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 2dcy_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASTDYWQNWT DGGGIVNAVN GSGGNYSVNW SNTGNFVVGK GWTTGSPFRT DATA SEQUENCE INYNAGVWAP NGNGYLTLYG WTRSPLIEYY VVDSWGTYRP TGTYKGTVKS DATA SEQUENCE DGGTYDIYTT TRYNAPSIDG DRTTFTQYWS VRQSKRPTGS NATITFSNHV DATA SEQUENCE NAWKSHGMNL GSNWAYQVMA TEGYQSSGSS NVTVW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.853 177.584 0.449 0.000 1.274 1 A CA 0.000 52.279 52.037 0.404 0.000 0.836 1 A CB 0.000 19.230 19.000 0.384 0.000 0.831 2 S N 1.281 117.187 115.700 0.343 0.000 2.580 2 S HA 0.558 5.028 4.470 0.001 0.000 0.274 2 S C 0.789 175.555 174.600 0.277 0.000 1.329 2 S CA 0.399 58.755 58.200 0.261 0.000 1.036 2 S CB 0.712 64.017 63.200 0.174 0.000 0.919 2 S HN 1.270 nan 8.310 nan 0.000 0.515 3 T N -0.894 113.685 114.554 0.041 0.000 2.899 3 T HA 0.491 4.842 4.350 0.001 0.000 0.284 3 T C -0.044 174.597 174.700 -0.099 0.000 1.004 3 T CA -0.663 61.260 62.100 -0.295 0.000 1.043 3 T CB 1.041 69.687 68.868 -0.370 0.000 1.013 3 T HN 0.652 nan 8.240 nan 0.000 0.518 4 D N -1.344 118.998 120.400 -0.098 0.000 2.516 4 D HA 0.124 4.765 4.640 0.001 0.000 0.241 4 D C -0.581 175.781 176.300 0.104 0.000 1.246 4 D CA -0.347 53.684 54.000 0.053 0.000 0.808 4 D CB -0.291 40.592 40.800 0.138 0.000 1.147 4 D HN 0.584 nan 8.370 nan 0.000 0.527 5 Y N 0.607 120.876 120.300 -0.052 0.000 2.442 5 Y HA 0.468 5.018 4.550 0.001 0.000 0.344 5 Y C -1.766 174.164 175.900 0.050 0.000 0.976 5 Y CA -1.269 56.831 58.100 0.000 0.000 1.040 5 Y CB 1.804 40.269 38.460 0.009 0.000 1.228 5 Y HN 0.097 nan 8.280 nan 0.000 0.451 6 W N 8.577 129.573 121.300 -0.507 0.000 2.600 6 W HA 0.463 5.123 4.660 0.001 0.000 0.325 6 W C -1.795 174.459 176.519 -0.441 0.000 1.034 6 W CA -0.856 56.279 57.345 -0.351 0.000 1.226 6 W CB 1.988 31.281 29.460 -0.277 0.000 1.379 6 W HN 0.702 nan 8.180 nan 0.000 0.466 7 Q N 4.858 124.207 119.800 -0.751 0.000 2.333 7 Q HA 0.310 4.650 4.340 0.001 0.000 0.268 7 Q C -1.849 173.500 176.000 -1.085 0.000 1.007 7 Q CA -0.478 54.886 55.803 -0.731 0.000 0.810 7 Q CB 1.724 30.272 28.738 -0.315 0.000 1.264 7 Q HN 0.585 nan 8.270 nan 0.000 0.452 8 N N 4.292 122.524 118.700 -0.780 0.000 2.576 8 N HA 0.365 5.106 4.740 0.001 0.000 0.269 8 N C -2.106 173.334 175.510 -0.117 0.000 1.058 8 N CA -0.537 52.217 53.050 -0.493 0.000 0.860 8 N CB 0.712 38.974 38.487 -0.374 0.000 1.249 8 N HN 0.706 nan 8.380 nan 0.000 0.525 9 W N 3.804 125.000 121.300 -0.174 0.000 2.702 9 W HA 0.529 5.190 4.660 0.001 0.000 0.331 9 W C -1.092 175.439 176.519 0.020 0.000 1.049 9 W CA -0.392 56.912 57.345 -0.067 0.000 1.230 9 W CB 1.860 31.292 29.460 -0.046 0.000 1.408 9 W HN 0.168 nan 8.180 nan 0.000 0.492 10 T N 3.474 117.359 114.554 -1.115 0.000 2.909 10 T HA 0.162 4.512 4.350 0.001 0.000 0.299 10 T C 0.243 174.011 174.700 -1.553 0.000 1.073 10 T CA -0.322 61.112 62.100 -1.111 0.000 0.999 10 T CB 1.151 69.738 68.868 -0.468 0.000 1.098 10 T HN 0.540 nan 8.240 nan 0.000 0.477 11 D N 1.480 121.188 120.400 -1.153 0.000 2.363 11 D HA 0.231 4.872 4.640 0.001 0.000 0.226 11 D C 1.498 177.652 176.300 -0.242 0.000 1.020 11 D CA 0.941 54.633 54.000 -0.513 0.000 0.892 11 D CB -0.382 40.352 40.800 -0.109 0.000 0.900 11 D HN 1.094 nan 8.370 nan 0.000 0.531 12 G N -1.217 107.424 108.800 -0.265 0.000 2.213 12 G HA2 -0.144 3.817 3.960 0.001 0.000 0.226 12 G HA3 -0.144 3.817 3.960 0.001 0.000 0.226 12 G C 0.609 175.451 174.900 -0.097 0.000 0.992 12 G CA -0.087 44.925 45.100 -0.147 0.000 0.632 12 G HN 0.792 nan 8.290 nan 0.000 0.511 13 G N 0.010 108.760 108.800 -0.084 0.000 2.444 13 G HA2 0.697 4.658 3.960 0.001 0.000 0.268 13 G HA3 0.697 4.658 3.960 0.001 0.000 0.268 13 G C 1.161 176.032 174.900 -0.048 0.000 1.203 13 G CA 1.279 46.352 45.100 -0.046 0.000 0.835 13 G HN 1.838 nan 8.290 nan 0.000 0.543 14 G N 0.355 109.133 108.800 -0.037 0.000 2.601 14 G HA2 -0.147 3.813 3.960 0.001 0.000 0.261 14 G HA3 -0.147 3.813 3.960 0.001 0.000 0.261 14 G C -0.289 174.579 174.900 -0.053 0.000 1.289 14 G CA 0.183 45.264 45.100 -0.033 0.000 0.920 14 G HN 0.947 nan 8.290 nan 0.000 0.571 15 I N 0.161 120.699 120.570 -0.052 0.000 2.466 15 I HA 0.506 4.677 4.170 0.001 0.000 0.289 15 I C 0.007 176.068 176.117 -0.094 0.000 1.026 15 I CA -0.646 60.615 61.300 -0.065 0.000 1.078 15 I CB 1.542 39.517 38.000 -0.042 0.000 1.249 15 I HN 0.408 nan 8.210 nan 0.000 0.429 16 V N 5.799 125.630 119.914 -0.139 0.000 2.349 16 V HA 0.310 4.431 4.120 0.001 0.000 0.284 16 V C 0.017 176.068 176.094 -0.072 0.000 1.014 16 V CA -0.647 61.529 62.300 -0.206 0.000 0.826 16 V CB 1.581 33.164 31.823 -0.399 0.000 1.009 16 V HN 0.677 nan 8.190 nan 0.000 0.431 17 N N 4.331 123.033 118.700 0.002 0.000 2.801 17 N HA 0.524 5.265 4.740 0.001 0.000 0.235 17 N C -0.241 175.345 175.510 0.127 0.000 1.069 17 N CA -0.104 52.978 53.050 0.054 0.000 0.946 17 N CB 1.183 39.697 38.487 0.045 0.000 1.212 17 N HN 0.778 nan 8.380 nan 0.000 0.509 18 A N 2.356 125.276 122.820 0.167 0.000 2.292 18 A HA 0.657 4.978 4.320 0.001 0.000 0.319 18 A C -0.686 177.107 177.584 0.349 0.000 1.206 18 A CA -0.559 51.672 52.037 0.324 0.000 0.835 18 A CB 0.929 20.135 19.000 0.343 0.000 1.164 18 A HN 0.338 nan 8.150 nan 0.000 0.505 19 V N 3.471 123.575 119.914 0.316 0.000 2.444 19 V HA 0.250 4.371 4.120 0.001 0.000 0.294 19 V C -0.199 175.794 176.094 -0.168 0.000 1.022 19 V CA -0.935 61.413 62.300 0.081 0.000 0.850 19 V CB 1.724 33.582 31.823 0.059 0.000 0.992 19 V HN 0.921 nan 8.190 nan 0.000 0.426 20 N N 4.092 122.394 118.700 -0.663 0.000 2.415 20 N HA 0.281 5.022 4.740 0.001 0.000 0.250 20 N C 0.304 175.537 175.510 -0.461 0.000 1.127 20 N CA 0.273 52.654 53.050 -1.115 0.000 0.945 20 N CB 1.406 38.802 38.487 -1.818 0.000 1.196 20 N HN 0.800 nan 8.380 nan 0.000 0.499 21 G N 1.471 110.129 108.800 -0.236 0.000 2.525 21 G HA2 0.181 4.142 3.960 0.001 0.000 0.287 21 G HA3 0.181 4.142 3.960 0.001 0.000 0.287 21 G C -0.373 174.474 174.900 -0.089 0.000 1.350 21 G CA -0.555 44.483 45.100 -0.104 0.000 1.039 21 G HN 0.561 nan 8.290 nan 0.000 0.513 22 S N -1.030 114.642 115.700 -0.046 0.000 2.576 22 S HA 0.473 4.943 4.470 0.001 0.000 0.276 22 S C 1.325 175.919 174.600 -0.010 0.000 1.339 22 S CA 0.984 59.164 58.200 -0.034 0.000 1.039 22 S CB -0.198 62.988 63.200 -0.024 0.000 0.902 22 S HN 2.243 nan 8.310 nan 0.000 0.516 23 G N 4.064 112.859 108.800 -0.007 0.000 2.591 23 G HA2 -0.261 3.699 3.960 0.001 0.000 0.298 23 G HA3 -0.261 3.699 3.960 0.001 0.000 0.298 23 G C 0.811 175.739 174.900 0.046 0.000 1.195 23 G CA 0.327 45.439 45.100 0.019 0.000 0.989 23 G HN 1.717 nan 8.290 nan 0.000 0.551 24 G N 0.825 109.682 108.800 0.095 0.000 3.141 24 G HA2 0.304 4.264 3.960 0.001 0.000 0.218 24 G HA3 0.304 4.264 3.960 0.001 0.000 0.218 24 G C 0.561 175.588 174.900 0.212 0.000 1.170 24 G CA 0.899 46.098 45.100 0.164 0.000 0.769 24 G HN 0.780 nan 8.290 nan 0.000 0.546 25 N N 0.047 118.835 118.700 0.147 0.000 2.509 25 N HA 0.441 5.182 4.740 0.001 0.000 0.287 25 N C -1.111 174.521 175.510 0.204 0.000 1.121 25 N CA -0.410 52.726 53.050 0.145 0.000 0.977 25 N CB 1.264 39.794 38.487 0.072 0.000 1.167 25 N HN 0.222 nan 8.380 nan 0.000 0.476 26 Y N -0.831 119.542 120.300 0.123 0.000 2.638 26 Y HA 0.544 5.095 4.550 0.001 0.000 0.335 26 Y C -1.293 174.727 175.900 0.201 0.000 1.155 26 Y CA -1.090 57.088 58.100 0.130 0.000 1.046 26 Y CB 0.734 39.374 38.460 0.300 0.000 1.303 26 Y HN 0.438 nan 8.280 nan 0.000 0.460 27 S N 0.703 116.609 115.700 0.343 0.000 2.595 27 S HA 0.910 5.381 4.470 0.001 0.000 0.281 27 S C -1.824 173.042 174.600 0.444 0.000 1.117 27 S CA -0.737 57.623 58.200 0.267 0.000 0.873 27 S CB 1.797 65.093 63.200 0.160 0.000 1.108 27 S HN 1.020 nan 8.310 nan 0.000 0.477 28 V N 1.855 122.021 119.914 0.420 0.000 2.686 28 V HA 0.563 4.683 4.120 0.001 0.000 0.306 28 V C -1.027 175.330 176.094 0.437 0.000 1.065 28 V CA -0.769 61.804 62.300 0.455 0.000 0.894 28 V CB 1.804 33.962 31.823 0.558 0.000 1.004 28 V HN 0.976 nan 8.190 nan 0.000 0.424 29 N N 3.669 122.551 118.700 0.302 0.000 2.354 29 N HA 0.586 5.327 4.740 0.001 0.000 0.287 29 N C -1.387 174.239 175.510 0.194 0.000 1.016 29 N CA -0.387 52.767 53.050 0.174 0.000 0.871 29 N CB 2.804 41.319 38.487 0.048 0.000 1.299 29 N HN 0.860 nan 8.380 nan 0.000 0.482 30 W N 1.314 122.550 121.300 -0.107 0.000 2.962 30 W HA 0.709 5.370 4.660 0.001 0.000 0.341 30 W C -0.919 175.527 176.519 -0.122 0.000 1.155 30 W CA -1.028 56.190 57.345 -0.212 0.000 1.165 30 W CB 0.823 30.010 29.460 -0.455 0.000 1.435 30 W HN 0.398 nan 8.180 nan 0.000 0.546 31 S N 1.513 117.241 115.700 0.046 0.000 2.533 31 S HA 0.342 4.813 4.470 0.001 0.000 0.271 31 S C -0.549 174.069 174.600 0.031 0.000 1.143 31 S CA -0.946 57.240 58.200 -0.024 0.000 0.891 31 S CB 1.237 64.393 63.200 -0.075 0.000 1.105 31 S HN 0.894 nan 8.310 nan 0.000 0.468 32 N N 0.723 119.439 118.700 0.026 0.000 2.727 32 N HA -0.157 4.584 4.740 0.001 0.000 0.249 32 N C 0.310 175.833 175.510 0.022 0.000 1.048 32 N CA 1.624 54.680 53.050 0.011 0.000 0.714 32 N CB -2.072 36.406 38.487 -0.016 0.000 0.959 32 N HN 1.127 nan 8.380 nan 0.000 0.544 33 T N -4.046 110.560 114.554 0.086 0.000 2.824 33 T HA 0.634 4.985 4.350 0.001 0.000 0.277 33 T C 1.334 176.039 174.700 0.009 0.000 0.975 33 T CA -0.109 62.044 62.100 0.087 0.000 0.966 33 T CB 1.985 71.007 68.868 0.258 0.000 1.054 33 T HN 0.188 nan 8.240 nan 0.000 0.533 34 G N -0.040 108.777 108.800 0.028 0.000 3.137 34 G HA2 0.251 4.212 3.960 0.001 0.000 0.163 34 G HA3 0.251 4.212 3.960 0.001 0.000 0.163 34 G C -0.193 174.795 174.900 0.145 0.000 1.602 34 G CA -0.783 44.333 45.100 0.026 0.000 1.067 34 G HN 0.942 nan 8.290 nan 0.000 0.568 35 N N -0.554 118.295 118.700 0.248 0.000 2.473 35 N HA 0.522 5.263 4.740 0.001 0.000 0.291 35 N C -1.330 174.283 175.510 0.171 0.000 1.083 35 N CA -0.489 52.731 53.050 0.284 0.000 0.951 35 N CB 1.104 39.835 38.487 0.406 0.000 1.164 35 N HN 0.338 nan 8.380 nan 0.000 0.480 36 F N 0.297 120.276 119.950 0.048 0.000 2.668 36 F HA 0.672 5.200 4.527 0.001 0.000 0.309 36 F C -1.905 173.939 175.800 0.073 0.000 1.117 36 F CA -0.868 57.116 58.000 -0.028 0.000 0.951 36 F CB 0.961 39.839 39.000 -0.204 0.000 1.323 36 F HN 0.014 nan 8.300 nan 0.000 0.451 37 V N 2.543 122.588 119.914 0.219 0.000 2.655 37 V HA 0.655 4.776 4.120 0.001 0.000 0.301 37 V C -1.183 174.900 176.094 -0.018 0.000 1.082 37 V CA -0.684 61.583 62.300 -0.054 0.000 0.899 37 V CB 1.509 33.199 31.823 -0.222 0.000 1.014 37 V HN 0.863 nan 8.190 nan 0.000 0.429 38 V N 3.020 122.878 119.914 -0.094 0.000 2.656 38 V HA 1.045 5.166 4.120 0.001 0.000 0.307 38 V C 0.411 176.258 176.094 -0.412 0.000 1.051 38 V CA 0.106 62.226 62.300 -0.300 0.000 0.893 38 V CB 1.913 33.655 31.823 -0.135 0.000 0.999 38 V HN 1.144 nan 8.190 nan 0.000 0.426 39 G N 2.914 111.300 108.800 -0.689 0.000 2.523 39 G HA2 0.582 4.543 3.960 0.001 0.000 0.291 39 G HA3 0.582 4.543 3.960 0.001 0.000 0.291 39 G C -2.004 172.641 174.900 -0.424 0.000 1.450 39 G CA -0.730 44.006 45.100 -0.607 0.000 0.790 39 G HN 0.620 nan 8.290 nan 0.000 0.496 40 K N -0.510 119.770 120.400 -0.200 0.000 2.316 40 K HA 0.786 5.106 4.320 0.001 0.000 0.251 40 K C 0.372 176.924 176.600 -0.080 0.000 0.934 40 K CA 0.148 56.460 56.287 0.042 0.000 0.802 40 K CB 2.038 34.664 32.500 0.210 0.000 1.171 40 K HN 1.166 nan 8.250 nan 0.000 0.426 41 G N 2.368 111.037 108.800 -0.219 0.000 2.649 41 G HA2 0.159 4.119 3.960 0.001 0.000 0.078 41 G HA3 0.159 4.119 3.960 0.001 0.000 0.078 41 G C -1.758 172.717 174.900 -0.708 0.000 1.110 41 G CA -0.626 44.041 45.100 -0.722 0.000 1.269 41 G HN 0.486 nan 8.290 nan 0.000 0.581 42 W N 0.671 122.071 121.300 0.166 0.000 2.915 42 W HA 0.483 5.144 4.660 0.001 0.000 0.337 42 W C 0.712 177.283 176.519 0.086 0.000 1.102 42 W CA -0.184 57.245 57.345 0.140 0.000 1.224 42 W CB 1.684 31.185 29.460 0.068 0.000 1.416 42 W HN 0.486 nan 8.180 nan 0.000 0.503 43 T N 1.082 115.836 114.554 0.334 0.000 2.746 43 T HA -0.098 4.253 4.350 0.001 0.000 0.267 43 T C 0.801 175.594 174.700 0.155 0.000 1.039 43 T CA 1.491 63.723 62.100 0.221 0.000 1.142 43 T CB -0.041 69.010 68.868 0.304 0.000 0.866 43 T HN 0.192 nan 8.240 nan 0.000 0.444 44 T N 2.381 117.046 114.554 0.185 0.000 2.929 44 T HA 0.524 4.875 4.350 0.001 0.000 0.331 44 T C 0.562 175.310 174.700 0.080 0.000 1.120 44 T CA -0.660 61.515 62.100 0.125 0.000 0.973 44 T CB 0.969 69.884 68.868 0.078 0.000 1.036 44 T HN 0.314 nan 8.240 nan 0.000 0.502 45 G N 1.898 110.789 108.800 0.153 0.000 2.614 45 G HA2 0.413 4.373 3.960 0.001 0.000 0.239 45 G HA3 0.413 4.373 3.960 0.001 0.000 0.239 45 G C -0.216 174.467 174.900 -0.362 0.000 1.240 45 G CA -0.324 44.843 45.100 0.112 0.000 0.842 45 G HN 0.645 nan 8.290 nan 0.000 0.584 46 S N 0.708 115.988 115.700 -0.699 0.000 2.549 46 S HA 0.652 5.122 4.470 0.001 0.000 0.280 46 S C -1.868 172.021 174.600 -1.185 0.000 1.109 46 S CA -1.369 56.050 58.200 -1.301 