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 1lav_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKQVEIFTD GSCLGNPGPG GYGAILRYRG REKTFSAGYT RTTNNRMELM DATA SEQUENCE AAIVALEALK EHCEVILSTD SQYLRQGITQ WIHNWKKRGW KTADKKPVKN DATA SEQUENCE VDLWQRLDAA LGQHQIKWEW VKGHAGHPEN ERCDELARAA AMNPTLEDTG DATA SEQUENCE YQVEV 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 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 L N 4.177 125.406 121.223 0.010 0.000 2.380 2 L HA 0.225 4.537 4.340 -0.046 0.000 0.273 2 L C 0.941 177.819 176.870 0.013 0.000 1.138 2 L CA -0.295 54.552 54.840 0.012 0.000 0.832 2 L CB 0.783 42.855 42.059 0.022 0.000 1.124 2 L HN 0.696 nan 8.230 nan 0.000 0.454 3 K N 2.021 122.425 120.400 0.006 0.000 2.418 3 K HA 0.072 4.365 4.320 -0.046 0.000 0.195 3 K C 0.145 176.748 176.600 0.005 0.000 1.035 3 K CA 0.541 56.832 56.287 0.006 0.000 1.003 3 K CB 0.112 32.612 32.500 0.000 0.000 0.793 3 K HN 0.530 nan 8.250 nan 0.000 0.494 4 Q N -0.530 119.268 119.800 -0.003 0.000 2.423 4 Q HA 0.347 4.659 4.340 -0.046 0.000 0.278 4 Q C -1.327 174.663 176.000 -0.016 0.000 1.097 4 Q CA -0.598 55.192 55.803 -0.021 0.000 0.809 4 Q CB 2.794 31.501 28.738 -0.052 0.000 1.391 4 Q HN -0.202 nan 8.270 nan 0.000 0.428 5 V N 2.819 122.710 119.914 -0.039 0.000 2.488 5 V HA 0.157 4.249 4.120 -0.046 0.000 0.277 5 V C -0.539 175.486 176.094 -0.114 0.000 1.046 5 V CA 0.171 62.446 62.300 -0.042 0.000 0.986 5 V CB 1.095 32.861 31.823 -0.096 0.000 0.989 5 V HN 0.702 nan 8.190 nan 0.000 0.475 6 E N 5.662 125.820 120.200 -0.071 0.000 2.158 6 E HA 0.613 4.935 4.350 -0.046 0.000 0.271 6 E C -1.058 175.438 176.600 -0.174 0.000 0.911 6 E CA -0.449 55.846 56.400 -0.175 0.000 0.767 6 E CB 2.282 31.938 29.700 -0.074 0.000 1.120 6 E HN 0.530 nan 8.360 nan 0.000 0.405 7 I N 3.056 123.378 120.570 -0.414 0.000 2.545 7 I HA 0.435 4.578 4.170 -0.046 0.000 0.292 7 I C -1.038 174.753 176.117 -0.544 0.000 1.040 7 I CA -0.853 60.274 61.300 -0.289 0.000 1.068 7 I CB 1.111 38.977 38.000 -0.222 0.000 1.251 7 I HN 0.387 nan 8.210 nan 0.000 0.424 8 F N 2.705 122.685 119.950 0.050 0.000 2.547 8 F HA 0.668 5.166 4.527 -0.049 0.000 0.316 8 F C 0.156 176.022 175.800 0.109 0.000 1.121 8 F CA -0.680 57.372 58.000 0.087 0.000 0.911 8 F CB 2.360 41.420 39.000 0.101 0.000 1.179 8 F HN 0.363 nan 8.300 nan 0.000 0.443 9 T N -1.122 113.594 114.554 0.270 0.000 2.900 9 T HA 0.742 5.064 4.350 -0.046 0.000 0.303 9 T C -1.780 173.051 174.700 0.219 0.000 1.142 9 T CA -0.652 61.583 62.100 0.225 0.000 1.007 9 T CB 2.796 71.763 68.868 0.165 0.000 1.156 9 T HN 0.498 nan 8.240 nan 0.000 0.490 10 D N -0.896 119.632 120.400 0.212 0.000 2.623 10 D HA 0.689 5.302 4.640 -0.046 0.000 0.241 10 D C -0.881 175.538 176.300 0.198 0.000 1.241 10 D CA -0.053 54.057 54.000 0.184 0.000 0.788 10 D CB 2.258 43.152 40.800 0.158 0.000 1.413 10 D HN 1.113 nan 8.370 nan 0.000 0.429 11 G N -0.150 108.748 108.800 0.162 0.000 2.733 11 G HA2 0.561 4.493 3.960 -0.046 0.000 0.297 11 G HA3 0.561 4.493 3.960 -0.046 0.000 0.297 11 G C -1.519 173.448 174.900 0.112 0.000 1.422 11 G CA -0.396 44.801 45.100 0.162 0.000 0.942 11 G HN 0.300 nan 8.290 nan 0.000 0.510 12 S N -1.049 114.711 115.700 0.101 0.000 2.541 12 S HA 0.712 5.154 4.470 -0.046 0.000 0.271 12 S C -1.445 173.185 174.600 0.049 0.000 1.133 12 S CA -0.496 57.743 58.200 0.065 0.000 0.876 12 S CB 1.661 64.897 63.200 0.060 0.000 1.105 12 S HN 1.178 nan 8.310 nan 0.000 0.470 13 C N 4.474 123.789 119.300 0.026 0.000 2.783 13 C HA 0.565 4.998 4.460 -0.046 0.000 0.312 13 C C 0.994 175.984 174.990 0.001 0.000 1.182 13 C CA -0.599 58.423 59.018 0.006 0.000 1.432 13 C CB 0.512 28.241 27.740 -0.017 0.000 1.933 13 C HN 1.007 nan 8.230 nan 0.000 0.473 14 L N 3.221 124.441 121.223 -0.005 0.000 2.307 14 L HA 0.350 4.662 4.340 -0.046 0.000 0.211 14 L C 1.358 178.221 176.870 -0.012 0.000 1.099 14 L CA 1.001 55.838 54.840 -0.005 0.000 0.816 14 L CB -0.445 41.612 42.059 -0.003 0.000 0.952 14 L HN 0.820 nan 8.230 nan 0.000 0.455 15 G N -1.041 107.744 108.800 -0.024 0.000 3.022 15 G HA2 0.346 4.278 3.960 -0.046 0.000 0.284 15 G HA3 0.346 4.278 3.960 -0.046 0.000 0.284 15 G C -1.540 173.336 174.900 -0.040 0.000 1.375 15 G CA -0.433 44.651 45.100 -0.027 0.000 0.902 15 G HN -0.044 nan 8.290 nan 0.000 0.538 16 N N 1.101 119.782 118.700 -0.032 0.000 2.727 16 N HA 0.449 5.162 4.740 -0.046 0.000 0.252 16 N C -2.258 173.247 175.510 -0.008 0.000 1.283 16 N CA -0.938 52.095 53.050 -0.028 0.000 0.782 16 N CB 1.295 39.779 38.487 -0.003 0.000 1.199 16 N HN 0.453 nan 8.380 nan 0.000 0.520 17 P HA 0.711 nan 4.420 nan 0.000 0.280 17 P C -0.184 177.036 177.300 -0.133 0.000 1.272 17 P CA -0.420 62.562 63.100 -0.197 0.000 0.819 17 P CB 1.752 33.152 31.700 -0.499 0.000 1.122 18 G N -0.353 108.360 108.800 -0.145 0.000 2.606 18 G HA2 0.535 4.468 3.960 -0.046 0.000 0.300 18 G HA3 0.535 4.468 3.960 -0.046 0.000 0.300 18 G C -3.314 171.541 174.900 -0.075 0.000 1.360 18 G CA -1.046 44.004 45.100 -0.084 0.000 0.783 18 G HN 0.363 nan 8.290 nan 0.000 0.484 19 P HA 0.482 nan 4.420 nan 0.000 0.275 19 P C 0.173 177.481 177.300 0.013 0.000 1.227 19 P CA 0.194 63.292 63.100 -0.003 0.000 0.781 19 P CB 1.657 33.355 31.700 -0.002 0.000 0.906 20 G N 0.479 109.314 108.800 0.058 0.000 2.687 20 G HA2 0.746 4.679 3.960 -0.046 0.000 0.291 20 G HA3 0.746 4.679 3.960 -0.046 0.000 0.291 20 G C -1.225 173.761 174.900 0.142 0.000 