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 3mnv_1_C DATA FIRST_RESID -1 DATA SEQUENCE RLDIQLTQSP SSLAMSGGQK VTMRcKSSQS LRNYLAWYQQ KPGQSPKLLV DATA SEQUENCE YFASIRESGV PDRFIGSGSG TDFTLTISSV QAEDLADYFc LQHYNTPWTF DATA SEQUENCE GGGTKLEIKR TVAAPSVFIF PPSDEQLKSG TASVVcLLNN FYPREAKVQW DATA SEQUENCE KVDNALQSGN SQESVTEQDS KDSTYSLSST LTLSKADYEK HKVYAcEVTH DATA SEQUENCE QGLSSPVTKS FNRG 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 R HA 0.000 nan 4.340 nan 0.000 0.208 -1 R C 0.000 176.320 176.300 0.034 0.000 0.893 -1 R CA 0.000 56.119 56.100 0.031 0.000 0.921 -1 R CB 0.000 30.316 30.300 0.027 0.000 0.687 0 L N 1.413 122.658 121.223 0.037 0.000 2.599 0 L HA 0.259 4.599 4.340 0.000 0.000 0.230 0 L C -0.512 176.389 176.870 0.052 0.000 1.141 0 L CA 0.646 55.510 54.840 0.041 0.000 0.877 0 L CB -0.163 41.920 42.059 0.041 0.000 1.009 0 L HN 0.174 nan 8.230 nan 0.000 0.447 1 D N 0.857 121.289 120.400 0.053 0.000 2.493 1 D HA 0.052 4.692 4.640 0.000 0.000 0.240 1 D C 0.505 176.840 176.300 0.059 0.000 1.142 1 D CA 0.476 54.514 54.000 0.063 0.000 0.872 1 D CB 0.526 41.363 40.800 0.061 0.000 1.173 1 D HN 0.142 nan 8.370 nan 0.000 0.467 2 I N 2.183 122.793 120.570 0.067 0.000 2.648 2 I HA -0.049 4.121 4.170 0.000 0.000 0.284 2 I C 0.875 177.018 176.117 0.043 0.000 1.153 2 I CA 0.211 61.541 61.300 0.051 0.000 1.426 2 I CB 0.338 38.369 38.000 0.051 0.000 1.381 2 I HN 0.078 nan 8.210 nan 0.000 0.571 3 Q N 6.483 126.305 119.800 0.036 0.000 2.312 3 Q HA 0.608 4.948 4.340 0.000 0.000 0.263 3 Q C -1.238 174.784 176.000 0.036 0.000 0.995 3 Q CA -0.709 55.118 55.803 0.040 0.000 0.853 3 Q CB 2.689 31.452 28.738 0.041 0.000 1.300 3 Q HN 0.516 nan 8.270 nan 0.000 0.448 4 L N 2.231 123.479 121.223 0.041 0.000 2.325 4 L HA 0.514 4.854 4.340 0.000 0.000 0.281 4 L C -0.544 176.365 176.870 0.066 0.000 1.004 4 L CA -0.665 54.199 54.840 0.041 0.000 0.823 4 L CB 1.820 43.885 42.059 0.010 0.000 1.236 4 L HN 0.578 nan 8.230 nan 0.000 0.415 5 T N 1.987 116.587 114.554 0.076 0.000 2.772 5 T HA 0.323 4.673 4.350 0.000 0.000 0.288 5 T C -0.400 174.371 174.700 0.117 0.000 0.994 5 T CA -0.488 61.665 62.100 0.089 0.000 0.951 5 T CB 1.736 70.650 68.868 0.076 0.000 0.933 5 T HN 0.484 nan 8.240 nan 0.000 0.447 6 Q N 2.499 122.381 119.800 0.137 0.000 2.293 6 Q HA 0.598 4.938 4.340 0.000 0.000 0.261 6 Q C -0.686 175.417 176.000 0.172 0.000 0.960 6 Q CA -0.583 55.333 55.803 0.188 0.000 0.882 6 Q CB 0.924 29.800 28.738 0.231 0.000 1.275 6 Q HN 0.828 nan 8.270 nan 0.000 0.445 7 S N 3.598 119.406 115.700 0.180 0.000 2.546 7 S HA 0.736 5.206 4.470 0.000 0.000 0.274 7 S C -2.836 171.844 174.600 0.134 0.000 1.121 7 S CA -1.349 56.934 58.200 0.138 0.000 0.887 7 S CB 2.049 65.312 63.200 0.106 0.000 1.094 7 S HN 0.490 nan 8.310 nan 0.000 0.474 8 P HA 0.246 nan 4.420 nan 0.000 0.276 8 P C 0.927 178.298 177.300 0.118 0.000 1.261 8 P CA -0.499 62.659 63.100 0.097 0.000 0.800 8 P CB 0.819 32.563 31.700 0.074 0.000 1.066 9 S N -0.556 115.207 115.700 0.106 0.000 2.447 9 S HA 0.010 4.480 4.470 0.000 0.000 0.233 9 S C 0.845 175.517 174.600 0.120 0.000 1.006 9 S CA 0.705 58.974 58.200 0.115 0.000 0.957 9 S CB -0.756 62.499 63.200 0.092 0.000 0.773 9 S HN 0.767 nan 8.310 nan 0.000 0.507 10 S N 0.194 115.958 115.700 0.107 0.000 2.587 10 S HA 0.727 5.197 4.470 0.000 0.000 0.269 10 S C -1.480 173.175 174.600 0.092 0.000 1.154 10 S CA -0.874 57.392 58.200 0.110 0.000 0.824 10 S CB 1.382 64.643 63.200 0.101 0.000 1.118 10 S HN 1.033 nan 8.310 nan 0.000 0.462 11 L N -1.853 119.426 121.223 0.092 0.000 2.710 11 L HA 1.048 5.388 4.340 0.000 0.000 0.260 11 L C -0.973 175.942 176.870 0.075 0.000 0.993 11 L CA -0.948 53.935 54.840 0.071 0.000 0.877 11 L CB 1.248 43.337 42.059 0.050 0.000 1.461 11 L HN 1.300 nan 8.230 nan 0.000 0.413 12 A N 2.932 125.792 122.820 0.067 0.000 2.335 12 A HA 0.960 5.280 4.320 0.000 0.000 0.304 12 A C -0.844 176.769 177.584 0.049 0.000 1.118 12 A CA -0.440 51.642 52.037 0.074 0.000 0.757 12 A CB 1.294 20.354 19.000 0.100 0.000 1.188 12 A HN 0.653 nan 8.150 nan 0.000 0.460 13 M N 1.620 121.240 119.600 0.033 0.000 2.457 13 M HA 0.404 4.884 4.480 0.000 0.000 0.300 13 M C -0.028 176.269 176.300 -0.005 0.000 1.141 13 M CA -0.434 54.870 55.300 0.007 0.000 0.901 13 M CB 1.766 34.356 32.600 -0.016 0.000 1.687 13 M HN 0.646 nan 8.290 nan 0.000 0.449 14 S N 0.923 116.615 115.700 -0.014 0.000 2.584 14 S HA 0.458 4.928 4.470 0.000 0.000 0.270 14 S C 0.748 175.323 174.600 -0.042 0.000 1.346 14 S CA -0.612 57.568 58.200 -0.032 0.000 1.018 14 S CB 0.516 63.698 63.200 -0.029 0.000 0.899 14 S HN 0.860 nan 8.310 nan 0.000 0.542 15 G N -0.297 108.473 108.800 -0.050 0.000 2.484 15 G HA2 0.401 4.361 3.960 0.000 0.000 0.235 15 G HA3 0.401 4.361 3.960 0.000 0.000 0.235 15 G C 1.177 176.046 174.900 -0.052 0.000 1.282 15 G CA -0.090 44.979 45.100 -0.052 0.000 0.857 15 G HN 1.520 nan 8.290 nan 0.000 0.571 16 G N 0.577 109.340 108.800 -0.061 0.000 2.320 16 G HA2 -0.279 3.681 3.960 0.000 0.000 0.242 16 G HA3 -0.279 3.681 3.960 0.000 0.000 0.242 16 G C 0.643 175.503 174.900 -0.067 0.000 1.033 16 G CA 0.684 45.747 45.100 -0.062 0.000 0.620 16 G HN 0.875 nan 8.290 nan 0.000 0.517 17 Q N 0.638 120.401 119.800 -0.062 0.000 2.454 17 Q HA 0.380 4.720 4.340 0.000 0.000 0.247 17 Q C 0.476 176.425 176.000 -0.085 0.000 1.028 17 Q CA 0.271 56.037 55.803 -0.062 0.000 0.910 17 Q CB 0.653 29.362 28.738 -0.048 0.000 1.276 17 Q HN 0.450 nan 8.270 nan 0.000 0.489 18 K N 1.056 121.407 120.400 -0.083 0.000 2.234 18 K HA 0.303 4.623 4.320 0.000 0.000 0.282 18 K C -1.285 175.249 176.600 -0.110 0.000 1.039 18 K CA -0.327 55.897 56.287 -0.105 0.000 0.928 18 K CB 0.766 33.212 32.500 -0.090 0.000 1.039 18 K HN 0.303 nan 8.250 nan 0.000 0.470 19 V N 3.738 123.562 119.914 -0.151 0.000 2.435 19 V HA 0.316 4.436 4.120 0.000 0.000 0.290 19 V C -0.485 175.504 176.094 -0.174 0.000 1.030 19 V CA -0.615 61.592 62.300 -0.156 0.000 0.881 19 V CB 1.800 33.504 31.823 -0.198 0.000 0.983 19 V HN 0.885 nan 8.190 nan 0.000 0.445 20 T N 6.920 121.393 114.554 -0.134 0.000 2.840 20 T HA 0.634 4.984 4.350 0.000 0.000 0.287 20 T C -0.415 174.222 174.700 -0.106 0.000 0.991 20 T CA -0.448 61.574 62.100 -0.130 0.000 0.964 20 T CB 1.049 69.868 68.868 -0.083 0.000 0.954 20 T HN 0.712 nan 8.240 nan 0.000 0.438 21 M N 2.246 121.757 119.600 -0.148 0.000 2.530 21 M HA 0.719 5.199 4.480 0.000 0.000 0.307 21 M C -1.048 175.276 176.300 0.039 0.000 1.161 21 M CA -1.052 54.220 55.300 -0.046 0.000 0.903 21 M CB 2.495 35.077 32.600 -0.030 0.000 1.711 21 M HN 0.233 nan 8.290 nan 0.000 0.451 22 R N 1.028 121.643 120.500 0.193 0.000 2.778 22 R HA 0.790 5.130 4.340 0.000 0.000 0.277 22 R C -1.517 175.030 176.300 0.413 0.000 0.977 22 R CA -0.735 55.539 56.100 0.290 0.000 0.950 22 R CB 2.402 32.802 30.300 0.166 0.000 1.165 22 R HN 0.930 nan 8.270 nan 0.000 0.474 23 c N 1.985 120.843 118.600 0.430 0.000 2.432 23 c HA 0.407 4.977 4.570 0.000 0.000 0.334 23 c C -0.980 173.264 174.090 0.257 0.000 1.155 23 c CA -0.678 55.832 56.329 0.302 0.000 1.335 23 c CB 0.498 43.098 42.510 0.150 0.000 1.964 23 c HN 0.744 nan 8.230 nan 0.000 0.444 24 K N 3.653 124.155 120.400 0.170 0.000 2.274 24 K HA 0.522 4.842 4.320 0.000 0.000 0.262 24 K C -0.312 176.354 176.600 0.110 0.000 0.961 24 K CA -0.002 56.366 56.287 0.135 0.000 0.833 24 K CB 1.919 34.471 32.500 0.087 0.000 1.102 24 K HN 0.635 nan 8.250 nan 0.000 0.436 25 S N 0.665 116.439 115.700 0.123 