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 1vqn_1_L DATA FIRST_RESID 1 DATA SEQUENCE TSKKKRQRGS RTHGGGSHKN RRGAGHRGGR GDAGRDKHEF HNHEPLGKSG DATA SEQUENCE FKRPQKVQEE AATIDVREID ENVTLLAADD VAEXXXXXFR VDVRDVVEEA DATA SEQUENCE DDADYVKVLG AGQVRHELTL IADDFSEGAR EKVEGAGGSV ELTDLGEERQ 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.695 174.700 -0.008 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 1 T CB 0.000 68.862 68.868 -0.009 0.000 0.612 2 S N 1.729 117.425 115.700 -0.008 0.000 2.693 2 S HA 0.535 5.004 4.470 -0.000 0.000 0.276 2 S C 1.392 175.984 174.600 -0.013 0.000 1.192 2 S CA -0.850 57.345 58.200 -0.007 0.000 0.994 2 S CB 1.737 64.935 63.200 -0.003 0.000 1.012 2 S HN 0.807 nan 8.310 nan 0.000 0.550 3 K N 0.869 121.261 120.400 -0.012 0.000 2.032 3 K HA -0.140 4.180 4.320 -0.000 0.000 0.209 3 K C 2.089 178.672 176.600 -0.028 0.000 1.048 3 K CA 1.469 57.745 56.287 -0.019 0.000 0.927 3 K CB -0.331 32.162 32.500 -0.011 0.000 0.712 3 K HN 0.646 nan 8.250 nan 0.000 0.441 4 K N 0.668 121.061 120.400 -0.012 0.000 2.020 4 K HA -0.225 4.094 4.320 -0.000 0.000 0.212 4 K C 2.067 178.654 176.600 -0.022 0.000 1.050 4 K CA 1.913 58.198 56.287 -0.004 0.000 0.929 4 K CB -0.120 32.391 32.500 0.018 0.000 0.714 4 K HN -0.064 nan 8.250 nan 0.000 0.443 5 K N 1.008 121.398 120.400 -0.016 0.000 2.442 5 K HA -0.089 4.231 4.320 -0.000 0.000 0.198 5 K C 1.326 177.905 176.600 -0.036 0.000 1.044 5 K CA 1.223 57.499 56.287 -0.017 0.000 0.948 5 K CB 0.097 32.592 32.500 -0.010 0.000 0.762 5 K HN 0.078 nan 8.250 nan 0.000 0.472 6 R N -0.701 119.766 120.500 -0.055 0.000 2.362 6 R HA 0.114 4.454 4.340 -0.000 0.000 0.227 6 R C 1.106 177.334 176.300 -0.119 0.000 0.905 6 R CA -0.024 56.036 56.100 -0.067 0.000 1.067 6 R CB 0.391 30.660 30.300 -0.051 0.000 1.078 6 R HN 0.172 nan 8.270 nan 0.000 0.516 7 Q N 0.546 120.227 119.800 -0.199 0.000 2.297 7 Q HA 0.012 4.352 4.340 -0.000 0.000 0.204 7 Q C 0.375 176.157 176.000 -0.363 0.000 0.962 7 Q CA 0.679 56.227 55.803 -0.426 0.000 0.879 7 Q CB 0.091 28.307 28.738 -0.871 0.000 0.947 7 Q HN 0.064 nan 8.270 nan 0.000 0.462 8 R N 0.700 121.109 120.500 -0.152 0.000 2.446 8 R HA 0.130 4.470 4.340 -0.000 0.000 0.325 8 R C 0.867 177.153 176.300 -0.023 0.000 0.997 8 R CA 1.016 57.099 56.100 -0.028 0.000 1.010 8 R CB -0.295 30.009 30.300 0.006 0.000 0.946 8 R HN 0.485 nan 8.270 nan 0.000 0.422 9 G N 1.175 109.981 108.800 0.009 0.000 2.211 9 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.201 9 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.201 9 G C 0.810 175.710 174.900 0.001 0.000 0.997 9 G CA 0.351 45.454 45.100 0.006 0.000 0.652 9 G HN 0.593 nan 8.290 nan 0.000 0.500 10 S N -0.036 115.655 115.700 -0.015 0.000 2.470 10 S HA 0.212 4.682 4.470 -0.000 0.000 0.225 10 S C 1.628 176.259 174.600 0.052 0.000 1.006 10 S CA 1.443 59.637 58.200 -0.010 0.000 0.934 10 S CB 0.251 63.404 63.200 -0.078 0.000 0.778 10 S HN 1.600 nan 8.310 nan 0.000 0.517 11 R N -0.032 120.536 120.500 0.113 0.000 1.193 11 R HA -0.252 4.088 4.340 -0.000 0.000 0.018 11 R C 1.322 177.730 176.300 0.179 0.000 0.960 11 R CA 2.420 58.591 56.100 0.118 0.000 1.987 11 R CB -2.589 27.738 30.300 0.045 0.000 0.132 11 R HN 0.640 nan 8.270 nan 0.000 0.732 12 T N -1.847 112.799 114.554 0.153 0.000 3.107 12 T HA 0.153 4.503 4.350 -0.000 0.000 0.249 12 T C 0.498 175.332 174.700 0.224 0.000 1.096 12 T CA 0.718 62.909 62.100 0.151 0.000 1.012 12 T CB -0.343 68.585 68.868 0.099 0.000 0.977 12 T HN 0.623 nan 8.240 nan 0.000 0.527 13 H N 1.210 120.292 119.070 0.020 0.000 2.655 13 H HA -0.216 4.340 4.556 -0.000 0.000 0.313 13 H C 1.546 176.888 175.328 0.023 0.000 1.141 13 H CA 0.461 56.520 56.048 0.019 0.000 1.138 13 H CB -1.653 28.121 29.762 0.019 0.000 1.446 13 H HN 0.811 nan 8.280 nan 0.000 0.415 14 G N -1.377 107.477 108.800 0.090 0.000 2.184 14 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.264 14 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.264 14 G C 1.214 176.160 174.900 0.077 0.000 0.975 14 G CA 0.532 45.670 45.100 0.064 0.000 0.642 14 G HN 0.811 nan 8.290 nan 0.000 0.536 15 G N -0.297 108.559 108.800 0.093 0.000 2.744 15 G HA2 0.513 4.473 3.960 -0.000 0.000 0.211 15 G HA3 0.513 4.473 3.960 -0.000 0.000 0.211 15 G C 1.608 176.548 174.900 0.065 0.000 1.143 15 G CA 1.577 46.727 45.100 0.085 0.000 0.788 15 G HN 2.111 nan 8.290 nan 0.000 0.534 16 G N -0.289 108.547 108.800 0.060 0.000 2.499 16 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.232 16 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.232 16 G C 0.386 175.318 174.900 0.053 0.000 1.251 16 G CA 0.245 45.374 45.100 0.050 0.000 0.917 16 G HN 1.239 nan 8.290 nan 0.000 0.580 17 S N 0.782 116.511 115.700 0.048 0.000 2.558 17 S HA 0.136 4.606 4.470 -0.000 0.000 0.293 17 S C 1.749 176.399 174.600 0.083 0.000 1.292 17 S CA 0.984 59.230 58.200 0.075 0.000 1.063 17 S CB 0.242 63.474 63.200 0.053 0.000 0.831 17 S HN 1.829 nan 8.310 nan 0.000 0.499 18 H N 4.168 123.223 119.070 -0.025 0.000 2.568 18 H HA 0.101 4.657 4.556 -0.000 0.000 0.281 