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 1fpt_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQSGAE LVRPGTSVKV ScKASGYAFT NYLIQWIKQR PGQGLEWIGV DATA SEQUENCE IPGSGGTDYN ANFKGKATLT ADKSSSIVYM QLTSDDSAVY FcARDFYDYF DATA SEQUENCE DYWGQGTTLT VSSAKTTAPS VYPLAPVCGD XXTTGSSVTL GCLVKGYFPE DATA SEQUENCE PVTLXTWXXX XNSGSLSSGX VHTFPAVLQS DLYTLSSSVT VTSSTWPSXX DATA SEQUENCE XXQSITXCNV AHPASSTKVD KKIXXEPR 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.948 176.000 -0.087 0.000 1.003 1 Q CA 0.000 55.771 55.803 -0.054 0.000 1.022 1 Q CB 0.000 28.711 28.738 -0.045 0.000 1.108 2 V N 2.708 122.520 119.914 -0.169 0.000 2.405 2 V HA 0.165 4.285 4.120 -0.000 0.000 0.264 2 V C -0.235 175.789 176.094 -0.115 0.000 1.048 2 V CA 0.624 62.804 62.300 -0.201 0.000 0.966 2 V CB 0.968 32.438 31.823 -0.589 0.000 1.015 2 V HN 0.160 nan 8.190 nan 0.000 0.477 3 Q N 4.384 124.167 119.800 -0.028 0.000 2.325 3 Q HA 0.561 4.901 4.340 -0.000 0.000 0.270 3 Q C -1.365 174.651 176.000 0.026 0.000 1.020 3 Q CA -0.696 55.105 55.803 -0.003 0.000 0.785 3 Q CB 2.324 31.049 28.738 -0.022 0.000 1.259 3 Q HN 0.576 nan 8.270 nan 0.000 0.452 4 L N 2.595 123.849 121.223 0.053 0.000 2.282 4 L HA 0.376 4.716 4.340 -0.000 0.000 0.288 4 L C -0.521 176.354 176.870 0.009 0.000 1.033 4 L CA 0.074 54.937 54.840 0.039 0.000 0.807 4 L CB 1.630 43.716 42.059 0.045 0.000 1.209 4 L HN 0.514 nan 8.230 nan 0.000 0.423 5 Q N 3.075 122.864 119.800 -0.019 0.000 2.320 5 Q HA 0.413 4.753 4.340 -0.000 0.000 0.268 5 Q C -1.212 174.783 176.000 -0.009 0.000 1.023 5 Q CA -0.570 55.225 55.803 -0.013 0.000 0.744 5 Q CB 1.366 30.086 28.738 -0.030 0.000 1.246 5 Q HN 0.580 nan 8.270 nan 0.000 0.462 6 Q N 0.570 120.382 119.800 0.021 0.000 2.205 6 Q HA 0.199 4.539 4.340 -0.000 0.000 0.249 6 Q C 0.988 177.024 176.000 0.060 0.000 0.948 6 Q CA -0.018 55.814 55.803 0.049 0.000 0.895 6 Q CB 1.635 30.423 28.738 0.083 0.000 1.249 6 Q HN 0.835 nan 8.270 nan 0.000 0.458 7 S N 0.745 116.496 115.700 0.086 0.000 2.400 7 S HA -0.188 4.282 4.470 -0.000 0.000 0.234 7 S C 0.915 175.550 174.600 0.058 0.000 1.049 7 S CA 1.877 60.123 58.200 0.076 0.000 1.039 7 S CB -0.274 62.988 63.200 0.103 0.000 0.856 7 S HN 0.934 nan 8.310 nan 0.000 0.465 8 G N 0.182 109.020 108.800 0.063 0.000 2.013 8 G HA2 0.422 4.382 3.960 -0.000 0.000 0.076 8 G HA3 0.422 4.382 3.960 -0.000 0.000 0.076 8 G C -0.562 174.362 174.900 0.039 0.000 1.053 8 G CA -0.184 44.939 45.100 0.039 0.000 1.230 8 G HN 1.516 nan 8.290 nan 0.000 0.431 9 A N -0.219 122.613 122.820 0.019 0.000 2.513 9 A HA 0.739 5.059 4.320 -0.000 0.000 0.296 9 A C -1.139 176.446 177.584 0.002 0.000 1.052 9 A CA -0.118 51.929 52.037 0.016 0.000 0.714 9 A CB 1.483 20.480 19.000 -0.005 0.000 1.279 9 A HN 0.608 nan 8.150 nan 0.000 0.397 10 E N 1.648 121.857 120.200 0.016 0.000 2.234 10 E HA 0.436 4.786 4.350 -0.000 0.000 0.266 10 E C -1.475 175.140 176.600 0.025 0.000 0.877 10 E CA -0.643 55.765 56.400 0.013 0.000 0.758 10 E CB 2.739 32.448 29.700 0.015 0.000 1.170 10 E HN 0.607 nan 8.360 nan 0.000 0.415 11 L N 3.560 124.800 121.223 0.028 0.000 2.282 11 L HA 0.457 4.797 4.340 -0.000 0.000 0.288 11 L C -1.171 175.742 176.870 0.072 0.000 1.033 11 L CA -0.783 54.099 54.840 0.070 0.000 0.807 11 L CB 1.106 43.225 42.059 0.100 0.000 1.209 11 L HN 0.294 nan 8.230 nan 0.000 0.423 12 V N 4.383 124.347 119.914 0.083 0.000 2.540 12 V HA 0.434 4.553 4.120 -0.000 0.000 0.302 12 V C -0.338 175.798 176.094 0.069 0.000 1.035 12 V CA -0.934 61.403 62.300 0.062 0.000 0.873 12 V CB 1.830 33.678 31.823 0.042 0.000 0.992 12 V HN 0.812 nan 8.190 nan 0.000 0.428 13 R N 4.282 124.813 120.500 0.052 0.000 2.489 13 R HA 0.373 4.713 4.340 -0.000 0.000 0.287 13 R C -2.644 173.677 176.300 0.035 0.000 1.053 13 R CA -1.345 54.782 56.100 0.044 0.000 1.036 13 R CB -0.431 29.887 30.300 0.031 0.000 0.966 13 R HN 0.373 nan 8.270 nan 0.000 0.432 14 P HA -0.030 nan 4.420 nan 0.000 0.264 14 P C 0.768 178.078 177.300 0.017 0.000 1.183 14 P CA 1.084 64.202 63.100 0.029 0.000 0.763 14 P CB 0.804 32.521 31.700 0.029 0.000 0.807 15 G N 1.460 110.267 108.800 0.012 0.000 2.268 15 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.240 15 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.240 15 G C 0.447 175.345 174.900 -0.003 0.000 1.010 15 G CA 0.359 45.461 45.100 0.003 0.000 0.618 15 G HN 0.641 nan 8.290 nan 0.000 0.516 16 T N 1.290 115.844 114.554 -0.000 0.000 2.754 16 T HA 0.569 4.919 4.350 -0.000 0.000 0.286 16 T C 0.661 175.350 174.700 -0.018 0.000 0.997 16 T CA 0.705 62.800 62.100 -0.007 0.000 0.982 16 T CB 1.396 70.264 68.868 -0.000 0.000 1.027 16 T HN 1.389 nan 8.240 nan 0.000 0.529 17 S N -0.636 115.046 115.700 -0.030 0.000 2.599 17 S HA 0.810 5.280 4.470 -0.000 0.000 0.287 17 S C -1.131 173.434 174.600 -0.059 0.000 1.105 17 S CA -0.798 57.373 58.200 -0.049 0.000 0.899 17 S CB 1.503 64.668 63.200 -0.058 0.000 1.100 17 S HN 0.451 nan 8.310 nan 0.000 0.482 18 V N 0.913 120.776 119.914 -0.086 0.000 2.876 18 V HA 0.566 4.686 4.120 -0.000 0.000 0.312 18 V C -0.644 175.383 176.094 -0.110 0.000 1.085 18 V CA -0.792 61.454 62.300 -0.089 0.000 0.945 18 V CB 2.159 33.919 31.823 -0.106 0.000 1.017 18 V HN 0.967 nan 8.190 nan 0.000 0.428 19 K N 2.572 122.929 120.400 -0.073 0.000 2.414 19 K HA 0.592 4.912 4.320 -0.000 0.000 0.251 19 K C -1.021 175.594 176.600 0.026 0.000 1.037 19 K CA -0.321 55.941 56.287 -0.042 0.000 0.980 19 K CB 1.439 33.918 32.500 -0.036 0.000 1.280 19 K HN 0.534 nan 8.250 nan 0.000 0.451 20 V N 2.881 122.776 119.914 -0.032 0.000 2.649 20 V HA 0.167 4.287 4.120 -0.000 0.000 0.292 20 V C 0.322 176.535 176.094 0.198 0.000 1.055 20 V CA -0.461 61.875 62.300 0.060 0.000 1.023 20 V CB 1.334 33.161 31.823 0.006 0.000 0.992 20 V HN 0.835 nan 8.190 nan 0.000 0.480 21 S N 3.207 119.040 115.700 0.221 0.000 2.578 21 S HA 0.606 5.076 4.470 -0.000 0.000 0.301 21 S C -0.590 174.113 174.600 0.172 0.000 1.091 21 S CA -0.764 57.501 58.200 0.107 0.000 1.032 21 S CB 1.692 64.838 63.200 -0.089 0.000 1.064 21 S HN 0.917 nan 8.310 nan 0.000 0.508 22 c N 2.661 121.327 118.600 0.109 0.000 2.346 22 c HA 0.686 5.256 4.570 -0.000 0.000 0.326 22 c C -0.476 173.575 174.090 -0.064 0.000 1.224 22 c CA -0.556 55.780 56.329 0.011 0.000 1.408 22 c CB -0.209 42.249 42.510 -0.087 0.000 2.089 22 c HN 1.072 nan 8.230 nan 0.000 0.456 23 K N 4.838 125.183 120.400 -0.092 0.000 2.293 23 K HA 0.698 5.018 4.320 -0.000 0.000 0.267 23 K C -0.237 176.267 176.600 -0.160 0.000 1.010 23 K CA -0.153 56.041 56.287 -0.154 0.000 0.875 23 K CB 1.194 33.608 32.500 -0.143 0.000 1.106 23 K HN 0.856 nan 8.250 nan 0.000 0.450 24 A N 3.068 125.728 122.820 -0.266 0.000 2.276 24 A HA 0.394 4.714 4.320 -0.000 0.000 0.300 24 A C -0.569 176.790 177.584 -0.375 0.000 1.235 24 A CA -0.381 51.486 52.037 -0.283 0.000 0.867 24 A CB 1.111 19.907 19.000 -0.341 0.000 1.137 24 A HN 0.611 nan 8.150 nan 0.000 0.527 25 S N 1.015 116.563 115.700 -0.253 