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 3mcu_1_C DATA FIRST_RESID 2 DATA SEQUENCE SLKGKRIGFG FTGSHCTYEE VXPHLEKLIA EGAEVRPVVS YTXXXXXXXX DATA SEQUENCE XXXAEWIKKI EEITGFKAIN SIVGAEPLGP KIPLDCXVIA PLTGNSXSKF DATA SEQUENCE ANAXTDSPVL XAAKATLRNG KPVVLAVSTN DALGLNGVNL XRLXATKNIY DATA SEQUENCE FVPFGQDAPE KKPNSXVARX ELLEDTVLEA LQGKQLQPVV VEKFRY 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.599 174.600 -0.002 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 2 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 3 L N 2.293 123.519 121.223 0.004 0.000 2.554 3 L HA 0.299 4.640 4.340 0.002 0.000 0.226 3 L C 1.016 177.894 176.870 0.013 0.000 1.137 3 L CA 1.046 55.892 54.840 0.010 0.000 0.863 3 L CB -0.878 41.193 42.059 0.020 0.000 0.985 3 L HN 0.483 nan 8.230 nan 0.000 0.451 4 K N -0.491 119.915 120.400 0.010 0.000 2.416 4 K HA 0.394 4.715 4.320 0.002 0.000 0.283 4 K C 1.053 177.660 176.600 0.012 0.000 1.037 4 K CA 0.455 56.749 56.287 0.012 0.000 0.995 4 K CB -0.091 32.414 32.500 0.009 0.000 0.938 4 K HN 0.103 nan 8.250 nan 0.000 0.475 5 G N 1.839 110.650 108.800 0.017 0.000 2.179 5 G HA2 -0.249 3.712 3.960 0.002 0.000 0.257 5 G HA3 -0.249 3.712 3.960 0.002 0.000 0.257 5 G C -0.460 174.447 174.900 0.012 0.000 1.010 5 G CA 0.026 45.136 45.100 0.016 0.000 0.736 5 G HN 0.547 nan 8.290 nan 0.000 0.513 6 K N -0.217 120.190 120.400 0.013 0.000 2.138 6 K HA 0.465 4.787 4.320 0.002 0.000 0.263 6 K C 0.290 176.894 176.600 0.006 0.000 0.965 6 K CA -0.982 55.308 56.287 0.005 0.000 0.868 6 K CB 1.657 34.158 32.500 0.002 0.000 1.083 6 K HN 0.296 nan 8.250 nan 0.000 0.443 7 R N 3.379 123.874 120.500 -0.009 0.000 2.196 7 R HA 0.251 4.592 4.340 0.002 0.000 0.340 7 R C -0.524 175.759 176.300 -0.029 0.000 1.043 7 R CA -0.400 55.684 56.100 -0.027 0.000 0.883 7 R CB 0.300 30.568 30.300 -0.052 0.000 1.078 7 R HN 0.423 nan 8.270 nan 0.000 0.462 8 I N 4.242 124.805 120.570 -0.011 0.000 2.355 8 I HA 0.273 4.444 4.170 0.002 0.000 0.288 8 I C 0.876 176.995 176.117 0.003 0.000 0.999 8 I CA -0.559 60.742 61.300 0.002 0.000 1.163 8 I CB 1.094 39.124 38.000 0.050 0.000 1.316 8 I HN 0.680 nan 8.210 nan 0.000 0.454 9 G N 5.498 114.273 108.800 -0.042 0.000 2.432 9 G HA2 0.421 4.383 3.960 0.002 0.000 0.257 9 G HA3 0.421 4.383 3.960 0.002 0.000 0.257 9 G C -1.301 173.565 174.900 -0.056 0.000 1.238 9 G CA -0.145 44.922 45.100 -0.056 0.000 0.838 9 G HN 0.463 nan 8.290 nan 0.000 0.547 10 F N 1.687 121.526 119.950 -0.184 0.000 2.612 10 F HA 0.544 5.072 4.527 0.002 0.000 0.332 10 F C 0.432 175.943 175.800 -0.482 0.000 1.167 10 F CA -0.616 57.193 58.000 -0.318 0.000 0.970 10 F CB 1.872 40.718 39.000 -0.256 0.000 1.234 10 F HN 0.706 nan 8.300 nan 0.000 0.453 11 G N 4.235 112.709 108.800 -0.544 0.000 2.420 11 G HA2 0.611 4.572 3.960 0.002 0.000 0.331 11 G HA3 0.611 4.572 3.960 0.002 0.000 0.331 11 G C -1.810 172.693 174.900 -0.660 0.000 1.168 11 G CA -0.441 44.394 45.100 -0.442 0.000 0.936 11 G HN 0.412 nan 8.290 nan 0.000 0.479 12 F N 0.615 120.528 119.950 -0.062 0.000 2.507 12 F HA 0.624 5.152 4.527 0.002 0.000 0.325 12 F C 0.622 176.414 175.800 -0.014 0.000 1.116 12 F CA -0.758 57.155 58.000 -0.145 0.000 0.930 12 F CB 2.884 41.641 39.000 -0.406 0.000 1.146 12 F HN 0.548 nan 8.300 nan 0.000 0.447 13 T N -0.165 114.507 114.554 0.196 0.000 2.893 13 T HA 0.896 5.247 4.350 0.002 0.000 0.291 13 T C -0.114 174.736 174.700 0.251 0.000 1.028 13 T CA -0.208 61.977 62.100 0.141 0.000 0.995 13 T CB 1.661 70.532 68.868 0.004 0.000 1.051 13 T HN 1.522 nan 8.240 nan 0.000 0.470 14 G N 1.232 110.131 108.800 0.165 0.000 2.428 14 G HA2 0.134 4.095 3.960 0.002 0.000 0.202 14 G HA3 0.134 4.095 3.960 0.002 0.000 0.202 14 G C -0.091 174.825 174.900 0.028 0.000 1.247 14 G CA -0.293 44.878 45.100 0.119 0.000 1.020 14 G HN 1.531 nan 8.290 nan 0.000 0.529 15 S N -0.904 114.699 115.700 -0.161 0.000 2.573 15 S HA 0.330 4.802 4.470 0.002 0.000 0.277 15 S C 1.494 175.609 174.600 -0.810 0.000 1.346 15 S CA 0.984 58.915 58.200 -0.448 0.000 1.034 15 S CB 0.264 63.265 63.200 -0.332 0.000 0.879 15 S HN 0.699 nan 8.310 nan 0.000 0.528 16 H N 1.752 120.348 119.070 -0.791 0.000 2.502 16 H HA 0.037 4.594 4.556 0.002 0.000 0.283 16 H C 1.914 176.513 175.328 -1.216 0.000 1.015 16 H CA 1.133 56.312 56.048 -1.449 0.000 1.298 16 H CB -0.202 28.557 29.762 -1.673 0.000 1.411 16 H HN 0.630 nan 8.280 nan 0.000 0.556 17 C N 0.734 119.653 119.300 -0.636 0.000 2.466 17 C HA -0.038 4.423 4.460 0.002 0.000 0.283 17 C C 2.056 176.869 174.990 -0.295 0.000 1.472 17 C CA 1.037 59.828 59.018 -0.377 0.000 1.765 17 C CB -1.393 26.201 27.740 -0.245 0.000 1.724 17 C HN 0.640 nan 8.230 nan 0.000 0.560 18 T N -3.929 110.372 114.554 -0.422 0.000 3.264 18 T HA 0.236 4.588 4.350 0.002 0.000 0.257 18 T C 0.420 175.234 174.700 0.190 0.000 0.976 18 T CA 0.078 62.104 62.100 -0.124 0.000 0.908 18 T CB -0.488 68.341 68.868 -0.065 0.000 1.082 18 T HN 0.455 nan 8.240 nan 0.000 0.567 19 Y N 0.199 120.517 120.300 0.030 0.000 2.430 19 Y HA 0.461 5.012 4.550 0.002 0.000 0.254 19 Y C 1.996 177.959 175.900 0.105 0.000 1.088 19 Y CA -1.566 56.589 58.100 0.093 0.000 1.267 19 Y CB -0.019 38.454 38.460 0.022 0.000 1.204 19 Y HN 0.354 nan 8.280 nan 0.000 0.515 20 E N 1.279 121.608 120.200 0.216 0.000 2.219 20 E HA -0.231 4.120 4.350 0.002 0.000 0.198 20 E C 1.339 178.039 176.600 0.167 0.000 0.998 20 E CA 