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 2otl_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 0.000 174.693 174.700 -0.012 0.000 1.109 1 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 1 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 2 S N 1.539 117.231 115.700 -0.012 0.000 2.707 2 S HA 0.541 5.011 4.470 -0.000 0.000 0.276 2 S C 1.353 175.941 174.600 -0.020 0.000 1.179 2 S CA -0.817 57.375 58.200 -0.013 0.000 0.992 2 S CB 1.648 64.842 63.200 -0.009 0.000 1.030 2 S HN 0.789 nan 8.310 nan 0.000 0.554 3 K N 0.755 121.143 120.400 -0.020 0.000 2.002 3 K HA -0.105 4.215 4.320 -0.000 0.000 0.209 3 K C 2.063 178.637 176.600 -0.043 0.000 1.048 3 K CA 1.392 57.661 56.287 -0.029 0.000 0.930 3 K CB -0.352 32.135 32.500 -0.021 0.000 0.714 3 K HN 0.614 nan 8.250 nan 0.000 0.438 4 K N 0.528 120.912 120.400 -0.028 0.000 2.074 4 K HA -0.208 4.112 4.320 -0.000 0.000 0.209 4 K C 2.075 178.649 176.600 -0.044 0.000 1.048 4 K CA 1.588 57.859 56.287 -0.028 0.000 0.926 4 K CB -0.101 32.401 32.500 0.004 0.000 0.713 4 K HN -0.064 nan 8.250 nan 0.000 0.444 5 K N 1.226 121.607 120.400 -0.031 0.000 2.360 5 K HA -0.083 4.237 4.320 -0.000 0.000 0.201 5 K C 1.345 177.918 176.600 -0.044 0.000 1.046 5 K CA 1.243 57.514 56.287 -0.028 0.000 0.945 5 K CB 0.097 32.587 32.500 -0.017 0.000 0.750 5 K HN 0.042 nan 8.250 nan 0.000 0.464 6 R N -0.544 119.918 120.500 -0.064 0.000 2.334 6 R HA 0.105 4.445 4.340 -0.000 0.000 0.216 6 R C 1.208 177.437 176.300 -0.119 0.000 0.905 6 R CA -0.034 56.024 56.100 -0.071 0.000 1.064 6 R CB 0.346 30.614 30.300 -0.055 0.000 1.046 6 R HN 0.162 nan 8.270 nan 0.000 0.508 7 Q N 0.571 120.249 119.800 -0.203 0.000 2.172 7 Q HA -0.006 4.333 4.340 -0.000 0.000 0.200 7 Q C 0.425 176.251 176.000 -0.289 0.000 0.964 7 Q CA 0.810 56.359 55.803 -0.423 0.000 0.855 7 Q CB 0.035 28.202 28.738 -0.953 0.000 0.918 7 Q HN 0.065 nan 8.270 nan 0.000 0.444 8 R N 0.666 121.101 120.500 -0.109 0.000 2.480 8 R HA 0.108 4.448 4.340 -0.000 0.000 0.303 8 R C 0.999 177.298 176.300 -0.000 0.000 0.985 8 R CA 1.090 57.194 56.100 0.007 0.000 1.051 8 R CB -0.366 29.946 30.300 0.019 0.000 0.935 8 R HN 0.526 nan 8.270 nan 0.000 0.410 9 G N 1.203 110.024 108.800 0.035 0.000 2.213 9 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.226 9 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.226 9 G C 0.827 175.739 174.900 0.019 0.000 0.992 9 G CA 0.457 45.570 45.100 0.021 0.000 0.632 9 G HN 0.604 nan 8.290 nan 0.000 0.511 10 S N -0.025 115.684 115.700 0.016 0.000 2.470 10 S HA 0.217 4.687 4.470 -0.000 0.000 0.225 10 S C 1.604 176.246 174.600 0.071 0.000 1.006 10 S CA 1.364 59.575 58.200 0.019 0.000 0.934 10 S CB 0.215 63.394 63.200 -0.034 0.000 0.778 10 S HN 1.724 nan 8.310 nan 0.000 0.517 11 R N 0.194 120.768 120.500 0.124 0.000 1.238 11 R HA -0.262 4.078 4.340 -0.000 0.000 0.031 11 R C 1.301 177.696 176.300 0.158 0.000 0.958 11 R CA 2.455 58.623 56.100 0.113 0.000 1.983 11 R CB -2.623 27.705 30.300 0.047 0.000 0.178 11 R HN 0.628 nan 8.270 nan 0.000 0.730 12 T N -2.090 112.551 114.554 0.146 0.000 3.107 12 T HA 0.158 4.508 4.350 -0.000 0.000 0.249 12 T C 0.535 175.364 174.700 0.215 0.000 1.096 12 T CA 0.717 62.903 62.100 0.143 0.000 1.012 12 T CB -0.376 68.553 68.868 0.102 0.000 0.977 12 T HN 0.631 nan 8.240 nan 0.000 0.527 13 H N 1.080 120.164 119.070 0.023 0.000 2.690 13 H HA -0.227 4.329 4.556 -0.000 0.000 0.309 13 H C 1.518 176.861 175.328 0.024 0.000 1.138 13 H CA 0.499 56.560 56.048 0.021 0.000 1.142 13 H CB -1.613 28.163 29.762 0.022 0.000 1.410 13 H HN 0.819 nan 8.280 nan 0.000 0.409 14 G N -1.501 107.357 108.800 0.097 0.000 2.179 14 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.260 14 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.260 14 G C 1.125 176.070 174.900 0.075 0.000 0.977 14 G CA 0.409 45.547 45.100 0.065 0.000 0.641 14 G HN 0.797 nan 8.290 nan 0.000 0.533 15 G N -0.315 108.540 108.800 0.092 0.000 2.985 15 G HA2 0.532 4.492 3.960 -0.000 0.000 0.209 15 G HA3 0.532 4.492 3.960 -0.000 0.000 0.209 15 G C 1.606 176.542 174.900 0.061 0.000 1.165 15 G CA 1.566 46.719 45.100 0.089 0.000 0.776 15 G HN 2.061 nan 8.290 nan 0.000 0.541 16 G N -0.070 108.762 108.800 0.054 0.000 2.498 16 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.251 16 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.251 16 G C 0.451 175.374 174.900 0.039 0.000 1.170 16 G CA 0.216 45.340 45.100 0.040 0.000 0.944 16 G HN 1.153 nan 8.290 nan 0.000 0.567 17 S N 1.082 116.796 115.700 0.023 0.000 2.563 17 S HA 0.130 4.600 4.470 -0.000 0.000 0.294 17 S C 1.765 176.381 174.600 0.027 0.000 1.279 17 S CA 0.972 59.193 58.200 0.035 0.000 1.069 17 S CB 0.181 63.377 63.200 -0.006 0.000 0.828 17 S HN 1.631 nan 8.310 nan 0.000 0.497 18 H N 4.409 123.464 119.070 -0.026 0.000 2.560 18 H HA 0.072 4.628 4.556 -0.000 0.000 0.283 18 H C 0.923 176.220 175.328 -0.051 0.000 1.028 18 H CA 1.242 57.271 56.048 -0.031 0.000 1.221 18 H CB -0.017 29.733 29.762 -0.020 0.000 1.363 18 H HN 0.670 nan 8.280 nan 0.000 