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 3pcn_1_F DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 I N 1.264 121.835 120.570 0.002 0.000 2.441 2 I HA 0.257 4.427 4.170 -0.001 0.000 0.287 2 I C 0.206 176.324 176.117 0.002 0.000 1.049 2 I CA 0.005 61.306 61.300 0.002 0.000 1.381 2 I CB 0.481 38.483 38.000 0.002 0.000 1.409 2 I HN 0.283 nan 8.210 nan 0.000 0.523 3 E N 5.713 125.914 120.200 0.001 0.000 2.210 3 E HA 0.478 4.827 4.350 -0.001 0.000 0.266 3 E C -0.662 175.938 176.600 0.001 0.000 0.883 3 E CA -0.903 55.497 56.400 0.001 0.000 0.761 3 E CB 2.717 32.417 29.700 0.001 0.000 1.156 3 E HN 0.211 nan 8.360 nan 0.000 0.412 4 L N 1.271 122.495 121.223 0.001 0.000 2.544 4 L HA 0.411 4.751 4.340 -0.001 0.000 0.256 4 L C 0.406 177.277 176.870 0.001 0.000 1.097 4 L CA -0.731 54.109 54.840 0.001 0.000 0.812 4 L CB 0.216 42.277 42.059 0.002 0.000 1.440 4 L HN 0.437 nan 8.230 nan 0.000 0.496 5 L N 2.024 123.247 121.223 0.000 0.000 2.456 5 L HA 0.215 4.555 4.340 -0.001 0.000 0.272 5 L C -1.812 175.058 176.870 0.000 0.000 1.189 5 L CA -1.637 53.203 54.840 -0.000 0.000 0.846 5 L CB -0.070 41.989 42.059 -0.001 0.000 1.111 5 L HN 0.469 nan 8.230 nan 0.000 0.475 6 P HA 0.112 nan 4.420 nan 0.000 0.275 6 P C -0.553 176.748 177.300 0.001 0.000 1.227 6 P CA -0.454 62.646 63.100 -0.000 0.000 0.781 6 P CB 0.671 32.371 31.700 -0.001 0.000 0.906 7 E N 1.138 121.340 120.200 0.002 0.000 2.404 7 E HA 0.084 4.434 4.350 -0.001 0.000 0.261 7 E C -0.459 176.144 176.600 0.006 0.000 1.074 7 E CA -0.279 56.124 56.400 0.006 0.000 0.917 7 E CB 0.434 30.140 29.700 0.009 0.000 0.965 7 E HN 0.345 nan 8.360 nan 0.000 0.433 8 T N 5.636 120.194 114.554 0.007 0.000 2.888 8 T HA 0.132 4.482 4.350 -0.001 0.000 0.301 8 T C -2.190 172.517 174.700 0.012 0.000 1.001 8 T CA -0.937 61.167 62.100 0.007 0.000 1.147 8 T CB 0.539 69.411 68.868 0.006 0.000 0.931 8 T HN 0.396 nan 8.240 nan 0.000 0.541 9 P HA 0.195 nan 4.420 nan 0.000 0.269 9 P C -0.277 177.034 177.300 0.018 0.000 1.209 9 P CA -0.353 62.752 63.100 0.008 0.000 0.776 9 P CB 0.521 32.221 31.700 0.001 0.000 0.876 10 S N 1.857 117.571 115.700 0.023 0.000 2.617 10 S HA 0.287 4.757 4.470 -0.001 0.000 0.269 10 S C -0.598 174.021 174.600 0.030 0.000 1.292 10 S CA -0.415 57.813 58.200 0.047 0.000 1.010 10 S CB 0.022 63.260 63.200 0.063 0.000 0.944 10 S HN 0.300 nan 8.310 nan 0.000 0.536 11 Q N 1.207 121.032 119.800 0.043 0.000 2.416 11 Q HA 0.279 4.619 4.340 -0.001 0.000 0.281 11 Q C -0.455 175.568 176.000 0.039 0.000 1.067 11 Q CA -0.622 55.196 55.803 0.024 0.000 0.809 11 Q CB 1.607 30.351 28.738 0.010 0.000 1.418 11 Q HN 0.786 nan 8.270 nan 0.000 0.411 12 T N 0.041 114.607 114.554 0.020 0.000 2.906 12 T HA 0.149 4.499 4.350 -0.001 0.000 0.320 12 T C 1.145 175.860 174.700 0.023 0.000 1.088 12 T CA 0.829 62.945 62.100 0.026 0.000 1.120 12 T CB 0.493 69.358 68.868 -0.006 0.000 1.000 12 T HN 0.635 nan 8.240 nan 0.000 0.550 13 A N 3.214 126.062 122.820 0.046 0.000 2.016 13 A HA 0.492 4.811 4.320 -0.001 0.000 0.217 13 A C 1.429 178.966 177.584 -0.079 0.000 1.162 13 A CA 1.028 53.053 52.037 -0.022 0.000 0.662 13 A CB -1.298 17.693 19.000 -0.016 0.000 0.812 13 A HN 1.964 nan 8.150 nan 0.000 0.450 14 G N -1.300 107.456 108.800 -0.074 0.000 2.795 14 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.664 14 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.664 14 G C -1.407 173.365 174.900 -0.214 0.000 1.381 14 G CA -0.143 44.872 45.100 -0.141 0.000 0.853 14 G HN 0.224 nan 8.290 nan 0.000 0.545 15 P HA 0.054 nan 4.420 nan 0.000 0.236 15 P C 0.530 177.580 177.300 -0.417 0.000 1.177 15 P CA 1.157 64.001 63.100 -0.427 0.000 0.773 15 P CB 0.085 31.429 31.700 -0.593 0.000 0.878 16 Y N -0.986 119.278 120.300 -0.059 0.000 2.571 16 Y HA 0.130 4.680 4.550 -0.001 0.000 0.275 16 Y C 2.299 178.129 175.900 -0.116 0.000 1.179 16 Y CA -1.055 57.023 58.100 -0.038 0.000 1.242 16 Y CB -1.208 37.237 38.460 -0.026 0.000 1.126 16 Y HN -0.231 nan 8.280 nan 0.000 0.524 17 V N 0.392 120.198 119.914 -0.179 0.000 2.370 17 V HA -0.411 3.709 4.120 -0.001 0.000 0.252 17 V C 1.933 177.863 176.094 -0.273 0.000 1.068 17 V CA 2.541 64.652 62.300 -0.316 0.000 1.061 17 V CB -0.283 31.254 31.823 -0.476 0.000 0.656 17 V HN 0.580 nan 8.190 nan 0.000 0.455 18 H N 0.330 119.420 119.070 0.033 0.000 2.357 18 H HA -0.212 4.344 4.556 -0.001 0.000 0.296 18 H C 2.308 177.650 175.328 0.023 0.000 1.108 18 H CA 2.480 58.573 56.048 0.075 0.000 1.273 18 H CB -0.452 29.450 29.762 0.232 0.000 1.367 18 H HN 0.657 nan 8.280 nan 0.000 0.498 19 I N -0.735 119.926 120.570 0.153 0.000 2.335 19 I HA -0.140 4.030 4.170 -0.001 0.000 0.251 19 I C 2.218 178.339 176.117 0.006 0.000 1.129 19 I CA 1.993 63.334 61.300 0.067 0.000 1.402 19 I CB -0.389 37.639 38.000 0.047 0.000 1.069 19 I HN 0.258 nan 8.210 nan 0.000 0.424 20 G N 1.323 110.100 108.800 -0.038 0.000 2.576 20 G HA2 0.196 4.155 3.960 -0.001 0.000 0.210 20 G HA3 0.196 4.155 3.960 -0.001 0.000 0.210 20 G C 1.506 176.353 174.900 -0.088 0.000 1.143 20 G CA 0.203 45.257 45.100 -0.077 0.000 0.819 20 G HN 0.421 nan 8.290 nan 0.000 0.534 21 L N -0.402 120.740 121.223 -0.135 0.000 2.817 21 L HA 0.506 4.845 4.340 -0.001 0.000 0.248 21 L C 0.989 177.952 176.870 0.155 0.000 1.133 21 L CA 0.264 55.055 54.840 -0.082 0.000 0.935 21 L CB 0.886 42.610 42.059 -0.558 0.000 1.266 21 L HN 0.204 nan 8.230 nan 0.000 0.535 22 A N -0.152 122.739 122.820 0.117 0.000 3.453 22 A HA 0.405 4.725 4.320 -0.001 0.000 0.262 22 A C 0.632 178.174 177.584 -0.070 0.000 1.026 22 A CA -0.330 51.743 52.037 0.060 0.000 0.938 22 A CB 0.052 19.321 19.000 0.448 0.000 1.246 22 A HN 0.067 nan 8.150 nan 0.000 0.546 23 L N 0.294 121.459 121.223 -0.097 0.000 2.010 23 L HA -0.270 4.070 4.340 -0.001 0.000 0.219 23 L C 2.408 179.204 176.870 -0.122 0.000 1.077 23 L CA 2.666 57.458 54.840 -0.080 0.000 0.773 23 L CB -0.608 41.408 42.059 -0.071 0.000 0.892 23 L HN 0.780 nan 8.230 nan 0.000 0.436 24 E N -0.813 119.240 120.200 -0.244 0.000 2.049 24 E HA -0.286 4.064 4.350 -0.001 0.000 0.198 24 E C 2.227 178.702 176.600 -0.208 0.000 1.007 24 E CA 1.454 57.707 56.400 -0.245 0.000 0.809 24 E CB -0.203 29.271 29.700 -0.377 0.000 0.749 24 E HN 0.476 nan 8.360 nan 0.000 0.450 25 A N 0.715 123.363 122.820 -0.287 0.000 1.940 25 A HA -0.124 4.195 4.320 -0.001 0.000 0.219 25 A C 2.321 179.809 177.584 -0.160 0.000 1.176 25 A CA 1.804 53.641 52.037 -0.334 0.000 0.631 25 A CB -0.750 17.977 19.000 -0.455 0.000 0.814 25 A HN 0.401 nan 8.150 nan 0.000 0.446 26 A N -1.630 121.197 122.820 0.012 0.000 2.172 26 A HA 0.358 4.677 4.320 -0.001 0.000 0.216 26 A C 1.834 179.491 177.584 0.122 0.000 1.154 26 A CA 1.357 53.505 52.037 0.185 0.000 0.701 26 A CB -1.060 18.043 19.000 0.171 0.000 0.789 26 A HN 2.008 nan 8.150 nan 0.000 0.465 27 G N -0.793 108.031 108.800 0.041 0.000 2.212 27 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.255 27 