1.526 58.020 56.400 0.156 0.000 0.818 20 E CB 0.137 29.896 29.700 0.098 0.000 0.741 20 E HN 0.706 nan 8.360 nan 0.000 0.477 21 E N -0.063 120.257 120.200 0.199 0.000 2.482 21 E HA -0.034 4.317 4.350 0.002 0.000 0.196 21 E C 0.871 177.650 176.600 0.299 0.000 1.047 21 E CA 0.311 56.838 56.400 0.211 0.000 0.869 21 E CB 0.181 29.994 29.700 0.189 0.000 0.836 21 E HN 0.083 nan 8.360 nan 0.000 0.520 25 H N 0.062 119.139 119.070 0.012 0.000 2.462 25 H HA 0.096 4.653 4.556 0.002 0.000 0.292 25 H C 1.847 177.143 175.328 -0.054 0.000 1.049 25 H CA 1.214 57.274 56.048 0.019 0.000 1.334 25 H CB 0.428 30.247 29.762 0.095 0.000 1.404 25 H HN 0.131 nan 8.280 nan 0.000 0.544 26 L N 0.805 121.987 121.223 -0.067 0.000 1.994 26 L HA -0.178 4.163 4.340 0.002 0.000 0.208 26 L C 2.538 179.367 176.870 -0.068 0.000 1.071 26 L CA 1.426 56.149 54.840 -0.196 0.000 0.745 26 L CB -0.127 41.786 42.059 -0.243 0.000 0.892 26 L HN 0.199 nan 8.230 nan 0.000 0.431 27 E N -0.315 119.858 120.200 -0.046 0.000 2.153 27 E HA -0.245 4.106 4.350 0.002 0.000 0.194 27 E C 2.059 178.650 176.600 -0.016 0.000 0.988 27 E CA 1.095 57.478 56.400 -0.028 0.000 0.811 27 E CB 0.175 29.857 29.700 -0.030 0.000 0.746 27 E HN 0.455 nan 8.360 nan 0.000 0.466 28 K N 0.068 120.460 120.400 -0.014 0.000 2.097 28 K HA -0.114 4.207 4.320 0.002 0.000 0.205 28 K C 2.175 178.790 176.600 0.025 0.000 1.050 28 K CA 0.915 57.202 56.287 0.001 0.000 0.938 28 K CB -0.074 32.426 32.500 0.001 0.000 0.718 28 K HN 0.177 nan 8.250 nan 0.000 0.442 29 L N 0.963 122.211 121.223 0.041 0.000 2.046 29 L HA -0.182 4.159 4.340 0.002 0.000 0.208 29 L C 2.448 179.341 176.870 0.038 0.000 1.077 29 L CA 0.920 55.792 54.840 0.053 0.000 0.747 29 L CB -0.587 41.520 42.059 0.080 0.000 0.896 29 L HN 0.238 nan 8.230 nan 0.000 0.432 30 I N -2.060 118.526 120.570 0.027 0.000 2.315 30 I HA -0.093 4.078 4.170 0.002 0.000 0.248 30 I C 2.562 178.690 176.117 0.018 0.000 1.117 30 I CA 1.556 62.871 61.300 0.026 0.000 1.404 30 I CB -1.075 36.936 38.000 0.019 0.000 1.071 30 I HN -0.002 nan 8.210 nan 0.000 0.419 31 A N 0.343 123.169 122.820 0.010 0.000 2.019 31 A HA -0.184 4.138 4.320 0.002 0.000 0.219 31 A C 2.149 179.739 177.584 0.010 0.000 1.164 31 A CA 1.873 53.914 52.037 0.006 0.000 0.644 31 A CB -0.775 18.225 19.000 0.001 0.000 0.805 31 A HN 0.521 nan 8.150 nan 0.000 0.449 32 E N -1.478 118.732 120.200 0.016 0.000 2.489 32 E HA 0.283 4.635 4.350 0.002 0.000 0.193 32 E C 1.050 177.661 176.600 0.018 0.000 1.057 32 E CA 0.733 57.143 56.400 0.017 0.000 0.866 32 E CB -0.146 29.567 29.700 0.022 0.000 0.916 32 E HN 0.725 nan 8.360 nan 0.000 0.500 33 G N -0.748 108.064 108.800 0.021 0.000 2.131 33 G HA2 -0.217 3.745 3.960 0.002 0.000 0.223 33 G HA3 -0.217 3.745 3.960 0.002 0.000 0.223 33 G C 0.248 175.167 174.900 0.032 0.000 0.990 33 G CA 0.015 45.129 45.100 0.023 0.000 0.671 33 G HN 0.494 nan 8.290 nan 0.000 0.521 34 A N -0.073 122.770 122.820 0.039 0.000 2.310 34 A HA 0.710 5.032 4.320 0.002 0.000 0.299 34 A C 0.368 177.995 177.584 0.071 0.000 1.147 34 A CA 0.156 52.221 52.037 0.047 0.000 0.818 34 A CB 0.722 19.751 19.000 0.048 0.000 1.096 34 A HN 0.586 nan 8.150 nan 0.000 0.495 35 E N 2.089 122.336 120.200 0.078 0.000 2.152 35 E HA 0.432 4.783 4.350 0.002 0.000 0.285 35 E C -1.307 175.349 176.600 0.094 0.000 1.043 35 E CA -0.301 56.179 56.400 0.132 0.000 0.839 35 E CB 0.676 30.454 29.700 0.130 0.000 1.069 35 E HN 0.358 nan 8.360 nan 0.000 0.399 36 V N 6.168 126.172 119.914 0.150 0.000 2.370 36 V HA 0.353 4.474 4.120 0.002 0.000 0.283 36 V C -0.041 176.111 176.094 0.097 0.000 1.023 36 V CA -0.826 61.539 62.300 0.109 0.000 0.857 36 V CB 1.352 33.241 31.823 0.110 0.000 0.985 36 V HN 0.594 nan 8.190 nan 0.000 0.443 37 R N 5.712 126.202 120.500 -0.017 0.000 2.247 37 R HA 0.393 4.735 4.340 0.002 0.000 0.329 37 R C -2.720 173.607 176.300 0.044 0.000 1.014 37 R CA -2.389 53.663 56.100 -0.081 0.000 0.907 37 R CB 1.307 31.474 30.300 -0.221 0.000 1.146 37 R HN 0.433 nan 8.270 nan 0.000 0.499 38 P HA 0.104 nan 4.420 nan 0.000 0.275 38 P C -0.363 177.024 177.300 0.143 0.000 1.228 38 P CA -0.221 63.000 63.100 0.201 0.000 0.786 38 P CB 1.417 33.262 31.700 0.242 0.000 0.927 39 V N 3.821 123.832 119.914 0.162 0.000 2.686 39 V HA 0.592 4.713 4.120 0.002 0.000 0.306 39 V C -0.893 175.324 176.094 0.204 0.000 1.065 39 V CA -0.929 61.441 62.300 0.115 0.000 0.894 39 V CB 2.103 33.938 31.823 0.020 0.000 1.004 39 V HN 0.427 nan 8.190 nan 0.000 0.424 40 V N 3.530 123.558 119.914 0.190 0.000 2.555 40 V HA 0.669 4.790 4.120 0.002 0.000 0.302 40 V C 0.850 177.030 176.094 0.143 0.000 1.038 40 V CA 0.357 62.814 62.300 0.263 0.000 0.887 40 V CB 1.257 33.247 31.823 0.278 0.000 0.991 40 V HN 1.220 nan 8.190 nan 0.000 0.434 41 S N 1.906 117.643 115.700 0.061 0.000 2.660 41 S HA 0.223 4.694 4.470 0.002 0.000 0.223 41 S C -0.095 174.327 174.600 -0.297 0.000 0.963 41 S CA 0.321 58.414 58.200 -0.178 0.000 0.932 41 S CB -0.734 62.267 63.200 -0.333 0.000 0.775 41 S HN 0.812 nan 8.310 nan 0.000 0.531 42 Y N 2.274 122.735 120.300 0.269 0.000 2.331 42 Y HA 0.393 4.944 4.550 0.002 0.000 0.326 42 Y C 0.788 176.799 175.900 0.185 0.000 1.020 42 Y CA -1.817 56.437 58.100 0.257 0.000 1.136 42 Y CB 0.576 39.284 38.460 0.413 0.000 1.157 42 Y HN 0.116 nan 8.280 nan 0.000 0.444 56 E N 0.417 120.677 120.200 0.101 0.000 2.216 56 E HA 0.007 4.359 4.350 0.002 