18 H C 0.789 176.082 175.328 -0.059 0.000 1.028 18 H CA 1.096 57.123 56.048 -0.036 0.000 1.199 18 H CB -0.125 29.624 29.762 -0.023 0.000 1.352 18 H HN 0.704 nan 8.280 nan 0.000 0.605 19 K N -0.018 120.178 120.400 -0.341 0.000 2.374 19 K HA 0.057 4.377 4.320 -0.000 0.000 0.196 19 K C 1.185 177.621 176.600 -0.273 0.000 1.023 19 K CA -0.093 55.958 56.287 -0.394 0.000 1.103 19 K CB 0.509 32.860 32.500 -0.249 0.000 0.848 19 K HN 0.208 nan 8.250 nan 0.000 0.528 20 N N 1.539 120.078 118.700 -0.267 0.000 2.124 20 N HA -0.055 4.685 4.740 -0.000 0.000 0.188 20 N C 0.385 175.417 175.510 -0.797 0.000 1.045 20 N CA 0.889 53.665 53.050 -0.457 0.000 0.846 20 N CB -0.003 38.280 38.487 -0.340 0.000 1.020 20 N HN 0.022 nan 8.380 nan 0.000 0.432 21 R N 2.006 122.196 120.500 -0.517 0.000 2.853 21 R HA 0.145 4.485 4.340 -0.000 0.000 0.238 21 R C 0.621 176.819 176.300 -0.170 0.000 1.538 21 R CA 0.255 56.169 56.100 -0.309 0.000 1.166 21 R CB 0.310 30.556 30.300 -0.090 0.000 1.201 21 R HN 0.243 nan 8.270 nan 0.000 0.606 22 R N -0.003 120.410 120.500 -0.146 0.000 2.721 22 R HA 0.393 4.733 4.340 -0.000 0.000 0.104 22 R C 0.994 177.294 176.300 0.000 0.000 1.052 22 R CA -0.543 55.515 56.100 -0.070 0.000 0.852 22 R CB -0.123 30.124 30.300 -0.088 0.000 0.799 22 R HN 0.437 nan 8.270 nan 0.000 0.373 23 G N -0.435 108.371 108.800 0.010 0.000 2.531 23 G HA2 0.308 4.268 3.960 -0.000 0.000 0.253 23 G HA3 0.308 4.268 3.960 -0.000 0.000 0.253 23 G C 0.681 175.617 174.900 0.060 0.000 1.439 23 G CA 0.223 45.340 45.100 0.029 0.000 1.056 23 G HN 0.496 nan 8.290 nan 0.000 0.555 24 A N -0.948 121.901 122.820 0.047 0.000 2.131 24 A HA 0.079 4.399 4.320 -0.000 0.000 0.220 24 A C 2.455 180.078 177.584 0.066 0.000 1.158 24 A CA 2.107 54.176 52.037 0.054 0.000 0.665 24 A CB -0.911 18.113 19.000 0.041 0.000 0.795 24 A HN 0.989 nan 8.150 nan 0.000 0.460 25 G N -1.328 107.509 108.800 0.062 0.000 2.432 25 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.219 25 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.219 25 G C 1.423 176.388 174.900 0.109 0.000 1.135 25 G CA 1.255 46.390 45.100 0.060 0.000 0.767 25 G HN 0.724 nan 8.290 nan 0.000 0.550 26 H N 0.627 119.699 119.070 0.004 0.000 2.559 26 H HA 0.165 4.721 4.556 -0.000 0.000 0.273 26 H C 2.136 177.477 175.328 0.021 0.000 1.000 26 H CA 0.644 56.696 56.048 0.007 0.000 1.195 26 H CB 0.113 29.875 29.762 -0.001 0.000 1.368 26 H HN 0.335 nan 8.280 nan 0.000 0.592 27 R N -1.435 119.079 120.500 0.024 0.000 2.508 27 R HA 0.239 4.579 4.340 -0.000 0.000 0.300 27 R C 0.859 177.188 176.300 0.050 0.000 0.970 27 R CA 0.391 56.477 56.100 -0.023 0.000 1.102 27 R CB 0.795 31.093 30.300 -0.004 0.000 1.246 27 R HN 0.291 nan 8.270 nan 0.000 0.539 28 G N 1.230 110.083 108.800 0.088 0.000 2.160 28 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.251 28 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.251 28 G C 0.381 175.418 174.900 0.230 0.000 1.008 28 G CA 0.189 45.398 45.100 0.182 0.000 0.724 28 G HN 0.774 nan 8.290 nan 0.000 0.514 29 G N -1.937 106.935 108.800 0.119 0.000 2.539 29 G HA2 0.274 4.234 3.960 -0.000 0.000 0.686 29 G HA3 0.274 4.234 3.960 -0.000 0.000 0.686 29 G C -0.359 174.581 174.900 0.066 0.000 1.258 29 G CA -0.129 45.030 45.100 0.098 0.000 0.846 29 G HN 0.849 nan 8.290 nan 0.000 0.647 30 R N 0.643 121.172 120.500 0.047 0.000 2.490 30 R HA 0.552 4.892 4.340 -0.000 0.000 0.280 30 R C 1.494 177.812 176.300 0.030 0.000 1.077 30 R CA 0.905 57.026 56.100 0.034 0.000 1.065 30 R CB 0.877 31.193 30.300 0.028 0.000 1.003 30 R HN 2.314 nan 8.270 nan 0.000 0.470 31 G N 2.296 111.112 108.800 0.026 0.000 2.583 31 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.292 31 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.292 31 G C -0.132 174.788 174.900 0.033 0.000 1.203 31 G CA 0.362 45.478 45.100 0.027 0.000 0.987 31 G HN 0.684 nan 8.290 nan 0.000 0.554 32 D N 2.462 122.884 120.400 0.036 0.000 2.519 32 D HA 0.474 5.113 4.640 -0.000 0.000 0.238 32 D C 1.213 177.494 176.300 -0.032 0.000 1.192 32 D CA 0.798 54.823 54.000 0.041 0.000 0.835 32 D CB -0.328 40.522 40.800 0.084 0.000 0.975 32 D HN 0.842 nan 8.370 nan 0.000 0.490 33 A N -0.276 122.535 122.820 -0.015 0.000 2.511 33 A HA 0.417 4.737 4.320 -0.000 0.000 0.242 33 A C 1.596 179.097 177.584 -0.138 0.000 1.069 33 A CA 0.693 52.717 52.037 -0.022 0.000 0.763 33 A CB 0.134 19.165 19.000 0.051 0.000 1.001 33 A HN 0.408 nan 8.150 nan 0.000 0.498 34 G N 2.190 110.881 108.800 -0.181 0.000 2.159 34 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.256 34 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.256 34 G C 0.775 175.440 174.900 -0.391 0.000 0.977 34 G CA 0.852 45.685 45.100 -0.446 0.000 0.652 34 G HN 1.576 nan 8.290 nan 0.000 0.531 35 R N 0.991 121.269 120.500 -0.369 0.000 2.397 35 R HA 0.086 4.426 4.340 -0.000 0.000 0.213 35 R C 1.393 177.495 176.300 -0.330 0.000 1.102 35 R CA 2.010 57.751 56.100 -0.598 0.000 1.040 35 R CB -0.301 29.408 30.300 -0.985 0.000 0.844 35 R HN 0.500 nan 8.270 nan 0.000 0.478 36 D N -2.228 118.067 