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 3dz1_1_A DATA FIRST_RESID -2 DATA SEQUENCE SLXXKLTPEA AGTFAIAPTP FHDDGKIDDV SIDRLTDFYA EVGCEGVTVL DATA SEQUENCE GILGEAPKLD AAEAEAVATR FIKRAKSXQV IVGVSAPGFA AXRRLARLSX DATA SEQUENCE DAGAAGVXIA PPPSLRTDEQ ITTYFRQATE AIGDDVPWVL QDYPLTLSVV DATA SEQUENCE XTPKVIRQIV XDSASCVXLK HEDWPGLEKI TTLRGFQKDG SLRPLSILCG DATA SEQUENCE NGGLFLDFEX ERGADGAXTG YCFPDXLVDV VKLSKAGQRD LAHNLFDAHL DATA SEQUENCE PLIRYEHQQG VGLSVRKYVL KKRGLLSSSA QRKPGASLTD TAREEVDYLL DATA SEQUENCE SRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.620 174.600 0.033 0.000 1.055 -2 S CA 0.000 58.219 58.200 0.032 0.000 1.107 -2 S CB 0.000 63.215 63.200 0.026 0.000 0.593 3 L N 2.284 123.541 121.223 0.057 0.000 2.456 3 L HA 0.257 4.589 4.340 -0.013 0.000 0.272 3 L C 0.047 176.925 176.870 0.014 0.000 1.189 3 L CA 1.154 56.022 54.840 0.048 0.000 0.846 3 L CB 0.757 42.837 42.059 0.035 0.000 1.111 3 L HN 0.808 nan 8.230 nan 0.000 0.475 4 T N 1.113 115.669 114.554 0.003 0.000 2.907 4 T HA 0.569 4.912 4.350 -0.013 0.000 0.290 4 T C -2.221 172.451 174.700 -0.046 0.000 1.066 4 T CA -1.674 60.415 62.100 -0.017 0.000 1.012 4 T CB 1.598 70.465 68.868 -0.002 0.000 1.184 4 T HN 0.397 nan 8.240 nan 0.000 0.522 5 P HA 0.109 nan 4.420 nan 0.000 0.230 5 P C 0.564 177.830 177.300 -0.057 0.000 1.158 5 P CA 0.598 63.654 63.100 -0.074 0.000 0.769 5 P CB 0.036 31.695 31.700 -0.068 0.000 0.807 6 E N -0.626 119.555 120.200 -0.032 0.000 2.489 6 E HA 0.183 4.525 4.350 -0.013 0.000 0.193 6 E C 0.701 177.300 176.600 -0.002 0.000 1.057 6 E CA -0.175 56.214 56.400 -0.018 0.000 0.866 6 E CB -0.635 29.061 29.700 -0.006 0.000 0.916 6 E HN 0.118 nan 8.360 nan 0.000 0.500 7 A N 1.023 123.839 122.820 -0.006 0.000 2.540 7 A HA 0.481 4.794 4.320 -0.013 0.000 0.239 7 A C 0.425 178.026 177.584 0.028 0.000 1.061 7 A CA 0.778 52.839 52.037 0.039 0.000 0.758 7 A CB 0.067 19.048 19.000 -0.033 0.000 0.991 7 A HN 0.233 nan 8.150 nan 0.000 0.502 8 A N 1.218 124.112 122.820 0.123 0.000 2.529 8 A HA 0.970 5.283 4.320 -0.013 0.000 0.296 8 A C 0.582 178.268 177.584 0.170 0.000 1.205 8 A CA 0.245 52.337 52.037 0.092 0.000 0.671 8 A CB 0.127 19.151 19.000 0.039 0.000 1.301 8 A HN 2.860 nan 8.150 nan 0.000 0.450 9 G N -1.239 107.622 108.800 0.101 0.000 2.488 9 G HA2 0.206 4.158 3.960 -0.013 0.000 0.237 9 G HA3 0.206 4.158 3.960 -0.013 0.000 0.237 9 G C -0.141 174.837 174.900 0.129 0.000 1.209 9 G CA 0.148 45.301 45.100 0.089 0.000 0.929 9 G HN 1.768 nan 8.290 nan 0.000 0.578 10 T N 1.025 115.638 114.554 0.097 0.000 2.786 10 T HA 0.610 4.952 4.350 -0.013 0.000 0.283 10 T C -1.073 173.674 174.700 0.077 0.000 0.992 10 T CA -0.080 62.080 62.100 0.099 0.000 0.954 10 T CB 1.162 70.044 68.868 0.023 0.000 0.934 10 T HN 0.488 nan 8.240 nan 0.000 0.440 11 F N 2.460 122.359 119.950 -0.086 0.000 2.411 11 F HA 0.625 5.145 4.527 -0.012 0.000 0.352 11 F C 0.613 176.304 175.800 -0.182 0.000 1.123 11 F CA -1.184 56.739 58.000 -0.127 0.000 1.044 11 F CB 1.078 40.017 39.000 -0.101 0.000 1.135 11 F HN 0.636 nan 8.300 nan 0.000 0.461 12 A N 5.449 128.123 122.820 -0.243 0.000 2.328 12 A HA 0.610 4.922 4.320 -0.013 0.000 0.284 12 A C -0.189 177.186 177.584 -0.349 0.000 1.160 12 A CA -0.487 51.306 52.037 -0.407 0.000 0.818 12 A CB -0.001 18.361 19.000 -1.063 0.000 1.087 12 A HN 0.720 nan 8.150 nan 0.000 0.504 13 I N 2.688 123.148 120.570 -0.184 0.000 2.301 13 I HA 0.320 4.482 4.170 -0.013 0.000 0.292 13 I C 0.827 176.873 176.117 -0.118 0.000 1.046 13 I CA 0.023 61.249 61.300 -0.122 0.000 1.282 13 I CB 1.092 39.071 38.000 -0.035 0.000 1.409 13 I HN 0.688 nan 8.210 nan 0.000 0.484 14 A N 9.897 132.606 122.820 -0.185 0.000 2.366 14 A HA 0.599 4.912 4.320 -0.013 0.000 0.272 14 A C -2.229 175.332 177.584 -0.038 0.000 1.135 14 A CA -1.239 50.749 52.037 -0.083 0.000 0.804 14 A CB -0.062 18.744 19.000 -0.325 0.000 1.064 14 A HN 0.445 nan 8.150 nan 0.000 0.499 15 P HA 0.262 nan 4.420 nan 0.000 0.276 15 P C -0.457 176.860 177.300 0.027 0.000 1.261 15 P CA -0.171 62.950 63.100 0.035 0.000 0.800 15 P CB 0.765 32.491 31.700 0.042 0.000 1.066 16 T N 2.644 117.144 114.554 -0.090 0.000 2.738 16 T HA 0.336 4.679 4.350 -0.013 0.000 0.298 16 T C -2.320 172.006 174.700 -0.623 0.000 0.962 16 T CA -1.203 60.736 62.100 -0.269 0.000 0.972 16 T CB 0.038 68.683 68.868 -0.372 0.000 0.928 16 T HN 0.280 nan 8.240 nan 0.000 0.474 17 P HA 0.317 nan 4.420 nan 0.000 0.271 17 P C -0.911 176.062 177.300 -0.546 0.000 1.226 17 P CA -0.152 62.713 63.100 -0.391 0.000 0.765 17 P CB 0.235 31.785 31.700 -0.251 0.000 0.835 18 F N 1.403 121.283 119.950 -0.116 0.000 2.593 18 F HA 0.412 4.931 4.527 -0.014 0.000 0.320 18 F C 1.118 176.816 175.800 -0.170 0.000 1.060 18 F CA -0.586 57.339 58.000 -0.126 0.000 0.940 18 F CB 1.118 40.103 39.000 -0.024 0.000 1.268 18 F HN 0.310 nan 8.300 nan 0.000 0.475 19 H N 0.607 119.816 119.070 0.231 0.000 2.497 19 H HA 0.202 4.751 4.556 -0.012 0.000 0.348 19 H C 0.382 175.770 175.328 0.101 0.000 1.335 19 H CA -0.286 55.833 56.048 0.118 0.000 1.395 19 H CB 0.946 30.753 29.762 0.076 0.000 1.658 19 H HN 0.596 nan 8.280 nan 0.000 0.613 20 D N 0.190 120.714 120.400 0.207 0.000 2.178 20 D HA -0.143 4.489 4.640 -0.013 0.000 0.201 20 D C 0.951 177.291 176.300 0.067 0.000 0.980 20 D CA 1.360 55.425 54.000 0.108 0.000 0.842 20 D CB -0.096 40.749 40.800 0.076 0.000 0.948 20 D HN 0.590 nan 8.370 nan 0.000 0.472 21 D N -0.524 119.922 120.400 0.078 0.000 2.371 21 D HA 0.059 4.692 4.640 -0.013 0.000 0.221 21 D C 1.565 177.871 176.300 0.010 0.000 0.986 21 D CA 0.900 54.922 54.000 0.037 0.000 0.899 21 D CB -0.189 40.634 40.800 0.038 0.000 0.902 21 D HN 0.239 nan 8.370 nan 0.000 0.530 22 G N 0.410 109.217 108.800 0.013 0.000 2.175 22 G HA2 -0.314 3.638 3.960 -0.013 0.000 0.244 22 G HA3 -0.314 3.638 3.960 -0.013 0.000 0.244 22 G C 0.189 175.071 174.900 -0.030 0.000 0.982 22 G CA 0.134 45.157 45.100 -0.129 0.000 0.641 22 G HN 0.740 nan 8.290 nan 0.000 0.527 23 K N 0.885 121.366 120.400 0.135 0.000 2.237 23 K HA 0.622 4.935 4.320 -0.013 0.000 0.270 23 K C 0.580 177.370 176.600 0.318 0.000 1.015 23 K CA -0.874 55.534 56.287 0.201 0.000 0.949 23 K CB 1.255 33.862 32.500 0.179 0.000 0.976 23 K HN 0.228 nan 8.250 nan 0.000 0.472 24 I N 2.274 123.017 120.570 0.288 0.000 2.683 24 I HA -0.115 4.048 4.170 -0.013 0.000 0.286 24 I C 0.314 176.435 176.117 0.007 0.000 1.175 24 I CA 0.230 61.628 61.300 0.164 0.000 1.429 24 I CB 0.156 38.214 38.000 0.097 0.000 1.371 24 I HN 0.704 nan 8.210 nan 0.000 0.569 25 D N 6.405 126.684 120.400 -0.201 0.000 2.479 25 D HA 0.071 4.704 4.640 -0.013 0.000 0.218 25 D C 0.626 176.810 176.300 -0.193 0.000 1.131 25 D CA -0.266 53.538 54.000 -0.328 0.000 0.916 25 D CB 0.543 40.910 40.800 -0.721 0.000 1.022 25 D HN 0.385 nan 8.370 nan 0.000 0.515 26 D N 2.354 122.693 120.400 -0.102 0.000 2.178 26 D HA -0.117 4.515 4.640 -0.013 0.000 0.202 26 D C 2.011 178.233 176.300 -0.130 0.000 0.974 26 D CA 0.729 54.651 54.000 -0.130 0.000 0.841 26 D CB 0.552 41.304 40.800 -0.079 0.000 0.953 26 D HN 0.292 nan 8.370 nan 0.000 0.478 27 V N 0.920 120.791 119.914 -0.072 0.000 2.343 27 V HA -0.210 3.902 4.120 -0.013 0.000 0.247 27 V C 2.520 178.555 176.094 -0.098 0.000 1.051 27 V CA 1.543 63.806 62.300 -0.061 0.000 1.036 27 V CB -0.490 31.328 31.823 -0.009 0.000 0.654 27 V HN 0.122 nan 8.190 nan 0.000 0.451 28 S N -0.472 115.154 115.700 -0.123 0.000 2.406 28 S HA 0.005 4.467 4.470 -0.013 0.000 0.228 28 S C 1.864 176.363 174.600 -0.168 0.000 1.020 28 S CA 1.131 59.246 58.200 -0.142 0.000 0.965 28 S CB -0.267 62.838 63.200 -0.159 0.000 0.798 28 S HN 0.495 nan 8.310 nan 0.000 0.488 29 I N 1.811 122.234 120.570 -0.244 0.000 2.226 29 I HA -0.210 3.953 4.170 -0.013 0.000 0.245 29 I C 1.914 177.845 176.117 -0.309 0.000 1.100 29 I CA 1.169 62.217 61.300 -0.420 0.000 1.374 29 I CB -0.375 37.186 38.000 -0.732 0.000 1.057 29 I HN 0.206 nan 8.210 nan 0.000 0.413 30 D N 0.367 120.636 120.400 -0.219 0.000 2.117 30 D HA -0.180 4.453 4.640 -0.013 0.000 0.198 30 D C 2.174 178.425 176.300 -0.082 0.000 0.982 30 D CA 0.979 54.902 54.000 -0.128 0.000 0.828 30 D CB -0.338 40.404 40.800 -0.098 0.000 0.967 30 D HN 0.273 nan 8.370 nan 0.000 0.464 31 R N 0.552 120.995 120.500 -0.095 0.000 2.081 31 R HA -0.065 4.267 4.340 -0.013 0.000 0.235 31 R C 2.500 178.735 176.300 -0.108 0.000 1.131 31 R CA 0.712 56.759 56.100 -0.088 0.000 0.960 31 R CB -0.301 29.936 30.300 -0.105 0.000 0.856 31 R HN 0.150 nan 8.270 nan 0.000 0.436 32 L N -0.182 120.952 121.223 -0.148 0.000 2.017 32 L HA -0.176 4.156 4.340 -0.013 0.000 0.208 32 L C 2.397 179.052 176.870 -0.359 0.000 1.073 32 L CA 1.796 56.460 54.840 -0.293 0.000 0.745 32 L CB -0.501 41.473 42.059 -0.143 0.000 0.894 32 L HN 0.310 nan 8.230 nan 0.000 0.432 33 T N -0.958 113.591 114.554 -0.008 0.000 2.684 33 T HA -0.194 4.149 4.350 -0.013 0.000 0.267 33 T C 1.429 176.171 174.700 0.071 0.000 1.036 33 T CA 1.560 63.760 62.100 0.168 0.000 1.148 33 T CB -0.276 68.717 68.868 0.209 0.000 0.863 33 T HN 0.323 nan 8.240 nan 0.000 0.436 34 D N 0.466 120.877 120.400 0.018 0.000 2.144 34 D HA -0.051 4.582 4.640 -0.013 0.000 0.199 34 D C 1.712 178.020 176.300 0.015 0.000 0.984 34 D CA 0.659 54.669 54.000 0.016 0.000 0.834 34 D CB -0.455 40.350 40.800 0.008 0.000 0.955 34 D HN 0.337 nan 8.370 nan 0.000 0.465 35 F N 1.177 121.028 119.950 -0.165 0.000 2.075 35 F HA -0.284 