0.000 2.568 25 S HA 0.716 5.186 4.470 -0.000 0.000 0.293 25 S C 0.885 175.374 174.600 -0.185 0.000 1.089 25 S CA 0.610 58.661 58.200 -0.248 0.000 0.945 25 S CB 1.369 64.472 63.200 -0.161 0.000 1.077 25 S HN 2.360 nan 8.310 nan 0.000 0.485 26 G N 1.344 110.048 108.800 -0.159 0.000 2.234 26 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.235 26 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.235 26 G C -0.241 174.662 174.900 0.006 0.000 0.997 26 G CA 0.652 45.711 45.100 -0.070 0.000 0.623 26 G HN 1.378 nan 8.290 nan 0.000 0.514 27 Y N -1.161 119.102 120.300 -0.062 0.000 2.686 27 Y HA 0.841 5.391 4.550 -0.000 0.000 0.330 27 Y C 0.214 176.169 175.900 0.092 0.000 1.082 27 Y CA -1.673 56.419 58.100 -0.013 0.000 1.158 27 Y CB 0.932 39.319 38.460 -0.122 0.000 1.333 27 Y HN 0.803 nan 8.280 nan 0.000 0.519 28 A N 2.104 125.202 122.820 0.464 0.000 2.539 28 A HA 0.220 4.540 4.320 -0.000 0.000 0.306 28 A C 0.705 178.601 177.584 0.521 0.000 1.392 28 A CA -0.446 51.804 52.037 0.355 0.000 1.060 28 A CB -1.484 17.707 19.000 0.317 0.000 1.134 28 A HN 0.837 nan 8.150 nan 0.000 0.542 29 F N 3.480 123.443 119.950 0.022 0.000 2.076 29 F HA -0.331 4.196 4.527 -0.000 0.000 0.294 29 F C 2.510 178.499 175.800 0.314 0.000 1.078 29 F CA 3.007 61.045 58.000 0.064 0.000 1.247 29 F CB -0.550 38.394 39.000 -0.094 0.000 0.984 29 F HN 0.562 nan 8.300 nan 0.000 0.491 30 T N -3.217 111.471 114.554 0.222 0.000 3.129 30 T HA 0.045 4.395 4.350 -0.000 0.000 0.251 30 T C 1.491 176.222 174.700 0.051 0.000 1.117 30 T CA 0.638 62.745 62.100 0.011 0.000 1.034 30 T CB -0.407 68.462 68.868 0.001 0.000 0.968 30 T HN 0.140 nan 8.240 nan 0.000 0.526 31 N N 0.488 119.318 118.700 0.216 0.000 2.412 31 N HA 0.174 4.914 4.740 -0.000 0.000 0.184 31 N C -1.095 174.434 175.510 0.032 0.000 1.101 31 N CA 0.222 53.353 53.050 0.136 0.000 0.881 31 N CB 0.035 38.662 38.487 0.233 0.000 0.969 31 N HN 0.538 nan 8.380 nan 0.000 0.459 32 Y N -0.466 119.953 120.300 0.200 0.000 2.442 32 Y HA 0.425 4.975 4.550 -0.000 0.000 0.344 32 Y C -0.224 175.703 175.900 0.044 0.000 0.976 32 Y CA -0.885 57.308 58.100 0.156 0.000 1.040 32 Y CB 1.358 39.839 38.460 0.035 0.000 1.228 32 Y HN -0.246 nan 8.280 nan 0.000 0.451 33 L N 4.304 125.649 121.223 0.204 0.000 2.410 33 L HA 0.203 4.543 4.340 -0.000 0.000 0.273 33 L C -0.551 176.331 176.870 0.020 0.000 1.152 33 L CA -0.039 54.855 54.840 0.090 0.000 0.855 33 L CB 0.239 42.371 42.059 0.122 0.000 1.129 33 L HN 0.483 nan 8.230 nan 0.000 0.463 34 I N 3.592 124.140 120.570 -0.036 0.000 2.331 34 I HA 0.194 4.363 4.170 -0.000 0.000 0.292 34 I C -0.076 175.949 176.117 -0.153 0.000 0.998 34 I CA 0.087 61.323 61.300 -0.107 0.000 1.267 34 I CB 1.190 39.175 38.000 -0.025 0.000 1.386 34 I HN 0.497 nan 8.210 nan 0.000 0.476 35 Q N 5.476 125.059 119.800 -0.361 0.000 2.333 35 Q HA 0.294 4.634 4.340 -0.000 0.000 0.267 35 Q C -1.607 174.175 176.000 -0.363 0.000 1.012 35 Q CA -0.584 55.023 55.803 -0.328 0.000 0.824 35 Q CB 1.995 30.371 28.738 -0.604 0.000 1.290 35 Q HN 0.511 nan 8.270 nan 0.000 0.449 36 W N 2.956 124.069 121.300 -0.312 0.000 2.349 36 W HA 0.466 5.126 4.660 -0.000 0.000 0.309 36 W C -0.393 176.023 176.519 -0.171 0.000 1.083 36 W CA -0.221 56.993 57.345 -0.218 0.000 1.224 36 W CB 0.770 30.106 29.460 -0.207 0.000 1.256 36 W HN 0.432 nan 8.180 nan 0.000 0.461 37 I N 3.568 124.239 120.570 0.169 0.000 2.441 37 I HA 0.316 4.486 4.170 -0.000 0.000 0.295 37 I C 0.185 176.386 176.117 0.140 0.000 0.994 37 I CA -1.003 60.431 61.300 0.223 0.000 1.144 37 I CB 1.477 39.706 38.000 0.381 0.000 1.314 37 I HN 0.238 nan 8.210 nan 0.000 0.445 38 K N 4.377 124.792 120.400 0.024 0.000 2.106 38 K HA 0.582 4.902 4.320 -0.000 0.000 0.246 38 K C -0.931 175.566 176.600 -0.172 0.000 0.987 38 K CA -0.598 55.539 56.287 -0.251 0.000 0.904 38 K CB 1.126 33.469 32.500 -0.262 0.000 1.071 38 K HN 0.661 nan 8.250 nan 0.000 0.453 39 Q N 2.560 122.167 119.800 -0.322 0.000 2.334 39 Q HA 0.198 4.538 4.340 -0.000 0.000 0.249 39 Q C -1.663 174.248 176.000 -0.149 0.000 0.909 39 Q CA -0.560 55.150 55.803 -0.156 0.000 0.823 39 Q CB 1.483 30.127 28.738 -0.157 0.000 1.353 39 Q HN 0.564 nan 8.270 nan 0.000 0.433 40 R N 4.128 124.593 120.500 -0.059 0.000 2.312 40 R HA 0.333 4.672 4.340 -0.000 0.000 0.311 40 R C -1.769 174.532 176.300 0.002 0.000 1.004 40 R CA -1.922 54.159 56.100 -0.032 0.000 0.902 40 R CB 1.002 31.303 30.300 0.002 0.000 1.073 40 R HN 0.439 nan 8.270 nan 0.000 0.457 41 P HA -0.048 nan 4.420 nan 0.000 0.217 41 P C 0.608 177.927 177.300 0.032 0.000 1.151 41 P CA 1.002 64.110 63.100 0.013 0.000 0.828 41 P CB 0.235 31.951 31.700 0.026 0.000 0.788 42 G N -0.464 108.357 108.800 0.035 0.000 3.949 42 G HA2 0.158 4.118 3.960 -0.000 0.000 0.295 42 G HA3 0.158 4.118 3.960 -0.000 0.000 0.295 42 G C 0.214 175.136 174.900 0.038 0.000 1.286 42 G CA 0.007 45.130 45.100 0.037 0.000 1.171 42 G HN 0.165 nan 8.290 nan 0.000 0.586 43 Q N -0.193 119.632 119.800 0.041 0.000 2.831 43 Q HA 0.504 4.844 4.340 -0.000 0.000 0.322 43 Q C 0.226 176.262 176.000 0.061 0.000 0.923 43 Q CA -0.464 55.367 55.803 0.046 0.000 0.767 43 Q CB 1.005 29.768 28.738 0.042 0.000 1.469 43 Q HN 0.232 nan 8.270 nan 0.000 0.496 44 G N 0.444 109.285 108.800 0.068 0.000 2.699 44 G HA2 0.356 4.316 3.960 -0.000 0.000 0.246 44 G HA3 0.356 4.316 3.960 -0.000 0.000 0.246 44 G C -0.290 174.680 174.900 0.117 0.000 1.219 44 G CA -0.336 44.819 45.100 0.091 0.000 0.866 44 G HN 0.394 nan 8.290 nan 0.000 0.572 45 L N 0.105 121.426 121.223 0.163 0.000 2.399 45 L HA 0.498 4.838 4.340 -0.000 0.000 0.266 45 L C 0.637 177.645 176.870 0.231 0.000 1.114 45 L CA -0.369 54.606 54.840 0.225 0.000 0.804 45 L CB 1.301 43.557 42.059 0.329 0.000 1.146 45 L HN 0.808 nan 8.230 nan 0.000 0.451 46 E N 0.488 120.841 120.200 0.255 0.000 2.393 46 E HA 0.250 4.600 4.350 -0.000 0.000 0.273 46 E C -1.753 175.090 176.600 0.405 0.000 0.918 46 E CA -0.974 55.617 56.400 0.317 0.000 0.773 46 E CB 1.390 31.275 29.700 0.308 0.000 1.275 46 E HN 0.447 nan 8.360 nan 0.000 0.451 47 W N 2.991 124.428 121.300 0.228 0.000 2.251 47 W HA 0.388 5.048 4.660 -0.000 0.000 0.329 47 W C -0.161 176.474 176.519 0.194 0.000 1.234 47 W CA -0.277 57.195 57.345 0.212 0.000 1.228 47 W CB 0.835 30.424 29.460 0.216 0.000 1.135 47 W HN 0.680 nan 8.180 nan 0.000 0.576 48 I N 3.220 123.571 120.570 -0.365 0.000 3.812 48 I HA 0.462 4.631 4.170 -0.000 0.000 0.292 48 I C 1.144 176.789 176.117 -0.786 0.000 1.206 48 I CA 0.388 61.358 61.300 -0.550 0.000 1.370 48 I CB 0.127 37.727 38.000 -0.666 0.000 1.328 48 I HN 0.526 nan 8.210 nan 0.000 0.453 49 G N 0.274 108.397 108.800 -1.128 0.000 2.430 49 G HA2 0.548 4.508 3.960 -0.000 0.000 0.300 49 G HA3 0.548 4.508 3.960 -0.000 0.000 0.300 49 G C -1.928 172.558 174.900 -0.690 0.000 1.330 49 G CA -0.405 44.030 45.100 -1.108 0.000 0.813 49 G HN -0.197 nan 8.290 nan 0.000 0.487 50 V N 0.209 119.856 119.914 -0.445 0.000 2.686 50 V HA 0.744 4.864 