0.000 2.617 25 S HA 0.103 4.573 4.470 0.000 0.000 0.283 25 S C 1.052 175.675 174.600 0.039 0.000 1.189 25 S CA -0.618 57.627 58.200 0.075 0.000 1.036 25 S CB 1.076 64.335 63.200 0.098 0.000 1.014 25 S HN 0.657 nan 8.310 nan 0.000 0.522 26 S N 2.358 118.071 115.700 0.022 0.000 2.593 26 S HA 0.189 4.659 4.470 0.000 0.000 0.217 26 S C 0.299 174.897 174.600 -0.004 0.000 0.966 26 S CA -0.100 58.108 58.200 0.013 0.000 0.914 26 S CB -0.341 62.870 63.200 0.020 0.000 0.776 26 S HN 0.786 nan 8.310 nan 0.000 0.523 27 Q N 0.294 120.080 119.800 -0.023 0.000 2.479 27 Q HA 0.405 4.745 4.340 0.000 0.000 0.276 27 Q C -1.250 174.674 176.000 -0.127 0.000 0.989 27 Q CA -0.474 55.292 55.803 -0.062 0.000 0.864 27 Q CB 1.527 30.237 28.738 -0.047 0.000 1.444 27 Q HN 0.156 nan 8.270 nan 0.000 0.388 28 S N 2.814 118.411 115.700 -0.171 0.000 2.552 28 S HA 0.213 4.683 4.470 0.000 0.000 0.289 28 S C 0.311 174.611 174.600 -0.499 0.000 1.304 28 S CA 0.128 58.193 58.200 -0.225 0.000 1.063 28 S CB 0.039 63.122 63.200 -0.196 0.000 0.848 28 S HN 0.490 nan 8.310 nan 0.000 0.499 29 L N 3.773 124.799 121.223 -0.330 0.000 2.674 29 L HA 0.520 4.860 4.340 0.000 0.000 0.182 29 L C 0.952 177.625 176.870 -0.328 0.000 1.867 29 L CA -1.317 53.221 54.840 -0.504 0.000 2.994 29 L CB -0.400 41.547 42.059 -0.187 0.000 2.945 29 L HN 0.601 nan 8.230 nan 0.000 0.729 30 R N 1.540 122.032 120.500 -0.015 0.000 2.771 30 R HA -0.181 4.159 4.340 0.000 0.000 0.234 30 R C -0.539 175.846 176.300 0.140 0.000 0.896 30 R CA 0.437 56.544 56.100 0.012 0.000 0.973 30 R CB -0.615 29.575 30.300 -0.184 0.000 0.913 30 R HN 0.474 nan 8.270 nan 0.000 0.395 31 N N 2.306 121.135 118.700 0.214 0.000 2.434 31 N HA 0.040 4.780 4.740 0.000 0.000 0.272 31 N C -0.782 174.918 175.510 0.317 0.000 1.040 31 N CA -0.115 53.073 53.050 0.231 0.000 0.956 31 N CB 0.719 39.394 38.487 0.313 0.000 1.108 31 N HN 0.347 nan 8.380 nan 0.000 0.481 32 Y N 2.384 122.598 120.300 -0.143 0.000 2.623 32 Y HA 0.291 4.841 4.550 0.000 0.000 0.341 32 Y C 0.122 175.575 175.900 -0.746 0.000 1.292 32 Y CA -0.371 57.399 58.100 -0.551 0.000 1.840 32 Y CB -0.482 37.581 38.460 -0.662 0.000 1.865 32 Y HN 0.358 nan 8.280 nan 0.000 0.440 33 L N 1.165 122.200 121.223 -0.313 0.000 2.464 33 L HA 0.909 5.249 4.340 0.000 0.000 0.266 33 L C -1.089 175.640 176.870 -0.234 0.000 0.965 33 L CA -0.519 54.067 54.840 -0.423 0.000 0.833 33 L CB 1.634 43.169 42.059 -0.873 0.000 1.296 33 L HN 0.261 nan 8.230 nan 0.000 0.405 34 A N 3.291 125.966 122.820 -0.242 0.000 2.384 34 A HA 0.814 5.134 4.320 0.000 0.000 0.312 34 A C -2.145 175.198 177.584 -0.401 0.000 1.113 34 A CA -0.457 51.432 52.037 -0.246 0.000 0.779 34 A CB 0.979 19.834 19.000 -0.241 0.000 1.307 34 A HN 0.720 nan 8.150 nan 0.000 0.436 35 W N -0.051 121.022 121.300 -0.378 0.000 2.666 35 W HA 0.670 5.330 4.660 -0.000 0.000 0.334 35 W C -1.069 175.050 176.519 -0.666 0.000 1.051 35 W CA 0.113 57.272 57.345 -0.309 0.000 1.224 35 W CB 1.478 30.860 29.460 -0.131 0.000 1.405 35 W HN 0.619 nan 8.180 nan 0.000 0.513 36 Y N 0.833 121.050 120.300 -0.139 0.000 2.524 36 Y HA 0.375 4.925 4.550 0.000 0.000 0.344 36 Y C -0.082 175.581 175.900 -0.394 0.000 1.012 36 Y CA -1.375 56.484 58.100 -0.401 0.000 1.068 36 Y CB 2.022 39.998 38.460 -0.807 0.000 1.249 36 Y HN 0.286 nan 8.280 nan 0.000 0.468 37 Q N 2.418 122.092 119.800 -0.211 0.000 2.322 37 Q HA 0.337 4.677 4.340 0.000 0.000 0.265 37 Q C -1.486 174.349 176.000 -0.275 0.000 0.985 37 Q CA -0.830 54.721 55.803 -0.419 0.000 0.849 37 Q CB 1.601 30.089 28.738 -0.416 0.000 1.274 37 Q HN 0.786 nan 8.270 nan 0.000 0.449 38 Q N 4.002 123.651 119.800 -0.251 0.000 2.381 38 Q HA 0.309 4.649 4.340 0.000 0.000 0.263 38 Q C -1.234 174.708 176.000 -0.097 0.000 1.030 38 Q CA -0.448 55.316 55.803 -0.065 0.000 0.772 38 Q CB 1.155 29.972 28.738 0.131 0.000 1.232 38 Q HN 0.501 nan 8.270 nan 0.000 0.476 39 K N 3.853 124.202 120.400 -0.085 0.000 2.202 39 K HA 0.310 4.630 4.320 0.000 0.000 0.264 39 K C -2.276 174.312 176.600 -0.021 0.000 1.010 39 K CA -1.718 54.535 56.287 -0.057 0.000 0.940 39 K CB 0.503 32.976 32.500 -0.045 0.000 0.983 39 K HN 0.455 nan 8.250 nan 0.000 0.475 40 P HA -0.094 nan 4.420 nan 0.000 0.262 40 P C 0.527 177.828 177.300 0.002 0.000 1.182 40 P CA 0.710 63.813 63.100 0.006 0.000 0.761 40 P CB 0.403 32.111 31.700 0.013 0.000 0.795 41 G N 1.847 110.649 108.800 0.003 0.000 2.196 41 G HA2 -0.256 3.704 3.960 0.000 0.000 0.268 41 G HA3 -0.256 3.704 3.960 0.000 0.000 0.268 41 G C 0.108 175.005 174.900 -0.005 0.000 0.975 41 G CA 0.146 45.246 45.100 -0.001 0.000 0.648 41 G HN 0.639 nan 8.290 nan 0.000 0.538 42 Q N -0.123 119.674 119.800 -0.005 0.000 2.333 42 Q HA 0.654 4.994 4.340 0.000 0.000 0.266 42 Q C 0.340 176.340 176.000 -0.001 0.000 1.053 42 Q CA -0.218 55.581 55.803 -0.006 0.000 0.890 42 Q CB 1.587 30.318 28.738 -0.012 0.000 1.337 42 Q HN 0.458 nan 8.270 nan 0.000 0.474 43 S N 0.274 115.974 115.700 0.000 0.000 2.652 43 S HA 0.490 4.960 4.470 0.000 0.000 0.270 43 S C -2.425 172.191 174.600 0.026 0.000 1.243 43 S CA -1.276 56.930 58.200 0.010 0.000 0.999 43 S CB 0.236 63.437 63.200 0.002 0.000 0.973 43 S HN 0.297 nan 8.310 nan 0.000 0.544 44 P HA 0.273 nan 4.420 nan 0.000 0.271 44 P C -0.784 176.567 177.300 0.084 0.000 1.218 44 P CA -0.364 62.783 63.100 0.078 0.000 0.780 44 P CB 0.395 32.165 31.700 0.117 0.000 0.901 45 K N 2.951 123.412 120.400 0.102 0.000 2.426 45 K HA 0.338 4.658 4.320 0.000 0.000 0.254 45 K C -1.058 175.609 176.600 0.112 0.000 0.936 45 K CA -1.010 55.329 56.287 0.087 0.000 0.801 45 K CB 1.245 33.731 32.500 -0.024 0.000 1.139 45 K HN 0.287 nan 8.250 nan 0.000 0.424 46 L N 5.632 126.911 121.223 0.093 0.000 2.513 46 L HA 0.068 4.408 4.340 0.000 0.000 0.272 46 L C 0.263 177.012 176.870 -0.202 0.000 1.187 46 L CA 0.654 55.384 54.840 -0.184 0.000 0.895 46 L CB 0.313 42.304 42.059 -0.114 0.000 1.147 46 L HN 0.856 nan 8.230 nan 0.000 0.483 47 L N 4.774 125.834 121.223 -0.270 0.000 2.445 47 L HA 0.310 4.650 4.340 0.000 0.000 0.207 47 L C -0.337 176.477 176.870 -0.092 0.000 1.053 47 L CA 0.041 54.763 54.840 -0.196 0.000 0.841 47 L CB 0.311 42.241 42.059 -0.214 0.000 1.074 47 L HN 0.422 nan 8.230 nan 0.000 0.479 48 V N -0.514 119.358 119.914 -0.069 0.000 2.817 48 V HA 0.291 4.411 4.120 0.000 0.000 0.303 48 V C -1.414 174.676 176.094 -0.007 0.000 1.151 48 V CA -0.853 61.440 62.300 -0.013 0.000 0.929 48 V CB 1.765 33.633 31.823 0.076 0.000 1.030 48 V HN 0.197 nan 8.190 nan 0.000 0.427 49 Y N 1.378 121.589 120.300 -0.147 0.000 2.630 49 Y HA 0.866 5.416 4.550 -0.000 0.000 0.337 49 Y C -0.021 175.814 175.900 -0.109 0.000 1.051 49 Y CA -1.913 56.031 58.100 -0.260 0.000 1.121 49 Y CB 0.728 38.881 38.460 -0.513 0.000 1.299 49 Y HN 0.404 nan 8.280 nan 0.000 0.498 50 F N 0.708 120.744 119.950 0.144 0.000 3.056 50 F HA -0.242 4.285 4.527 0.000 0.000 0.266 50 F C 1.321 177.136 175.800 0.025 0.000 0.957 50 F CA 1.136 59.181 58.000 0.076 0.000 0.894 50 F CB -1.964 37.083 39.000 0.077 0.000 0.832 50 F HN 1.208 nan 8.300 nan 0.000 0.745 51 A N -1.883 121.031 122.820 0.157 0.000 3.275 51 A HA -0.372 3.948 4.320 0.000 0.000 0.241 51 A C 1.777 179.488 177.584 0.212 0.000 0.607 51 A CA 2.621 54.774 52.037 0.194 0.000 1.181 51 A CB -1.969 17.215 19.000 0.307 0.000 1.304 51 A HN 1.676 nan 8.150 nan 0.000 0.682 52 S N -1.644 114.123 115.700 0.111 0.000 2.787 52 S HA 0.586 5.056 4.470 0.000 0.000 0.255 52 S C 0.130 174.699 174.600 -0.053 0.000 1.051 