0.594 19 K N 0.090 120.206 120.400 -0.473 0.000 2.444 19 K HA 0.018 4.337 4.320 -0.000 0.000 0.193 19 K C 1.174 177.589 176.600 -0.308 0.000 1.024 19 K CA -0.025 55.983 56.287 -0.465 0.000 1.077 19 K CB 0.403 32.716 32.500 -0.312 0.000 0.833 19 K HN 0.247 nan 8.250 nan 0.000 0.517 20 N N 1.461 119.990 118.700 -0.285 0.000 2.124 20 N HA -0.050 4.689 4.740 -0.000 0.000 0.189 20 N C 0.391 175.564 175.510 -0.561 0.000 1.050 20 N CA 0.923 53.703 53.050 -0.450 0.000 0.848 20 N CB -0.075 38.190 38.487 -0.370 0.000 1.027 20 N HN 0.001 nan 8.380 nan 0.000 0.435 21 R N 2.044 122.385 120.500 -0.265 0.000 3.641 21 R HA 0.116 4.456 4.340 -0.000 0.000 0.189 21 R C 0.783 177.058 176.300 -0.042 0.000 1.706 21 R CA 0.174 56.240 56.100 -0.057 0.000 1.311 21 R CB 0.194 30.518 30.300 0.039 0.000 1.330 21 R HN 0.248 nan 8.270 nan 0.000 0.727 22 R N -0.229 120.240 120.500 -0.052 0.000 1.888 22 R HA 0.335 4.674 4.340 -0.000 0.000 0.123 22 R C 1.184 177.498 176.300 0.023 0.000 1.949 22 R CA -0.142 55.942 56.100 -0.028 0.000 1.713 22 R CB -0.162 30.102 30.300 -0.060 0.000 1.367 22 R HN 0.417 nan 8.270 nan 0.000 0.489 23 G N -0.729 108.088 108.800 0.028 0.000 2.782 23 G HA2 0.366 4.326 3.960 -0.000 0.000 0.201 23 G HA3 0.366 4.326 3.960 -0.000 0.000 0.201 23 G C 0.496 175.435 174.900 0.065 0.000 1.374 23 G CA 0.155 45.279 45.100 0.039 0.000 1.039 23 G HN 0.449 nan 8.290 nan 0.000 0.576 24 A N -0.846 122.004 122.820 0.050 0.000 2.178 24 A HA 0.140 4.460 4.320 -0.000 0.000 0.218 24 A C 2.385 180.010 177.584 0.069 0.000 1.157 24 A CA 2.031 54.100 52.037 0.053 0.000 0.689 24 A CB -0.836 18.189 19.000 0.041 0.000 0.787 24 A HN 0.954 nan 8.150 nan 0.000 0.465 25 G N -1.385 107.457 108.800 0.069 0.000 2.422 25 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 25 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 25 G C 1.456 176.427 174.900 0.120 0.000 1.140 25 G CA 1.183 46.325 45.100 0.070 0.000 0.775 25 G HN 0.694 nan 8.290 nan 0.000 0.545 26 H N 0.924 119.999 119.070 0.009 0.000 2.521 26 H HA 0.134 4.689 4.556 -0.000 0.000 0.286 26 H C 2.262 177.604 175.328 0.022 0.000 1.034 26 H CA 0.745 56.799 56.048 0.009 0.000 1.278 26 H CB 0.105 29.866 29.762 -0.000 0.000 1.386 26 H HN 0.334 nan 8.280 nan 0.000 0.567 27 R N -1.324 119.193 120.500 0.028 0.000 2.397 27 R HA 0.230 4.570 4.340 -0.000 0.000 0.241 27 R C 0.950 177.279 176.300 0.049 0.000 0.914 27 R CA 0.442 56.526 56.100 -0.028 0.000 1.071 27 R CB 0.717 31.005 30.300 -0.020 0.000 1.116 27 R HN 0.322 nan 8.270 nan 0.000 0.524 28 G N 1.096 109.958 108.800 0.103 0.000 2.147 28 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.244 28 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.244 28 G C 0.351 175.400 174.900 0.247 0.000 1.005 28 G CA 0.098 45.320 45.100 0.204 0.000 0.713 28 G HN 0.779 nan 8.290 nan 0.000 0.515 29 G N -1.918 106.962 108.800 0.132 0.000 2.392 29 G HA2 0.384 4.344 3.960 -0.000 0.000 0.677 29 G HA3 0.384 4.344 3.960 -0.000 0.000 0.677 29 G C -0.573 174.366 174.900 0.065 0.000 1.334 29 G CA 0.031 45.195 45.100 0.107 0.000 0.961 29 G HN 0.919 nan 8.290 nan 0.000 0.616 30 R N 0.688 121.218 120.500 0.049 0.000 2.347 30 R HA 0.554 4.894 4.340 -0.000 0.000 0.304 30 R C 1.532 177.849 176.300 0.029 0.000 1.072 30 R CA 2.212 58.332 56.100 0.034 0.000 0.980 30 R CB 0.572 30.889 30.300 0.028 0.000 0.986 30 R HN 2.450 nan 8.270 nan 0.000 0.448 31 G N 3.250 112.065 108.800 0.024 0.000 2.565 31 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.295 31 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.295 31 G C 0.255 175.174 174.900 0.032 0.000 1.165 31 G CA 0.459 45.573 45.100 0.024 0.000 0.977 31 G HN 0.637 nan 8.290 nan 0.000 0.546 32 D N 2.407 122.827 120.400 0.033 0.000 2.336 32 D HA 0.540 5.180 4.640 -0.000 0.000 0.228 32 D C 1.279 177.566 176.300 -0.022 0.000 1.120 32 D CA 0.938 54.961 54.000 0.038 0.000 0.839 32 D CB -0.335 40.496 40.800 0.051 0.000 0.932 32 D HN 0.851 nan 8.370 nan 0.000 0.509 33 A N -0.179 122.638 122.820 -0.005 0.000 2.548 33 A HA 0.426 4.746 4.320 -0.000 0.000 0.247 33 A C 1.515 179.050 177.584 -0.082 0.000 1.067 33 A CA 0.636 52.671 52.037 -0.003 0.000 0.757 33 A CB -0.140 18.892 19.000 0.055 0.000 0.996 33 A HN 0.429 nan 8.150 nan 0.000 0.504 34 G N 2.486 111.228 108.800 -0.096 0.000 2.182 34 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.248 34 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.248 34 G C 0.626 175.330 174.900 -0.327 0.000 1.042 34 G CA 0.695 45.645 45.100 -0.251 0.000 0.775 34 G HN 1.532 nan 8.290 nan 0.000 0.501 35 R N -0.245 120.069 120.500 -0.310 0.000 2.341 35 R HA 0.217 4.557 4.340 -0.000 0.000 0.213 35 R C 1.167 177.264 176.300 -0.338 0.000 1.082 35 R CA 1.683 57.432 56.100 -0.585 0.000 1.017 35 R CB -0.075 29.779 30.300 -0.742 0.000 0.860 35 R HN 0.337 nan 8.270 nan 0.000 0.473 36 D N -1.249 119.065 120.400 -0.143 0.000 2.636 36 D HA 0.180 4.820 4.640 -0.000 0.000 0.270 36 D C 0.257 176.554 176.300 -0.005 0.000 1.430 36 D CA -0.132 53.844 54.000 -0.039 0.000 0.796 