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 1uh1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GKAFDDGAFT GIREINLSYN KETAIGDFQV VYDLNGSPYV GQNHKSFITG DATA SEQUENCE FTPVKISLDF PSEYIMEVSG YTGNVSGYVV VRSLTFKTNK KTYGPYGVTS DATA SEQUENCE GTPFNLPIEN GLIVGFKGSI GYWLDYFSMY LSL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.950 174.900 0.084 0.000 0.946 1 G CA 0.000 45.058 45.100 -0.070 0.000 0.502 2 K N 0.404 120.877 120.400 0.121 0.000 2.276 2 K HA 0.651 4.971 4.320 -0.001 0.000 0.285 2 K C 0.538 177.214 176.600 0.125 0.000 1.062 2 K CA -0.167 56.236 56.287 0.194 0.000 0.918 2 K CB 0.911 33.593 32.500 0.303 0.000 1.055 2 K HN 0.807 nan 8.250 nan 0.000 0.477 3 A N 4.062 126.945 122.820 0.104 0.000 2.386 3 A HA 0.468 4.788 4.320 -0.001 0.000 0.248 3 A C -0.553 177.108 177.584 0.128 0.000 1.082 3 A CA -0.354 51.712 52.037 0.047 0.000 0.789 3 A CB -0.097 18.935 19.000 0.052 0.000 1.025 3 A HN 0.740 nan 8.150 nan 0.000 0.490 4 F N -1.081 118.824 119.950 -0.074 0.000 2.645 4 F HA 0.752 5.279 4.527 -0.001 0.000 0.310 4 F C -1.145 174.653 175.800 -0.003 0.000 1.102 4 F CA -1.291 56.638 58.000 -0.118 0.000 0.952 4 F CB 1.862 40.504 39.000 -0.596 0.000 1.326 4 F HN 0.458 nan 8.300 nan 0.000 0.456 5 D N 1.189 121.720 120.400 0.218 0.000 2.365 5 D HA 0.250 4.889 4.640 -0.001 0.000 0.235 5 D C -0.554 175.958 176.300 0.353 0.000 1.368 5 D CA -0.259 53.876 54.000 0.225 0.000 1.001 5 D CB 0.995 41.889 40.800 0.157 0.000 1.364 5 D HN 0.535 nan 8.370 nan 0.000 0.577 6 D N 2.588 123.278 120.400 0.483 0.000 2.269 6 D HA 0.190 4.830 4.640 -0.001 0.000 0.208 6 D C 1.391 177.800 176.300 0.181 0.000 0.963 6 D CA 1.452 55.711 54.000 0.431 0.000 0.864 6 D CB 0.096 41.240 40.800 0.574 0.000 0.936 6 D HN 0.706 nan 8.370 nan 0.000 0.505 7 G N 0.245 109.004 108.800 -0.069 0.000 2.615 7 G HA2 0.081 4.041 3.960 -0.001 0.000 0.218 7 G HA3 0.081 4.041 3.960 -0.001 0.000 0.218 7 G C -0.488 173.835 174.900 -0.962 0.000 1.339 7 G CA -0.276 44.528 45.100 -0.494 0.000 0.884 7 G HN 0.542 nan 8.290 nan 0.000 0.559 8 A N -0.931 121.316 122.820 -0.955 0.000 2.337 8 A HA 0.995 5.315 4.320 -0.001 0.000 0.331 8 A C -0.645 176.383 177.584 -0.926 0.000 1.137 8 A CA -0.232 51.358 52.037 -0.746 0.000 0.807 8 A CB 1.139 19.860 19.000 -0.465 0.000 1.250 8 A HN 1.389 nan 8.150 nan 0.000 0.468 9 F N -1.042 118.700 119.950 -0.347 0.000 2.922 9 F HA 0.476 5.002 4.527 -0.001 0.000 0.345 9 F C 1.555 177.298 175.800 -0.095 0.000 1.209 9 F CA -0.198 57.650 58.000 -0.253 0.000 1.018 9 F CB 0.942 39.764 39.000 -0.298 0.000 1.472 9 F HN 0.453 nan 8.300 nan 0.000 0.521 10 T N -0.402 114.260 114.554 0.180 0.000 3.043 10 T HA 0.453 4.803 4.350 -0.001 0.000 0.263 10 T C 0.445 175.260 174.700 0.192 0.000 1.094 10 T CA 0.977 63.163 62.100 0.142 0.000 1.127 10 T CB -0.083 68.870 68.868 0.142 0.000 0.905 10 T HN 0.864 nan 8.240 nan 0.000 0.490 11 G N 0.119 109.037 108.800 0.197 0.000 2.321 11 G HA2 0.507 4.467 3.960 -0.001 0.000 0.296 11 G HA3 0.507 4.467 3.960 -0.001 0.000 0.296 11 G C -2.144 172.807 174.900 0.085 0.000 1.287 11 G CA -1.045 44.171 45.100 0.193 0.000 0.846 11 G HN 0.204 nan 8.290 nan 0.000 0.508 12 I N 0.321 120.918 120.570 0.045 0.000 2.433 12 I HA 0.473 4.642 4.170 -0.001 0.000 0.292 12 I C 0.990 176.999 176.117 -0.180 0.000 1.001 12 I CA -0.752 60.497 61.300 -0.085 0.000 1.119 12 I CB 2.465 40.467 38.000 0.004 0.000 1.289 12 I HN 0.603 nan 8.210 nan 0.000 0.438 13 R N 2.550 122.868 120.500 -0.303 0.000 2.164 13 R HA 0.254 4.594 4.340 -0.001 0.000 0.198 13 R C 0.185 176.368 176.300 -0.195 0.000 1.028 13 R CA 0.311 56.261 56.100 -0.250 0.000 1.083 13 R CB 0.718 30.830 30.300 -0.313 0.000 1.026 13 R HN 0.612 nan 8.270 nan 0.000 0.514 14 E N 0.320 120.353 120.200 -0.279 0.000 2.366 14 E HA 0.380 4.730 4.350 -0.001 0.000 0.278 14 E C -1.547 174.805 176.600 -0.413 0.000 0.923 14 E CA -0.511 55.709 56.400 -0.301 0.000 0.761 14 E CB 1.914 31.467 29.700 -0.245 0.000 1.231 14 E HN -0.037 nan 8.360 nan 0.000 0.443 15 I N 3.045 123.342 120.570 -0.455 0.000 2.498 15 I HA 0.374 4.544 4.170 -0.001 0.000 0.290 15 I C -0.850 174.963 176.117 -0.507 0.000 1.032 15 I CA -0.928 60.019 61.300 -0.588 0.000 1.073 15 I CB 1.881 39.451 38.000 -0.717 0.000 1.251 15 I HN 0.342 nan 8.210 nan 0.000 0.426 16 N N 7.602 125.972 118.700 -0.549 0.000 2.483 16 N HA 0.561 5.300 4.740 -0.001 0.000 0.267 16 N C -1.237 174.021 175.510 -0.420 0.000 0.998 16 N CA -0.454 52.351 53.050 -0.409 0.000 0.918 16 N CB 2.339 40.626 38.487 -0.333 0.000 1.215 16 N HN 0.371 nan 8.380 nan 0.000 0.500 17 L N -0.473 120.571 121.223 -0.297 0.000 2.303 