52 S CA 0.373 58.606 58.200 0.055 0.000 1.124 52 S CB -0.076 63.169 63.200 0.075 0.000 1.104 52 S HN 0.744 nan 8.310 nan 0.000 0.623 53 I N 3.077 123.529 120.570 -0.197 0.000 2.297 53 I HA 0.358 4.528 4.170 0.000 0.000 0.291 53 I C 0.516 176.411 176.117 -0.370 0.000 1.033 53 I CA -0.566 60.508 61.300 -0.376 0.000 1.253 53 I CB 0.927 38.481 38.000 -0.744 0.000 1.396 53 I HN 0.105 nan 8.210 nan 0.000 0.476 54 R N 4.668 125.075 120.500 -0.154 0.000 2.489 54 R HA 0.050 4.390 4.340 0.000 0.000 0.287 54 R C 0.094 176.398 176.300 0.005 0.000 1.053 54 R CA -0.382 55.684 56.100 -0.055 0.000 1.036 54 R CB 0.613 30.912 30.300 -0.002 0.000 0.966 54 R HN 0.507 nan 8.270 nan 0.000 0.432 55 E N 2.296 122.539 120.200 0.072 0.000 2.392 55 E HA 0.004 4.354 4.350 0.000 0.000 0.264 55 E C -0.800 175.842 176.600 0.069 0.000 1.024 55 E CA -0.039 56.447 56.400 0.143 0.000 0.903 55 E CB 0.777 30.523 29.700 0.076 0.000 0.963 55 E HN 0.548 nan 8.360 nan 0.000 0.432 56 S N 2.535 118.278 115.700 0.072 0.000 2.562 56 S HA 0.457 4.927 4.470 0.000 0.000 0.281 56 S C 1.226 175.839 174.600 0.021 0.000 1.333 56 S CA -0.173 58.052 58.200 0.042 0.000 1.052 56 S CB 1.006 64.229 63.200 0.039 0.000 0.884 56 S HN 1.126 nan 8.310 nan 0.000 0.506 57 G N 0.856 109.669 108.800 0.020 0.000 2.284 57 G HA2 -0.263 3.697 3.960 0.000 0.000 0.230 57 G HA3 -0.263 3.697 3.960 0.000 0.000 0.230 57 G C 0.058 174.967 174.900 0.015 0.000 1.021 57 G CA -0.152 44.955 45.100 0.013 0.000 0.619 57 G HN 1.104 nan 8.290 nan 0.000 0.510 58 V N 3.739 123.659 119.914 0.010 0.000 2.521 58 V HA 0.393 4.513 4.120 0.000 0.000 0.286 58 V C -1.283 174.866 176.094 0.092 0.000 1.034 58 V CA -0.918 61.388 62.300 0.010 0.000 1.045 58 V CB 0.947 32.743 31.823 -0.044 0.000 0.974 58 V HN 0.239 nan 8.190 nan 0.000 0.480 59 P HA 0.033 nan 4.420 nan 0.000 0.265 59 P C 0.391 177.800 177.300 0.181 0.000 1.187 59 P CA 0.007 63.222 63.100 0.191 0.000 0.766 59 P CB 0.447 32.309 31.700 0.270 0.000 0.820 60 D N 2.308 122.756 120.400 0.080 0.000 2.228 60 D HA -0.196 4.444 4.640 0.000 0.000 0.203 60 D C 1.773 178.071 176.300 -0.003 0.000 0.988 60 D CA 1.213 55.235 54.000 0.036 0.000 0.864 60 D CB -0.212 40.591 40.800 0.006 0.000 0.928 60 D HN 0.566 nan 8.370 nan 0.000 0.469 61 R N -0.038 120.428 120.500 -0.057 0.000 2.237 61 R HA -0.044 4.296 4.340 0.000 0.000 0.219 61 R C 0.333 176.432 176.300 -0.335 0.000 1.080 61 R CA 0.311 56.279 56.100 -0.220 0.000 0.995 61 R CB -0.544 29.562 30.300 -0.323 0.000 0.875 61 R HN 0.031 nan 8.270 nan 0.000 0.462 62 F N 2.033 121.939 119.950 -0.073 0.000 2.424 62 F HA 0.418 4.945 4.527 -0.000 0.000 0.356 62 F C 0.224 175.957 175.800 -0.113 0.000 1.110 62 F CA -0.613 57.324 58.000 -0.106 0.000 1.161 62 F CB 0.974 39.929 39.000 -0.076 0.000 1.115 62 F HN -0.115 nan 8.300 nan 0.000 0.507 63 I N 2.950 123.511 120.570 -0.014 0.000 2.478 63 I HA 0.416 4.586 4.170 0.000 0.000 0.287 63 I C 0.191 176.248 176.117 -0.099 0.000 1.042 63 I CA -0.670 60.600 61.300 -0.050 0.000 1.067 63 I CB 1.869 39.827 38.000 -0.071 0.000 1.233 63 I HN 0.652 nan 8.210 nan 0.000 0.431 64 G N 3.584 112.350 108.800 -0.057 0.000 2.389 64 G HA2 0.722 4.682 3.960 0.000 0.000 0.317 64 G HA3 0.722 4.682 3.960 0.000 0.000 0.317 64 G C -0.553 174.376 174.900 0.049 0.000 1.137 64 G CA -0.240 44.845 45.100 -0.026 0.000 0.870 64 G HN 0.682 nan 8.290 nan 0.000 0.496 65 S N -0.485 115.284 115.700 0.115 0.000 2.615 65 S HA 0.931 5.401 4.470 0.000 0.000 0.269 65 S C -0.144 174.570 174.600 0.191 0.000 1.161 65 S CA 0.091 58.361 58.200 0.117 0.000 0.817 65 S CB 1.575 64.797 63.200 0.036 0.000 1.131 65 S HN 2.602 nan 8.310 nan 0.000 0.467 66 G N -0.169 108.687 108.800 0.093 0.000 2.423 66 G HA2 0.437 4.397 3.960 0.000 0.000 0.684 66 G HA3 0.437 4.397 3.960 0.000 0.000 0.684 66 G C -0.619 174.202 174.900 -0.133 0.000 1.309 66 G CA -0.091 44.972 45.100 -0.062 0.000 0.950 66 G HN 1.945 nan 8.290 nan 0.000 0.587 67 S N -1.269 114.110 115.700 -0.535 0.000 2.558 67 S HA 0.739 5.209 4.470 0.000 0.000 0.277 67 S C 1.020 175.313 174.600 -0.512 0.000 1.143 67 S CA 1.378 59.373 58.200 -0.341 0.000 0.865 67 S CB 0.901 64.033 63.200 -0.113 0.000 1.102 67 S HN 2.988 nan 8.310 nan 0.000 0.454 68 G N 2.796 111.476 108.800 -0.200 0.000 4.610 68 G HA2 -0.365 3.595 3.960 0.000 0.000 0.323 68 G HA3 -0.365 3.595 3.960 0.000 0.000 0.323 68 G C 0.935 175.769 174.900 -0.111 0.000 1.377 68 G CA 1.653 46.671 45.100 -0.136 0.000 1.023 68 G HN 1.974 nan 8.290 nan 0.000 0.755 69 T N -2.993 111.406 114.554 -0.259 0.000 2.986 69 T HA 0.414 4.764 4.350 0.000 0.000 0.264 69 T C -0.056 174.535 174.700 -0.181 0.000 0.964 69 T CA 0.947 62.991 62.100 -0.094 0.000 0.895 69 T CB 0.892 69.726 68.868 -0.058 0.000 1.163 69 T HN 0.385 nan 8.240 nan 0.000 0.517 70 D N 1.268 121.371 120.400 -0.495 0.000 2.414 70 D HA 0.572 5.212 4.640 0.000 0.000 0.232 70 D C -1.389 174.582 176.300 -0.548 0.000 1.070 70 D CA -0.301 53.501 54.000 -0.330 0.000 0.839 70 D CB 1.020 41.703 40.800 -0.195 0.000 1.079 70 D HN 0.248 nan 8.370 nan 0.000 0.521 71 F N 0.376 120.400 119.950 0.124 0.000 2.551 71 F HA 0.479 5.006 4.527 0.000 0.000 0.316 71 F C 0.609 176.615 175.800 0.343 0.000 1.089 71 F CA -0.571 57.564 58.000 0.224 0.000 0.915 71 F CB 2.336 41.476 39.000 0.233 0.000 1.186 71 F HN -0.118 nan 8.300 nan 0.000 0.456 72 T N 3.384 118.217 114.554 0.466 0.000 2.916 72 T HA 0.548 4.898 4.350 0.000 0.000 0.298 72 T C -1.732 172.882 174.700 -0.143 0.000 1.031 72 T CA -0.496 61.716 62.100 0.186 0.000 0.993 72 T CB 1.843 70.742 68.868 0.052 0.000 1.045 72 T HN 0.423 nan 8.240 nan 0.000 0.454 73 L N 3.025 123.863 121.223 -0.642 0.000 2.313 73 L HA 0.757 5.097 4.340 0.000 0.000 0.283 73 L C -0.557 176.013 176.870 -0.500 0.000 1.013 73 L CA 0.175 54.461 54.840 -0.924 0.000 0.816 73 L CB 1.558 42.530 42.059 -1.811 0.000 1.236 73 L HN 0.649 nan 8.230 nan 0.000 0.419 74 T N 6.189 120.538 114.554 -0.341 0.000 2.841 74 T HA 0.618 4.968 4.350 0.000 0.000 0.283 74 T C -0.315 174.208 174.700 -0.295 0.000 1.000 74 T CA -0.217 61.723 62.100 -0.267 0.000 0.977 74 T CB 1.203 69.960 68.868 -0.186 0.000 0.979 74 T HN 0.437 nan 8.240 nan 0.000 0.446 75 I N 2.773 123.136 120.570 -0.344 0.000 2.354 75 I HA 0.209 4.379 4.170 0.000 0.000 0.286 75 I C 1.541 177.468 176.117 -0.316 0.000 1.007 75 I CA -0.615 60.407 61.300 -0.463 0.000 1.167 75 I CB 1.724 39.387 38.000 -0.562 0.000 1.320 75 I HN 0.773 nan 8.210 nan 0.000 0.458 76 S N 2.981 118.514 115.700 -0.278 0.000 2.368 76 S HA -0.073 4.397 4.470 0.000 0.000 0.224 76 S C 0.998 175.499 174.600 -0.164 0.000 1.029 76 S CA 0.438 58.527 58.200 -0.185 0.000 0.988 76 S CB 0.067 63.178 63.200 -0.147 0.000 0.838 76 S HN 0.576 nan 8.310 nan 0.000 0.462 77 S N 0.929 116.516 115.700 -0.189 0.000 2.652 77 S HA 0.469 4.939 4.470 0.000 0.000 0.252 77 S C -0.758 173.741 174.600 -0.169 0.000 1.219 77 S CA -0.675 57.437 58.200 -0.147 0.000 1.151 77 S CB 1.083 64.216 63.200 -0.111 0.000 1.080 77 S HN 0.395 nan 8.310 nan 0.000 0.481 78 V N 5.812 125.632 119.914 -0.157 0.000 2.599 78 V HA 0.298 4.418 4.120 0.000 0.000 0.300 78 V C -0.336 175.704 176.094 -0.091 0.000 1.034 78 V CA 0.615 62.828 62.300 -0.145 0.000 1.115 78 V CB 1.026 32.782 31.823 -0.111 0.000 0.934 78 V HN 0.811 nan 8.190 nan 0.000 0.485 79 Q N 4.789 124.550 119.800 -0.065 0.000 2.257 79 Q HA 0.514 4.854 4.340 0.000 0.000 0.262 79 Q C 1.096 177.094 176.000 -0.003 0.000 0.997 79 Q CA 0.013 