4.235 4.527 -0.013 0.000 0.297 35 F C 2.069 177.821 175.800 -0.079 0.000 1.113 35 F CA 1.351 59.244 58.000 -0.178 0.000 1.218 35 F CB -0.686 38.123 39.000 -0.320 0.000 0.984 35 F HN -0.104 nan 8.300 nan 0.000 0.472 36 Y N 0.702 120.923 120.300 -0.132 0.000 2.151 36 Y HA -0.191 4.352 4.550 -0.012 0.000 0.284 36 Y C 2.701 178.454 175.900 -0.245 0.000 1.166 36 Y CA 0.986 58.942 58.100 -0.240 0.000 1.163 36 Y CB -1.760 36.664 38.460 -0.060 0.000 0.974 36 Y HN 0.197 nan 8.280 nan 0.000 0.511 37 A N -0.123 122.701 122.820 0.006 0.000 1.873 37 A HA -0.222 4.090 4.320 -0.013 0.000 0.215 37 A C 2.258 179.786 177.584 -0.094 0.000 1.186 37 A CA 1.647 53.658 52.037 -0.042 0.000 0.616 37 A CB -0.797 18.196 19.000 -0.013 0.000 0.823 37 A HN 0.512 nan 8.150 nan 0.000 0.442 38 E N 0.189 120.316 120.200 -0.122 0.000 2.118 38 E HA -0.160 4.183 4.350 -0.013 0.000 0.195 38 E C 1.608 178.106 176.600 -0.169 0.000 0.992 38 E CA 1.841 58.166 56.400 -0.125 0.000 0.804 38 E CB -0.151 29.487 29.700 -0.102 0.000 0.741 38 E HN 0.567 nan 8.360 nan 0.000 0.458 39 V N -3.053 116.686 119.914 -0.292 0.000 3.646 39 V HA 0.393 4.505 4.120 -0.013 0.000 0.277 39 V C 1.078 177.077 176.094 -0.158 0.000 1.274 39 V CA 0.607 62.751 62.300 -0.261 0.000 1.164 39 V CB -0.058 31.497 31.823 -0.447 0.000 0.926 39 V HN 0.334 nan 8.190 nan 0.000 0.442 40 G N -0.854 107.868 108.800 -0.130 0.000 2.144 40 G HA2 -0.231 3.721 3.960 -0.013 0.000 0.218 40 G HA3 -0.231 3.721 3.960 -0.013 0.000 0.218 40 G C 0.175 175.012 174.900 -0.105 0.000 0.988 40 G CA -0.144 44.898 45.100 -0.096 0.000 0.659 40 G HN 0.659 nan 8.290 nan 0.000 0.522 41 C N 0.408 119.631 119.300 -0.128 0.000 2.662 41 C HA 0.423 4.876 4.460 -0.013 0.000 0.420 41 C C 1.905 176.751 174.990 -0.241 0.000 1.314 41 C CA 0.728 59.643 59.018 -0.172 0.000 1.963 41 C CB 1.060 28.692 27.740 -0.180 0.000 2.686 41 C HN 0.669 nan 8.230 nan 0.000 0.609 42 E N 0.674 120.660 120.200 -0.356 0.000 2.318 42 E HA 0.229 4.572 4.350 -0.013 0.000 0.193 42 E C 0.856 176.953 176.600 -0.838 0.000 0.998 42 E CA 0.611 56.744 56.400 -0.445 0.000 0.859 42 E CB 0.260 29.791 29.700 -0.283 0.000 0.812 42 E HN 0.939 nan 8.360 nan 0.000 0.492 43 G N -0.790 107.259 108.800 -1.251 0.000 2.600 43 G HA2 0.476 4.429 3.960 -0.013 0.000 0.293 43 G HA3 0.476 4.429 3.960 -0.013 0.000 0.293 43 G C -1.682 172.827 174.900 -0.651 0.000 1.408 43 G CA -0.550 43.809 45.100 -1.234 0.000 0.782 43 G HN -0.002 nan 8.290 nan 0.000 0.482 44 V N -0.213 119.539 119.914 -0.271 0.000 2.808 44 V HA 0.675 4.788 4.120 -0.013 0.000 0.308 44 V C -0.370 175.683 176.094 -0.068 0.000 1.099 44 V CA -0.714 61.459 62.300 -0.211 0.000 0.920 44 V CB 2.030 33.728 31.823 -0.208 0.000 1.014 44 V HN 0.839 nan 8.190 nan 0.000 0.425 45 T N 4.056 118.552 114.554 -0.097 0.000 2.794 45 T HA 0.694 5.037 4.350 -0.013 0.000 0.280 45 T C -0.254 174.339 174.700 -0.177 0.000 0.987 45 T CA -0.417 61.648 62.100 -0.058 0.000 0.993 45 T CB 1.547 70.412 68.868 -0.005 0.000 0.939 45 T HN 0.812 nan 8.240 nan 0.000 0.449 46 V N 2.038 121.857 119.914 -0.158 0.000 3.046 46 V HA 0.840 4.953 4.120 -0.013 0.000 0.316 46 V C 0.214 176.275 176.094 -0.055 0.000 1.104 46 V CA -1.178 60.992 62.300 -0.216 0.000 1.006 46 V CB 0.849 32.486 31.823 -0.310 0.000 1.058 46 V HN 0.954 nan 8.190 nan 0.000 0.440 47 L N 0.251 121.463 121.223 -0.019 0.000 7.699 47 L HA 0.018 4.351 4.340 -0.013 0.000 0.055 47 L C 1.174 178.073 176.870 0.048 0.000 1.372 47 L CA 1.089 55.956 54.840 0.046 0.000 1.462 47 L CB -1.785 40.316 42.059 0.068 0.000 2.897 47 L HN 2.176 nan 8.230 nan 0.000 1.182 48 G N -1.102 107.739 108.800 0.068 0.000 2.752 48 G HA2 -0.217 3.735 3.960 -0.013 0.000 0.234 48 G HA3 -0.217 3.735 3.960 -0.013 0.000 0.234 48 G C 0.341 175.288 174.900 0.079 0.000 1.367 48 G CA -0.111 45.034 45.100 0.075 0.000 0.879 48 G HN 0.717 nan 8.290 nan 0.000 0.563 49 I N 0.207 120.829 120.570 0.085 0.000 2.127 49 I HA -0.137 4.026 4.170 -0.013 0.000 0.241 49 I C 3.020 179.191 176.117 0.090 0.000 1.075 49 I CA 1.801 63.153 61.300 0.087 0.000 1.334 49 I CB -1.375 36.681 38.000 0.093 0.000 1.040 49 I HN 0.487 nan 8.210 nan 0.000 0.405 50 L N 0.295 121.571 121.223 0.087 0.000 2.265 50 L HA -0.118 4.215 4.340 -0.013 0.000 0.215 50 L C 2.114 179.027 176.870 0.072 0.000 1.117 50 L CA 1.196 56.085 54.840 0.081 0.000 0.782 50 L CB -0.850 41.252 42.059 0.070 0.000 0.914 50 L HN 0.330 nan 8.230 nan 0.000 0.441 51 G N -1.280 107.559 108.800 0.064 0.000 3.284 51 G HA2 0.070 4.022 3.960 -0.013 0.000 0.236 51 G HA3 0.070 4.022 3.960 -0.013 0.000 0.236 51 G C 0.486 175.451 174.900 0.108 0.000 1.158 51 G CA -0.262 44.872 45.100 0.057 0.000 0.774 51 G HN 0.473 nan 8.290 nan 0.000 0.545 52 E N -1.166 119.115 120.200 0.134 0.000 2.539 52 E HA -0.324 4.018 4.350 -0.013 0.000 0.253 52 E C 1.767 178.473 176.600 0.177 0.000 1.145 52 E CA 0.076 56.583 56.400 0.179 0.000 0.738 52 E CB -1.438 28.445 29.700 0.305 0.000 1.308 52 E HN 0.523 nan 8.360 nan 0.000 0.409 53 A N 0.023 122.921 122.820 0.131 0.000 1.940 53 A HA -0.129 4.184 4.320 -0.013 0.000 0.219 53 A C -0.276 177.368 177.584 0.101 0.000 1.176 53 A CA 1.584 53.693 52.037 0.119 0.000 0.631 53 A CB -0.819 18.238 19.000 0.094 0.000 0.814 53 A HN 0.245 nan 8.150 nan 0.000 0.446 54 P HA -0.105 nan 4.420 nan 0.000 0.225 54 P C 0.738 178.071 177.300 0.055 0.000 1.148 54 P CA 1.151 64.287 63.100 0.059 0.000 0.779 54 P CB -0.003 31.725 31.700 0.047 0.000 0.780 55 K N -1.373 119.072 120.400 0.076 0.000 2.404 55 K HA 0.174 4.486 4.320 -0.013 0.000 0.194 55 K C 0.444 177.078 176.600 0.056 0.000 1.023 55 K CA 0.090 56.405 56.287 0.047 0.000 1.094 55 K CB 0.136 32.655 32.500 0.032 0.000 0.841 55 K HN 0.208 nan 8.250 nan 0.000 0.523 56 L N 1.366 122.648 121.223 0.099 0.000 2.322 56 L HA 0.272 4.604 4.340 -0.013 0.000 0.269 56 L C -0.154 176.760 176.870 0.073 0.000 1.012 56 L CA -1.234 53.671 54.840 0.110 0.000 0.815 56 L CB 1.259 43.415 42.059 0.161 0.000 1.295 56 L HN 0.074 nan 8.230 nan 0.000 0.438 57 D N 0.377 120.816 120.400 0.064 0.000 2.388 57 D HA 0.392 5.025 4.640 -0.013 0.000 0.254 57 D C 0.881 177.214 176.300 0.055 0.000 1.111 57 D CA -0.196 53.833 54.000 0.048 0.000 0.993 57 D CB 1.271 42.094 40.800 0.038 0.000 1.118 57 D HN 0.550 nan 8.370 nan 0.000 0.502 58 A N 1.097 123.944 122.820 0.045 0.000 1.884 58 A HA -0.165 4.148 4.320 -0.013 0.000 0.219 58 A C 2.219 179.833 177.584 0.050 0.000 1.197 58 A CA 3.019 55.083 52.037 0.046 0.000 0.637 58 A CB -1.625 17.397 19.000 0.037 0.000 0.827 58 A HN 0.792 nan 8.150 nan 0.000 0.450 59 A N -0.624 122.224 122.820 0.046 0.000 1.933 59 A HA -0.186 4.126 4.320 -0.013 0.000 0.218 59 A C 1.927 179.544 177.584 0.055 0.000 1.175 59 A CA 1.750 53.815 52.037 0.046 0.000 0.628 59 A CB -0.553 18.470 19.000 0.039 0.000 0.814 59 A HN 0.693 nan 8.150 nan 0.000 0.444 60 E N -0.246 119.993 120.200 0.066 0.000 2.072 60 E HA -0.074 4.269 4.350 -0.013 0.000 0.191 60 E C 2.357 179.012 176.600 0.091 0.000 0.985 60 E CA 0.864 57.314 56.400 0.083 0.000 0.801 60 E CB -0.312 29.451 29.700 0.106 0.000 0.750 60 E HN 0.612 nan 8.360 nan 0.000 0.452 61 A N 1.619 124.494 122.820 0.092 0.000 1.908 61 A HA -0.269 4.043 4.320 -0.013 0.000 0.218 61 A C 1.951 179.590 177.584 0.091 0.000 1.181 61 A CA 1.687 53.782 52.037 0.097 0.000 0.627 61 A CB -0.476 18.576 19.000 0.087 0.000 0.818 61 A HN 0.173 nan 8.150 nan 0.000 0.445 62 E N -0.377 119.868 120.200 0.075 0.000 2.077 62 E HA -0.087 4.255 4.350 -0.013 0.000 0.193 62 E C 2.318 178.959 176.600 0.068 0.000 0.989 62 E CA 0.950 57.392 56.400 0.069 0.000 0.800 62 E CB -0.283 29.450 29.700 0.056 0.000 0.746 62 E HN 0.630 nan 8.360 nan 0.000 0.452 63 A N 0.825 123.682 122.820 0.061 0.000 1.898 63 A HA -0.137 4.175 4.320 -0.013 0.000 0.216 63 A C 2.496 180.108 177.584 0.047 0.000 1.181 63 A CA 1.139 53.204 52.037 0.046 0.000 0.620 63 A CB -0.650 18.373 19.000 0.038 0.000 0.819 63 A HN 0.110 nan 8.150 nan 0.000 0.442 64 V N -0.009 119.947 119.914 0.071 0.000 2.261 64 V HA -0.265 3.848 4.120 -0.013 0.000 0.246 64 V C 3.088 179.306 176.094 0.207 0.000 1.047 64 V CA 2.039 64.397 62.300 0.097 0.000 1.015 64 V CB -1.374 30.533 31.823 0.140 0.000 0.642 64 V HN 0.614 nan 8.190 nan 0.000 0.446 65 A N -0.228 122.711 122.820 0.199 0.000 1.908 65 A HA -0.266 4.047 4.320 -0.013 0.000 0.218 65 A C 2.391 180.088 177.584 0.187 0.000 1.181 65 A CA 2.724 54.890 52.037 0.214 0.000 0.627 65 A CB -1.081 18.001 19.000 0.136 0.000 0.818 65 A HN 0.527 nan 8.150 nan 0.000 0.445 66 T N -0.891 113.734 114.554 0.117 0.000 2.746 66 T HA -0.133 4.209 4.350 -0.013 0.000 0.267 66 T C 2.079 176.817 174.700 0.064 0.000 1.039 66 T CA 1.660 63.810 62.100 0.083 0.000 1.142 66 T CB -0.219 68.681 68.868 0.053 0.000 0.866 66 T HN 0.526 nan 8.240 nan 0.000 0.444 67 R N 0.502 121.013 120.500 0.019 0.000 2.083 67 R HA -0.050 4.282 4.340 -0.013 0.000 0.237 67 R C 1.944 178.204 176.300 -0.068 0.000 1.137 67 R CA 1.589 57.643 56.100 -0.076 0.000 0.951 67 R CB -0.838 29.340 30.300 -0.202 0.000 0.851 67 R HN 0.343 nan 8.270 nan 0.000 0.434 68 F N 0.130 120.095 119.950 0.025 0.000 2.134 68 F HA -0.062 4.458 4.527 -0.012 0.000 0.299 68 F C 2.121 177.943 175.800 0.037 0.000 1.097 68 F CA 1.315 59.337 58.000 0.037 0.000 1.264 68 F CB -0.348 38.681 39.000 0.048 0.000 1.001 68 F HN -0.003 nan 8.300 nan 0.000 0.479 69 I N -0.210 120.499 120.570 0.232 0.000 