120.400 -0.175 0.000 2.525 36 D HA 0.118 4.757 4.640 -0.000 0.000 0.231 36 D C 0.386 176.662 176.300 -0.040 0.000 1.216 36 D CA -0.253 53.699 54.000 -0.080 0.000 0.813 36 D CB 0.324 41.076 40.800 -0.081 0.000 1.108 36 D HN -0.047 nan 8.370 nan 0.000 0.524 37 K N 0.571 120.957 120.400 -0.023 0.000 4.650 37 K HA 0.145 4.465 4.320 -0.000 0.000 0.256 37 K C 1.935 178.633 176.600 0.163 0.000 1.139 37 K CA 0.230 56.559 56.287 0.070 0.000 1.927 37 K CB -0.997 31.594 32.500 0.153 0.000 2.928 37 K HN 0.072 nan 8.250 nan 0.000 0.661 38 H N 1.559 120.684 119.070 0.091 0.000 2.421 38 H HA 0.055 4.611 4.556 -0.000 0.000 0.298 38 H C -0.176 175.226 175.328 0.124 0.000 1.087 38 H CA 1.065 57.183 56.048 0.117 0.000 1.330 38 H CB 0.003 29.810 29.762 0.075 0.000 1.388 38 H HN 0.343 nan 8.280 nan 0.000 0.526 39 E N 0.927 121.005 120.200 -0.204 0.000 2.939 39 E HA 0.113 4.463 4.350 -0.000 0.000 0.215 39 E C 0.406 176.923 176.600 -0.138 0.000 1.025 39 E CA -0.482 55.844 56.400 -0.123 0.000 1.259 39 E CB -0.116 29.486 29.700 -0.163 0.000 1.228 39 E HN 0.475 nan 8.360 nan 0.000 0.443 40 F N 0.073 119.886 119.950 -0.229 0.000 2.234 40 F HA -0.038 4.489 4.527 -0.000 0.000 0.299 40 F C 1.072 176.802 175.800 -0.118 0.000 1.087 40 F CA 0.260 58.122 58.000 -0.230 0.000 1.340 40 F CB -0.570 38.266 39.000 -0.274 0.000 1.031 40 F HN 0.025 nan 8.300 nan 0.000 0.500 41 H N 2.679 121.172 119.070 -0.962 0.000 3.140 41 H HA -0.071 4.485 4.556 -0.000 0.000 0.316 41 H C 0.569 175.792 175.328 -0.176 0.000 0.986 41 H CA 0.954 56.620 56.048 -0.636 0.000 1.397 41 H CB -0.410 28.994 29.762 -0.596 0.000 1.377 41 H HN 0.529 nan 8.280 nan 0.000 0.585 42 N N 0.190 118.906 118.700 0.026 0.000 2.753 42 N HA -0.240 4.500 4.740 -0.000 0.000 0.251 42 N C -0.550 174.961 175.510 0.002 0.000 1.097 42 N CA 0.452 53.511 53.050 0.016 0.000 0.786 42 N CB -1.071 37.404 38.487 -0.020 0.000 1.137 42 N HN 0.647 nan 8.380 nan 0.000 0.566 43 H N 0.884 119.955 119.070 0.001 0.000 2.467 43 H HA 0.266 4.822 4.556 -0.000 0.000 0.331 43 H C -0.064 175.278 175.328 0.023 0.000 1.120 43 H CA -0.398 55.654 56.048 0.007 0.000 1.270 43 H CB 0.805 30.572 29.762 0.008 0.000 1.466 43 H HN 0.051 nan 8.280 nan 0.000 0.504 44 E N 4.893 125.154 120.200 0.102 0.000 2.414 44 E HA 0.032 4.382 4.350 -0.000 0.000 0.263 44 E C -1.955 174.716 176.600 0.118 0.000 1.000 44 E CA -1.507 54.943 56.400 0.083 0.000 0.914 44 E CB 0.387 30.114 29.700 0.045 0.000 0.948 44 E HN 0.516 nan 8.360 nan 0.000 0.444 45 P HA 0.018 nan 4.420 nan 0.000 0.271 45 P C -0.249 177.079 177.300 0.047 0.000 1.233 45 P CA -0.009 63.129 63.100 0.064 0.000 0.789 45 P CB 0.644 32.371 31.700 0.044 0.000 0.951 46 L N 0.419 121.658 121.223 0.026 0.000 2.452 46 L HA 0.599 4.939 4.340 -0.000 0.000 0.267 46 L C 1.209 178.087 176.870 0.014 0.000 1.188 46 L CA 0.432 55.281 54.840 0.016 0.000 0.821 46 L CB -0.135 41.922 42.059 -0.002 0.000 1.102 46 L HN 0.791 nan 8.230 nan 0.000 0.470 47 G N 1.338 110.147 108.800 0.014 0.000 2.317 47 G HA2 0.028 3.988 3.960 -0.000 0.000 0.445 47 G HA3 0.028 3.988 3.960 -0.000 0.000 0.445 47 G C -1.590 173.320 174.900 0.017 0.000 1.486 47 G CA -0.977 44.131 45.100 0.014 0.000 0.991 47 G HN 0.441 nan 8.290 nan 0.000 0.660 48 K N -0.331 120.080 120.400 0.019 0.000 2.095 48 K HA 0.795 5.115 4.320 -0.000 0.000 0.252 48 K C -0.283 176.334 176.600 0.028 0.000 0.977 48 K CA -0.632 55.670 56.287 0.024 0.000 0.900 48 K CB 1.818 34.334 32.500 0.027 0.000 1.060 48 K HN 0.559 nan 8.250 nan 0.000 0.449 49 S N 0.284 116.003 115.700 0.033 0.000 2.592 49 S HA 0.540 5.009 4.470 -0.000 0.000 0.275 49 S C -0.420 174.209 174.600 0.048 0.000 1.169 49 S CA 0.243 58.465 58.200 0.037 0.000 0.958 49 S CB 0.903 64.117 63.200 0.023 0.000 1.095 49 S HN 0.984 nan 8.310 nan 0.000 0.471 50 G N 3.420 112.269 108.800 0.082 0.000 2.601 50 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.261 50 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.261 50 G C -0.537 174.493 174.900 0.217 0.000 1.289 50 G CA 0.667 45.847 45.100 0.133 0.000 0.920 50 G HN 1.947 nan 8.290 nan 0.000 0.571 51 F N -2.366 117.586 119.950 0.003 0.000 2.789 51 F HA 0.891 5.418 4.527 -0.000 0.000 0.319 51 F C -0.790 175.011 175.800 0.002 0.000 1.168 51 F CA -1.372 56.630 58.000 0.002 0.000 0.934 51 F CB 1.282 40.284 39.000 0.003 0.000 1.375 51 F HN 0.608 nan 8.300 nan 0.000 0.480 52 K N 1.473 121.850 120.400 -0.039 0.000 2.427 52 K HA 0.503 4.823 4.320 -0.000 0.000 0.252 52 K C -1.148 175.502 176.600 0.083 0.000 0.931 52 K CA -0.958 55.232 56.287 -0.162 0.000 0.793 52 K CB 2.790 35.256 32.500 -0.057 0.000 1.211 52 K HN 0.596 nan 8.250 nan 0.000 0.426 53 R N 2.117 122.620 120.500 0.005 0.000 2.531 53 R HA 0.265 4.604 4.340 -0.000 0.000 0.273 53 R C -2.158 174.183 176.300 0.069 0.000 1.070 53 R CA -1.735 54.451 56.100 0.143 0.000 1.112 53 R CB 0.185 30.555 30.300 0.117 0.000 1.049 53 R HN 0.391 nan 8.270 nan 0.000 0.508 54 P HA -0.037 nan 4.420 nan 0.000 0.268 54 P C -0.377 176.938 177.300 0.024 0.000 1.204 54 P CA 0.147 63.273 63.100 0.042 0.000 0.768 