36 D CB 0.428 41.191 40.800 -0.061 0.000 1.117 36 D HN -0.038 nan 8.370 nan 0.000 0.480 37 K N -0.722 119.699 120.400 0.036 0.000 3.959 37 K HA 0.143 4.463 4.320 -0.000 0.000 0.251 37 K C 1.627 178.382 176.600 0.258 0.000 1.293 37 K CA 0.119 56.483 56.287 0.128 0.000 1.563 37 K CB -0.439 32.192 32.500 0.218 0.000 2.393 37 K HN 0.180 nan 8.250 nan 0.000 0.488 38 H N 0.801 119.964 119.070 0.154 0.000 2.512 38 H HA 0.205 4.761 4.556 -0.000 0.000 0.279 38 H C -0.041 175.426 175.328 0.231 0.000 0.999 38 H CA 0.650 56.813 56.048 0.191 0.000 1.283 38 H CB 0.255 30.087 29.762 0.115 0.000 1.421 38 H HN 0.293 nan 8.280 nan 0.000 0.554 39 E N 0.986 121.123 120.200 -0.104 0.000 2.815 39 E HA 0.110 4.460 4.350 -0.000 0.000 0.211 39 E C 0.419 177.063 176.600 0.073 0.000 1.004 39 E CA -0.484 55.913 56.400 -0.004 0.000 1.173 39 E CB -0.029 29.602 29.700 -0.114 0.000 1.163 39 E HN 0.426 nan 8.360 nan 0.000 0.449 40 F N 0.187 120.132 119.950 -0.008 0.000 2.216 40 F HA -0.085 4.442 4.527 -0.000 0.000 0.300 40 F C 1.115 176.952 175.800 0.061 0.000 1.085 40 F CA 0.482 58.438 58.000 -0.072 0.000 1.326 40 F CB -0.658 38.238 39.000 -0.174 0.000 1.027 40 F HN 0.025 nan 8.300 nan 0.000 0.497 41 H N 2.351 120.995 119.070 -0.710 0.000 3.115 41 H HA -0.055 4.501 4.556 -0.000 0.000 0.324 41 H C 0.292 175.532 175.328 -0.147 0.000 1.007 41 H CA 0.805 56.541 56.048 -0.520 0.000 1.385 41 H CB -0.235 29.192 29.762 -0.557 0.000 1.351 41 H HN 0.421 nan 8.280 nan 0.000 0.592 42 N N 0.527 119.234 118.700 0.012 0.000 2.725 42 N HA -0.216 4.524 4.740 -0.000 0.000 0.249 42 N C -1.070 174.374 175.510 -0.109 0.000 1.103 42 N CA 0.648 53.673 53.050 -0.041 0.000 0.707 42 N CB -1.336 37.100 38.487 -0.085 0.000 1.043 42 N HN 0.631 nan 8.380 nan 0.000 0.553 43 H N -0.197 118.879 119.070 0.010 0.000 2.572 43 H HA 0.344 4.900 4.556 -0.000 0.000 0.359 43 H C -0.261 175.085 175.328 0.030 0.000 1.134 43 H CA -0.752 55.306 56.048 0.017 0.000 1.187 43 H CB 1.122 30.900 29.762 0.027 0.000 1.597 43 H HN 0.092 nan 8.280 nan 0.000 0.524 44 E N 4.257 124.545 120.200 0.148 0.000 2.373 44 E HA 0.089 4.439 4.350 -0.000 0.000 0.267 44 E C -1.941 174.716 176.600 0.095 0.000 1.032 44 E CA -1.754 54.701 56.400 0.092 0.000 0.889 44 E CB 0.504 30.238 29.700 0.057 0.000 0.984 44 E HN 0.445 nan 8.360 nan 0.000 0.425 45 P HA -0.051 nan 4.420 nan 0.000 0.268 45 P C -0.220 177.098 177.300 0.030 0.000 1.208 45 P CA 0.218 63.346 63.100 0.046 0.000 0.777 45 P CB 0.608 32.328 31.700 0.033 0.000 0.875 46 L N 1.014 122.245 121.223 0.013 0.000 2.482 46 L HA 0.447 4.787 4.340 -0.000 0.000 0.273 46 L C 1.326 178.200 176.870 0.006 0.000 1.228 46 L CA 0.962 55.804 54.840 0.004 0.000 0.827 46 L CB -0.498 41.555 42.059 -0.010 0.000 1.099 46 L HN 0.863 nan 8.230 nan 0.000 0.494 47 G N 1.278 110.082 108.800 0.007 0.000 2.440 47 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.684 47 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.684 47 G C -1.413 173.495 174.900 0.013 0.000 1.309 47 G CA -0.953 44.152 45.100 0.009 0.000 0.931 47 G HN 0.486 nan 8.290 nan 0.000 0.612 48 K N -0.350 120.059 120.400 0.016 0.000 2.110 48 K HA 0.721 5.041 4.320 -0.000 0.000 0.263 48 K C -0.266 176.349 176.600 0.026 0.000 0.975 48 K CA -0.494 55.807 56.287 0.022 0.000 0.895 48 K CB 1.837 34.353 32.500 0.026 0.000 1.060 48 K HN 0.574 nan 8.250 nan 0.000 0.448 49 S N 1.159 116.877 115.700 0.029 0.000 2.736 49 S HA 0.590 5.060 4.470 -0.000 0.000 0.285 49 S C -0.222 174.404 174.600 0.042 0.000 1.163 49 S CA 0.304 58.524 58.200 0.033 0.000 1.025 49 S CB 0.660 63.871 63.200 0.020 0.000 1.030 49 S HN 0.966 nan 8.310 nan 0.000 0.486 50 G N 3.644 112.491 108.800 0.078 0.000 2.598 50 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.244 50 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.244 50 G C -0.641 174.385 174.900 0.210 0.000 1.302 50 G CA 0.346 45.525 45.100 0.131 0.000 0.903 50 G HN 1.923 nan 8.290 nan 0.000 0.575 51 F N -1.851 118.100 119.950 0.002 0.000 2.686 51 F HA 0.878 5.405 4.527 -0.000 0.000 0.311 51 F C -0.660 175.140 175.800 0.001 0.000 1.128 51 F CA -1.408 56.593 58.000 0.001 0.000 0.946 51 F CB 1.399 40.401 39.000 0.002 0.000 1.336 51 F HN 0.601 nan 8.300 nan 0.000 0.457 52 K N 1.952 122.316 120.400 -0.060 0.000 2.259 52 K HA 0.568 4.888 4.320 -0.000 0.000 0.249 52 K C -0.946 175.673 176.600 0.032 0.000 0.942 52 K CA -1.049 55.142 56.287 -0.159 0.000 0.816 52 K CB 2.435 34.898 32.500 -0.062 0.000 1.155 52 K HN 0.648 nan 8.250 nan 0.000 0.428 53 R N 2.123 122.604 120.500 -0.032 0.000 2.457 53 R HA 0.279 4.619 4.340 -0.000 0.000 0.284 53 R C -2.227 174.098 176.300 0.042 0.000 1.024 53 R CA -1.899 54.253 56.100 0.087 0.000 1.025 53 R CB 0.502 30.844 30.300 0.070 0.000 1.063 53 R HN 0.426 nan 8.270 nan 0.000 0.493 54 P HA -0.084 nan 4.420 nan 0.000 0.264 54 P C -0.236 177.072 177.300 0.014 0.000 1.193 54 P CA 0.316 63.435 63.100 0.031 0.000 0.763 54 P CB 0.684 32.404 31.700 0.034 0.000 0.810 55 Q N 2.759 122.561 119.800 0.003 0.000 2.156 55 Q HA -0.226 