2.163 69 I HA -0.308 3.855 4.170 -0.013 0.000 0.243 69 I C 2.280 178.454 176.117 0.096 0.000 1.085 69 I CA 1.222 62.607 61.300 0.142 0.000 1.347 69 I CB -0.422 37.644 38.000 0.111 0.000 1.044 69 I HN 0.003 nan 8.210 nan 0.000 0.408 70 K N 0.442 120.886 120.400 0.073 0.000 2.211 70 K HA -0.155 4.158 4.320 -0.013 0.000 0.203 70 K C 2.145 178.768 176.600 0.037 0.000 1.050 70 K CA 1.069 57.382 56.287 0.043 0.000 0.945 70 K CB -0.378 32.136 32.500 0.024 0.000 0.732 70 K HN 0.160 nan 8.250 nan 0.000 0.451 71 R N 1.118 121.644 120.500 0.044 0.000 2.093 71 R HA 0.086 4.419 4.340 -0.013 0.000 0.224 71 R C 0.727 177.062 176.300 0.060 0.000 1.101 71 R CA 1.030 57.152 56.100 0.036 0.000 0.979 71 R CB -0.294 30.015 30.300 0.015 0.000 0.877 71 R HN 0.048 nan 8.270 nan 0.000 0.441 72 A N 1.210 124.087 122.820 0.094 0.000 3.077 72 A HA 0.136 4.448 4.320 -0.013 0.000 0.255 72 A C 0.574 178.184 177.584 0.044 0.000 1.728 72 A CA -0.215 51.870 52.037 0.080 0.000 1.383 72 A CB -0.463 18.600 19.000 0.104 0.000 1.097 72 A HN 0.353 nan 8.150 nan 0.000 0.634 73 K N 0.661 121.080 120.400 0.032 0.000 2.152 73 K HA -0.109 4.204 4.320 -0.013 0.000 0.206 73 K C 1.296 177.902 176.600 0.011 0.000 1.048 73 K CA 1.426 57.726 56.287 0.021 0.000 0.933 73 K CB -0.131 32.378 32.500 0.016 0.000 0.721 73 K HN 0.736 nan 8.250 nan 0.000 0.447 77 V N 3.956 123.918 119.914 0.079 0.000 2.398 77 V HA 0.535 4.648 4.120 -0.013 0.000 0.286 77 V C -0.226 175.933 176.094 0.108 0.000 1.026 77 V CA -0.410 61.938 62.300 0.080 0.000 0.868 77 V CB 1.357 33.224 31.823 0.074 0.000 0.982 77 V HN 0.597 nan 8.190 nan 0.000 0.443 78 I N 5.191 125.829 120.570 0.114 0.000 2.354 78 I HA 0.433 4.596 4.170 -0.013 0.000 0.292 78 I C -0.448 175.707 176.117 0.064 0.000 0.989 78 I CA -0.685 60.674 61.300 0.099 0.000 1.188 78 I CB 1.897 39.957 38.000 0.099 0.000 1.342 78 I HN 0.266 nan 8.210 nan 0.000 0.457 79 V N 5.189 125.148 119.914 0.075 0.000 2.398 79 V HA 0.434 4.546 4.120 -0.013 0.000 0.286 79 V C 0.764 176.907 176.094 0.082 0.000 1.026 79 V CA -0.686 61.655 62.300 0.069 0.000 0.868 79 V CB 1.420 33.290 31.823 0.079 0.000 0.982 79 V HN 0.896 nan 8.190 nan 0.000 0.443 80 G N 2.627 111.471 108.800 0.073 0.000 2.361 80 G HA2 0.402 4.354 3.960 -0.013 0.000 0.260 80 G HA3 0.402 4.354 3.960 -0.013 0.000 0.260 80 G C 0.537 175.495 174.900 0.097 0.000 1.261 80 G CA 0.257 45.412 45.100 0.092 0.000 0.897 80 G HN 1.131 nan 8.290 nan 0.000 0.499 81 V N -0.123 119.858 119.914 0.113 0.000 3.346 81 V HA 0.295 4.408 4.120 -0.013 0.000 0.309 81 V C 0.879 177.039 176.094 0.110 0.000 1.457 81 V CA -0.309 62.052 62.300 0.102 0.000 1.069 81 V CB -0.412 31.468 31.823 0.095 0.000 0.944 81 V HN 0.438 nan 8.190 nan 0.000 0.449 82 S N 2.216 117.991 115.700 0.125 0.000 2.563 82 S HA 0.620 5.082 4.470 -0.013 0.000 0.294 82 S C 0.323 174.972 174.600 0.083 0.000 1.279 82 S CA 0.792 59.068 58.200 0.127 0.000 1.069 82 S CB 0.644 63.920 63.200 0.127 0.000 0.828 82 S HN 1.361 nan 8.310 nan 0.000 0.497 83 A N 4.173 127.032 122.820 0.065 0.000 2.609 83 A HA 0.720 5.032 4.320 -0.013 0.000 0.291 83 A C -2.340 175.224 177.584 -0.032 0.000 1.096 83 A CA -1.238 50.812 52.037 0.021 0.000 0.684 83 A CB 0.056 19.073 19.000 0.028 0.000 1.282 83 A HN 0.541 nan 8.150 nan 0.000 0.412 84 P HA 0.172 nan 4.420 nan 0.000 0.223 84 P C 0.629 177.829 177.300 -0.167 0.000 1.151 84 P CA 1.584 64.626 63.100 -0.097 0.000 0.787 84 P CB 0.240 31.900 31.700 -0.066 0.000 0.788 85 G N -2.705 105.999 108.800 -0.160 0.000 2.642 85 G HA2 0.370 4.322 3.960 -0.013 0.000 0.293 85 G HA3 0.370 4.322 3.960 -0.013 0.000 0.293 85 G C -0.374 174.416 174.900 -0.183 0.000 1.341 85 G CA -0.482 44.470 45.100 -0.246 0.000 0.916 85 G HN -0.217 nan 8.290 nan 0.000 0.474 86 F N 0.996 120.939 119.950 -0.011 0.000 2.325 86 F HA 0.100 4.621 4.527 -0.010 0.000 0.299 86 F C 2.809 178.590 175.800 -0.032 0.000 1.090 86 F CA 1.058 59.033 58.000 -0.043 0.000 1.392 86 F CB -0.430 38.524 39.000 -0.077 0.000 1.053 86 F HN 0.479 nan 8.300 nan 0.000 0.521 87 A N 0.378 123.283 122.820 0.142 0.000 1.877 87 A HA 0.161 4.473 4.320 -0.013 0.000 0.216 87 A C 1.908 179.529 177.584 0.062 0.000 1.186 87 A CA 1.051 53.137 52.037 0.083 0.000 0.620 87 A CB -1.228 17.804 19.000 0.053 0.000 0.822 87 A HN 0.224 nan 8.150 nan 0.000 0.443 91 R N 1.112 121.635 120.500 0.038 0.000 2.080 91 R HA -0.120 4.212 4.340 -0.013 0.000 0.236 91 R C 1.990 178.315 176.300 0.041 0.000 1.137 91 R CA 2.101 58.222 56.100 0.036 0.000 0.943 91 R CB -0.364 29.958 30.300 0.036 0.000 0.846 91 R HN 0.222 nan 8.270 nan 0.000 0.431 92 L N 0.764 122.015 121.223 0.048 0.000 2.083 92 L HA -0.026 4.307 4.340 -0.013 0.000 0.209 92 L C 2.256 179.160 176.870 0.056 0.000 1.083 92 L CA 2.028 56.901 54.840 0.054 0.000 0.752 92 L CB -0.614 41.482 42.059 0.061 0.000 0.899 92 L HN 0.328 nan 8.230 nan 0.000 0.433 93 A N -0.624 122.227 122.820 0.052 0.000 1.855 93 A HA -0.157 4.155 4.320 -0.013 0.000 0.215 93 A C 2.310 179.922 177.584 0.046 0.000 1.191 93 A CA 1.332 53.401 52.037 0.052 0.000 0.613 93 A CB -0.459 18.564 19.000 0.038 0.000 0.829 93 A HN 0.371 nan 8.150 nan 0.000 0.442 94 R N -0.542 119.979 120.500 0.036 0.000 2.096 94 R HA -0.065 4.268 4.340 -0.013 0.000 0.235 94 R C 2.165 178.487 176.300 0.037 0.000 1.127 94 R CA 1.348 57.468 56.100 0.032 0.000 0.968 94 R CB -1.398 28.916 30.300 0.024 0.000 0.861 94 R HN 0.642 nan 8.270 nan 0.000 0.440 95 L N 0.934 122.181 121.223 0.040 0.000 2.017 95 L HA -0.087 4.245 4.340 -0.013 0.000 0.208 95 L C 0.800 177.700 176.870 0.049 0.000 1.073 95 L CA 1.014 55.879 54.840 0.042 0.000 0.745 95 L CB -0.156 41.929 42.059 0.044 0.000 0.894 95 L HN 0.018 nan 8.230 nan 0.000 0.432 99 A N 0.645 123.492 122.820 0.043 0.000 2.014 99 A HA 0.450 4.763 4.320 -0.013 0.000 0.218 99 A C 1.721 179.333 177.584 0.048 0.000 1.163 99 A CA 2.285 54.350 52.037 0.046 0.000 0.652 99 A CB -0.080 18.953 19.000 0.054 0.000 0.808 99 A HN 0.551 nan 8.150 nan 0.000 0.449 100 G N -2.839 105.991 108.800 0.051 0.000 2.200 100 G HA2 0.294 4.247 3.960 -0.013 0.000 0.145 100 G HA3 0.294 4.247 3.960 -0.013 0.000 0.145 100 G C 0.290 175.226 174.900 0.060 0.000 1.021 100 G CA 0.045 45.175 45.100 0.051 0.000 0.720 100 G HN 1.302 nan 8.290 nan 0.000 0.494 101 A N 0.308 123.168 122.820 0.067 0.000 2.466 101 A HA 0.746 5.058 4.320 -0.013 0.000 0.238 101 A C 1.712 179.342 177.584 0.075 0.000 1.074 101 A CA 1.151 53.233 52.037 0.076 0.000 0.774 101 A CB 0.588 19.637 19.000 0.080 0.000 1.015 101 A HN 1.653 nan 8.150 nan 0.000 0.498 102 A N 1.211 124.082 122.820 0.086 0.000 2.021 102 A HA 0.501 4.813 4.320 -0.013 0.000 0.216 102 A C 1.199 178.837 177.584 0.089 0.000 1.163 102 A CA 1.579 53.669 52.037 0.088 0.000 0.676 102 A CB -0.425 18.642 19.000 0.113 0.000 0.818 102 A HN 2.326 nan 8.150 nan 0.000 0.453 103 G N -2.353 106.505 108.800 0.097 0.000 2.320 103 G HA2 0.510 4.462 3.960 -0.013 0.000 0.296 103 G HA3 0.510 4.462 3.960 -0.013 0.000 0.296 103 G C -0.837 174.134 174.900 0.120 0.000 1.306 103 G CA 0.093 45.259 45.100 0.109 0.000 0.836 103 G HN 1.239 nan 8.290 nan 0.000 0.517 107 A N 7.363 130.415 122.820 0.387 0.000 2.320 107 A HA 1.014 5.326 4.320 -0.013 0.000 0.334 107 A C -2.688 175.068 177.584 0.287 0.000 1.147 107 A CA -1.580 50.668 52.037 0.351 0.000 0.820 107 A CB 1.149 20.278 19.000 0.216 0.000 1.218 107 A HN 0.389 nan 8.150 nan 0.000 0.482 108 P HA 0.360 nan 4.420 nan 0.000 0.281 108 P C -2.791 174.334 177.300 -0.290 0.000 1.249 108 P CA -1.469 61.506 63.100 -0.208 0.000 0.810 108 P CB 0.514 32.203 31.700 -0.019 0.000 1.008 109 P HA 0.111 nan 4.420 nan 0.000 0.272 109 P C -1.723 175.451 177.300 -0.211 0.000 1.223 109 P CA -1.437 61.460 63.100 -0.338 0.000 0.784 109 P CB -0.378 31.070 31.700 -0.419 0.000 0.923 110 P HA -0.122 nan 4.420 nan 0.000 0.228 110 P C 1.180 178.433 177.300 -0.079 0.000 1.151 110 P CA 1.119 64.168 63.100 -0.086 0.000 0.770 110 P CB -0.139 31.520 31.700 -0.068 0.000 0.786 111 S N -0.908 114.733 115.700 -0.099 0.000 2.501 111 S HA 0.048 4.511 4.470 -0.013 0.000 0.220 111 S C 1.094 175.656 174.600 -0.064 0.000 0.997 111 S CA -0.251 57.904 58.200 -0.074 0.000 0.919 111 S CB -1.093 62.062 63.200 -0.075 0.000 0.778 111 S HN 0.050 nan 8.310 nan 0.000 0.523 112 L N 2.156 123.326 121.223 -0.088 0.000 2.513 112 L HA 0.225 4.558 4.340 -0.013 0.000 0.272 112 L C 1.543 178.406 176.870 -0.012 0.000 1.187 112 L CA -0.110 54.697 54.840 -0.055 0.000 0.895 112 L CB 0.196 42.206 42.059 -0.082 0.000 1.147 112 L HN 0.294 nan 8.230 nan 0.000 0.483 113 R N 0.822 121.325 120.500 0.005 0.000 2.342 113 R HA 0.102 4.434 4.340 -0.013 0.000 0.179 113 R C 0.600 176.919 176.300 0.031 0.000 0.989 113 R CA 0.356 56.466 56.100 0.016 0.000 1.125 113 R CB 0.014 30.319 30.300 0.008 0.000 1.211 113 R HN 0.751 nan 8.270 nan 0.000 0.568 114 T N 0.243 114.816 114.554 0.032 0.000 2.900 114 T HA 0.026 4.368 4.350 -0.013 0.000 0.307 114 T C 0.528 175.263 174.700 0.059 0.000 1.065 114 T CA -0.448 61.676 62.100 0.040 0.000 1.105 114 T CB 0.879 69.768 68.868 0.035 0.000 0.979 114 T HN -0.000 nan 8.240 nan 0.000 0.544 115 D N 0.805 121.242 120.400 0.062 0.000 2.264 115 D HA -0.071 4.561 4.640 -0.013 0.000 0.208 115 D C 1.729 178.083 176.300 0.089 0.000 0.966 115 D CA 0.949 54.998 54.000 0.081 0.000 0.864 115 D CB -0.114 40.728 40.800 0.069 0.000 0.933 115 D HN 0.855 nan 8.370 nan 0.000 0.499 