55.799 55.803 -0.029 0.000 0.873 79 Q CB 1.687 30.419 28.738 -0.010 0.000 1.312 79 Q HN 0.833 nan 8.270 nan 0.000 0.450 80 A N 1.952 124.764 122.820 -0.014 0.000 1.927 80 A HA -0.287 4.033 4.320 0.000 0.000 0.220 80 A C 1.516 179.106 177.584 0.010 0.000 1.185 80 A CA 2.361 54.388 52.037 -0.016 0.000 0.639 80 A CB -0.520 18.459 19.000 -0.035 0.000 0.820 80 A HN 0.832 nan 8.150 nan 0.000 0.451 81 E N -0.533 119.684 120.200 0.028 0.000 2.516 81 E HA -0.068 4.282 4.350 0.000 0.000 0.199 81 E C 0.252 176.911 176.600 0.098 0.000 1.069 81 E CA 0.791 57.219 56.400 0.047 0.000 0.876 81 E CB -0.135 29.593 29.700 0.047 0.000 0.843 81 E HN 0.475 nan 8.360 nan 0.000 0.530 82 D N 0.814 121.294 120.400 0.134 0.000 2.340 82 D HA 0.017 4.657 4.640 0.000 0.000 0.220 82 D C 0.382 176.838 176.300 0.260 0.000 1.039 82 D CA -0.076 54.081 54.000 0.261 0.000 0.866 82 D CB 0.021 40.977 40.800 0.260 0.000 0.913 82 D HN 0.197 nan 8.370 nan 0.000 0.523 83 L N 1.214 122.522 121.223 0.142 0.000 2.737 83 L HA 0.168 4.508 4.340 0.000 0.000 0.279 83 L C -0.145 176.778 176.870 0.089 0.000 1.200 83 L CA 0.424 55.333 54.840 0.114 0.000 0.952 83 L CB -0.298 41.788 42.059 0.044 0.000 1.240 83 L HN 0.043 nan 8.230 nan 0.000 0.486 84 A N 4.064 126.948 122.820 0.106 0.000 2.490 84 A HA 0.454 4.774 4.320 0.000 0.000 0.292 84 A C -1.664 175.907 177.584 -0.021 0.000 1.047 84 A CA -0.839 51.161 52.037 -0.062 0.000 0.632 84 A CB 0.551 19.339 19.000 -0.354 0.000 1.323 84 A HN 0.598 nan 8.150 nan 0.000 0.448 85 D N 0.316 120.670 120.400 -0.077 0.000 2.168 85 D HA 0.564 5.204 4.640 0.000 0.000 0.246 85 D C -1.447 174.826 176.300 -0.045 0.000 1.050 85 D CA 0.609 54.652 54.000 0.072 0.000 0.857 85 D CB 1.176 42.066 40.800 0.150 0.000 1.169 85 D HN 0.375 nan 8.370 nan 0.000 0.453 86 Y N 1.388 121.838 120.300 0.251 0.000 2.429 86 Y HA 0.464 5.014 4.550 0.000 0.000 0.342 86 Y C 0.030 176.178 175.900 0.415 0.000 1.004 86 Y CA -1.022 57.218 58.100 0.235 0.000 1.075 86 Y CB 1.426 40.017 38.460 0.218 0.000 1.214 86 Y HN 0.255 nan 8.280 nan 0.000 0.455 87 F N 0.113 120.376 119.950 0.522 0.000 2.645 87 F HA 0.784 5.311 4.527 -0.000 0.000 0.310 87 F C -1.029 174.950 175.800 0.299 0.000 1.102 87 F CA -1.808 56.436 58.000 0.407 0.000 0.952 87 F CB 0.501 39.670 39.000 0.282 0.000 1.326 87 F HN 0.576 nan 8.300 nan 0.000 0.456 88 c N 1.875 120.562 118.600 0.145 0.000 2.401 88 c HA 0.938 5.508 4.570 0.000 0.000 0.356 88 c C -0.742 173.346 174.090 -0.004 0.000 1.192 88 c CA -0.953 55.121 56.329 -0.425 0.000 2.028 88 c CB 1.100 42.834 42.510 -1.292 0.000 2.344 88 c HN 1.127 nan 8.230 nan 0.000 0.525 89 L N 2.200 123.326 121.223 -0.160 0.000 2.470 89 L HA 0.587 4.927 4.340 0.000 0.000 0.268 89 L C -0.621 176.059 176.870 -0.317 0.000 0.964 89 L CA -0.159 54.555 54.840 -0.211 0.000 0.839 89 L CB 1.921 43.952 42.059 -0.047 0.000 1.276 89 L HN 0.996 nan 8.230 nan 0.000 0.403 90 Q N 2.085 121.670 119.800 -0.359 0.000 2.257 90 Q HA 0.499 4.839 4.340 0.000 0.000 0.255 90 Q C -0.701 175.000 176.000 -0.498 0.000 0.920 90 Q CA 0.193 55.773 55.803 -0.371 0.000 0.927 90 Q CB 1.152 29.741 28.738 -0.248 0.000 1.229 90 Q HN 0.780 nan 8.270 nan 0.000 0.433 91 H N 0.535 119.225 119.070 -0.633 0.000 2.492 91 H HA 0.229 4.785 4.556 0.000 0.000 0.264 91 H C -0.140 175.071 175.328 -0.195 0.000 1.150 91 H CA -0.651 54.669 56.048 -1.212 0.000 0.962 91 H CB -0.182 28.351 29.762 -2.048 0.000 1.766 91 H HN 0.731 nan 8.280 nan 0.000 0.589 92 Y N 1.295 121.474 120.300 -0.201 0.000 2.220 92 Y HA 0.123 4.673 4.550 -0.000 0.000 0.291 92 Y C -0.214 175.731 175.900 0.076 0.000 1.129 92 Y CA 0.693 58.768 58.100 -0.042 0.000 1.161 92 Y CB 0.427 38.793 38.460 -0.156 0.000 0.997 92 Y HN 0.261 nan 8.280 nan 0.000 0.522 93 N N -0.960 117.853 118.700 0.187 0.000 2.357 93 N HA 0.217 4.957 4.740 0.000 0.000 0.284 93 N C -1.172 174.538 175.510 0.333 0.000 1.236 93 N CA -0.033 53.126 53.050 0.182 0.000 0.774 93 N CB 1.658 40.260 38.487 0.191 0.000 1.534 93 N HN 0.045 nan 8.380 nan 0.000 0.478 94 T N -1.350 113.357 114.554 0.256 0.000 2.909 94 T HA 0.584 4.934 4.350 0.000 0.000 0.286 94 T C -2.309 172.478 174.700 0.145 0.000 1.002 94 T CA -1.178 61.052 62.100 0.217 0.000 1.074 94 T CB 0.929 69.842 68.868 0.076 0.000 0.984 94 T HN 0.254 nan 8.240 nan 0.000 0.495 95 P HA 0.210 nan 4.420 nan 0.000 0.278 95 P C -0.621 176.855 177.300 0.294 0.000 1.238 95 P CA -0.670 62.521 63.100 0.152 0.000 0.794 95 P CB 0.466 32.229 31.700 0.105 0.000 0.955 96 W N 1.892 123.193 121.300 0.001 0.000 2.193 96 W HA 0.251 4.911 4.660 -0.000 0.000 0.338 96 W C 0.896 177.336 176.519 -0.131 0.000 1.310 96 W CA 0.337 57.640 57.345 -0.070 0.000 1.243 96 W CB -0.450 28.951 29.460 -0.099 0.000 1.165 96 W HN 0.360 nan 8.180 nan 0.000 0.566 97 T N 0.101 114.620 114.554 -0.058 0.000 2.896 97 T HA 0.792 5.142 4.350 0.000 0.000 0.297 97 T C -1.103 173.414 174.700 -0.305 0.000 1.108 97 T CA -0.951 61.108 62.100 -0.069 0.000 1.004 97 T CB 1.623 70.522 68.868 0.052 0.000 1.159 97 T HN 0.068 nan 8.240 nan 0.000 0.499 98 F N 0.016 119.980 119.950 0.023 0.000 2.522 98 F HA 0.684 5.211 4.527 0.000 0.000 0.324 98 F C 1.202 177.003 175.800 0.002 0.000 1.077 98 F CA -0.905 57.096 58.000 0.001 0.000 0.944 98 F CB 1.728 40.660 39.000 -0.113 0.000 1.175 98 F HN 1.004 nan 8.300 nan 0.000 0.468 99 G N 0.215 109.140 108.800 0.209 0.000 2.594 99 G HA2 0.344 4.304 3.960 0.000 0.000 0.243 99 G HA3 0.344 4.304 3.960 0.000 0.000 0.243 99 G C 0.981 175.983 174.900 0.169 0.000 1.229 99 G CA -0.186 45.013 45.100 0.165 0.000 0.843 99 G HN 0.980 nan 8.290 nan 0.000 0.578 100 G N -0.546 108.335 108.800 0.134 0.000 2.559 100 G HA2 0.443 4.403 3.960 0.000 0.000 0.216 100 G HA3 0.443 4.403 3.960 0.000 0.000 0.216 100 G C 1.050 176.027 174.900 0.128 0.000 1.126 100 G CA 0.950 46.108 45.100 0.097 0.000 0.778 100 G HN 2.016 nan 8.290 nan 0.000 0.543 101 G N -2.175 106.759 108.800 0.223 0.000 2.663 101 G HA2 0.154 4.114 3.960 0.000 0.000 0.686 101 G HA3 0.154 4.114 3.960 0.000 0.000 0.686 101 G C -0.605 174.465 174.900 0.283 0.000 1.246 101 G CA -0.361 44.927 45.100 0.313 0.000 0.795 101 G HN 0.619 nan 8.290 nan 0.000 0.627 102 T N 1.290 116.051 114.554 0.345 0.000 2.840 102 T HA 0.513 4.863 4.350 0.000 0.000 0.287 102 T C 0.219 175.099 174.700 0.301 0.000 0.991 102 T CA -0.546 61.727 62.100 0.288 0.000 0.964 102 T CB 1.489 70.527 68.868 0.285 0.000 0.954 102 T HN 0.724 nan 8.240 nan 0.000 0.438 103 K N 3.901 124.433 120.400 0.221 0.000 2.284 103 K HA 0.403 4.723 4.320 0.000 0.000 0.287 103 K C -0.698 176.022 176.600 0.200 0.000 1.081 103 K CA -0.740 55.669 56.287 0.203 0.000 0.910 103 K CB 0.319 32.908 32.500 0.148 0.000 1.088 103 K HN 0.316 nan 8.250 nan 0.000 0.478 104 L N 4.876 126.249 121.223 0.250 0.000 2.255 104 L HA 0.320 4.660 4.340 0.000 0.000 0.289 104 L C -0.938 176.031 176.870 0.165 0.000 1.046 104 L CA 0.231 55.199 54.840 0.213 0.000 0.816 104 L CB 0.925 43.164 42.059 0.300 0.000 1.197 104 L HN 0.676 nan 8.230 nan 0.000 0.427 105 E N 5.081 125.357 120.200 0.127 0.000 2.222 105 E HA 0.513 4.863 4.350 0.000 0.000 0.267 105 E C -0.967 175.686 176.600 0.089 0.000 0.963 105 E CA -0.962 55.507 56.400 0.116 0.000 0.837 105 E CB 2.102 31.886 29.700 0.140 0.000 1.183 105 E HN 0.401 nan 8.360 nan 0.000 0.403 106 I N 1.863 122.474 120.570 0.069 0.000 2.354 106 I HA 0.244 4.414 4.170 0.000 0.000 0.292 106 I C 0.117 176.249 176.117 0.024 0.000 0.989 106 I CA -0.660 60.654 