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.255 27 G C -0.403 174.501 174.900 0.006 0.000 1.062 27 G CA 0.198 45.312 45.100 0.025 0.000 0.815 27 G HN 0.504 nan 8.290 nan 0.000 0.497 28 N N 0.243 118.937 118.700 -0.011 0.000 2.328 28 N HA 0.643 5.382 4.740 -0.001 0.000 0.299 28 N C -2.495 172.995 175.510 -0.034 0.000 1.179 28 N CA -1.622 51.417 53.050 -0.017 0.000 0.793 28 N CB 2.124 40.605 38.487 -0.011 0.000 1.366 28 N HN 0.079 nan 8.380 nan 0.000 0.493 29 P HA 0.059 nan 4.420 nan 0.000 0.268 29 P C -0.207 177.072 177.300 -0.036 0.000 1.204 29 P CA 0.028 63.110 63.100 -0.030 0.000 0.768 29 P CB 0.200 31.888 31.700 -0.020 0.000 0.842 30 T N 1.517 116.046 114.554 -0.042 0.000 2.862 30 T HA 0.526 4.875 4.350 -0.001 0.000 0.276 30 T C 0.565 175.253 174.700 -0.019 0.000 0.974 30 T CA -0.781 61.294 62.100 -0.042 0.000 0.966 30 T CB 1.231 70.060 68.868 -0.065 0.000 1.072 30 T HN 0.287 nan 8.240 nan 0.000 0.538 31 R N -0.230 120.266 120.500 -0.007 0.000 2.602 31 R HA 0.374 4.714 4.340 -0.001 0.000 0.237 31 R C 1.158 177.468 176.300 0.017 0.000 1.219 31 R CA -0.862 55.242 56.100 0.006 0.000 1.121 31 R CB 0.245 30.552 30.300 0.011 0.000 1.408 31 R HN 0.617 nan 8.270 nan 0.000 0.559 32 D N 1.054 121.468 120.400 0.023 0.000 2.108 32 D HA -0.159 4.481 4.640 -0.001 0.000 0.190 32 D C -0.053 176.276 176.300 0.047 0.000 0.995 32 D CA 1.761 55.779 54.000 0.030 0.000 0.834 32 D CB 0.215 41.034 40.800 0.030 0.000 0.967 32 D HN 0.345 nan 8.370 nan 0.000 0.446 33 Q N 0.468 120.304 119.800 0.060 0.000 2.316 33 Q HA 0.374 4.713 4.340 -0.001 0.000 0.264 33 Q C -0.640 175.423 176.000 0.105 0.000 0.987 33 Q CA -0.485 55.374 55.803 0.094 0.000 0.852 33 Q CB 2.240 31.043 28.738 0.109 0.000 1.287 33 Q HN 0.010 nan 8.270 nan 0.000 0.448 34 E N 2.297 122.581 120.200 0.141 0.000 2.314 34 E HA 0.388 4.737 4.350 -0.001 0.000 0.272 34 E C -0.868 175.892 176.600 0.267 0.000 0.884 34 E CA -0.653 55.843 56.400 0.160 0.000 0.753 34 E CB 2.271 32.034 29.700 0.105 0.000 1.213 34 E HN 0.547 nan 8.360 nan 0.000 0.432 35 I N 2.585 123.321 120.570 0.277 0.000 2.322 35 I HA 0.230 4.399 4.170 -0.001 0.000 0.292 35 I C 0.373 176.767 176.117 0.462 0.000 1.060 35 I CA -0.183 61.312 61.300 0.325 0.000 1.309 35 I CB 0.609 38.713 38.000 0.173 0.000 1.415 35 I HN 0.274 nan 8.210 nan 0.000 0.492 36 W N 6.130 127.516 121.300 0.144 0.000 3.810 36 W HA 0.204 4.864 4.660 -0.001 0.000 0.395 36 W C 0.365 176.922 176.519 0.064 0.000 1.216 36 W CA -0.530 56.873 57.345 0.096 0.000 0.895 36 W CB 1.235 30.757 29.460 0.104 0.000 2.031 36 W HN 0.515 nan 8.180 nan 0.000 0.639 37 N N 1.805 120.129 118.700 -0.626 0.000 2.322 37 N HA 0.011 4.751 4.740 -0.001 0.000 0.216 37 N C -0.388 175.088 175.510 -0.057 0.000 1.144 37 N CA -0.005 52.767 53.050 -0.464 0.000 0.830 37 N CB -0.181 37.892 38.487 -0.691 0.000 1.034 37 N HN 0.285 nan 8.380 nan 0.000 0.484 38 R N 0.519 121.059 120.500 0.066 0.000 2.363 38 R HA 0.288 4.628 4.340 -0.001 0.000 0.297 38 R C -0.171 176.167 176.300 0.064 0.000 1.208 38 R CA -0.489 55.697 56.100 0.144 0.000 1.121 38 R CB 0.308 30.704 30.300 0.161 0.000 1.124 38 R HN -0.052 nan 8.270 nan 0.000 0.561 39 L N 2.336 123.571 121.223 0.020 0.000 2.179 39 L HA 0.277 4.616 4.340 -0.001 0.000 0.208 39 L C 0.852 177.674 176.870 -0.079 0.000 1.096 39 L CA 1.303 56.076 54.840 -0.110 0.000 0.779 39 L CB -0.081 41.874 42.059 -0.174 0.000 0.922 39 L HN 0.624 nan 8.230 nan 0.000 0.443 40 A N -0.741 122.133 122.820 0.089 0.000 2.350 40 A HA 0.561 4.881 4.320 -0.001 0.000 0.324 40 A C -0.266 177.398 177.584 0.133 0.000 1.118 40 A CA -0.626 51.501 52.037 0.151 0.000 0.783 40 A CB 0.735 19.767 19.000 0.054 0.000 1.236 40 A HN 0.023 nan 8.150 nan 0.000 0.457 41 K N 2.335 122.824 120.400 0.148 0.000 2.144 41 K HA 0.322 4.642 4.320 -0.001 0.000 0.270 41 K C -1.821 174.921 176.600 0.236 0.000 1.005 41 K CA -1.830 54.540 56.287 0.139 0.000 0.932 41 K CB 1.087 33.642 32.500 0.091 0.000 1.021 41 K HN 0.311 nan 8.250 nan 0.000 0.462 42 P HA -0.251 nan 4.420 nan 0.000 0.218 42 P C 0.207 177.533 177.300 0.044 0.000 1.152 42 P CA 1.480 64.634 63.100 0.089 0.000 0.857 42 P CB 0.087 31.796 31.700 0.015 0.000 0.787 43 D N -1.611 118.837 120.400 0.080 0.000 2.434 43 D HA 0.127 4.767 4.640 -0.001 0.000 0.232 43 D C 0.042 176.406 176.300 0.107 0.000 1.166 43 D CA -0.280 53.752 54.000 0.052 0.000 0.830 43 D CB -0.139 40.678 40.800 0.029 0.000 0.960 43 D HN 0.018 nan 8.370 nan 0.000 0.497 44 A N 2.137 125.098 122.820 0.236 0.000 2.301 44 A HA 0.476 4.795 4.320 -0.001 0.000 0.298 44 A C -2.217 175.508 177.584 0.235 0.000 1.185 44 A CA -1.344 50.810 52.037 0.196 0.000 0.830 44 A CB 0.565 19.655 19.000 0.150 0.000 1.112 44 A HN 0.100 nan 8.150 nan 0.000 0.508 45 P HA 0.389 nan 4.420 nan 0.000 0.268 45 P C 0.483 177.758 177.300 -0.042 0.000 1.208 45 P CA 1.246 64.349 63.100 0.005 0.000 0.777 45 P CB 0.668 32.332 31.700 -0.060 0.000 0.875 46 G N 0.864 109.648 108.800 -0.026 0.000 2.541 46 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.686 46 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.686 46 G C -1.042 173.892 174.900 0.056 0.000 1.286 46 G CA -0.696 44.361 45.100 -0.073 0.000 0.894 46 G HN 0.709 nan 8.290 nan 0.000 0.575 47 E N 0.532 120.725 120.200 -0.012 0.000 2.070 47 E HA 0.265 4.614 4.350 -0.001 0.000 0.282 47 E C 0.457 177.109 176.600 0.088 0.000 1.104 47 E CA -0.464 55.963 56.400 0.045 0.000 0.876 47 E CB -0.047 29.640 29.700 -0.021 0.000 1.055 47 E HN 0.499 nan 8.360 nan 0.000 0.401 48 H N 5.101 124.160 119.070 -0.018 0.000 2.848 48 H HA 0.225 4.781 4.556 -0.001 0.000 0.341 48 H C 0.457 175.814 175.328 0.048 0.000 1.060 48 H CA 0.102 56.164 56.048 0.024 0.000 1.444 48 H CB 0.679 30.462 29.762 0.036 0.000 1.446 48 H HN 0.507 nan 8.280 nan 0.000 0.583 49 I N 0.345 121.011 120.570 0.160 0.000 3.095 49 I HA 0.392 4.562 4.170 -0.001 0.000 0.310 49 I C -1.708 174.511 176.117 0.170 0.000 1.196 49 I CA -1.374 60.029 61.300 0.172 0.000 0.985 49 I CB 2.449 40.600 38.000 0.253 0.000 1.250 49 I HN 0.271 nan 8.210 nan 0.000 0.446 50 L N 4.172 125.484 121.223 0.148 0.000 2.325 50 L HA 0.657 4.996 4.340 -0.001 0.000 0.281 50 L C -1.594 175.330 176.870 0.089 0.000 1.004 50 L CA -0.319 54.566 54.840 0.074 0.000 0.823 50 L CB 1.472 43.568 42.059 0.061 0.000 1.236 50 L HN 0.633 nan 8.230 nan 0.000 0.415 51 L N 6.500 127.753 121.223 0.050 0.000 2.329 51 L HA 0.693 5.032 4.340 -0.001 0.000 0.279 51 L C -0.770 175.992 176.870 -0.181 0.000 1.014 51 L CA -0.803 54.087 54.840 0.083 0.000 0.814 51 L CB 1.787 43.991 42.059 0.243 0.000 1.257 51 L HN 0.600 nan 8.230 nan 0.000 0.424 52 L N 0.757 121.745 121.223 -0.392 0.000 2.540 52 L HA 1.048 5.387 4.340 -0.001 0.000 0.256 52 L C -0.819 175.472 176.870 -0.964 0.000 1.001 52 L CA -0.253 54.093 54.840 -0.824 0.000 0.843 52 L CB 1.517 43.313 42.059 -0.439 0.000 1.436 52 L HN 0.658 nan 8.230 nan 0.000 0.410 53 G N 1.046 109.027 108.800 -1.366 0.000 2.368 