 120.300 -0.446 0.000 2.114 135 Y HA -0.273 4.325 4.550 0.080 0.000 0.284 135 Y C 1.886 177.645 175.900 -0.235 0.000 1.143 135 Y CA 1.433 59.266 58.100 -0.446 0.000 1.135 135 Y CB -0.419 37.631 38.460 -0.684 0.000 0.980 135 Y HN -0.044 nan 8.280 nan 0.000 0.499 136 Y N -0.187 120.033 120.300 -0.132 0.000 2.242 136 Y HA -0.224 4.372 4.550 0.076 0.000 0.291 136 Y C 2.465 178.256 175.900 -0.181 0.000 1.137 136 Y CA 1.041 59.027 58.100 -0.191 0.000 1.181 136 Y CB -0.529 37.903 38.460 -0.047 0.000 0.989 136 Y HN 0.155 nan 8.280 nan 0.000 0.527 137 I N -1.367 119.251 120.570 0.079 0.000 2.252 137 I HA -0.326 3.890 4.170 0.076 0.000 0.245 137 I C 2.207 178.220 176.117 -0.172 0.000 1.102 137 I CA 1.462 62.794 61.300 0.054 0.000 1.385 137 I CB -1.428 36.739 38.000 0.279 0.000 1.064 137 I HN 0.220 nan 8.210 nan 0.000 0.414 138 Y N 2.567 122.589 120.300 -0.462 0.000 2.114 138 Y HA -0.262 4.316 4.550 0.048 0.000 0.282 138 Y C 2.576 178.185 175.900 -0.484 0.000 1.165 138 Y CA 1.810 59.467 58.100 -0.739 0.000 1.148 138 Y CB -0.126 37.924 38.460 -0.683 0.000 0.972 138 Y HN 0.169 nan 8.280 nan 0.000 0.504 139 E N -0.210 119.751 120.200 -0.399 0.000 2.110 139 E HA -0.186 4.210 4.350 0.076 0.000 0.193 139 E C 2.197 178.628 176.600 -0.282 0.000 0.988 139 E CA 1.138 57.312 56.400 -0.377 0.000 0.804 139 E CB -0.647 28.838 29.700 -0.358 0.000 0.745 139 E HN 0.484 nan 8.360 nan 0.000 0.458 140 L N 0.651 121.742 121.223 -0.219 0.000 2.093 140 L HA -0.070 4.315 4.340 0.076 0.000 0.208 140 L C 2.148 178.891 176.870 -0.211 0.000 1.085 140 L CA 1.223 55.958 54.840 -0.175 0.000 0.755 140 L CB -0.461 41.521 42.059 -0.128 0.000 0.904 140 L HN 0.044 nan 8.230 nan 0.000 0.435 141 L N -0.769 120.286 121.223 -0.281 0.000 2.131 141 L HA -0.208 4.177 4.340 0.076 0.000 0.210 141 L C 2.526 179.215 176.870 -0.302 0.000 1.092 141 L CA 1.213 55.880 54.840 -0.288 0.000 0.759 141 L CB -0.473 41.360 42.059 -0.376 0.000 0.903 141 L HN 0.255 nan 8.230 nan 0.000 0.435 142 K N -0.080 120.093 120.400 -0.377 0.000 2.057 142 K HA -0.145 4.220 4.320 0.076 0.000 0.207 142 K C 2.256 178.761 176.600 -0.158 0.000 1.049 142 K CA 1.334 57.444 56.287 -0.296 0.000 0.931 142 K CB -0.257 32.047 32.500 -0.327 0.000 0.714 142 K HN 0.283 nan 8.250 nan 0.000 0.440 143 A N 1.397 124.132 122.820 -0.143 0.000 1.902 143 A HA -0.146 4.220 4.320 0.076 0.000 0.217 143 A C 2.130 179.692 177.584 -0.037 0.000 1.181 143 A CA 1.340 53.351 52.037 -0.043 0.000 0.623 143 A CB -0.618 18.366 19.000 -0.026 0.000 0.818 143 A HN 0.151 nan 8.150 nan 0.000 0.443 144 L N -0.808 120.318 121.223 -0.162 0.000 2.072 144 L HA -0.152 4.234 4.340 0.076 0.000 0.205 144 L C 2.408 178.975 176.870 -0.504 0.000 1.079 144 L CA 1.615 56.236 54.840 -0.365 0.000 0.752 144 L CB -0.549 41.300 42.059 -0.350 0.000 0.906 144 L HN 0.453 nan 8.230 nan 0.000 0.436 145 D N -0.746 119.510 120.400 -0.239 0.000 2.149 145 D HA -0.284 4.402 4.640 0.076 0.000 0.198 145 D C 2.062 178.281 176.300 -0.135 0.000 0.990 145 D CA 1.276 55.216 54.000 -0.101 0.000 0.839 145 D CB -0.037 40.751 40.800 -0.021 0.000 0.948 145 D HN 0.284 nan 8.370 nan 0.000 0.460 146 Y N 0.779 120.956 120.300 -0.205 0.000 2.133 146 Y HA -0.203 4.389 4.550 0.070 0.000 0.287 146 Y C 2.679 178.454 175.900 -0.209 0.000 1.134 146 Y CA 1.954 59.937 58.100 -0.195 0.000 1.133 146 Y CB -0.807 37.564 38.460 -0.149 0.000 0.987 146 Y HN 0.368 nan 8.280 nan 0.000 0.502 147 C N -0.595 118.595 119.300 -0.184 0.000 2.435 147 C HA -0.134 4.372 4.460 0.076 0.000 0.279 147 C C 2.411 177.299 174.990 -0.170 0.000 1.321 147 C CA 1.346 60.262 59.018 -0.170 0.000 1.752 147 C CB -1.842 25.974 27.740 0.127 0.000 1.959 147 C HN 0.624 nan 8.230 nan 0.000 0.500 148 H N 2.073 120.955 119.070 -0.313 0.000 2.357 148 H HA -0.102 4.495 4.556 0.069 0.000 0.301 148 H C 2.692 177.427 175.328 -0.988 0.000 1.082 148 H CA 1.611 57.265 56.048 -0.657 0.000 1.342 148 H CB -0.032 29.425 29.762 -0.509 0.000 1.389 148 H HN 0.724 nan 8.280 nan 0.000 0.511 149 S N 0.741 115.763 115.700 -1.129 0.000 2.442 149 S HA -0.138 4.378 4.470 0.076 0.000 0.236 149 S C 1.588 175.707 174.600 -0.802 0.000 1.007 149 S CA 0.856 58.059 58.200 -1.662 0.000 0.965 149 S CB 0.048 62.553 63.200 -1.157 0.000 0.773 149 S HN 0.351 nan 8.310 nan 0.000 0.504 150 Q N 0.723 120.184 119.800 -0.564 0.000 2.246 150 Q HA 0.313 4.699 4.340 0.076 0.000 0.202 150 Q C 1.154 177.183 176.000 0.047 0.000 0.883 150 Q CA 0.491 56.130 55.803 -0.273 0.000 0.952 150 Q CB -0.012 28.559 28.738 -0.279 0.000 1.078 150 Q HN 0.774 nan 8.270 nan 0.000 0.493 151 G N 1.443 110.274 108.800 0.052 0.000 2.198 151 G HA2 -0.263 3.743 3.960 0.076 0.000 0.257 151 G HA3 -0.263 3.743 3.960 0.076 0.000 0.257 151 G C -0.019 175.136 174.900 0.425 0.000 1.042 151 G CA 0.108 45.435 45.100 0.379 0.000 0.791 151 G HN 0.352 nan 8.290 nan 0.000 0.502 152 I N -0.190 120.582 120.570 0.337 0.000 2.582 152 I HA 0.534 4.750 4.170 0.076 0.000 0.292 152 I C 0.423 176.798 176.117 0.429 0.000 1.066 152 I CA -0.986 60.438 61.300 0.208 0.000 1.053 152 I CB 1.891 39.861 38.000 -0.050 0.000 1.241 152 I HN 0.006 nan 8.210 nan 0.000 0.421 153 M N 4.444 124.219 119.600 0.292 0.000 2.336 153 M HA 0.300 4.826 4.480 0.076 0.000 0.342 153 M C 0.938 177.372 176.300 0.224 0.000 1.128 153 M CA -0.615 54.865 55.300 0.301 0.000 1.016 153 M CB 1.772 34.422 32.600 0.084 0.000 1.665 153 M HN 0.626 nan 8.290 nan 0.000 0.445 154 H N 3.886 123.039 119.070 0.139 0.000 2.343 154 H HA 0.087 4.689 4.556 0.077 0.000 0.303 154 H C 0.421 175.669 175.328 -0.134 0.000 1.068 154 H CA 1.800 57.788 56.048 -0.100 0.000 1.359 154 H CB 0.536 30.087 29.762 -0.350 0.000 1.402 154 H HN 0.744 nan 8.280 nan 0.000 0.515 155 R N -0.025 120.513 120.500 0.063 0.000 3.953 155 R HA -0.187 4.199 4.340 0.076 0.000 0.340 155 R C -0.646 175.650 176.300 -0.008 0.000 1.195 155 R CA 1.067 57.162 56.100 -0.008 0.000 0.929 155 R CB -1.659 28.609 30.300 -0.054 0.000 1.402 155 R HN 0.345 nan 8.270 nan 0.000 0.540 156 D N -0.171 120.310 120.400 0.135 0.000 3.118 156 D HA 0.137 4.823 4.640 0.076 0.000 0.352 156 D C -0.778 175.521 176.300 -0.002 0.000 1.498 156 D CA -0.146 53.882 54.000 0.046 0.000 0.759 156 D CB 0.771 41.529 40.800 -0.070 0.000 1.251 156 D HN -0.021 nan 8.370 nan 0.000 0.504 157 V N 2.530 122.390 119.914 -0.091 0.000 2.508 157 V HA 0.375 4.541 4.120 0.076 0.000 0.281 157 V C 0.404 176.234 176.094 -0.439 0.000 1.041 157 V CA 0.425 62.535 62.300 -0.316 0.000 1.016 157 V CB 0.700 32.379 31.823 -0.240 0.000 0.984 157 V HN 0.321 nan 8.190 nan 0.000 0.478 158 K N 3.835 123.889 120.400 -0.576 0.000 2.642 158 K HA 0.445 4.810 4.320 0.076 0.000 0.290 158 K C -2.972 173.280 176.600 -0.581 0.000 1.006 158 K CA -1.531 54.176 56.287 -0.967 0.000 0.869 158 K CB 1.294 33.164 32.500 -1.049 0.000 1.499 158 K HN 0.069 nan 8.250 nan 0.000 0.403 159 P HA -0.176 nan 4.420 nan 0.000 0.216 159 P C 0.387 177.290 177.300 -0.662 0.000 1.150 159 P CA 1.586 64.226 63.100 -0.767 0.000 0.843 