61.300 0.022 0.000 1.188 106 I CB 1.006 38.988 38.000 -0.030 0.000 1.342 106 I HN 0.337 nan 8.210 nan 0.000 0.457 107 K N 6.669 127.078 120.400 0.014 0.000 2.249 107 K HA 0.468 4.788 4.320 0.000 0.000 0.280 107 K C 0.129 176.627 176.600 -0.171 0.000 1.033 107 K CA -0.381 55.907 56.287 0.001 0.000 0.946 107 K CB 1.507 34.033 32.500 0.044 0.000 1.005 107 K HN 0.683 nan 8.250 nan 0.000 0.469 108 R N -0.451 119.803 120.500 -0.409 0.000 2.810 108 R HA 0.355 4.695 4.340 0.000 0.000 0.266 108 R C -0.790 175.302 176.300 -0.347 0.000 1.061 108 R CA -0.873 54.970 56.100 -0.429 0.000 0.943 108 R CB 0.723 30.673 30.300 -0.584 0.000 1.237 108 R HN 0.580 nan 8.270 nan 0.000 0.459 109 T N -1.104 113.347 114.554 -0.172 0.000 2.849 109 T HA 0.240 4.590 4.350 0.000 0.000 0.284 109 T C 0.621 175.408 174.700 0.146 0.000 1.004 109 T CA -0.676 61.429 62.100 0.009 0.000 1.021 109 T CB 1.261 70.141 68.868 0.020 0.000 1.013 109 T HN 0.494 nan 8.240 nan 0.000 0.527 110 V N 0.825 120.887 119.914 0.246 0.000 2.814 110 V HA 0.437 4.557 4.120 0.000 0.000 0.307 110 V C 0.161 176.421 176.094 0.277 0.000 1.089 110 V CA 0.489 62.985 62.300 0.326 0.000 1.212 110 V CB -0.265 31.678 31.823 0.201 0.000 0.912 110 V HN 1.404 nan 8.190 nan 0.000 0.497 111 A N 5.806 128.850 122.820 0.373 0.000 2.459 111 A HA 0.869 5.189 4.320 0.000 0.000 0.296 111 A C -0.341 177.442 177.584 0.331 0.000 1.039 111 A CA -0.193 52.017 52.037 0.288 0.000 0.698 111 A CB 1.502 20.648 19.000 0.243 0.000 1.261 111 A HN 2.036 nan 8.150 nan 0.000 0.405 112 A N 3.471 126.421 122.820 0.217 0.000 2.327 112 A HA 0.819 5.139 4.320 0.000 0.000 0.283 112 A C -2.371 175.251 177.584 0.063 0.000 1.127 112 A CA -1.553 50.570 52.037 0.143 0.000 0.810 112 A CB -0.093 18.970 19.000 0.105 0.000 1.066 112 A HN 0.592 nan 8.150 nan 0.000 0.492 113 P HA 0.198 nan 4.420 nan 0.000 0.275 113 P C -0.451 176.818 177.300 -0.053 0.000 1.228 113 P CA -0.086 62.972 63.100 -0.070 0.000 0.786 113 P CB 0.939 32.372 31.700 -0.445 0.000 0.927 114 S N 0.883 116.598 115.700 0.026 0.000 2.537 114 S HA 0.357 4.827 4.470 0.000 0.000 0.275 114 S C 0.165 174.670 174.600 -0.159 0.000 1.272 114 S CA -0.549 57.602 58.200 -0.080 0.000 1.050 114 S CB 0.582 63.819 63.200 0.061 0.000 0.961 114 S HN 0.228 nan 8.310 nan 0.000 0.496 115 V N 3.854 123.507 119.914 -0.435 0.000 2.555 115 V HA 0.630 4.750 4.120 0.000 0.000 0.302 115 V C -0.980 174.709 176.094 -0.676 0.000 1.038 115 V CA -0.618 61.469 62.300 -0.354 0.000 0.887 115 V CB 0.972 32.632 31.823 -0.272 0.000 0.991 115 V HN 0.772 nan 8.190 nan 0.000 0.434 116 F N 3.717 123.593 119.950 -0.123 0.000 2.588 116 F HA 0.695 5.222 4.527 -0.000 0.000 0.314 116 F C -0.276 175.317 175.800 -0.344 0.000 1.069 116 F CA -0.704 57.138 58.000 -0.264 0.000 0.931 116 F CB 2.033 40.833 39.000 -0.333 0.000 1.260 116 F HN 0.316 nan 8.300 nan 0.000 0.465 117 I N 2.003 122.419 120.570 -0.257 0.000 2.545 117 I HA 0.574 4.744 4.170 0.000 0.000 0.292 117 I C -1.796 174.124 176.117 -0.327 0.000 1.040 117 I CA -0.691 60.537 61.300 -0.120 0.000 1.068 117 I CB 1.436 39.527 38.000 0.151 0.000 1.251 117 I HN 0.432 nan 8.210 nan 0.000 0.424 118 F N 7.923 128.014 119.950 0.235 0.000 2.477 118 F HA 0.539 5.066 4.527 -0.000 0.000 0.335 118 F C -2.167 173.628 175.800 -0.009 0.000 1.130 118 F CA -2.277 55.768 58.000 0.076 0.000 0.948 118 F CB 1.241 40.275 39.000 0.057 0.000 1.154 118 F HN 0.236 nan 8.300 nan 0.000 0.439 119 P HA 0.221 nan 4.420 nan 0.000 0.274 119 P C -2.659 174.518 177.300 -0.204 0.000 1.246 119 P CA -1.499 61.329 63.100 -0.453 0.000 0.795 119 P CB 0.082 31.218 31.700 -0.941 0.000 1.006 120 P HA 0.045 nan 4.420 nan 0.000 0.269 120 P C 0.138 177.320 177.300 -0.196 0.000 1.215 120 P CA 0.067 62.997 63.100 -0.283 0.000 0.780 120 P CB 0.095 31.479 31.700 -0.526 0.000 0.898 121 S N 0.499 116.116 115.700 -0.139 0.000 2.601 121 S HA 0.147 4.617 4.470 0.000 0.000 0.271 121 S C 0.758 175.311 174.600 -0.077 0.000 1.305 121 S CA -0.409 57.736 58.200 -0.092 0.000 1.022 121 S CB 0.477 63.631 63.200 -0.077 0.000 0.940 121 S HN 0.320 nan 8.310 nan 0.000 0.525 122 D N 0.904 121.277 120.400 -0.044 0.000 2.178 122 D HA -0.134 4.506 4.640 0.000 0.000 0.201 122 D C 1.678 177.962 176.300 -0.027 0.000 0.980 122 D CA 1.400 55.388 54.000 -0.022 0.000 0.842 122 D CB -0.265 40.531 40.800 -0.006 0.000 0.948 122 D HN 0.883 nan 8.370 nan 0.000 0.472 123 E N 0.558 120.737 120.200 -0.035 0.000 2.110 123 E HA -0.215 4.135 4.350 0.000 0.000 0.193 123 E C 1.978 178.554 176.600 -0.041 0.000 0.988 123 E CA 0.832 57.212 56.400 -0.034 0.000 0.804 123 E CB 0.077 29.755 29.700 -0.036 0.000 0.745 123 E HN 0.263 nan 8.360 nan 0.000 0.458 124 Q N 0.201 119.966 119.800 -0.059 0.000 2.123 124 Q HA -0.113 4.227 4.340 0.000 0.000 0.199 124 Q C 2.393 178.355 176.000 -0.063 0.000 0.966 124 Q CA 0.716 56.479 55.803 -0.068 0.000 0.845 124 Q CB 0.057 28.738 28.738 -0.095 0.000 0.907 124 Q HN 0.364 nan 8.270 nan 0.000 0.439 125 L N 1.122 122.307 121.223 -0.063 0.000 2.131 125 L HA -0.200 4.140 4.340 0.000 0.000 0.210 125 L C 2.385 179.250 176.870 -0.010 0.000 1.092 125 L CA 1.612 56.429 54.840 -0.039 0.000 0.759 125 L CB -0.389 41.665 42.059 -0.008 0.000 0.903 125 L HN 0.250 nan 8.230 nan 0.000 0.435 126 K N -0.275 120.119 120.400 -0.010 0.000 2.504 126 K HA -0.060 4.260 4.320 0.000 0.000 0.195 126 K C 1.701 178.297 176.600 -0.007 0.000 1.036 126 K CA 1.249 57.535 56.287 -0.002 0.000 0.984 126 K CB -0.165 32.333 32.500 -0.003 0.000 0.788 126 K HN 0.269 nan 8.250 nan 0.000 0.488 127 S N -0.727 114.964 115.700 -0.016 0.000 2.548 127 S HA 0.254 4.724 4.470 0.000 0.000 0.215 127 S C 1.442 176.034 174.600 -0.013 0.000 0.976 127 S CA 0.017 58.207 58.200 -0.017 0.000 0.908 127 S CB 0.245 63.429 63.200 -0.026 0.000 0.781 127 S HN 0.611 nan 8.310 nan 0.000 0.519 128 G N -0.045 108.750 108.800 -0.008 0.000 2.195 128 G HA2 -0.168 3.792 3.960 0.000 0.000 0.224 128 G HA3 -0.168 3.792 3.960 0.000 0.000 0.224 128 G C 0.120 175.016 174.900 -0.006 0.000 0.990 128 G CA 0.090 45.190 45.100 0.000 0.000 0.639 128 G HN 0.677 nan 8.290 nan 0.000 0.514 129 T N 0.148 114.685 114.554 -0.029 0.000 2.907 129 T HA 0.795 5.146 4.350 0.000 0.000 0.292 129 T C -0.375 174.264 174.700 -0.102 0.000 1.043 129 T CA 0.333 62.403 62.100 -0.049 0.000 1.003 129 T CB 2.088 70.927 68.868 -0.049 0.000 1.084 129 T HN 1.506 nan 8.240 nan 0.000 0.483 130 A N 1.648 124.383 122.820 -0.141 0.000 2.335 130 A HA 0.735 5.055 4.320 0.000 0.000 0.304 130 A C -0.367 177.069 177.584 -0.246 0.000 1.118 130 A CA -0.688 51.181 52.037 -0.281 0.000 0.757 130 A CB 1.054 19.756 19.000 -0.496 0.000 1.188 130 A HN 0.644 nan 8.150 nan 0.000 0.460 131 S N 1.039 116.602 115.700 -0.229 0.000 2.437 131 S HA 0.587 5.057 4.470 0.000 0.000 0.305 131 S C -0.289 174.208 174.600 -0.171 0.000 1.109 131 S CA -0.506 57.588 58.200 -0.177 0.000 1.099 131 S CB 1.419 64.553 63.200 -0.110 0.000 1.004 131 S HN 0.624 nan 8.310 nan 0.000 0.475 132 V N 3.672 123.482 119.914 -0.173 0.000 2.417 132 V HA 0.512 4.632 4.120 0.000 0.000 0.291 132 V C -0.276 175.893 176.094 0.123 0.000 1.024 132 V CA -0.706 61.576 62.300 -0.030 0.000 0.861 132 V CB 1.504 33.262 31.823 -0.109 0.000 0.985 132 V HN 0.655 nan 8.190 nan 0.000 0.436 133 V N 3.661 123.798 119.914 0.371 0.000 2.459 133 V HA 0.427 4.547 4.120 0.000 0.000 0.295 133 V C -0.183 176.305 176.094 0.657 0.000 1.029 133 V CA -0.477 62.117 62.300 0.490 0.000 0.874 133 V CB 