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 3exs_1_D DATA FIRST_RESID 4 DATA SEQUENCE QLPNLQVALD HSNLKGAITA AVSVGNEVDV IEAGTVCLLQ VGSELVEVLR DATA SEQUENCE SLFPDKIIVA DTKCADAGGT VAKNNAVRGA DWMTCICSAT IPTMKAARKA DATA SEQUENCE IEDINPDKGE IQVELYGDWT YDQAQQWLDA GISQAIYHQS RDALLAGETW DATA SEQUENCE GEKDLNKVKK LIEMGFRVSV TGGLSVDTLK LFEGVDVFTF IAGRGITEAK DATA SEQUENCE NPAGAARAFK DEIKRIWG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.018 176.000 0.030 0.000 1.003 4 Q CA 0.000 55.819 55.803 0.027 0.000 1.022 4 Q CB 0.000 28.796 28.738 0.097 0.000 1.108 5 L N 1.130 122.360 121.223 0.012 0.000 2.464 5 L HA 0.548 4.889 4.340 0.002 0.000 0.264 5 L C -1.942 174.832 176.870 -0.161 0.000 1.199 5 L CA -1.572 53.247 54.840 -0.035 0.000 0.818 5 L CB 0.477 42.550 42.059 0.023 0.000 1.102 5 L HN 0.581 nan 8.230 nan 0.000 0.473 6 P HA 0.016 nan 4.420 nan 0.000 0.264 6 P C -1.032 176.104 177.300 -0.274 0.000 1.193 6 P CA 0.073 62.924 63.100 -0.414 0.000 0.763 6 P CB 0.181 31.499 31.700 -0.637 0.000 0.810 7 N N 1.409 119.895 118.700 -0.357 0.000 2.453 7 N HA 0.196 4.937 4.740 0.002 0.000 0.253 7 N C -0.423 174.979 175.510 -0.180 0.000 1.252 7 N CA -0.434 52.450 53.050 -0.275 0.000 0.917 7 N CB 0.159 38.418 38.487 -0.380 0.000 1.117 7 N HN 0.315 nan 8.380 nan 0.000 0.442 8 L N 1.283 122.428 121.223 -0.130 0.000 2.295 8 L HA 0.321 4.662 4.340 0.002 0.000 0.285 8 L C -0.668 176.108 176.870 -0.158 0.000 1.035 8 L CA -0.151 54.621 54.840 -0.113 0.000 0.806 8 L CB 1.134 43.146 42.059 -0.079 0.000 1.214 8 L HN 0.546 nan 8.230 nan 0.000 0.426 9 Q N 3.586 123.284 119.800 -0.170 0.000 2.337 9 Q HA 0.542 4.883 4.340 0.002 0.000 0.270 9 Q C -1.909 173.984 176.000 -0.178 0.000 1.043 9 Q CA -0.697 55.007 55.803 -0.166 0.000 0.794 9 Q CB 2.450 31.112 28.738 -0.127 0.000 1.281 9 Q HN 0.613 nan 8.270 nan 0.000 0.446 10 V N 3.122 122.938 119.914 -0.164 0.000 2.407 10 V HA 0.789 4.910 4.120 0.002 0.000 0.278 10 V C -0.806 175.234 176.094 -0.089 0.000 1.037 10 V CA -0.206 62.011 62.300 -0.138 0.000 0.900 10 V CB 1.131 32.881 31.823 -0.123 0.000 0.983 10 V HN 0.861 nan 8.190 nan 0.000 0.459 11 A N 7.670 130.454 122.820 -0.061 0.000 2.252 11 A HA 0.673 4.994 4.320 0.002 0.000 0.309 11 A C -0.383 177.218 177.584 0.028 0.000 1.285 11 A CA -0.556 51.473 52.037 -0.014 0.000 0.900 11 A CB 0.177 19.176 19.000 -0.002 0.000 1.157 11 A HN 0.916 nan 8.150 nan 0.000 0.536 12 L N 3.079 124.341 121.223 0.066 0.000 2.334 12 L HA 0.256 4.597 4.340 0.002 0.000 0.286 12 L C -0.296 176.683 176.870 0.183 0.000 1.108 12 L CA -0.296 54.659 54.840 0.192 0.000 0.875 12 L CB 0.386 42.528 42.059 0.139 0.000 1.246 12 L HN 0.580 nan 8.230 nan 0.000 0.439 13 D N -0.001 120.452 120.400 0.088 0.000 2.427 13 D HA 0.090 4.731 4.640 0.002 0.000 0.224 13 D C 0.394 176.684 176.300 -0.016 0.000 1.157 13 D CA -0.145 53.866 54.000 0.019 0.000 0.828 13 D CB 0.075 40.864 40.800 -0.019 0.000 0.974 13 D HN 0.440 nan 8.370 nan 0.000 0.498 14 H N -0.266 118.810 119.070 0.011 0.000 2.852 14 H HA 0.110 4.668 4.556 0.003 0.000 0.362 14 H C 1.253 176.587 175.328 0.010 0.000 1.122 14 H CA 0.349 56.404 56.048 0.011 0.000 1.419 14 H CB 0.709 30.477 29.762 0.010 0.000 1.401 14 H HN -0.244 nan 8.280 nan 0.000 0.609 15 S N 1.136 116.908 115.700 0.119 0.000 2.605 15 S HA 0.031 4.502 4.470 0.002 0.000 0.217 15 S C -0.090 174.549 174.600 0.064 0.000 0.958 15 S CA -0.092 58.148 58.200 0.067 0.000 0.919 15 S CB -0.737 62.487 63.200 0.039 0.000 0.780 15 S HN 0.773 nan 8.310 nan 0.000 0.507 16 N N -0.769 117.983 118.700 0.087 0.000 2.591 16 N HA 0.279 5.020 4.740 0.002 0.000 0.263 16 N C -0.041 175.487 175.510 0.030 0.000 1.308 16 N CA -0.859 52.221 53.050 0.050 0.000 0.837 16 N CB 0.264 38.775 38.487 0.040 0.000 1.548 16 N HN -0.131 nan 8.380 nan 0.000 0.493 17 L N 0.720 121.947 121.223 0.007 0.000 2.042 17 L HA -0.069 4.272 4.340 0.002 0.000 0.210 17 L C 2.198 179.042 176.870 -0.044 0.000 1.076 17 L CA 1.982 56.814 54.840 -0.014 0.000 0.749 17 L CB -0.572 41.482 42.059 -0.008 0.000 0.893 17 L HN 0.853 nan 8.230 nan 0.000 0.432 18 K N -1.578 118.801 120.400 -0.034 0.000 2.057 18 K HA -0.032 4.289 4.320 0.002 0.000 0.206 18 K C 2.026 178.566 176.600 -0.099 0.000 1.050 18 K CA 1.323 57.583 56.287 -0.047 0.000 0.935 18 K CB -1.166 31.322 32.500 -0.020 0.000 0.715 18 K HN 0.302 nan 8.250 nan 0.000 0.439 19 G N 1.477 110.214 108.800 -0.106 0.000 2.491 19 G HA2 -0.299 3.662 3.960 0.002 0.000 0.218 19 G HA3 -0.299 3.662 3.960 0.002 0.000 0.218 19 G C 1.777 176.185 174.900 -0.820 0.000 1.180 19 G CA 1.351 46.298 45.100 -0.255 0.000 0.774 19 G HN 0.490 nan 8.290 nan 0.000 0.562 20 A N 0.351 122.804 122.820 -0.612 0.000 1.933 20 A HA 0.100 4.421 4.320 0.002 0.000 0.218 20 A C 2.423 179.846 177.584 -0.269 0.000 1.175 20 A CA 1.329 53.067 52.037 -0.498 0.000 0.628 20 A CB -0.306 18.610 19.000 -0.140 0.000 0.814 20 A HN 0.384 nan 8.150 nan 0.000 0.444 21 I N -0.748 119.722 120.570 -0.166 0.000 2.353 21 I HA -0.164 4.007 4.170 0.002 0.000 0.248 21 I C 2.514 178.598 176.117 -0.055 0.000 1.119 21 I CA 1.535 62.794 61.300 -0.069 0.000 1.417 21 I CB -0.321 37.655 38.000 -0.040 0.000 1.078 21 I HN 0.226 nan 8.210 nan 0.000 0.421 22 T N 0.668 115.167 114.554 -0.092 0.000 2.746 22 T HA -0.151 4.200 4.350 0.002 0.000 0.267 22 T C 2.034 176.713 174.700 -0.035 0.000 1.039 22 T CA 1.470 63.539 62.100 -0.051 0.000 1.142 22 T CB -0.285 68.555 68.868 -0.047 0.000 0.866 22 T HN 0.451 nan 8.240 nan 0.000 0.444 23 A N 1.394 124.159 122.820 -0.091 0.000 1.898 23 A HA 0.240 4.561 4.320 0.002 0.000 0.216 23 A C 2.657 180.240 177.584 -0.001 0.000 1.181 23 A CA 1.689 53.714 52.037 -0.021 0.000 0.620 23 A CB -1.115 17.898 19.000 0.023 0.000 0.819 23 A HN 0.488 nan 8.150 nan 0.000 0.442 24 A N -0.461 122.353 122.820 -0.011 0.000 1.883 24 A HA -0.085 4.236 4.320 0.002 0.000 0.217 24 A C 2.236 179.918 177.584 0.164 0.000 1.186 24 A CA 2.011 54.065 52.037 0.028 0.000 0.624 24 A CB -1.057 18.002 19.000 0.099 0.000 0.822 24 A HN 0.421 nan 8.150 nan 0.000 0.444 25 V N 0.598 120.626 119.914 0.191 0.000 2.427 25 V HA -0.201 3.920 4.120 0.002 0.000 0.248 25 V C 2.963 179.146 176.094 0.149 0.000 1.051 25 V CA 2.361 64.790 62.300 0.215 0.000 1.048 25 V CB -0.579 31.293 31.823 0.081 0.000 0.666 25 V HN 0.839 nan 8.190 nan 0.000 0.456 26 S N 0.254 116.003 115.700 0.083 0.000 2.446 26 S HA -0.059 4.412 4.470 0.002 0.000 0.225 26 S C 1.703 176.334 174.600 0.053 0.000 1.016 26 S CA 1.204 59.440 58.200 0.059 0.000 0.943 26 S CB 0.287 63.512 63.200 0.041 0.000 0.786 26 S HN 0.608 nan 8.310 nan 0.000 0.508 27 V N -1.327 118.609 119.914 0.036 0.000 3.528 27 V HA 0.552 4.673 4.120 0.002 0.000 0.294 27 V C 2.060 178.132 176.094 -0.037 0.000 1.404 27 V CA 0.475 62.776 62.300 0.002 0.000 1.065 27 V CB -0.762 31.051 31.823 -0.016 0.000 0.904 27 V HN 0.356 nan 8.190 nan 0.000 0.435 28 G N 2.163 110.950 108.800 -0.021 0.000 2.574 28 G HA2 -0.335 3.626 3.960 0.002 0.000 0.220 28 G HA3 -0.335 3.626 3.960 0.002 0.000 0.220 28 G C 1.224 176.075 174.900 -0.082 0.000 1.173 28 G CA 1.551 46.541 45.100 -0.184 0.000 0.772 28 G HN 0.588 nan 8.290 nan 0.000 0.585 29 N N 0.764 119.507 118.700 0.073 0.000 2.515 29 N HA -0.002 4.739 4.740 0.002 0.000 0.185 29 N C 1.569 177.082 175.510 0.006 0.000 1.109 29 N CA 0.537 53.620 53.050 0.056 0.000 0.903 29 N CB 0.108 38.642 38.487 0.078 0.000 0.969 29 N HN 0.345 nan 8.380 nan 0.000 0.450 30 E N 0.415 120.608 120.200 -0.013 0.000 2.474 30 E HA 0.050 4.401 4.350 0.002 0.000 0.194 30 E C 0.728 177.305 176.600 -0.038 0.000 1.041 30 E CA 0.020 56.413 56.400 -0.012 0.000 0.874 30 E CB 0.495 30.197 29.700 