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 2erv_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADVSAAVGAT GQSGMTYRLG LSWDWDKSWW QTSTGRLTGY WDAGYTYWEG DATA SEQUENCE XXXXAGKHSL SFAPVFVYEF AGDSIKPFIE AGIGVAAFSG TRVGDQNLGS DATA SEQUENCE SLNFEDRIGA GLKFANGQSV GVRAIHYSNA GLKQPNDGIE SYSLFYKIPI 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 0.000 177.414 177.584 -0.283 0.000 1.274 1 A CA 0.000 51.833 52.037 -0.341 0.000 0.836 1 A CB 0.000 18.697 19.000 -0.505 0.000 0.831 2 D N 0.337 120.512 120.400 -0.375 0.000 2.575 2 D HA 0.495 5.135 4.640 -0.000 0.000 0.236 2 D C -1.120 175.020 176.300 -0.265 0.000 1.075 2 D CA -0.397 53.446 54.000 -0.263 0.000 0.860 2 D CB 2.624 43.264 40.800 -0.267 0.000 1.475 2 D HN 0.442 nan 8.370 nan 0.000 0.474 3 V N 1.121 120.946 119.914 -0.149 0.000 2.547 3 V HA 0.584 4.704 4.120 -0.000 0.000 0.299 3 V C -0.466 175.610 176.094 -0.030 0.000 1.040 3 V CA -0.062 62.181 62.300 -0.094 0.000 0.913 3 V CB 1.583 33.380 31.823 -0.043 0.000 0.992 3 V HN 0.789 nan 8.190 nan 0.000 0.449 4 S N 4.934 120.635 115.700 0.001 0.000 2.595 4 S HA 0.963 5.433 4.470 -0.000 0.000 0.281 4 S C -0.664 174.009 174.600 0.121 0.000 1.117 4 S CA -0.310 57.937 58.200 0.078 0.000 0.873 4 S CB 1.986 65.214 63.200 0.046 0.000 1.108 4 S HN 1.684 nan 8.310 nan 0.000 0.477 5 A N 0.402 123.335 122.820 0.188 0.000 2.414 5 A HA 0.970 5.290 4.320 -0.000 0.000 0.306 5 A C -0.510 177.209 177.584 0.225 0.000 1.054 5 A CA -0.602 51.544 52.037 0.182 0.000 0.724 5 A CB 1.377 20.476 19.000 0.165 0.000 1.267 5 A HN 1.949 nan 8.150 nan 0.000 0.418 6 A N 1.311 124.244 122.820 0.189 0.000 2.427 6 A HA 0.694 5.014 4.320 -0.000 0.000 0.298 6 A C -1.223 176.434 177.584 0.122 0.000 1.036 6 A CA -0.417 51.733 52.037 0.189 0.000 0.701 6 A CB 1.414 20.529 19.000 0.192 0.000 1.250 6 A HN 1.317 nan 8.150 nan 0.000 0.412 7 V N 1.557 121.530 119.914 0.098 0.000 2.495 7 V HA 0.881 5.001 4.120 -0.000 0.000 0.298 7 V C 0.686 176.742 176.094 -0.063 0.000 1.031 7 V CA 0.384 62.682 62.300 -0.003 0.000 0.871 7 V CB 1.521 33.391 31.823 0.079 0.000 0.988 7 V HN 1.451 nan 8.190 nan 0.000 0.432 8 G N 2.309 110.991 108.800 -0.197 0.000 2.721 8 G HA2 0.884 4.844 3.960 -0.000 0.000 0.296 8 G HA3 0.884 4.844 3.960 -0.000 0.000 0.296 8 G C -1.435 173.381 174.900 -0.139 0.000 1.383 8 G CA -0.135 44.901 45.100 -0.107 0.000 0.788 8 G HN 1.112 nan 8.290 nan 0.000 0.500 9 A N -0.590 122.229 122.820 -0.003 0.000 2.498 9 A HA 0.901 5.221 4.320 -0.000 0.000 0.298 9 A C 0.269 177.958 177.584 0.175 0.000 1.075 9 A CA 0.208 52.271 52.037 0.043 0.000 0.714 9 A CB 1.245 20.284 19.000 0.064 0.000 1.299 9 A HN 1.756 nan 8.150 nan 0.000 0.407 10 T N -1.344 113.320 114.554 0.183 0.000 2.810 10 T HA 0.484 4.834 4.350 -0.000 0.000 0.277 10 T C 1.391 176.286 174.700 0.325 0.000 0.973 10 T CA 0.255 62.518 62.100 0.272 0.000 0.949 10 T CB 0.870 69.895 68.868 0.261 0.000 1.075 10 T HN 1.384 nan 8.240 nan 0.000 0.537 11 G N -0.388 108.629 108.800 0.361 0.000 2.498 11 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.219 11 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.219 11 G C 1.074 176.068 174.900 0.157 0.000 1.119 11 G CA 0.308 45.587 45.100 0.298 0.000 0.766 11 G HN 0.662 nan 8.290 nan 0.000 0.552 12 Q N -0.201 119.682 119.800 0.137 0.000 2.220 12 Q HA 0.363 4.703 4.340 -0.000 0.000 0.205 12 Q C 1.192 177.240 176.000 0.078 0.000 0.865 12 Q CA 0.192 56.047 55.803 0.088 0.000 0.960 12 Q CB 0.553 29.334 28.738 0.071 0.000 1.097 12 Q HN 0.226 nan 8.270 nan 0.000 0.493 13 S N -1.037 114.719 115.700 0.092 0.000 3.561 13 S HA -0.164 4.306 4.470 -0.000 0.000 0.318 13 S C 0.522 175.159 174.600 0.061 0.000 1.181 13 S CA 0.409 58.651 58.200 0.070 0.000 0.916 13 S CB -1.669 61.559 63.200 0.047 0.000 0.966 13 S HN 0.648 nan 8.310 nan 0.000 0.550 14 G N 0.458 109.302 108.800 0.074 0.000 2.425 14 G HA2 0.636 4.596 3.960 -0.000 0.000 0.302 14 G HA3 0.636 4.596 3.960 -0.000 0.000 0.302 14 G C 0.059 174.969 174.900 0.016 0.000 1.159 14 G CA -0.739 44.395 45.100 0.057 0.000 0.865 14 G HN 0.184 nan 8.290 nan 0.000 0.515 15 M N 1.263 120.846 119.600 -0.028 0.000 2.242 15 M HA 0.333 4.813 4.480 -0.000 0.000 0.344 15 M C 0.665 176.773 176.300 -0.320 0.000 1.140 15 M CA -0.183 55.003 55.300 -0.190 0.000 1.160 15 M CB 0.834 33.322 32.600 -0.186 0.000 1.491 15 M HN 0.658 nan 8.290 nan 0.000 0.459 16 T N 0.018 114.232 114.554 -0.566 0.000 2.900 16 T HA 0.758 5.108 4.350 -0.000 0.000 0.295 16 T C -1.326 172.917 174.700 -0.761 0.000 1.044 16 T CA -0.691 61.028 62.100 -0.634 0.000 0.995 16 T CB 1.499 69.929 68.868 -0.729 0.000 1.072 16 T HN 0.472 nan 8.240 nan 0.000 0.473 17 Y N 0.108 120.278 120.300 -0.217 0.000 2.421 17 Y HA 0.684 5.234 4.550 -0.000 0.000 0.339 17 Y C 0.125 175.932 175.900 -0.154 0.000 0.996 17 Y CA -1.059 56.989 58.100 -0.086 0.000 1.046 17 Y CB 2.269 40.752 38.460 0.039 0.000 1.226 17 Y HN 0.814 nan 8.280 nan 0.000 0.445 18 R N 3.885 124.410 120.500 0.041 0.000 2.561 18 R HA 0.751 5.091 4.340 -0.000 0.000 0.297 18 R C -2.108 174.255 