1.817 33.855 31.823 0.358 0.000 0.985 133 V HN 1.028 nan 8.190 nan 0.000 0.438 134 c N 6.784 125.738 118.600 0.591 0.000 2.345 134 c HA 0.792 5.362 4.570 0.000 0.000 0.323 134 c C -0.524 173.724 174.090 0.263 0.000 1.276 134 c CA -0.613 55.888 56.329 0.287 0.000 1.543 134 c CB 0.379 42.826 42.510 -0.106 0.000 2.211 134 c HN 0.852 nan 8.230 nan 0.000 0.493 135 L N 6.852 128.238 121.223 0.273 0.000 2.313 135 L HA 0.742 5.082 4.340 0.000 0.000 0.283 135 L C -1.234 175.779 176.870 0.239 0.000 1.013 135 L CA -0.116 54.912 54.840 0.314 0.000 0.816 135 L CB 1.267 43.603 42.059 0.461 0.000 1.236 135 L HN 0.579 nan 8.230 nan 0.000 0.419 136 L N 5.189 126.519 121.223 0.179 0.000 2.276 136 L HA 0.499 4.839 4.340 0.000 0.000 0.286 136 L C -0.342 176.733 176.870 0.341 0.000 1.024 136 L CA -0.028 54.866 54.840 0.091 0.000 0.826 136 L CB 0.945 42.858 42.059 -0.243 0.000 1.211 136 L HN 0.617 nan 8.230 nan 0.000 0.422 137 N N 2.994 121.903 118.700 0.348 0.000 2.408 137 N HA 0.381 5.121 4.740 0.000 0.000 0.280 137 N C -0.752 174.975 175.510 0.362 0.000 1.002 137 N CA -0.254 53.019 53.050 0.372 0.000 0.907 137 N CB 0.634 39.346 38.487 0.375 0.000 1.161 137 N HN 0.397 nan 8.380 nan 0.000 0.488 138 N N 1.723 120.598 118.700 0.292 0.000 2.699 138 N HA -0.204 4.536 4.740 0.000 0.000 0.257 138 N C -1.484 174.173 175.510 0.245 0.000 1.077 138 N CA 0.962 54.119 53.050 0.179 0.000 0.702 138 N CB -1.576 36.996 38.487 0.141 0.000 0.886 138 N HN 0.520 nan 8.380 nan 0.000 0.549 139 F N -1.612 118.412 119.950 0.124 0.000 2.664 139 F HA 0.860 5.387 4.527 0.000 0.000 0.329 139 F C -0.699 175.296 175.800 0.325 0.000 1.090 139 F CA -1.323 56.742 58.000 0.109 0.000 0.978 139 F CB 1.574 40.480 39.000 -0.156 0.000 1.378 139 F HN 0.020 nan 8.300 nan 0.000 0.495 140 Y N 1.595 122.128 120.300 0.388 0.000 2.409 140 Y HA 0.468 5.018 4.550 0.000 0.000 0.321 140 Y C -3.033 173.156 175.900 0.483 0.000 1.209 140 Y CA -1.818 56.505 58.100 0.371 0.000 1.086 140 Y CB 2.296 40.885 38.460 0.214 0.000 1.320 140 Y HN 0.537 nan 8.280 nan 0.000 0.440 141 P HA 0.258 nan 4.420 nan 0.000 0.302 141 P C 0.120 177.363 177.300 -0.095 0.000 1.307 141 P CA -0.101 62.605 63.100 -0.658 0.000 0.754 141 P CB 1.279 32.636 31.700 -0.571 0.000 1.298 142 R N -0.505 119.715 120.500 -0.468 0.000 2.081 142 R HA -0.103 4.237 4.340 0.000 0.000 0.235 142 R C 0.145 176.438 176.300 -0.013 0.000 1.131 142 R CA 1.201 56.944 56.100 -0.594 0.000 0.960 142 R CB -0.515 29.217 30.300 -0.948 0.000 0.856 142 R HN 0.476 nan 8.270 nan 0.000 0.436 143 E N 0.283 120.464 120.200 -0.031 0.000 2.558 143 E HA 0.126 4.476 4.350 0.000 0.000 0.255 143 E C -0.797 175.893 176.600 0.151 0.000 0.968 143 E CA 0.672 57.088 56.400 0.027 0.000 0.939 143 E CB 1.113 30.792 29.700 -0.036 0.000 0.921 143 E HN 0.398 nan 8.360 nan 0.000 0.477 144 A N 3.300 126.175 122.820 0.093 0.000 2.593 144 A HA 0.711 5.031 4.320 0.000 0.000 0.290 144 A C -1.134 176.443 177.584 -0.012 0.000 1.126 144 A CA -0.881 51.188 52.037 0.053 0.000 0.695 144 A CB 1.616 20.555 19.000 -0.102 0.000 1.290 144 A HN 0.418 nan 8.150 nan 0.000 0.414 145 K N 0.921 121.294 120.400 -0.045 0.000 2.535 145 K HA 0.621 4.941 4.320 0.000 0.000 0.253 145 K C -1.934 174.609 176.600 -0.094 0.000 0.953 145 K CA -0.342 55.913 56.287 -0.052 0.000 0.863 145 K CB 1.615 34.090 32.500 -0.042 0.000 1.111 145 K HN 0.482 nan 8.250 nan 0.000 0.431 146 V N 5.304 125.161 119.914 -0.095 0.000 2.444 146 V HA 0.342 4.462 4.120 0.000 0.000 0.294 146 V C -0.696 175.304 176.094 -0.156 0.000 1.022 146 V CA -0.722 61.477 62.300 -0.169 0.000 0.850 146 V CB 1.261 32.986 31.823 -0.164 0.000 0.992 146 V HN 0.850 nan 8.190 nan 0.000 0.426 147 Q N 3.197 122.868 119.800 -0.215 0.000 2.394 147 Q HA 0.626 4.966 4.340 0.000 0.000 0.273 147 Q C -1.887 173.991 176.000 -0.202 0.000 1.089 147 Q CA -0.872 54.859 55.803 -0.121 0.000 0.812 147 Q CB 2.340 31.054 28.738 -0.040 0.000 1.353 147 Q HN 0.586 nan 8.270 nan 0.000 0.438 148 W N 1.385 122.681 121.300 -0.007 0.000 2.512 148 W HA 0.534 5.194 4.660 -0.000 0.000 0.335 148 W C -0.374 176.124 176.519 -0.034 0.000 1.088 148 W CA -0.520 56.821 57.345 -0.006 0.000 1.236 148 W CB 1.899 31.370 29.460 0.019 0.000 1.307 148 W HN 0.445 nan 8.180 nan 0.000 0.567 149 K N 1.768 122.295 120.400 0.210 0.000 2.427 149 K HA 0.646 4.966 4.320 0.000 0.000 0.252 149 K C -1.537 175.046 176.600 -0.028 0.000 0.931 149 K CA -1.025 55.295 56.287 0.056 0.000 0.793 149 K CB 2.591 35.086 32.500 -0.008 0.000 1.211 149 K HN 0.137 nan 8.250 nan 0.000 0.426 150 V N 2.982 122.811 119.914 -0.142 0.000 2.407 150 V HA 0.129 4.249 4.120 0.000 0.000 0.291 150 V C -0.291 175.637 176.094 -0.277 0.000 1.018 150 V CA -0.615 61.461 62.300 -0.374 0.000 0.842 150 V CB 1.397 32.914 31.823 -0.510 0.000 0.996 150 V HN 0.897 nan 8.190 nan 0.000 0.426 151 D N 4.054 124.289 120.400 -0.275 0.000 2.882 151 D HA -0.220 4.420 4.640 0.000 0.000 0.229 151 D C 0.934 177.183 176.300 -0.085 0.000 1.167 151 D CA 1.366 55.288 54.000 -0.130 0.000 0.759 151 D CB -0.720 40.062 40.800 -0.030 0.000 1.088 151 D HN 0.874 nan 8.370 nan 0.000 0.425 152 N N -3.000 115.643 118.700 -0.094 0.000 2.994 152 N HA -0.182 4.558 4.740 0.000 0.000 0.221 152 N C 0.145 175.628 175.510 -0.044 0.000 0.900 152 N CA 1.162 54.176 53.050 -0.060 0.000 1.008 152 N CB -1.307 37.153 38.487 -0.045 0.000 1.053 152 N HN 0.529 nan 8.380 nan 0.000 0.580 153 A N 0.947 123.735 122.820 -0.053 0.000 2.320 153 A HA 0.512 4.832 4.320 0.000 0.000 0.287 153 A C 0.457 178.026 177.584 -0.025 0.000 1.181 153 A CA -0.339 51.676 52.037 -0.037 0.000 0.831 153 A CB 0.539 19.514 19.000 -0.041 0.000 1.102 153 A HN 0.238 nan 8.150 nan 0.000 0.513 154 L N 2.878 124.098 121.223 -0.006 0.000 2.477 154 L HA 0.150 4.490 4.340 0.000 0.000 0.272 154 L C 0.282 177.169 176.870 0.029 0.000 1.157 154 L CA 0.604 55.454 54.840 0.018 0.000 0.889 154 L CB 0.248 42.315 42.059 0.014 0.000 1.158 154 L HN 0.688 nan 8.230 nan 0.000 0.473 155 Q N 3.069 122.911 119.800 0.069 0.000 2.312 155 Q HA 0.511 4.851 4.340 0.000 0.000 0.236 155 Q C -0.440 175.604 176.000 0.074 0.000 0.965 155 Q CA -0.217 55.625 55.803 0.065 0.000 0.894 155 Q CB 1.530 30.325 28.738 0.096 0.000 1.225 155 Q HN 0.684 nan 8.270 nan 0.000 0.478 156 S N -1.434 114.293 115.700 0.046 0.000 2.548 156 S HA 0.498 4.968 4.470 0.000 0.000 0.278 156 S C 0.160 174.776 174.600 0.026 0.000 1.150 156 S CA 0.497 58.723 58.200 0.044 0.000 0.907 156 S CB 0.778 63.997 63.200 0.032 0.000 1.108 156 S HN 0.923 nan 8.310 nan 0.000 0.459 157 G N 3.782 112.600 108.800 0.030 0.000 2.179 157 G HA2 -0.268 3.692 3.960 0.000 0.000 0.260 157 G HA3 -0.268 3.692 3.960 0.000 0.000 0.260 157 G C 0.161 175.063 174.900 0.004 0.000 0.977 157 G CA 0.725 45.836 45.100 0.017 0.000 0.641 157 G HN 1.430 nan 8.290 nan 0.000 0.533 158 N N -0.029 118.667 118.700 -0.007 0.000 2.291 158 N HA 0.378 5.118 4.740 0.000 0.000 0.244 158 N C 0.174 175.637 175.510 -0.078 0.000 1.216 158 N CA 0.623 53.646 53.050 -0.044 0.000 0.879 158 N CB 0.321 38.769 38.487 -0.065 0.000 1.167 158 N HN 0.959 nan 8.380 nan 0.000 0.515 159 S N -1.145 114.545 115.700 -0.016 0.000 2.570 159 S HA 0.598 5.068 4.470 0.000 0.000 0.286 159 S C -0.940 173.701 174.600 0.070 0.000 1.099 159 S CA -0.691 57.516 58.200 0.013 0.000 0.913 159 S CB 2.605 65.878 63.200 0.122 0.000 1.085 159 S HN 0.131 nan 8.310 nan 0.000 0.480 160 Q N 0.424 120.276 119.800 0.086 0.000 2.397 160 Q HA 0.476 