116 E N 0.532 120.773 120.200 0.070 0.000 2.047 116 E HA -0.168 4.174 4.350 -0.013 0.000 0.191 116 E C 1.940 178.590 176.600 0.083 0.000 0.987 116 E CA 0.784 57.225 56.400 0.068 0.000 0.799 116 E CB 0.158 29.888 29.700 0.049 0.000 0.752 116 E HN 0.295 nan 8.360 nan 0.000 0.449 117 Q N 0.040 119.885 119.800 0.076 0.000 2.119 117 Q HA -0.140 4.192 4.340 -0.013 0.000 0.201 117 Q C 2.258 178.330 176.000 0.120 0.000 0.972 117 Q CA 1.164 57.016 55.803 0.081 0.000 0.847 117 Q CB -0.013 28.755 28.738 0.050 0.000 0.903 117 Q HN 0.382 nan 8.270 nan 0.000 0.433 118 I N 0.738 121.392 120.570 0.140 0.000 2.163 118 I HA -0.269 3.893 4.170 -0.013 0.000 0.240 118 I C 2.648 178.970 176.117 0.341 0.000 1.081 118 I CA 1.655 63.093 61.300 0.230 0.000 1.353 118 I CB -0.681 37.467 38.000 0.246 0.000 1.054 118 I HN 0.346 nan 8.210 nan 0.000 0.407 119 T N -2.489 112.224 114.554 0.265 0.000 2.788 119 T HA -0.151 4.192 4.350 -0.013 0.000 0.268 119 T C 1.830 176.659 174.700 0.215 0.000 1.044 119 T CA 1.832 64.092 62.100 0.267 0.000 1.139 119 T CB -0.865 68.103 68.868 0.167 0.000 0.867 119 T HN 0.210 nan 8.240 nan 0.000 0.454 120 T N 0.845 115.491 114.554 0.152 0.000 2.746 120 T HA -0.049 4.293 4.350 -0.013 0.000 0.267 120 T C 1.448 176.191 174.700 0.072 0.000 1.039 120 T CA 1.391 63.548 62.100 0.097 0.000 1.142 120 T CB -0.629 68.289 68.868 0.083 0.000 0.866 120 T HN 0.539 nan 8.240 nan 0.000 0.444 121 Y N 1.139 121.430 120.300 -0.015 0.000 2.128 121 Y HA -0.195 4.354 4.550 -0.002 0.000 0.284 121 Y C 1.791 177.576 175.900 -0.191 0.000 1.154 121 Y CA 1.300 59.332 58.100 -0.113 0.000 1.149 121 Y CB -0.615 37.668 38.460 -0.296 0.000 0.976 121 Y HN 0.184 nan 8.280 nan 0.000 0.505 122 F N 0.197 120.160 119.950 0.023 0.000 2.293 122 F HA -0.092 4.427 4.527 -0.014 0.000 0.300 122 F C 2.394 178.061 175.800 -0.222 0.000 1.086 122 F CA 1.375 59.305 58.000 -0.116 0.000 1.375 122 F CB -0.473 38.625 39.000 0.163 0.000 1.045 122 F HN -0.025 nan 8.300 nan 0.000 0.516 123 R N -0.065 120.435 120.500 0.000 0.000 2.090 123 R HA -0.127 4.206 4.340 -0.013 0.000 0.228 123 R C 2.027 178.181 176.300 -0.243 0.000 1.110 123 R CA 1.227 57.287 56.100 -0.066 0.000 0.973 123 R CB -0.450 29.840 30.300 -0.017 0.000 0.869 123 R HN 0.411 nan 8.270 nan 0.000 0.440 124 Q N 0.035 119.617 119.800 -0.364 0.000 2.123 124 Q HA -0.013 4.319 4.340 -0.013 0.000 0.199 124 Q C 2.158 177.538 176.000 -1.034 0.000 0.966 124 Q CA 1.230 56.654 55.803 -0.632 0.000 0.845 124 Q CB -0.029 28.374 28.738 -0.558 0.000 0.907 124 Q HN 0.305 nan 8.270 nan 0.000 0.439 125 A N 1.280 123.562 122.820 -0.896 0.000 1.877 125 A HA -0.196 4.117 4.320 -0.013 0.000 0.216 125 A C 2.371 179.614 177.584 -0.568 0.000 1.186 125 A CA 1.985 53.582 52.037 -0.733 0.000 0.620 125 A CB -1.064 17.575 19.000 -0.603 0.000 0.822 125 A HN 0.516 nan 8.150 nan 0.000 0.443 126 T N -2.002 112.247 114.554 -0.509 0.000 2.867 126 T HA -0.130 4.212 4.350 -0.013 0.000 0.268 126 T C 1.706 176.232 174.700 -0.292 0.000 1.057 126 T CA 1.446 63.298 62.100 -0.413 0.000 1.136 126 T CB -0.316 68.393 68.868 -0.265 0.000 0.874 126 T HN 0.640 nan 8.240 nan 0.000 0.466 127 E N 1.493 121.502 120.200 -0.319 0.000 2.150 127 E HA -0.059 4.283 4.350 -0.013 0.000 0.193 127 E C 2.346 178.784 176.600 -0.270 0.000 0.985 127 E CA 0.909 57.154 56.400 -0.259 0.000 0.814 127 E CB -0.401 29.133 29.700 -0.276 0.000 0.752 127 E HN 0.652 nan 8.360 nan 0.000 0.466 128 A N 1.611 124.199 122.820 -0.387 0.000 1.855 128 A HA -0.118 4.194 4.320 -0.013 0.000 0.215 128 A C 2.234 179.722 177.584 -0.159 0.000 1.191 128 A CA 1.474 53.334 52.037 -0.295 0.000 0.613 128 A CB -0.722 18.045 19.000 -0.388 0.000 0.829 128 A HN 0.512 nan 8.150 nan 0.000 0.442 129 I N -3.843 116.626 120.570 -0.168 0.000 3.059 129 I HA 0.432 4.595 4.170 -0.013 0.000 0.270 129 I C 0.926 176.999 176.117 -0.073 0.000 1.238 129 I CA 0.521 61.763 61.300 -0.097 0.000 1.478 129 I CB -0.529 37.410 38.000 -0.102 0.000 1.097 129 I HN 0.486 nan 8.210 nan 0.000 0.455 130 G N 1.868 110.610 108.800 -0.096 0.000 2.911 130 G HA2 -0.164 3.788 3.960 -0.013 0.000 0.686 130 G HA3 -0.164 3.788 3.960 -0.013 0.000 0.686 130 G C -0.391 174.489 174.900 -0.033 0.000 1.136 130 G CA -0.154 44.913 45.100 -0.055 0.000 0.764 130 G HN 0.242 nan 8.290 nan 0.000 0.626 131 D N 0.608 120.998 120.400 -0.017 0.000 2.378 131 D HA -0.054 4.579 4.640 -0.013 0.000 0.222 131 D C 1.864 178.198 176.300 0.056 0.000 0.980 131 D CA 1.225 55.240 54.000 0.025 0.000 0.907 131 D CB 0.187 40.999 40.800 0.020 0.000 0.899 131 D HN 0.726 nan 8.370 nan 0.000 0.527 132 D N 0.094 120.518 120.400 0.041 0.000 2.350 132 D HA -0.056 4.577 4.640 -0.013 0.000 0.213 132 D C 0.600 176.942 176.300 0.070 0.000 1.031 132 D CA 0.017 54.047 54.000 0.049 0.000 0.861 132 D CB 0.360 41.178 40.800 0.032 0.000 0.926 132 D HN -0.070 nan 8.370 nan 0.000 0.520 133 V N 2.553 122.519 119.914 0.086 0.000 2.385 133 V HA 0.231 4.344 4.120 -0.013 0.000 0.269 133 V C -2.199 174.020 176.094 0.209 0.000 1.043 133 V CA -1.474 60.894 62.300 0.113 0.000 0.906 133 V CB 1.123 32.994 31.823 0.081 0.000 0.995 133 V HN -0.069 nan 8.190 nan 0.000 0.467 134 P HA 0.121 nan 4.420 nan 0.000 0.268 134 P C -0.656 176.805 177.300 0.268 0.000 1.204 134 P CA 0.047 63.248 63.100 0.168 0.000 0.768 134 P CB 0.389 32.138 31.700 0.082 0.000 0.842 135 W N 2.069 123.370 121.300 0.003 0.000 3.029 135 W HA 0.638 5.289 4.660 -0.015 0.000 0.339 135 W C -2.142 174.366 176.519 -0.017 0.000 1.198 135 W CA -1.221 56.129 57.345 0.008 0.000 1.148 135 W CB 0.271 29.751 29.460 0.034 0.000 1.451 135 W HN -0.084 nan 8.180 nan 0.000 0.564 136 V N 3.255 123.259 119.914 0.150 0.000 2.448 136 V HA 0.256 4.369 4.120 -0.013 0.000 0.295 136 V C -0.347 175.792 176.094 0.074 0.000 1.025 136 V CA -0.812 61.455 62.300 -0.056 0.000 0.859 136 V CB 1.352 33.158 31.823 -0.027 0.000 0.988 136 V HN 0.423 nan 8.190 nan 0.000 0.431 137 L N 4.846 125.962 121.223 -0.178 0.000 2.278 137 L HA 0.427 4.760 4.340 -0.013 0.000 0.287 137 L C 0.106 176.984 176.870 0.014 0.000 1.072 137 L CA 0.432 55.234 54.840 -0.063 0.000 0.819 137 L CB 1.039 42.898 42.059 -0.333 0.000 1.176 137 L HN 0.835 nan 8.230 nan 0.000 0.435 138 Q N 3.572 123.454 119.800 0.137 0.000 2.296 138 Q HA 0.230 4.562 4.340 -0.013 0.000 0.257 138 Q C -1.193 174.895 176.000 0.147 0.000 0.942 138 Q CA -0.460 55.418 55.803 0.125 0.000 0.939 138 Q CB 0.934 29.773 28.738 0.168 0.000 1.198 138 Q HN 0.667 nan 8.270 nan 0.000 0.429 139 D N 4.391 124.851 120.400 0.101 0.000 2.462 139 D HA 0.107 4.739 4.640 -0.013 0.000 0.249 139 D C -1.968 174.426 176.300 0.156 0.000 1.117 139 D CA -0.312 53.756 54.000 0.114 0.000 0.900 139 D CB 0.279 41.116 40.800 0.062 0.000 1.039 139 D HN 0.493 nan 8.370 nan 0.000 0.516 140 Y N 5.330 125.651 120.300 0.035 0.000 2.535 140 Y HA 0.364 4.915 4.550 0.002 0.000 0.351 140 Y C -2.188 173.741 175.900 0.048 0.000 1.050 140 Y CA -2.587 55.531 58.100 0.030 0.000 1.168 140 Y CB 1.223 39.704 38.460 0.036 0.000 1.116 140 Y HN 0.227 nan 8.280 nan 0.000 0.654 141 P HA -0.227 nan 4.420 nan 0.000 0.216 141 P C 1.916 179.195 177.300 -0.035 0.000 1.153 141 P CA 1.270 64.406 63.100 0.059 0.000 0.858 141 P CB 0.404 32.163 31.700 0.098 0.000 0.789 142 L N -0.324 120.873 121.223 -0.043 0.000 2.051 142 L HA -0.212 4.121 4.340 -0.013 0.000 0.214 142 L C 2.022 178.702 176.870 -0.316 0.000 1.076 142 L CA 2.910 57.673 54.840 -0.127 0.000 0.758 142 L CB -1.505 40.495 42.059 -0.098 0.000 0.890 142 L HN 0.132 nan 8.230 nan 0.000 0.433 143 T N -5.190 108.991 114.554 -0.621 0.000 2.990 143 T HA 0.142 4.484 4.350 -0.013 0.000 0.249 143 T C 1.576 176.127 174.700 -0.248 0.000 1.039 143 T CA 0.409 62.233 62.100 -0.459 0.000 1.036 143 T CB -0.287 68.209 68.868 -0.620 0.000 0.994 143 T HN 0.309 nan 8.240 nan 0.000 0.489 144 L N 0.804 121.905 121.223 -0.203 0.000 2.585 144 L HA 0.342 4.674 4.340 -0.013 0.000 0.226 144 L C 1.596 178.436 176.870 -0.049 0.000 1.113 144 L CA 0.092 54.885 54.840 -0.078 0.000 0.876 144 L CB -0.318 41.739 42.059 -0.004 0.000 1.072 144 L HN 0.262 nan 8.230 nan 0.000 0.468 145 S N -1.424 114.246 115.700 -0.050 0.000 1.799 145 S HA -0.198 4.264 4.470 -0.013 0.000 0.230 145 S C 0.799 175.401 174.600 0.003 0.000 0.932 145 S CA 1.108 59.294 58.200 -0.022 0.000 1.516 145 S CB -1.243 61.940 63.200 -0.029 0.000 1.962 145 S HN 0.155 nan 8.310 nan 0.000 0.542 146 V N 3.090 123.010 119.914 0.011 0.000 2.694 146 V HA 0.274 4.386 4.120 -0.013 0.000 0.306 146 V C 0.681 176.812 176.094 0.060 0.000 1.054 146 V CA 0.416 62.738 62.300 0.036 0.000 1.161 146 V CB 0.940 32.794 31.823 0.051 0.000 0.916 146 V HN 0.398 nan 8.190 nan 0.000 0.490 150 P HA -0.035 nan 4.420 nan 0.000 0.216 150 P C 1.327 178.825 177.300 0.330 0.000 1.150 150 P CA 1.274 64.499 63.100 0.207 0.000 0.843 150 P CB 0.057 31.840 31.700 0.140 0.000 0.787 151 K N -0.823 119.739 120.400 0.269 0.000 2.097 151 K HA -0.065 4.247 4.320 -0.013 0.000 0.205 151 K C 1.940 178.573 176.600 0.055 0.000 1.050 151 K CA 1.056 57.406 56.287 0.106 0.000 0.938 151 K CB -0.751 31.781 32.500 0.054 0.000 0.718 151 K HN 0.022 nan 8.250 nan 0.000 0.442 152 V N 1.716 121.680 119.914 0.083 0.000 2.358 152 V HA -0.217 3.895 4.120 -0.013 0.000 0.246 152 V C 2.122 178.260 176.094 0.073 0.000 1.047 152 V CA 1.490 63.837 62.300 0.080 0.000 1.035 152 V CB -0.300 31.582 31.823 0.099 0.000 0.658 152 V HN 