159 P CB -0.111 30.610 31.700 -1.632 0.000 0.787 160 H N -2.052 116.677 119.070 -0.568 0.000 2.456 160 H HA -0.008 4.594 4.556 0.076 0.000 0.296 160 H C 1.021 176.227 175.328 -0.203 0.000 1.079 160 H CA 0.984 56.883 56.048 -0.248 0.000 1.322 160 H CB -0.937 28.748 29.762 -0.128 0.000 1.388 160 H HN 0.137 nan 8.280 nan 0.000 0.538 161 N N 0.455 119.073 118.700 -0.137 0.000 2.276 161 N HA 0.088 4.874 4.740 0.076 0.000 0.212 161 N C -0.819 174.560 175.510 -0.218 0.000 1.127 161 N CA 0.134 53.078 53.050 -0.178 0.000 0.834 161 N CB 1.125 39.484 38.487 -0.213 0.000 1.014 161 N HN 0.044 nan 8.380 nan 0.000 0.491 162 V N 1.788 121.589 119.914 -0.189 0.000 2.340 162 V HA 0.344 4.510 4.120 0.076 0.000 0.277 162 V C 0.114 176.140 176.094 -0.112 0.000 1.017 162 V CA -0.478 61.726 62.300 -0.160 0.000 0.820 162 V CB 1.388 33.117 31.823 -0.157 0.000 1.028 162 V HN 0.082 nan 8.190 nan 0.000 0.436 163 M N 5.351 124.891 119.600 -0.100 0.000 2.211 163 M HA 0.540 5.065 4.480 0.076 0.000 0.356 163 M C -0.715 175.537 176.300 -0.080 0.000 1.216 163 M CA 0.226 55.475 55.300 -0.084 0.000 1.134 163 M CB 1.115 33.657 32.600 -0.096 0.000 1.564 163 M HN 0.433 nan 8.290 nan 0.000 0.463 164 I N 2.094 122.618 120.570 -0.076 0.000 2.499 164 I HA 0.201 4.417 4.170 0.076 0.000 0.288 164 I C -0.626 175.479 176.117 -0.019 0.000 1.048 164 I CA -0.592 60.655 61.300 -0.088 0.000 1.062 164 I CB 2.103 39.959 38.000 -0.240 0.000 1.238 164 I HN 0.563 nan 8.210 nan 0.000 0.426 165 D N 5.191 125.614 120.400 0.038 0.000 2.499 165 D HA 0.075 4.760 4.640 0.076 0.000 0.225 165 D C 0.933 177.334 176.300 0.168 0.000 1.124 165 D CA -0.171 53.873 54.000 0.073 0.000 0.938 165 D CB 0.504 41.331 40.800 0.046 0.000 1.014 165 D HN 0.521 nan 8.370 nan 0.000 0.517 166 H N 2.560 121.671 119.070 0.068 0.000 2.489 166 H HA -0.090 4.511 4.556 0.075 0.000 0.293 166 H C 1.538 176.948 175.328 0.138 0.000 1.066 166 H CA 1.801 57.934 56.048 0.141 0.000 1.305 166 H CB 0.450 30.268 29.762 0.094 0.000 1.386 166 H HN 0.538 nan 8.280 nan 0.000 0.551 167 E N -0.307 119.917 120.200 0.041 0.000 2.112 167 E HA -0.053 4.343 4.350 0.076 0.000 0.190 167 E C 1.501 178.088 176.600 -0.023 0.000 0.979 167 E CA 0.680 57.060 56.400 -0.035 0.000 0.814 167 E CB 0.103 29.814 29.700 0.018 0.000 0.762 167 E HN 0.519 nan 8.360 nan 0.000 0.460 168 L N 0.172 121.417 121.223 0.036 0.000 2.592 168 L HA 0.235 4.620 4.340 0.076 0.000 0.227 168 L C 0.394 177.311 176.870 0.079 0.000 1.127 168 L CA -0.027 54.840 54.840 0.044 0.000 0.884 168 L CB 0.024 42.118 42.059 0.059 0.000 1.065 168 L HN 0.067 nan 8.230 nan 0.000 0.457 169 R N 0.807 121.391 120.500 0.141 0.000 3.416 169 R HA -0.188 4.198 4.340 0.076 0.000 0.263 169 R C 0.177 176.710 176.300 0.388 0.000 1.053 169 R CA 0.643 56.922 56.100 0.297 0.000 0.705 169 R CB -1.603 28.704 30.300 0.011 0.000 1.124 169 R HN 0.311 nan 8.270 nan 0.000 0.444 170 K N 1.183 121.761 120.400 0.296 0.000 2.156 170 K HA 0.640 5.006 4.320 0.076 0.000 0.254 170 K C -0.803 175.912 176.600 0.192 0.000 0.950 170 K CA -0.675 55.736 56.287 0.206 0.000 0.849 170 K CB 1.267 33.831 32.500 0.106 0.000 1.100 170 K HN 0.169 nan 8.250 nan 0.000 0.434 171 L N 2.659 123.957 121.223 0.125 0.000 2.409 171 L HA 0.623 5.009 4.340 0.076 0.000 0.262 171 L C -1.553 175.318 176.870 0.002 0.000 0.992 171 L CA -0.743 54.132 54.840 0.058 0.000 0.817 171 L CB 1.863 43.978 42.059 0.093 0.000 1.350 171 L HN 0.663 nan 8.230 nan 0.000 0.411 172 R N 3.595 124.079 120.500 -0.026 0.000 2.584 172 R HA 0.450 4.835 4.340 0.076 0.000 0.276 172 R C -1.677 174.600 176.300 -0.038 0.000 1.046 172 R CA -0.845 55.242 56.100 -0.022 0.000 0.906 172 R CB 2.143 32.427 30.300 -0.025 0.000 1.215 172 R HN 0.532 nan 8.270 nan 0.000 0.449 173 L N 5.078 126.305 121.223 0.006 0.000 2.281 173 L HA 0.493 4.879 4.340 0.076 0.000 0.285 173 L C -0.055 176.848 176.870 0.055 0.000 1.074 173 L CA -0.121 54.687 54.840 -0.053 0.000 0.817 173 L CB 0.307 42.346 42.059 -0.033 0.000 1.168 173 L HN 0.665 nan 8.230 nan 0.000 0.434 174 I N 0.660 121.161 120.570 -0.115 0.000 3.237 174 I HA 0.634 4.849 4.170 0.076 0.000 0.308 174 I C -0.485 175.493 176.117 -0.230 0.000 1.093 174 I CA -0.974 60.267 61.300 -0.097 0.000 1.001 174 I CB 1.422 39.324 38.000 -0.163 0.000 1.245 174 I HN 0.580 nan 8.210 nan 0.000 0.485 175 D N 1.629 121.926 120.400 -0.172 0.000 3.508 175 D HA -0.217 4.469 4.640 0.076 0.000 0.232 175 D C -1.076 175.007 176.300 -0.361 0.000 1.131 175 D CA 0.734 54.638 54.000 -0.161 0.000 1.040 175 D CB -0.547 40.173 40.800 -0.134 0.000 0.879 175 D HN 0.632 nan 8.370 nan 0.000 0.407 176 W N 1.609 122.823 121.300 -0.144 0.000 3.314 176 W HA 0.488 5.190 4.660 0.071 0.000 0.419 176 W C 2.021 178.394 176.519 -0.243 0.000 1.021 176 W CA -0.042 57.141 57.345 -0.270 0.000 1.935 176 W CB 0.063 29.429 29.460 -0.157 0.000 1.008 176 W HN 0.452 nan 8.180 nan 0.000 0.803 177 G N -0.156 108.563 108.800 -0.135 0.000 2.650 177 G HA2 -0.076 3.930 3.960 0.076 0.000 0.214 177 G HA3 -0.076 3.930 3.960 0.076 0.000 0.214 177 G C 1.074 175.826 174.900 -0.248 0.000 1.136 177 G CA 0.516 45.520 45.100 -0.161 0.000 0.789 177 G HN 0.329 nan 8.290 nan 0.000 0.536 178 L N -0.008 121.047 121.223 -0.279 0.000 2.858 178 L HA 0.397 4.783 4.340 0.076 0.000 0.251 178 L C 1.407 178.159 176.870 -0.197 0.000 1.149 178 L CA -0.443 54.254 54.840 -0.238 0.000 0.955 178 L CB 0.384 42.307 42.059 -0.226 0.000 1.289 178 L HN 0.152 nan 8.230 nan 0.000 0.542 179 A N 0.696 123.382 122.820 -0.224 0.000 2.425 179 A HA 0.374 4.740 4.320 0.076 0.000 0.242 179 A C 0.139 177.661 177.584 -0.104 0.000 1.077 179 A CA 0.412 52.365 52.037 -0.140 0.000 0.781 179 A CB 0.496 19.502 19.000 0.011 0.000 1.020 179 A HN 0.181 nan 8.150 nan 0.000 0.494 180 E N -0.287 119.864 120.200 -0.081 0.000 2.429 180 E HA 0.460 4.856 4.350 0.076 0.000 0.276 180 E C -1.578 174.997 176.600 -0.042 0.000 0.953 180 E CA -0.414 55.978 56.400 -0.014 0.000 0.787 180 E CB 1.517 31.247 29.700 0.051 0.000 1.307 180 E HN 0.477 nan 8.360 nan 0.000 0.458 181 F N 1.186 121.247 119.950 0.185 0.000 2.412 181 F HA 0.163 4.736 4.527 0.077 0.000 0.348 181 F C 0.397 176.205 175.800 0.014 0.000 1.102 181 F CA -0.362 57.715 58.000 0.129 0.000 1.196 181 F CB 0.451 39.556 39.000 0.176 0.000 1.144 181 F HN 0.308 nan 8.300 nan 0.000 0.541 182 Y N 4.300 124.592 120.300 -0.013 0.000 2.336 182 Y HA 0.296 4.895 4.550 0.082 0.000 0.335 182 Y C -0.654 175.085 175.900 -0.267 0.000 1.046 182 Y CA -0.606 57.414 58.100 -0.133 0.000 1.198 182 Y CB 0.029 38.276 38.460 -0.354 0.000 1.182 182 Y HN 0.419 nan 8.280 nan 0.000 0.502 183 H N 7.209 125.847 119.070 -0.720 0.000 2.727 183 H HA 0.268 4.871 4.556 0.078 0.000 0.330 183 H C -2.530 172.269 175.328 -0.881 0.000 0.986 183 H CA -2.141 53.495 56.048 -0.686 0.000 1.251 183 H CB 1.559 31.056 29.762 -0.441 0.000 1.493 183 H HN 0.552 nan 8.280 nan 0.000 0.515 184 P HA -0.094 nan 4.420 nan 0.000 0.261 184 P C 1.143 178.340 177.300 -0.171 0.000 1.165 184 