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 2glz_1_B DATA FIRST_RESID 4 DATA SEQUENCE EKTPWELVID FHGHTCPDIA LGYRIAQLAQ REXGIRPAPD SECLVKAYTQ DATA SEQUENCE SCALDAIQVL NKATIGRHAL IIEETHRYXY QFHFTGTQDI HQFTVSPAVL DATA SEQUENCE DHLETLRHPD LSPRERQNKV LEGVQYVLTL EESAFCHYDK IPGQLSKI 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.614 176.600 0.024 0.000 1.382 4 E CA 0.000 56.410 56.400 0.017 0.000 0.976 4 E CB 0.000 29.709 29.700 0.015 0.000 0.812 5 K N 1.187 121.602 120.400 0.026 0.000 2.258 5 K HA 0.542 4.862 4.320 0.000 0.000 0.264 5 K C 0.869 177.499 176.600 0.050 0.000 1.007 5 K CA 0.194 56.502 56.287 0.035 0.000 0.941 5 K CB 0.933 33.451 32.500 0.029 0.000 0.966 5 K HN 0.793 nan 8.250 nan 0.000 0.480 6 T N -0.532 114.064 114.554 0.069 0.000 2.856 6 T HA 0.069 4.419 4.350 0.000 0.000 0.306 6 T C -1.862 172.916 174.700 0.131 0.000 1.062 6 T CA -1.528 60.633 62.100 0.101 0.000 1.083 6 T CB 0.622 69.570 68.868 0.133 0.000 0.984 6 T HN 0.277 nan 8.240 nan 0.000 0.542 7 P HA -0.100 nan 4.420 nan 0.000 0.216 7 P C 1.353 178.854 177.300 0.335 0.000 1.150 7 P CA 1.034 64.275 63.100 0.235 0.000 0.843 7 P CB -0.104 31.757 31.700 0.268 0.000 0.787 8 W N 1.226 122.568 121.300 0.069 0.000 2.381 8 W HA -0.144 4.516 4.660 -0.000 0.000 0.301 8 W C 1.693 178.159 176.519 -0.088 0.000 1.205 8 W CA 1.288 58.517 57.345 -0.194 0.000 1.285 8 W CB -0.264 28.985 29.460 -0.352 0.000 1.133 8 W HN 0.019 nan 8.180 nan 0.000 0.521 9 E N 0.707 120.929 120.200 0.037 0.000 2.058 9 E HA -0.277 4.073 4.350 0.000 0.000 0.194 9 E C 2.263 178.823 176.600 -0.067 0.000 0.997 9 E CA 1.987 58.353 56.400 -0.057 0.000 0.801 9 E CB -0.731 28.983 29.700 0.024 0.000 0.746 9 E HN 0.321 nan 8.360 nan 0.000 0.450 10 L N 0.478 121.701 121.223 -0.001 0.000 2.012 10 L HA -0.225 4.116 4.340 0.000 0.000 0.210 10 L C 2.526 179.400 176.870 0.008 0.000 1.073 10 L CA 0.922 55.769 54.840 0.012 0.000 0.748 10 L CB -0.499 41.575 42.059 0.025 0.000 0.891 10 L HN 0.067 nan 8.230 nan 0.000 0.431 11 V N -0.237 119.665 119.914 -0.021 0.000 2.307 11 V HA -0.256 3.864 4.120 0.000 0.000 0.245 11 V C 2.357 178.399 176.094 -0.087 0.000 1.045 11 V CA 1.383 63.670 62.300 -0.020 0.000 1.024 11 V CB -0.308 31.516 31.823 0.001 0.000 0.651 11 V HN 0.281 nan 8.190 nan 0.000 0.449 12 I N 0.221 120.596 120.570 -0.325 0.000 2.315 12 I HA -0.152 4.018 4.170 0.000 0.000 0.248 12 I C 2.213 178.247 176.117 -0.138 0.000 1.117 12 I CA 1.446 62.546 61.300 -0.333 0.000 1.404 12 I CB -1.276 36.368 38.000 -0.593 0.000 1.071 12 I HN 0.338 nan 8.210 nan 0.000 0.419 13 D N 0.423 120.770 120.400 -0.087 0.000 2.117 13 D HA -0.199 4.441 4.640 0.000 0.000 0.198 13 D C 2.060 178.369 176.300 0.016 0.000 0.982 13 D CA 1.028 55.007 54.000 -0.035 0.000 0.828 13 D CB -0.397 40.398 40.800 -0.009 0.000 0.967 13 D HN 0.276 nan 8.370 nan 0.000 0.464 14 F N 0.511 120.418 119.950 -0.072 0.000 2.186 14 F HA -0.160 4.367 4.527 -0.000 0.000 0.299 14 F C 2.361 178.130 175.800 -0.053 0.000 1.090 14 F CA 1.401 59.372 58.000 -0.048 0.000 1.307 14 F CB -0.136 38.850 39.000 -0.023 0.000 1.019 14 F HN 0.001 nan 8.300 nan 0.000 0.489 15 H N -0.345 118.666 119.070 -0.098 0.000 2.403 15 H HA 0.159 4.715 4.556 0.000 0.000 0.298 15 H C 1.911 177.014 175.328 -0.376 0.000 1.059 15 H CA 1.465 57.364 56.048 -0.249 0.000 1.363 15 H CB -0.226 29.444 29.762 -0.153 0.000 1.410 15 H HN 0.353 nan 8.280 nan 0.000 0.528 16 G N -0.633 107.953 108.800 -0.357 0.000 2.176 16 G HA2 -0.221 3.739 3.960 0.000 0.000 0.232 16 G HA3 -0.221 3.739 3.960 0.000 0.000 0.232 16 G C 0.183 174.942 174.900 -0.235 0.000 0.986 16 G CA 0.335 45.236 45.100 -0.333 0.000 0.643 16 G HN 0.907 nan 8.290 nan 0.000 0.522 17 H N -2.614 116.373 119.070 -0.138 0.000 2.932 17 H HA 0.658 5.214 4.556 -0.000 0.000 0.307 17 H C -1.438 173.912 175.328 0.037 0.000 1.391 17 H CA -0.260 55.758 56.048 -0.050 0.000 1.130 17 H CB 1.003 30.733 29.762 -0.053 0.000 1.836 17 H HN 0.093 nan 8.280 nan 0.000 0.522 18 T N 1.950 116.663 114.554 0.265 0.000 2.809 18 T HA 0.474 4.824 4.350 0.000 0.000 0.296 18 T C -0.078 174.745 174.700 0.205 0.000 1.015 18 T CA -0.394 61.815 62.100 0.183 0.000 0.954 18 T CB -0.312 68.630 68.868 0.123 0.000 0.950 18 T HN 0.771 nan 8.240 nan 0.000 0.450 19 C N 2.831 122.285 119.300 0.257 0.000 3.080 19 C HA 0.703 5.163 4.460 0.000 0.000 0.307 19 C C -1.964 173.144 174.990 0.197 0.000 1.311 19 C CA -2.210 56.919 59.018 0.185 0.000 1.533 19 C CB 1.495 29.359 27.740 0.207 0.000 1.970 19 C HN 0.430 nan 8.230 nan 0.000 0.467 20 P HA -0.104 nan 4.420 nan 0.000 0.218 20 P C 1.164 178.583 177.300 0.199 0.000 1.149 20 P CA 1.615 64.824 63.100 0.182 0.000 0.817 20 P CB 0.063 31.858 31.700 0.158 0.000 0.785 21 D N -0.870 119.648 120.400 0.197 0.000 2.149 21 D HA -0.121 4.519 4.640 0.000 0.000 0.201 21 D C 1.790 178.197 176.300 0.177 0.000 0.972 21 D CA 0.779 54.911 54.000 0.221 0.000 0.835 21 D CB -0.136 40.816 40.800 0.255 0.000 0.966 21 D HN -0.016 nan 8.370 nan 0.000 0.476 22 I N 1.170 121.800 120.570 0.099 0.000 2.394 22 I HA -0.169 4.001 4.170 0.000 0.000 0.251 22 I C 2.243 178.466 176.117 0.177 0.000 1.136 22 I CA 1.014 62.304 61.300 -0.016 0.000 1.425 22 I CB -0.327 37.523 38.000 -0.249 0.000 1.079 22 I HN -0.056 nan 8.210 nan 0.000 0.425 23 A N 0.099 123.080 122.820 0.268 0.000 1.902 23 A HA -0.197 4.123 4.320 0.000 0.000 0.217 23 A C 2.374 180.109 177.584 0.253 0.000 1.181 23 A CA 1.864 54.105 52.037 0.340 0.000 0.623 23 A CB -1.072 18.084 19.000 0.260 0.000 0.818 23 A HN 0.541 nan 8.150 nan 0.000 0.443 24 L N -0.523 120.854 121.223 0.256 0.000 2.083 24 L HA -0.095 4.245 4.340 0.000 0.000 0.209 24 L C 2.372 179.431 176.870 0.314 0.000 1.083 24 L CA 1.742 56.794 54.840 0.355 0.000 0.752 24 L CB -0.507 41.765 42.059 0.355 0.000 0.899 24 L HN 0.379 nan 8.230 nan 0.000 0.433 25 G N -1.481 107.443 108.800 0.207 0.000 2.403 25 G HA2 -0.350 3.610 3.960 0.000 0.000 0.216 25 G HA3 -0.350 3.610 3.960 0.000 0.000 0.216 25 G C 1.389 176.342 174.900 0.088 0.000 1.154 25 G CA 0.752 45.903 45.100 0.085 0.000 0.784 25 G HN 0.508 nan 8.290 nan 0.000 0.538 26 Y N 1.549 121.881 120.300 0.054 0.000 2.165 26 Y HA -0.092 4.458 4.550 0.001 0.000 0.286 26 Y C 2.966 178.843 175.900 -0.039 0.000 1.155 26 Y CA 1.839 59.977 58.100 0.064 0.000 1.164 26 Y CB -0.082 38.535 38.460 0.262 0.000 0.978 26 Y HN 0.061 nan 8.280 nan 0.000 0.513 27 R N -0.493 119.978 120.500 -0.047 0.000 2.073 27 R HA -0.124 4.216 4.340 0.000 0.000 0.229 27 R C 2.121 178.299 176.300 -0.204 0.000 1.120 27 R CA 1.400 57.335 56.100 -0.276 0.000 0.967 27 R CB -0.322 29.613 30.300 -0.609 0.000 0.862 27 R HN 0.334 nan 8.270 nan 0.000 0.436 28 I N 1.066 121.615 120.570 -0.036 0.000 2.163 28 I HA -0.245 3.925 4.170 0.000 0.000 0.243 28 I C 2.573 178.405 176.117 -0.476 0.000 1.085 28 I CA 1.430 62.596 61.300 -0.223 0.000 1.347 28 I CB -1.340 36.556 38.000 -0.173 0.000 1.044 28 I HN 0.142 nan 8.210 nan 0.000 0.408 29 A N 0.166 122.792 122.820 -0.323 0.000 1.908 29 A HA -0.265 4.055 4.320 0.000 0.000 0.218 29 A C 2.276 179.594 177.584 -0.443 0.000 1.181 29 A CA 1.665 53.501 52.037 -0.334 0.000 0.627 29 A CB -0.723 18.164 19.000 -0.187 0.000 0.818 29 A HN 0.508 nan 8.150 nan 0.000 0.445 30 Q N -0.639 118.874 119.800 -0.479 0.000 2.061 30 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 30 Q C 2.160 177.911 176.000 -0.415 0.000 0.984 30 Q CA 1.682 57.209 55.803 -0.460 0.000 0.846 30 Q CB -0.324 28.101 28.738 -0.522 0.000 0.902 30 Q HN 0.707 nan 8.270 nan 0.000 0.421 31 L N -0.226 120.715 121.223 -0.470 0.000 2.093 31 L HA -0.150 4.190 4.340 0.000 0.000 0.208 31 L C 2.496 179.016 176.870 -0.583 0.000 1.085 31 L CA 0.824 55.390 54.840 -0.457 0.000 0.755 31 L CB -0.566 41.240 42.059 -0.421 0.000 0.904 31 L HN 0.212 nan 8.230 nan 0.000 0.435 32 A N -0.327 121.930 122.820 -0.939 0.000 1.902 32 A HA -0.286 4.034 4.320 0.000 0.000 0.217 32 A C 2.267 179.503 177.584 -0.580 0.000 1.181 32 A CA 1.838 53.303 52.037 -0.952 0.000 0.623 32 A CB -0.598 17.352 19.000 -1.750 0.000 0.818 32 A HN 0.484 nan 8.150 nan 0.000 0.443 33 Q N -0.560 118.965 119.800 -0.458 0.000 2.135 33 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 33 Q C 2.322 178.194 176.000 -0.213 0.000 0.981 33 Q CA 1.840 57.477 55.803 -0.277 0.000 0.856 33 Q CB -0.145 28.459 28.738 -0.222 0.000 0.902 33 Q HN 0.682 nan 8.270 nan 0.000 0.425 34 R N 0.175 120.536 120.500 -0.232 0.000 2.062 34 R HA -0.068 4.272 4.340 0.000 0.000 0.231 34 R C 0.517 176.723 176.300 -0.157 0.000 1.136 34 R CA 0.866 56.865 56.100 -0.169 0.000 0.948 34 R CB 0.089 30.288 30.300 -0.167 0.000 0.845 34 R HN 0.227 nan 8.270 nan 0.000 0.430 38 I N 1.358 121.963 120.570 0.058 0.000 2.496 38 I HA 0.234 4.404 4.170 0.000 0.000 0.285 38 I C 1.326 177.313 176.117 -0.217 0.000 1.080 38 I CA -0.389 60.892 61.300 -0.032 0.000 1.404 38 I CB 0.983 38.955 38.000 -0.046 0.000 1.403 38 I HN 0.420 nan 8.210 nan 0.000 0.539 39 R N 8.967 129.211 120.500 -0.426 0.000 2.486 39 R HA 0.008 4.348 4.340 0.000 0.000 0.303 39 R C -1.419 174.570 176.300 -0.518 0.000 0.958 39 R CA -0.772 54.765 56.100 -0.937 0.000 1.077 39 R CB 0.571 30.496 30.300 -0.625 0.000 0.921 39 R HN 0.430 nan 8.270 nan 0.000 0.406 40 P HA 0.079 nan 4.420 nan 0.000 0.231 40 P C -0.676 176.524 177.300 -0.166 0.000 1.168 40 P CA 0.653 63.609 63.100 -0.240 0.000 0.779 40 P CB 0.575 32.172 31.700 -0.171 0.000 0.844 41 A N -0.411 122.299 122.820 -0.183 0.000 2.612 41 A HA 0.544 4.864 4.320 0.000 0.000 0.293 41 A C -2.465 175.056 177.584 -0.106 0.000 1.075 41 A CA -1.032 50.938 52.037 -0.111 0.000 0.680 41 A CB 0.604 19.558 19.000 -0.076 0.000 1.279 41 A HN -0.309 nan 8.150 nan 0.000 0.411 42 P HA -0.073 nan 4.420 nan 0.000 0.218 42 P C 0.886 178.163 177.300 -0.038 0.000 1.149 42 P CA 1.815 64.884 63.100 -0.052 0.000 0.817 42 P CB -0.135 31.544 31.700 -0.034 0.000 0.785 43 D N -3.198 117.183 120.400 -0.031 0.000 2.349 43 D HA 0.054 4.694 4.640 0.000 0.000 0.224 43 D C 0.821 177.117 176.300 -0.007 0.000 1.029 43 D CA -0.217 53.775 54.000 -0.012 0.000 0.879 43 D CB -0.740 40.057 40.800 -0.005 0.000 0.906 43 D HN 0.080 nan 8.370 nan 0.000 0.528 44 S N 0.026 115.704 115.700 -0.038 0.000 2.528 44 S HA 0.234 4.704 4.470 0.000 0.000 0.277 44 S C -0.380 174.247 174.600 0.045 0.000 1.297 44 S CA -0.576 57.609 58.200 -0.025 0.000 1.052 44 S CB 0.986 64.100 63.200 -0.144 0.000 0.917 44 S HN 0.550 nan 8.310 nan 0.000 0.492 45 E N 2.854 123.131 120.200 0.127 0.000 2.212 45 E HA 0.362 4.712 4.350 0.000 0.000 0.268 45 E C -1.144 175.622 176.600 0.277 0.000 0.902 45 E CA -0.825 55.680 56.400 0.174 0.000 0.779 45 E CB 1.383 31.153 29.700 0.117 0.000 1.172 45 E HN 0.702 nan 8.360 nan 0.000 0.409 46 C N 6.521 125.984 119.300 0.272 0.000 2.464 46 C HA 0.393 4.853 4.460 0.000 0.000 0.370 46 C C -0.341 174.711 174.990 0.104 0.000 1.267 46 C CA -0.457 58.650 59.018 0.148 0.000 1.781 46 C CB -1.643 26.145 27.740 0.081 0.000 2.431 46 C HN 0.547 nan 8.230 nan 0.000 0.556 47 L N 6.765 128.053 121.223 0.108 0.000 2.325 47 L HA 0.753 5.093 4.340 0.000 0.000 0.278 47 L C -0.387 176.490 176.870 0.011 0.000 1.023 47 L CA -0.621 54.268 54.840 0.082 0.000 0.811 47 L CB 1.573 43.713 42.059 0.136 0.000 1.249 47 L HN 0.316 nan 8.230 nan 0.000 0.431 48 V N 2.398 122.260 119.914 -0.086 0.000 2.638 48 V HA 0.370 4.490 4.120 0.000 0.000 0.306 48 V C -0.406 175.578 176.094 -0.183 0.000 1.052 48 V CA -0.811 61.333 62.300 -0.260 0.000 0.885 48 V CB 2.127 33.678 31.823 -0.454 0.000 0.999 48 V HN 0.660 nan 8.190 nan 0.000 0.424 49 K N 3.316 123.607 120.400 -0.181 0.000 2.307 49 K HA 0.821 5.142 4.320 0.000 0.000 0.263 49 K C -0.557 175.897 176.600 -0.244 0.000 0.973 49 K CA -0.345 55.812 56.287 -0.216 0.000 0.846 49 K CB 1.558 33.932 32.500 -0.210 0.000 1.100 49 K HN 0.886 nan 8.250 nan 0.000 0.438 50 A N 3.968 126.614 122.820 -0.290 0.000 2.330 50 A HA 0.390 4.710 4.320 0.000 0.000 0.327 50 A C -0.959 176.358 177.584 -0.445 0.000 1.155 50 A CA -0.644 51.253 52.037 -0.233 0.000 0.803 50 A CB 0.421 19.422 19.000 0.002 0.000 1.208 50 A HN 0.882 nan 8.150 nan 0.000 0.477 51 Y N 1.011 121.110 120.300 -0.335 0.000 2.468 51 Y HA 0.298 4.849 4.550 0.000 0.000 0.268 51 Y C 1.209 176.939 175.900 -0.284 0.000 1.177 51 Y CA 0.854 58.795 58.100 -0.264 0.000 1.265 51 Y CB 0.822 39.142 38.460 -0.233 0.000 1.103 51 Y HN 0.632 nan 8.280 nan 0.000 0.522 52 T N -0.188 114.223 114.554 -0.238 0.000 2.889 52 T HA 0.212 4.563 4.350 0.000 0.000 0.315 52 T C -1.768 172.836 174.700 -0.160 0.000 1.291 52 T CA -0.736 61.223 62.100 -0.235 0.000 1.028 52 T CB 1.704 70.363 68.868 -0.348 0.000 1.235 52 T HN 0.071 nan 8.240 nan 0.000 0.491 53 Q N 2.441 122.182 119.800 -0.098 0.000 2.303 53 Q HA 0.653 4.993 4.340 0.000 0.000 0.257 53 Q C -0.688 175.322 176.000 0.018 0.000 0.941 53 Q CA -0.386 55.403 55.803 -0.024 0.000 0.931 53 Q CB 0.661 29.390 28.738 -0.015 0.000 1.215 53 Q HN 0.791 nan 8.270 nan 0.000 0.437 54 S N 1.333 117.070 115.700 0.062 0.000 2.688 54 S HA 0.272 4.742 4.470 0.000 0.000 0.275 54 S C 0.685 175.380 174.600 0.159 0.000 1.175 54 S CA -0.691 57.589 58.200 0.133 0.000 0.818 54 S CB 0.449 63.756 63.200 0.179 0.000 1.157 54 S HN 0.760 nan 8.310 nan 0.000 0.482 55 C N 1.301 120.717 119.300 0.194 0.000 2.391 55 C HA -0.030 4.431 4.460 0.000 0.000 0.276 55 C C 3.221 178.191 174.990 -0.035 0.000 1.217 55 C CA 1.627 60.714 59.018 0.115 0.000 1.766 55 C CB -2.126 25.679 27.740 0.108 0.000 2.046 55 C HN 0.997 nan 8.230 nan 0.000 0.475 56 A N 0.562 123.431 122.820 0.081 0.000 1.971 56 A HA -0.233 4.087 4.320 0.000 0.000 0.222 56 A C 2.044 179.646 177.584 0.030 0.000 1.182 56 A CA 1.949 54.033 52.037 0.079 0.000 0.649 56 A CB -0.727 18.399 19.000 0.210 0.000 0.818 56 A HN 0.696 nan 8.150 nan 0.000 0.458 57 L N -0.800 120.465 121.223 0.071 0.000 2.191 57 L HA -0.200 4.140 4.340 0.000 0.000 0.212 57 L C 1.903 178.817 176.870 0.073 0.000 1.103 57 L CA 1.331 56.211 54.840 0.067 0.000 0.769 57 L CB -0.727 41.385 42.059 0.088 0.000 0.908 57 L HN 0.309 nan 8.230 nan 0.000 0.438 58 D N 0.366 120.831 120.400 0.108 0.000 2.144 58 D HA -0.132 4.508 4.640 0.000 0.000 0.199 58 D C 2.252 178.611 176.300 0.099 0.000 0.984 58 D CA 1.399 55.536 54.000 0.228 0.000 0.834 58 D CB 0.056 41.097 40.800 0.401 0.000 0.955 58 D HN 0.302 nan 8.370 nan 0.000 0.465 59 A N 0.533 123.377 122.820 0.040 0.000 1.930 59 A HA -0.117 4.203 4.320 0.000 0.000 0.217 59 A C 2.341 179.924 177.584 -0.001 0.000 1.175 59 A CA 0.772 52.834 52.037 0.041 0.000 0.627 59 A CB -0.606 18.450 19.000 0.093 0.000 0.815 59 A HN 0.185 nan 8.150 nan 0.000 0.443 60 I N -0.529 120.037 120.570 -0.008 0.000 2.179 60 I HA -0.314 3.857 4.170 0.000 0.000 0.242 60 I C 2.817 178.920 176.117 -0.023 0.000 