4.816 4.340 0.000 0.000 0.275 160 Q C -1.371 174.702 176.000 0.122 0.000 1.090 160 Q CA -0.593 55.262 55.803 0.086 0.000 0.809 160 Q CB 2.539 31.308 28.738 0.052 0.000 1.362 160 Q HN 0.796 nan 8.270 nan 0.000 0.431 161 E N 0.549 120.813 120.200 0.108 0.000 2.227 161 E HA 0.556 4.906 4.350 0.000 0.000 0.268 161 E C -1.334 175.324 176.600 0.096 0.000 0.907 161 E CA -0.560 55.910 56.400 0.117 0.000 0.786 161 E CB 2.393 32.158 29.700 0.109 0.000 1.191 161 E HN 0.270 nan 8.360 nan 0.000 0.411 162 S N 1.217 116.981 115.700 0.107 0.000 2.536 162 S HA 0.558 5.028 4.470 0.000 0.000 0.287 162 S C -1.344 173.325 174.600 0.114 0.000 1.101 162 S CA -0.609 57.648 58.200 0.095 0.000 0.950 162 S CB 1.290 64.540 63.200 0.084 0.000 1.056 162 S HN 0.236 nan 8.310 nan 0.000 0.481 163 V N 3.854 123.830 119.914 0.103 0.000 2.588 163 V HA 0.500 4.620 4.120 0.000 0.000 0.304 163 V C 0.590 176.760 176.094 0.127 0.000 1.042 163 V CA -0.829 61.546 62.300 0.125 0.000 0.877 163 V CB 1.717 33.595 31.823 0.091 0.000 0.996 163 V HN 1.041 nan 8.190 nan 0.000 0.425 164 T N 1.452 116.090 114.554 0.140 0.000 2.802 164 T HA 0.283 4.633 4.350 0.000 0.000 0.305 164 T C 0.131 174.924 174.700 0.155 0.000 1.053 164 T CA -0.576 61.592 62.100 0.114 0.000 1.058 164 T CB 0.678 69.591 68.868 0.075 0.000 0.988 164 T HN 0.612 nan 8.240 nan 0.000 0.539 165 E N 1.310 121.560 120.200 0.084 0.000 2.408 165 E HA 0.058 4.408 4.350 0.000 0.000 0.259 165 E C 0.432 176.977 176.600 -0.091 0.000 1.110 165 E CA -0.132 56.298 56.400 0.049 0.000 0.929 165 E CB 0.403 30.117 29.700 0.023 0.000 0.971 165 E HN 0.649 nan 8.360 nan 0.000 0.438 166 Q N 1.072 120.721 119.800 -0.252 0.000 2.304 166 Q HA -0.068 4.272 4.340 0.000 0.000 0.301 166 Q C -0.282 175.588 176.000 -0.217 0.000 1.063 166 Q CA 0.447 55.982 55.803 -0.448 0.000 0.947 166 Q CB 0.223 28.712 28.738 -0.415 0.000 1.201 166 Q HN 0.354 nan 8.270 nan 0.000 0.389 167 D N 0.294 120.571 120.400 -0.204 0.000 2.443 167 D HA -0.054 4.586 4.640 0.000 0.000 0.239 167 D C 0.711 176.957 176.300 -0.089 0.000 1.136 167 D CA 0.389 54.322 54.000 -0.111 0.000 0.879 167 D CB 0.775 41.521 40.800 -0.089 0.000 1.195 167 D HN 0.506 nan 8.370 nan 0.000 0.443 168 S N 2.352 118.021 115.700 -0.053 0.000 2.522 168 S HA -0.033 4.437 4.470 0.000 0.000 0.227 168 S C 1.181 175.763 174.600 -0.029 0.000 0.986 168 S CA 0.434 58.614 58.200 -0.033 0.000 0.929 168 S CB 0.053 63.244 63.200 -0.015 0.000 0.769 168 S HN 0.484 nan 8.310 nan 0.000 0.529 169 K N 1.235 121.614 120.400 -0.036 0.000 2.240 169 K HA 0.102 4.422 4.320 0.000 0.000 0.202 169 K C 0.947 177.521 176.600 -0.044 0.000 1.053 169 K CA 1.081 57.349 56.287 -0.030 0.000 0.973 169 K CB 0.021 32.509 32.500 -0.021 0.000 0.924 169 K HN 0.518 nan 8.250 nan 0.000 0.477 170 D N -1.267 119.098 120.400 -0.059 0.000 2.500 170 D HA 0.095 4.735 4.640 0.000 0.000 0.217 170 D C -0.163 176.067 176.300 -0.117 0.000 1.159 170 D CA -0.105 53.853 54.000 -0.071 0.000 0.828 170 D CB 0.687 41.459 40.800 -0.046 0.000 1.039 170 D HN -0.083 nan 8.370 nan 0.000 0.512 171 S N -0.965 114.652 115.700 -0.138 0.000 3.261 171 S HA -0.195 4.275 4.470 0.000 0.000 0.287 171 S C 0.671 175.118 174.600 -0.256 0.000 1.281 171 S CA 1.130 59.208 58.200 -0.203 0.000 1.053 171 S CB -2.706 60.364 63.200 -0.217 0.000 1.251 171 S HN 0.848 nan 8.310 nan 0.000 0.659 172 T N -1.070 113.367 114.554 -0.195 0.000 2.824 172 T HA 0.700 5.050 4.350 0.000 0.000 0.277 172 T C -0.138 174.355 174.700 -0.346 0.000 0.975 172 T CA -0.494 61.514 62.100 -0.153 0.000 0.966 172 T CB 0.779 69.627 68.868 -0.033 0.000 1.054 172 T HN 0.193 nan 8.240 nan 0.000 0.533 173 Y N -0.781 119.334 120.300 -0.309 0.000 2.567 173 Y HA 0.633 5.183 4.550 0.000 0.000 0.333 173 Y C 0.588 176.204 175.900 -0.472 0.000 1.106 173 Y CA -0.844 56.994 58.100 -0.436 0.000 1.157 173 Y CB 2.447 40.490 38.460 -0.695 0.000 1.277 173 Y HN 0.739 nan 8.280 nan 0.000 0.490 174 S N 1.723 117.420 115.700 -0.006 0.000 2.599 174 S HA 0.726 5.196 4.470 0.000 0.000 0.294 174 S C -1.681 173.096 174.600 0.296 0.000 1.094 174 S CA -0.809 57.509 58.200 0.197 0.000 0.931 174 S CB 1.833 65.145 63.200 0.186 0.000 1.093 174 S HN 0.567 nan 8.310 nan 0.000 0.488 175 L N 2.097 123.590 121.223 0.451 0.000 2.422 175 L HA 0.749 5.089 4.340 0.000 0.000 0.264 175 L C -0.951 176.063 176.870 0.240 0.000 0.984 175 L CA -0.331 54.708 54.840 0.331 0.000 0.819 175 L CB 1.999 44.299 42.059 0.403 0.000 1.330 175 L HN 0.801 nan 8.230 nan 0.000 0.410 176 S N 1.879 117.695 115.700 0.193 0.000 2.482 176 S HA 0.659 5.129 4.470 0.000 0.000 0.303 176 S C -0.677 174.041 174.600 0.197 0.000 1.091 176 S CA -0.615 57.702 58.200 0.195 0.000 1.057 176 S CB 1.790 65.092 63.200 0.170 0.000 1.031 176 S HN 0.603 nan 8.310 nan 0.000 0.485 177 S N 1.878 117.730 115.700 0.253 0.000 2.498 177 S HA 0.636 5.106 4.470 0.000 0.000 0.317 177 S C -0.838 174.057 174.600 0.492 0.000 1.090 177 S CA -0.442 57.966 58.200 0.348 0.000 1.089 177 S CB 0.787 64.195 63.200 0.346 0.000 0.997 177 S HN 0.796 nan 8.310 nan 0.000 0.470 178 T N 5.479 120.222 114.554 0.315 0.000 2.770 178 T HA 0.412 4.762 4.350 0.000 0.000 0.283 178 T C -0.717 173.937 174.700 -0.077 0.000 0.988 178 T CA -0.391 61.802 62.100 0.154 0.000 0.957 178 T CB 0.906 69.819 68.868 0.075 0.000 0.930 178 T HN 0.547 nan 8.240 nan 0.000 0.443 179 L N 4.279 125.227 121.223 -0.457 0.000 2.264 179 L HA 0.553 4.893 4.340 0.000 0.000 0.289 179 L C -0.192 176.452 176.870 -0.377 0.000 1.044 179 L CA 0.268 54.686 54.840 -0.704 0.000 0.807 179 L CB 0.920 42.057 42.059 -1.536 0.000 1.192 179 L HN 0.557 nan 8.230 nan 0.000 0.425 180 T N 6.717 121.129 114.554 -0.237 0.000 2.770 180 T HA 0.687 5.037 4.350 0.000 0.000 0.283 180 T C -0.427 174.208 174.700 -0.108 0.000 0.988 180 T CA -0.308 61.702 62.100 -0.150 0.000 0.957 180 T CB 0.739 69.550 68.868 -0.096 0.000 0.930 180 T HN 0.451 nan 8.240 nan 0.000 0.443 181 L N 1.788 122.960 121.223 -0.085 0.000 2.350 181 L HA 0.641 4.981 4.340 0.000 0.000 0.260 181 L C 0.558 177.427 176.870 -0.001 0.000 1.015 181 L CA -1.295 53.533 54.840 -0.019 0.000 0.821 181 L CB 2.098 44.185 42.059 0.047 0.000 1.370 181 L HN 0.665 nan 8.230 nan 0.000 0.416 182 S N -0.310 115.412 115.700 0.036 0.000 2.579 182 S HA 0.093 4.563 4.470 0.000 0.000 0.275 182 S C 0.899 175.549 174.600 0.084 0.000 1.345 182 S CA -0.386 57.840 58.200 0.043 0.000 1.031 182 S CB 1.091 64.320 63.200 0.049 0.000 0.892 182 S HN 0.784 nan 8.310 nan 0.000 0.529 183 K N 1.464 121.904 120.400 0.066 0.000 2.127 183 K HA -0.217 4.103 4.320 0.000 0.000 0.208 183 K C 2.046 178.744 176.600 0.163 0.000 1.047 183 K CA 1.595 57.949 56.287 0.112 0.000 0.927 183 K CB -0.862 31.680 32.500 0.070 0.000 0.716 183 K HN 0.810 nan 8.250 nan 0.000 0.450 184 A N 1.618 124.509 122.820 0.118 0.000 1.855 184 A HA -0.164 4.156 4.320 0.000 0.000 0.215 184 A C 1.691 179.361 177.584 0.143 0.000 1.191 184 A CA 1.790 53.892 52.037 0.108 0.000 0.613 184 A CB -0.526 18.517 19.000 0.072 0.000 0.829 184 A HN 0.382 nan 8.150 nan 0.000 0.442 185 D N -1.202 119.300 120.400 0.170 0.000 2.106 185 D HA -0.212 4.428 4.640 0.000 0.000 0.191 185 D C 1.724 178.240 176.300 0.360 0.000 0.997 185 D CA 1.887 56.034 54.000 0.246 0.000 0.834 185 D CB -0.740 40.178 40.800 0.196 0.000 0.956 185 D HN 0.572 nan 8.370 nan 0.000 0.448 186 Y N 1.950 122.370 120.300 0.200 0.000 2.151 186 Y HA -0.227 4.323 4.550 0.000 0.000 0.284 186 Y C 2.003 178.063 175.900 