4.114 4.340 -0.000 0.000 0.211 55 Q C 1.570 177.567 176.000 -0.005 0.000 0.995 55 Q CA 2.074 57.873 55.803 -0.006 0.000 0.877 55 Q CB -0.411 28.322 28.738 -0.008 0.000 0.920 55 Q HN 0.633 nan 8.270 nan 0.000 0.416 56 K N -0.201 120.200 120.400 0.002 0.000 2.522 56 K HA 0.091 4.411 4.320 -0.000 0.000 0.194 56 K C 0.840 177.444 176.600 0.008 0.000 1.026 56 K CA 0.355 56.643 56.287 0.002 0.000 1.119 56 K CB 0.601 33.103 32.500 0.004 0.000 0.856 56 K HN -0.028 nan 8.250 nan 0.000 0.513 57 V N 0.611 120.531 119.914 0.011 0.000 3.502 57 V HA 0.040 4.160 4.120 -0.000 0.000 0.288 57 V C 0.217 176.319 176.094 0.015 0.000 1.461 57 V CA -0.116 62.195 62.300 0.019 0.000 1.029 57 V CB 0.280 32.121 31.823 0.031 0.000 0.843 57 V HN 0.321 nan 8.190 nan 0.000 0.438 58 Q N 1.054 120.855 119.800 0.001 0.000 2.259 58 Q HA 0.432 4.772 4.340 -0.000 0.000 0.249 58 Q C -0.528 175.458 176.000 -0.024 0.000 0.914 58 Q CA 0.082 55.878 55.803 -0.012 0.000 0.904 58 Q CB 1.486 30.208 28.738 -0.026 0.000 1.213 58 Q HN 0.487 nan 8.270 nan 0.000 0.428 59 E N 1.670 121.849 120.200 -0.034 0.000 2.171 59 E HA 0.182 4.532 4.350 -0.000 0.000 0.271 59 E C -1.108 175.411 176.600 -0.135 0.000 0.916 59 E CA -0.431 55.927 56.400 -0.070 0.000 0.774 59 E CB 1.753 31.432 29.700 -0.035 0.000 1.128 59 E HN 0.418 nan 8.360 nan 0.000 0.403 60 E N 2.386 122.480 120.200 -0.176 0.000 2.113 60 E HA 0.446 4.796 4.350 -0.000 0.000 0.273 60 E C -1.276 175.121 176.600 -0.338 0.000 0.924 60 E CA -0.647 55.633 56.400 -0.200 0.000 0.764 60 E CB 1.011 30.633 29.700 -0.132 0.000 1.104 60 E HN 0.556 nan 8.360 nan 0.000 0.406 61 A N 3.393 125.973 122.820 -0.401 0.000 2.327 61 A HA 0.621 4.941 4.320 -0.000 0.000 0.283 61 A C -0.191 177.239 177.584 -0.256 0.000 1.127 61 A CA -0.167 51.544 52.037 -0.544 0.000 0.810 61 A CB 1.029 19.741 19.000 -0.480 0.000 1.066 61 A HN 0.680 nan 8.150 nan 0.000 0.492 62 A N 2.521 125.223 122.820 -0.196 0.000 2.260 62 A HA 0.609 4.929 4.320 -0.000 0.000 0.312 62 A C 0.537 178.090 177.584 -0.052 0.000 1.321 62 A CA 0.127 52.108 52.037 -0.093 0.000 0.928 62 A CB -0.395 18.567 19.000 -0.064 0.000 1.158 62 A HN 1.311 nan 8.150 nan 0.000 0.542 63 T N 0.337 114.862 114.554 -0.047 0.000 2.918 63 T HA 0.759 5.109 4.350 -0.000 0.000 0.286 63 T C -0.336 174.345 174.700 -0.031 0.000 1.026 63 T CA -0.674 61.407 62.100 -0.031 0.000 1.031 63 T CB 1.359 70.214 68.868 -0.023 0.000 1.046 63 T HN 0.848 nan 8.240 nan 0.000 0.479 64 I N 0.813 121.364 120.570 -0.031 0.000 2.722 64 I HA 0.341 4.511 4.170 -0.000 0.000 0.292 64 I C -1.659 174.451 176.117 -0.012 0.000 1.267 64 I CA -0.786 60.500 61.300 -0.024 0.000 1.036 64 I CB 2.120 40.102 38.000 -0.029 0.000 1.281 64 I HN 0.663 nan 8.210 nan 0.000 0.423 65 D N 5.808 126.208 120.400 -0.001 0.000 2.264 65 D HA 0.176 4.816 4.640 -0.000 0.000 0.249 65 D C 1.377 177.690 176.300 0.022 0.000 1.070 65 D CA -0.134 53.874 54.000 0.013 0.000 0.912 65 D CB 2.397 43.205 40.800 0.012 0.000 1.193 65 D HN 0.473 nan 8.370 nan 0.000 0.427 66 V N 2.049 121.988 119.914 0.041 0.000 2.380 66 V HA -0.284 3.836 4.120 -0.000 0.000 0.251 66 V C 2.332 178.449 176.094 0.038 0.000 1.063 66 V CA 1.806 64.138 62.300 0.053 0.000 1.055 66 V CB -0.737 31.130 31.823 0.074 0.000 0.657 66 V HN 0.614 nan 8.190 nan 0.000 0.455 67 R N 0.731 121.250 120.500 0.031 0.000 2.119 67 R HA -0.288 4.052 4.340 -0.000 0.000 0.246 67 R C 2.449 178.756 176.300 0.012 0.000 1.146 67 R CA 2.386 58.501 56.100 0.024 0.000 0.962 67 R CB -0.480 29.831 30.300 0.018 0.000 0.863 67 R HN 0.797 nan 8.270 nan 0.000 0.442 68 E N 0.376 120.579 120.200 0.005 0.000 2.028 68 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 68 E C 2.101 178.689 176.600 -0.019 0.000 0.988 68 E CA 1.636 58.031 56.400 -0.008 0.000 0.799 68 E CB -0.126 29.568 29.700 -0.011 0.000 0.755 68 E HN 0.454 nan 8.360 nan 0.000 0.447 69 I N 1.121 121.683 120.570 -0.013 0.000 2.069 69 I HA -0.306 3.864 4.170 -0.000 0.000 0.237 69 I C 2.430 178.513 176.117 -0.056 0.000 1.053 69 I CA 1.883 63.167 61.300 -0.027 0.000 1.311 69 I CB -0.493 37.509 38.000 0.004 0.000 1.030 69 I HN 0.189 nan 8.210 nan 0.000 0.398 70 D N 0.712 121.103 120.400 -0.016 0.000 2.158 70 D HA -0.232 4.408 4.640 -0.000 0.000 0.197 70 D C 2.045 178.326 176.300 -0.032 0.000 0.995 70 D CA 1.424 55.424 54.000 0.000 0.000 0.846 70 D CB 0.033 40.888 40.800 0.093 0.000 0.941 70 D HN 0.339 nan 8.370 nan 0.000 0.456 71 E N -0.831 119.357 120.200 -0.020 0.000 2.347 71 E HA -0.055 4.294 4.350 -0.000 0.000 0.196 71 E C 0.638 177.196 176.600 -0.070 0.000 1.008 71 E CA 0.471 56.857 56.400 -0.022 0.000 0.852 71 E CB 0.110 29.804 29.700 -0.010 0.000 0.783 71 E HN 0.380 nan 8.360 nan 0.000 0.505 72 N N 0.283 118.918 118.700 -0.109 0.000 2.235 72 N HA -0.002 4.738 4.740 -0.000 0.000 0.231 72 N C 1.584 176.961 175.510 -0.222 0.000 1.177 72 N CA 0.234 53.205 53.050 -0.132 0.000 0.874 72 N CB 1.154 39.588 38.487 -0.089 0.000 1.097 72 N HN 0.044 nan 8.380 nan 0.000 0.518 73 V N -0.431 119.264 119.914 -0.367 0.000 2.332 73 