0.266 nan 8.190 nan 0.000 0.452 153 I N -0.207 120.409 120.570 0.076 0.000 2.179 153 I HA -0.277 3.885 4.170 -0.013 0.000 0.242 153 I C 2.726 178.856 176.117 0.022 0.000 1.088 153 I CA 1.871 63.194 61.300 0.038 0.000 1.357 153 I CB -0.451 37.579 38.000 0.051 0.000 1.051 153 I HN 0.239 nan 8.210 nan 0.000 0.409 154 R N 0.948 121.481 120.500 0.054 0.000 2.091 154 R HA -0.279 4.053 4.340 -0.013 0.000 0.238 154 R C 2.338 178.621 176.300 -0.028 0.000 1.136 154 R CA 2.101 58.204 56.100 0.005 0.000 0.959 154 R CB -0.291 29.955 30.300 -0.089 0.000 0.856 154 R HN 0.406 nan 8.270 nan 0.000 0.437 155 Q N 0.424 120.215 119.800 -0.015 0.000 2.050 155 Q HA -0.155 4.178 4.340 -0.013 0.000 0.202 155 Q C 2.107 178.130 176.000 0.038 0.000 0.980 155 Q CA 1.958 57.764 55.803 0.004 0.000 0.840 155 Q CB -0.107 28.644 28.738 0.022 0.000 0.898 155 Q HN 0.487 nan 8.270 nan 0.000 0.424 156 I N 0.383 120.986 120.570 0.054 0.000 2.163 156 I HA -0.210 3.952 4.170 -0.013 0.000 0.243 156 I C 1.240 177.391 176.117 0.057 0.000 1.085 156 I CA 0.400 61.754 61.300 0.089 0.000 1.347 156 I CB -0.223 37.789 38.000 0.019 0.000 1.044 156 I HN 0.049 nan 8.210 nan 0.000 0.408 160 S N -0.048 115.727 115.700 0.124 0.000 2.616 160 S HA 0.746 5.208 4.470 -0.013 0.000 0.277 160 S C 1.191 175.864 174.600 0.121 0.000 1.234 160 S CA 0.094 58.405 58.200 0.185 0.000 1.028 160 S CB 2.274 65.695 63.200 0.368 0.000 0.988 160 S HN 0.080 nan 8.310 nan 0.000 0.522 161 A N 1.700 124.602 122.820 0.137 0.000 1.984 161 A HA 0.300 4.612 4.320 -0.013 0.000 0.214 161 A C 1.507 179.146 177.584 0.091 0.000 1.173 161 A CA 0.584 52.674 52.037 0.088 0.000 0.673 161 A CB -0.344 18.699 19.000 0.073 0.000 0.830 161 A HN 0.834 nan 8.150 nan 0.000 0.453 162 S N -1.390 114.412 115.700 0.170 0.000 2.941 162 S HA 0.148 4.610 4.470 -0.013 0.000 0.251 162 S C -0.198 174.369 174.600 -0.055 0.000 1.029 162 S CA -0.482 57.791 58.200 0.123 0.000 1.062 162 S CB -0.128 63.187 63.200 0.192 0.000 0.977 162 S HN 0.497 nan 8.310 nan 0.000 0.552 163 C N 4.156 123.279 119.300 -0.296 0.000 2.540 163 C HA 0.631 5.083 4.460 -0.013 0.000 0.377 163 C C 0.808 175.480 174.990 -0.531 0.000 1.274 163 C CA -0.322 58.075 59.018 -1.035 0.000 1.718 163 C CB -1.862 25.163 27.740 -1.192 0.000 2.391 163 C HN 0.466 nan 8.230 nan 0.000 0.565 167 K N 3.548 123.910 120.400 -0.064 0.000 2.250 167 K HA 0.282 4.594 4.320 -0.013 0.000 0.280 167 K C -0.913 175.685 176.600 -0.002 0.000 1.098 167 K CA -0.533 55.724 56.287 -0.050 0.000 0.916 167 K CB 0.180 32.647 32.500 -0.055 0.000 1.209 167 K HN 0.843 nan 8.250 nan 0.000 0.461 168 H N 3.539 122.566 119.070 -0.072 0.000 3.015 168 H HA 0.057 4.608 4.556 -0.010 0.000 0.268 168 H C -0.345 174.959 175.328 -0.040 0.000 1.113 168 H CA 0.502 56.525 56.048 -0.043 0.000 1.479 168 H CB 0.592 30.329 29.762 -0.042 0.000 1.493 168 H HN 0.687 nan 8.280 nan 0.000 0.486 169 E N 3.150 123.120 120.200 -0.384 0.000 2.759 169 E HA 0.023 4.366 4.350 -0.013 0.000 0.220 169 E C -0.423 176.079 176.600 -0.163 0.000 0.974 169 E CA -0.318 55.899 56.400 -0.304 0.000 1.148 169 E CB 0.649 30.102 29.700 -0.411 0.000 1.059 169 E HN 0.633 nan 8.360 nan 0.000 0.493 170 D N 0.545 120.715 120.400 -0.384 0.000 2.423 170 D HA 0.026 4.659 4.640 -0.013 0.000 0.238 170 D C -1.070 175.252 176.300 0.037 0.000 1.142 170 D CA 0.461 54.397 54.000 -0.107 0.000 0.884 170 D CB 0.496 41.224 40.800 -0.119 0.000 1.199 170 D HN 0.032 nan 8.370 nan 0.000 0.438 171 W N 4.782 126.031 121.300 -0.084 0.000 2.957 171 W HA 0.373 5.018 4.660 -0.024 0.000 0.327 171 W C -2.522 173.952 176.519 -0.075 0.000 1.039 171 W CA -1.457 55.827 57.345 -0.102 0.000 1.257 171 W CB 0.501 29.970 29.460 0.014 0.000 1.238 171 W HN 0.248 nan 8.180 nan 0.000 0.406 172 P HA 0.490 nan 4.420 nan 0.000 0.271 172 P C 0.451 177.644 177.300 -0.179 0.000 1.216 172 P CA 0.023 62.872 63.100 -0.419 0.000 0.771 172 P CB 1.452 32.905 31.700 -0.413 0.000 0.864 173 G N 0.756 109.483 108.800 -0.121 0.000 3.815 173 G HA2 0.052 4.004 3.960 -0.013 0.000 0.265 173 G HA3 0.052 4.004 3.960 -0.013 0.000 0.265 173 G C 0.905 175.893 174.900 0.146 0.000 1.026 173 G CA -0.193 44.962 45.100 0.091 0.000 0.868 173 G HN 0.384 nan 8.290 nan 0.000 0.476 174 L N 0.303 121.514 121.223 -0.021 0.000 2.046 174 L HA -0.047 4.286 4.340 -0.013 0.000 0.208 174 L C 2.609 179.437 176.870 -0.071 0.000 1.077 174 L CA 1.020 55.839 54.840 -0.035 0.000 0.747 174 L CB -0.104 41.922 42.059 -0.055 0.000 0.896 174 L HN 0.097 nan 8.230 nan 0.000 0.432 175 E N 0.240 120.394 120.200 -0.077 0.000 2.204 175 E HA -0.232 4.110 4.350 -0.013 0.000 0.194 175 E C 1.993 178.533 176.600 -0.100 0.000 0.989 175 E CA 0.883 57.229 56.400 -0.090 0.000 0.824 175 E CB -0.142 29.507 29.700 -0.085 0.000 0.756 175 E HN 0.431 nan 8.360 nan 0.000 0.477 176 K N 0.998 121.364 120.400 -0.057 0.000 2.097 176 K HA -0.108 4.205 4.320 -0.013 0.000 0.206 176 K C 2.165 178.676 176.600 -0.148 0.000 1.049 176 K CA 0.950 57.206 56.287 -0.052 0.000 0.933 176 K CB -0.105 32.455 32.500 0.100 0.000 0.717 176 K HN 0.040 nan 8.250 nan 0.000 0.442 177 I N 0.785 121.219 120.570 -0.226 0.000 2.179 177 I HA -0.264 3.898 4.170 -0.013 0.000 0.242 177 I C 2.185 178.176 176.117 -0.210 0.000 1.088 177 I CA 1.529 62.657 61.300 -0.287 0.000 1.357 177 I CB -0.602 37.194 38.000 -0.340 0.000 1.051 177 I HN 0.246 nan 8.210 nan 0.000 0.409 178 T N 0.176 114.624 114.554 -0.177 0.000 2.684 178 T HA -0.190 4.153 4.350 -0.013 0.000 0.267 178 T C 1.907 176.470 174.700 -0.229 0.000 1.036 178 T CA 2.158 64.160 62.100 -0.163 0.000 1.148 178 T CB -0.415 68.377 68.868 -0.127 0.000 0.863 178 T HN 0.380 nan 8.240 nan 0.000 0.436 179 T N 2.353 116.736 114.554 -0.286 0.000 2.708 179 T HA 0.024 4.367 4.350 -0.013 0.000 0.266 179 T C 2.001 176.237 174.700 -0.773 0.000 1.037 179 T CA 0.925 62.728 62.100 -0.496 0.000 1.146 179 T CB -0.479 68.121 68.868 -0.447 0.000 0.865 179 T HN 0.251 nan 8.240 nan 0.000 0.435 180 L N 0.371 121.297 121.223 -0.495 0.000 2.046 180 L HA -0.091 4.242 4.340 -0.013 0.000 0.208 180 L C 2.950 179.701 176.870 -0.198 0.000 1.077 180 L CA 1.076 55.723 54.840 -0.322 0.000 0.747 180 L CB -0.436 41.544 42.059 -0.132 0.000 0.896 180 L HN 0.054 nan 8.230 nan 0.000 0.432 181 R N 0.246 120.635 120.500 -0.185 0.000 2.120 181 R HA -0.069 4.263 4.340 -0.013 0.000 0.234 181 R C 2.234 178.478 176.300 -0.094 0.000 1.123 181 R CA 1.236 57.269 56.100 -0.112 0.000 0.975 181 R CB -1.235 29.002 30.300 -0.106 0.000 0.866 181 R HN 0.421 nan 8.270 nan 0.000 0.446 182 G N 0.062 108.758 108.800 -0.172 0.000 2.408 182 G HA2 -0.209 3.744 3.960 -0.013 0.000 0.217 182 G HA3 -0.209 3.744 3.960 -0.013 0.000 0.217 182 G C 1.117 176.034 174.900 0.030 0.000 1.150 182 G CA 0.171 45.203 45.100 -0.114 0.000 0.776 182 G HN 0.154 nan 8.290 nan 0.000 0.542 183 F N 1.190 121.123 119.950 -0.029 0.000 2.171 183 F HA -0.008 4.510 4.527 -0.014 0.000 0.300 183 F C 2.944 178.727 175.800 -0.028 0.000 1.090 183 F CA 0.798 58.782 58.000 -0.027 0.000 1.293 183 F CB -0.831 38.151 39.000 -0.028 0.000 1.013 183 F HN 0.244 nan 8.300 nan 0.000 0.486 184 Q N 0.097 119.987 119.800 0.151 0.000 2.119 184 Q HA -0.169 4.163 4.340 -0.013 0.000 0.201 184 Q C 2.108 178.135 176.000 0.045 0.000 0.972 184 Q CA 1.257 57.102 55.803 0.069 0.000 0.847 184 Q CB -0.212 28.541 28.738 0.025 0.000 0.903 184 Q HN 0.404 nan 8.270 nan 0.000 0.433 185 K N 0.935 121.358 120.400 0.038 0.000 2.057 185 K HA -0.168 4.144 4.320 -0.013 0.000 0.207 185 K C 1.516 178.136 176.600 0.034 0.000 1.049 185 K CA 1.569 57.870 56.287 0.023 0.000 0.931 185 K CB -0.077 32.428 32.500 0.009 0.000 0.714 185 K HN 0.324 nan 8.250 nan 0.000 0.440 186 D N -1.126 119.311 120.400 0.062 0.000 2.349 186 D HA 0.009 4.641 4.640 -0.013 0.000 0.224 186 D C 1.012 177.335 176.300 0.038 0.000 1.029 186 D CA 0.770 54.803 54.000 0.055 0.000 0.879 186 D CB 0.316 41.166 40.800 0.083 0.000 0.906 186 D HN 0.268 nan 8.370 nan 0.000 0.528 187 G N -0.190 108.633 108.800 0.038 0.000 2.176 187 G HA2 -0.347 3.606 3.960 -0.013 0.000 0.253 187 G HA3 -0.347 3.606 3.960 -0.013 0.000 0.253 187 G C 1.174 176.075 174.900 0.001 0.000 0.979 187 G CA 0.687 45.797 45.100 0.016 0.000 0.641 187 G HN 0.686 nan 8.290 nan 0.000 0.530 188 S N -1.421 114.278 115.700 -0.000 0.000 2.527 188 S HA 0.549 5.012 4.470 -0.013 0.000 0.222 188 S C 0.596 175.161 174.600 -0.058 0.000 0.985 188 S CA 0.970 59.132 58.200 -0.064 0.000 0.921 188 S CB 0.562 63.662 63.200 -0.167 0.000 0.772 188 S HN 1.226 nan 8.310 nan 0.000 0.529 189 L N 2.975 124.206 121.223 0.013 0.000 2.381 189 L HA 0.543 4.875 4.340 -0.013 0.000 0.274 189 L C -0.139 176.738 176.870 0.013 0.000 0.988 189 L CA -1.020 53.834 54.840 0.024 0.000 0.824 189 L CB 1.951 44.076 42.059 0.110 0.000 1.263 189 L HN 0.309 nan 8.230 nan 0.000 0.410 190 R N 4.001 124.495 120.500 -0.010 0.000 2.652 190 R HA 0.569 4.901 4.340 -0.013 0.000 0.272 190 R C -2.234 174.051 176.300 -0.025 0.000 1.162 190 R CA -1.473 54.616 56.100 -0.018 0.000 1.199 190 R CB -0.872 29.412 30.300 -0.026 0.000 1.166 190 R HN 0.396 nan 8.270 nan 0.000 0.597 191 P HA -0.035 nan 4.420 nan 0.000 0.264 191 P C -1.261 176.003 177.300 -0.061 0.000 1.183 191 P CA 0.327 63.404 63.100 -0.039 0.000 0.763 191 P CB 0.421 32.100 31.700 -0.035 0.000 0.807 192 L N 2.558 123.740 121.223 -0.069 0.000 2.543 192 L HA 0.427 4.759 4.340 -0.013 0.000 0.265 192 L C -0.528 