176.300 0.105 0.000 0.969 18 R CA -0.565 55.529 56.100 -0.010 0.000 0.879 18 R CB 1.266 31.533 30.300 -0.054 0.000 1.178 18 R HN 0.826 nan 8.270 nan 0.000 0.445 19 L N 2.895 124.217 121.223 0.164 0.000 2.334 19 L HA 0.760 5.100 4.340 -0.000 0.000 0.276 19 L C 0.195 177.160 176.870 0.159 0.000 1.014 19 L CA -0.839 54.109 54.840 0.180 0.000 0.815 19 L CB 2.278 44.479 42.059 0.236 0.000 1.268 19 L HN 0.878 nan 8.230 nan 0.000 0.428 20 G N 2.542 111.401 108.800 0.098 0.000 2.696 20 G HA2 0.707 4.666 3.960 -0.000 0.000 0.295 20 G HA3 0.707 4.666 3.960 -0.000 0.000 0.295 20 G C -1.691 173.202 174.900 -0.011 0.000 1.398 20 G CA -0.505 44.637 45.100 0.070 0.000 0.920 20 G HN 0.354 nan 8.290 nan 0.000 0.492 21 L N 0.749 121.944 121.223 -0.047 0.000 2.362 21 L HA 0.715 5.055 4.340 -0.000 0.000 0.271 21 L C -0.090 176.537 176.870 -0.405 0.000 1.002 21 L CA -0.787 53.855 54.840 -0.329 0.000 0.818 21 L CB 2.456 44.239 42.059 -0.459 0.000 1.298 21 L HN 0.480 nan 8.230 nan 0.000 0.420 22 S N 1.267 116.626 115.700 -0.569 0.000 2.526 22 S HA 0.604 5.074 4.470 -0.000 0.000 0.293 22 S C -1.601 172.782 174.600 -0.361 0.000 1.092 22 S CA -0.640 57.397 58.200 -0.272 0.000 0.980 22 S CB 1.626 64.594 63.200 -0.387 0.000 1.048 22 S HN 0.420 nan 8.310 nan 0.000 0.483 23 W N 1.795 123.212 121.300 0.196 0.000 2.499 23 W HA 0.260 4.920 4.660 -0.000 0.000 0.320 23 W C -0.854 175.778 176.519 0.189 0.000 1.010 23 W CA -0.809 56.661 57.345 0.209 0.000 1.267 23 W CB 1.144 30.811 29.460 0.344 0.000 1.316 23 W HN 0.552 nan 8.180 nan 0.000 0.431 24 D N 1.004 121.527 120.400 0.204 0.000 2.472 24 D HA -0.076 4.564 4.640 -0.000 0.000 0.237 24 D C 1.008 177.452 176.300 0.239 0.000 1.141 24 D CA 0.580 54.624 54.000 0.074 0.000 0.875 24 D CB 1.027 41.818 40.800 -0.015 0.000 1.192 24 D HN 0.260 nan 8.370 nan 0.000 0.450 25 W N 0.867 122.142 121.300 -0.041 0.000 2.519 25 W HA -0.016 4.644 4.660 0.000 0.000 0.266 25 W C 0.809 177.275 176.519 -0.089 0.000 1.253 25 W CA 0.402 57.694 57.345 -0.088 0.000 1.274 25 W CB -1.024 28.301 29.460 -0.224 0.000 1.114 25 W HN 0.605 nan 8.180 nan 0.000 0.596 26 D N 0.242 120.696 120.400 0.090 0.000 2.716 26 D HA -0.176 4.464 4.640 -0.000 0.000 0.239 26 D C -0.561 175.677 176.300 -0.103 0.000 1.125 26 D CA 0.795 54.789 54.000 -0.009 0.000 0.681 26 D CB -0.844 39.974 40.800 0.030 0.000 1.070 26 D HN -0.072 nan 8.370 nan 0.000 0.432 27 K N 0.217 120.476 120.400 -0.235 0.000 2.542 27 K HA 0.580 4.900 4.320 -0.000 0.000 0.259 27 K C -1.045 175.111 176.600 -0.740 0.000 0.932 27 K CA -0.849 55.124 56.287 -0.522 0.000 0.820 27 K CB 2.198 34.305 32.500 -0.656 0.000 1.345 27 K HN -0.019 nan 8.250 nan 0.000 0.432 28 S N 1.283 116.516 115.700 -0.779 0.000 2.513 28 S HA 0.705 5.175 4.470 -0.000 0.000 0.299 28 S C -1.184 173.003 174.600 -0.688 0.000 1.087 28 S CA -0.841 57.003 58.200 -0.593 0.000 1.012 28 S CB 1.327 64.350 63.200 -0.294 0.000 1.044 28 S HN 0.372 nan 8.310 nan 0.000 0.485 29 W N 0.777 122.059 121.300 -0.030 0.000 3.033 29 W HA 0.329 4.989 4.660 0.000 0.000 0.336 29 W C -0.699 175.854 176.519 0.055 0.000 1.173 29 W CA -1.060 56.190 57.345 -0.159 0.000 1.185 29 W CB 0.492 29.799 29.460 -0.255 0.000 1.425 29 W HN 0.822 nan 8.180 nan 0.000 0.536 30 W N 1.406 122.874 121.300 0.281 0.000 6.170 30 W HA -0.226 4.434 4.660 -0.001 0.000 0.394 30 W C 0.504 177.110 176.519 0.145 0.000 1.480 30 W CA 0.846 58.307 57.345 0.194 0.000 1.027 30 W CB -1.870 27.717 29.460 0.212 0.000 2.638 30 W HN 0.461 nan 8.180 nan 0.000 1.547 31 Q N 0.903 120.818 119.800 0.191 0.000 2.297 31 Q HA 0.275 4.615 4.340 -0.000 0.000 0.267 31 Q C 1.054 177.133 176.000 0.131 0.000 1.006 31 Q CA 1.252 57.122 55.803 0.111 0.000 0.896 31 Q CB 0.870 29.620 28.738 0.020 0.000 1.186 31 Q HN 0.185 nan 8.270 nan 0.000 0.392 32 T N -1.223 113.414 114.554 0.139 0.000 2.742 32 T HA 0.291 4.641 4.350 -0.000 0.000 0.282 32 T C 0.946 175.710 174.700 0.108 0.000 1.025 32 T CA -0.178 62.000 62.100 0.130 0.000 1.020 32 T CB 0.785 69.749 68.868 0.159 0.000 1.317 32 T HN 0.548 nan 8.240 nan 0.000 0.538 33 S N -0.365 115.396 115.700 0.102 0.000 2.442 33 S HA -0.102 4.368 4.470 -0.000 0.000 0.236 33 S C 1.771 176.450 174.600 0.131 0.000 1.007 33 S CA 1.590 59.846 58.200 0.095 0.000 0.965 33 S CB -1.437 61.812 63.200 0.082 0.000 0.773 33 S HN 0.756 nan 8.310 nan 0.000 0.504 34 T N 1.250 115.909 114.554 0.174 0.000 2.821 34 T HA 0.427 4.777 4.350 -0.000 0.000 0.267 34 T C 1.057 175.932 174.700 0.291 0.000 1.046 34 T CA 1.171 63.430 62.100 0.265 0.000 1.139 34 T CB -0.622 68.418 68.868 0.286 0.000 0.871 34 T HN 0.893 nan 8.240 nan 0.000 0.454 35 G N 0.746 109.644 108.800 0.164 0.000 2.356 35 G HA2 0.386 4.346 3.960 -0.000 0.000 0.266 35 G HA3 0.386 4.346 3.960 -0.000 0.000 0.266 35 G C -1.772 172.989 174.900 -0.231 0.000 1.312 35 G CA -0.669 44.378 45.100 -0.088 0.000 0.922 35 G HN 0.532 nan 8.290 nan 0.000 0.480 36 R N -1.139 118.961 120.500 -0.665 0.000 2.707 36 R HA 0.742 5.082 4.340 -0.000 0.000 0.272 36 R C -1.683 174.273 176.300 -0.574 0.000 1.011 