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 2x34_1_B DATA FIRST_RESID 0 DATA SEQUENCE KLAYSLDATA SFLNFVSSKK THVLETHRFD VLSGGISTAG EAQLVIDLNS DATA SEQUENCE VNTGIDVRNG RXRDYLFETA TYSVATVTVP VDLAAVAGLA VGEDXLVDVS DATA SEQUENCE ATLDLHGVPG VIDTQLNVQR LSATRIXVQN QSPLLIKAAD YSLEAGIETL DATA SEQUENCE RNLASLNVIS TTVPVDFVLF YEAP 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 0 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.601 176.600 0.002 0.000 0.988 0 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 0 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 1 L N 3.714 124.938 121.223 0.003 0.000 2.296 1 L HA 0.468 4.808 4.340 0.000 0.000 0.286 1 L C 1.212 178.070 176.870 -0.020 0.000 1.023 1 L CA -0.425 54.425 54.840 0.016 0.000 0.812 1 L CB 1.703 43.789 42.059 0.044 0.000 1.223 1 L HN 0.958 nan 8.230 nan 0.000 0.421 2 A N 3.625 126.436 122.820 -0.015 0.000 1.933 2 A HA -0.037 4.283 4.320 0.000 0.000 0.218 2 A C 0.250 177.631 177.584 -0.338 0.000 1.175 2 A CA 1.447 53.411 52.037 -0.121 0.000 0.628 2 A CB -0.098 18.905 19.000 0.005 0.000 0.814 2 A HN 0.608 nan 8.150 nan 0.000 0.444 3 Y N -2.442 117.877 120.300 0.032 0.000 2.562 3 Y HA 0.570 5.120 4.550 0.000 0.000 0.345 3 Y C 0.008 176.000 175.900 0.154 0.000 1.045 3 Y CA -0.624 57.534 58.100 0.095 0.000 1.028 3 Y CB 1.834 40.360 38.460 0.109 0.000 1.297 3 Y HN -0.030 nan 8.280 nan 0.000 0.463 4 S N 1.799 117.704 115.700 0.341 0.000 2.500 4 S HA 0.513 4.983 4.470 0.000 0.000 0.301 4 S C -1.446 173.282 174.600 0.213 0.000 1.092 4 S CA -0.618 57.728 58.200 0.245 0.000 1.030 4 S CB 0.786 64.058 63.200 0.121 0.000 1.031 4 S HN 0.607 nan 8.310 nan 0.000 0.483 5 L N 4.125 125.379 121.223 0.051 0.000 2.513 5 L HA 0.286 4.626 4.340 0.000 0.000 0.272 5 L C 0.058 176.856 176.870 -0.119 0.000 1.187 5 L CA 0.380 55.034 54.840 -0.310 0.000 0.895 5 L CB 0.398 42.222 42.059 -0.391 0.000 1.147 5 L HN 0.641 nan 8.230 nan 0.000 0.483 6 D N 4.376 124.723 120.400 -0.088 0.000 2.416 6 D HA 0.150 4.790 4.640 0.000 0.000 0.240 6 D C 0.890 177.186 176.300 -0.007 0.000 1.250 6 D CA 0.610 54.607 54.000 -0.005 0.000 0.967 6 D CB 1.179 42.006 40.800 0.046 0.000 1.059 6 D HN 0.715 nan 8.370 nan 0.000 0.512 7 A N 2.913 125.725 122.820 -0.014 0.000 1.898 7 A HA -0.156 4.164 4.320 0.000 0.000 0.216 7 A C 2.094 179.700 177.584 0.036 0.000 1.181 7 A CA 1.908 53.940 52.037 -0.007 0.000 0.620 7 A CB -0.687 18.309 19.000 -0.006 0.000 0.819 7 A HN 0.601 nan 8.150 nan 0.000 0.442 8 T N -2.893 111.682 114.554 0.036 0.000 3.035 8 T HA 0.282 4.632 4.350 0.000 0.000 0.268 8 T C 1.616 176.359 174.700 0.073 0.000 1.109 8 T CA 1.221 63.351 62.100 0.050 0.000 1.119 8 T CB -0.139 68.747 68.868 0.029 0.000 0.900 8 T HN 0.476 nan 8.240 nan 0.000 0.503 9 A N 1.047 123.910 122.820 0.072 0.000 2.081 9 A HA 0.439 4.759 4.320 0.000 0.000 0.214 9 A C 1.477 179.252 177.584 0.319 0.000 1.158 9 A CA -0.157 51.929 52.037 0.082 0.000 0.724 9 A CB -0.049 18.881 19.000 -0.117 0.000 0.826 9 A HN 0.468 nan 8.150 nan 0.000 0.463 10 S N -0.210 115.656 115.700 0.277 0.000 2.616 10 S HA 0.640 5.110 4.470 0.000 0.000 0.277 10 S C -0.515 174.233 174.600 0.247 0.000 1.234 10 S CA -0.372 57.955 58.200 0.212 0.000 1.028 10 S CB 0.693 63.906 63.200 0.021 0.000 0.988 10 S HN 0.523 nan 8.310 nan 0.000 0.522 11 F N 0.306 120.342 119.950 0.144 0.000 2.613 11 F HA 0.844 5.371 4.527 -0.000 0.000 0.314 11 F C -1.391 174.520 175.800 0.185 0.000 1.075 11 F CA -1.426 56.661 58.000 0.145 0.000 0.945 11 F CB 1.117 40.195 39.000 0.131 0.000 1.310 11 F HN 0.439 nan 8.300 nan 0.000 0.467 12 L N 3.117 124.612 121.223 0.453 0.000 2.438 12 L HA 0.588 4.928 4.340 0.000 0.000 0.270 12 L C -1.763 175.426 176.870 0.532 0.000 0.972 12 L CA -0.398 54.718 54.840 0.459 0.000 0.831 12 L CB 1.661 43.928 42.059 0.346 0.000 1.273 12 L HN 0.760 nan 8.230 nan 0.000 0.405 13 N N 3.891 122.881 118.700 0.482 0.000 2.362 13 N HA 0.688 5.428 4.740 0.000 0.000 0.299 13 N C -1.354 174.389 175.510 0.389 0.000 1.170 13 N CA -0.171 53.066 53.050 0.312 0.000 0.825 13 N CB 2.017 40.615 38.487 0.185 0.000 1.299 13 N HN 0.497 nan 8.380 nan 0.000 0.502 14 F N -2.155 117.878 119.950 0.138 0.000 2.613 14 F HA 0.740 5.267 4.527 0.000 0.000 0.310 14 F C -1.262 174.590 175.800 0.087 0.000 1.085 14 F CA -1.079 57.009 58.000 0.146 0.000 0.945 14 F CB 0.903 40.032 39.000 0.215 0.000 1.298 14 F HN 0.040 nan 8.300 nan 0.000 0.455 15 V N 2.438 122.459 119.914 0.178 0.000 2.448 15 V HA 0.627 4.747 4.120 0.000 0.000 0.295 15 V C -0.265 175.915 176.094 0.143 0.000 1.025 15 V CA -0.433 61.876 62.300 0.015 0.000 0.859 15 V CB 1.452 33.278 31.823 0.006 0.000 0.988 15 V HN 1.061 nan 8.190 nan 0.000 0.431 16 S N 3.119 118.883 115.700 0.106 0.000 2.690 16 S HA 0.817 5.288 4.470 0.000 0.000 0.291 16 S C -0.283 174.366 174.600 0.082 0.000 1.138 16 S CA -0.651 57.655 58.200 0.176 0.000 1.013 16 S CB 1.911 65.298 63.200 0.311 0.000 1.053 16 S HN 0.781 nan 8.310 nan 0.000 0.539 17 S N 0.598 116.345 115.700 0.077 0.000 2.677 17 S HA 0.531 5.001 4.470 0.000 0.000 0.283 17 S C -1.226 173.396 174.600 0.038 0.000 1.159 17 S CA -0.919 57.307 58.200 0.044 0.000 1.001 17 S CB 0.434 63.654 63.200 0.032 0.000 1.032 17 S HN 0.926 nan 8.310 nan 0.000 0.487 18 K N 3.573 123.992 120.400 0.031 0.000 2.267 18 K HA 0.678 4.998 4.320 0.000 0.000 0.246 18 K C -0.053 176.552 176.600 0.008 0.000 0.954 18 K CA -0.930 55.369 56.287 0.020 0.000 0.824 18 K CB 1.423 33.938 32.500 0.025 0.000 1.167 18 K HN 0.675 nan 8.250 nan 0.000 0.431 19 K N -0.358 120.041 120.400 -0.001 0.000 1.844 19 K HA -0.204 4.116 4.320 0.000 0.000 0.160 19 K C -0.626 175.958 176.600 -0.025 0.000 1.448 19 K CA 1.891 58.173 56.287 -0.008 0.000 0.446 19 K CB -1.745 30.755 32.500 0.001 0.000 