0.004 0.000 0.914 30 E HN 0.238 nan 8.360 nan 0.000 0.498 31 V N -2.434 117.431 119.914 -0.082 0.000 3.126 31 V HA 0.417 4.538 4.120 0.002 0.000 0.314 31 V C 0.280 176.292 176.094 -0.136 0.000 1.138 31 V CA -0.811 61.419 62.300 -0.116 0.000 1.034 31 V CB 2.315 34.044 31.823 -0.158 0.000 1.075 31 V HN -0.277 nan 8.190 nan 0.000 0.442 32 D N 0.474 120.785 120.400 -0.148 0.000 2.324 32 D HA 0.213 4.854 4.640 0.002 0.000 0.212 32 D C 0.294 176.467 176.300 -0.212 0.000 0.984 32 D CA 1.061 54.968 54.000 -0.156 0.000 0.885 32 D CB 1.320 42.034 40.800 -0.143 0.000 0.996 32 D HN 0.419 nan 8.370 nan 0.000 0.505 33 V N 1.733 121.506 119.914 -0.235 0.000 2.709 33 V HA 0.393 4.514 4.120 0.002 0.000 0.308 33 V C -0.294 175.640 176.094 -0.267 0.000 1.062 33 V CA -0.751 61.377 62.300 -0.286 0.000 0.901 33 V CB 2.775 34.434 31.823 -0.273 0.000 1.003 33 V HN -0.099 nan 8.190 nan 0.000 0.425 34 I N 3.496 123.888 120.570 -0.297 0.000 2.378 34 I HA 0.483 4.654 4.170 0.002 0.000 0.291 34 I C -0.094 175.917 176.117 -0.177 0.000 0.992 34 I CA -0.230 60.913 61.300 -0.263 0.000 1.154 34 I CB 1.709 39.488 38.000 -0.369 0.000 1.315 34 I HN 0.709 nan 8.210 nan 0.000 0.448 35 E N 6.095 126.227 120.200 -0.113 0.000 2.165 35 E HA 0.564 4.915 4.350 0.002 0.000 0.266 35 E C -0.927 175.661 176.600 -0.021 0.000 0.889 35 E CA -0.915 55.453 56.400 -0.054 0.000 0.756 35 E CB 1.687 31.374 29.700 -0.022 0.000 1.131 35 E HN 0.716 nan 8.360 nan 0.000 0.411 36 A N 4.028 126.842 122.820 -0.010 0.000 2.475 36 A HA 0.422 4.743 4.320 0.002 0.000 0.293 36 A C 0.568 178.169 177.584 0.029 0.000 1.252 36 A CA 0.279 52.324 52.037 0.012 0.000 0.920 36 A CB 0.075 19.080 19.000 0.008 0.000 1.125 36 A HN 0.650 nan 8.150 nan 0.000 0.528 37 G N 1.702 110.528 108.800 0.043 0.000 2.569 37 G HA2 0.364 4.325 3.960 0.002 0.000 0.249 37 G HA3 0.364 4.325 3.960 0.002 0.000 0.249 37 G C 0.905 175.829 174.900 0.041 0.000 1.216 37 G CA 0.332 45.461 45.100 0.049 0.000 0.845 37 G HN 0.614 nan 8.290 nan 0.000 0.568 38 T N 0.835 115.411 114.554 0.037 0.000 2.746 38 T HA -0.166 4.185 4.350 0.002 0.000 0.267 38 T C 2.588 177.296 174.700 0.013 0.000 1.039 38 T CA 1.244 63.355 62.100 0.018 0.000 1.142 38 T CB -0.234 68.636 68.868 0.004 0.000 0.866 38 T HN 0.172 nan 8.240 nan 0.000 0.444 39 V N 0.736 120.661 119.914 0.018 0.000 2.332 39 V HA -0.226 3.895 4.120 0.002 0.000 0.248 39 V C 2.827 178.937 176.094 0.026 0.000 1.055 39 V CA 1.531 63.840 62.300 0.015 0.000 1.038 39 V CB -0.784 31.048 31.823 0.014 0.000 0.651 39 V HN 0.676 nan 8.190 nan 0.000 0.450 40 C N -0.646 118.680 119.300 0.042 0.000 2.476 40 C HA -0.021 4.440 4.460 0.002 0.000 0.278 40 C C 2.615 177.624 174.990 0.032 0.000 1.274 40 C CA 0.747 59.796 59.018 0.052 0.000 1.713 40 C CB -0.996 26.790 27.740 0.077 0.000 2.039 40 C HN 0.557 nan 8.230 nan 0.000 0.484 41 L N 0.475 121.713 121.223 0.025 0.000 2.042 41 L HA -0.167 4.174 4.340 0.002 0.000 0.210 41 L C 2.503 179.380 176.870 0.010 0.000 1.076 41 L CA 1.507 56.357 54.840 0.016 0.000 0.749 41 L CB -0.567 41.500 42.059 0.014 0.000 0.893 41 L HN 0.392 nan 8.230 nan 0.000 0.432 42 L N -1.002 120.225 121.223 0.007 0.000 2.265 42 L HA -0.195 4.146 4.340 0.002 0.000 0.215 42 L C 2.709 179.582 176.870 0.005 0.000 1.117 42 L CA 0.768 55.609 54.840 0.002 0.000 0.782 42 L CB -0.360 41.696 42.059 -0.004 0.000 0.914 42 L HN 0.373 nan 8.230 nan 0.000 0.441 43 Q N -0.646 119.161 119.800 0.011 0.000 2.089 43 Q HA -0.051 4.290 4.340 0.002 0.000 0.195 43 Q C 2.112 178.119 176.000 0.012 0.000 0.963 43 Q CA 1.772 57.583 55.803 0.013 0.000 0.834 43 Q CB 0.177 28.928 28.738 0.022 0.000 0.906 43 Q HN 0.534 nan 8.270 nan 0.000 0.452 44 V N -4.077 115.845 119.914 0.013 0.000 3.605 44 V HA 0.499 4.620 4.120 0.002 0.000 0.284 44 V C 0.833 176.931 176.094 0.007 0.000 1.386 44 V CA 0.645 62.951 62.300 0.010 0.000 1.053 44 V CB 0.111 31.940 31.823 0.011 0.000 0.857 44 V HN 0.324 nan 8.190 nan 0.000 0.436 45 G N 1.703 110.507 108.800 0.007 0.000 2.693 45 G HA2 -0.224 3.737 3.960 0.002 0.000 0.226 45 G HA3 -0.224 3.737 3.960 0.002 0.000 0.226 45 G C 0.546 175.450 174.900 0.006 0.000 1.354 45 G CA 0.591 45.694 45.100 0.005 0.000 0.873 45 G HN 1.686 nan 8.290 nan 0.000 0.562 46 S N -0.942 114.761 115.700 0.005 0.000 2.577 46 S HA 0.241 4.712 4.470 0.002 0.000 0.219 46 S C 1.487 176.090 174.600 0.004 0.000 0.962 46 S CA 1.163 59.366 58.200 0.005 0.000 0.921 46 S CB 0.660 63.863 63.200 0.005 0.000 0.789 46 S HN 0.850 nan 8.310 nan 0.000 0.497 47 E N 0.661 120.863 120.200 0.003 0.000 2.204 47 E HA -0.090 4.261 4.350 0.002 0.000 0.194 47 E C 1.823 178.424 176.600 0.002 0.000 0.989 47 E CA 0.738 57.139 56.400 0.001 0.000 0.824 47 E CB -0.201 29.498 29.700 -0.000 0.000 0.756 47 E HN 0.481 nan 8.360 nan 0.000 0.477 48 L N 0.494 121.719 121.223 0.004 0.000 2.013 48 L HA -0.207 4.134 4.340 0.002 0.000 0.212 48 L C 2.165 179.040 176.870 0.009 0.000 1.073 48 L CA 1.638 56.481 54.840 0.005 0.000 0.753 48 L CB -0.838 41.224 42.059 0.006 0.000 0.890 48 L HN 0.069 nan 8.230 nan 0.000 0.432 49 V N 0.692 120.611 119.914 0.007 0.000 2.332 49 V HA -0.318 3.803 4.120 0.002 0.000 0.248 49 V C 2.645 178.744 176.094 0.009 0.000 1.055 49 V CA 2.099 64.403 62.300 0.006 0.000 1.038 49 V CB -0.950 30.875 31.823 0.003 0.000 0.651 49 V HN 0.783 nan 8.190 nan 0.000 0.450 50 E N -0.053 120.151 120.200 0.006 0.000 2.216 50 E HA -0.114 4.237 4.350 0.002 0.000 0.192 50 E C 2.024 178.627 176.600 0.005 0.000 0.988 50 E CA 1.182 57.584 56.400 0.004 0.000 0.834 50 E CB -0.225 29.475 29.700 -0.000 0.000 0.772 50 E HN 0.366 nan 8.360 nan 0.000 0.479 51 V N 1.899 121.816 119.914 0.006 0.000 2.261 51 V HA -0.279 3.842 4.120 0.002 0.000 0.246 51 V C 2.542 178.651 176.094 0.025 0.000 1.047 51 V CA 1.765 64.067 62.300 0.004 0.000 1.015 51 V CB -0.590 31.234 31.823 0.001 0.000 0.642 51 V HN 0.321 nan 8.190 nan 0.000 0.446 52 L N -0.229 121.029 121.223 0.059 0.000 2.013 52 L HA -0.246 4.095 4.340 0.002 0.000 0.212 52 L C 2.763 179.726 176.870 0.154 0.000 1.073 52 L CA 1.984 56.910 54.840 0.143 0.000 0.753 52 L CB -0.714 41.400 42.059 0.093 0.000 0.890 52 L HN 0.290 nan 8.230 nan 0.000 0.432 53 R N 0.119 120.659 120.500 0.067 0.000 2.091 53 R HA -0.178 4.163 4.340 0.002 0.000 0.238 53 R C 2.477 178.792 176.300 0.024 0.000 1.136 53 R CA 2.126 58.253 56.100 0.045 0.000 0.959 53 R CB -0.913 29.394 30.300 0.012 0.000 0.856 53 R HN 0.229 nan 8.270 nan 0.000 0.437 54 S N -0.680 115.018 115.700 -0.005 0.000 2.383 54 S HA 0.021 4.492 4.470 0.002 0.000 0.227 54 S C 1.813 176.348 174.600 -0.110 0.000 1.026 54 S CA 1.069 59.242 58.200 -0.044 0.000 0.981 54 S CB -0.161 63.014 63.200 -0.042 0.000 0.818 54 S HN 0.400 nan 8.310 nan 0.000 0.472 55 L N -0.545 120.584 121.223 -0.157 0.000 2.156 55 L HA 0.147 4.488 4.340 0.002 0.000 0.208 55 L C -0.159 176.245 176.870 -0.776 0.000 1.095 55 L CA 0.712 55.283 54.840 -0.448 0.000 0.770 55 L CB -0.034 41.734 42.059 -0.484 0.000 0.914 55 L HN 0.273 nan 8.230 nan 0.000 0.439 56 F N -1.211 118.712 119.950 -0.045 0.000 2.660 56 F HA 0.316 4.844 4.527 0.002 0.000 0.352 56 F C -1.804 173.964 175.800 -0.054 0.000 1.257 56 F CA -1.871 56.099 58.000 -0.051 0.000 1.200 56 F CB 0.421 39.384 39.000 -0.063 0.000 1.473 56 F HN -0.210 nan 8.300 nan 0.000 0.561 57 P HA -0.104 nan 4.420 nan 0.000 0.222 57 P C 0.563 177.877 177.300 0.024 0.000 1.147 57 P CA 1.456 64.567 63.100 0.019 0.000 0.790 57 P CB 0.397 32.091 31.700 -0.010 0.000 0.780 58 D N -2.255 118.169 120.400 0.041 0.000 2.500 58 D HA 0.075 4.717 4.640 0.002 0.000 0.217 58 D C 0.480 176.773 176.300 -0.010 0.000 1.159 58 D CA 0.005 54.013 