36 R CA -0.927 54.934 56.100 -0.399 0.000 0.893 36 R CB 1.869 32.048 30.300 -0.202 0.000 1.233 36 R HN 0.962 nan 8.270 nan 0.000 0.464 37 L N 1.513 122.752 121.223 0.027 0.000 2.305 37 L HA 0.506 4.846 4.340 -0.000 0.000 0.281 37 L C -0.317 176.729 176.870 0.293 0.000 1.085 37 L CA 0.725 55.753 54.840 0.313 0.000 0.813 37 L CB 1.623 44.133 42.059 0.752 0.000 1.157 37 L HN 0.970 nan 8.230 nan 0.000 0.436 38 T N 2.414 117.091 114.554 0.205 0.000 2.587 38 T HA 0.913 5.263 4.350 -0.000 0.000 0.282 38 T C -0.592 174.091 174.700 -0.027 0.000 1.018 38 T CA -0.141 61.994 62.100 0.059 0.000 1.120 38 T CB 0.981 69.747 68.868 -0.169 0.000 1.538 38 T HN 0.958 nan 8.240 nan 0.000 0.480 39 G N -0.474 108.044 108.800 -0.470 0.000 2.340 39 G HA2 0.558 4.518 3.960 -0.000 0.000 0.299 39 G HA3 0.558 4.518 3.960 -0.000 0.000 0.299 39 G C -2.251 171.665 174.900 -1.640 0.000 1.291 39 G CA -0.019 44.241 45.100 -1.399 0.000 0.841 39 G HN 1.347 nan 8.290 nan 0.000 0.500 40 Y N -3.085 115.945 120.300 -2.118 0.000 2.624 40 Y HA 0.717 5.267 4.550 0.000 0.000 0.334 40 Y C -1.631 173.788 175.900 -0.801 0.000 1.155 40 Y CA -2.486 54.842 58.100 -1.288 0.000 1.046 40 Y CB 0.799 38.912 38.460 -0.579 0.000 1.316 40 Y HN 0.647 nan 8.280 nan 0.000 0.457 41 W N 1.828 123.242 121.300 0.189 0.000 2.316 41 W HA 0.483 5.143 4.660 -0.000 0.000 0.311 41 W C -0.697 175.956 176.519 0.224 0.000 1.217 41 W CA 0.123 57.576 57.345 0.180 0.000 1.199 41 W CB 1.349 31.069 29.460 0.433 0.000 1.202 41 W HN 0.535 nan 8.180 nan 0.000 0.528 42 D N 2.045 122.519 120.400 0.122 0.000 2.593 42 D HA 0.562 5.202 4.640 -0.000 0.000 0.251 42 D C -1.136 175.263 176.300 0.164 0.000 1.140 42 D CA -0.465 53.657 54.000 0.204 0.000 0.855 42 D CB 1.226 42.096 40.800 0.117 0.000 1.267 42 D HN 0.356 nan 8.370 nan 0.000 0.532 43 A N 2.482 125.547 122.820 0.407 0.000 2.304 43 A HA 0.809 5.129 4.320 -0.000 0.000 0.323 43 A C 0.161 177.920 177.584 0.292 0.000 1.195 43 A CA -0.393 51.933 52.037 0.481 0.000 0.826 43 A CB 1.363 20.773 19.000 0.683 0.000 1.184 43 A HN 0.528 nan 8.150 nan 0.000 0.496 44 G N 0.016 108.973 108.800 0.261 0.000 2.571 44 G HA2 0.539 4.499 3.960 -0.000 0.000 0.304 44 G HA3 0.539 4.499 3.960 -0.000 0.000 0.304 44 G C -1.597 173.437 174.900 0.223 0.000 1.314 44 G CA -0.403 44.816 45.100 0.199 0.000 0.975 44 G HN 0.934 nan 8.290 nan 0.000 0.485 45 Y N 1.093 121.455 120.300 0.102 0.000 2.331 45 Y HA 0.707 5.257 4.550 -0.000 0.000 0.334 45 Y C -0.548 175.401 175.900 0.081 0.000 0.960 45 Y CA -0.748 57.410 58.100 0.097 0.000 1.130 45 Y CB 2.142 40.662 38.460 0.100 0.000 1.164 45 Y HN 0.472 nan 8.280 nan 0.000 0.458 46 T N 7.007 121.065 114.554 -0.826 0.000 2.824 46 T HA 0.237 4.587 4.350 -0.000 0.000 0.282 46 T C -1.857 172.365 174.700 -0.797 0.000 0.993 46 T CA -0.458 61.202 62.100 -0.735 0.000 0.967 46 T CB 0.672 69.179 68.868 -0.603 0.000 0.960 46 T HN 0.544 nan 8.240 nan 0.000 0.441 47 Y N 2.073 121.957 120.300 -0.692 0.000 2.330 47 Y HA 0.575 5.125 4.550 -0.000 0.000 0.336 47 Y C -1.676 174.012 175.900 -0.353 0.000 1.036 47 Y CA -1.648 56.244 58.100 -0.346 0.000 1.125 47 Y CB 0.812 39.248 38.460 -0.040 0.000 1.194 47 Y HN 0.661 nan 8.280 nan 0.000 0.469 48 W N 5.557 126.411 121.300 -0.744 0.000 2.318 48 W HA 0.435 5.095 4.660 -0.000 0.000 0.315 48 W C -0.406 175.660 176.519 -0.754 0.000 1.033 48 W CA -0.797 56.223 57.345 -0.542 0.000 1.275 48 W CB 0.864 30.158 29.460 -0.276 0.000 1.250 48 W HN 0.491 nan 8.180 nan 0.000 0.421 49 E N 1.629 121.632 120.200 -0.328 0.000 2.376 49 E HA 0.318 4.668 4.350 -0.000 0.000 0.266 49 E C 0.653 177.222 176.600 -0.051 0.000 1.009 49 E CA 0.090 56.385 56.400 -0.175 0.000 0.902 49 E CB 1.051 30.791 29.700 0.067 0.000 0.972 49 E HN 0.643 nan 8.360 nan 0.000 0.439 56 G N 0.730 109.579 108.800 0.082 0.000 2.527 56 G HA2 0.491 4.451 3.960 -0.000 0.000 0.248 56 G HA3 0.491 4.451 3.960 -0.000 0.000 0.248 56 G C -0.300 174.573 174.900 -0.045 0.000 1.231 56 G CA 0.118 45.198 45.100 -0.033 0.000 0.838 56 G HN 0.181 nan 8.290 nan 0.000 0.570 57 K N -0.010 120.261 120.400 -0.215 0.000 2.466 57 K HA 0.438 4.758 4.320 -0.000 0.000 0.260 57 K C -1.012 175.510 176.600 -0.130 0.000 1.011 57 K CA -0.851 55.392 56.287 -0.072 0.000 0.871 57 K CB 2.193 34.712 32.500 0.032 0.000 1.404 57 K HN 0.636 nan 8.250 nan 0.000 0.450 58 H N -0.135 119.107 119.070 0.287 0.000 2.690 58 H HA 0.414 4.970 4.556 -0.000 0.000 0.368 58 H C -0.560 174.812 175.328 0.073 0.000 1.150 58 H CA -0.649 55.565 56.048 0.277 0.000 1.174 58 H CB 2.296 32.299 29.762 0.401 0.000 1.684 58 H HN 0.708 nan 8.280 nan 0.000 0.538 59 S N 2.230 117.936 115.700 0.010 0.000 2.548 59 S HA 0.632 5.102 4.470 -0.000 0.000 0.286 59 S C -0.825 173.720 174.600 -0.091 0.000 1.098 59 S CA -0.967 57.021 58.200 -0.354 0.000 0.930 59 S CB 1.740 64.233 63.200 -1.178 0.000 1.070 59 S HN 0.415 nan 8.310 nan 0.000 0.480 60 L N 2.681 123.877 121.223 -0.045 0.000 2.322 60 L HA 0.735 5.075 4.340 -0.000 0.000 0.281 60 L C -0.066 176.856 176.870 0.087 0.000 1.014 60 L CA -0.450 54.448 