17 L HA 0.865 5.204 4.340 -0.001 0.000 0.256 17 L C 0.111 176.933 176.870 -0.081 0.000 1.034 17 L CA -0.924 53.815 54.840 -0.169 0.000 0.832 17 L CB 1.551 43.592 42.059 -0.029 0.000 1.403 17 L HN 0.369 nan 8.230 nan 0.000 0.419 18 S N -0.580 115.105 115.700 -0.023 0.000 2.599 18 S HA 0.937 5.406 4.470 -0.001 0.000 0.287 18 S C -1.105 173.599 174.600 0.174 0.000 1.105 18 S CA -0.431 57.801 58.200 0.053 0.000 0.899 18 S CB 1.678 64.866 63.200 -0.021 0.000 1.100 18 S HN 1.330 nan 8.310 nan 0.000 0.482 19 Y N -0.921 119.482 120.300 0.172 0.000 2.744 19 Y HA 0.681 5.231 4.550 -0.001 0.000 0.330 19 Y C -1.400 174.781 175.900 0.469 0.000 1.263 19 Y CA -1.170 57.118 58.100 0.313 0.000 1.065 19 Y CB 1.005 39.590 38.460 0.207 0.000 1.306 19 Y HN 0.832 nan 8.280 nan 0.000 0.459 20 N N 0.985 119.933 118.700 0.414 0.000 2.430 20 N HA 0.201 4.941 4.740 -0.001 0.000 0.290 20 N C -0.598 175.067 175.510 0.258 0.000 1.063 20 N CA -0.664 52.487 53.050 0.168 0.000 0.883 20 N CB 1.848 40.419 38.487 0.141 0.000 1.465 20 N HN 0.919 nan 8.380 nan 0.000 0.493 21 K N 1.773 122.302 120.400 0.214 0.000 2.585 21 K HA -0.022 4.297 4.320 -0.001 0.000 0.194 21 K C 0.580 177.247 176.600 0.111 0.000 1.037 21 K CA 0.904 57.326 56.287 0.224 0.000 0.964 21 K CB 0.406 33.029 32.500 0.204 0.000 0.787 21 K HN 0.578 nan 8.250 nan 0.000 0.488 22 E N 0.529 120.779 120.200 0.083 0.000 2.399 22 E HA -0.028 4.321 4.350 -0.001 0.000 0.205 22 E C 1.251 177.850 176.600 -0.001 0.000 0.906 22 E CA 0.958 57.378 56.400 0.034 0.000 0.998 22 E CB 0.718 30.434 29.700 0.027 0.000 1.002 22 E HN 0.494 nan 8.360 nan 0.000 0.501 23 T N -1.167 113.393 114.554 0.010 0.000 3.507 23 T HA 0.653 5.003 4.350 -0.001 0.000 0.197 23 T C 0.724 175.306 174.700 -0.197 0.000 0.847 23 T CA 0.258 62.264 62.100 -0.157 0.000 1.531 23 T CB 0.391 69.181 68.868 -0.129 0.000 1.834 23 T HN 0.088 nan 8.240 nan 0.000 0.433 24 A N -0.174 122.591 122.820 -0.091 0.000 2.806 24 A HA 0.636 4.955 4.320 -0.001 0.000 0.310 24 A C -1.413 176.346 177.584 0.291 0.000 1.169 24 A CA -0.859 51.191 52.037 0.022 0.000 0.621 24 A CB 0.070 18.966 19.000 -0.174 0.000 1.412 24 A HN 0.479 nan 8.150 nan 0.000 0.576 25 I N 1.493 122.197 120.570 0.223 0.000 2.529 25 I HA 0.355 4.525 4.170 -0.001 0.000 0.284 25 I C 1.303 177.438 176.117 0.030 0.000 1.082 25 I CA 1.021 62.423 61.300 0.172 0.000 1.406 25 I CB 0.348 38.399 38.000 0.084 0.000 1.405 25 I HN 0.864 nan 8.210 nan 0.000 0.548 26 G N 5.989 114.553 108.800 -0.392 0.000 2.543 26 G HA2 0.071 4.031 3.960 -0.001 0.000 0.221 26 G HA3 0.071 4.031 3.960 -0.001 0.000 0.221 26 G C 0.093 174.645 174.900 -0.580 0.000 1.902 26 G CA -0.079 44.326 45.100 -1.159 0.000 0.838 26 G HN 0.561 nan 8.290 nan 0.000 0.650 27 D N -0.299 119.812 120.400 -0.481 0.000 2.329 27 D HA 0.502 5.142 4.640 -0.001 0.000 0.246 27 D C -1.470 174.791 176.300 -0.065 0.000 1.111 27 D CA 0.223 54.089 54.000 -0.223 0.000 0.941 27 D CB 2.254 42.939 40.800 -0.192 0.000 1.169 27 D HN 0.029 nan 8.370 nan 0.000 0.441 28 F N 0.782 120.582 119.950 -0.250 0.000 2.588 28 F HA 0.213 4.740 4.527 -0.001 0.000 0.314 28 F C -1.247 174.385 175.800 -0.280 0.000 1.134 28 F CA -0.468 57.379 58.000 -0.254 0.000 0.961 28 F CB 1.718 40.569 39.000 -0.247 0.000 1.239 28 F HN 0.027 nan 8.300 nan 0.000 0.448 29 Q N 5.140 124.473 119.800 -0.780 0.000 2.352 29 Q HA 0.615 4.955 4.340 -0.001 0.000 0.270 29 Q C -2.297 173.270 176.000 -0.722 0.000 1.006 29 Q CA -0.541 54.903 55.803 -0.598 0.000 0.880 29 Q CB 2.758 31.235 28.738 -0.436 0.000 1.392 29 Q HN 0.571 nan 8.270 nan 0.000 0.401 30 V N 2.194 121.778 119.914 -0.551 0.000 2.735 30 V HA 0.557 4.676 4.120 -0.001 0.000 0.310 30 V C -0.404 175.352 176.094 -0.564 0.000 1.061 30 V CA -0.816 61.086 62.300 -0.664 0.000 0.913 30 V CB 2.198 33.514 31.823 -0.845 0.000 1.005 30 V HN 0.578 nan 8.190 nan 0.000 0.428 31 V N 4.624 124.218 119.914 -0.533 0.000 2.294 31 V HA 0.412 4.532 4.120 -0.001 0.000 0.272 31 V C -0.621 175.232 176.094 -0.401 0.000 1.027 31 V CA -0.496 61.591 62.300 -0.355 0.000 0.823 31 V CB 0.379 32.038 31.823 -0.272 0.000 1.030 31 V HN 0.722 nan 8.190 nan 0.000 0.457 32 Y N 2.045 122.173 120.300 -0.286 0.000 2.340 32 Y HA 0.441 4.990 4.550 -0.001 0.000 0.327 32 Y C 0.545 176.282 175.900 -0.271 0.000 1.321 32 Y CA -0.748 57.147 58.100 -0.342 0.000 1.433 32 Y CB 0.661 38.687 38.460 -0.724 0.000 1.373 32 Y HN 0.602 nan 8.280 nan 0.000 0.538 33 D N 0.517 120.862 120.400 -0.091 0.000 2.256 33 D HA 0.367 5.006 4.640 -0.001 0.000 0.240 33 D C -1.763 174.579 176.300 0.069 0.000 1.062 33 D CA -0.469 53.423 54.000 -0.180 0.000 0.832 