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 1gaw_1_A DATA FIRST_RESID 11 DATA SEQUENCE PATAKAKKES KKQEEGVVTN LYKPKEPYVG RCLLNTKITG DDAPGETWHM DATA SEQUENCE VFSTEGKIPY REGQSIGVIA DGVDKNGKPH KVRLYSIASS AIGDFGDSKT DATA SEQUENCE VSLCVKRLIY TNDAGEIVKG VCSNFLCDLQ PGDNVQITGP VGKEMLMPKD DATA SEQUENCE PNATIIMLAT GTGIAPFRSF LWKMFFEKHD DYKFNGLGWL FLGVPTSSSL DATA SEQUENCE LYKEEFGKMK ERAPENFRVD YAVSREQTNA AGERMYIQTR MAEYKEELWE DATA SEQUENCE LLKKDNTYVY MCGLKGMEKG IDDIMVSLAE KDGIDWFDYK KQLKRGDQWN DATA SEQUENCE VEVY 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.303 177.300 0.005 0.000 1.155 11 P CA 0.000 63.103 63.100 0.005 0.000 0.800 11 P CB 0.000 31.703 31.700 0.005 0.000 0.726 12 A N 0.541 123.364 122.820 0.004 0.000 2.604 12 A HA 0.465 4.786 4.320 0.001 0.000 0.248 12 A C 0.460 178.046 177.584 0.004 0.000 1.466 12 A CA 0.485 52.524 52.037 0.004 0.000 1.222 12 A CB -0.863 18.139 19.000 0.003 0.000 0.945 12 A HN 0.468 nan 8.150 nan 0.000 0.600 13 T N 0.757 115.314 114.554 0.004 0.000 2.943 13 T HA 0.545 4.896 4.350 0.001 0.000 0.284 13 T C 0.479 175.181 174.700 0.004 0.000 1.015 13 T CA 0.134 62.236 62.100 0.004 0.000 1.042 13 T CB 1.498 70.369 68.868 0.004 0.000 1.055 13 T HN 0.547 nan 8.240 nan 0.000 0.500 14 A N 2.950 125.772 122.820 0.003 0.000 2.444 14 A HA 0.430 4.751 4.320 0.001 0.000 0.273 14 A C 0.305 177.892 177.584 0.004 0.000 1.136 14 A CA 0.082 52.122 52.037 0.004 0.000 0.799 14 A CB -0.052 18.949 19.000 0.003 0.000 1.081 14 A HN 0.452 nan 8.150 nan 0.000 0.509 15 K N 2.605 123.008 120.400 0.005 0.000 2.626 15 K HA 0.470 4.791 4.320 0.001 0.000 0.223 15 K C 0.531 177.135 176.600 0.006 0.000 0.992 15 K CA 0.155 56.446 56.287 0.006 0.000 1.024 15 K CB 1.330 33.835 32.500 0.007 0.000 1.225 15 K HN 0.708 nan 8.250 nan 0.000 0.498 16 A N 2.816 125.639 122.820 0.006 0.000 1.956 16 A HA 0.103 4.424 4.320 0.001 0.000 0.212 16 A C 0.846 178.434 177.584 0.007 0.000 1.188 16 A CA 0.757 52.797 52.037 0.006 0.000 0.675 16 A CB 0.147 19.150 19.000 0.005 0.000 0.845 16 A HN 0.427 nan 8.150 nan 0.000 0.455 17 K N 0.756 121.161 120.400 0.007 0.000 2.230 17 K HA 0.221 4.542 4.320 0.001 0.000 0.253 17 K C -0.682 175.924 176.600 0.011 0.000 1.008 17 K CA -0.207 56.086 56.287 0.009 0.000 0.910 17 K CB 0.363 32.868 32.500 0.008 0.000 0.994 17 K HN 0.186 nan 8.250 nan 0.000 0.495 18 K N 2.208 122.616 120.400 0.012 0.000 2.205 18 K HA 0.065 4.386 4.320 0.001 0.000 0.279 18 K C -0.202 176.409 176.600 0.018 0.000 1.027 18 K CA -0.556 55.740 56.287 0.015 0.000 0.932 18 K CB 0.498 33.008 32.500 0.016 0.000 1.032 18 K HN 0.378 nan 8.250 nan 0.000 0.466 19 E N 1.694 121.907 120.200 0.021 0.000 2.194 19 E HA 0.135 4.485 4.350 0.001 0.000 0.284 19 E C -0.593 176.028 176.600 0.034 0.000 1.035 19 E CA -0.441 55.974 56.400 0.025 0.000 0.836 19 E CB 1.391 31.106 29.700 0.025 0.000 1.070 19 E HN 0.469 nan 8.360 nan 0.000 0.401 20 S N 2.578 118.300 115.700 0.037 0.000 2.693 20 S HA 0.239 4.710 4.470 0.001 0.000 0.276 20 S C 0.590 175.227 174.600 0.062 0.000 1.192 20 S CA -0.648 57.582 58.200 0.050 0.000 0.994 20 S CB 0.767 63.995 63.200 0.047 0.000 1.012 20 S HN 0.516 nan 8.310 nan 0.000 0.550 21 K N 0.591 121.047 120.400 0.094 0.000 2.374 21 K HA 0.206 4.527 4.320 0.001 0.000 0.196 21 K C -0.019 176.611 176.600 0.051 0.000 1.023 21 K CA 0.197 56.556 56.287 0.120 0.000 1.103 21 K CB 0.286 32.944 32.500 0.263 0.000 0.848 21 K HN 0.383 nan 8.250 nan 0.000 0.528 22 K N 1.030 121.455 120.400 0.042 0.000 2.123 22 K HA 0.223 4.544 4.320 0.001 0.000 0.248 22 K C -0.315 176.274 176.600 -0.018 0.000 0.969 22 K CA -0.576 55.715 56.287 0.007 0.000 0.882 22 K CB 1.287 33.823 32.500 0.059 0.000 1.080 22 K HN -0.069 nan 8.250 nan 0.000 0.441 23 Q N 1.810 121.573 119.800 -0.061 0.000 2.513 23 Q HA -0.003 4.337 4.340 0.001 0.000 0.227 23 Q C -0.100 175.870 176.000 -0.050 0.000 1.257 23 Q CA 0.253 56.011 55.803 -0.075 0.000 0.915 23 Q CB 0.208 28.857 28.738 -0.148 0.000 1.507 23 Q HN 0.498 nan 8.270 nan 0.000 0.543 24 E N 1.291 121.477 120.200 -0.023 0.000 2.452 24 E HA -0.041 4.309 4.350 0.001 0.000 0.197 24 E C -0.038 176.552 176.600 -0.016 0.000 1.022 24 E CA -0.045 56.349 56.400 -0.010 0.000 0.890 24 E CB 0.508 30.211 29.700 0.006 0.000 0.918 24 E HN 0.493 nan 8.360 nan 0.000 0.496 25 E N 0.581 120.767 120.200 -0.024 0.000 2.415 25 E HA 0.019 4.370 4.350 0.001 0.000 0.260 25 E C 0.563 177.144 176.600 -0.032 0.000 1.016 25 E CA 0.654 57.040 56.400 -0.023 0.000 0.924 25 E CB 0.204 29.890 29.700 -0.023 0.000 0.961 25 E HN 0.322 nan 8.360 nan 0.000 0.459 26 G N 3.114 111.900 108.800 -0.024 0.000 2.179 26 G HA2 -0.274 3.687 3.960 0.001 0.000 0.260 26 G HA3 -0.274 3.687 3.960 0.001 0.000 0.260 26 G C 0.256 175.140 174.900 -0.027 0.000 0.977 26 G CA 0.136 45.219 45.100 -0.029 0.000 0.641 26 G HN 0.530 nan 8.290 nan 0.000 0.533 27 V N 1.547 121.449 119.914 -0.020 0.000 2.572 27 V HA 0.469 4.589 4.120 0.001 0.000 0.291 27 V C 1.070 177.165 176.094 0.000 0.000 1.039 27 V CA 0.157 62.451 62.300 -0.010 0.000 1.055 27 V CB 1.330 33.152 31.823 -0.001 0.000 0.969 27 V HN 1.141 nan 8.190 nan 0.000 0.482 28 V N 2.797 122.716 119.914 0.009 0.000 2.715 28 V HA 1.015 5.135 4.120 0.001 0.000 0.310 28 V C -0.198 175.913 176.094 0.029 0.000 1.054 28 V CA -0.221 62.087 62.300 0.012 0.000 0.928 28 V CB 2.146 33.973 31.823 0.007 0.000 1.007 28 V HN 0.959 nan 8.190 nan 0.000 0.437 29 T N 0.318 114.887 114.554 0.024 0.000 2.909 29 T HA 0.545 4.896 4.350 0.001 0.000 0.299 29 T C -0.250 174.466 174.700 0.026 0.000 1.073 29 T CA -0.401 61.718 62.100 0.033 0.000 0.999 29 T CB 1.413 70.298 68.868 0.029 0.000 1.098 29 T HN 1.184 nan 8.240 nan 0.000 0.477 30 N N 0.762 119.487 118.700 0.041 0.000 2.725 30 N HA -0.137 4.604 4.740 0.001 0.000 0.251 30 N C 0.590 176.105 175.510 0.009 0.000 1.031 30 N CA 0.463 53.536 53.050 0.038 0.000 0.720 30 N CB -1.088 37.413 38.487 0.022 0.000 0.930 30 N HN 0.731 nan 8.380 nan 0.000 0.543 31 L N -1.142 120.089 121.223 0.012 0.000 2.109 31 L HA -0.057 4.284 4.340 0.001 0.000 0.207 31 L C 0.137 176.842 176.870 -0.275 0.000 1.086 31 L CA 1.395 56.162 54.840 -0.122 0.000 0.760 31 L CB 0.072 42.077 42.059 -0.090 0.000 0.910 31 L HN 0.208 nan 8.230 nan 0.000 0.437 32 Y N -0.081 120.244 120.300 0.040 0.000 2.364 32 Y HA 0.359 4.909 4.550 0.001 0.000 0.340 32 Y C -0.151 175.776 175.900 0.044 0.000 0.975 32 Y CA -0.755 57.378 58.100 0.055 0.000 1.089 32 Y CB 1.346 39.861 38.460 0.092 0.000 1.192 32 Y HN -0.138 nan 8.280 nan 0.000 0.454 33 K N 3.716 124.211 120.400 0.159 0.000 2.295 33 K HA 0.396 4.717 4.320 0.001 0.000 0.239 33 K C -2.129 174.528 176.600 0.094 0.000 0.991 33 K CA -2.026 54.320 56.287 0.098 0.000 0.845 33 K CB 1.393 33.923 32.500 0.049 0.000 1.197 33 K HN 0.204 nan 8.250 nan 0.000 0.441 34 P HA -0.309 nan 4.420 nan 0.000 0.217 34 P C 0.754 178.074 177.300 0.033 0.000 1.151 34 P CA 1.677 64.803 63.100 0.042 0.000 0.849 34 P CB 0.128 31.844 31.700 0.027 0.000 0.787 35 K N 0.090 120.509 120.400 0.031 0.000 2.057 35 K HA -0.128 4.193 4.320 0.001 0.000 0.207 35 K C 0.321 176.940 176.600 0.032 0.000 1.049 35 K CA 1.493 57.793 56.287 0.022 0.000 0.931 35 K CB -0.386 32.124 32.500 0.017 0.000 0.714 35 K HN 0.212 nan 8.250 nan 0.000 0.440 36 E N 2.297 122.534 120.200 0.061 0.000 3.132 36 E HA 0.275 4.626 4.350 0.001 0.000 0.241 36 E C -2.581 174.119 176.600 0.167 0.000 1.196 36 E CA -1.984 54.468 56.400 0.087 0.000 0.869 36 E CB 1.650 31.402 29.700 0.085 0.000 1.387 36 E HN 0.277 nan 8.360 nan 0.000 0.393 37 P HA -0.031 nan 4.420 nan 0.000 0.274 37 P C -0.805 176.532 177.300 0.062 0.000 1.256 37 P CA -0.378 62.797 63.100 0.124 0.000 0.795 37 P CB 0.827 32.548 31.700 0.036 0.000 1.038 38 Y N 0.926 121.079 120.300 -0.246 0.000 2.304 38 Y HA 0.304 4.855 4.550 0.002 0.000 0.328 38 Y C -0.491 175.256 175.900 -0.256 0.000 1.123 38 Y CA -0.361 57.447 58.100 -0.488 0.000 1.218 38 Y CB 0.743 38.564 38.460 -1.066 0.000 1.207 38 Y HN 0.016 nan 8.280 nan 0.000 0.495 39 V N 7.864 127.174 119.914 -1.006 0.000 2.304 39 V HA 0.438 4.559 4.120 0.001 0.000 0.269 39 V C 0.694 176.281 176.094 -0.844 0.000 1.036 39 V CA -0.074 61.820 62.300 -0.678 0.000 0.840 39 V CB 0.166 31.741 31.823 -0.414 0.000 1.036 39 V HN 1.024 nan 8.190 nan 0.000 0.466 40 G N 4.165 112.710 108.800 -0.426 0.000 2.537 40 G HA2 0.664 4.624 3.960 0.001 0.000 0.297 40 G HA3 0.664 4.624 3.960 0.001 0.000 0.297 40 G C -0.578 174.233 174.900 -0.149 0.000 1.310 40 G CA -0.705 44.339 45.100 -0.092 0.000 1.027 40 G HN 0.600 nan 8.290 nan 0.000 0.505 41 R N -1.679 118.795 120.500 -0.043 0.000 2.673 41 R HA 0.404 4.745 4.340 0.001 0.000 0.281 41 R C -1.051 175.277 176.300 0.045 0.000 0.991 41 R CA -0.674 55.400 56.100 -0.044 0.000 0.896 41 R CB 1.758 32.055 30.300 -0.004 0.000 1.201 41 R HN 0.625 nan 8.270 nan 0.000 0.457 42 C N 5.568 124.887 119.300 0.031 0.000 2.576 42 C HA 0.247 4.707 4.460 0.001 0.000 0.401 42 C C 1.041 176.106 174.990 0.125 0.000 1.314 42 C CA -0.481 58.643 59.018 0.177 0.000 1.855 42 C CB -0.449 27.349 27.740 0.096 0.000 2.537 42 C HN 0.824 nan 8.230 nan 0.000 0.578 43 L N 5.147 126.452 121.223 0.136 0.000 2.388 43 L HA 0.502 4.843 4.340 0.001 0.000 0.209 43 L C 0.439 177.392 176.870 0.138 0.000 1.061 43 L CA 1.196 56.116 54.840 0.133 0.000 0.834 43 L CB -0.471 41.678 42.059 0.150 0.000 1.029 43 L HN 0.631 nan 8.230 nan 0.000 0.473 44 L N -0.999 120.283 121.223 0.098 0.000 2.506 44 L HA 0.448 4.788 4.340 0.001 0.000 0.257 44 L C -1.171 175.742 176.870 0.072 0.000 0.964 44 L CA -0.611 54.294 54.840 0.109 0.000 0.836 44 L CB 2.331 44.486 42.059 0.160 0.000 1.384 44 L HN -0.110 nan 8.230 nan 0.000 0.410 45 N N 0.460 119.238 118.700 0.130 0.000 2.599 45 N HA 0.435 5.176 4.740 0.001 0.000 0.283 45 N C -1.790 173.935 175.510 0.359 0.000 1.160 45 N CA -0.220 52.947 53.050 0.195 0.000 0.869 45 N CB 2.001 40.559 38.487 0.118 0.000 1.448 45 N HN 0.557 nan 8.380 nan 0.000 0.535 46 T N 1.728 116.481 114.554 0.330 0.000 2.861 46 T HA 0.341 4.692 4.350 0.001 0.000 0.287 46 T C -0.212 174.380 174.700 -0.180 0.000 1.003 46 T CA -0.657 61.521 62.100 0.131 0.000 0.977 46 T CB 1.786 70.695 68.868 0.069 0.000 0.996 46 T HN 0.299 nan 8.240 nan 0.000 0.448 47 K N 3.082 122.982 120.400 -0.833 0.000 2.349 47 K HA 0.277 4.598 4.320 0.001 0.000 0.288 47 K C 1.007 177.271 176.600 -0.560 0.000 1.058 47 K CA -0.333 55.197 56.287 -1.261 0.000 0.953 47 K CB 0.148 31.739 32.500 -1.514 0.000 0.997 47 K HN 0.714 nan 8.250 nan 0.000 0.477 48 I N 0.558 120.878 120.570 -0.417 0.000 3.956 48 I HA 0.096 4.267 4.170 0.001 0.000 0.333 48 I C 0.174 176.133 176.117 -0.264 0.000 1.302 48 I CA -0.601 60.522 61.300 -0.295 0.000 1.122 48 I CB 0.317 38.133 38.000 -0.307 0.000 1.013 48 I HN 0.333 nan 8.210 nan 0.000 0.405 49 T N -0.638 113.758 114.554 -0.263 0.000 2.943 49 T HA 0.678 5.029 4.350 0.001 0.000 0.284 49 T C 0.601 175.203 174.700 -0.163 0.000 1.015 49 T CA -0.339 61.653 62.100 -0.181 0.000 1.042 49 T CB 1.740 70.528 68.868 -0.133 0.000 1.055 49 T HN 0.211 nan 8.240 nan 0.000 0.500 50 G N 0.356 109.087 108.800 -0.114 0.000 2.569 50 G HA2 0.251 4.212 3.960 0.001 0.000 0.249 50 G HA3 0.251 4.212 3.960 0.001 0.000 0.249 50 G C 0.383 175.236 174.900 -0.079 0.000 1.216 50 G CA -0.611 44.434 45.100 -0.092 0.000 0.845 50 G HN 0.758 nan 8.290 nan 0.000 0.568 51 D N -0.209 120.152 120.400 -0.065 0.000 2.218 51 D HA -0.121 4.520 4.640 0.001 0.000 0.204 51 D C 1.967 178.252 176.300 -0.025 0.000 0.976 51 D CA 1.369 55.343 54.000 -0.045 0.000 0.853 51 D CB 0.141 40.920 40.800 -0.035 0.000 0.939 51 D HN 0.660 nan 8.370 nan 0.000 0.481 52 D N 0.070 120.455 120.400 -0.025 0.000 2.340 52 D HA 0.043 4.684 4.640 0.001 0.000 0.220 52 D C 0.589 176.884 176.300 -0.009 0.000 1.039 52 D CA -0.109 53.883 54.000 -0.013 0.000 0.866 52 D CB -0.065 40.727 40.800 -0.013 0.000 0.913 52 D HN -0.047 nan 8.370 nan 0.000 0.523 53 A N 2.609 125.419 122.820 -0.016 0.000 2.498 53 A HA 0.246 4.566 4.320 0.001 0.000 0.239 53 A C -0.888 176.703 177.584 0.013 0.000 1.068 53 A CA -0.829 51.203 52.037 -0.008 0.000 0.766 53 A CB 0.369 19.355 19.000 -0.024 0.000 1.003 53 A HN 0.077 nan 8.150 nan 0.000 0.497 54 P HA 0.024 nan 4.420 nan 0.000 0.236 54 P C 0.984 178.319 177.300 0.059 0.000 1.177 54 P CA 1.501 64.626 63.100 0.042 0.000 0.773 54 P CB 0.394 32.120 31.700 0.043 0.000 0.878 55 G N -0.758 108.078 108.800 0.060 0.000 2.881 55 G HA2 0.096 4.056 3.960 0.001 0.000 0.198 55 G HA3 0.096 4.056 3.960 0.001 0.000 0.198 55 G C -0.157 174.805 174.900 0.102 0.000 1.081 55 G CA 0.154 45.305 45.100 0.085 0.000 0.787 55 G HN 0.310 nan 8.290 nan 0.000 0.622 56 E N -0.040 120.205 120.200 0.075 0.000 7.438 56 E HA -0.121 4.230 4.350 0.001 0.000 0.230 56 E C -1.337 175.352 176.600 0.147 0.000 0.890 56 E CA 0.097 56.546 56.400 0.083 0.000 1.606 56 E CB -1.243 28.562 29.700 0.175 0.000 0.905 56 E HN 0.255 nan 8.360 nan 0.000 0.266 57 T N 4.109 118.684 114.554 0.035 0.000 2.863 57 T HA 0.651 5.002 4.350 0.001 0.000 0.285 57 T C -0.956 173.746 174.700 0.003 0.000 1.009 57 T CA -0.451 61.713 62.100 0.108 0.000 0.989 57 T CB 0.553 69.450 68.868 0.047 0.000 1.004 57 T HN 0.338 nan 8.240 nan 0.000 0.455 58 W N 1.157 122.454 121.300 -0.005 0.000 2.689 58 W HA 0.515 5.175 4.660 0.000 0.000 0.340 58 W C -0.123 176.402 176.519 0.011 0.000 1.060 58 W CA -0.787 56.552 57.345 -0.009 0.000 1.218 58 W CB 0.826 30.264 29.460 -0.036 0.000 1.410 58 W HN 0.672 nan 8.180 nan 0.000 0.528 59 H N 4.000 123.157 119.070 0.145 0.000 2.551 59 H HA 0.596 5.153 4.556 0.000 0.000 0.321 59 H C -0.310 175.037 175.328 0.031 0.000 1.028 59 H CA -0.592 55.503 56.048 0.079 0.000 1.215 59 H CB 0.598 30.418 29.762 0.098 0.000 1.414 59 H HN 0.412 nan 8.280 nan 0.000 0.480 60 M N 3.436 122.747 119.600 -0.483 0.000 2.591 60 M HA 0.660 5.141 4.480 0.001 0.000 0.306 60 M C -1.680 174.146 176.300 -0.791 0.000 1.190 60 M CA -1.320 53.700 55.300 -0.467 0.000 0.889 60 M CB 2.383 34.755 32.600 -0.379 0.000 1.728 60 M HN 0.223 nan 8.290 nan 0.000 0.458 61 V N 2.547 122.110 119.914 -0.585 0.000 2.540 61 V HA 0.627 4.748 4.120 0.001 0.000 0.302 61 V C -1.223 174.651 176.094 -0.366 0.000 1.035 61 V CA -0.421 61.524 62.300 -0.592 0.000 0.873 61 V CB 1.700 33.235 31.823 -0.479 0.000 0.992 61 V HN 0.717 nan 8.190 nan 0.000 0.428 62 F N 1.479 121.306 119.950 -0.205 0.000 2.522 62 F HA 0.644 5.171 4.527 0.001 0.000 0.324 62 F C 0.690 176.434 175.800 -0.094 0.000 1.077 62 F CA -1.329 56.598 58.000 -0.121 0.000 0.944 62 F CB 1.970 40.918 39.000 -0.087 0.000 1.175 62 F HN 0.517 nan 8.300 nan 0.000 0.468 63 S N -0.827 114.980 115.700 0.178 0.000 2.565 63 S HA 0.469 4.939 4.470 0.001 0.000 0.274 63 S C 0.489 175.198 174.600 0.181 0.000 1.309 63 S CA 0.178 58.454 58.200 0.126 0.000 1.043 63 S CB 1.197 64.472 63.200 0.125 0.000 0.939 63 S HN 0.847 nan 8.310 nan 0.000 0.504 64 T N -2.379 112.234 114.554 0.098 0.000 3.087 64 T HA 0.339 4.689 4.350 0.001 0.000 0.283 64 T C 0.249 174.903 174.700 -0.076 0.000 0.956 64 T CA 0.053 62.119 62.100 -0.057 0.000 0.894 64 T CB -0.699 68.073 68.868 -0.161 0.000 1.160 64 T HN 0.781 nan 8.240 nan 0.000 0.532 65 E N 0.667 120.900 120.200 0.055 0.000 3.253 65 E HA -0.246 4.104 4.350 0.001 0.000 0.284 65 E C 1.072 177.677 176.600 0.008 0.000 0.958 65 E CA 0.686 57.123 56.400 0.061 0.000 0.917 65 E CB -1.928 27.846 29.700 0.123 0.000 1.466 65 E HN 1.067 nan 8.360 nan 0.000 0.455 66 G N 0.192 108.971 108.800 -0.035 0.000 2.148 66 G HA2 -0.392 3.569 3.960 0.001 0.000 0.254 66 G HA3 -0.392 3.569 3.960 0.001 0.000 0.254 66 G C 0.586 175.448 174.900 -0.062 0.000 0.981 66 G CA 0.780 45.852 45.100 -0.047 0.000 0.670 66 G HN 0.340 nan 8.290 nan 0.000 0.528 67 K N -0.498 119.832 120.400 -0.117 0.000 2.487 67 K HA 0.323 4.643 4.320 0.001 0.000 0.192 67 K C 0.734 177.308 176.600 -0.044 0.000 1.027 67 K CA 0.390 56.631 56.287 -0.076 0.000 1.054 67 K CB 0.376 32.828 32.500 -0.080 0.000 0.824 67 K HN 0.506 nan 8.250 nan 0.000 0.510 68 I N 3.115 123.623 120.570 -0.103 0.000 2.595 68 I HA 0.130 4.301 4.170 0.001 0.000 0.275 68 I C -2.278 173.856 176.117 0.028 0.000 1.092 68 I CA -1.898 59.407 61.300 0.009 0.000 1.145 68 I CB 1.495 39.474 38.000 -0.035 0.000 1.276 68 I HN -0.207 nan 8.210 nan 0.000 0.497 69 P HA 0.027 nan 4.420 nan 0.000 0.235 69 P C -0.659 176.590 177.300 -0.085 0.000 1.765 69 P CA -0.022 63.013 63.100 -0.108 0.000 1.034 69 P CB -0.718 30.942 31.700 -0.067 0.000 1.984 70 Y N 0.214 120.496 120.300 -0.030 0.000 2.298 70 Y HA 0.670 5.221 4.550 0.003 0.000 0.329 70 Y C 0.451 176.328 175.900 -0.039 0.000 1.293 70 Y CA -1.340 56.744 58.100 -0.027 0.000 1.388 70 Y CB 0.426 38.870 38.460 -0.027 0.000 1.309 70 Y HN -0.060 nan 8.280 nan 0.000 0.544 71 R N 0.587 121.191 120.500 0.174 0.000 2.854 71 R HA 0.368 4.709 4.340 0.001 0.000 0.271 71 R C -1.276 175.124 176.300 0.167 0.000 0.996 71 R CA -1.082 55.055 56.100 0.061 0.000 0.961 71 R CB 1.092 31.382 30.300 -0.017 0.000 1.182 71 R HN 0.792 nan 8.270 nan 0.000 0.479 72 E N 0.256 120.503 120.200 0.079 0.000 2.502 72 E HA 0.250 4.601 4.350 0.001 0.000 0.261 72 E C 0.896 177.612 176.600 0.193 0.000 0.974 72 E CA 1.945 58.425 56.400 0.134 0.000 0.936 72 E CB 0.213 29.928 29.700 0.026 0.000 0.926 72 E HN 0.748 nan 8.360 nan 0.000 0.459 73 G N 2.172 111.116 108.800 0.240 0.000 2.234 73 G HA2 -0.293 3.668 3.960 0.001 0.000 0.235 73 G HA3 -0.293 3.668 3.960 0.001 0.000 0.235 73 G C 0.311 175.262 174.900 0.084 0.000 0.997 73 G CA 0.074 45.300 45.100 0.211 0.000 0.623 73 G HN 0.461 nan 8.290 nan 0.000 0.514 74 Q N 0.240 120.082 119.800 0.070 0.000 2.308 74 Q HA 0.695 5.036 4.340 0.001 0.000 0.207 74 Q C -0.079 175.905 176.000 -0.027 0.000 1.035 74 Q CA 0.183 56.009 55.803 0.038 0.000 1.008 74 Q CB 1.121 29.902 28.738 0.072 0.000 1.168 74 Q HN 0.314 nan 8.270 nan 0.000 0.565 75 S N -0.124 115.560 115.700 -0.026 0.000 2.671 75 S HA 0.714 5.185 4.470 0.001 0.000 0.299 75 S C -0.686 173.897 174.600 -0.028 0.000 1.116 75 S CA -0.775 57.394 58.200 -0.051 0.000 0.912 75 S CB 1.134 64.300 63.200 -0.055 0.000 1.130 75 S HN 0.541 nan 8.310 nan 0.000 0.501 76 I N -1.520 119.044 120.570 -0.010 0.000 2.892 76 I HA 0.950 5.121 4.170 0.001 0.000 0.306 76 I C 0.062 176.228 176.117 0.081 0.000 1.078 76 I CA -1.123 60.197 61.300 0.033 0.000 1.032 76 I CB 1.726 39.743 38.000 0.027 0.000 1.229 76 I HN 0.669 nan 8.210 nan 0.000 0.435 77 G N 2.474 111.327 108.800 0.088 0.000 2.410 77 G HA2 0.632 4.593 3.960 0.001 0.000 0.330 77 G HA3 0.632 4.593 3.960 0.001 0.000 0.330 77 G C -1.107 173.877 174.900 0.141 0.000 1.142 77 G CA -0.671 44.491 45.100 0.105 0.000 0.902 77 G HN 0.496 nan 8.290 nan 0.000 0.491 78 V N 2.058 122.085 119.914 0.188 0.000 2.588 78 V HA 0.389 4.510 4.120 0.001 0.000 0.304 78 V C -0.331 175.822 176.094 0.098 0.000 1.042 78 V CA -0.554 61.837 62.300 0.152 0.000 0.877 78 V CB 1.787 33.727 31.823 0.195 0.000 0.996 78 V HN 0.636 nan 8.190 nan 0.000 0.425 79 I N 4.380 124.963 120.570 0.023 0.000 2.330 79 I HA 0.544 4.715 4.170 0.001 0.000 0.286 79 I C 0.783 176.790 176.117 -0.183 0.000 1.025 79 I CA -0.353 60.926 61.300 -0.035 0.000 1.197 79 I CB 1.467 39.446 38.000 -0.034 0.000 1.358 79 I HN 0.713 nan 8.210 nan 0.000 0.467 80 A N 5.321 127.968 122.820 -0.289 0.000 2.445 80 A HA 0.156 4.477 4.320 0.001 0.000 0.242 80 A C 0.013 177.157 177.584 -0.734 0.000 1.075 80 A CA -0.338 51.163 52.037 -0.894 0.000 0.777 80 A CB 0.118 18.724 19.000 -0.656 0.000 1.013 80 A HN 0.632 nan 8.150 nan 0.000 0.493 81 D N 0.170 119.854 120.400 -1.193 0.000 2.378 81 D HA 0.471 5.112 4.640 0.001 0.000 0.238 81 D C 0.844 177.044 176.300 -0.166 0.000 1.180 81 D CA 1.922 55.648 54.000 -0.457 0.000 0.895 81 D CB 0.760 41.402 40.800 -0.263 0.000 1.192 81 D HN 1.227 nan 8.370 nan 0.000 0.438 82 G N -1.409 107.338 108.800 -0.089 0.000 2.525 82 G HA2 0.224 4.185 3.960 0.001 0.000 0.685 82 G HA3 0.224 4.185 3.960 0.001 0.000 0.685 82 G C -0.764 173.989 174.900 -0.244 0.000 1.290 82 G CA -0.412 44.658 45.100 -0.051 0.000 0.915 82 G HN 0.902 nan 8.290 nan 0.000 0.548 83 V N -2.161 117.581 119.914 -0.288 0.000 3.040 83 V HA 0.906 5.027 4.120 0.001 0.000 0.312 83 V C 0.260 176.117 176.094 -0.395 0.000 1.115 83 V CA 0.063 62.127 62.300 -0.393 0.000 0.998 83 V CB 1.833 33.539 31.823 -0.195 0.000 1.042 83 V HN 1.479 nan 8.190 nan 0.000 0.433 84 D N 1.905 122.091 120.400 -0.357 0.000 2.425 84 D HA 0.206 4.847 4.640 0.001 0.000 0.274 84 D C 1.169 177.419 176.300 -0.083 0.000 1.242 84 D CA 0.085 53.988 54.000 -0.162 0.000 1.060 84 D CB 0.431 41.169 40.800 -0.104 0.000 1.112 84 D HN 0.754 nan 8.370 nan 0.000 0.561 85 K N -0.593 119.785 120.400 -0.037 0.000 2.097 85 K HA -0.127 4.194 4.320 0.001 0.000 0.206 85 K C 1.007 177.586 176.600 -0.034 0.000 1.049 85 K CA 1.307 57.578 56.287 -0.026 0.000 0.933 85 K CB -0.673 31.821 32.500 -0.010 0.000 0.717 85 K HN 0.357 nan 8.250 nan 0.000 0.442 86 N N 0.754 119.430 118.700 -0.040 0.000 2.370 86 N HA 0.054 4.794 4.740 0.001 0.000 0.198 86 N C 0.169 175.649 175.510 -0.050 0.000 1.156 86 N CA 0.145 53.172 53.050 -0.038 0.000 0.839 86 N CB 0.493 38.960 38.487 -0.032 0.000 0.989 86 N HN 0.523 nan 8.380 nan 0.000 0.468 87 G N 1.398 110.158 108.800 -0.067 0.000 2.153 87 G HA2 -0.316 3.645 3.960 0.001 0.000 0.252 87 G HA3 -0.316 3.645 3.960 