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 1woh_1_D DATA FIRST_RESID 3 DATA SEQUENCE GPAHLPYGGI PTFARAPLVQ PDGDWQADVA ALGVPFDIAL GFRPGARFAP DATA SEQUENCE RALREASLRS VPPFTGLDGK TRLQGVTFAD AGDVILPSLE PQLAHDRITE DATA SEQUENCE AARQVRGRCR VPVFLGGDHS VSYPLLRAFA DVPDLHVVQL DAHLDFTDTR DATA SEQUENCE NDTKWSNSSP FRRACEALPN LVHITTVGLR GLRFDPEAVA AARARGHTII DATA SEQUENCE PMDDVTADLA GVLAQLPRGQ NVYFSVDVDG FDPAVIPGTS SPEPDGLTYA DATA SEQUENCE QGMKILAAAA ANNTVVGLDL VELAPNLDPT GRSELLMARL VMETLCEVFD DATA SEQUENCE HVL 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 3 G C 0.000 174.851 174.900 -0.081 0.000 0.946 3 G CA 0.000 45.061 45.100 -0.065 0.000 0.502 4 P HA 0.602 nan 4.420 nan 0.000 0.268 4 P C -0.327 176.880 177.300 -0.155 0.000 1.205 4 P CA 0.095 63.129 63.100 -0.110 0.000 0.771 4 P CB 1.368 33.003 31.700 -0.107 0.000 0.858 5 A N 2.175 124.905 122.820 -0.150 0.000 2.356 5 A HA 0.479 4.801 4.320 0.004 0.000 0.323 5 A C 0.026 177.504 177.584 -0.176 0.000 1.119 5 A CA -0.745 51.190 52.037 -0.171 0.000 0.790 5 A CB 0.686 19.615 19.000 -0.119 0.000 1.273 5 A HN 0.716 nan 8.150 nan 0.000 0.452 6 H N 0.765 119.759 119.070 -0.127 0.000 2.757 6 H HA 0.201 4.760 4.556 0.004 0.000 0.370 6 H C 0.115 175.303 175.328 -0.234 0.000 1.172 6 H CA 0.239 56.186 56.048 -0.169 0.000 1.426 6 H CB 0.571 30.241 29.762 -0.154 0.000 1.438 6 H HN 0.346 nan 8.280 nan 0.000 0.612 7 L N 2.892 123.984 121.223 -0.217 0.000 2.439 7 L HA 0.125 4.467 4.340 0.004 0.000 0.259 7 L C -1.028 175.586 176.870 -0.427 0.000 1.129 7 L CA -1.751 52.827 54.840 -0.438 0.000 0.803 7 L CB 0.104 41.594 42.059 -0.948 0.000 1.161 7 L HN 0.392 nan 8.230 nan 0.000 0.462 8 P HA -0.191 nan 4.420 nan 0.000 0.216 8 P C 1.093 178.318 177.300 -0.124 0.000 1.150 8 P CA 1.679 64.685 63.100 -0.156 0.000 0.843 8 P CB -0.027 31.643 31.700 -0.050 0.000 0.787 9 Y N -2.429 117.846 120.300 -0.041 0.000 2.529 9 Y HA 0.434 4.986 4.550 0.003 0.000 0.290 9 Y C 1.021 176.870 175.900 -0.084 0.000 1.177 9 Y CA -0.607 57.461 58.100 -0.053 0.000 1.305 9 Y CB -0.852 37.585 38.460 -0.037 0.000 1.047 9 Y HN -0.253 nan 8.280 nan 0.000 0.522 10 G N -0.055 108.571 108.800 -0.290 0.000 2.400 10 G HA2 0.540 4.502 3.960 0.004 0.000 0.333 10 G HA3 0.540 4.502 3.960 0.004 0.000 0.333 10 G C -0.059 174.473 174.900 -0.613 0.000 1.143 10 G CA -0.264 44.636 45.100 -0.334 0.000 0.914 10 G HN 0.818 nan 8.290 nan 0.000 0.480 11 G N -0.150 108.181 108.800 -0.782 0.000 2.781 11 G HA2 -0.024 3.938 3.960 0.004 0.000 0.683 11 G HA3 -0.024 3.938 3.960 0.004 0.000 0.683 11 G C -0.269 174.471 174.900 -0.267 0.000 1.390 11 G CA -0.638 44.053 45.100 -0.681 0.000 0.850 11 G HN 0.811 