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 73 V C 2.614 178.332 176.094 -0.628 0.000 1.055 73 V CA 2.360 64.284 62.300 -0.627 0.000 1.038 73 V CB -1.736 29.418 31.823 -1.115 0.000 0.651 73 V HN 0.304 nan 8.190 nan 0.000 0.450 74 T N -0.116 114.157 114.554 -0.468 0.000 2.737 74 T HA -0.075 4.275 4.350 -0.000 0.000 0.265 74 T C 1.954 176.565 174.700 -0.148 0.000 1.038 74 T CA 1.811 63.756 62.100 -0.259 0.000 1.144 74 T CB -0.845 67.945 68.868 -0.130 0.000 0.866 74 T HN 0.491 nan 8.240 nan 0.000 0.434 75 L N 0.383 121.527 121.223 -0.133 0.000 2.191 75 L HA 0.140 4.480 4.340 -0.000 0.000 0.212 75 L C 1.583 178.406 176.870 -0.077 0.000 1.103 75 L CA 0.789 55.580 54.840 -0.083 0.000 0.769 75 L CB -0.829 41.187 42.059 -0.072 0.000 0.908 75 L HN 0.266 nan 8.230 nan 0.000 0.438 76 L N 0.756 121.911 121.223 -0.112 0.000 2.727 76 L HA 0.165 4.505 4.340 -0.000 0.000 0.237 76 L C 1.838 178.678 176.870 -0.051 0.000 1.370 76 L CA -0.477 54.313 54.840 -0.083 0.000 1.248 76 L CB -0.040 41.956 42.059 -0.105 0.000 1.556 76 L HN 0.106 nan 8.230 nan 0.000 0.420 77 A N 0.737 123.540 122.820 -0.027 0.000 2.015 77 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 77 A C 2.376 179.971 177.584 0.018 0.000 1.163 77 A CA 1.418 53.460 52.037 0.008 0.000 0.646 77 A CB -0.093 18.913 19.000 0.010 0.000 0.806 77 A HN 0.566 nan 8.150 nan 0.000 0.448 78 A N -0.572 122.251 122.820 0.006 0.000 2.248 78 A HA 0.127 4.447 4.320 -0.000 0.000 0.210 78 A C 0.137 177.730 177.584 0.016 0.000 1.174 78 A CA 0.877 52.920 52.037 0.009 0.000 0.750 78 A CB -0.391 18.610 19.000 0.002 0.000 0.780 78 A HN 0.541 nan 8.150 nan 0.000 0.478 79 D N -0.472 119.941 120.400 0.022 0.000 2.299 79 D HA 0.432 5.072 4.640 -0.000 0.000 0.243 79 D C -0.983 175.356 176.300 0.065 0.000 0.982 79 D CA -0.641 53.380 54.000 0.035 0.000 0.924 79 D CB 0.782 41.597 40.800 0.025 0.000 1.238 79 D HN -0.000 nan 8.370 nan 0.000 0.484 80 D N 0.270 120.710 120.400 0.066 0.000 2.533 80 D HA 0.111 4.751 4.640 -0.000 0.000 0.236 80 D C -0.576 175.795 176.300 0.118 0.000 1.137 80 D CA 0.401 54.446 54.000 0.074 0.000 0.867 80 D CB 0.577 41.409 40.800 0.054 0.000 1.170 80 D HN -0.099 nan 8.370 nan 0.000 0.474 81 V N 1.321 121.283 119.914 0.080 0.000 2.513 81 V HA 0.821 4.941 4.120 -0.000 0.000 0.299 81 V C 0.538 176.600 176.094 -0.053 0.000 1.035 81 V CA -0.523 61.795 62.300 0.031 0.000 0.889 81 V CB 1.379 33.216 31.823 0.023 0.000 0.988 81 V HN 0.748 nan 8.190 nan 0.000 0.440 82 A N 3.045 125.781 122.820 -0.141 0.000 3.005 82 A HA 0.768 5.088 4.320 -0.000 0.000 0.282 82 A C 0.013 177.505 177.584 -0.153 0.000 1.218 82 A CA -0.434 51.538 52.037 -0.108 0.000 0.703 82 A CB 0.492 19.458 19.000 -0.056 0.000 1.387 82 A HN 0.922 nan 8.150 nan 0.000 0.592 90 R N 2.212 122.820 120.500 0.179 0.000 2.387 90 R HA 0.867 5.207 4.340 -0.000 0.000 0.314 90 R C -2.175 174.189 176.300 0.106 0.000 0.958 90 R CA -0.641 55.528 56.100 0.114 0.000 0.846 90 R CB 2.017 32.357 30.300 0.068 0.000 1.147 90 R HN 0.672 nan 8.270 nan 0.000 0.447 91 V N 3.871 123.842 119.914 0.095 0.000 2.733 91 V HA 0.236 4.356 4.120 -0.000 0.000 0.306 91 V C -1.506 174.630 176.094 0.071 0.000 1.084 91 V CA -0.806 61.536 62.300 0.071 0.000 0.905 91 V CB 2.173 34.027 31.823 0.051 0.000 1.010 91 V HN 0.811 nan 8.190 nan 0.000 0.424 92 D N 4.625 125.057 120.400 0.054 0.000 2.411 92 D HA 0.265 4.905 4.640 -0.000 0.000 0.225 92 D C 1.130 177.450 176.300 0.032 0.000 1.156 92 D CA 0.079 54.109 54.000 0.050 0.000 0.874 92 D CB 1.600 42.424 40.800 0.039 0.000 1.034 92 D HN 0.324 nan 8.370 nan 0.000 0.502 93 V N 5.062 124.993 119.914 0.029 0.000 2.363 93 V HA -0.330 3.790 4.120 -0.000 0.000 0.254 93 V C 2.437 178.524 176.094 -0.011 0.000 1.074 93 V CA 1.832 64.131 62.300 -0.003 0.000 1.069 93 V CB -0.534 31.261 31.823 -0.046 0.000 0.659 93 V HN 0.596 nan 8.190 nan 0.000 0.455 94 R N 0.176 120.673 120.500 -0.005 0.000 2.139 94 R HA -0.180 4.160 4.340 -0.000 0.000 0.243 94 R C 1.829 178.128 176.300 -0.002 0.000 1.145 94 R CA 1.777 57.875 56.100 -0.003 0.000 0.976 94 R CB -0.397 29.907 30.300 0.007 0.000 0.866 94 R HN 0.633 nan 8.270 nan 0.000 0.449 95 D N -0.385 120.016 120.400 0.002 0.000 2.349 95 D HA -0.021 4.619 4.640 -0.000 0.000 0.215 95 D C 1.474 177.771 176.300 -0.005 0.000 1.016 95 D CA 0.598 54.599 54.000 0.001 0.000 0.870 95 D CB 0.517 41.320 40.800 0.006 0.000 0.917 95 D HN 0.102 nan 8.370 nan 0.000 0.524 96 V N 0.551 120.460 119.914 -0.008 0.000 2.484 96 V HA -0.035 4.085 4.120 -0.000 0.000 0.236 96 V C 1.214 177.297 176.094 -0.017 0.000 1.062 96 V CA 0.304 62.596 62.300 -0.014 0.000 1.081 96 V CB -0.090 31.724 31.823 -0.015 0.000 0.751 96 V HN -0.096 nan 8.190 nan 0.000 0.484 97 V N 2.321 122.224 119.914 -0.020 0.000 2.557 97 V HA 0.006 4.126 4.120 -0.000 0.000 0.301 97 V C 0.467 176.549 176.094 -0.021 0.000 1.026 97 V CA 0.098 62.384 62.300 -0.023 0.000 1.137 97 V CB -0.516 31.291 31.823 -0.028 0.000 0.917 97 V HN 0.508 nan 8.190 nan 0.000 0.484 98 E N 3.252 123.439 120.200 -0.022 0.000 2.371 98 E HA 