4.120 -0.000 0.000 0.306 50 V C 0.039 176.056 176.094 -0.129 0.000 1.065 50 V CA -0.578 61.658 62.300 -0.106 0.000 0.894 50 V CB 1.227 33.108 31.823 0.098 0.000 1.004 50 V HN 1.015 nan 8.190 nan 0.000 0.424 51 I N 4.063 124.608 120.570 -0.041 0.000 4.162 51 I HA 0.638 4.808 4.170 -0.000 0.000 0.236 51 I C -2.035 174.061 176.117 -0.035 0.000 1.052 51 I CA -1.914 59.364 61.300 -0.035 0.000 1.457 51 I CB 3.028 41.031 38.000 0.004 0.000 1.329 51 I HN 0.550 nan 8.210 nan 0.000 0.422 52 P HA 0.249 nan 4.420 nan 0.000 0.333 52 P C 1.027 178.215 177.300 -0.188 0.000 0.996 52 P CA 0.759 63.668 63.100 -0.320 0.000 1.466 52 P CB 0.417 31.543 31.700 -0.957 0.000 1.075 53 G N 1.045 109.722 108.800 -0.204 0.000 2.450 53 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.220 53 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.220 53 G C 1.488 176.333 174.900 -0.093 0.000 1.130 53 G CA 1.711 46.741 45.100 -0.118 0.000 0.760 53 G HN 0.448 nan 8.290 nan 0.000 0.557 54 S N -1.572 114.061 115.700 -0.111 0.000 2.523 54 S HA 0.402 4.872 4.470 -0.000 0.000 0.217 54 S C 1.834 176.408 174.600 -0.043 0.000 0.996 54 S CA 0.947 59.100 58.200 -0.078 0.000 0.921 54 S CB 0.371 63.513 63.200 -0.096 0.000 0.829 54 S HN 1.508 nan 8.310 nan 0.000 0.495 55 G N 0.936 109.712 108.800 -0.039 0.000 2.184 55 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.264 55 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.264 55 G C 0.443 175.341 174.900 -0.003 0.000 0.975 55 G CA -0.164 44.931 45.100 -0.009 0.000 0.642 55 G HN 1.197 nan 8.290 nan 0.000 0.536 56 G N 0.975 109.765 108.800 -0.017 0.000 2.367 56 G HA2 0.574 4.534 3.960 -0.000 0.000 0.280 56 G HA3 0.574 4.534 3.960 -0.000 0.000 0.280 56 G C 0.441 175.334 174.900 -0.011 0.000 1.175 56 G CA 1.002 46.100 45.100 -0.003 0.000 1.001 56 G HN 1.340 nan 8.290 nan 0.000 0.437 57 T N 0.023 114.575 114.554 -0.003 0.000 2.797 57 T HA 0.544 4.893 4.350 -0.000 0.000 0.279 57 T C -0.997 173.645 174.700 -0.096 0.000 0.991 57 T CA -0.988 61.066 62.100 -0.077 0.000 0.979 57 T CB 2.469 71.330 68.868 -0.011 0.000 0.943 57 T HN 0.308 nan 8.240 nan 0.000 0.444 58 D N 1.294 121.542 120.400 -0.253 0.000 2.457 58 D HA 0.529 5.169 4.640 -0.000 0.000 0.240 58 D C -1.426 174.578 176.300 -0.493 0.000 1.041 58 D CA -0.454 53.462 54.000 -0.141 0.000 0.861 58 D CB 1.489 42.335 40.800 0.077 0.000 1.394 58 D HN 0.588 nan 8.370 nan 0.000 0.473 59 Y N 0.565 120.880 120.300 0.025 0.000 2.576 59 Y HA 0.307 4.857 4.550 -0.000 0.000 0.346 59 Y C 0.711 176.665 175.900 0.091 0.000 1.018 59 Y CA -1.165 56.888 58.100 -0.079 0.000 1.050 59 Y CB 1.069 39.523 38.460 -0.009 0.000 1.280 59 Y HN 0.254 nan 8.280 nan 0.000 0.474 60 N N 0.737 119.584 118.700 0.244 0.000 2.492 60 N HA 0.061 4.801 4.740 -0.000 0.000 0.260 60 N C 0.751 176.462 175.510 0.335 0.000 1.215 60 N CA 0.727 54.042 53.050 0.442 0.000 0.923 60 N CB 1.617 40.435 38.487 0.552 0.000 1.092 60 N HN 0.924 nan 8.380 nan 0.000 0.448 61 A N 3.832 126.794 122.820 0.238 0.000 2.019 61 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 61 A C 1.524 179.130 177.584 0.038 0.000 1.164 61 A CA 1.037 53.152 52.037 0.130 0.000 0.644 61 A CB -0.312 18.747 19.000 0.098 0.000 0.805 61 A HN 0.795 nan 8.150 nan 0.000 0.449 62 N N -1.017 117.673 118.700 -0.017 0.000 2.453 62 N HA -0.059 4.681 4.740 -0.000 0.000 0.183 62 N C 0.424 175.605 175.510 -0.549 0.000 1.041 62 N CA 1.078 53.959 53.050 -0.281 0.000 0.900 62 N CB -0.337 37.907 38.487 -0.405 0.000 0.961 62 N HN 0.551 nan 8.380 nan 0.000 0.443 63 F N 0.353 120.339 119.950 0.059 0.000 2.728 63 F HA 0.285 4.812 4.527 -0.000 0.000 0.314 63 F C 0.766 176.514 175.800 -0.086 0.000 1.094 63 F CA -0.598 57.414 58.000 0.020 0.000 1.217 63 F CB 0.315 39.359 39.000 0.073 0.000 1.056 63 F HN -0.304 nan 8.300 nan 0.000 0.577 64 K N 0.833 121.262 120.400 0.049 0.000 2.430 64 K HA 0.216 4.535 4.320 -0.000 0.000 0.280 64 K C 1.261 177.769 176.600 -0.154 0.000 1.063 64 K CA 1.129 57.345 56.287 -0.118 0.000 1.071 64 K CB -0.136 32.349 32.500 -0.025 0.000 0.899 64 K HN 0.460 nan 8.250 nan 0.000 0.473 65 G N 3.190 111.828 108.800 -0.270 0.000 2.234 65 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.260 65 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.260 65 G C 0.926 175.752 174.900 -0.124 0.000 0.987 65 G CA 0.761 45.756 45.100 -0.176 0.000 0.625 65 G HN 0.649 nan 8.290 nan 0.000 0.532 66 K N 0.567 120.924 120.400 -0.072 0.000 2.057 66 K HA 0.610 4.930 4.320 -0.000 0.000 0.209 66 K C 1.798 178.367 176.600 -0.051 0.000 1.028 66 K CA 0.665 56.950 56.287 -0.003 0.000 0.950 66 K CB -0.107 32.472 32.500 0.132 0.000 0.784 66 K HN 0.654 nan 8.250 nan 0.000 0.448 67 A N 1.433 124.237 122.820 -0.026 0.000 2.520 67 A HA 0.115 4.435 4.320 -0.000 0.000 0.245 67 A C -0.075 177.403 177.584 -0.177 0.000 1.072 67 A CA 0.694 52.669 52.037 -0.103 0.000 0.761 67 A CB -0.060 18.944 19.000 0.006 0.000 1.004 67 A HN 0.426 nan 8.150 nan 0.000 0.499 68 T N 2.373 116.860 114.554 -0.111 0.000 3.050 68 T HA 0.533 4.883 4.350 -0.000 0.000 0.310 68 T C -0.694 174.006 174.700 -0.001 0.000 0.978 68 T CA -0.594 61.489 62.100 -0.029 0.000 1.013 68 T CB -0.090 68.725 68.868 -0.089 0.000 1.000 68 T HN 0.488 nan 8.240 nan 0.000 0.447 69 L N 3.920 125.208 121.223 0.108 0.000 2.326 69 L HA 0.659 4.999 4.340 -0.000 0.000 0.278 69 L C 0.362 177.271 176.870 0.066 0.000 1.092 69 L CA -0.445 54.400 54.840 0.009 0.000 0.810 69 L CB 1.247 43.279 42.059 -0.045 0.000 1.153 69 L HN 0.743 nan 8.230 nan 0.000 0.439 70 T N 1.685 116.306 114.554 0.111 0.000 2.952 70 T HA 0.720 5.069 4.350 -0.000 0.000 0.305 70 T C -0.783 174.062 174.700 0.241 0.000 1.064 70 T CA -0.638 61.547 62.100 0.142 0.000 1.008 70 T CB 2.052 70.986 68.868 0.110 0.000 1.078 70 T HN 0.679 nan 8.240 nan 0.000 0.459 71 A N 1.622 124.564 122.820 0.203 0.000 2.401 71 A HA 0.766 5.086 4.320 -0.000 0.000 0.310 71 A C -1.185 176.554 177.584 0.258 0.000 1.075 71 A CA -0.797 51.398 52.037 0.263 0.000 0.746 71 A CB 1.425 20.554 19.000 0.216 0.000 1.277 71 A HN 0.834 nan 8.150 nan 0.000 0.425 72 D N 1.073 121.649 120.400 0.292 0.000 2.412 72 D HA 0.402 5.042 4.640 -0.000 0.000 0.224 72 D C 0.765 177.186 176.300 0.202 0.000 1.093 72 D CA -0.257 53.876 54.000 0.221 0.000 0.850 72 D CB 0.802 41.740 40.800 0.229 0.000 1.046 72 D HN 0.436 nan 8.370 nan 0.000 0.507 73 K N 1.204 121.723 120.400 0.198 0.000 2.097 73 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 73 K C 1.809 178.460 176.600 0.086 0.000 1.049 73 K CA 0.651 57.054 56.287 0.193 0.000 0.933 73 K CB 0.037 32.621 32.500 0.140 0.000 0.717 73 K HN 0.253 nan 8.250 nan 0.000 0.442 74 S N 0.310 116.044 115.700 0.056 0.000 2.440 74 S HA -0.089 4.381 4.470 -0.000 0.000 0.238 74 S C 0.609 175.197 174.600 -0.020 0.000 1.010 74 S CA 1.369 59.580 58.200 0.019 0.000 0.972 74 S CB 0.029 63.242 63.200 0.022 0.000 0.774 74 S HN 0.405 nan 8.310 nan 0.000 0.501 75 S N -0.371 