0.635 19 K HN 0.853 nan 8.250 nan 0.000 0.848 20 T N 0.662 115.204 114.554 -0.020 0.000 2.809 20 T HA 0.433 4.784 4.350 0.000 0.000 0.296 20 T C -0.461 174.248 174.700 0.014 0.000 1.015 20 T CA -0.208 61.856 62.100 -0.060 0.000 0.954 20 T CB 0.819 69.673 68.868 -0.024 0.000 0.950 20 T HN 0.642 nan 8.240 nan 0.000 0.450 21 H N -0.092 118.979 119.070 0.001 0.000 2.861 21 H HA -0.121 4.435 4.556 0.000 0.000 0.289 21 H C -0.327 174.997 175.328 -0.006 0.000 1.176 21 H CA 0.182 56.229 56.048 -0.002 0.000 1.146 21 H CB -1.345 28.415 29.762 -0.003 0.000 1.330 21 H HN 0.367 nan 8.280 nan 0.000 0.379 22 V N 1.942 121.905 119.914 0.080 0.000 2.275 22 V HA 0.217 4.338 4.120 0.000 0.000 0.272 22 V C -0.171 175.935 176.094 0.020 0.000 1.028 22 V CA -0.630 61.696 62.300 0.043 0.000 0.810 22 V CB 1.004 32.844 31.823 0.029 0.000 1.043 22 V HN 0.069 nan 8.190 nan 0.000 0.453 23 L N 4.497 125.722 121.223 0.004 0.000 2.307 23 L HA 0.571 4.912 4.340 0.000 0.000 0.282 23 L C 0.326 177.147 176.870 -0.082 0.000 1.051 23 L CA -0.212 54.612 54.840 -0.026 0.000 0.804 23 L CB 1.188 43.233 42.059 -0.022 0.000 1.197 23 L HN 0.594 nan 8.230 nan 0.000 0.431 24 E N 1.294 121.405 120.200 -0.148 0.000 2.210 24 E HA 0.452 4.803 4.350 0.000 0.000 0.266 24 E C -0.928 175.309 176.600 -0.604 0.000 0.883 24 E CA -0.580 55.627 56.400 -0.321 0.000 0.761 24 E CB 1.799 31.332 29.700 -0.278 0.000 1.156 24 E HN 0.463 nan 8.360 nan 0.000 0.412 25 T N 3.570 117.791 114.554 -0.554 0.000 2.744 25 T HA 0.293 4.644 4.350 0.000 0.000 0.291 25 T C -0.408 173.866 174.700 -0.710 0.000 0.957 25 T CA -0.662 61.106 62.100 -0.554 0.000 1.002 25 T CB 0.293 68.990 68.868 -0.284 0.000 0.919 25 T HN 0.307 nan 8.240 nan 0.000 0.468 26 H N 2.341 121.065 119.070 -0.577 0.000 2.676 26 H HA 0.758 5.314 4.556 0.000 0.000 0.352 26 H C 0.323 175.260 175.328 -0.651 0.000 1.193 26 H CA -0.996 54.635 56.048 -0.696 0.000 1.243 26 H CB 1.921 31.055 29.762 -1.048 0.000 1.751 26 H HN 0.629 nan 8.280 nan 0.000 0.567 27 R N -0.143 120.166 120.500 -0.318 0.000 2.781 27 R HA 0.525 4.865 4.340 0.000 0.000 0.269 27 R C -1.855 174.322 176.300 -0.206 0.000 1.025 27 R CA -0.820 55.197 56.100 -0.139 0.000 0.914 27 R CB 1.187 31.480 30.300 -0.012 0.000 1.236 27 R HN 0.192 nan 8.270 nan 0.000 0.465 28 F N 1.017 121.098 119.950 0.218 0.000 2.411 28 F HA 0.290 4.817 4.527 0.000 0.000 0.352 28 F C 0.541 176.407 175.800 0.110 0.000 1.123 28 F CA -0.688 57.405 58.000 0.154 0.000 1.044 28 F CB 1.721 40.789 39.000 0.112 0.000 1.135 28 F HN 0.589 nan 8.300 nan 0.000 0.461 29 D N 1.696 122.234 120.400 0.230 0.000 2.317 29 D HA 0.015 4.655 4.640 0.000 0.000 0.211 29 D C 0.178 176.560 176.300 0.137 0.000 0.966 29 D CA 1.015 55.105 54.000 0.151 0.000 0.876 29 D CB 0.391 41.252 40.800 0.100 0.000 0.927 29 D HN 0.066 nan 8.370 nan 0.000 0.519 30 V N 1.757 121.759 119.914 0.147 0.000 2.407 30 V HA 0.375 4.495 4.120 0.000 0.000 0.291 30 V C -0.161 175.962 176.094 0.048 0.000 1.018 30 V CA -0.638 61.711 62.300 0.082 0.000 0.842 30 V CB 2.062 33.918 31.823 0.055 0.000 0.996 30 V HN -0.106 nan 8.190 nan 0.000 0.426 31 L N 4.040 125.277 121.223 0.024 0.000 2.333 31 L HA 0.925 5.265 4.340 0.000 0.000 0.263 31 L C -0.025 176.821 176.870 -0.041 0.000 1.014 31 L CA -0.360 54.462 54.840 -0.029 0.000 0.820 31 L CB 2.568 44.610 42.059 -0.028 0.000 1.352 31 L HN 0.781 nan 8.230 nan 0.000 0.421 32 S N -0.144 115.518 115.700 -0.062 0.000 2.638 32 S HA 1.016 5.486 4.470 0.000 0.000 0.274 32 S C -0.629 173.944 174.600 -0.044 0.000 1.157 32 S CA -0.143 58.028 58.200 -0.048 0.000 0.826 32 S CB 2.472 65.655 63.200 -0.029 0.000 1.139 32 S HN 1.168 nan 8.310 nan 0.000 0.474 33 G N -1.219 107.578 108.800 -0.004 0.000 2.324 33 G HA2 0.641 4.601 3.960 0.000 0.000 0.293 33 G HA3 0.641 4.601 3.960 0.000 0.000 0.293 33 G C -0.482 174.520 174.900 0.171 0.000 1.297 33 G CA 0.047 45.190 45.100 0.072 0.000 0.853 33 G HN 1.960 nan 8.290 nan 0.000 0.535 34 G N -1.496 107.464 108.800 0.266 0.000 2.506 34 G HA2 0.638 4.598 3.960 0.000 0.000 0.292 34 G HA3 0.638 4.598 3.960 0.000 0.000 0.292 34 G C -1.767 173.214 174.900 0.136 0.000 1.425 34 G CA -0.581 44.682 45.100 0.273 0.000 0.788 34 G HN 0.975 nan 8.290 nan 0.000 0.490 35 I N 1.688 122.316 120.570 0.097 0.000 2.418 35 I HA 0.378 4.549 4.170 0.000 0.000 0.287 35 I C 0.799 176.950 176.117 0.056 0.000 1.008 35 I CA -0.826 60.482 61.300 0.014 0.000 1.104 35 I CB 2.069 40.041 38.000 -0.047 0.000 1.264 35 I HN 0.639 nan 8.210 nan 0.000 0.438 36 S N 2.346 118.059 115.700 0.023 0.000 2.600 36 S HA 0.071 4.541 4.470 0.000 0.000 0.265 36 S C 1.385 175.997 174.600 0.021 0.000 1.325 36 S CA 0.128 58.340 58.200 0.019 0.000 1.002 36 S CB 1.176 64.379 63.200 0.006 0.000 0.921 36 S HN 0.816 nan 8.310 nan 0.000 0.554 37 T N -1.809 112.752 114.554 0.011 0.000 2.929 37 T HA -0.000 4.350 4.350 0.000 0.000 0.271 37 T C 1.545 176.249 174.700 0.007 0.000 1.085 37 T CA 0.847 62.950 62.100 0.007 0.000 1.125 37 T CB -0.717 68.150 68.868 -0.003 0.000 0.874 37 T HN 0.922 nan 8.240 nan 0.000 0.494 38 A N 0.658 123.480 122.820 0.003 0.000 2.251 38 A HA 0.607 4.927 4.320 0.000 0.000 0.209 38 A C 1.886 179.468 177.584 -0.003 0.000 1.187 38 A CA 0.408 52.445 52.037 -0.000 0.000 0.823 38 A CB -0.946 18.053 19.000 -0.003 0.000 0.846 38 A HN 1.393 nan 8.150 nan 0.000 0.486 39 G N -0.512 108.287 108.800 -0.001 0.000 2.142 39 G HA2 -0.169 3.791 3.960 0.000 0.000 0.225 39 G HA3 -0.169 3.791 3.960 0.000 0.000 0.225 39 G C -0.349 174.533 174.900 -0.030 0.000 1.015 39 G CA 0.080 45.172 45.100 -0.014 0.000 0.716 39 G HN 0.408 nan 8.290 nan 0.000 0.508 40 E N 0.595 120.780 120.200 -0.024 0.000 2.044 40 E HA 0.564 4.914 4.350 0.000 0.000 0.282 40 E C 0.598 177.171 176.600 -0.046 0.000 1.031 40 