0.271 4.621 4.350 -0.000 0.000 0.257 98 E C 0.511 177.096 176.600 -0.024 0.000 1.134 98 E CA -0.203 56.184 56.400 -0.021 0.000 0.919 98 E CB 0.260 29.948 29.700 -0.020 0.000 1.025 98 E HN 0.794 nan 8.360 nan 0.000 0.438 99 E N -1.128 119.058 120.200 -0.023 0.000 3.170 99 E HA -0.320 4.030 4.350 -0.000 0.000 0.284 99 E C 0.560 177.141 176.600 -0.031 0.000 0.967 99 E CA 0.543 56.926 56.400 -0.028 0.000 0.919 99 E CB -1.640 28.040 29.700 -0.033 0.000 1.469 99 E HN 0.547 nan 8.360 nan 0.000 0.444 100 A N 0.401 123.206 122.820 -0.025 0.000 2.119 100 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 100 A C 1.727 179.300 177.584 -0.018 0.000 1.152 100 A CA 1.312 53.335 52.037 -0.023 0.000 0.708 100 A CB 0.031 19.021 19.000 -0.016 0.000 0.805 100 A HN 0.355 nan 8.150 nan 0.000 0.460 101 D N 1.171 121.561 120.400 -0.016 0.000 2.091 101 D HA -0.139 4.501 4.640 -0.000 0.000 0.199 101 D C 0.482 176.772 176.300 -0.016 0.000 0.980 101 D CA 1.420 55.413 54.000 -0.012 0.000 0.831 101 D CB -0.533 40.260 40.800 -0.011 0.000 0.987 101 D HN 0.688 nan 8.370 nan 0.000 0.460 102 D N 0.994 121.380 120.400 -0.023 0.000 2.323 102 D HA 0.196 4.836 4.640 -0.000 0.000 0.239 102 D C 0.250 176.524 176.300 -0.042 0.000 1.129 102 D CA -0.088 53.895 54.000 -0.028 0.000 0.865 102 D CB 0.222 41.006 40.800 -0.027 0.000 0.913 102 D HN -0.014 nan 8.370 nan 0.000 0.517 103 A N 0.329 123.120 122.820 -0.049 0.000 2.320 103 A HA 0.206 4.526 4.320 -0.000 0.000 0.334 103 A C 0.744 178.281 177.584 -0.078 0.000 1.147 103 A CA -0.658 51.329 52.037 -0.083 0.000 0.820 103 A CB 1.566 20.508 19.000 -0.096 0.000 1.218 103 A HN -0.103 nan 8.150 nan 0.000 0.482 104 D N -0.840 119.478 120.400 -0.137 0.000 2.269 104 D HA 0.038 4.678 4.640 -0.000 0.000 0.208 104 D C -0.454 175.861 176.300 0.025 0.000 0.963 104 D CA 1.859 55.807 54.000 -0.087 0.000 0.864 104 D CB 0.074 40.797 40.800 -0.128 0.000 0.936 104 D HN 0.567 nan 8.370 nan 0.000 0.505 105 Y N -3.643 116.641 120.300 -0.026 0.000 2.765 105 Y HA 0.351 4.901 4.550 -0.000 0.000 0.350 105 Y C -1.771 174.097 175.900 -0.052 0.000 1.196 105 Y CA -1.458 56.621 58.100 -0.035 0.000 1.119 105 Y CB 0.567 39.009 38.460 -0.031 0.000 1.368 105 Y HN -0.354 nan 8.280 nan 0.000 0.463 106 V N 2.637 122.711 119.914 0.267 0.000 2.347 106 V HA 0.515 4.635 4.120 -0.000 0.000 0.280 106 V C -0.297 175.846 176.094 0.082 0.000 1.021 106 V CA -0.731 61.634 62.300 0.109 0.000 0.847 106 V CB 1.094 32.919 31.823 0.003 0.000 0.990 106 V HN 0.739 nan 8.190 nan 0.000 0.444 107 K N 3.829 124.274 120.400 0.074 0.000 2.221 107 K HA 0.749 5.068 4.320 -0.000 0.000 0.258 107 K C -1.357 175.161 176.600 -0.137 0.000 0.944 107 K CA -0.550 55.719 56.287 -0.030 0.000 0.823 107 K CB 2.113 34.702 32.500 0.149 0.000 1.113 107 K HN 0.465 nan 8.250 nan 0.000 0.431 108 V N 5.635 125.377 119.914 -0.286 0.000 2.435 108 V HA 0.401 4.521 4.120 -0.000 0.000 0.290 108 V C -0.193 175.879 176.094 -0.036 0.000 1.030 108 V CA -0.807 61.378 62.300 -0.193 0.000 0.881 108 V CB 1.287 32.922 31.823 -0.314 0.000 0.983 108 V HN 0.696 nan 8.190 nan 0.000 0.445 109 L N 3.070 124.299 121.223 0.009 0.000 2.330 109 L HA 0.664 5.003 4.340 -0.000 0.000 0.271 109 L C 1.033 177.939 176.870 0.060 0.000 1.013 109 L CA -0.593 54.271 54.840 0.040 0.000 0.816 109 L CB 1.667 43.740 42.059 0.024 0.000 1.287 109 L HN 0.749 nan 8.230 nan 0.000 0.435 110 G N 1.162 110.000 108.800 0.063 0.000 3.939 110 G HA2 0.502 4.462 3.960 -0.000 0.000 0.268 110 G HA3 0.502 4.462 3.960 -0.000 0.000 0.268 110 G C -0.075 174.851 174.900 0.043 0.000 1.172 110 G CA -0.049 45.087 45.100 0.061 0.000 1.614 110 G HN 0.603 nan 8.290 nan 0.000 0.639 111 A N 0.270 123.112 122.820 0.036 0.000 2.317 111 A HA 0.963 5.283 4.320 -0.000 0.000 0.327 111 A C 0.818 178.418 177.584 0.027 0.000 1.178 111 A CA 0.256 52.309 52.037 0.026 0.000 0.817 111 A CB 0.927 19.939 19.000 0.020 0.000 1.189 111 A HN 1.971 nan 8.150 nan 0.000 0.489 112 G N 1.222 110.036 108.800 0.023 0.000 2.548 112 G HA2 0.014 3.974 3.960 -0.000 0.000 0.208 112 G HA3 0.014 3.974 3.960 -0.000 0.000 0.208 112 G C -0.565 174.351 174.900 0.027 0.000 1.308 112 G CA -0.066 45.048 45.100 0.023 0.000 0.924 112 G HN 1.025 nan 8.290 nan 0.000 0.540 113 Q N -1.658 118.159 119.800 0.028 0.000 2.378 113 Q HA 0.722 5.061 4.340 -0.000 0.000 0.276 113 Q C -0.669 175.357 176.000 0.044 0.000 1.083 113 Q CA -0.969 54.852 55.803 0.030 0.000 0.856 113 Q CB 2.736 31.485 28.738 0.020 0.000 1.383 113 Q HN 0.836 nan 8.270 nan 0.000 0.458 114 V N 1.254 121.195 119.914 0.045 0.000 2.398 114 V HA 0.347 4.467 4.120 -0.000 0.000 0.282 114 V C -0.281 175.841 176.094 0.047 0.000 1.014 114 V CA -0.655 61.688 62.300 0.072 0.000 0.838 114 V CB 1.025 32.894 31.823 0.076 0.000 1.018 114 V HN 0.681 nan 8.190 nan 0.000 0.432 115 R N 2.436 122.954 120.500 0.030 0.000 2.568 115 R HA 0.384 4.724 4.340 -0.000 0.000 0.288 115 R C -0.135 175.937 176.300 -0.379 0.000 1.077 115 R CA -0.050 55.963 56.100 -0.145 0.000 1.102 115 R CB 0.062 30.242 30.300 -0.199 0.000 1.278 