115.302 115.700 -0.046 0.000 2.607 75 S HA 0.217 4.687 4.470 -0.000 0.000 0.196 75 S C 0.052 174.510 174.600 -0.237 0.000 0.911 75 S CA 0.094 58.224 58.200 -0.117 0.000 1.133 75 S CB -0.312 62.846 63.200 -0.070 0.000 1.612 75 S HN 0.683 nan 8.310 nan 0.000 0.437 76 S N 0.875 116.333 115.700 -0.404 0.000 3.252 76 S HA -0.204 4.265 4.470 -0.000 0.000 0.349 76 S C 0.297 174.399 174.600 -0.830 0.000 0.899 76 S CA 0.601 58.176 58.200 -1.042 0.000 1.273 76 S CB -1.969 60.513 63.200 -1.198 0.000 0.868 76 S HN 0.833 nan 8.310 nan 0.000 0.472 77 I N 0.450 120.795 120.570 -0.376 0.000 2.530 77 I HA 0.543 4.713 4.170 -0.000 0.000 0.297 77 I C 0.129 176.208 176.117 -0.064 0.000 1.011 77 I CA -1.228 59.902 61.300 -0.282 0.000 1.107 77 I CB 2.050 39.811 38.000 -0.397 0.000 1.285 77 I HN 0.120 nan 8.210 nan 0.000 0.436 78 V N 5.674 125.572 119.914 -0.026 0.000 2.581 78 V HA 0.452 4.572 4.120 -0.000 0.000 0.303 78 V C -1.050 175.024 176.094 -0.033 0.000 1.041 78 V CA -0.620 61.759 62.300 0.131 0.000 0.907 78 V CB 1.857 33.868 31.823 0.312 0.000 0.994 78 V HN 0.448 nan 8.190 nan 0.000 0.442 79 Y N 2.581 122.993 120.300 0.186 0.000 2.562 79 Y HA 0.699 5.249 4.550 -0.000 0.000 0.343 79 Y C 0.064 175.833 175.900 -0.218 0.000 1.025 79 Y CA -0.881 57.249 58.100 0.050 0.000 1.082 79 Y CB 2.095 40.548 38.460 -0.012 0.000 1.264 79 Y HN 0.478 nan 8.280 nan 0.000 0.478 80 M N 2.691 122.117 119.600 -0.291 0.000 2.197 80 M HA 0.362 4.842 4.480 -0.000 0.000 0.301 80 M C -1.471 174.618 176.300 -0.351 0.000 0.987 80 M CA -0.430 54.492 55.300 -0.630 0.000 0.921 80 M CB 1.785 33.467 32.600 -1.530 0.000 1.569 80 M HN 0.847 nan 8.290 nan 0.000 0.431 81 Q N 3.022 122.672 119.800 -0.250 0.000 2.204 81 Q HA 0.788 5.128 4.340 -0.000 0.000 0.254 81 Q C -1.921 173.957 176.000 -0.203 0.000 0.981 81 Q CA -0.716 54.974 55.803 -0.189 0.000 0.897 81 Q CB 1.858 30.512 28.738 -0.140 0.000 1.273 81 Q HN 0.753 nan 8.270 nan 0.000 0.464 82 L N 0.320 121.547 121.223 0.007 0.000 2.724 82 L HA 0.486 4.825 4.340 -0.000 0.000 0.258 82 L C -1.047 175.844 176.870 0.035 0.000 0.967 82 L CA -0.145 54.710 54.840 0.025 0.000 0.891 82 L CB 2.454 44.526 42.059 0.021 0.000 1.456 82 L HN 0.754 nan 8.230 nan 0.000 0.416 83 T N -1.160 113.425 114.554 0.052 0.000 2.840 83 T HA 0.308 4.658 4.350 -0.000 0.000 0.317 83 T C 0.811 175.552 174.700 0.068 0.000 1.401 83 T CA 0.378 62.508 62.100 0.051 0.000 1.028 83 T CB 1.612 70.504 68.868 0.040 0.000 1.317 83 T HN 0.702 nan 8.240 nan 0.000 0.495 84 S N 1.206 116.943 115.700 0.063 0.000 2.441 84 S HA -0.231 4.239 4.470 -0.000 0.000 0.249 84 S C 1.390 176.040 174.600 0.084 0.000 1.097 84 S CA 2.690 60.933 58.200 0.072 0.000 1.080 84 S CB -0.727 62.507 63.200 0.056 0.000 0.914 84 S HN 0.752 nan 8.310 nan 0.000 0.464 85 D N 0.522 120.969 120.400 0.079 0.000 2.264 85 D HA -0.052 4.588 4.640 -0.000 0.000 0.208 85 D C 1.111 177.488 176.300 0.127 0.000 0.966 85 D CA 0.945 54.998 54.000 0.087 0.000 0.864 85 D CB -0.372 40.469 40.800 0.069 0.000 0.933 85 D HN 0.534 nan 8.370 nan 0.000 0.499 86 D N 0.239 120.735 120.400 0.159 0.000 2.363 86 D HA -0.013 4.627 4.640 -0.000 0.000 0.226 86 D C 0.175 176.637 176.300 0.269 0.000 1.020 86 D CA 0.253 54.404 54.000 0.251 0.000 0.892 86 D CB 0.040 40.973 40.800 0.221 0.000 0.900 86 D HN -0.114 nan 8.370 nan 0.000 0.531 87 S N 0.649 116.456 115.700 0.178 0.000 2.466 87 S HA 0.460 4.929 4.470 -0.000 0.000 0.286 87 S C 0.277 174.940 174.600 0.106 0.000 1.221 87 S CA -0.295 58.002 58.200 0.161 0.000 1.091 87 S CB 0.681 63.960 63.200 0.132 0.000 0.956 87 S HN 0.326 nan 8.310 nan 0.000 0.501 88 A N 3.581 126.457 122.820 0.093 0.000 2.506 88 A HA 0.724 5.044 4.320 -0.000 0.000 0.305 88 A C -1.355 176.150 177.584 -0.132 0.000 1.166 88 A CA -0.682 51.294 52.037 -0.102 0.000 0.638 88 A CB 0.711 19.501 19.000 -0.350 0.000 1.336 88 A HN 0.477 nan 8.150 nan 0.000 0.493 89 V N 0.604 120.343 119.914 -0.292 0.000 2.427 89 V HA 0.516 4.636 4.120 -0.000 0.000 0.286 89 V C -1.443 174.351 176.094 -0.500 0.000 1.034 89 V CA -0.139 61.987 62.300 -0.290 0.000 0.893 89 V CB 0.734 32.358 31.823 -0.332 0.000 0.982 89 V HN 0.625 nan 8.190 nan 0.000 0.452 90 Y N 4.476 124.644 120.300 -0.219 0.000 2.328 90 Y HA 0.659 5.209 4.550 -0.000 0.000 0.333 90 Y C -0.128 175.739 175.900 -0.054 0.000 0.958 90 Y CA -0.668 57.378 58.100 -0.090 0.000 1.167 90 Y CB 1.232 39.775 38.460 0.139 0.000 1.151 90 Y HN 0.490 nan 8.280 nan 0.000 0.470 91 F N 1.817 121.918 119.950 0.251 0.000 2.377 91 F HA 0.715 5.242 4.527 -0.000 0.000 0.335 91 F C 0.499 176.129 175.800 -0.283 0.000 1.099 91 F CA -1.672 56.385 58.000 0.096 0.000 1.072 91 F CB 0.761 39.954 39.000 0.322 0.000 1.417 91 F HN 0.504 nan 8.300 nan 0.000 0.495 92 c N -0.409 118.018 118.600 -0.289 0.000 3.086 92 c HA 0.984 5.554 4.570 -0.000 0.000 0.311 92 c C -0.758 172.980 174.090 -0.587 0.000 1.260 92 c CA -1.110 54.739 56.329 -0.800 0.000 1.426 92 c CB 0.821 42.517 42.510 -1.357 0.000 1.826 92 c HN 1.142 nan 8.230 nan 0.000 0.474 93 A N 1.568 123.945 122.820 -0.738 0.000 2.594 93 A HA 0.972 5.292 4.320 -0.000 0.000 0.291 93 A C -0.742 176.508 177.584 -0.557 0.000 1.105 93 A CA -0.858 50.730 52.037 -0.748 0.000 0.694 93 A CB 1.289 19.452 19.000 -1.394 0.000 1.291 93 A HN 1.289 nan 8.150 nan 0.000 0.410 94 R N 0.652 120.938 120.500 -0.357 0.000 2.368 94 R HA 0.660 5.000 4.340 -0.000 0.000 0.302 94 R C -1.499 174.758 176.300 -0.073 0.000 1.002 94 R CA -0.352 55.607 56.100 -0.236 0.000 0.929 94 R CB 1.233 31.293 30.300 -0.401 0.000 1.073 94 R HN 0.471 nan 8.270 nan 0.000 0.464 95 D N 2.874 123.332 120.400 0.096 0.000 2.492 95 D HA 0.175 4.815 4.640 -0.000 0.000 0.248 95 D C -1.208 175.362 176.300 0.450 0.000 1.101 95 D CA -0.748 53.422 54.000 0.283 0.000 0.840 95 D CB 0.841 41.751 40.800 0.183 0.000 1.209 95 D HN 0.381 nan 8.370 nan 0.000 0.524 96 F N 4.277 124.394 119.950 0.278 0.000 2.563 96 F HA 0.072 4.599 4.527 -0.000 0.000 0.363 96 F C 0.423 176.180 175.800 -0.072 0.000 1.123 96 F CA -0.177 57.766 58.000 -0.095 0.000 1.307 96 F CB 0.478 39.426 39.000 -0.086 0.000 1.115 96 F HN 0.520 nan 8.300 nan 0.000 0.592 97 Y N 3.260 123.229 120.300 -0.551 0.000 2.177 97 Y HA -0.080 4.470 4.550 -0.000 0.000 0.291 97 Y C 2.077 177.553 175.900 -0.706 0.000 1.117 97 Y CA 1.803 59.612 58.100 -0.485 0.000 1.114 97 Y CB -0.255 37.990 38.460 -0.357 0.000 1.017 97 Y HN 0.595 nan 8.280 nan 0.000 0.505 98 D N -1.149 118.577 120.400 -1.124 0.000 2.311 98 D HA -0.172 4.468 4.640 -0.000 0.000 0.212 98 D C 0.473 175.987 176.300 -1.310 0.000 0.972 98 D CA 1.771 55.099 54.000 -1.120 0.000 0.887 98 D CB 0.081 40.388 40.800 -0.821 0.000 0.915 98 D HN 0.477 nan 8.370 nan 0.000 0.497 99 Y N -2.383 117.548 120.300 -0.614 0.000 3.307 99 Y HA 0.124 4.674 4.550 -0.000 0.000 0.183 99 Y C 0.011 175.914 175.900 0.005 0.000 0.998 99 Y CA -0.537 57.460 58.100 -0.172 0.000 1.715 99 Y CB 0.558 39.050 38.460 0.054 0.000 1.432 