1.088 60 I CA 1.474 62.778 61.300 0.005 0.000 1.357 60 I CB -0.473 37.529 38.000 0.003 0.000 1.051 60 I HN 0.431 nan 8.210 nan 0.000 0.409 61 Q N 0.091 119.861 119.800 -0.051 0.000 2.077 61 Q HA -0.207 4.133 4.340 0.000 0.000 0.206 61 Q C 2.428 178.303 176.000 -0.208 0.000 0.989 61 Q CA 1.800 57.532 55.803 -0.118 0.000 0.853 61 Q CB -0.271 28.385 28.738 -0.137 0.000 0.907 61 Q HN 0.401 nan 8.270 nan 0.000 0.418 62 V N 0.661 120.410 119.914 -0.275 0.000 2.323 62 V HA -0.205 3.915 4.120 0.000 0.000 0.244 62 V C 2.075 178.094 176.094 -0.126 0.000 1.041 62 V CA 1.474 63.606 62.300 -0.281 0.000 1.025 62 V CB -0.285 31.368 31.823 -0.283 0.000 0.656 62 V HN 0.310 nan 8.190 nan 0.000 0.451 63 L N -0.518 120.660 121.223 -0.073 0.000 2.253 63 L HA 0.097 4.437 4.340 0.000 0.000 0.205 63 L C 1.722 178.566 176.870 -0.044 0.000 1.078 63 L CA 1.050 55.860 54.840 -0.051 0.000 0.805 63 L CB -0.347 41.676 42.059 -0.060 0.000 0.963 63 L HN 0.371 nan 8.230 nan 0.000 0.459 64 N N -0.378 118.308 118.700 -0.023 0.000 2.336 64 N HA -0.010 4.730 4.740 0.000 0.000 0.189 64 N C -0.394 175.134 175.510 0.030 0.000 1.113 64 N CA -0.142 52.918 53.050 0.017 0.000 0.858 64 N CB 0.352 38.906 38.487 0.113 0.000 0.970 64 N HN -0.049 nan 8.380 nan 0.000 0.471 65 K N -0.196 120.201 120.400 -0.006 0.000 3.148 65 K HA -0.201 4.120 4.320 0.000 0.000 0.267 65 K C -0.842 175.768 176.600 0.016 0.000 0.996 65 K CA 0.552 56.835 56.287 -0.006 0.000 0.737 65 K CB -2.256 30.255 32.500 0.019 0.000 1.308 65 K HN 0.343 nan 8.250 nan 0.000 0.470 66 A N 1.075 123.898 122.820 0.004 0.000 2.431 66 A HA 0.513 4.833 4.320 0.000 0.000 0.318 66 A C 0.490 178.065 177.584 -0.015 0.000 1.330 66 A CA 0.024 52.065 52.037 0.007 0.000 0.804 66 A CB 0.741 19.742 19.000 0.003 0.000 1.135 66 A HN 0.362 nan 8.150 nan 0.000 0.483 67 T N -0.507 114.040 114.554 -0.012 0.000 2.945 67 T HA 0.532 4.882 4.350 0.000 0.000 0.286 67 T C 1.061 175.748 174.700 -0.021 0.000 1.025 67 T CA -0.729 61.360 62.100 -0.018 0.000 1.039 67 T CB 0.685 69.542 68.868 -0.019 0.000 1.068 67 T HN 0.223 nan 8.240 nan 0.000 0.497 68 I N 1.451 122.006 120.570 -0.025 0.000 2.315 68 I HA -0.006 4.164 4.170 0.000 0.000 0.248 68 I C 2.735 178.776 176.117 -0.126 0.000 1.117 68 I CA 1.740 62.995 61.300 -0.074 0.000 1.404 68 I CB -1.646 36.323 38.000 -0.051 0.000 1.071 68 I HN 0.983 nan 8.210 nan 0.000 0.419 69 G N 0.869 109.634 108.800 -0.058 0.000 2.432 69 G HA2 -0.211 3.749 3.960 0.000 0.000 0.219 69 G HA3 -0.211 3.749 3.960 0.000 0.000 0.219 69 G C 1.661 176.559 174.900 -0.003 0.000 1.135 69 G CA 0.153 45.227 45.100 -0.043 0.000 0.767 69 G HN 0.240 nan 8.290 nan 0.000 0.550 70 R N -0.292 120.220 120.500 0.020 0.000 2.310 70 R HA 0.088 4.428 4.340 0.000 0.000 0.202 70 R C 0.311 176.713 176.300 0.170 0.000 0.933 70 R CA 0.021 56.173 56.100 0.087 0.000 1.054 70 R CB -0.461 29.874 30.300 0.058 0.000 0.985 70 R HN 0.567 nan 8.270 nan 0.000 0.489 71 H N -1.645 117.430 119.070 0.008 0.000 2.861 71 H HA -0.215 4.341 4.556 0.000 0.000 0.289 71 H C 1.052 176.381 175.328 0.002 0.000 1.176 71 H CA 0.746 56.796 56.048 0.002 0.000 1.146 71 H CB -1.210 28.554 29.762 0.003 0.000 1.330 71 H HN 0.383 nan 8.280 nan 0.000 0.379 72 A N -0.335 122.529 122.820 0.073 0.000 2.115 72 A HA 0.301 4.621 4.320 0.000 0.000 0.211 72 A C 0.751 178.339 177.584 0.008 0.000 1.169 72 A CA 0.208 52.276 52.037 0.052 0.000 0.787 72 A CB 0.602 19.634 19.000 0.053 0.000 0.858 72 A HN 0.173 nan 8.150 nan 0.000 0.474 73 L N 0.868 122.081 121.223 -0.017 0.000 2.272 73 L HA 0.617 4.957 4.340 0.000 0.000 0.289 73 L C -1.005 175.831 176.870 -0.057 0.000 1.032 73 L CA -0.423 54.388 54.840 -0.048 0.000 0.810 73 L CB 0.818 42.852 42.059 -0.041 0.000 1.205 73 L HN 0.204 nan 8.230 nan 0.000 0.422 74 I N 6.567 127.089 120.570 -0.080 0.000 2.382 74 I HA 0.389 4.559 4.170 0.000 0.000 0.286 74 I C -0.537 175.490 176.117 -0.151 0.000 1.002 74 I CA -0.312 60.931 61.300 -0.095 0.000 1.135 74 I CB 1.471 39.415 38.000 -0.094 0.000 1.288 74 I HN 0.483 nan 8.210 nan 0.000 0.448 75 I N 5.942 126.429 120.570 -0.138 0.000 2.321 75 I HA 0.272 4.442 4.170 0.000 0.000 0.291 75 I C 0.132 176.127 176.117 -0.203 0.000 0.998 75 I CA -0.279 60.917 61.300 -0.173 0.000 1.227 75 I CB 1.282 39.213 38.000 -0.116 0.000 1.368 75 I HN 0.608 nan 8.210 nan 0.000 0.466 76 E N 5.801 125.816 120.200 -0.308 0.000 2.256 76 E HA 0.159 4.509 4.350 0.000 0.000 0.243 76 E C -0.597 175.880 176.600 -0.205 0.000 0.925 76 E CA -0.692 55.550 56.400 -0.264 0.000 0.748 76 E CB 0.753 30.235 29.700 -0.363 0.000 1.206 76 E HN 0.437 nan 8.360 nan 0.000 0.428 77 E N 2.662 122.759 120.200 -0.171 0.000 2.159 77 E HA 0.006 4.356 4.350 0.000 0.000 0.272 77 E C 0.143 176.594 176.600 -0.248 0.000 1.138 77 E CA 0.398 56.665 56.400 -0.222 0.000 0.915 77 E CB 0.467 30.028 29.700 -0.231 0.000 1.028 77 E HN 0.478 nan 8.360 nan 0.000 0.423 78 T N 1.137 115.567 114.554 -0.206 0.000 3.170 78 T HA 0.105 4.456 4.350 0.000 0.000 0.288 78 T C -0.097 174.555 174.700 -0.079 0.000 0.992 78 T CA -0.254 61.772 62.100 -0.123 0.000 0.909 78 T CB -0.166 68.731 68.868 0.048 0.000 1.133 78 T HN 0.615 nan 8.240 nan 0.000 0.530 79 H N 0.881 119.952 119.070 0.001 0.000 2.862 79 H HA -0.115 4.441 4.556 0.000 0.000 0.290 79 H C -0.249 175.089 175.328 0.016 0.000 1.211 79 H CA 0.816 56.865 56.048 0.002 0.000 1.140 79 H CB -1.664 28.118 29.762 0.033 0.000 1.341 79 H HN 0.619 nan 8.280 nan 0.000 0.392 80 R N 0.004 120.523 120.500 0.032 0.000 2.534 80 R HA 0.449 4.789 4.340 0.000 0.000 0.301 80 R C -0.258 175.987 176.300 -0.091 0.000 0.961 80 R CA -0.716 55.404 56.100 0.034 0.000 0.871 80 R CB 1.533 31.823 30.300 -0.017 0.000 1.170 80 R HN -0.058 nan 8.270 nan 0.000 0.446 84 Q N 3.200 123.165 119.800 0.275 0.000 2.322 84 Q HA 0.659 4.999 4.340 0.000 0.000 0.265 84 Q C -1.589 174.483 176.000 0.120 0.000 0.985 84 Q CA -0.749 55.224 55.803 0.283 0.000 0.849 84 Q CB 2.092 30.958 28.738 0.214 0.000 1.274 84 Q HN 0.473 nan 8.270 nan 0.000 0.449 85 F N 1.037 121.165 119.950 0.297 0.000 2.469 85 F HA 0.423 4.950 4.527 -0.000 0.000 0.332 85 F C -0.123 175.828 175.800 0.252 0.000 1.103 85 F CA -0.710 57.421 58.000 0.218 0.000 0.979 85 F CB 1.529 40.633 39.000 0.173 0.000 1.137 85 F HN 0.529 nan 8.300 nan 0.000 0.463 86 H N 2.173 121.358 119.070 0.191 0.000 2.966 86 H HA 0.470 5.026 4.556 0.000 0.000 0.347 86 H C -1.741 173.653 175.328 0.109 0.000 1.048 86 H CA -0.974 55.170 56.048 0.160 0.000 1.295 86 H CB 0.873 30.716 29.762 0.135 0.000 1.744 86 H HN 0.351 nan 8.280 nan 0.000 0.513 87 F N 3.429 123.220 119.950 -0.265 0.000 2.420 87 F HA 0.216 4.743 4.527 -0.000 0.000 0.352 87 F C 0.946 176.380 175.800 -0.608 0.000 1.108 87 F CA -0.369 57.463 58.000 -0.280 0.000 1.162 87 F CB 1.037 39.959 39.000 -0.131 0.000 1.118 87 F HN 0.565 nan 8.300 nan 0.000 0.510 88 T N -0.220 114.303 114.554 -0.052 0.000 2.940 88 T HA 0.416 4.766 4.350 0.000 0.000 0.309 88 T C 1.163 175.874 174.700 0.018 0.000 1.056 88 T CA 0.125 62.234 62.100 0.014 0.000 1.137 88 T CB 1.019 69.962 68.868 0.125 0.000 0.976 88 T HN 1.203 nan 8.240 nan 0.000 0.547 89 G N 1.779 110.633 108.800 0.090 0.000 2.217 89 G HA2 -0.252 3.708 3.960 0.000 0.000 0.246 89 G HA3 -0.252 3.708 3.960 0.000 0.000 0.246 89 G C 0.361 175.307 174.900 0.076 0.000 0.990 89 G CA 0.657 45.800 45.100 0.071 0.000 0.627 89 G HN 1.561 nan 8.290 nan 0.000 0.522 90 T N -2.638 111.957 114.554 0.068 0.000 2.884 90 T HA 0.663 5.013 4.350 0.000 0.000 0.277 90 T C 0.918 175.767 174.700 0.247 0.000 0.976 90 T CA 0.403 62.574 62.100 0.119 0.000 0.956 90 T CB 1.548 70.484 68.868 0.113 0.000 1.113 90 T HN 0.178 nan 8.240 nan 0.000 0.554 91 Q N -0.076 119.842 119.800 0.196 0.000 2.282 91 Q HA 0.233 4.573 4.340 0.000 0.000 0.206 91 Q C -0.647 175.443 176.000 0.150 0.000 0.878 91 Q CA -0.105 55.794 55.803 0.160 0.000 0.944 91 Q CB 0.485 29.275 28.738 0.088 0.000 1.100 91 Q HN 0.617 nan 8.270 nan 0.000 0.509 92 D N 0.493 121.023 120.400 0.217 0.000 2.481 92 D HA 0.386 5.026 4.640 0.000 0.000 0.244 92 D C -0.599 175.813 176.300 0.188 0.000 1.057 92 D CA -0.436 53.620 54.000 0.092 0.000 0.848 92 D CB 2.221 43.000 40.800 -0.034 0.000 1.388 92 D HN -0.005 nan 8.370 nan 0.000 0.475 93 I N 1.498 122.080 120.570 0.020 0.000 2.377 93 I HA 0.106 4.276 4.170 0.000 0.000 0.293 93 I C -0.025 176.045 176.117 -0.079 0.000 0.987 93 I CA -0.658 60.690 61.300 0.079 0.000 1.185 93 I CB 1.242 39.275 38.000 0.055 0.000 1.341 93 I HN 0.144 nan 8.210 nan 0.000 0.455 94 H N 6.604 125.807 119.070 0.222 0.000 2.641 94 H HA 0.236 4.792 4.556 0.000 0.000 0.295 94 H C -0.655 174.815 175.328 0.237 0.000 1.070 94 H CA -0.301 55.886 56.048 0.232 0.000 1.257 94 H CB 1.262 31.244 29.762 0.365 0.000 1.393 94 H HN 0.531 nan 8.280 nan 0.000 0.464 95 Q N 3.686 123.492 119.800 0.010 0.000 2.307 95 Q HA 0.357 4.697 4.340 0.000 0.000 0.262 95 Q C -1.486 174.439 176.000 -0.123 0.000 0.961 95 Q CA -0.760 55.087 55.803 0.073 0.000 0.882 95 Q CB 0.813 29.548 28.738 -0.004 0.000 1.264 95 Q HN 0.380 nan 8.270 nan 0.000 0.446 96 F N 1.461 121.645 119.950 0.389 0.000 2.493 96 F HA 0.407 4.935 4.527 0.001 0.000 0.329 96 F C -0.259 175.721 175.800 0.299 0.000 1.126 96 F CA -0.629 57.578 58.000 0.345 0.000 0.937 96 F CB 2.503 41.730 39.000 0.378 0.000 1.146 96 F HN 0.300 nan 8.300 nan 0.000 0.442 97 T N 3.114 117.871 114.554 0.339 0.000 2.809 97 T HA 0.422 4.772 4.350 0.000 0.000 0.284 97 T C -0.320 174.471 174.700 0.152 0.000 0.992 97 T CA -0.603 61.635 62.100 0.230 0.000 0.957 97 T CB 1.354 70.314 68.868 0.154 0.000 0.942 97 T HN 0.228 nan 8.240 nan 0.000 0.439 98 V N 3.439 123.425 119.914 0.120 0.000 2.655 98 V HA 0.142 4.263 4.120 0.000 0.000 0.300 98 V C 1.138 177.200 176.094 -0.053 0.000 1.044 98 V CA -0.310 61.929 62.300 -0.102 0.000 1.095 98 V CB 1.307 33.084 31.823 -0.076 0.000 0.952 98 V HN 1.032 nan 8.190 nan 0.000 0.485 99 S N 6.514 122.153 115.700 -0.101 0.000 2.575 99 S HA 0.073 4.544 4.470 0.000 0.000 0.295 99 S C -1.165 173.443 174.600 0.013 0.000 1.267 99 S CA -0.713 57.480 58.200 -0.011 0.000 1.074 99 S CB 0.663 63.870 63.200 0.011 0.000 0.829 99 S HN 0.640 nan 8.310 nan 0.000 0.497 100 P HA -0.052 nan 4.420 nan 0.000 0.219 100 P C 1.262 178.593 177.300 0.051 0.000 1.146 100 P CA 1.461 64.583 63.100 0.036 0.000 0.808 100 P CB -0.061 31.658 31.700 0.031 0.000 0.779 101 A N -0.734 122.124 122.820 0.064 0.000 1.969 101 A HA -0.115 4.205 4.320 0.000 0.000 0.218 101 A C 2.280 179.960 177.584 0.159 0.000 1.169 101 A CA 1.435 53.528 52.037 0.094 0.000 0.635 101 A CB -1.559 17.493 19.000 0.086 0.000 0.810 101 A HN 0.043 nan 8.150 nan 0.000 0.445 102 V N 0.140 120.158 119.914 0.173 0.000 2.307 102 V HA -0.238 3.882 4.120 0.000 0.000 0.245 102 V C 2.540 178.769 176.094 0.226 0.000 1.045 102 V CA 1.917 64.394 62.300 0.296 0.000 1.024 102 V CB -0.757 31.192 31.823 0.211 0.000 0.651 102 V HN 0.578 nan 8.190 nan 0.000 0.449 103 L N -0.005 121.263 121.223 0.075 0.000 2.046 103 L HA -0.207 4.133 4.340 0.000 0.000 0.208 103 L C 2.318 179.203 176.870 0.025 0.000 1.077 103 L CA 2.114 56.949 54.840 -0.008 0.000 0.747 103 L CB -0.702 41.314 42.059 -0.071 0.000 0.896 103 L HN 0.403 nan 8.230 nan 0.000 0.432 104 D N -0.744 119.688 120.400 0.053 0.000 2.097 104 D HA -0.279 4.361 4.640 0.000 0.000 0.195 104 D C 2.160 178.478 176.300 0.029 0.000 0.989 104 D CA 1.329 55.354 54.000 0.041 0.000 0.827 104 D CB 0.122 40.955 40.800 0.054 0.000 0.966 104 D HN 0.325 nan 8.370 nan 0.000 0.456 105 H N -0.227 118.819 119.070 -0.039 0.000 2.357 105 H HA 0.012 4.568 4.556 0.000 0.000 0.301 105 H C 2.035 177.264 175.328 -0.165 0.000 1.082 105 H CA 1.424 57.383 56.048 -0.148 0.000 1.342 105 H CB -0.344 29.230 29.762 -0.313 0.000 1.389 105 H HN 0.176 nan 8.280 nan 0.000 0.511 106 L N 0.136 121.263 121.223 -0.160 0.000 2.042 106 L HA -0.189 4.151 4.340 0.000 0.000 0.210 106 L C 2.396 179.181 176.870 -0.142 0.000 1.076 106 L CA 1.814 56.568 54.840 -0.144 0.000 0.749 106 L CB -0.425 41.648 42.059 0.023 0.000 0.893 106 L HN 0.434 nan 8.230 nan 0.000 0.432 107 E N -0.430 119.714 120.200 -0.093 0.000 2.118 107 E HA -0.227 4.123 4.350 0.000 0.000 0.195 107 E C 2.079 178.617 176.600 -0.104 0.000 0.992 107 E CA 1.828 58.188 56.400 -0.068 0.000 0.804 107 E CB -0.170 29.512 29.700 -0.030 0.000 0.741 107 E HN 0.587 nan 8.360 nan 0.000 0.458 108 T N -0.683 113.773 114.554 -0.163 0.000 2.977 108 T HA -0.086 4.264 4.350 0.000 0.000 0.271 108 T C 1.650 176.238 174.700 -0.186 0.000 1.105 108 T CA 0.670 62.671 62.100 -0.165 0.000 1.116 108 T CB -0.200 68.560 68.868 -0.179 0.000 0.878 108 T HN 0.092 nan 8.240 nan 0.000 0.509 109 L N -0.341 120.744 121.223 -0.229 0.000 2.591 109 L HA 0.307 4.647 4.340 0.000 0.000 0.228 109 L C 1.104 177.918 176.870 -0.093 0.000 1.133 109 L CA 0.012 54.749 54.840 -0.172 0.000 0.880 109 L CB -0.136 41.805 42.059 -0.197 0.000 1.033 109 L HN 0.089 nan 8.230 nan 0.000 0.450 110 R N -0.326 120.129 120.500 -0.075 0.000 2.387 110 R HA 0.628 4.968 4.340 0.000 0.000 0.314 110 R C -0.421 175.858 176.300 -0.036 0.000 0.958 110 R CA -0.243 55.832 56.100 -0.043 0.000 0.846 110 R CB 1.055 31.340 30.300 -0.026 0.000 1.147 110 R HN 0.136 nan 8.270 nan 0.000 0.447 111 H N 2.004 121.057 119.070 -0.028 0.000 2.851 111 H HA 0.330 4.886 4.556 0.000 0.000 0.372 111 H C -2.260 173.058 175.328 -0.016 0.000 1.158 111 H CA -1.994 54.041 56.048 -0.022 0.000 1.159 111 H CB 1.456 31.204 29.762 -0.023 0.000 1.757 111 H HN 0.483 nan 8.280 nan 0.000 0.546 112 P HA 0.076 nan 4.420 nan 0.000 0.218 112 P C 0.561 177.856 177.300 -0.008 0.000 1.152 112 P CA 1.715 64.810 63.100 -0.009 0.000 0.826 112 P CB -0.033 31.663 31.700 -0.007 0.000 0.790 113 D N 0.727 121.122 120.400 -0.009 0.000 2.930 113 D HA 0.455 5.095 4.640 0.000 0.000 0.304 113 D C 0.288 176.583 176.300 -0.009 0.000 1.298 113 D CA -0.417 53.579 54.000 -0.008 0.000 0.949 113 D CB -0.702 nan 40.800 nan 0.000 1.013 113 D HN 0.026 nan 8.370 nan 0.000 0.510 114 L N 1.019 122.236 121.223 -0.011 0.000 2.399 114 L HA 0.465 4.805 4.340 0.000 0.000 0.266 114 L C 1.510 178.375 176.870 -0.010 0.000 1.114 114 L CA -0.874 53.959 54.840 -0.012 0.000 0.804 114 L CB 1.805 43.855 42.059 -0.014 0.000 1.146 114 L HN 0.451 nan 8.230 nan 0.000 0.451 115 S N 1.314 117.009 115.700 -0.009 0.000 2.579 115 S HA 0.150 4.620 4.470 0.000 0.000 0.275 115 S C -1.871 172.723 174.600 -0.009 0.000 1.345 115 S CA -0.972 57.224 58.200 -0.008 0.000 1.031 115 S CB 0.835 64.031 63.200 -0.006 0.000 0.892 115 S HN 0.423 nan 8.310 nan 0.000 0.529 116 P HA -0.097 nan 4.420 nan 0.000 0.218 116 P C 1.931 179.225 177.300 -0.009 0.000 1.148 116 P CA 0.834 63.928 63.100 -0.010 0.000 0.822 116 P CB -0.061 31.633 31.700 -0.009 0.000 0.784 117 R N 0.304 