54 P CB 0.680 32.405 31.700 0.042 0.000 0.842 55 Q N 2.020 121.827 119.800 0.012 0.000 2.248 55 Q HA -0.198 4.142 4.340 -0.000 0.000 0.208 55 Q C 1.490 177.492 176.000 0.004 0.000 0.984 55 Q CA 1.631 57.435 55.803 0.002 0.000 0.875 55 Q CB -0.283 28.453 28.738 -0.002 0.000 0.910 55 Q HN 0.611 nan 8.270 nan 0.000 0.433 56 K N -0.654 119.752 120.400 0.011 0.000 2.417 56 K HA 0.130 4.450 4.320 -0.000 0.000 0.196 56 K C 0.667 177.277 176.600 0.017 0.000 1.023 56 K CA 0.188 56.482 56.287 0.011 0.000 1.122 56 K CB 0.774 33.280 32.500 0.011 0.000 0.850 56 K HN -0.058 nan 8.250 nan 0.000 0.521 57 V N 1.017 120.944 119.914 0.022 0.000 3.276 57 V HA 0.103 4.223 4.120 -0.000 0.000 0.319 57 V C -0.162 175.950 176.094 0.030 0.000 1.427 57 V CA -0.263 62.055 62.300 0.030 0.000 1.102 57 V CB 0.021 31.867 31.823 0.038 0.000 1.020 57 V HN 0.286 nan 8.190 nan 0.000 0.456 58 Q N 0.896 120.706 119.800 0.017 0.000 2.256 58 Q HA 0.501 4.841 4.340 -0.000 0.000 0.257 58 Q C -0.608 175.394 176.000 0.003 0.000 0.936 58 Q CA -0.199 55.609 55.803 0.008 0.000 0.903 58 Q CB 2.137 30.871 28.738 -0.008 0.000 1.263 58 Q HN 0.493 nan 8.270 nan 0.000 0.440 59 E N 1.719 121.923 120.200 0.006 0.000 2.175 59 E HA 0.171 4.521 4.350 -0.000 0.000 0.278 59 E C -0.982 175.572 176.600 -0.078 0.000 0.969 59 E CA -0.373 56.021 56.400 -0.010 0.000 0.796 59 E CB 1.529 31.271 29.700 0.069 0.000 1.104 59 E HN 0.370 nan 8.360 nan 0.000 0.395 60 E N 2.706 122.823 120.200 -0.138 0.000 2.149 60 E HA 0.409 4.759 4.350 -0.000 0.000 0.255 60 E C -1.294 175.114 176.600 -0.319 0.000 0.888 60 E CA -0.633 55.663 56.400 -0.174 0.000 0.742 60 E CB 0.892 30.521 29.700 -0.119 0.000 1.164 60 E HN 0.578 nan 8.360 nan 0.000 0.422 61 A N 3.100 125.657 122.820 -0.437 0.000 2.340 61 A HA 0.637 4.956 4.320 -0.000 0.000 0.268 61 A C -0.110 177.272 177.584 -0.337 0.000 1.100 61 A CA -0.117 51.510 52.037 -0.683 0.000 0.803 61 A CB 0.993 19.524 19.000 -0.782 0.000 1.043 61 A HN 0.651 nan 8.150 nan 0.000 0.488 62 A N 2.096 124.745 122.820 -0.284 0.000 2.260 62 A HA 0.606 4.926 4.320 -0.000 0.000 0.312 62 A C 0.594 178.115 177.584 -0.104 0.000 1.321 62 A CA 0.149 52.096 52.037 -0.149 0.000 0.928 62 A CB -0.360 18.572 19.000 -0.113 0.000 1.158 62 A HN 1.343 nan 8.150 nan 0.000 0.542 63 T N 0.197 114.704 114.554 -0.078 0.000 2.944 63 T HA 0.782 5.132 4.350 -0.000 0.000 0.284 63 T C -0.193 174.483 174.700 -0.040 0.000 1.010 63 T CA -0.691 61.379 62.100 -0.051 0.000 1.025 63 T CB 1.242 70.088 68.868 -0.036 0.000 1.079 63 T HN 0.852 nan 8.240 nan 0.000 0.516 64 I N 0.127 120.679 120.570 -0.031 0.000 2.785 64 I HA 0.319 4.488 4.170 -0.000 0.000 0.293 64 I C -1.789 174.324 176.117 -0.007 0.000 1.446 64 I CA -0.804 60.483 61.300 -0.021 0.000 1.028 64 I CB 2.200 40.186 38.000 -0.024 0.000 1.349 64 I HN 0.700 nan 8.210 nan 0.000 0.438 65 D N 5.850 126.250 120.400 0.001 0.000 2.175 65 D HA 0.221 4.861 4.640 -0.000 0.000 0.248 65 D C 1.339 177.651 176.300 0.020 0.000 1.047 65 D CA -0.226 53.782 54.000 0.012 0.000 0.883 65 D CB 2.513 43.318 40.800 0.007 0.000 1.180 65 D HN 0.465 nan 8.370 nan 0.000 0.438 66 V N 2.102 122.037 119.914 0.035 0.000 2.370 66 V HA -0.329 3.791 4.120 -0.000 0.000 0.252 66 V C 2.325 178.432 176.094 0.021 0.000 1.068 66 V CA 1.979 64.303 62.300 0.041 0.000 1.061 66 V CB -0.811 31.041 31.823 0.048 0.000 0.656 66 V HN 0.642 nan 8.190 nan 0.000 0.455 67 R N 0.803 121.310 120.500 0.011 0.000 2.119 67 R HA -0.283 4.057 4.340 -0.000 0.000 0.246 67 R C 2.462 178.762 176.300 0.000 0.000 1.146 67 R CA 2.397 58.498 56.100 0.001 0.000 0.962 67 R CB -0.497 29.802 30.300 -0.002 0.000 0.863 67 R HN 0.792 nan 8.270 nan 0.000 0.442 68 E N 0.255 120.455 120.200 0.001 0.000 2.047 68 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 68 E C 2.097 178.693 176.600 -0.006 0.000 0.987 68 E CA 1.434 57.832 56.400 -0.004 0.000 0.799 68 E CB -0.076 29.620 29.700 -0.006 0.000 0.752 68 E HN 0.469 nan 8.360 nan 0.000 0.449 69 I N 1.069 121.639 120.570 0.000 0.000 2.142 69 I HA -0.270 3.900 4.170 -0.000 0.000 0.240 69 I C 2.329 178.439 176.117 -0.011 0.000 1.078 69 I CA 1.733 63.031 61.300 -0.003 0.000 1.343 69 I CB -0.334 37.678 38.000 0.018 0.000 1.046 69 I HN 0.172 nan 8.210 nan 0.000 0.405 70 D N 0.751 121.160 120.400 0.015 0.000 2.178 70 D HA -0.202 4.438 4.640 -0.000 0.000 0.201 70 D C 1.929 178.265 176.300 0.059 0.000 0.980 70 D CA 1.126 55.158 54.000 0.053 0.000 0.842 70 D CB 0.082 40.901 40.800 0.031 0.000 0.948 70 D HN 0.333 nan 8.370 nan 0.000 0.472 71 E N -0.734 119.477 120.200 0.018 0.000 2.482 71 E HA -0.000 4.350 4.350 -0.000 0.000 0.196 71 E C 0.455 177.050 176.600 -0.008 0.000 1.047 71 E CA 0.274 56.684 56.400 0.017 0.000 0.869 71 E CB 0.148 29.849 29.700 0.003 0.000 0.836 71 E HN 0.347 nan 8.360 nan 0.000 0.520 72 N N 0.460 119.135 118.700 -0.041 0.000 2.291 72 N HA 0.015 4.755 4.740 -0.000 0.000 0.244 72 N C 1.488 176.910 175.510 -0.147 0.000 1.216 72 N CA 0.188 53.196 53.050 -0.070 0.000 0.879 72 N CB 1.220 39.677 38.487 -0.050 0.000 1.167 72 N HN 0.015 nan 8.380 