99 Y HN -0.258 nan 8.280 nan 0.000 0.339 100 F N 3.022 123.025 119.950 0.088 0.000 2.318 100 F HA 0.280 4.807 4.527 -0.000 0.000 0.356 100 F C 1.087 176.947 175.800 0.100 0.000 1.109 100 F CA -1.443 56.568 58.000 0.019 0.000 1.234 100 F CB -0.321 38.592 39.000 -0.146 0.000 1.545 100 F HN 0.192 nan 8.300 nan 0.000 0.534 101 D N 1.684 122.234 120.400 0.249 0.000 2.797 101 D HA -0.298 4.342 4.640 -0.000 0.000 0.222 101 D C -0.267 176.020 176.300 -0.022 0.000 1.070 101 D CA 2.313 56.388 54.000 0.125 0.000 0.926 101 D CB -0.010 40.916 40.800 0.209 0.000 1.136 101 D HN 0.292 nan 8.370 nan 0.000 0.487 102 Y N -1.571 118.765 120.300 0.060 0.000 2.346 102 Y HA 0.294 4.844 4.550 -0.000 0.000 0.332 102 Y C -0.504 175.486 175.900 0.151 0.000 0.985 102 Y CA -1.053 57.113 58.100 0.110 0.000 1.112 102 Y CB 1.059 39.498 38.460 -0.034 0.000 1.170 102 Y HN -0.046 nan 8.280 nan 0.000 0.447 103 W N 1.639 122.919 121.300 -0.033 0.000 2.448 103 W HA 0.696 5.356 4.660 -0.000 0.000 0.339 103 W C 0.744 177.211 176.519 -0.087 0.000 1.124 103 W CA -1.279 56.008 57.345 -0.097 0.000 1.262 103 W CB 0.652 29.995 29.460 -0.195 0.000 1.251 103 W HN 0.679 nan 8.180 nan 0.000 0.597 104 G N 0.769 109.648 108.800 0.132 0.000 2.525 104 G HA2 0.172 4.132 3.960 -0.000 0.000 0.276 104 G HA3 0.172 4.132 3.960 -0.000 0.000 0.276 104 G C 0.149 175.122 174.900 0.121 0.000 1.388 104 G CA -0.252 44.903 45.100 0.091 0.000 1.050 104 G HN 0.517 nan 8.290 nan 0.000 0.520 105 Q N -0.832 119.046 119.800 0.129 0.000 2.398 105 Q HA 0.381 4.721 4.340 -0.000 0.000 0.204 105 Q C 1.009 177.194 176.000 0.309 0.000 0.932 105 Q CA 0.661 56.551 55.803 0.145 0.000 0.916 105 Q CB 0.407 29.208 28.738 0.105 0.000 1.024 105 Q HN 1.193 nan 8.270 nan 0.000 0.504 106 G N 0.375 109.418 108.800 0.404 0.000 3.338 106 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.686 106 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.686 106 G C -0.602 174.437 174.900 0.232 0.000 1.053 106 G CA -0.591 44.795 45.100 0.477 0.000 0.852 106 G HN 0.001 nan 8.290 nan 0.000 0.545 107 T N 2.845 117.523 114.554 0.208 0.000 2.780 107 T HA 0.562 4.912 4.350 -0.000 0.000 0.294 107 T C 0.780 175.575 174.700 0.159 0.000 0.949 107 T CA 0.253 62.458 62.100 0.175 0.000 1.074 107 T CB 1.034 70.021 68.868 0.199 0.000 0.910 107 T HN 0.698 nan 8.240 nan 0.000 0.501 108 T N 4.768 119.388 114.554 0.111 0.000 2.729 108 T HA 0.378 4.728 4.350 -0.000 0.000 0.296 108 T C -0.100 174.667 174.700 0.112 0.000 0.928 108 T CA -0.453 61.703 62.100 0.094 0.000 1.045 108 T CB 0.179 69.077 68.868 0.049 0.000 0.902 108 T HN 0.386 nan 8.240 nan 0.000 0.500 109 L N 4.468 125.794 121.223 0.171 0.000 2.294 109 L HA 0.394 4.734 4.340 -0.000 0.000 0.283 109 L C -0.241 176.710 176.870 0.135 0.000 1.015 109 L CA -0.522 54.404 54.840 0.144 0.000 0.831 109 L CB 0.913 43.070 42.059 0.163 0.000 1.217 109 L HN 0.609 nan 8.230 nan 0.000 0.420 110 T N 3.423 118.036 114.554 0.099 0.000 2.910 110 T HA 0.253 4.603 4.350 -0.000 0.000 0.323 110 T C 0.060 174.848 174.700 0.147 0.000 1.091 110 T CA -0.390 61.782 62.100 0.120 0.000 0.960 110 T CB 0.856 69.777 68.868 0.089 0.000 1.024 110 T HN 0.209 nan 8.240 nan 0.000 0.509 111 V N 3.717 123.718 119.914 0.145 0.000 2.427 111 V HA 0.552 4.672 4.120 -0.000 0.000 0.268 111 V C 0.420 176.601 176.094 0.146 0.000 1.046 111 V CA 0.218 62.595 62.300 0.129 0.000 0.970 111 V CB 0.651 32.539 31.823 0.108 0.000 1.001 111 V HN 0.959 nan 8.190 nan 0.000 0.476 112 S N 2.806 118.595 115.700 0.150 0.000 2.580 112 S HA 0.244 4.714 4.470 -0.000 0.000 0.281 112 S C 0.793 175.453 174.600 0.100 0.000 1.129 112 S CA 0.012 58.294 58.200 0.137 0.000 0.862 112 S CB 1.826 65.160 63.200 0.224 0.000 1.090 112 S HN 0.812 nan 8.310 nan 0.000 0.451 113 S N 2.151 117.874 115.700 0.039 0.000 2.481 113 S HA 0.259 4.729 4.470 -0.000 0.000 0.231 113 S C 1.158 175.746 174.600 -0.020 0.000 0.996 113 S CA 0.475 58.679 58.200 0.007 0.000 0.942 113 S CB -0.587 62.606 63.200 -0.013 0.000 0.768 113 S HN 1.177 nan 8.310 nan 0.000 0.520 114 A N 1.700 124.475 122.820 -0.075 0.000 2.409 114 A HA 0.426 4.746 4.320 -0.000 0.000 0.246 114 A C 0.295 177.881 177.584 0.004 0.000 1.099 114 A CA -0.135 51.809 52.037 -0.154 0.000 0.789 114 A CB 0.048 18.707 19.000 -0.568 0.000 1.053 114 A HN 0.393 nan 8.150 nan 0.000 0.503 115 K N -0.116 120.284 120.400 -0.001 0.000 2.159 115 K HA 0.423 4.743 4.320 -0.000 0.000 0.266 115 K C 0.265 176.995 176.600 0.217 0.000 0.975 115 K CA -0.016 56.325 56.287 0.089 0.000 0.865 115 K CB 0.988 33.516 32.500 0.046 0.000 1.087 115 K HN 0.840 nan 8.250 nan 0.000 0.446 116 T N 0.081 114.782 114.554 0.244 0.000 2.926 116 T HA 0.196 4.546 4.350 -0.000 0.000 0.307 116 T C -0.162 174.701 174.700 0.271 0.000 1.059 116 T CA -0.304 61.989 62.100 0.323 0.000 1.122 116 T CB 0.841 69.838 68.868 0.216 0.000 0.972 116 T HN 0.420 nan 8.240 nan 0.000 0.545 117 T N 2.413 117.173 114.554 0.342 0.000 2.879 117 T HA 0.661 5.011 4.350 -0.000 0.000 0.290 117 T C -0.020 174.846 174.700 0.277 0.000 0.993 117 T CA -0.558 61.694 62.100 0.253 0.000 0.975 117 T CB 1.348 70.343 68.868 0.211 0.000 0.981 117 T HN 1.058 nan 8.240 nan 0.000 0.439 118 A N 4.766 127.711 122.820 0.209 0.000 2.340 118 A HA 0.721 5.041 4.320 -0.000 0.000 0.268 118 A C -2.411 175.187 177.584 0.024 0.000 1.100 118 A CA -1.380 50.763 52.037 0.177 0.000 0.803 118 A CB -0.162 18.934 19.000 0.159 0.000 1.043 118 A HN 0.501 nan 8.150 nan 0.000 0.488 119 P HA 0.281 nan 4.420 nan 0.000 0.284 119 P C -0.611 176.609 177.300 -0.134 0.000 1.253 119 P CA -0.273 62.753 63.100 -0.125 0.000 0.800 119 P CB 1.251 32.754 31.700 -0.328 0.000 0.961 120 S N 1.312 116.915 115.700 -0.162 0.000 2.423 120 S HA 0.358 4.828 4.470 -0.000 0.000 0.317 120 S C 0.187 174.405 174.600 -0.636 0.000 1.065 120 S CA -0.769 57.229 58.200 -0.337 0.000 1.111 120 S CB -0.219 62.807 63.200 -0.290 0.000 0.968 120 S HN 0.177 nan 8.310 nan 0.000 0.474 121 V N 4.159 123.783 119.914 -0.482 0.000 2.637 121 V HA 0.248 4.368 4.120 -0.000 0.000 0.296 121 V C -0.635 175.130 176.094 -0.548 0.000 1.046 121 V CA -0.186 61.852 62.300 -0.436 0.000 1.066 121 V CB -0.834 30.842 31.823 -0.245 0.000 0.968 121 V HN 0.805 nan 8.190 nan 0.000 0.483 122 Y N 4.664 124.958 120.300 -0.009 0.000 2.524 122 Y HA 0.605 5.154 4.550 -0.000 0.000 0.344 122 Y C -2.362 173.539 175.900 0.002 0.000 1.012 122 Y CA -3.159 54.942 58.100 0.002 0.000 1.068 122 Y CB 1.716 40.184 38.460 0.012 0.000 1.249 122 Y HN 0.420 nan 8.280 nan 0.000 0.468 123 P HA 0.347 nan 4.420 nan 0.000 0.290 123 P C -1.033 176.327 177.300 0.101 0.000 1.276 123 P CA -0.305 62.860 63.100 0.109 0.000 0.808 123 P CB 1.158 32.915 31.700 0.096 0.000 0.966 124 L N 2.607 123.884 121.223 0.091 0.000 2.277 124 L HA 0.610 4.950 4.340 -0.000 0.000 0.284 124 L C 0.278 177.137 176.870 -0.019 0.000 1.028 124 L CA -0.530 54.341 54.840 0.051 0.000 0.835 124 L CB 0.967 43.068 42.059 0.070 0.000 