54.840 0.097 0.000 0.815 60 L CB 2.094 44.231 42.059 0.131 0.000 1.247 60 L HN 1.022 nan 8.230 nan 0.000 0.421 61 S N 1.945 117.751 115.700 0.177 0.000 2.599 61 S HA 0.789 5.258 4.470 -0.000 0.000 0.287 61 S C -1.108 173.704 174.600 0.353 0.000 1.105 61 S CA -0.729 57.619 58.200 0.248 0.000 0.899 61 S CB 2.628 66.005 63.200 0.295 0.000 1.100 61 S HN 0.408 nan 8.310 nan 0.000 0.482 62 F N 0.448 120.509 119.950 0.185 0.000 2.596 62 F HA 0.757 5.284 4.527 -0.000 0.000 0.311 62 F C -1.078 174.863 175.800 0.235 0.000 1.116 62 F CA -0.172 57.953 58.000 0.209 0.000 0.957 62 F CB 1.698 40.794 39.000 0.159 0.000 1.250 62 F HN 1.147 nan 8.300 nan 0.000 0.444 63 A N 6.053 128.634 122.820 -0.399 0.000 2.520 63 A HA 0.805 5.125 4.320 -0.000 0.000 0.298 63 A C -3.181 174.291 177.584 -0.187 0.000 1.051 63 A CA -1.669 50.287 52.037 -0.135 0.000 0.690 63 A CB 2.003 20.967 19.000 -0.060 0.000 1.281 63 A HN 0.357 nan 8.150 nan 0.000 0.402 64 P HA 0.386 nan 4.420 nan 0.000 0.281 64 P C -0.729 176.415 177.300 -0.261 0.000 1.252 64 P CA -0.007 63.058 63.100 -0.058 0.000 0.778 64 P CB 1.260 33.010 31.700 0.082 0.000 0.895 65 V N 5.328 124.804 119.914 -0.729 0.000 2.407 65 V HA 0.313 4.432 4.120 -0.000 0.000 0.291 65 V C 0.090 175.581 176.094 -1.006 0.000 1.018 65 V CA -0.509 61.314 62.300 -0.796 0.000 0.842 65 V CB 0.584 31.654 31.823 -1.255 0.000 0.996 65 V HN 0.346 nan 8.190 nan 0.000 0.426 66 F N 3.693 123.419 119.950 -0.373 0.000 2.399 66 F HA 0.571 5.098 4.527 0.000 0.000 0.342 66 F C 0.328 176.037 175.800 -0.153 0.000 1.106 66 F CA -0.206 57.665 58.000 -0.215 0.000 1.196 66 F CB 1.364 40.376 39.000 0.021 0.000 1.163 66 F HN 0.164 nan 8.300 nan 0.000 0.547 67 V N 3.392 123.345 119.914 0.065 0.000 2.623 67 V HA 0.181 4.301 4.120 -0.000 0.000 0.304 67 V C -1.410 174.765 176.094 0.135 0.000 1.054 67 V CA -1.047 61.302 62.300 0.081 0.000 0.882 67 V CB 1.718 33.498 31.823 -0.071 0.000 1.002 67 V HN 0.556 nan 8.190 nan 0.000 0.424 68 Y N 3.806 124.157 120.300 0.084 0.000 2.367 68 Y HA 0.466 5.016 4.550 -0.000 0.000 0.342 68 Y C 0.360 176.207 175.900 -0.089 0.000 0.979 68 Y CA -0.095 57.981 58.100 -0.040 0.000 1.161 68 Y CB 1.050 39.423 38.460 -0.144 0.000 1.155 68 Y HN 0.729 nan 8.280 nan 0.000 0.503 69 E N 6.790 126.653 120.200 -0.561 0.000 2.092 69 E HA 0.231 4.581 4.350 -0.000 0.000 0.271 69 E C -1.323 175.052 176.600 -0.375 0.000 0.919 69 E CA -0.629 55.618 56.400 -0.255 0.000 0.760 69 E CB 0.543 30.118 29.700 -0.208 0.000 1.106 69 E HN 0.553 nan 8.360 nan 0.000 0.408 70 F N 2.167 122.154 119.950 0.063 0.000 2.459 70 F HA 0.251 4.778 4.527 -0.000 0.000 0.346 70 F C 1.173 176.999 175.800 0.042 0.000 1.128 70 F CA -0.238 57.831 58.000 0.115 0.000 1.268 70 F CB 0.711 39.814 39.000 0.170 0.000 1.161 70 F HN 0.501 nan 8.300 nan 0.000 0.583 71 A N 1.835 124.781 122.820 0.211 0.000 2.507 71 A HA 0.519 4.839 4.320 -0.000 0.000 0.235 71 A C 0.565 178.219 177.584 0.117 0.000 1.070 71 A CA 0.700 52.810 52.037 0.122 0.000 0.768 71 A CB -0.480 18.587 19.000 0.111 0.000 1.011 71 A HN 1.177 nan 8.150 nan 0.000 0.502 72 G N 0.077 108.922 108.800 0.074 0.000 2.322 72 G HA2 0.411 4.371 3.960 -0.000 0.000 0.295 72 G HA3 0.411 4.371 3.960 -0.000 0.000 0.295 72 G C -0.510 174.419 174.900 0.049 0.000 1.369 72 G CA 0.418 45.557 45.100 0.065 0.000 0.821 72 G HN 0.733 nan 8.290 nan 0.000 0.536 73 D N -1.440 118.990 120.400 0.051 0.000 2.949 73 D HA 0.123 4.763 4.640 -0.000 0.000 0.247 73 D C 2.529 178.865 176.300 0.061 0.000 1.552 73 D CA 1.502 55.529 54.000 0.047 0.000 1.231 73 D CB 0.322 41.148 40.800 0.042 0.000 0.990 73 D HN 0.576 nan 8.370 nan 0.000 0.270 74 S N -0.437 115.310 115.700 0.078 0.000 2.461 74 S HA 0.161 4.631 4.470 -0.000 0.000 0.228 74 S C 0.719 175.426 174.600 0.179 0.000 1.005 74 S CA 0.063 58.333 58.200 0.116 0.000 0.942 74 S CB -0.208 63.058 63.200 0.109 0.000 0.776 74 S HN 0.327 nan 8.310 nan 0.000 0.514 75 I N 1.241 121.888 120.570 0.129 0.000 2.499 75 I HA 0.425 4.594 4.170 -0.000 0.000 0.288 75 I C -0.957 175.180 176.117 0.033 0.000 1.048 75 I CA -0.664 60.683 61.300 0.078 0.000 1.062 75 I CB 2.285 40.349 38.000 0.106 0.000 1.238 75 I HN -0.046 nan 8.210 nan 0.000 0.426 76 K N 7.017 127.420 120.400 0.005 0.000 2.483 76 K HA 0.461 4.781 4.320 -0.000 0.000 0.256 76 K C -2.682 173.993 176.600 0.125 0.000 0.961 76 K CA -1.765 54.568 56.287 0.075 0.000 0.873 76 K CB 1.907 34.449 32.500 0.069 0.000 1.107 76 K HN 0.151 nan 8.250 nan 0.000 0.432 77 P HA 0.077 nan 4.420 nan 0.000 0.269 77 P C -0.951 176.598 177.300 0.414 0.000 1.215 77 P CA -0.104 63.075 63.100 0.132 0.000 0.780 77 P CB 0.287 32.002 31.700 0.025 0.000 0.898 78 F N 0.281 120.367 119.950 0.227 0.000 2.654 78 F HA 0.740 5.267 4.527 -0.000 0.000 0.308 78 F C -1.261 174.697 175.800 0.263 0.000 1.108 78 F CA -1.502 56.656 58.000 0.263 0.000 0.957 78 F CB 0.920 39.982 39.000 0.103 0.000 1.309 78 F HN 0.202 nan 8.300 nan 0.000 0.446 79 I N -0.023 120.829 120.570 0.470 0.000 2.740 79 I HA 0.838 5.008 4.170 -0.000 0.000 0.303 79 I C -1.378 174.978 176.117 