1.420 20 G CA -0.612 44.533 45.100 0.074 0.000 0.796 20 G HN 0.700 nan 8.290 nan 0.000 0.485 21 G N -1.864 107.021 108.800 0.141 0.000 2.600 21 G HA2 0.767 4.700 3.960 -0.046 0.000 0.293 21 G HA3 0.767 4.700 3.960 -0.046 0.000 0.293 21 G C -1.697 173.314 174.900 0.184 0.000 1.408 21 G CA -0.142 45.040 45.100 0.137 0.000 0.782 21 G HN 1.609 nan 8.290 nan 0.000 0.482 22 Y N -1.961 118.426 120.300 0.146 0.000 2.615 22 Y HA 0.855 5.396 4.550 -0.015 0.000 0.341 22 Y C -0.067 175.907 175.900 0.123 0.000 1.089 22 Y CA -1.528 56.648 58.100 0.126 0.000 1.049 22 Y CB 1.638 40.179 38.460 0.135 0.000 1.296 22 Y HN 1.024 nan 8.280 nan 0.000 0.470 23 G N 0.358 109.351 108.800 0.321 0.000 2.687 23 G HA2 0.741 4.674 3.960 -0.046 0.000 0.301 23 G HA3 0.741 4.674 3.960 -0.046 0.000 0.301 23 G C -1.947 173.173 174.900 0.368 0.000 1.416 23 G CA -0.609 44.644 45.100 0.254 0.000 1.005 23 G HN 1.146 nan 8.290 nan 0.000 0.509 24 A N 2.150 125.224 122.820 0.424 0.000 2.393 24 A HA 0.843 5.135 4.320 -0.046 0.000 0.306 24 A C -0.915 176.916 177.584 0.412 0.000 1.050 24 A CA -0.573 51.699 52.037 0.391 0.000 0.724 24 A CB 1.252 20.447 19.000 0.325 0.000 1.248 24 A HN 0.675 nan 8.150 nan 0.000 0.424 25 I N 2.180 122.965 120.570 0.359 0.000 2.406 25 I HA 0.419 4.562 4.170 -0.046 0.000 0.290 25 I C -1.134 175.201 176.117 0.362 0.000 0.999 25 I CA -0.763 60.724 61.300 0.311 0.000 1.124 25 I CB 1.929 40.061 38.000 0.219 0.000 1.289 25 I HN 0.558 nan 8.210 nan 0.000 0.441 26 L N 7.276 128.687 121.223 0.314 0.000 2.343 26 L HA 0.494 4.806 4.340 -0.046 0.000 0.278 26 L C -0.675 176.326 176.870 0.219 0.000 0.996 26 L CA -0.255 54.747 54.840 0.271 0.000 0.831 26 L CB 1.157 43.450 42.059 0.390 0.000 1.232 26 L HN 0.467 nan 8.230 nan 0.000 0.413 27 R N 4.949 125.565 120.500 0.193 0.000 2.280 27 R HA 0.331 4.644 4.340 -0.046 0.000 0.326 27 R C -1.705 174.717 176.300 0.203 0.000 1.080 27 R CA -0.488 55.714 56.100 0.170 0.000 1.002 27 R CB 0.717 31.107 30.300 0.151 0.000 1.136 27 R HN 0.542 nan 8.270 nan 0.000 0.509 28 Y N 3.694 124.018 120.300 0.040 0.000 2.406 28 Y HA 0.319 4.839 4.550 -0.050 0.000 0.340 28 Y C 0.282 176.194 175.900 0.021 0.000 0.975 28 Y CA -0.959 57.157 58.100 0.026 0.000 1.056 28 Y CB 0.582 39.066 38.460 0.040 0.000 1.210 28 Y HN 0.543 nan 8.280 nan 0.000 0.448 29 R N 2.351 122.760 120.500 -0.151 0.000 4.029 29 R HA -0.202 4.111 4.340 -0.046 0.000 0.323 29 R C 0.903 177.150 176.300 -0.089 0.000 0.241 29 R CA 1.603 57.560 56.100 -0.239 0.000 1.076 29 R CB -1.796 28.246 30.300 -0.431 0.000 1.036 29 R HN 1.014 nan 8.270 nan 0.000 0.544 30 G N 2.008 110.759 108.800 -0.081 0.000 3.126 30 G HA2 0.194 4.127 3.960 -0.046 0.000 0.224 30 G HA3 0.194 4.127 3.960 -0.046 0.000 0.224 30 G C 0.334 175.222 174.900 -0.020 0.000 1.142 30 G CA -0.040 45.038 45.100 -0.037 0.000 0.759 30 G HN 0.228 nan 8.290 nan 0.000 0.550 31 R N -0.030 120.459 120.500 -0.018 0.000 2.691 31 R HA 0.596 4.909 4.340 -0.046 0.000 0.259 31 R C -0.937 175.386 176.300 0.038 0.000 1.048 31 R CA -0.742 55.359 56.100 0.001 0.000 1.086 31 R CB 1.400 31.695 30.300 -0.009 0.000 1.166 31 R HN 0.118 nan 8.270 nan 0.000 0.526 32 E N 1.455 121.670 120.200 0.024 0.000 2.145 32 E HA 0.200 4.523 4.350 -0.046 0.000 0.262 32 E C -1.258 175.339 176.600 -0.004 0.000 0.883 32 E CA -0.484 55.938 56.400 0.037 0.000 0.748 32 E CB 1.054 30.766 29.700 0.020 0.000 1.140 32 E HN 0.258 nan 8.360 nan 0.000 0.417 33 K N 2.117 122.517 120.400 -0.000 0.000 2.130 33 K HA 0.415 4.707 4.320 -0.046 0.000 0.268 33 K C -0.995 175.460 176.600 -0.243 0.000 0.983 33 K CA -0.423 55.759 56.287 -0.175 0.000 0.893 33 K CB 1.972 34.352 32.500 -0.200 0.000 1.066 33 K HN 0.329 nan 8.250 nan 0.000 0.450 34 T N 2.971 117.284 114.554 -0.402 0.000 2.812 34 T HA 0.520 4.842 4.350 -0.046 0.000 0.282 34 T C -1.123 173.344 174.700 -0.389 0.000 0.990 34 T CA -0.644 61.313 62.100 -0.238 0.000 0.960 34 T CB 0.284 69.099 68.868 -0.089 0.000 0.948 34 T HN 0.228 nan 8.240 nan 0.000 0.438 35 F N 1.367 121.390 119.950 0.122 0.000 2.520 35 F HA 0.775 5.275 4.527 -0.046 0.000 0.322 35 F C 0.536 176.419 175.800 0.138 0.000 1.103 35 F CA -0.851 57.251 58.000 0.170 0.000 0.926 35 F CB 2.222 41.390 39.000 0.281 0.000 1.154 35 F HN 0.505 nan 8.300 nan 0.000 0.453 36 S N 1.827 117.599 115.700 0.120 0.000 2.570 36 S HA 0.830 5.272 4.470 -0.046 0.000 0.286 36 S C -1.717 172.613 174.600 -0.450 0.000 1.143 36 S CA -0.266 57.729 58.200 -0.341 0.000 0.921 36 S CB 0.981 64.096 63.200 -0.142 0.000 1.108 36 S HN 1.263 nan 8.310 nan 0.000 0.456 37 A N 2.658 124.974 122.820 -0.841 0.000 2.549 37 A HA 0.920 5.213 4.320 -0.046 0.000 0.297 37 A C -0.071 177.256 177.584 -0.429 0.000 1.061 37 A CA -0.283 51.457 52.037 -0.495 0.000 0.690 37 A CB 1.410 20.221 19.000 -0.316 0.000 1.287 37 A HN 1.418 nan 8.150 nan 0.000 0.402 38 G N -0.220 108.377 108.800 -0.338 0.000 2.416 38 G HA2 0.606 4.539 3.960 -0.046 0.000 0.329 38 G HA3 0.606 4.539 3.960 -0.046 0.000 0.329 38 G C -1.505 173.190 174.900 -0.342 0.000 1.173 38 G CA -0.341 44.643 45.100 -0.193 0.000 0.929 38 G HN 0.494 nan 8.290 nan 0.000 0.475 39 Y N 0.524 120.820 120.300 -0.007 0.000 2.364 39 Y HA 0.298 4.833 4.550 -0.025 0.000 0.340 39 Y C 1.861 177.747 175.900 -0.023 0.000 0.975 39 Y CA -0.292 57.808 58.100 0.001 0.000 1.089 39 Y CB 2.458 40.928 38.460 0.018 0.000 1.192 39 Y HN 0.717 nan 8.280 nan 0.000 0.454 40 T N -0.160 