1.215 124 L HN 0.373 nan 8.230 nan 0.000 0.425 125 A N 6.112 128.908 122.820 -0.039 0.000 2.317 125 A HA 0.821 5.141 4.320 -0.000 0.000 0.327 125 A C -2.398 175.132 177.584 -0.090 0.000 1.178 125 A CA -1.511 50.458 52.037 -0.112 0.000 0.817 125 A CB 0.638 19.613 19.000 -0.042 0.000 1.189 125 A HN 0.418 nan 8.150 nan 0.000 0.489 126 P HA 0.196 nan 4.420 nan 0.000 0.267 126 P C 0.035 177.335 177.300 0.000 0.000 1.200 126 P CA 0.082 63.131 63.100 -0.085 0.000 0.772 126 P CB 0.473 32.106 31.700 -0.112 0.000 0.855 127 V N 2.633 122.553 119.914 0.009 0.000 3.185 127 V HA -0.059 4.061 4.120 -0.000 0.000 0.305 127 V C 2.330 178.454 176.094 0.051 0.000 1.090 127 V CA -0.346 61.970 62.300 0.027 0.000 1.107 127 V CB -0.198 31.634 31.823 0.016 0.000 1.061 127 V HN 0.993 nan 8.190 nan 0.000 0.480 128 C N 2.748 122.077 119.300 0.048 0.000 2.271 128 C HA -0.192 4.268 4.460 -0.000 0.000 0.269 128 C C 2.140 177.158 174.990 0.047 0.000 1.131 128 C CA 1.686 60.734 59.018 0.050 0.000 1.794 128 C CB -1.599 26.162 27.740 0.035 0.000 1.930 128 C HN 1.192 nan 8.230 nan 0.000 0.417 129 G N 1.900 110.721 108.800 0.034 0.000 3.180 129 G HA2 0.336 4.296 3.960 -0.000 0.000 0.252 129 G HA3 0.336 4.296 3.960 -0.000 0.000 0.252 129 G C -0.273 174.647 174.900 0.033 0.000 0.871 129 G CA 0.198 45.316 45.100 0.030 0.000 1.979 129 G HN 0.819 nan 8.290 nan 0.000 0.624 134 T N -0.641 113.939 114.554 0.044 0.000 2.631 134 T HA 0.622 4.972 4.350 -0.000 0.000 0.217 134 T C 1.652 176.365 174.700 0.021 0.000 0.958 134 T CA 1.331 63.448 62.100 0.028 0.000 1.308 134 T CB 0.323 69.206 68.868 0.025 0.000 1.866 134 T HN 0.742 nan 8.240 nan 0.000 0.429 135 G N 1.123 109.933 108.800 0.017 0.000 3.159 135 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.338 135 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.338 135 G C 1.118 176.024 174.900 0.010 0.000 1.618 135 G CA 2.643 47.751 45.100 0.013 0.000 1.726 135 G HN 1.142 nan 8.290 nan 0.000 0.932 136 S N -1.640 114.066 115.700 0.011 0.000 4.167 136 S HA 0.489 4.959 4.470 -0.000 0.000 0.168 136 S C 0.736 175.342 174.600 0.009 0.000 1.032 136 S CA 0.610 58.814 58.200 0.007 0.000 1.146 136 S CB 0.144 63.347 63.200 0.004 0.000 1.888 136 S HN 1.445 nan 8.310 nan 0.000 0.844 137 S N 0.915 116.617 115.700 0.004 0.000 2.713 137 S HA 0.776 5.246 4.470 -0.000 0.000 0.277 137 S C -0.571 174.034 174.600 0.010 0.000 1.168 137 S CA -0.573 57.629 58.200 0.003 0.000 0.994 137 S CB 1.056 64.248 63.200 -0.013 0.000 1.054 137 S HN 0.290 nan 8.310 nan 0.000 0.555 138 V N 1.594 121.514 119.914 0.010 0.000 2.540 138 V HA 0.530 4.650 4.120 -0.000 0.000 0.302 138 V C -0.064 176.002 176.094 -0.048 0.000 1.035 138 V CA -0.618 61.690 62.300 0.013 0.000 0.873 138 V CB 1.845 33.720 31.823 0.087 0.000 0.992 138 V HN 1.151 nan 8.190 nan 0.000 0.428 139 T N 4.826 119.341 114.554 -0.064 0.000 2.928 139 T HA 0.916 5.266 4.350 -0.000 0.000 0.284 139 T C -0.533 174.066 174.700 -0.169 0.000 1.008 139 T CA -0.535 61.501 62.100 -0.106 0.000 1.057 139 T CB 1.592 70.427 68.868 -0.054 0.000 1.018 139 T HN 0.615 nan 8.240 nan 0.000 0.493 140 L N -1.481 119.622 121.223 -0.201 0.000 3.133 140 L HA 0.954 5.294 4.340 -0.000 0.000 0.289 140 L C -0.246 176.562 176.870 -0.104 0.000 1.012 140 L CA -1.022 53.690 54.840 -0.213 0.000 1.001 140 L CB 0.783 42.589 42.059 -0.421 0.000 1.580 140 L HN 1.073 nan 8.230 nan 0.000 0.373 141 G N -1.869 106.962 108.800 0.052 0.000 2.561 141 G HA2 0.578 4.538 3.960 -0.000 0.000 0.310 141 G HA3 0.578 4.538 3.960 -0.000 0.000 0.310 141 G C -2.158 172.989 174.900 0.412 0.000 1.292 141 G CA -0.321 44.964 45.100 0.309 0.000 0.811 141 G HN 0.754 nan 8.290 nan 0.000 0.482 142 C N -0.135 119.374 119.300 0.349 0.000 2.446 142 C HA 0.683 5.143 4.460 -0.000 0.000 0.329 142 C C -0.768 174.290 174.990 0.113 0.000 1.166 142 C CA -0.560 58.536 59.018 0.130 0.000 1.341 142 C CB 0.273 27.942 27.740 -0.118 0.000 1.970 142 C HN 0.722 nan 8.230 nan 0.000 0.452 143 L N 6.297 127.587 121.223 0.113 0.000 2.276 143 L HA 0.623 4.963 4.340 -0.000 0.000 0.286 143 L C -0.493 176.438 176.870 0.101 0.000 1.024 143 L CA 0.203 55.128 54.840 0.141 0.000 0.826 143 L CB 1.215 43.397 42.059 0.204 0.000 1.211 143 L HN 0.491 nan 8.230 nan 0.000 0.422 144 V N 6.031 125.996 119.914 0.085 0.000 2.288 144 V HA 0.391 4.511 4.120 -0.000 0.000 0.266 144 V C 0.394 176.614 176.094 0.210 0.000 1.048 144 V CA -0.615 61.711 62.300 0.044 0.000 0.842 144 V CB 0.538 32.332 31.823 -0.049 0.000 1.064 144 V HN 0.681 nan 8.190 nan 0.000 0.472 145 K N 2.488 122.984 120.400 0.159 0.000 2.168 145 K HA 0.628 4.948 4.320 -0.000 0.000 0.239 145 K C 0.996 177.721 176.600 0.209 0.000 0.999 145 K CA 0.101 56.513 56.287 0.210 0.000 0.900 145 K CB 1.492 34.146 32.500 0.257 0.000 1.111 145 K HN 0.834 nan 8.250 nan 0.000 0.452 146 G N 1.928 110.825 108.800 0.161 0.000 2.323 146 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.292 146 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.292 146 G C -0.778 174.231 174.900 0.182 0.000 1.040 146 G CA 1.196 46.372 45.100 0.127 0.000 0.942 146 G HN 0.579 nan 8.290 nan 0.000 0.506 147 Y N -2.493 117.849 120.300 0.069 0.000 2.576 147 Y HA 0.860 5.410 4.550 -0.000 0.000 0.346 147 Y C -0.819 175.249 175.900 0.280 0.000 1.018 147 Y CA -3.315 54.817 58.100 0.053 0.000 1.050 147 Y CB 1.475 39.806 38.460 -0.215 0.000 1.280 147 Y HN 0.352 nan 8.280 nan 0.000 0.474 148 F N 4.104 124.248 119.950 0.322 0.000 2.596 148 F HA 0.745 5.272 4.527 -0.000 0.000 0.311 148 F C -3.043 173.027 175.800 0.450 0.000 1.116 148 F CA -2.380 55.842 58.000 0.370 0.000 0.957 148 F CB 2.701 41.809 39.000 0.179 0.000 1.250 148 F HN 0.437 nan 8.300 nan 0.000 0.444 149 P HA 0.216 nan 4.420 nan 0.000 0.285 149 P C -1.039 176.138 177.300 -0.204 0.000 1.280 149 P CA -0.416 62.128 63.100 -0.927 0.000 0.862 149 P CB 1.437 32.610 31.700 -0.878 0.000 1.153 150 E N 1.434 121.389 120.200 -0.408 0.000 2.413 150 E HA 0.102 4.452 4.350 -0.000 0.000 0.263 150 E C -1.753 174.768 176.600 -0.131 0.000 1.015 150 E CA -0.812 55.400 56.400 -0.313 0.000 0.916 150 E CB 0.037 29.374 29.700 -0.605 0.000 0.947 150 E HN 0.389 nan 8.360 nan 0.000 0.440 151 P HA 0.238 nan 4.420 nan 0.000 0.284 151 P C -0.746 176.561 177.300 0.012 0.000 1.258 151 P CA -0.413 62.672 63.100 -0.024 0.000 0.824 151 P CB 1.315 32.999 31.700 -0.028 0.000 1.038 152 V N 1.597 121.471 119.914 -0.067 0.000 2.914 152 V HA 0.615 4.735 4.120 -0.000 0.000 0.314 152 V C -0.119 175.904 176.094 -0.119 0.000 1.084 152 V CA -0.394 61.802 62.300 -0.173 0.000 0.963 152 V CB 2.421 33.913 31.823 -0.552 0.000 1.025 152 V HN 0.877 nan 8.190 nan 0.000 0.432 153 T N 3.051 117.535 114.554 -0.118 0.000 2.847 153 T HA 0.704 5.054 4.350 -0.000 0.000 0.291 153 T C -0.902 173.728 174.700 -0.116 0.000 0.998 153 T CA -0.386 61.662 62.100 -0.088 0.000 0.967 153 T CB 1.158 69.989 68.868 -0.061 0.000 0.954 153 T HN 0.539 nan 8.240 nan 0.000 