0.000 0.905 46 S CB 2.514 65.022 63.200 -1.154 0.000 1.081 46 S HN 0.344 nan 8.310 nan 0.000 0.477 47 P HA 0.138 nan 4.420 nan 0.000 0.242 47 P C 0.286 177.382 177.300 -0.341 0.000 1.197 47 P CA 0.426 63.195 63.100 -0.552 0.000 0.765 47 P CB -0.409 31.120 31.700 -0.285 0.000 0.936 48 F N -2.379 117.420 119.950 -0.252 0.000 2.775 48 F HA 0.496 5.023 4.527 0.001 0.000 0.313 48 F C 0.482 176.195 175.800 -0.145 0.000 1.121 48 F CA -1.824 56.064 58.000 -0.186 0.000 1.206 48 F CB -0.635 38.250 39.000 -0.191 0.000 1.052 48 F HN -0.368 nan 8.300 nan 0.000 0.524 49 R N 1.374 121.747 120.500 -0.211 0.000 2.537 49 R HA 0.297 4.638 4.340 0.001 0.000 0.280 49 R C -0.547 175.710 176.300 -0.072 0.000 1.058 49 R CA 0.187 56.159 56.100 -0.214 0.000 1.057 49 R CB 0.612 30.654 30.300 -0.430 0.000 0.973 49 R HN 0.187 nan 8.270 nan 0.000 0.438 50 T N 5.891 120.388 114.554 -0.095 0.000 2.733 50 T HA 0.331 4.682 4.350 0.001 0.000 0.294 50 T C -0.263 174.377 174.700 -0.100 0.000 0.956 50 T CA -0.368 61.701 62.100 -0.051 0.000 0.987 50 T CB 0.367 69.218 68.868 -0.029 0.000 0.920 50 T HN 0.361 nan 8.240 nan 0.000 0.470 51 I N 4.487 125.036 120.570 -0.035 0.000 2.321 51 I HA 0.303 4.473 4.170 0.001 0.000 0.291 51 I C 0.229 176.324 176.117 -0.037 0.000 0.998 51 I CA -0.414 60.910 61.300 0.039 0.000 1.227 51 I CB 1.013 39.099 38.000 0.144 0.000 1.368 51 I HN 0.533 nan 8.210 nan 0.000 0.466 52 N N 6.163 124.711 118.700 -0.254 0.000 2.430 52 N HA 0.675 5.415 4.740 0.001 0.000 0.292 52 N C -1.240 173.826 175.510 -0.739 0.000 1.051 52 N CA -0.636 51.966 53.050 -0.745 0.000 0.917 52 N CB 1.386 38.912 38.487 -1.602 0.000 1.164 52 N HN 0.559 nan 8.380 nan 0.000 0.484 53 Y N -1.102 118.802 120.300 -0.659 0.000 2.625 53 Y HA 0.612 5.162 4.550 0.001 0.000 0.338 53 Y C -1.786 174.101 175.900 -0.022 0.000 1.123 53 Y CA -1.274 56.653 58.100 -0.288 0.000 1.046 53 Y CB 1.535 39.973 38.460 -0.036 0.000 1.299 53 Y HN 0.353 nan 8.280 nan 0.000 0.464 54 N N 1.578 120.476 118.700 0.331 0.000 2.519 54 N HA 0.504 5.245 4.740 0.001 0.000 0.286 54 N C -1.750 173.956 175.510 0.326 0.000 1.079 54 N CA -0.217 52.987 53.050 0.257 0.000 0.878 54 N CB 2.004 40.699 38.487 0.347 0.000 1.375 54 N HN 1.082 nan 8.380 nan 0.000 0.514 55 A N 2.463 125.485 122.820 0.338 0.000 2.650 55 A HA 0.468 4.789 4.320 0.001 0.000 0.320 55 A C 1.347 179.068 177.584 0.228 0.000 1.466 55 A CA -0.132 52.082 52.037 0.296 0.000 1.099 55 A CB -0.445 18.751 19.000 0.327 0.000 1.136 55 A HN 0.744 nan 8.150 nan 0.000 0.532 56 G N 1.135 110.042 108.800 0.178 0.000 2.448 56 G HA2 0.171 4.131 3.960 0.001 0.000 0.219 56 G HA3 0.171 4.131 3.960 0.001 0.000 0.219 56 G C 0.432 175.420 174.900 0.147 0.000 1.127 56 G CA 1.129 46.313 45.100 0.141 0.000 0.766 56 G HN 0.651 nan 8.290 nan 0.000 0.552 57 V N -0.212 119.812 119.914 0.183 0.000 2.623 57 V HA 0.454 4.575 4.120 0.001 0.000 0.304 57 V C -1.399 174.901 176.094 0.343 0.000 1.054 57 V CA -1.041 61.375 62.300 0.194 0.000 0.882 57 V CB 2.203 34.106 31.823 0.133 0.000 1.002 57 V HN 0.344 nan 8.190 nan 0.000 0.424 58 W N 6.141 127.507 121.300 0.110 0.000 2.517 58 W HA 0.713 5.373 4.660 0.001 0.000 0.301 58 W C -0.691 175.899 176.519 0.118 0.000 1.002 58 W CA -0.742 56.692 57.345 0.148 0.000 1.415 58 W CB 1.685 31.232 29.460 0.146 0.000 1.275 58 W HN 0.644 nan 8.180 nan 0.000 0.413 59 A N 7.895 130.454 122.820 -0.435 0.000 3.355 59 A HA 0.352 4.672 4.320 0.001 0.000 0.290 59 A C -2.716 174.537 177.584 -0.552 0.000 0.973 59 A CA -1.062 50.724 52.037 -0.419 0.000 0.933 59 A CB 0.314 19.186 19.000 -0.214 0.000 1.138 59 A HN 0.284 nan 8.150 nan 0.000 0.490 60 P HA 0.081 nan 4.420 nan 0.000 0.276 60 P C -0.720 176.432 177.300 -0.246 0.000 1.230 60 P CA -0.023 62.852 63.100 -0.375 0.000 0.776 60 P CB 0.763 32.321 31.700 -0.237 0.000 0.888 61 N N 2.077 120.650 118.700 -0.212 0.000 2.816 61 N HA 0.408 5.148 4.740 0.001 0.000 0.236 61 N C 0.166 175.671 175.510 -0.010 0.000 1.076 61 N CA -0.161 52.812 53.050 -0.128 0.000 0.902 61 N CB -0.011 38.362 38.487 -0.189 0.000 1.149 61 N HN 0.709 nan 8.380 nan 0.000 0.506 62 G N 2.210 111.047 108.800 0.061 0.000 2.337 62 G HA2 -0.240 3.720 3.960 0.001 0.000 0.197 62 G HA3 -0.240 3.720 3.960 0.001 0.000 0.197 62 G C -1.165 173.868 174.900 0.222 0.000 1.238 62 G CA -0.872 44.306 45.100 0.130 0.000 1.119 62 G HN 0.542 nan 8.290 nan 0.000 0.514 63 N N 1.617 120.464 118.700 0.245 0.000 2.406 63 N HA 0.587 5.327 4.740 0.001 0.000 0.251 63 N C 0.170 175.839 175.510 0.265 0.000 1.069 63 N CA 0.909 54.134 53.050 0.292 0.000 0.947 63 N CB 0.667 39.301 38.487 0.245 0.000 1.111 63 N HN 1.461 nan 8.380 nan 0.000 0.497 64 G N 2.009 111.019 108.800 0.350 0.000 2.704 64 G HA2 0.520 4.481 3.960 0.001 0.000 0.293 64 G HA3 0.520 4.481 3.960 0.001 0.000 0.293 64 G C -1.974 173.320 174.900 0.656 0.000 1.421 64 G CA -0.405 44.891 45.100 0.326 0.000 0.870 64 G HN 0.324 nan 8.290 nan 0.000 0.492 65 Y N -0.267 120.345 120.300 0.520 0.000 2.429 65 Y HA 0.654 5.204 4.550 0.001 0.000 0.342 65 Y C -0.246 175.730 175.900 0.127 0.000 1.004 65 Y CA -1.835 56.512 58.100 0.411 0.000 1.075 65 Y CB 2.228 40.862 38.460 0.290 0.000 1.214 65 Y HN 0.451 nan 8.280 nan 0.000 0.455 66 L N 2.926 124.069 121.223 -0.132 0.000 2.295 66 L HA 0.731 5.072 4.340 0.001 0.000 0.281 66 L C -0.415 176.362 176.870 -0.154 0.000 1.018 66 L CA 0.157 54.687 54.840 -0.517 0.000 0.841 66 L CB 0.920 42.182 42.059 -1.327 0.000 1.218 66 L HN 0.716 nan 8.230 nan 0.000 0.424 67 T N 4.461 118.992 114.554 -0.039 0.000 2.982 67 T HA 0.396 4.746 4.350 0.001 0.000 0.321 67 T C -1.208 173.514 174.700 0.037 0.000 1.229 67 T CA -0.571 61.581 62.100 0.087 0.000 1.044 67 T CB 0.886 69.945 68.868 0.318 0.000 1.184 67 T HN 0.570 nan 8.240 nan 0.000 0.477 68 L N 4.718 125.952 121.223 0.019 0.000 2.483 68 L HA 0.606 4.946 4.340 0.001 0.000 0.276 68 L C -1.221 175.624 176.870 -0.042 0.000 1.213 68 L CA 0.301 55.130 54.840 -0.018 0.000 0.843 68 L CB 0.212 42.227 42.059 -0.073 0.000 1.107 68 L HN 0.741 nan 8.230 nan 0.000 0.487 69 Y N 3.911 124.011 120.300 -0.334 0.000 2.479 69 Y HA 0.708 5.258 4.550 0.001 0.000 0.338 69 Y C -0.304 175.115 175.900 -0.801 0.000 1.055 69 Y CA -0.097 57.599 58.100 -0.674 0.000 1.023 69 Y CB 1.696 39.867 38.460 -0.482 0.000 1.287 69 Y HN 0.805 nan 8.280 nan 0.000 0.447 70 G N 2.381 109.880 108.800 -2.167 0.000 2.488 70 G HA2 0.431 4.392 3.960 0.001 0.000 0.301 70 G HA3 0.431 4.392 3.960 0.001 0.000 