0.266 0.000 1.166 186 Y CA 1.630 59.877 58.100 0.244 0.000 1.163 186 Y CB -0.009 38.492 38.460 0.069 0.000 0.974 186 Y HN -0.112 nan 8.280 nan 0.000 0.511 187 E N 0.414 120.693 120.200 0.132 0.000 2.268 187 E HA -0.151 4.199 4.350 0.000 0.000 0.195 187 E C 1.563 178.157 176.600 -0.011 0.000 0.995 187 E CA 1.152 57.561 56.400 0.014 0.000 0.836 187 E CB -0.171 29.573 29.700 0.073 0.000 0.763 187 E HN 0.578 nan 8.360 nan 0.000 0.491 188 K N -0.004 120.410 120.400 0.023 0.000 2.404 188 K HA 0.078 4.398 4.320 0.000 0.000 0.194 188 K C -0.015 176.366 176.600 -0.364 0.000 1.023 188 K CA 0.131 56.337 56.287 -0.134 0.000 1.094 188 K CB 0.294 32.698 32.500 -0.159 0.000 0.841 188 K HN 0.140 nan 8.250 nan 0.000 0.523 189 H N -1.353 117.694 119.070 -0.037 0.000 2.907 189 H HA 0.285 4.841 4.556 0.000 0.000 0.361 189 H C 0.442 175.718 175.328 -0.086 0.000 1.194 189 H CA -0.782 55.206 56.048 -0.100 0.000 1.152 189 H CB 2.014 31.661 29.762 -0.193 0.000 1.867 189 H HN -0.254 nan 8.280 nan 0.000 0.561 190 K N 0.070 120.454 120.400 -0.027 0.000 2.410 190 K HA 0.275 4.595 4.320 0.000 0.000 0.204 190 K C -0.651 175.948 176.600 -0.002 0.000 1.268 190 K CA 0.312 56.608 56.287 0.015 0.000 0.896 190 K CB 1.047 33.544 32.500 -0.006 0.000 1.401 190 K HN 0.266 nan 8.250 nan 0.000 0.479 191 V N 2.688 122.486 119.914 -0.193 0.000 2.370 191 V HA 0.317 4.437 4.120 0.000 0.000 0.279 191 V C -1.112 174.702 176.094 -0.466 0.000 1.029 191 V CA -0.618 61.560 62.300 -0.203 0.000 0.870 191 V CB 0.609 32.351 31.823 -0.136 0.000 0.984 191 V HN 0.120 nan 8.190 nan 0.000 0.451 192 Y N 2.786 122.807 120.300 -0.465 0.000 2.328 192 Y HA 0.756 5.306 4.550 -0.000 0.000 0.336 192 Y C 0.302 176.016 175.900 -0.309 0.000 0.960 192 Y CA -0.457 57.343 58.100 -0.500 0.000 1.134 192 Y CB 2.131 39.987 38.460 -1.007 0.000 1.166 192 Y HN 0.776 nan 8.280 nan 0.000 0.464 193 A N 2.159 125.014 122.820 0.059 0.000 2.449 193 A HA 0.755 5.075 4.320 0.000 0.000 0.302 193 A C -1.037 176.529 177.584 -0.029 0.000 1.048 193 A CA -0.776 51.270 52.037 0.014 0.000 0.708 193 A CB 0.532 19.504 19.000 -0.048 0.000 1.274 193 A HN 0.946 nan 8.150 nan 0.000 0.410 194 c N 0.866 119.304 118.600 -0.271 0.000 2.379 194 c HA 0.848 5.418 4.570 0.000 0.000 0.323 194 c C -0.344 173.530 174.090 -0.360 0.000 1.262 194 c CA -0.613 55.361 56.329 -0.592 0.000 1.581 194 c CB 0.603 42.396 42.510 -1.195 0.000 2.221 194 c HN 0.965 nan 8.230 nan 0.000 0.497 195 E N 2.424 122.435 120.200 -0.315 0.000 2.151 195 E HA 0.628 4.978 4.350 0.000 0.000 0.275 195 E C -1.279 175.193 176.600 -0.214 0.000 0.936 195 E CA -0.430 55.845 56.400 -0.209 0.000 0.777 195 E CB 1.744 31.360 29.700 -0.141 0.000 1.108 195 E HN 0.735 nan 8.360 nan 0.000 0.401 196 V N 3.820 123.622 119.914 -0.186 0.000 2.459 196 V HA 0.363 4.483 4.120 0.000 0.000 0.295 196 V C -0.179 175.842 176.094 -0.121 0.000 1.029 196 V CA -0.512 61.681 62.300 -0.179 0.000 0.874 196 V CB 1.961 33.655 31.823 -0.215 0.000 0.985 196 V HN 0.727 nan 8.190 nan 0.000 0.438 197 T N 4.646 119.144 114.554 -0.094 0.000 2.841 197 T HA 0.599 4.949 4.350 0.000 0.000 0.283 197 T C -1.030 173.678 174.700 0.013 0.000 1.000 197 T CA -0.342 61.730 62.100 -0.046 0.000 0.977 197 T CB 0.686 69.525 68.868 -0.049 0.000 0.979 197 T HN 0.806 nan 8.240 nan 0.000 0.446 198 H N 1.633 120.643 119.070 -0.101 0.000 3.094 198 H HA 0.158 4.714 4.556 -0.000 0.000 0.335 198 H C 0.194 175.497 175.328 -0.041 0.000 1.254 198 H CA -0.403 55.592 56.048 -0.089 0.000 1.240 198 H CB 1.744 31.420 29.762 -0.144 0.000 1.936 198 H HN 0.598 nan 8.280 nan 0.000 0.536 199 Q N 1.899 121.332 119.800 -0.611 0.000 2.368 199 Q HA -0.072 4.268 4.340 0.000 0.000 0.210 199 Q C 1.578 177.498 176.000 -0.132 0.000 0.982 199 Q CA 1.473 57.074 55.803 -0.337 0.000 0.884 199 Q CB 0.092 28.622 28.738 -0.347 0.000 0.933 199 Q HN 0.723 nan 8.270 nan 0.000 0.460 200 G N -0.564 108.262 108.800 0.043 0.000 2.920 200 G HA2 0.137 4.097 3.960 0.000 0.000 0.208 200 G HA3 0.137 4.097 3.960 0.000 0.000 0.208 200 G C 0.233 175.211 174.900 0.129 0.000 1.159 200 G CA -0.085 45.137 45.100 0.204 0.000 0.784 200 G HN 0.073 nan 8.290 nan 0.000 0.535 201 L N 0.831 122.106 121.223 0.087 0.000 2.346 201 L HA 0.292 4.632 4.340 0.000 0.000 0.276 201 L C 1.369 178.245 176.870 0.010 0.000 1.006 201 L CA -0.647 54.217 54.840 0.040 0.000 0.817 201 L CB 2.242 44.316 42.059 0.025 0.000 1.272 201 L HN 0.105 nan 8.230 nan 0.000 0.421 202 S N -0.497 115.205 115.700 0.003 0.000 2.496 202 S HA 0.136 4.606 4.470 0.000 0.000 0.224 202 S C 0.558 175.150 174.600 -0.013 0.000 0.996 202 S CA -0.178 58.019 58.200 -0.005 0.000 0.927 202 S CB 0.093 63.291 63.200 -0.003 0.000 0.774 202 S HN 0.557 nan 8.310 nan 0.000 0.524 203 S N 2.099 117.789 115.700 -0.018 0.000 2.564 203 S HA 0.619 5.089 4.470 0.000 0.000 0.274 203 S C -3.027 171.553 174.600 -0.034 0.000 1.124 203 S CA -1.280 56.905 58.200 -0.026 0.000 0.869 203 S CB 1.824 65.008 63.200 -0.027 0.000 1.105 203 S HN 0.194 nan 8.310 nan 0.000 0.472 204 P HA 0.265 nan 4.420 nan 0.000 0.270 204 P C -1.061 176.198 177.300 -0.069 0.000 1.223 204 P CA -0.288 62.778 63.100 -0.057 0.000 0.785 204 P CB 0.376 32.041 31.700 -0.060 0.000 0.923 205 V N 1.977 121.836 119.914 -0.092 0.000 2.459 205 V HA 0.385 4.505 4.120 0.000 0.000 0.295 205 V C 0.373 176.392 176.094 -0.126 0.000 1.029 205 V CA -0.176 62.060 62.300 -0.107 0.000 0.874 205 V CB 1.770 33.518 31.823 -0.125 0.000 0.985 205 V HN 0.577 nan 8.190 nan 0.000 0.438 206 T N 5.118 119.604 114.554 -0.113 0.000 2.824 206 T HA 0.513 4.863 4.350 0.000 0.000 0.282 206 T C -0.571 174.062 174.700 -0.112 0.000 0.993 206 T CA -0.779 61.250 62.100 -0.118 0.000 0.967 206 T CB 1.193 70.006 68.868 -0.091 0.000 0.960 206 T HN 0.402 nan 8.240 nan 0.000 0.441 207 K N 2.407 122.734 120.400 -0.122 0.000 2.292 207 K HA 0.720 5.040 4.320 0.000 0.000 0.257 207 K C -0.251 176.334 176.600 -0.025 0.000 0.940 207 K CA -0.663 55.574 56.287 -0.082 0.000 0.811 207 K CB 1.989 34.423 32.500 -0.110 0.000 1.120 207 K HN 0.784 nan 8.250 nan 0.000 0.428 208 S N 1.611 117.330 115.700 0.031 0.000 2.697 208 S HA 0.877 5.347 4.470 0.000 0.000 0.289 208 S C -0.808 173.911 174.600 0.199 0.000 1.149 208 S CA -0.828 57.405 58.200 0.055 0.000 0.850 208 S CB 1.365 64.564 63.200 -0.002 0.000 1.151 208 S HN 0.506 nan 8.310 nan 0.000 0.491 209 F N -0.830 119.213 119.950 0.155 0.000 2.668 209 F HA 0.741 5.268 4.527 -0.000 0.000 0.309 209 F C -1.503 174.412 175.800 0.192 0.000 1.117 209 F CA -1.045 57.045 58.000 0.151 0.000 0.951 209 F CB 1.061 40.151 39.000 0.150 0.000 1.323 209 F HN 0.499 nan 8.300 nan 0.000 0.451 210 N N 2.196 121.156 118.700 0.434 0.000 2.437 210 N HA 0.282 5.022 4.740 0.000 0.000 0.259 210 N C -0.847 174.933 175.510 0.449 0.000 0.983 210 N CA -0.616 52.631 53.050 0.327 0.000 0.937 210 N CB 1.288 39.881 38.487 0.176 0.000 1.122 210 N HN 0.736 nan 8.380 nan 0.000 0.499 211 R N 2.079 122.862 120.500 0.473 0.000 2.566 211 R HA 0.295 4.635 4.340 0.000 0.000 0.273 211 R C 0.442 176.846 176.300 0.173 0.000 0.981 211 R CA 1.038 57.335 56.100 0.328 0.000 1.091 211 R CB -0.224 30.139 30.300 0.106 0.000 0.924 211 R HN 0.754 nan 8.270 nan 0.000 0.411 212 G N 0.000 108.881 108.800 0.136 0.000 5.446 212 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 212 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 212 G CA 0.000 45.153 45.100 0.089 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925