0.001 0.000 0.252 87 G C -0.053 174.792 174.900 -0.092 0.000 0.994 87 G CA 0.287 45.342 45.100 -0.076 0.000 0.698 87 G HN 0.313 nan 8.290 nan 0.000 0.521 88 K N 0.471 120.807 120.400 -0.106 0.000 2.098 88 K HA 0.509 4.830 4.320 0.001 0.000 0.258 88 K C -2.409 174.084 176.600 -0.178 0.000 0.973 88 K CA -2.148 54.073 56.287 -0.110 0.000 0.898 88 K CB 1.335 33.788 32.500 -0.078 0.000 1.057 88 K HN -0.020 nan 8.250 nan 0.000 0.447 89 P HA -0.031 nan 4.420 nan 0.000 0.270 89 P C -0.786 176.401 177.300 -0.188 0.000 1.223 89 P CA 0.058 63.045 63.100 -0.187 0.000 0.785 89 P CB 0.408 32.048 31.700 -0.100 0.000 0.923 90 H N 0.822 119.845 119.070 -0.078 0.000 2.707 90 H HA 0.154 4.710 4.556 0.001 0.000 0.359 90 H C 0.544 175.843 175.328 -0.048 0.000 1.113 90 H CA 0.199 56.207 56.048 -0.066 0.000 1.422 90 H CB 0.529 30.234 29.762 -0.095 0.000 1.443 90 H HN 0.240 nan 8.280 nan 0.000 0.591 91 K N 0.797 121.264 120.400 0.111 0.000 2.380 91 K HA 0.078 4.399 4.320 0.001 0.000 0.267 91 K C -0.380 176.248 176.600 0.048 0.000 0.990 91 K CA -0.237 56.082 56.287 0.054 0.000 0.946 91 K CB 0.505 33.029 32.500 0.041 0.000 0.937 91 K HN 0.244 nan 8.250 nan 0.000 0.491 92 V N 3.866 123.799 119.914 0.031 0.000 2.740 92 V HA 0.126 4.246 4.120 0.001 0.000 0.303 92 V C 0.221 176.323 176.094 0.013 0.000 1.054 92 V CA 0.117 62.436 62.300 0.031 0.000 1.106 92 V CB 0.979 32.818 31.823 0.026 0.000 0.957 92 V HN 0.561 nan 8.190 nan 0.000 0.486 93 R N 3.720 124.240 120.500 0.034 0.000 2.494 93 R HA 0.633 4.973 4.340 0.001 0.000 0.305 93 R C -0.959 175.257 176.300 -0.141 0.000 0.959 93 R CA -0.434 55.631 56.100 -0.057 0.000 0.864 93 R CB 1.365 31.693 30.300 0.047 0.000 1.159 93 R HN 0.622 nan 8.270 nan 0.000 0.446 94 L N 3.638 124.651 121.223 -0.351 0.000 2.334 94 L HA 0.491 4.832 4.340 0.001 0.000 0.277 94 L C -0.790 175.642 176.870 -0.729 0.000 1.075 94 L CA -0.558 54.081 54.840 -0.335 0.000 0.804 94 L CB 0.673 42.589 42.059 -0.237 0.000 1.174 94 L HN 0.537 nan 8.230 nan 0.000 0.438 95 Y N 0.151 120.378 120.300 -0.122 0.000 2.396 95 Y HA 0.225 4.776 4.550 0.001 0.000 0.332 95 Y C 0.228 176.044 175.900 -0.140 0.000 1.034 95 Y CA -0.669 57.345 58.100 -0.142 0.000 1.057 95 Y CB 2.126 40.537 38.460 -0.082 0.000 1.220 95 Y HN 0.461 nan 8.280 nan 0.000 0.440 96 S N 3.777 119.446 115.700 -0.052 0.000 2.549 96 S HA 0.243 4.714 4.470 0.001 0.000 0.286 96 S C 0.167 174.713 174.600 -0.090 0.000 1.314 96 S CA -0.330 57.824 58.200 -0.078 0.000 1.062 96 S CB 0.038 63.183 63.200 -0.091 0.000 0.865 96 S HN 0.431 nan 8.310 nan 0.000 0.498 97 I N 2.623 123.099 120.570 -0.156 0.000 2.533 97 I HA 0.076 4.247 4.170 0.001 0.000 0.284 97 I C 1.117 177.110 176.117 -0.206 0.000 1.109 97 I CA -0.111 61.034 61.300 -0.259 0.000 1.412 97 I CB 0.747 38.477 38.000 -0.450 0.000 1.396 97 I HN 0.795 nan 8.210 nan 0.000 0.543 98 A N 4.800 127.494 122.820 -0.210 0.000 2.275 98 A HA 0.149 4.469 4.320 0.001 0.000 0.212 98 A C 0.850 178.286 177.584 -0.247 0.000 1.201 98 A CA 0.077 52.009 52.037 -0.176 0.000 0.843 98 A CB -0.177 18.772 19.000 -0.085 0.000 0.873 98 A HN 0.703 nan 8.150 nan 0.000 0.492 99 S N -0.151 115.396 115.700 -0.255 0.000 2.621 99 S HA 0.622 5.093 4.470 0.001 0.000 0.302 99 S C 0.257 174.824 174.600 -0.056 0.000 1.093 99 S CA 0.067 58.103 58.200 -0.273 0.000 1.017 99 S CB 1.384 64.436 63.200 -0.248 0.000 1.077 99 S HN 0.667 nan 8.310 nan 0.000 0.517 100 S N 0.863 116.549 115.700 -0.023 0.000 2.634 100 S HA 0.564 5.034 4.470 0.001 0.000 0.261 100 S C 1.451 176.169 174.600 0.197 0.000 1.271 100 S CA -0.388 57.901 58.200 0.148 0.000 0.985 100 S CB 0.177 63.522 63.200 0.242 0.000 0.968 100 S HN 1.352 nan 8.310 nan 0.000 0.568 101 A N 0.531 123.395 122.820 0.072 0.000 1.978 101 A HA -0.018 4.302 4.320 0.001 0.000 0.220 101 A C 2.019 179.496 177.584 -0.179 0.000 1.170 101 A CA 1.205 53.101 52.037 -0.234 0.000 0.636 101 A CB -0.879 17.969 19.000 -0.254 0.000 0.810 101 A HN 0.768 nan 8.150 nan 0.000 0.448 102 I N -1.151 119.428 120.570 0.015 0.000 2.439 102 I HA 0.093 4.264 4.170 0.001 0.000 0.251 102 I C 1.460 177.623 176.117 0.076 0.000 1.139 102 I CA 1.443 62.782 61.300 0.066 0.000 1.438 102 I CB -2.170 35.933 38.000 0.171 0.000 1.085 102 I HN 0.494 nan 8.210 nan 0.000 0.427 103 G N 1.379 110.226 108.800 0.079 0.000 2.699 103 G HA2 -0.182 3.779 3.960 0.001 0.000 0.686 103 G HA3 -0.182 3.779 3.960 0.001 0.000 0.686 103 G C 0.110 174.999 174.900 -0.019 0.000 1.301 103 G CA -0.150 44.954 45.100 0.007 0.000 0.816 103 G HN 0.143 nan 8.290 nan 0.000 0.595 104 D N -0.277 120.018 120.400 -0.175 0.000 2.263 104 D HA -0.022 4.619 4.640 0.001 0.000 0.208 104 D C 1.898 178.435 176.300 0.394 0.000 0.971 104 D CA 1.160 55.103 54.000 -0.095 0.000 0.867 104 D CB -0.085 40.645 40.800 -0.118 0.000 0.929 104 D HN 0.293 nan 8.370 nan 0.000 0.492 105 F N -0.157 119.820 119.950 0.045 0.000 2.727 105 F HA 0.287 4.815 4.527 0.001 0.000 0.302 105 F C 1.930 177.779 175.800 0.081 0.000 1.097 105 F CA -0.257 57.783 58.000 0.067 0.000 1.330 105 F CB -0.385 38.642 39.000 0.046 0.000 1.084 105 F HN -0.036 nan 8.300 nan 0.000 0.578 106 G N 1.577 110.548 108.800 0.284 0.000 2.203 106 G HA2 -0.341 3.619 3.960 0.001 0.000 0.263 106 G HA3 -0.341 3.619 3.960 0.001 0.000 0.263 106 G C 0.540 175.529 174.900 0.147 0.000 1.012 106 G CA 0.872 46.095 45.100 0.204 0.000 0.749 106 G HN 0.447 nan 8.290 nan 0.000 0.512 107 D N -1.687 118.803 120.400 0.149 0.000 2.469 107 D HA 0.300 4.941 4.640 0.001 0.000 0.215 107 D C 1.060 177.400 176.300 0.067 0.000 1.154 107 D CA 0.487 54.551 54.000 0.106 0.000 0.832 107 D CB -0.422 40.454 40.800 0.128 0.000 1.008 107 D HN 0.501 nan 8.370 nan 0.000 0.506 108 S N -0.061 115.667 115.700 0.046 0.000 3.521 108 S HA -0.158 4.313 4.470 0.001 0.000 0.328 108 S C 0.665 175.257 174.600 -0.014 0.000 1.165 108 S CA 0.745 58.936 58.200 -0.015 0.000 0.941 108 S CB -0.937 62.245 63.200 -0.030 0.000 0.951 108 S HN 0.371 nan 8.310 nan 0.000 0.539 109 K N 0.576 120.991 120.400 0.024 0.000 2.469 109 K HA 0.230 4.551 4.320 0.001 0.000 0.204 109 K C 0.668 177.281 176.600 0.020 0.000 1.047 109 K CA 0.675 56.979 56.287 0.028 0.000 1.072 109 K CB 0.968 33.506 32.500 0.064 0.000 0.863 109 K HN 0.759 nan 8.250 nan 0.000 0.530 110 T N -3.502 111.052 114.554 0.000 0.000 2.812 110 T HA 0.640 4.991 4.350 0.001 0.000 0.294 110 T C -0.976 173.734 174.700 0.018 0.000 1.159 110 T CA -0.827 61.240 62.100 -0.055 0.000 1.008 110 T CB 2.179 70.879 68.868 -0.280 0.000 1.289 110 T HN -0.179 nan 8.240 nan 0.000 0.514 111 V N 0.410 120.270 119.914 -0.089 0.000 2.851 111 V HA 0.724 4.845 4.120 0.001 0.000 0.307 111 V C -1.237 174.618 176.094 -0.399 0.000 1.129 111 V CA -0.350 61.842 62.300 -0.179 0.000 0.932 111 V CB 2.321 34.037 31.823 -0.177 0.000 1.024 111 V HN 1.230 nan 8.190 nan 0.000 0.426 112 S N 6.476 121.904 115.700 -0.453 0.000 2.532 112 S HA 0.815 5.285 4.470 0.001 0.000 0.301 112 S C -0.911 173.371 174.600 -0.530 0.000 1.083 112 S CA -0.589 57.256 58.200 -0.593 0.000 1.025 112 S CB 1.601 64.491 63.200 -0.517 0.000 1.056 112 S HN 0.660 nan 8.310 nan 0.000 0.494 113 L N 1.175 122.029 121.223 -0.614 0.000 2.354 113 L HA 0.616 4.956 4.340 0.001 0.000 0.264 113 L C -0.835 175.897 176.870 -0.229 0.000 1.008 113 L CA -0.783 53.839 54.840 -0.363 0.000 0.819 113 L CB 1.948 43.788 42.059 -0.365 0.000 1.339 113 L HN 0.697 nan 8.230 nan 0.000 0.420 114 C N 3.369 122.665 119.300 -0.007 0.000 2.294 114 C HA 0.707 5.168 4.460 0.001 0.000 0.319 114 C C -0.322 174.751 174.990 0.139 0.000 1.164 114 C CA -0.331 58.782 59.018 0.160 0.000 1.497 114 C CB -0.011 27.914 27.740 0.309 0.000 2.061 114 C HN 0.500 nan 8.230 nan 0.000 0.438 115 V N 6.832 126.815 119.914 0.115 0.000 2.448 115 V HA 0.450 4.571 4.120 0.001 0.000 0.295 115 V C -0.008 176.202 176.094 0.194 0.000 1.025 115 V CA -0.591 61.783 62.300 0.123 0.000 0.859 115 V CB 1.605 33.400 31.823 -0.047 0.000 0.988 115 V HN 0.781 nan 8.190 nan 0.000 0.431 116 K N 4.622 125.148 120.400 0.210 0.000 2.227 116 K HA 0.397 4.717 4.320 0.001 0.000 0.280 116 K C 0.104 176.819 176.600 0.191 0.000 1.041 116 K CA -0.678 55.733 56.287 0.205 0.000 0.905 116 K CB 0.874 33.489 32.500 0.191 0.000 1.068 116 K HN 0.680 nan 8.250 nan 0.000 0.470 117 R N 4.747 125.365 120.500 0.196 0.000 2.351 117 R HA 0.034 4.375 4.340 0.001 0.000 0.318 117 R C -0.496 175.895 176.300 0.151 0.000 1.055 117 R CA -0.466 55.723 56.100 0.148 0.000 0.968 117 R CB 0.199 30.594 30.300 0.159 0.000 0.974 117 R HN 0.438 nan 8.270 nan 0.000 0.439 118 L N 7.412 128.725 121.223 0.149 0.000 2.315 118 L HA 0.387 4.728 4.340 0.001 0.000 0.283 118 L C -0.978 176.005 176.870 0.189 0.000 1.089 118 L CA 0.378 55.328 54.840 0.184 0.000 0.833 118 L CB 0.501 42.677 42.059 0.195 0.000 1.170 118 L HN 0.592 nan 8.230 nan 0.000 0.442 119 I N 6.536 127.241 120.570 0.225 0.000 2.692 119 I HA 0.425 4.596 4.170 0.001 0.000 0.293 119 I C -1.379 174.897 176.117 0.265 0.000 1.200 119 I CA -0.734 60.662 61.300 0.159 0.000 1.036 119 I CB 1.979 40.033 38.000 0.090 0.000 1.258 119 I HN 0.670 nan 8.210 nan 0.000 0.421 120 Y N 1.878 122.202 120.300 0.040 0.000 2.656 120 Y HA 0.671 5.222 4.550 0.001 0.000 0.334 120 Y C -1.207 174.712 175.900 0.032 0.000 1.179 120 Y CA -1.150 56.973 58.100 0.038 0.000 1.050 120 Y CB 1.106 39.589 38.460 0.039 0.000 1.308 120 Y HN 0.300 nan 8.280 nan 0.000 0.456 121 T N 3.261 117.898 114.554 0.140 0.000 2.794 121 T HA 0.379 4.729 4.350 0.001 0.000 0.280 121 T C -0.348 174.437 174.700 0.142 0.000 0.987 121 T CA -0.833 61.300 62.100 0.055 0.000 0.993 121 T CB 0.442 69.342 68.868 0.053 0.000 0.939 121 T HN 0.792 nan 8.240 nan 0.000 0.449 122 N N 1.212 119.967 118.700 0.092 0.000 2.418 122 N HA 0.180 4.920 4.740 0.001 0.000 0.283 122 N C 0.280 175.837 175.510 0.078 0.000 1.267 122 N CA -0.815 52.313 53.050 0.130 0.000 0.975 122 N CB 0.208 38.759 38.487 0.106 0.000 1.167 122 N HN 0.529 nan 8.380 nan 0.000 0.581 123 D N -2.999 117.442 120.400 0.068 0.000 2.332 123 D HA 0.137 4.778 4.640 0.001 0.000 0.244 123 D C 0.436 176.757 176.300 0.035 0.000 1.136 123 D CA -0.016 54.013 54.000 0.048 0.000 0.884 123 D CB -0.508 40.318 40.800 0.042 0.000 0.906 123 D HN 0.604 nan 8.370 nan 0.000 0.520 124 A N -0.412 122.427 122.820 0.032 0.000 2.431 124 A HA 0.616 4.937 4.320 0.001 0.000 0.239 124 A C 1.871 179.464 177.584 0.015 0.000 1.230 124 A CA 0.055 52.105 52.037 0.021 0.000 0.928 124 A CB -0.143 18.868 19.000 0.018 0.000 1.006 124 A HN 0.431 nan 8.150 nan 0.000 0.520 125 G N -0.001 108.811 108.800 0.018 0.000 2.162 125 G HA2 -0.260 3.700 3.960 0.001 0.000 0.260 125 G HA3 -0.260 3.700 3.960 0.001 0.000 0.260 125 