53 G HA2 0.471 4.431 3.960 -0.001 0.000 0.293 53 G HA3 0.471 4.431 3.960 -0.001 0.000 0.293 53 G C -2.095 172.454 174.900 -0.586 0.000 1.467 53 G CA -0.591 44.077 45.100 -0.721 0.000 0.804 53 G HN 0.794 nan 8.290 nan 0.000 0.535 54 Q N -1.322 118.396 119.800 -0.138 0.000 2.416 54 Q HA 0.747 5.086 4.340 -0.001 0.000 0.279 54 Q C -1.000 174.981 176.000 -0.032 0.000 1.101 54 Q CA -1.075 54.671 55.803 -0.094 0.000 0.830 54 Q CB 3.115 31.709 28.738 -0.239 0.000 1.402 54 Q HN 0.405 nan 8.270 nan 0.000 0.445 55 V N 1.286 121.106 119.914 -0.156 0.000 2.588 55 V HA 0.443 4.562 4.120 -0.001 0.000 0.304 55 V C -1.409 174.486 176.094 -0.332 0.000 1.042 55 V CA -0.810 61.434 62.300 -0.093 0.000 0.877 55 V CB 0.910 32.772 31.823 0.065 0.000 0.996 55 V HN 0.606 nan 8.190 nan 0.000 0.425 56 Y N 2.107 122.451 120.300 0.073 0.000 2.446 56 Y HA 0.606 5.155 4.550 -0.001 0.000 0.338 56 Y C 0.286 176.214 175.900 0.046 0.000 1.055 56 Y CA -1.038 57.094 58.100 0.053 0.000 1.101 56 Y CB 1.556 40.027 38.460 0.018 0.000 1.221 56 Y HN 0.844 nan 8.280 nan 0.000 0.460 57 D N -0.534 119.980 120.400 0.190 0.000 2.478 57 D HA 0.266 4.905 4.640 -0.001 0.000 0.263 57 D C 1.362 177.703 176.300 0.069 0.000 1.153 57 D CA -0.575 53.490 54.000 0.107 0.000 1.038 57 D CB 0.577 41.433 40.800 0.092 0.000 1.120 57 D HN 0.643 nan 8.370 nan 0.000 0.564 58 G N -0.846 107.973 108.800 0.032 0.000 2.501 58 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.220 58 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.220 58 G C 0.922 175.791 174.900 -0.052 0.000 1.114 58 G CA 0.290 45.390 45.100 -0.001 0.000 0.757 58 G HN 0.485 nan 8.290 nan 0.000 0.559 59 N N 0.243 118.881 118.700 -0.103 0.000 2.280 59 N HA 0.107 4.846 4.740 -0.001 0.000 0.192 59 N C 1.650 176.902 175.510 -0.430 0.000 1.109 59 N CA 0.844 53.735 53.050 -0.266 0.000 0.855 59 N CB 0.512 38.815 38.487 -0.307 0.000 0.974 59 N HN 0.378 nan 8.380 nan 0.000 0.482 60 G N 0.660 109.332 108.800 -0.214 0.000 2.141 60 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.242 60 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.242 60 G C -0.390 174.560 174.900 0.083 0.000 0.982 60 G CA -0.079 44.957 45.100 -0.107 0.000 0.662 60 G HN 0.539 nan 8.290 nan 0.000 0.527 61 H N -0.640 118.557 119.070 0.212 0.000 2.487 61 H HA 0.591 5.146 4.556 -0.001 0.000 0.333 61 H C 0.948 176.373 175.328 0.161 0.000 1.114 61 H CA -1.029 55.128 56.048 0.181 0.000 1.310 61 H CB 1.212 31.033 29.762 0.100 0.000 1.462 61 H HN 0.164 nan 8.280 nan 0.000 0.516 62 L N 2.680 124.028 121.223 0.209 0.000 2.456 62 L HA 0.036 4.376 4.340 -0.001 0.000 0.272 62 L C -0.284 176.609 176.870 0.039 0.000 1.189 62 L CA -0.303 54.519 54.840 -0.030 0.000 0.846 62 L CB 0.565 42.599 42.059 -0.041 0.000 1.111 62 L HN 0.399 nan 8.230 nan 0.000 0.475 63 V N 5.014 124.928 119.914 -0.000 0.000 2.304 63 V HA 0.213 4.333 4.120 -0.001 0.000 0.269 63 V C 0.935 177.090 176.094 0.103 0.000 1.036 63 V CA -0.324 62.015 62.300 0.065 0.000 0.840 63 V CB 0.840 32.700 31.823 0.061 0.000 1.036 63 V HN 0.708 nan 8.190 nan 0.000 0.466 64 R N 1.939 122.524 120.500 0.140 0.000 2.310 64 R HA 0.059 4.399 4.340 -0.001 0.000 0.202 64 R C 0.346 176.863 176.300 0.362 0.000 0.933 64 R CA 0.507 56.740 56.100 0.221 0.000 1.054 64 R CB 0.163 30.596 30.300 0.222 0.000 0.985 64 R HN 0.847 nan 8.270 nan 0.000 0.489 65 D N -1.018 119.570 120.400 0.314 0.000 2.501 65 D HA 0.005 4.644 4.640 -0.001 0.000 0.224 65 D C -0.215 176.277 176.300 0.320 0.000 1.202 65 D CA -0.374 53.869 54.000 0.405 0.000 0.829 65 D CB 0.180 41.126 40.800 0.242 0.000 1.023 65 D HN -0.131 nan 8.370 nan 0.000 0.499 66 S N 0.133 116.001 115.700 0.281 0.000 2.585 66 S HA 0.484 4.954 4.470 -0.001 0.000 0.273 66 S C -0.365 174.441 174.600 0.344 0.000 1.339 66 S CA -0.853 57.496 58.200 0.248 0.000 1.028 66 S CB 0.801 64.097 63.200 0.161 0.000 0.906 66 S HN 0.308 nan 8.310 nan 0.000 0.528 67 F N 1.212 121.248 119.950 0.144 0.000 2.547 67 F HA 0.712 5.239 4.527 -0.001 0.000 0.316 67 F C -1.861 174.023 175.800 0.141 0.000 1.121 67 F CA -1.114 56.969 58.000 0.139 0.000 0.911 67 F CB 0.910 39.964 39.000 0.091 0.000 1.179 67 F HN 0.451 nan 8.300 nan 0.000 0.443 68 L N 4.871 125.692 121.223 -0.670 0.000 2.370 68 L HA 0.576 4.915 4.340 -0.001 0.000 0.266 68 L C -1.010 175.410 176.870 -0.750 0.000 1.002 68 L CA -0.519 53.990 54.840 -0.551 0.000 0.818 68 L CB 2.334 44.019 42.059 -0.623 0.000 1.325 68 L HN 0.577 nan 8.230 nan 0.000 0.418 69 E N 1.314 121.293 120.200 -0.369 0.000 2.248 69 E HA 0.703 5.053 4.350 -0.001 0.000 0.267 69 E C -1.377 175.117 176.600 -0.178 0.000 0.877 69 E CA -0.873 55.344 56.400 -0.306 0.000 0.759 69 E CB 3.033 32.751 29.700 0.031 0.000 1.182 69 E HN 0.379 nan 8.360 nan 0.000 0.418 70 V N -0.659 119.081 119.914 -0.290 0.000 2.823 70 V HA 0.668 4.788 4.120 -0.001 0.000 0.312 70 V C -1.031 175.154 176.094 0.150 0.000 1.072 70 V CA -0.881 61.370 62.300 -0.082 0.000 0.937 70 V CB 2.275 33.986 31.823 -0.185 0.000 1.013 70 V HN 0.825 nan 8.190 nan 0.000 0.430 71 W N 5.198 126.535 121.300 0.063 0.000 3.042 71 W HA 0.679 5.339 4.660 -0.000 0.000 0.337 71 W C -1.456 175.206 176.519 0.237 0.000 1.086 71 W CA -0.424 57.046 57.345 0.207 0.000 1.236 71 W CB 2.180 31.790 29.460 0.250 0.000 1.381 71 W HN 1.051 nan 8.180 nan 0.000 0.472 72 Q N 3.725 123.421 119.800 -0.174 0.000 2.590 72 Q HA 0.788 5.127 4.340 -0.001 0.000 0.295 72 Q C -1.631 174.016 176.000 -0.590 0.000 0.973 72 Q CA -0.983 54.671 55.803 -0.248 0.000 0.768 72 Q CB 1.978 30.637 28.738 -0.130 0.000 1.479 72 Q HN 0.388 nan 8.270 nan 0.000 0.419 73 A N 1.165 123.452 122.820 -0.888 0.000 2.302 73 A HA 0.518 4.837 4.320 -0.001 0.000 0.285 73 A C -0.393 176.876 177.584 -0.524 0.000 1.105 73 A CA -0.119 51.314 52.037 -1.006 0.000 0.816 73 A CB 0.259 18.642 19.000 -1.028 0.000 1.067 73 A HN 0.857 nan 8.150 nan 0.000 0.489 74 D N 0.903 120.988 120.400 -0.526 0.000 2.289 74 D HA 0.332 4.972 4.640 -0.001 0.000 0.266 74 D C 1.205 177.144 176.300 -0.601 0.000 1.243 74 D CA 0.288 53.751 54.000 -0.896 0.000 1.019 74 D CB -0.061 40.223 40.800 -0.860 0.000 1.126 74 D HN 0.433 nan 8.370 nan 0.000 0.541 75 A N -0.860 121.623 122.820 -0.561 0.000 2.014 75 A HA -0.130 4.190 4.320 -0.001 0.000 0.218 75 A C 1.542 178.963 177.584 -0.273 0.000 1.163 75 A CA 0.893 52.711 52.037 -0.365 0.000 0.652 75 A CB -0.678 18.138 19.000 -0.307 0.000 0.808 75 A HN 0.483 nan 8.150 nan 0.000 0.449 76 N N -0.336 118.207 118.700 -0.262 0.000 2.383 76 N HA 0.171 4.910 4.740 -0.001 0.000 0.192 76 N C 0.956 176.352 175.510 -0.189 0.000 1.141 76 N CA 0.885 53.823 53.050 -0.186 0.000 0.851 76 N CB 0.198 38.599 38.487 -0.143 0.000 0.976 76 N HN 0.586 nan 8.380 nan 0.000 0.465 77 G N 0.842 109.487 108.800 -0.259 0.000 2.225 77 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.264 77 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.264 77 G C -0.252 174.480 174.900 -0.280 0.000 