33 D CB 0.960 41.398 40.800 -0.603 0.000 1.135 33 D HN 0.332 nan 8.370 nan 0.000 0.484 34 L N 4.329 125.622 121.223 0.118 0.000 2.356 34 L HA 0.452 4.791 4.340 -0.001 0.000 0.264 34 L C -0.656 176.277 176.870 0.104 0.000 1.029 34 L CA -0.272 54.656 54.840 0.147 0.000 0.897 34 L CB -0.298 41.868 42.059 0.179 0.000 1.256 34 L HN 0.665 nan 8.230 nan 0.000 0.444 35 N N 3.927 122.685 118.700 0.098 0.000 2.714 35 N HA -0.191 4.548 4.740 -0.001 0.000 0.253 35 N C 0.987 176.564 175.510 0.111 0.000 1.024 35 N CA 0.803 53.909 53.050 0.093 0.000 0.726 35 N CB -1.013 37.508 38.487 0.057 0.000 0.908 35 N HN 1.119 nan 8.380 nan 0.000 0.542 36 G N -2.086 106.808 108.800 0.158 0.000 2.199 36 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.254 36 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.254 36 G C 0.067 175.045 174.900 0.130 0.000 0.982 36 G CA 0.417 45.622 45.100 0.176 0.000 0.632 36 G HN 0.542 nan 8.290 nan 0.000 0.529 37 S N 1.515 117.274 115.700 0.098 0.000 2.482 37 S HA 0.661 5.131 4.470 -0.001 0.000 0.303 37 S C -2.613 172.024 174.600 0.062 0.000 1.091 37 S CA -1.046 57.201 58.200 0.079 0.000 1.057 37 S CB 2.562 65.814 63.200 0.087 0.000 1.031 37 S HN 0.114 nan 8.310 nan 0.000 0.485 38 P HA 0.165 nan 4.420 nan 0.000 0.268 38 P C -1.457 175.879 177.300 0.060 0.000 1.204 38 P CA 0.047 63.141 63.100 -0.009 0.000 0.768 38 P CB 0.160 31.835 31.700 -0.041 0.000 0.842 39 Y N 3.477 123.735 120.300 -0.071 0.000 2.332 39 Y HA 0.357 4.906 4.550 -0.001 0.000 0.326 39 Y C -0.856 174.992 175.900 -0.086 0.000 0.978 39 Y CA -0.981 57.093 58.100 -0.042 0.000 1.205 39 Y CB 1.152 39.619 38.460 0.012 0.000 1.131 39 Y HN 0.015 nan 8.280 nan 0.000 0.462 40 V N 7.012 126.684 119.914 -0.403 0.000 2.415 40 V HA 0.286 4.406 4.120 -0.001 0.000 0.267 40 V C 1.017 176.946 176.094 -0.275 0.000 1.042 40 V CA 0.285 62.405 62.300 -0.300 0.000 1.000 40 V CB 0.114 31.768 31.823 -0.281 0.000 1.015 40 V HN 0.969 nan 8.190 nan 0.000 0.478 41 G N 3.767 112.532 108.800 -0.058 0.000 2.606 41 G HA2 0.273 4.233 3.960 -0.001 0.000 0.252 41 G HA3 0.273 4.233 3.960 -0.001 0.000 0.252 41 G C -0.141 174.707 174.900 -0.087 0.000 1.206 41 G CA -0.352 44.803 45.100 0.091 0.000 0.861 41 G HN 0.730 nan 8.290 nan 0.000 0.561 42 Q N -0.215 119.548 119.800 -0.062 0.000 2.337 42 Q HA 0.012 4.351 4.340 -0.001 0.000 0.270 42 Q C -0.091 175.561 176.000 -0.579 0.000 1.002 42 Q CA -0.417 55.253 55.803 -0.221 0.000 0.888 42 Q CB 0.376 29.062 28.738 -0.087 0.000 1.222 42 Q HN 0.509 nan 8.270 nan 0.000 0.400 43 N N 2.729 121.165 118.700 -0.439 0.000 2.411 43 N HA 0.036 4.775 4.740 -0.001 0.000 0.259 43 N C -1.459 173.766 175.510 -0.475 0.000 1.103 43 N CA -0.087 52.686 53.050 -0.461 0.000 0.954 43 N CB 0.465 38.792 38.487 -0.267 0.000 1.085 43 N HN 0.465 nan 8.380 nan 0.000 0.485 44 H N 3.110 122.050 119.070 -0.217 0.000 2.705 44 H HA 0.272 4.828 4.556 -0.001 0.000 0.291 44 H C -0.091 175.127 175.328 -0.183 0.000 1.085 44 H CA -0.138 55.765 56.048 -0.243 0.000 1.357 44 H CB 0.507 29.922 29.762 -0.578 0.000 1.419 44 H HN 0.391 nan 8.280 nan 0.000 0.462 45 K N 1.252 121.640 120.400 -0.021 0.000 2.156 45 K HA 0.305 4.625 4.320 -0.001 0.000 0.250 45 K C 0.449 177.025 176.600 -0.041 0.000 0.955 45 K CA -0.762 55.497 56.287 -0.046 0.000 0.855 45 K CB 2.158 34.643 32.500 -0.025 0.000 1.101 45 K HN 0.406 nan 8.250 nan 0.000 0.434 46 S N 0.745 116.381 115.700 -0.107 0.000 2.593 46 S HA 0.082 4.551 4.470 -0.001 0.000 0.269 46 S C 0.789 175.411 174.600 0.036 0.000 1.334 46 S CA -0.442 57.667 58.200 -0.152 0.000 1.015 46 S CB 0.200 63.300 63.200 -0.166 0.000 0.912 46 S HN 0.455 nan 8.310 nan 0.000 0.541 47 F N 2.203 122.056 119.950 -0.162 0.000 2.365 47 F HA 0.180 4.707 4.527 -0.000 0.000 0.300 47 F C 1.097 176.715 175.800 -0.303 0.000 1.090 47 F CA -0.020 57.858 58.000 -0.203 0.000 1.408 47 F CB -1.016 37.870 39.000 -0.191 0.000 1.060 47 F HN 0.533 nan 8.300 nan 0.000 0.534 48 I N -2.920 117.545 120.570 -0.174 0.000 3.436 48 I HA 0.685 4.854 4.170 -0.001 0.000 0.296 48 I C 0.242 176.360 176.117 0.002 0.000 1.143 48 I CA -0.762 60.408 61.300 -0.216 0.000 1.009 48 I CB 1.824 39.536 38.000 -0.481 0.000 1.301 48 I HN -0.116 nan 8.210 nan 0.000 0.503 49 T N -2.716 111.787 114.554 -0.086 0.000 2.762 49 T HA 0.716 5.065 4.350 -0.001 0.000 0.272 49 T C 0.612 175.134 174.700 -0.297 0.000 0.982 49 T CA -0.346 61.729 62.100 -0.043 0.000 1.013 49 T CB 0.960 69.804 68.868 -0.040 0.000 1.309 49 T HN 1.808 nan 8.240 nan 0.000 0.572 50 G N -0.252 108.412 108.800 -0.227 0.000 2.144 50 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.218 