nan 8.290 nan 0.000 0.557 12 I N 2.261 122.737 120.570 -0.157 0.000 2.533 12 I HA 0.219 4.391 4.170 0.004 0.000 0.284 12 I C -1.197 174.881 176.117 -0.066 0.000 1.109 12 I CA -1.943 59.309 61.300 -0.080 0.000 1.412 12 I CB 0.527 38.501 38.000 -0.043 0.000 1.396 12 I HN 0.362 nan 8.210 nan 0.000 0.543 13 P HA 0.134 nan 4.420 nan 0.000 0.273 13 P C -0.453 176.851 177.300 0.006 0.000 1.319 13 P CA -0.066 63.019 63.100 -0.024 0.000 0.885 13 P CB 0.027 31.723 31.700 -0.007 0.000 1.015 14 T N 0.351 114.906 114.554 0.000 0.000 2.908 14 T HA 0.432 4.785 4.350 0.004 0.000 0.290 14 T C -0.266 174.470 174.700 0.060 0.000 1.034 14 T CA -0.929 61.194 62.100 0.039 0.000 1.010 14 T CB 1.011 69.885 68.868 0.011 0.000 1.068 14 T HN 0.070 nan 8.240 nan 0.000 0.481 15 F N 2.625 122.566 119.950 -0.015 0.000 2.578 15 F HA 0.361 4.890 4.527 0.003 0.000 0.381 15 F C 1.419 177.187 175.800 -0.053 0.000 1.069 15 F CA 0.559 58.554 58.000 -0.009 0.000 1.231 15 F CB -0.382 38.637 39.000 0.032 0.000 1.086 15 F HN 1.195 nan 8.300 nan 0.000 0.564 16 A N 4.513 126.888 122.820 -0.742 0.000 2.816 16 A HA -0.340 3.982 4.320 0.004 0.000 0.270 16 A C 1.579 178.944 177.584 -0.365 0.000 1.413 16 A CA 1.327 52.982 52.037 -0.638 0.000 0.866 16 A CB -2.267 16.246 19.000 -0.813 0.000 1.032 16 A HN 1.091 nan 8.150 nan 0.000 0.642 17 R N -3.605 116.758 120.500 -0.230 0.000 3.627 17 R HA -0.202 4.140 4.340 0.004 0.000 0.281 17 R C 0.400 176.637 176.300 -0.104 0.000 1.140 17 R CA 1.178 57.196 56.100 -0.137 0.000 0.761 17 R CB -2.137 28.079 30.300 -0.140 0.000 1.181 17 R HN 2.182 nan 8.270 nan 0.000 0.472 18 A N 1.133 123.909 122.820 -0.074 0.000 2.313 18 A HA 0.535 4.857 4.320 0.004 0.000 0.261 18 A C -1.924 175.650 177.584 -0.016 0.000 1.090 18 A CA -0.957 51.072 52.037 -0.014 0.000 0.807 18 A CB 0.174 19.227 19.000 0.090 0.000 1.055 18 A HN 0.271 nan 8.150 nan 0.000 0.492 19 P HA 0.181 nan 4.420 nan 0.000 0.271 19 P C -0.719 176.533 177.300 -0.079 0.000 1.218 19 P CA -0.194 62.883 63.100 -0.038 0.000 0.780 19 P CB 0.578 32.261 31.700 -0.027 0.000 0.901 20 L N 4.826 126.003 121.223 -0.075 0.000 2.331 20 L HA 0.377 4.719 4.340 0.004 0.000 0.278 20 L C -0.124 176.652 176.870 -0.156 0.000 1.106 20 L CA -0.158 54.621 54.840 -0.102 0.000 0.824 20 L CB 0.709 42.735 42.059 -0.055 0.000 1.142 20 L HN 0.347 nan 8.230 nan 0.000 0.443 21 V N 1.965 121.726 119.914 -0.255 0.000 3.182 21 V HA 0.653 4.775 4.120 0.004 0.000 0.308 21 V C -0.992 174.967 176.094 -0.225 0.000 1.240 21 V CA -0.958 61.143 62.300 -0.331 0.000 1.063 21 V CB 2.001 33.324 31.823 -0.833 0.000 1.076 21 V HN 0.713 nan 8.190 nan 0.000 0.446 22 Q N 0.973 120.723 119.800 -0.084 