1.060 77 G CA 0.035 44.970 45.100 -0.275 0.000 0.833 77 G HN 0.416 nan 8.290 nan 0.000 0.498 78 E N -1.053 118.962 120.200 -0.309 0.000 2.238 78 E HA 0.617 4.966 4.350 -0.001 0.000 0.267 78 E C -0.768 175.660 176.600 -0.287 0.000 0.887 78 E CA -1.035 55.236 56.400 -0.216 0.000 0.769 78 E CB 1.099 30.734 29.700 -0.107 0.000 1.187 78 E HN 0.208 nan 8.360 nan 0.000 0.416 79 Y N 2.222 122.479 120.300 -0.071 0.000 2.383 79 Y HA 0.144 4.694 4.550 -0.000 0.000 0.344 79 Y C -0.025 175.881 175.900 0.010 0.000 0.986 79 Y CA -0.562 57.466 58.100 -0.120 0.000 1.175 79 Y CB 1.081 39.488 38.460 -0.088 0.000 1.152 79 Y HN 0.231 nan 8.280 nan 0.000 0.511 80 Q N 4.163 124.051 119.800 0.147 0.000 2.490 80 Q HA 0.060 4.399 4.340 -0.001 0.000 0.226 80 Q C 0.410 176.583 176.000 0.289 0.000 1.132 80 Q CA -0.187 55.729 55.803 0.187 0.000 0.928 80 Q CB 0.549 29.397 28.738 0.183 0.000 1.299 80 Q HN 0.816 nan 8.270 nan 0.000 0.528 81 D N 0.561 121.184 120.400 0.371 0.000 2.194 81 D HA -0.082 4.558 4.640 -0.001 0.000 0.204 81 D C 0.291 176.769 176.300 0.296 0.000 0.964 81 D CA 0.218 54.492 54.000 0.457 0.000 0.846 81 D CB 0.151 41.179 40.800 0.381 0.000 0.962 81 D HN 0.285 nan 8.370 nan 0.000 0.490 82 A N 0.733 123.677 122.820 0.207 0.000 2.655 82 A HA 0.122 4.441 4.320 -0.001 0.000 0.297 82 A C -0.713 176.970 177.584 0.165 0.000 1.461 82 A CA -0.420 51.711 52.037 0.157 0.000 1.146 82 A CB -1.363 17.700 19.000 0.105 0.000 1.108 82 A HN 0.285 nan 8.150 nan 0.000 0.550 83 Y N 3.517 123.874 120.300 0.095 0.000 2.569 83 Y HA 0.241 4.791 4.550 -0.001 0.000 0.332 83 Y C 0.343 176.285 175.900 0.070 0.000 1.120 83 Y CA 0.873 59.030 58.100 0.095 0.000 1.416 83 Y CB 0.265 38.787 38.460 0.103 0.000 1.210 83 Y HN 0.716 nan 8.280 nan 0.000 0.528 84 N N 5.852 124.334 118.700 -0.364 0.000 2.406 84 N HA 0.121 4.861 4.740 -0.001 0.000 0.283 84 N C -0.117 175.205 175.510 -0.312 0.000 1.074 84 N CA -0.456 52.479 53.050 -0.192 0.000 0.916 84 N CB 1.313 39.762 38.487 -0.062 0.000 1.639 84 N HN 0.815 nan 8.380 nan 0.000 0.485 85 L N 1.924 123.052 121.223 -0.159 0.000 2.275 85 L HA -0.048 4.292 4.340 -0.001 0.000 0.215 85 L C 1.660 178.490 176.870 -0.067 0.000 1.119 85 L CA 1.078 55.858 54.840 -0.100 0.000 0.790 85 L CB -0.018 42.051 42.059 0.018 0.000 0.919 85 L HN 0.601 nan 8.230 nan 0.000 0.443 86 E N -0.223 119.946 120.200 -0.053 0.000 2.158 86 E HA -0.065 4.284 4.350 -0.001 0.000 0.191 86 E C 0.430 177.013 176.600 -0.029 0.000 0.982 86 E CA -0.091 56.294 56.400 -0.025 0.000 0.823 86 E CB 0.073 29.767 29.700 -0.010 0.000 0.766 86 E HN 0.462 nan 8.360 nan 0.000 0.468 87 N N 0.418 119.083 118.700 -0.059 0.000 2.305 87 N HA -0.073 4.667 4.740 -0.001 0.000 0.232 87 N C 0.451 175.956 175.510 -0.007 0.000 1.274 87 N CA 0.509 53.537 53.050 -0.037 0.000 0.870 87 N CB 0.468 38.909 38.487 -0.076 0.000 1.105 87 N HN 0.069 nan 8.380 nan 0.000 0.436 88 A N 0.183 123.030 122.820 0.045 0.000 2.081 88 A HA 0.146 4.465 4.320 -0.001 0.000 0.214 88 A C 0.151 177.829 177.584 0.157 0.000 1.158 88 A CA 0.604 52.692 52.037 0.085 0.000 0.724 88 A CB -0.149 18.905 19.000 0.091 0.000 0.826 88 A HN 0.567 nan 8.150 nan 0.000 0.463 89 F N -0.302 119.619 119.950 -0.049 0.000 2.615 89 F HA 0.521 5.047 4.527 -0.001 0.000 0.312 89 F C -1.858 173.904 175.800 -0.064 0.000 1.119 89 F CA -1.110 56.851 58.000 -0.065 0.000 0.979 89 F CB 1.337 40.285 39.000 -0.087 0.000 1.266 89 F HN -0.077 nan 8.300 nan 0.000 0.444 90 N N 3.200 121.282 118.700 -1.029 0.000 2.258 90 N HA 0.236 4.976 4.740 -0.001 0.000 0.299 90 N C -0.268 174.572 175.510 -1.118 0.000 1.047 90 N CA -0.448 52.168 53.050 -0.724 0.000 0.814 90 N CB 2.248 40.488 38.487 -0.410 0.000 1.413 90 N HN 0.605 nan 8.380 nan 0.000 0.478 91 S N 0.585 115.981 115.700 -0.507 0.000 2.522 91 S HA 0.076 4.546 4.470 -0.001 0.000 0.227 91 S C 0.140 174.785 174.600 0.075 0.000 0.986 91 S CA 0.429 58.429 58.200 -0.333 0.000 0.929 91 S CB -0.086 62.840 63.200 -0.456 0.000 0.769 91 S HN 0.504 nan 8.310 nan 0.000 0.529 92 F N 0.942 121.028 119.950 0.227 0.000 2.495 92 F HA 0.691 5.217 4.527 -0.001 0.000 0.327 92 F C 0.228 176.153 175.800 0.208 0.000 1.103 92 F CA -0.589 57.632 58.000 0.367 0.000 0.949 92 F CB 1.339 40.592 39.000 0.421 0.000 1.142 92 F HN -0.010 nan 8.300 nan 0.000 0.457 93 G N 4.492 112.799 108.800 -0.821 0.000 2.708 93 G HA2 0.733 4.692 3.960 -0.001 0.000 0.289 93 G HA3 0.733 4.692 3.960 -0.001 0.000 0.289 93 G C -1.936 172.427 174.900 -0.895 0.000 1.416 93 G CA -1.086 43.646 45.100 -0.613 0.000 0.829 93 G HN 0.524 nan 8.290 nan 0.000 0.480 94 R N -0.467 119.688 120.500 -0.576 0.000 2.698 94 R HA 0.863 5.203 4.340 -0.001 0.000 0.275 94 R C -1.114 174.660 176.300 -0.877 0.000 1.001 94 R CA -0.795 54.959 56.100 -0.577 0.000 0.896 94 R CB 1.287 31.478 30.300 -0.182 0.000 1.218 94 R HN 0.692 nan 8.270 nan 0.000 0.462 95 T N -0.684 113.345 114.554 -0.875 0.000 2.821 95 T HA 0.828 5.177 4.350 -0.001 0.000 0.306 95 T C -1.700 172.785 174.700 -0.359 0.000 1.313 95 T CA -0.305 61.247 62.100 -0.914 0.000 1.012 95 T CB 1.800 70.343 68.868 -0.543 0.000 1.298 95 T HN 0.716 nan 8.240 nan 0.000 0.502 96 A N 1.276 124.115 122.820 0.032 0.000 2.556 96 A HA 0.823 5.142 4.320 -0.001 0.000 0.294 96 A C -0.103 177.654 177.584 0.289 0.000 1.091 96 A CA -0.534 51.687 52.037 0.306 0.000 0.704 96 A CB 1.365 20.733 19.000 0.614 0.000 1.300 96 A HN 1.081 nan 8.150 nan 0.000 0.406 97 T N -0.363 114.361 114.554 0.284 0.000 2.856 97 T HA 0.535 4.885 4.350 -0.001 0.000 0.292 97 T C 0.518 175.272 174.700 0.089 0.000 0.980 97 T CA 0.305 62.547 62.100 0.237 0.000 1.091 97 T CB 0.577 69.600 68.868 0.260 0.000 0.936 97 T HN 1.568 nan 8.240 nan 0.000 0.503 98 T N 1.540 116.118 114.554 0.040 0.000 2.934 98 T HA 0.105 4.455 4.350 -0.001 0.000 0.306 98 T C 0.726 175.445 174.700 0.032 0.000 1.042 98 T CA -0.558 61.505 62.100 -0.062 0.000 1.145 98 T CB -0.180 68.681 68.868 -0.012 0.000 0.982 98 T HN 0.437 nan 8.240 nan 0.000 0.544 99 F N 1.793 121.774 119.950 0.052 0.000 2.333 99 F HA 0.018 4.545 4.527 -0.001 0.000 0.300 99 F C 2.038 177.865 175.800 0.044 0.000 1.083 99 F CA 0.639 58.670 58.000 0.051 0.000 1.395 99 F CB -0.669 38.355 39.000 0.039 0.000 1.056 99 F HN 0.749 nan 8.300 nan 0.000 0.529 100 D N -0.017 120.490 120.400 0.178 0.000 2.634 100 D HA 0.067 4.707 4.640 -0.001 0.000 0.262 100 D C 2.178 178.526 176.300 0.080 0.000 1.354 100 D CA 0.847 54.916 54.000 0.114 0.000 1.028 100 D CB -1.003 39.847 40.800 0.083 0.000 1.061 100 D HN 0.094 nan 8.370 nan 0.000 0.387 101 A N 0.244 123.097 122.820 0.055 0.000 1.969 101 A HA 0.268 4.588 4.320 -0.001 0.000 0.218 101 A C 1.962 179.566 177.584 0.032 0.000 1.169 101 A CA 2.121 54.180 52.037 0.036 0.000 0.635 101 A CB -1.138 17.874 19.000 0.020 0.000 0.810 101 A HN 0.911 nan 8.150 nan 0.000 0.445 102 G N -0.813 108.017 108.800 0.049 0.000 2.225 102 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.264 102 