50 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.218 50 G C -0.257 174.397 174.900 -0.410 0.000 0.988 50 G CA -0.386 44.525 45.100 -0.315 0.000 0.659 50 G HN 0.629 nan 8.290 nan 0.000 0.522 51 F N 0.949 120.860 119.950 -0.065 0.000 2.380 51 F HA 0.654 5.180 4.527 -0.001 0.000 0.321 51 F C 1.073 176.766 175.800 -0.178 0.000 1.103 51 F CA -0.245 57.691 58.000 -0.107 0.000 1.067 51 F CB 1.344 40.310 39.000 -0.057 0.000 1.265 51 F HN -0.079 nan 8.300 nan 0.000 0.517 52 T N 4.167 118.643 114.554 -0.130 0.000 2.743 52 T HA 0.296 4.645 4.350 -0.001 0.000 0.292 52 T C -2.548 172.076 174.700 -0.127 0.000 0.972 52 T CA -1.344 60.616 62.100 -0.232 0.000 0.967 52 T CB 0.972 69.542 68.868 -0.496 0.000 0.926 52 T HN 0.223 nan 8.240 nan 0.000 0.459 53 P HA 0.396 nan 4.420 nan 0.000 0.275 53 P C -1.083 176.213 177.300 -0.005 0.000 1.228 53 P CA -0.397 62.689 63.100 -0.024 0.000 0.786 53 P CB 1.009 32.685 31.700 -0.039 0.000 0.927 54 V N 2.663 122.541 119.914 -0.059 0.000 2.733 54 V HA 0.369 4.489 4.120 -0.001 0.000 0.306 54 V C -0.032 175.954 176.094 -0.179 0.000 1.084 54 V CA -0.631 61.596 62.300 -0.122 0.000 0.905 54 V CB 2.154 33.771 31.823 -0.343 0.000 1.010 54 V HN 0.540 nan 8.190 nan 0.000 0.424 55 K N 4.698 125.019 120.400 -0.130 0.000 2.274 55 K HA 0.710 5.030 4.320 -0.001 0.000 0.262 55 K C -1.340 175.176 176.600 -0.139 0.000 0.961 55 K CA -0.630 55.565 56.287 -0.154 0.000 0.833 55 K CB 1.442 33.874 32.500 -0.112 0.000 1.102 55 K HN 0.692 nan 8.250 nan 0.000 0.436 56 I N 3.503 123.933 120.570 -0.234 0.000 2.428 56 I HA 0.133 4.303 4.170 -0.001 0.000 0.279 56 I C -0.579 175.344 176.117 -0.324 0.000 1.040 56 I CA -0.531 60.580 61.300 -0.316 0.000 1.171 56 I CB 1.734 39.437 38.000 -0.496 0.000 1.312 56 I HN 0.465 nan 8.210 nan 0.000 0.470 57 S N 7.001 122.588 115.700 -0.188 0.000 2.430 57 S HA 0.533 5.002 4.470 -0.001 0.000 0.289 57 S C -0.017 174.526 174.600 -0.094 0.000 1.143 57 S CA -0.517 57.607 58.200 -0.128 0.000 1.067 57 S CB 0.646 63.815 63.200 -0.053 0.000 0.964 57 S HN 0.359 nan 8.310 nan 0.000 0.485 58 L N 2.309 123.479 121.223 -0.089 0.000 2.343 58 L HA 0.395 4.734 4.340 -0.001 0.000 0.275 58 L C 0.313 177.235 176.870 0.086 0.000 1.056 58 L CA -0.793 54.046 54.840 -0.001 0.000 0.804 58 L CB 0.730 42.791 42.059 0.005 0.000 1.203 58 L HN 0.438 nan 8.230 nan 0.000 0.440 59 D N 1.686 122.150 120.400 0.107 0.000 2.671 59 D HA 0.082 4.722 4.640 -0.001 0.000 0.228 59 D C -0.326 176.056 176.300 0.136 0.000 1.102 59 D CA -0.037 54.026 54.000 0.105 0.000 1.044 59 D CB -0.379 40.465 40.800 0.073 0.000 1.113 59 D HN 0.156 nan 8.370 nan 0.000 0.480 60 F N 1.927 121.898 119.950 0.035 0.000 2.529 60 F HA 0.264 4.791 4.527 -0.001 0.000 0.365 60 F C -1.289 174.543 175.800 0.053 0.000 1.102 60 F CA -1.675 56.357 58.000 0.053 0.000 1.271 60 F CB 1.089 40.112 39.000 0.038 0.000 1.120 60 F HN 0.189 nan 8.300 nan 0.000 0.579 61 P HA 0.088 nan 4.420 nan 0.000 0.267 61 P C 0.781 177.923 177.300 -0.264 0.000 1.289 61 P CA 0.442 62.940 63.100 -1.003 0.000 0.866 61 P CB 0.209 31.178 31.700 -1.219 0.000 1.309 62 S N -1.079 114.560 115.700 -0.103 0.000 2.461 62 S HA -0.045 4.424 4.470 -0.001 0.000 0.228 62 S C 0.819 175.460 174.600 0.068 0.000 1.005 62 S CA 0.102 58.310 58.200 0.013 0.000 0.942 62 S CB -0.410 62.789 63.200 -0.000 0.000 0.776 62 S HN 0.298 nan 8.310 nan 0.000 0.514 63 E N 0.325 120.565 120.200 0.067 0.000 2.158 63 E HA 0.500 4.849 4.350 -0.001 0.000 0.271 63 E C -1.378 175.301 176.600 0.132 0.000 0.911 63 E CA -1.091 55.319 56.400 0.017 0.000 0.767 63 E CB 0.936 30.666 29.700 0.049 0.000 1.120 63 E HN 0.545 nan 8.360 nan 0.000 0.405 64 Y N 1.664 122.036 120.300 0.119 0.000 2.588 64 Y HA 0.517 5.066 4.550 -0.001 0.000 0.343 64 Y C -0.709 175.283 175.900 0.153 0.000 1.065 64 Y CA -1.487 56.698 58.100 0.142 0.000 1.038 64 Y CB 0.524 39.063 38.460 0.132 0.000 1.297 64 Y HN 0.295 nan 8.280 nan 0.000 0.467 65 I N 3.206 123.980 120.570 0.339 0.000 2.556 65 I HA 0.083 4.253 4.170 -0.001 0.000 0.284 65 I C 0.637 176.964 176.117 0.351 0.000 1.114 65 I CA 0.383 61.868 61.300 0.308 0.000 1.418 65 I CB 0.933 39.140 38.000 0.345 0.000 1.394 65 I HN 0.843 nan 8.210 nan 0.000 0.552 66 M N 3.932 123.688 119.600 0.261 0.000 2.571 66 M HA 0.208 4.687 4.480 -0.001 0.000 0.259 66 M C 0.422 176.844 176.300 0.204 0.000 1.205 66 M CA 0.526 55.971 55.300 0.241 0.000 1.138 66 M CB 0.588 33.286 32.600 0.164 0.000 1.329 66 M HN 0.600 nan 8.290 nan 0.000 0.503 67 E N 0.318 120.645 120.200 0.210 0.000 2.372 67 E HA 0.499 4.848 4.350 -0.001 0.000 0.279 67 E C -1.806 174.924 176.600 0.216 