P CA 1.735 64.671 63.100 -0.273 0.000 0.759 184 P CB 0.415 32.086 31.700 -0.049 0.000 0.772 185 G N 2.008 110.763 108.800 -0.075 0.000 2.284 185 G HA2 -0.341 3.665 3.960 0.076 0.000 0.261 185 G HA3 -0.341 3.665 3.960 0.076 0.000 0.261 185 G C 0.429 175.237 174.900 -0.155 0.000 0.997 185 G CA 0.423 45.479 45.100 -0.074 0.000 0.621 185 G HN 0.714 nan 8.290 nan 0.000 0.534 186 K N 1.503 121.746 120.400 -0.263 0.000 2.469 186 K HA 0.304 4.670 4.320 0.076 0.000 0.274 186 K C -0.062 176.236 176.600 -0.503 0.000 0.983 186 K CA 0.346 56.369 56.287 -0.440 0.000 0.974 186 K CB 0.115 32.218 32.500 -0.663 0.000 0.913 186 K HN 0.421 nan 8.250 nan 0.000 0.493 187 E N 3.288 123.202 120.200 -0.477 0.000 2.092 187 E HA 0.139 4.535 4.350 0.076 0.000 0.271 187 E C -1.115 175.239 176.600 -0.409 0.000 0.919 187 E CA -0.503 55.693 56.400 -0.341 0.000 0.760 187 E CB 0.760 30.352 29.700 -0.180 0.000 1.106 187 E HN 0.394 nan 8.360 nan 0.000 0.408 188 Y N 0.960 121.111 120.300 -0.248 0.000 2.418 188 Y HA 0.147 4.743 4.550 0.078 0.000 0.327 188 Y C 1.022 176.910 175.900 -0.021 0.000 1.309 188 Y CA -0.875 57.121 58.100 -0.174 0.000 1.423 188 Y CB 0.596 38.842 38.460 -0.357 0.000 1.423 188 Y HN 0.398 nan 8.280 nan 0.000 0.532 189 N N 0.584 119.441 118.700 0.262 0.000 2.488 189 N HA 0.068 4.854 4.740 0.076 0.000 0.274 189 N C 0.436 176.114 175.510 0.281 0.000 1.111 189 N CA 0.028 53.203 53.050 0.207 0.000 0.974 189 N CB 1.606 40.191 38.487 0.164 0.000 1.089 189 N HN 0.614 nan 8.380 nan 0.000 0.465 190 V N 1.815 121.852 119.914 0.205 0.000 3.623 190 V HA 0.230 4.396 4.120 0.076 0.000 0.271 190 V C 0.857 176.987 176.094 0.060 0.000 1.248 190 V CA 0.561 62.954 62.300 0.154 0.000 1.156 190 V CB -0.536 31.345 31.823 0.096 0.000 0.870 190 V HN 0.458 nan 8.190 nan 0.000 0.453 191 R N 1.656 122.202 120.500 0.076 0.000 4.071 191 R HA 0.515 4.901 4.340 0.076 0.000 0.220 191 R C -0.528 175.798 176.300 0.042 0.000 1.614 191 R CA 0.029 56.158 56.100 0.049 0.000 1.505 191 R CB 0.804 31.141 30.300 0.061 0.000 1.384 191 R HN 0.627 nan 8.270 nan 0.000 0.758 192 V N -2.405 117.515 119.914 0.010 0.000 3.102 192 V HA 0.963 5.129 4.120 0.076 0.000 0.312 192 V C 0.019 176.096 176.094 -0.029 0.000 1.135 192 V CA -0.841 61.452 62.300 -0.011 0.000 1.022 192 V CB 1.637 33.453 31.823 -0.012 0.000 1.056 192 V HN 0.606 nan 8.190 nan 0.000 0.436 193 A N 1.069 123.872 122.820 -0.027 0.000 4.772 193 A HA 0.083 4.448 4.320 0.076 0.000 0.553 193 A C 0.119 177.715 177.584 0.020 0.000 1.107 193 A CA 0.370 52.408 52.037 0.002 0.000 0.419 193 A CB -2.172 16.845 19.000 0.028 0.000 3.151 193 A HN 2.059 nan 8.150 nan 0.000 0.491 194 S N -0.189 115.551 115.700 0.067 0.000 2.541 194 S HA 0.489 5.005 4.470 0.076 0.000 0.283 194 S C 1.447 176.080 174.600 0.054 0.000 1.196 194 S CA 0.104 58.330 58.200 0.043 0.000 1.062 194 S CB 1.509 64.746 63.200 0.062 0.000 1.009 194 S HN 0.888 nan 8.310 nan 0.000 0.502 195 R N 1.262 121.693 120.500 -0.115 0.000 2.159 195 R HA -0.235 4.151 4.340 0.076 0.000 0.252 195 R C 0.929 177.186 176.300 -0.071 0.000 1.144 195 R CA 2.156 58.162 56.100 -0.156 0.000 0.961 195 R CB -0.447 29.673 30.300 -0.299 0.000 0.877 195 R HN 0.747 nan 8.270 nan 0.000 0.444 196 Y N -1.401 118.935 120.300 0.058 0.000 2.574 196 Y HA -0.063 4.532 4.550 0.075 0.000 0.294 196 Y C 1.092 176.743 175.900 -0.415 0.000 1.142 196 Y CA 0.540 58.536 58.100 -0.173 0.000 1.314 196 Y CB -0.065 38.202 38.460 -0.322 0.000 0.991 196 Y HN 0.064 nan 8.280 nan 0.000 0.555 197 F N -0.521 119.607 119.950 0.297 0.000 2.683 197 F HA 0.268 4.840 4.527 0.074 0.000 0.306 197 F C 0.547 176.513 175.800 0.277 0.000 1.102 197 F CA -0.883 57.298 58.000 0.301 0.000 1.244 197 F CB 0.094 39.205 39.000 0.185 0.000 1.029 197 F HN -0.342 nan 8.300 nan 0.000 0.545 198 K N 1.269 121.816 120.400 0.246 0.000 2.322 198 K HA 0.378 4.743 4.320 0.076 0.000 0.283 198 K C 0.757 177.281 176.600 -0.128 0.000 1.042 198 K CA -0.256 56.062 56.287 0.052 0.000 0.958 198 K CB 0.786 33.269 32.500 -0.029 0.000 0.984 198 K HN 0.217 nan 8.250 nan 0.000 0.473 199 G N 3.228 111.812 108.800 -0.360 0.000 2.537 199 G HA2 0.112 4.118 3.960 0.076 0.000 0.273 199 G HA3 0.112 4.118 3.960 0.076 0.000 0.273 199 G C -1.764 172.678 174.900 -0.763 0.000 1.189 199 G CA -1.437 43.047 45.100 -1.026 0.000 0.881 199 G HN 0.344 nan 8.290 nan 0.000 0.535 200 P HA -0.216 nan 4.420 nan 0.000 0.218 200 P C 1.943 179.139 177.300 -0.174 0.000 1.154 200 P CA 1.800 64.639 63.100 -0.435 0.000 0.872 200 P CB 0.178 31.642 31.700 -0.392 0.000 0.790 201 E N 0.106 120.209 120.200 -0.161 0.000 2.130 201 E HA -0.189 4.206 4.350 0.076 0.000 0.196 201 E C 1.877 178.398 176.600 -0.133 0.000 0.998 201 E CA 1.375 57.719 56.400 -0.093 0.000 0.806 201 E CB -1.359 28.214 29.700 -0.211 0.000 0.738 201 E HN 0.307 nan 8.360 nan 0.000 0.459 202 L N 0.197 121.291 121.223 -0.215 0.000 2.313 202 L HA 0.011 4.397 4.340 0.076 0.000 0.214 202 L C 2.600 179.404 176.870 -0.110 0.000 1.119 202 L CA 0.429 55.169 54.840 -0.166 0.000 0.809 202 L CB -0.250 41.674 42.059 -0.225 0.000 0.933 202 L HN 0.060 nan 8.230 nan 0.000 0.449 203 L N -0.503 120.639 121.223 -0.134 0.000 2.375 203 L HA -0.019 4.367 4.340 0.076 0.000 0.215 203 L C 1.918 178.721 176.870 -0.111 0.000 1.108 203 L CA 0.314 55.083 54.840 -0.119 0.000 0.830 203 L CB -0.060 41.914 42.059 -0.141 0.000 0.959 203 L HN 0.190 nan 8.230 nan 0.000 0.457 204 V N -5.229 114.634 119.914 -0.085 0.000 3.483 204 V HA 0.239 4.405 4.120 0.076 0.000 0.301 204 V C 0.162 176.217 176.094 -0.066 0.000 1.389 204 V CA -0.023 62.230 62.300 -0.078 0.000 1.101 204 V CB -0.072 31.718 31.823 -0.056 0.000 0.971 204 V HN 0.386 nan 8.190 nan 0.000 0.434 205 D N -0.105 120.265 120.400 -0.049 0.000 2.835 205 D HA -0.195 4.491 4.640 0.076 0.000 0.230 205 D C -0.146 176.147 176.300 -0.013 0.000 1.130 205 D CA 1.062 55.050 54.000 -0.019 0.000 0.738 205 D CB -1.292 39.499 40.800 -0.015 0.000 1.090 205 D HN 0.690 nan 8.370 nan 0.000 0.433 206 L N 0.784 121.990 121.223 -0.028 0.000 2.295 206 L HA 0.223 4.608 4.340 0.076 0.000 0.288 206 L C 1.387 178.298 176.870 0.067 0.000 1.079 206 L CA -0.180 54.635 54.840 -0.042 0.000 0.830 206 L CB 0.495 42.462 42.059 -0.155 0.000 1.200 206 L HN 0.103 nan 8.230 nan 0.000 0.438 207 Q N 1.498 121.328 119.800 0.049 0.000 2.245 207 Q HA -0.053 4.333 4.340 0.076 0.000 0.201 207 Q C -0.115 175.835 176.000 -0.084 0.000 0.955 207 Q CA 0.802 56.637 55.803 0.053 0.000 0.870 207 Q CB 0.228 28.967 28.738 0.002 0.000 0.945 207 Q HN 0.766 nan 8.270 nan 0.000 0.461 208 D N 0.472 120.839 120.400 -0.056 0.000 2.896 208 D HA 0.010 4.696 4.640 0.076 0.000 0.240 208 D C -0.234 176.059 176.300 -0.011 0.000 1.193 208 D CA -0.397 53.570 54.000 -0.055 0.000 0.983 208 D CB -0.688 40.108 40.800 -0.008 0.000 1.074 208 D HN 0.145 nan 8.370 nan 0.000 0.496 209 Y N -0.156 120.163 120.300 0.032 0.000 2.418 209 Y HA 0.584 5.178 4.550 0.074 0.000 0.327 209 Y C 0.254 176.128 175.900 -0.043 0.000 1.309 