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 1wsj_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLKQVEIFTD GSCLGNPGPG GYGAILRYRG REKTFSAGYT RTTNNRMELM DATA SEQUENCE AAIVALEALK EHCEVILSTD SQYVRQGITQ WIHNWKARGW KTAXXXXVKN DATA SEQUENCE VDLWQRLDAA LGQHQIKWEW VKGAAGHPEN ERCDELARAA AMNPTLEDTG DATA SEQUENCE YQV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.326 176.300 0.044 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.624 32.600 0.040 0.000 1.302 2 L N 3.571 124.821 121.223 0.045 0.000 2.456 2 L HA 0.507 4.847 4.340 -0.000 0.000 0.257 2 L C 0.100 177.003 176.870 0.054 0.000 1.162 2 L CA 0.154 55.021 54.840 0.045 0.000 0.808 2 L CB 0.850 42.939 42.059 0.050 0.000 1.136 2 L HN 0.601 nan 8.230 nan 0.000 0.466 3 K N 1.135 121.546 120.400 0.018 0.000 2.298 3 K HA 0.222 4.542 4.320 -0.000 0.000 0.280 3 K C -0.385 176.241 176.600 0.043 0.000 1.032 3 K CA -0.232 56.062 56.287 0.012 0.000 0.958 3 K CB 0.539 32.846 32.500 -0.321 0.000 0.978 3 K HN 0.460 nan 8.250 nan 0.000 0.472 4 Q N 2.946 122.841 119.800 0.158 0.000 2.368 4 Q HA 0.286 4.625 4.340 -0.000 0.000 0.263 4 Q C -1.416 174.662 176.000 0.129 0.000 1.009 4 Q CA -0.630 55.223 55.803 0.083 0.000 0.818 4 Q CB 1.218 29.994 28.738 0.063 0.000 1.239 4 Q HN 0.331 nan 8.270 nan 0.000 0.464 5 V N 3.671 123.593 119.914 0.014 0.000 2.581 5 V HA 0.355 4.475 4.120 -0.000 0.000 0.303 5 V C -0.367 175.679 176.094 -0.081 0.000 1.041 5 V CA -0.779 61.531 62.300 0.017 0.000 0.907 5 V CB 1.860 33.645 31.823 -0.063 0.000 0.994 5 V HN 0.799 nan 8.190 nan 0.000 0.442 6 E N 4.104 124.270 120.200 -0.056 0.000 2.227 6 E HA 0.594 4.944 4.350 -0.000 0.000 0.282 6 E C -1.088 175.349 176.600 -0.271 0.000 1.015 6 E CA -0.306 55.970 56.400 -0.207 0.000 0.823 6 E CB 1.899 31.543 29.700 -0.093 0.000 1.081 6 E HN 0.485 nan 8.360 nan 0.000 0.396 7 I N 3.436 123.701 120.570 -0.508 0.000 2.498 7 I HA 0.355 4.524 4.170 -0.000 0.000 0.290 7 I C -1.039 174.732 176.117 -0.576 0.000 1.032 7 I CA -0.749 60.332 61.300 -0.365 0.000 1.073 7 I CB 1.087 38.924 38.000 -0.273 0.000 1.251 7 I HN 0.398 nan 8.210 nan 0.000 0.426 8 F N 3.295 123.255 119.950 0.017 0.000 2.507 8 F HA 0.626 5.152 4.527 -0.000 0.000 0.325 8 F C 0.383 176.228 175.800 0.074 0.000 1.116 8 F CA -0.596 57.430 58.000 0.044 0.000 0.930 8 F CB 2.331 41.368 39.000 0.061 0.000 1.146 8 F HN 0.355 nan 8.300 nan 0.000 0.447 9 T N -0.976 113.719 114.554 0.236 0.000 2.896 9 T HA 0.771 5.121 4.350 -0.000 0.000 0.297 9 T C -1.745 173.078 174.700 0.206 0.000 1.108 9 T CA -0.668 61.554 62.100 0.203 0.000 1.004 9 T CB 2.666 71.620 68.868 0.143 0.000 1.159 9 T HN 0.518 nan 8.240 nan 0.000 0.499 10 D N -1.245 119.274 120.400 0.199 0.000 2.685 10 D HA 0.598 5.238 4.640 -0.000 0.000 0.236 10 D C -0.668 175.742 176.300 0.183 0.000 1.233 10 D CA -0.039 54.068 54.000 0.178 0.000 0.760 10 D CB 1.809 42.703 40.800 0.156 0.000 1.410 10 D HN 1.040 nan 8.370 nan 0.000 0.439 11 G N -0.140 108.751 108.800 0.151 0.000 2.569 11 G HA2 0.657 4.617 3.960 -0.000 0.000 0.300 11 G HA3 0.657 4.617 3.960 -0.000 0.000 0.300 11 G C -1.295 173.663 174.900 0.096 0.000 1.269 11 G CA -0.525 44.661 45.100 0.142 0.000 0.959 11 G HN 0.370 nan 8.290 nan 0.000 0.478 12 S N -1.786 113.961 115.700 0.078 0.000 2.547 12 S HA 0.612 5.082 4.470 -0.000 0.000 0.270 12 S C -1.662 172.955 174.600 0.028 0.000 1.150 12 S CA -0.508 57.721 58.200 0.047 0.000 0.850 12 S CB 1.483 64.710 63.200 0.046 0.000 1.118 12 S HN 1.230 nan 8.310 nan 0.000 0.461 13 C N 4.420 123.725 119.300 0.007 0.000 2.782 13 C HA 0.532 4.992 4.460 -0.000 0.000 0.328 13 C C 0.426 175.409 174.990 -0.012 0.000 1.145 13 C CA -0.609 58.402 59.018 -0.012 0.000 1.358 13 C CB 0.469 28.186 27.740 -0.040 0.000 1.841 13 C HN 0.963 nan 8.230 nan 0.000 0.477 14 L N 4.808 126.023 121.223 -0.014 0.000 2.682 14 L HA 0.399 4.739 4.340 -0.000 0.000 0.240 14 L C 1.188 178.048 176.870 -0.017 0.000 1.178 14 L CA 0.847 55.680 54.840 -0.012 0.000 0.970 14 L CB -0.895 41.159 42.059 -0.009 0.000 1.179 14 L HN 0.961 nan 8.230 nan 0.000 0.435 15 G N -0.334 108.450 108.800 -0.026 0.000 2.325 15 G HA2 0.142 4.102 3.960 -0.000 0.000 0.295 15 G HA3 0.142 4.102 3.960 -0.000 0.000 0.295 15 G C -1.796 173.079 174.900 -0.041 0.000 1.274 15 G CA -0.634 44.450 45.100 -0.027 0.000 0.857 15 G HN -0.004 nan 8.290 nan 0.000 0.499 16 N N 1.108 119.789 118.700 -0.033 0.000 2.751 16 N HA 0.469 5.209 4.740 -0.000 0.000 0.238 16 N C -1.935 173.575 175.510 0.000 0.000 1.351 16 N CA -0.752 52.279 53.050 -0.031 0.000 0.751 16 N CB 1.372 39.852 38.487 -0.013 0.000 1.342 16 N HN 0.605 nan 8.380 nan 0.000 0.540 17 P HA 0.780 nan 4.420 nan 0.000 0.297 17 P C -0.026 177.209 177.300 -0.108 0.000 1.303 17 P CA -0.299 62.717 63.100 -0.140 0.000 0.753 17 P CB 0.924 32.474 31.700 -0.250 0.000 1.281 18 G N -1.639 107.073 108.800 -0.147 0.000 2.316 18 G HA2 0.359 4.319 3.960 -0.000 0.000 0.296 18 G HA3 0.359 4.319 3.960 -0.000 0.000 0.296 18 G C -3.468 171.386 174.900 -0.076 0.000 1.399 18 G CA -0.900 44.151 45.100 -0.082 0.000 0.833 18 G HN 0.297 nan 8.290 nan 0.000 0.565 19 P HA 0.451 nan 4.420 nan 0.000 0.267 19 P C 0.421 177.718 177.300 -0.004 0.000 1.205 19 P CA 