0.000 0.192 56 E C 1.597 178.173 176.600 -0.040 0.000 0.973 56 E CA 0.939 57.343 56.400 0.006 0.000 0.851 56 E CB -0.197 29.524 29.700 0.035 0.000 0.804 56 E HN 0.731 nan 8.360 nan 0.000 0.477 57 W N 1.451 122.727 121.300 -0.040 0.000 2.296 57 W HA -0.233 4.428 4.660 0.002 0.000 0.296 57 W C 1.401 177.870 176.519 -0.083 0.000 1.220 57 W CA 0.897 58.214 57.345 -0.047 0.000 1.223 57 W CB -0.995 28.456 29.460 -0.014 0.000 1.139 57 W HN 0.073 nan 8.180 nan 0.000 0.534 58 I N 1.272 121.173 120.570 -1.115 0.000 2.385 58 I HA -0.224 3.948 4.170 0.002 0.000 0.244 58 I C 2.634 178.480 176.117 -0.452 0.000 1.089 58 I CA 0.988 61.698 61.300 -0.984 0.000 1.410 58 I CB -0.220 37.043 38.000 -1.228 0.000 1.117 58 I HN -0.250 nan 8.210 nan 0.000 0.429 59 K N 1.035 121.228 120.400 -0.346 0.000 2.103 59 K HA -0.247 4.074 4.320 0.002 0.000 0.207 59 K C 1.876 178.394 176.600 -0.137 0.000 1.048 59 K CA 1.297 57.468 56.287 -0.193 0.000 0.930 59 K CB -0.551 31.865 32.500 -0.141 0.000 0.716 59 K HN 0.324 nan 8.250 nan 0.000 0.444 60 K N 1.365 121.692 120.400 -0.123 0.000 2.001 60 K HA -0.045 4.277 4.320 0.002 0.000 0.208 60 K C 2.271 178.829 176.600 -0.070 0.000 1.048 60 K CA 0.941 57.186 56.287 -0.069 0.000 0.932 60 K CB -0.121 32.363 32.500 -0.027 0.000 0.715 60 K HN -0.003 nan 8.250 nan 0.000 0.437 61 I N 1.320 121.833 120.570 -0.095 0.000 2.248 61 I HA -0.289 3.882 4.170 0.002 0.000 0.248 61 I C 1.973 178.065 176.117 -0.042 0.000 1.107 61 I CA 1.537 62.795 61.300 -0.071 0.000 1.373 61 I CB -0.242 37.691 38.000 -0.112 0.000 1.055 61 I HN 0.332 nan 8.210 nan 0.000 0.418 62 E N 0.179 120.337 120.200 -0.070 0.000 2.158 62 E HA -0.206 4.145 4.350 0.002 0.000 0.191 62 E C 2.050 178.619 176.600 -0.050 0.000 0.982 62 E CA 0.642 57.016 56.400 -0.043 0.000 0.823 62 E CB -0.008 29.653 29.700 -0.066 0.000 0.766 62 E HN 0.464 nan 8.360 nan 0.000 0.468 63 E N 1.252 121.416 120.200 -0.060 0.000 2.006 63 E HA -0.195 4.156 4.350 0.002 0.000 0.192 63 E C 2.125 178.695 176.600 -0.050 0.000 0.993 63 E CA 0.884 57.250 56.400 -0.057 0.000 0.808 63 E CB -0.048 29.621 29.700 -0.052 0.000 0.764 63 E HN 0.145 nan 8.360 nan 0.000 0.449 64 I N 0.871 121.418 120.570 -0.038 0.000 2.053 64 I HA -0.260 3.911 4.170 0.002 0.000 0.236 64 I C 2.044 178.147 176.117 -0.023 0.000 1.038 64 I CA 1.300 62.582 61.300 -0.029 0.000 1.304 64 I CB -0.768 37.218 38.000 -0.024 0.000 1.023 64 I HN 0.170 nan 8.210 nan 0.000 0.395 65 T N -0.029 114.524 114.554 -0.002 0.000 2.748 65 T HA 0.186 4.537 4.350 0.002 0.000 0.304 65 T C 0.832 175.513 174.700 -0.031 0.000 1.041 65 T CA 0.271 62.396 62.100 0.040 0.000 1.033 65 T CB 1.034 69.974 68.868 0.120 0.000 0.995 65 T HN 0.481 nan 8.240 nan 0.000 0.536 66 G N 1.235 109.967 108.800 -0.114 0.000 3.448 66 G HA2 0.413 4.375 3.960 0.002 0.000 0.261 66 G HA3 0.413 4.375 3.960 0.002 0.000 0.261 66 G C -0.449 173.944 174.900 -0.844 0.000 1.173 66 G CA -0.239 44.563 45.100 -0.497 0.000 0.835 66 G HN 0.483 nan 8.290 nan 0.000 0.534 67 F N -0.550 119.392 119.950 -0.013 0.000 2.601 67 F HA 0.471 4.999 4.527 0.002 0.000 0.309 67 F C -0.391 175.398 175.800 -0.019 0.000 1.089 67 F CA -1.438 56.556 58.000 -0.011 0.000 0.940 67 F CB 1.781 40.780 39.000 -0.001 0.000 1.273 67 F HN -0.255 nan 8.300 nan 0.000 0.450 68 K N 1.458 121.960 120.400 0.169 0.000 2.412 68 K HA 0.497 4.819 4.320 0.002 0.000 0.281 68 K C -0.141 176.510 176.600 0.084 0.000 1.027 68 K CA -0.229 56.105 56.287 0.079 0.000 0.989 68 K CB 0.250 32.781 32.500 0.052 0.000 0.935 68 K HN 0.657 nan 8.250 nan 0.000 0.475 69 A N 3.995 126.837 122.820 0.036 0.000 2.524 69 A HA 0.120 4.441 4.320 0.002 0.000 0.250 69 A C 0.036 177.642 177.584 0.037 0.000 1.078 69 A CA -0.392 51.670 52.037 0.042 0.000 0.761 69 A CB -0.446 18.554 19.000 0.000 0.000 1.012 69 A HN 0.765 nan 8.150 nan 0.000 0.500 70 I N 2.928 123.523 120.570 0.042 0.000 2.587 70 I HA -0.011 4.161 4.170 0.002 0.000 0.284 70 I C 0.842 176.983 176.117 0.039 0.000 1.134 70 I CA 0.229 61.545 61.300 0.028 0.000 1.410 70 I CB 0.498 38.503 38.000 0.009 0.000 1.392 70 I HN 0.885 nan 8.210 nan 0.000 0.545 71 N N 3.652 122.374 118.700 0.037 0.000 2.240 71 N HA 0.054 4.796 4.740 0.002 0.000 0.240 71 N C -0.625 174.917 175.510 0.054 0.000 1.277 71 N CA -0.379 52.703 53.050 0.055 0.000 0.873 71 N CB 0.585 39.106 38.487 0.055 0.000 1.222 71 N HN 0.482 nan 8.380 nan 0.000 0.507 72 S N -1.142 114.580 115.700 0.036 0.000 2.564 72 S HA 0.533 5.004 4.470 0.002 0.000 0.274 72 S C 0.785 175.397 174.600 0.020 0.000 1.124 72 S CA -0.858 57.362 58.200 0.034 0.000 0.869 72 S CB 0.899 64.117 63.200 0.031 0.000 1.105 72 S HN -0.048 nan 8.310 nan 0.000 0.472 73 I N 1.411 121.993 120.570 0.020 0.000 2.163 73 I HA -0.159 4.012 4.170 0.002 0.000 0.243 73 I C 2.322 178.443 176.117 0.007 0.000 1.085 73 I CA 1.238 62.545 61.300 0.011 0.000 1.347 73 I CB -0.315 37.694 38.000 0.014 0.000 1.044 73 I HN 0.600 nan 8.210 nan 0.000 0.408 74 V N 0.968 120.888 119.914 0.011 0.000 2.392 74 V HA -0.258 3.863 4.120 0.002 0.000 0.249 74 V C 2.522 178.618 176.094 0.005 0.000 1.059 74 V CA 2.230 64.535 62.300 0.008 0.000 1.051 74 V CB -1.299 30.531 31.823 0.011 0.000 0.658 74 V HN 0.612 nan 8.190 nan 0.000 0.455 75 G N -0.842 107.962 108.800 0.007 0.000 2.448 75 G HA2 -0.143 3.818 3.960 0.002 0.000 0.219 75 G HA3 -0.143 3.818 3.960 0.002 0.000 0.219 75 G C 1.556 176.453 