0.000 0.946 67 E CA -0.583 55.925 56.400 0.181 0.000 0.769 67 E CB 2.906 32.671 29.700 0.109 0.000 1.230 67 E HN -0.120 nan 8.360 nan 0.000 0.442 68 V N 2.900 122.936 119.914 0.204 0.000 2.577 68 V HA 0.592 4.711 4.120 -0.001 0.000 0.303 68 V C -0.575 175.554 176.094 0.059 0.000 1.042 68 V CA -0.388 62.020 62.300 0.181 0.000 0.872 68 V CB 1.515 33.586 31.823 0.413 0.000 0.998 68 V HN 0.767 nan 8.190 nan 0.000 0.423 69 S N 2.799 118.392 115.700 -0.178 0.000 2.651 69 S HA 1.045 5.514 4.470 -0.001 0.000 0.279 69 S C -0.315 173.822 174.600 -0.771 0.000 1.148 69 S CA -0.123 57.776 58.200 -0.502 0.000 0.837 69 S CB 2.498 65.481 63.200 -0.362 0.000 1.138 69 S HN 1.621 nan 8.310 nan 0.000 0.478 70 G N -0.374 107.640 108.800 -1.310 0.000 2.325 70 G HA2 0.498 4.458 3.960 -0.001 0.000 0.295 70 G HA3 0.498 4.458 3.960 -0.001 0.000 0.295 70 G C -2.594 171.831 174.900 -0.793 0.000 1.274 70 G CA -0.710 43.897 45.100 -0.822 0.000 0.857 70 G HN 0.658 nan 8.290 nan 0.000 0.499 71 Y N 0.042 120.294 120.300 -0.081 0.000 2.462 71 Y HA 0.673 5.222 4.550 -0.001 0.000 0.346 71 Y C 0.552 176.606 175.900 0.258 0.000 0.976 71 Y CA -0.318 57.841 58.100 0.097 0.000 1.044 71 Y CB 2.774 41.245 38.460 0.018 0.000 1.230 71 Y HN 0.709 nan 8.280 nan 0.000 0.455 72 T N -0.555 114.247 114.554 0.413 0.000 2.856 72 T HA 0.935 5.285 4.350 -0.001 0.000 0.283 72 T C -0.045 174.778 174.700 0.206 0.000 1.008 72 T CA -0.575 61.697 62.100 0.286 0.000 0.997 72 T CB 1.821 70.827 68.868 0.230 0.000 0.992 72 T HN 0.959 nan 8.240 nan 0.000 0.454 73 G N 0.970 109.852 108.800 0.136 0.000 2.682 73 G HA2 0.482 4.441 3.960 -0.001 0.000 0.303 73 G HA3 0.482 4.441 3.960 -0.001 0.000 0.303 73 G C -1.727 173.203 174.900 0.049 0.000 1.341 73 G CA -1.105 44.044 45.100 0.083 0.000 0.784 73 G HN 0.858 nan 8.290 nan 0.000 0.497 74 N N -0.822 117.889 118.700 0.019 0.000 2.419 74 N HA 0.551 5.290 4.740 -0.001 0.000 0.277 74 N C -1.215 174.271 175.510 -0.040 0.000 1.006 74 N CA -0.333 52.721 53.050 0.007 0.000 0.923 74 N CB 1.794 40.284 38.487 0.004 0.000 1.140 74 N HN 0.193 nan 8.380 nan 0.000 0.488 75 V N 2.424 122.310 119.914 -0.047 0.000 2.488 75 V HA 0.218 4.338 4.120 -0.001 0.000 0.293 75 V C 0.191 176.310 176.094 0.041 0.000 1.027 75 V CA -0.615 61.593 62.300 -0.153 0.000 0.862 75 V CB 1.330 32.812 31.823 -0.567 0.000 1.008 75 V HN 0.883 nan 8.190 nan 0.000 0.428 76 S N 3.774 119.516 115.700 0.070 0.000 3.641 76 S HA -0.209 4.261 4.470 -0.001 0.000 0.346 76 S C 1.466 176.078 174.600 0.019 0.000 1.074 76 S CA 1.608 59.902 58.200 0.157 0.000 1.026 76 S CB -1.205 62.237 63.200 0.403 0.000 0.908 76 S HN 2.300 nan 8.310 nan 0.000 0.479 77 G N -1.402 107.362 108.800 -0.060 0.000 2.179 77 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.260 77 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.260 77 G C -0.221 174.502 174.900 -0.295 0.000 0.977 77 G CA 0.519 45.494 45.100 -0.208 0.000 0.641 77 G HN 0.715 nan 8.290 nan 0.000 0.533 78 Y N -0.345 120.004 120.300 0.080 0.000 2.360 78 Y HA 0.577 5.127 4.550 -0.001 0.000 0.337 78 Y C 0.643 176.595 175.900 0.086 0.000 1.039 78 Y CA -1.045 57.118 58.100 0.105 0.000 1.109 78 Y CB 2.023 40.593 38.460 0.184 0.000 1.201 78 Y HN 0.041 nan 8.280 nan 0.000 0.458 79 V N 5.437 125.492 119.914 0.234 0.000 2.455 79 V HA 0.445 4.565 4.120 -0.001 0.000 0.273 79 V C 0.031 176.246 176.094 0.201 0.000 1.045 79 V CA -0.334 62.066 62.300 0.167 0.000 0.976 79 V CB 0.334 32.234 31.823 0.129 0.000 0.993 79 V HN 0.647 nan 8.190 nan 0.000 0.475 80 V N 3.365 123.379 119.914 0.165 0.000 3.167 80 V HA 0.655 4.774 4.120 -0.001 0.000 0.310 80 V C -0.472 175.717 176.094 0.159 0.000 1.207 80 V CA -0.957 61.448 62.300 0.176 0.000 1.059 80 V CB 2.180 34.121 31.823 0.198 0.000 1.079 80 V HN 0.304 nan 8.190 nan 0.000 0.446 81 V N 2.426 122.440 119.914 0.166 0.000 2.356 81 V HA 0.375 4.494 4.120 -0.001 0.000 0.258 81 V C 1.439 177.619 176.094 0.144 0.000 1.065 81 V CA -0.089 62.326 62.300 0.190 0.000 0.935 81 V CB -0.020 31.894 31.823 0.153 0.000 1.061 81 V HN 0.894 nan 8.190 nan 0.000 0.484 82 R N 2.150 122.738 120.500 0.146 0.000 2.119 82 R HA 0.097 4.436 4.340 -0.001 0.000 0.222 82 R C 0.913 177.281 176.300 0.113 0.000 1.088 82 R CA 0.607 56.759 56.100 0.088 0.000 0.984 82 R CB 0.220 30.549 30.300 0.048 0.000 0.884 82 R HN 0.571 nan 8.270 nan 0.000 0.447 83 S N -0.204 115.589 115.700 0.155 0.000 2.569 83 S HA 0.591 5.060 4.470 -0.001 0.000 0.280 83 S C -1.860 172.775 174.600 0.058 0.000 1.111 83 S CA -0.747 57.519 58.200 0.109 0.000 0.887 83 S CB 1.387 64.671 63.200 0.140 0.000 1.095 83 S HN -0.016 nan 8.310 