0.636 63.728 63.100 -0.012 0.000 0.765 19 P CB 1.375 33.071 31.700 -0.007 0.000 0.828 20 G N 1.178 109.997 108.800 0.031 0.000 2.766 20 G HA2 0.791 4.751 3.960 -0.000 0.000 0.288 20 G HA3 0.791 4.751 3.960 -0.000 0.000 0.288 20 G C -1.105 173.862 174.900 0.112 0.000 1.408 20 G CA -0.841 44.286 45.100 0.045 0.000 0.852 20 G HN 0.659 nan 8.290 nan 0.000 0.487 21 G N -1.845 107.021 108.800 0.110 0.000 2.608 21 G HA2 0.698 4.658 3.960 -0.000 0.000 0.291 21 G HA3 0.698 4.658 3.960 -0.000 0.000 0.291 21 G C -1.749 173.241 174.900 0.151 0.000 1.425 21 G CA -0.361 44.808 45.100 0.115 0.000 0.787 21 G HN 1.458 nan 8.290 nan 0.000 0.484 22 Y N -1.450 118.937 120.300 0.144 0.000 2.576 22 Y HA 0.872 5.422 4.550 -0.000 0.000 0.346 22 Y C 0.021 175.994 175.900 0.122 0.000 1.018 22 Y CA -1.623 56.548 58.100 0.120 0.000 1.050 22 Y CB 1.903 40.436 38.460 0.121 0.000 1.280 22 Y HN 0.971 nan 8.280 nan 0.000 0.474 23 G N 0.466 109.486 108.800 0.368 0.000 2.662 23 G HA2 0.767 4.727 3.960 -0.000 0.000 0.302 23 G HA3 0.767 4.727 3.960 -0.000 0.000 0.302 23 G C -1.970 173.134 174.900 0.341 0.000 1.389 23 G CA -0.617 44.652 45.100 0.282 0.000 0.998 23 G HN 1.197 nan 8.290 nan 0.000 0.502 24 A N 1.731 124.769 122.820 0.364 0.000 2.486 24 A HA 0.847 5.167 4.320 -0.000 0.000 0.300 24 A C -1.150 176.639 177.584 0.342 0.000 1.048 24 A CA -0.560 51.679 52.037 0.337 0.000 0.696 24 A CB 1.338 20.528 19.000 0.317 0.000 1.278 24 A HN 0.707 nan 8.150 nan 0.000 0.405 25 I N 1.790 122.552 120.570 0.321 0.000 2.498 25 I HA 0.391 4.561 4.170 -0.000 0.000 0.290 25 I C -1.432 174.880 176.117 0.325 0.000 1.032 25 I CA -0.691 60.789 61.300 0.300 0.000 1.073 25 I CB 1.970 40.120 38.000 0.250 0.000 1.251 25 I HN 0.438 nan 8.210 nan 0.000 0.426 26 L N 6.889 128.274 121.223 0.271 0.000 2.333 26 L HA 0.551 4.891 4.340 -0.000 0.000 0.280 26 L C -0.260 176.725 176.870 0.191 0.000 1.004 26 L CA -0.261 54.703 54.840 0.207 0.000 0.820 26 L CB 1.460 43.653 42.059 0.223 0.000 1.247 26 L HN 0.437 nan 8.230 nan 0.000 0.416 27 R N 3.058 123.669 120.500 0.186 0.000 2.534 27 R HA 0.512 4.852 4.340 -0.000 0.000 0.301 27 R C -1.737 174.687 176.300 0.207 0.000 0.961 27 R CA -0.862 55.347 56.100 0.183 0.000 0.871 27 R CB 2.526 32.948 30.300 0.204 0.000 1.170 27 R HN 0.586 nan 8.270 nan 0.000 0.446 28 Y N 3.829 124.150 120.300 0.036 0.000 2.361 28 Y HA 0.262 4.812 4.550 -0.000 0.000 0.328 28 Y C 0.003 175.914 175.900 0.018 0.000 1.044 28 Y CA -0.562 57.548 58.100 0.018 0.000 1.085 28 Y CB 0.818 39.286 38.460 0.013 0.000 1.194 28 Y HN 0.657 nan 8.280 nan 0.000 0.438 29 R N 2.433 122.650 120.500 -0.472 0.000 3.988 29 R HA -0.223 4.117 4.340 -0.000 0.000 0.345 29 R C 0.861 177.074 176.300 -0.144 0.000 0.241 29 R CA 1.508 57.383 56.100 -0.376 0.000 1.136 29 R CB -1.814 28.231 30.300 -0.425 0.000 1.014 29 R HN 1.081 nan 8.270 nan 0.000 0.555 30 G N 1.896 110.638 108.800 -0.096 0.000 3.324 30 G HA2 0.096 4.056 3.960 -0.000 0.000 0.251 30 G HA3 0.096 4.056 3.960 -0.000 0.000 0.251 30 G C 0.447 175.343 174.900 -0.006 0.000 1.072 30 G CA 0.029 45.106 45.100 -0.039 0.000 0.787 30 G HN 0.277 nan 8.290 nan 0.000 0.537 31 R N 1.278 121.787 120.500 0.014 0.000 2.531 31 R HA 0.424 4.764 4.340 -0.000 0.000 0.273 31 R C -1.295 175.047 176.300 0.070 0.000 1.070 31 R CA -0.087 56.044 56.100 0.052 0.000 1.112 31 R CB 0.875 31.235 30.300 0.100 0.000 1.049 31 R HN 0.162 nan 8.270 nan 0.000 0.508 32 E N 2.853 123.085 120.200 0.053 0.000 2.313 32 E HA 0.234 4.584 4.350 -0.000 0.000 0.280 32 E C -1.408 175.202 176.600 0.015 0.000 0.898 32 E CA -0.460 55.973 56.400 0.054 0.000 0.803 32 E CB 1.320 31.042 29.700 0.036 0.000 1.286 32 E HN 0.498 nan 8.360 nan 0.000 0.401 33 K N 1.999 122.410 120.400 0.019 0.000 2.164 33 K HA 0.505 4.825 4.320 -0.000 0.000 0.258 33 K C -0.807 175.688 176.600 -0.175 0.000 0.951 33 K CA -0.629 55.590 56.287 -0.113 0.000 0.844 33 K CB 2.130 34.573 32.500 -0.095 0.000 1.099 33 K HN 0.290 nan 8.250 nan 0.000 0.435 34 T N 2.264 116.599 114.554 -0.366 0.000 2.856 34 T HA 0.566 4.916 4.350 -0.000 0.000 0.283 34 T C -1.086 173.299 174.700 -0.526 0.000 1.008 34 T CA -0.577 61.368 62.100 -0.259 0.000 0.997 34 T CB 0.426 69.224 68.868 -0.116 0.000 0.992 34 T HN 0.246 nan 8.240 nan 0.000 0.454 35 F N 1.168 121.188 119.950 0.116 0.000 2.556 35 F HA 0.724 5.251 4.527 -0.000 0.000 0.314 35 F C 0.432 176.335 175.800 0.171 0.000 1.106 35 F CA -0.690 57.411 58.000 0.169 0.000 0.911 35 F CB 2.362 41.508 39.000 0.243 0.000 1.190 35 F HN 0.481 nan 8.300 nan 0.000 0.448 36 S N 1.743 117.547 115.700 0.174 0.000 2.542 36 S HA 0.894 5.364 4.470 -0.000 0.000 0.276 36 S C -1.725 172.612 174.600 -0.439 0.000 1.148 36 S CA -0.330 57.736 58.200 -0.224 0.000 0.886 36 S CB 1.412 64.549 63.200 -0.106 0.000 1.109 36 S HN 1.149 nan 8.310 nan 0.000 0.458 37 A N 2.096 124.402 122.820 -0.857 0.000 2.577 37 A HA 0.813 5.133 4.320 -0.000 0.000 0.297 37 A C -0.282 177.048 177.584 -0.423 0.000 1.060 37 A CA -0.187 51.522 52.037 -0.547 0.000 0.697 37 A CB 1.093 19.864 19.000 -0.381 0.000 1.281 37 A HN 1.261 nan 8.150 nan 0.000 0.402 38 G N -0.014 108.592 108.800 -0.323 0.000 2.420 38 G HA2 0.634 4.594 3.960 -0.000 0.000 