115 R HN 0.707 nan 8.270 nan 0.000 0.560 116 H N 0.307 119.425 119.070 0.080 0.000 3.012 116 H HA 0.073 4.629 4.556 -0.000 0.000 0.367 116 H C -0.706 174.697 175.328 0.125 0.000 1.211 116 H CA -0.951 55.180 56.048 0.138 0.000 1.139 116 H CB 1.734 31.623 29.762 0.211 0.000 1.838 116 H HN 0.226 nan 8.280 nan 0.000 0.550 117 E N 2.804 123.155 120.200 0.251 0.000 1.858 117 E HA 0.288 4.638 4.350 -0.000 0.000 0.267 117 E C -0.604 176.104 176.600 0.179 0.000 1.215 117 E CA -0.164 56.322 56.400 0.143 0.000 0.952 117 E CB 0.106 29.846 29.700 0.066 0.000 1.058 117 E HN 0.244 nan 8.360 nan 0.000 0.407 118 L N 2.953 124.273 121.223 0.163 0.000 2.322 118 L HA 0.365 4.705 4.340 -0.000 0.000 0.279 118 L C -0.025 176.902 176.870 0.095 0.000 1.036 118 L CA -0.781 54.154 54.840 0.157 0.000 0.807 118 L CB 1.966 44.117 42.059 0.154 0.000 1.226 118 L HN 0.447 nan 8.230 nan 0.000 0.433 119 T N 4.329 118.941 114.554 0.096 0.000 2.912 119 T HA 0.518 4.868 4.350 -0.000 0.000 0.326 119 T C -0.273 174.481 174.700 0.091 0.000 1.080 119 T CA -0.375 61.763 62.100 0.063 0.000 1.000 119 T CB 0.287 69.183 68.868 0.047 0.000 1.008 119 T HN 0.246 nan 8.240 nan 0.000 0.473 120 L N 4.173 125.461 121.223 0.109 0.000 2.309 120 L HA 0.656 4.995 4.340 -0.000 0.000 0.282 120 L C -0.252 176.789 176.870 0.286 0.000 1.036 120 L CA -1.003 53.963 54.840 0.210 0.000 0.806 120 L CB 1.500 43.764 42.059 0.342 0.000 1.220 120 L HN 0.471 nan 8.230 nan 0.000 0.429 121 I N 2.749 123.467 120.570 0.247 0.000 2.382 121 I HA 0.748 4.918 4.170 -0.000 0.000 0.286 121 I C -0.089 176.140 176.117 0.187 0.000 1.002 121 I CA -0.251 61.188 61.300 0.232 0.000 1.135 121 I CB 1.700 39.772 38.000 0.121 0.000 1.288 121 I HN 0.720 nan 8.210 nan 0.000 0.448 122 A N 4.403 127.348 122.820 0.209 0.000 2.609 122 A HA 0.452 4.772 4.320 -0.000 0.000 0.291 122 A C -0.129 177.423 177.584 -0.053 0.000 1.096 122 A CA -0.602 51.376 52.037 -0.098 0.000 0.684 122 A CB 1.394 20.036 19.000 -0.596 0.000 1.282 122 A HN 0.653 nan 8.150 nan 0.000 0.412 123 D N -0.019 120.317 120.400 -0.108 0.000 2.224 123 D HA 0.032 4.672 4.640 -0.000 0.000 0.205 123 D C -0.410 175.783 176.300 -0.178 0.000 0.965 123 D CA 1.583 55.526 54.000 -0.094 0.000 0.852 123 D CB 0.389 41.151 40.800 -0.062 0.000 0.947 123 D HN 0.519 nan 8.370 nan 0.000 0.494 124 D N -1.714 118.522 120.400 -0.274 0.000 2.661 124 D HA 0.414 5.054 4.640 -0.000 0.000 0.228 124 D C -1.579 174.493 176.300 -0.380 0.000 1.210 124 D CA -0.567 53.294 54.000 -0.232 0.000 0.826 124 D CB 1.609 42.230 40.800 -0.297 0.000 1.542 124 D HN -0.267 nan 8.370 nan 0.000 0.447 125 F N 0.367 120.300 119.950 -0.027 0.000 2.619 125 F HA 0.365 4.892 4.527 -0.000 0.000 0.308 125 F C 0.441 176.241 175.800 -0.000 0.000 1.097 125 F CA -0.773 57.225 58.000 -0.003 0.000 0.953 125 F CB 2.063 41.060 39.000 -0.004 0.000 1.287 125 F HN 0.186 nan 8.300 nan 0.000 0.446 126 S N 0.339 116.160 115.700 0.202 0.000 2.632 126 S HA 0.238 4.708 4.470 -0.000 0.000 0.271 126 S C 0.938 175.606 174.600 0.113 0.000 1.260 126 S CA -0.516 57.757 58.200 0.120 0.000 1.010 126 S CB 1.612 64.863 63.200 0.085 0.000 0.965 126 S HN 0.881 nan 8.310 nan 0.000 0.534 127 E N 1.747 121.990 120.200 0.071 0.000 2.130 127 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 127 E C 1.896 178.523 176.600 0.045 0.000 0.998 127 E CA 1.428 57.856 56.400 0.048 0.000 0.806 127 E CB -0.926 28.794 29.700 0.033 0.000 0.738 127 E HN 0.920 nan 8.360 nan 0.000 0.459 128 G N 0.302 109.132 108.800 0.051 0.000 2.422 128 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.218 128 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.218 128 G C 1.595 176.532 174.900 0.061 0.000 1.140 128 G CA 0.723 45.851 45.100 0.047 0.000 0.775 128 G HN 0.400 nan 8.290 nan 0.000 0.545 129 A N 0.787 123.665 122.820 0.096 0.000 1.898 129 A HA 0.066 4.386 4.320 -0.000 0.000 0.216 129 A C 2.409 180.049 177.584 0.094 0.000 1.181 129 A CA 1.419 53.539 52.037 0.139 0.000 0.620 129 A CB -0.342 18.813 19.000 0.258 0.000 0.819 129 A HN 0.321 nan 8.150 nan 0.000 0.442 130 R N -0.305 120.224 120.500 0.049 0.000 2.088 130 R HA -0.148 4.192 4.340 -0.000 0.000 0.232 130 R C 2.215 178.497 176.300 -0.029 0.000 1.136 130 R CA 1.728 57.795 56.100 -0.054 0.000 0.926 130 R CB -0.528 29.731 30.300 -0.068 0.000 0.837 130 R HN 0.675 nan 8.270 nan 0.000 0.429 131 E N 0.747 120.944 120.200 -0.006 0.000 2.055 131 E HA -0.279 4.071 4.350 -0.000 0.000 0.209 131 E C 2.044 178.646 176.600 0.004 0.000 1.036 131 E CA 1.735 58.134 56.400 -0.002 0.000 0.849 131 E CB -0.140 29.564 29.700 0.007 0.000 0.767 131 E HN 0.282 nan 8.360 nan 0.000 0.461 132 K N 0.321 120.731 120.400 0.018 0.000 2.074 132 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 132 K C 2.215 178.830 176.600 0.025 0.000 1.048 132 K CA 1.420 57.722 56.287 0.025 0.000 0.926 132 K CB -0.146 32.376 32.500 0.038 0.000 0.713 132 K HN 0.012 nan 8.250 nan 0.000 0.444 133 V N 1.425 121.352 119.914 0.023 0.000 2.358 133 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 133 