E CA 0.414 56.795 56.400 -0.032 0.000 0.824 40 E CB 1.223 30.911 29.700 -0.020 0.000 1.076 40 E HN 0.707 nan 8.360 nan 0.000 0.395 41 A N 3.854 126.627 122.820 -0.079 0.000 2.327 41 A HA 0.417 4.737 4.320 0.000 0.000 0.283 41 A C -0.036 177.505 177.584 -0.073 0.000 1.127 41 A CA -0.362 51.602 52.037 -0.122 0.000 0.810 41 A CB 0.882 19.756 19.000 -0.209 0.000 1.066 41 A HN 0.594 nan 8.150 nan 0.000 0.492 42 Q N 0.706 120.486 119.800 -0.034 0.000 2.345 42 Q HA 0.625 4.965 4.340 0.000 0.000 0.275 42 Q C -2.269 173.752 176.000 0.034 0.000 1.063 42 Q CA -0.694 55.102 55.803 -0.011 0.000 0.819 42 Q CB 2.054 30.790 28.738 -0.004 0.000 1.356 42 Q HN 0.714 nan 8.270 nan 0.000 0.418 43 L N 3.584 124.786 121.223 -0.034 0.000 2.381 43 L HA 0.623 4.963 4.340 0.000 0.000 0.274 43 L C -1.800 175.002 176.870 -0.113 0.000 0.988 43 L CA -0.552 54.245 54.840 -0.071 0.000 0.824 43 L CB 2.158 44.123 42.059 -0.158 0.000 1.263 43 L HN 0.468 nan 8.230 nan 0.000 0.410 44 V N 6.515 126.364 119.914 -0.108 0.000 2.384 44 V HA 0.481 4.601 4.120 0.000 0.000 0.287 44 V C -0.013 175.976 176.094 -0.176 0.000 1.020 44 V CA -0.397 61.826 62.300 -0.129 0.000 0.850 44 V CB 1.438 33.210 31.823 -0.085 0.000 0.987 44 V HN 0.591 nan 8.190 nan 0.000 0.436 45 I N 3.768 124.178 120.570 -0.268 0.000 2.321 45 I HA 0.312 4.482 4.170 0.000 0.000 0.291 45 I C -0.074 175.808 176.117 -0.393 0.000 0.998 45 I CA -0.322 60.737 61.300 -0.401 0.000 1.227 45 I CB 1.399 39.000 38.000 -0.665 0.000 1.368 45 I HN 0.522 nan 8.210 nan 0.000 0.466 46 D N 7.074 127.317 120.400 -0.261 0.000 2.374 46 D HA 0.139 4.780 4.640 0.000 0.000 0.240 46 D C 0.851 177.060 176.300 -0.152 0.000 1.229 46 D CA 0.067 53.976 54.000 -0.153 0.000 0.895 46 D CB 0.910 41.685 40.800 -0.042 0.000 1.046 46 D HN 0.464 nan 8.370 nan 0.000 0.498 47 L N 3.219 124.307 121.223 -0.225 0.000 2.291 47 L HA -0.062 4.278 4.340 0.000 0.000 0.214 47 L C 1.765 178.680 176.870 0.076 0.000 1.120 47 L CA 0.303 55.015 54.840 -0.213 0.000 0.799 47 L CB -0.255 41.564 42.059 -0.401 0.000 0.925 47 L HN 0.385 nan 8.230 nan 0.000 0.446 48 N N -0.009 118.729 118.700 0.064 0.000 2.520 48 N HA -0.106 4.634 4.740 0.000 0.000 0.185 48 N C 1.733 177.318 175.510 0.126 0.000 1.068 48 N CA 1.321 54.429 53.050 0.097 0.000 0.911 48 N CB 0.079 38.599 38.487 0.056 0.000 0.961 48 N HN 0.346 nan 8.380 nan 0.000 0.446 49 S N -0.624 115.177 115.700 0.168 0.000 2.597 49 S HA 0.095 4.565 4.470 0.000 0.000 0.224 49 S C 0.636 175.376 174.600 0.234 0.000 0.955 49 S CA -0.513 57.797 58.200 0.184 0.000 0.933 49 S CB -0.210 63.094 63.200 0.173 0.000 0.788 49 S HN -0.015 nan 8.310 nan 0.000 0.488 50 V N 3.144 123.225 119.914 0.278 0.000 2.617 50 V HA 0.249 4.369 4.120 0.000 0.000 0.304 50 V C -0.317 175.810 176.094 0.056 0.000 1.040 50 V CA 0.288 62.668 62.300 0.134 0.000 1.149 50 V CB 0.376 32.364 31.823 0.276 0.000 0.914 50 V HN 0.671 nan 8.190 nan 0.000 0.487 51 N N 3.836 122.518 118.700 -0.030 0.000 2.576 51 N HA 0.309 5.049 4.740 0.000 0.000 0.269 51 N C 0.148 175.636 175.510 -0.037 0.000 1.058 51 N CA 0.109 53.150 53.050 -0.015 0.000 0.860 51 N CB 1.913 40.401 38.487 0.003 0.000 1.249 51 N HN 0.762 nan 8.380 nan 0.000 0.525 52 T N -0.213 114.330 114.554 -0.018 0.000 3.092 52 T HA 0.336 4.686 4.350 0.000 0.000 0.258 52 T C 1.192 175.925 174.700 0.056 0.000 1.031 52 T CA 0.473 62.604 62.100 0.050 0.000 0.925 52 T CB -0.063 68.745 68.868 -0.100 0.000 1.036 52 T HN 0.629 nan 8.240 nan 0.000 0.544 53 G N 1.737 110.546 108.800 0.016 0.000 2.284 53 G HA2 -0.208 3.752 3.960 0.000 0.000 0.247 53 G HA3 -0.208 3.752 3.960 0.000 0.000 0.247 53 G C 0.002 174.908 174.900 0.009 0.000 1.012 53 G CA 0.153 45.257 45.100 0.008 0.000 0.618 53 G HN 0.656 nan 8.290 nan 0.000 0.521 54 I N 1.320 121.896 120.570 0.011 0.000 2.382 54 I HA 0.274 4.444 4.170 0.000 0.000 0.285 54 I C 0.951 177.074 176.117 0.011 0.000 1.007 54 I CA -0.825 60.481 61.300 0.010 0.000 1.142 54 I CB 1.485 39.492 38.000 0.012 0.000 1.289 54 I HN -0.051 nan 8.210 nan 0.000 0.453 55 D N 3.918 124.326 120.400 0.013 0.000 2.106 55 D HA -0.143 4.497 4.640 0.000 0.000 0.191 55 D C 1.951 178.262 176.300 0.020 0.000 0.997 55 D CA 1.611 55.621 54.000 0.017 0.000 0.834 55 D CB 0.504 41.314 40.800 0.016 0.000 0.956 55 D HN 0.352 nan 8.370 nan 0.000 0.448 56 V N 0.903 120.829 119.914 0.021 0.000 2.407 56 V HA -0.214 3.906 4.120 0.000 0.000 0.248 56 V C 2.624 178.737 176.094 0.031 0.000 1.055 56 V CA 1.781 64.098 62.300 0.028 0.000 1.049 56 V CB -0.488 31.352 31.823 0.029 0.000 0.662 56 V HN 0.156 nan 8.190 nan 0.000 0.455 57 R N 0.388 120.900 120.500 0.019 0.000 2.090 57 R HA -0.136 4.204 4.340 0.000 0.000 0.228 57 R C 2.202 178.505 176.300 0.006 0.000 1.110 57 R CA 1.626 57.732 56.100 0.010 0.000 0.973 57 R CB -0.265 30.027 30.300 -0.013 0.000 0.869 57 R HN 0.512 nan 8.270 nan 0.000 0.440 58 N N 0.277 118.983 118.700 0.010 0.000 2.061 58 N HA -0.150 4.590 4.740 0.000 0.000 0.193 58 N C 1.722 177.257 175.510 0.041 0.000 1.030 58 N CA 1.762 54.830 53.050 0.030 0.000 0.856 58 N CB -0.871 37.637 38.487 0.035 0.000 1.023 58 N HN 0.441 nan 8.380 nan 0.000 0.424 59 G N 1.510 110.327 108.800 0.027 0.000 2.418 59 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 59 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 59 G C 0.991 175.875 174.900 -0.028 0.000 1.158 59 G CA 0.371 45.474 45.100 0.005 0.000 0.771 59 G HN 0.264 nan 8.290 nan 0.000 0.545 63 D N 0.134 120.420 120.400 -0.190 0.000 2.183 63 D HA 0.001 4.641 4.640 0.000 0.000 0.205 63 D C 1.171 177.218 176.300 -0.421 0.000 0.962 63 D CA 1.419 55.169 54.000 -0.417 0.000 0.849 63 D CB 0.166 40.475 40.800 -0.819 0.000 0.978 63 D HN 0.221 nan 8.370 nan 0.000 0.488 64 Y N -0.347 119.966 120.300 0.022 0.000 