0.397 0.000 1.044 79 I CA -0.914 60.585 61.300 0.333 0.000 1.064 79 I CB 2.356 40.526 38.000 0.282 0.000 1.249 79 I HN 0.925 nan 8.210 nan 0.000 0.433 80 E N 3.684 124.071 120.200 0.312 0.000 2.383 80 E HA 0.879 5.229 4.350 -0.000 0.000 0.275 80 E C -1.652 175.037 176.600 0.148 0.000 0.918 80 E CA -1.286 55.257 56.400 0.239 0.000 0.764 80 E CB 2.524 32.380 29.700 0.261 0.000 1.252 80 E HN 0.973 nan 8.360 nan 0.000 0.449 81 A N 0.984 123.872 122.820 0.113 0.000 2.566 81 A HA 0.847 5.167 4.320 -0.000 0.000 0.297 81 A C -0.727 176.919 177.584 0.104 0.000 1.059 81 A CA -0.148 51.940 52.037 0.085 0.000 0.691 81 A CB 1.938 20.981 19.000 0.072 0.000 1.282 81 A HN 0.926 nan 8.150 nan 0.000 0.401 82 G N 0.208 109.047 108.800 0.066 0.000 2.698 82 G HA2 0.697 4.656 3.960 -0.000 0.000 0.293 82 G HA3 0.697 4.656 3.960 -0.000 0.000 0.293 82 G C -1.012 173.933 174.900 0.076 0.000 1.437 82 G CA -0.197 44.958 45.100 0.092 0.000 0.852 82 G HN 1.580 nan 8.290 nan 0.000 0.499 83 I N -0.616 120.027 120.570 0.122 0.000 2.509 83 I HA 0.947 5.117 4.170 -0.000 0.000 0.293 83 I C 0.242 176.463 176.117 0.172 0.000 1.020 83 I CA -0.953 60.421 61.300 0.124 0.000 1.088 83 I CB 1.967 40.033 38.000 0.111 0.000 1.267 83 I HN 0.822 nan 8.210 nan 0.000 0.430 84 G N 4.563 113.477 108.800 0.190 0.000 3.085 84 G HA2 0.741 4.701 3.960 -0.000 0.000 0.264 84 G HA3 0.741 4.701 3.960 -0.000 0.000 0.264 84 G C -0.935 174.140 174.900 0.291 0.000 1.206 84 G CA -0.301 44.944 45.100 0.241 0.000 0.809 84 G HN 0.963 nan 8.290 nan 0.000 0.592 85 V N -3.308 116.771 119.914 0.275 0.000 2.962 85 V HA 0.978 5.098 4.120 -0.000 0.000 0.313 85 V C -0.299 175.938 176.094 0.237 0.000 1.099 85 V CA -0.575 61.853 62.300 0.213 0.000 0.971 85 V CB 1.213 33.122 31.823 0.144 0.000 1.028 85 V HN 2.011 nan 8.190 nan 0.000 0.430 86 A N 1.990 124.937 122.820 0.212 0.000 2.549 86 A HA 1.028 5.348 4.320 -0.000 0.000 0.297 86 A C -0.410 177.249 177.584 0.124 0.000 1.061 86 A CA -0.282 51.870 52.037 0.193 0.000 0.690 86 A CB 1.787 20.988 19.000 0.335 0.000 1.287 86 A HN 2.458 nan 8.150 nan 0.000 0.402 87 A N 1.233 124.070 122.820 0.029 0.000 2.330 87 A HA 0.794 5.114 4.320 -0.000 0.000 0.313 87 A C -1.001 176.568 177.584 -0.024 0.000 1.124 87 A CA -0.369 51.708 52.037 0.065 0.000 0.774 87 A CB 0.315 19.346 19.000 0.052 0.000 1.198 87 A HN 0.687 nan 8.150 nan 0.000 0.465 88 F N 1.382 121.309 119.950 -0.038 0.000 2.399 88 F HA 0.311 4.838 4.527 -0.000 0.000 0.328 88 F C 1.856 177.658 175.800 0.004 0.000 1.084 88 F CA 0.422 58.389 58.000 -0.056 0.000 1.053 88 F CB 2.063 40.948 39.000 -0.191 0.000 1.209 88 F HN 0.684 nan 8.300 nan 0.000 0.502 89 S N 0.258 116.085 115.700 0.211 0.000 2.515 89 S HA 0.307 4.777 4.470 -0.000 0.000 0.231 89 S C 0.572 175.259 174.600 0.145 0.000 0.987 89 S CA 0.423 58.735 58.200 0.186 0.000 0.936 89 S CB -0.444 62.919 63.200 0.272 0.000 0.766 89 S HN 0.879 nan 8.310 nan 0.000 0.528 90 G N -0.105 108.772 108.800 0.129 0.000 2.646 90 G HA2 0.436 4.396 3.960 -0.000 0.000 0.291 90 G HA3 0.436 4.396 3.960 -0.000 0.000 0.291 90 G C 0.174 175.067 174.900 -0.012 0.000 1.445 90 G CA -0.029 45.103 45.100 0.054 0.000 0.814 90 G HN 0.172 nan 8.290 nan 0.000 0.495 91 T N -2.206 112.317 114.554 -0.052 0.000 3.081 91 T HA 0.171 4.521 4.350 -0.000 0.000 0.255 91 T C 0.962 175.561 174.700 -0.169 0.000 1.113 91 T CA 0.282 62.306 62.100 -0.126 0.000 1.082 91 T CB 0.089 68.902 68.868 -0.091 0.000 0.939 91 T HN 0.310 nan 8.240 nan 0.000 0.506 92 R N 1.277 121.705 120.500 -0.120 0.000 2.233 92 R HA 0.604 4.943 4.340 -0.000 0.000 0.334 92 R C -1.463 174.752 176.300 -0.142 0.000 1.037 92 R CA -0.334 55.693 56.100 -0.122 0.000 0.920 92 R CB 1.439 31.696 30.300 -0.071 0.000 1.137 92 R HN 0.148 nan 8.270 nan 0.000 0.492 93 V N 2.988 122.767 119.914 -0.224 0.000 2.540 93 V HA 0.567 4.687 4.120 -0.000 0.000 0.302 93 V C 1.008 176.996 176.094 -0.177 0.000 1.035 93 V CA -0.184 61.968 62.300 -0.246 0.000 0.873 93 V CB 1.436 32.943 31.823 -0.528 0.000 0.992 93 V HN 1.034 nan 8.190 nan 0.000 0.428 94 G N 4.590 113.344 108.800 -0.076 0.000 2.611 94 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.301 94 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.301 94 G C 0.303 175.183 174.900 -0.034 0.000 1.233 94 G CA 0.727 45.814 45.100 -0.022 0.000 0.993 94 G HN 0.691 nan 8.290 nan 0.000 0.553 95 D N 1.628 122.014 120.400 -0.022 0.000 2.328 95 D HA 0.207 4.847 4.640 -0.000 0.000 0.221 95 D C 0.976 177.250 176.300 -0.044 0.000 1.072 95 D CA 0.653 54.640 54.000 -0.022 0.000 0.850 95 D CB 0.297 41.097 40.800 -0.000 0.000 0.922 95 D HN 0.315 nan 8.370 nan 0.000 0.516 96 Q N 0.402 120.152 119.800 -0.084 0.000 2.257 96 Q HA 0.312 4.652 4.340 -0.000 0.000 0.262 96 Q C -0.320 175.597 176.000 -0.139 0.000 0.997 96 Q CA -0.525 55.211 55.803 -0.111 0.000 0.873 96 Q CB 1.703 30.343 28.738 -0.164 0.000 1.312 96 Q HN -0.099 nan 8.270 nan 0.000 0.450 97 N N 2.045 120.671 118.700 -0.122 0.000 2.564 97 N HA 0.223 4.963 4.740 -0.000 0.000 0.248 97 N C 0.115 175.534 175.510 -0.151 