176.282 176.870 -0.101 0.000 0.945 192 L CA -0.363 54.418 54.840 -0.098 0.000 0.869 192 L CB 2.084 44.085 42.059 -0.097 0.000 1.294 192 L HN 0.187 nan 8.230 nan 0.000 0.405 193 S N 5.126 120.753 115.700 -0.122 0.000 2.545 193 S HA 0.693 5.155 4.470 -0.013 0.000 0.275 193 S C -0.336 174.183 174.600 -0.135 0.000 1.299 193 S CA -0.350 57.776 58.200 -0.123 0.000 1.048 193 S CB 0.187 63.299 63.200 -0.146 0.000 0.938 193 S HN 0.513 nan 8.310 nan 0.000 0.496 194 I N 5.644 126.143 120.570 -0.117 0.000 2.448 194 I HA 0.346 4.509 4.170 -0.013 0.000 0.281 194 I C -0.814 175.245 176.117 -0.097 0.000 1.027 194 I CA -0.395 60.841 61.300 -0.108 0.000 1.111 194 I CB 1.257 39.186 38.000 -0.118 0.000 1.236 194 I HN 0.422 nan 8.210 nan 0.000 0.452 195 L N 5.391 126.553 121.223 -0.101 0.000 2.329 195 L HA 0.558 4.890 4.340 -0.013 0.000 0.279 195 L C -0.524 176.332 176.870 -0.024 0.000 1.014 195 L CA -0.658 54.130 54.840 -0.087 0.000 0.814 195 L CB 2.105 44.059 42.059 -0.175 0.000 1.257 195 L HN 0.585 nan 8.230 nan 0.000 0.424 196 C N 1.994 121.301 119.300 0.012 0.000 2.370 196 C HA 0.802 5.255 4.460 -0.013 0.000 0.354 196 C C 1.104 176.099 174.990 0.009 0.000 1.218 196 C CA -0.261 58.795 59.018 0.065 0.000 2.154 196 C CB 0.933 28.745 27.740 0.121 0.000 2.391 196 C HN 1.036 nan 8.230 nan 0.000 0.540 197 G N 0.416 109.195 108.800 -0.035 0.000 3.392 197 G HA2 0.377 4.329 3.960 -0.013 0.000 0.185 197 G HA3 0.377 4.329 3.960 -0.013 0.000 0.185 197 G C 0.071 174.897 174.900 -0.124 0.000 1.206 197 G CA 0.089 45.123 45.100 -0.110 0.000 0.776 197 G HN 0.746 nan 8.290 nan 0.000 0.697 198 N N -0.256 118.281 118.700 -0.272 0.000 2.725 198 N HA -0.071 4.661 4.740 -0.013 0.000 0.251 198 N C 1.180 176.624 175.510 -0.110 0.000 1.031 198 N CA 1.926 54.886 53.050 -0.151 0.000 0.720 198 N CB -1.281 37.179 38.487 -0.044 0.000 0.930 198 N HN 2.092 nan 8.380 nan 0.000 0.543 199 G N -1.248 107.541 108.800 -0.018 0.000 2.186 199 G HA2 -0.097 3.855 3.960 -0.013 0.000 0.266 199 G HA3 -0.097 3.855 3.960 -0.013 0.000 0.266 199 G C 1.565 176.424 174.900 -0.068 0.000 0.982 199 G CA 1.133 46.246 45.100 0.022 0.000 0.670 199 G HN 1.894 nan 8.290 nan 0.000 0.533 200 G N -1.495 107.278 108.800 -0.045 0.000 2.143 200 G HA2 -0.159 3.794 3.960 -0.013 0.000 0.248 200 G HA3 -0.159 3.794 3.960 -0.013 0.000 0.248 200 G C 1.086 176.032 174.900 0.075 0.000 0.991 200 G CA 0.905 46.017 45.100 0.019 0.000 0.689 200 G HN 1.492 nan 8.290 nan 0.000 0.522 201 L N -1.221 119.979 121.223 -0.038 0.000 2.127 201 L HA 0.253 4.585 4.340 -0.013 0.000 0.211 201 L C 1.769 178.651 176.870 0.020 0.000 1.089 201 L CA 2.160 56.975 54.840 -0.041 0.000 0.757 201 L CB -0.249 41.695 42.059 -0.192 0.000 0.899 201 L HN 0.302 nan 8.230 nan 0.000 0.434 202 F N -2.638 117.382 119.950 0.116 0.000 2.764 202 F HA 0.184 4.703 4.527 -0.012 0.000 0.310 202 F C 1.335 177.076 175.800 -0.099 0.000 1.124 202 F CA -0.446 57.606 58.000 0.087 0.000 1.252 202 F CB 0.056 39.162 39.000 0.177 0.000 1.010 202 F HN -0.105 nan 8.300 nan 0.000 0.518 203 L N 1.224 122.399 121.223 -0.080 0.000 2.081 203 L HA -0.248 4.084 4.340 -0.013 0.000 0.212 203 L C 2.376 178.959 176.870 -0.479 0.000 1.080 203 L CA 2.205 56.932 54.840 -0.189 0.000 0.754 203 L CB -0.641 41.380 42.059 -0.063 0.000 0.893 203 L HN 0.279 nan 8.230 nan 0.000 0.433 204 D N -1.138 118.586 120.400 -1.127 0.000 2.104 204 D HA -0.297 4.336 4.640 -0.013 0.000 0.194 204 D C 1.949 177.816 176.300 -0.722 0.000 0.994 204 D CA 1.885 55.150 54.000 -1.226 0.000 0.830 204 D CB -0.966 38.684 40.800 -1.916 0.000 0.959 204 D HN 0.391 nan 8.370 nan 0.000 0.452 205 F N 1.247 121.062 119.950 -0.226 0.000 2.416 205 F HA 0.227 4.746 4.527 -0.013 0.000 0.296 205 F C 1.557 177.343 175.800 -0.023 0.000 1.099 205 F CA -0.059 57.929 58.000 -0.020 0.000 1.427 205 F CB -0.381 38.681 39.000 0.104 0.000 1.079 205 F HN -0.147 nan 8.300 nan 0.000 0.536 209 R N 0.733 121.249 120.500 0.026 0.000 2.189 209 R HA 0.057 4.390 4.340 -0.013 0.000 0.223 209 R C 1.403 177.672 176.300 -0.053 0.000 1.092 209 R CA 1.464 57.553 56.100 -0.018 0.000 0.989 209 R CB 0.205 30.481 30.300 -0.040 0.000 0.876 209 R HN 0.393 nan 8.270 nan 0.000 0.457 210 G N -1.067 107.702 108.800 -0.053 0.000 2.173 210 G HA2 -0.142 3.811 3.960 -0.013 0.000 0.142 210 G HA3 -0.142 3.811 3.960 -0.013 0.000 0.142 210 G C 0.164 175.017 174.900 -0.078 0.000 1.019 210 G CA -0.097 44.965 45.100 -0.063 0.000 0.699 210 G HN 0.527 nan 8.290 nan 0.000 0.495 211 A N 0.182 122.951 122.820 -0.085 0.000 2.466 211 A HA 0.528 4.840 4.320 -0.013 0.000 0.238 211 A C 1.133 178.679 177.584 -0.063 0.000 1.074 211 A CA 0.824 52.807 52.037 -0.090 0.000 0.774 211 A CB 0.329 19.280 19.000 -0.083 0.000 1.015 211 A HN 0.154 nan 8.150 nan 0.000 0.498 212 D N 0.198 120.562 120.400 -0.060 0.000 2.333 212 D HA 0.286 4.918 4.640 -0.013 0.000 0.208 212 D C 0.958 177.245 176.300 -0.021 0.000 0.984 212 D CA 1.646 55.621 54.000 -0.041 0.000 0.873 212 D CB 0.522 41.293 40.800 -0.048 0.000 0.935 212 D HN 0.824 nan 8.370 nan 0.000 0.521 213 G N -0.307 108.479 108.800 -0.023 0.000 2.360 213 G HA2 0.480 4.432 3.960 -0.013 0.000 0.276 213 G HA3 0.480 4.432 3.960 -0.013 0.000 0.276 213 G C -1.721 173.182 174.900 0.005 0.000 1.256 213 G CA -0.029 45.073 45.100 0.003 0.000 0.890 213 G HN 0.265 nan 8.290 nan 0.000 0.486 217 G N 1.915 110.778 108.800 0.104 0.000 3.126 217 G HA2 0.197 4.149 3.960 -0.013 0.000 0.224 217 G HA3 0.197 4.149 3.960 -0.013 0.000 0.224 217 G C 0.125 175.136 174.900 0.185 0.000 1.142 217 G CA -0.174 44.992 45.100 0.110 0.000 0.759 217 G HN 0.709 nan 8.290 nan 0.000 0.550 218 Y N 1.568 121.919 120.300 0.084 0.000 2.712 218 Y HA 0.064 4.606 4.550 -0.013 0.000 0.333 218 Y C 1.850 177.824 175.900 0.123 0.000 1.225 218 Y CA -0.926 57.245 58.100 0.119 0.000 1.499 218 Y CB 0.738 39.271 38.460 0.122 0.000 1.288 218 Y HN 0.213 nan 8.280 nan 0.000 0.575 219 C N 3.414 122.476 119.300 -0.396 0.000 2.460 219 C HA 0.067 4.519 4.460 -0.013 0.000 0.291 219 C C 0.676 175.205 174.990 -0.767 0.000 1.493 219 C CA -0.313 58.413 59.018 -0.487 0.000 1.748 219 C CB -2.266 25.218 27.740 -0.427 0.000 1.656 219 C HN 0.652 nan 8.230 nan 0.000 0.576 220 F N 1.712 121.244 119.950 -0.697 0.000 2.542 220 F HA 0.350 4.869 4.527 -0.013 0.000 0.323 220 F C -1.110 174.702 175.800 0.021 0.000 1.411 220 F CA -2.278 55.571 58.000 -0.252 0.000 1.124 220 F CB 0.535 39.404 39.000 -0.219 0.000 1.331 220 F HN -0.002 nan 8.300 nan 0.000 0.560 221 P HA -0.137 nan 4.420 nan 0.000 0.220 221 P C 0.222 177.607 177.300 0.142 0.000 1.148 221 P CA 1.019 64.241 63.100 0.203 0.000 0.803 221 P CB 0.048 31.866 31.700 0.195 0.000 0.782 225 V N 0.935 120.863 119.914 0.024 0.000 2.332 225 V HA -0.256 3.856 4.120 -0.013 0.000 0.248 225 V C 2.021 178.114 176.094 -0.002 0.000 1.055 225 V CA 2.510 64.812 62.300 0.004 0.000 1.038 225 V CB -0.263 31.551 31.823 -0.014 0.000 0.651 225 V HN 0.394 nan 8.190 nan 0.000 0.450 226 D N -0.283 120.117 120.400 -0.000 0.000 2.144 226 D HA -0.101 4.532 4.640 -0.013 0.000 0.200 226 D C 2.189 178.485 176.300 -0.007 0.000 0.978 226 D CA 1.114 55.113 54.000 -0.002 0.000 0.833 226 D CB -0.181 40.623 40.800 0.007 0.000 0.961 226 D HN 0.325 nan 8.370 nan 0.000 0.470 227 V N 0.972 120.882 119.914 -0.008 0.000 2.343 227 V HA -0.207 3.905 4.120 -0.013 0.000 0.247 227 V C 2.683 178.752 176.094 -0.042 0.000 1.051 227 V CA 1.051 63.339 62.300 -0.019 0.000 1.036 227 V CB -0.404 31.426 31.823 0.012 0.000 0.654 227 V HN 0.050 nan 8.190 nan 0.000 0.451 228 V N -0.381 119.517 119.914 -0.026 0.000 2.343 228 V HA -0.264 3.849 4.120 -0.013 0.000 0.247 228 V C 2.420 178.498 176.094 -0.026 0.000 1.051 228 V CA 2.006 64.289 62.300 -0.029 0.000 1.036 228 V CB -0.683 31.135 31.823 -0.007 0.000 0.654 228 V HN 0.534 nan 8.190 nan 0.000 0.451 229 K N -0.164 120.225 120.400 -0.018 0.000 2.026 229 K HA -0.110 4.202 4.320 -0.013 0.000 0.208 229 K C 2.131 178.720 176.600 -0.017 0.000 1.048 229 K CA 1.391 57.669 56.287 -0.015 0.000 0.929 229 K CB -0.345 32.149 32.500 -0.011 0.000 0.713 229 K HN 0.335 nan 8.250 nan 0.000 0.439 230 L N 0.810 122.021 121.223 -0.019 0.000 2.083 230 L HA -0.200 4.132 4.340 -0.013 0.000 0.209 230 L C 2.412 179.266 176.870 -0.027 0.000 1.083 230 L CA 1.051 55.880 54.840 -0.018 0.000 0.752 230 L CB -0.366 41.684 42.059 -0.016 0.000 0.899 230 L HN 0.127 nan 8.230 nan 0.000 0.433 231 S N -0.227 115.444 115.700 -0.047 0.000 2.356 231 S HA -0.176 4.287 4.470 -0.013 0.000 0.223 231 S C 1.912 176.492 174.600 -0.034 0.000 1.032 231 S CA 1.232 59.398 58.200 -0.058 0.000 1.005 231 S CB -0.135 63.008 63.200 -0.095 0.000 0.867 231 S HN 0.358 nan 8.310 nan 0.000 0.449 232 K N 1.330 121.713 120.400 -0.029 0.000 2.209 232 K HA 0.072 4.384 4.320 -0.013 0.000 0.204 232 K C 1.898 178.490 176.600 -0.013 0.000 1.048 232 K CA 1.011 57.286 56.287 -0.020 0.000 0.940 232 K CB -0.187 32.303 32.500 -0.016 0.000 0.729 232 K HN 0.329 nan 8.250 nan 0.000 0.451 233 A N 0.375 123.188 122.820 -0.012 0.000 2.238 233 A HA 0.176 4.488 4.320 -0.013 0.000 0.208 233 A C 1.415 178.997 177.584 -0.004 0.000 1.177 233 A CA 0.752 52.785 52.037 -0.007 0.000 0.804 233 A CB -0.403 18.593 19.000 -0.006 0.000 0.823 233 A HN 0.398 nan 8.150 nan 0.000 0.482 234 G N -1.226 107.571 108.800 -0.004 0.000 2.155 234 G HA2 -0.251 3.701 3.960 -0.013 0.000 0.257 234 G HA3 -0.251 3.701 3.960 -0.013 