114.453 114.554 0.099 0.000 2.759 40 T HA -0.179 4.143 4.350 -0.046 0.000 0.269 40 T C 0.718 175.426 174.700 0.013 0.000 1.042 40 T CA 1.258 63.383 62.100 0.040 0.000 1.140 40 T CB 0.012 68.896 68.868 0.027 0.000 0.864 40 T HN 0.576 nan 8.240 nan 0.000 0.455 41 R N 0.130 120.632 120.500 0.003 0.000 2.569 41 R HA 0.502 4.814 4.340 -0.046 0.000 0.293 41 R C -1.059 175.087 176.300 -0.257 0.000 1.186 41 R CA -0.155 55.873 56.100 -0.119 0.000 0.956 41 R CB 1.695 31.936 30.300 -0.097 0.000 1.196 41 R HN 0.309 nan 8.270 nan 0.000 0.444 42 T N 0.605 114.970 114.554 -0.314 0.000 2.612 42 T HA 0.536 4.859 4.350 -0.046 0.000 0.296 42 T C -1.165 173.320 174.700 -0.357 0.000 1.148 42 T CA -0.052 61.810 62.100 -0.397 0.000 1.077 42 T CB 1.391 70.149 68.868 -0.184 0.000 1.591 42 T HN 0.578 nan 8.240 nan 0.000 0.479 43 T N -0.736 113.696 114.554 -0.204 0.000 2.916 43 T HA 0.449 4.771 4.350 -0.046 0.000 0.292 43 T C 0.854 175.505 174.700 -0.082 0.000 1.064 43 T CA -0.536 61.491 62.100 -0.120 0.000 1.011 43 T CB 1.458 70.292 68.868 -0.056 0.000 1.152 43 T HN 0.617 nan 8.240 nan 0.000 0.510 44 N N 0.678 119.339 118.700 -0.065 0.000 2.104 44 N HA -0.145 4.567 4.740 -0.046 0.000 0.190 44 N C 1.680 177.151 175.510 -0.065 0.000 1.024 44 N CA 1.948 54.975 53.050 -0.039 0.000 0.853 44 N CB -0.295 38.180 38.487 -0.021 0.000 1.008 44 N HN 0.694 nan 8.380 nan 0.000 0.424 45 N N -0.295 118.301 118.700 -0.172 0.000 2.120 45 N HA -0.116 4.597 4.740 -0.046 0.000 0.188 45 N C 1.566 176.999 175.510 -0.129 0.000 1.024 45 N CA 0.730 53.579 53.050 -0.334 0.000 0.852 45 N CB -0.043 37.815 38.487 -1.048 0.000 1.003 45 N HN 0.246 nan 8.380 nan 0.000 0.424 46 R N 0.256 120.690 120.500 -0.111 0.000 2.092 46 R HA 0.047 4.359 4.340 -0.046 0.000 0.231 46 R C 2.067 178.308 176.300 -0.098 0.000 1.119 46 R CA 0.962 57.009 56.100 -0.089 0.000 0.970 46 R CB -0.060 30.194 30.300 -0.078 0.000 0.864 46 R HN 0.265 nan 8.270 nan 0.000 0.440 47 M N 0.388 119.958 119.600 -0.051 0.000 2.200 47 M HA -0.090 4.362 4.480 -0.046 0.000 0.265 47 M C 1.750 178.079 176.300 0.049 0.000 1.066 47 M CA 1.582 56.898 55.300 0.027 0.000 1.127 47 M CB -0.571 32.088 32.600 0.098 0.000 1.379 47 M HN 0.146 nan 8.290 nan 0.000 0.420 48 E N 0.384 120.614 120.200 0.049 0.000 2.110 48 E HA -0.120 4.203 4.350 -0.046 0.000 0.193 48 E C 2.177 178.790 176.600 0.022 0.000 0.988 48 E CA 0.892 57.340 56.400 0.080 0.000 0.804 48 E CB -0.082 29.697 29.700 0.131 0.000 0.745 48 E HN 0.441 nan 8.360 nan 0.000 0.458 49 L N -0.010 121.183 121.223 -0.049 0.000 2.109 49 L HA -0.111 4.202 4.340 -0.046 0.000 0.207 49 L C 2.519 179.282 176.870 -0.178 0.000 1.086 49 L CA 0.581 55.318 54.840 -0.172 0.000 0.760 49 L CB -0.180 41.684 42.059 -0.325 0.000 0.910 49 L HN 0.232 nan 8.230 nan 0.000 0.437 50 M N 0.119 119.602 119.600 -0.195 0.000 2.159 50 M HA -0.158 4.295 4.480 -0.046 0.000 0.263 50 M C 2.268 178.273 176.300 -0.493 0.000 1.063 50 M CA 1.924 57.034 55.300 -0.317 0.000 1.110 50 M CB -0.362 32.054 32.600 -0.306 0.000 1.374 50 M HN 0.204 nan 8.290 nan 0.000 0.411 51 A N -0.201 122.409 122.820 -0.350 0.000 1.865 51 A HA -0.082 4.210 4.320 -0.046 0.000 0.217 51 A C 2.379 179.848 177.584 -0.191 0.000 1.191 51 A CA 2.391 54.272 52.037 -0.260 0.000 0.623 51 A CB -1.558 17.478 19.000 0.060 0.000 0.826 51 A HN 0.624 nan 8.150 nan 0.000 0.444 52 A N -0.230 122.533 122.820 -0.095 0.000 1.877 52 A HA -0.097 4.195 4.320 -0.046 0.000 0.216 52 A C 2.159 179.673 177.584 -0.116 0.000 1.186 52 A CA 1.590 53.603 52.037 -0.040 0.000 0.620 52 A CB -0.670 18.377 19.000 0.079 0.000 0.822 52 A HN 0.521 nan 8.150 nan 0.000 0.443 53 I N -0.432 120.045 120.570 -0.155 0.000 2.099 53 I HA -0.245 3.898 4.170 -0.046 0.000 0.239 53 I C 2.352 178.327 176.117 -0.236 0.000 1.066 53 I CA 1.513 62.715 61.300 -0.164 0.000 1.324 53 I CB -0.505 37.397 38.000 -0.163 0.000 1.037 53 I HN 0.155 nan 8.210 nan 0.000 0.401 54 V N 1.072 120.778 119.914 -0.346 0.000 2.469 54 V HA -0.300 3.793 4.120 -0.046 0.000 0.251 54 V C 2.642 178.349 176.094 -0.645 0.000 1.064 54 V CA 1.922 63.954 62.300 -0.446 0.000 1.066 54 V CB -1.079 30.462 31.823 -0.470 0.000 0.667 54 V HN 0.513 nan 8.190 nan 0.000 0.461 55 A N -0.182 122.308 122.820 -0.551 0.000 1.873 55 A HA -0.106 4.186 4.320 -0.046 0.000 0.215 55 A C 2.196 179.567 177.584 -0.355 0.000 1.186 55 A CA 1.642 53.388 52.037 -0.485 0.000 0.616 55 A CB -0.451 18.413 19.000 -0.226 0.000 0.823 55 A HN 0.493 nan 8.150 nan 0.000 0.442 56 L N -0.764 120.288 121.223 -0.284 0.000 2.109 56 L HA -0.134 4.178 4.340 -0.046 0.000 0.207 56 L C 2.353 179.106 176.870 -0.194 0.000 1.086 56 L CA 1.263 55.944 54.840 -0.264 0.000 0.760 56 L CB -0.572 41.385 42.059 -0.169 0.000 0.910 56 L HN 0.438 nan 8.230 nan 0.000 0.437 57 E N 0.213 120.313 120.200 -0.167 0.000 2.401 57 E HA -0.153 4.169 4.350 -0.046 0.000 0.199 57 E C 2.052 178.597 176.600 -0.092 0.000 1.023 57 E CA 0.725 57.066 56.400 -0.099 0.000 0.859 57 E CB -0.005 29.641 29.700 -0.090 0.000 0.780 57 E HN 0.485 nan 8.360 nan 0.000 0.523 58 A N 0.711 123.440 122.820 -0.150 0.000 2.072 58 A HA 0.042 4.334 4.320 -0.046 0.000 0.216 58 A C 1.065 178.615 177.584 -0.055 0.000 1.156 58 A CA 0.052 52.065 52.037 -0.040 0.000 0.701 58 A CB -0.021 19.009 19.000 0.050 0.000 0.816 58 A HN 0.084 nan 8.150 nan 0.000 0.458 59 L N 0.764 121.843 121.223 -0.241 0.000 2.410 59 L HA 0.123 4.436 4.340 -0.046 0.000 0.273 