nan 0.000 0.515 73 V N -0.006 119.760 119.914 -0.245 0.000 2.214 73 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 73 V C 2.720 178.523 176.094 -0.484 0.000 1.051 73 V CA 2.513 64.484 62.300 -0.549 0.000 1.003 73 V CB -1.896 29.339 31.823 -0.980 0.000 0.635 73 V HN 0.315 nan 8.190 nan 0.000 0.447 74 T N 0.186 114.529 114.554 -0.351 0.000 2.737 74 T HA -0.186 4.163 4.350 -0.000 0.000 0.269 74 T C 1.920 176.580 174.700 -0.065 0.000 1.040 74 T CA 2.238 64.262 62.100 -0.127 0.000 1.142 74 T CB -0.961 67.875 68.868 -0.053 0.000 0.861 74 T HN 0.516 nan 8.240 nan 0.000 0.456 75 L N 0.017 121.194 121.223 -0.076 0.000 2.201 75 L HA 0.187 4.527 4.340 -0.000 0.000 0.212 75 L C 1.755 178.602 176.870 -0.038 0.000 1.105 75 L CA 0.785 55.600 54.840 -0.042 0.000 0.775 75 L CB -0.743 41.292 42.059 -0.039 0.000 0.913 75 L HN 0.260 nan 8.230 nan 0.000 0.440 76 L N 0.886 122.069 121.223 -0.067 0.000 2.873 76 L HA 0.180 4.520 4.340 -0.000 0.000 0.236 76 L C 1.869 178.736 176.870 -0.007 0.000 1.375 76 L CA -0.480 54.334 54.840 -0.044 0.000 1.239 76 L CB 0.038 42.056 42.059 -0.070 0.000 1.603 76 L HN 0.107 nan 8.230 nan 0.000 0.430 77 A N 0.686 123.516 122.820 0.015 0.000 2.015 77 A HA -0.068 4.252 4.320 -0.000 0.000 0.219 77 A C 2.100 179.713 177.584 0.049 0.000 1.163 77 A CA 1.296 53.365 52.037 0.053 0.000 0.646 77 A CB -0.115 18.910 19.000 0.042 0.000 0.806 77 A HN 0.531 nan 8.150 nan 0.000 0.448 78 A N -0.065 122.773 122.820 0.030 0.000 2.233 78 A HA 0.312 4.632 4.320 -0.000 0.000 0.230 78 A C -0.409 177.195 177.584 0.033 0.000 1.347 78 A CA 0.196 52.249 52.037 0.027 0.000 1.087 78 A CB -0.341 18.669 19.000 0.016 0.000 0.871 78 A HN 0.367 nan 8.150 nan 0.000 0.519 79 D N 0.130 120.561 120.400 0.052 0.000 2.931 79 D HA 0.192 4.832 4.640 -0.000 0.000 0.215 79 D C -1.456 174.907 176.300 0.105 0.000 1.297 79 D CA -0.468 53.570 54.000 0.063 0.000 0.892 79 D CB 0.973 41.802 40.800 0.049 0.000 1.642 79 D HN 0.154 nan 8.370 nan 0.000 0.560 80 D N 0.214 120.666 120.400 0.086 0.000 3.340 80 D HA -0.077 4.563 4.640 -0.000 0.000 0.137 80 D C -0.393 175.980 176.300 0.123 0.000 0.958 80 D CA 1.152 55.203 54.000 0.084 0.000 0.564 80 D CB 0.509 41.351 40.800 0.070 0.000 1.014 80 D HN -0.041 nan 8.370 nan 0.000 0.466 81 V N 1.468 121.397 119.914 0.026 0.000 2.445 81 V HA 0.660 4.780 4.120 -0.000 0.000 0.283 81 V C 0.393 176.394 176.094 -0.155 0.000 1.014 81 V CA -0.423 61.803 62.300 -0.123 0.000 0.852 81 V CB 1.192 32.932 31.823 -0.137 0.000 1.021 81 V HN 0.750 nan 8.190 nan 0.000 0.435 82 A N 3.861 126.578 122.820 -0.172 0.000 3.184 82 A HA 0.863 5.183 4.320 -0.000 0.000 0.206 82 A C 0.429 177.923 177.584 -0.149 0.000 1.262 82 A CA -0.414 51.551 52.037 -0.120 0.000 0.891 82 A CB 0.413 19.380 19.000 -0.055 0.000 1.526 82 A HN 0.886 nan 8.150 nan 0.000 0.508 90 R N 1.866 122.484 120.500 0.198 0.000 2.288 90 R HA 0.784 5.123 4.340 -0.000 0.000 0.326 90 R C -2.106 174.269 176.300 0.124 0.000 0.959 90 R CA -0.469 55.707 56.100 0.127 0.000 0.834 90 R CB 1.599 31.944 30.300 0.076 0.000 1.157 90 R HN 0.643 nan 8.270 nan 0.000 0.470 91 V N 4.233 124.215 119.914 0.114 0.000 2.588 91 V HA 0.244 4.364 4.120 -0.000 0.000 0.304 91 V C -1.177 174.966 176.094 0.081 0.000 1.042 91 V CA -0.800 61.552 62.300 0.087 0.000 0.877 91 V CB 2.002 33.866 31.823 0.068 0.000 0.996 91 V HN 0.753 nan 8.190 nan 0.000 0.425 92 D N 4.971 125.409 120.400 0.063 0.000 2.393 92 D HA 0.201 4.840 4.640 -0.000 0.000 0.232 92 D C 1.150 177.473 176.300 0.039 0.000 1.192 92 D CA 0.018 54.052 54.000 0.056 0.000 0.882 92 D CB 1.583 42.410 40.800 0.044 0.000 1.038 92 D HN 0.351 nan 8.370 nan 0.000 0.499 93 V N 5.254 125.191 119.914 0.038 0.000 2.370 93 V HA -0.314 3.806 4.120 -0.000 0.000 0.252 93 V C 2.436 178.528 176.094 -0.003 0.000 1.068 93 V CA 1.762 64.068 62.300 0.010 0.000 1.061 93 V CB -0.572 31.239 31.823 -0.019 0.000 0.656 93 V HN 0.568 nan 8.190 nan 0.000 0.455 94 R N 0.358 120.857 120.500 -0.001 0.000 2.170 94 R HA -0.158 4.181 4.340 -0.000 0.000 0.242 94 R C 1.569 177.869 176.300 0.000 0.000 1.145 94 R CA 1.603 57.702 56.100 -0.002 0.000 0.984 94 R CB -0.350 29.954 30.300 0.007 0.000 0.869 94 R HN 0.616 nan 8.270 nan 0.000 0.455 95 D N -0.517 119.886 120.400 0.006 0.000 2.328 95 D HA 0.017 4.657 4.640 -0.000 0.000 0.221 95 D C 1.171 177.472 176.300 0.002 0.000 1.072 95 D CA 0.428 54.431 54.000 0.006 0.000 0.850 95 D CB 0.747 41.554 40.800 0.012 0.000 0.922 95 D HN 0.082 nan 8.370 nan 0.000 0.516 96 V N 0.019 119.932 119.914 -0.001 0.000 3.151 96 V HA 0.022 4.142 4.120 -0.000 0.000 0.241 96 V C 1.041 177.128 176.094 -0.012 0.000 1.173 96 V CA 0.201 62.498 62.300 -0.006 0.000 1.154 96 V CB 0.790 32.610 31.823 -0.004 0.000 0.898 96 V HN -0.092 nan 8.190 nan 0.000 0.473 97 V N 2.003 121.908 119.914 -0.016 0.000 2.572 97 V HA 0.104 4.224 4.120 -0.000 0.000 0.291 97 V C 0.405 176.486 176.094 -0.022 0.000 1.039 97 V CA -0.122 62.165 62.300 -0.022 0.000 1.055 97 V CB 0.462 32.267 31.823 -0.031 0.000 0.969 97 V HN 0.472 nan 8.190 nan 0.000 0.482 98 E N 2.811 