0.000 0.257 234 G C 0.193 175.098 174.900 0.008 0.000 0.983 234 G CA 0.368 45.469 45.100 0.002 0.000 0.676 234 G HN 0.451 nan 8.290 nan 0.000 0.528 235 Q N 0.159 119.962 119.800 0.006 0.000 3.027 235 Q HA 0.284 4.616 4.340 -0.013 0.000 0.260 235 Q C 1.732 177.747 176.000 0.026 0.000 1.379 235 Q CA -0.130 55.680 55.803 0.012 0.000 1.038 235 Q CB 0.261 29.004 28.738 0.008 0.000 1.578 235 Q HN 0.694 nan 8.270 nan 0.000 0.571 236 R N 1.137 121.661 120.500 0.040 0.000 2.094 236 R HA -0.194 4.138 4.340 -0.013 0.000 0.239 236 R C 0.615 176.989 176.300 0.123 0.000 1.137 236 R CA 1.920 58.074 56.100 0.090 0.000 0.943 236 R CB 0.396 30.729 30.300 0.054 0.000 0.850 236 R HN 0.386 nan 8.270 nan 0.000 0.433 237 D N 0.334 120.768 120.400 0.057 0.000 2.117 237 D HA -0.154 4.479 4.640 -0.013 0.000 0.197 237 D C 2.020 178.361 176.300 0.068 0.000 0.987 237 D CA 1.083 55.116 54.000 0.053 0.000 0.829 237 D CB -0.214 40.600 40.800 0.023 0.000 0.961 237 D HN 0.282 nan 8.370 nan 0.000 0.460 238 L N 0.648 121.899 121.223 0.046 0.000 2.046 238 L HA -0.137 4.195 4.340 -0.013 0.000 0.208 238 L C 2.570 179.462 176.870 0.037 0.000 1.077 238 L CA 1.106 55.967 54.840 0.036 0.000 0.747 238 L CB -0.498 41.574 42.059 0.021 0.000 0.896 238 L HN -0.020 nan 8.230 nan 0.000 0.432 239 A N -0.741 122.092 122.820 0.022 0.000 1.858 239 A HA -0.239 4.074 4.320 -0.013 0.000 0.216 239 A C 2.148 179.695 177.584 -0.063 0.000 1.190 239 A CA 1.493 53.507 52.037 -0.039 0.000 0.617 239 A CB -0.891 18.050 19.000 -0.098 0.000 0.827 239 A HN 0.428 nan 8.150 nan 0.000 0.443 240 H N -0.360 118.681 119.070 -0.049 0.000 2.423 240 H HA -0.064 4.484 4.556 -0.013 0.000 0.297 240 H C 1.750 177.108 175.328 0.049 0.000 1.075 240 H CA 1.424 57.454 56.048 -0.031 0.000 1.342 240 H CB -0.015 29.686 29.762 -0.101 0.000 1.395 240 H HN 0.447 nan 8.280 nan 0.000 0.530 241 N N 0.879 119.658 118.700 0.131 0.000 2.142 241 N HA -0.117 4.616 4.740 -0.013 0.000 0.186 241 N C 2.111 177.666 175.510 0.074 0.000 1.023 241 N CA 0.453 53.554 53.050 0.085 0.000 0.852 241 N CB -0.478 38.042 38.487 0.054 0.000 0.998 241 N HN 0.216 nan 8.380 nan 0.000 0.424 242 L N 0.073 121.345 121.223 0.081 0.000 2.056 242 L HA 0.013 4.345 4.340 -0.013 0.000 0.207 242 L C 2.020 178.977 176.870 0.145 0.000 1.078 242 L CA 1.289 56.192 54.840 0.105 0.000 0.749 242 L CB -0.896 41.214 42.059 0.085 0.000 0.901 242 L HN 0.049 nan 8.230 nan 0.000 0.433 243 F N 0.719 120.644 119.950 -0.042 0.000 2.075 243 F HA -0.239 4.279 4.527 -0.014 0.000 0.297 243 F C 2.124 177.902 175.800 -0.037 0.000 1.113 243 F CA 2.063 60.013 58.000 -0.084 0.000 1.218 243 F CB -0.460 38.403 39.000 -0.229 0.000 0.984 243 F HN 0.196 nan 8.300 nan 0.000 0.472 244 D N 0.428 120.856 120.400 0.046 0.000 2.182 244 D HA -0.164 4.468 4.640 -0.013 0.000 0.201 244 D C 2.291 178.518 176.300 -0.120 0.000 0.986 244 D CA 1.345 55.323 54.000 -0.037 0.000 0.847 244 D CB -0.604 40.236 40.800 0.066 0.000 0.942 244 D HN 0.407 nan 8.370 nan 0.000 0.467 245 A N -0.102 122.659 122.820 -0.098 0.000 1.968 245 A HA -0.155 4.158 4.320 -0.013 0.000 0.217 245 A C 1.787 179.183 177.584 -0.314 0.000 1.169 245 A CA 1.063 52.996 52.037 -0.174 0.000 0.638 245 A CB -0.459 18.450 19.000 -0.152 0.000 0.812 245 A HN 0.334 nan 8.150 nan 0.000 0.446 246 H N -1.794 117.122 119.070 -0.256 0.000 2.562 246 H HA 0.069 4.617 4.556 -0.013 0.000 0.267 246 H C 1.864 176.965 175.328 -0.379 0.000 0.959 246 H CA 0.756 56.644 56.048 -0.267 0.000 1.204 246 H CB 0.186 29.796 29.762 -0.254 0.000 1.430 246 H HN 0.405 nan 8.280 nan 0.000 0.545 247 L N 2.188 123.148 121.223 -0.437 0.000 2.043 247 L HA -0.087 4.245 4.340 -0.013 0.000 0.212 247 L C -0.899 175.857 176.870 -0.189 0.000 1.075 247 L CA 1.699 56.268 54.840 -0.451 0.000 0.752 247 L CB -1.040 40.770 42.059 -0.416 0.000 0.891 247 L HN 0.085 nan 8.230 nan 0.000 0.432 248 P HA -0.176 nan 4.420 nan 0.000 0.215 248 P C 1.875 179.217 177.300 0.070 0.000 1.153 248 P CA 1.221 64.314 63.100 -0.011 0.000 0.853 248 P CB -0.044 31.638 31.700 -0.030 0.000 0.788 249 L N -1.217 120.046 121.223 0.066 0.000 2.131 249 L HA 0.005 4.338 4.340 -0.013 0.000 0.206 249 L C 2.112 179.154 176.870 0.287 0.000 1.087 249 L CA 1.393 56.362 54.840 0.215 0.000 0.767 249 L CB -1.038 41.185 42.059 0.272 0.000 0.917 249 L HN -0.139 nan 8.230 nan 0.000 0.441 250 I N -0.024 120.586 120.570 0.066 0.000 2.163 250 I HA -0.340 3.822 4.170 -0.013 0.000 0.243 250 I C 2.601 178.745 176.117 0.046 0.000 1.085 250 I CA 1.723 62.952 61.300 -0.119 0.000 1.347 250 I CB -0.311 37.401 38.000 -0.480 0.000 1.044 250 I HN 0.376 nan 8.210 nan 0.000 0.408 251 R N 0.131 120.655 120.500 0.041 0.000 2.115 251 R HA -0.202 4.130 4.340 -0.013 0.000 0.226 251 R C 2.170 178.571 176.300 0.168 0.000 1.100 251 R CA 1.409 57.571 56.100 0.103 0.000 0.980 251 R CB -1.532 28.805 30.300 0.063 0.000 0.875 251 R HN 0.349 nan 8.270 nan 0.000 0.445 252 Y N 1.376 121.737 120.300 0.102 0.000 2.200 252 Y HA -0.080 4.465 4.550 -0.009 0.000 0.290 252 Y C 2.252 178.227 175.900 0.125 0.000 1.137 252 Y CA 1.988 60.152 58.100 0.106 0.000 1.163 252 Y CB 0.067 38.592 38.460 0.109 0.000 0.988 252 Y HN 0.296 nan 8.280 nan 0.000 0.518 253 E N -1.063 119.349 120.200 0.353 0.000 2.274 253 E HA -0.245 4.098 4.350 -0.013 0.000 0.194 253 E C 0.481 177.204 176.600 0.205 0.000 0.996 253 E CA 0.384 56.961 56.400 0.295 0.000 0.840 253 E CB -0.191 29.728 29.700 0.364 0.000 0.772 253 E HN 0.469 nan 8.360 nan 0.000 0.491 254 H N 1.011 120.123 119.070 0.071 0.000 2.989 254 H HA 0.172 4.721 4.556 -0.012 0.000 0.284 254 H C -0.864 174.443 175.328 -0.035 0.000 1.440 254 H CA 0.274 56.331 56.048 0.016 0.000 1.209 254 H CB -0.496 29.257 29.762 -0.014 0.000 1.453 254 H HN 0.020 nan 8.280 nan 0.000 0.550 255 Q N 1.126 120.841 119.800 -0.141 0.000 2.340 255 Q HA 0.226 4.558 4.340 -0.013 0.000 0.268 255 Q C -0.463 175.448 176.000 -0.149 0.000 1.031 255 Q CA -1.243 54.442 55.803 -0.196 0.000 0.804 255 Q CB 1.902 30.527 28.738 -0.188 0.000 1.286 255 Q HN 0.404 nan 8.270 nan 0.000 0.448 256 Q N 0.722 120.423 119.800 -0.165 0.000 2.286 256 Q HA 0.065 4.398 4.340 -0.013 0.000 0.290 256 Q C 1.035 176.998 176.000 -0.061 0.000 1.049 256 Q CA 1.569 57.308 55.803 -0.105 0.000 0.923 256 Q CB 0.870 29.541 28.738 -0.112 0.000 1.183 256 Q HN 1.017 nan 8.270 nan 0.000 0.383 257 G N 1.903 110.687 108.800 -0.027 0.000 3.444 257 G HA2 -0.385 3.568 3.960 -0.013 0.000 0.222 257 G HA3 -0.385 3.568 3.960 -0.013 0.000 0.222 257 G C 0.933 175.837 174.900 0.007 0.000 1.358 257 G CA 0.312 45.408 45.100 -0.007 0.000 0.880 257 G HN 0.474 nan 8.290 nan 0.000 0.555 258 V N 2.559 122.467 119.914 -0.011 0.000 2.626 258 V HA 0.099 4.211 4.120 -0.013 0.000 0.252 258 V C 3.115 179.238 176.094 0.047 0.000 1.067 258 V CA 2.766 65.071 62.300 0.007 0.000 1.081 258 V CB -1.175 30.625 31.823 -0.038 0.000 0.686 258 V HN 0.967 nan 8.190 nan 0.000 0.468 259 G N 0.416 109.238 108.800 0.038 0.000 2.476 259 G HA2 -0.313 3.639 3.960 -0.013 0.000 0.218 259 G HA3 -0.313 3.639 3.960 -0.013 0.000 0.218 259 G C 1.569 176.536 174.900 0.111 0.000 1.164 259 G CA 1.405 46.556 45.100 0.085 0.000 0.768 259 G HN 0.468 nan 8.290 nan 0.000 0.560 260 L N 1.006 122.284 121.223 0.093 0.000 2.083 260 L HA 0.041 4.373 4.340 -0.013 0.000 0.209 260 L C 2.900 179.836 176.870 0.110 0.000 1.083 260 L CA 2.300 57.201 54.840 0.101 0.000 0.752 260 L CB -0.575 41.540 42.059 0.094 0.000 0.899 260 L HN 0.175 nan 8.230 nan 0.000 0.433 261 S N -1.250 114.512 115.700 0.104 0.000 2.382 261 S HA -0.137 4.326 4.470 -0.013 0.000 0.228 261 S C 1.947 176.640 174.600 0.155 0.000 1.027 261 S CA 1.336 59.602 58.200 0.111 0.000 0.991 261 S CB -0.351 62.896 63.200 0.078 0.000 0.823 261 S HN 0.346 nan 8.310 nan 0.000 0.469 262 V N 1.925 121.942 119.914 0.171 0.000 2.307 262 V HA -0.151 3.962 4.120 -0.013 0.000 0.245 262 V C 2.443 178.663 176.094 0.211 0.000 1.045 262 V CA 1.580 64.020 62.300 0.233 0.000 1.024 262 V CB -0.589 31.405 31.823 0.285 0.000 0.651 262 V HN 0.363 nan 8.190 nan 0.000 0.449 263 R N 0.231 120.823 120.500 0.153 0.000 2.080 263 R HA -0.178 4.154 4.340 -0.013 0.000 0.236 263 R C 2.446 178.774 176.300 0.048 0.000 1.137 263 R CA 1.731 57.883 56.100 0.087 0.000 0.943 263 R CB -0.395 29.958 30.300 0.088 0.000 0.846 263 R HN 0.458 nan 8.270 nan 0.000 0.431 264 K N -0.439 120.009 120.400 0.080 0.000 2.147 264 K HA -0.197 4.116 4.320 -0.013 0.000 0.205 264 K C 2.042 178.679 176.600 0.061 0.000 1.049 264 K CA 1.315 57.635 56.287 0.055 0.000 0.936 264 K CB -0.244 32.306 32.500 0.084 0.000 0.722 264 K HN 0.196 nan 8.250 nan 0.000 0.446 265 Y N 1.538 121.838 120.300 0.001 0.000 2.145 265 Y HA -0.242 4.300 4.550 -0.013 0.000 0.286 265 Y C 1.928 177.804 175.900 -0.040 0.000 1.145 265 Y CA 1.170 59.267 58.100 -0.005 0.000 1.148 265 Y CB -0.361 38.111 38.460 0.020 0.000 0.981 265 Y HN -0.260 nan 8.280 nan 0.000 0.507 266 V N 0.547 120.367 119.914 -0.156 0.000 2.358 266 V HA -0.293 3.820 4.120 -0.013 0.000 0.246 266 V C 2.498 178.387 176.094 -0.342 0.000 1.047 266 V CA 1.909 64.030 62.300 -0.298 0.000 1.035 266 V CB -0.794 30.929 31.823 -0.166 0.000 0.658 266 V HN 0.440 nan 8.190 nan 0.000 0.452 267 L N -0.003 121.056 121.223 -0.274 0.000 2.191 267 L HA -0.200 4.133 4.340 -0.013 0.000 0.212 267 L C 2.554 179.253 176.870 -0.284 0.000 1.103 267 L CA 1.727 56.381 54.840 -0.310 0.000 0.769 267 L