2.535 64 Y HA 0.227 4.777 4.550 0.000 0.000 0.266 64 Y C 1.725 177.592 175.900 -0.055 0.000 1.088 64 Y CA -0.252 57.846 58.100 -0.003 0.000 1.285 64 Y CB -0.103 38.346 38.460 -0.020 0.000 1.166 64 Y HN -0.115 nan 8.280 nan 0.000 0.525 65 L N -1.459 119.740 121.223 -0.039 0.000 2.208 65 L HA 0.144 4.484 4.340 0.000 0.000 0.196 65 L C 1.550 178.255 176.870 -0.275 0.000 1.130 65 L CA 1.599 56.271 54.840 -0.280 0.000 0.791 65 L CB -0.815 40.893 42.059 -0.585 0.000 0.969 65 L HN -0.013 nan 8.230 nan 0.000 0.468 66 F N 0.717 120.682 119.950 0.024 0.000 2.456 66 F HA 0.113 4.640 4.527 0.000 0.000 0.298 66 F C 0.780 176.754 175.800 0.289 0.000 1.104 66 F CA 0.328 58.386 58.000 0.096 0.000 1.435 66 F CB -0.607 38.450 39.000 0.095 0.000 1.078 66 F HN 0.210 nan 8.300 nan 0.000 0.546 67 E N -0.071 120.339 120.200 0.349 0.000 2.246 67 E HA -0.238 4.113 4.350 0.000 0.000 0.211 67 E C 1.097 177.845 176.600 0.245 0.000 1.278 67 E CA 0.461 57.031 56.400 0.284 0.000 0.694 67 E CB -1.894 28.042 29.700 0.393 0.000 1.166 67 E HN 0.536 nan 8.360 nan 0.000 0.370 68 T N -2.940 111.729 114.554 0.191 0.000 2.962 68 T HA 0.014 4.364 4.350 0.000 0.000 0.270 68 T C 1.910 176.635 174.700 0.043 0.000 1.088 68 T CA 0.808 62.993 62.100 0.142 0.000 1.127 68 T CB 0.069 69.009 68.868 0.120 0.000 0.883 68 T HN 0.436 nan 8.240 nan 0.000 0.493 69 A N 1.374 124.198 122.820 0.007 0.000 2.024 69 A HA -0.034 4.286 4.320 0.000 0.000 0.220 69 A C 2.485 180.009 177.584 -0.099 0.000 1.164 69 A CA 1.995 54.010 52.037 -0.037 0.000 0.643 69 A CB -1.050 17.928 19.000 -0.038 0.000 0.806 69 A HN 0.584 nan 8.150 nan 0.000 0.451 70 T N -2.397 112.048 114.554 -0.182 0.000 3.046 70 T HA 0.181 4.531 4.350 0.000 0.000 0.242 70 T C -0.323 174.075 174.700 -0.503 0.000 1.018 70 T CA 0.589 62.427 62.100 -0.438 0.000 1.131 70 T CB -0.049 68.365 68.868 -0.756 0.000 0.904 70 T HN 0.383 nan 8.240 nan 0.000 0.459 71 Y N 1.962 122.280 120.300 0.030 0.000 2.805 71 Y HA 0.409 4.959 4.550 0.000 0.000 0.339 71 Y C 1.409 177.314 175.900 0.008 0.000 1.012 71 Y CA -1.400 56.714 58.100 0.023 0.000 1.262 71 Y CB 0.515 39.016 38.460 0.069 0.000 1.100 71 Y HN 0.095 nan 8.280 nan 0.000 0.559 72 S N 0.126 115.871 115.700 0.076 0.000 2.414 72 S HA 0.068 4.539 4.470 0.000 0.000 0.227 72 S C 0.598 175.179 174.600 -0.032 0.000 1.022 72 S CA 0.711 58.924 58.200 0.022 0.000 0.958 72 S CB -0.347 62.853 63.200 -0.001 0.000 0.797 72 S HN 0.327 nan 8.310 nan 0.000 0.493 73 V N -2.127 117.762 119.914 -0.042 0.000 3.040 73 V HA 0.956 5.076 4.120 0.000 0.000 0.312 73 V C -0.558 175.450 176.094 -0.144 0.000 1.115 73 V CA -1.059 61.166 62.300 -0.124 0.000 0.998 73 V CB 1.303 33.066 31.823 -0.100 0.000 1.042 73 V HN 0.432 nan 8.190 nan 0.000 0.433 74 A N 1.673 124.341 122.820 -0.253 0.000 2.337 74 A HA 0.905 5.225 4.320 0.000 0.000 0.329 74 A C -0.049 177.408 177.584 -0.212 0.000 1.146 74 A CA -0.567 51.324 52.037 -0.242 0.000 0.800 74 A CB 1.519 20.303 19.000 -0.360 0.000 1.220 74 A HN 1.070 nan 8.150 nan 0.000 0.472 75 T N 1.580 116.043 114.554 -0.150 0.000 2.841 75 T HA 0.516 4.866 4.350 0.000 0.000 0.285 75 T C -0.726 173.910 174.700 -0.106 0.000 0.991 75 T CA -0.336 61.693 62.100 -0.118 0.000 0.966 75 T CB 1.298 70.122 68.868 -0.073 0.000 0.962 75 T HN 0.458 nan 8.240 nan 0.000 0.438 76 V N 4.024 123.868 119.914 -0.116 0.000 2.398 76 V HA 0.735 4.855 4.120 0.000 0.000 0.286 76 V C 0.421 176.470 176.094 -0.075 0.000 1.026 76 V CA -0.723 61.517 62.300 -0.101 0.000 0.868 76 V CB 1.553 33.288 31.823 -0.146 0.000 0.982 76 V HN 1.095 nan 8.190 nan 0.000 0.443 77 T N 1.794 116.317 114.554 -0.052 0.000 2.861 77 T HA 0.850 5.200 4.350 0.000 0.000 0.287 77 T C -1.018 173.658 174.700 -0.039 0.000 1.003 77 T CA -0.696 61.379 62.100 -0.043 0.000 0.977 77 T CB 1.757 70.607 68.868 -0.030 0.000 0.996 77 T HN 0.430 nan 8.240 nan 0.000 0.448 78 V N 2.821 122.707 119.914 -0.047 0.000 2.711 78 V HA 0.579 4.699 4.120 0.000 0.000 0.304 78 V C -2.664 173.401 176.094 -0.048 0.000 1.097 78 V CA -2.025 60.249 62.300 -0.043 0.000 0.906 78 V CB 2.091 33.883 31.823 -0.052 0.000 1.015 78 V HN 0.865 nan 8.190 nan 0.000 0.427 79 P HA 0.437 nan 4.420 nan 0.000 0.279 79 P C -0.948 176.325 177.300 -0.044 0.000 1.239 79 P CA -0.143 62.935 63.100 -0.036 0.000 0.789 79 P CB 2.057 33.743 31.700 -0.023 0.000 0.933 80 V N 2.429 122.313 119.914 -0.050 0.000 2.789 80 V HA 0.196 4.316 4.120 0.000 0.000 0.311 80 V C -0.358 175.712 176.094 -0.041 0.000 1.073 80 V CA -0.538 61.726 62.300 -0.059 0.000 0.921 80 V CB 2.245 34.007 31.823 -0.101 0.000 1.009 80 V HN 0.499 nan 8.190 nan 0.000 0.426 81 D N 3.716 124.095 120.400 -0.035 0.000 2.402 81 D HA 0.195 4.835 4.640 0.000 0.000 0.235 81 D C 0.979 177.269 176.300 -0.015 0.000 1.226 81 D CA 0.186 54.173 54.000 -0.020 0.000 0.918 81 D CB 0.886 41.676 40.800 -0.017 0.000 1.043 81 D HN 0.456 nan 8.370 nan 0.000 0.506 82 L N 2.996 124.219 121.223 -0.000 0.000 2.141 82 L HA -0.126 4.214 4.340 0.000 0.000 0.209 82 L C 2.311 179.203 176.870 0.037 0.000 1.094 82 L CA 0.988 55.845 54.840 0.028 0.000 0.763 82 L CB -0.205 41.883 42.059 0.050 0.000 0.908 82 L HN 0.449 nan 8.230 nan 0.000 0.437 83 A N 0.120 122.953 122.820 0.021 0.000 1.883 83 A HA -0.223 4.097 4.320 0.000 0.000 0.217 83 A C 2.523 180.118 177.584 0.018 0.000 1.186 83 A CA 1.802 53.852 52.037 0.020 0.000 0.624 83 A CB -0.692 18.315 19.000 0.012 0.000 0.822 83 A HN 0.418 nan 8.150 nan 0.000 0.444 84 A N -0.628 122.196 122.820 0.007 0.000 1.908 84 A HA -0.030 4.290 4.320 0.000 0.000 0.218 84 A C 2.246 179.832 177.584 0.003 0.000 1.181 84 A CA 1.913 53.950 52.037 0.002 0.000 0.627 84 A CB -0.950 18.045 19.000 -0.008 0.000 0.818 84 A HN 0.415 nan 8.150 nan 0.000 0.445 85 V N -0.229 119.685 119.914 0.000 