59 L C 0.704 177.559 176.870 -0.025 0.000 1.144 59 L CA -0.415 54.195 54.840 -0.383 0.000 0.863 59 L CB 0.643 42.407 42.059 -0.493 0.000 1.140 59 L HN 0.123 nan 8.230 nan 0.000 0.463 60 K N 2.991 123.463 120.400 0.120 0.000 2.358 60 K HA 0.148 4.441 4.320 -0.046 0.000 0.197 60 K C 0.194 176.815 176.600 0.036 0.000 1.025 60 K CA 0.175 56.521 56.287 0.098 0.000 1.104 60 K CB 0.378 32.956 32.500 0.131 0.000 0.855 60 K HN 0.651 nan 8.250 nan 0.000 0.531 61 E N -0.186 120.043 120.200 0.049 0.000 2.446 61 E HA 0.214 4.537 4.350 -0.046 0.000 0.276 61 E C -0.843 175.707 176.600 -0.083 0.000 0.969 61 E CA -0.734 55.623 56.400 -0.071 0.000 0.800 61 E CB 0.761 30.495 29.700 0.056 0.000 1.341 61 E HN 0.002 nan 8.360 nan 0.000 0.460 62 H N 0.061 119.143 119.070 0.020 0.000 2.955 62 H HA 0.246 4.776 4.556 -0.045 0.000 0.290 62 H C -0.081 175.323 175.328 0.127 0.000 1.047 62 H CA -0.021 56.002 56.048 -0.041 0.000 1.484 62 H CB 0.165 29.874 29.762 -0.087 0.000 1.501 62 H HN 0.396 nan 8.280 nan 0.000 0.521 63 C N 2.561 122.126 119.300 0.441 0.000 2.668 63 C HA 0.330 4.763 4.460 -0.046 0.000 0.355 63 C C 0.540 175.621 174.990 0.153 0.000 1.277 63 C CA -0.927 58.232 59.018 0.234 0.000 1.787 63 C CB 1.510 29.301 27.740 0.085 0.000 2.233 63 C HN 0.723 nan 8.230 nan 0.000 0.495 64 E N 0.792 121.019 120.200 0.044 0.000 2.073 64 E HA 0.537 4.860 4.350 -0.046 0.000 0.269 64 E C -1.100 175.444 176.600 -0.093 0.000 0.917 64 E CA -0.097 56.291 56.400 -0.020 0.000 0.757 64 E CB 1.211 30.901 29.700 -0.016 0.000 1.111 64 E HN 0.414 nan 8.360 nan 0.000 0.410 65 V N 3.290 123.106 119.914 -0.163 0.000 2.769 65 V HA 0.482 4.575 4.120 -0.046 0.000 0.312 65 V C -0.445 175.458 176.094 -0.318 0.000 1.058 65 V CA -1.073 61.068 62.300 -0.265 0.000 0.952 65 V CB 1.819 33.427 31.823 -0.359 0.000 1.019 65 V HN 0.547 nan 8.190 nan 0.000 0.445 66 I N 3.959 124.323 120.570 -0.343 0.000 2.448 66 I HA 0.533 4.675 4.170 -0.046 0.000 0.281 66 I C -1.088 174.746 176.117 -0.471 0.000 1.027 66 I CA -0.168 60.908 61.300 -0.372 0.000 1.111 66 I CB 1.065 38.900 38.000 -0.274 0.000 1.236 66 I HN 0.645 nan 8.210 nan 0.000 0.452 67 L N 6.595 127.479 121.223 -0.564 0.000 2.296 67 L HA 0.647 4.960 4.340 -0.046 0.000 0.286 67 L C -0.448 176.202 176.870 -0.366 0.000 1.023 67 L CA -0.182 54.354 54.840 -0.507 0.000 0.812 67 L CB 1.375 43.067 42.059 -0.611 0.000 1.223 67 L HN 0.693 nan 8.230 nan 0.000 0.421 68 S N 3.354 118.853 115.700 -0.334 0.000 2.449 68 S HA 0.740 5.182 4.470 -0.046 0.000 0.310 68 S C -0.610 174.036 174.600 0.077 0.000 1.096 68 S CA -0.244 57.879 58.200 -0.128 0.000 1.095 68 S CB 1.313 64.438 63.200 -0.124 0.000 1.007 68 S HN 0.784 nan 8.310 nan 0.000 0.474 69 T N 1.828 116.485 114.554 0.172 0.000 2.830 69 T HA 0.343 4.665 4.350 -0.046 0.000 0.322 69 T C -1.056 173.828 174.700 0.307 0.000 1.501 69 T CA -0.509 61.749 62.100 0.263 0.000 1.036 69 T CB 1.364 70.425 68.868 0.322 0.000 1.379 69 T HN 0.706 nan 8.240 nan 0.000 0.493 70 D N 0.887 121.429 120.400 0.236 0.000 2.398 70 D HA 0.156 4.768 4.640 -0.046 0.000 0.210 70 D C 0.730 177.131 176.300 0.169 0.000 1.094 70 D CA -0.127 53.988 54.000 0.192 0.000 0.839 70 D CB 0.093 40.969 40.800 0.126 0.000 0.963 70 D HN 0.330 nan 8.370 nan 0.000 0.506 71 S N 0.591 116.410 115.700 0.200 0.000 2.509 71 S HA -0.058 4.385 4.470 -0.046 0.000 0.287 71 S C 1.087 175.725 174.600 0.063 0.000 1.248 71 S CA -0.287 58.005 58.200 0.154 0.000 1.089 71 S CB 0.874 64.187 63.200 0.188 0.000 0.900 71 S HN 0.322 nan 8.310 nan 0.000 0.496 72 Q N 4.286 124.108 119.800 0.036 0.000 2.123 72 Q HA -0.141 4.172 4.340 -0.046 0.000 0.199 72 Q C 1.330 177.297 176.000 -0.056 0.000 0.966 72 Q CA 1.276 57.041 55.803 -0.064 0.000 0.845 72 Q CB -0.253 28.475 28.738 -0.015 0.000 0.907 72 Q HN 1.010 nan 8.270 nan 0.000 0.439 73 Y N 1.002 121.286 120.300 -0.027 0.000 2.181 73 Y HA -0.228 4.294 4.550 -0.047 0.000 0.288 73 Y C 1.893 177.829 175.900 0.059 0.000 1.146 73 Y CA 1.436 59.581 58.100 0.076 0.000 1.164 73 Y CB -0.308 38.262 38.460 0.184 0.000 0.982 73 Y HN 0.112 nan 8.280 nan 0.000 0.515 74 L N -0.263 120.982 121.223 0.037 0.000 1.994 74 L HA -0.270 4.043 4.340 -0.046 0.000 0.208 74 L C 2.844 179.524 176.870 -0.315 0.000 1.071 74 L CA 1.765 56.591 54.840 -0.024 0.000 0.745 74 L CB -0.480 41.641 42.059 0.102 0.000 0.892 74 L HN 0.190 nan 8.230 nan 0.000 0.431 75 R N -0.372 119.733 120.500 -0.658 0.000 2.097 75 R HA -0.240 4.072 4.340 -0.046 0.000 0.236 75 R C 2.276 177.982 176.300 -0.990 0.000 1.135 75 R CA 2.064 57.353 56.100 -1.352 0.000 0.934 75 R CB -0.257 29.026 30.300 -1.693 0.000 0.846 75 R HN 0.468 nan 8.270 nan 0.000 0.431 76 Q N -1.060 118.207 119.800 -0.888 0.000 2.096 76 Q HA -0.132 4.180 4.340 -0.046 0.000 0.204 76 Q C 2.043 176.995 176.000 -1.748 0.000 0.982 76 Q CA 1.521 56.598 55.803 -1.210 0.000 0.850 76 Q CB -0.243 27.773 28.738 -1.203 0.000 0.901 76 Q HN 0.566 nan 8.270 nan 0.000 0.422 77 G N 1.344 109.300 108.800 -1.407 0.000 2.480 77 G HA2 -0.247 3.686 3.960 -0.046 0.000 0.216 77 G HA3 -0.247 3.686 3.960 -0.046 0.000 0.216 77 G C 1.370 175.755 174.900 -0.858 0.000 1.200 77 G CA 0.689 45.059 45.100 -1.215 0.000 0.782 77 G HN 0.176 nan 8.290 nan 0.000 0.554 78 I N 2.128 122.385 120.570 -0.520 0.000 2.194 78 I HA -0.175 3.967 4.170 -0.046 0.000 0.246 78 I C 3.078 178.942 176.117 -0.422 0.000 1.093 78 I CA 2.170 63.225 61.300 -0.408 0.000 1.355 78 