G C -0.156 174.744 174.900 -0.000 0.000 0.976 125 G CA 0.498 45.606 45.100 0.013 0.000 0.655 125 G HN 0.653 nan 8.290 nan 0.000 0.533 126 E N -0.130 120.064 120.200 -0.010 0.000 2.227 126 E HA 0.553 4.904 4.350 0.001 0.000 0.282 126 E C 0.459 177.018 176.600 -0.069 0.000 1.015 126 E CA -0.687 55.694 56.400 -0.032 0.000 0.823 126 E CB 1.431 31.113 29.700 -0.031 0.000 1.081 126 E HN 0.380 nan 8.360 nan 0.000 0.396 127 I N 3.059 123.583 120.570 -0.078 0.000 2.441 127 I HA 0.113 4.284 4.170 0.001 0.000 0.287 127 I C -0.404 175.599 176.117 -0.191 0.000 1.049 127 I CA -0.533 60.694 61.300 -0.122 0.000 1.381 127 I CB 0.820 38.777 38.000 -0.071 0.000 1.409 127 I HN 0.200 nan 8.210 nan 0.000 0.523 128 V N 6.899 126.593 119.914 -0.368 0.000 2.555 128 V HA 0.426 4.547 4.120 0.001 0.000 0.302 128 V C -0.210 175.671 176.094 -0.354 0.000 1.038 128 V CA -0.902 61.147 62.300 -0.420 0.000 0.887 128 V CB 1.880 33.283 31.823 -0.700 0.000 0.991 128 V HN 0.632 nan 8.190 nan 0.000 0.434 129 K N 2.443 122.748 120.400 -0.159 0.000 2.345 129 K HA 0.592 4.912 4.320 0.001 0.000 0.255 129 K C 0.224 176.827 176.600 0.005 0.000 0.934 129 K CA -0.605 55.649 56.287 -0.054 0.000 0.801 129 K CB 2.338 34.819 32.500 -0.032 0.000 1.137 129 K HN 0.903 nan 8.250 nan 0.000 0.424 130 G N 1.330 110.172 108.800 0.069 0.000 2.398 130 G HA2 0.108 4.069 3.960 0.001 0.000 0.246 130 G HA3 0.108 4.069 3.960 0.001 0.000 0.246 130 G C 1.084 176.002 174.900 0.029 0.000 1.289 130 G CA -0.542 44.606 45.100 0.080 0.000 0.869 130 G HN 0.362 nan 8.290 nan 0.000 0.543 131 V N 2.223 122.125 119.914 -0.019 0.000 2.220 131 V HA -0.244 3.877 4.120 0.001 0.000 0.246 131 V C 2.904 178.962 176.094 -0.059 0.000 1.049 131 V CA 2.212 64.445 62.300 -0.111 0.000 1.003 131 V CB -0.883 30.759 31.823 -0.300 0.000 0.634 131 V HN 0.874 nan 8.190 nan 0.000 0.444 132 C N 0.639 119.933 119.300 -0.011 0.000 2.466 132 C HA -0.086 4.375 4.460 0.001 0.000 0.278 132 C C 3.382 178.465 174.990 0.156 0.000 1.288 132 C CA 1.202 60.282 59.018 0.105 0.000 1.722 132 C CB -1.026 26.816 27.740 0.169 0.000 2.017 132 C HN 0.799 nan 8.230 nan 0.000 0.488 133 S N 0.795 116.583 115.700 0.146 0.000 2.382 133 S HA -0.159 4.312 4.470 0.001 0.000 0.228 133 S C 1.658 176.260 174.600 0.004 0.000 1.027 133 S CA 1.671 59.928 58.200 0.095 0.000 0.991 133 S CB -0.727 62.565 63.200 0.154 0.000 0.823 133 S HN 0.719 nan 8.310 nan 0.000 0.469 134 N N 0.605 119.317 118.700 0.020 0.000 2.270 134 N HA 0.015 4.756 4.740 0.001 0.000 0.181 134 N C 1.411 176.884 175.510 -0.062 0.000 1.016 134 N CA 1.135 54.164 53.050 -0.035 0.000 0.870 134 N CB -0.393 38.090 38.487 -0.005 0.000 0.979 134 N HN 0.538 nan 8.380 nan 0.000 0.431 135 F N 2.188 122.062 119.950 -0.127 0.000 2.102 135 F HA -0.059 4.469 4.527 0.001 0.000 0.298 135 F C 2.101 177.801 175.800 -0.167 0.000 1.105 135 F CA 1.066 58.985 58.000 -0.135 0.000 1.239 135 F CB -0.508 38.420 39.000 -0.119 0.000 0.991 135 F HN -0.109 nan 8.300 nan 0.000 0.474 136 L N -0.578 120.436 121.223 -0.350 0.000 2.017 136 L HA -0.267 4.074 4.340 0.001 0.000 0.208 136 L C 2.577 179.167 176.870 -0.467 0.000 1.073 136 L CA 1.402 55.976 54.840 -0.444 0.000 0.745 136 L CB -1.030 40.868 42.059 -0.268 0.000 0.894 136 L HN 0.252 nan 8.230 nan 0.000 0.432 137 C N -0.330 118.685 119.300 -0.475 0.000 2.432 137 C HA -0.105 4.355 4.460 0.001 0.000 0.282 137 C C 1.931 176.353 174.990 -0.947 0.000 1.388 137 C CA 0.312 58.829 59.018 -0.835 0.000 1.777 137 C CB -0.881 26.370 27.740 -0.815 0.000 1.882 137 C HN 0.500 nan 8.230 nan 0.000 0.520 138 D N 0.445 120.485 120.400 -0.599 0.000 2.339 138 D HA 0.162 4.803 4.640 0.001 0.000 0.217 138 D C 0.634 176.682 176.300 -0.419 0.000 1.050 138 D CA 0.163 53.881 54.000 -0.469 0.000 0.856 138 D CB -0.081 40.546 40.800 -0.289 0.000 0.922 138 D HN 0.450 nan 8.370 nan 0.000 0.518 139 L N 1.498 122.430 121.223 -0.486 0.000 2.485 139 L HA -0.019 4.322 4.340 0.001 0.000 0.275 139 L C 0.781 177.515 176.870 -0.227 0.000 1.207 139 L CA 0.402 55.014 54.840 -0.382 0.000 0.855 139 L CB 0.444 42.281 42.059 -0.371 0.000 1.114 139 L HN -0.179 nan 8.230 nan 0.000 0.485 140 Q N 3.237 122.948 119.800 -0.149 0.000 2.306 140 Q HA 0.431 4.772 4.340 0.001 0.000 0.265 140 Q C -2.319 173.661 176.000 -0.033 0.000 1.022 140 Q CA -2.191 53.570 55.803 -0.070 0.000 0.853 140 Q CB 1.693 30.399 28.738 -0.054 0.000 1.327 140 Q HN 0.280 nan 8.270 nan 0.000 0.449 141 P HA 0.025 nan 4.420 nan 0.000 0.262 141 P C 0.598 177.906 177.300 0.014 0.000 1.182 141 P CA 1.236 64.355 63.100 0.031 0.000 0.761 141 P CB 0.387 32.118 31.700 0.053 0.000 0.795 142 G N 2.078 110.886 108.800 0.013 0.000 2.259 142 G HA2 -0.172 3.789 3.960 0.001 0.000 0.217 142 G HA3 -0.172 3.789 3.960 0.001 0.000 0.217 142 G C -0.046 174.840 174.900 -0.024 0.000 1.001 142 G CA -0.390 44.710 45.100 0.000 0.000 0.627 142 G HN 0.494 nan 8.290 nan 0.000 0.501 143 D N 1.262 121.636 120.400 -0.044 0.000 2.399 143 D HA 0.367 5.008 4.640 0.001 0.000 0.241 143 D C 0.668 176.911 176.300 -0.095 0.000 1.133 143 D CA 0.110 54.067 54.000 -0.071 0.000 0.890 143 D CB 0.374 41.107 40.800 -0.111 0.000 1.201 143 D HN 0.514 nan 8.370 nan 0.000 0.432 144 N N -0.434 118.216 118.700 -0.085 0.000 2.515 144 N HA 0.469 5.210 4.740 0.001 0.000 0.279 144 N C -1.025 174.408 175.510 -0.128 0.000 1.164 144 N CA -0.601 52.380 53.050 -0.115 0.000 0.982 144 N CB 1.311 39.743 38.487 -0.091 0.000 1.170 144 N HN 0.022 nan 8.380 nan 0.000 0.474 145 V N 1.262 121.043 119.914 -0.223 0.000 2.733 145 V HA 0.216 4.336 4.120 0.001 0.000 0.306 145 V C -0.697 175.273 176.094 -0.208 0.000 1.084 145 V CA -0.867 61.291 62.300 -0.238 0.000 0.905 145 V CB 1.810 33.225 31.823 -0.680 0.000 1.010 145 V HN 0.621 nan 8.190 nan 0.000 0.424 146 Q N 3.969 123.701 119.800 -0.113 0.000 2.314 146 Q HA 0.624 4.965 4.340 0.001 0.000 0.257 146 Q C -0.977 174.991 176.000 -0.053 0.000 0.975 146 Q CA -0.024 55.720 55.803 -0.099 0.000 0.933 146 Q CB 1.612 30.303 28.738 -0.079 0.000 1.195 146 Q HN 0.616 nan 8.270 nan 0.000 0.426 147 I N 1.793 122.347 120.570 -0.027 0.000 2.603 147 I HA 0.445 4.615 4.170 0.001 0.000 0.300 147 I C 0.189 176.345 176.117 0.064 0.000 1.017 147 I CA -0.645 60.675 61.300 0.034 0.000 1.098 147 I CB 2.174 40.218 38.000 0.072 0.000 1.279 147 I HN 0.574 nan 8.210 nan 0.000 0.437 148 T N 0.966 115.576 114.554 0.092 0.000 2.901 148 T HA 0.923 5.274 4.350 0.001 0.000 0.293 148 T C -0.074 174.706 174.700 0.134 0.000 1.084 148 T CA -0.137 62.047 62.100 0.139 0.000 1.008 148 T CB 2.081 71.015 68.868 0.110 0.000 1.170 148 T HN 1.239 nan 8.240 nan 0.000 0.509 149 G N 1.191 110.090 108.800 0.164 0.000 2.384 149 G HA2 0.128 4.089 3.960 0.001 0.000 0.200 149 G HA3 0.128 4.089 3.960 0.001 0.000 0.200 149 G C -3.040 171.956 174.900 0.160 0.000 1.205 149 G CA -0.348 44.827 45.100 0.126 0.000 1.116 149 G HN 0.865 nan 8.290 nan 0.000 0.547 150 P HA 0.524 nan 4.420 nan 0.000 0.273 150 P C -0.469 176.871 177.300 0.066 0.000 1.250 150 P CA -0.051 63.105 63.100 0.093 0.000 0.793 150 P CB 1.379 33.152 31.700 0.122 0.000 1.011 151 V N -0.414 119.527 119.914 0.046 0.000 2.789 151 V HA 0.755 4.876 4.120 0.001 0.000 0.311 151 V C 0.240 176.352 176.094 0.030 0.000 1.073 151 V CA 0.175 62.495 62.300 0.033 0.000 0.921 151 V CB 1.186 33.021 31.823 0.020 0.000 1.009 151 V HN 1.121 nan 8.190 nan 0.000 0.426 152 G N 3.549 112.369 108.800 0.034 0.000 2.788 152 G HA2 -0.032 3.929 3.960 0.001 0.000 0.686 152 G HA3 -0.032 3.929 3.960 0.001 0.000 0.686 152 G C -0.388 174.545 174.900 0.054 0.000 1.147 152 G CA -0.193 44.931 45.100 0.041 0.000 0.755 152 G HN 0.638 nan 8.290 nan 0.000 0.634 153 K N 0.835 121.272 120.400 0.062 0.000 2.538 153 K HA 0.134 4.455 4.320 0.001 0.000 0.215 153 K C 1.696 178.354 176.600 0.098 0.000 1.345 153 K CA 0.593 56.922 56.287 0.070 0.000 0.985 153 K CB 0.814 33.346 32.500 0.054 0.000 1.116 153 K HN 0.533 nan 8.250 nan 0.000 0.582 154 E N 1.493 121.754 120.200 0.102 0.000 2.058 154 E HA -0.075 4.275 4.350 0.001 0.000 0.194 154 E C 1.231 177.958 176.600 0.213 0.000 0.997 154 E CA 1.412 57.887 56.400 0.126 0.000 0.801 154 E CB 0.102 29.864 29.700 0.104 0.000 0.746 154 E HN -0.012 nan 8.360 nan 0.000 0.450 155 M N 0.812 120.557 119.600 0.242 0.000 2.571 155 M HA 0.202 4.683 4.480 0.001 0.000 0.235 155 M C -0.236 176.332 176.300 0.447 0.000 1.216 155 M CA -0.016 55.527 55.300 0.406 0.000 0.979 155 M CB -0.621 32.119 32.600 0.232 0.000 1.616 155 M HN 0.047 nan 8.290 nan 0.000 0.469 156 L N 0.709 122.113 121.223 0.302 0.000 2.461 156 L HA 0.165 4.506 4.340 0.001 0.000 0.272 156 L C 0.787 177.705 176.870 0.080 0.000 1.197 156 L CA -0.013 54.915 54.840 0.147 0.000 0.836 156 L CB 0.341 42.444 42.059 0.073 0.000 1.105 156 L HN 0.222 nan 8.230 nan 0.000 0.477 157 M N 2.908 122.334 119.600 -0.290 0.000 2.245 157 M HA 0.191 4.672 4.480 0.001 0.000 0.330 157 M C -2.142 173.999 176.300 -0.266 0.000 1.098 157 M CA -1.384 53.577 55.300 -0.564 0.000 1.172 157 M CB 0.158 32.223 32.600 -0.892 0.000 1.467 157 M HN 0.261 nan 8.290 nan 0.000 0.454 158 P HA 0.127 nan 4.420 nan 0.000 0.274 158 P C -0.493 176.698 177.300 -0.181 0.000 1.231 158 P CA -0.091 62.804 63.100 -0.341 0.000 0.790 158 P CB 0.588 31.819 31.700 -0.781 0.000 0.951 159 K N 0.300 120.635 120.400 -0.107 0.000 2.103 159 K HA -0.073 4.247 4.320 0.001 0.000 0.204 159 K C 0.649 177.288 176.600 0.066 0.000 1.052 159 K CA 0.805 57.086 56.287 -0.010 0.000 0.945 159 K CB -0.252 32.252 32.500 0.008 0.000 0.722 159 K HN 0.511 nan 8.250 nan 0.000 0.443 160 D N 2.091 122.512 120.400 0.034 0.000 2.368 160 D HA -0.028 4.612 4.640 0.001 0.000 0.268 160 D C -1.512 174.851 176.300 0.106 0.000 1.298 160 D CA -1.626 52.420 54.000 0.076 0.000 0.938 160 D CB 1.046 41.920 40.800 0.122 0.000 1.101 160 D HN 0.048 nan 8.370 nan 0.000 0.509 161 P HA -0.076 nan 4.420 nan 0.000 0.230 161 P C -0.175 176.989 177.300 -0.227 0.000 1.158 161 P CA 0.699 63.731 63.100 -0.113 0.000 0.769 161 P CB 0.273 31.817 31.700 -0.260 0.000 0.807 162 N N -0.661 117.957 118.700 -0.136 0.000 2.282 162 N HA 0.281 5.022 4.740 0.001 0.000 0.240 162 N C 0.267 175.751 175.510 -0.044 0.000 1.182 162 N CA -0.418 52.508 53.050 -0.207 0.000 0.874 162 N CB 0.504 38.910 38.487 -0.134 0.000 1.126 162 N HN 0.065 nan 8.380 nan 0.000 0.516 163 A N 0.281 123.171 122.820 0.115 0.000 2.346 163 A HA 0.366 4.687 4.320 0.001 0.000 0.252 163 A C 0.332 178.122 177.584 0.343 0.000 1.089 163 A CA 0.234 52.445 52.037 0.289 0.000 0.797 163 A CB 0.319 19.529 19.000 0.351 0.000 1.047 163 A HN 0.112 nan 8.150 nan 0.000 0.494 164 T N 1.734 116.514 114.554 0.376 0.000 2.753 164 T HA 0.491 4.841 4.350 