0.000 2.307 85 V HA -0.227 3.893 4.120 0.000 0.000 0.245 85 V C 3.056 179.182 176.094 0.053 0.000 1.045 85 V CA 1.875 64.174 62.300 -0.001 0.000 1.024 85 V CB -1.250 30.546 31.823 -0.044 0.000 0.651 85 V HN 0.616 nan 8.190 nan 0.000 0.449 86 A N 0.563 123.430 122.820 0.078 0.000 1.940 86 A HA -0.117 4.203 4.320 0.000 0.000 0.219 86 A C 2.307 179.924 177.584 0.055 0.000 1.176 86 A CA 1.921 54.010 52.037 0.085 0.000 0.631 86 A CB -1.045 17.994 19.000 0.065 0.000 0.814 86 A HN 0.565 nan 8.150 nan 0.000 0.446 87 G N -1.261 107.561 108.800 0.037 0.000 2.650 87 G HA2 0.240 4.200 3.960 0.000 0.000 0.214 87 G HA3 0.240 4.200 3.960 0.000 0.000 0.214 87 G C 0.514 175.429 174.900 0.025 0.000 1.136 87 G CA 0.119 45.235 45.100 0.026 0.000 0.789 87 G HN 0.417 nan 8.290 nan 0.000 0.536 88 L N 2.108 123.348 121.223 0.027 0.000 2.477 88 L HA 0.566 4.906 4.340 0.000 0.000 0.272 88 L C 0.775 177.663 176.870 0.031 0.000 1.157 88 L CA -0.782 54.072 54.840 0.023 0.000 0.889 88 L CB 0.231 42.301 42.059 0.017 0.000 1.158 88 L HN 0.125 nan 8.230 nan 0.000 0.473 89 A N 4.780 127.615 122.820 0.025 0.000 2.386 89 A HA 0.399 4.719 4.320 0.000 0.000 0.248 89 A C -0.014 177.590 177.584 0.032 0.000 1.082 89 A CA -0.548 51.506 52.037 0.028 0.000 0.789 89 A CB 0.167 19.180 19.000 0.021 0.000 1.025 89 A HN 0.581 nan 8.150 nan 0.000 0.490 90 V N 1.925 121.860 119.914 0.036 0.000 2.557 90 V HA 0.369 4.489 4.120 0.000 0.000 0.301 90 V C 1.621 177.735 176.094 0.034 0.000 1.026 90 V CA 1.940 64.264 62.300 0.040 0.000 1.137 90 V CB -0.148 31.699 31.823 0.040 0.000 0.917 90 V HN 1.916 nan 8.190 nan 0.000 0.484 91 G N 3.671 112.494 108.800 0.038 0.000 2.232 91 G HA2 -0.219 3.741 3.960 0.000 0.000 0.226 91 G HA3 -0.219 3.741 3.960 0.000 0.000 0.226 91 G C 0.218 175.135 174.900 0.027 0.000 0.996 91 G CA 0.235 45.355 45.100 0.033 0.000 0.626 91 G HN 0.781 nan 8.290 nan 0.000 0.509 92 E N 1.460 121.674 120.200 0.024 0.000 2.266 92 E HA 0.490 4.840 4.350 0.000 0.000 0.277 92 E C -0.186 176.422 176.600 0.013 0.000 1.018 92 E CA -0.280 56.131 56.400 0.017 0.000 0.840 92 E CB 0.773 30.483 29.700 0.016 0.000 1.082 92 E HN 0.361 nan 8.360 nan 0.000 0.395 96 V N 1.061 120.965 119.914 -0.017 0.000 2.444 96 V HA 0.389 4.509 4.120 0.000 0.000 0.294 96 V C -0.829 175.260 176.094 -0.009 0.000 1.022 96 V CA -0.618 61.672 62.300 -0.017 0.000 0.850 96 V CB 1.984 33.791 31.823 -0.028 0.000 0.992 96 V HN 0.557 nan 8.190 nan 0.000 0.426 97 D N 3.871 124.266 120.400 -0.007 0.000 2.312 97 D HA 0.444 5.084 4.640 0.000 0.000 0.252 97 D C -0.005 176.294 176.300 -0.002 0.000 1.150 97 D CA 0.223 54.221 54.000 -0.002 0.000 0.870 97 D CB 1.935 42.734 40.800 -0.002 0.000 1.153 97 D HN 0.509 nan 8.370 nan 0.000 0.457 98 V N -0.412 119.505 119.914 0.006 0.000 2.864 98 V HA 0.727 4.847 4.120 0.000 0.000 0.314 98 V C -0.301 175.799 176.094 0.011 0.000 1.073 98 V CA -0.819 61.483 62.300 0.004 0.000 0.956 98 V CB 2.245 34.072 31.823 0.007 0.000 1.023 98 V HN 0.357 nan 8.190 nan 0.000 0.435 99 S N 2.505 118.208 115.700 0.006 0.000 2.594 99 S HA 0.812 5.282 4.470 0.000 0.000 0.322 99 S C -0.151 174.454 174.600 0.008 0.000 1.085 99 S CA 0.154 58.361 58.200 0.011 0.000 1.116 99 S CB 0.196 63.400 63.200 0.007 0.000 0.979 99 S HN 1.769 nan 8.310 nan 0.000 0.465 100 A N 3.584 126.413 122.820 0.016 0.000 2.312 100 A HA 0.759 5.079 4.320 0.000 0.000 0.326 100 A C 0.372 177.966 177.584 0.017 0.000 1.172 100 A CA -0.686 51.355 52.037 0.007 0.000 0.821 100 A CB 0.763 19.765 19.000 0.003 0.000 1.166 100 A HN 0.857 nan 8.150 nan 0.000 0.493 101 T N 0.122 114.680 114.554 0.007 0.000 2.799 101 T HA 0.518 4.868 4.350 0.000 0.000 0.286 101 T C -0.542 174.168 174.700 0.016 0.000 0.973 101 T CA -0.453 61.660 62.100 0.022 0.000 1.035 101 T CB 0.749 69.625 68.868 0.013 0.000 0.932 101 T HN 0.811 nan 8.240 nan 0.000 0.469 102 L N 3.119 124.375 121.223 0.055 0.000 2.298 102 L HA 0.557 4.897 4.340 0.000 0.000 0.284 102 L C -0.776 176.131 176.870 0.061 0.000 1.013 102 L CA -0.444 54.404 54.840 0.015 0.000 0.824 102 L CB 1.204 43.252 42.059 -0.019 0.000 1.221 102 L HN 0.788 nan 8.230 nan 0.000 0.418 103 D N 5.140 125.535 120.400 -0.008 0.000 2.428 103 D HA 0.399 5.039 4.640 0.000 0.000 0.221 103 D C -1.434 174.833 176.300 -0.054 0.000 1.123 103 D CA -0.078 53.926 54.000 0.008 0.000 0.869 103 D CB 0.642 41.439 40.800 -0.005 0.000 1.032 103 D HN 0.466 nan 8.370 nan 0.000 0.506 104 L N 4.745 125.952 121.223 -0.026 0.000 2.438 104 L HA 0.354 4.694 4.340 0.000 0.000 0.270 104 L C -0.152 176.711 176.870 -0.013 0.000 0.972 104 L CA -0.441 54.328 54.840 -0.118 0.000 0.831 104 L CB 1.267 43.083 42.059 -0.405 0.000 1.273 104 L HN 0.703 nan 8.230 nan 0.000 0.405 105 H N 4.505 123.384 119.070 -0.318 0.000 2.741 105 H HA -0.198 4.359 4.556 0.000 0.000 0.305 105 H C 1.018 175.844 175.328 -0.836 0.000 1.169 105 H CA 1.172 56.804 56.048 -0.692 0.000 1.144 105 H CB -0.446 29.166 29.762 -0.250 0.000 1.397 105 H HN 1.364 nan 8.280 nan 0.000 0.409 106 G N -0.551 107.828 108.800 -0.701 0.000 2.153 106 G HA2 -0.278 3.682 3.960 0.000 0.000 0.252 106 G HA3 -0.278 3.682 3.960 0.000 0.000 0.252 106 G C 0.055 174.895 174.900 -0.100 0.000 0.994 106 G CA 0.380 45.315 45.100 -0.275 0.000 0.698 106 G HN 0.574 nan 8.290 nan 0.000 0.521 107 V N 1.446 121.343 119.914 -0.028 0.000 2.483 107 V HA 0.548 4.668 4.120 0.000 0.000 0.297 107 V C -2.076 174.084 176.094 0.110 0.000 1.027 107 V CA -1.816 60.505 62.300 0.035 0.000 0.855 107 V CB 2.391 34.230 31.823 0.026 0.000 0.995 107 V HN 0.150 nan 8.190 nan 0.000 0.424 108 P HA 0.353 nan 4.420 nan 0.000 0.282 108 P C 0.001 177.333 177.300 0.054 0.000 1.274 108 P CA 0.321 63.465 63.100 0.074 0.000 0.770 108 P CB 1.422 33.140 31.700 0.029 0.000 0.867 109 G N 1.933 