0.441 163 S N -0.944 114.800 115.700 0.073 0.000 3.476 163 S HA -0.189 4.281 4.470 -0.000 0.000 0.309 163 S C 1.315 175.939 174.600 0.041 0.000 1.222 163 S CA 1.966 60.188 58.200 0.037 0.000 0.922 163 S CB -1.423 61.794 63.200 0.029 0.000 1.023 163 S HN 1.077 nan 8.310 nan 0.000 0.591 164 G N 0.071 108.910 108.800 0.066 0.000 2.424 164 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.207 164 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.207 164 G C 1.071 176.008 174.900 0.062 0.000 1.061 164 G CA 0.790 45.925 45.100 0.059 0.000 0.657 164 G HN 1.608 nan 8.290 nan 0.000 0.508 165 S N 0.225 115.960 115.700 0.058 0.000 2.383 165 S HA 0.131 4.601 4.470 -0.000 0.000 0.229 165 S C 1.336 175.969 174.600 0.055 0.000 1.030 165 S CA 1.286 59.516 58.200 0.049 0.000 1.002 165 S CB -0.083 63.144 63.200 0.045 0.000 0.829 165 S HN 0.883 nan 8.310 nan 0.000 0.467 166 L N 2.891 124.166 121.223 0.087 0.000 2.448 166 L HA 0.394 4.734 4.340 -0.000 0.000 0.278 166 L C 1.084 177.995 176.870 0.069 0.000 1.201 166 L CA 0.293 55.174 54.840 0.068 0.000 1.036 166 L CB -0.130 41.983 42.059 0.090 0.000 1.325 166 L HN 0.473 nan 8.230 nan 0.000 0.441 167 S N 1.762 117.481 115.700 0.030 0.000 2.545 167 S HA 0.051 4.521 4.470 -0.000 0.000 0.232 167 S C 1.045 175.637 174.600 -0.013 0.000 1.070 167 S CA 0.386 58.601 58.200 0.024 0.000 0.923 167 S CB 0.302 63.516 63.200 0.023 0.000 0.806 167 S HN 0.660 nan 8.310 nan 0.000 0.506 168 S N 0.279 115.960 115.700 -0.032 0.000 2.600 168 S HA 0.558 5.028 4.470 -0.000 0.000 0.265 168 S C 0.614 175.153 174.600 -0.102 0.000 1.325 168 S CA 0.647 58.813 58.200 -0.056 0.000 1.002 168 S CB 0.012 63.183 63.200 -0.048 0.000 0.921 168 S HN 1.491 nan 8.310 nan 0.000 0.554 172 H N 0.328 119.376 119.070 -0.038 0.000 3.059 172 H HA 0.573 5.129 4.556 -0.000 0.000 0.302 172 H C -0.749 174.468 175.328 -0.186 0.000 1.264 172 H CA -0.076 55.854 56.048 -0.197 0.000 1.615 172 H CB 1.473 31.092 29.762 -0.238 0.000 1.795 172 H HN 0.945 nan 8.280 nan 0.000 0.556 173 T N 4.213 118.750 114.554 -0.029 0.000 2.749 173 T HA 0.287 4.637 4.350 -0.000 0.000 0.295 173 T C 0.567 175.181 174.700 -0.144 0.000 0.936 173 T CA -0.287 61.842 62.100 0.048 0.000 1.060 173 T CB 0.145 69.056 68.868 0.072 0.000 0.904 173 T HN 0.116 nan 8.240 nan 0.000 0.500 174 F N 3.979 123.989 119.950 0.100 0.000 2.389 174 F HA 0.346 4.873 4.527 -0.000 0.000 0.337 174 F C -1.551 174.284 175.800 0.059 0.000 1.112 174 F CA -2.555 55.482 58.000 0.062 0.000 1.192 174 F CB 0.087 39.121 39.000 0.058 0.000 1.185 174 F HN 0.348 nan 8.300 nan 0.000 0.552 175 P HA 0.028 nan 4.420 nan 0.000 0.258 175 P C -0.757 176.640 177.300 0.163 0.000 1.187 175 P CA -0.168 63.014 63.100 0.137 0.000 0.767 175 P CB -0.017 31.748 31.700 0.109 0.000 0.770 176 A N 4.703 127.607 122.820 0.140 0.000 2.540 176 A HA 0.228 4.547 4.320 -0.000 0.000 0.264 176 A C 0.759 178.453 177.584 0.184 0.000 1.080 176 A CA -0.251 51.880 52.037 0.157 0.000 0.776 176 A CB -0.779 18.285 19.000 0.106 0.000 1.011 176 A HN 0.462 nan 8.150 nan 0.000 0.514 177 V N 1.680 121.690 119.914 0.160 0.000 3.185 177 V HA 0.389 4.509 4.120 -0.000 0.000 0.305 177 V C 0.391 176.566 176.094 0.135 0.000 1.090 177 V CA -0.806 61.577 62.300 0.138 0.000 1.107 177 V CB 0.763 32.630 31.823 0.073 0.000 1.061 177 V HN 0.770 nan 8.190 nan 0.000 0.480 178 L N 1.780 123.022 121.223 0.032 0.000 2.283 178 L HA 0.419 4.759 4.340 -0.000 0.000 0.281 178 L C 0.510 177.291 176.870 -0.149 0.000 1.033 178 L CA 0.550 55.276 54.840 -0.189 0.000 0.848 178 L CB 0.779 42.676 42.059 -0.269 0.000 1.226 178 L HN 0.862 nan 8.230 nan 0.000 0.429 179 Q N 1.276 120.997 119.800 -0.131 0.000 1.608 179 Q HA 0.259 4.599 4.340 -0.000 0.000 0.634 179 Q C -0.107 175.831 176.000 -0.104 0.000 0.919 179 Q CA 0.194 55.944 55.803 -0.088 0.000 0.853 179 Q CB 0.227 28.931 28.738 -0.056 0.000 1.994 179 Q HN 0.642 nan 8.270 nan 0.000 0.325 180 S N 1.228 116.874 115.700 -0.090 0.000 2.473 180 S HA 0.075 4.545 4.470 -0.000 0.000 0.312 180 S C -1.006 173.520 174.600 -0.124 0.000 1.087 180 S CA -0.086 58.059 58.200 -0.092 0.000 1.077 180 S CB -0.113 63.048 63.200 -0.065 0.000 1.065 180 S HN 0.449 nan 8.310 nan 0.000 0.510 181 D N 0.831 121.134 120.400 -0.161 0.000 3.028 181 D HA -0.183 4.457 4.640 -0.000 0.000 0.211 181 D C -0.185 175.984 176.300 -0.219 0.000 1.136 181 D CA 1.338 55.210 54.000 -0.214 0.000 0.987 181 D CB -0.795 39.876 40.800 -0.214 0.000 1.128 181 D HN 0.428 nan 8.370 nan 0.000 0.406 182 L N -0.799 120.302 121.223 -0.203 0.000 2.350 182 L HA 0.490 4.830 4.340 -0.000 0.000 0.260 182 L C -0.180 176.475 176.870 -0.358 0.000 1.015 182 L CA -1.111 53.624 54.840 -0.174 0.000 0.821 182 L CB 1.231 43.265 42.059 -0.042 0.000 1.370 182 L HN -0.261 nan 8.230 nan 0.000 0.416 183 Y N -0.306 119.817 120.300 -0.295 0.000 2.299 183 Y HA 0.365 4.915 4.550 -0.000 0.000 0.326 183 Y C 0.431 176.048 175.900 -0.471 0.000 1.164 183 Y CA -0.224 57.555 58.100 -0.534 0.000 1.234 183 Y CB 1.586 39.370 38.460 -1.126 0.000 1.219 183 Y HN 0.354 nan 8.280 nan 0.000 0.497 184 T N 5.077 119.617 114.554 -0.023 0.000 2.864 184 T HA 0.340 4.690 4.350 -0.000 0.000 0.310 184 T C -1.131 173.668 174.700 0.165 0.000 1.040 184 T CA -0.533 61.619 62.100 0.088 0.000 0.977 184 T CB 0.159 69.070 68.868 0.072 0.000 0.976 184 T HN 0.377 nan 8.240 nan 0.000 0.459 185 L N 3.288 124.694 121.223 0.305 0.000 2.289 185 L HA 0.793 5.133 4.340 -0.000 0.000 0.285 185 L C 0.058 177.052 176.870 0.208 0.000 1.049 185 L CA 0.248 55.255 54.840 0.277 0.000 0.804 185 L CB 1.534 43.786 42.059 0.323 0.000 1.195 185 L HN 0.514 nan 8.230 nan 0.000 0.428 186 S N 2.653 118.475 115.700 0.203 0.000 2.689 186 S HA 0.874 5.344 4.470 -0.000 0.000 0.306 186 S C -1.015 173.772 174.600 0.312 0.000 1.104 186 S CA -0.413 57.903 58.200 0.195 0.000 0.973 186 S CB 1.403 64.665 63.200 0.103 0.000 1.121 186 S HN 0.855 nan 8.310 nan 0.000 0.523 187 S N 0.626 116.533 115.700 0.346 0.000 2.542 187 S HA 0.598 5.068 4.470 -0.000 0.000 0.276 187 S C -1.332 173.574 174.600 0.510 0.000 1.148 187 S CA -0.502 57.991 58.200 0.487 0.000 0.886 187 S CB 1.024 64.477 63.200 0.422 0.000 1.109 187 S HN 1.008 nan 8.310 nan 0.000 0.458 188 S N 2.167 118.159 115.700 0.487 0.000 2.638 188 S HA 0.939 5.409 4.470 -0.000 0.000 0.302 188 S C -1.088 173.501 174.600 -0.020 0.000 1.096 188 S CA -0.695 57.662 58.200 0.263 0.000 0.953 188 S CB 1.662 65.008 63.200 0.243 0.000 1.107 188 S HN 0.756 nan 8.310 nan 0.000 0.503 189 V N 1.022 120.750 119.914 -0.311 0.000 2.841 189 V HA 0.631 4.751 4.120 -0.000 0.000 0.310 189 V C -0.826 175.066 176.094 -0.336 0.000 1.090 189 V CA -0.619 61.370 62.300 -0.518 0.000 0.930 189 V CB 2.581 33.773 31.823 -1.050 0.000 1.014 189 V HN 1.104 nan 8.190 nan 0.000 0.425 190 T N 2.831 117.226 114.554 -0.266 0.000 3.060 190 T HA 0.407 4.757 4.350 -0.000 0.000 0.367 190 T C -0.158 174.455 174.700 -0.144 0.000 1.229 190 T CA -0.238 