122.997 120.200 -0.023 0.000 2.345 98 E HA 0.303 4.653 4.350 -0.000 0.000 0.259 98 E C 0.426 177.009 176.600 -0.029 0.000 1.117 98 E CA -0.298 56.089 56.400 -0.022 0.000 0.913 98 E CB 0.466 30.154 29.700 -0.021 0.000 1.057 98 E HN 0.772 nan 8.360 nan 0.000 0.432 99 E N -0.927 119.256 120.200 -0.027 0.000 3.370 99 E HA -0.294 4.056 4.350 -0.000 0.000 0.291 99 E C 0.135 176.711 176.600 -0.040 0.000 0.916 99 E CA 0.506 56.886 56.400 -0.033 0.000 0.981 99 E CB -1.425 28.252 29.700 -0.039 0.000 1.498 99 E HN 0.507 nan 8.360 nan 0.000 0.452 100 A N 0.325 123.125 122.820 -0.034 0.000 2.281 100 A HA -0.020 4.300 4.320 -0.000 0.000 0.231 100 A C 1.098 178.666 177.584 -0.026 0.000 1.317 100 A CA 0.582 52.598 52.037 -0.035 0.000 0.959 100 A CB 0.094 19.078 19.000 -0.026 0.000 0.900 100 A HN 0.288 nan 8.150 nan 0.000 0.497 101 D N -0.376 120.008 120.400 -0.027 0.000 2.929 101 D HA -0.057 4.583 4.640 -0.000 0.000 0.291 101 D C 0.213 176.499 176.300 -0.024 0.000 1.086 101 D CA 0.492 54.480 54.000 -0.020 0.000 0.971 101 D CB -0.315 40.476 40.800 -0.015 0.000 1.275 101 D HN 0.611 nan 8.370 nan 0.000 0.469 102 D N 1.642 122.023 120.400 -0.030 0.000 2.395 102 D HA 0.212 4.852 4.640 -0.000 0.000 0.250 102 D C 0.162 176.431 176.300 -0.051 0.000 1.203 102 D CA -0.002 53.977 54.000 -0.034 0.000 0.872 102 D CB 0.214 40.995 40.800 -0.032 0.000 0.941 102 D HN -0.014 nan 8.370 nan 0.000 0.504 103 A N 0.043 122.828 122.820 -0.060 0.000 2.380 103 A HA 0.314 4.634 4.320 -0.000 0.000 0.315 103 A C 0.455 177.989 177.584 -0.084 0.000 1.101 103 A CA -0.738 51.239 52.037 -0.100 0.000 0.771 103 A CB 1.648 20.572 19.000 -0.128 0.000 1.287 103 A HN -0.124 nan 8.150 nan 0.000 0.436 104 D N -0.612 119.712 120.400 -0.126 0.000 2.323 104 D HA 0.143 4.783 4.640 -0.000 0.000 0.209 104 D C -0.526 175.839 176.300 0.108 0.000 0.973 104 D CA 1.888 55.876 54.000 -0.020 0.000 0.874 104 D CB 0.057 40.867 40.800 0.017 0.000 0.930 104 D HN 0.579 nan 8.370 nan 0.000 0.521 105 Y N -3.523 116.759 120.300 -0.029 0.000 2.810 105 Y HA 0.354 4.904 4.550 -0.000 0.000 0.355 105 Y C -1.720 174.146 175.900 -0.057 0.000 1.211 105 Y CA -1.378 56.698 58.100 -0.040 0.000 1.112 105 Y CB 0.541 38.978 38.460 -0.038 0.000 1.383 105 Y HN -0.367 nan 8.280 nan 0.000 0.458 106 V N 2.375 122.411 119.914 0.204 0.000 2.435 106 V HA 0.574 4.694 4.120 -0.000 0.000 0.290 106 V C -0.476 175.660 176.094 0.070 0.000 1.030 106 V CA -0.781 61.554 62.300 0.059 0.000 0.881 106 V CB 1.402 33.215 31.823 -0.018 0.000 0.983 106 V HN 0.741 nan 8.190 nan 0.000 0.445 107 K N 3.495 123.901 120.400 0.011 0.000 2.397 107 K HA 0.693 5.013 4.320 -0.000 0.000 0.253 107 K C -1.604 174.921 176.600 -0.125 0.000 0.932 107 K CA -0.554 55.704 56.287 -0.049 0.000 0.795 107 K CB 2.196 34.759 32.500 0.105 0.000 1.159 107 K HN 0.462 nan 8.250 nan 0.000 0.424 108 V N 6.032 125.798 119.914 -0.247 0.000 2.383 108 V HA 0.326 4.446 4.120 -0.000 0.000 0.275 108 V C -0.054 176.044 176.094 0.007 0.000 1.036 108 V CA -0.694 61.534 62.300 -0.120 0.000 0.889 108 V CB 1.024 32.772 31.823 -0.124 0.000 0.985 108 V HN 0.691 nan 8.190 nan 0.000 0.459 109 L N 3.749 124.987 121.223 0.024 0.000 2.334 109 L HA 0.599 4.938 4.340 -0.000 0.000 0.275 109 L C 1.126 178.030 176.870 0.057 0.000 1.036 109 L CA -0.478 54.388 54.840 0.043 0.000 0.807 109 L CB 1.440 43.512 42.059 0.023 0.000 1.231 109 L HN 0.732 nan 8.230 nan 0.000 0.438 110 G N 1.539 110.375 108.800 0.059 0.000 3.939 110 G HA2 0.463 4.423 3.960 -0.000 0.000 0.268 110 G HA3 0.463 4.423 3.960 -0.000 0.000 0.268 110 G C 0.051 174.969 174.900 0.031 0.000 1.172 110 G CA -0.108 45.024 45.100 0.052 0.000 1.614 110 G HN 0.626 nan 8.290 nan 0.000 0.639 111 A N 0.457 123.291 122.820 0.024 0.000 2.276 111 A HA 0.920 5.240 4.320 -0.000 0.000 0.316 111 A C 0.881 178.470 177.584 0.009 0.000 1.229 111 A CA 0.329 52.374 52.037 0.013 0.000 0.851 111 A CB 0.627 19.633 19.000 0.009 0.000 1.165 111 A HN 1.935 nan 8.150 nan 0.000 0.513 112 G N 1.621 110.423 108.800 0.004 0.000 2.472 112 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.205 112 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.205 112 G C -0.582 174.314 174.900 -0.007 0.000 1.270 112 G CA -0.199 44.900 45.100 -0.003 0.000 0.974 112 G HN 0.983 nan 8.290 nan 0.000 0.542 113 Q N -1.571 118.218 119.800 -0.018 0.000 2.306 113 Q HA 0.703 5.043 4.340 -0.000 0.000 0.269 113 Q C -0.688 175.287 176.000 -0.042 0.000 1.053 113 Q CA -0.955 54.830 55.803 -0.030 0.000 0.879 113 Q CB 2.771 31.483 28.738 -0.043 0.000 1.344 113 Q HN 0.719 nan 8.270 nan 0.000 0.464 114 V N 1.760 121.642 119.914 -0.054 0.000 2.380 114 V HA 0.278 4.398 4.120 -0.000 0.000 0.272 114 V C -0.045 175.968 176.094 -0.134 0.000 1.011 114 V CA -0.522 61.739 62.300 -0.066 0.000 0.826 114 V CB 0.818 32.636 31.823 -0.008 0.000 1.040 114 V HN 0.680 nan 8.190 nan 0.000 0.441 115 R N 1.940 122.255 120.500 -0.309 0.000 2.346 115 R HA 0.252 4.592 4.340 -0.000 0.000 0.225 115 R C 0.058 176.027 176.300 -0.552 0.000 0.987 115 R CA 0.232 56.080 56.100 -0.419 0.000 1.106 115 