I CB -1.544 36.129 38.000 -0.546 0.000 1.046 78 I HN 0.409 nan 8.210 nan 0.000 0.413 79 T N -2.380 111.857 114.554 -0.528 0.000 3.054 79 T HA 0.003 4.325 4.350 -0.046 0.000 0.259 79 T C 1.560 176.001 174.700 -0.432 0.000 1.092 79 T CA 0.527 62.381 62.100 -0.410 0.000 1.121 79 T CB 0.077 68.714 68.868 -0.385 0.000 0.912 79 T HN 0.437 nan 8.240 nan 0.000 0.489 80 Q N -1.581 117.841 119.800 -0.630 0.000 2.254 80 Q HA 0.244 4.557 4.340 -0.046 0.000 0.259 80 Q C 1.185 176.947 176.000 -0.397 0.000 0.815 80 Q CA -0.239 55.271 55.803 -0.488 0.000 0.961 80 Q CB 0.556 29.003 28.738 -0.486 0.000 1.140 80 Q HN 0.493 nan 8.270 nan 0.000 0.502 81 W N 0.178 121.019 121.300 -0.765 0.000 3.033 81 W HA 0.318 4.950 4.660 -0.047 0.000 0.250 81 W C 1.745 177.456 176.519 -1.348 0.000 1.105 81 W CA -0.551 56.024 57.345 -1.282 0.000 1.655 81 W CB -0.766 27.472 29.460 -2.036 0.000 1.001 81 W HN -0.021 nan 8.180 nan 0.000 0.653 82 I N 0.858 120.948 120.570 -0.800 0.000 2.145 82 I HA -0.423 3.719 4.170 -0.046 0.000 0.244 82 I C 2.589 178.536 176.117 -0.282 0.000 1.075 82 I CA 2.367 63.419 61.300 -0.414 0.000 1.332 82 I CB -0.359 37.527 38.000 -0.190 0.000 1.033 82 I HN 0.012 nan 8.210 nan 0.000 0.410 83 H N 1.537 120.429 119.070 -0.296 0.000 2.253 83 H HA -0.205 4.323 4.556 -0.046 0.000 0.296 83 H C 2.012 177.203 175.328 -0.228 0.000 1.074 83 H CA 2.443 58.367 56.048 -0.208 0.000 1.263 83 H CB -0.145 29.518 29.762 -0.165 0.000 1.363 83 H HN 0.289 nan 8.280 nan 0.000 0.489 84 N N -0.351 118.247 118.700 -0.170 0.000 2.289 84 N HA -0.171 4.542 4.740 -0.046 0.000 0.184 84 N C 1.566 176.960 175.510 -0.194 0.000 1.016 84 N CA 0.941 53.880 53.050 -0.185 0.000 0.872 84 N CB -0.297 38.102 38.487 -0.148 0.000 0.973 84 N HN 0.515 nan 8.380 nan 0.000 0.433 85 W N 1.771 122.818 121.300 -0.422 0.000 2.436 85 W HA 0.076 4.708 4.660 -0.047 0.000 0.284 85 W C 2.044 177.998 176.519 -0.943 0.000 1.225 85 W CA 0.302 57.263 57.345 -0.640 0.000 1.271 85 W CB -0.455 28.546 29.460 -0.765 0.000 1.114 85 W HN 0.132 nan 8.180 nan 0.000 0.559 86 K N 0.130 120.117 120.400 -0.689 0.000 2.057 86 K HA -0.130 4.163 4.320 -0.046 0.000 0.206 86 K C 2.022 178.406 176.600 -0.360 0.000 1.050 86 K CA 0.972 56.878 56.287 -0.636 0.000 0.935 86 K CB -0.176 32.090 32.500 -0.390 0.000 0.715 86 K HN -0.190 nan 8.250 nan 0.000 0.439 87 K N 0.753 120.965 120.400 -0.313 0.000 2.148 87 K HA -0.075 4.218 4.320 -0.046 0.000 0.204 87 K C 1.675 178.192 176.600 -0.138 0.000 1.050 87 K CA 1.144 57.307 56.287 -0.206 0.000 0.942 87 K CB 0.049 32.428 32.500 -0.201 0.000 0.724 87 K HN 0.141 nan 8.250 nan 0.000 0.446 88 R N -0.302 120.111 120.500 -0.145 0.000 2.359 88 R HA 0.067 4.380 4.340 -0.046 0.000 0.231 88 R C 0.522 176.782 176.300 -0.068 0.000 0.913 88 R CA 0.464 56.516 56.100 -0.081 0.000 1.075 88 R CB 0.388 30.666 30.300 -0.036 0.000 1.087 88 R HN 0.282 nan 8.270 nan 0.000 0.515 89 G N 1.006 109.746 108.800 -0.100 0.000 2.221 89 G HA2 -0.267 3.665 3.960 -0.046 0.000 0.265 89 G HA3 -0.267 3.665 3.960 -0.046 0.000 0.265 89 G C -0.275 174.712 174.900 0.145 0.000 1.041 89 G CA 0.185 45.303 45.100 0.030 0.000 0.807 89 G HN 0.581 nan 8.290 nan 0.000 0.502 90 W N -1.955 119.321 121.300 -0.039 0.000 4.706 90 W HA -0.183 4.450 4.660 -0.045 0.000 0.366 90 W C 0.807 177.186 176.519 -0.232 0.000 1.382 90 W CA 1.101 58.351 57.345 -0.158 0.000 0.832 90 W CB -1.492 27.897 29.460 -0.119 0.000 2.504 90 W HN 0.541 nan 8.180 nan 0.000 1.403 91 K N -0.467 119.910 120.400 -0.038 0.000 2.385 91 K HA 0.587 4.879 4.320 -0.046 0.000 0.248 91 K C 0.748 177.307 176.600 -0.068 0.000 0.955 91 K CA -0.416 55.834 56.287 -0.061 0.000 0.816 91 K CB 1.748 34.237 32.500 -0.018 0.000 1.250 91 K HN -0.075 nan 8.250 nan 0.000 0.434 92 T N -1.693 112.819 114.554 -0.070 0.000 2.788 92 T HA 0.256 4.579 4.350 -0.046 0.000 0.280 92 T C 1.325 176.016 174.700 -0.014 0.000 0.984 92 T CA -0.241 61.839 62.100 -0.033 0.000 0.972 92 T CB 1.147 69.983 68.868 -0.054 0.000 1.039 92 T HN 0.569 nan 8.240 nan 0.000 0.530 93 A N 0.818 123.633 122.820 -0.010 0.000 2.019 93 A HA -0.051 4.242 4.320 -0.046 0.000 0.219 93 A C 1.676 179.251 177.584 -0.016 0.000 1.164 93 A CA 1.581 53.611 52.037 -0.011 0.000 0.644 93 A CB -0.978 18.014 19.000 -0.014 0.000 0.805 93 A HN 0.951 nan 8.150 nan 0.000 0.449 94 D N -1.680 118.708 120.400 -0.020 0.000 2.395 94 D HA 0.072 4.685 4.640 -0.046 0.000 0.226 94 D C 0.109 176.396 176.300 -0.021 0.000 1.146 94 D CA -0.064 53.925 54.000 -0.020 0.000 0.830 94 D CB -0.142 40.645 40.800 -0.021 0.000 0.958 94 D HN 0.180 nan 8.370 nan 0.000 0.501 95 K N -0.382 120.006 120.400 -0.021 0.000 3.129 95 K HA -0.197 4.095 4.320 -0.046 0.000 0.273 95 K C -0.320 176.265 176.600 -0.025 0.000 1.123 95 K CA 0.617 56.892 56.287 -0.020 0.000 0.800 95 K CB -1.944 30.547 32.500 -0.014 0.000 1.238 95 K HN 0.449 nan 8.250 nan 0.000 0.492 96 K N 0.429 120.808 120.400 -0.036 0.000 2.139 96 K HA 0.403 4.696 4.320 -0.046 0.000 0.243 96 K C -2.431 174.133 176.600 -0.059 0.000 0.983 96 K CA -2.201 54.060 56.287 -0.043 0.000 0.890 96 K CB 1.009 33.481 32.500 -0.046 0.000 1.090 96 K HN -0.216 nan 8.250 nan 0.000 0.445 97 P HA -0.056 nan 4.420 nan 0.000 0.269 97 P C -0.377 176.840 177.300 -0.138 0.000 1.209 97 P CA -0.468 62.585 63.100 -0.079 0.000 0.776 97 P CB 0.366 32.027 31.700 -0.066 0.000 0.876 98 V N 0.004 119.779 119.914 -0.231 0.000 3.376 98 V HA 0.157 4.250 