0.000 0.986 97 N CA -0.098 52.876 53.050 -0.126 0.000 0.921 97 N CB 0.595 39.035 38.487 -0.079 0.000 1.136 97 N HN 0.525 nan 8.380 nan 0.000 0.509 98 L N 2.073 123.162 121.223 -0.224 0.000 2.395 98 L HA 0.190 4.529 4.340 -0.000 0.000 0.218 98 L C 1.812 178.588 176.870 -0.156 0.000 1.130 98 L CA 0.722 55.412 54.840 -0.250 0.000 0.826 98 L CB -0.374 41.415 42.059 -0.449 0.000 0.941 98 L HN 0.756 nan 8.230 nan 0.000 0.451 99 G N 0.275 109.002 108.800 -0.122 0.000 2.708 99 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.229 99 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.229 99 G C 0.464 175.324 174.900 -0.068 0.000 1.236 99 G CA 0.470 45.525 45.100 -0.075 0.000 0.749 99 G HN 0.522 nan 8.290 nan 0.000 0.515 100 S N -0.599 115.051 115.700 -0.083 0.000 2.607 100 S HA 0.767 5.237 4.470 -0.000 0.000 0.303 100 S C 0.930 175.489 174.600 -0.069 0.000 1.086 100 S CA 0.796 58.960 58.200 -0.061 0.000 0.995 100 S CB 2.022 65.195 63.200 -0.045 0.000 1.084 100 S HN 1.284 nan 8.310 nan 0.000 0.507 101 S N 1.051 116.742 115.700 -0.015 0.000 2.355 101 S HA 0.094 4.564 4.470 -0.000 0.000 0.222 101 S C 0.659 175.320 174.600 0.102 0.000 1.031 101 S CA 0.361 58.593 58.200 0.053 0.000 0.993 101 S CB -0.759 62.478 63.200 0.061 0.000 0.859 101 S HN 0.632 nan 8.310 nan 0.000 0.453 102 L N 2.757 124.001 121.223 0.035 0.000 2.331 102 L HA 0.423 4.763 4.340 -0.000 0.000 0.278 102 L C -0.065 176.788 176.870 -0.029 0.000 1.106 102 L CA -0.370 54.479 54.840 0.014 0.000 0.824 102 L CB 0.598 42.629 42.059 -0.047 0.000 1.142 102 L HN 0.362 nan 8.230 nan 0.000 0.443 103 N N 1.957 120.666 118.700 0.016 0.000 2.525 103 N HA 0.452 5.192 4.740 -0.000 0.000 0.270 103 N C -1.055 174.437 175.510 -0.031 0.000 1.321 103 N CA -0.603 52.444 53.050 -0.005 0.000 0.797 103 N CB 2.065 40.638 38.487 0.144 0.000 1.529 103 N HN 0.121 nan 8.380 nan 0.000 0.491 104 F N 0.972 121.009 119.950 0.144 0.000 2.406 104 F HA 0.217 4.744 4.527 -0.000 0.000 0.327 104 F C 1.235 177.105 175.800 0.116 0.000 1.153 104 F CA -0.192 57.885 58.000 0.129 0.000 1.218 104 F CB 0.624 39.673 39.000 0.083 0.000 1.215 104 F HN 0.280 nan 8.300 nan 0.000 0.570 105 E N 1.788 122.131 120.200 0.239 0.000 2.145 105 E HA 0.193 4.543 4.350 -0.000 0.000 0.262 105 E C -1.676 174.896 176.600 -0.047 0.000 0.883 105 E CA -0.767 55.579 56.400 -0.090 0.000 0.748 105 E CB 0.629 30.323 29.700 -0.009 0.000 1.140 105 E HN 0.483 nan 8.360 nan 0.000 0.417 106 D N 4.508 124.853 120.400 -0.093 0.000 2.217 106 D HA 0.343 4.983 4.640 -0.000 0.000 0.243 106 D C -0.317 175.955 176.300 -0.045 0.000 1.054 106 D CA -0.356 53.639 54.000 -0.008 0.000 0.838 106 D CB 1.262 42.099 40.800 0.062 0.000 1.162 106 D HN 0.491 nan 8.370 nan 0.000 0.472 107 R N 0.971 121.459 120.500 -0.019 0.000 2.740 107 R HA 0.782 5.122 4.340 -0.000 0.000 0.273 107 R C -0.616 175.698 176.300 0.024 0.000 0.998 107 R CA -0.940 55.153 56.100 -0.013 0.000 0.900 107 R CB 1.472 31.752 30.300 -0.033 0.000 1.223 107 R HN 0.420 nan 8.270 nan 0.000 0.466 108 I N -2.216 118.382 120.570 0.047 0.000 3.042 108 I HA 0.945 5.115 4.170 -0.000 0.000 0.310 108 I C -0.479 175.705 176.117 0.111 0.000 1.117 108 I CA -1.062 60.284 61.300 0.077 0.000 1.003 108 I CB 2.742 40.786 38.000 0.074 0.000 1.228 108 I HN 0.844 nan 8.210 nan 0.000 0.443 109 G N 1.565 110.452 108.800 0.144 0.000 2.576 109 G HA2 0.818 4.778 3.960 -0.000 0.000 0.290 109 G HA3 0.818 4.778 3.960 -0.000 0.000 0.290 109 G C -2.158 172.842 174.900 0.167 0.000 1.442 109 G CA -0.370 44.847 45.100 0.196 0.000 0.792 109 G HN 1.156 nan 8.290 nan 0.000 0.491 110 A N -1.145 121.732 122.820 0.095 0.000 2.574 110 A HA 1.073 5.393 4.320 -0.000 0.000 0.297 110 A C 0.065 177.388 177.584 -0.435 0.000 1.062 110 A CA 0.333 52.274 52.037 -0.160 0.000 0.686 110 A CB 1.736 20.684 19.000 -0.087 0.000 1.285 110 A HN 2.471 nan 8.150 nan 0.000 0.403 111 G N -0.604 107.563 108.800 -1.056 0.000 2.428 111 G HA2 0.564 4.524 3.960 -0.000 0.000 0.305 111 G HA3 0.564 4.524 3.960 -0.000 0.000 0.305 111 G C -2.055 172.300 174.900 -0.907 0.000 1.260 111 G CA -0.577 43.954 45.100 -0.948 0.000 0.853 111 G HN 0.980 nan 8.290 nan 0.000 0.480 112 L N 0.507 121.432 121.223 -0.496 0.000 2.381 112 L HA 0.599 4.939 4.340 -0.000 0.000 0.274 112 L C -0.300 176.347 176.870 -0.372 0.000 0.988 112 L CA -0.798 53.815 54.840 -0.378 0.000 0.824 112 L CB 2.330 44.086 42.059 -0.504 0.000 1.263 112 L HN 0.547 nan 8.230 nan 0.000 0.410 113 K N 2.414 122.728 120.400 -0.143 0.000 2.183 113 K HA 0.602 4.922 4.320 -0.000 0.000 0.274 113 K C -1.068 175.297 176.600 -0.392 0.000 1.009 113 K CA -0.309 55.829 56.287 -0.249 0.000 0.888 113 K CB 0.880 33.314 32.500 -0.109 0.000 1.078 113 K HN 0.190 nan 8.250 nan 0.000 0.459 114 F N 1.817 121.782 119.950 0.024 0.000 2.408 114 F HA 0.385 4.912 4.527 0.000 0.000 0.325 114 F C 1.417 177.222 175.800 0.009 0.000 1.082 114 F CA -0.530 57.483 58.000 0.022 0.000 1.032 114 F CB 1.039 40.056 39.000 0.028 0.000 1.259 114 F HN 0.691 nan 8.300 nan 0.000 0.503 115 A N 0.920 123.869 122.820 