54.000 0.013 0.000 0.828 58 D CB 0.497 41.305 40.800 0.014 0.000 1.039 58 D HN 0.081 nan 8.370 nan 0.000 0.512 59 K N 0.990 121.390 120.400 0.001 0.000 2.202 59 K HA 0.288 4.609 4.320 0.002 0.000 0.264 59 K C 0.091 176.590 176.600 -0.167 0.000 1.010 59 K CA -0.201 56.032 56.287 -0.089 0.000 0.940 59 K CB 0.940 33.367 32.500 -0.123 0.000 0.983 59 K HN -0.115 nan 8.250 nan 0.000 0.475 60 I N 4.506 124.907 120.570 -0.282 0.000 2.517 60 I HA 0.076 4.248 4.170 0.002 0.000 0.285 60 I C -0.043 175.803 176.117 -0.452 0.000 1.106 60 I CA 0.376 61.390 61.300 -0.477 0.000 1.402 60 I CB 0.202 37.734 38.000 -0.780 0.000 1.399 60 I HN 0.351 nan 8.210 nan 0.000 0.535 61 I N 7.037 127.377 120.570 -0.383 0.000 2.406 61 I HA 0.341 4.512 4.170 0.002 0.000 0.290 61 I C -0.539 175.439 176.117 -0.233 0.000 0.999 61 I CA -0.741 60.404 61.300 -0.257 0.000 1.124 61 I CB 1.864 39.782 38.000 -0.136 0.000 1.289 61 I HN 0.172 nan 8.210 nan 0.000 0.441 62 V N 5.523 125.347 119.914 -0.150 0.000 2.435 62 V HA 0.569 4.690 4.120 0.002 0.000 0.290 62 V C 0.274 176.375 176.094 0.012 0.000 1.030 62 V CA -0.587 61.703 62.300 -0.017 0.000 0.881 62 V CB 1.621 33.478 31.823 0.056 0.000 0.983 62 V HN 0.812 nan 8.190 nan 0.000 0.445 63 A N 2.928 125.774 122.820 0.043 0.000 2.412 63 A HA 0.445 4.766 4.320 0.002 0.000 0.334 63 A C -0.014 177.599 177.584 0.048 0.000 1.419 63 A CA -0.391 51.666 52.037 0.034 0.000 0.930 63 A CB 0.051 19.068 19.000 0.028 0.000 1.149 63 A HN 0.787 nan 8.150 nan 0.000 0.515 64 D N 3.339 123.767 120.400 0.047 0.000 2.545 64 D HA 0.082 4.723 4.640 0.002 0.000 0.227 64 D C 1.539 177.858 176.300 0.032 0.000 1.150 64 D CA 0.811 54.842 54.000 0.052 0.000 1.046 64 D CB 0.262 41.100 40.800 0.064 0.000 1.098 64 D HN 0.527 nan 8.370 nan 0.000 0.502 65 T N -0.668 113.899 114.554 0.021 0.000 3.054 65 T HA -0.003 4.348 4.350 0.002 0.000 0.259 65 T C 1.075 175.769 174.700 -0.011 0.000 1.092 65 T CA -0.139 61.964 62.100 0.005 0.000 1.121 65 T CB -0.210 68.660 68.868 0.004 0.000 0.912 65 T HN 0.401 nan 8.240 nan 0.000 0.489 66 K N 0.153 120.546 120.400 -0.012 0.000 3.096 66 K HA -0.161 4.160 4.320 0.002 0.000 0.266 66 K C 0.117 176.689 176.600 -0.047 0.000 1.043 66 K CA 0.182 56.449 56.287 -0.035 0.000 0.758 66 K CB -2.570 29.897 32.500 -0.056 0.000 1.260 66 K HN 0.670 nan 8.250 nan 0.000 0.481 67 C N -0.025 119.252 119.300 -0.038 0.000 2.633 67 C HA 0.314 4.775 4.460 0.002 0.000 0.415 67 C C 1.771 176.737 174.990 -0.041 0.000 1.393 67 C CA 0.515 59.513 59.018 -0.034 0.000 1.700 67 C CB -0.052 27.673 27.740 -0.026 0.000 2.541 67 C HN 0.581 nan 8.230 nan 0.000 0.603 68 A N 3.498 126.298 122.820 -0.033 0.000 2.229 68 A HA 0.360 4.681 4.320 0.002 0.000 0.211 68 A C 0.322 177.898 177.584 -0.014 0.000 1.193 68 A CA 0.478 52.499 52.037 -0.027 0.000 0.879 68 A CB 0.037 19.020 19.000 -0.028 0.000 0.911 68 A HN 0.883 nan 8.150 nan 0.000 0.492 69 D N -3.660 116.733 120.400 -0.012 0.000 2.710 69 D HA 0.446 5.087 4.640 0.002 0.000 0.276 69 D C -0.270 176.028 176.300 -0.004 0.000 1.267 69 D CA 0.527 54.524 54.000 -0.005 0.000 0.772 69 D CB 1.247 42.045 40.800 -0.004 0.000 1.299 69 D HN 0.886 nan 8.370 nan 0.000 0.421 70 A N 0.467 123.287 122.820 -0.000 0.000 2.687 70 A HA -0.105 4.216 4.320 0.002 0.000 0.299 70 A C 1.565 179.149 177.584 0.001 0.000 1.497 70 A CA 2.054 54.092 52.037 0.001 0.000 0.751 70 A CB -2.111 16.888 19.000 -0.001 0.000 1.048 70 A HN 0.869 nan 8.150 nan 0.000 0.464 71 G N 0.005 108.805 108.800 0.001 0.000 2.513 71 G HA2 -0.035 3.926 3.960 0.002 0.000 0.219 71 G HA3 -0.035 3.926 3.960 0.002 0.000 0.219 71 G C 1.744 176.646 174.900 0.003 0.000 1.160 71 G CA 1.613 46.713 45.100 -0.000 0.000 0.767 71 G HN 1.725 nan 8.290 nan 0.000 0.571 72 G N -0.142 108.662 108.800 0.006 0.000 2.418 72 G HA2 -0.127 3.834 3.960 0.002 0.000 0.217 72 G HA3 -0.127 3.834 3.960 0.002 0.000 0.217 72 G C 1.859 176.763 174.900 0.007 0.000 1.158 72 G CA 1.795 46.899 45.100 0.007 0.000 0.771 72 G HN 0.406 nan 8.290 nan 0.000 0.545 73 T N 0.864 115.421 114.554 0.005 0.000 2.643 73 T HA -0.118 4.233 4.350 0.002 0.000 0.264 73 T C 2.579 177.282 174.700 0.005 0.000 1.045 73 T CA 1.409 63.512 62.100 0.004 0.000 1.155 73 T CB -0.422 68.448 68.868 0.003 0.000 0.863 73 T HN 0.040 nan 8.240 nan 0.000 0.420 74 V N 1.884 121.800 119.914 0.003 0.000 2.287 74 V HA -0.212 3.909 4.120 0.002 0.000 0.248 74 V C 2.906 179.004 176.094 0.008 0.000 1.053 74 V CA 1.852 64.154 62.300 0.004 0.000 1.027 74 V CB -1.325 30.498 31.823 -0.000 0.000 0.646 74 V HN 0.551 nan 8.190 nan 0.000 0.447 75 A N 0.016 122.842 122.820 0.009 0.000 1.883 75 A HA -0.312 4.009 4.320 0.002 0.000 0.217 75 A C 2.338 179.932 177.584 0.017 0.000 1.186 75 A CA 2.436 54.483 52.037 0.016 0.000 0.624 75 A CB -0.573 18.437 19.000 0.016 0.000 0.822 75 A HN 0.575 nan 8.150 nan 0.000 0.444 76 K N -0.415 119.993 120.400 0.013 0.000 2.032 76 K HA -0.223 4.098 4.320 0.002 0.000 0.209 76 K C 1.722 178.328 176.600 0.011 0.000 1.048 76 K CA 1.784 58.078 56.287 0.012 0.000 0.927 76 K CB -0.253 32.253 32.500 0.010 0.000 0.712 76 K HN 0.419 nan 8.250 nan 0.000 0.441 77 N N 1.125 119.830 118.700 0.009 0.000 2.149 77 N HA -0.152 4.589 4.740 0.002 0.000 0.188 77 N C 1.297 176.812 175.510 0.008 0.000 1.019 77 N CA 1.299 54.354 53.050 0.007 0.000 0.857 77 N CB -0.378 38.112 38.487 0.005 0.000 0.997 77 N HN 0.373 nan 8.380 nan 0.000 0.426 78 N N 0.369 119.076 118.700 0.011 0.000 2.368 78 N HA 0.062 4.803 4.740 0.002 0.000 0.176 78 N C 1.573 177.092 175.510 0.014 0.000 1.021 78 N CA 0.624 53.681 53.050 0.013 0.000 0.888 78 N CB 0.076 38.573 38.487 0.018 0.000 0.995 78 N HN 0.176 nan 8.380 nan 0.000 0.437 79 A N 1.466 124.297 122.820 0.018 0.000 1.898 79 A HA -0.087 4.234 4.320 0.002 0.000 0.216 79 A C 2.403 179.995 177.584 0.013 0.000 1.181 79 A CA 1.493 53.542 52.037 0.019 0.000 0.620 79 A CB -0.805 18.209 19.000 0.024 0.000 0.819 79 A HN 0.195 nan 8.150 nan 0.000 0.442 80 V N -2.904 117.016 119.914 0.010 0.000 2.913 80 V HA -0.087 4.034 4.120 0.002 0.000 0.260 80 V C 1.882 177.979 176.094 0.004 0.000 1.098 80 V CA 1.630 63.934 62.300 0.007 0.000 1.121 80 V CB -0.903 30.923 31.823 0.006 0.000 0.714 80 V HN 0.421 nan 8.190 nan 0.000 0.487 81 R N 1.186 121.689 120.500 0.005 0.000 2.299 81 R HA 0.256 4.597 4.340 0.002 0.000 0.197 81 R C 1.768 178.068 176.300 0.001 0.000 0.971 81 R CA 0.855 56.957 56.100 0.003 0.000 1.030 81 R CB -0.010 30.292 30.300 0.004 0.000 0.932 81 R HN 0.863 nan 8.270 nan 0.000 0.477 82 G N -0.132 108.669 108.800 0.001 0.000 2.154 82 G HA2 -0.214 3.747 3.960 0.002 0.000 0.186 82 G HA3 -0.214 3.747 3.960 0.002 0.000 0.186 82 G C 0.195 175.088 174.900 -0.012 0.000 1.000 82 G CA -0.072 45.026 45.100 -0.004 0.000 0.664 82 G HN 0.507 nan 8.290 nan 0.000 0.513 83 A N 0.150 122.967 122.820 -0.006 0.000 2.511 83 A HA 0.542 4.863 4.320 0.002 0.000 0.242 83 A C 1.128 178.707 177.584 -0.009 0.000 1.069 83 A CA 1.012 53.042 52.037 -0.011 0.000 0.763 83 A CB 0.356 19.364 19.000 0.013 0.000 1.001 83 A HN 0.186 nan 8.150 nan 0.000 0.498 84 D N 0.682 121.045 120.400 -0.061 0.000 2.290 84 D HA 0.046 4.687 4.640 0.002 0.000 0.224 84 D C -0.164 176.251 176.300 0.191 0.000 0.967 84 D CA 1.040 55.012 54.000 -0.046 0.000 0.893 84 D CB 0.082 40.692 40.800 -0.317 0.000 1.037 84 D HN 0.664 nan 8.370 nan 0.000 0.477 85 W N 0.727 122.029 121.300 0.004 0.000 2.689 85 W HA 0.585 5.246 4.660 0.001 0.000 0.340 85 W C -0.021 176.495 176.519 -0.005 0.000 1.060 85 W CA -1.032 56.315 57.345 0.003 0.000 1.218 85 W CB 0.735 30.202 29.460 0.012 0.000 1.410 85 W HN -0.287 nan 8.180 nan 0.000 0.528 86 M N 2.396 122.123 119.600 