61.759 62.100 -0.171 0.000 1.104 190 T CB 1.123 69.920 68.868 -0.119 0.000 1.083 190 T HN 0.343 nan 8.240 nan 0.000 0.524 191 V N 3.458 123.296 119.914 -0.126 0.000 3.566 191 V HA 0.201 4.321 4.120 -0.000 0.000 0.301 191 V C 0.935 177.022 176.094 -0.012 0.000 1.105 191 V CA -0.024 62.243 62.300 -0.054 0.000 1.142 191 V CB 0.832 32.656 31.823 0.002 0.000 1.107 191 V HN 0.988 nan 8.190 nan 0.000 0.481 192 T N 1.473 116.033 114.554 0.009 0.000 2.851 192 T HA 0.153 4.503 4.350 -0.000 0.000 0.298 192 T C 1.366 176.090 174.700 0.040 0.000 0.977 192 T CA 0.226 62.335 62.100 0.015 0.000 1.126 192 T CB 0.894 69.767 68.868 0.009 0.000 0.916 192 T HN 0.998 nan 8.240 nan 0.000 0.529 193 S N 1.870 117.592 115.700 0.036 0.000 2.448 193 S HA -0.208 4.262 4.470 -0.000 0.000 0.250 193 S C 1.096 175.727 174.600 0.052 0.000 1.088 193 S CA 1.429 59.659 58.200 0.050 0.000 1.058 193 S CB -0.405 62.815 63.200 0.032 0.000 0.873 193 S HN 0.706 nan 8.310 nan 0.000 0.473 194 S N -0.550 115.167 115.700 0.029 0.000 2.216 194 S HA 0.558 5.028 4.470 -0.000 0.000 0.156 194 S C 0.090 174.689 174.600 -0.002 0.000 1.665 194 S CA -0.082 58.124 58.200 0.011 0.000 1.262 194 S CB 1.017 64.208 63.200 -0.015 0.000 1.207 194 S HN 0.510 nan 8.310 nan 0.000 0.427 195 T N 1.508 116.077 114.554 0.026 0.000 3.051 195 T HA 0.082 4.432 4.350 -0.000 0.000 0.254 195 T C 1.040 175.760 174.700 0.033 0.000 0.916 195 T CA 0.238 62.348 62.100 0.017 0.000 0.894 195 T CB -0.370 68.518 68.868 0.032 0.000 1.251 195 T HN 0.645 nan 8.240 nan 0.000 0.517 196 W N 3.756 125.046 121.300 -0.017 0.000 2.408 196 W HA 0.163 4.823 4.660 -0.000 0.000 0.311 196 W C -1.494 175.028 176.519 0.004 0.000 1.190 196 W CA 1.573 58.913 57.345 -0.009 0.000 1.321 196 W CB -1.316 28.133 29.460 -0.018 0.000 1.143 196 W HN 0.226 nan 8.180 nan 0.000 0.501 197 P HA -0.144 nan 4.420 nan 0.000 0.215 197 P C 0.958 177.925 177.300 -0.555 0.000 1.157 197 P CA 2.370 64.781 63.100 -1.148 0.000 0.874 197 P CB -0.569 30.699 31.700 -0.720 0.000 0.790 204 S N -0.453 115.283 115.700 0.059 0.000 2.658 204 S HA 0.576 5.046 4.470 -0.000 0.000 0.312 204 S C -2.098 172.631 174.600 0.216 0.000 1.006 204 S CA -0.516 57.761 58.200 0.128 0.000 0.855 204 S CB 0.942 64.199 63.200 0.096 0.000 1.053 204 S HN 0.296 nan 8.310 nan 0.000 0.455 205 I N 3.612 124.377 120.570 0.325 0.000 2.548 205 I HA 0.476 4.646 4.170 -0.000 0.000 0.287 205 I C -0.078 176.230 176.117 0.318 0.000 1.103 205 I CA 0.026 61.516 61.300 0.316 0.000 1.049 205 I CB 2.490 40.668 38.000 0.297 0.000 1.232 205 I HN 0.578 nan 8.210 nan 0.000 0.429 209 N N 3.463 121.959 118.700 -0.340 0.000 2.372 209 N HA 0.743 5.483 4.740 -0.000 0.000 0.285 209 N C -1.166 174.211 175.510 -0.223 0.000 1.008 209 N CA -0.605 52.324 53.050 -0.202 0.000 0.880 209 N CB 2.232 40.644 38.487 -0.125 0.000 1.239 209 N HN 0.544 nan 8.380 nan 0.000 0.484 210 V N 0.929 120.734 119.914 -0.182 0.000 2.709 210 V HA 0.854 4.974 4.120 -0.000 0.000 0.308 210 V C -0.849 175.166 176.094 -0.132 0.000 1.062 210 V CA -0.658 61.534 62.300 -0.180 0.000 0.901 210 V CB 1.700 33.396 31.823 -0.211 0.000 1.003 210 V HN 0.834 nan 8.190 nan 0.000 0.425 211 A N 2.985 125.734 122.820 -0.118 0.000 2.356 211 A HA 0.744 5.064 4.320 -0.000 0.000 0.310 211 A C -1.247 176.306 177.584 -0.051 0.000 1.075 211 A CA -0.454 51.537 52.037 -0.077 0.000 0.746 211 A CB 0.968 19.928 19.000 -0.065 0.000 1.221 211 A HN 0.964 nan 8.150 nan 0.000 0.443 212 H N 4.534 123.510 119.070 -0.157 0.000 2.697 212 H HA 0.450 5.006 4.556 -0.000 0.000 0.270 212 H C -2.261 173.008 175.328 -0.099 0.000 1.188 212 H CA -2.406 53.541 56.048 -0.167 0.000 1.322 212 H CB 1.322 30.971 29.762 -0.188 0.000 1.405 212 H HN 0.322 nan 8.280 nan 0.000 0.502 213 P HA -0.044 nan 4.420 nan 0.000 0.216 213 P C 1.052 178.212 177.300 -0.233 0.000 1.153 213 P CA 1.191 64.197 63.100 -0.157 0.000 0.844 213 P CB 0.127 31.769 31.700 -0.098 0.000 0.787 214 A N -0.055 122.552 122.820 -0.355 0.000 2.276 214 A HA 0.018 4.338 4.320 -0.000 0.000 0.205 214 A C 1.562 178.945 177.584 -0.335 0.000 1.234 214 A CA 1.519 53.364 52.037 -0.319 0.000 0.797 214 A CB -1.208 17.626 19.000 -0.278 0.000 0.769 214 A HN 0.372 nan 8.150 nan 0.000 0.491 215 S N -3.836 111.646 115.700 -0.364 0.000 2.904 215 S HA 0.218 4.688 4.470 -0.000 0.000 0.260 215 S C 0.558 175.115 174.600 -0.071 0.000 1.000 215 S CA 0.838 58.950 58.200 -0.147 0.000 1.274 215 S CB -0.555 62.636 63.200 -0.016 0.000 1.196 215 S HN 0.873 nan 8.310 nan 0.000 0.678 216 S N 0.702 116.340 115.700 -0.104 0.000 3.270 216 S HA -0.165 4.305 4.470 -0.000 0.000 0.293 216 S C 0.355 174.934 174.600 -0.034 0.000 1.278 216 S CA 1.383 59.547 58.200 -0.061 0.000 1.038 216 S CB -2.489 60.688 63.200 -0.039 0.000 1.218 216 S HN 0.804 nan 8.310 nan 0.000 0.659 217 T N 2.990 117.534 114.554 -0.016 0.000 2.799 217 T HA 0.341 4.691 4.350 -0.000 0.000 0.296 217 T C 0.200 174.890 174.700 -0.016 0.000 0.947 217 T CA 0.229 62.331 62.100 0.005 0.000 1.141 217 T CB 0.512 69.412 68.868 0.053 0.000 0.891 217 T HN 0.263 nan 8.240 nan 0.000 0.533 218 K N 2.490 122.872 120.400 -0.030 0.000 2.426 218 K HA 0.623 4.943 4.320 -0.000 0.000 0.254 218 K C -1.271 175.297 176.600 -0.053 0.000 0.936 218 K CA -0.818 55.441 56.287 -0.046 0.000 0.801 218 K CB 2.232 34.708 32.500 -0.041 0.000 1.139 218 K HN 0.286 nan 8.250 nan 0.000 0.424 219 V N 2.041 121.910 119.914 -0.075 0.000 2.531 219 V HA 0.262 4.382 4.120 -0.000 0.000 0.301 219 V C -0.881 175.163 176.094 -0.084 0.000 1.034 219 V CA -0.969 61.284 62.300 -0.079 0.000 0.865 219 V CB 1.803 33.563 31.823 -0.104 0.000 0.995 219 V HN 0.693 nan 8.190 nan 0.000 0.424 220 D N 3.663 124.027 120.400 -0.059 0.000 2.427 220 D HA 0.437 5.077 4.640 -0.000 0.000 0.226 220 D C -0.339 175.939 176.300 -0.037 0.000 1.076 220 D CA -0.384 53.584 54.000 -0.054 0.000 0.849 220 D CB 2.006 42.789 40.800 -0.029 0.000 1.052 220 D HN 0.397 nan 8.370 nan 0.000 0.515 221 K N 1.825 122.193 120.400 -0.053 0.000 2.358 221 K HA 0.251 4.571 4.320 -0.000 0.000 0.260 221 K C -0.553 176.059 176.600 0.020 0.000 0.956 221 K CA -0.705 55.572 56.287 -0.018 0.000 0.834 221 K CB 1.279 33.758 32.500 -0.036 0.000 1.102 221 K HN 0.028 nan 8.250 nan 0.000 0.431 222 K N 4.570 125.009 120.400 0.066 0.000 2.201 222 K HA 0.254 4.574 4.320 -0.000 0.000 0.278 222 K C -0.133 176.559 176.600 0.155 0.000 1.027 222 K CA -0.695 55.667 56.287 0.124 0.000 0.909 222 K CB 0.584 33.166 32.500 0.136 0.000 1.062 222 K HN 0.482 nan 8.250 nan 0.000 0.465 227 P HA 0.200 nan 4.420 nan 0.000 0.275 227 P C -0.182 177.254 177.300 0.227 0.000 1.228 227 P CA -0.431 62.957 63.100 0.480 0.000 0.786 227 P CB 0.664 32.581 31.700 0.362 0.000 0.927 228 R N 0.000 120.598 120.500 0.164 0.000 2.786 228 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 228 R CA 0.000 56.161 56.100 0.101 0.000 0.921 228 R CB 0.000 30.345 30.300 0.074 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535