110.837 108.800 0.173 0.000 2.489 109 G HA2 0.551 4.511 3.960 0.000 0.000 0.327 109 G HA3 0.551 4.511 3.960 0.000 0.000 0.327 109 G C -1.251 173.712 174.900 0.106 0.000 1.189 109 G CA -0.672 44.481 45.100 0.088 0.000 0.962 109 G HN 0.339 nan 8.290 nan 0.000 0.486 110 V N 1.099 121.049 119.914 0.060 0.000 2.459 110 V HA 0.453 4.573 4.120 0.000 0.000 0.295 110 V C -0.300 175.835 176.094 0.069 0.000 1.029 110 V CA -0.494 61.838 62.300 0.052 0.000 0.874 110 V CB 1.471 33.307 31.823 0.023 0.000 0.985 110 V HN 0.557 nan 8.190 nan 0.000 0.438 111 I N 3.990 124.602 120.570 0.069 0.000 2.420 111 I HA 0.368 4.538 4.170 0.000 0.000 0.282 111 I C -0.867 175.282 176.117 0.053 0.000 1.019 111 I CA -0.468 60.876 61.300 0.074 0.000 1.130 111 I CB 1.558 39.613 38.000 0.091 0.000 1.262 111 I HN 0.482 nan 8.210 nan 0.000 0.454 112 D N 5.025 125.452 120.400 0.044 0.000 2.411 112 D HA 0.344 4.984 4.640 0.000 0.000 0.225 112 D C 0.016 176.337 176.300 0.035 0.000 1.156 112 D CA 0.336 54.355 54.000 0.032 0.000 0.874 112 D CB 1.785 42.599 40.800 0.023 0.000 1.034 112 D HN 0.393 nan 8.370 nan 0.000 0.502 113 T N 1.092 115.668 114.554 0.036 0.000 2.754 113 T HA 0.342 4.692 4.350 0.000 0.000 0.296 113 T C -1.557 173.158 174.700 0.025 0.000 1.205 113 T CA -0.573 61.548 62.100 0.035 0.000 1.009 113 T CB 1.842 70.742 68.868 0.053 0.000 1.368 113 T HN 0.242 nan 8.240 nan 0.000 0.509 114 Q N 1.633 121.442 119.800 0.016 0.000 2.316 114 Q HA 0.703 5.043 4.340 0.000 0.000 0.264 114 Q C -1.426 174.575 176.000 0.002 0.000 0.987 114 Q CA -0.659 55.147 55.803 0.005 0.000 0.852 114 Q CB 1.057 29.792 28.738 -0.005 0.000 1.287 114 Q HN 0.546 nan 8.270 nan 0.000 0.448 115 L N 2.772 123.999 121.223 0.006 0.000 2.334 115 L HA 0.519 4.859 4.340 0.000 0.000 0.273 115 L C -0.133 176.726 176.870 -0.017 0.000 1.013 115 L CA -1.006 53.839 54.840 0.008 0.000 0.816 115 L CB 1.744 43.833 42.059 0.050 0.000 1.278 115 L HN 0.627 nan 8.230 nan 0.000 0.431 116 N N 1.446 120.125 118.700 -0.034 0.000 2.426 116 N HA 0.401 5.141 4.740 0.000 0.000 0.275 116 N C -1.497 173.989 175.510 -0.039 0.000 1.019 116 N CA -0.240 52.786 53.050 -0.039 0.000 0.941 116 N CB 1.898 40.354 38.487 -0.051 0.000 1.123 116 N HN 0.259 nan 8.380 nan 0.000 0.486 117 V N 3.489 123.380 119.914 -0.038 0.000 2.487 117 V HA 0.360 4.480 4.120 0.000 0.000 0.298 117 V C -0.238 175.838 176.094 -0.031 0.000 1.028 117 V CA -0.740 61.532 62.300 -0.046 0.000 0.860 117 V CB 1.536 33.321 31.823 -0.064 0.000 0.991 117 V HN 0.654 nan 8.190 nan 0.000 0.427 118 Q N 3.850 123.637 119.800 -0.022 0.000 2.337 118 Q HA 0.547 4.887 4.340 0.000 0.000 0.270 118 Q C -0.622 175.393 176.000 0.025 0.000 1.043 118 Q CA -0.841 54.964 55.803 0.005 0.000 0.794 118 Q CB 2.258 31.005 28.738 0.015 0.000 1.281 118 Q HN 0.762 nan 8.270 nan 0.000 0.446 119 R N 4.383 124.904 120.500 0.034 0.000 2.265 119 R HA 0.262 4.602 4.340 0.000 0.000 0.314 119 R C 0.109 176.454 176.300 0.074 0.000 1.053 119 R CA 0.054 56.189 56.100 0.058 0.000 0.931 119 R CB 0.490 30.823 30.300 0.056 0.000 1.024 119 R HN 0.805 nan 8.270 nan 0.000 0.457 120 L N 2.182 123.465 121.223 0.101 0.000 2.470 120 L HA 0.182 4.522 4.340 0.000 0.000 0.219 120 L C 0.574 177.492 176.870 0.081 0.000 1.071 120 L CA 0.173 55.073 54.840 0.100 0.000 0.850 120 L CB 0.229 42.372 42.059 0.141 0.000 1.040 120 L HN 0.741 nan 8.230 nan 0.000 0.475 121 S N -2.174 113.579 115.700 0.087 0.000 2.672 121 S HA 0.535 5.005 4.470 0.000 0.000 0.271 121 S C 0.489 175.138 174.600 0.081 0.000 1.171 121 S CA -0.123 58.120 58.200 0.072 0.000 0.817 121 S CB 1.503 64.742 63.200 0.065 0.000 1.150 121 S HN -0.058 nan 8.310 nan 0.000 0.478 122 A N 0.732 123.591 122.820 0.064 0.000 2.024 122 A HA 0.073 4.393 4.320 0.000 0.000 0.220 122 A C 1.885 179.519 177.584 0.084 0.000 1.164 122 A CA 2.295 54.370 52.037 0.063 0.000 0.643 122 A CB -1.383 17.641 19.000 0.040 0.000 0.806 122 A HN 1.566 nan 8.150 nan 0.000 0.451 123 T N -4.681 109.931 114.554 0.097 0.000 3.040 123 T HA 0.367 4.718 4.350 0.000 0.000 0.266 123 T C 0.470 175.306 174.700 0.228 0.000 1.005 123 T CA -0.236 61.935 62.100 0.119 0.000 0.906 123 T CB 0.053 68.957 68.868 0.061 0.000 1.082 123 T HN 0.327 nan 8.240 nan 0.000 0.531 124 R N 1.404 122.032 120.500 0.213 0.000 2.561 124 R HA 0.719 5.059 4.340 0.000 0.000 0.297 124 R C -0.851 175.573 176.300 0.208 0.000 0.969 124 R CA -0.962 55.279 56.100 0.236 0.000 0.879 124 R CB 1.300 31.705 30.300 0.176 0.000 1.178 124 R HN 0.521 nan 8.270 nan 0.000 0.445 128 Q N 2.729 122.514 119.800 -0.025 0.000 2.501 128 Q HA 0.557 4.897 4.340 0.000 0.000 0.288 128 Q C -1.176 174.644 176.000 -0.300 0.000 1.051 128 Q CA -1.048 54.649 55.803 -0.178 0.000 0.788 128 Q CB 2.473 31.069 28.738 -0.237 0.000 1.469 128 Q HN 0.740 nan 8.270 nan 0.000 0.416 129 N N 1.168 119.407 118.700 -0.768 0.000 2.475 129 N HA -0.073 4.667 4.740 0.000 0.000 0.267 129 N C 0.302 175.658 175.510 -0.257 0.000 1.169 129 N CA 0.076 52.815 53.050 -0.519 0.000 0.947 129 N CB 1.652 39.730 38.487 -0.682 0.000 1.061 129 N HN 0.806 nan 8.380 nan 0.000 0.466 130 Q N 2.404 122.121 119.800 -0.138 0.000 2.167 130 Q HA -0.075 4.265 4.340 0.000 0.000 0.202 130 Q C -0.063 175.892 176.000 -0.076 0.000 0.970 130 Q CA 0.980 56.731 55.803 -0.087 0.000 0.855 130 Q CB 0.129 28.836 28.738 -0.051 0.000 0.911 130 Q HN 0.809 nan 8.270 nan 0.000 0.438 131 S N -1.424 114.230 115.700 -0.076 0.000 2.632 131 S HA 0.720 5.191 4.470 0.000 0.000 0.289 131 S C -2.838 171.727 174.600 -0.059 0.000 1.115 131 S CA -1.805 56.363 58.200 -0.053 0.000 0.889 131 S CB 1.421 64.604 63.200 -0.028 0.000 1.116 131 S HN -0.069 nan 8.310 nan 0.000 0.486 132 P HA 0.203 nan 4.420 nan 0.000 0.261 132 P C -1.148 176.149 177.300 -0.004 0.000 1.173 132 P