209 Y CA -1.113 56.906 58.100 -0.135 0.000 1.423 209 Y CB 0.450 38.779 38.460 -0.219 0.000 1.423 209 Y HN 0.139 nan 8.280 nan 0.000 0.532 210 D N -2.540 117.924 120.400 0.107 0.000 3.225 210 D HA 0.184 4.870 4.640 0.076 0.000 0.294 210 D C 0.307 176.432 176.300 -0.292 0.000 1.306 210 D CA -0.656 53.173 54.000 -0.286 0.000 1.019 210 D CB 0.014 40.448 40.800 -0.611 0.000 1.344 210 D HN 0.348 nan 8.370 nan 0.000 0.615 211 Y N 0.398 120.487 120.300 -0.351 0.000 2.256 211 Y HA -0.085 4.514 4.550 0.082 0.000 0.288 211 Y C 2.639 178.360 175.900 -0.297 0.000 1.155 211 Y CA 1.402 59.195 58.100 -0.512 0.000 1.203 211 Y CB -1.007 36.860 38.460 -0.987 0.000 0.980 211 Y HN 0.384 nan 8.280 nan 0.000 0.530 212 S N 0.100 115.803 115.700 0.005 0.000 2.465 212 S HA -0.208 4.308 4.470 0.076 0.000 0.241 212 S C 1.931 176.596 174.600 0.108 0.000 1.000 212 S CA 1.141 59.395 58.200 0.090 0.000 0.964 212 S CB -0.856 62.430 63.200 0.143 0.000 0.763 212 S HN 0.446 nan 8.310 nan 0.000 0.512 213 L N 2.463 123.712 121.223 0.043 0.000 2.083 213 L HA -0.073 4.313 4.340 0.076 0.000 0.209 213 L C 1.528 178.463 176.870 0.108 0.000 1.083 213 L CA 2.019 56.859 54.840 0.000 0.000 0.752 213 L CB -0.887 41.068 42.059 -0.174 0.000 0.899 213 L HN 0.069 nan 8.230 nan 0.000 0.433 214 D N -0.730 119.755 120.400 0.142 0.000 2.219 214 D HA -0.138 4.548 4.640 0.076 0.000 0.205 214 D C 2.142 178.541 176.300 0.165 0.000 0.970 214 D CA 1.082 55.189 54.000 0.178 0.000 0.851 214 D CB -0.065 40.910 40.800 0.292 0.000 0.943 214 D HN 0.354 nan 8.370 nan 0.000 0.488 215 M N -0.626 119.081 119.600 0.178 0.000 2.254 215 M HA -0.086 4.439 4.480 0.076 0.000 0.265 215 M C 2.040 178.398 176.300 0.098 0.000 1.066 215 M CA 0.597 55.966 55.300 0.115 0.000 1.123 215 M CB -0.981 31.682 32.600 0.105 0.000 1.388 215 M HN 0.301 nan 8.290 nan 0.000 0.425 216 W N 1.161 122.466 121.300 0.008 0.000 2.407 216 W HA -0.111 4.594 4.660 0.074 0.000 0.305 216 W C 1.931 178.494 176.519 0.074 0.000 1.196 216 W CA 1.528 58.878 57.345 0.009 0.000 1.311 216 W CB -0.445 29.008 29.460 -0.011 0.000 1.135 216 W HN 0.183 nan 8.180 nan 0.000 0.514 217 S N 1.680 117.577 115.700 0.330 0.000 2.359 217 S HA -0.264 4.251 4.470 0.076 0.000 0.224 217 S C 1.805 176.517 174.600 0.187 0.000 1.035 217 S CA 1.800 60.200 58.200 0.334 0.000 1.018 217 S CB -0.927 62.427 63.200 0.257 0.000 0.876 217 S HN 0.322 nan 8.310 nan 0.000 0.448 218 L N 1.926 123.187 121.223 0.064 0.000 2.046 218 L HA -0.006 4.380 4.340 0.076 0.000 0.208 218 L C 2.286 179.138 176.870 -0.029 0.000 1.077 218 L CA 1.960 56.807 54.840 0.012 0.000 0.747 218 L CB -1.165 40.885 42.059 -0.015 0.000 0.896 218 L HN 0.313 nan 8.230 nan 0.000 0.432 219 G N -1.154 107.545 108.800 -0.168 0.000 2.440 219 G HA2 -0.292 3.713 3.960 0.076 0.000 0.218 219 G HA3 -0.292 3.713 3.960 0.076 0.000 0.218 219 G C 1.542 176.276 174.900 -0.276 0.000 1.154 219 G CA 1.065 45.974 45.100 -0.318 0.000 0.767 219 G HN 0.557 nan 8.290 nan 0.000 0.552 220 C N 0.142 119.312 119.300 -0.216 0.000 2.440 220 C HA 0.101 4.606 4.460 0.076 0.000 0.278 220 C C 2.916 177.946 174.990 0.068 0.000 1.295 220 C CA 0.836 59.800 59.018 -0.089 0.000 1.738 220 C CB -0.816 26.955 27.740 0.051 0.000 1.987 220 C HN 0.463 nan 8.230 nan 0.000 0.492 221 M N -0.482 119.261 119.600 0.240 0.000 2.086 221 M HA -0.131 4.395 4.480 0.076 0.000 0.261 221 M C 2.113 178.478 176.300 0.108 0.000 1.067 221 M CA 1.920 57.372 55.300 0.255 0.000 1.116 221 M CB -0.529 32.166 32.600 0.158 0.000 1.348 221 M HN 0.443 nan 8.290 nan 0.000 0.407 222 F N 0.997 120.879 119.950 -0.113 0.000 2.095 222 F HA -0.215 4.369 4.527 0.094 0.000 0.298 222 F C 2.370 177.980 175.800 -0.318 0.000 1.104 222 F CA 1.717 59.606 58.000 -0.184 0.000 1.232 222 F CB -0.644 38.241 39.000 -0.191 0.000 0.987 222 F HN 0.101 nan 8.300 nan 0.000 0.475 223 A N 0.304 122.865 122.820 -0.431 0.000 1.917 223 A HA -0.135 4.231 4.320 0.076 0.000 0.219 223 A C 2.526 179.816 177.584 -0.489 0.000 1.182 223 A CA 1.902 53.480 52.037 -0.765 0.000 0.633 223 A CB -1.870 16.301 19.000 -1.380 0.000 0.819 223 A HN 0.535 nan 8.150 nan 0.000 0.448 224 G N -0.715 107.947 108.800 -0.230 0.000 2.440 224 G HA2 -0.236 3.769 3.960 0.076 0.000 0.218 224 G HA3 -0.236 3.769 3.960 0.076 0.000 0.218 224 G C 1.631 176.530 174.900 -0.001 0.000 1.154 224 G CA 1.354 46.468 45.100 0.023 0.000 0.767 224 G HN 0.517 nan 8.290 nan 0.000 0.552 225 M N 0.387 119.913 119.600 -0.124 0.000 2.160 225 M HA 0.127 4.653 4.480 0.076 0.000 0.264 225 M C 2.614 178.708 176.300 -0.343 0.000 1.073 225 M CA 1.222 56.414 55.300 -0.180 0.000 1.142 225 M CB -0.376 32.067 32.600 -0.262 0.000 1.358 225 M HN 0.416 nan 8.290 nan 0.000 0.422 226 I N -2.697 117.484 120.570 -0.649 0.000 2.439 226 I HA -0.124 4.092 4.170 0.076 0.000 0.251 226 I C 1.391 177.129 176.117 -0.632 0.000 1.139 226 I CA 1.442 62.280 61.300 -0.770 0.000 1.438 226 I CB -0.455 36.836 38.000 -1.183 0.000 1.085 226 I HN 0.045 nan 8.210 nan 0.000 0.427 227 F N 1.643 121.428 119.950 -0.275 0.000 2.765 227 F HA 0.331 4.905 4.527 0.077 0.000 0.302 227 F C 0.593 176.373 175.800 -0.034 0.000 1.111 227 F CA -0.376 57.560 58.000 -0.106 0.000 1.359 227 F CB -0.125 38.863 39.000 -0.020 0.000 1.097 227 F HN -0.016 nan 8.300 nan 0.000 0.577 228 R N 1.458 122.002 120.500 0.073 0.000 3.205 228 R HA -0.238 4.147 4.340 0.076 0.000 0.249 228 R C -0.123 176.238 176.300 0.102 0.000 0.937 228 R CA 0.408 56.556 56.100 0.081 0.000 0.641 228 R CB -1.944 28.401 30.300 0.076 0.000 1.114 228 R HN 0.467 nan 8.270 nan 0.000 0.451 229 K N 0.309 120.779 120.400 0.117 0.000 2.897 229 K HA 0.075 4.441 4.320 0.076 0.000 0.243 229 K C 0.923 177.562 176.600 0.065 0.000 1.189 229 K CA -0.447 55.879 56.287 0.066 0.000 1.032 229 K CB 0.761 33.304 32.500 0.072 0.000 1.302 229 K HN 0.039 nan 8.250 nan 0.000 0.568 230 E N 1.959 122.194 120.200 0.058 0.000 1.986 230 E HA -0.133 4.263 4.350 0.076 0.000 0.229 230 E C -1.652 174.968 176.600 0.034 0.000 0.997 230 E CA 1.452 57.917 56.400 0.108 0.000 0.894 230 E CB -0.783 28.998 29.700 0.135 0.000 0.813 230 E HN 0.457 nan 8.360 nan 0.000 0.549 231 P HA -0.054 nan 4.420 nan 0.000 0.258 231 P C -0.102 177.075 177.300 -0.205 0.000 1.214 231 P CA 0.354 63.302 63.100 -0.253 0.000 0.872 231 P CB -0.378 31.015 31.700 -0.512 0.000 0.890 232 F N 3.749 123.519 119.950 -0.299 0.000 2.128 232 F HA 0.081 4.657 4.527 0.081 0.000 0.295 232 F C 0.562 176.065 175.800 -0.495 0.000 1.100 232 F CA 1.124 58.851 58.000 -0.455 0.000 1.260 232 F CB 0.031 38.652 39.000 -0.631 0.000 1.009 232 F HN 0.050 nan 8.300 nan 0.000 0.476 233 F N 0.356 120.241 119.950 -0.108 0.000 2.308 233 F HA 0.208 4.779 4.527 0.074 0.000 0.370 233 F C -0.861 174.904 175.800 -0.059 0.000 1.100 233 F CA -1.012 56.937 58.000 -0.085 0.000 1.108 233 F CB -0.014 39.030 39.000 0.072 0.000 1.293 233 F HN -0.172 nan 8.300 nan 0.000 0.478 234 Y N 2.917 123.144 120.300 -0.123 0.000 2.804 234 Y HA 0.627 5.222 4.550 0.075 0.000 0.330 234 Y C 