0.212 0.000 2.457 86 M HA 0.361 4.842 4.480 0.002 0.000 0.300 86 M C -0.145 176.191 176.300 0.061 0.000 1.141 86 M CA -0.335 55.030 55.300 0.108 0.000 0.901 86 M CB 2.374 35.013 32.600 0.065 0.000 1.687 86 M HN 0.512 nan 8.290 nan 0.000 0.449 87 T N 0.343 114.920 114.554 0.039 0.000 2.882 87 T HA 0.580 4.931 4.350 0.002 0.000 0.287 87 T C -0.541 174.134 174.700 -0.041 0.000 0.992 87 T CA -0.608 61.488 62.100 -0.006 0.000 1.076 87 T CB 0.735 69.613 68.868 0.017 0.000 0.961 87 T HN 0.728 nan 8.240 nan 0.000 0.490 88 C N 3.589 122.831 119.300 -0.097 0.000 2.408 88 C HA 0.580 5.041 4.460 0.002 0.000 0.321 88 C C 0.516 175.411 174.990 -0.158 0.000 1.245 88 C CA -1.087 57.861 59.018 -0.116 0.000 1.523 88 C CB 0.159 27.814 27.740 -0.141 0.000 2.178 88 C HN 1.071 nan 8.230 nan 0.000 0.488 89 I N 3.654 124.158 120.570 -0.111 0.000 2.752 89 I HA 0.048 4.219 4.170 0.002 0.000 0.287 89 I C 1.677 177.705 176.117 -0.148 0.000 1.188 89 I CA 0.219 61.459 61.300 -0.101 0.000 1.427 89 I CB 0.779 38.740 38.000 -0.066 0.000 1.365 89 I HN 0.965 nan 8.210 nan 0.000 0.585 90 C N 2.801 122.000 119.300 -0.169 0.000 2.422 90 C HA -0.056 4.405 4.460 0.002 0.000 0.286 90 C C 2.227 177.267 174.990 0.082 0.000 1.412 90 C CA 0.565 59.483 59.018 -0.165 0.000 1.786 90 C CB -2.462 25.231 27.740 -0.078 0.000 1.835 90 C HN 0.886 nan 8.230 nan 0.000 0.533 91 S N 1.310 117.045 115.700 0.057 0.000 2.603 91 S HA 0.405 4.876 4.470 0.002 0.000 0.220 91 S C 0.952 175.589 174.600 0.062 0.000 0.967 91 S CA 0.425 58.675 58.200 0.084 0.000 0.920 91 S CB -0.504 62.732 63.200 0.060 0.000 0.773 91 S HN 0.957 nan 8.310 nan 0.000 0.529 92 A N 3.037 125.871 122.820 0.025 0.000 2.462 92 A HA 0.480 4.801 4.320 0.002 0.000 0.243 92 A C 0.905 178.531 177.584 0.070 0.000 1.076 92 A CA -0.214 51.835 52.037 0.021 0.000 0.773 92 A CB -0.204 18.782 19.000 -0.023 0.000 1.010 92 A HN 0.520 nan 8.150 nan 0.000 0.493 93 T N 0.783 115.379 114.554 0.069 0.000 2.900 93 T HA 0.257 4.608 4.350 0.002 0.000 0.307 93 T C 1.465 176.231 174.700 0.109 0.000 1.065 93 T CA -0.513 61.644 62.100 0.095 0.000 1.105 93 T CB 0.215 69.122 68.868 0.065 0.000 0.979 93 T HN 0.373 nan 8.240 nan 0.000 0.544 94 I N 2.156 122.814 120.570 0.147 0.000 2.113 94 I HA -0.136 4.035 4.170 0.002 0.000 0.242 94 I C -0.461 175.709 176.117 0.087 0.000 1.057 94 I CA 1.399 62.786 61.300 0.146 0.000 1.314 94 I CB -2.864 35.219 38.000 0.138 0.000 1.022 94 I HN 0.548 nan 8.210 nan 0.000 0.408 95 P HA -0.135 nan 4.420 nan 0.000 0.216 95 P C 1.888 179.209 177.300 0.034 0.000 1.153 95 P CA 1.904 65.030 63.100 0.043 0.000 0.858 95 P CB -0.191 31.530 31.700 0.036 0.000 0.789 96 T N -1.073 113.501 114.554 0.033 0.000 2.746 96 T HA -0.110 4.241 4.350 0.002 0.000 0.267 96 T C 1.747 176.455 174.700 0.012 0.000 1.039 96 T CA 1.382 63.493 62.100 0.019 0.000 1.142 96 T CB -0.666 68.211 68.868 0.014 0.000 0.866 96 T HN 0.105 nan 8.240 nan 0.000 0.444 97 M N 0.454 120.064 119.600 0.018 0.000 2.175 97 M HA -0.022 4.459 4.480 0.002 0.000 0.264 97 M C 2.290 178.599 176.300 0.014 0.000 1.063 97 M CA 1.464 56.764 55.300 0.001 0.000 1.119 97 M CB -0.357 32.238 32.600 -0.007 0.000 1.377 97 M HN 0.121 nan 8.290 nan 0.000 0.415 98 K N 0.566 120.985 120.400 0.032 0.000 2.097 98 K HA -0.037 4.284 4.320 0.002 0.000 0.205 98 K C 2.113 178.724 176.600 0.019 0.000 1.050 98 K CA 1.326 57.630 56.287 0.029 0.000 0.938 98 K CB -0.199 32.322 32.500 0.036 0.000 0.718 98 K HN 0.272 nan 8.250 nan 0.000 0.442 99 A N 1.406 124.236 122.820 0.017 0.000 1.969 99 A HA -0.058 4.263 4.320 0.002 0.000 0.218 99 A C 2.305 179.896 177.584 0.010 0.000 1.169 99 A CA 1.653 53.698 52.037 0.013 0.000 0.635 99 A CB -0.479 18.528 19.000 0.012 0.000 0.810 99 A HN 0.316 nan 8.150 nan 0.000 0.445 100 A N -0.216 122.608 122.820 0.007 0.000 1.854 100 A HA -0.113 4.208 4.320 0.002 0.000 0.214 100 A C 2.238 179.827 177.584 0.009 0.000 1.192 100 A CA 1.548 53.587 52.037 0.005 0.000 0.611 100 A CB -0.537 18.460 19.000 -0.005 0.000 0.832 100 A HN 0.501 nan 8.150 nan 0.000 0.442 101 R N -0.118 120.386 120.500 0.006 0.000 2.105 101 R HA -0.186 4.155 4.340 0.002 0.000 0.239 101 R C 2.277 178.585 176.300 0.014 0.000 1.135 101 R CA 1.967 58.072 56.100 0.009 0.000 0.967 101 R CB -0.228 30.075 30.300 0.004 0.000 0.861 101 R HN 0.560 nan 8.270 nan 0.000 0.442 102 K N -0.359 120.049 120.400 0.013 0.000 2.057 102 K HA -0.099 4.222 4.320 0.002 0.000 0.206 102 K C 1.850 178.459 176.600 0.015 0.000 1.050 102 K CA 1.357 57.652 56.287 0.013 0.000 0.935 102 K CB -0.087 32.421 32.500 0.013 0.000 0.715 102 K HN 0.246 nan 8.250 nan 0.000 0.439 103 A N 1.203 124.032 122.820 0.015 0.000 1.929 103 A HA -0.082 4.239 4.320 0.002 0.000 0.216 103 A C 2.041 179.637 177.584 0.021 0.000 1.176 103 A CA 0.973 53.020 52.037 0.016 0.000 0.628 103 A CB -0.376 18.633 19.000 0.014 0.000 0.816 103 A HN 0.443 nan 8.150 nan 0.000 0.444 104 I N -0.572 120.013 120.570 0.026 0.000 2.500 104 I HA -0.162 4.009 4.170 0.002 0.000 0.252 104 I C 2.125 178.266 176.117 0.039 0.000 1.142 104 I CA 1.170 62.492 61.300 0.037 0.000 1.451 104 I CB -0.096 37.935 38.000 0.051 0.000 1.093 104 I HN 0.412 nan 8.210 nan 0.000 0.430 105 E N 0.418 120.637 120.200 0.033 0.000 2.204 105 E HA -0.209 4.142 4.350 0.002 0.000 0.194 105 E C 1.437 178.052 176.600 0.024 0.000 0.989 105 E CA 1.013 57.431 56.400 0.030 0.000 0.824 105 E CB 0.041 29.755 29.700 0.023 0.000 0.756 105 E HN 0.501 nan 8.360 nan 0.000 0.477 106 D N 0.532 120.944 120.400 0.020 0.000 2.103 106 D HA -0.101 4.540 4.640 0.002 0.000 0.199 106 D C 1.915 178.225 176.300 0.016 0.000 0.978 106 D CA 0.765 54.775 54.000 0.016 0.000 0.829 106 D CB 0.035 40.843 40.800 0.014 0.000 0.981 106 D HN 0.109 nan 8.370 nan 0.000 0.464 107 I N 0.254 120.835 120.570 0.018 0.000 2.353 107 I HA -0.113 4.058 4.170 0.002 0.000 0.248 107 I C 0.919 177.048 176.117 0.020 0.000 1.119 107 I CA 0.897 62.207 61.300 0.017 0.000 1.417 107 I CB -0.717 37.293 38.000 0.017 0.000 1.078 107 I HN -0.056 nan 8.210 nan 0.000 0.421 108 N N 1.623 120.339 118.700 0.027 0.000 2.791 108 N HA 0.185 4.926 4.740 0.002 0.000 0.265 108 N C -1.895 173.638 175.510 0.040 0.000 1.580 108 N CA -1.927 51.143 53.050 0.033 0.000 0.809 108 N CB 0.998 39.509 38.487 0.040 0.000 1.178 108 N HN -0.064 nan 8.380 nan 0.000 0.499 109 P HA -0.044 nan 4.420 nan 0.000 0.218 109 P C 0.402 177.725 177.300 0.038 0.000 1.149 109 P CA 0.977 64.095 63.100 0.031 0.000 0.817 109 P CB 0.708 32.421 31.700 0.022 0.000 0.785 110 D N 0.453 120.876 120.400 0.039 0.000 2.097 110 D HA -0.092 4.549 4.640 0.002 0.000 0.197 110 D C 1.673 178.016 176.300 0.071 0.000 0.984 110 D CA 1.362 55.389 54.000 0.045 0.000 0.826 110 D CB -0.154 40.667 40.800 0.036 0.000 0.973 110 D HN 0.295 nan 8.370 nan 0.000 0.460 111 K N -0.408 120.045 120.400 0.089 0.000 2.438 111 K HA 0.231 4.552 4.320 0.002 0.000 0.206 111 K C 0.760 177.494 176.600 0.224 0.000 1.081 111 K CA -0.136 56.244 56.287 0.155 0.000 1.053 111 K CB 1.729 34.289 32.500 0.099 0.000 0.908 111 K HN -0.060 nan 8.250 nan 0.000 0.556 112 G N 2.075 110.963 108.800 0.147 0.000 2.335 112 G HA2 0.059 4.020 3.960 0.002 0.000 0.268 112 G HA3 0.059 4.020 3.960 0.002 0.000 0.268 112 G C -0.554 174.437 174.900 0.150 0.000 1.228 112 G CA 0.299 45.490 45.100 0.151 0.000 0.968 112 G HN 0.128 nan 8.290 nan 0.000 0.459 113 E N 0.973 121.297 120.200 0.205 0.000 2.408 113 E HA 0.392 4.744 4.350 0.002 0.000 0.275 113 E C -0.744 175.870 176.600 0.024 0.000 0.935 113 E CA -0.949 55.478 56.400 0.045 0.000 0.775 113 E CB 2.103 31.711 29.700 -0.153 0.000 1.277 113 E HN 0.201 nan 8.360 nan 0.000 0.455 114 I N 