CA 0.021 63.109 63.100 -0.020 0.000 0.760 132 P CB 0.141 31.840 31.700 -0.002 0.000 0.783 133 L N 5.157 126.385 121.223 0.009 0.000 2.362 133 L HA 0.515 4.855 4.340 0.000 0.000 0.275 133 L C -1.339 175.575 176.870 0.074 0.000 0.998 133 L CA -0.387 54.478 54.840 0.042 0.000 0.820 133 L CB 1.207 43.296 42.059 0.050 0.000 1.270 133 L HN 0.200 nan 8.230 nan 0.000 0.415 134 L N 5.490 126.762 121.223 0.081 0.000 2.365 134 L HA 0.576 4.917 4.340 0.000 0.000 0.273 134 L C -0.888 176.050 176.870 0.113 0.000 1.000 134 L CA -0.737 54.159 54.840 0.094 0.000 0.819 134 L CB 2.080 44.184 42.059 0.076 0.000 1.284 134 L HN 0.423 nan 8.230 nan 0.000 0.418 135 I N 2.542 123.188 120.570 0.127 0.000 2.404 135 I HA 0.318 4.488 4.170 0.000 0.000 0.293 135 I C -0.108 176.098 176.117 0.149 0.000 0.992 135 I CA -0.705 60.689 61.300 0.156 0.000 1.149 135 I CB 1.831 39.901 38.000 0.118 0.000 1.315 135 I HN 0.538 nan 8.210 nan 0.000 0.446 136 K N 4.636 125.135 120.400 0.166 0.000 2.253 136 K HA 0.464 4.784 4.320 0.000 0.000 0.277 136 K C 0.972 177.660 176.600 0.148 0.000 1.053 136 K CA -0.321 56.037 56.287 0.118 0.000 0.892 136 K CB 1.736 34.279 32.500 0.072 0.000 1.102 136 K HN 0.692 nan 8.250 nan 0.000 0.469 137 A N 3.252 126.139 122.820 0.111 0.000 1.948 137 A HA -0.250 4.070 4.320 0.000 0.000 0.220 137 A C 2.182 179.822 177.584 0.094 0.000 1.177 137 A CA 2.247 54.348 52.037 0.106 0.000 0.636 137 A CB -0.619 18.406 19.000 0.042 0.000 0.815 137 A HN 0.843 nan 8.150 nan 0.000 0.449 138 A N -0.017 122.832 122.820 0.049 0.000 1.978 138 A HA -0.209 4.111 4.320 0.000 0.000 0.220 138 A C 1.650 179.215 177.584 -0.032 0.000 1.170 138 A CA 1.897 53.943 52.037 0.013 0.000 0.636 138 A CB -0.583 18.417 19.000 0.001 0.000 0.810 138 A HN 0.471 nan 8.150 nan 0.000 0.448 139 D N -1.832 118.523 120.400 -0.076 0.000 2.309 139 D HA -0.089 4.551 4.640 0.000 0.000 0.212 139 D C 0.176 176.108 176.300 -0.613 0.000 0.968 139 D CA 1.112 54.914 54.000 -0.329 0.000 0.882 139 D CB -0.166 40.397 40.800 -0.395 0.000 0.918 139 D HN 0.689 nan 8.370 nan 0.000 0.503 140 Y N -0.502 119.810 120.300 0.020 0.000 2.706 140 Y HA 0.212 4.762 4.550 0.000 0.000 0.255 140 Y C 0.431 176.392 175.900 0.102 0.000 1.163 140 Y CA -0.475 57.648 58.100 0.038 0.000 1.174 140 Y CB 0.121 38.598 38.460 0.028 0.000 1.200 140 Y HN -0.276 nan 8.280 nan 0.000 0.544 141 S N 0.826 116.610 115.700 0.139 0.000 3.614 141 S HA -0.212 4.258 4.470 0.000 0.000 0.360 141 S C 0.695 175.363 174.600 0.114 0.000 1.023 141 S CA 0.765 59.058 58.200 0.155 0.000 1.114 141 S CB -1.573 61.751 63.200 0.207 0.000 0.907 141 S HN 0.576 nan 8.310 nan 0.000 0.470 142 L N -0.421 120.807 121.223 0.008 0.000 2.693 142 L HA 0.200 4.540 4.340 0.000 0.000 0.235 142 L C 2.075 178.897 176.870 -0.080 0.000 1.127 142 L CA 0.018 54.772 54.840 -0.143 0.000 0.914 142 L CB -0.006 41.964 42.059 -0.148 0.000 1.193 142 L HN 0.311 nan 8.230 nan 0.000 0.502 143 E N 0.948 121.136 120.200 -0.020 0.000 2.110 143 E HA -0.210 4.141 4.350 0.000 0.000 0.193 143 E C 2.267 178.856 176.600 -0.019 0.000 0.988 143 E CA 1.286 57.678 56.400 -0.013 0.000 0.804 143 E CB 0.044 29.746 29.700 0.003 0.000 0.745 143 E HN 0.521 nan 8.360 nan 0.000 0.458 144 A N 0.989 123.804 122.820 -0.008 0.000 1.898 144 A HA -0.093 4.227 4.320 0.000 0.000 0.216 144 A C 2.402 179.977 177.584 -0.015 0.000 1.181 144 A CA 1.639 53.676 52.037 0.001 0.000 0.620 144 A CB -1.042 17.976 19.000 0.031 0.000 0.819 144 A HN 0.370 nan 8.150 nan 0.000 0.442 145 G N 0.112 108.888 108.800 -0.040 0.000 2.418 145 G HA2 -0.207 3.754 3.960 0.000 0.000 0.217 145 G HA3 -0.207 3.754 3.960 0.000 0.000 0.217 145 G C 1.517 176.376 174.900 -0.069 0.000 1.158 145 G CA 1.159 46.223 45.100 -0.060 0.000 0.771 145 G HN 0.479 nan 8.290 nan 0.000 0.545 146 I N 0.462 120.986 120.570 -0.077 0.000 2.226 146 I HA -0.138 4.032 4.170 0.000 0.000 0.245 146 I C 2.658 178.753 176.117 -0.038 0.000 1.100 146 I CA 1.489 62.755 61.300 -0.057 0.000 1.374 146 I CB -0.122 37.853 38.000 -0.040 0.000 1.057 146 I HN 0.196 nan 8.210 nan 0.000 0.413 147 E N 0.816 120.997 120.200 -0.032 0.000 2.110 147 E HA -0.183 4.167 4.350 0.000 0.000 0.193 147 E C 2.033 178.607 176.600 -0.043 0.000 0.988 147 E CA 1.840 58.223 56.400 -0.030 0.000 0.804 147 E CB -0.196 29.491 29.700 -0.022 0.000 0.745 147 E HN 0.312 nan 8.360 nan 0.000 0.458 148 T N 0.784 115.307 114.554 -0.052 0.000 2.746 148 T HA -0.105 4.245 4.350 0.000 0.000 0.267 148 T C 1.767 176.410 174.700 -0.095 0.000 1.039 148 T CA 1.404 63.449 62.100 -0.092 0.000 1.142 148 T CB -0.226 68.580 68.868 -0.104 0.000 0.866 148 T HN 0.142 nan 8.240 nan 0.000 0.444 149 L N 0.413 121.604 121.223 -0.053 0.000 2.056 149 L HA -0.029 4.312 4.340 0.000 0.000 0.207 149 L C 2.838 179.689 176.870 -0.033 0.000 1.078 149 L CA 1.229 56.049 54.840 -0.033 0.000 0.749 149 L CB -0.544 41.501 42.059 -0.024 0.000 0.901 149 L HN 0.147 nan 8.230 nan 0.000 0.433 150 R N 0.512 120.993 120.500 -0.031 0.000 2.096 150 R HA -0.185 4.155 4.340 0.000 0.000 0.240 150 R C 2.063 178.345 176.300 -0.030 0.000 1.139 150 R CA 1.924 58.010 56.100 -0.024 0.000 0.952 150 R CB -0.116 30.172 30.300 -0.021 0.000 0.854 150 R HN 0.419 nan 8.270 nan 0.000 0.436 151 N N 0.364 119.038 118.700 -0.043 0.000 2.300 151 N HA -0.083 4.658 4.740 0.000 0.000 0.179 151 N C 1.834 177.312 175.510 -0.053 0.000 1.016 151 N CA 0.804 53.826 53.050 -0.046 0.000 0.876 151 N CB -0.014 38.441 38.487 -0.053 0.000 0.979 151 N HN 0.280 nan 8.380 nan 0.000 0.432 152 L N 0.551 121.732 121.223 -0.069 0.000 2.141 152 L HA -0.016 4.324 4.340 0.000 0.000 0.209 152 L C 1.956 178.807 176.870 -0.032 0.000 1.094 152 L CA 0.789 55.590 54.840 -0.066 0.000 0.763 152 L CB -0.272 41.733 42.059 -0.089 0.000 0.908 152 L HN 0.086 