4.120 -0.046 0.000 0.303 98 V C 0.588 176.564 176.094 -0.197 0.000 1.100 98 V CA -0.506 61.567 62.300 -0.379 0.000 1.126 98 V CB -0.103 31.120 31.823 -1.001 0.000 1.085 98 V HN 0.443 nan 8.190 nan 0.000 0.480 99 K N 2.143 122.472 120.400 -0.118 0.000 2.350 99 K HA 0.103 4.396 4.320 -0.046 0.000 0.279 99 K C 0.256 176.952 176.600 0.160 0.000 1.027 99 K CA 0.289 56.591 56.287 0.025 0.000 0.969 99 K CB -0.022 32.535 32.500 0.095 0.000 0.954 99 K HN 0.983 nan 8.250 nan 0.000 0.474 100 N N 1.677 120.450 118.700 0.121 0.000 2.741 100 N HA -0.197 4.516 4.740 -0.046 0.000 0.250 100 N C 0.693 176.301 175.510 0.163 0.000 1.115 100 N CA 0.857 53.999 53.050 0.153 0.000 0.724 100 N CB -1.721 36.929 38.487 0.273 0.000 1.090 100 N HN 0.449 nan 8.380 nan 0.000 0.558 101 V N 0.997 120.938 119.914 0.046 0.000 2.546 101 V HA -0.293 3.800 4.120 -0.046 0.000 0.254 101 V C 2.177 178.191 176.094 -0.133 0.000 1.076 101 V CA 2.761 65.025 62.300 -0.060 0.000 1.087 101 V CB -0.107 31.631 31.823 -0.142 0.000 0.674 101 V HN 0.508 nan 8.190 nan 0.000 0.470 102 D N -0.335 120.009 120.400 -0.093 0.000 2.097 102 D HA -0.229 4.384 4.640 -0.046 0.000 0.195 102 D C 2.034 178.271 176.300 -0.104 0.000 0.989 102 D CA 1.977 55.910 54.000 -0.111 0.000 0.827 102 D CB -0.626 40.124 40.800 -0.082 0.000 0.966 102 D HN 0.505 nan 8.370 nan 0.000 0.456 103 L N -1.367 119.807 121.223 -0.081 0.000 2.095 103 L HA 0.011 4.324 4.340 -0.046 0.000 0.204 103 L C 2.792 179.621 176.870 -0.069 0.000 1.080 103 L CA 0.818 55.587 54.840 -0.118 0.000 0.759 103 L CB -0.658 41.290 42.059 -0.185 0.000 0.914 103 L HN 0.054 nan 8.230 nan 0.000 0.439 104 W N 0.700 121.997 121.300 -0.004 0.000 2.363 104 W HA -0.180 4.456 4.660 -0.039 0.000 0.296 104 W C 2.767 179.230 176.519 -0.093 0.000 1.212 104 W CA 0.661 58.058 57.345 0.087 0.000 1.260 104 W CB -0.113 29.516 29.460 0.282 0.000 1.131 104 W HN 0.191 nan 8.180 nan 0.000 0.530 105 Q N -0.161 119.517 119.800 -0.203 0.000 2.123 105 Q HA -0.175 4.138 4.340 -0.046 0.000 0.199 105 Q C 2.219 178.162 176.000 -0.095 0.000 0.966 105 Q CA 1.188 56.753 55.803 -0.396 0.000 0.845 105 Q CB -0.312 28.043 28.738 -0.638 0.000 0.907 105 Q HN 0.300 nan 8.270 nan 0.000 0.439 106 R N 0.500 120.960 120.500 -0.068 0.000 2.073 106 R HA -0.176 4.137 4.340 -0.046 0.000 0.234 106 R C 2.220 178.536 176.300 0.027 0.000 1.134 106 R CA 1.061 57.142 56.100 -0.032 0.000 0.952 106 R CB -0.246 30.019 30.300 -0.058 0.000 0.850 106 R HN 0.188 nan 8.270 nan 0.000 0.433 107 L N 1.318 122.579 121.223 0.064 0.000 1.994 107 L HA -0.176 4.137 4.340 -0.046 0.000 0.208 107 L C 1.763 178.765 176.870 0.220 0.000 1.071 107 L CA 2.501 57.419 54.840 0.130 0.000 0.745 107 L CB -0.893 41.253 42.059 0.145 0.000 0.892 107 L HN 0.294 nan 8.230 nan 0.000 0.431 108 D N -0.687 119.891 120.400 0.296 0.000 2.133 108 D HA -0.255 4.357 4.640 -0.046 0.000 0.195 108 D C 2.078 178.514 176.300 0.225 0.000 0.997 108 D CA 1.650 55.850 54.000 0.334 0.000 0.840 108 D CB -0.092 40.998 40.800 0.483 0.000 0.947 108 D HN 0.479 nan 8.370 nan 0.000 0.452 109 A N 0.339 123.251 122.820 0.154 0.000 1.908 109 A HA -0.002 4.290 4.320 -0.046 0.000 0.218 109 A C 2.404 180.053 177.584 0.107 0.000 1.181 109 A CA 2.265 54.367 52.037 0.108 0.000 0.627 109 A CB -1.133 17.902 19.000 0.059 0.000 0.818 109 A HN 0.389 nan 8.150 nan 0.000 0.445 110 A N -0.554 122.335 122.820 0.114 0.000 1.929 110 A HA 0.078 4.370 4.320 -0.046 0.000 0.216 110 A C 2.114 179.821 177.584 0.205 0.000 1.176 110 A CA 1.329 53.444 52.037 0.130 0.000 0.628 110 A CB -0.493 18.554 19.000 0.078 0.000 0.816 110 A HN 0.460 nan 8.150 nan 0.000 0.444 111 L N -0.775 120.572 121.223 0.207 0.000 2.156 111 L HA -0.026 4.286 4.340 -0.046 0.000 0.208 111 L C 2.519 179.504 176.870 0.192 0.000 1.095 111 L CA 0.811 55.790 54.840 0.231 0.000 0.770 111 L CB -0.447 41.791 42.059 0.299 0.000 0.914 111 L HN 0.463 nan 8.230 nan 0.000 0.439 112 G N -1.249 107.644 108.800 0.154 0.000 2.776 112 G HA2 -0.117 3.816 3.960 -0.046 0.000 0.209 112 G HA3 -0.117 3.816 3.960 -0.046 0.000 0.209 112 G C 1.340 176.263 174.900 0.040 0.000 1.145 112 G CA 0.011 45.173 45.100 0.102 0.000 0.791 112 G HN 0.257 nan 8.290 nan 0.000 0.530 113 Q N -0.139 119.656 119.800 -0.009 0.000 2.282 113 Q HA 0.159 4.472 4.340 -0.046 0.000 0.206 113 Q C -0.272 175.454 176.000 -0.457 0.000 0.878 113 Q CA 0.307 56.005 55.803 -0.176 0.000 0.944 113 Q CB 0.628 29.135 28.738 -0.385 0.000 1.100 113 Q HN 0.683 nan 8.270 nan 0.000 0.509 114 H N -0.885 118.238 119.070 0.089 0.000 2.985 114 H HA 0.326 4.855 4.556 -0.045 0.000 0.360 114 H C -0.745 174.576 175.328 -0.011 0.000 1.221 114 H CA -0.720 55.347 56.048 0.032 0.000 1.121 114 H CB 1.105 30.844 29.762 -0.039 0.000 1.854 114 H HN -0.156 nan 8.280 nan 0.000 0.551 115 Q N 1.892 121.751 119.800 0.097 0.000 2.360 115 Q HA 0.400 4.712 4.340 -0.046 0.000 0.254 115 Q C -0.503 175.462 176.000 -0.058 0.000 0.975 115 Q CA -0.267 55.544 55.803 0.014 0.000 0.912 115 Q CB 1.354 30.091 28.738 -0.002 0.000 1.212 115 Q HN 0.322 nan 8.270 nan 0.000 0.452 116 I N 2.233 122.736 120.570 -0.111 0.000 2.412 116 I HA 0.392 4.535 4.170 -0.046 0.000 0.296 116 I C -0.187 175.712 176.117 -0.363 0.000 0.987 116 I CA -0.796 60.308 61.300 -0.326 0.000 1.180 116 I CB 1.566 39.264 38.000 -0.503 0.000 1.340 116 I HN 0.497 nan 8.210 nan 0.000 0.455 117 K N 6.396 126.518 120.400 -0.465 0.000 2.483 117 K HA 0.357 4.649 