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.264 102 G C -0.157 174.763 174.900 0.032 0.000 1.060 102 G CA 0.560 45.695 45.100 0.058 0.000 0.833 102 G HN 0.777 nan 8.290 nan 0.000 0.498 103 E N -0.144 120.066 120.200 0.018 0.000 2.238 103 E HA 0.628 4.978 4.350 -0.001 0.000 0.267 103 E C 0.553 177.160 176.600 0.011 0.000 0.887 103 E CA -1.408 54.955 56.400 -0.063 0.000 0.769 103 E CB 1.260 30.887 29.700 -0.123 0.000 1.187 103 E HN 0.421 nan 8.360 nan 0.000 0.416 104 W N 2.424 123.720 121.300 -0.006 0.000 2.578 104 W HA 0.686 5.345 4.660 -0.000 0.000 0.353 104 W C -0.949 175.541 176.519 -0.049 0.000 1.088 104 W CA -0.893 56.435 57.345 -0.028 0.000 1.235 104 W CB 0.807 30.241 29.460 -0.042 0.000 1.362 104 W HN 0.552 nan 8.180 nan 0.000 0.592 105 T N -0.109 114.564 114.554 0.199 0.000 2.900 105 T HA 0.691 5.040 4.350 -0.001 0.000 0.303 105 T C -1.868 172.849 174.700 0.028 0.000 1.142 105 T CA -0.753 61.341 62.100 -0.010 0.000 1.007 105 T CB 2.273 71.075 68.868 -0.111 0.000 1.156 105 T HN 0.575 nan 8.240 nan 0.000 0.490 106 L N 1.520 122.680 121.223 -0.104 0.000 2.445 106 L HA 0.588 4.928 4.340 -0.001 0.000 0.262 106 L C -1.385 175.274 176.870 -0.352 0.000 0.974 106 L CA -0.510 54.237 54.840 -0.155 0.000 0.822 106 L CB 2.195 44.294 42.059 0.067 0.000 1.339 106 L HN 0.866 nan 8.230 nan 0.000 0.409 107 H N 2.906 122.004 119.070 0.047 0.000 2.551 107 H HA 0.612 5.168 4.556 -0.001 0.000 0.321 107 H C -0.571 174.788 175.328 0.051 0.000 1.028 107 H CA -0.207 55.880 56.048 0.064 0.000 1.215 107 H CB 1.872 31.675 29.762 0.068 0.000 1.414 107 H HN 0.680 nan 8.280 nan 0.000 0.480 108 T N 1.554 116.187 114.554 0.133 0.000 2.627 108 T HA 0.466 4.816 4.350 -0.001 0.000 0.294 108 T C -1.160 173.522 174.700 -0.029 0.000 1.230 108 T CA -0.284 61.871 62.100 0.091 0.000 1.084 108 T CB 0.936 69.874 68.868 0.117 0.000 1.693 108 T HN 0.366 nan 8.240 nan 0.000 0.465 109 V N 0.424 120.296 119.914 -0.070 0.000 2.823 109 V HA 0.764 4.883 4.120 -0.001 0.000 0.312 109 V C -0.412 175.572 176.094 -0.183 0.000 1.072 109 V CA -1.124 61.050 62.300 -0.209 0.000 0.937 109 V CB 1.544 33.122 31.823 -0.408 0.000 1.013 109 V HN 0.978 nan 8.190 nan 0.000 0.430 110 K N 4.859 125.123 120.400 -0.227 0.000 2.436 110 K HA 0.299 4.619 4.320 -0.001 0.000 0.282 110 K C -2.188 174.203 176.600 -0.348 0.000 1.044 110 K CA -1.102 54.957 56.287 -0.380 0.000 1.028 110 K CB 0.541 32.766 32.500 -0.460 0.000 0.919 110 K HN 0.728 nan 8.250 nan 0.000 0.474 111 P HA 0.063 nan 4.420 nan 0.000 0.272 111 P C -0.174 176.942 177.300 -0.306 0.000 1.223 111 P CA -0.347 62.557 63.100 -0.327 0.000 0.784 111 P CB 1.024 32.540 31.700 -0.307 0.000 0.923 112 G N 1.096 109.707 108.800 -0.316 0.000 2.562 112 G HA2 0.369 4.328 3.960 -0.001 0.000 0.275 112 G HA3 0.369 4.328 3.960 -0.001 0.000 0.275 112 G C -0.462 174.314 174.900 -0.208 0.000 1.196 112 G CA -0.593 44.363 45.100 -0.239 0.000 0.908 112 G HN 0.369 nan 8.290 nan 0.000 0.524 113 V N 0.309 120.145 119.914 -0.129 0.000 2.614 113 V HA 0.378 4.498 4.120 -0.001 0.000 0.291 113 V C 0.683 176.742 176.094 -0.058 0.000 1.049 113 V CA -0.186 62.076 62.300 -0.064 0.000 1.038 113 V CB 0.929 32.737 31.823 -0.025 0.000 0.980 113 V HN 0.729 nan 8.190 nan 0.000 0.481 114 V N 2.952 122.864 119.914 -0.004 0.000 2.960 114 V HA 0.747 4.867 4.120 -0.001 0.000 0.315 114 V C -0.469 175.665 176.094 0.067 0.000 1.087 114 V CA -1.076 61.243 62.300 0.031 0.000 0.982 114 V CB 2.360 34.225 31.823 0.070 0.000 1.039 114 V HN 0.727 nan 8.190 nan 0.000 0.437 115 N N 2.659 121.393 118.700 0.056 0.000 2.489 115 N HA 0.403 5.142 4.740 -0.001 0.000 0.284 115 N C -0.215 175.322 175.510 0.045 0.000 1.158 115 N CA -0.432 52.644 53.050 0.044 0.000 0.965 115 N CB 1.090 39.594 38.487 0.027 0.000 1.195 115 N HN 1.032 nan 8.380 nan 0.000 0.506 116 N N -0.398 118.317 118.700 0.024 0.000 2.328 116 N HA 0.175 4.914 4.740 -0.001 0.000 0.277 116 N C 0.715 176.227 175.510 0.004 0.000 1.286 116 N CA -0.243 52.809 53.050 0.003 0.000 0.949 116 N CB -0.218 38.258 38.487 -0.018 0.000 1.136 116 N HN 0.451 nan 8.380 nan 0.000 0.550 117 A N -1.437 121.379 122.820 -0.007 0.000 2.067 117 A HA 0.169 4.489 4.320 -0.001 0.000 0.219 117 A C 1.918 179.502 177.584 0.000 0.000 1.158 117 A CA 1.548 53.583 52.037 -0.003 0.000 0.661 117 A CB -1.207 17.787 19.000 -0.011 0.000 0.801 117 A HN 0.840 nan 8.150 nan 0.000 0.452 118 A N -2.026 120.793 122.820 -0.001 0.000 2.275 118 A HA 0.434 4.754 4.320 -0.001 0.000 0.212 118 A C 1.727 179.313 177.584 0.003 0.000 1.201 118 A CA 1.120 53.158 52.037 0.000 0.000 0.843 118 A CB -0.655 18.344 19.000 -0.002 0.000 0.873 118 A HN 1.760 nan 8.150 nan 0.000 0.492 119 G N -1.551 107.253 108.800 0.006 0.000 2.175 119 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.244 119 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.244 119 G C 0.151 175.057 174.900 0.009 0.000 0.982 119 G CA 0.113 45.219 45.100 0.009 0.000 0.641 119 G HN 0.776 nan 8.290 nan 0.000 0.527 120 V N 2.200 122.118 119.914 0.008 0.000 2.461 120 V HA 0.438 4.558 4.120 -0.001 0.000 0.275 120 V C -1.541 174.563 176.094 0.016 0.000 1.047 120 V CA -1.494 60.811 62.300 0.009 0.000 0.955 120 V CB 1.451 33.276 31.823 0.004 0.000 0.988 120 V HN 0.111 nan 8.190 nan 0.000 0.471 121 P HA 0.253 nan 4.420 nan 0.000 0.271 121 P C -0.483 176.845 177.300 0.047 0.000 1.216 121 P CA 0.008 63.128 63.100 0.033 0.000 0.776 121 P CB 0.476 32.191 31.700 0.026 0.000 0.881 122 M N 1.688 121.335 119.600 0.078 0.000 2.472 122 M HA 0.554 5.033 4.480 -0.001 0.000 0.331 122 M C 0.424 176.835 176.300 0.185 0.000 1.170 122 M CA -0.938 54.433 55.300 0.118 0.000 1.009 122 M CB 1.893 34.560 32.600 0.111 0.000 1.672 122 M HN 0.290 nan 8.290 nan 0.000 0.453 123 A N 2.770 125.745 122.820 0.259 0.000 2.406 123 A HA 0.451 4.771 4.320 -0.001 0.000 0.243 123 A C -2.449 175.334 177.584 0.331 0.000 1.082 123 A CA -1.087 51.126 52.037 0.294 0.000 0.786 123 A CB -0.796 18.425 19.000 0.367 0.000 1.029 123 A HN 0.444 nan 8.150 nan 0.000 0.495 124 P HA 0.135 nan 4.420 nan 0.000 0.264 124 P C -0.574 176.785 177.300 0.098 0.000 1.183 124 P CA 1.006 64.155 63.100 0.082 0.000 0.763 124 P CB 0.235 31.949 31.700 0.023 0.000 0.807 125 H N 1.405 120.387 119.070 -0.147 0.000 3.042 125 H HA 0.530 5.085 4.556 -0.001 0.000 0.346 125 H C -1.520 173.668 175.328 -0.233 0.000 1.294 125 H CA -0.984 54.806 56.048 -0.431 0.000 1.141 125 H CB 0.663 29.910 29.762 -0.857 0.000 1.872 125 H HN 0.163 nan 8.280 nan 0.000 0.541 126 I N 2.091 122.515 120.570 -0.242 0.000 2.465 126 I HA 0.187 4.357 4.170 -0.001 0.000 0.291 126 I C -0.402 175.709 176.117 -0.010 0.000 1.014 126 I CA -0.839 60.379 61.300 -0.136 0.000 1.093 126 I CB 1.745 39.651 38.000 -0.157 0.000 1.267 126 I HN 0.392 nan 8.210 nan 0.000 0.431 127 N N 7.438 126.220 118.700 0.137 0.000 2.444 127 N HA 0.528 5.267 4.740 -0.001 0.000 0.271 127 N C -0.786 174.845 175.510 0.201 0.000 1.069 127 