0.301 70 G C -2.556 171.091 174.900 -2.088 0.000 1.339 70 G CA -0.893 43.089 45.100 -1.865 0.000 0.803 70 G HN 0.548 nan 8.290 nan 0.000 0.482 71 W N -0.178 120.428 121.300 -1.156 0.000 2.950 71 W HA 0.673 5.334 4.660 0.001 0.000 0.340 71 W C 0.247 176.453 176.519 -0.522 0.000 1.139 71 W CA -0.336 56.512 57.345 -0.827 0.000 1.188 71 W CB 2.588 31.514 29.460 -0.890 0.000 1.426 71 W HN 0.762 nan 8.180 nan 0.000 0.531 72 T N -0.875 113.533 114.554 -0.242 0.000 2.916 72 T HA 0.800 5.151 4.350 0.001 0.000 0.292 72 T C -0.534 174.010 174.700 -0.260 0.000 1.064 72 T CA -1.125 60.724 62.100 -0.417 0.000 1.011 72 T CB 2.105 70.545 68.868 -0.713 0.000 1.152 72 T HN 0.451 nan 8.240 nan 0.000 0.510 73 R N -0.012 120.328 120.500 -0.266 0.000 2.873 73 R HA 0.682 5.023 4.340 0.001 0.000 0.264 73 R C -0.210 175.988 176.300 -0.169 0.000 1.026 73 R CA -0.822 55.165 56.100 -0.188 0.000 1.002 73 R CB 1.490 31.694 30.300 -0.160 0.000 1.174 73 R HN 0.895 nan 8.270 nan 0.000 0.488 74 S N 0.987 116.618 115.700 -0.115 0.000 3.697 74 S HA -0.072 4.399 4.470 0.001 0.000 0.388 74 S C -2.239 172.314 174.600 -0.079 0.000 0.941 74 S CA -0.226 57.926 58.200 -0.080 0.000 1.247 74 S CB -0.717 62.445 63.200 -0.063 0.000 0.904 74 S HN 0.473 nan 8.310 nan 0.000 0.518 75 P HA 0.441 nan 4.420 nan 0.000 0.280 75 P C -0.227 177.002 177.300 -0.118 0.000 1.272 75 P CA -0.959 62.096 63.100 -0.076 0.000 0.819 75 P CB 0.639 32.313 31.700 -0.042 0.000 1.122 76 L N 1.745 122.918 121.223 -0.083 0.000 2.456 76 L HA 0.224 4.565 4.340 0.001 0.000 0.277 76 L C -0.594 176.238 176.870 -0.063 0.000 1.124 76 L CA 0.620 55.416 54.840 -0.073 0.000 0.880 76 L CB -1.180 40.852 42.059 -0.044 0.000 1.192 76 L HN 0.132 nan 8.230 nan 0.000 0.463 77 I N 4.822 125.302 120.570 -0.150 0.000 2.569 77 I HA 0.313 4.484 4.170 0.001 0.000 0.290 77 I C -0.317 175.489 176.117 -0.518 0.000 1.088 77 I CA -0.489 60.610 61.300 -0.336 0.000 1.047 77 I CB 1.916 39.575 38.000 -0.569 0.000 1.237 77 I HN 0.577 nan 8.210 nan 0.000 0.421 78 E N 6.449 126.167 120.200 -0.803 0.000 2.174 78 E HA 0.450 4.800 4.350 0.001 0.000 0.282 78 E C -1.677 174.338 176.600 -0.975 0.000 0.992 78 E CA -0.432 55.075 56.400 -1.488 0.000 0.803 78 E CB 1.194 29.929 29.700 -1.609 0.000 1.090 78 E HN 0.464 nan 8.360 nan 0.000 0.396 79 Y N 2.307 121.991 120.300 -1.027 0.000 2.570 79 Y HA 0.645 5.196 4.550 0.001 0.000 0.345 79 Y C -1.752 173.745 175.900 -0.671 0.000 1.014 79 Y CA -1.212 56.520 58.100 -0.612 0.000 1.063 79 Y CB 0.992 39.379 38.460 -0.121 0.000 1.272 79 Y HN 0.326 nan 8.280 nan 0.000 0.477 80 Y N 0.625 120.873 120.300 -0.086 0.000 2.470 80 Y HA 0.617 5.168 4.550 0.001 0.000 0.341 80 Y C -1.232 174.826 175.900 0.263 0.000 1.021 80 Y CA -1.371 56.704 58.100 -0.041 0.000 1.025 80 Y CB 2.702 40.962 38.460 -0.333 0.000 1.266 80 Y HN 0.582 nan 8.280 nan 0.000 0.448 81 V N 4.228 124.336 119.914 0.322 0.000 2.305 81 V HA 0.293 4.414 4.120 0.001 0.000 0.275 81 V C -0.721 175.523 176.094 0.250 0.000 1.020 81 V CA -0.856 61.549 62.300 0.175 0.000 0.811 81 V CB 1.044 32.732 31.823 -0.224 0.000 1.031 81 V HN 0.547 nan 8.190 nan 0.000 0.439 82 V N 3.914 124.054 119.914 0.377 0.000 2.408 82 V HA 0.242 4.363 4.120 0.001 0.000 0.267 82 V C 0.787 177.142 176.094 0.436 0.000 1.047 82 V CA 0.079 62.590 62.300 0.352 0.000 0.937 82 V CB 1.195 33.176 31.823 0.264 0.000 0.999 82 V HN 0.765 nan 8.190 nan 0.000 0.472 83 D N 1.849 122.436 120.400 0.311 0.000 2.324 83 D HA 0.133 4.774 4.640 0.001 0.000 0.212 83 D C 0.926 177.325 176.300 0.166 0.000 0.984 83 D CA 0.826 54.999 54.000 0.289 0.000 0.885 83 D CB 0.878 41.829 40.800 0.251 0.000 0.996 83 D HN 0.564 nan 8.370 nan 0.000 0.505 84 S N -1.636 114.114 115.700 0.082 0.000 2.671 84 S HA 0.663 5.134 4.470 0.001 0.000 0.277 84 S C -1.940 172.855 174.600 0.325 0.000 1.165 84 S CA -0.874 57.273 58.200 -0.088 0.000 0.822 84 S CB 0.805 63.817 63.200 -0.313 0.000 1.150 84 S HN 0.186 nan 8.310 nan 0.000 0.479 85 W N -0.280 121.315 121.300 0.491 0.000 2.874 85 W HA 0.801 5.462 4.660 0.001 0.000 0.403 85 W C 0.074 176.983 176.519 0.650 0.000 1.144 85 W CA -0.359 57.372 57.345 0.644 0.000 1.175 85 W CB -0.024 29.683 29.460 0.412 0.000 1.483 85 W HN 0.820 nan 8.180 nan 0.000 0.591 86 G N -0.090 109.149 108.800 0.732 0.000 3.223 86 G HA2 0.326 4.286 3.960 0.001 0.000 0.198 86 G HA3 0.326 4.286 3.960 0.001 0.000 0.198 86 G C 0.755 175.922 174.900 0.445 0.000 1.980 86 G CA 0.506 45.853 45.100 0.411 0.000 0.828 86 G HN 0.873 nan 8.290 nan 0.000 0.680 87 T N -2.916 111.871 114.554 0.388 0.000 3.081 87 T HA 0.167 4.518 4.350 0.001 0.000 0.255 87 T C 0.139 175.091 174.700 0.420 0.000 1.113 87 T CA 0.462 62.767 62.100 0.343 0.000 1.082 87 T CB -0.105 68.906 68.868 0.238 0.000 0.939 87 T HN 0.228 nan 8.240 nan 0.000 0.506 88 Y N 1.855 122.360 120.300 0.343 0.000 2.338 88 Y HA 0.568 5.119 4.550 0.001 0.000 0.333 88 Y C -0.307 175.600 175.900 0.012 0.000 0.968 88 Y CA -2.228 55.976 58.100 0.172 0.000 1.123 88 Y CB 1.296 39.848 38.460 0.153 0.000 1.165 88 Y HN -0.042 nan 8.280 nan 0.000 0.452 89 R N 8.457 128.371 120.500 -0.977 0.000 2.202 89 R HA 0.403 4.744 4.340 0.001 0.000 0.334 89 R C -2.689 172.700 176.300 -1.519 0.000 1.036 89 R CA -1.985 53.207 56.100 -1.513 0.000 0.878 89 R CB 0.659 30.156 30.300 -1.338 0.000 1.067 89 R HN 0.457 nan 8.270 nan 0.000 0.457 90 P HA 0.053 nan 4.420 nan 0.000 0.271 90 P C -0.928 175.655 177.300 -1.195 0.000 1.220 90 P CA 0.048 62.423 63.100 -1.208 0.000 0.768 90 P CB 1.419 32.352 31.700 -1.278 0.000 0.848 91 T N 0.004 113.867 114.554 -1.152 0.000 2.865 91 T HA 0.834 5.185 4.350 0.001 0.000 0.294 91 T C -0.064 173.946 174.700 -1.150 0.000 1.119 91 T CA -0.529 60.648 62.100 -1.538 0.000 1.007 91 T CB 2.051 70.225 68.868 -1.157 0.000 1.225 91 T HN 0.499 nan 8.240 nan 0.000 0.515 92 G N -0.058 108.079 108.800 -1.105 0.000 2.827 92 G HA2 0.527 4.488 3.960 0.001 0.000 0.202 92 G HA3 0.527 4.488 3.960 0.001 0.000 0.202 92 G C -0.930 173.932 174.900 -0.064 0.000 1.185 92 G CA -0.573 44.282 45.100 -0.408 0.000 0.920 92 G HN 0.856 nan 8.290 nan 0.000 0.550 93 T N 1.337 115.935 114.554 0.074 0.000 2.752 93 T HA 0.292 4.643 4.350 0.001 0.000 0.295 93 T C -0.622 174.224 174.700 0.244 0.000 0.923 93 T CA 0.209 62.388 62.100 0.131 0.000 1.112 93 T CB 0.217 69.124 68.868 0.066 0.000 0.884 93 T HN 0.353 nan 8.240 nan 0.000 0.525 94 Y N 4.397 124.787 120.300 0.149 0.000 2.465 94 Y HA 0.157 4.708 4.550 