1.602 122.141 120.570 -0.052 0.000 2.525 114 I HA 0.284 4.455 4.170 0.002 0.000 0.301 114 I C -0.293 175.747 176.117 -0.129 0.000 0.992 114 I CA -0.518 60.747 61.300 -0.058 0.000 1.162 114 I CB 1.557 39.525 38.000 -0.053 0.000 1.332 114 I HN 0.465 nan 8.210 nan 0.000 0.458 115 Q N 3.687 123.414 119.800 -0.121 0.000 2.340 115 Q HA 0.516 4.857 4.340 0.002 0.000 0.268 115 Q C -1.092 174.784 176.000 -0.207 0.000 1.031 115 Q CA -0.802 54.904 55.803 -0.161 0.000 0.804 115 Q CB 3.193 31.865 28.738 -0.111 0.000 1.286 115 Q HN 0.347 nan 8.270 nan 0.000 0.448 116 V N 2.484 122.207 119.914 -0.318 0.000 2.461 116 V HA 0.126 4.247 4.120 0.002 0.000 0.275 116 V C 0.197 176.042 176.094 -0.415 0.000 1.047 116 V CA -0.394 61.591 62.300 -0.525 0.000 0.955 116 V CB 1.045 32.256 31.823 -1.020 0.000 0.988 116 V HN 0.653 nan 8.190 nan 0.000 0.471 117 E N 4.865 124.879 120.200 -0.310 0.000 2.167 117 E HA 0.359 4.710 4.350 0.002 0.000 0.284 117 E C -0.845 175.614 176.600 -0.234 0.000 1.016 117 E CA -0.355 55.944 56.400 -0.168 0.000 0.817 117 E CB 1.741 31.431 29.700 -0.016 0.000 1.080 117 E HN 0.529 nan 8.360 nan 0.000 0.397 118 L N 4.780 125.808 121.223 -0.325 0.000 2.259 118 L HA 0.306 4.647 4.340 0.002 0.000 0.288 118 L C -0.772 175.849 176.870 -0.416 0.000 1.051 118 L CA -0.356 54.225 54.840 -0.431 0.000 0.824 118 L CB -0.055 41.608 42.059 -0.661 0.000 1.206 118 L HN 0.408 nan 8.230 nan 0.000 0.429 119 Y N 1.567 121.820 120.300 -0.077 0.000 2.442 119 Y HA 0.606 5.156 4.550 0.001 0.000 0.344 119 Y C 0.895 176.839 175.900 0.074 0.000 0.976 119 Y CA 0.106 58.170 58.100 -0.059 0.000 1.040 119 Y CB 2.158 40.531 38.460 -0.146 0.000 1.228 119 Y HN 0.728 nan 8.280 nan 0.000 0.451 120 G N 2.534 111.461 108.800 0.212 0.000 2.582 120 G HA2 -0.293 3.668 3.960 0.002 0.000 0.288 120 G HA3 -0.293 3.668 3.960 0.002 0.000 0.288 120 G C -0.523 174.453 174.900 0.128 0.000 1.247 120 G CA 0.208 45.388 45.100 0.134 0.000 0.972 120 G HN 0.591 nan 8.290 nan 0.000 0.557 121 D N 2.062 122.503 120.400 0.069 0.000 2.619 121 D HA 0.273 4.914 4.640 0.002 0.000 0.224 121 D C 1.060 177.374 176.300 0.024 0.000 1.133 121 D CA 0.010 53.990 54.000 -0.034 0.000 1.017 121 D CB -0.533 40.240 40.800 -0.044 0.000 1.077 121 D HN 0.503 nan 8.370 nan 0.000 0.503 122 W N 1.295 122.590 121.300 -0.007 0.000 2.141 122 W HA 0.484 5.145 4.660 0.002 0.000 0.354 122 W C 0.109 176.553 176.519 -0.125 0.000 1.297 122 W CA -0.701 56.643 57.345 -0.001 0.000 1.380 122 W CB -0.297 29.230 29.460 0.111 0.000 1.168 122 W HN 0.052 nan 8.180 nan 0.000 0.639 123 T N -2.348 112.245 114.554 0.065 0.000 2.901 123 T HA 0.342 4.693 4.350 0.002 0.000 0.293 123 T C 0.075 174.735 174.700 -0.066 0.000 1.084 123 T CA -0.583 61.410 62.100 -0.179 0.000 1.008 123 T CB 1.577 70.384 68.868 -0.102 0.000 1.170 123 T HN 0.341 nan 8.240 nan 0.000 0.509 124 Y N 0.462 120.804 120.300 0.070 0.000 2.439 124 Y HA 0.032 4.583 4.550 0.002 0.000 0.292 124 Y C 2.236 178.130 175.900 -0.011 0.000 1.130 124 Y CA 0.870 59.031 58.100 0.100 0.000 1.254 124 Y CB -0.403 38.111 38.460 0.090 0.000 1.000 124 Y HN 0.658 nan 8.280 nan 0.000 0.554 125 D N -0.266 120.176 120.400 0.070 0.000 2.123 125 D HA -0.165 4.476 4.640 0.002 0.000 0.200 125 D C 1.935 178.136 176.300 -0.166 0.000 0.976 125 D CA 0.992 54.979 54.000 -0.021 0.000 0.831 125 D CB -0.307 40.484 40.800 -0.014 0.000 0.974 125 D HN 0.402 nan 8.370 nan 0.000 0.469 126 Q N 0.689 120.338 119.800 -0.252 0.000 2.045 126 Q HA -0.185 4.156 4.340 0.002 0.000 0.206 126 Q C 2.243 177.490 176.000 -1.255 0.000 0.991 126 Q CA 1.984 57.439 55.803 -0.580 0.000 0.851 126 Q CB -0.179 28.322 28.738 -0.394 0.000 0.911 126 Q HN 0.236 nan 8.270 nan 0.000 0.418 127 A N 0.238 122.496 122.820 -0.938 0.000 1.917 127 A HA -0.307 4.014 4.320 0.002 0.000 0.219 127 A C 1.984 179.517 177.584 -0.086 0.000 1.182 127 A CA 1.901 53.573 52.037 -0.609 0.000 0.633 127 A CB -0.696 18.346 19.000 0.071 0.000 0.819 127 A HN 0.356 nan 8.150 nan 0.000 0.448 128 Q N -0.225 119.526 119.800 -0.082 0.000 2.124 128 Q HA -0.172 4.169 4.340 0.002 0.000 0.202 128 Q C 2.045 178.010 176.000 -0.058 0.000 0.977 128 Q CA 2.139 57.932 55.803 -0.016 0.000 0.850 128 Q CB -0.445 28.289 28.738 -0.007 0.000 0.901 128 Q HN 0.774 nan 8.270 nan 0.000 0.429 129 Q N -1.519 118.179 119.800 -0.172 0.000 2.224 129 Q HA -0.127 4.214 4.340 0.002 0.000 0.203 129 Q C 1.480 177.521 176.000 0.069 0.000 0.970 129 Q CA 1.207 56.958 55.803 -0.086 0.000 0.865 129 Q CB -0.105 28.564 28.738 -0.115 0.000 0.922 129 Q HN 0.489 nan 8.270 nan 0.000 0.445 130 W N 0.554 121.932 121.300 0.129 0.000 2.407 130 W HA -0.045 4.616 4.660 0.001 0.000 0.305 130 W C 1.818 178.374 176.519 0.063 0.000 1.196 130 W CA 0.391 57.815 57.345 0.132 0.000 1.311 130 W CB -1.063 28.535 29.460 0.231 0.000 1.135 130 W HN 0.170 nan 8.180 nan 0.000 0.514 131 L N 0.542 121.888 121.223 0.204 0.000 1.997 131 L HA -0.284 4.057 4.340 0.002 0.000 0.216 131 L C 2.153 179.011 176.870 -0.020 0.000 1.074 131 L CA 1.813 56.612 54.840 -0.069 0.000 0.763 131 L CB -1.082 40.861 42.059 -0.194 0.000 0.890 131 L HN -0.071 nan 8.230 nan 0.000 0.434 132 D N 0.212 120.619 120.400 0.011 0.000 2.178 132 D HA -0.145 4.496 4.640 0.002 0.000 0.201 132 D C 2.033 178.351 176.300 0.030 0.000 0.980 132 D CA 1.447 55.452 54.000 0.009 0.000 0.842 132 D CB -0.095 40.709 40.800 0.008 0.000 0.948 132 D HN 0.368 nan 8.370 nan 0.000 0.472 133 A N 0.049 122.913 122.820 0.074 0.000 2.239 133 A HA 0.332 4.653 4.320 0.002 0.000 0.209 133 A C 1.799 179.412 177.584 0.048 0.000 1.171 133 A CA 1.109 53.193 52.037 0.079 0.000 0.768 133 A CB -0.448 18.634 19.000 0.137 0.000 0.790 133 A HN 0.279 nan 8.150 nan 0.000 0.478 134 G N -1.151 107.662 108.800 0.023 0.000 2.136 134 G HA2 -0.219 3.742 3.960 0.002 0.000 0.242 134 G HA3 -0.219 3.742 3.960 0.002 0.000 0.242 134 G C 0.008 174.897 174.900 -0.019 0.000 0.989 134 G CA 0.294 45.387 45.100 -0.012 0.000 0.682 134 G HN 0.517 nan 8.290 nan 0.000 0.522 135 I N 1.673 122.256 120.570 0.022 0.000 2.330 135 I HA 0.424 4.595 4.170 0.002 0.000 0.289 135 I C 1.044 177.181 176.117 0.032 0.000 1.001 135 I CA 0.006 61.323 61.300 0.027 0.000 1.193 135 I CB 1.816 39.856 38.000 0.067 0.000 1.345 135 I HN 0.181 nan 8.210 nan 0.000 0.461 136 S N 3.654 119.317 115.700 -0.062 0.000 2.730 136 S HA 0.278 4.749 4.470 0.002 0.000 0.244 136 S C 0.228 174.850 174.600 0.037 0.000 1.022 136 S CA -0.581 57.522 58.200 -0.162 0.000 1.014 136 S CB 0.140 63.167 63.200 -0.288 0.000 0.963 136 S HN 0.613 nan 8.310 nan 0.000 0.540 137 Q N 1.268 121.088 119.800 0.033 0.000 2.293 137 Q HA 0.775 5.116 4.340 0.002 0.000 0.261 137 Q C -1.062 174.927 176.000 -0.019 0.000 0.960 137 Q CA -0.485 55.284 55.803 -0.055 0.000 0.882 137 Q CB 2.072 30.631 28.738 -0.299 0.000 1.275 137 Q HN 0.476 nan 8.270 nan 0.000 0.445 138 A N 3.242 126.011 122.820 -0.085 0.000 2.393 138 A HA 0.695 5.016 4.320 0.002 0.000 0.306 138 A C -0.982 176.485 177.584 -0.194 0.000 1.050 138 A CA -0.636 51.228 52.037 -0.288 0.000 0.724 138 A CB 0.948 19.577 19.000 -0.618 0.000 1.248 138 A HN 0.729 nan 8.150 nan 0.000 0.424 139 I N 2.291 122.745 120.570 -0.193 0.000 2.354 139 I HA 0.212 4.383 4.170 0.002 0.000 0.286 139 I C -0.886 175.180 176.117 -0.085 0.000 1.007 139 I CA -0.392 60.842 61.300 -0.110 0.000 1.167 139 I CB 1.113 39.076 38.000 -0.061 0.000 1.320 139 I HN 0.706 nan 8.210 nan 0.000 0.458 140 Y N 6.647 126.859 120.300 -0.146 0.000 2.359 140 Y HA 0.293 4.844 4.550 0.001 0.000 0.334 140 Y C -0.060 175.826 175.900 -0.024 0.000 1.058 140 Y CA 0.069 58.138 58.100 -0.052 0.000 1.244 140 Y CB 0.318 38.814 38.460 0.061 