0.215 0.000 2.067 115 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 115 A C 1.617 179.253 177.584 0.087 0.000 1.158 115 A CA 1.540 53.642 52.037 0.109 0.000 0.661 115 A CB -1.070 17.982 19.000 0.087 0.000 0.801 115 A HN 0.753 nan 8.150 nan 0.000 0.452 116 N N -0.780 117.988 118.700 0.114 0.000 2.434 116 N HA 0.234 4.974 4.740 -0.000 0.000 0.196 116 N C 0.979 176.528 175.510 0.066 0.000 1.183 116 N CA 1.042 54.138 53.050 0.076 0.000 0.849 116 N CB -0.439 38.088 38.487 0.067 0.000 0.992 116 N HN 0.687 nan 8.380 nan 0.000 0.460 117 G N -0.914 107.921 108.800 0.059 0.000 2.199 117 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.254 117 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.254 117 G C -0.160 174.739 174.900 -0.001 0.000 0.982 117 G CA 0.251 45.354 45.100 0.004 0.000 0.632 117 G HN 0.527 nan 8.290 nan 0.000 0.529 118 Q N 0.552 120.405 119.800 0.088 0.000 2.368 118 Q HA 0.592 4.932 4.340 -0.000 0.000 0.237 118 Q C 0.350 176.361 176.000 0.017 0.000 0.987 118 Q CA 0.504 56.349 55.803 0.071 0.000 0.896 118 Q CB 1.328 30.197 28.738 0.218 0.000 1.241 118 Q HN 0.740 nan 8.270 nan 0.000 0.485 119 S N -0.556 115.008 115.700 -0.226 0.000 2.579 119 S HA 0.740 5.210 4.470 -0.000 0.000 0.272 119 S C -1.308 172.995 174.600 -0.495 0.000 1.141 119 S CA -0.900 57.154 58.200 -0.242 0.000 0.843 119 S CB 1.835 65.020 63.200 -0.025 0.000 1.122 119 S HN 0.426 nan 8.310 nan 0.000 0.468 120 V N 0.270 119.961 119.914 -0.372 0.000 2.925 120 V HA 0.970 5.090 4.120 -0.000 0.000 0.311 120 V C 0.023 175.685 176.094 -0.719 0.000 1.104 120 V CA 0.683 62.692 62.300 -0.485 0.000 0.954 120 V CB 1.596 33.436 31.823 0.029 0.000 1.022 120 V HN 1.769 nan 8.190 nan 0.000 0.427 121 G N 3.194 111.267 108.800 -1.211 0.000 2.428 121 G HA2 0.615 4.575 3.960 -0.000 0.000 0.304 121 G HA3 0.615 4.575 3.960 -0.000 0.000 0.304 121 G C -1.318 173.238 174.900 -0.574 0.000 1.303 121 G CA 0.150 44.723 45.100 -0.877 0.000 0.825 121 G HN 1.680 nan 8.290 nan 0.000 0.484 122 V N -2.271 117.599 119.914 -0.074 0.000 2.864 122 V HA 0.971 5.091 4.120 -0.000 0.000 0.314 122 V C -0.350 175.937 176.094 0.322 0.000 1.073 122 V CA -1.106 61.273 62.300 0.131 0.000 0.956 122 V CB 1.847 33.708 31.823 0.062 0.000 1.023 122 V HN 1.101 nan 8.190 nan 0.000 0.435 123 R N 2.029 122.713 120.500 0.305 0.000 2.651 123 R HA 0.822 5.162 4.340 -0.000 0.000 0.278 123 R C -1.190 175.215 176.300 0.174 0.000 1.010 123 R CA -0.184 56.060 56.100 0.241 0.000 0.896 123 R CB 2.234 32.666 30.300 0.221 0.000 1.211 123 R HN 1.269 nan 8.270 nan 0.000 0.456 124 A N 5.633 128.531 122.820 0.131 0.000 2.304 124 A HA 0.632 4.952 4.320 -0.000 0.000 0.314 124 A C -0.838 176.734 177.584 -0.020 0.000 1.187 124 A CA -0.692 51.384 52.037 0.065 0.000 0.810 124 A CB 0.590 19.707 19.000 0.195 0.000 1.183 124 A HN 0.638 nan 8.150 nan 0.000 0.487 125 I N 1.887 122.396 120.570 -0.100 0.000 2.545 125 I HA 0.369 4.539 4.170 -0.000 0.000 0.292 125 I C -0.633 175.435 176.117 -0.082 0.000 1.040 125 I CA -0.639 60.602 61.300 -0.099 0.000 1.068 125 I CB 2.335 40.287 38.000 -0.079 0.000 1.251 125 I HN 0.871 nan 8.210 nan 0.000 0.424 126 H N 5.293 124.226 119.070 -0.228 0.000 2.529 126 H HA 0.549 5.105 4.556 -0.000 0.000 0.348 126 H C -1.964 173.248 175.328 -0.193 0.000 1.079 126 H CA -0.523 55.457 56.048 -0.112 0.000 1.198 126 H CB 1.214 30.948 29.762 -0.046 0.000 1.521 126 H HN 0.364 nan 8.280 nan 0.000 0.514 127 Y N 3.424 123.408 120.300 -0.526 0.000 2.341 127 Y HA 0.515 5.065 4.550 -0.000 0.000 0.338 127 Y C 0.018 175.548 175.900 -0.616 0.000 0.965 127 Y CA -0.248 57.641 58.100 -0.351 0.000 1.108 127 Y CB 2.007 40.448 38.460 -0.032 0.000 1.180 127 Y HN 0.871 nan 8.280 nan 0.000 0.458 128 S N 0.308 115.909 115.700 -0.165 0.000 2.703 128 S HA 0.337 4.807 4.470 -0.000 0.000 0.273 128 S C -0.637 174.069 174.600 0.176 0.000 1.178 128 S CA -0.899 57.281 58.200 -0.032 0.000 0.838 128 S CB 1.230 64.465 63.200 0.058 0.000 1.178 128 S HN 0.632 nan 8.310 nan 0.000 0.494 129 N N -0.458 118.346 118.700 0.173 0.000 2.197 129 N HA 0.487 5.227 4.740 -0.000 0.000 0.228 129 N C 0.581 176.287 175.510 0.328 0.000 1.212 129 N CA 0.231 53.425 53.050 0.241 0.000 0.883 129 N CB 0.680 39.205 38.487 0.062 0.000 1.107 129 N HN 1.822 nan 8.380 nan 0.000 0.519 130 A N -0.446 122.524 122.820 0.250 0.000 2.872 130 A HA 0.113 4.433 4.320 -0.000 0.000 0.273 130 A C 1.464 179.112 177.584 0.108 0.000 1.442 130 A CA 1.118 53.245 52.037 0.148 0.000 0.801 130 A CB -2.169 16.890 19.000 0.098 0.000 1.031 130 A HN 1.645 nan 8.150 nan 0.000 0.582 131 G N -2.584 106.272 108.800 0.094 0.000 2.148 131 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.254 131 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.254 131 G C 0.764 175.700 174.900 0.060 0.000 0.981 131 G CA 0.833 45.969 45.100 0.061 0.000 0.670 131 G HN 1.347 nan 8.290 nan 0.000 0.528 132 L N -1.202 120.071 121.223 0.084 0.000 2.275 132 L HA 0.194 4.534 4.340 -0.000 0.000 0.215 132 L C 1.327 178.218 176.870 0.036 0.000 1.119 132 L CA 1.561 56.442 