0.002 0.000 0.331 94 Y C 1.098 176.937 175.900 -0.102 0.000 1.102 94 Y CA -0.088 58.035 58.100 0.038 0.000 1.358 94 Y CB 0.595 39.080 38.460 0.041 0.000 1.213 94 Y HN 0.445 nan 8.280 nan 0.000 0.525 95 K N 4.096 123.918 120.400 -0.962 0.000 2.306 95 K HA 0.464 4.785 4.320 0.001 0.000 0.200 95 K C 0.647 176.503 176.600 -1.241 0.000 1.083 95 K CA 0.780 56.523 56.287 -0.906 0.000 0.959 95 K CB 0.440 32.479 32.500 -0.769 0.000 0.994 95 K HN 0.895 nan 8.250 nan 0.000 0.492 96 G N 0.521 108.406 108.800 -1.524 0.000 2.344 96 G HA2 0.160 4.120 3.960 0.001 0.000 0.282 96 G HA3 0.160 4.120 3.960 0.001 0.000 0.282 96 G C -1.385 173.270 174.900 -0.408 0.000 1.281 96 G CA -0.220 44.396 45.100 -0.807 0.000 0.877 96 G HN 0.097 nan 8.290 nan 0.000 0.494 97 T N -2.950 111.569 114.554 -0.059 0.000 2.906 97 T HA 0.827 5.178 4.350 0.001 0.000 0.295 97 T C -1.189 173.571 174.700 0.101 0.000 1.075 97 T CA -0.426 61.712 62.100 0.063 0.000 1.005 97 T CB 1.900 70.839 68.868 0.117 0.000 1.136 97 T HN 1.989 nan 8.240 nan 0.000 0.498 98 V N 0.780 120.774 119.914 0.135 0.000 2.808 98 V HA 0.636 4.757 4.120 0.001 0.000 0.308 98 V C -1.486 174.688 176.094 0.134 0.000 1.099 98 V CA -0.915 61.430 62.300 0.075 0.000 0.920 98 V CB 2.102 33.899 31.823 -0.044 0.000 1.014 98 V HN 1.015 nan 8.190 nan 0.000 0.425 99 K N 3.492 123.931 120.400 0.066 0.000 2.183 99 K HA 0.751 5.071 4.320 0.001 0.000 0.274 99 K C -0.777 175.852 176.600 0.048 0.000 1.009 99 K CA -0.173 56.176 56.287 0.104 0.000 0.888 99 K CB 1.712 34.246 32.500 0.058 0.000 1.078 99 K HN 0.658 nan 8.250 nan 0.000 0.459 100 S N 2.072 117.866 115.700 0.157 0.000 2.535 100 S HA 0.136 4.607 4.470 0.001 0.000 0.272 100 S C -1.362 173.368 174.600 0.216 0.000 1.149 100 S CA -0.690 57.557 58.200 0.079 0.000 0.888 100 S CB 0.792 63.894 63.200 -0.164 0.000 1.110 100 S HN 0.812 nan 8.310 nan 0.000 0.463 101 D N 2.558 123.036 120.400 0.130 0.000 2.701 101 D HA -0.190 4.451 4.640 0.001 0.000 0.235 101 D C 0.953 177.340 176.300 0.144 0.000 1.155 101 D CA 1.686 55.770 54.000 0.140 0.000 0.649 101 D CB -1.515 39.395 40.800 0.185 0.000 1.050 101 D HN 1.496 nan 8.370 nan 0.000 0.425 102 G N -1.394 107.472 108.800 0.110 0.000 2.205 102 G HA2 -0.193 3.768 3.960 0.001 0.000 0.261 102 G HA3 -0.193 3.768 3.960 0.001 0.000 0.261 102 G C 0.559 175.507 174.900 0.080 0.000 0.980 102 G CA 0.644 45.793 45.100 0.082 0.000 0.632 102 G HN 0.961 nan 8.290 nan 0.000 0.533 103 G N -1.434 107.440 108.800 0.125 0.000 2.568 103 G HA2 0.695 4.655 3.960 0.001 0.000 0.313 103 G HA3 0.695 4.655 3.960 0.001 0.000 0.313 103 G C -0.688 174.249 174.900 0.061 0.000 1.227 103 G CA 0.330 45.446 45.100 0.027 0.000 0.979 103 G HN 0.581 nan 8.290 nan 0.000 0.486 104 T N 0.470 114.998 114.554 -0.043 0.000 2.797 104 T HA 0.531 4.882 4.350 0.001 0.000 0.279 104 T C -1.416 173.258 174.700 -0.045 0.000 0.991 104 T CA 0.026 62.158 62.100 0.053 0.000 0.979 104 T CB 0.894 69.794 68.868 0.053 0.000 0.943 104 T HN 0.311 nan 8.240 nan 0.000 0.444 105 Y N 1.065 121.453 120.300 0.146 0.000 2.393 105 Y HA 0.391 4.942 4.550 0.001 0.000 0.341 105 Y C 0.410 176.376 175.900 0.110 0.000 0.988 105 Y CA -1.240 56.970 58.100 0.182 0.000 1.078 105 Y CB 1.207 39.846 38.460 0.299 0.000 1.203 105 Y HN 0.520 nan 8.280 nan 0.000 0.453 106 D N 3.025 123.540 120.400 0.191 0.000 2.255 106 D HA 0.355 4.996 4.640 0.001 0.000 0.249 106 D C -0.363 175.812 176.300 -0.209 0.000 1.078 106 D CA 0.057 54.029 54.000 -0.047 0.000 0.896 106 D CB 1.621 42.323 40.800 -0.164 0.000 1.194 106 D HN 0.398 nan 8.370 nan 0.000 0.429 107 I N 2.232 122.559 120.570 -0.406 0.000 2.377 107 I HA 0.256 4.427 4.170 0.001 0.000 0.293 107 I C -0.727 175.023 176.117 -0.613 0.000 0.987 107 I CA -0.629 60.484 61.300 -0.313 0.000 1.185 107 I CB 0.662 38.532 38.000 -0.216 0.000 1.341 107 I HN 0.184 nan 8.210 nan 0.000 0.455 108 Y N 2.623 122.915 120.300 -0.013 0.000 2.545 108 Y HA 0.574 5.124 4.550 0.001 0.000 0.348 108 Y C 0.327 176.263 175.900 0.060 0.000 1.002 108 Y CA -1.000 57.080 58.100 -0.033 0.000 1.039 108 Y CB 2.222 40.620 38.460 -0.103 0.000 1.271 108 Y HN 0.516 nan 8.280 nan 0.000 0.467 109 T N -1.619 113.065 114.554 0.217 0.000 2.912 109 T HA 0.869 5.220 4.350 0.001 0.000 0.288 109 T C -0.444 174.399 174.700 0.238 0.000 1.030 109 T CA -0.695 61.557 62.100 0.254 0.000 1.020 109 T CB 1.834 70.777 68.868 0.125 0.000 1.056 109 T HN 0.756 nan 8.240 nan 0.000 0.480 110 T N -1.376 113.351 114.554 0.289 0.000 2.864 110 T HA 0.694 5.044 4.350 0.001 0.000 0.299 110 T C -0.795 173.964 174.700 0.098 0.000 1.166 110 T CA -0.844 61.358 62.100 0.170 0.000 1.007 110 T CB 1.664 70.656 68.868 0.206 0.000 1.219 110 T HN 0.664 nan 8.240 nan 0.000 0.506 111 T N 2.023 116.585 114.554 0.012 0.000 2.807 111 T HA 0.605 4.956 4.350 0.001 0.000 0.279 111 T C -0.476 174.132 174.700 -0.153 0.000 0.993 111 T CA -0.927 61.132 62.100 -0.069 0.000 0.970 111 T CB 0.984 69.836 68.868 -0.026 0.000 0.950 111 T HN 0.452 nan 8.240 nan 0.000 0.441 112 R N 2.201 122.453 120.500 -0.413 0.000 2.407 112 R HA 0.447 4.787 4.340 0.001 0.000 0.303 112 R C -1.400 174.710 176.300 -0.315 0.000 0.981 112 R CA -0.701 55.113 56.100 -0.477 0.000 0.905 112 R CB 1.673 31.395 30.300 -0.963 0.000 1.099 112 R HN 0.714 nan 8.270 nan 0.000 0.459 113 Y N 1.665 121.832 120.300 -0.222 0.000 2.354 113 Y HA 0.136 4.687 4.550 0.001 0.000 0.330 113 Y C -0.335 175.537 175.900 -0.047 0.000 1.011 113 Y CA -0.503 57.529 58.100 -0.114 0.000 1.099 113 Y CB 1.184 39.595 38.460 -0.082 0.000 1.179 113 Y HN 0.864 nan 8.280 nan 0.000 0.442 114 N N 2.994 121.464 118.700 -0.384 0.000 2.714 114 N HA -0.197 4.544 4.740 0.001 0.000 0.253 114 N C -1.192 174.310 175.510 -0.013 0.000 1.024 114 N CA 0.651 53.595 53.050 -0.178 0.000 0.726 114 N CB -0.530 37.883 38.487 -0.123 0.000 0.908 114 N HN 0.631 nan 8.380 nan 0.000 0.542 115 A N 0.269 123.111 122.820 0.036 0.000 2.423 115 A HA 0.807 5.128 4.320 0.001 0.000 0.304 115 A C -2.530 175.182 177.584 0.213 0.000 1.104 115 A CA -1.422 50.691 52.037 0.128 0.000 0.757 115 A CB 1.631 20.698 19.000 0.112 0.000 1.313 115 A HN 0.006 nan 8.150 nan 0.000 0.423 116 P HA 0.312 nan 4.420 nan 0.000 0.271 116 P C -0.237 177.112 177.300 0.083 0.000 1.216 116 P CA 0.265 63.421 63.100 0.093 0.000 0.776 116 P CB 1.269 33.002 31.700 0.054 0.000 0.881 117 S N 1.406 117.008 115.700 -0.164 0.000 2.752 117 S HA 0.350 4.821 4.470 0.001 0.000 0.284 117 S C 1.212 175.367 174.600 -0.742 0.000 1.189 117 S CA -0.769 57.097 58.200 -0.555 0.000 0.835 117 S CB 0.198 62.942 63.200 -0.760 0.000 1.192 117 S HN 0.402 nan 8.310 nan 0.000 0.506 118 I N -1.844 117.945 120.570 -1.301 0.000 2.850 118 I HA 0.097 4.268 4.170 0.001 0.000 0.266 118 I C 0.465 176.255 176.117 -0.545 0.000 1.257 118 I CA 1.265 62.022 61.300 -0.905 0.000 1.465 118 I CB -0.532 36.785 38.000 -1.139 0.000 1.091 118 I HN 0.371 nan 8.210 nan 0.000 0.467 119 D N 1.400 121.511 120.400 -0.483 0.000 2.349 119 D HA 0.371 5.012 4.640 0.001 0.000 0.214 119 D C 0.915 177.102 176.300 -0.188 0.000 1.063 119 D CA 0.888 54.718 54.000 -0.283 0.000 0.847 119 D CB 1.051 41.711 40.800 -0.232 0.000 0.933 119 D HN 0.611 nan 8.370 nan 0.000 0.513 120 G N -0.087 108.600 108.800 -0.187 0.000 2.369 120 G HA2 -0.099 3.862 3.960 0.001 0.000 0.293 120 G HA3 -0.099 3.862 3.960 0.001 0.000 0.293 120 G C -0.511 174.348 174.900 -0.068 0.000 1.301 120 G CA -0.583 44.453 45.100 -0.106 0.000 0.913 120 G HN -0.189 nan 8.290 nan 0.000 0.540 121 D N -0.138 120.247 120.400 -0.025 0.000 2.234 121 D HA 0.071 4.711 4.640 0.001 0.000 0.205 121 D C 0.898 177.214 176.300 0.028 0.000 0.962 121 D CA 0.941 54.950 54.000 0.014 0.000 0.855 121 D CB 0.217 41.035 40.800 0.029 0.000 0.951 121 D HN 0.171 nan 8.370 nan 0.000 0.500 122 R N 0.706 121.209 120.500 0.005 0.000 2.607 122 R HA 0.280 4.621 4.340 0.001 0.000 0.278 122 R C -0.372 175.909 176.300 -0.032 0.000 1.637 122 R CA -0.190 55.906 56.100 -0.007 0.000 1.325 122 R CB 0.910 31.198 30.300 -0.020 0.000 1.211 122 R HN 0.070 nan 8.270 nan 0.000 0.565 123 T N -2.253 112.309 114.554 0.013 0.000 2.865 123 T HA 0.624 4.975 4.350 0.001 0.000 0.294 123 T C -0.228 174.507 174.700 0.059 0.000 1.119 123 T CA -0.620 61.504 62.100 0.039 0.000 1.007 123 T CB 2.458 71.382 68.868 0.092 0.000 1.225 123 T HN 0.079 nan 8.240 nan 0.000 0.515 124 T N 2.214 116.805 114.554 0.061 0.000 2.824 124 T HA 0.755 5.106 4.350 0.001 0.000 0.282 124 T C -1.195 173.618 174.700 0.189 0.000 0.993 124 T CA -0.554 61.538 62.100 -0.013 0.000 0.967 124 T CB 0.320 69.113 68.868 -0.125 0.000 0.960 124 T HN 0.737 nan 8.240 nan 0.000 0.441 125 F N -0.972 118.989 119.950 0.018 0.000 2.773 125 F HA 0.730 5.258 4.527 0.001 0.000 0.314 125 F C -0.753 175.042 175.800 -0.007 0.000 1.160 125 F CA -1.212 56.789 58.000 0.003 0.000 0.920 125 F CB 0.731 39.751 39.000 0.033 0.000 1.323 125 F HN 0.297 nan 8.300 nan 0.000 0.457 126 T N 1.135 115.757 114.554 0.113 0.000 2.867 126 T HA 0.449 4.800 4.350 0.001 0.000 0.282 126 T C -0.875 173.806 174.700 -0.031 0.000 1.000 126 T CA -0.646 61.457 62.100 0.004 0.000 1.042 126 T CB 1.441 70.320 68.868 0.018 0.000 0.973 126 T HN 0.574 nan 8.240 nan 0.000 0.465 127 Q N 1.613 121.406 119.800 -0.011 0.000 2.293 127 Q HA 0.416 4.757 4.340 0.001 0.000 0.261 127 Q C -1.269 174.695 176.000 -0.059 0.000 0.960 127 Q CA -0.823 54.905 55.803 -0.125 0.000 0.882 127 Q CB 1.281 30.005 28.738 -0.023 0.000 1.275 127 Q HN 0.531 nan 8.270 nan 0.000 0.445 128 Y N 1.032 121.064 120.300 -0.446 0.000 2.360 128 Y HA 0.415 4.966 4.550 0.001 0.000 0.337 128 Y C -0.810 174.712 175.900 -0.630 0.000 1.039 128 Y CA -1.711 56.022 58.100 -0.611 0.000 1.109 128 Y CB 0.866 38.693 38.460 -1.055 0.000 1.201 128 Y HN 0.563 nan 8.280 nan 0.000 0.458 129 W N 0.513 121.718 121.300 -0.158 0.000 2.883 129 W HA 0.652 5.313 4.660 0.002 0.000 0.335 129 W C -0.605 176.061 176.519 0.245 0.000 1.083 129 W CA -0.626 56.791 57.345 0.121 0.000 1.233 129 W CB 1.913 31.458 29.460 0.142 0.000 1.412 129 W HN 0.209 nan 8.180 nan 0.000 0.490 130 S N 1.706 117.845 115.700 0.733 0.000 2.449 130 S HA 0.706 5.177 4.470 0.001 0.000 0.310 130 S C -0.947 174.020 174.600 0.611 0.000 1.096 130 S CA -0.682 57.904 58.200 0.644 0.000 1.095 130 S CB 1.181 64.697 63.200 0.527 0.000 1.007 130 S HN 0.219 nan 8.310 nan 0.000 0.474 131 V N 4.202 124.454 119.914 0.564 0.000 2.483 131 V HA 0.428 4.549 4.120 0.001 0.000 0.297 131 V C 0.345 176.657 176.094 0.363 0.000 1.027 131 V CA -0.909 61.645 62.300 0.424 0.000 0.855 131 V CB 1.499 33.440 31.823 0.196 0.000 0.995 131 V HN 0.778 nan 8.190 nan 0.000 0.424 132 R N 2.410 123.092 120.500 0.302 0.000 2.679 132 R HA 0.078 4.419 4.340 0.001 0.000 0.268 132 R C 1.198 177.579 176.300 0.134 0.000 1.044 132 R CA 0.258 56.279 56.100 -0.131 0.000 1.105 132 R CB 0.545 30.745 30.300 -0.167 0.000 0.989 132 R HN 0.745 nan 8.270 nan 0.000 0.447 133 Q N 0.391 120.216 119.800 0.041 0.000 2.230 133 Q HA 0.005 4.346 4.340 0.001 0.000 0.202 133 Q C -0.116 176.022 176.000 0.231 0.000 0.963 133 Q CA 0.831 56.704 55.803 0.116 0.000 0.866 133 Q CB 0.444 29.219 28.738 0.063 0.000 0.931 133 Q HN 0.448 nan 8.270 nan 0.000 0.452 134 S N -0.409 115.426 115.700 0.225 0.000 2.595 134 S HA 0.341 4.811 4.470 0.001 0.000 0.281 134 S C -0.991 173.653 174.600 0.073 0.000 1.117 134 S CA -0.915 57.412 58.200 0.212 0.000 0.873 134 S CB 1.965 65.213 63.200 0.080 0.000 1.108 134 S HN 0.016 nan 8.310 nan 0.000 0.477 135 K N 1.373 121.639 120.400 -0.223 0.000 2.448 135 K HA 0.146 4.466 4.320 0.001 0.000 0.278 135 K C 0.221 176.731 176.600 -0.150 0.000 1.009 135 K CA -0.005 56.011 56.287 -0.451 0.000 0.995 135 K CB 0.503 32.652 32.500 -0.585 0.000 0.917 135 K HN 0.375 nan 8.250 nan 0.000 0.481 136 R N 3.532 123.982 120.500 -0.082 0.000 2.389 136 R HA 0.102 4.443 4.340 0.001 0.000 0.295 136 R C -2.218 174.090 176.300 0.014 0.000 1.075 136 R CA -1.528 54.573 56.100 0.001 0.000 1.005 136 R CB 0.359 30.705 30.300 0.078 0.000 0.987 136 R HN 0.328 nan 8.270 nan 0.000 0.452 137 P HA -0.023 nan 4.420 nan 0.000 0.265 137 P C -0.886 176.457 177.300 0.073 0.000 1.187 137 P CA 0.201 63.329 63.100 0.048 0.000 0.766 137 P CB 0.794 32.516 31.700 0.037 0.000 0.820 138 T N -1.368 113.251 114.554 0.108 0.000 2.932 138 T HA 0.631 4.981 4.350 0.001 0.000 0.289 138 T C 0.800 175.574 174.700 0.124 0.000 1.039 138 T CA -0.051 62.134 62.100 0.142 0.000 1.024 138 T CB 1.785 70.792 68.868 0.230 0.000 1.090 138 T HN 0.682 nan 8.240 nan 0.000 0.496 139 G N 0.740 109.614 108.800 0.124 0.000 2.231 139 G HA2 -0.115 3.845 3.960 0.001 0.000 0.206 139 G HA3 -0.115 3.845 3.960 0.001 0.000 0.206 139 G C 0.136 175.085 174.900 0.082 0.000 0.996 139 G CA 0.062 45.226 45.100 0.107 0.000 0.645 139 G HN 1.015 nan 8.290 nan 0.000 0.498 140 S N 0.355 116.090 115.700 0.058 0.000 2.689 140 S HA 0.663 5.134 4.470 0.001 0.000 0.306 140 S C -0.125 174.490 174.600 0.026 0.000 