0.001 0.000 0.297 164 T C -0.284 174.679 174.700 0.438 0.000 0.981 164 T CA 0.266 62.585 62.100 0.364 0.000 0.956 164 T CB -0.245 68.787 68.868 0.273 0.000 0.936 164 T HN 0.378 nan 8.240 nan 0.000 0.463 165 I N 4.957 125.791 120.570 0.440 0.000 2.354 165 I HA 0.424 4.595 4.170 0.001 0.000 0.286 165 I C -0.189 176.122 176.117 0.324 0.000 1.007 165 I CA -0.650 60.893 61.300 0.405 0.000 1.167 165 I CB 1.198 39.386 38.000 0.314 0.000 1.320 165 I HN 0.447 nan 8.210 nan 0.000 0.458 166 I N 7.077 127.811 120.570 0.273 0.000 2.312 166 I HA 0.349 4.519 4.170 0.001 0.000 0.290 166 I C -0.266 175.843 176.117 -0.012 0.000 1.008 166 I CA -0.279 61.105 61.300 0.140 0.000 1.226 166 I CB 1.106 39.147 38.000 0.067 0.000 1.371 166 I HN 0.463 nan 8.210 nan 0.000 0.468 167 M N 7.329 126.815 119.600 -0.189 0.000 2.114 167 M HA 0.413 4.894 4.480 0.001 0.000 0.332 167 M C -1.297 174.719 176.300 -0.472 0.000 1.014 167 M CA -0.737 54.137 55.300 -0.711 0.000 0.956 167 M CB 1.508 33.335 32.600 -1.289 0.000 1.551 167 M HN 0.237 nan 8.290 nan 0.000 0.427 168 L N 3.379 124.401 121.223 -0.336 0.000 2.280 168 L HA 0.835 5.176 4.340 0.001 0.000 0.287 168 L C -0.197 176.745 176.870 0.120 0.000 1.023 168 L CA -0.599 54.190 54.840 -0.085 0.000 0.819 168 L CB 0.828 42.808 42.059 -0.132 0.000 1.212 168 L HN 0.821 nan 8.230 nan 0.000 0.420 169 A N 2.170 125.103 122.820 0.188 0.000 2.475 169 A HA 0.928 5.249 4.320 0.001 0.000 0.301 169 A C -0.382 177.319 177.584 0.195 0.000 1.059 169 A CA -0.439 51.773 52.037 0.292 0.000 0.710 169 A CB 1.747 21.032 19.000 0.475 0.000 1.288 169 A HN 0.639 nan 8.150 nan 0.000 0.408 170 T N -0.626 114.016 114.554 0.146 0.000 2.886 170 T HA 0.698 5.049 4.350 0.001 0.000 0.292 170 T C 0.780 175.546 174.700 0.110 0.000 1.012 170 T CA 0.268 62.439 62.100 0.118 0.000 0.982 170 T CB 1.083 69.991 68.868 0.067 0.000 1.018 170 T HN 2.595 nan 8.240 nan 0.000 0.451 171 G N 3.088 111.967 108.800 0.131 0.000 2.634 171 G HA2 -0.397 3.564 3.960 0.001 0.000 0.309 171 G HA3 -0.397 3.564 3.960 0.001 0.000 0.309 171 G C 1.202 176.206 174.900 0.173 0.000 1.265 171 G CA 1.524 46.706 45.100 0.135 0.000 0.998 171 G HN 1.995 nan 8.290 nan 0.000 0.551 172 T N -0.791 113.877 114.554 0.190 0.000 3.077 172 T HA 0.234 4.585 4.350 0.001 0.000 0.269 172 T C 2.284 177.119 174.700 0.226 0.000 1.146 172 T CA 1.484 63.725 62.100 0.235 0.000 1.091 172 T CB -0.427 68.606 68.868 0.274 0.000 0.892 172 T HN 1.727 nan 8.240 nan 0.000 0.533 173 G N 1.153 110.058 108.800 0.175 0.000 2.625 173 G HA2 -0.027 3.934 3.960 0.001 0.000 0.214 173 G HA3 -0.027 3.934 3.960 0.001 0.000 0.214 173 G C 1.199 176.118 174.900 0.033 0.000 1.132 173 G CA 0.339 45.495 45.100 0.094 0.000 0.782 173 G HN 0.559 nan 8.290 nan 0.000 0.538 174 I N 1.194 121.872 120.570 0.180 0.000 2.614 174 I HA 0.099 4.270 4.170 0.001 0.000 0.258 174 I C 2.771 178.961 176.117 0.121 0.000 1.189 174 I CA 0.697 62.166 61.300 0.282 0.000 1.462 174 I CB -0.195 38.076 38.000 0.452 0.000 1.092 174 I HN 0.167 nan 8.210 nan 0.000 0.442 175 A N 2.376 125.225 122.820 0.049 0.000 1.859 175 A HA -0.197 4.124 4.320 0.001 0.000 0.218 175 A C 0.198 177.662 177.584 -0.200 0.000 1.209 175 A CA 2.517 54.536 52.037 -0.030 0.000 0.639 175 A CB -2.476 16.523 19.000 -0.001 0.000 0.835 175 A HN 0.448 nan 8.150 nan 0.000 0.450 176 P HA -0.139 nan 4.420 nan 0.000 0.219 176 P C 0.999 177.907 177.300 -0.653 0.000 1.146 176 P CA 1.121 63.892 63.100 -0.549 0.000 0.808 176 P CB -0.255 30.997 31.700 -0.746 0.000 0.779 177 F N 0.540 120.279 119.950 -0.352 0.000 2.293 177 F HA 0.094 4.621 4.527 0.000 0.000 0.297 177 F C 2.856 178.651 175.800 -0.008 0.000 1.089 177 F CA 0.256 58.056 58.000 -0.335 0.000 1.377 177 F CB -1.430 37.447 39.000 -0.204 0.000 1.051 177 F HN -0.136 nan 8.300 nan 0.000 0.511 178 R N -0.083 120.530 120.500 0.188 0.000 2.096 178 R HA -0.142 4.199 4.340 0.001 0.000 0.235 178 R C 2.484 178.887 176.300 0.172 0.000 1.127 178 R CA 1.453 57.673 56.100 0.201 0.000 0.968 178 R CB -0.434 29.777 30.300 -0.148 0.000 0.861 178 R HN 0.201 nan 8.270 nan 0.000 0.440 179 S N -0.315 115.430 115.700 0.075 0.000 2.356 179 S HA -0.116 4.355 4.470 0.001 0.000 0.223 179 S C 1.636 176.413 174.600 0.295 0.000 1.032 179 S CA 1.039 59.317 58.200 0.129 0.000 1.005 179 S CB -0.289 62.966 63.200 0.092 0.000 0.867 179 S HN 0.345 nan 8.310 nan 0.000 0.449 180 F N 1.919 121.877 119.950 0.014 0.000 2.046 180 F HA 0.001 4.528 4.527 0.001 0.000 0.297 180 F C 2.204 177.948 175.800 -0.093 0.000 1.123 180 F CA 0.861 58.822 58.000 -0.066 0.000 1.199 180 F CB -1.216 37.749 39.000 -0.058 0.000 0.972 180 F HN 0.188 nan 8.300 nan 0.000 0.474 181 L N -2.279 119.066 121.223 0.203 0.000 2.079 181 L HA -0.259 4.081 4.340 0.001 0.000 0.210 181 L C 2.370 179.217 176.870 -0.039 0.000 1.081 181 L CA 1.259 56.106 54.840 0.011 0.000 0.752 181 L CB -0.770 41.343 42.059 0.091 0.000 0.896 181 L HN 0.200 nan 8.230 nan 0.000 0.433 182 W N 0.604 121.858 121.300 -0.077 0.000 2.358 182 W HA -0.188 4.470 4.660 -0.002 0.000 0.303 182 W C 2.791 179.353 176.519 0.072 0.000 1.208 182 W CA 1.462 58.809 57.345 0.003 0.000 1.274 182 W CB -0.181 29.344 29.460 0.108 0.000 1.138 182 W HN 0.035 nan 8.180 nan 0.000 0.515 183 K N -0.381 120.176 120.400 0.262 0.000 2.097 183 K HA -0.162 4.158 4.320 0.001 0.000 0.205 183 K C 1.907 178.597 176.600 0.149 0.000 1.050 183 K CA 1.459 57.898 56.287 0.253 0.000 0.938 183 K CB -0.293 32.226 32.500 0.032 0.000 0.718 183 K HN 0.104 nan 8.250 nan 0.000 0.442 184 M N -0.755 118.751 119.600 -0.157 0.000 2.123 184 M HA -0.056 4.425 4.480 0.001 0.000 0.263 184 M C 1.080 177.021 176.300 -0.598 0.000 1.069 184 M CA 1.578 56.561 55.300 -0.529 0.000 1.133 184 M CB 0.100 31.924 32.600 -1.293 0.000 1.356 184 M HN 0.078 nan 8.290 nan 0.000 0.415 185 F N -3.066 116.823 119.950 -0.103 0.000 2.752 185 F HA 0.209 4.736 4.527 -0.000 0.000 0.310 185 F C 1.325 177.135 175.800 0.017 0.000 1.097 185 F CA -0.133 57.801 58.000 -0.110 0.000 1.238 185 F CB 0.106 38.922 39.000 -0.307 0.000 1.061 185 F HN -0.059 nan 8.300 nan 0.000 0.591 186 F N 0.941 120.847 119.950 -0.072 0.000 2.749 186 F HA 0.272 4.801 4.527 0.003 0.000 0.300 186 F C 0.468 176.178 175.800 -0.150 0.000 1.103 186 F CA -0.263 57.596 58.000 -0.236 0.000 1.342 186 F CB -0.464 38.129 39.000 -0.679 0.000 1.098 186 F HN -0.055 nan 8.300 nan 0.000 0.586 187 E N -0.029 120.226 120.200 0.092 0.000 2.312 187 E HA 0.352 4.702 4.350 0.001 0.000 0.267 187 E C -0.527 175.919 176.600 -0.257 0.000 0.894 187 E CA -1.085 55.261 56.400 -0.089 0.000 0.773 187 E CB 1.993 31.636 29.700 -0.094 0.000 1.241 187 E HN -0.268 nan 8.360 nan 0.000 0.432 188 K N 2.335 122.542 120.400 -0.322 0.000 2.263 188 K HA 0.359 4.680 4.320 0.001 0.000 0.272 188 K C -0.884 175.500 176.600 -0.361 0.000 1.033 188 K CA -0.465 55.681 56.287 -0.234 0.000 0.884 188 K CB 0.760 33.201 32.500 -0.098 0.000 1.107 188 K HN 0.510 nan 8.250 nan 0.000 0.460 189 H N 1.912 121.034 119.070 0.087 0.000 2.589 189 H HA 0.176 4.734 4.556 0.004 0.000 0.335 189 H C 0.159 175.533 175.328 0.076 0.000 1.019 189 H CA -0.524 55.580 56.048 0.093 0.000 1.213 189 H CB 1.660 31.512 29.762 0.151 0.000 1.472 189 H HN 0.493 nan 8.280 nan 0.000 0.508 190 D N 0.907 121.400 120.400 0.155 0.000 2.312 190 D HA -0.120 4.521 4.640 0.001 0.000 0.211 190 D C 1.152 177.511 176.300 0.099 0.000 0.964 190 D CA 0.961 55.019 54.000 0.096 0.000 0.877 190 D CB 0.391 41.230 40.800 0.064 0.000 0.924 190 D HN 0.671 nan 8.370 nan 0.000 0.515 191 D N -1.310 119.171 120.400 0.135 0.000 2.379 191 D HA -0.108 4.532 4.640 0.001 0.000 0.208 191 D C -0.062 176.344 176.300 0.176 0.000 1.065 191 D CA -0.286 53.783 54.000 0.114 0.000 0.848 191 D CB 0.036 40.886 40.800 0.083 0.000 0.949 191 D HN 0.145 nan 8.370 nan 0.000 0.509 192 Y N 1.077 121.413 120.300 0.059 0.000 2.315 192 Y HA 0.374 4.923 4.550 -0.001 0.000 0.324 192 Y C -1.383 174.577 175.900 0.101 0.000 1.062 192 Y CA -0.893 57.233 58.100 0.044 0.000 1.159 192 Y CB 1.357 39.795 38.460 -0.037 0.000 1.145 192 Y HN -0.332 nan 8.280 nan 0.000 0.442 193 K N 7.380 127.600 120.400 -0.300 0.000 2.527 193 K HA 0.217 4.538 4.320 0.001 0.000 0.240 193 K C -1.264 175.116 176.600 -0.367 0.000 0.989 193 K CA -0.724 55.435 56.287 -0.214 0.000 0.985 193 K CB 1.295 33.737 32.500 -0.097 0.000 1.221 193 K HN 0.512 nan 8.250 nan 0.000 0.458 194 F N 2.858 122.480 119.950 -0.547 0.000 2.538 194 F HA 0.003 4.530 4.527 -0.001 0.000 0.371 194 F C 0.708 176.397 175.800 -0.185 0.000 1.087 194 F CA 0.673 58.404 58.000 -0.449 0.000 1.250 194 F CB 0.309 39.071 39.000 -0.398 0.000 1.110 194 F HN 0.581 nan 8.300 nan 0.000 0.570 195 N N 3.228 121.366 118.700 -0.937 0.000 2.381 195 N HA 0.197 4.938 4.740 0.001 0.000 0.257 195 N C 0.250 175.356 175.510 -0.673 0.000 1.409 195 N CA -0.024 52.678 53.050 -0.580 0.000 0.836 195 N CB 0.109 38.421 38.487 -0.290 0.000 1.384 195 N HN 0.807 nan 8.380 nan 0.000 0.490 196 G N 0.514 108.513 108.800 -1.334 0.000 2.882 196 G HA2 0.459 4.420 3.960 0.001 0.000 0.164 196 G HA3 0.459 4.420 3.960 0.001 0.000 0.164 196 G C -0.964 173.839 174.900 -0.162 0.000 1.429 196 G CA -0.239 44.494 45.100 -0.611 0.000 1.059 196 G HN 0.099 nan 8.290 nan 0.000 0.581 197 L N 0.377 121.743 121.223 0.239 0.000 2.376 197 L HA 0.750 5.090 4.340 0.001 0.000 0.275 197 L C 0.075 177.282 176.870 0.563 0.000 0.987 197 L CA -0.515 54.547 54.840 0.370 0.000 0.828 197 L CB 1.524 43.709 42.059 0.210 0.000 1.249 197 L HN 0.577 nan 8.230 nan 0.000 0.409 198 G N 4.027 113.196 108.800 0.615 0.000 2.384 198 G HA2 0.420 4.381 3.960 0.001 0.000 0.316 198 G HA3 0.420 4.381 3.960 0.001 0.000 0.316 198 G C -2.030 173.134 174.900 0.441 0.000 1.160 198 G CA -0.275 45.149 45.100 0.541 0.000 0.936 198 G HN 0.578 nan 8.290 nan 0.000 0.455 199 W N 5.065 126.427 121.300 0.104 0.000 2.424 199 W HA 0.577 5.238 4.660 0.001 0.000 0.318 199 W C -1.708 174.708 176.519 -0.172 0.000 1.016 199 W CA -1.821 55.452 57.345 -0.120 0.000 1.268 199 W CB 1.552 30.965 29.460 -0.077 0.000 1.297 199 W HN 0.354 nan 8.180 nan 0.000 0.428 200 L N 6.529 127.784 121.223 0.052 0.000 2.295 200 L HA 0.636 4.977 4.340 0.001 0.000 0.285 200 L C -1.641 175.026 176.870 -0.338 0.000 1.035 200 L CA -0.175 54.578 54.840 -0.144 0.000 0.806 200 L CB 0.808 42.758 42.059 -0.182 0.000 1.214 200 L HN 0.181 nan 8.230 nan 0.000 0.426 201 F N 6.107 125.940 119.950 -0.194 0.000 2.460 201 F HA 0.544 5.071 4.527 0.002 0.000 0.341 201 F C -0.654 175.117 175.800 -0.047 0.000 1.130 201 F CA -0.551 57.364 58.000 -0.142 0.000 0.962 201 F CB 1.820 40.713 39.000 -0.178 0.000 1.171 201 F HN 0.325 nan 8.300 nan 0.000 0.436 202 L N 3.755 