0.331 38 G HA3 0.634 4.594 3.960 -0.000 0.000 0.331 38 G C -1.480 173.250 174.900 -0.284 0.000 1.168 38 G CA -0.407 44.600 45.100 -0.154 0.000 0.936 38 G HN 0.515 nan 8.290 nan 0.000 0.479 39 Y N 0.055 120.337 120.300 -0.031 0.000 2.409 39 Y HA 0.323 4.873 4.550 -0.000 0.000 0.343 39 Y C 1.816 177.694 175.900 -0.036 0.000 0.973 39 Y CA -0.437 57.653 58.100 -0.018 0.000 1.064 39 Y CB 2.306 40.765 38.460 -0.002 0.000 1.207 39 Y HN 0.699 nan 8.280 nan 0.000 0.452 40 T N -0.797 113.810 114.554 0.089 0.000 2.720 40 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 40 T C 0.757 175.467 174.700 0.017 0.000 1.037 40 T CA 1.195 63.317 62.100 0.037 0.000 1.144 40 T CB 0.007 68.891 68.868 0.027 0.000 0.864 40 T HN 0.509 nan 8.240 nan 0.000 0.444 41 R N 0.303 120.810 120.500 0.011 0.000 2.507 41 R HA 0.552 4.892 4.340 -0.000 0.000 0.298 41 R C -0.909 175.219 176.300 -0.286 0.000 1.087 41 R CA -0.161 55.876 56.100 -0.105 0.000 0.917 41 R CB 1.763 32.036 30.300 -0.044 0.000 1.173 41 R HN 0.276 nan 8.270 nan 0.000 0.472 42 T N 0.605 114.926 114.554 -0.388 0.000 2.612 42 T HA 0.563 4.913 4.350 -0.000 0.000 0.296 42 T C -1.246 173.167 174.700 -0.478 0.000 1.148 42 T CA -0.074 61.709 62.100 -0.528 0.000 1.077 42 T CB 1.331 70.043 68.868 -0.260 0.000 1.591 42 T HN 0.584 nan 8.240 nan 0.000 0.479 43 T N -0.515 113.859 114.554 -0.299 0.000 2.906 43 T HA 0.426 4.776 4.350 -0.000 0.000 0.295 43 T C 0.794 175.420 174.700 -0.122 0.000 1.075 43 T CA -0.452 61.540 62.100 -0.180 0.000 1.005 43 T CB 1.561 70.365 68.868 -0.107 0.000 1.136 43 T HN 0.582 nan 8.240 nan 0.000 0.498 44 N N 1.311 119.953 118.700 -0.096 0.000 2.104 44 N HA -0.162 4.578 4.740 -0.000 0.000 0.190 44 N C 1.560 177.014 175.510 -0.093 0.000 1.024 44 N CA 2.284 55.293 53.050 -0.068 0.000 0.853 44 N CB -0.443 38.013 38.487 -0.052 0.000 1.008 44 N HN 0.695 nan 8.380 nan 0.000 0.424 45 N N -0.623 117.959 118.700 -0.197 0.000 2.120 45 N HA -0.080 4.660 4.740 -0.000 0.000 0.188 45 N C 1.619 177.040 175.510 -0.149 0.000 1.024 45 N CA 0.709 53.546 53.050 -0.355 0.000 0.852 45 N CB -0.034 37.931 38.487 -0.870 0.000 1.003 45 N HN 0.288 nan 8.380 nan 0.000 0.424 46 R N 0.148 120.573 120.500 -0.125 0.000 2.115 46 R HA 0.046 4.386 4.340 -0.000 0.000 0.230 46 R C 1.935 178.167 176.300 -0.112 0.000 1.111 46 R CA 0.868 56.902 56.100 -0.110 0.000 0.976 46 R CB -0.035 30.200 30.300 -0.109 0.000 0.870 46 R HN 0.246 nan 8.270 nan 0.000 0.445 47 M N 0.488 120.045 119.600 -0.073 0.000 2.254 47 M HA -0.079 4.401 4.480 -0.000 0.000 0.265 47 M C 1.693 178.020 176.300 0.045 0.000 1.066 47 M CA 1.530 56.832 55.300 0.003 0.000 1.123 47 M CB -0.505 32.124 32.600 0.049 0.000 1.388 47 M HN 0.145 nan 8.290 nan 0.000 0.425 48 E N 0.249 120.476 120.200 0.045 0.000 2.106 48 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 48 E C 2.155 178.786 176.600 0.051 0.000 0.984 48 E CA 0.913 57.370 56.400 0.096 0.000 0.806 48 E CB -0.096 29.699 29.700 0.158 0.000 0.750 48 E HN 0.439 nan 8.360 nan 0.000 0.458 49 L N 0.034 121.241 121.223 -0.026 0.000 2.044 49 L HA -0.137 4.203 4.340 -0.000 0.000 0.205 49 L C 2.572 179.348 176.870 -0.157 0.000 1.075 49 L CA 0.633 55.384 54.840 -0.149 0.000 0.747 49 L CB -0.257 41.609 42.059 -0.321 0.000 0.903 49 L HN 0.199 nan 8.230 nan 0.000 0.435 50 M N 0.317 119.810 119.600 -0.178 0.000 2.149 50 M HA -0.184 4.296 4.480 -0.000 0.000 0.261 50 M C 2.258 178.297 176.300 -0.436 0.000 1.064 50 M CA 2.024 57.157 55.300 -0.277 0.000 1.102 50 M CB -0.497 31.952 32.600 -0.252 0.000 1.369 50 M HN 0.218 nan 8.290 nan 0.000 0.408 51 A N -0.503 122.147 122.820 -0.284 0.000 1.877 51 A HA 0.006 4.326 4.320 -0.000 0.000 0.216 51 A C 2.364 179.853 177.584 -0.158 0.000 1.186 51 A CA 2.196 54.092 52.037 -0.235 0.000 0.620 51 A CB -1.437 17.613 19.000 0.083 0.000 0.822 51 A HN 0.621 nan 8.150 nan 0.000 0.443 52 A N -0.177 122.607 122.820 -0.060 0.000 1.898 52 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 52 A C 2.135 179.673 177.584 -0.076 0.000 1.181 52 A CA 1.445 53.478 52.037 -0.007 0.000 0.620 52 A CB -0.615 18.466 19.000 0.135 0.000 0.819 52 A HN 0.491 nan 8.150 nan 0.000 0.442 53 I N -0.388 120.113 120.570 -0.115 0.000 2.127 53 I HA -0.246 3.924 4.170 -0.000 0.000 0.241 53 I C 2.368 178.373 176.117 -0.187 0.000 1.075 53 I CA 1.409 62.635 61.300 -0.123 0.000 1.334 53 I CB -0.382 37.534 38.000 -0.141 0.000 1.040 53 I HN 0.161 nan 8.210 nan 0.000 0.405 54 V N 0.944 120.676 119.914 -0.304 0.000 2.343 54 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 54 V C 2.692 178.539 176.094 -0.412 0.000 1.051 54 V CA 1.942 64.027 62.300 -0.359 0.000 1.036 54 V CB -1.037 30.486 31.823 -0.501 0.000 0.654 54 V HN 0.501 nan 8.190 nan 0.000 0.451 55 A N -0.180 122.436 122.820 -0.339 0.000 1.877 55 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 55 A C 2.219 179.637 177.584 -0.277 0.000 1.186 55 A CA 1.903 53.753 52.037 -0.312 0.000 0.620 55 A CB -0.550 18.366 19.000 -0.139 0.000 0.822 55 A HN 0.498 nan 8.150 nan 0.000 0.443 56 L N -0.814 120.285 121.223 -0.207 0.000 2.093 56 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 56 L C 2.436 179.239 176.870 -0.111 0.000 1.085 56 L CA 1.370 56.104 