CB -0.552 41.373 42.059 -0.224 0.000 0.908 267 L HN 0.348 nan 8.230 nan 0.000 0.438 268 K N 0.892 121.152 120.400 -0.233 0.000 2.062 268 K HA -0.207 4.105 4.320 -0.013 0.000 0.205 268 K C 2.230 178.688 176.600 -0.236 0.000 1.051 268 K CA 1.193 57.363 56.287 -0.196 0.000 0.941 268 K CB 0.044 32.464 32.500 -0.133 0.000 0.719 268 K HN 0.068 nan 8.250 nan 0.000 0.440 269 K N 0.741 120.943 120.400 -0.329 0.000 2.209 269 K HA -0.112 4.201 4.320 -0.013 0.000 0.204 269 K C 1.661 178.115 176.600 -0.243 0.000 1.048 269 K CA 1.171 57.270 56.287 -0.313 0.000 0.940 269 K CB 0.105 32.339 32.500 -0.443 0.000 0.729 269 K HN 0.117 nan 8.250 nan 0.000 0.451 270 R N -0.844 119.483 120.500 -0.289 0.000 2.313 270 R HA 0.040 4.373 4.340 -0.013 0.000 0.199 270 R C 0.854 176.994 176.300 -0.268 0.000 0.958 270 R CA 0.584 56.510 56.100 -0.291 0.000 1.047 270 R CB 0.328 30.367 30.300 -0.434 0.000 0.955 270 R HN 0.473 nan 8.270 nan 0.000 0.481 271 G N 0.868 109.530 108.800 -0.230 0.000 2.143 271 G HA2 -0.264 3.688 3.960 -0.013 0.000 0.249 271 G HA3 -0.264 3.688 3.960 -0.013 0.000 0.249 271 G C 0.613 175.386 174.900 -0.212 0.000 0.981 271 G CA 0.067 45.056 45.100 -0.184 0.000 0.665 271 G HN 0.290 nan 8.290 nan 0.000 0.528 272 L N -0.989 120.062 121.223 -0.287 0.000 2.298 272 L HA 0.413 4.745 4.340 -0.013 0.000 0.209 272 L C 1.396 178.140 176.870 -0.210 0.000 1.084 272 L CA 0.522 55.179 54.840 -0.304 0.000 0.816 272 L CB -0.021 41.751 42.059 -0.479 0.000 0.967 272 L HN 0.178 nan 8.230 nan 0.000 0.460 273 L N -1.233 119.882 121.223 -0.181 0.000 2.334 273 L HA 0.305 4.637 4.340 -0.013 0.000 0.276 273 L C 1.018 177.836 176.870 -0.086 0.000 1.014 273 L CA -0.292 54.471 54.840 -0.128 0.000 0.815 273 L CB 2.099 44.091 42.059 -0.111 0.000 1.268 273 L HN -0.151 nan 8.230 nan 0.000 0.428 274 S N 0.160 115.830 115.700 -0.050 0.000 2.395 274 S HA -0.044 4.418 4.470 -0.013 0.000 0.225 274 S C 0.631 175.255 174.600 0.040 0.000 1.027 274 S CA 0.646 58.855 58.200 0.016 0.000 0.965 274 S CB 0.141 63.410 63.200 0.115 0.000 0.812 274 S HN 0.659 nan 8.310 nan 0.000 0.482 275 S N 0.092 115.813 115.700 0.035 0.000 2.549 275 S HA 0.410 4.872 4.470 -0.013 0.000 0.280 275 S C 0.414 175.040 174.600 0.043 0.000 1.109 275 S CA -0.479 57.759 58.200 0.064 0.000 0.905 275 S CB 1.761 65.040 63.200 0.132 0.000 1.081 275 S HN 0.194 nan 8.310 nan 0.000 0.477 276 S N 2.404 118.145 115.700 0.068 0.000 2.605 276 S HA 0.450 4.912 4.470 -0.013 0.000 0.217 276 S C 0.782 175.451 174.600 0.114 0.000 0.958 276 S CA 0.028 58.279 58.200 0.084 0.000 0.919 276 S CB -0.322 62.952 63.200 0.122 0.000 0.780 276 S HN 1.068 nan 8.310 nan 0.000 0.507 277 A N 1.501 124.396 122.820 0.126 0.000 2.520 277 A HA 0.428 4.740 4.320 -0.013 0.000 0.235 277 A C 0.291 178.010 177.584 0.224 0.000 1.065 277 A CA -0.040 52.084 52.037 0.146 0.000 0.764 277 A CB 0.152 19.236 19.000 0.140 0.000 1.002 277 A HN 0.657 nan 8.150 nan 0.000 0.502 278 Q N 0.364 120.260 119.800 0.160 0.000 2.445 278 Q HA 0.524 4.856 4.340 -0.013 0.000 0.281 278 Q C -0.625 175.347 176.000 -0.046 0.000 1.101 278 Q CA -0.916 54.997 55.803 0.183 0.000 0.833 278 Q CB 1.981 30.799 28.738 0.134 0.000 1.416 278 Q HN 0.772 nan 8.270 nan 0.000 0.451 279 R N 0.592 120.972 120.500 -0.201 0.000 2.532 279 R HA 0.347 4.679 4.340 -0.013 0.000 0.272 279 R C -0.486 175.743 176.300 -0.119 0.000 1.032 279 R CA -0.696 55.222 56.100 -0.304 0.000 1.089 279 R CB 0.888 30.885 30.300 -0.504 0.000 1.098 279 R HN 0.337 nan 8.270 nan 0.000 0.526 280 K N 2.752 123.091 120.400 -0.101 0.000 2.326 280 K HA 0.138 4.450 4.320 -0.013 0.000 0.275 280 K C -1.967 174.609 176.600 -0.039 0.000 1.018 280 K CA -1.135 55.121 56.287 -0.052 0.000 0.962 280 K CB 0.294 32.767 32.500 -0.045 0.000 0.953 280 K HN 0.368 nan 8.250 nan 0.000 0.475 281 P HA 0.264 nan 4.420 nan 0.000 0.285 281 P C -0.597 176.703 177.300 0.001 0.000 1.259 281 P CA -0.447 62.647 63.100 -0.010 0.000 0.794 281 P CB 1.451 33.147 31.700 -0.006 0.000 0.940 282 G N 0.551 109.352 108.800 0.003 0.000 2.387 282 G HA2 0.514 4.467 3.960 -0.013 0.000 0.309 282 G HA3 0.514 4.467 3.960 -0.013 0.000 0.309 282 G C -1.838 173.071 174.900 0.016 0.000 1.641 282 G CA -0.276 44.834 45.100 0.017 0.000 0.904 282 G HN 0.590 nan 8.290 nan 0.000 0.661 283 A N 1.240 124.072 122.820 0.019 0.000 2.350 283 A HA 0.916 5.229 4.320 -0.013 0.000 0.324 283 A C 0.482 178.081 177.584 0.025 0.000 1.118 283 A CA 0.031 52.078 52.037 0.017 0.000 0.783 283 A CB 1.811 20.816 19.000 0.008 0.000 1.236 283 A HN 1.739 nan 8.150 nan 0.000 0.457 284 S N 0.949 116.663 115.700 0.024 0.000 2.645 284 S HA 0.560 5.022 4.470 -0.013 0.000 0.266 284 S C 0.173 174.775 174.600 0.003 0.000 1.258 284 S CA -0.512 57.703 58.200 0.025 0.000 0.990 284 S CB 0.035 63.252 63.200 0.030 0.000 0.967 284 S HN 0.548 nan 8.310 nan 0.000 0.556 285 L N 2.775 123.984 121.223 -0.023 0.000 2.426 285 L HA 0.230 4.563 4.340 -0.013 0.000 0.271 285 L C 1.166 177.998 176.870 -0.063 0.000 1.169 285 L CA -0.586 54.220 54.840 -0.057 0.000 0.836 285 L CB 0.486 42.451 42.059 -0.157 0.000 1.112 285 L HN 0.816 nan 8.230 nan 0.000 0.465 286 T N -2.276 112.253 114.554 -0.040 0.000 2.766 286 T HA -0.007 4.335 4.350 -0.013 0.000 0.295 286 T C 0.768 175.434 174.700 -0.056 0.000 1.024 286 T CA -0.414 61.666 62.100 -0.033 0.000 1.018 286 T CB 0.970 69.830 68.868 -0.014 0.000 1.002 286 T HN 0.711 nan 8.240 nan 0.000 0.532 287 D N 0.347 120.722 120.400 -0.040 0.000 2.123 287 D HA -0.125 4.507 4.640 -0.013 0.000 0.196 287 D C 2.038 178.311 176.300 -0.045 0.000 0.992 287 D CA 1.816 55.790 54.000 -0.043 0.000 0.833 287 D CB -0.353 40.435 40.800 -0.020 0.000 0.954 287 D HN 0.672 nan 8.370 nan 0.000 0.455 288 T N -0.559 113.979 114.554 -0.028 0.000 2.737 288 T HA -0.096 4.247 4.350 -0.013 0.000 0.265 288 T C 1.958 176.648 174.700 -0.016 0.000 1.038 288 T CA 1.366 63.455 62.100 -0.018 0.000 1.144 288 T CB -0.517 68.349 68.868 -0.003 0.000 0.866 288 T HN 0.274 nan 8.240 nan 0.000 0.434 289 A N 1.888 124.706 122.820 -0.003 0.000 1.933 289 A HA -0.139 4.173 4.320 -0.013 0.000 0.218 289 A C 2.375 179.905 177.584 -0.091 0.000 1.175 289 A CA 1.368 53.427 52.037 0.038 0.000 0.628 289 A CB -0.482 18.564 19.000 0.077 0.000 0.814 289 A HN 0.404 nan 8.150 nan 0.000 0.444 290 R N -0.779 119.606 120.500 -0.192 0.000 2.081 290 R HA -0.132 4.200 4.340 -0.013 0.000 0.235 290 R C 2.248 178.463 176.300 -0.141 0.000 1.131 290 R CA 1.276 57.156 56.100 -0.367 0.000 0.960 290 R CB -0.324 29.723 30.300 -0.421 0.000 0.856 290 R HN 0.596 nan 8.270 nan 0.000 0.436 291 E N 1.613 121.772 120.200 -0.068 0.000 2.077 291 E HA -0.205 4.138 4.350 -0.013 0.000 0.193 291 E C 1.592 178.190 176.600 -0.003 0.000 0.989 291 E CA 1.495 57.890 56.400 -0.009 0.000 0.800 291 E CB 0.119 29.810 29.700 -0.014 0.000 0.746 291 E HN 0.401 nan 8.360 nan 0.000 0.452 292 E N -0.056 120.112 120.200 -0.054 0.000 2.077 292 E HA -0.139 4.204 4.350 -0.013 0.000 0.193 292 E C 2.280 178.772 176.600 -0.180 0.000 0.989 292 E CA 1.352 57.700 56.400 -0.087 0.000 0.800 292 E CB 0.016 29.657 29.700 -0.097 0.000 0.746 292 E HN 0.101 nan 8.360 nan 0.000 0.452 293 V N 2.061 121.815 119.914 -0.267 0.000 2.343 293 V HA -0.239 3.873 4.120 -0.013 0.000 0.247 293 V C 1.691 177.791 176.094 0.010 0.000 1.051 293 V CA 1.940 64.115 62.300 -0.208 0.000 1.036 293 V CB -0.453 31.337 31.823 -0.055 0.000 0.654 293 V HN 0.190 nan 8.190 nan 0.000 0.451 294 D N -0.996 119.457 120.400 0.088 0.000 2.149 294 D HA -0.208 4.424 4.640 -0.013 0.000 0.198 294 D C 1.919 178.272 176.300 0.089 0.000 0.990 294 D CA 1.477 55.549 54.000 0.119 0.000 0.839 294 D CB -0.306 40.575 40.800 0.133 0.000 0.948 294 D HN 0.563 nan 8.370 nan 0.000 0.460 295 Y N 1.408 121.685 120.300 -0.038 0.000 2.145 295 Y HA -0.146 4.396 4.550 -0.013 0.000 0.286 295 Y C 2.202 178.070 175.900 -0.053 0.000 1.145 295 Y CA 1.248 59.322 58.100 -0.043 0.000 1.148 295 Y CB -0.465 37.965 38.460 -0.050 0.000 0.981 295 Y HN -0.080 nan 8.280 nan 0.000 0.507 296 L N -0.685 120.485 121.223 -0.087 0.000 2.046 296 L HA -0.259 4.073 4.340 -0.013 0.000 0.208 296 L C 2.481 179.246 176.870 -0.173 0.000 1.077 296 L CA 1.285 56.024 54.840 -0.168 0.000 0.747 296 L CB -0.732 41.274 42.059 -0.088 0.000 0.896 296 L HN 0.280 nan 8.230 nan 0.000 0.432 297 L N -0.282 120.891 121.223 -0.083 0.000 2.046 297 L HA -0.209 4.123 4.340 -0.013 0.000 0.208 297 L C 2.902 179.703 176.870 -0.114 0.000 1.077 297 L CA 1.620 56.427 54.840 -0.055 0.000 0.747 297 L CB -0.604 41.482 42.059 0.045 0.000 0.896 297 L HN 0.414 nan 8.230 nan 0.000 0.432 298 S N -0.243 115.379 115.700 -0.129 0.000 2.423 298 S HA -0.176 4.286 4.470 -0.013 0.000 0.231 298 S C 2.014 176.492 174.600 -0.204 0.000 1.014 298 S CA 0.743 58.860 58.200 -0.139 0.000 0.965 298 S CB -0.305 62.828 63.200 -0.112 0.000 0.785 298 S HN 0.393 nan 8.310 nan 0.000 0.495 299 R N -0.275 120.044 120.500 -0.302 0.000 2.240 299 R HA 0.331 4.663 4.340 -0.013 0.000 0.203 299 R C 0.379 176.530 176.300 -0.248 0.000 1.011 299 R CA -0.103 55.818 56.100 -0.297 0.000 1.007 299 R CB -0.324 29.740 30.300 -0.392 0.000 0.911 299 R HN 0.303 nan 8.270 nan 0.000 0.468 300 L N 0.000 121.060 121.223 -0.271 0.000 2.949 300 L HA 0.000 4.332 4.340 -0.013 0.000 0.249 300 L CA 0.000 54.637 54.840 -0.338 0.000 0.813 300 L CB 0.000 41.786 42.059 -0.455 0.000 0.961 300 L HN 0.000 nan 8.230 nan 0.000 0.502