174.900 -0.006 0.000 1.127 75 G CA 0.956 46.058 45.100 0.004 0.000 0.766 75 G HN 0.634 nan 8.290 nan 0.000 0.552 76 A N 0.240 123.055 122.820 -0.008 0.000 2.095 76 A HA 0.268 4.589 4.320 0.002 0.000 0.212 76 A C 1.995 179.567 177.584 -0.022 0.000 1.162 76 A CA 0.958 52.983 52.037 -0.020 0.000 0.753 76 A CB -0.037 18.948 19.000 -0.025 0.000 0.840 76 A HN 0.382 nan 8.150 nan 0.000 0.468 77 E N 0.133 120.325 120.200 -0.013 0.000 2.118 77 E HA -0.154 4.197 4.350 0.002 0.000 0.195 77 E C -0.826 175.765 176.600 -0.015 0.000 0.992 77 E CA 1.300 57.693 56.400 -0.011 0.000 0.804 77 E CB -0.862 28.835 29.700 -0.005 0.000 0.741 77 E HN 0.465 nan 8.360 nan 0.000 0.458 78 P HA -0.097 nan 4.420 nan 0.000 0.230 78 P C 0.901 178.184 177.300 -0.029 0.000 1.158 78 P CA 0.552 63.641 63.100 -0.019 0.000 0.769 78 P CB 0.094 31.783 31.700 -0.018 0.000 0.807 79 L N -1.019 120.183 121.223 -0.035 0.000 2.353 79 L HA -0.040 4.302 4.340 0.002 0.000 0.220 79 L C 2.114 178.964 176.870 -0.034 0.000 1.133 79 L CA 1.491 56.305 54.840 -0.045 0.000 0.798 79 L CB -1.931 40.096 42.059 -0.053 0.000 0.922 79 L HN 0.031 nan 8.230 nan 0.000 0.445 80 G N 0.610 109.396 108.800 -0.024 0.000 2.607 80 G HA2 -0.093 3.868 3.960 0.002 0.000 0.215 80 G HA3 -0.093 3.868 3.960 0.002 0.000 0.215 80 G C -0.796 174.095 174.900 -0.015 0.000 1.275 80 G CA 0.728 45.818 45.100 -0.016 0.000 0.842 80 G HN 0.343 nan 8.290 nan 0.000 0.555 81 P HA 0.169 nan 4.420 nan 0.000 0.234 81 P C 1.061 178.354 177.300 -0.012 0.000 1.175 81 P CA 1.034 64.127 63.100 -0.010 0.000 0.801 81 P CB 0.431 32.127 31.700 -0.007 0.000 0.891 82 K N 0.054 120.444 120.400 -0.016 0.000 2.240 82 K HA 0.243 4.564 4.320 0.002 0.000 0.202 82 K C 1.211 177.797 176.600 -0.024 0.000 1.053 82 K CA 0.648 56.925 56.287 -0.016 0.000 0.973 82 K CB 0.290 32.782 32.500 -0.014 0.000 0.924 82 K HN 0.153 nan 8.250 nan 0.000 0.477 83 I N 1.417 121.965 120.570 -0.037 0.000 2.778 83 I HA 0.321 4.493 4.170 0.002 0.000 0.285 83 I C -2.773 173.309 176.117 -0.058 0.000 1.236 83 I CA -2.425 58.842 61.300 -0.054 0.000 1.089 83 I CB 0.776 38.727 38.000 -0.082 0.000 1.601 83 I HN -0.231 nan 8.210 nan 0.000 0.573 84 P HA 0.219 nan 4.420 nan 0.000 0.271 84 P C -0.273 177.000 177.300 -0.045 0.000 1.216 84 P CA 0.068 63.145 63.100 -0.038 0.000 0.771 84 P CB 1.465 33.150 31.700 -0.025 0.000 0.864 85 L N 2.860 124.054 121.223 -0.048 0.000 2.395 85 L HA 0.164 4.506 4.340 0.002 0.000 0.269 85 L C 1.589 178.438 176.870 -0.035 0.000 1.133 85 L CA -0.202 54.607 54.840 -0.051 0.000 0.812 85 L CB 0.275 42.297 42.059 -0.062 0.000 1.125 85 L HN 0.314 nan 8.230 nan 0.000 0.452 86 D N 0.044 120.425 120.400 -0.031 0.000 2.289 86 D HA 0.016 4.657 4.640 0.002 0.000 0.207 86 D C 0.248 176.535 176.300 -0.022 0.000 0.966 86 D CA 0.698 54.685 54.000 -0.021 0.000 0.868 86 D CB 0.549 41.338 40.800 -0.018 0.000 0.943 86 D HN 0.489 nan 8.370 nan 0.000 0.514 90 I N 3.343 123.522 120.570 -0.652 0.000 2.439 90 I HA 0.854 5.025 4.170 0.002 0.000 0.283 90 I C -0.050 175.763 176.117 -0.507 0.000 1.023 90 I CA -0.527 60.416 61.300 -0.596 0.000 1.100 90 I CB 1.819 39.538 38.000 -0.467 0.000 1.238 90 I HN 0.770 nan 8.210 nan 0.000 0.445 91 A N 8.288 130.792 122.820 -0.527 0.000 2.456 91 A HA 0.803 5.124 4.320 0.002 0.000 0.288 91 A C -2.946 174.597 177.584 -0.067 0.000 1.042 91 A CA -1.212 50.676 52.037 -0.247 0.000 0.738 91 A CB 1.629 20.502 19.000 -0.212 0.000 1.266 91 A HN 0.339 nan 8.150 nan 0.000 0.407 92 P HA 0.342 nan 4.420 nan 0.000 0.278 92 P C -0.687 176.600 177.300 -0.022 0.000 1.258 92 P CA -0.419 62.706 63.100 0.042 0.000 0.811 92 P CB 1.175 32.965 31.700 0.149 0.000 1.063 93 L N 2.291 123.485 121.223 -0.047 0.000 2.313 93 L HA 0.226 4.567 4.340 0.002 0.000 0.273 93 L C 0.552 177.412 176.870 -0.017 0.000 1.028 93 L CA -0.420 54.378 54.840 -0.071 0.000 0.871 93 L CB 0.742 42.727 42.059 -0.124 0.000 1.242 93 L HN 0.516 nan 8.230 nan 0.000 0.434 94 T N 0.454 115.013 114.554 0.007 0.000 2.795 94 T HA 0.076 4.428 4.350 0.002 0.000 0.314 94 T C 1.465 176.173 174.700 0.014 0.000 1.069 94 T CA 0.070 62.182 62.100 0.021 0.000 1.071 94 T CB 1.239 70.125 68.868 0.031 0.000 0.988 94 T HN 0.651 nan 8.240 nan 0.000 0.543 95 G N 0.824 109.634 108.800 0.018 0.000 2.422 95 G HA2 -0.261 3.701 3.960 0.002 0.000 0.218 95 G HA3 -0.261 3.701 3.960 0.002 0.000 0.218 95 G C 1.504 176.418 174.900 0.023 0.000 1.146 95 G CA 0.837 45.948 45.100 0.018 0.000 0.769 95 G HN 0.828 nan 8.290 nan 0.000 0.547 96 N N 0.370 119.084 118.700 0.023 0.000 2.043 96 N HA -0.079 4.663 4.740 0.002 0.000 0.193 96 N C 1.536 177.063 175.510 0.027 0.000 1.037 96 N CA 1.154 54.220 53.050 0.026 0.000 0.851 96 N CB -0.199 38.305 38.487 0.029 0.000 1.027 96 N HN 0.241 nan 8.380 nan 0.000 0.422 100 K N 0.512 120.950 120.400 0.063 0.000 2.057 100 K HA 0.016 4.338 4.320 0.002 0.000 0.207 100 K C 1.757 178.429 176.600 0.121 0.000 1.049 100 K CA 1.753 58.082 56.287 0.070 0.000 0.931 100 K CB -0.380 32.156 32.500 0.060 0.000 0.714 100 K HN 0.416 nan 8.250 nan 0.000 0.440 101 F N 2.055 121.985 119.950 -0.034 0.000 2.069 101 F HA -0.199 4.329 4.527 0.002 0.000 0.298 101 F C 2.240 178.020 175.800 -0.033 0.000 1.113 101 F CA 1.335 59.308 58.000 -0.044 0.000 1.214 101 F CB -0.846 38.114 39.000 -0.067 0.000 0.978 101 F HN -0.008 nan 8.300 nan 0.000 0.474 102 A N -0.043 122.719 122.820 -0.097 0.000 1.978 