0.249 176.078 175.900 -0.117 0.000 1.092 234 Y CA -1.169 56.789 58.100 -0.236 0.000 1.315 234 Y CB 0.468 38.740 38.460 -0.312 0.000 1.188 234 Y HN 0.551 nan 8.280 nan 0.000 0.512 235 G N 2.956 111.679 108.800 -0.128 0.000 2.388 235 G HA2 0.188 4.194 3.960 0.076 0.000 0.330 235 G HA3 0.188 4.194 3.960 0.076 0.000 0.330 235 G C 0.108 174.868 174.900 -0.233 0.000 1.142 235 G CA -0.434 44.535 45.100 -0.219 0.000 0.908 235 G HN 0.715 nan 8.290 nan 0.000 0.473 236 H N 0.633 119.619 119.070 -0.140 0.000 2.470 236 H HA 0.051 4.653 4.556 0.077 0.000 0.289 236 H C 0.338 175.636 175.328 -0.049 0.000 1.033 236 H CA 1.378 57.357 56.048 -0.115 0.000 1.331 236 H CB 0.478 30.183 29.762 -0.096 0.000 1.414 236 H HN 0.753 nan 8.280 nan 0.000 0.545 237 D N -1.914 118.535 120.400 0.080 0.000 2.652 237 D HA 0.106 4.791 4.640 0.076 0.000 0.285 237 D C 0.654 176.990 176.300 0.060 0.000 1.173 237 D CA -0.770 53.263 54.000 0.055 0.000 0.981 237 D CB 0.347 41.180 40.800 0.055 0.000 1.440 237 D HN -0.336 nan 8.370 nan 0.000 0.485 238 N N -0.608 118.138 118.700 0.077 0.000 2.104 238 N HA -0.159 4.627 4.740 0.076 0.000 0.190 238 N C 1.258 176.830 175.510 0.104 0.000 1.024 238 N CA 1.342 54.441 53.050 0.080 0.000 0.853 238 N CB -0.624 37.918 38.487 0.093 0.000 1.008 238 N HN 0.464 nan 8.380 nan 0.000 0.424 239 H N -0.052 119.016 119.070 -0.004 0.000 2.387 239 H HA -0.052 4.550 4.556 0.077 0.000 0.299 239 H C 1.521 176.850 175.328 0.003 0.000 1.090 239 H CA 1.325 57.373 56.048 0.000 0.000 1.332 239 H CB -0.327 29.439 29.762 0.006 0.000 1.386 239 H HN 0.273 nan 8.280 nan 0.000 0.516 240 D N -0.455 120.021 120.400 0.127 0.000 2.224 240 D HA -0.127 4.559 4.640 0.076 0.000 0.205 240 D C 2.184 178.495 176.300 0.018 0.000 0.965 240 D CA 0.568 54.601 54.000 0.055 0.000 0.852 240 D CB 0.122 40.939 40.800 0.029 0.000 0.947 240 D HN 0.196 nan 8.370 nan 0.000 0.494 241 Q N -0.167 119.647 119.800 0.023 0.000 2.084 241 Q HA -0.078 4.308 4.340 0.076 0.000 0.202 241 Q C 1.952 177.944 176.000 -0.013 0.000 0.978 241 Q CA 1.065 56.881 55.803 0.022 0.000 0.844 241 Q CB -0.574 28.179 28.738 0.025 0.000 0.898 241 Q HN 0.379 nan 8.270 nan 0.000 0.426 242 L N -0.633 120.572 121.223 -0.030 0.000 2.141 242 L HA -0.057 4.329 4.340 0.076 0.000 0.209 242 L C 1.980 178.851 176.870 0.001 0.000 1.094 242 L CA 1.294 56.108 54.840 -0.043 0.000 0.763 242 L CB -0.517 41.501 42.059 -0.069 0.000 0.908 242 L HN 0.144 nan 8.230 nan 0.000 0.437 243 V N -0.597 119.328 119.914 0.018 0.000 2.343 243 V HA -0.266 3.899 4.120 0.076 0.000 0.247 243 V C 2.643 178.746 176.094 0.016 0.000 1.051 243 V CA 1.719 64.044 62.300 0.041 0.000 1.036 243 V CB -0.634 31.219 31.823 0.049 0.000 0.654 243 V HN 0.348 nan 8.190 nan 0.000 0.451 244 K N 0.164 120.575 120.400 0.018 0.000 2.057 244 K HA -0.041 4.325 4.320 0.076 0.000 0.207 244 K C 1.852 178.519 176.600 0.112 0.000 1.049 244 K CA 1.479 57.802 56.287 0.060 0.000 0.931 244 K CB -0.542 32.022 32.500 0.107 0.000 0.714 244 K HN 0.419 nan 8.250 nan 0.000 0.440 245 I N 0.095 120.644 120.570 -0.035 0.000 2.179 245 I HA -0.271 3.945 4.170 0.076 0.000 0.242 245 I C 2.107 178.264 176.117 0.067 0.000 1.088 245 I CA 1.304 62.478 61.300 -0.209 0.000 1.357 245 I CB -0.395 37.415 38.000 -0.316 0.000 1.051 245 I HN 0.103 nan 8.210 nan 0.000 0.409 246 A N 0.522 123.419 122.820 0.128 0.000 2.070 246 A HA -0.185 4.181 4.320 0.076 0.000 0.220 246 A C 2.180 179.840 177.584 0.126 0.000 1.159 246 A CA 1.384 53.554 52.037 0.223 0.000 0.656 246 A CB -0.426 18.702 19.000 0.214 0.000 0.800 246 A HN 0.362 nan 8.150 nan 0.000 0.453 247 K N -0.752 119.637 120.400 -0.018 0.000 2.418 247 K HA 0.117 4.482 4.320 0.076 0.000 0.195 247 K C 1.251 177.847 176.600 -0.006 0.000 1.035 247 K CA 0.742 56.921 56.287 -0.180 0.000 1.003 247 K CB 0.182 32.511 32.500 -0.286 0.000 0.793 247 K HN 0.381 nan 8.250 nan 0.000 0.494 248 V N 0.517 120.500 119.914 0.115 0.000 2.743 248 V HA -0.033 4.132 4.120 0.076 0.000 0.237 248 V C 1.754 177.857 176.094 0.015 0.000 1.113 248 V CA 0.630 63.017 62.300 0.144 0.000 1.141 248 V CB -0.016 32.014 31.823 0.345 0.000 0.873 248 V HN 0.170 nan 8.190 nan 0.000 0.486 249 L N 0.650 121.910 121.223 0.061 0.000 2.478 249 L HA 0.382 4.768 4.340 0.076 0.000 0.223 249 L C 1.095 178.040 176.870 0.125 0.000 1.140 249 L CA 0.879 55.718 54.840 -0.000 0.000 0.842 249 L CB -0.760 41.198 42.059 -0.168 0.000 0.953 249 L HN 0.575 nan 8.230 nan 0.000 0.452 250 G N -0.513 108.391 108.800 0.173 0.000 2.690 250 G HA2 -0.222 3.783 3.960 0.076 0.000 0.686 250 G HA3 -0.222 3.783 3.960 0.076 0.000 0.686 250 G C 0.179 175.237 174.900 0.264 0.000 1.277 250 G CA -0.202 45.012 45.100 0.191 0.000 0.799 250 G HN -0.044 nan 8.290 nan 0.000 0.613 251 T N -0.318 114.341 114.554 0.175 0.000 3.057 251 T HA 0.092 4.488 4.350 0.076 0.000 0.254 251 T C 1.941 176.657 174.700 0.027 0.000 1.094 251 T CA 1.663 63.821 62.100 0.095 0.000 1.088 251 T CB -0.182 68.724 68.868 0.064 0.000 0.934 251 T HN 0.502 nan 8.240 nan 0.000 0.497 252 D N 1.070 121.505 120.400 0.058 0.000 2.117 252 D HA -0.015 4.671 4.640 0.076 0.000 0.197 252 D C 2.242 178.565 176.300 0.039 0.000 0.987 252 D CA 1.240 55.263 54.000 0.039 0.000 0.829 252 D CB -0.663 40.168 40.800 0.051 0.000 0.961 252 D HN 0.467 nan 8.370 nan 0.000 0.460 253 G N 0.656 109.521 108.800 0.109 0.000 2.432 253 G HA2 -0.217 3.789 3.960 0.076 0.000 0.219 253 G HA3 -0.217 3.789 3.960 0.076 0.000 0.219 253 G C 1.570 176.391 174.900 -0.130 0.000 1.135 253 G CA 0.553 45.747 45.100 0.156 0.000 0.767 253 G HN 0.249 nan 8.290 nan 0.000 0.550 254 L N 0.974 121.887 121.223 -0.516 0.000 2.093 254 L HA 0.060 4.446 4.340 0.076 0.000 0.208 254 L C 2.256 179.003 176.870 -0.205 0.000 1.085 254 L CA 1.597 55.996 54.840 -0.736 0.000 0.755 254 L CB -0.571 41.076 42.059 -0.686 0.000 0.904 254 L HN 0.083 nan 8.230 nan 0.000 0.435 255 N N -0.447 118.186 118.700 -0.113 0.000 2.120 255 N HA -0.152 4.634 4.740 0.076 0.000 0.188 255 N C 1.865 177.373 175.510 -0.002 0.000 1.024 255 N CA 1.787 54.810 53.050 -0.045 0.000 0.852 255 N CB -0.304 38.164 38.487 -0.030 0.000 1.003 255 N HN 0.289 nan 8.380 nan 0.000 0.424 256 V N 1.124 121.053 119.914 0.025 0.000 2.255 256 V HA -0.261 3.905 4.120 0.076 0.000 0.247 256 V C 2.143 178.310 176.094 0.122 0.000 1.051 256 V CA 1.581 63.918 62.300 0.061 0.000 1.018 256 V CB -0.840 31.032 31.823 0.082 0.000 0.641 256 V HN 0.248 nan 8.190 nan 0.000 0.445 257 Y N 0.703 121.009 120.300 0.009 0.000 2.081 257 Y HA -0.260 4.336 4.550 0.077 0.000 0.280 257 Y C 2.266 178.243 175.900 0.129 0.000 1.163 257 Y CA 1.694 59.857 58.100 0.105 0.000 1.135 257 Y CB -0.607 37.875 38.460 0.037 0.000 0.970 257 Y HN 0.133 nan 8.280 nan 0.000 0.498 258 L N 0.080 121.308 121.223 0.008 0.000 2.042 258 L HA -0.303 4.083 4.340 0.076 0.000 0.210 258 L C 2.286 179.118 176.870 -0.063 0.000 1.076 258 L CA 1.651 56.432 54.840 -0.097 0.000 0.749 258 L CB -0.710 41.310 42.059 -0.064 0.000 0.893 258 L HN 0.302 nan 8.230 