0.000 1.187 140 Y HN 0.459 nan 8.280 nan 0.000 0.510 141 H N 4.897 123.549 119.070 -0.696 0.000 2.457 141 H HA 0.178 4.734 4.556 0.001 0.000 0.335 141 H C -0.903 174.063 175.328 -0.603 0.000 1.115 141 H CA -0.846 54.918 56.048 -0.473 0.000 1.219 141 H CB 2.011 31.343 29.762 -0.717 0.000 1.471 141 H HN 0.537 nan 8.280 nan 0.000 0.491 142 Q N 1.723 121.372 119.800 -0.252 0.000 2.296 142 Q HA 0.108 4.449 4.340 0.002 0.000 0.257 142 Q C -0.253 175.723 176.000 -0.041 0.000 0.942 142 Q CA -0.391 55.176 55.803 -0.393 0.000 0.939 142 Q CB 0.946 29.181 28.738 -0.838 0.000 1.198 142 Q HN 0.636 nan 8.270 nan 0.000 0.429 143 S N 3.589 119.266 115.700 -0.037 0.000 2.546 143 S HA -0.024 4.447 4.470 0.002 0.000 0.290 143 S C 1.205 175.882 174.600 0.128 0.000 1.290 143 S CA 0.249 58.527 58.200 0.129 0.000 1.069 143 S CB 0.440 63.740 63.200 0.167 0.000 0.846 143 S HN 0.834 nan 8.310 nan 0.000 0.495 144 R N 3.511 124.117 120.500 0.177 0.000 2.081 144 R HA -0.112 4.229 4.340 0.002 0.000 0.235 144 R C 0.836 177.192 176.300 0.093 0.000 1.131 144 R CA 1.890 58.073 56.100 0.139 0.000 0.960 144 R CB -0.705 29.678 30.300 0.138 0.000 0.856 144 R HN 0.582 nan 8.270 nan 0.000 0.436 145 D N 1.315 121.760 120.400 0.076 0.000 2.144 145 D HA -0.079 4.562 4.640 0.002 0.000 0.200 145 D C 1.976 178.300 176.300 0.039 0.000 0.978 145 D CA 1.650 55.678 54.000 0.047 0.000 0.833 145 D CB -0.186 40.631 40.800 0.028 0.000 0.961 145 D HN 0.479 nan 8.370 nan 0.000 0.470 146 A N 0.564 123.407 122.820 0.039 0.000 1.968 146 A HA -0.057 4.264 4.320 0.002 0.000 0.217 146 A C 2.348 179.944 177.584 0.020 0.000 1.169 146 A CA 0.644 52.693 52.037 0.019 0.000 0.638 146 A CB -0.600 18.400 19.000 0.001 0.000 0.812 146 A HN 0.169 nan 8.150 nan 0.000 0.446 147 L N -0.585 120.660 121.223 0.037 0.000 2.056 147 L HA -0.119 4.222 4.340 0.002 0.000 0.207 147 L C 2.329 179.236 176.870 0.062 0.000 1.078 147 L CA 0.841 55.716 54.840 0.059 0.000 0.749 147 L CB -0.520 41.605 42.059 0.110 0.000 0.901 147 L HN 0.329 nan 8.230 nan 0.000 0.433 148 L N -0.209 121.049 121.223 0.058 0.000 2.261 148 L HA -0.167 4.174 4.340 0.002 0.000 0.216 148 L C 2.173 179.064 176.870 0.036 0.000 1.114 148 L CA 0.869 55.738 54.840 0.048 0.000 0.777 148 L CB -0.536 41.548 42.059 0.042 0.000 0.910 148 L HN 0.268 nan 8.230 nan 0.000 0.440 149 A N -1.225 121.614 122.820 0.031 0.000 2.423 149 A HA 0.487 4.808 4.320 0.002 0.000 0.246 149 A C 1.509 179.105 177.584 0.021 0.000 1.278 149 A CA 0.562 52.613 52.037 0.022 0.000 0.903 149 A CB 0.160 19.170 19.000 0.016 0.000 0.997 149 A HN 0.453 nan 8.150 nan 0.000 0.510 150 G N -0.936 107.880 108.800 0.027 0.000 2.278 150 G HA2 -0.166 3.795 3.960 0.002 0.000 0.210 150 G HA3 -0.166 3.795 3.960 0.002 0.000 0.210 150 G C 0.010 174.925 174.900 0.025 0.000 1.000 150 G CA -0.056 45.059 45.100 0.026 0.000 0.635 150 G HN 0.366 nan 8.290 nan 0.000 0.495 151 E N 1.933 122.142 120.200 0.015 0.000 2.467 151 E HA 0.383 4.734 4.350 0.002 0.000 0.264 151 E C 0.609 177.218 176.600 0.015 0.000 1.020 151 E CA 1.437 57.836 56.400 -0.002 0.000 0.945 151 E CB 0.798 30.480 29.700 -0.031 0.000 0.942 151 E HN 0.707 nan 8.360 nan 0.000 0.449 152 T N -1.500 113.060 114.554 0.010 0.000 2.896 152 T HA 0.403 4.754 4.350 0.002 0.000 0.297 152 T C -0.573 174.156 174.700 0.048 0.000 1.108 152 T CA -0.944 61.198 62.100 0.071 0.000 1.004 152 T CB 0.484 69.413 68.868 0.102 0.000 1.159 152 T HN 0.359 nan 8.240 nan 0.000 0.499 153 W N 0.992 122.352 121.300 0.099 0.000 2.251 153 W HA 0.524 5.186 4.660 0.003 0.000 0.327 153 W C 0.973 177.524 176.519 0.053 0.000 1.361 153 W CA 0.968 58.380 57.345 0.111 0.000 1.234 153 W CB 0.512 30.053 29.460 0.134 0.000 1.212 153 W HN 1.194 nan 8.180 nan 0.000 0.557 154 G N 1.466 110.409 108.800 0.239 0.000 3.058 154 G HA2 0.193 4.154 3.960 0.002 0.000 0.282 154 G HA3 0.193 4.154 3.960 0.002 0.000 0.282 154 G C -0.115 174.849 174.900 0.106 0.000 1.248 154 G CA -0.518 44.661 45.100 0.131 0.000 0.822 154 G HN 0.403 nan 8.290 nan 0.000 0.579 155 E N -0.176 120.061 120.200 0.062 0.000 2.158 155 E HA 0.017 4.368 4.350 0.002 0.000 0.191 155 E C 2.840 179.478 176.600 0.063 0.000 0.982 155 E CA 1.101 57.530 56.400 0.049 0.000 0.823 155 E CB -0.024 29.694 29.700 0.030 0.000 0.766 155 E HN 0.484 nan 8.360 nan 0.000 0.468 156 K N 1.470 121.907 120.400 0.062 0.000 2.113 156 K HA -0.245 4.076 4.320 0.002 0.000 0.208 156 K C 1.544 178.198 176.600 0.090 0.000 1.047 156 K CA 2.090 58.415 56.287 0.064 0.000 0.928 156 K CB -0.839 31.690 32.500 0.049 0.000 0.716 156 K HN 0.110 nan 8.250 nan 0.000 0.446 157 D N 0.071 120.542 120.400 0.119 0.000 2.103 157 D HA -0.035 4.606 4.640 0.002 0.000 0.199 157 D C 2.033 178.382 176.300 0.081 0.000 0.978 157 D CA 0.907 54.989 54.000 0.136 0.000 0.829 157 D CB -0.081 40.903 40.800 0.307 0.000 0.981 157 D HN 0.312 nan 8.370 nan 0.000 0.464 158 L N 1.043 122.355 121.223 0.147 0.000 2.046 158 L HA -0.206 4.135 4.340 0.002 0.000 0.208 158 L C 1.809 178.745 176.870 0.110 0.000 1.077 158 L CA 1.278 56.203 54.840 0.142 0.000 0.747 158 L CB -0.275 41.809 42.059 0.042 0.000 0.896 158 L HN 0.016 nan 8.230 nan 0.000 0.432 159 N N -0.503 118.247 118.700 0.083 0.000 2.120 159 N HA -0.218 4.523 4.740 0.002 0.000 0.188 159 N C 1.714 177.293 175.510 0.116 0.000 1.024 159 N CA 1.256 54.357 53.050 0.086 0.000 0.852 159 N CB 0.033 38.564 38.487 0.074 0.000 1.003 159 N HN 0.277 nan 8.380 nan 0.000 0.424 160 K N 0.474 120.941 120.400 0.112 0.000 2.025 160 K HA -0.059 4.262 4.320 0.002 0.000 0.207 160 K C 1.989 178.683 176.600 0.157 0.000 1.049 160 K CA 0.905 57.323 56.287 0.218 0.000 0.933 160 K CB -0.192 32.434 32.500 0.210 0.000 0.714 160 K HN 0.013 nan 8.250 nan 0.000 0.438 161 V N 2.058 121.946 119.914 -0.043 0.000 2.287 161 V HA -0.291 3.830 4.120 0.002 0.000 0.248 161 V C 2.130 178.290 176.094 0.111 0.000 1.053 161 V CA 1.780 64.089 62.300 0.015 0.000 1.027 161 V CB -0.434 31.435 31.823 0.077 0.000 0.646 161 V HN 0.308 nan 8.190 nan 0.000 0.447 162 K N -0.377 120.098 120.400 0.126 0.000 2.063 162 K HA -0.205 4.116 4.320 0.002 0.000 0.208 162 K C 2.398 179.059 176.600 0.101 0.000 1.048 162 K CA 1.244 57.601 56.287 0.116 0.000 0.928 162 K CB -0.214 32.346 32.500 0.100 0.000 0.713 162 K HN 0.217 nan 8.250 nan 0.000 0.442 163 K N 1.243 121.709 120.400 0.110 0.000 2.025 163 K HA -0.055 4.266 4.320 0.002 0.000 0.207 163 K C 2.135 178.823 176.600 0.148 0.000 1.049 163 K CA 1.087 57.409 56.287 0.059 0.000 0.933 163 K CB -0.313 32.161 32.500 -0.043 0.000 0.714 163 K HN 0.111 nan 8.250 nan 0.000 0.438 164 L N 0.630 122.017 121.223 0.273 0.000 2.079 164 L HA -0.210 4.131 4.340 0.002 0.000 0.210 164 L C 2.456 179.509 176.870 0.305 0.000 1.081 164 L CA 1.108 56.142 54.840 0.323 0.000 0.752 164 L CB -0.361 41.801 42.059 0.172 0.000 0.896 164 L HN 0.137 nan 8.230 nan 0.000 0.433 165 I N -0.521 120.158 120.570 0.182 0.000 2.163 165 I HA -0.294 3.877 4.170 0.002 0.000 0.240 165 I C 2.660 178.833 176.117 0.094 0.000 1.081 165 I CA 1.344 62.719 61.300 0.126 0.000 1.353 165 I CB -0.279 37.777 38.000 0.093 0.000 1.054 165 I HN 0.315 nan 8.210 nan 0.000 0.407 166 E N 0.985 121.235 120.200 0.082 0.000 2.097 166 E HA -0.278 4.073 4.350 0.002 0.000 0.196 166 E C 2.307 178.930 176.600 0.038 0.000 1.000 166 E CA 1.538 57.965 56.400 0.045 0.000 0.804 166 E CB -0.063 29.652 29.700 0.026 0.000 0.740 166 E HN 0.417 nan 8.360 nan 0.000 0.454 167 M N -1.353 118.298 119.600 0.084 0.000 2.358 167 M HA -0.049 4.432 4.480 0.002 0.000 0.264 167 M C 1.417 177.708 176.300 -0.014 0.000 1.064 167 M CA 1.359 56.704 55.300 0.075 0.000 1.093 167 M CB 0.445 33.173 32.600 0.213 