R CB -0.077 29.944 30.300 -0.466 0.000 1.090 115 R HN 0.681 nan 8.270 nan 0.000 0.502 116 H N -0.084 119.017 119.070 0.052 0.000 2.960 116 H HA 0.159 4.715 4.556 -0.000 0.000 0.338 116 H C -0.622 174.763 175.328 0.095 0.000 1.261 116 H CA -1.191 54.914 56.048 0.097 0.000 1.136 116 H CB 0.993 30.837 29.762 0.137 0.000 1.875 116 H HN 0.123 nan 8.280 nan 0.000 0.550 117 E N 1.805 122.166 120.200 0.269 0.000 2.115 117 E HA 0.559 4.909 4.350 -0.000 0.000 0.282 117 E C -0.764 175.959 176.600 0.205 0.000 0.987 117 E CA -0.502 55.998 56.400 0.166 0.000 0.797 117 E CB 1.188 30.951 29.700 0.106 0.000 1.086 117 E HN 0.251 nan 8.360 nan 0.000 0.397 118 L N 2.433 123.748 121.223 0.154 0.000 2.370 118 L HA 0.453 4.793 4.340 -0.000 0.000 0.266 118 L C -0.370 176.560 176.870 0.100 0.000 1.002 118 L CA -0.964 53.970 54.840 0.157 0.000 0.818 118 L CB 2.523 44.670 42.059 0.146 0.000 1.325 118 L HN 0.546 nan 8.230 nan 0.000 0.418 119 T N 3.507 118.124 114.554 0.105 0.000 3.053 119 T HA 0.510 4.860 4.350 -0.000 0.000 0.363 119 T C -0.231 174.527 174.700 0.097 0.000 1.239 119 T CA -0.356 61.787 62.100 0.071 0.000 1.071 119 T CB 0.104 69.007 68.868 0.058 0.000 1.089 119 T HN 0.229 nan 8.240 nan 0.000 0.527 120 L N 3.761 125.050 121.223 0.111 0.000 2.312 120 L HA 0.616 4.956 4.340 -0.000 0.000 0.281 120 L C -0.109 176.928 176.870 0.277 0.000 1.070 120 L CA -0.860 54.100 54.840 0.200 0.000 0.805 120 L CB 1.191 43.432 42.059 0.303 0.000 1.174 120 L HN 0.461 nan 8.230 nan 0.000 0.434 121 I N 2.920 123.640 120.570 0.250 0.000 2.410 121 I HA 0.705 4.875 4.170 -0.000 0.000 0.286 121 I C -0.152 176.068 176.117 0.172 0.000 1.009 121 I CA -0.205 61.242 61.300 0.245 0.000 1.111 121 I CB 1.706 39.785 38.000 0.132 0.000 1.262 121 I HN 0.718 nan 8.210 nan 0.000 0.443 122 A N 4.358 127.272 122.820 0.158 0.000 2.609 122 A HA 0.439 4.759 4.320 -0.000 0.000 0.291 122 A C -0.131 177.375 177.584 -0.129 0.000 1.096 122 A CA -0.609 51.332 52.037 -0.161 0.000 0.684 122 A CB 1.318 19.951 19.000 -0.611 0.000 1.282 122 A HN 0.646 nan 8.150 nan 0.000 0.412 123 D N -0.027 120.296 120.400 -0.129 0.000 2.312 123 D HA 0.068 4.708 4.640 -0.000 0.000 0.211 123 D C -0.225 175.988 176.300 -0.143 0.000 0.964 123 D CA 2.026 55.977 54.000 -0.081 0.000 0.877 123 D CB 0.307 41.092 40.800 -0.024 0.000 0.924 123 D HN 0.623 nan 8.370 nan 0.000 0.515 124 D N -1.773 118.461 120.400 -0.278 0.000 2.720 124 D HA 0.280 4.920 4.640 -0.000 0.000 0.239 124 D C -1.787 174.268 176.300 -0.408 0.000 1.218 124 D CA -0.578 53.307 54.000 -0.191 0.000 0.748 124 D CB 0.791 41.482 40.800 -0.181 0.000 1.387 124 D HN -0.293 nan 8.370 nan 0.000 0.438 125 F N 0.508 120.462 119.950 0.007 0.000 2.620 125 F HA 0.612 5.139 4.527 -0.000 0.000 0.320 125 F C 0.425 176.234 175.800 0.015 0.000 1.069 125 F CA -0.823 57.188 58.000 0.018 0.000 0.953 125 F CB 2.094 41.102 39.000 0.013 0.000 1.322 125 F HN 0.279 nan 8.300 nan 0.000 0.479 126 S N -0.552 115.275 115.700 0.212 0.000 2.617 126 S HA 0.283 4.753 4.470 -0.000 0.000 0.283 126 S C 0.853 175.520 174.600 0.111 0.000 1.189 126 S CA -0.555 57.719 58.200 0.123 0.000 1.036 126 S CB 1.674 64.925 63.200 0.085 0.000 1.014 126 S HN 0.852 nan 8.310 nan 0.000 0.522 127 E N 2.321 122.563 120.200 0.071 0.000 2.086 127 E HA -0.235 4.115 4.350 -0.000 0.000 0.205 127 E C 1.899 178.524 176.600 0.041 0.000 1.027 127 E CA 1.847 58.274 56.400 0.046 0.000 0.830 127 E CB -1.004 28.715 29.700 0.031 0.000 0.751 127 E HN 0.937 nan 8.360 nan 0.000 0.456 128 G N -0.014 108.812 108.800 0.043 0.000 2.443 128 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.219 128 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.219 128 G C 1.566 176.494 174.900 0.047 0.000 1.131 128 G CA 0.811 45.933 45.100 0.036 0.000 0.775 128 G HN 0.431 nan 8.290 nan 0.000 0.547 129 A N 0.589 123.456 122.820 0.080 0.000 1.929 129 A HA 0.105 4.425 4.320 -0.000 0.000 0.216 129 A C 2.410 180.039 177.584 0.075 0.000 1.176 129 A CA 1.376 53.480 52.037 0.112 0.000 0.628 129 A CB -0.268 18.858 19.000 0.210 0.000 0.816 129 A HN 0.344 nan 8.150 nan 0.000 0.444 130 R N -0.485 120.035 120.500 0.033 0.000 2.056 130 R HA -0.072 4.268 4.340 -0.000 0.000 0.227 130 R C 2.163 178.445 176.300 -0.030 0.000 1.149 130 R CA 1.385 57.453 56.100 -0.054 0.000 0.937 130 R CB -0.437 29.813 30.300 -0.083 0.000 0.835 130 R HN 0.621 nan 8.270 nan 0.000 0.430 131 E N 0.688 120.881 120.200 -0.012 0.000 2.136 131 E HA -0.310 4.040 4.350 -0.000 0.000 0.208 131 E C 1.938 178.535 176.600 -0.005 0.000 1.035 131 E CA 1.858 58.253 56.400 -0.008 0.000 0.838 131 E CB -0.054 29.646 29.700 0.001 0.000 0.748 131 E HN 0.302 nan 8.360 nan 0.000 0.459 132 K N 0.159 120.561 120.400 0.004 0.000 2.001 132 K HA -0.103 4.217 4.320 -0.000 0.000 0.208 132 K C 2.295 178.897 176.600 0.004 0.000 1.048 132 K CA 1.279 57.569 56.287 0.006 0.000 0.932 132 K CB -0.206 32.302 32.500 0.014 0.000 0.715 132 K HN -0.011 nan 8.250 nan 0.000 0.437 133 V N 2.201 122.118 119.914 0.006 0.000 2.255 133 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 