54.840 0.068 0.000 0.790 132 L CB 0.012 42.127 42.059 0.093 0.000 0.919 132 L HN 0.212 nan 8.230 nan 0.000 0.443 133 K N 0.078 120.493 120.400 0.026 0.000 2.652 133 K HA 0.221 4.541 4.320 -0.000 0.000 0.249 133 K C -0.862 175.737 176.600 -0.003 0.000 0.986 133 K CA -0.393 55.897 56.287 0.005 0.000 0.867 133 K CB 1.050 33.546 32.500 -0.007 0.000 1.201 133 K HN -0.218 nan 8.250 nan 0.000 0.450 134 Q N 3.921 123.719 119.800 -0.002 0.000 2.421 134 Q HA 0.161 4.500 4.340 -0.000 0.000 0.255 134 Q C -1.693 174.296 176.000 -0.020 0.000 1.013 134 Q CA -1.527 54.272 55.803 -0.007 0.000 0.895 134 Q CB 0.518 29.255 28.738 -0.002 0.000 1.271 134 Q HN 0.500 nan 8.270 nan 0.000 0.460 135 P HA -0.039 nan 4.420 nan 0.000 0.253 135 P C -0.233 177.057 177.300 -0.017 0.000 1.260 135 P CA 0.029 63.119 63.100 -0.018 0.000 0.800 135 P CB 0.191 31.879 31.700 -0.021 0.000 1.162 136 N N 1.399 120.083 118.700 -0.027 0.000 2.689 136 N HA -0.181 4.559 4.740 -0.000 0.000 0.263 136 N C 0.271 175.772 175.510 -0.016 0.000 0.987 136 N CA 0.736 53.773 53.050 -0.022 0.000 0.782 136 N CB -1.435 37.061 38.487 0.015 0.000 0.903 136 N HN 0.001 nan 8.380 nan 0.000 0.547 137 D N 0.195 120.567 120.400 -0.047 0.000 2.224 137 D HA 0.141 4.781 4.640 -0.000 0.000 0.205 137 D C 1.546 177.844 176.300 -0.003 0.000 0.965 137 D CA 1.698 55.681 54.000 -0.029 0.000 0.852 137 D CB -0.554 40.212 40.800 -0.058 0.000 0.947 137 D HN 0.881 nan 8.370 nan 0.000 0.494 138 G N 0.254 109.016 108.800 -0.063 0.000 2.846 138 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.660 138 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.660 138 G C -0.580 174.263 174.900 -0.096 0.000 1.464 138 G CA -0.137 44.921 45.100 -0.069 0.000 0.891 138 G HN 0.352 nan 8.290 nan 0.000 0.552 139 I N -0.421 120.079 120.570 -0.117 0.000 2.908 139 I HA 0.663 4.833 4.170 -0.000 0.000 0.300 139 I C -1.122 175.094 176.117 0.165 0.000 1.385 139 I CA -0.944 60.332 61.300 -0.041 0.000 1.004 139 I CB 2.092 39.895 38.000 -0.328 0.000 1.309 139 I HN 0.736 nan 8.210 nan 0.000 0.449 140 E N 2.978 123.323 120.200 0.242 0.000 2.336 140 E HA 0.648 4.998 4.350 -0.000 0.000 0.267 140 E C -1.520 175.197 176.600 0.194 0.000 0.906 140 E CA -0.656 55.854 56.400 0.182 0.000 0.781 140 E CB 2.092 31.755 29.700 -0.061 0.000 1.261 140 E HN 0.345 nan 8.360 nan 0.000 0.436 141 S N 1.109 116.799 115.700 -0.015 0.000 2.672 141 S HA 0.532 5.002 4.470 -0.000 0.000 0.291 141 S C -1.804 172.626 174.600 -0.283 0.000 1.145 141 S CA -0.630 57.533 58.200 -0.062 0.000 1.013 141 S CB 0.141 63.330 63.200 -0.018 0.000 1.017 141 S HN 0.423 nan 8.310 nan 0.000 0.487 142 Y N 3.064 123.417 120.300 0.087 0.000 2.334 142 Y HA 0.585 5.135 4.550 -0.000 0.000 0.336 142 Y C 0.695 176.622 175.900 0.045 0.000 0.960 142 Y CA -0.487 57.656 58.100 0.071 0.000 1.164 142 Y CB 1.608 40.104 38.460 0.061 0.000 1.155 142 Y HN 0.706 nan 8.280 nan 0.000 0.478 143 S N 2.988 118.797 115.700 0.180 0.000 2.588 143 S HA 0.766 5.236 4.470 -0.000 0.000 0.275 143 S C -1.730 172.970 174.600 0.167 0.000 1.130 143 S CA -0.925 57.355 58.200 0.132 0.000 0.855 143 S CB 1.974 65.229 63.200 0.092 0.000 1.116 143 S HN 0.530 nan 8.310 nan 0.000 0.472 144 L N 2.593 123.895 121.223 0.133 0.000 2.307 144 L HA 0.853 5.192 4.340 -0.000 0.000 0.284 144 L C -1.021 175.954 176.870 0.176 0.000 1.023 144 L CA -0.619 54.280 54.840 0.100 0.000 0.810 144 L CB 0.830 42.920 42.059 0.051 0.000 1.231 144 L HN 0.798 nan 8.230 nan 0.000 0.423 145 F N 3.637 123.652 119.950 0.108 0.000 2.579 145 F HA 0.696 5.223 4.527 -0.000 0.000 0.324 145 F C -1.715 174.191 175.800 0.177 0.000 1.058 145 F CA -1.094 56.980 58.000 0.123 0.000 0.944 145 F CB 1.260 40.314 39.000 0.090 0.000 1.245 145 F HN 0.479 nan 8.300 nan 0.000 0.477 146 Y N 1.734 122.187 120.300 0.254 0.000 2.457 146 Y HA 0.583 5.133 4.550 0.000 0.000 0.343 146 Y C -1.197 174.854 175.900 0.251 0.000 0.994 146 Y CA -0.983 57.221 58.100 0.174 0.000 1.031 146 Y CB 1.969 40.483 38.460 0.089 0.000 1.246 146 Y HN 0.674 nan 8.280 nan 0.000 0.449 147 K N 6.616 126.984 120.400 -0.053 0.000 2.422 147 K HA 0.661 4.981 4.320 -0.000 0.000 0.251 147 K C -1.606 174.979 176.600 -0.026 0.000 0.933 147 K CA -1.014 55.281 56.287 0.014 0.000 0.798 147 K CB 2.814 35.286 32.500 -0.046 0.000 1.238 147 K HN 0.712 nan 8.250 nan 0.000 0.428 148 I N -0.884 119.707 120.570 0.035 0.000 2.619 148 I HA 0.496 4.666 4.170 -0.000 0.000 0.292 148 I C -2.811 173.297 176.117 -0.016 0.000 1.100 148 I CA -2.640 58.694 61.300 0.056 0.000 1.043 148 I CB 2.372 40.454 38.000 0.137 0.000 1.239 148 I HN 0.300 nan 8.210 nan 0.000 0.420 149 P HA 0.316 nan 4.420 nan 0.000 0.271 149 P C -0.630 176.648 177.300 -0.036 0.000 1.218 149 P CA 0.043 63.111 63.100 -0.054 0.000 0.780 149 P CB 1.120 32.797 31.700 -0.039 0.000 0.901 150 I N 0.000 120.538 120.570 -0.053 0.000 2.984 150 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 150 I CA 0.000 61.281 61.300 -0.032 0.000 1.566 150 I CB 0.000 37.974 38.000 -0.044 0.000 1.214 150 I HN 0.000 nan 8.210 nan 0.000 0.494