125.083 121.223 0.176 0.000 2.349 202 L HA 0.859 5.200 4.340 0.001 0.000 0.278 202 L C -0.387 176.651 176.870 0.279 0.000 0.996 202 L CA -0.319 54.673 54.840 0.254 0.000 0.825 202 L CB 1.502 43.767 42.059 0.343 0.000 1.243 202 L HN 0.565 nan 8.230 nan 0.000 0.412 203 G N 4.973 113.909 108.800 0.226 0.000 2.422 203 G HA2 0.624 4.585 3.960 0.001 0.000 0.317 203 G HA3 0.624 4.585 3.960 0.001 0.000 0.317 203 G C -1.170 173.831 174.900 0.169 0.000 1.210 203 G CA -0.145 45.075 45.100 0.199 0.000 0.930 203 G HN 0.978 nan 8.290 nan 0.000 0.468 204 V N 0.390 120.388 119.914 0.140 0.000 3.159 204 V HA 0.738 4.858 4.120 0.001 0.000 0.308 204 V C -2.097 174.040 176.094 0.071 0.000 1.190 204 V CA -2.024 60.338 62.300 0.104 0.000 1.037 204 V CB 2.406 34.278 31.823 0.081 0.000 1.060 204 V HN 0.437 nan 8.190 nan 0.000 0.437 205 P HA 0.033 nan 4.420 nan 0.000 0.217 205 P C 0.563 177.868 177.300 0.007 0.000 1.154 205 P CA 1.829 64.950 63.100 0.035 0.000 0.841 205 P CB 0.124 31.855 31.700 0.051 0.000 0.788 206 T N -5.001 109.557 114.554 0.006 0.000 2.901 206 T HA 0.421 4.772 4.350 0.001 0.000 0.293 206 T C 1.052 175.738 174.700 -0.025 0.000 1.084 206 T CA -0.509 61.585 62.100 -0.010 0.000 1.008 206 T CB 1.408 70.271 68.868 -0.009 0.000 1.170 206 T HN -0.240 nan 8.240 nan 0.000 0.509 207 S N 0.881 116.560 115.700 -0.035 0.000 2.419 207 S HA -0.092 4.379 4.470 0.001 0.000 0.233 207 S C 2.096 176.655 174.600 -0.067 0.000 1.016 207 S CA 1.390 59.555 58.200 -0.059 0.000 0.974 207 S CB -0.550 62.620 63.200 -0.049 0.000 0.786 207 S HN 0.950 nan 8.310 nan 0.000 0.492 208 S N 0.530 116.199 115.700 -0.051 0.000 2.607 208 S HA 0.146 4.617 4.470 0.001 0.000 0.224 208 S C 1.151 175.713 174.600 -0.063 0.000 0.969 208 S CA 0.214 58.379 58.200 -0.058 0.000 0.927 208 S CB -0.054 63.118 63.200 -0.045 0.000 0.772 208 S HN 0.269 nan 8.310 nan 0.000 0.533 209 S N 0.750 116.420 115.700 -0.051 0.000 2.578 209 S HA 0.368 4.839 4.470 0.001 0.000 0.231 209 S C -0.021 174.553 174.600 -0.043 0.000 0.994 209 S CA -0.481 57.697 58.200 -0.038 0.000 0.956 209 S CB -0.062 63.138 63.200 -0.001 0.000 0.870 209 S HN 0.317 nan 8.310 nan 0.000 0.494 210 L N 3.592 124.767 121.223 -0.080 0.000 2.505 210 L HA 0.225 4.566 4.340 0.001 0.000 0.279 210 L C -0.286 176.537 176.870 -0.079 0.000 1.211 210 L CA 0.220 54.996 54.840 -0.106 0.000 1.059 210 L CB -0.931 40.993 42.059 -0.224 0.000 1.340 210 L HN 0.266 nan 8.230 nan 0.000 0.447 211 L N 5.160 126.367 121.223 -0.027 0.000 2.513 211 L HA -0.006 4.335 4.340 0.001 0.000 0.272 211 L C 0.470 177.327 176.870 -0.022 0.000 1.187 211 L CA -0.319 54.420 54.840 -0.169 0.000 0.895 211 L CB -0.431 41.554 42.059 -0.124 0.000 1.147 211 L HN 0.577 nan 8.230 nan 0.000 0.483 212 Y N 0.673 120.950 120.300 -0.039 0.000 4.079 212 Y HA -0.342 4.209 4.550 0.002 0.000 0.223 212 Y C 1.756 177.465 175.900 -0.319 0.000 1.155 212 Y CA 1.073 59.028 58.100 -0.243 0.000 1.805 212 Y CB -1.892 36.308 38.460 -0.434 0.000 1.571 212 Y HN 0.642 nan 8.280 nan 0.000 0.654 213 K N 0.867 121.291 120.400 0.041 0.000 2.074 213 K HA -0.279 4.042 4.320 0.001 0.000 0.209 213 K C 1.459 178.139 176.600 0.133 0.000 1.048 213 K CA 2.295 58.678 56.287 0.160 0.000 0.926 213 K CB 0.052 32.556 32.500 0.006 0.000 0.713 213 K HN 0.501 nan 8.250 nan 0.000 0.444 214 E N 0.838 121.067 120.200 0.049 0.000 2.110 214 E HA -0.174 4.177 4.350 0.001 0.000 0.193 214 E C 1.783 178.434 176.600 0.085 0.000 0.988 214 E CA 1.478 57.917 56.400 0.065 0.000 0.804 214 E CB -0.150 29.572 29.700 0.037 0.000 0.745 214 E HN 0.471 nan 8.360 nan 0.000 0.458 215 E N -0.357 119.852 120.200 0.015 0.000 2.072 215 E HA -0.103 4.248 4.350 0.001 0.000 0.191 215 E C 1.543 178.167 176.600 0.040 0.000 0.985 215 E CA 0.821 57.248 56.400 0.045 0.000 0.801 215 E CB -0.163 29.517 29.700 -0.034 0.000 0.750 215 E HN 0.239 nan 8.360 nan 0.000 0.452 216 F N 0.277 120.372 119.950 0.242 0.000 2.293 216 F HA 0.003 4.530 4.527 0.001 0.000 0.300 216 F C 2.346 178.306 175.800 0.267 0.000 1.086 216 F CA 1.021 59.183 58.000 0.270 0.000 1.375 216 F CB -1.083 38.172 39.000 0.425 0.000 1.045 216 F HN 0.041 nan 8.300 nan 0.000 0.516 217 G N 0.033 109.046 108.800 0.355 0.000 2.402 217 G HA2 -0.213 3.748 3.960 0.001 0.000 0.216 217 G HA3 -0.213 3.748 3.960 0.001 0.000 0.216 217 G C 1.780 176.788 174.900 0.180 0.000 1.162 217 G CA 0.469 45.714 45.100 0.241 0.000 0.777 217 G HN 0.272 nan 8.290 nan 0.000 0.539 218 K N -0.454 120.057 120.400 0.184 0.000 2.155 218 K HA 0.142 4.463 4.320 0.001 0.000 0.203 218 K C 2.578 179.283 176.600 0.175 0.000 1.052 218 K CA 0.702 57.093 56.287 0.174 0.000 0.948 218 K CB -0.158 32.466 32.500 0.207 0.000 0.728 218 K HN 0.292 nan 8.250 nan 0.000 0.448 219 M N 0.529 120.196 119.600 0.111 0.000 2.132 219 M HA -0.148 4.333 4.480 0.001 0.000 0.263 219 M C 2.154 178.404 176.300 -0.084 0.000 1.065 219 M CA 1.341 56.552 55.300 -0.149 0.000 1.122 219 M CB -0.059 32.224 32.600 -0.528 0.000 1.365 219 M HN -0.135 nan 8.290 nan 0.000 0.411 220 K N 0.772 121.273 120.400 0.168 0.000 2.209 220 K HA -0.155 4.166 4.320 0.001 0.000 0.204 220 K C 1.634 178.248 176.600 0.023 0.000 1.048 220 K CA 1.408 57.780 56.287 0.141 0.000 0.940 220 K CB -0.124 32.437 32.500 0.102 0.000 0.729 220 K HN 0.351 nan 8.250 nan 0.000 0.451 221 E N 0.122 120.344 120.200 0.036 0.000 2.112 221 E HA -0.128 4.223 4.350 0.001 0.000 0.190 221 E C 1.512 178.115 176.600 0.005 0.000 0.979 221 E CA 0.779 57.191 56.400 0.021 0.000 0.814 221 E CB 0.098 29.821 29.700 0.038 0.000 0.762 221 E HN 0.415 nan 8.360 nan 0.000 0.460 222 R N -0.764 119.738 120.500 0.003 0.000 2.312 222 R HA 0.276 4.616 4.340 0.001 0.000 0.205 222 R C 0.431 176.721 176.300 -0.016 0.000 0.904 222 R CA 0.596 56.700 56.100 0.008 0.000 1.052 222 R CB 0.664 30.994 30.300 0.051 0.000 1.014 222 R HN -0.013 nan 8.270 nan 0.000 0.503 223 A N 2.365 125.128 122.820 -0.095 0.000 3.365 223 A HA 0.315 4.636 4.320 0.001 0.000 0.258 223 A C -2.059 175.459 177.584 -0.110 0.000 0.964 223 A CA -1.070 50.897 52.037 -0.116 0.000 0.988 223 A CB 0.852 19.661 19.000 -0.317 0.000 1.193 223 A HN 0.025 nan 8.150 nan 0.000 0.508 224 P HA -0.216 nan 4.420 nan 0.000 0.221 224 P C 0.701 177.953 177.300 -0.080 0.000 1.145 224 P CA 1.557 64.615 63.100 -0.069 0.000 0.795 224 P CB 0.249 31.918 31.700 -0.052 0.000 0.775 225 E N -1.667 118.503 120.200 -0.048 0.000 2.498 225 E HA 0.120 4.471 4.350 0.001 0.000 0.203 225 E C 0.887 177.485 176.600 -0.004 0.000 1.013 225 E CA -0.200 56.172 56.400 -0.047 0.000 0.927 225 E CB -0.258 29.421 29.700 -0.035 0.000 1.012 225 E HN 0.228 nan 8.360 nan 0.000 0.482 226 N N 0.138 118.873 118.700 0.059 0.000 2.181 226 N HA 0.112 4.853 4.740 0.001 0.000 0.207 226 N C -1.038 174.690 175.510 0.364 0.000 1.182 226 N CA 0.021 53.212 53.050 0.235 0.000 0.893 226 N CB 0.940 39.679 38.487 0.420 0.000 1.032 226 N HN 0.064 nan 8.380 nan 0.000 0.513 227 F N 1.749 121.623 119.950 -0.126 0.000 2.547 227 F HA 0.481 5.010 4.527 0.004 0.000 0.316 227 F C -1.011 174.618 175.800 -0.284 0.000 1.121 227 F CA -0.835 57.040 58.000 -0.207 0.000 0.911 227 F CB 1.213 39.864 39.000 -0.583 0.000 1.179 227 F HN -0.334 nan 8.300 nan 0.000 0.443 228 R N 4.544 124.480 120.500 -0.939 0.000 2.628 228 R HA 0.818 5.158 4.340 0.001 0.000 0.288 228 R C -1.784 173.801 176.300 -1.192 0.000 0.980 228 R CA -1.117 54.336 56.100 -1.077 0.000 0.891 228 R CB 2.636 32.165 30.300 -1.285 0.000 1.188 228 R HN 0.445 nan 8.270 nan 0.000 0.450 229 V N 1.261 120.579 119.914 -0.993 0.000 2.789 229 V HA 0.473 4.594 4.120 0.001 0.000 0.311 229 V C -0.819 174.838 176.094 -0.730 0.000 1.073 229 V CA -0.926 60.854 62.300 -0.865 0.000 0.921 229 V CB 2.442 33.755 31.823 -0.850 0.000 1.009 229 V HN 0.723 nan 8.190 nan 0.000 0.426 230 D N 2.171 122.123 120.400 -0.747 0.000 2.863 230 D HA 0.443 5.083 4.640 0.001 0.000 0.245 230 D C -1.443 174.620 176.300 -0.395 0.000 1.211 230 D CA -0.144 53.551 54.000 -0.509 0.000 0.888 230 D CB 2.474 43.025 40.800 -0.414 0.000 1.483 230 D HN 0.508 nan 8.370 nan 0.000 0.533 231 Y N 0.249 120.564 120.300 0.025 0.000 2.419 231 Y HA 0.574 5.125 4.550 0.001 0.000 0.328 231 Y C 0.491 176.449 175.900 0.097 0.000 1.162 231 Y CA -1.058 57.082 58.100 0.067 0.000 1.174 231 Y CB 1.821 40.318 38.460 0.063 0.000 1.228 231 Y HN 0.373 nan 8.280 nan 0.000 0.473 232 A N 2.022 125.010 122.820 0.280 0.000 2.545 232 A HA 0.593 4.914 4.320 0.001 0.000 0.300 232 A C -1.549 176.104 177.584 0.115 0.000 1.252 232 A CA -0.570 51.573 52.037 0.176 0.000 0.753 232 A CB 0.076 19.184 19.000 0.180 0.000 1.144 232 A HN 0.510 nan 8.150 nan 0.000 0.457 233 V N 3.538 123.491 119.914 0.065 0.000 2.304 233 V HA 0.148 4.269 4.120 0.001 0.000 0.269 233 V C 1.595 177.652 176.094 -0.061 0.000 1.036 233 V CA 0.472 62.780 62.300 0.013 0.000 0.840 233 V CB 0.267 32.096 31.823 0.011 0.000 1.036 233 V HN 1.076 nan 8.190 nan 0.000 0.466 234 S N 4.744 120.366 115.700 -0.130 0.000 2.383 234 S HA -0.188 4.282 4.470 0.001 0.000 0.229 234 S C 1.627 176.093 174.600 -0.224 0.000 1.030 234 S CA 1.031 59.035 58.200 -0.327 0.000 1.002 234 S CB -0.266 62.584 63.200 -0.583 0.000 0.829 234 S HN 0.731 nan 8.310 nan 0.000 0.467 235 R N 0.758 121.191 120.500 -0.111 0.000 2.310 235 R HA 0.257 4.597 4.340 0.001 0.000 0.202 235 R C 1.466 177.737 176.300 -0.049 0.000 0.933 235 R CA 0.778 56.838 56.100 -0.067 0.000 1.054 235 R CB 0.029 30.312 30.300 -0.028 0.000 0.985 235 R HN 0.616 nan 8.270 nan 0.000 0.489 236 E N -0.421 119.750 120.200 -0.049 0.000 2.474 236 E HA 0.068 4.419 4.350 0.001 0.000 0.215 236 E C -0.063 176.521 176.600 -0.027 0.000 0.867 236 E CA 0.111 56.493 56.400 -0.030 0.000 1.135 236 E CB 0.813 30.502 29.700 -0.018 0.000 1.147 236 E HN 0.204 nan 8.360 nan 0.000 0.534 237 Q N 0.569 120.346 119.800 -0.038 0.000 2.351 237 Q HA 0.483 4.824 4.340 0.001 0.000 0.273 237 Q C -0.530 175.442 176.000 -0.046 0.000 1.077 237 Q CA -0.629 55.158 55.803 -0.026 0.000 0.843 237 Q CB 2.321 31.057 28.738 -0.003 0.000 1.367 237 Q HN -0.006 nan 8.270 nan 0.000 0.449 238 T N -1.804 112.733 114.554 -0.028 0.000 2.868 238 T HA 0.464 4.815 4.350 0.001 0.000 0.306 238 T C -0.735 173.955 174.700 -0.016 0.000 1.224 238 T CA -1.084 60.998 62.100 -0.029 0.000 1.012 238 T CB 1.185 70.039 68.868 -0.024 0.000 1.221 238 T HN 0.700 nan 8.240 nan 0.000 0.499 239 N N 0.678 119.370 118.700 -0.013 0.000 2.476 239 N HA 0.541 5.282 4.740 0.001 0.000 0.287 239 N C 1.682 177.185 175.510 -0.013 0.000 1.262 239 N CA -0.372 52.671 53.050 -0.012 0.000 0.980 239 N CB 0.060 38.539 38.487 -0.012 0.000 1.163 239 N HN 0.857 nan 8.380 nan 0.000 0.592 240 A N -0.425 122.385 122.820 -0.016 