54.840 -0.177 0.000 0.755 56 L CB -0.528 41.483 42.059 -0.081 0.000 0.904 56 L HN 0.457 nan 8.230 nan 0.000 0.435 57 E N 0.147 120.279 120.200 -0.114 0.000 2.338 57 E HA -0.135 4.215 4.350 -0.000 0.000 0.197 57 E C 2.117 178.650 176.600 -0.111 0.000 1.007 57 E CA 0.731 57.087 56.400 -0.073 0.000 0.849 57 E CB -0.032 29.620 29.700 -0.080 0.000 0.774 57 E HN 0.476 nan 8.360 nan 0.000 0.506 58 A N 1.035 123.721 122.820 -0.224 0.000 2.119 58 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 58 A C 1.118 178.648 177.584 -0.090 0.000 1.153 58 A CA 0.273 52.176 52.037 -0.223 0.000 0.692 58 A CB -0.248 18.452 19.000 -0.501 0.000 0.799 58 A HN 0.094 nan 8.150 nan 0.000 0.458 59 L N 0.656 121.823 121.223 -0.094 0.000 2.369 59 L HA 0.164 4.504 4.340 -0.000 0.000 0.279 59 L C 0.477 177.369 176.870 0.036 0.000 1.108 59 L CA -0.512 54.294 54.840 -0.057 0.000 0.852 59 L CB 0.601 42.546 42.059 -0.189 0.000 1.169 59 L HN 0.048 nan 8.230 nan 0.000 0.452 60 K N 3.573 123.980 120.400 0.012 0.000 2.469 60 K HA 0.140 4.460 4.320 -0.000 0.000 0.201 60 K C -0.069 176.525 176.600 -0.010 0.000 1.028 60 K CA 0.127 56.418 56.287 0.007 0.000 1.170 60 K CB 0.018 32.514 32.500 -0.007 0.000 0.874 60 K HN 0.761 nan 8.250 nan 0.000 0.507 61 E N -1.395 118.824 120.200 0.032 0.000 2.375 61 E HA 0.214 4.564 4.350 -0.000 0.000 0.280 61 E C -1.272 175.414 176.600 0.142 0.000 0.972 61 E CA -0.796 55.594 56.400 -0.017 0.000 0.782 61 E CB 0.528 30.201 29.700 -0.045 0.000 1.229 61 E HN 0.146 nan 8.360 nan 0.000 0.439 62 H N 0.475 119.563 119.070 0.031 0.000 3.107 62 H HA 0.138 4.694 4.556 -0.000 0.000 0.301 62 H C -0.408 175.000 175.328 0.134 0.000 0.981 62 H CA -0.124 55.937 56.048 0.020 0.000 1.443 62 H CB 0.281 30.012 29.762 -0.053 0.000 1.479 62 H HN 0.389 nan 8.280 nan 0.000 0.564 63 C N 2.855 122.439 119.300 0.473 0.000 2.973 63 C HA 0.290 4.750 4.460 -0.000 0.000 0.329 63 C C 0.063 175.117 174.990 0.106 0.000 1.327 63 C CA -0.925 58.197 59.018 0.175 0.000 1.632 63 C CB 1.872 29.606 27.740 -0.010 0.000 2.098 63 C HN 0.760 nan 8.230 nan 0.000 0.469 64 E N 0.413 120.621 120.200 0.013 0.000 2.175 64 E HA 0.616 4.966 4.350 -0.000 0.000 0.278 64 E C -1.326 175.218 176.600 -0.094 0.000 0.969 64 E CA -0.206 56.179 56.400 -0.025 0.000 0.796 64 E CB 1.579 31.271 29.700 -0.013 0.000 1.104 64 E HN 0.367 nan 8.360 nan 0.000 0.395 65 V N 3.710 123.530 119.914 -0.157 0.000 2.709 65 V HA 0.335 4.455 4.120 -0.000 0.000 0.308 65 V C -0.820 175.083 176.094 -0.317 0.000 1.062 65 V CA -0.877 61.270 62.300 -0.255 0.000 0.901 65 V CB 1.877 33.489 31.823 -0.350 0.000 1.003 65 V HN 0.570 nan 8.190 nan 0.000 0.425 66 I N 5.422 125.800 120.570 -0.319 0.000 2.371 66 I HA 0.482 4.652 4.170 -0.000 0.000 0.282 66 I C -0.778 175.048 176.117 -0.485 0.000 1.031 66 I CA 0.033 61.120 61.300 -0.355 0.000 1.180 66 I CB 0.695 38.542 38.000 -0.255 0.000 1.336 66 I HN 0.612 nan 8.210 nan 0.000 0.467 67 L N 6.806 127.665 121.223 -0.607 0.000 2.265 67 L HA 0.519 4.859 4.340 -0.000 0.000 0.289 67 L C -0.237 176.346 176.870 -0.478 0.000 1.033 67 L CA -0.218 54.240 54.840 -0.636 0.000 0.814 67 L CB 1.095 42.563 42.059 -0.985 0.000 1.203 67 L HN 0.661 nan 8.230 nan 0.000 0.423 68 S N 3.484 118.946 115.700 -0.398 0.000 2.474 68 S HA 0.631 5.101 4.470 -0.000 0.000 0.321 68 S C -0.531 174.096 174.600 0.045 0.000 1.080 68 S CA -0.296 57.800 58.200 -0.174 0.000 1.106 68 S CB 1.173 64.298 63.200 -0.126 0.000 0.984 68 S HN 0.714 nan 8.310 nan 0.000 0.464 69 T N 2.059 116.691 114.554 0.130 0.000 2.894 69 T HA 0.381 4.731 4.350 -0.000 0.000 0.309 69 T C -0.547 174.324 174.700 0.285 0.000 1.208 69 T CA -0.610 61.635 62.100 0.241 0.000 1.016 69 T CB 1.442 70.504 68.868 0.323 0.000 1.192 69 T HN 0.725 nan 8.240 nan 0.000 0.491 70 D N 1.340 121.873 120.400 0.223 0.000 2.363 70 D HA 0.099 4.739 4.640 -0.000 0.000 0.214 70 D C 0.580 176.992 176.300 0.187 0.000 1.093 70 D CA -0.204 53.904 54.000 0.181 0.000 0.837 70 D CB 0.202 41.052 40.800 0.084 0.000 0.948 70 D HN 0.301 nan 8.370 nan 0.000 0.507 71 S N 0.695 116.536 115.700 0.236 0.000 2.466 71 S HA -0.003 4.466 4.470 -0.000 0.000 0.286 71 S C 1.086 175.759 174.600 0.122 0.000 1.221 71 S CA -0.266 58.054 58.200 0.200 0.000 1.091 71 S CB 1.161 64.508 63.200 0.246 0.000 0.956 71 S HN -0.017 nan 8.310 nan 0.000 0.501 72 Q N 4.284 124.130 119.800 0.077 0.000 2.167 72 Q HA -0.053 4.287 4.340 -0.000 0.000 0.202 72 Q C 1.322 177.316 176.000 -0.009 0.000 0.970 72 Q CA 1.711 57.495 55.803 -0.032 0.000 0.855 72 Q CB -0.438 28.306 28.738 0.010 0.000 0.911 72 Q HN 0.964 nan 8.270 nan 0.000 0.438 73 Y N -0.585 119.738 120.300 0.038 0.000 2.145 73 Y HA -0.196 4.354 4.550 -0.000 0.000 0.286 73 Y C 1.868 177.894 175.900 0.211 0.000 1.145 73 Y CA 1.519 59.722 58.100 0.173 0.000 1.148 73 Y CB -0.344 38.248 38.460 0.219 0.000 0.981 73 Y HN -0.061 nan 8.280 nan 0.000 0.507 74 V N 1.093 121.079 119.914 0.119 0.000 2.427 74 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 74 V C 2.558 178.517 176.094 -0.226 0.000 1.051 74 V CA 2.185 64.532 62.300 0.078 0.000 1.048 74 V CB -0.750 31.199 31.823 0.209 0.000 0.666 74 V HN 0.359 nan 8.190 nan 0.000 0.456 75 R N -0.252 119.888 