0.000 1.401 167 M HN 0.424 nan 8.290 nan 0.000 0.440 168 G N -0.671 108.121 108.800 -0.013 0.000 2.205 168 G HA2 -0.168 3.793 3.960 0.002 0.000 0.180 168 G HA3 -0.168 3.793 3.960 0.002 0.000 0.180 168 G C -0.137 174.630 174.900 -0.222 0.000 1.004 168 G CA -0.829 44.188 45.100 -0.137 0.000 0.670 168 G HN 0.280 nan 8.290 nan 0.000 0.496 169 F N 1.650 121.576 119.950 -0.039 0.000 2.429 169 F HA 0.557 5.086 4.527 0.003 0.000 0.348 169 F C 1.442 177.153 175.800 -0.149 0.000 1.109 169 F CA -0.214 57.737 58.000 -0.082 0.000 1.232 169 F CB 0.652 39.633 39.000 -0.032 0.000 1.157 169 F HN -0.104 nan 8.300 nan 0.000 0.564 170 R N 1.913 122.354 120.500 -0.099 0.000 2.248 170 R HA 0.413 4.754 4.340 0.002 0.000 0.328 170 R C -1.142 175.111 176.300 -0.078 0.000 1.067 170 R CA -0.384 55.547 56.100 -0.282 0.000 0.924 170 R CB 0.674 30.417 30.300 -0.929 0.000 1.013 170 R HN 0.355 nan 8.270 nan 0.000 0.454 171 V N 2.640 122.565 119.914 0.018 0.000 2.435 171 V HA 0.244 4.365 4.120 0.002 0.000 0.290 171 V C 0.016 176.094 176.094 -0.026 0.000 1.030 171 V CA -0.550 61.752 62.300 0.004 0.000 0.881 171 V CB 1.940 33.759 31.823 -0.008 0.000 0.983 171 V HN 0.738 nan 8.190 nan 0.000 0.445 172 S N 3.187 118.852 115.700 -0.058 0.000 2.489 172 S HA 0.644 5.115 4.470 0.002 0.000 0.291 172 S C -0.284 174.198 174.600 -0.197 0.000 1.151 172 S CA -0.543 57.558 58.200 -0.165 0.000 1.082 172 S CB 1.683 64.825 63.200 -0.097 0.000 1.019 172 S HN 0.847 nan 8.310 nan 0.000 0.492 173 V N 1.256 120.962 119.914 -0.347 0.000 2.581 173 V HA 0.959 5.080 4.120 0.002 0.000 0.303 173 V C -0.266 175.767 176.094 -0.102 0.000 1.041 173 V CA -0.108 62.086 62.300 -0.176 0.000 0.907 173 V CB 1.586 33.209 31.823 -0.334 0.000 0.994 173 V HN 0.778 nan 8.190 nan 0.000 0.442 174 T N 2.400 116.976 114.554 0.037 0.000 2.853 174 T HA 0.801 5.152 4.350 0.002 0.000 0.311 174 T C -0.399 174.462 174.700 0.268 0.000 1.307 174 T CA 0.274 62.375 62.100 0.001 0.000 1.019 174 T CB 1.300 70.017 68.868 -0.251 0.000 1.264 174 T HN 2.652 nan 8.240 nan 0.000 0.497 175 G N 0.783 109.747 108.800 0.273 0.000 3.220 175 G HA2 0.436 4.397 3.960 0.002 0.000 0.636 175 G HA3 0.436 4.397 3.960 0.002 0.000 0.636 175 G C 0.686 175.876 174.900 0.483 0.000 1.226 175 G CA 0.275 45.607 45.100 0.386 0.000 1.177 175 G HN 1.902 nan 8.290 nan 0.000 0.527 176 G N 0.438 109.418 108.800 0.300 0.000 2.421 176 G HA2 -0.144 3.817 3.960 0.002 0.000 0.300 176 G HA3 -0.144 3.817 3.960 0.002 0.000 0.300 176 G C 0.642 175.702 174.900 0.267 0.000 0.974 176 G CA 0.805 46.064 45.100 0.266 0.000 1.062 176 G HN 1.454 nan 8.290 nan 0.000 0.514 177 L N 0.827 122.175 121.223 0.208 0.000 2.367 177 L HA 0.460 4.801 4.340 0.002 0.000 0.275 177 L C 1.116 178.161 176.870 0.291 0.000 1.129 177 L CA 0.015 54.954 54.840 0.164 0.000 0.839 177 L CB 1.061 43.196 42.059 0.127 0.000 1.133 177 L HN 0.460 nan 8.230 nan 0.000 0.453 178 S N 1.120 116.923 115.700 0.172 0.000 2.739 178 S HA 0.306 4.777 4.470 0.002 0.000 0.306 178 S C 0.875 175.329 174.600 -0.242 0.000 1.115 178 S CA -0.408 57.817 58.200 0.042 0.000 0.985 178 S CB 1.703 64.894 63.200 -0.016 0.000 1.133 178 S HN 0.488 nan 8.310 nan 0.000 0.541 179 V N -1.096 118.413 119.914 -0.675 0.000 2.720 179 V HA -0.104 4.017 4.120 0.002 0.000 0.256 179 V C 1.160 177.081 176.094 -0.288 0.000 1.082 179 V CA 2.041 63.942 62.300 -0.665 0.000 1.101 179 V CB -1.008 30.399 31.823 -0.692 0.000 0.693 179 V HN 0.783 nan 8.190 nan 0.000 0.479 180 D N 0.838 121.119 120.400 -0.197 0.000 2.234 180 D HA -0.070 4.572 4.640 0.002 0.000 0.205 180 D C 2.323 178.574 176.300 -0.082 0.000 0.962 180 D CA 1.802 55.732 54.000 -0.116 0.000 0.855 180 D CB -0.041 40.710 40.800 -0.082 0.000 0.951 180 D HN 0.704 nan 8.370 nan 0.000 0.500 181 T N -0.690 113.820 114.554 -0.073 0.000 3.085 181 T HA 0.007 4.358 4.350 0.002 0.000 0.263 181 T C 2.086 176.776 174.700 -0.017 0.000 1.127 181 T CA 0.223 62.285 62.100 -0.063 0.000 1.103 181 T CB -0.169 68.638 68.868 -0.102 0.000 0.921 181 T HN 0.067 nan 8.240 nan 0.000 0.510 182 L N 0.616 121.816 121.223 -0.038 0.000 2.017 182 L HA -0.065 4.276 4.340 0.002 0.000 0.208 182 L C 2.744 179.700 176.870 0.142 0.000 1.073 182 L CA 1.808 56.653 54.840 0.008 0.000 0.745 182 L CB -0.482 41.487 42.059 -0.150 0.000 0.894 182 L HN 0.393 nan 8.230 nan 0.000 0.432 183 K N 0.793 121.187 120.400 -0.011 0.000 2.362 183 K HA -0.115 4.206 4.320 0.002 0.000 0.200 183 K C 1.644 178.194 176.600 -0.083 0.000 1.046 183 K CA 1.248 57.489 56.287 -0.078 0.000 0.952 183 K CB -0.898 31.538 32.500 -0.106 0.000 0.753 183 K HN 0.246 nan 8.250 nan 0.000 0.466 184 L N -0.457 120.700 121.223 -0.110 0.000 2.450 184 L HA 0.012 4.353 4.340 0.002 0.000 0.224 184 L C 0.972 177.644 176.870 -0.330 0.000 1.149 184 L CA 0.700 55.395 54.840 -0.242 0.000 0.816 184 L CB -0.469 41.386 42.059 -0.338 0.000 0.932 184 L HN 0.065 nan 8.230 nan 0.000 0.449 185 F N -0.601 119.431 119.950 0.137 0.000 2.664 185 F HA 0.176 4.704 4.527 0.002 0.000 0.303 185 F C 1.331 177.265 175.800 0.222 0.000 1.092 185 F CA -0.698 57.480 58.000 0.298 0.000 1.305 185 F CB -0.094 39.277 39.000 0.619 0.000 1.054 185 F HN 0.005 nan 8.300 nan 0.000 0.565 186 E N 0.392 120.597 120.200 0.009 0.000 2.442 186 E HA 0.226 4.577 4.350 0.002 0.000 0.262 186 E C 1.402 177.949 176.600 -0.090 0.000 1.004 186 E CA 0.949 57.167 56.400 -0.303 0.000 0.928 186 E CB 0.419 29.928 29.700 -0.318 0.000 0.937 186 E HN 0.520 nan 8.360 nan 0.000 0.446 187 G N 2.611 111.331 108.800 -0.134 0.000 2.184 187 G HA2 -0.272 3.689 3.960 0.002 0.000 0.264 187 G HA3 -0.272 3.689 3.960 0.002 0.000 0.264 187 G C 0.087 175.108 174.900 0.203 0.000 0.975 187 G CA 0.319 45.442 45.100 0.039 0.000 0.642 187 G HN 0.477 nan 8.290 nan 0.000 0.536 188 V N 0.875 121.008 119.914 0.364 0.000 2.439 188 V HA 0.456 4.577 4.120 0.002 0.000 0.282 188 V C 0.571 176.942 176.094 0.461 0.000 1.039 188 V CA 0.014 62.548 62.300 0.390 0.000 0.913 188 V CB 1.771 33.843 31.823 0.415 0.000 0.983 188 V HN 0.267 nan 8.190 nan 0.000 0.460 189 D N 3.822 124.379 120.400 0.261 0.000 3.032 189 D HA 0.091 4.732 4.640 0.002 0.000 0.241 189 D C 0.202 176.519 176.300 0.029 0.000 1.196 189 D CA 0.035 54.131 54.000 0.161 0.000 0.927 189 D CB -0.098 40.774 40.800 0.120 0.000 1.129 189 D HN 0.291 nan 8.370 nan 0.000 0.458 190 V N 2.533 122.404 119.914 -0.072 0.000 2.617 190 V HA -0.125 3.997 4.120 0.002 0.000 0.304 190 V C 1.306 177.195 176.094 -0.342 0.000 1.040 190 V CA 0.177 62.270 62.300 -0.345 0.000 1.149 190 V CB 0.349 31.698 31.823 -0.790 0.000 0.914 190 V HN 0.353 nan 8.190 nan 0.000 0.487 191 F N 4.189 123.898 119.950 -0.401 0.000 2.179 191 F HA 0.118 4.646 4.527 0.001 0.000 0.292 191 F C 1.076 176.677 175.800 -0.331 0.000 1.089 191 F CA 1.066 58.886 58.000 -0.300 0.000 1.295 191 F CB 0.359 39.233 39.000 -0.209 0.000 1.041 191 F HN 0.505 nan 8.300 nan 0.000 0.487 192 T N 0.439 114.631 114.554 -0.603 0.000 2.933 192 T HA 0.385 4.736 4.350 0.002 0.000 0.305 192 T C -1.549 172.772 174.700 -0.632 0.000 1.092 192 T CA -0.308 61.422 62.100 -0.617 0.000 1.008 192 T CB 1.571 70.152 68.868 -0.480 0.000 1.102 192 T HN -0.171 nan 8.240 nan 0.000 0.469 193 F N 2.006 121.758 119.950 -0.329 0.000 2.420 193 F HA 0.622 5.150 4.527 0.001 0.000 0.342 193 F C 0.227 175.864 175.800 -0.271 0.000 1.113 193 F CA -1.063 56.758 58.000 -0.297 0.000 1.059 193 F CB 0.981 39.822 39.000 -0.265 0.000 1.128 193 F HN 0.333 nan 8.300 nan 0.000 0.475 194 I N 3.404 123.934 120.570 -0.066 0.000 2.355 194 I HA 0.553 4.724 4.170 0.002 0.000 0.288 194 I C -0.395 175.626 176.117 -0.160 0.000 0.999 194 I CA -0.526 60.702 61.300 -0.121 0.000 1.163 194 I CB 1.278 39.217 38.000 -0.102 0.000 1.316 194 I HN 0.648 nan 8.210 nan 0.000 0.454 195 A N 4.521 127.170 122.820 -0.285 0.000 2.331 195 A HA 0.797 5.118 4.320 0.002 0.000 0.320 195 A C 0.420 177.879 177.584 -0.208 0.000 1.138 195 A CA -0.259 51.563 52.037 -0.359 0.000 0.790 195 A CB 1.231 19.670 19.000 -0.935 0.000 1.206 195 A HN 0.822 nan 8.150 nan 0.000 0.470 196 G N 0.857 109.597 108.800 -0.099 0.000 2.543 196 G HA2 0.113 4.074 3.960 0.002 0.000 0.221 196 G HA3 0.113 4.074 3.960 0.002 0.000 0.221 196 G C 1.191 176.071 174.900 -0.034 0.000 1.902 196 G CA 0.061 45.130 45.100 -0.051 0.000 0.838 196 G HN 0.674 nan 8.290 nan 0.000 0.650 197 R N 0.281 120.778 120.500 -0.004 0.000 2.091 197 R HA -0.035 4.307 4.340 0.002 0.000 0.238 197 R C 2.693 179.027 176.300 0.057 0.000 1.136 197 R CA 1.171 57.277 56.100 0.011 0.000 0.959 197 R CB -0.675 29.640 30.300 0.024 0.000 0.856 197 R HN 0.395 nan 8.270 nan 0.000 0.437 198 G N 0.539 109.404 108.800 0.108 0.000 2.532 198 G HA2 -0.240 3.721 3.960 0.002 0.000 0.222 198 G HA3 -0.240 3.721 3.960 0.002 0.000 0.222 198 G C 1.294 176.336 174.900 0.236 0.000 1.102 198 G CA 0.961 46.197 45.100 0.226 0.000 0.742 198 G HN 0.252 nan 8.290 nan 0.000 0.577 199 I N 0.015 120.648 120.570 0.104 0.000 3.136 199 I HA -0.013 4.158 4.170 0.002 0.000 0.262 199 I C 3.015 179.170 176.117 0.063 0.000 1.132 199 I CA 1.186 62.535 61.300 0.081 0.000 1.450 199 I CB -0.387 37.609 38.000 -0.006 0.000 1.315 199 I HN 0.192 nan 8.210 nan 0.000 0.460 200 T N -1.533 113.046 114.554 0.041 0.000 2.803 200 T HA -0.164 4.187 4.350 0.002 0.000 0.269 200 T C 1.392 176.119 174.700 0.046 0.000 1.052 200 T CA 1.408 63.543 62.100 0.059 0.000 1.136 200 T CB -0.301 68.555 68.868 -0.021 0.000 0.864 200 T HN 0.301 nan 8.240 nan 0.000 0.467 201 E N 0.657 120.874 120.200 0.030 0.000 2.501 201 E HA 0.523 4.875 4.350 0.002 0.000 0.201 201 E C 0.632 177.259 176.600 0.044 0.000 1.016 201 E CA -0.365 56.052 56.400 0.030 0.000 0.920 201 E CB 0.443 30.152 29.700 0.015 0.000 1.023 201 E HN 0.672 nan 8.360 nan 0.000 0.474 202 A N 1.057 123.911 122.820 0.057 0.000 2.386 202 A HA 0.366 4.687 4.320 0.002 0.000 0.248 202 A C 1.599 179.211 177.584 0.045 0.000 1.082 202 A CA 0.521 52.591 52.037 0.055 0.000 0.789 202 A CB 0.401 19.443 19.000 0.070 0.000 1.025 202 A HN 0.245 nan 8.150 nan 0.000 0.490 203 K N 1.066 121.488 120.400 0.036 0.000 2.032 203 K HA -0.162 4.159 4.320 0.002 0.000 0.209 203 K C 0.720 177.339 176.600 0.032 0.000 1.048 203 K CA 2.156 58.461 56.287 0.030 0.000 0.927 203 K CB -0.575 31.939 32.500 0.023 0.000 0.712 203 K HN 0.891 nan 8.250 nan 0.000 0.441 204 N N -0.230 118.490 118.700 0.034 0.000 2.626 204 N HA 0.292 5.033 4.740 0.002 0.000 0.249 204 N C -2.499 173.039 175.510 0.047 0.000 1.021 204 N CA -2.523 50.548 53.050 0.036 0.000 0.886 204 N CB 1.860 40.364 38.487 0.028 0.000 1.149 204 N HN -0.114 nan 8.380 nan 0.000 0.517 205 P HA -0.161 nan 4.420 nan 0.000 0.215 205 P C 0.894 178.228 177.300 0.056 0.000 1.157 205 P CA 1.652 64.787 63.100 0.060 0.000 0.874 205 P CB 0.264 31.999 31.700 0.058 0.000 0.790 206 A N -0.436 122.411 122.820 0.045 0.000 1.902 206 A HA -0.093 4.228 4.320 0.002 0.000 0.217 206 A C 2.496 180.108 177.584 0.046 0.000 1.181 206 A CA 2.122 54.184 52.037 0.041 0.000 0.623 206 A CB -1.882 17.139 19.000 0.035 0.000 0.818 206 A HN 0.278 nan 8.150 nan 0.000 0.443 207 G N -0.347 108.479 108.800 0.043 0.000 2.459 207 G HA2 -0.063 3.898 3.960 0.002 0.000 0.217 207 G HA3 -0.063 3.898 3.960 0.002 0.000 0.217 207 G C 1.815 176.747 174.900 0.055 0.000 1.183 207 G CA 1.777 46.901 45.100 0.039 0.000 0.776 207 G HN 0.855 nan 8.290 nan 0.000 0.552 208 A N 1.269 124.134 122.820 0.075 0.000 1.892 208 A HA 0.128 4.449 4.320 0.002 0.000 0.218 208 A C 2.868 180.597 177.584 0.242 0.000 1.188 208 A CA 2.697 54.811 52.037 0.128 0.000 0.631 208 A CB -1.005 18.087 19.000 0.152 0.000 0.822 208 A HN 0.992 nan 8.150 nan 0.000 0.447 209 A N -0.778 122.148 122.820 0.177 0.000 1.892 209 A HA -0.236 4.085 4.320 0.002 0.000 0.218 209 A C 2.307 179.979 177.584 0.147 0.000 1.188 209 A CA 1.849 53.975 52.037 0.147 0.000 0.631 209 A CB -0.548 18.479 19.000 0.045 0.000 0.822 209 A HN 0.436 nan 8.150 nan 0.000 0.447 210 R N -0.490 120.066 120.500 0.094 0.000 2.092 210 R HA -0.062 4.279 4.340 0.002 0.000 0.231 210 R C 2.374 178.711 176.300 0.063 0.000 1.119 210 R CA 1.402 57.541 56.100 0.065 0.000 0.970 210 R CB -0.621 29.703 30.300 0.041 0.000 0.864 210 R HN 0.499 nan 8.270 nan 0.000 0.440 211 A N 0.180 123.031 122.820 0.052 0.000 1.877 211 A HA -0.156 4.165 4.320 0.002 0.000 0.216 211 A C 2.094 179.658 177.584 -0.034 0.000 1.186 211 A CA 1.150 53.176 52.037 -0.019 0.000 0.620 211 A CB -0.831 18.119 19.000 -0.082 0.000 0.822 211 A HN 0.302 nan 8.150 nan 0.000 0.443 212 F N -0.056 119.872 119.950 -0.037 0.000 2.091 212 F HA -0.248 4.279 4.527 0.001 0.000 0.299 212 F C 2.394 178.165 175.800 -0.048 0.000 1.103 212 F CA 2.217 60.181 58.000 -0.060 0.000 1.228 212 F CB -0.092 38.868 39.000 -0.066 0.000 0.984 212 F HN 0.147 nan 8.300 nan 0.000 0.477 213 K N 0.287 120.792 120.400 0.175 0.000 2.148 213 K HA -0.144 4.177 4.320 0.002 0.000 0.204 213 K C 1.574 178.219 176.600 0.074 0.000 1.050 213 K CA 1.492 57.838 56.287 0.099 0.000 0.942 213 K CB -0.226 32.314 32.500 0.066 0.000 0.724 213 K HN 0.093 nan 8.250 nan 0.000 0.446 214 D N 0.149 120.579 120.400 0.051 0.000 2.097 214 D HA -0.155 4.487 4.640 0.002 0.000 0.197 214 D C 1.710 178.031 176.300 0.035 0.000 0.984 214 D CA 1.053 55.072 54.000 0.032 0.000 0.826 214 D CB -0.128 40.676 40.800 0.008 0.000 0.973 214 D HN 0.255 nan 8.370 nan 0.000 0.460 215 E N 0.568 120.775 120.200 0.013 0.000 2.153 215 E HA -0.107 4.245 4.350 0.002 0.000 0.194 215 E C 2.065 178.730 176.600 0.108 0.000 0.988 215 E CA 0.645 57.050 56.400 0.008 0.000 0.811 215 E CB -0.279 29.378 29.700 -0.072 0.000 0.746 215 E HN 0.303 nan 8.360 nan 0.000 0.466 216 I N -0.154 120.515 120.570 0.165 0.000 2.233 216 I HA -0.206 3.965 4.170 0.002 0.000 0.243 216 I C 2.346 178.666 176.117 0.338 0.000 1.093 216 I CA 0.994 62.497 61.300 0.339 0.000 1.380 216 I CB -0.153 37.958 38.000 0.185 0.000 1.067 216 I HN 0.035 nan 8.210 nan 0.000 0.413 217 K N 0.618 121.128 120.400 0.183 0.000 2.103 217 K HA -0.235 4.086 4.320 0.002 0.000 0.207 217 K C 2.237 178.913 176.600 0.127 0.000 1.048 217 K CA 1.434 57.807 56.287 0.144 0.000 0.930 217 K CB -0.113 32.439 32.500 0.086 0.000 0.716 217 K HN 0.089 nan 8.250 nan 0.000 0.444 218 R N 0.447 121.002 120.500 0.091 0.000 2.082 218 R HA -0.116 4.225 4.340 0.002 0.000 0.234 218 R C 2.090 178.394 176.300 0.007 0.000 1.136 218 R CA 1.998 58.118 56.100 0.034 0.000 0.935 218 R CB -0.273 30.027 30.300 0.001 0.000 0.842 218 R HN 0.167 nan 8.270 nan 0.000 0.430 219 I N -1.180 119.388 120.570 -0.004 0.000 2.439 219 I HA -0.206 3.965 4.170 0.002 0.000 0.251 219 I C 1.342 177.263 176.117 -0.328 0.000 1.139 219 I CA 0.795 61.928 61.300 -0.278 0.000 1.438 219 I CB -0.043 37.585 38.000 -0.620 0.000 1.085 219 I HN 0.373 nan 8.210 nan 0.000 0.427 220 W N 0.780 122.111 121.300 0.052 0.000 2.870 220 W HA 0.395 5.056 4.660 0.001 0.000 0.358 220 W C 0.815 177.362 176.519 0.047 0.000 1.043 220 W CA -0.176 57.206 57.345 0.062 0.000 1.692 220 W CB 0.234 29.747 29.460 0.088 0.000 1.100 220 W HN -0.074 nan 8.180 nan 0.000 0.557 221 G N 0.000 108.915 108.800 0.192 0.000 5.446 221 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 221 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 221 G CA 0.000 45.175 45.100 0.125 0.000 0.502 221 G HN 0.000 nan 8.290 nan 0.000 0.925