nan 0.000 0.476 84 L N 2.362 123.573 121.223 -0.019 0.000 2.472 84 L HA 0.716 5.056 4.340 -0.001 0.000 0.260 84 L C -0.877 175.862 176.870 -0.218 0.000 0.963 84 L CA 0.119 54.869 54.840 -0.150 0.000 0.829 84 L CB 2.202 44.174 42.059 -0.144 0.000 1.348 84 L HN 0.806 nan 8.230 nan 0.000 0.408 85 T N 3.497 117.816 114.554 -0.393 0.000 2.921 85 T HA 0.619 4.968 4.350 -0.001 0.000 0.297 85 T C -1.239 173.246 174.700 -0.359 0.000 1.013 85 T CA -0.183 61.738 62.100 -0.299 0.000 0.990 85 T CB 0.809 69.550 68.868 -0.211 0.000 1.023 85 T HN 0.126 nan 8.240 nan 0.000 0.447 86 F N 2.580 122.640 119.950 0.182 0.000 2.427 86 F HA 0.509 5.035 4.527 -0.001 0.000 0.348 86 F C 0.447 176.401 175.800 0.257 0.000 1.125 86 F CA -0.972 57.166 58.000 0.231 0.000 0.989 86 F CB 1.487 40.629 39.000 0.238 0.000 1.165 86 F HN 0.222 nan 8.300 nan 0.000 0.442 87 K N 3.123 123.718 120.400 0.325 0.000 2.265 87 K HA 0.474 4.793 4.320 -0.001 0.000 0.267 87 K C 0.015 176.751 176.600 0.227 0.000 0.994 87 K CA -0.328 56.094 56.287 0.225 0.000 0.860 87 K CB 1.033 33.600 32.500 0.111 0.000 1.099 87 K HN 0.791 nan 8.250 nan 0.000 0.448 88 T N -0.091 114.592 114.554 0.215 0.000 2.892 88 T HA 0.162 4.512 4.350 -0.001 0.000 0.280 88 T C 1.114 175.801 174.700 -0.021 0.000 1.004 88 T CA -0.623 61.542 62.100 0.109 0.000 0.950 88 T CB 0.682 69.641 68.868 0.153 0.000 1.309 88 T HN 0.659 nan 8.240 nan 0.000 0.592 89 N N -0.255 118.327 118.700 -0.198 0.000 2.461 89 N HA 0.025 4.765 4.740 -0.001 0.000 0.188 89 N C 0.884 176.327 175.510 -0.111 0.000 1.134 89 N CA 0.258 53.183 53.050 -0.208 0.000 0.878 89 N CB -0.071 38.150 38.487 -0.444 0.000 0.972 89 N HN 0.658 nan 8.380 nan 0.000 0.456 90 K N -0.955 119.408 120.400 -0.061 0.000 2.474 90 K HA 0.251 4.571 4.320 -0.001 0.000 0.202 90 K C 0.173 176.751 176.600 -0.037 0.000 1.248 90 K CA 0.095 56.363 56.287 -0.031 0.000 0.946 90 K CB 1.291 33.789 32.500 -0.004 0.000 1.102 90 K HN -0.003 nan 8.250 nan 0.000 0.541 91 K N 0.165 120.544 120.400 -0.035 0.000 2.571 91 K HA 0.275 4.595 4.320 -0.001 0.000 0.289 91 K C -1.626 174.862 176.600 -0.185 0.000 1.028 91 K CA -0.461 55.724 56.287 -0.169 0.000 0.895 91 K CB 2.448 34.748 32.500 -0.333 0.000 1.534 91 K HN -0.218 nan 8.250 nan 0.000 0.421 92 T N 1.628 116.002 114.554 -0.300 0.000 2.792 92 T HA 0.455 4.805 4.350 -0.001 0.000 0.280 92 T C -1.534 172.979 174.700 -0.313 0.000 0.990 92 T CA -0.378 61.622 62.100 -0.167 0.000 0.960 92 T CB 0.274 69.079 68.868 -0.105 0.000 0.939 92 T HN 0.275 nan 8.240 nan 0.000 0.439 93 Y N 1.993 122.336 120.300 0.072 0.000 2.356 93 Y HA 0.622 5.172 4.550 -0.001 0.000 0.334 93 Y C 0.968 176.768 175.900 -0.167 0.000 0.958 93 Y CA -0.175 57.987 58.100 0.103 0.000 1.196 93 Y CB 1.323 39.983 38.460 0.333 0.000 1.137 93 Y HN 1.094 nan 8.280 nan 0.000 0.485 94 G N 3.460 111.946 108.800 -0.522 0.000 2.362 94 G HA2 -0.066 3.894 3.960 -0.001 0.000 0.517 94 G HA3 -0.066 3.894 3.960 -0.001 0.000 0.517 94 G C -2.965 171.639 174.900 -0.493 0.000 1.256 94 G CA -1.366 43.104 45.100 -1.050 0.000 1.027 94 G HN 0.471 nan 8.290 nan 0.000 0.491 95 P HA 0.458 nan 4.420 nan 0.000 0.269 95 P C -1.437 175.502 177.300 -0.601 0.000 1.215 95 P CA 0.250 63.100 63.100 -0.417 0.000 0.780 95 P CB 0.369 31.954 31.700 -0.192 0.000 0.898 96 Y N 0.103 120.261 120.300 -0.236 0.000 2.376 96 Y HA 0.558 5.107 4.550 -0.001 0.000 0.340 96 Y C 1.179 176.842 175.900 -0.395 0.000 0.965 96 Y CA 0.448 58.223 58.100 -0.542 0.000 1.078 96 Y CB 1.804 39.960 38.460 -0.506 0.000 1.193 96 Y HN 0.954 nan 8.280 nan 0.000 0.452 97 G N 0.381 109.025 108.800 -0.261 0.000 2.548 97 G HA2 -0.073 3.887 3.960 -0.001 0.000 0.208 97 G HA3 -0.073 3.887 3.960 -0.001 0.000 0.208 97 G C -1.763 173.178 174.900 0.068 0.000 1.308 97 G CA -0.894 44.275 45.100 0.115 0.000 0.924 97 G HN 0.557 nan 8.290 nan 0.000 0.540 98 V N 1.452 121.400 119.914 0.056 0.000 2.385 98 V HA 0.486 4.606 4.120 -0.001 0.000 0.269 98 V C 1.350 177.375 176.094 -0.115 0.000 1.043 98 V CA 0.575 62.862 62.300 -0.023 0.000 0.906 98 V CB 0.984 32.788 31.823 -0.032 0.000 0.995 98 V HN 1.424 nan 8.190 nan 0.000 0.467 99 T N 1.047 115.477 114.554 -0.207 0.000 4.313 99 T HA 0.299 4.648 4.350 -0.001 0.000 0.272 99 T C 0.148 174.340 174.700 -0.848 0.000 1.298 99 T CA -0.171 61.626 62.100 -0.506 0.000 1.124 99 T CB -0.061 68.621 68.868 -0.309 0.000 1.352 99 T HN 0.515 nan 8.240 nan 0.000 1.013 100 S N 0.574 115.874 115.700 -0.666 0.000 2.548 100 S HA 0.821 5.290 4.470 -0.001 0.000 0.276 100 S C 0.180 174.660 174.600 -0.200 0.000 1.129 100 S CA 0.403 58.339 58.200 -0.441 0.000 0.931 100 S CB 1.179 