0.000 1.986 240 A HA -0.069 4.252 4.320 0.001 0.000 0.220 240 A C 2.002 179.579 177.584 -0.012 0.000 1.171 240 A CA 2.327 54.355 52.037 -0.015 0.000 0.640 240 A CB -1.491 17.498 19.000 -0.018 0.000 0.811 240 A HN 0.889 nan 8.150 nan 0.000 0.451 241 A N -1.992 120.821 122.820 -0.011 0.000 2.206 241 A HA 0.381 4.702 4.320 0.001 0.000 0.211 241 A C 1.873 179.454 177.584 -0.004 0.000 1.158 241 A CA 1.283 53.315 52.037 -0.008 0.000 0.761 241 A CB -0.964 18.031 19.000 -0.008 0.000 0.801 241 A HN 1.975 nan 8.150 nan 0.000 0.473 242 G N -0.741 108.056 108.800 -0.005 0.000 2.136 242 G HA2 -0.218 3.743 3.960 0.001 0.000 0.242 242 G HA3 -0.218 3.743 3.960 0.001 0.000 0.242 242 G C -0.197 174.703 174.900 -0.002 0.000 0.989 242 G CA 0.289 45.386 45.100 -0.004 0.000 0.682 242 G HN 0.638 nan 8.290 nan 0.000 0.522 243 E N 0.232 120.433 120.200 0.001 0.000 2.277 243 E HA 0.455 4.806 4.350 0.001 0.000 0.274 243 E C 0.671 177.262 176.600 -0.014 0.000 1.022 243 E CA -0.902 55.505 56.400 0.012 0.000 0.853 243 E CB 1.054 30.773 29.700 0.032 0.000 1.086 243 E HN 0.320 nan 8.360 nan 0.000 0.397 244 R N 1.277 121.756 120.500 -0.034 0.000 2.640 244 R HA -0.011 4.329 4.340 0.001 0.000 0.270 244 R C 0.169 176.342 176.300 -0.211 0.000 1.024 244 R CA -0.055 55.941 56.100 -0.174 0.000 1.085 244 R CB 0.209 30.317 30.300 -0.321 0.000 0.963 244 R HN 0.313 nan 8.270 nan 0.000 0.426 245 M N 4.440 123.906 119.600 -0.223 0.000 3.011 245 M HA 0.126 4.607 4.480 0.001 0.000 0.292 245 M C -1.434 174.771 176.300 -0.158 0.000 1.440 245 M CA 0.184 55.411 55.300 -0.120 0.000 1.552 245 M CB -0.371 32.203 32.600 -0.044 0.000 1.187 245 M HN 0.332 nan 8.290 nan 0.000 0.520 246 Y N 1.518 121.843 120.300 0.041 0.000 2.340 246 Y HA 0.234 4.785 4.550 0.001 0.000 0.327 246 Y C 1.490 177.420 175.900 0.050 0.000 1.321 246 Y CA -0.259 57.866 58.100 0.042 0.000 1.433 246 Y CB 0.420 38.894 38.460 0.023 0.000 1.373 246 Y HN 0.558 nan 8.280 nan 0.000 0.538 247 I N 0.860 121.576 120.570 0.243 0.000 2.208 247 I HA -0.342 3.829 4.170 0.001 0.000 0.245 247 I C 2.306 178.454 176.117 0.053 0.000 1.097 247 I CA 1.631 63.018 61.300 0.145 0.000 1.363 247 I CB -0.216 37.850 38.000 0.110 0.000 1.051 247 I HN 0.777 nan 8.210 nan 0.000 0.413 248 Q N -0.188 119.637 119.800 0.041 0.000 2.167 248 Q HA -0.174 4.167 4.340 0.001 0.000 0.202 248 Q C 1.805 177.801 176.000 -0.007 0.000 0.970 248 Q CA 2.148 57.933 55.803 -0.030 0.000 0.855 248 Q CB -1.196 27.526 28.738 -0.027 0.000 0.911 248 Q HN 0.432 nan 8.270 nan 0.000 0.438 249 T N 1.185 115.778 114.554 0.065 0.000 2.821 249 T HA -0.097 4.253 4.350 0.001 0.000 0.267 249 T C 1.799 176.530 174.700 0.051 0.000 1.046 249 T CA 1.500 63.633 62.100 0.056 0.000 1.139 249 T CB -0.128 68.791 68.868 0.086 0.000 0.871 249 T HN 0.263 nan 8.240 nan 0.000 0.454 250 R N 1.256 121.816 120.500 0.100 0.000 2.090 250 R HA 0.203 4.544 4.340 0.001 0.000 0.228 250 R C 2.261 178.700 176.300 0.232 0.000 1.110 250 R CA 1.305 57.517 56.100 0.186 0.000 0.973 250 R CB -0.646 29.836 30.300 0.303 0.000 0.869 250 R HN 0.361 nan 8.270 nan 0.000 0.440 251 M N -0.263 119.358 119.600 0.035 0.000 2.159 251 M HA -0.072 4.409 4.480 0.001 0.000 0.263 251 M C 2.162 178.445 176.300 -0.027 0.000 1.063 251 M CA 1.802 56.996 55.300 -0.177 0.000 1.110 251 M CB -0.299 32.014 32.600 -0.479 0.000 1.374 251 M HN 0.311 nan 8.290 nan 0.000 0.411 252 A N 0.289 123.084 122.820 -0.042 0.000 2.024 252 A HA -0.180 4.141 4.320 0.001 0.000 0.220 252 A C 1.839 179.391 177.584 -0.053 0.000 1.164 252 A CA 1.602 53.607 52.037 -0.052 0.000 0.643 252 A CB -0.677 18.291 19.000 -0.054 0.000 0.806 252 A HN 0.568 nan 8.150 nan 0.000 0.451 253 E N -1.903 118.245 120.200 -0.087 0.000 2.347 253 E HA -0.128 4.222 4.350 0.001 0.000 0.196 253 E C 0.015 176.410 176.600 -0.342 0.000 1.008 253 E CA 0.838 57.082 56.400 -0.261 0.000 0.852 253 E CB -0.098 29.344 29.700 -0.430 0.000 0.783 253 E HN 0.876 nan 8.360 nan 0.000 0.505 254 Y N 0.226 120.589 120.300 0.105 0.000 2.716 254 Y HA 0.144 4.696 4.550 0.002 0.000 0.260 254 Y C 1.489 177.430 175.900 0.069 0.000 1.141 254 Y CA -0.601 57.590 58.100 0.152 0.000 1.168 254 Y CB 0.184 38.813 38.460 0.282 0.000 1.189 254 Y HN -0.070 nan 8.280 nan 0.000 0.549 255 K N 0.008 120.475 120.400 0.111 0.000 2.113 255 K HA -0.203 4.118 4.320 0.001 0.000 0.208 255 K C 0.893 177.565 176.600 0.120 0.000 1.047 255 K CA 1.930 58.249 56.287 0.052 0.000 0.928 255 K CB 0.002 32.480 32.500 -0.036 0.000 0.716 255 K HN 0.206 nan 8.250 nan 0.000 0.446 256 E N 1.697 121.978 120.200 0.135 0.000 2.031 256 E HA -0.177 4.173 4.350 0.001 0.000 0.193 256 E C 2.026 178.763 176.600 0.229 0.000 0.994 256 E CA 1.627 58.129 56.400 0.169 0.000 0.800 256 E CB -0.282 29.497 29.700 0.132 0.000 0.752 256 E HN 0.528 nan 8.360 nan 0.000 0.447 257 E N 1.171 121.523 120.200 0.254 0.000 2.051 257 E HA -0.101 4.249 4.350 0.001 0.000 0.192 257 E C 2.358 179.106 176.600 0.247 0.000 0.991 257 E CA 0.727 57.298 56.400 0.284 0.000 0.799 257 E CB -0.309 29.645 29.700 0.424 0.000 0.748 257 E HN 0.141 nan 8.360 nan 0.000 0.449 258 L N -0.104 121.236 121.223 0.195 0.000 2.046 258 L HA -0.154 4.187 4.340 0.001 0.000 0.208 258 L C 2.417 179.390 176.870 0.172 0.000 1.077 258 L CA 1.109 56.008 54.840 0.099 0.000 0.747 258 L CB -0.490 41.547 42.059 -0.037 0.000 0.896 258 L HN 0.413 nan 8.230 nan 0.000 0.432 259 W N 1.368 122.679 121.300 0.019 0.000 2.358 259 W HA -0.201 4.460 4.660 0.002 0.000 0.303 259 W C 2.292 178.847 176.519 0.061 0.000 1.208 259 W CA 1.351 58.708 57.345 0.020 0.000 1.274 259 W CB 0.096 29.542 29.460 -0.023 0.000 1.138 259 W HN 0.187 nan 8.180 nan 0.000 0.515 260 E N 0.751 120.980 120.200 0.049 0.000 2.110 260 E HA -0.199 4.151 4.350 0.001 0.000 0.193 260 E C 2.268 178.839 176.600 -0.049 0.000 0.988 260 E CA 1.297 57.673 56.400 -0.039 0.000 0.804 260 E CB -0.815 28.931 29.700 0.076 0.000 0.745 260 E HN 0.436 nan 8.360 nan 0.000 0.458 261 L N 0.448 121.691 121.223 0.033 0.000 2.093 261 L HA -0.139 4.202 4.340 0.001 0.000 0.208 261 L C 2.529 179.402 176.870 0.004 0.000 1.085 261 L CA 0.644 55.518 54.840 0.057 0.000 0.755 261 L CB -0.348 41.796 42.059 0.141 0.000 0.904 261 L HN 0.110 nan 8.230 nan 0.000 0.435 262 L N -0.298 120.904 121.223 -0.035 0.000 2.265 262 L HA -0.206 4.134 4.340 0.001 0.000 0.215 262 L C 2.170 178.990 176.870 -0.084 0.000 1.117 262 L CA 1.162 55.985 54.840 -0.029 0.000 0.782 262 L CB -0.367 41.702 42.059 0.017 0.000 0.914 262 L HN 0.265 nan 8.230 nan 0.000 0.441 263 K N -0.093 120.201 120.400 -0.178 0.000 2.487 263 K HA 0.030 4.351 4.320 0.001 0.000 0.192 263 K C 0.304 176.864 176.600 -0.066 0.000 1.027 263 K CA 0.238 56.445 56.287 -0.133 0.000 1.054 263 K CB 0.209 32.572 32.500 -0.229 0.000 0.824 263 K HN 0.254 nan 8.250 nan 0.000 0.510 264 K N 0.996 121.364 120.400 -0.054 0.000 2.144 264 K HA 0.063 4.384 4.320 0.001 0.000 0.270 264 K C 0.149 176.713 176.600 -0.060 0.000 1.005 264 K CA -0.433 55.834 56.287 -0.034 0.000 0.932 264 K CB 1.132 33.630 32.500 -0.003 0.000 1.021 264 K HN -0.112 nan 8.250 nan 0.000 0.462 265 D N 1.114 121.484 120.400 -0.051 0.000 2.264 265 D HA -0.125 4.516 4.640 0.001 0.000 0.208 265 D C 0.765 176.995 176.300 -0.116 0.000 0.966 265 D CA 1.137 55.090 54.000 -0.078 0.000 0.864 265 D CB 0.090 40.871 40.800 -0.032 0.000 0.933 265 D HN 0.522 nan 8.370 nan 0.000 0.499 266 N N 0.092 118.768 118.700 -0.041 0.000 2.320 266 N HA -0.023 4.718 4.740 0.001 0.000 0.237 266 N C -0.639 174.915 175.510 0.073 0.000 1.129 266 N CA -0.088 52.996 53.050 0.058 0.000 0.854 266 N CB 0.075 38.648 38.487 0.144 0.000 1.083 266 N HN -0.263 nan 8.380 nan 0.000 0.504 267 T N 1.284 115.760 114.554 -0.130 0.000 2.758 267 T HA 0.355 4.706 4.350 0.001 0.000 0.285 267 T C -1.225 173.365 174.700 -0.184 0.000 0.981 267 T CA -0.179 61.919 62.100 -0.003 0.000 0.965 267 T CB 0.453 69.338 68.868 0.029 0.000 0.927 267 T HN 0.070 nan 8.240 nan 0.000 0.448 268 Y N 1.487 121.887 120.300 0.167 0.000 2.350 268 Y HA 0.555 5.107 4.550 0.002 0.000 0.338 268 Y C -0.139 175.837 175.900 0.126 0.000 0.961 268 Y CA -1.156 57.027 58.100 0.138 0.000 1.100 268 Y CB 1.350 39.955 38.460 0.241 0.000 1.179 268 Y HN 0.290 nan 8.280 nan 0.000 0.454 269 V N 4.401 124.353 119.914 0.064 0.000 2.435 269 V HA 0.391 4.511 4.120 0.001 0.000 0.290 269 V C -1.049 174.836 176.094 -0.348 0.000 1.030 269 V CA -1.083 61.149 62.300 -0.113 0.000 0.881 269 V CB 0.814 32.449 31.823 -0.313 0.000 0.983 269 V HN 0.580 nan 8.190 nan 0.000 0.445 270 Y N 4.118 124.332 120.300 -0.144 0.000 2.409 270 Y HA 0.694 5.246 4.550 0.002 0.000 0.343 270 Y C 0.063 175.928 175.900 -0.058 0.000 0.973 270 Y CA -0.671 57.415 58.100 -0.023 0.000 1.064 270 Y CB 2.089 40.700 38.460 0.252 0.000 1.207 270 Y HN 0.533 nan 8.280 nan 0.000 0.452 271 M N 4.388 124.053 119.600 0.107 0.000 2.263 271 M HA 0.666 5.146 4.480 0.001 0.000 0.295 271 M C -1.994 174.414 176.300 0.179 0.000 1.028 271 M CA -0.334 55.020 55.300 0.090 0.000 0.921 271 M CB 1.409 33.933 32.600 -0.128 0.000 1.601 271 M HN 0.875 nan 8.290 nan 0.000 0.440 272 C N 3.973 123.405 119.300 0.220 0.000 2.880 272 C HA 1.002 5.463 4.460 0.001 0.000 0.320 272 C C 0.054 175.050 174.990 0.009 0.000 1.176 272 C CA 0.979 60.035 59.018 0.062 0.000 1.390 272 C CB 1.154 28.816 27.740 -0.130 0.000 1.846 272 C HN 1.170 nan 8.230 nan 0.000 0.478 273 G N 3.466 112.161 108.800 -0.175 0.000 2.288 273 G HA2 0.167 4.128 3.960 0.001 0.000 0.227 273 G HA3 0.167 4.128 3.960 0.001 0.000 0.227 273 G C -1.534 172.994 174.900 -0.619 0.000 1.339 273 G CA -0.652 44.257 45.100 -0.317 0.000 1.057 273 G HN 0.944 nan 8.290 nan 0.000 0.470 274 L N 1.425 122.438 121.223 -0.350 0.000 2.462 274 L HA 0.321 4.661 4.340 0.001 0.000 0.272 274 L C 1.150 177.905 176.870 -0.193 0.000 1.166 274 L CA -0.271 54.398 54.840 -0.285 0.000 0.880 274 L CB 0.763 42.749 42.059 -0.122 0.000 1.142 274 L HN 0.585 nan 8.230 nan 0.000 0.473 275 K N 2.598 122.895 120.400 -0.171 0.000 2.484 275 K HA 0.176 4.497 4.320 0.001 0.000 0.280 275 K C 0.987 177.559 176.600 -0.048 0.000 1.013 275 K CA 1.001 57.242 56.287 -0.077 0.000 1.029 275 K CB 0.261 32.740 32.500 -0.035 0.000 0.902 275 K HN 0.856 nan 8.250 nan 0.000 0.481 276 G N 3.702 112.490 108.800 -0.021 0.000 2.253 276 G HA2 -0.274 3.687 3.960 0.001 0.000 0.209 276 G HA3 -0.274 3.687 3.960 0.001 0.000 0.209 276 G C 0.665 175.553 174.900 -0.021 0.000 0.997 276 G CA 0.338 45.427 45.100 -0.018 0.000 0.640 276 G HN 0.718 nan 8.290 nan 0.000 0.496 277 M N 0.699 120.287 119.600 -0.021 0.000 2.394 277 M HA 0.199 4.679 4.480 0.001 0.000 0.264 277 M C 2.063 178.379 176.300 0.027 0.000 1.073 277 M CA 2.157 