N CA -0.138 53.052 53.050 0.234 0.000 0.965 127 N CB 2.125 40.822 38.487 0.349 0.000 1.092 127 N HN 0.425 nan 8.380 nan 0.000 0.476 128 I N 0.803 121.497 120.570 0.208 0.000 2.509 128 I HA 0.209 4.379 4.170 -0.001 0.000 0.293 128 I C -0.189 176.075 176.117 0.245 0.000 1.020 128 I CA -0.559 60.831 61.300 0.150 0.000 1.088 128 I CB 1.900 39.945 38.000 0.074 0.000 1.267 128 I HN 0.229 nan 8.210 nan 0.000 0.430 129 S N 5.974 121.780 115.700 0.177 0.000 2.552 129 S HA 0.526 4.996 4.470 -0.001 0.000 0.314 129 S C -0.794 173.773 174.600 -0.056 0.000 1.099 129 S CA -0.436 57.831 58.200 0.113 0.000 1.070 129 S CB 1.428 64.778 63.200 0.250 0.000 0.998 129 S HN 0.376 nan 8.310 nan 0.000 0.474 130 L N 4.592 125.693 121.223 -0.205 0.000 2.282 130 L HA 0.749 5.089 4.340 -0.001 0.000 0.288 130 L C -1.678 174.996 176.870 -0.327 0.000 1.033 130 L CA -0.071 54.675 54.840 -0.157 0.000 0.807 130 L CB 0.118 42.118 42.059 -0.098 0.000 1.209 130 L HN 0.482 nan 8.230 nan 0.000 0.423 131 F N 4.164 124.161 119.950 0.078 0.000 2.561 131 F HA 0.942 5.468 4.527 -0.001 0.000 0.321 131 F C 0.266 176.126 175.800 0.101 0.000 1.065 131 F CA -0.091 57.983 58.000 0.125 0.000 0.934 131 F CB 2.013 41.162 39.000 0.247 0.000 1.215 131 F HN 0.763 nan 8.300 nan 0.000 0.471 132 A N 1.452 124.411 122.820 0.232 0.000 2.517 132 A HA 0.480 4.800 4.320 -0.001 0.000 0.296 132 A C -1.176 176.434 177.584 0.044 0.000 0.983 132 A CA -1.102 51.006 52.037 0.119 0.000 0.634 132 A CB 0.826 19.888 19.000 0.102 0.000 1.341 132 A HN 0.848 nan 8.150 nan 0.000 0.438 133 R N 0.414 120.916 120.500 0.003 0.000 2.538 133 R HA 0.382 4.721 4.340 -0.001 0.000 0.282 133 R C 1.176 177.464 176.300 -0.020 0.000 1.009 133 R CA 1.906 57.984 56.100 -0.037 0.000 1.063 133 R CB -0.043 30.214 30.300 -0.071 0.000 0.945 133 R HN 2.561 nan 8.270 nan 0.000 0.414 134 G N 3.839 112.622 108.800 -0.027 0.000 2.195 134 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.246 134 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.246 134 G C 0.139 175.017 174.900 -0.037 0.000 0.984 134 G CA 0.170 45.254 45.100 -0.026 0.000 0.633 134 G HN 0.583 nan 8.290 nan 0.000 0.525 135 I N 1.842 122.390 120.570 -0.036 0.000 2.330 135 I HA 0.255 4.425 4.170 -0.001 0.000 0.286 135 I C 0.974 177.063 176.117 -0.047 0.000 1.025 135 I CA -0.956 60.304 61.300 -0.066 0.000 1.197 135 I CB 1.193 39.140 38.000 -0.087 0.000 1.358 135 I HN -0.070 nan 8.210 nan 0.000 0.467 136 N N 5.236 123.899 118.700 -0.062 0.000 2.188 136 N HA 0.037 4.776 4.740 -0.001 0.000 0.184 136 N C 0.287 175.774 175.510 -0.038 0.000 1.018 136 N CA 1.321 54.346 53.050 -0.043 0.000 0.858 136 N CB 0.584 39.041 38.487 -0.050 0.000 0.989 136 N HN 0.521 nan 8.380 nan 0.000 0.426 137 I N 1.488 122.000 120.570 -0.097 0.000 2.534 137 I HA 0.065 4.235 4.170 -0.001 0.000 0.288 137 I C -0.397 175.537 176.117 -0.305 0.000 1.077 137 I CA -0.895 60.320 61.300 -0.141 0.000 1.051 137 I CB 1.364 39.255 38.000 -0.181 0.000 1.234 137 I HN 0.160 nan 8.210 nan 0.000 0.425 138 H N 6.814 125.641 119.070 -0.406 0.000 2.998 138 H HA 0.138 4.694 4.556 -0.001 0.000 0.353 138 H C -1.358 173.545 175.328 -0.707 0.000 1.099 138 H CA -0.089 55.516 56.048 -0.737 0.000 1.393 138 H CB 0.463 29.349 29.762 -1.461 0.000 1.343 138 H HN 0.478 nan 8.280 nan 0.000 0.609 139 L N 3.369 124.190 121.223 -0.671 0.000 2.289 139 L HA 0.217 4.556 4.340 -0.001 0.000 0.285 139 L C 0.263 176.920 176.870 -0.355 0.000 1.049 139 L CA -0.633 53.818 54.840 -0.649 0.000 0.804 139 L CB 0.935 42.415 42.059 -0.965 0.000 1.195 139 L HN 0.574 nan 8.230 nan 0.000 0.428 140 H N 1.501 120.587 119.070 0.027 0.000 2.467 140 H HA 0.503 5.059 4.556 -0.001 0.000 0.326 140 H C -0.354 175.271 175.328 0.496 0.000 1.094 140 H CA -0.192 56.023 56.048 0.280 0.000 1.253 140 H CB 2.195 32.155 29.762 0.331 0.000 1.439 140 H HN 0.502 nan 8.280 nan 0.000 0.479 141 T N 2.137 117.064 114.554 0.622 0.000 2.787 141 T HA 0.539 4.888 4.350 -0.001 0.000 0.297 141 T C -0.840 174.156 174.700 0.493 0.000 1.221 141 T CA -0.749 61.653 62.100 0.503 0.000 1.006 141 T CB 1.924 70.994 68.868 0.338 0.000 1.328 141 T HN 0.594 nan 8.240 nan 0.000 0.509 142 R N 1.061 121.820 120.500 0.431 0.000 2.686 142 R HA 0.614 4.953 4.340 -0.001 0.000 0.283 142 R C -1.319 174.919 176.300 -0.103 0.000 0.978 142 R CA -0.815 55.396 56.100 0.184 0.000 0.897 142 R CB 2.103 32.530 30.300 0.212 0.000 1.192 142 R HN 0.505 nan 8.270 nan 0.000 0.457 143 L N 3.162 124.120 121.223 -0.441 0.000 2.296 143 L HA 0.517 4.856 4.340 -0.001 0.000 0.286 143 L C -1.473 174.912 176.870 -0.807 0.000 1.023 143 L CA -0.568 53.754 54.840 -0.863 0.000 0.812 143 L CB 0.681 42.119 42.059 -1.035 0.000 1.223 143 L HN 0.589 nan 8.230 nan 0.000 0.421 144 Y N 3.370 123.322 120.300 -0.580 0.000 2.549 144 Y HA 0.523 5.073 4.550 -0.001 0.000 0.339 144 Y C -0.654 174.869 175.900 -0.629 0.000 1.053 144 Y CA -0.432 57.417 58.100 -0.418 0.000 1.105 144 Y CB 1.919 40.315 38.460 -0.107 0.000 1.258 144 Y HN 0.350 nan 8.280 nan 0.000 0.478 145 F N 1.090 121.041 119.950 0.001 0.000 2.443 145 F HA 0.226 4.752 4.527 -0.001 0.000 0.335 145 F C 1.001 176.833 175.800 0.053 0.000 1.104 145 F CA -1.131 56.787 58.000 -0.137 0.000 1.013 145 F CB 1.084 39.841 39.000 -0.405 0.000 1.136 145 F HN 0.570 nan 8.300 nan 0.000 0.470 146 D N 0.080 120.655 120.400 0.292 0.000 2.264 146 D HA -0.178 4.461 4.640 -0.001 0.000 0.208 146 D C 0.716 177.144 176.300 0.212 0.000 0.966 146 D CA 0.931 55.068 54.000 0.228 0.000 0.864 146 D CB -0.587 40.334 40.800 0.201 0.000 0.933 146 D HN 0.571 nan 8.370 nan 0.000 0.499 147 D N -0.006 120.556 120.400 0.271 0.000 2.352 147 D HA -0.012 4.628 4.640 -0.001 0.000 0.236 147 D C 0.311 176.693 176.300 0.137 0.000 1.148 147 D CA -0.055 54.057 54.000 0.187 0.000 0.844 147 D CB -0.125 40.795 40.800 0.201 0.000 0.933 147 D HN 0.138 nan 8.370 nan 0.000 0.507 148 E N -0.209 120.079 120.200 0.147 0.000 2.968 148 E HA 0.269 4.618 4.350 -0.001 0.000 0.202 148 E C 1.247 177.904 176.600 0.096 0.000 0.979 148 E CA -0.164 56.306 56.400 0.116 0.000 1.192 148 E CB 0.906 30.701 29.700 0.158 0.000 1.059 148 E HN 0.269 nan 8.360 nan 0.000 0.470 149 A N 0.983 123.850 122.820 0.078 0.000 1.940 149 A HA -0.331 3.989 4.320 -0.001 0.000 0.221 149 A C 2.136 179.739 177.584 0.033 0.000 1.190 149 A CA 1.804 53.871 52.037 0.050 0.000 0.647 149 A CB -0.318 18.708 19.000 0.043 0.000 0.821 149 A HN 0.262 nan 8.150 nan 0.000 0.457 150 Q N -1.049 118.772 119.800 0.034 0.000 2.002 150 Q HA -0.168 4.172 4.340 -0.001 0.000 0.204 150 Q C 2.560 178.575 176.000 0.025 0.000 0.988 150 Q CA 1.710 57.527 55.803 0.024 0.000 0.843 150 Q CB -0.434 28.317 28.738 0.021 0.000 0.908 150 Q HN 0.707 nan 8.270 nan 0.000 0.420 151 A N 1.474 124.317 122.820 0.039 0.000 1.865 151 A HA -0.263 4.057 4.320 -0.001 0.000 0.217 151 A C 1.773 179.384 177.584 0.046 0.000 1.191 151 A CA 1.899 53.967 52.037 0.051 0.000 0.623 151 A CB -0.807 