120.500 -0.599 0.000 2.073 75 R HA -0.185 4.155 4.340 -0.000 0.000 0.234 75 R C 2.453 178.144 176.300 -1.016 0.000 1.134 75 R CA 1.621 56.860 56.100 -1.434 0.000 0.952 75 R CB -0.197 29.174 30.300 -1.547 0.000 0.850 75 R HN 0.461 nan 8.270 nan 0.000 0.433 76 Q N -0.479 118.820 119.800 -0.835 0.000 2.084 76 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 76 Q C 2.088 177.222 176.000 -1.444 0.000 0.978 76 Q CA 1.792 56.880 55.803 -1.193 0.000 0.844 76 Q CB -0.545 27.394 28.738 -1.331 0.000 0.898 76 Q HN 0.570 nan 8.270 nan 0.000 0.426 77 G N 1.259 109.531 108.800 -0.880 0.000 2.421 77 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.216 77 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.216 77 G C 1.511 176.018 174.900 -0.654 0.000 1.171 77 G CA 0.456 45.117 45.100 -0.731 0.000 0.775 77 G HN 0.200 nan 8.290 nan 0.000 0.543 78 I N 2.109 122.416 120.570 -0.437 0.000 2.179 78 I HA -0.149 4.021 4.170 -0.000 0.000 0.242 78 I C 3.153 178.997 176.117 -0.455 0.000 1.088 78 I CA 2.114 63.180 61.300 -0.391 0.000 1.357 78 I CB -1.484 36.201 38.000 -0.525 0.000 1.051 78 I HN 0.378 nan 8.210 nan 0.000 0.409 79 T N -0.912 113.316 114.554 -0.543 0.000 2.942 79 T HA -0.109 4.241 4.350 -0.000 0.000 0.265 79 T C 1.499 175.923 174.700 -0.459 0.000 1.062 79 T CA 1.026 62.859 62.100 -0.445 0.000 1.139 79 T CB -0.066 68.535 68.868 -0.445 0.000 0.883 79 T HN 0.583 nan 8.240 nan 0.000 0.468 80 Q N -1.761 117.646 119.800 -0.656 0.000 2.459 80 Q HA 0.228 4.568 4.340 -0.000 0.000 0.260 80 Q C 1.793 177.451 176.000 -0.570 0.000 0.828 80 Q CA -0.340 55.104 55.803 -0.598 0.000 0.987 80 Q CB -0.034 28.302 28.738 -0.670 0.000 1.216 80 Q HN 0.433 nan 8.270 nan 0.000 0.558 81 W N 1.302 122.118 121.300 -0.806 0.000 2.480 81 W HA 0.163 4.823 4.660 -0.000 0.000 0.299 81 W C 2.043 177.769 176.519 -1.321 0.000 1.187 81 W CA -0.517 56.019 57.345 -1.349 0.000 1.347 81 W CB -0.748 27.417 29.460 -2.159 0.000 1.121 81 W HN 0.128 nan 8.180 nan 0.000 0.533 82 I N 0.754 120.883 120.570 -0.736 0.000 2.121 82 I HA -0.390 3.780 4.170 -0.000 0.000 0.243 82 I C 2.503 178.471 176.117 -0.250 0.000 1.047 82 I CA 2.251 63.349 61.300 -0.337 0.000 1.308 82 I CB -0.899 36.991 38.000 -0.182 0.000 1.015 82 I HN 0.042 nan 8.210 nan 0.000 0.410 83 H N -0.418 118.480 119.070 -0.286 0.000 2.293 83 H HA -0.192 4.364 4.556 -0.000 0.000 0.300 83 H C 2.225 177.404 175.328 -0.248 0.000 1.082 83 H CA 1.324 57.241 56.048 -0.218 0.000 1.308 83 H CB -0.153 29.502 29.762 -0.177 0.000 1.375 83 H HN 0.465 nan 8.280 nan 0.000 0.495 84 N N 0.475 119.077 118.700 -0.163 0.000 2.069 84 N HA -0.199 4.541 4.740 -0.000 0.000 0.191 84 N C 1.698 177.105 175.510 -0.172 0.000 1.031 84 N CA 1.339 54.274 53.050 -0.192 0.000 0.852 84 N CB -0.265 38.076 38.487 -0.244 0.000 1.018 84 N HN 0.399 nan 8.380 nan 0.000 0.423 85 W N 1.616 122.688 121.300 -0.380 0.000 2.355 85 W HA -0.035 4.625 4.660 -0.000 0.000 0.309 85 W C 2.400 178.374 176.519 -0.907 0.000 1.206 85 W CA 0.619 57.582 57.345 -0.636 0.000 1.284 85 W CB -0.815 28.119 29.460 -0.877 0.000 1.145 85 W HN 0.191 nan 8.180 nan 0.000 0.502 86 K N 0.089 120.069 120.400 -0.700 0.000 2.009 86 K HA -0.127 4.192 4.320 -0.000 0.000 0.210 86 K C 2.209 178.653 176.600 -0.260 0.000 1.049 86 K CA 1.801 57.738 56.287 -0.583 0.000 0.929 86 K CB -0.779 31.598 32.500 -0.205 0.000 0.714 86 K HN 0.000 nan 8.250 nan 0.000 0.440 87 A N 1.609 124.326 122.820 -0.172 0.000 2.032 87 A HA -0.190 4.130 4.320 -0.000 0.000 0.221 87 A C 1.693 179.226 177.584 -0.086 0.000 1.165 87 A CA 1.450 53.421 52.037 -0.109 0.000 0.645 87 A CB -0.347 18.584 19.000 -0.114 0.000 0.807 87 A HN 0.273 nan 8.150 nan 0.000 0.453 88 R N -1.394 119.044 120.500 -0.102 0.000 2.466 88 R HA 0.298 4.638 4.340 -0.000 0.000 0.279 88 R C 0.952 177.233 176.300 -0.033 0.000 0.976 88 R CA 0.358 56.427 56.100 -0.051 0.000 1.081 88 R CB -0.055 30.231 30.300 -0.024 0.000 1.215 88 R HN 0.565 nan 8.270 nan 0.000 0.546 89 G N 1.437 110.205 108.800 -0.053 0.000 2.305 89 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.287 89 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.287 89 G C -0.525 174.491 174.900 0.193 0.000 1.036 89 G CA 0.281 45.426 45.100 0.074 0.000 0.887 89 G HN 0.573 nan 8.290 nan 0.000 0.505 90 W N -2.180 119.140 121.300 0.034 0.000 5.299 90 W HA -0.138 4.522 4.660 -0.000 0.000 0.428 90 W C 0.567 177.029 176.519 -0.095 0.000 1.705 90 W CA 0.987 58.300 57.345 -0.053 0.000 0.910 90 W CB -1.569 27.845 29.460 -0.078 0.000 2.924 90 W HN 0.558 nan 8.180 nan 0.000 1.236 91 K N -0.406 120.017 120.400 0.040 0.000 2.469 91 K HA 0.551 4.871 4.320 -0.000 0.000 0.254 91 K C 0.796 177.409 176.600 0.021 0.000 0.939 91 K CA -0.650 55.649 56.287 0.021 0.000 0.812 91 K CB 2.125 34.642 32.500 0.028 0.000 1.301 91 K HN -0.121 nan 8.250 nan 0.000 0.433 92 T N 0.710 115.263 114.554 -0.002 0.000 5.270 92 T HA 0.247 4.596 4.350 -0.000 0.000 0.226 92 T C 0.440 175.153 174.700 0.022 0.000 0.799 92 T CA 0.430 62.538 62.100 0.014 0.000 2.020 92 T CB -0.022 68.838 68.868 -0.014 0.000 1.350 92 T HN 0.766 nan 8.240 nan 0.000 0.268 99 K N 3.631 123.980 120.400 -0.085 0.000 2.401 99 K HA 0.258 4.578 4.320 -0.000 