4.320 -0.046 0.000 0.256 117 K C -1.803 174.492 176.600 -0.507 0.000 0.961 117 K CA -0.454 55.630 56.287 -0.339 0.000 0.873 117 K CB 1.021 33.390 32.500 -0.219 0.000 1.107 117 K HN 0.442 nan 8.250 nan 0.000 0.432 118 W N 2.900 123.986 121.300 -0.357 0.000 2.316 118 W HA 0.250 4.881 4.660 -0.048 0.000 0.311 118 W C 0.073 176.126 176.519 -0.776 0.000 1.217 118 W CA -0.385 56.543 57.345 -0.695 0.000 1.199 118 W CB 1.116 30.003 29.460 -0.954 0.000 1.202 118 W HN 0.487 nan 8.180 nan 0.000 0.528 119 E N 3.640 123.519 120.200 -0.536 0.000 2.267 119 E HA 0.177 4.499 4.350 -0.046 0.000 0.248 119 E C -1.533 174.925 176.600 -0.237 0.000 0.899 119 E CA -0.725 55.474 56.400 -0.334 0.000 0.764 119 E CB 0.503 30.120 29.700 -0.139 0.000 1.227 119 E HN 0.515 nan 8.360 nan 0.000 0.421 120 W N 5.419 126.778 121.300 0.097 0.000 2.437 120 W HA 0.261 4.892 4.660 -0.048 0.000 0.312 120 W C 0.471 177.007 176.519 0.028 0.000 1.242 120 W CA -0.927 56.453 57.345 0.059 0.000 1.340 120 W CB 0.696 30.170 29.460 0.023 0.000 1.327 120 W HN 0.195 nan 8.180 nan 0.000 0.476 121 V N 0.807 120.857 119.914 0.226 0.000 2.834 121 V HA 0.529 4.622 4.120 -0.046 0.000 0.313 121 V C 0.125 176.257 176.094 0.064 0.000 1.060 121 V CA -1.655 60.689 62.300 0.073 0.000 0.989 121 V CB 1.429 33.229 31.823 -0.037 0.000 1.041 121 V HN 0.294 nan 8.190 nan 0.000 0.459 122 K N 1.887 122.270 120.400 -0.028 0.000 2.249 122 K HA 0.348 4.641 4.320 -0.046 0.000 0.280 122 K C 1.403 177.961 176.600 -0.070 0.000 1.033 122 K CA 0.476 56.738 56.287 -0.041 0.000 0.946 122 K CB 1.472 33.882 32.500 -0.150 0.000 1.005 122 K HN 1.026 nan 8.250 nan 0.000 0.469 123 G N 2.661 111.501 108.800 0.067 0.000 2.513 123 G HA2 -0.281 3.652 3.960 -0.046 0.000 0.219 123 G HA3 -0.281 3.652 3.960 -0.046 0.000 0.219 123 G C 0.974 175.913 174.900 0.065 0.000 1.160 123 G CA 1.032 46.185 45.100 0.089 0.000 0.767 123 G HN 0.812 nan 8.290 nan 0.000 0.571 124 H N -0.676 118.407 119.070 0.021 0.000 2.536 124 H HA 0.569 5.097 4.556 -0.046 0.000 0.276 124 H C 1.019 176.352 175.328 0.008 0.000 1.019 124 H CA 0.502 56.559 56.048 0.015 0.000 1.159 124 H CB -0.074 29.698 29.762 0.016 0.000 1.373 124 H HN 0.311 nan 8.280 nan 0.000 0.584 125 A N 0.598 123.141 122.820 -0.462 0.000 2.676 125 A HA 0.487 4.780 4.320 -0.046 0.000 0.258 125 A C 1.052 178.490 177.584 -0.244 0.000 0.898 125 A CA -0.040 51.790 52.037 -0.345 0.000 1.087 125 A CB -0.193 18.538 19.000 -0.447 0.000 1.214 125 A HN 0.503 nan 8.150 nan 0.000 0.474 126 G N -0.656 108.025 108.800 -0.197 0.000 2.509 126 G HA2 0.478 4.411 3.960 -0.046 0.000 0.269 126 G HA3 0.478 4.411 3.960 -0.046 0.000 0.269 126 G C -0.120 174.600 174.900 -0.299 0.000 1.416 126 G CA -0.354 44.569 45.100 -0.295 0.000 1.052 126 G HN 0.447 nan 8.290 nan 0.000 0.542 127 H N -0.676 118.424 119.070 0.049 0.000 2.517 127 H HA 0.265 4.792 4.556 -0.047 0.000 0.346 127 H C -1.473 173.822 175.328 -0.055 0.000 1.222 127 H CA -2.016 54.034 56.048 0.003 0.000 1.314 127 H CB 1.079 30.849 29.762 0.014 0.000 1.609 127 H HN 0.076 nan 8.280 nan 0.000 0.571 128 P HA -0.156 nan 4.420 nan 0.000 0.216 128 P C 0.808 178.047 177.300 -0.101 0.000 1.150 128 P CA 1.559 64.641 63.100 -0.030 0.000 0.843 128 P CB 0.384 32.056 31.700 -0.046 0.000 0.787 129 E N -1.000 119.055 120.200 -0.242 0.000 2.152 129 E HA -0.136 4.186 4.350 -0.046 0.000 0.192 129 E C 1.619 178.107 176.600 -0.187 0.000 0.983 129 E CA 1.046 57.187 56.400 -0.431 0.000 0.818 129 E CB -0.864 28.086 29.700 -1.250 0.000 0.758 129 E HN 0.387 nan 8.360 nan 0.000 0.467 130 N N 0.792 119.474 118.700 -0.030 0.000 2.135 130 N HA -0.115 4.597 4.740 -0.046 0.000 0.186 130 N C 1.428 176.973 175.510 0.058 0.000 1.027 130 N CA 1.218 54.329 53.050 0.101 0.000 0.849 130 N CB -0.038 38.528 38.487 0.131 0.000 1.002 130 N HN 0.207 nan 8.380 nan 0.000 0.425 131 E N 0.578 120.792 120.200 0.023 0.000 2.085 131 E HA -0.243 4.079 4.350 -0.046 0.000 0.194 131 E C 1.993 178.604 176.600 0.019 0.000 0.994 131 E CA 0.918 57.331 56.400 0.022 0.000 0.801 131 E CB -0.124 29.581 29.700 0.008 0.000 0.743 131 E HN 0.328 nan 8.360 nan 0.000 0.453 132 R N 0.730 121.230 120.500 -0.001 0.000 2.120 132 R HA -0.121 4.192 4.340 -0.046 0.000 0.234 132 R C 2.151 178.469 176.300 0.030 0.000 1.123 132 R CA 1.489 57.589 56.100 -0.000 0.000 0.975 132 R CB -0.338 29.944 30.300 -0.030 0.000 0.866 132 R HN 0.189 nan 8.270 nan 0.000 0.446 133 C N 0.682 120.019 119.300 0.061 0.000 2.425 133 C HA -0.073 4.359 4.460 -0.046 0.000 0.277 133 C C 2.244 177.290 174.990 0.094 0.000 1.280 133 C CA 1.021 60.102 59.018 0.107 0.000 1.744 133 C CB -0.855 26.984 27.740 0.165 0.000 1.989 133 C HN 0.651 nan 8.230 nan 0.000 0.491 134 D N 0.675 121.123 120.400 0.079 0.000 2.117 134 D HA -0.172 4.440 4.640 -0.046 0.000 0.197 134 D C 2.162 178.491 176.300 0.048 0.000 0.987 134 D CA 1.457 55.498 54.000 0.069 0.000 0.829 134 D CB -0.323 40.514 40.800 0.062 0.000 0.961 134 D HN 0.546 nan 8.370 nan 0.000 0.460 135 E N -0.646 119.575 120.200 0.036 0.000 2.072 135 E HA -0.125 4.198 4.350 -0.046 0.000 0.191 135 E C 2.320 178.929 176.600 0.015 0.000 0.985 135 E CA 0.529 56.941 56.400 0.021 0.000 0.801 135 E CB -0.031 29.677 29.700 0.012 0.000 0.750 135 E HN 0.370 nan 8.360 nan 0.000 0.452 136 L N 0.148 121.384 121.223 0.020 0.000 2.027 136 L HA -0.145 4.168 4.340 -0.046 0.000 0.206 136 L C 2.630 179.496 176.870 -0.006 0.000 1.074 136 L CA 