nan 8.230 nan 0.000 0.437 153 A N -1.579 121.227 122.820 -0.024 0.000 2.251 153 A HA 0.061 4.381 4.320 0.000 0.000 0.209 153 A C 1.301 178.878 177.584 -0.011 0.000 1.187 153 A CA 0.350 52.380 52.037 -0.011 0.000 0.823 153 A CB -0.038 18.959 19.000 -0.005 0.000 0.846 153 A HN 0.305 nan 8.150 nan 0.000 0.486 154 S N -1.245 114.445 115.700 -0.017 0.000 3.614 154 S HA -0.148 4.322 4.470 0.000 0.000 0.360 154 S C 0.130 174.724 174.600 -0.010 0.000 1.023 154 S CA 0.810 59.001 58.200 -0.014 0.000 1.114 154 S CB -1.885 61.308 63.200 -0.011 0.000 0.907 154 S HN 0.548 nan 8.310 nan 0.000 0.470 155 L N 1.207 122.423 121.223 -0.010 0.000 2.399 155 L HA 0.396 4.736 4.340 0.000 0.000 0.265 155 L C 1.716 178.581 176.870 -0.009 0.000 1.089 155 L CA -0.697 54.139 54.840 -0.007 0.000 0.802 155 L CB 0.449 42.506 42.059 -0.004 0.000 1.180 155 L HN 0.283 nan 8.230 nan 0.000 0.454 156 N N 0.748 119.443 118.700 -0.007 0.000 2.220 156 N HA -0.040 4.700 4.740 0.000 0.000 0.182 156 N C -0.039 175.465 175.510 -0.010 0.000 1.023 156 N CA 0.686 53.731 53.050 -0.009 0.000 0.856 156 N CB 0.255 38.737 38.487 -0.009 0.000 0.997 156 N HN 0.303 nan 8.380 nan 0.000 0.429 157 V N -0.368 119.541 119.914 -0.008 0.000 3.048 157 V HA 0.527 4.647 4.120 0.000 0.000 0.303 157 V C -1.814 174.279 176.094 -0.002 0.000 1.214 157 V CA -1.000 61.296 62.300 -0.008 0.000 0.984 157 V CB 2.163 33.979 31.823 -0.012 0.000 1.054 157 V HN 0.126 nan 8.190 nan 0.000 0.430 158 I N 4.169 124.740 120.570 0.002 0.000 2.498 158 I HA 0.452 4.622 4.170 0.000 0.000 0.290 158 I C 0.228 176.355 176.117 0.016 0.000 1.032 158 I CA -0.565 60.743 61.300 0.013 0.000 1.073 158 I CB 2.189 40.198 38.000 0.015 0.000 1.251 158 I HN 0.683 nan 8.210 nan 0.000 0.426 159 S N 2.370 118.085 115.700 0.026 0.000 2.576 159 S HA 0.113 4.583 4.470 0.000 0.000 0.276 159 S C 1.085 175.708 174.600 0.039 0.000 1.339 159 S CA -0.011 58.206 58.200 0.028 0.000 1.039 159 S CB 0.658 63.877 63.200 0.033 0.000 0.902 159 S HN 0.795 nan 8.310 nan 0.000 0.516 160 T N 0.806 115.380 114.554 0.034 0.000 3.069 160 T HA 0.234 4.584 4.350 0.000 0.000 0.252 160 T C 0.329 175.062 174.700 0.056 0.000 1.053 160 T CA -0.238 61.885 62.100 0.039 0.000 0.964 160 T CB -0.184 68.700 68.868 0.025 0.000 1.005 160 T HN 0.485 nan 8.240 nan 0.000 0.532 161 T N 2.228 116.818 114.554 0.060 0.000 2.767 161 T HA 0.604 4.955 4.350 0.000 0.000 0.284 161 T C -0.751 174.005 174.700 0.094 0.000 0.973 161 T CA -0.471 61.673 62.100 0.073 0.000 0.996 161 T CB 1.764 70.668 68.868 0.059 0.000 0.927 161 T HN 0.064 nan 8.240 nan 0.000 0.456 162 V N 6.707 126.692 119.914 0.118 0.000 2.380 162 V HA 0.325 4.446 4.120 0.000 0.000 0.286 162 V C -2.381 173.811 176.094 0.164 0.000 1.015 162 V CA -2.240 60.157 62.300 0.162 0.000 0.834 162 V CB 1.508 33.450 31.823 0.198 0.000 1.009 162 V HN 0.670 nan 8.190 nan 0.000 0.428 163 P HA 0.155 nan 4.420 nan 0.000 0.264 163 P C -0.726 176.690 177.300 0.193 0.000 1.193 163 P CA 0.260 63.440 63.100 0.135 0.000 0.763 163 P CB 0.709 32.465 31.700 0.094 0.000 0.810 164 V N 4.448 124.471 119.914 0.182 0.000 2.588 164 V HA 0.414 4.534 4.120 0.000 0.000 0.304 164 V C -0.232 175.963 176.094 0.169 0.000 1.042 164 V CA -0.368 62.079 62.300 0.245 0.000 0.877 164 V CB 2.207 34.191 31.823 0.270 0.000 0.996 164 V HN 0.488 nan 8.190 nan 0.000 0.425 165 D N 3.576 124.092 120.400 0.192 0.000 2.671 165 D HA 0.687 5.327 4.640 0.000 0.000 0.232 165 D C -1.243 175.164 176.300 0.178 0.000 1.114 165 D CA -0.035 53.995 54.000 0.050 0.000 0.858 165 D CB 3.028 43.870 40.800 0.069 0.000 1.544 165 D HN 0.423 nan 8.370 nan 0.000 0.471 166 F N -1.619 118.329 119.950 -0.004 0.000 2.619 166 F HA 0.649 5.176 4.527 0.000 0.000 0.308 166 F C -1.419 174.117 175.800 -0.439 0.000 1.097 166 F CA -1.071 56.808 58.000 -0.202 0.000 0.953 166 F CB 1.127 40.048 39.000 -0.132 0.000 1.287 166 F HN -0.021 nan 8.300 nan 0.000 0.446 167 V N 3.829 123.311 119.914 -0.721 0.000 2.409 167 V HA 0.492 4.612 4.120 0.000 0.000 0.290 167 V C -0.503 175.204 176.094 -0.646 0.000 1.017 167 V CA -0.601 61.281 62.300 -0.697 0.000 0.841 167 V CB 1.407 32.758 31.823 -0.787 0.000 1.003 167 V HN 0.747 nan 8.190 nan 0.000 0.426 168 L N 4.925 125.858 121.223 -0.483 0.000 2.329 168 L HA 0.672 5.012 4.340 0.000 0.000 0.279 168 L C -1.079 175.411 176.870 -0.634 0.000 1.014 168 L CA -0.386 54.195 54.840 -0.431 0.000 0.814 168 L CB 1.791 43.724 42.059 -0.209 0.000 1.257 168 L HN 0.427 nan 8.230 nan 0.000 0.424 169 F N 1.637 121.467 119.950 -0.199 0.000 2.449 169 F HA 0.485 5.012 4.527 0.001 0.000 0.342 169 F C -0.457 175.210 175.800 -0.222 0.000 1.127 169 F CA -0.532 57.403 58.000 -0.108 0.000 0.975 169 F CB 1.162 40.131 39.000 -0.051 0.000 1.146 169 F HN 0.190 nan 8.300 nan 0.000 0.444 170 Y N 1.871 122.247 120.300 0.127 0.000 2.377 170 Y HA 0.466 5.016 4.550 0.000 0.000 0.339 170 Y C 0.059 176.116 175.900 0.263 0.000 1.011 170 Y CA -0.816 57.360 58.100 0.126 0.000 1.093 170 Y CB 1.549 39.988 38.460 -0.034 0.000 1.201 170 Y HN 0.414 nan 8.280 nan 0.000 0.455 171 E N 1.749 122.214 120.200 0.442 0.000 2.199 171 E HA 0.634 4.985 4.350 0.000 0.000 0.269 171 E C -0.802 175.947 176.600 0.249 0.000 0.899 171 E CA -0.737 55.869 56.400 0.343 0.000 0.772 171 E CB 2.254 32.056 29.700 0.170 0.000 1.155 171 E HN 0.748 nan 8.360 nan 0.000 0.408 172 A N 3.853 126.694 122.820 0.034 0.000 2.272 172 A HA 0.595 4.915 4.320 0.000 0.000 0.275 172 A C -2.029 175.486 177.584 -0.115 0.000 1.096 172 A CA -0.951 50.904 52.037 -0.303 0.000 0.822 172 A CB -0.417 18.303 19.000 -0.467 0.000 1.088 172 A HN 0.349 nan 8.150 nan 0.000 0.495 173 P HA 0.000 nan 4.420 nan 0.000 0.216 173 P CA 0.000 63.062 63.100 -0.064 0.000 0.800 173 P CB 0.000 31.658 31.700 -0.070 0.000 0.726