102 A HA -0.252 4.070 4.320 0.002 0.000 0.220 102 A C 1.856 179.361 177.584 -0.132 0.000 1.170 102 A CA 2.067 53.989 52.037 -0.192 0.000 0.636 102 A CB -1.092 17.860 19.000 -0.080 0.000 0.810 102 A HN 0.588 nan 8.150 nan 0.000 0.448 103 N N -0.906 117.760 118.700 -0.057 0.000 2.336 103 N HA 0.434 5.175 4.740 0.002 0.000 0.189 103 N C 0.373 175.866 175.510 -0.030 0.000 1.113 103 N CA 0.621 53.649 53.050 -0.037 0.000 0.858 103 N CB 0.117 38.598 38.487 -0.010 0.000 0.970 103 N HN 0.725 nan 8.380 nan 0.000 0.471 107 D N 1.553 121.965 120.400 0.020 0.000 2.344 107 D HA 0.281 4.923 4.640 0.002 0.000 0.242 107 D C 0.584 176.893 176.300 0.016 0.000 1.159 107 D CA 0.086 54.099 54.000 0.021 0.000 0.859 107 D CB -0.092 40.725 40.800 0.028 0.000 0.925 107 D HN 0.665 nan 8.370 nan 0.000 0.510 108 S N -2.186 113.512 115.700 -0.002 0.000 2.579 108 S HA 0.544 5.016 4.470 0.002 0.000 0.272 108 S C -2.437 172.148 174.600 -0.026 0.000 1.141 108 S CA -1.251 56.938 58.200 -0.019 0.000 0.843 108 S CB 2.208 65.374 63.200 -0.057 0.000 1.122 108 S HN -0.295 nan 8.310 nan 0.000 0.468 109 P HA -0.082 nan 4.420 nan 0.000 0.216 109 P C 1.558 178.827 177.300 -0.052 0.000 1.153 109 P CA 0.903 63.991 63.100 -0.020 0.000 0.858 109 P CB -0.031 31.671 31.700 0.004 0.000 0.789 110 V N -0.943 118.924 119.914 -0.077 0.000 2.307 110 V HA -0.169 3.953 4.120 0.002 0.000 0.245 110 V C 1.778 177.763 176.094 -0.182 0.000 1.045 110 V CA 1.133 63.352 62.300 -0.134 0.000 1.024 110 V CB -0.969 30.763 31.823 -0.152 0.000 0.651 110 V HN 0.028 nan 8.190 nan 0.000 0.449 114 A N 0.849 123.570 122.820 -0.166 0.000 1.898 114 A HA -0.053 4.268 4.320 0.002 0.000 0.216 114 A C 1.987 179.569 177.584 -0.005 0.000 1.181 114 A CA 2.239 54.155 52.037 -0.201 0.000 0.620 114 A CB -0.513 18.134 19.000 -0.588 0.000 0.819 114 A HN 0.543 nan 8.150 nan 0.000 0.442 115 K N -0.114 120.313 120.400 0.045 0.000 2.032 115 K HA -0.142 4.180 4.320 0.002 0.000 0.209 115 K C 2.049 178.670 176.600 0.035 0.000 1.048 115 K CA 1.446 57.783 56.287 0.083 0.000 0.927 115 K CB -0.376 32.164 32.500 0.066 0.000 0.712 115 K HN 0.343 nan 8.250 nan 0.000 0.441 116 A N 0.258 123.080 122.820 0.003 0.000 2.070 116 A HA -0.120 4.201 4.320 0.002 0.000 0.220 116 A C 2.011 179.590 177.584 -0.008 0.000 1.159 116 A CA 2.047 54.080 52.037 -0.007 0.000 0.656 116 A CB -0.643 18.344 19.000 -0.021 0.000 0.800 116 A HN 0.479 nan 8.150 nan 0.000 0.453 117 T N 0.046 114.594 114.554 -0.009 0.000 2.852 117 T HA 0.062 4.413 4.350 0.002 0.000 0.256 117 T C 1.767 176.477 174.700 0.017 0.000 1.038 117 T CA 1.040 63.136 62.100 -0.007 0.000 1.141 117 T CB -0.297 68.555 68.868 -0.028 0.000 0.869 117 T HN 0.362 nan 8.240 nan 0.000 0.439 118 L N 1.232 122.479 121.223 0.041 0.000 2.191 118 L HA -0.070 4.271 4.340 0.002 0.000 0.212 118 L C 2.851 179.735 176.870 0.022 0.000 1.103 118 L CA 1.066 55.931 54.840 0.043 0.000 0.769 118 L CB -0.628 41.471 42.059 0.067 0.000 0.908 118 L HN 0.217 nan 8.230 nan 0.000 0.438 119 R N 0.863 121.374 120.500 0.018 0.000 2.133 119 R HA -0.201 4.140 4.340 0.002 0.000 0.247 119 R C 1.236 177.540 176.300 0.006 0.000 1.151 119 R CA 1.892 57.997 56.100 0.009 0.000 0.971 119 R CB -0.123 30.180 30.300 0.006 0.000 0.866 119 R HN 0.424 nan 8.270 nan 0.000 0.447 120 N N -0.683 118.020 118.700 0.006 0.000 2.280 120 N HA 0.077 4.818 4.740 0.002 0.000 0.192 120 N C 0.432 175.948 175.510 0.010 0.000 1.109 120 N CA 0.910 53.963 53.050 0.005 0.000 0.855 120 N CB 1.129 39.617 38.487 0.001 0.000 0.974 120 N HN 0.478 nan 8.380 nan 0.000 0.482 121 G N 0.950 109.759 108.800 0.015 0.000 2.160 121 G HA2 -0.261 3.700 3.960 0.002 0.000 0.251 121 G HA3 -0.261 3.700 3.960 0.002 0.000 0.251 121 G C -0.058 174.864 174.900 0.035 0.000 1.008 121 G CA 0.184 45.297 45.100 0.021 0.000 0.724 121 G HN 0.103 nan 8.290 nan 0.000 0.514 122 K N 0.535 120.955 120.400 0.034 0.000 2.098 122 K HA 0.513 4.834 4.320 0.002 0.000 0.258 122 K C -2.267 174.375 176.600 0.070 0.000 0.973 122 K CA -2.286 54.026 56.287 0.041 0.000 0.898 122 K CB 1.564 34.073 32.500 0.016 0.000 1.057 122 K HN 0.115 nan 8.250 nan 0.000 0.447 123 P HA 0.109 nan 4.420 nan 0.000 0.271 123 P C -0.502 176.863 177.300 0.108 0.000 1.216 123 P CA -0.296 62.923 63.100 0.199 0.000 0.771 123 P CB 0.663 32.481 31.700 0.196 0.000 0.864 124 V N 4.360 124.347 119.914 0.121 0.000 2.448 124 V HA 0.275 4.396 4.120 0.002 0.000 0.295 124 V C 0.322 176.420 176.094 0.007 0.000 1.025 124 V CA -0.727 61.579 62.300 0.010 0.000 0.859 124 V CB 2.162 34.003 31.823 0.030 0.000 0.988 124 V HN 0.268 nan 8.190 nan 0.000 0.431 125 V N 6.523 126.373 119.914 -0.105 0.000 2.459 125 V HA 0.547 4.668 4.120 0.002 0.000 0.295 125 V C -0.292 175.631 176.094 -0.285 0.000 1.029 125 V CA -0.450 61.772 62.300 -0.130 0.000 0.874 125 V CB 1.699 33.449 31.823 -0.121 0.000 0.985 125 V HN 0.638 nan 8.190 nan 0.000 0.438 126 L N 3.906 124.909 121.223 -0.367 0.000 2.362 126 L HA 0.865 5.206 4.340 0.002 0.000 0.271 126 L C -0.007 176.682 176.870 -0.303 0.000 1.002 126 L CA -0.754 53.815 54.840 -0.452 0.000 0.818 126 L CB 2.070 43.688 42.059 -0.735 0.000 1.298 126 L HN 0.675 nan 8.230 nan 0.000 0.420 127 A N 2.942 125.632 122.820 -0.216 0.000 2.431 127 A HA 0.522 4.843 4.320 0.002 0.000 0.318 127 A C -0.529 177.021 177.584 -0.057 0.000 1.330 127 A CA -0.436 51.548 52.037 -0.087 0.000 0.804 127 A CB 1.126 20.071 