nan 0.000 0.432 259 N N 0.107 118.787 118.700 -0.034 0.000 2.142 259 N HA -0.187 4.598 4.740 0.076 0.000 0.186 259 N C 1.777 177.242 175.510 -0.075 0.000 1.023 259 N CA 1.102 54.126 53.050 -0.043 0.000 0.852 259 N CB -0.127 38.342 38.487 -0.030 0.000 0.998 259 N HN 0.344 nan 8.380 nan 0.000 0.424 260 K N 0.415 120.758 120.400 -0.096 0.000 2.009 260 K HA -0.141 4.225 4.320 0.076 0.000 0.210 260 K C 0.885 177.253 176.600 -0.386 0.000 1.049 260 K CA 1.373 57.511 56.287 -0.249 0.000 0.929 260 K CB -0.159 32.160 32.500 -0.302 0.000 0.714 260 K HN 0.159 nan 8.250 nan 0.000 0.440 261 Y N 0.935 121.163 120.300 -0.119 0.000 2.462 261 Y HA 0.241 4.836 4.550 0.074 0.000 0.293 261 Y C -0.272 175.564 175.900 -0.108 0.000 1.195 261 Y CA -0.065 57.965 58.100 -0.116 0.000 1.276 261 Y CB 0.098 38.450 38.460 -0.181 0.000 1.082 261 Y HN 0.036 nan 8.280 nan 0.000 0.514 262 R N 0.553 121.040 120.500 -0.022 0.000 3.251 262 R HA -0.206 4.180 4.340 0.076 0.000 0.249 262 R C -0.856 175.431 176.300 -0.022 0.000 0.949 262 R CA 0.430 56.514 56.100 -0.026 0.000 0.645 262 R CB -2.468 27.819 30.300 -0.021 0.000 1.065 262 R HN 0.378 nan 8.270 nan 0.000 0.452 263 I N 0.831 121.375 120.570 -0.044 0.000 2.396 263 I HA 0.028 4.244 4.170 0.076 0.000 0.292 263 I C 1.520 177.605 176.117 -0.053 0.000 0.999 263 I CA -0.565 60.697 61.300 -0.062 0.000 1.310 263 I CB 1.406 39.333 38.000 -0.122 0.000 1.404 263 I HN 0.115 nan 8.210 nan 0.000 0.496 264 E N 4.683 124.858 120.200 -0.042 0.000 1.998 264 E HA -0.014 4.382 4.350 0.076 0.000 0.196 264 E C -0.065 176.513 176.600 -0.037 0.000 1.003 264 E CA 0.516 56.896 56.400 -0.033 0.000 0.829 264 E CB -0.136 29.550 29.700 -0.024 0.000 0.777 264 E HN 0.423 nan 8.360 nan 0.000 0.460 265 L N 1.704 122.902 121.223 -0.042 0.000 2.443 265 L HA -0.136 4.250 4.340 0.076 0.000 0.645 265 L C -1.231 175.622 176.870 -0.029 0.000 1.007 265 L CA 0.272 55.084 54.840 -0.047 0.000 1.350 265 L CB -1.294 40.734 42.059 -0.053 0.000 2.011 265 L HN 0.402 nan 8.230 nan 0.000 0.954 266 D N 5.013 125.403 120.400 -0.018 0.000 2.419 266 D HA 0.235 4.921 4.640 0.076 0.000 0.236 266 D C -1.541 174.768 176.300 0.014 0.000 1.165 266 D CA -0.469 53.536 54.000 0.008 0.000 0.882 266 D CB 0.455 41.278 40.800 0.038 0.000 1.201 266 D HN 0.347 nan 8.370 nan 0.000 0.443 267 P HA -0.274 nan 4.420 nan 0.000 0.216 267 P C 1.373 178.693 177.300 0.034 0.000 1.154 267 P CA 1.699 64.811 63.100 0.019 0.000 0.865 267 P CB 0.021 31.730 31.700 0.016 0.000 0.789 268 Q N -0.774 119.061 119.800 0.059 0.000 1.993 268 Q HA -0.188 4.198 4.340 0.076 0.000 0.202 268 Q C 2.039 178.110 176.000 0.118 0.000 0.984 268 Q CA 1.364 57.219 55.803 0.087 0.000 0.837 268 Q CB -0.814 27.987 28.738 0.106 0.000 0.902 268 Q HN 0.067 nan 8.270 nan 0.000 0.423 269 L N 1.363 122.670 121.223 0.139 0.000 2.083 269 L HA -0.176 4.210 4.340 0.076 0.000 0.209 269 L C 2.201 179.077 176.870 0.010 0.000 1.083 269 L CA 2.322 57.194 54.840 0.054 0.000 0.752 269 L CB -0.658 41.270 42.059 -0.219 0.000 0.899 269 L HN 0.418 nan 8.230 nan 0.000 0.433 270 E N -0.649 119.553 120.200 0.003 0.000 2.051 270 E HA -0.223 4.173 4.350 0.076 0.000 0.192 270 E C 2.097 178.701 176.600 0.006 0.000 0.991 270 E CA 1.257 57.653 56.400 -0.006 0.000 0.799 270 E CB -0.211 29.482 29.700 -0.011 0.000 0.748 270 E HN 0.558 nan 8.360 nan 0.000 0.449 271 A N 0.892 123.723 122.820 0.017 0.000 1.902 271 A HA -0.146 4.220 4.320 0.076 0.000 0.217 271 A C 2.158 179.760 177.584 0.030 0.000 1.181 271 A CA 1.208 53.255 52.037 0.017 0.000 0.623 271 A CB -0.724 18.288 19.000 0.020 0.000 0.818 271 A HN 0.384 nan 8.150 nan 0.000 0.443 272 L N -0.202 121.052 121.223 0.052 0.000 2.079 272 L HA -0.150 4.236 4.340 0.076 0.000 0.210 272 L C 2.440 179.357 176.870 0.078 0.000 1.081 272 L CA 1.713 56.596 54.840 0.072 0.000 0.752 272 L CB -0.334 41.789 42.059 0.107 0.000 0.896 272 L HN 0.200 nan 8.230 nan 0.000 0.433 273 V N -0.859 119.093 119.914 0.063 0.000 2.346 273 V HA 0.145 4.311 4.120 0.076 0.000 0.244 273 V C 1.751 177.893 176.094 0.079 0.000 1.037 273 V CA 0.978 63.332 62.300 0.089 0.000 1.029 273 V CB -1.287 30.566 31.823 0.050 0.000 0.663 273 V HN 0.704 nan 8.190 nan 0.000 0.454 274 G N 0.560 109.357 108.800 -0.005 0.000 2.552 274 G HA2 -0.283 3.723 3.960 0.076 0.000 0.265 274 G HA3 -0.283 3.723 3.960 0.076 0.000 0.265 274 G C -0.123 174.670 174.900 -0.179 0.000 1.234 274 G CA 0.235 45.274 45.100 -0.101 0.000 0.944 274 G HN 0.511 nan 8.290 nan 0.000 0.568 275 R N 0.275 120.558 120.500 -0.362 0.000 2.513 275 R HA 0.611 4.997 4.340 0.076 0.000 0.301 275 R C -1.026 174.950 176.300 -0.540 0.000 0.968 275 R CA -0.805 55.111 56.100 -0.307 0.000 0.872 275 R CB 1.821 32.024 30.300 -0.162 0.000 1.177 275 R HN 0.660 nan 8.270 nan 0.000 0.444 276 H N 0.177 119.259 119.070 0.021 0.000 2.806 276 H HA 0.228 4.830 4.556 0.076 0.000 0.367 276 H C -0.296 175.046 175.328 0.024 0.000 1.136 276 H CA -0.666 55.395 56.048 0.023 0.000 1.178 276 H CB 2.288 32.071 29.762 0.035 0.000 1.718 276 H HN 0.708 nan 8.280 nan 0.000 0.540 277 S N 1.905 117.685 115.700 0.134 0.000 2.632 277 S HA 0.330 4.846 4.470 0.076 0.000 0.267 277 S C 0.447 175.085 174.600 0.062 0.000 1.276 277 S CA -0.949 57.294 58.200 0.072 0.000 0.998 277 S CB 1.845 65.066 63.200 0.036 0.000 0.953 277 S HN 0.641 nan 8.310 nan 0.000 0.547 278 R N 0.724 121.241 120.500 0.028 0.000 2.438 278 R HA 0.222 4.608 4.340 0.076 0.000 0.287 278 R C -0.747 175.508 176.300 -0.076 0.000 1.077 278 R CA -0.423 55.666 56.100 -0.018 0.000 1.034 278 R CB 0.345 30.630 30.300 -0.026 0.000 0.993 278 R HN 0.509 nan 8.270 nan 0.000 0.459 279 K N 6.155 126.477 120.400 -0.130 0.000 2.263 279 K HA 0.307 4.673 4.320 0.076 0.000 0.272 279 K C -2.280 174.167 176.600 -0.255 0.000 1.033 279 K CA -2.233 53.948 56.287 -0.176 0.000 0.884 279 K CB 1.527 33.909 32.500 -0.197 0.000 1.107 279 K HN 0.575 nan 8.250 nan 0.000 0.460 280 P HA -0.018 nan 4.420 nan 0.000 0.266 280 P C 0.369 177.631 177.300 -0.064 0.000 1.195 280 P CA -0.109 62.897 63.100 -0.157 0.000 0.768 280 P CB 0.519 32.193 31.700 -0.045 0.000 0.838 281 W N 1.642 123.058 121.300 0.193 0.000 2.331 281 W HA -0.146 4.562 4.660 0.081 0.000 0.291 281 W C 2.304 179.014 176.519 0.318 0.000 1.214 281 W CA 0.073 57.608 57.345 0.316 0.000 1.228 281 W CB -0.799 28.833 29.460 0.286 0.000 1.135 281 W HN 0.306 nan 8.180 nan 0.000 0.537 282 L N 0.420 121.872 121.223 0.383 0.000 2.275 282 L HA -0.166 4.220 4.340 0.076 0.000 0.215 282 L C 2.060 179.024 176.870 0.156 0.000 1.119 282 L CA 1.136 56.141 54.840 0.275 0.000 0.790 282 L CB -0.521 41.643 42.059 0.175 0.000 0.919 282 L HN -0.002 nan 8.230 nan 0.000 0.443 283 K N -0.674 119.733 120.400 0.011 0.000 2.504 283 K HA -0.073 4.292 4.320 0.076 0.000 0.195 283 K C 1.227 177.652 176.600 -0.291 0.000 1.036 283 K CA 0.804 56.986 56.287 -0.176 0.000 0.984 283 K CB 0.055 32.364 32.500 -0.317 0.000 0.788 283 K HN 0.200 nan 8.250 nan 0.000 0.488 284 F N 0.586 120.510 119.950 -0.043 