1.104 140 S CA -0.753 57.477 58.200 0.050 0.000 0.973 140 S CB 1.155 64.377 63.200 0.037 0.000 1.121 140 S HN 0.341 nan 8.310 nan 0.000 0.523 141 N N 1.683 120.425 118.700 0.070 0.000 2.458 141 N HA 0.437 5.177 4.740 0.001 0.000 0.258 141 N C -0.496 174.950 175.510 -0.106 0.000 1.219 141 N CA 0.180 53.276 53.050 0.076 0.000 0.902 141 N CB 0.452 39.083 38.487 0.239 0.000 1.076 141 N HN 0.704 nan 8.380 nan 0.000 0.455 142 A N 1.338 123.947 122.820 -0.351 0.000 2.435 142 A HA 0.749 5.070 4.320 0.001 0.000 0.304 142 A C -0.477 176.867 177.584 -0.399 0.000 1.064 142 A CA -0.619 51.158 52.037 -0.433 0.000 0.727 142 A CB 1.298 19.828 19.000 -0.782 0.000 1.284 142 A HN 0.468 nan 8.150 nan 0.000 0.415 143 T N 1.618 116.078 114.554 -0.156 0.000 2.863 143 T HA 0.588 4.939 4.350 0.001 0.000 0.285 143 T C -0.596 174.155 174.700 0.085 0.000 1.009 143 T CA -0.071 61.995 62.100 -0.058 0.000 0.989 143 T CB 0.899 69.749 68.868 -0.030 0.000 1.004 143 T HN 0.437 nan 8.240 nan 0.000 0.455 144 I N 2.661 123.309 120.570 0.130 0.000 2.359 144 I HA 0.224 4.395 4.170 0.001 0.000 0.284 144 I C 0.244 176.440 176.117 0.131 0.000 1.018 144 I CA -0.566 60.834 61.300 0.168 0.000 1.173 144 I CB 1.408 39.505 38.000 0.162 0.000 1.326 144 I HN 0.548 nan 8.210 nan 0.000 0.462 145 T N 6.780 121.411 114.554 0.129 0.000 3.185 145 T HA 0.049 4.400 4.350 0.001 0.000 0.287 145 T C 0.920 175.701 174.700 0.136 0.000 1.051 145 T CA -0.158 61.991 62.100 0.083 0.000 1.051 145 T CB -0.185 68.694 68.868 0.019 0.000 1.034 145 T HN 0.395 nan 8.240 nan 0.000 0.685 146 F N 3.331 123.257 119.950 -0.039 0.000 2.269 146 F HA -0.146 4.382 4.527 0.001 0.000 0.301 146 F C 2.421 178.126 175.800 -0.159 0.000 1.082 146 F CA 1.329 59.276 58.000 -0.088 0.000 1.360 146 F CB -0.492 38.420 39.000 -0.147 0.000 1.041 146 F HN 0.553 nan 8.300 nan 0.000 0.512 147 S N 0.001 115.588 115.700 -0.187 0.000 2.400 147 S HA -0.228 4.243 4.470 0.001 0.000 0.232 147 S C 1.853 176.242 174.600 -0.352 0.000 1.025 147 S CA 1.336 59.364 58.200 -0.285 0.000 0.993 147 S CB -0.771 62.361 63.200 -0.114 0.000 0.808 147 S HN 0.436 nan 8.310 nan 0.000 0.478 148 N N 1.584 120.095 118.700 -0.315 0.000 2.188 148 N HA -0.066 4.675 4.740 0.001 0.000 0.184 148 N C 1.645 176.792 175.510 -0.606 0.000 1.018 148 N CA 1.480 54.290 53.050 -0.400 0.000 0.858 148 N CB -0.641 37.615 38.487 -0.385 0.000 0.989 148 N HN 0.627 nan 8.380 nan 0.000 0.426 149 H N 0.130 118.831 119.070 -0.615 0.000 2.333 149 H HA 0.051 4.608 4.556 0.001 0.000 0.302 149 H C 2.124 176.618 175.328 -1.391 0.000 1.075 149 H CA 0.868 56.305 56.048 -1.019 0.000 1.348 149 H CB -0.213 28.918 29.762 -1.051 0.000 1.393 149 H HN -0.025 nan 8.280 nan 0.000 0.509 150 V N 2.099 121.324 119.914 -1.149 0.000 2.332 150 V HA -0.256 3.865 4.120 0.001 0.000 0.248 150 V C 2.084 177.947 176.094 -0.385 0.000 1.055 150 V CA 1.768 63.591 62.300 -0.796 0.000 1.038 150 V CB -0.358 31.022 31.823 -0.739 0.000 0.651 150 V HN 0.444 nan 8.190 nan 0.000 0.450 151 N N 0.401 118.885 118.700 -0.361 0.000 2.142 151 N HA -0.061 4.679 4.740 0.001 0.000 0.186 151 N C 1.894 177.301 175.510 -0.172 0.000 1.023 151 N CA 1.592 54.512 53.050 -0.216 0.000 0.852 151 N CB -0.526 37.839 38.487 -0.204 0.000 0.998 151 N HN 0.483 nan 8.380 nan 0.000 0.424 152 A N 0.755 123.447 122.820 -0.214 0.000 1.902 152 A HA -0.122 4.199 4.320 0.001 0.000 0.217 152 A C 1.862 179.528 177.584 0.137 0.000 1.181 152 A CA 1.042 53.036 52.037 -0.071 0.000 0.623 152 A CB -0.899 18.061 19.000 -0.066 0.000 0.818 152 A HN 0.298 nan 8.150 nan 0.000 0.443 153 W N 0.202 121.464 121.300 -0.065 0.000 2.338 153 W HA -0.110 4.551 4.660 0.001 0.000 0.304 153 W C 2.253 178.695 176.519 -0.129 0.000 1.212 153 W CA 1.174 58.457 57.345 -0.104 0.000 1.264 153 W CB -0.987 28.358 29.460 -0.192 0.000 1.142 153 W HN 0.408 nan 8.180 nan 0.000 0.512 154 K N 0.829 121.285 120.400 0.094 0.000 2.103 154 K HA -0.206 4.114 4.320 0.001 0.000 0.207 154 K C 2.257 178.826 176.600 -0.052 0.000 1.048 154 K CA 2.158 58.451 56.287 0.010 0.000 0.930 154 K CB -0.337 32.151 32.500 -0.020 0.000 0.716 154 K HN 0.078 nan 8.250 nan 0.000 0.444 155 S N -0.813 114.816 115.700 -0.119 0.000 2.474 155 S HA -0.132 4.339 4.470 0.001 0.000 0.235 155 S C 0.988 175.356 174.600 -0.386 0.000 0.997 155 S CA 0.928 58.974 58.200 -0.258 0.000 0.949 155 S CB -0.393 62.603 63.200 -0.340 0.000 0.766 155 S HN 0.483 nan 8.310 nan 0.000 0.517 156 H N 0.438 119.474 119.070 -0.056 0.000 2.505 156 H HA 0.460 5.017 4.556 0.001 0.000 0.289 156 H C 1.514 176.787 175.328 -0.092 0.000 1.052 156 H CA 0.072 56.069 56.048 -0.085 0.000 1.156 156 H CB 0.191 29.881 29.762 -0.120 0.000 1.507 156 H HN 0.502 nan 8.280 nan 0.000 0.548 157 G N 1.017 109.809 108.800 -0.013 0.000 2.155 157 G HA2 -0.349 3.612 3.960 0.001 0.000 0.257 157 G HA3 -0.349 3.612 3.960 0.001 0.000 0.257 157 G C 0.231 175.111 174.900 -0.034 0.000 0.983 157 G CA 0.113 45.204 45.100 -0.016 0.000 0.676 157 G HN 0.326 nan 8.290 nan 0.000 0.528 158 M N 1.752 121.290 119.600 -0.103 0.000 2.261 158 M HA 0.291 4.771 4.480 0.001 0.000 0.349 158 M C -0.076 176.192 176.300 -0.052 0.000 1.305 158 M CA -0.266 54.849 55.300 -0.309 0.000 1.240 158 M CB 0.399 32.465 32.600 -0.891 0.000 1.394 158 M HN 0.069 nan 8.290 nan 0.000 0.438 159 N N 3.448 122.236 118.700 0.146 0.000 2.456 159 N HA 0.509 5.250 4.740 0.001 0.000 0.288 159 N C -0.754 174.934 175.510 0.296 0.000 1.059 159 N CA -0.389 52.776 53.050 0.191 0.000 0.946 159 N CB 1.946 40.496 38.487 0.106 0.000 1.150 159 N HN 0.492 nan 8.380 nan 0.000 0.479 160 L N 0.489 121.850 121.223 0.230 0.000 2.439 160 L HA 0.394 4.735 4.340 0.001 0.000 0.259 160 L C 1.585 178.407 176.870 -0.080 0.000 1.129 160 L CA -0.628 54.249 54.840 0.061 0.000 0.803 160 L CB 0.544 42.608 42.059 0.009 0.000 1.161 160 L HN 0.482 nan 8.230 nan 0.000 0.462 161 G N -0.501 108.141 108.800 -0.263 0.000 2.606 161 G HA2 0.202 4.163 3.960 0.001 0.000 0.252 161 G HA3 0.202 4.163 3.960 0.001 0.000 0.252 161 G C 0.769 175.509 174.900 -0.267 0.000 1.206 161 G CA 0.097 45.048 45.100 -0.248 0.000 0.861 161 G HN 0.753 nan 8.290 nan 0.000 0.561 162 S N -1.142 114.489 115.700 -0.115 0.000 2.528 162 S HA 0.005 4.476 4.470 0.001 0.000 0.219 162 S C 0.766 175.391 174.600 0.042 0.000 0.985 162 S CA 0.046 58.260 58.200 0.022 0.000 0.914 162 S CB -0.111 63.121 63.200 0.052 0.000 0.776 162 S HN 0.651 nan 8.310 nan 0.000 0.526 163 N N 0.069 118.698 118.700 -0.118 