18.239 19.000 0.076 0.000 0.826 151 A HN 0.348 nan 8.150 nan 0.000 0.444 152 N N 0.447 119.173 118.700 0.044 0.000 2.192 152 N HA -0.149 4.591 4.740 -0.001 0.000 0.188 152 N C 1.733 177.203 175.510 -0.066 0.000 1.013 152 N CA 1.615 54.647 53.050 -0.029 0.000 0.863 152 N CB -0.577 37.894 38.487 -0.026 0.000 0.990 152 N HN 0.521 nan 8.380 nan 0.000 0.430 153 A N 0.711 123.516 122.820 -0.026 0.000 1.969 153 A HA -0.056 4.263 4.320 -0.001 0.000 0.218 153 A C 1.914 179.483 177.584 -0.025 0.000 1.169 153 A CA 1.192 53.213 52.037 -0.027 0.000 0.635 153 A CB -0.024 18.971 19.000 -0.009 0.000 0.810 153 A HN 0.033 nan 8.150 nan 0.000 0.445 154 K N -0.765 119.627 120.400 -0.012 0.000 2.426 154 K HA 0.082 4.402 4.320 -0.001 0.000 0.193 154 K C 0.499 177.094 176.600 -0.008 0.000 1.028 154 K CA -0.153 56.131 56.287 -0.006 0.000 1.047 154 K CB -1.401 31.103 32.500 0.007 0.000 0.821 154 K HN 0.437 nan 8.250 nan 0.000 0.513 155 C N 4.617 123.906 119.300 -0.018 0.000 2.592 155 C HA 0.043 4.503 4.460 -0.001 0.000 0.408 155 C C -0.711 174.261 174.990 -0.030 0.000 1.436 155 C CA -1.449 57.560 59.018 -0.016 0.000 1.595 155 C CB 0.275 27.995 27.740 -0.034 0.000 2.487 155 C HN 0.304 nan 8.230 nan 0.000 0.610 156 P HA -0.085 nan 4.420 nan 0.000 0.221 156 P C 1.531 178.806 177.300 -0.041 0.000 1.150 156 P CA 1.358 64.443 63.100 -0.025 0.000 0.800 156 P CB 0.064 31.751 31.700 -0.021 0.000 0.787 157 V N -0.032 119.847 119.914 -0.058 0.000 2.302 157 V HA -0.152 3.967 4.120 -0.001 0.000 0.243 157 V C 2.601 178.673 176.094 -0.037 0.000 1.036 157 V CA 1.182 63.427 62.300 -0.090 0.000 1.020 157 V CB -1.252 30.459 31.823 -0.187 0.000 0.657 157 V HN -0.011 nan 8.190 nan 0.000 0.453 158 L N 0.795 121.976 121.223 -0.069 0.000 2.127 158 L HA -0.137 4.202 4.340 -0.001 0.000 0.211 158 L C 2.044 178.886 176.870 -0.047 0.000 1.089 158 L CA 1.812 56.588 54.840 -0.106 0.000 0.757 158 L CB -1.069 40.790 42.059 -0.334 0.000 0.899 158 L HN 0.383 nan 8.230 nan 0.000 0.434 159 N N -0.937 117.738 118.700 -0.041 0.000 2.515 159 N HA -0.054 4.685 4.740 -0.001 0.000 0.185 159 N C 1.658 177.170 175.510 0.003 0.000 1.109 159 N CA 0.497 53.535 53.050 -0.021 0.000 0.903 159 N CB 0.142 38.615 38.487 -0.023 0.000 0.969 159 N HN 0.407 nan 8.380 nan 0.000 0.450 160 L N 0.750 121.985 121.223 0.021 0.000 2.341 160 L HA 0.138 4.477 4.340 -0.001 0.000 0.214 160 L C 0.654 177.562 176.870 0.063 0.000 1.115 160 L CA 0.274 55.139 54.840 0.043 0.000 0.820 160 L CB 0.047 42.137 42.059 0.051 0.000 0.944 160 L HN 0.027 nan 8.230 nan 0.000 0.452 161 I N 0.467 121.077 120.570 0.068 0.000 2.406 161 I HA -0.063 4.107 4.170 -0.001 0.000 0.293 161 I C 1.392 177.523 176.117 0.023 0.000 1.101 161 I CA 0.097 61.431 61.300 0.057 0.000 1.334 161 I CB 0.594 38.626 38.000 0.054 0.000 1.421 161 I HN 0.206 nan 8.210 nan 0.000 0.513 162 E N 4.113 124.326 120.200 0.022 0.000 2.048 162 E HA -0.214 4.136 4.350 -0.001 0.000 0.202 162 E C 0.406 177.007 176.600 0.002 0.000 1.021 162 E CA 1.326 57.733 56.400 0.011 0.000 0.825 162 E CB 0.168 29.875 29.700 0.011 0.000 0.756 162 E HN 0.569 nan 8.360 nan 0.000 0.454 163 Q N 0.215 120.013 119.800 -0.003 0.000 2.349 163 Q HA 0.096 4.436 4.340 -0.001 0.000 0.254 163 Q C -1.845 174.147 176.000 -0.014 0.000 0.980 163 Q CA -1.782 54.015 55.803 -0.009 0.000 0.924 163 Q CB 1.103 29.834 28.738 -0.012 0.000 1.209 163 Q HN 0.115 nan 8.270 nan 0.000 0.445 164 P HA -0.233 nan 4.420 nan 0.000 0.217 164 P C 0.788 178.075 177.300 -0.021 0.000 1.151 164 P CA 1.433 64.522 63.100 -0.019 0.000 0.849 164 P CB 0.497 32.188 31.700 -0.016 0.000 0.787 165 Q N -0.326 119.462 119.800 -0.020 0.000 2.152 165 Q HA -0.153 4.186 4.340 -0.001 0.000 0.206 165 Q C 2.257 178.240 176.000 -0.029 0.000 0.985 165 Q CA 1.601 57.391 55.803 -0.022 0.000 0.863 165 Q CB -0.764 27.961 28.738 -0.022 0.000 0.904 165 Q HN 0.365 nan 8.270 nan 0.000 0.422 166 R N 0.007 120.487 120.500 -0.033 0.000 2.189 166 R HA 0.036 4.376 4.340 -0.001 0.000 0.218 166 R C 2.105 178.377 176.300 -0.046 0.000 1.074 166 R CA 0.724 56.795 56.100 -0.048 0.000 0.991 166 R CB -0.126 30.142 30.300 -0.055 0.000 0.883 166 R HN 0.233 nan 8.270 nan 0.000 0.457 167 R N 1.103 121.582 120.500 -0.035 0.000 2.115 167 R HA -0.113 4.227 4.340 -0.001 0.000 0.230 167 R C 1.821 178.105 176.300 -0.028 0.000 1.111 167 R CA 1.239 57.315 56.100 -0.040 0.000 0.976 167 R CB -0.106 30.159 30.300 -0.058 0.000 0.870 167 R HN 0.349 nan 8.270 nan 0.000 0.445 168 E N -0.032 120.157 120.200 -0.018 0.000 2.204 168 E HA -0.156 4.193 4.350 -0.001 0.000 0.195 168 E C 1.811 178.427 176.600 0.027 0.000 0.990 168 E CA 1.617 58.020 56.400 0.005 0.000 0.821 168 E CB -0.092 29.609 29.700 0.001 0.000 0.750 168 E HN 0.457 nan 8.360 nan 0.000 0.477 169 T N -1.038 113.517 114.554 0.001 0.000 3.051 169 T HA -0.057 4.292 4.350 -0.001 0.000 0.269 169 T C 1.626 176.385 174.700 0.098 0.000 1.127 169 T CA 0.619 62.713 62.100 -0.010 0.000 1.107 169 T CB -0.081 68.731 68.868 -0.093 0.000 0.898 169 T HN 0.108 nan 8.240 nan 0.000 0.517 170 L N -0.506 120.815 121.223 0.163 0.000 2.585 170 L HA 0.437 4.777 4.340 -0.001 0.000 0.226 170 L C 0.081 177.152 176.870 0.335 0.000 1.113 170 L CA -0.222 54.820 54.840 0.336 0.000 0.876 170 L CB 0.009 42.232 42.059 0.273 0.000 1.072 170 L HN 0.234 nan 8.230 nan 0.000 0.468 171 I N 1.028 121.735 120.570 0.229 0.000 2.312 171 I HA 0.215 4.385 4.170 -0.001 0.000 0.291 171 I C 0.730 176.976 176.117 0.216 0.000 1.031 171 I CA 0.103 61.506 61.300 0.172 0.000 1.293 171 I CB 1.254 39.321 38.000 0.111 0.000 1.403 171 I HN -0.064 nan 8.210 nan 0.000 0.484 172 A N 5.305 128.209 122.820 0.140 0.000 2.401 172 A HA 0.648 4.967 4.320 -0.001 0.000 0.259 172 A C 0.436 178.184 177.584 0.274 0.000 1.103 172 A CA -0.579 51.593 52.037 0.226 0.000 0.789 172 A CB 0.090 19.096 19.000 0.009 0.000 1.035 172 A HN 0.697 nan 8.150 nan 0.000 0.491 173 K N 2.967 123.529 120.400 0.270 0.000 2.284 173 K HA 0.364 4.683 4.320 -0.001 0.000 0.287 173 K C 0.265 177.014 176.600 0.247 0.000 1.081 173 K CA -0.406 56.019 56.287 0.230 0.000 0.910 173 K CB 0.148 32.730 32.500 0.138 0.000 1.088 173 K HN 0.893 nan 8.250 nan 0.000 0.478 174 R N 1.289 121.947 120.500 0.264 0.000 2.623 174 R HA 0.345 4.685 4.340 -0.001 0.000 0.271 174 R C 0.260 176.512 176.300 -0.079 0.000 1.043 174 R CA 0.880 56.963 56.100 -0.029 0.000 1.083 174 R CB -0.195 30.082 30.300 -0.038 0.000 0.974 174 R HN 1.033 nan 8.270 nan 0.000 0.436 175 C N 0.373 119.564 119.300 -0.182 0.000 3.251 175 C HA 0.659 5.119 4.460 -0.001 0.000 0.376 175 C C -1.128 173.781 174.990 -0.135 0.000 1.791 175 C CA -0.983 57.971 59.018 -0.107 0.000 1.163 175 C CB 1.357 29.068 27.740 -0.049 0.000 2.128 175 C HN 0.909 nan 8.230 nan 0.000 0.429 176 E N -0.214 119.939 120.200 -0.079 0.000 2.292 176 E HA 0.704 5.054 4.350 -0.001 0.000 0.272 176 E C -1.891 174.685 176.600 -0.039 0.000 0.881 176 E CA -0.463 55.898 56.400 -0.065 0.000 