0.000 2.765 284 F HA 0.170 4.743 4.527 0.077 0.000 0.302 284 F C 1.059 176.896 175.800 0.062 0.000 1.111 284 F CA -0.181 57.711 58.000 -0.181 0.000 1.359 284 F CB 0.109 38.640 39.000 -0.783 0.000 1.097 284 F HN -0.036 nan 8.300 nan 0.000 0.577 285 M N 2.244 122.039 119.600 0.325 0.000 2.217 285 M HA 0.222 4.748 4.480 0.076 0.000 0.354 285 M C -0.779 175.626 176.300 0.174 0.000 1.225 285 M CA -0.006 55.478 55.300 0.305 0.000 1.137 285 M CB 0.378 33.123 32.600 0.241 0.000 1.576 285 M HN 0.266 nan 8.290 nan 0.000 0.461 286 N N 3.531 122.330 118.700 0.164 0.000 2.610 286 N HA 0.516 5.301 4.740 0.076 0.000 0.264 286 N C -0.172 175.402 175.510 0.107 0.000 1.348 286 N CA -0.317 52.799 53.050 0.110 0.000 0.819 286 N CB 0.895 39.440 38.487 0.097 0.000 1.521 286 N HN 0.570 nan 8.380 nan 0.000 0.497 287 A N -0.321 122.549 122.820 0.083 0.000 2.042 287 A HA -0.242 4.123 4.320 0.076 0.000 0.222 287 A C 1.477 179.126 177.584 0.109 0.000 1.167 287 A CA 2.276 54.361 52.037 0.081 0.000 0.649 287 A CB -1.053 17.979 19.000 0.053 0.000 0.809 287 A HN 0.832 nan 8.150 nan 0.000 0.457 288 D N -0.570 119.897 120.400 0.112 0.000 2.277 288 D HA -0.083 4.602 4.640 0.076 0.000 0.208 288 D C 1.049 177.470 176.300 0.201 0.000 0.962 288 D CA 1.270 55.351 54.000 0.134 0.000 0.865 288 D CB -0.075 40.784 40.800 0.098 0.000 0.939 288 D HN 0.661 nan 8.370 nan 0.000 0.510 289 N N -0.749 118.045 118.700 0.156 0.000 2.160 289 N HA -0.051 4.734 4.740 0.076 0.000 0.226 289 N C 1.097 176.589 175.510 -0.031 0.000 1.256 289 N CA 0.011 53.080 53.050 0.032 0.000 0.890 289 N CB -0.657 37.859 38.487 0.048 0.000 1.116 289 N HN 0.218 nan 8.380 nan 0.000 0.517 290 Q N 0.841 120.698 119.800 0.095 0.000 2.291 290 Q HA -0.217 4.169 4.340 0.076 0.000 0.205 290 Q C 0.999 177.026 176.000 0.044 0.000 0.970 290 Q CA 1.549 57.391 55.803 0.064 0.000 0.876 290 Q CB -0.863 27.930 28.738 0.093 0.000 0.935 290 Q HN 0.794 nan 8.270 nan 0.000 0.455 291 H N -0.911 118.159 119.070 -0.001 0.000 2.559 291 H HA 0.133 4.735 4.556 0.078 0.000 0.273 291 H C 1.250 176.564 175.328 -0.023 0.000 1.000 291 H CA 0.815 56.860 56.048 -0.006 0.000 1.195 291 H CB 0.095 29.857 29.762 -0.001 0.000 1.368 291 H HN 0.258 nan 8.280 nan 0.000 0.592 292 L N 0.245 121.204 121.223 -0.441 0.000 2.781 292 L HA 0.252 4.638 4.340 0.076 0.000 0.245 292 L C -0.199 176.492 176.870 -0.299 0.000 1.118 292 L CA -0.259 54.350 54.840 -0.387 0.000 0.918 292 L CB 1.220 42.951 42.059 -0.548 0.000 1.246 292 L HN 0.075 nan 8.230 nan 0.000 0.526 293 V N 1.432 121.198 119.914 -0.247 0.000 2.304 293 V HA 0.229 4.395 4.120 0.076 0.000 0.262 293 V C 0.448 176.484 176.094 -0.095 0.000 1.061 293 V CA -0.316 61.846 62.300 -0.230 0.000 0.872 293 V CB 0.451 32.173 31.823 -0.169 0.000 1.077 293 V HN 0.323 nan 8.190 nan 0.000 0.480 294 S N 4.666 120.321 115.700 -0.075 0.000 2.681 294 S HA 0.622 5.138 4.470 0.076 0.000 0.299 294 S C -1.971 172.630 174.600 0.000 0.000 1.113 294 S CA -1.674 56.523 58.200 -0.004 0.000 1.013 294 S CB 2.163 65.387 63.200 0.040 0.000 1.076 294 S HN 0.329 nan 8.310 nan 0.000 0.534 295 P HA -0.093 nan 4.420 nan 0.000 0.216 295 P C 1.308 178.634 177.300 0.044 0.000 1.150 295 P CA 1.119 64.245 63.100 0.044 0.000 0.837 295 P CB 0.094 31.826 31.700 0.052 0.000 0.786 296 E N -0.544 119.699 120.200 0.071 0.000 2.106 296 E HA -0.121 4.275 4.350 0.076 0.000 0.192 296 E C 2.077 178.643 176.600 -0.057 0.000 0.984 296 E CA 1.350 57.822 56.400 0.120 0.000 0.806 296 E CB -0.797 29.032 29.700 0.215 0.000 0.750 296 E HN 0.161 nan 8.360 nan 0.000 0.458 297 A N 1.586 124.317 122.820 -0.150 0.000 1.902 297 A HA -0.163 4.203 4.320 0.076 0.000 0.217 297 A C 2.176 179.602 177.584 -0.264 0.000 1.181 297 A CA 1.064 52.838 52.037 -0.439 0.000 0.623 297 A CB -0.410 18.421 19.000 -0.282 0.000 0.818 297 A HN 0.118 nan 8.150 nan 0.000 0.443 298 I N 0.265 120.722 120.570 -0.187 0.000 2.226 298 I HA -0.197 4.019 4.170 0.076 0.000 0.245 298 I C 2.118 178.132 176.117 -0.171 0.000 1.100 298 I CA 2.038 63.227 61.300 -0.185 0.000 1.374 298 I CB -1.473 36.522 38.000 -0.008 0.000 1.057 298 I HN 0.404 nan 8.210 nan 0.000 0.413 299 D N 0.515 120.878 120.400 -0.062 0.000 2.117 299 D HA -0.260 4.426 4.640 0.076 0.000 0.197 299 D C 2.168 178.406 176.300 -0.104 0.000 0.987 299 D CA 1.078 55.088 54.000 0.017 0.000 0.829 299 D CB -0.117 40.787 40.800 0.173 0.000 0.961 299 D HN 0.190 nan 8.370 nan 0.000 0.460 300 F N 0.611 120.231 119.950 -0.549 0.000 2.075 300 F HA -0.099 4.462 4.527 0.055 0.000 0.297 300 F C 1.954 177.379 175.800 -0.624 0.000 1.113 300 F CA 1.036 58.508 58.000 -0.879 0.000 1.218 300 F CB -0.809 37.393 39.000 -1.329 0.000 0.984 300 F HN 0.080 nan 8.300 nan 0.000 0.472 301 L N 0.869 121.670 121.223 -0.704 0.000 2.042 301 L HA -0.215 4.171 4.340 0.076 0.000 0.210 301 L C 1.949 178.420 176.870 -0.665 0.000 1.076 301 L CA 2.443 56.838 54.840 -0.742 0.000 0.749 301 L CB -1.318 40.374 42.059 -0.613 0.000 0.893 301 L HN 0.263 nan 8.230 nan 0.000 0.432 302 D N -0.537 119.567 120.400 -0.493 0.000 2.149 302 D HA -0.216 4.470 4.640 0.076 0.000 0.198 302 D C 1.934 178.181 176.300 -0.088 0.000 0.990 302 D CA 1.415 55.337 54.000 -0.130 0.000 0.839 302 D CB 0.016 40.867 40.800 0.086 0.000 0.948 302 D HN 0.370 nan 8.370 nan 0.000 0.460 303 K N -0.714 119.571 120.400 -0.192 0.000 2.487 303 K HA 0.105 4.471 4.320 0.076 0.000 0.192 303 K C 1.615 178.086 176.600 -0.216 0.000 1.027 303 K CA 0.120 56.325 56.287 -0.137 0.000 1.054 303 K CB 0.428 32.881 32.500 -0.078 0.000 0.824 303 K HN 0.252 nan 8.250 nan 0.000 0.510 304 L N -0.001 120.997 121.223 -0.376 0.000 2.269 304 L HA 0.096 4.482 4.340 0.076 0.000 0.200 304 L C 0.683 177.423 176.870 -0.217 0.000 1.069 304 L CA 0.229 54.851 54.840 -0.364 0.000 0.804 304 L CB 0.155 41.840 42.059 -0.622 0.000 0.987 304 L HN 0.070 nan 8.230 nan 0.000 0.468 305 L N 2.492 123.555 121.223 -0.266 0.000 2.399 305 L HA 0.195 4.580 4.340 0.076 0.000 0.257 305 L C -0.342 176.581 176.870 0.088 0.000 1.236 305 L CA -0.025 54.674 54.840 -0.236 0.000 1.144 305 L CB -0.410 41.456 42.059 -0.322 0.000 1.379 305 L HN 0.141 nan 8.230 nan 0.000 0.414 306 R N 0.932 121.554 120.500 0.202 0.000 2.534 306 R HA 0.217 4.603 4.340 0.076 0.000 0.301 306 R C 0.219 176.607 176.300 0.145 0.000 0.961 306 R CA -0.784 55.404 56.100 0.146 0.000 0.871 306 R CB 1.504 31.868 30.300 0.107 0.000 1.170 306 R HN 0.213 nan 8.270 nan 0.000 0.446 307 Y N 0.403 120.705 120.300 0.003 0.000 2.081 307 Y HA -0.232 4.364 4.550 0.077 0.000 0.280 307 Y C 1.185 176.619 175.900 -0.777 0.000 1.163 307 Y CA 1.587 59.430 58.100 -0.427 0.000 1.135 307 Y CB -0.064 38.142 38.460 -0.423 0.000 0.970 307 Y HN 0.470 nan 8.280 nan 0.000 0.498 308 D N 0.308 120.569 120.400 -0.232 0.000 2.346 308 D HA -0.066 4.620 4.640 0.076 0.000 0.260 308 D C 1.329 177.639 176.300 0.017 0.000 1.252 308 D CA 0.101 54.069 54.000 -0.052 0.000 0.895 308 D CB 0.118 41.031 40.800 0.190 0.000 1.097 308 D HN 0.445 nan 8.370 nan 0.000 