0.000 0.278 99 K C 0.671 177.362 176.600 0.152 0.000 1.018 99 K CA 0.781 57.090 56.287 0.038 0.000 0.981 99 K CB 0.142 32.703 32.500 0.102 0.000 0.933 99 K HN 1.015 nan 8.250 nan 0.000 0.477 100 N N 1.412 120.173 118.700 0.102 0.000 2.747 100 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 100 N C 0.740 176.321 175.510 0.118 0.000 1.107 100 N CA 0.807 53.918 53.050 0.102 0.000 0.707 100 N CB -1.594 36.977 38.487 0.141 0.000 1.054 100 N HN 0.454 nan 8.380 nan 0.000 0.555 101 V N 1.267 121.197 119.914 0.026 0.000 2.332 101 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 101 V C 2.294 178.265 176.094 -0.204 0.000 1.055 101 V CA 2.850 65.093 62.300 -0.094 0.000 1.038 101 V CB -0.126 31.592 31.823 -0.174 0.000 0.651 101 V HN 0.510 nan 8.190 nan 0.000 0.450 102 D N -0.109 120.199 120.400 -0.152 0.000 2.116 102 D HA -0.267 4.373 4.640 -0.000 0.000 0.193 102 D C 2.059 178.270 176.300 -0.150 0.000 0.998 102 D CA 2.270 56.173 54.000 -0.160 0.000 0.836 102 D CB -0.776 39.960 40.800 -0.106 0.000 0.951 102 D HN 0.520 nan 8.370 nan 0.000 0.449 103 L N -1.442 119.702 121.223 -0.132 0.000 2.109 103 L HA -0.025 4.315 4.340 -0.000 0.000 0.207 103 L C 2.769 179.556 176.870 -0.138 0.000 1.086 103 L CA 0.869 55.610 54.840 -0.165 0.000 0.760 103 L CB -0.570 41.352 42.059 -0.228 0.000 0.910 103 L HN 0.068 nan 8.230 nan 0.000 0.437 104 W N 0.595 121.850 121.300 -0.075 0.000 2.358 104 W HA -0.188 4.472 4.660 -0.000 0.000 0.303 104 W C 2.777 179.232 176.519 -0.107 0.000 1.208 104 W CA 0.707 58.061 57.345 0.014 0.000 1.274 104 W CB -0.133 29.418 29.460 0.152 0.000 1.138 104 W HN 0.161 nan 8.180 nan 0.000 0.515 105 Q N -0.179 119.472 119.800 -0.249 0.000 2.119 105 Q HA -0.198 4.142 4.340 -0.000 0.000 0.201 105 Q C 2.245 178.217 176.000 -0.046 0.000 0.972 105 Q CA 1.354 56.957 55.803 -0.333 0.000 0.847 105 Q CB -0.330 28.052 28.738 -0.595 0.000 0.903 105 Q HN 0.273 nan 8.270 nan 0.000 0.433 106 R N 0.305 120.773 120.500 -0.054 0.000 2.075 106 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 106 R C 2.205 178.534 176.300 0.048 0.000 1.126 106 R CA 0.927 57.018 56.100 -0.014 0.000 0.963 106 R CB -0.190 30.080 30.300 -0.050 0.000 0.858 106 R HN 0.196 nan 8.270 nan 0.000 0.435 107 L N 1.227 122.499 121.223 0.081 0.000 2.046 107 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 107 L C 1.628 178.639 176.870 0.236 0.000 1.077 107 L CA 2.189 57.117 54.840 0.148 0.000 0.747 107 L CB -0.721 41.437 42.059 0.165 0.000 0.896 107 L HN 0.171 nan 8.230 nan 0.000 0.432 108 D N -0.662 119.918 120.400 0.300 0.000 2.117 108 D HA -0.179 4.461 4.640 -0.000 0.000 0.197 108 D C 2.117 178.549 176.300 0.219 0.000 0.987 108 D CA 1.408 55.600 54.000 0.320 0.000 0.829 108 D CB 0.001 41.071 40.800 0.449 0.000 0.961 108 D HN 0.453 nan 8.370 nan 0.000 0.460 109 A N 0.526 123.444 122.820 0.163 0.000 1.877 109 A HA 0.024 4.344 4.320 -0.000 0.000 0.216 109 A C 2.403 180.046 177.584 0.097 0.000 1.186 109 A CA 2.348 54.452 52.037 0.111 0.000 0.620 109 A CB -1.197 17.847 19.000 0.072 0.000 0.822 109 A HN 0.326 nan 8.150 nan 0.000 0.443 110 A N 0.384 123.268 122.820 0.108 0.000 1.858 110 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 110 A C 2.098 179.782 177.584 0.167 0.000 1.190 110 A CA 1.879 53.989 52.037 0.121 0.000 0.617 110 A CB -0.923 18.140 19.000 0.106 0.000 0.827 110 A HN 1.115 nan 8.150 nan 0.000 0.443 111 L N -1.267 120.071 121.223 0.191 0.000 2.265 111 L HA 0.125 4.465 4.340 -0.000 0.000 0.215 111 L C 2.003 178.953 176.870 0.133 0.000 1.117 111 L CA 1.953 56.919 54.840 0.210 0.000 0.782 111 L CB -1.470 40.775 42.059 0.310 0.000 0.914 111 L HN 0.142 nan 8.230 nan 0.000 0.441 112 G N -1.279 107.576 108.800 0.093 0.000 2.744 112 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.211 112 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.211 112 G C 1.360 176.207 174.900 -0.088 0.000 1.143 112 G CA 0.085 45.202 45.100 0.029 0.000 0.788 112 G HN 0.441 nan 8.290 nan 0.000 0.534 113 Q N 0.128 119.832 119.800 -0.159 0.000 2.319 113 Q HA 0.146 4.486 4.340 -0.000 0.000 0.202 113 Q C 0.014 175.542 176.000 -0.786 0.000 0.896 113 Q CA 0.418 55.959 55.803 -0.436 0.000 0.942 113 Q CB 0.474 28.974 28.738 -0.398 0.000 1.083 113 Q HN 0.567 nan 8.270 nan 0.000 0.510 114 H N -0.631 118.391 119.070 -0.081 0.000 2.977 114 H HA 0.355 4.910 4.556 -0.000 0.000 0.350 114 H C -0.479 174.799 175.328 -0.084 0.000 1.238 114 H CA -0.631 55.367 56.048 -0.084 0.000 1.124 114 H CB 1.019 30.737 29.762 -0.074 0.000 1.866 114 H HN -0.060 nan 8.280 nan 0.000 0.550 115 Q N 1.582 121.410 119.800 0.047 0.000 2.296 115 Q HA 0.369 4.709 4.340 -0.000 0.000 0.257 115 Q C -0.338 175.632 176.000 -0.050 0.000 0.942 115 Q CA -0.488 55.312 55.803 -0.004 0.000 0.939 115 Q CB 1.384 30.115 28.738 -0.012 0.000 1.198 115 Q HN 0.254 nan 8.270 nan 0.000 0.429 116 I N 2.415 122.940 120.570 -0.075 0.000 2.433 116 I HA 0.331 4.501 4.170 -0.000 0.000 0.292 116 I C -0.176 175.805 176.117 -0.226 0.000 1.001 116 I CA -0.628 60.525 61.300 -0.246 0.000 1.119 116 I CB 1.514 39.275 38.000 -0.398 0.000 1.289 116 I HN 0.511 nan 8.210 nan 0.000 0.438 117 K N 6.219 126.434 120.400 -0.308 0.000 2.334 117 K