0.000 2.476 163 N HA 0.269 5.010 4.740 0.001 0.000 0.257 163 N C -1.831 173.576 175.510 -0.171 0.000 0.970 163 N CA -0.732 52.289 53.050 -0.048 0.000 0.938 163 N CB 0.754 39.207 38.487 -0.056 0.000 1.144 163 N HN 0.249 nan 8.380 nan 0.000 0.500 164 W N 3.468 124.749 121.300 -0.030 0.000 2.338 164 W HA 0.529 5.189 4.660 0.001 0.000 0.307 164 W C 0.469 176.952 176.519 -0.061 0.000 1.167 164 W CA -0.292 57.031 57.345 -0.036 0.000 1.208 164 W CB 1.248 30.686 29.460 -0.037 0.000 1.228 164 W HN 0.480 nan 8.180 nan 0.000 0.499 165 A N 3.553 126.388 122.820 0.025 0.000 3.322 165 A HA 0.668 4.989 4.320 0.001 0.000 0.201 165 A C -0.803 176.735 177.584 -0.076 0.000 1.668 165 A CA -0.457 51.536 52.037 -0.073 0.000 0.861 165 A CB -0.382 18.461 19.000 -0.261 0.000 1.769 165 A HN 0.615 nan 8.150 nan 0.000 0.578 166 Y N -1.366 118.823 120.300 -0.185 0.000 2.281 166 Y HA 0.574 5.124 4.550 0.001 0.000 0.337 166 Y C 0.082 175.874 175.900 -0.180 0.000 1.304 166 Y CA -0.415 57.478 58.100 -0.344 0.000 1.465 166 Y CB 0.411 38.225 38.460 -1.076 0.000 1.350 166 Y HN 0.671 nan 8.280 nan 0.000 0.575 167 Q N 1.932 121.794 119.800 0.104 0.000 2.371 167 Q HA 0.585 4.926 4.340 0.001 0.000 0.244 167 Q C -2.180 173.959 176.000 0.232 0.000 0.882 167 Q CA -0.734 55.130 55.803 0.102 0.000 0.866 167 Q CB 1.930 30.778 28.738 0.184 0.000 1.399 167 Q HN 0.951 nan 8.270 nan 0.000 0.432 168 V N 0.762 120.766 119.914 0.151 0.000 3.078 168 V HA 0.743 4.864 4.120 0.001 0.000 0.311 168 V C -0.971 175.191 176.094 0.112 0.000 1.138 168 V CA -1.181 61.205 62.300 0.144 0.000 1.007 168 V CB 2.088 33.993 31.823 0.137 0.000 1.045 168 V HN 0.875 nan 8.190 nan 0.000 0.432 169 M N 3.496 123.158 119.600 0.104 0.000 2.063 169 M HA 0.828 5.309 4.480 0.001 0.000 0.348 169 M C -0.171 176.206 176.300 0.128 0.000 1.180 169 M CA -0.154 55.192 55.300 0.076 0.000 1.059 169 M CB 0.053 32.695 32.600 0.070 0.000 1.544 169 M HN 1.287 nan 8.290 nan 0.000 0.447 170 A N 3.249 126.116 122.820 0.078 0.000 2.354 170 A HA 0.870 5.191 4.320 0.001 0.000 0.321 170 A C -0.615 177.047 177.584 0.129 0.000 1.125 170 A CA -0.665 51.418 52.037 0.076 0.000 0.799 170 A CB 1.089 20.067 19.000 -0.037 0.000 1.293 170 A HN 0.668 nan 8.150 nan 0.000 0.452 171 T N 1.559 116.222 114.554 0.182 0.000 2.772 171 T HA 0.479 4.830 4.350 0.001 0.000 0.288 171 T C -0.432 174.230 174.700 -0.063 0.000 0.994 171 T CA -0.148 62.072 62.100 0.201 0.000 0.951 171 T CB 0.700 69.806 68.868 0.397 0.000 0.933 171 T HN 0.704 nan 8.240 nan 0.000 0.447 172 E N 2.175 122.274 120.200 -0.169 0.000 2.227 172 E HA 0.713 5.064 4.350 0.001 0.000 0.268 172 E C -0.450 175.631 176.600 -0.865 0.000 0.907 172 E CA -0.829 55.238 56.400 -0.554 0.000 0.786 172 E CB 1.422 31.001 29.700 -0.202 0.000 1.191 172 E HN 0.732 nan 8.360 nan 0.000 0.411 173 G N 1.728 109.597 108.800 -1.552 0.000 2.672 173 G HA2 0.455 4.416 3.960 0.001 0.000 0.292 173 G HA3 0.455 4.416 3.960 0.001 0.000 0.292 173 G C -2.222 172.429 174.900 -0.415 0.000 1.375 173 G CA -0.560 44.012 45.100 -0.879 0.000 0.890 173 G HN 0.415 nan 8.290 nan 0.000 0.476 174 Y N 0.396 120.583 120.300 -0.188 0.000 2.361 174 Y HA 0.389 4.940 4.550 0.001 0.000 0.328 174 Y C 0.405 176.340 175.900 0.059 0.000 1.044 174 Y CA -0.622 57.444 58.100 -0.057 0.000 1.085 174 Y CB 1.449 39.845 38.460 -0.106 0.000 1.194 174 Y HN 0.784 nan 8.280 nan 0.000 0.438 175 Q N 3.247 122.751 119.800 -0.493 0.000 2.443 175 Q HA -0.198 4.143 4.340 0.001 0.000 0.337 175 Q C -0.543 175.416 176.000 -0.068 0.000 1.401 175 Q CA 1.381 56.959 55.803 -0.375 0.000 0.943 175 Q CB -1.313 27.016 28.738 -0.681 0.000 1.177 175 Q HN 0.742 nan 8.270 nan 0.000 0.394 176 S N -2.296 113.493 115.700 0.148 0.000 2.752 176 S HA 0.836 5.307 4.470 0.001 0.000 0.284 176 S C -0.592 174.188 174.600 0.299 0.000 1.189 176 S CA -0.580 57.766 58.200 0.243 0.000 0.835 176 S CB 2.667 66.086 63.200 0.365 0.000 1.192 176 S HN 0.122 nan 8.310 nan 0.000 0.506 177 S N -1.329 114.389 115.700 0.031 0.000 2.661 177 S HA 1.034 5.505 4.470 0.001 0.000 0.285 177 S C -0.061 173.875 174.600 -1.106 0.000 1.138 177 S CA -0.215 57.699 58.200 -0.477 0.000 0.855 177 S CB 1.413 64.432 63.200 -0.302 0.000 1.136 177 S HN 1.762 nan 8.310 nan 0.000 0.484 178 G N 0.633 108.396 108.800 -1.729 0.000 2.327 178 G HA2 0.489 4.450 3.960 0.001 0.000 0.291 178 G HA3 0.489 4.450 3.960 0.001 0.000 0.291 178 G C -1.478 172.537 174.900 -1.475 0.000 1.290 178 G CA -0.040 44.033 45.100 -1.711 0.000 0.857 178 G HN 1.338 nan 8.290 nan 0.000 0.520 179 S N -1.410 113.772 115.700 -0.863 0.000 2.564 179 S HA 0.920 5.391 4.470 0.001 0.000 0.274 179 S C -0.427 174.268 174.600 0.157 0.000 1.124 179 S CA 0.425 58.510 58.200 -0.193 0.000 0.869 179 S CB 1.783 64.911 63.200 -0.120 0.000 1.105 179 S HN 2.380 nan 8.310 nan 0.000 0.472 180 S N 1.265 117.217 115.700 0.421 0.000 2.588 180 S HA 0.718 5.188 4.470 0.001 0.000 0.275 180 S C -1.574 173.182 174.600 0.261 0.000 1.130 180 S CA -0.759 57.711 58.200 0.450 0.000 0.855 180 S CB 1.849 65.489 63.200 0.733 0.000 1.116 180 S HN 0.874 nan 8.310 nan 0.000 0.472 181 N N 0.991 119.796 118.700 0.175 0.000 2.519 181 N HA 0.496 5.237 4.740 0.001 0.000 0.291 181 N C -2.036 173.464 175.510 -0.017 0.000 1.107 181 N CA -0.225 52.845 53.050 0.035 0.000 0.904 181 N CB 2.070 40.600 38.487 0.071 0.000 1.500 181 N HN 0.613 nan 8.380 nan 0.000 0.510 182 V N 1.980 121.739 119.914 -0.257 0.000 2.760 182 V HA 0.531 4.652 4.120 0.001 0.000 0.309 182 V C -0.184 175.875 176.094 -0.058 0.000 1.077 182 V CA -0.564 61.638 62.300 -0.163 0.000 0.910 182 V CB 2.044 33.665 31.823 -0.336 0.000 1.008 182 V HN 0.591 nan 8.190 nan 0.000 0.424 183 T N 3.680 118.354 114.554 0.200 0.000 2.797 183 T HA 0.691 5.042 4.350 0.001 0.000 0.279 183 T C -0.529 174.489 174.700 0.529 0.000 0.991 183 T CA -0.425 61.872 62.100 0.328 0.000 0.979 183 T CB 1.654 70.709 68.868 0.311 0.000 0.943 183 T HN 0.405 nan 8.240 nan 0.000 0.444 184 V N 4.240 124.454 119.914 0.500 0.000 2.604 184 V HA 0.843 4.964 4.120 0.001 0.000 0.305 184 V C -0.754 175.686 176.094 0.577 0.000 1.043 184 V CA -0.923 61.640 62.300 0.438 0.000 0.888 184 V CB 1.320 33.292 31.823 0.249 0.000 0.995 184 V HN 1.064 nan 8.190 nan 0.000 0.429 185 W N 0.000 121.478 121.300 0.297 0.000 2.388 185 W HA 0.000 4.661 4.660 0.001 0.000 0.303 185 W CA 0.000 57.550 57.345 0.342 0.000 1.226 185 W CB 0.000 29.591 29.460 0.218 0.000 1.126 185 W HN 0.000 nan 8.180 nan 0.000 0.535