V C 1.914 178.010 176.094 0.003 0.000 1.047 133 V CA 1.735 64.048 62.300 0.021 0.000 1.035 133 V CB -0.382 31.445 31.823 0.006 0.000 0.658 133 V HN 0.326 nan 8.190 nan 0.000 0.452 134 E N 0.493 120.682 120.200 -0.017 0.000 2.106 134 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 134 E C 2.234 178.829 176.600 -0.008 0.000 0.984 134 E CA 1.042 57.430 56.400 -0.021 0.000 0.806 134 E CB -0.439 29.241 29.700 -0.034 0.000 0.750 134 E HN 0.630 nan 8.360 nan 0.000 0.458 135 G N 0.457 109.256 108.800 -0.002 0.000 2.625 135 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.214 135 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.214 135 G C 1.043 175.946 174.900 0.005 0.000 1.132 135 G CA 0.634 45.735 45.100 0.001 0.000 0.782 135 G HN 0.272 nan 8.290 nan 0.000 0.538 136 A N -0.530 122.297 122.820 0.011 0.000 2.606 136 A HA 0.575 4.895 4.320 -0.000 0.000 0.290 136 A C 1.393 178.989 177.584 0.021 0.000 1.174 136 A CA 0.716 52.764 52.037 0.018 0.000 0.958 136 A CB -0.207 18.813 19.000 0.034 0.000 1.194 136 A HN 1.454 nan 8.150 nan 0.000 0.526 137 G N -0.605 108.201 108.800 0.010 0.000 2.324 137 G HA2 0.162 4.122 3.960 -0.000 0.000 0.292 137 G HA3 0.162 4.122 3.960 -0.000 0.000 0.292 137 G C 0.445 175.352 174.900 0.011 0.000 1.079 137 G CA 0.418 45.522 45.100 0.006 0.000 1.026 137 G HN 1.485 nan 8.290 nan 0.000 0.506 138 G N -1.071 107.733 108.800 0.006 0.000 2.714 138 G HA2 0.987 4.947 3.960 -0.000 0.000 0.292 138 G HA3 0.987 4.947 3.960 -0.000 0.000 0.292 138 G C -0.183 174.701 174.900 -0.026 0.000 1.308 138 G CA 0.341 45.444 45.100 0.006 0.000 0.964 138 G HN 1.678 nan 8.290 nan 0.000 0.484 139 S N -1.597 114.081 115.700 -0.036 0.000 2.542 139 S HA 0.710 5.180 4.470 -0.000 0.000 0.293 139 S C -1.243 173.275 174.600 -0.136 0.000 1.089 139 S CA -0.756 57.398 58.200 -0.077 0.000 0.961 139 S CB 2.117 65.287 63.200 -0.051 0.000 1.062 139 S HN 0.692 nan 8.310 nan 0.000 0.483 140 V N 2.200 121.967 119.914 -0.246 0.000 2.350 140 V HA 0.420 4.540 4.120 -0.000 0.000 0.285 140 V C -0.501 175.405 176.094 -0.313 0.000 1.014 140 V CA -0.407 61.592 62.300 -0.502 0.000 0.831 140 V CB 1.099 32.374 31.823 -0.914 0.000 1.000 140 V HN 0.978 nan 8.190 nan 0.000 0.433 141 E N 4.274 124.398 120.200 -0.127 0.000 2.109 141 E HA 0.365 4.715 4.350 -0.000 0.000 0.278 141 E C -0.940 175.739 176.600 0.132 0.000 0.954 141 E CA -0.822 55.580 56.400 0.003 0.000 0.779 141 E CB 1.925 31.645 29.700 0.033 0.000 1.093 141 E HN 0.356 nan 8.360 nan 0.000 0.401 142 L N 3.336 124.617 121.223 0.097 0.000 2.331 142 L HA 0.149 4.489 4.340 -0.000 0.000 0.278 142 L C 0.247 177.170 176.870 0.087 0.000 1.106 142 L CA 0.384 55.311 54.840 0.143 0.000 0.824 142 L CB 1.059 43.170 42.059 0.087 0.000 1.142 142 L HN 0.486 nan 8.230 nan 0.000 0.443 143 T N 2.955 117.559 114.554 0.083 0.000 2.748 143 T HA 0.015 4.365 4.350 -0.000 0.000 0.304 143 T C 1.030 175.746 174.700 0.027 0.000 1.041 143 T CA -0.375 61.754 62.100 0.047 0.000 1.033 143 T CB 0.337 69.226 68.868 0.035 0.000 0.995 143 T HN 0.564 nan 8.240 nan 0.000 0.536 144 D N 0.175 120.587 120.400 0.021 0.000 2.178 144 D HA -0.078 4.562 4.640 -0.000 0.000 0.201 144 D C 2.040 178.345 176.300 0.008 0.000 0.980 144 D CA 0.698 54.707 54.000 0.014 0.000 0.842 144 D CB 0.022 40.830 40.800 0.014 0.000 0.948 144 D HN 0.335 nan 8.370 nan 0.000 0.472 145 L N 0.846 122.074 121.223 0.009 0.000 2.109 145 L HA -0.015 4.325 4.340 -0.000 0.000 0.207 145 L C 2.256 179.113 176.870 -0.023 0.000 1.086 145 L CA 1.230 56.071 54.840 0.002 0.000 0.760 145 L CB -0.313 41.755 42.059 0.014 0.000 0.910 145 L HN -0.016 nan 8.230 nan 0.000 0.437 146 G N -0.929 107.858 108.800 -0.022 0.000 2.625 146 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.214 146 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.214 146 G C 1.015 175.901 174.900 -0.023 0.000 1.132 146 G CA 0.126 45.204 45.100 -0.037 0.000 0.782 146 G HN 0.500 nan 8.290 nan 0.000 0.538 147 E N 0.236 120.429 120.200 -0.011 0.000 2.438 147 E HA 0.026 4.375 4.350 -0.000 0.000 0.192 147 E C 1.244 177.837 176.600 -0.013 0.000 1.110 147 E CA -0.063 56.332 56.400 -0.007 0.000 0.893 147 E CB 0.110 29.810 29.700 -0.000 0.000 0.990 147 E HN 0.588 nan 8.360 nan 0.000 0.490 148 E N 0.594 120.778 120.200 -0.027 0.000 2.489 148 E HA 0.021 4.371 4.350 -0.000 0.000 0.193 148 E C 0.336 176.920 176.600 -0.026 0.000 1.057 148 E CA -0.063 56.321 56.400 -0.027 0.000 0.866 148 E CB 0.263 29.938 29.700 -0.040 0.000 0.916 148 E HN 0.071 nan 8.360 nan 0.000 0.500 149 R N 2.142 122.626 120.500 -0.027 0.000 3.641 149 R HA 0.093 4.433 4.340 -0.000 0.000 0.189 149 R C 0.041 176.336 176.300 -0.009 0.000 1.706 149 R CA 0.385 56.474 56.100 -0.019 0.000 1.311 149 R CB -0.240 30.051 30.300 -0.015 0.000 1.330 149 R HN 0.174 nan 8.270 nan 0.000 0.727 150 Q N 0.000 119.796 119.800 -0.006 0.000 2.315 150 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 150 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 150 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481