133 V C 2.066 178.156 176.094 -0.007 0.000 1.051 133 V CA 1.895 64.198 62.300 0.005 0.000 1.018 133 V CB -0.499 31.320 31.823 -0.006 0.000 0.641 133 V HN 0.351 nan 8.190 nan 0.000 0.445 134 E N 0.247 120.430 120.200 -0.027 0.000 2.110 134 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 134 E C 2.341 178.935 176.600 -0.011 0.000 0.988 134 E CA 1.125 57.509 56.400 -0.026 0.000 0.804 134 E CB -0.552 29.124 29.700 -0.039 0.000 0.745 134 E HN 0.657 nan 8.360 nan 0.000 0.458 135 G N 1.403 110.197 108.800 -0.009 0.000 2.469 135 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.220 135 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.220 135 G C 1.273 176.174 174.900 0.001 0.000 1.136 135 G CA 0.803 45.900 45.100 -0.004 0.000 0.759 135 G HN 0.332 nan 8.290 nan 0.000 0.562 136 A N 0.202 123.026 122.820 0.007 0.000 2.734 136 A HA 0.550 4.870 4.320 -0.000 0.000 0.279 136 A C 1.467 179.068 177.584 0.027 0.000 1.386 136 A CA 0.703 52.749 52.037 0.016 0.000 0.987 136 A CB -0.912 18.100 19.000 0.019 0.000 1.041 136 A HN 1.608 nan 8.150 nan 0.000 0.569 137 G N -0.664 108.145 108.800 0.015 0.000 2.370 137 G HA2 0.126 4.086 3.960 -0.000 0.000 0.293 137 G HA3 0.126 4.086 3.960 -0.000 0.000 0.293 137 G C 0.437 175.350 174.900 0.022 0.000 0.992 137 G CA 0.461 45.570 45.100 0.015 0.000 1.247 137 G HN 1.491 nan 8.290 nan 0.000 0.505 138 G N -1.002 107.806 108.800 0.013 0.000 2.730 138 G HA2 0.993 4.953 3.960 -0.000 0.000 0.289 138 G HA3 0.993 4.953 3.960 -0.000 0.000 0.289 138 G C -0.207 174.684 174.900 -0.014 0.000 1.341 138 G CA 0.371 45.480 45.100 0.016 0.000 0.932 138 G HN 1.625 nan 8.290 nan 0.000 0.481 139 S N -1.819 113.869 115.700 -0.021 0.000 2.599 139 S HA 0.788 5.258 4.470 -0.000 0.000 0.294 139 S C -1.327 173.207 174.600 -0.110 0.000 1.094 139 S CA -0.822 57.343 58.200 -0.059 0.000 0.931 139 S CB 2.124 65.302 63.200 -0.037 0.000 1.093 139 S HN 0.792 nan 8.310 nan 0.000 0.488 140 V N 1.390 121.183 119.914 -0.202 0.000 2.531 140 V HA 0.482 4.601 4.120 -0.000 0.000 0.301 140 V C -0.895 175.039 176.094 -0.267 0.000 1.034 140 V CA -0.448 61.605 62.300 -0.412 0.000 0.865 140 V CB 1.618 32.955 31.823 -0.810 0.000 0.995 140 V HN 1.000 nan 8.190 nan 0.000 0.424 141 E N 4.440 124.581 120.200 -0.097 0.000 2.145 141 E HA 0.355 4.705 4.350 -0.000 0.000 0.262 141 E C -1.155 175.560 176.600 0.191 0.000 0.883 141 E CA -0.892 55.530 56.400 0.037 0.000 0.748 141 E CB 2.239 31.975 29.700 0.061 0.000 1.140 141 E HN 0.364 nan 8.360 nan 0.000 0.417 142 L N 3.743 125.059 121.223 0.155 0.000 2.325 142 L HA 0.131 4.471 4.340 -0.000 0.000 0.284 142 L C 0.225 177.165 176.870 0.116 0.000 1.089 142 L CA 0.419 55.384 54.840 0.209 0.000 0.836 142 L CB 0.492 42.635 42.059 0.140 0.000 1.184 142 L HN 0.486 nan 8.230 nan 0.000 0.444 143 T N 3.177 117.795 114.554 0.107 0.000 2.595 143 T HA -0.073 4.277 4.350 -0.000 0.000 0.339 143 T C 1.032 175.754 174.700 0.037 0.000 1.059 143 T CA -0.069 62.067 62.100 0.060 0.000 1.035 143 T CB 0.295 69.188 68.868 0.042 0.000 1.003 143 T HN 0.570 nan 8.240 nan 0.000 0.540 144 D N -0.067 120.348 120.400 0.026 0.000 2.123 144 D HA -0.047 4.593 4.640 -0.000 0.000 0.200 144 D C 2.160 178.465 176.300 0.008 0.000 0.976 144 D CA 0.650 54.660 54.000 0.017 0.000 0.831 144 D CB -0.127 40.682 40.800 0.015 0.000 0.974 144 D HN 0.353 nan 8.370 nan 0.000 0.469 145 L N 0.996 122.224 121.223 0.008 0.000 2.046 145 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 145 L C 2.195 179.049 176.870 -0.028 0.000 1.077 145 L CA 1.653 56.492 54.840 -0.002 0.000 0.747 145 L CB -0.544 41.521 42.059 0.011 0.000 0.896 145 L HN 0.010 nan 8.230 nan 0.000 0.432 146 G N -0.584 108.202 108.800 -0.022 0.000 2.615 146 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.213 146 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.213 146 G C 0.810 175.694 174.900 -0.026 0.000 1.135 146 G CA 0.249 45.326 45.100 -0.038 0.000 0.772 146 G HN 0.567 nan 8.290 nan 0.000 0.542 147 E N 0.446 120.637 120.200 -0.016 0.000 2.424 147 E HA 0.104 4.454 4.350 -0.000 0.000 0.237 147 E C 0.223 176.810 176.600 -0.023 0.000 1.381 147 E CA -0.026 56.367 56.400 -0.011 0.000 1.587 147 E CB 0.076 29.776 29.700 -0.002 0.000 1.398 147 E HN 0.531 nan 8.360 nan 0.000 0.439 148 E N 1.043 121.216 120.200 -0.044 0.000 2.736 148 E HA 0.148 4.498 4.350 -0.000 0.000 0.208 148 E C -0.174 176.394 176.600 -0.052 0.000 0.996 148 E CA -0.139 56.230 56.400 -0.051 0.000 1.104 148 E CB 0.635 30.289 29.700 -0.077 0.000 1.111 148 E HN 0.007 nan 8.360 nan 0.000 0.455 149 R N 1.972 122.451 120.500 -0.035 0.000 2.335 149 R HA 0.327 4.667 4.340 -0.000 0.000 0.302 149 R C -0.545 175.747 176.300 -0.013 0.000 1.147 149 R CA 0.016 56.100 56.100 -0.027 0.000 1.111 149 R CB 0.956 31.244 30.300 -0.020 0.000 1.122 149 R HN 0.159 nan 8.270 nan 0.000 0.557 150 Q N 0.000 119.793 119.800 -0.012 0.000 2.315 150 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 150 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 150 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481