57.449 55.300 -0.013 0.000 1.111 277 M CB -0.489 32.105 32.600 -0.009 0.000 1.401 277 M HN 0.277 nan 8.290 nan 0.000 0.448 278 E N 2.058 122.295 120.200 0.063 0.000 2.150 278 E HA -0.212 4.139 4.350 0.001 0.000 0.193 278 E C 1.792 178.479 176.600 0.145 0.000 0.985 278 E CA 1.435 57.919 56.400 0.140 0.000 0.814 278 E CB -0.539 29.270 29.700 0.182 0.000 0.752 278 E HN 0.765 nan 8.360 nan 0.000 0.466 279 K N 1.171 121.628 120.400 0.095 0.000 2.026 279 K HA -0.090 4.231 4.320 0.001 0.000 0.208 279 K C 2.311 178.942 176.600 0.052 0.000 1.048 279 K CA 1.619 57.960 56.287 0.090 0.000 0.929 279 K CB -0.565 31.965 32.500 0.050 0.000 0.713 279 K HN 0.192 nan 8.250 nan 0.000 0.439 280 G N 1.227 110.030 108.800 0.006 0.000 2.432 280 G HA2 -0.202 3.759 3.960 0.001 0.000 0.219 280 G HA3 -0.202 3.759 3.960 0.001 0.000 0.219 280 G C 1.488 176.372 174.900 -0.027 0.000 1.135 280 G CA 0.902 45.987 45.100 -0.025 0.000 0.767 280 G HN 0.299 nan 8.290 nan 0.000 0.550 281 I N 0.552 121.124 120.570 0.004 0.000 2.353 281 I HA -0.068 4.103 4.170 0.001 0.000 0.248 281 I C 2.186 178.265 176.117 -0.063 0.000 1.119 281 I CA 0.807 62.101 61.300 -0.010 0.000 1.417 281 I CB -0.125 37.921 38.000 0.078 0.000 1.078 281 I HN 0.011 nan 8.210 nan 0.000 0.421 282 D N 1.014 121.427 120.400 0.022 0.000 2.117 282 D HA -0.181 4.460 4.640 0.001 0.000 0.197 282 D C 1.760 177.935 176.300 -0.209 0.000 0.987 282 D CA 1.220 55.187 54.000 -0.056 0.000 0.829 282 D CB -0.285 40.644 40.800 0.214 0.000 0.961 282 D HN 0.266 nan 8.370 nan 0.000 0.460 283 D N 0.513 120.866 120.400 -0.079 0.000 2.133 283 D HA -0.145 4.496 4.640 0.001 0.000 0.195 283 D C 2.113 178.305 176.300 -0.179 0.000 0.997 283 D CA 0.589 54.537 54.000 -0.085 0.000 0.840 283 D CB -0.036 40.740 40.800 -0.040 0.000 0.947 283 D HN 0.218 nan 8.370 nan 0.000 0.452 284 I N 0.693 121.137 120.570 -0.210 0.000 2.394 284 I HA -0.152 4.019 4.170 0.001 0.000 0.251 284 I C 2.236 178.118 176.117 -0.393 0.000 1.136 284 I CA 0.683 61.836 61.300 -0.245 0.000 1.425 284 I CB -0.684 37.194 38.000 -0.202 0.000 1.079 284 I HN 0.054 nan 8.210 nan 0.000 0.425 285 M N 0.009 119.249 119.600 -0.600 0.000 2.288 285 M HA -0.043 4.438 4.480 0.001 0.000 0.266 285 M C 2.494 178.285 176.300 -0.848 0.000 1.072 285 M CA 0.991 55.697 55.300 -0.991 0.000 1.132 285 M CB -1.010 30.366 32.600 -2.041 0.000 1.386 285 M HN 0.033 nan 8.290 nan 0.000 0.432 286 V N 0.852 120.410 119.914 -0.593 0.000 2.343 286 V HA -0.245 3.876 4.120 0.001 0.000 0.247 286 V C 2.624 178.567 176.094 -0.252 0.000 1.051 286 V CA 2.091 64.228 62.300 -0.272 0.000 1.036 286 V CB -1.075 30.702 31.823 -0.077 0.000 0.654 286 V HN 0.580 nan 8.190 nan 0.000 0.451 287 S N -0.270 115.264 115.700 -0.277 0.000 2.383 287 S HA -0.102 4.368 4.470 0.001 0.000 0.227 287 S C 1.989 176.372 174.600 -0.362 0.000 1.026 287 S CA 1.287 59.337 58.200 -0.250 0.000 0.981 287 S CB -0.537 62.541 63.200 -0.205 0.000 0.818 287 S HN 0.491 nan 8.310 nan 0.000 0.472 288 L N 1.315 122.219 121.223 -0.532 0.000 2.027 288 L HA 0.013 4.353 4.340 0.001 0.000 0.206 288 L C 3.224 179.427 176.870 -1.112 0.000 1.074 288 L CA 1.132 55.471 54.840 -0.836 0.000 0.745 288 L CB -0.838 40.623 42.059 -0.997 0.000 0.898 288 L HN 0.470 nan 8.230 nan 0.000 0.433 289 A N 0.811 123.054 122.820 -0.960 0.000 1.908 289 A HA -0.246 4.074 4.320 0.001 0.000 0.218 289 A C 2.011 179.417 177.584 -0.296 0.000 1.181 289 A CA 1.928 53.604 52.037 -0.602 0.000 0.627 289 A CB -0.645 18.291 19.000 -0.108 0.000 0.818 289 A HN 0.654 nan 8.150 nan 0.000 0.445 290 E N -0.805 119.253 120.200 -0.236 0.000 2.516 290 E HA -0.063 4.288 4.350 0.001 0.000 0.199 290 E C 1.044 177.558 176.600 -0.143 0.000 1.069 290 E CA 0.451 56.770 56.400 -0.134 0.000 0.876 290 E CB -0.000 29.644 29.700 -0.093 0.000 0.843 290 E HN 0.325 nan 8.360 nan 0.000 0.530 291 K N 0.822 121.088 120.400 -0.222 0.000 2.365 291 K HA -0.006 4.314 4.320 0.001 0.000 0.197 291 K C 0.243 176.788 176.600 -0.090 0.000 1.042 291 K CA 0.589 56.773 56.287 -0.171 0.000 0.987 291 K CB 0.373 32.727 32.500 -0.244 0.000 0.779 291 K HN 0.205 nan 8.250 nan 0.000 0.484 292 D N -0.249 120.111 120.400 -0.067 0.000 2.501 292 D HA 0.125 4.766 4.640 0.001 0.000 0.224 292 D C 0.510 176.815 176.300 0.008 0.000 1.202 292 D CA 0.044 54.054 54.000 0.017 0.000 0.829 292 D CB 0.680 41.554 40.800 0.124 0.000 1.023 292 D HN 0.191 nan 8.370 nan 0.000 0.499 293 G N 1.614 110.404 108.800 -0.018 0.000 2.249 293 G HA2 -0.295 3.666 3.960 0.001 0.000 0.273 293 G HA3 -0.295 3.666 3.960 0.001 0.000 0.273 293 G C 0.209 175.113 174.900 0.008 0.000 1.036 293 G CA 0.044 45.140 45.100 -0.006 0.000 0.824 293 G HN 0.397 nan 8.290 nan 0.000 0.504 294 I N -0.098 120.476 120.570 0.007 0.000 2.493 294 I HA 0.311 4.482 4.170 0.001 0.000 0.298 294 I C -0.380 175.773 176.117 0.060 0.000 0.998 294 I CA -0.959 60.360 61.300 0.031 0.000 1.137 294 I CB 1.728 39.745 38.000 0.028 0.000 1.310 294 I HN 0.031 nan 8.210 nan 0.000 0.445 295 D N 5.484 125.938 120.400 0.091 0.000 2.316 295 D HA -0.011 4.630 4.640 0.001 0.000 0.245 295 D C 0.715 177.122 176.300 0.178 0.000 1.171 295 D CA -0.206 53.875 54.000 0.135 0.000 0.856 295 D CB 0.903 41.776 40.800 0.123 0.000 1.090 295 D HN 0.576 nan 8.370 nan 0.000 0.476 296 W N 4.477 125.749 121.300 -0.047 0.000 2.317 296 W HA -0.299 4.361 4.660 0.001 0.000 0.318 296 W C 0.814 177.193 176.519 -0.234 0.000 1.227 296 W CA 0.910 58.149 57.345 -0.176 0.000 1.269 296 W CB -0.257 28.936 29.460 -0.445 0.000 1.155 296 W HN 0.446 nan 8.180 nan 0.000 0.484 297 F N 1.529 121.325 119.950 -0.256 0.000 2.216 297 F HA -0.233 4.295 4.527 0.001 0.000 0.300 297 F C 2.180 177.779 175.800 -0.335 0.000 1.085 297 F CA 1.804 59.557 58.000 -0.412 0.000 1.326 297 F CB -1.032 37.864 39.000 -0.174 0.000 1.027 297 F HN -0.181 nan 8.300 nan 0.000 0.497 298 D N -1.324 119.066 120.400 -0.018 0.000 2.183 298 D HA -0.179 4.462 4.640 0.001 0.000 0.203 298 D C 1.929 178.178 176.300 -0.085 0.000 0.969 298 D CA 0.973 54.957 54.000 -0.027 0.000 0.842 298 D CB -0.470 40.353 40.800 0.038 0.000 0.957 298 D HN 0.259 nan 8.370 nan 0.000 0.484 299 Y N 1.660 121.793 120.300 -0.278 0.000 2.220 299 Y HA -0.057 4.494 4.550 0.001 0.000 0.291 299 Y C 2.144 177.704 175.900 -0.568 0.000 1.129 299 Y CA 1.234 59.148 58.100 -0.309 0.000 1.161 299 Y CB 0.026 38.407 38.460 -0.132 0.000 0.997 299 Y HN -0.214 nan 8.280 nan 0.000 0.522 300 K N 0.480 120.248 120.400 -1.054 0.000 2.097 300 K HA -0.220 4.101 4.320 0.001 0.000 0.206 300 K C 2.076 178.253 176.600 -0.704 0.000 1.049 300 K CA 1.622 57.131 56.287 -1.297 0.000 0.933 300 K CB -0.114 31.368 32.500 -1.696 0.000 0.717 300 K HN 0.259 nan 8.250 nan 0.000 0.442 301 K N 0.625 120.743 120.400 -0.470 0.000 2.063 301 K HA -0.230 4.091 4.320 0.001 0.000 0.208 301 K C 2.337 178.795 176.600 -0.237 0.000 1.048 301 K CA 1.863 57.991 56.287 -0.264 0.000 0.928 301 K CB -0.068 32.333 32.500 -0.165 0.000 0.713 301 K HN 0.285 nan 8.250 nan 0.000 0.442 302 Q N 0.939 120.569 119.800 -0.284 0.000 2.084 302 Q HA -0.160 4.181 4.340 0.001 0.000 0.202 302 Q C 2.022 177.854 176.000 -0.281 0.000 0.978 302 Q CA 1.273 56.928 55.803 -0.246 0.000 0.844 302 Q CB -0.038 28.555 28.738 -0.243 0.000 0.898 302 Q HN 0.288 nan 8.270 nan 0.000 0.426 303 L N 0.436 121.406 121.223 -0.423 0.000 2.083 303 L HA -0.203 4.138 4.340 0.001 0.000 0.209 303 L C 2.547 179.341 176.870 -0.127 0.000 1.083 303 L CA 1.424 56.076 54.840 -0.314 0.000 0.752 303 L CB -0.399 41.439 42.059 -0.369 0.000 0.899 303 L HN 0.192 nan 8.230 nan 0.000 0.433 304 K N -0.026 120.304 120.400 -0.116 0.000 2.026 304 K HA -0.161 4.160 4.320 0.001 0.000 0.208 304 K C 2.235 178.824 176.600 -0.019 0.000 1.048 304 K CA 1.277 57.557 56.287 -0.011 0.000 0.929 304 K CB -0.186 32.303 32.500 -0.018 0.000 0.713 304 K HN 0.265 nan 8.250 nan 0.000 0.439 305 R N -0.047 120.421 120.500 -0.054 0.000 2.105 305 R HA -0.111 4.229 4.340 0.001 0.000 0.239 305 R C 2.178 178.466 176.300 -0.019 0.000 1.135 305 R CA 1.367 57.447 56.100 -0.034 0.000 0.967 305 R CB -0.395 29.876 30.300 -0.049 0.000 0.861 305 R HN 0.278 nan 8.270 nan 0.000 0.442 306 G N 0.272 109.048 108.800 -0.041 0.000 3.181 306 G HA2 -0.073 3.888 3.960 0.001 0.000 0.219 306 G HA3 -0.073 3.888 3.960 0.001 0.000 0.219 306 G C -0.335 174.579 174.900 0.023 0.000 1.182 306 G CA -0.158 44.927 45.100 -0.025 0.000 0.791 306 G HN 0.207 nan 8.290 nan 0.000 0.537 307 D N -0.597 119.830 120.400 0.045 0.000 2.945 307 D HA -0.157 4.484 4.640 0.001 0.000 0.225 307 D C 1.225 177.604 176.300 0.132 0.000 1.158 307 D CA 0.980 55.041 54.000 0.101 0.000 0.805 307 D CB -0.982 39.916 40.800 0.164 0.000 1.098 307 D HN 0.538 nan 8.370 nan 0.000 0.426 308 Q N -1.279 118.538 119.800 0.029 0.000 2.282 308 Q HA 0.087 4.427 4.340 0.001 0.000 0.206 308 Q C 0.480 176.531 176.000 0.085 0.000 0.878 308 Q CA 0.123 55.910 55.803 -0.027 0.000 0.944 308 Q CB 1.214 29.846 28.738 -0.177 0.000 1.100 308 Q HN 0.401 nan 8.270 nan 0.000 0.509 309 W N 2.105 123.321 121.300 -0.140 0.000 2.563 309 W HA 0.344 5.005 4.660 0.002 0.000 0.301 309 W C -1.765 174.685 176.519 -0.116 0.000 1.006 309 W CA -0.511 56.764 57.345 -0.116 0.000 1.382 309 W CB 0.813 30.212 29.460 -0.102 0.000 1.262 309 W HN -0.054 nan 8.180 nan 0.000 0.403 310 N N 4.348 122.851 118.700 -0.328 0.000 2.417 310 N HA 0.430 5.171 4.740 0.001 0.000 0.274 310 N C -0.987 174.435 175.510 -0.146 0.000 0.987 310 N CA -0.342 52.586 53.050 -0.204 0.000 0.912 310 N CB 2.851 41.134 38.487 -0.340 0.000 1.177 310 N HN -0.017 nan 8.380 nan 0.000 0.490 311 V N 1.416 121.324 119.914 -0.009 0.000 2.604 311 V HA 0.395 4.516 4.120 0.001 0.000 0.305 311 V C -0.167 175.974 176.094 0.077 0.000 1.043 311 V CA -0.661 61.657 62.300 0.030 0.000 0.888 311 V CB 1.997 33.872 31.823 0.087 0.000 0.995 311 V HN 0.670 nan 8.190 nan 0.000 0.429 312 E N 3.150 123.399 120.200 0.081 0.000 2.768 312 E HA 0.527 4.878 4.350 0.001 0.000 0.290 312 E C -1.095 175.570 176.600 0.107 0.000 1.100 312 E CA -0.318 56.144 56.400 0.104 0.000 0.768 312 E CB 1.462 31.224 29.700 0.103 0.000 1.501 312 E HN 0.666 nan 8.360 nan 0.000 0.384 313 V N 1.121 121.082 119.914 0.078 0.000 2.881 313 V HA 0.896 5.017 4.120 0.001 0.000 0.316 313 V C -0.675 175.449 176.094 0.049 0.000 1.070 313 V CA -0.600 61.669 62.300 -0.052 0.000 0.976 313 V CB 0.898 32.684 31.823 -0.061 0.000 1.038 313 V HN 0.537 nan 8.190 nan 0.000 0.446 314 Y N 0.000 120.302 120.300 0.003 0.000 2.660 314 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 314 Y CA 0.000 58.093 58.100 -0.011 0.000 1.940 314 Y CB 0.000 38.438 38.460 -0.036 0.000 1.050 314 Y HN 0.000 nan 8.280 nan 0.000 0.758