19.000 -0.092 0.000 1.135 127 A HN 0.462 nan 8.150 nan 0.000 0.483 128 V N 2.546 122.447 119.914 -0.022 0.000 2.811 128 V HA 0.578 4.700 4.120 0.002 0.000 0.302 128 V C 0.397 176.490 176.094 -0.002 0.000 1.063 128 V CA 0.775 63.051 62.300 -0.040 0.000 1.088 128 V CB 1.663 33.407 31.823 -0.131 0.000 0.982 128 V HN 1.003 nan 8.190 nan 0.000 0.485 129 S N 4.061 119.764 115.700 0.005 0.000 2.511 129 S HA 0.517 4.988 4.470 0.002 0.000 0.233 129 S C -0.734 173.883 174.600 0.028 0.000 1.104 129 S CA -0.083 58.136 58.200 0.033 0.000 1.129 129 S CB 0.770 64.001 63.200 0.053 0.000 1.159 129 S HN 1.180 nan 8.310 nan 0.000 0.451 130 T N 2.671 117.240 114.554 0.025 0.000 2.982 130 T HA 0.361 4.712 4.350 0.002 0.000 0.321 130 T C 0.390 175.107 174.700 0.028 0.000 1.229 130 T CA -0.568 61.546 62.100 0.023 0.000 1.044 130 T CB 0.909 69.785 68.868 0.012 0.000 1.184 130 T HN 0.603 nan 8.240 nan 0.000 0.477 131 N N 1.929 120.645 118.700 0.027 0.000 2.461 131 N HA 0.046 4.788 4.740 0.002 0.000 0.188 131 N C 0.318 175.842 175.510 0.024 0.000 1.134 131 N CA 0.398 53.465 53.050 0.028 0.000 0.878 131 N CB 0.115 38.617 38.487 0.024 0.000 0.972 131 N HN 0.651 nan 8.380 nan 0.000 0.456 132 D N -1.814 118.598 120.400 0.019 0.000 2.571 132 D HA 0.310 4.951 4.640 0.002 0.000 0.239 132 D C 1.188 177.496 176.300 0.013 0.000 1.267 132 D CA -0.291 53.718 54.000 0.016 0.000 0.823 132 D CB -0.081 40.726 40.800 0.012 0.000 1.056 132 D HN 0.160 nan 8.370 nan 0.000 0.494 133 A N 0.603 123.432 122.820 0.015 0.000 1.948 133 A HA -0.084 4.237 4.320 0.002 0.000 0.220 133 A C 1.927 179.520 177.584 0.015 0.000 1.177 133 A CA 1.007 53.047 52.037 0.004 0.000 0.636 133 A CB -0.536 18.465 19.000 0.002 0.000 0.815 133 A HN 0.377 nan 8.150 nan 0.000 0.449 134 L N -1.509 119.731 121.223 0.028 0.000 2.607 134 L HA 0.224 4.566 4.340 0.002 0.000 0.228 134 L C 1.712 178.592 176.870 0.018 0.000 1.123 134 L CA 0.036 54.893 54.840 0.029 0.000 0.890 134 L CB -0.064 42.019 42.059 0.040 0.000 1.103 134 L HN 0.458 nan 8.230 nan 0.000 0.468 135 G N -0.255 108.553 108.800 0.014 0.000 3.365 135 G HA2 0.203 4.164 3.960 0.002 0.000 0.185 135 G HA3 0.203 4.164 3.960 0.002 0.000 0.185 135 G C 0.831 175.734 174.900 0.006 0.000 1.565 135 G CA -0.448 44.658 45.100 0.009 0.000 0.984 135 G HN -0.011 nan 8.290 nan 0.000 0.604 136 L N 0.498 121.724 121.223 0.005 0.000 2.275 136 L HA -0.015 4.327 4.340 0.002 0.000 0.215 136 L C 2.342 179.213 176.870 0.002 0.000 1.119 136 L CA 0.525 55.366 54.840 0.003 0.000 0.790 136 L CB -0.113 41.948 42.059 0.004 0.000 0.919 136 L HN 0.275 nan 8.230 nan 0.000 0.443 137 N N 0.165 118.867 118.700 0.003 0.000 2.463 137 N HA -0.052 4.689 4.740 0.002 0.000 0.181 137 N C 1.779 177.284 175.510 -0.007 0.000 1.078 137 N CA 0.858 53.908 53.050 0.001 0.000 0.902 137 N CB 0.131 38.620 38.487 0.003 0.000 0.970 137 N HN 0.297 nan 8.380 nan 0.000 0.451 138 G N 0.309 109.105 108.800 -0.007 0.000 2.469 138 G HA2 -0.207 3.755 3.960 0.002 0.000 0.219 138 G HA3 -0.207 3.755 3.960 0.002 0.000 0.219 138 G C 1.617 176.505 174.900 -0.021 0.000 1.150 138 G CA 0.833 45.925 45.100 -0.013 0.000 0.763 138 G HN 0.220 nan 8.290 nan 0.000 0.561 139 V N 1.385 121.290 119.914 -0.015 0.000 2.407 139 V HA -0.179 3.942 4.120 0.002 0.000 0.248 139 V C 2.625 178.705 176.094 -0.023 0.000 1.055 139 V CA 1.779 64.067 62.300 -0.020 0.000 1.049 139 V CB -0.394 31.420 31.823 -0.016 0.000 0.662 139 V HN 0.347 nan 8.190 nan 0.000 0.455 140 N N -0.069 118.622 118.700 -0.016 0.000 2.142 140 N HA -0.017 4.725 4.740 0.002 0.000 0.186 140 N C 1.068 176.579 175.510 0.002 0.000 1.023 140 N CA 0.596 53.640 53.050 -0.010 0.000 0.852 140 N CB -0.233 38.256 38.487 0.003 0.000 0.998 140 N HN 0.399 nan 8.380 nan 0.000 0.424 147 T N 2.349 116.862 114.554 -0.069 0.000 2.845 147 T HA 0.347 4.698 4.350 0.002 0.000 0.288 147 T C 0.025 174.648 174.700 -0.128 0.000 0.980 147 T CA -0.296 61.745 62.100 -0.099 0.000 1.071 147 T CB 1.005 69.795 68.868 -0.130 0.000 0.941 147 T HN 0.314 nan 8.240 nan 0.000 0.487 148 K N 3.602 123.940 120.400 -0.104 0.000 2.504 148 K HA -0.088 4.233 4.320 0.002 0.000 0.278 148 K C 0.433 176.956 176.600 -0.128 0.000 1.025 148 K CA 0.245 56.474 56.287 -0.096 0.000 1.093 148 K CB 0.029 32.497 32.500 -0.053 0.000 0.873 148 K HN 0.601 nan 8.250 nan 0.000 0.483 149 N N 0.684 119.275 118.700 -0.182 0.000 2.850 149 N HA -0.202 4.539 4.740 0.002 0.000 0.249 149 N C -0.713 174.639 175.510 -0.263 0.000 1.060 149 N CA 1.054 54.025 53.050 -0.131 0.000 0.825 149 N CB -1.268 37.229 38.487 0.017 0.000 1.132 149 N HN 0.498 nan 8.380 nan 0.000 0.564 150 I N 0.819 121.089 120.570 -0.501 0.000 2.406 150 I HA 0.372 4.543 4.170 0.002 0.000 0.290 150 I C -0.482 175.295 176.117 -0.567 0.000 0.999 150 I CA -0.717 60.380 61.300 -0.338 0.000 1.124 150 I CB 1.025 38.949 38.000 -0.127 0.000 1.289 150 I HN -0.134 nan 8.210 nan 0.000 0.441 151 Y N 4.901 125.212 120.300 0.018 0.000 2.499 151 Y HA 0.571 5.122 4.550 0.002 0.000 0.347 151 Y C -0.689 175.210 175.900 -0.001 0.000 0.987 151 Y CA -0.823 57.334 58.100 0.095 0.000 1.044 151 Y CB 1.870 40.357 38.460 0.045 0.000 1.245 151 Y HN 0.267 nan 8.280 nan 0.000 0.461 152 F N 1.226 121.303 119.950 0.212 0.000 2.469 152 F HA 0.499 5.027 4.527 0.002 0.000 0.332 152 F C 0.005 175.914 175.800 0.182 0.000 1.103 152 F CA -1.275 56.838 58.000 0.188 0.000 0.979 152 F