120.800 120.500 -0.007 0.000 2.062 117 R HA -0.098 4.242 4.340 0.000 0.000 0.229 117 R C 2.099 178.396 176.300 -0.005 0.000 1.128 117 R CA 1.832 57.929 56.100 -0.005 0.000 0.960 117 R CB -1.631 28.667 30.300 -0.003 0.000 0.855 117 R HN 0.307 nan 8.270 nan 0.000 0.432 118 E N -0.197 120.000 120.200 -0.006 0.000 2.085 118 E HA -0.191 4.160 4.350 0.000 0.000 0.194 118 E C 2.384 178.978 176.600 -0.010 0.000 0.994 118 E CA 1.807 58.202 56.400 -0.007 0.000 0.801 118 E CB -0.331 29.364 29.700 -0.009 0.000 0.743 118 E HN 0.381 nan 8.360 nan 0.000 0.453 119 R N 0.763 121.256 120.500 -0.012 0.000 2.073 119 R HA -0.221 4.119 4.340 0.000 0.000 0.234 119 R C 2.368 178.659 176.300 -0.015 0.000 1.134 119 R CA 1.707 57.798 56.100 -0.016 0.000 0.952 119 R CB -0.030 30.259 30.300 -0.018 0.000 0.850 119 R HN 0.016 nan 8.270 nan 0.000 0.433 120 Q N 0.634 120.426 119.800 -0.012 0.000 2.167 120 Q HA -0.092 4.248 4.340 0.000 0.000 0.202 120 Q C 1.477 177.478 176.000 0.001 0.000 0.970 120 Q CA 1.679 57.477 55.803 -0.009 0.000 0.855 120 Q CB -0.169 28.564 28.738 -0.008 0.000 0.911 120 Q HN 0.340 nan 8.270 nan 0.000 0.438 121 N N -0.003 118.697 118.700 0.001 0.000 2.104 121 N HA -0.135 4.605 4.740 0.000 0.000 0.190 121 N C 1.297 176.812 175.510 0.008 0.000 1.024 121 N CA 1.165 54.219 53.050 0.007 0.000 0.853 121 N CB -0.070 38.419 38.487 0.004 0.000 1.008 121 N HN 0.178 nan 8.380 nan 0.000 0.424 122 K N 0.597 120.996 120.400 -0.002 0.000 2.155 122 K HA 0.049 4.369 4.320 0.000 0.000 0.203 122 K C 2.048 178.650 176.600 0.004 0.000 1.052 122 K CA 0.276 56.557 56.287 -0.008 0.000 0.948 122 K CB -0.519 31.965 32.500 -0.027 0.000 0.728 122 K HN 0.035 nan 8.250 nan 0.000 0.448 123 V N 2.131 122.049 119.914 0.006 0.000 2.287 123 V HA -0.252 3.869 4.120 0.000 0.000 0.248 123 V C 2.446 178.570 176.094 0.049 0.000 1.053 123 V CA 1.607 63.920 62.300 0.021 0.000 1.027 123 V CB -0.470 31.354 31.823 0.001 0.000 0.646 123 V HN 0.202 nan 8.190 nan 0.000 0.447 124 L N -0.331 120.918 121.223 0.044 0.000 2.046 124 L HA -0.206 4.134 4.340 0.000 0.000 0.208 124 L C 2.595 179.507 176.870 0.069 0.000 1.077 124 L CA 1.983 56.858 54.840 0.058 0.000 0.747 124 L CB -0.631 41.455 42.059 0.045 0.000 0.896 124 L HN 0.438 nan 8.230 nan 0.000 0.432 125 E N 0.402 120.638 120.200 0.060 0.000 2.058 125 E HA -0.214 4.136 4.350 0.000 0.000 0.194 125 E C 2.170 178.846 176.600 0.128 0.000 0.997 125 E CA 1.379 57.826 56.400 0.079 0.000 0.801 125 E CB -0.189 29.541 29.700 0.049 0.000 0.746 125 E HN 0.460 nan 8.360 nan 0.000 0.450 126 G N 0.316 109.180 108.800 0.106 0.000 2.408 126 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 126 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 126 G C 1.656 176.686 174.900 0.216 0.000 1.150 126 G CA 0.820 46.018 45.100 0.164 0.000 0.776 126 G HN 0.230 nan 8.290 nan 0.000 0.542 127 V N 0.493 120.501 119.914 0.157 0.000 2.287 127 V HA -0.271 3.849 4.120 0.000 0.000 0.248 127 V C 2.775 178.933 176.094 0.107 0.000 1.053 127 V CA 2.374 64.763 62.300 0.148 0.000 1.027 127 V CB -0.543 31.371 31.823 0.152 0.000 0.646 127 V HN 0.485 nan 8.190 nan 0.000 0.447 128 Q N -1.226 118.635 119.800 0.101 0.000 2.119 128 Q HA -0.251 4.089 4.340 0.000 0.000 0.201 128 Q C 2.246 178.296 176.000 0.084 0.000 0.972 128 Q CA 2.041 57.879 55.803 0.058 0.000 0.847 128 Q CB -0.263 28.508 28.738 0.056 0.000 0.903 128 Q HN 0.773 nan 8.270 nan 0.000 0.433 129 Y N 0.431 120.760 120.300 0.048 0.000 2.128 129 Y HA -0.270 4.280 4.550 -0.000 0.000 0.284 129 Y C 1.929 177.864 175.900 0.057 0.000 1.154 129 Y CA 1.787 59.928 58.100 0.068 0.000 1.149 129 Y CB -0.486 38.064 38.460 0.151 0.000 0.976 129 Y HN -0.061 nan 8.280 nan 0.000 0.505 130 V N 0.752 120.650 119.914 -0.027 0.000 2.295 130 V HA -0.329 3.791 4.120 0.000 0.000 0.246 130 V C 2.470 178.426 176.094 -0.230 0.000 1.049 130 V CA 2.168 64.387 62.300 -0.135 0.000 1.024 130 V CB -0.771 31.085 31.823 0.055 0.000 0.648 130 V HN 0.479 nan 8.190 nan 0.000 0.447 131 L N 0.504 121.628 121.223 -0.165 0.000 2.291 131 L HA -0.087 4.253 4.340 0.000 0.000 0.214 131 L C 2.452 179.203 176.870 -0.199 0.000 1.120 131 L CA 1.705 56.418 54.840 -0.211 0.000 0.799 131 L CB -0.805 41.124 42.059 -0.216 0.000 0.925 131 L HN 0.576 nan 8.230 nan 0.000 0.446 132 T N -3.126 111.326 114.554 -0.169 0.000 3.081 132 T HA 0.172 4.522 4.350 0.000 0.000 0.250 132 T C 0.772 175.378 174.700 -0.157 0.000 1.100 132 T CA -0.272 61.745 62.100 -0.138 0.000 1.038 132 T CB -0.257 68.564 68.868 -0.079 0.000 0.962 132 T HN 0.022 nan 8.240 nan 0.000 0.516 133 L N 2.313 123.399 121.223 -0.227 0.000 2.525 133 L HA 0.159 4.499 4.340 0.000 0.000 0.278 133 L C 0.770 177.578 176.870 -0.103 0.000 1.218 133 L CA 0.009 54.742 54.840 -0.177 0.000 0.878 133 L CB 0.291 42.249 42.059 -0.169 0.000 1.127 133 L HN 0.306 nan 8.230 nan 0.000 0.492 134 E N 2.478 122.652 120.200 -0.044 0.000 2.390 134 E HA -0.019 4.331 4.350 0.000 0.000 0.261 134 E C 0.608 177.234 176.600 0.043 0.000 1.076 134 E CA -0.283 56.109 56.400 -0.013 0.000 0.905 134 E CB 0.813 30.514 29.700 0.001 0.000 0.984 134 E HN 0.567 nan 8.360 nan 0.000 0.427 135 E N 0.819 121.046 120.200 0.045 0.000 2.097 135 E HA -0.221 4.129 4.350 0.000 0.000 0.196 135 E C 2.042 178.743 176.600 0.169 0.000 1.000 135 E CA 1.744 58.215 56.400 0.117 0.000 0.804 135 E CB 0.002 29.746 29.700 0.074 0.000 0.740 135 E HN 0.502 nan 8.360 nan 0.000 0.454 136 S N 0.664 116.433 115.700 0.115 0.000 2.399 136 S HA -0.100 4.370 4.470 0.000 0.000 0.231 136 S C 2.123 176.795 174.600 0.121 0.000 1.022 136 S CA 0.927 59.197 58.200 0.117 0.000 0.983 136 S CB -0.069 63.181 63.200 0.083 0.000 0.803 136 S HN 0.296 nan 8.310 nan 0.000 0.480 137 A N 0.448 123.336 122.820 0.113 0.000 2.021 137 A HA 0.291 4.611 4.320 0.000 0.000 0.216 137 A C 1.799 179.468 177.584 0.142 0.000 1.163 137 A CA 0.666 52.765 52.037 0.102 0.000 0.676 137 A CB -0.693 18.346 19.000 0.066 0.000 0.818 137 A HN 0.534 nan 8.150 nan 0.000 0.453 138 F N 0.538 120.502 119.950 0.023 0.000 2.179 138 F HA 0.100 4.627 4.527 0.000 0.000 0.292 138 F C 0.946 176.807 175.800 0.101 0.000 1.089 138 F CA 0.521 58.538 58.000 0.028 0.000 1.295 138 F CB -0.096 38.904 39.000 -0.001 0.000 1.041 138 F HN 0.466 nan 8.300 nan 0.000 0.487 139 C N -1.207 118.085 119.300 -0.014 0.000 3.311 139 C HA 0.568 5.029 4.460 0.000 0.000 0.325 139 C C -1.050 174.047 174.990 0.178 0.000 1.352 139 C CA -1.017 57.977 59.018 -0.040 0.000 1.308 139 C CB 0.751 28.433 27.740 -0.098 0.000 1.619 139 C HN 0.503 nan 8.230 nan 0.000 0.469 140 H N 0.193 119.323 119.070 0.099 0.000 2.457 140 H HA 0.662 5.218 4.556 0.000 0.000 0.335 140 H C -1.579 173.836 175.328 0.144 0.000 1.115 140 H CA -0.175 55.937 56.048 0.108 0.000 1.219 140 H CB 1.209 30.998 29.762 0.045 0.000 1.471 140 H HN 0.822 nan 8.280 nan 0.000 0.491 141 Y N 4.448 124.323 120.300 -0.709 0.000 2.341 141 Y HA 0.381 4.931 4.550 0.000 0.000 0.338 141 Y C -1.439 174.037 175.900 -0.706 0.000 0.965 141 Y CA -1.043 56.664 58.100 -0.655 0.000 1.108 141 Y CB 1.211 39.400 38.460 -0.452 0.000 1.180 141 Y HN 0.669 nan 8.280 nan 0.000 0.458 142 D N 6.067 125.866 120.400 -1.001 0.000 2.505 142 D HA 0.197 4.837 4.640 0.000 0.000 0.249 142 D C -1.278 174.434 176.300 -0.981 0.000 1.082 142 D CA -0.742 52.756 54.000 -0.836 0.000 0.839 142 D CB 2.367 42.959 40.800 -0.348 0.000 1.317 142 D HN 0.499 nan 8.370 nan 0.000 0.497 143 K N 3.228 123.103 120.400 -0.875 0.000 2.263 143 K HA 0.452 4.772 4.320 0.000 0.000 0.272 143 K C -0.459 175.943 176.600 -0.330 0.000 1.033 143 K CA -0.478 55.471 56.287 -0.563 0.000 0.884 143 K CB 0.523 32.789 32.500 -0.390 0.000 1.107 143 K HN 0.534 nan 8.250 nan 0.000 0.460 144 I N 1.064 121.481 120.570 -0.254 0.000 2.785 144 I HA 0.574 4.744 4.170 0.000 0.000 0.302 144 I C -2.717 173.338 176.117 -0.103 0.000 1.069 144 I CA -3.333 57.875 61.300 -0.153 0.000 1.045 144 I CB 2.075 40.002 38.000 -0.122 0.000 1.236 144 I HN 0.374 nan 8.210 nan 0.000 0.429 145 P HA 0.382 nan 4.420 nan 0.000 0.267 145 P C -0.124 177.156 177.300 -0.033 0.000 1.209 145 P CA 0.333 63.412 63.100 -0.036 0.000 0.763 145 P CB 0.656 32.340 31.700 -0.026 0.000 0.816 146 G N 1.939 110.727 108.800 -0.021 0.000 2.316 146 G HA2 0.392 4.352 3.960 0.000 0.000 0.296 146 G HA3 0.392 4.352 3.960 0.000 0.000 0.296 146 G C -2.213 172.607 174.900 -0.134 0.000 1.399 146 G CA -0.652 44.413 45.100 -0.057 0.000 0.833 146 G HN 0.415 nan 8.290 nan 0.000 0.565 147 Q N -0.828 118.813 119.800 -0.265 0.000 2.416 147 Q HA 0.675 5.015 4.340 0.000 0.000 0.281 147 Q C -0.988 174.712 176.000 -0.499 0.000 1.067 147 Q CA -0.862 54.526 55.803 -0.690 0.000 0.809 147 Q CB 3.115 31.644 28.738 -0.348 0.000 1.418 147 Q HN 0.486 nan 8.270 nan 0.000 0.411 148 L N 0.944 121.793 121.223 -0.623 0.000 2.330 148 L HA 0.740 5.080 4.340 0.000 0.000 0.271 148 L C -0.321 176.527 176.870 -0.037 0.000 1.013 148 L CA -0.685 54.055 54.840 -0.167 0.000 0.816 148 L CB 1.923 43.968 42.059 -0.024 0.000 1.287 148 L HN 0.754 nan 8.230 nan 0.000 0.435 149 S N -0.059 115.641 115.700 0.001 0.000 2.564 149 S HA 0.519 4.989 4.470 0.000 0.000 0.274 149 S C -0.970 173.648 174.600 0.030 0.000 1.124 149 S CA -1.232 56.991 58.200 0.039 0.000 0.869 149 S CB 1.878 65.092 63.200 0.023 0.000 1.105 149 S HN 0.464 nan 8.310 nan 0.000 0.472 150 K N 0.835 121.259 120.400 0.040 0.000 2.414 150 K HA 0.445 4.765 4.320 0.000 0.000 0.272 150 K C 0.812 177.411 176.600 -0.001 0.000 0.993 150 K CA 0.333 56.638 56.287 0.030 0.000 0.964 150 K CB 0.070 32.585 32.500 0.026 0.000 0.925 150 K HN 0.721 nan 8.250 nan 0.000 0.487 151 I N 0.000 120.571 120.570 0.001 0.000 2.984 151 I HA 0.000 4.170 4.170 0.000 0.000 0.288 151 I CA 0.000 61.292 61.300 -0.014 0.000 1.566 151 I CB 0.000 38.009 38.000 0.015 0.000 1.214 151 I HN 0.000 nan 8.210 nan 0.000 0.494