HA 0.339 4.659 4.320 -0.000 0.000 0.265 117 K C -1.486 174.907 176.600 -0.346 0.000 1.039 117 K CA -0.410 55.756 56.287 -0.202 0.000 0.920 117 K CB 0.812 33.222 32.500 -0.149 0.000 1.160 117 K HN 0.421 nan 8.250 nan 0.000 0.451 118 W N 2.796 123.907 121.300 -0.315 0.000 2.315 118 W HA 0.221 4.881 4.660 -0.000 0.000 0.316 118 W C 0.016 176.091 176.519 -0.738 0.000 1.211 118 W CA -0.359 56.600 57.345 -0.643 0.000 1.201 118 W CB 0.940 29.869 29.460 -0.885 0.000 1.184 118 W HN 0.397 nan 8.180 nan 0.000 0.544 119 E N 2.482 122.357 120.200 -0.541 0.000 2.186 119 E HA 0.155 4.505 4.350 -0.000 0.000 0.255 119 E C -1.460 174.941 176.600 -0.331 0.000 0.881 119 E CA -0.732 55.456 56.400 -0.353 0.000 0.752 119 E CB 0.728 30.329 29.700 -0.165 0.000 1.176 119 E HN 0.367 nan 8.360 nan 0.000 0.421 120 W N 4.354 125.719 121.300 0.107 0.000 2.342 120 W HA 0.291 4.951 4.660 -0.000 0.000 0.310 120 W C 0.380 176.912 176.519 0.022 0.000 1.128 120 W CA -0.851 56.534 57.345 0.066 0.000 1.322 120 W CB 0.555 30.032 29.460 0.028 0.000 1.251 120 W HN 0.194 nan 8.180 nan 0.000 0.439 121 V N 1.846 121.857 119.914 0.161 0.000 2.966 121 V HA 0.571 4.691 4.120 -0.000 0.000 0.317 121 V C 0.609 176.668 176.094 -0.059 0.000 1.070 121 V CA -1.203 61.059 62.300 -0.065 0.000 1.008 121 V CB 1.360 32.941 31.823 -0.403 0.000 1.070 121 V HN 0.520 nan 8.190 nan 0.000 0.457 122 K N 1.868 122.188 120.400 -0.133 0.000 2.959 122 K HA 0.337 4.657 4.320 -0.000 0.000 0.336 122 K C 0.956 177.534 176.600 -0.036 0.000 0.984 122 K CA 0.571 56.837 56.287 -0.035 0.000 1.325 122 K CB -0.700 31.809 32.500 0.016 0.000 1.390 122 K HN 1.066 nan 8.250 nan 0.000 0.615 123 G N 0.193 109.001 108.800 0.013 0.000 3.455 123 G HA2 0.411 4.371 3.960 -0.000 0.000 0.250 123 G HA3 0.411 4.371 3.960 -0.000 0.000 0.250 123 G C 0.501 175.436 174.900 0.057 0.000 1.071 123 G CA 0.389 45.509 45.100 0.034 0.000 1.812 123 G HN 0.977 nan 8.290 nan 0.000 0.643 124 A N 0.696 123.543 122.820 0.046 0.000 5.351 124 A HA 0.283 4.603 4.320 -0.000 0.000 0.289 124 A C 1.538 179.313 177.584 0.318 0.000 2.064 124 A CA 1.430 53.567 52.037 0.166 0.000 0.716 124 A CB -1.672 17.397 19.000 0.115 0.000 1.202 124 A HN 2.613 nan 8.150 nan 0.000 0.357 125 A N -0.997 121.936 122.820 0.188 0.000 1.900 125 A HA 0.490 4.810 4.320 -0.000 0.000 0.251 125 A C 1.431 179.094 177.584 0.131 0.000 1.334 125 A CA 1.749 53.865 52.037 0.132 0.000 0.728 125 A CB -1.963 17.102 19.000 0.109 0.000 1.197 125 A HN 3.396 nan 8.150 nan 0.000 0.278 126 G N 0.310 109.115 108.800 0.009 0.000 2.168 126 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.197 126 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.197 126 G C -0.235 174.360 174.900 -0.509 0.000 0.997 126 G CA 0.573 45.547 45.100 -0.210 0.000 0.658 126 G HN 2.074 nan 8.290 nan 0.000 0.513 127 H N -0.308 118.771 119.070 0.016 0.000 2.439 127 H HA 0.396 4.952 4.556 -0.000 0.000 0.228 127 H C -1.734 173.566 175.328 -0.046 0.000 1.423 127 H CA -1.373 54.681 56.048 0.010 0.000 1.386 127 H CB 1.228 31.028 29.762 0.063 0.000 1.641 127 H HN 0.129 nan 8.280 nan 0.000 0.508 128 P HA -0.205 nan 4.420 nan 0.000 0.215 128 P C 1.110 178.324 177.300 -0.142 0.000 1.157 128 P CA 1.374 64.427 63.100 -0.077 0.000 0.874 128 P CB 0.523 32.163 31.700 -0.100 0.000 0.790 129 E N -1.086 118.921 120.200 -0.323 0.000 2.153 129 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 129 E C 1.842 178.289 176.600 -0.254 0.000 0.988 129 E CA 0.902 56.983 56.400 -0.533 0.000 0.811 129 E CB -0.737 28.004 29.700 -1.599 0.000 0.746 129 E HN 0.321 nan 8.360 nan 0.000 0.466 130 N N 0.632 119.288 118.700 -0.074 0.000 2.216 130 N HA -0.116 4.624 4.740 -0.000 0.000 0.183 130 N C 1.529 177.079 175.510 0.067 0.000 1.017 130 N CA 0.815 53.922 53.050 0.096 0.000 0.861 130 N CB -0.018 38.568 38.487 0.165 0.000 0.986 130 N HN 0.307 nan 8.380 nan 0.000 0.428 131 E N 1.076 121.300 120.200 0.041 0.000 2.077 131 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 131 E C 2.001 178.614 176.600 0.022 0.000 0.989 131 E CA 0.793 57.214 56.400 0.036 0.000 0.800 131 E CB -0.029 29.686 29.700 0.026 0.000 0.746 131 E HN 0.287 nan 8.360 nan 0.000 0.452 132 R N -0.003 120.494 120.500 -0.005 0.000 2.120 132 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 132 R C 2.449 178.765 176.300 0.027 0.000 1.123 132 R CA 1.132 57.229 56.100 -0.005 0.000 0.975 132 R CB -0.292 29.985 30.300 -0.038 0.000 0.866 132 R HN 0.237 nan 8.270 nan 0.000 0.446 133 C N 0.049 119.381 119.300 0.054 0.000 2.466 133 C HA -0.078 4.382 4.460 -0.000 0.000 0.278 133 C C 2.270 177.316 174.990 0.093 0.000 1.288 133 C CA 0.655 59.734 59.018 0.102 0.000 1.722 133 C CB -0.680 27.153 27.740 0.156 0.000 2.017 133 C HN 0.542 nan 8.230 nan 0.000 0.488 134 D N 0.671 121.118 120.400 0.079 0.000 2.123 134 D HA -0.159 4.481 4.640 -0.000 0.000 0.196 134 D C 2.020 178.350 176.300 0.049 0.000 0.992 134 D CA 1.519 55.561 54.000 0.069 0.000 0.833 134 D CB -0.155 40.682 40.800 0.061 0.000 0.954 134 D HN 0.543 nan 8.370 nan 0.000 0.455 135 E N -0.479 119.743 120.200 0.036 0.000 2.072 135 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 135 E C 2.334 178.944 176.600 0.017 0.000 