CB 1.579 40.758 39.000 0.297 0.000 1.137 152 F HN 0.270 nan 8.300 nan 0.000 0.463 153 V N 3.908 123.977 119.914 0.258 0.000 2.637 153 V HA 0.376 4.497 4.120 0.002 0.000 0.296 153 V C -2.417 173.865 176.094 0.314 0.000 1.046 153 V CA -1.796 60.618 62.300 0.190 0.000 1.066 153 V CB 0.525 32.388 31.823 0.066 0.000 0.968 153 V HN 0.514 nan 8.190 nan 0.000 0.483 154 P HA 0.190 nan 4.420 nan 0.000 0.263 154 P C -0.923 176.444 177.300 0.111 0.000 1.175 154 P CA 0.719 63.840 63.100 0.036 0.000 0.761 154 P CB -0.054 31.607 31.700 -0.065 0.000 0.794 155 F N 0.306 120.273 119.950 0.028 0.000 2.685 155 F HA 0.921 5.450 4.527 0.003 0.000 0.315 155 F C -0.019 175.802 175.800 0.035 0.000 1.126 155 F CA -0.829 57.196 58.000 0.042 0.000 0.950 155 F CB 1.123 40.171 39.000 0.079 0.000 1.360 155 F HN 0.535 nan 8.300 nan 0.000 0.469 156 G N -0.145 108.825 108.800 0.284 0.000 2.428 156 G HA2 0.356 4.317 3.960 0.002 0.000 0.304 156 G HA3 0.356 4.317 3.960 0.002 0.000 0.304 156 G C -2.214 172.840 174.900 0.257 0.000 1.303 156 G CA -1.153 44.070 45.100 0.205 0.000 0.825 156 G HN 0.789 nan 8.290 nan 0.000 0.484 157 Q N 0.664 120.627 119.800 0.271 0.000 2.274 157 Q HA 0.134 4.475 4.340 0.002 0.000 0.280 157 Q C 0.407 176.612 176.000 0.342 0.000 1.047 157 Q CA 0.399 56.371 55.803 0.282 0.000 0.907 157 Q CB 1.072 29.966 28.738 0.261 0.000 1.171 157 Q HN 0.690 nan 8.270 nan 0.000 0.381 158 D N 1.055 121.596 120.400 0.235 0.000 2.355 158 D HA 0.047 4.689 4.640 0.002 0.000 0.206 158 D C 0.066 176.477 176.300 0.186 0.000 1.010 158 D CA 0.263 54.396 54.000 0.222 0.000 0.875 158 D CB 0.498 41.395 40.800 0.161 0.000 0.966 158 D HN 0.376 nan 8.370 nan 0.000 0.512 159 A N 0.996 123.888 122.820 0.120 0.000 3.307 159 A HA 0.451 4.772 4.320 0.002 0.000 0.289 159 A C -2.278 175.300 177.584 -0.009 0.000 1.138 159 A CA -0.849 51.216 52.037 0.048 0.000 0.860 159 A CB 1.178 20.205 19.000 0.046 0.000 1.318 159 A HN -0.160 nan 8.150 nan 0.000 0.551 160 P HA -0.178 nan 4.420 nan 0.000 0.218 160 P C 1.160 178.409 177.300 -0.086 0.000 1.146 160 P CA 1.455 64.488 63.100 -0.112 0.000 0.813 160 P CB 0.450 31.982 31.700 -0.280 0.000 0.778 161 E N -0.226 119.922 120.200 -0.087 0.000 2.079 161 E HA 0.005 4.356 4.350 0.002 0.000 0.191 161 E C 1.802 178.383 176.600 -0.031 0.000 0.961 161 E CA 0.891 57.256 56.400 -0.059 0.000 0.823 161 E CB -0.456 29.206 29.700 -0.063 0.000 0.789 161 E HN 0.325 nan 8.360 nan 0.000 0.459 162 K N 0.673 121.059 120.400 -0.022 0.000 2.228 162 K HA 0.034 4.356 4.320 0.002 0.000 0.202 162 K C 0.727 177.328 176.600 0.001 0.000 1.051 162 K CA 0.713 56.996 56.287 -0.008 0.000 0.960 162 K CB 0.274 32.773 32.500 -0.001 0.000 0.743 162 K HN -0.132 nan 8.250 nan 0.000 0.458 163 K N 0.231 120.633 120.400 0.005 0.000 2.920 163 K HA 0.159 4.480 4.320 0.002 0.000 0.175 163 K C -2.509 174.101 176.600 0.016 0.000 1.099 163 K CA -1.212 55.084 56.287 0.015 0.000 0.939 163 K CB 1.683 34.199 32.500 0.028 0.000 1.148 163 K HN -0.188 nan 8.250 nan 0.000 0.613 164 P HA -0.155 nan 4.420 nan 0.000 0.216 164 P C 0.454 177.767 177.300 0.021 0.000 1.150 164 P CA 1.251 64.354 63.100 0.005 0.000 0.843 164 P CB 0.277 31.976 31.700 -0.002 0.000 0.787 165 N N -1.573 117.142 118.700 0.024 0.000 2.336 165 N HA 0.041 4.782 4.740 0.002 0.000 0.189 165 N C 0.747 176.283 175.510 0.044 0.000 1.113 165 N CA 0.291 53.359 53.050 0.032 0.000 0.858 165 N CB -0.269 38.231 38.487 0.022 0.000 0.970 165 N HN 0.078 nan 8.380 nan 0.000 0.471 169 A N 4.311 127.242 122.820 0.185 0.000 2.407 169 A HA 0.678 4.999 4.320 0.002 0.000 0.248 169 A C 0.552 178.208 177.584 0.121 0.000 1.082 169 A CA -0.145 52.014 52.037 0.204 0.000 0.785 169 A CB 0.336 19.428 19.000 0.153 0.000 1.020 169 A HN 0.788 nan 8.150 nan 0.000 0.489 173 L N 2.024 123.256 121.223 0.015 0.000 2.629 173 L HA 0.357 4.699 4.340 0.002 0.000 0.230 173 L C 2.272 179.144 176.870 0.004 0.000 1.151 173 L CA 0.028 54.868 54.840 0.001 0.000 0.924 173 L CB -0.126 41.912 42.059 -0.035 0.000 1.137 173 L HN 0.048 nan 8.230 nan 0.000 0.457 174 L N 0.149 121.362 121.223 -0.016 0.000 1.970 174 L HA -0.247 4.094 4.340 0.002 0.000 0.212 174 L C 2.393 179.276 176.870 0.022 0.000 1.071 174 L CA 1.770 56.586 54.840 -0.040 0.000 0.751 174 L CB 0.156 42.125 42.059 -0.150 0.000 0.889 174 L HN 0.233 nan 8.230 nan 0.000 0.432 175 E N 0.265 120.516 120.200 0.085 0.000 2.051 175 E HA -0.233 4.118 4.350 0.002 0.000 0.192 175 E C 1.881 178.498 176.600 0.030 0.000 0.991 175 E CA 1.549 57.995 56.400 0.076 0.000 0.799 175 E CB -0.366 29.396 29.700 0.104 0.000 0.748 175 E HN 0.522 nan 8.360 nan 0.000 0.449 176 D N -0.276 120.138 120.400 0.023 0.000 2.123 176 D HA -0.132 4.509 4.640 0.002 0.000 0.196 176 D C 1.844 178.134 176.300 -0.017 0.000 0.992 176 D CA 1.607 55.607 54.000 0.000 0.000 0.833 176 D CB -0.526 40.273 40.800 -0.001 0.000 0.954 176 D HN 0.176 nan 8.370 nan 0.000 0.455 177 T N 0.501 115.048 114.554 -0.012 0.000 2.708 177 T HA -0.145 4.206 4.350 0.002 0.000 0.266 177 T C 2.168 176.832 174.700 -0.061 0.000 1.037 177 T CA 1.585 63.673 62.100 -0.021 0.000 1.146 177 T CB -0.520 68.350 68.868 0.004 0.000 0.865 177 T HN 0.153 nan 8.240 nan 0.000 0.435 178 V N 1.087 120.971 119.914 -0.051 0.000 2.490 178 V HA -0.064 4.057 4.120 0.002 0.000 0.250 178 V C 2.181 178.224 176.094 -0.086 0.000 1.061 178 V CA 1.456 63.712 62.300 -0.072 0.000 1.064 