0.489 309 H N 2.986 122.071 119.070 0.026 0.000 2.422 309 H HA -0.152 4.449 4.556 0.075 0.000 0.298 309 H C 0.882 176.266 175.328 0.093 0.000 1.098 309 H CA 1.018 57.094 56.048 0.047 0.000 1.315 309 H CB -0.100 29.676 29.762 0.023 0.000 1.382 309 H HN 0.547 nan 8.280 nan 0.000 0.523 310 Q N 0.537 120.210 119.800 -0.212 0.000 2.369 310 Q HA -0.041 4.344 4.340 0.076 0.000 0.206 310 Q C 1.711 177.721 176.000 0.018 0.000 0.963 310 Q CA 0.744 56.510 55.803 -0.062 0.000 0.894 310 Q CB 0.225 28.930 28.738 -0.055 0.000 0.965 310 Q HN 0.703 nan 8.270 nan 0.000 0.475 311 E N 0.499 120.721 120.200 0.037 0.000 2.250 311 E HA 0.003 4.399 4.350 0.076 0.000 0.192 311 E C 0.146 176.777 176.600 0.052 0.000 0.986 311 E CA -0.073 56.359 56.400 0.053 0.000 0.849 311 E CB 0.295 30.037 29.700 0.070 0.000 0.797 311 E HN 0.238 nan 8.360 nan 0.000 0.482 312 R N 1.160 121.698 120.500 0.062 0.000 2.756 312 R HA 0.098 4.484 4.340 0.076 0.000 0.264 312 R C 0.257 176.579 176.300 0.037 0.000 1.026 312 R CA -0.071 56.059 56.100 0.049 0.000 1.121 312 R CB 0.395 30.745 30.300 0.083 0.000 0.999 312 R HN 0.026 nan 8.270 nan 0.000 0.449 313 L N 1.497 122.727 121.223 0.012 0.000 2.461 313 L HA 0.075 4.461 4.340 0.076 0.000 0.272 313 L C 1.112 178.014 176.870 0.053 0.000 1.197 313 L CA -0.087 54.774 54.840 0.035 0.000 0.836 313 L CB 0.510 42.590 42.059 0.035 0.000 1.105 313 L HN 0.775 nan 8.230 nan 0.000 0.477 314 T N -0.878 113.713 114.554 0.062 0.000 2.849 314 T HA 0.357 4.753 4.350 0.076 0.000 0.284 314 T C 1.127 175.887 174.700 0.100 0.000 1.004 314 T CA -0.243 61.901 62.100 0.074 0.000 1.021 314 T CB 1.512 70.392 68.868 0.020 0.000 1.013 314 T HN 0.639 nan 8.240 nan 0.000 0.527 315 A N 0.624 123.527 122.820 0.139 0.000 1.940 315 A HA -0.002 4.363 4.320 0.076 0.000 0.219 315 A C 2.136 179.748 177.584 0.046 0.000 1.176 315 A CA 1.484 53.572 52.037 0.085 0.000 0.631 315 A CB -1.004 18.026 19.000 0.050 0.000 0.814 315 A HN 0.796 nan 8.150 nan 0.000 0.446 316 L N -0.057 121.203 121.223 0.062 0.000 2.056 316 L HA -0.112 4.273 4.340 0.076 0.000 0.207 316 L C 2.244 179.153 176.870 0.064 0.000 1.078 316 L CA 2.277 57.144 54.840 0.044 0.000 0.749 316 L CB -0.550 41.538 42.059 0.048 0.000 0.901 316 L HN 0.509 nan 8.230 nan 0.000 0.433 317 E N -0.549 119.699 120.200 0.080 0.000 2.110 317 E HA -0.221 4.175 4.350 0.076 0.000 0.193 317 E C 2.173 178.893 176.600 0.200 0.000 0.988 317 E CA 1.053 57.523 56.400 0.116 0.000 0.804 317 E CB -0.312 29.450 29.700 0.103 0.000 0.745 317 E HN 0.639 nan 8.360 nan 0.000 0.458 318 A N 1.329 124.284 122.820 0.224 0.000 1.902 318 A HA -0.209 4.157 4.320 0.076 0.000 0.217 318 A C 2.182 179.966 177.584 0.335 0.000 1.181 318 A CA 1.467 53.748 52.037 0.406 0.000 0.623 318 A CB -0.514 18.731 19.000 0.408 0.000 0.818 318 A HN 0.151 nan 8.150 nan 0.000 0.443 319 M N -0.007 119.649 119.600 0.093 0.000 2.202 319 M HA -0.130 4.396 4.480 0.076 0.000 0.262 319 M C 2.050 178.515 176.300 0.275 0.000 1.063 319 M CA 1.885 57.193 55.300 0.014 0.000 1.097 319 M CB -0.711 31.818 32.600 -0.119 0.000 1.382 319 M HN 0.684 nan 8.290 nan 0.000 0.413 320 T N -3.626 111.074 114.554 0.243 0.000 3.107 320 T HA -0.003 4.392 4.350 0.076 0.000 0.249 320 T C 0.685 175.521 174.700 0.228 0.000 1.096 320 T CA -0.194 62.032 62.100 0.210 0.000 1.012 320 T CB -0.449 68.496 68.868 0.127 0.000 0.977 320 T HN 0.322 nan 8.240 nan 0.000 0.527 321 H N 2.745 121.962 119.070 0.244 0.000 2.972 321 H HA 0.099 4.692 4.556 0.061 0.000 0.343 321 H C -1.784 173.585 175.328 0.069 0.000 1.054 321 H CA -1.267 54.875 56.048 0.158 0.000 1.412 321 H CB 1.423 31.286 29.762 0.168 0.000 1.385 321 H HN -0.006 nan 8.280 nan 0.000 0.600 322 P HA -0.192 nan 4.420 nan 0.000 0.218 322 P C 1.113 178.415 177.300 0.004 0.000 1.146 322 P CA 1.155 64.206 63.100 -0.082 0.000 0.813 322 P CB -0.248 31.352 31.700 -0.167 0.000 0.778 323 Y N -0.454 119.824 120.300 -0.037 0.000 2.315 323 Y HA -0.156 4.432 4.550 0.064 0.000 0.288 323 Y C 1.231 176.788 175.900 -0.571 0.000 1.154 323 Y CA 1.451 59.316 58.100 -0.390 0.000 1.229 323 Y CB -0.757 37.240 38.460 -0.771 0.000 0.980 323 Y HN -0.122 nan 8.280 nan 0.000 0.540 324 F N 0.122 119.943 119.950 -0.215 0.000 2.660 324 F HA 0.145 4.702 4.527 0.050 0.000 0.302 324 F C 2.183 177.792 175.800 -0.318 0.000 1.103 324 F CA -0.049 57.717 58.000 -0.390 0.000 1.340 324 F CB -0.667 38.131 39.000 -0.337 0.000 1.048 324 F HN 0.092 nan 8.300 nan 0.000 0.551 325 Q N 1.240 120.983 119.800 -0.096 0.000 2.118 325 Q HA -0.330 4.056 4.340 0.076 0.000 0.211 325 Q C 2.095 178.048 176.000 -0.078 0.000 0.998 325 Q CA 2.389 58.149 55.803 -0.072 0.000 0.872 325 Q CB -0.191 28.509 28.738 -0.063 0.000 0.925 325 Q HN 0.585 nan 8.270 nan 0.000 0.414 326 Q N -0.642 119.116 119.800 -0.069 0.000 2.187 326 Q HA -0.075 4.311 4.340 0.076 0.000 0.199 326 Q C 2.077 178.087 176.000 0.016 0.000 0.957 326 Q CA 1.077 56.875 55.803 -0.009 0.000 0.857 326 Q CB 0.285 29.056 28.738 0.056 0.000 0.929 326 Q HN 0.325 nan 8.270 nan 0.000 0.453 327 V N 0.877 120.755 119.914 -0.060 0.000 2.515 327 V HA -0.229 3.936 4.120 0.076 0.000 0.250 327 V C 2.282 178.217 176.094 -0.266 0.000 1.058 327 V CA 1.771 63.982 62.300 -0.148 0.000 1.064 327 V CB -0.526 31.037 31.823 -0.434 0.000 0.675 327 V HN 0.319 nan 8.190 nan 0.000 0.461 328 R N 0.164 120.474 120.500 -0.316 0.000 2.062 328 R HA -0.047 4.339 4.340 0.076 0.000 0.229 328 R C 2.511 178.762 176.300 -0.081 0.000 1.128 328 R CA 1.415 57.386 56.100 -0.214 0.000 0.960 328 R CB -0.622 29.596 30.300 -0.137 0.000 0.855 328 R HN 0.508 nan 8.270 nan 0.000 0.432 329 A N 1.261 124.043 122.820 -0.063 0.000 1.940 329 A HA -0.139 4.227 4.320 0.076 0.000 0.219 329 A C 2.325 179.892 177.584 -0.029 0.000 1.176 329 A CA 1.805 53.820 52.037 -0.037 0.000 0.631 329 A CB -0.557 18.420 19.000 -0.038 0.000 0.814 329 A HN 0.420 nan 8.150 nan 0.000 0.446 330 A N -0.547 122.259 122.820 -0.025 0.000 1.969 330 A HA -0.116 4.250 4.320 0.076 0.000 0.218 330 A C 1.993 179.578 177.584 0.002 0.000 1.169 330 A CA 1.697 53.726 52.037 -0.014 0.000 0.635 330 A CB -0.410 18.596 19.000 0.011 0.000 0.810 330 A HN 0.689 nan 8.150 nan 0.000 0.445 331 E N 0.147 120.352 120.200 0.008 0.000 2.107 331 E HA -0.153 4.243 4.350 0.076 0.000 0.191 331 E C 1.746 178.360 176.600 0.023 0.000 0.982 331 E CA 1.159 57.579 56.400 0.034 0.000 0.809 331 E CB -0.216 29.519 29.700 0.058 0.000 0.756 331 E HN 0.788 nan 8.360 nan 0.000 0.459 332 N N -0.543 118.163 118.700 0.009 0.000 2.058 332 N HA -0.079 4.707 4.740 0.076 0.000 0.191 332 N C 0.500 176.011 175.510 0.002 0.000 1.037 332 N CA 0.846 53.900 53.050 0.007 0.000 0.848 332 N CB 0.181 38.669 38.487 0.001 0.000 1.021 332 N HN -0.046 nan 8.380 nan 0.000 0.422 333 S N 0.000 115.696 115.700 -0.006 0.000 2.498 333 S HA 0.000 4.516 4.470 0.076 0.000 0.327 333 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 333 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 333 S HN 0.000 nan 8.310 nan 0.000 0.517