0.999 55.842 54.840 0.005 0.000 0.745 136 L CB -0.436 41.638 42.059 0.024 0.000 0.898 136 L HN 0.159 nan 8.230 nan 0.000 0.433 137 A N 0.285 123.123 122.820 0.029 0.000 1.883 137 A HA -0.235 4.058 4.320 -0.046 0.000 0.217 137 A C 2.378 179.974 177.584 0.020 0.000 1.186 137 A CA 1.746 53.806 52.037 0.039 0.000 0.624 137 A CB -0.511 18.543 19.000 0.090 0.000 0.822 137 A HN 0.335 nan 8.150 nan 0.000 0.444 138 R N -0.680 119.833 120.500 0.021 0.000 2.066 138 R HA -0.039 4.274 4.340 -0.046 0.000 0.232 138 R C 2.557 178.856 176.300 -0.002 0.000 1.131 138 R CA 1.188 57.296 56.100 0.013 0.000 0.955 138 R CB -0.570 29.740 30.300 0.017 0.000 0.851 138 R HN 0.500 nan 8.270 nan 0.000 0.432 139 A N 1.576 124.390 122.820 -0.010 0.000 1.917 139 A HA -0.186 4.107 4.320 -0.046 0.000 0.219 139 A C 2.416 179.979 177.584 -0.036 0.000 1.182 139 A CA 1.910 53.935 52.037 -0.022 0.000 0.633 139 A CB -0.725 18.260 19.000 -0.024 0.000 0.819 139 A HN 0.426 nan 8.150 nan 0.000 0.448 140 A N -0.292 122.497 122.820 -0.052 0.000 1.902 140 A HA 0.168 4.460 4.320 -0.046 0.000 0.217 140 A C 2.441 179.991 177.584 -0.056 0.000 1.181 140 A CA 2.015 54.003 52.037 -0.082 0.000 0.623 140 A CB -0.951 17.964 19.000 -0.142 0.000 0.818 140 A HN 1.158 nan 8.150 nan 0.000 0.443 141 A N -1.413 121.393 122.820 -0.024 0.000 2.121 141 A HA 0.031 4.323 4.320 -0.046 0.000 0.218 141 A C 1.896 179.473 177.584 -0.011 0.000 1.154 141 A CA 1.462 53.497 52.037 -0.003 0.000 0.679 141 A CB -0.355 18.654 19.000 0.015 0.000 0.795 141 A HN 0.421 nan 8.150 nan 0.000 0.458 142 M N -0.823 118.767 119.600 -0.018 0.000 2.502 142 M HA 0.124 4.577 4.480 -0.046 0.000 0.243 142 M C 0.631 176.917 176.300 -0.024 0.000 1.130 142 M CA 0.564 55.854 55.300 -0.017 0.000 1.055 142 M CB -0.780 31.811 32.600 -0.015 0.000 1.457 142 M HN 0.575 nan 8.290 nan 0.000 0.488 143 N N 1.437 120.117 118.700 -0.035 0.000 2.673 143 N HA 0.157 4.870 4.740 -0.046 0.000 0.265 143 N C -2.827 172.647 175.510 -0.060 0.000 1.709 143 N CA -0.805 52.219 53.050 -0.042 0.000 0.792 143 N CB 1.671 40.133 38.487 -0.042 0.000 1.286 143 N HN -0.066 nan 8.380 nan 0.000 0.506 144 P HA 0.095 nan 4.420 nan 0.000 0.271 144 P C 0.568 177.815 177.300 -0.089 0.000 1.220 144 P CA 0.230 63.286 63.100 -0.074 0.000 0.768 144 P CB 1.501 33.182 31.700 -0.031 0.000 0.848 145 T N 0.270 114.738 114.554 -0.142 0.000 2.955 145 T HA 0.231 4.554 4.350 -0.046 0.000 0.251 145 T C 0.789 175.416 174.700 -0.121 0.000 1.002 145 T CA 0.001 62.033 62.100 -0.114 0.000 0.970 145 T CB -0.054 68.752 68.868 -0.104 0.000 1.091 145 T HN 0.180 nan 8.240 nan 0.000 0.495 146 L N 0.909 122.003 121.223 -0.216 0.000 2.332 146 L HA 0.648 4.960 4.340 -0.046 0.000 0.269 146 L C -0.040 176.841 176.870 0.018 0.000 1.016 146 L CA -1.166 53.578 54.840 -0.161 0.000 0.809 146 L CB 1.576 43.403 42.059 -0.387 0.000 1.280 146 L HN 0.119 nan 8.230 nan 0.000 0.447 147 E N 0.761 121.043 120.200 0.135 0.000 2.175 147 E HA 0.094 4.416 4.350 -0.046 0.000 0.278 147 E C -1.429 175.359 176.600 0.312 0.000 0.969 147 E CA -0.647 55.872 56.400 0.198 0.000 0.796 147 E CB 1.464 31.235 29.700 0.117 0.000 1.104 147 E HN 0.453 nan 8.360 nan 0.000 0.395 148 D N 3.586 124.142 120.400 0.260 0.000 2.479 148 D HA 0.097 4.710 4.640 -0.046 0.000 0.218 148 D C 0.535 176.898 176.300 0.105 0.000 1.131 148 D CA -0.072 53.990 54.000 0.104 0.000 0.916 148 D CB 0.999 41.753 40.800 -0.077 0.000 1.022 148 D HN 0.345 nan 8.370 nan 0.000 0.515 149 T N 1.926 116.533 114.554 0.089 0.000 2.746 149 T HA -0.064 4.258 4.350 -0.046 0.000 0.267 149 T C 1.676 176.402 174.700 0.043 0.000 1.039 149 T CA 1.562 63.702 62.100 0.067 0.000 1.142 149 T CB -0.075 68.826 68.868 0.055 0.000 0.866 149 T HN 0.560 nan 8.240 nan 0.000 0.444 150 G N -0.662 108.152 108.800 0.022 0.000 2.848 150 G HA2 0.001 3.934 3.960 -0.046 0.000 0.208 150 G HA3 0.001 3.934 3.960 -0.046 0.000 0.208 150 G C 0.274 175.177 174.900 0.005 0.000 1.152 150 G CA -0.353 44.744 45.100 -0.005 0.000 0.789 150 G HN 0.545 nan 8.290 nan 0.000 0.531 151 Y N 1.520 121.794 120.300 -0.044 0.000 2.526 151 Y HA 0.401 4.925 4.550 -0.044 0.000 0.330 151 Y C 0.179 176.065 175.900 -0.023 0.000 1.156 151 Y CA -0.227 57.850 58.100 -0.038 0.000 1.419 151 Y CB 0.499 38.937 38.460 -0.038 0.000 1.250 151 Y HN 0.118 nan 8.280 nan 0.000 0.540 152 Q N 4.254 123.423 119.800 -1.052 0.000 2.347 152 Q HA 0.324 4.637 4.340 -0.046 0.000 0.271 152 Q C 0.166 175.615 176.000 -0.917 0.000 1.064 152 Q CA -0.719 54.618 55.803 -0.777 0.000 0.800 152 Q CB 2.343 30.862 28.738 -0.364 0.000 1.304 152 Q HN 0.728 nan 8.270 nan 0.000 0.438 153 V N 2.228 121.827 119.914 -0.525 0.000 2.548 153 V HA -0.210 3.883 4.120 -0.046 0.000 0.249 153 V C 0.764 176.760 176.094 -0.162 0.000 1.055 153 V CA 1.704 63.867 62.300 -0.229 0.000 1.065 153 V CB -0.091 31.711 31.823 -0.036 0.000 0.681 153 V HN 0.699 nan 8.190 nan 0.000 0.462 154 E N -0.190 119.906 120.200 -0.173 0.000 4.326 154 E HA -0.005 4.318 4.350 -0.046 0.000 0.579 154 E C 0.928 177.463 176.600 -0.108 0.000 0.353 154 E CA 0.391 56.718 56.400 -0.123 0.000 3.853 154 E CB -0.779 28.851 29.700 -0.117 0.000 2.282 154 E HN 0.180 nan 8.360 nan 0.000 0.303 155 V N 0.000 119.853 119.914 -0.101 0.000 2.409 155 V HA 0.000 4.093 4.120 -0.046 0.000 0.244 155 V CA 0.000 62.250 62.300 -0.083 0.000 1.235 155 V CB 0.000 31.775 31.823 -0.080 0.000 1.184 155 V HN 0.000 nan 8.190 nan 0.000 0.556