178 V CB -0.849 30.948 31.823 -0.044 0.000 0.670 178 V HN 0.491 nan 8.190 nan 0.000 0.461 179 L N -0.087 121.101 121.223 -0.059 0.000 2.017 179 L HA -0.099 4.242 4.340 0.002 0.000 0.208 179 L C 3.012 179.826 176.870 -0.094 0.000 1.073 179 L CA 2.006 56.811 54.840 -0.059 0.000 0.745 179 L CB -0.677 41.362 42.059 -0.033 0.000 0.894 179 L HN 0.325 nan 8.230 nan 0.000 0.432 180 E N 0.026 120.159 120.200 -0.112 0.000 2.106 180 E HA -0.178 4.173 4.350 0.002 0.000 0.192 180 E C 2.283 178.706 176.600 -0.294 0.000 0.984 180 E CA 1.303 57.612 56.400 -0.153 0.000 0.806 180 E CB -0.288 29.340 29.700 -0.120 0.000 0.750 180 E HN 0.469 nan 8.360 nan 0.000 0.458 181 A N 1.348 123.930 122.820 -0.396 0.000 1.902 181 A HA -0.141 4.181 4.320 0.002 0.000 0.217 181 A C 2.362 179.703 177.584 -0.405 0.000 1.181 181 A CA 1.112 52.717 52.037 -0.720 0.000 0.623 181 A CB -0.802 17.891 19.000 -0.511 0.000 0.818 181 A HN 0.208 nan 8.150 nan 0.000 0.443 182 L N -0.826 120.270 121.223 -0.211 0.000 2.261 182 L HA -0.223 4.118 4.340 0.002 0.000 0.216 182 L C 2.205 179.016 176.870 -0.097 0.000 1.114 182 L CA 1.193 55.964 54.840 -0.115 0.000 0.777 182 L CB -0.371 41.644 42.059 -0.073 0.000 0.910 182 L HN 0.518 nan 8.230 nan 0.000 0.440 183 Q N -0.471 119.254 119.800 -0.125 0.000 2.247 183 Q HA 0.183 4.524 4.340 0.002 0.000 0.204 183 Q C 1.050 177.008 176.000 -0.070 0.000 0.872 183 Q CA 0.426 56.181 55.803 -0.080 0.000 0.951 183 Q CB 0.871 29.568 28.738 -0.067 0.000 1.099 183 Q HN 0.488 nan 8.270 nan 0.000 0.501 184 G N 1.997 110.728 108.800 -0.115 0.000 2.225 184 G HA2 -0.278 3.683 3.960 0.002 0.000 0.264 184 G HA3 -0.278 3.683 3.960 0.002 0.000 0.264 184 G C -0.375 174.537 174.900 0.020 0.000 1.060 184 G CA 0.197 45.299 45.100 0.003 0.000 0.833 184 G HN 0.185 nan 8.290 nan 0.000 0.498 185 K N -0.739 119.544 120.400 -0.194 0.000 2.422 185 K HA 0.544 4.866 4.320 0.002 0.000 0.251 185 K C -0.275 176.270 176.600 -0.093 0.000 0.933 185 K CA -1.044 55.212 56.287 -0.051 0.000 0.798 185 K CB 1.790 34.259 32.500 -0.053 0.000 1.238 185 K HN 0.109 nan 8.250 nan 0.000 0.428 186 Q N 2.704 122.610 119.800 0.176 0.000 2.279 186 Q HA 0.223 4.565 4.340 0.002 0.000 0.256 186 Q C -1.031 175.023 176.000 0.090 0.000 0.937 186 Q CA -0.630 55.313 55.803 0.234 0.000 0.933 186 Q CB 0.797 29.707 28.738 0.287 0.000 1.189 186 Q HN 0.526 nan 8.270 nan 0.000 0.417 187 L N 3.826 125.084 121.223 0.059 0.000 2.490 187 L HA 0.158 4.499 4.340 0.002 0.000 0.274 187 L C -0.842 176.042 176.870 0.023 0.000 1.201 187 L CA 0.990 55.844 54.840 0.022 0.000 0.869 187 L CB 0.489 42.554 42.059 0.011 0.000 1.123 187 L HN 0.645 nan 8.230 nan 0.000 0.484 188 Q N 5.215 125.015 119.800 -0.000 0.000 2.377 188 Q HA 0.577 4.918 4.340 0.002 0.000 0.271 188 Q C -2.268 173.713 176.000 -0.032 0.000 1.077 188 Q CA -1.660 54.134 55.803 -0.015 0.000 0.820 188 Q CB 1.334 30.067 28.738 -0.009 0.000 1.347 188 Q HN 0.584 nan 8.270 nan 0.000 0.444 189 P HA 0.153 nan 4.420 nan 0.000 0.279 189 P C 0.278 177.519 177.300 -0.098 0.000 1.239 189 P CA -0.285 62.774 63.100 -0.068 0.000 0.789 189 P CB 1.277 32.932 31.700 -0.075 0.000 0.933 190 V N 2.509 122.350 119.914 -0.121 0.000 3.354 190 V HA 0.019 4.140 4.120 0.002 0.000 0.258 190 V C 0.469 176.292 176.094 -0.452 0.000 1.159 190 V CA 0.579 62.771 62.300 -0.178 0.000 1.125 190 V CB 0.341 32.116 31.823 -0.081 0.000 0.774 190 V HN 0.296 nan 8.190 nan 0.000 0.464 191 V N 2.500 122.184 119.914 -0.382 0.000 2.334 191 V HA 0.538 4.659 4.120 0.002 0.000 0.281 191 V C -0.244 175.697 176.094 -0.255 0.000 1.016 191 V CA -0.227 61.800 62.300 -0.455 0.000 0.832 191 V CB 1.260 32.888 31.823 -0.324 0.000 0.999 191 V HN 0.249 nan 8.190 nan 0.000 0.439 192 V N 1.837 121.611 119.914 -0.233 0.000 3.141 192 V HA 0.638 4.759 4.120 0.002 0.000 0.312 192 V C -0.246 175.791 176.094 -0.096 0.000 1.157 192 V CA -1.051 61.171 62.300 -0.130 0.000 1.041 192 V CB 2.353 34.096 31.823 -0.133 0.000 1.071 192 V HN 0.716 nan 8.190 nan 0.000 0.441 193 E N 0.884 121.008 120.200 -0.126 0.000 1.892 193 E HA 0.160 4.511 4.350 0.002 0.000 0.271 193 E C 0.652 177.012 176.600 -0.401 0.000 1.146 193 E CA -0.217 55.916 56.400 -0.444 0.000 1.096 193 E CB 0.747 30.008 29.700 -0.733 0.000 1.155 193 E HN 0.706 nan 8.360 nan 0.000 0.458 194 K N 1.928 122.272 120.400 -0.094 0.000 2.160 194 K HA -0.216 4.105 4.320 0.002 0.000 0.206 194 K C 1.223 177.886 176.600 0.105 0.000 1.047 194 K CA 1.581 57.933 56.287 0.108 0.000 0.930 194 K CB -0.250 32.346 32.500 0.161 0.000 0.720 194 K HN 0.466 nan 8.250 nan 0.000 0.450 195 F N -1.018 119.004 119.950 0.119 0.000 2.641 195 F HA 0.119 4.648 4.527 0.002 0.000 0.298 195 F C 1.232 177.028 175.800 -0.008 0.000 1.146 195 F CA 0.331 58.367 58.000 0.059 0.000 1.464 195 F CB -0.314 38.708 39.000 0.036 0.000 1.101 195 F HN -0.105 nan 8.300 nan 0.000 0.585 196 R N -1.125 119.167 120.500 -0.348 0.000 2.334 196 R HA 0.194 4.536 4.340 0.002 0.000 0.216 196 R C -0.689 175.239 176.300 -0.619 0.000 0.905 196 R CA 0.005 55.827 56.100 -0.463 0.000 1.064 196 R CB 0.005 29.871 30.300 -0.723 0.000 1.046 196 R HN 0.324 nan 8.270 nan 0.000 0.508 197 Y N 0.000 120.278 120.300 -0.036 0.000 2.660 197 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 197 Y CA 0.000 58.098 58.100 -0.003 0.000 1.940 197 Y CB 0.000 38.452 38.460 -0.013 0.000 1.050 197 Y HN 0.000 nan 8.280 nan 0.000 0.758