0.754 176 E CB 2.310 31.979 29.700 -0.052 0.000 1.201 176 E HN 0.666 nan 8.360 nan 0.000 0.425 177 V N 4.788 124.685 119.914 -0.027 0.000 2.407 177 V HA 0.227 4.347 4.120 -0.001 0.000 0.291 177 V C -0.570 175.526 176.094 0.003 0.000 1.018 177 V CA -0.600 61.694 62.300 -0.010 0.000 0.842 177 V CB 1.616 33.435 31.823 -0.006 0.000 0.996 177 V HN 0.956 nan 8.190 nan 0.000 0.426 178 D N 4.359 124.760 120.400 0.002 0.000 2.708 178 D HA -0.195 4.445 4.640 -0.001 0.000 0.236 178 D C 1.281 177.582 176.300 0.002 0.000 1.146 178 D CA 1.341 55.344 54.000 0.006 0.000 0.662 178 D CB -0.758 40.051 40.800 0.016 0.000 1.059 178 D HN 1.407 nan 8.370 nan 0.000 0.428 179 G N 0.313 109.110 108.800 -0.006 0.000 2.168 179 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.257 179 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.257 179 G C 0.250 175.143 174.900 -0.011 0.000 0.997 179 G CA 1.105 46.199 45.100 -0.010 0.000 0.708 179 G HN 0.612 nan 8.290 nan 0.000 0.520 180 K N 0.307 120.703 120.400 -0.007 0.000 2.259 180 K HA 0.558 4.877 4.320 -0.001 0.000 0.249 180 K C 0.169 176.753 176.600 -0.026 0.000 0.942 180 K CA -0.433 55.853 56.287 -0.001 0.000 0.816 180 K CB 0.954 33.471 32.500 0.029 0.000 1.155 180 K HN 0.020 nan 8.250 nan 0.000 0.428 181 T N 1.983 116.517 114.554 -0.035 0.000 2.817 181 T HA 0.332 4.681 4.350 -0.001 0.000 0.295 181 T C -0.308 174.334 174.700 -0.096 0.000 0.958 181 T CA -0.305 61.732 62.100 -0.106 0.000 1.157 181 T CB 0.789 69.593 68.868 -0.107 0.000 0.898 181 T HN 0.595 nan 8.240 nan 0.000 0.536 182 A N 3.339 126.049 122.820 -0.183 0.000 2.469 182 A HA 0.830 5.150 4.320 -0.001 0.000 0.299 182 A C -1.681 175.776 177.584 -0.211 0.000 1.098 182 A CA -0.897 51.083 52.037 -0.096 0.000 0.737 182 A CB 1.367 20.337 19.000 -0.049 0.000 1.312 182 A HN 0.760 nan 8.150 nan 0.000 0.414 183 Y N -0.217 120.130 120.300 0.079 0.000 2.421 183 Y HA 0.576 5.126 4.550 -0.001 0.000 0.339 183 Y C 0.170 176.107 175.900 0.062 0.000 0.996 183 Y CA -0.444 57.724 58.100 0.113 0.000 1.046 183 Y CB 2.102 40.691 38.460 0.215 0.000 1.226 183 Y HN 0.768 nan 8.280 nan 0.000 0.445 184 R N 3.312 123.941 120.500 0.216 0.000 2.255 184 R HA 0.480 4.819 4.340 -0.001 0.000 0.326 184 R C -1.951 174.490 176.300 0.235 0.000 0.986 184 R CA -0.529 55.645 56.100 0.122 0.000 0.847 184 R CB 0.587 30.917 30.300 0.050 0.000 1.111 184 R HN 0.635 nan 8.270 nan 0.000 0.452 185 F N 4.551 124.517 119.950 0.026 0.000 2.430 185 F HA 0.332 4.858 4.527 -0.001 0.000 0.362 185 F C -1.089 174.822 175.800 0.185 0.000 1.103 185 F CA -1.038 57.039 58.000 0.129 0.000 1.045 185 F CB 0.969 40.099 39.000 0.217 0.000 1.276 185 F HN 0.488 nan 8.300 nan 0.000 0.444 186 D N 6.202 126.480 120.400 -0.203 0.000 2.210 186 D HA 0.406 5.046 4.640 -0.001 0.000 0.249 186 D C -0.140 175.947 176.300 -0.354 0.000 1.078 186 D CA 0.217 54.146 54.000 -0.119 0.000 0.875 186 D CB 1.974 42.813 40.800 0.065 0.000 1.175 186 D HN 0.399 nan 8.370 nan 0.000 0.440 187 I N 2.560 123.052 120.570 -0.131 0.000 2.378 187 I HA 0.306 4.476 4.170 -0.001 0.000 0.291 187 I C 0.234 176.408 176.117 0.095 0.000 0.992 187 I CA -0.728 60.507 61.300 -0.109 0.000 1.154 187 I CB 1.198 39.213 38.000 0.026 0.000 1.315 187 I HN -0.021 nan 8.210 nan 0.000 0.448 188 R N 6.688 127.223 120.500 0.059 0.000 2.288 188 R HA 0.448 4.787 4.340 -0.001 0.000 0.326 188 R C 0.595 177.000 176.300 0.175 0.000 0.959 188 R CA -0.547 55.629 56.100 0.127 0.000 0.834 188 R CB 1.785 32.109 30.300 0.041 0.000 1.157 188 R HN 0.680 nan 8.270 nan 0.000 0.470 189 I N 0.776 121.478 120.570 0.220 0.000 2.315 189 I HA -0.208 3.961 4.170 -0.001 0.000 0.248 189 I C 1.047 177.280 176.117 0.194 0.000 1.117 189 I CA 1.461 62.912 61.300 0.253 0.000 1.404 189 I CB 0.119 38.180 38.000 0.102 0.000 1.071 189 I HN 0.523 nan 8.210 nan 0.000 0.419 190 Q N -0.499 119.369 119.800 0.113 0.000 2.418 190 Q HA 0.463 4.802 4.340 -0.001 0.000 0.282 190 Q C -0.284 175.733 176.000 0.028 0.000 1.044 190 Q CA 0.084 55.925 55.803 0.064 0.000 0.813 190 Q CB 2.257 31.018 28.738 0.039 0.000 1.428 190 Q HN 0.288 nan 8.270 nan 0.000 0.402 191 G N 2.151 110.957 108.800 0.010 0.000 2.488 191 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.237 191 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.237 191 G C -0.634 174.251 174.900 -0.024 0.000 1.209 191 G CA 0.032 45.124 45.100 -0.012 0.000 0.929 191 G HN 0.792 nan 8.290 nan 0.000 0.578 192 E N 1.624 121.800 120.200 -0.039 0.000 2.417 192 E HA 0.385 4.734 4.350 -0.001 0.000 0.261 192 E C 1.384 177.948 176.600 -0.060 0.000 1.000 192 E CA 1.038 57.408 56.400 -0.050 0.000 0.919 192 E CB -0.384 29.279 29.700 -0.061 0.000 0.955 192 E HN 2.405 nan 8.360 nan 0.000 0.455 193 G N 3.882 112.647 108.800 -0.058 0.000 2.153 193 G HA2 -0.380 3.579 3.960 -0.001 0.000 0.252 193 G HA3 -0.380 3.579 3.960 -0.001 0.000 0.252 193 G C 0.137 174.992 174.900 -0.075 0.000 0.994 193 G CA 0.525 45.584 45.100 -0.068 0.000 0.698 193 G HN 0.730 nan 8.290 nan 0.000 0.521 194 E N 0.948 121.112 120.200 -0.059 0.000 2.708 194 E HA 0.214 4.563 4.350 -0.001 0.000 0.260 194 E C 0.725 177.234 176.600 -0.151 0.000 0.937 194 E CA 0.716 57.084 56.400 -0.055 0.000 0.953 194 E CB 0.228 29.916 29.700 -0.019 0.000 0.915 194 E HN 0.276 nan 8.360 nan 0.000 0.487 195 T N 3.361 117.762 114.554 -0.254 0.000 2.918 195 T HA 0.131 4.480 4.350 -0.001 0.000 0.302 195 T C -0.164 174.059 174.700 -0.795 0.000 1.045 195 T CA -0.770 61.019 62.100 -0.517 0.000 1.114 195 T CB 1.046 69.518 68.868 -0.660 0.000 0.965 195 T HN 0.277 nan 8.240 nan 0.000 0.540 196 V N 3.818 123.357 119.914 -0.625 0.000 2.572 196 V HA 0.272 4.392 4.120 -0.001 0.000 0.291 196 V C -0.376 175.147 176.094 -0.953 0.000 1.039 196 V CA 0.123 62.058 62.300 -0.609 0.000 1.055 196 V CB -0.377 31.177 31.823 -0.447 0.000 0.969 196 V HN 0.636 nan 8.190 nan 0.000 0.482 197 F N 4.121 123.836 119.950 -0.391 0.000 2.532 197 F HA 0.718 5.245 4.527 -0.001 0.000 0.321 197 F C -0.246 175.333 175.800 -0.369 0.000 1.089 197 F CA -0.836 56.963 58.000 -0.336 0.000 0.926 197 F CB 1.524 40.432 39.000 -0.154 0.000 1.168 197 F HN 0.248 nan 8.300 nan 0.000 0.459 198 F N 0.493 120.644 119.950 0.336 0.000 2.497 198 F HA 0.521 5.048 4.527 -0.001 0.000 0.331 198 F C -0.268 175.633 175.800 0.169 0.000 1.060 198 F CA -0.984 57.178 58.000 0.270 0.000 0.989 198 F CB 1.213 40.447 39.000 0.390 0.000 1.245 198 F HN 0.266 nan 8.300 nan 0.000 0.486 199 D N 0.729 121.341 120.400 0.353 0.000 2.787 199 D HA 0.576 5.215 4.640 -0.001 0.000 0.246 199 D C -1.259 175.124 176.300 0.139 0.000 1.150 199 D CA -0.191 53.851 54.000 0.071 0.000 0.864 199 D CB 1.315 42.151 40.800 0.061 0.000 1.481 199 D HN 0.282 nan 8.370 nan 0.000 0.509 200 F N 0.000 119.975 119.950 0.041 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.988 58.000 -0.021 0.000 1.383 200 F CB 0.000 38.951 39.000 -0.082 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574