64.251 63.200 -0.213 0.000 1.068 100 S HN 1.394 nan 8.310 nan 0.000 0.480 101 G N 2.010 110.784 108.800 -0.043 0.000 2.250 101 G HA2 0.094 4.054 3.960 -0.001 0.000 0.196 101 G HA3 0.094 4.054 3.960 -0.001 0.000 0.196 101 G C -0.447 174.611 174.900 0.262 0.000 1.308 101 G CA -0.020 45.152 45.100 0.120 0.000 1.207 101 G HN 1.594 nan 8.290 nan 0.000 0.505 102 T N 0.894 115.610 114.554 0.270 0.000 2.771 102 T HA 0.749 5.099 4.350 -0.001 0.000 0.281 102 T C -2.413 172.399 174.700 0.187 0.000 0.982 102 T CA -1.120 61.110 62.100 0.217 0.000 0.978 102 T CB 2.474 71.422 68.868 0.134 0.000 0.930 102 T HN 0.596 nan 8.240 nan 0.000 0.447 103 P HA 0.469 nan 4.420 nan 0.000 0.276 103 P C -1.027 176.199 177.300 -0.123 0.000 1.244 103 P CA -0.504 62.320 63.100 -0.460 0.000 0.801 103 P CB 0.530 31.892 31.700 -0.564 0.000 1.006 104 F N -0.616 119.194 119.950 -0.232 0.000 2.641 104 F HA 0.650 5.177 4.527 -0.001 0.000 0.308 104 F C -1.570 174.172 175.800 -0.096 0.000 1.105 104 F CA -1.143 56.792 58.000 -0.108 0.000 0.964 104 F CB 1.328 40.302 39.000 -0.044 0.000 1.294 104 F HN 0.478 nan 8.300 nan 0.000 0.442 105 N N 2.163 120.897 118.700 0.056 0.000 2.308 105 N HA 0.624 5.363 4.740 -0.001 0.000 0.283 105 N C -2.509 173.077 175.510 0.127 0.000 1.105 105 N CA -1.086 51.962 53.050 -0.004 0.000 0.840 105 N CB 2.605 41.036 38.487 -0.094 0.000 1.633 105 N HN 0.913 nan 8.380 nan 0.000 0.476 106 L N 1.568 122.883 121.223 0.152 0.000 2.401 106 L HA 0.663 5.003 4.340 -0.001 0.000 0.263 106 L C -2.936 174.009 176.870 0.125 0.000 1.004 106 L CA -1.634 53.292 54.840 0.145 0.000 0.881 106 L CB 1.209 43.379 42.059 0.185 0.000 1.219 106 L HN 0.557 nan 8.230 nan 0.000 0.441 107 P HA 0.463 nan 4.420 nan 0.000 0.288 107 P C -1.003 176.352 177.300 0.093 0.000 1.267 107 P CA -0.149 63.004 63.100 0.088 0.000 0.815 107 P CB 1.280 33.016 31.700 0.060 0.000 0.989 108 I N 2.288 122.924 120.570 0.110 0.000 2.411 108 I HA 0.239 4.408 4.170 -0.001 0.000 0.284 108 I C 1.200 177.374 176.117 0.096 0.000 1.012 108 I CA -0.339 61.023 61.300 0.103 0.000 1.119 108 I CB 1.697 39.773 38.000 0.126 0.000 1.261 108 I HN 0.340 nan 8.210 nan 0.000 0.448 109 E N 3.387 123.629 120.200 0.070 0.000 2.046 109 E HA -0.039 4.311 4.350 -0.001 0.000 0.190 109 E C 0.553 177.188 176.600 0.058 0.000 0.982 109 E CA 0.898 57.336 56.400 0.063 0.000 0.800 109 E CB 0.264 29.990 29.700 0.044 0.000 0.756 109 E HN 0.475 nan 8.360 nan 0.000 0.449 110 N N -0.396 118.330 118.700 0.043 0.000 2.430 110 N HA 0.343 5.082 4.740 -0.001 0.000 0.290 110 N C -0.856 174.665 175.510 0.019 0.000 1.063 110 N CA 0.386 53.451 53.050 0.025 0.000 0.883 110 N CB 1.881 40.378 38.487 0.016 0.000 1.465 110 N HN 0.221 nan 8.380 nan 0.000 0.493 111 G N 1.415 110.216 108.800 0.002 0.000 2.347 111 G HA2 0.137 4.097 3.960 -0.001 0.000 0.477 111 G HA3 0.137 4.097 3.960 -0.001 0.000 0.477 111 G C -2.079 172.825 174.900 0.007 0.000 1.349 111 G CA -0.879 44.224 45.100 0.005 0.000 1.000 111 G HN 0.445 nan 8.290 nan 0.000 0.605 112 L N -0.406 120.833 121.223 0.026 0.000 2.393 112 L HA 0.639 4.978 4.340 -0.001 0.000 0.260 112 L C 0.036 176.960 176.870 0.091 0.000 1.002 112 L CA -1.076 53.798 54.840 0.057 0.000 0.818 112 L CB 2.407 44.489 42.059 0.038 0.000 1.369 112 L HN 0.536 nan 8.230 nan 0.000 0.412 113 I N 2.286 122.929 120.570 0.121 0.000 2.352 113 I HA 0.100 4.269 4.170 -0.001 0.000 0.290 113 I C 0.807 176.981 176.117 0.096 0.000 1.036 113 I CA -0.212 61.138 61.300 0.085 0.000 1.336 113 I CB 1.383 39.436 38.000 0.089 0.000 1.407 113 I HN 0.453 nan 8.210 nan 0.000 0.497 114 V N 2.402 122.377 119.914 0.102 0.000 3.380 114 V HA 0.650 4.769 4.120 -0.001 0.000 0.307 114 V C 0.437 176.643 176.094 0.186 0.000 1.434 114 V CA -0.026 62.370 62.300 0.159 0.000 1.075 114 V CB 0.024 31.914 31.823 0.112 0.000 0.954 114 V HN 0.825 nan 8.190 nan 0.000 0.444 115 G N -0.367 108.507 108.800 0.124 0.000 2.519 115 G HA2 0.585 4.545 3.960 -0.001 0.000 0.292 115 G HA3 0.585 4.545 3.960 -0.001 0.000 0.292 115 G C -1.903 173.123 174.900 0.211 0.000 1.507 115 G CA -0.565 44.640 45.100 0.175 0.000 0.806 115 G HN 0.043 nan 8.290 nan 0.000 0.523 116 F N 0.305 120.679 119.950 0.706 0.000 2.577 116 F HA 0.813 5.339 4.527 -0.001 0.000 0.318 116 F C 0.377 176.547 175.800 0.618 0.000 1.065 116 F CA -0.638 57.788 58.000 0.710 0.000 0.929 116 F CB 3.020 42.531 39.000 0.851 0.000 1.237 116 F HN 0.679 nan 8.300 nan 0.000 0.468 117 K N 0.600 121.311 120.400 0.518 0.000 2.551 117 K HA 0.937 5.256 4.320 -0.001 0.000 0.269 117 K C -0.919 175.342 176.600 -0.564 0.000 0.949 117 K CA -1.015 55.199 56.287 -0.121 0.000 