0.985 135 E CA 0.568 56.980 56.400 0.021 0.000 0.801 135 E CB -0.057 29.650 29.700 0.011 0.000 0.750 135 E HN 0.356 nan 8.360 nan 0.000 0.452 136 L N 0.458 121.695 121.223 0.024 0.000 2.046 136 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 136 L C 2.543 179.416 176.870 0.004 0.000 1.077 136 L CA 1.076 55.924 54.840 0.013 0.000 0.747 136 L CB -0.417 41.663 42.059 0.033 0.000 0.896 136 L HN 0.167 nan 8.230 nan 0.000 0.432 137 A N -0.072 122.769 122.820 0.034 0.000 1.902 137 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 137 A C 2.374 179.968 177.584 0.016 0.000 1.181 137 A CA 1.448 53.505 52.037 0.035 0.000 0.623 137 A CB -0.470 18.581 19.000 0.086 0.000 0.818 137 A HN 0.308 nan 8.150 nan 0.000 0.443 138 R N -0.642 119.869 120.500 0.019 0.000 2.096 138 R HA -0.068 4.272 4.340 -0.000 0.000 0.235 138 R C 2.449 178.747 176.300 -0.003 0.000 1.127 138 R CA 1.107 57.213 56.100 0.011 0.000 0.968 138 R CB -0.406 29.902 30.300 0.014 0.000 0.861 138 R HN 0.532 nan 8.270 nan 0.000 0.440 139 A N 1.198 124.012 122.820 -0.010 0.000 1.873 139 A HA -0.067 4.253 4.320 -0.000 0.000 0.215 139 A C 2.365 179.928 177.584 -0.035 0.000 1.186 139 A CA 1.533 53.558 52.037 -0.021 0.000 0.616 139 A CB -0.572 18.414 19.000 -0.023 0.000 0.823 139 A HN 0.371 nan 8.150 nan 0.000 0.442 140 A N -0.092 122.698 122.820 -0.049 0.000 1.933 140 A HA 0.151 4.471 4.320 -0.000 0.000 0.218 140 A C 2.460 180.013 177.584 -0.052 0.000 1.175 140 A CA 2.044 54.035 52.037 -0.077 0.000 0.628 140 A CB -0.946 17.974 19.000 -0.133 0.000 0.814 140 A HN 1.069 nan 8.150 nan 0.000 0.444 141 A N -0.951 121.855 122.820 -0.023 0.000 1.972 141 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 141 A C 2.036 179.612 177.584 -0.014 0.000 1.169 141 A CA 1.705 53.739 52.037 -0.006 0.000 0.635 141 A CB -0.430 18.575 19.000 0.007 0.000 0.810 141 A HN 0.440 nan 8.150 nan 0.000 0.446 142 M N -0.076 119.514 119.600 -0.018 0.000 2.557 142 M HA 0.038 4.518 4.480 -0.000 0.000 0.259 142 M C -0.244 176.042 176.300 -0.024 0.000 1.086 142 M CA 0.802 56.091 55.300 -0.018 0.000 1.096 142 M CB -0.678 31.912 32.600 -0.016 0.000 1.424 142 M HN 0.305 nan 8.290 nan 0.000 0.488 143 N N 0.843 119.522 118.700 -0.034 0.000 2.687 143 N HA 0.242 4.982 4.740 -0.000 0.000 0.275 143 N C -2.669 172.805 175.510 -0.060 0.000 1.789 143 N CA -0.667 52.358 53.050 -0.042 0.000 0.806 143 N CB 1.218 39.679 38.487 -0.044 0.000 1.256 143 N HN 0.139 nan 8.380 nan 0.000 0.500 144 P HA 0.068 nan 4.420 nan 0.000 0.268 144 P C 0.646 177.889 177.300 -0.094 0.000 1.205 144 P CA 0.276 63.330 63.100 -0.077 0.000 0.771 144 P CB 1.087 32.767 31.700 -0.034 0.000 0.858 145 T N -0.494 113.968 114.554 -0.153 0.000 3.087 145 T HA 0.300 4.650 4.350 -0.000 0.000 0.283 145 T C 0.466 175.069 174.700 -0.161 0.000 0.956 145 T CA -0.136 61.884 62.100 -0.133 0.000 0.894 145 T CB -0.099 68.695 68.868 -0.122 0.000 1.160 145 T HN 0.198 nan 8.240 nan 0.000 0.532 146 L N 1.770 122.831 121.223 -0.269 0.000 2.286 146 L HA 0.683 5.023 4.340 -0.000 0.000 0.265 146 L C -0.505 176.324 176.870 -0.068 0.000 1.012 146 L CA -1.263 53.422 54.840 -0.259 0.000 0.818 146 L CB 1.865 43.573 42.059 -0.586 0.000 1.337 146 L HN 0.232 nan 8.230 nan 0.000 0.438 147 E N 0.418 120.664 120.200 0.077 0.000 2.133 147 E HA 0.123 4.473 4.350 -0.000 0.000 0.274 147 E C -1.303 175.487 176.600 0.317 0.000 0.930 147 E CA -0.626 55.878 56.400 0.174 0.000 0.770 147 E CB 1.936 31.697 29.700 0.101 0.000 1.104 147 E HN 0.401 nan 8.360 nan 0.000 0.403 148 D N 3.853 124.452 120.400 0.332 0.000 2.545 148 D HA 0.041 4.681 4.640 -0.000 0.000 0.227 148 D C 0.390 176.775 176.300 0.141 0.000 1.150 148 D CA -0.039 54.070 54.000 0.182 0.000 1.046 148 D CB 0.151 40.947 40.800 -0.008 0.000 1.098 148 D HN 0.354 nan 8.370 nan 0.000 0.502 149 T N 1.202 115.832 114.554 0.127 0.000 2.760 149 T HA -0.138 4.212 4.350 -0.000 0.000 0.269 149 T C 1.735 176.469 174.700 0.057 0.000 1.047 149 T CA 1.533 63.684 62.100 0.085 0.000 1.139 149 T CB -0.032 68.876 68.868 0.067 0.000 0.855 149 T HN 0.533 nan 8.240 nan 0.000 0.471 150 G N -0.739 108.086 108.800 0.043 0.000 2.712 150 G HA2 0.004 3.964 3.960 -0.000 0.000 0.212 150 G HA3 0.004 3.964 3.960 -0.000 0.000 0.212 150 G C 0.345 175.262 174.900 0.028 0.000 1.142 150 G CA -0.413 44.694 45.100 0.011 0.000 0.789 150 G HN 0.596 nan 8.290 nan 0.000 0.535 151 Y N 1.581 121.855 120.300 -0.044 0.000 2.632 151 Y HA 0.316 4.866 4.550 -0.000 0.000 0.329 151 Y C 0.218 176.103 175.900 -0.026 0.000 1.174 151 Y CA -0.017 58.058 58.100 -0.041 0.000 1.469 151 Y CB 0.423 38.861 38.460 -0.036 0.000 1.242 151 Y HN 0.083 nan 8.280 nan 0.000 0.540 152 Q N 5.290 124.624 119.800 -0.775 0.000 2.321 152 Q HA 0.395 4.735 4.340 -0.000 0.000 0.270 152 Q C -0.577 174.928 176.000 -0.826 0.000 1.032 152 Q CA -1.046 54.374 55.803 -0.638 0.000 0.784 152 Q CB 2.373 30.934 28.738 -0.295 0.000 1.264 152 Q HN 0.644 nan 8.270 nan 0.000 0.448 153 V N 0.000 119.550 119.914 -0.607 0.000 2.409 153 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 153 V CA 0.000 62.099 62.300 -0.335 0.000 1.235 153 V CB 0.000 31.740 31.823 -0.138 0.000 1.184 153 V HN 0.000 nan 8.190 nan 0.000 0.556