0.849 117 K CB 2.514 35.052 32.500 0.064 0.000 1.411 117 K HN 0.869 nan 8.250 nan 0.000 0.432 118 G N 0.068 108.001 108.800 -1.445 0.000 2.393 118 G HA2 0.415 4.375 3.960 -0.001 0.000 0.264 118 G HA3 0.415 4.375 3.960 -0.001 0.000 0.264 118 G C -1.666 172.636 174.900 -0.997 0.000 1.221 118 G CA -0.195 44.361 45.100 -0.906 0.000 0.912 118 G HN 0.721 nan 8.290 nan 0.000 0.483 119 S N -1.065 114.171 115.700 -0.773 0.000 2.541 119 S HA 0.766 5.235 4.470 -0.001 0.000 0.271 119 S C -1.620 172.853 174.600 -0.213 0.000 1.133 119 S CA -0.630 57.282 58.200 -0.481 0.000 0.876 119 S CB 1.223 63.912 63.200 -0.852 0.000 1.105 119 S HN 0.761 nan 8.310 nan 0.000 0.470 120 I N 3.566 124.068 120.570 -0.112 0.000 2.548 120 I HA 0.490 4.659 4.170 -0.001 0.000 0.287 120 I C 0.725 176.527 176.117 -0.524 0.000 1.103 120 I CA -0.692 60.481 61.300 -0.212 0.000 1.049 120 I CB 1.928 39.847 38.000 -0.134 0.000 1.232 120 I HN 0.796 nan 8.210 nan 0.000 0.429 121 G N 3.425 111.828 108.800 -0.661 0.000 2.930 121 G HA2 0.083 4.043 3.960 -0.001 0.000 0.209 121 G HA3 0.083 4.043 3.960 -0.001 0.000 0.209 121 G C 0.386 174.682 174.900 -1.008 0.000 2.018 121 G CA 0.416 44.739 45.100 -1.296 0.000 0.751 121 G HN 0.419 nan 8.290 nan 0.000 0.770 122 Y N -0.505 119.276 120.300 -0.865 0.000 2.314 122 Y HA 0.222 4.771 4.550 -0.001 0.000 0.293 122 Y C 0.838 176.133 175.900 -1.009 0.000 1.129 122 Y CA -0.234 57.272 58.100 -0.990 0.000 1.201 122 Y CB 0.171 37.654 38.460 -1.628 0.000 0.999 122 Y HN 0.166 nan 8.280 nan 0.000 0.541 123 W N -1.644 119.670 121.300 0.023 0.000 3.040 123 W HA 0.369 5.029 4.660 -0.000 0.000 0.344 123 W C -1.027 175.424 176.519 -0.114 0.000 1.201 123 W CA -1.808 55.525 57.345 -0.019 0.000 1.119 123 W CB 0.678 30.191 29.460 0.089 0.000 1.478 123 W HN -0.472 nan 8.180 nan 0.000 0.586 124 L N 3.012 124.320 121.223 0.141 0.000 2.565 124 L HA 0.067 4.406 4.340 -0.001 0.000 0.275 124 L C 1.064 177.966 176.870 0.052 0.000 1.137 124 L CA 0.879 55.730 54.840 0.017 0.000 0.915 124 L CB -0.310 41.729 42.059 -0.034 0.000 1.232 124 L HN 0.249 nan 8.230 nan 0.000 0.473 125 D N 4.523 124.896 120.400 -0.046 0.000 2.097 125 D HA -0.093 4.546 4.640 -0.001 0.000 0.197 125 D C -0.248 176.125 176.300 0.120 0.000 0.984 125 D CA 1.906 55.915 54.000 0.015 0.000 0.826 125 D CB 0.038 40.788 40.800 -0.083 0.000 0.973 125 D HN 0.628 nan 8.370 nan 0.000 0.460 126 Y N -1.452 118.905 120.300 0.094 0.000 2.741 126 Y HA 0.465 5.015 4.550 -0.001 0.000 0.339 126 Y C -1.590 174.415 175.900 0.174 0.000 1.226 126 Y CA -2.160 56.004 58.100 0.107 0.000 1.072 126 Y CB 0.465 38.926 38.460 0.002 0.000 1.331 126 Y HN -0.129 nan 8.280 nan 0.000 0.453 127 F N -1.024 119.011 119.950 0.142 0.000 2.693 127 F HA 0.915 5.442 4.527 -0.001 0.000 0.309 127 F C -1.526 174.310 175.800 0.060 0.000 1.129 127 F CA -1.348 56.682 58.000 0.050 0.000 0.948 127 F CB 1.613 40.596 39.000 -0.029 0.000 1.315 127 F HN 0.612 nan 8.300 nan 0.000 0.447 128 S N 1.851 117.479 115.700 -0.119 0.000 2.627 128 S HA 0.855 5.324 4.470 -0.001 0.000 0.283 128 S C -1.108 173.480 174.600 -0.020 0.000 1.127 128 S CA -0.914 57.133 58.200 -0.255 0.000 0.863 128 S CB 2.035 65.107 63.200 -0.212 0.000 1.121 128 S HN 0.698 nan 8.310 nan 0.000 0.479 129 M N 1.561 121.104 119.600 -0.095 0.000 2.518 129 M HA 0.482 4.962 4.480 -0.001 0.000 0.300 129 M C -1.820 174.437 176.300 -0.071 0.000 1.175 129 M CA -0.542 54.755 55.300 -0.005 0.000 0.890 129 M CB 1.747 34.357 32.600 0.017 0.000 1.710 129 M HN 0.583 nan 8.290 nan 0.000 0.453 130 Y N 2.585 122.839 120.300 -0.077 0.000 2.327 130 Y HA 0.547 5.097 4.550 -0.001 0.000 0.336 130 Y C -0.354 175.524 175.900 -0.037 0.000 1.035 130 Y CA -0.334 57.739 58.100 -0.044 0.000 1.165 130 Y CB 0.655 39.102 38.460 -0.023 0.000 1.181 130 Y HN 0.426 nan 8.280 nan 0.000 0.494 131 L N 2.740 124.019 121.223 0.094 0.000 2.334 131 L HA 0.739 5.078 4.340 -0.001 0.000 0.273 131 L C -0.037 176.871 176.870 0.063 0.000 1.013 131 L CA -0.685 54.194 54.840 0.066 0.000 0.816 131 L CB 2.010 44.088 42.059 0.032 0.000 1.278 131 L HN 0.605 nan 8.230 nan 0.000 0.431 132 S N 1.435 117.166 115.700 0.053 0.000 2.596 132 S HA 0.664 5.134 4.470 -0.001 0.000 0.270 132 S C -0.928 173.685 174.600 0.021 0.000 1.155 132 S CA -0.610 57.612 58.200 0.037 0.000 0.827 132 S CB 1.449 64.674 63.200 0.042 0.000 1.130 132 S HN 0.481 nan 8.310 nan 0.000 0.467 133 L N 0.000 121.229 121.223 0.010 0.000 2.949 133 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 133 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 133 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502