0.000 2.256 22 Q HA 0.463 4.806 4.340 0.004 0.000 0.257 22 Q C -2.135 174.015 176.000 0.250 0.000 0.936 22 Q CA -2.095 53.748 55.803 0.066 0.000 0.903 22 Q CB 1.919 30.718 28.738 0.102 0.000 1.263 22 Q HN 0.550 nan 8.270 nan 0.000 0.440 23 P HA -0.189 nan 4.420 nan 0.000 0.217 23 P C 0.357 177.867 177.300 0.351 0.000 1.148 23 P CA 1.548 64.851 63.100 0.338 0.000 0.834 23 P CB 0.315 32.134 31.700 0.198 0.000 0.783 24 D N -2.144 118.403 120.400 0.246 0.000 2.463 24 D HA 0.131 4.773 4.640 0.004 0.000 0.224 24 D C 0.838 177.237 176.300 0.165 0.000 1.174 24 D CA -0.230 53.862 54.000 0.152 0.000 0.829 24 D CB -0.339 40.514 40.800 0.088 0.000 0.993 24 D HN -0.025 nan 8.370 nan 0.000 0.497 25 G N 0.161 109.157 108.800 0.327 0.000 2.580 25 G HA2 0.209 4.171 3.960 0.004 0.000 0.278 25 G HA3 0.209 4.171 3.960 0.004 0.000 0.278 25 G C -0.597 174.456 174.900 0.256 0.000 1.212 25 G CA -0.619 44.676 45.100 0.324 0.000 0.939 25 G HN 0.084 nan 8.290 nan 0.000 0.513 26 D N 0.804 121.331 120.400 0.211 0.000 2.517 26 D HA 0.279 4.921 4.640 0.004 0.000 0.220 26 D C 0.101 176.520 176.300 0.198 0.000 1.158 26 D CA -0.529 53.530 54.000 0.098 0.000 0.992 26 D CB -0.063 40.781 40.800 0.072 0.000 1.058 26 D HN 0.405 nan 8.370 nan 0.000 0.516 27 W N 1.555 122.864 121.300 0.015 0.000 2.988 27 W HA 0.582 5.244 4.660 0.003 0.000 0.355 27 W C -1.633 174.894 176.519 0.014 0.000 1.233 27 W CA -0.944 56.411 57.345 0.017 0.000 1.176 27 W CB 0.691 30.164 29.460 0.023 0.000 1.477 27 W HN 0.066 nan 8.180 nan 0.000 0.582 28 Q N 0.810 120.765 119.800 0.259 0.000 2.386 28 Q HA 0.644 4.986 4.340 0.004 0.000 0.274 28 Q C -1.260 174.919 176.000 0.299 0.000 1.011 28 Q CA -0.524 55.324 55.803 0.075 0.000 0.867 28 Q CB 2.887 31.607 28.738 -0.029 0.000 1.409 28 Q HN 0.725 nan 8.270 nan 0.000 0.395 29 A N 0.977 123.967 122.820 0.283 0.000 2.612 29 A HA 0.459 4.781 4.320 0.004 0.000 0.293 29 A C -0.599 177.051 177.584 0.110 0.000 1.075 29 A CA -0.585 51.578 52.037 0.210 0.000 0.680 29 A CB 1.202 20.361 19.000 0.265 0.000 1.279 29 A HN 0.741 nan 8.150 nan 0.000 0.411 30 D N -0.385 120.013 120.400 -0.003 0.000 2.144 30 D HA 0.026 4.669 4.640 0.004 0.000 0.200 30 D C 0.413 176.710 176.300 -0.005 0.000 0.978 30 D CA 1.857 55.860 54.000 0.006 0.000 0.833 30 D CB 0.149 40.846 40.800 -0.172 0.000 0.961 30 D HN 0.246 nan 8.370 nan 0.000 0.470 31 V N 0.312 120.070 119.914 -0.259 0.000 2.588 31 V HA 0.655 4.777 4.120 0.004 0.000 0.304 31 V C -0.489 175.584 176.094 -0.034 0.000 1.042 31 V CA -0.963 61.192 62.300 -0.241 0.000 0.877 31 V CB 1.938 33.285 31.823 -0.792 0.000 0.996 31 V HN 0.103 nan 8.190 nan 0.000 0.425 32 A N 3.435 126.296 122.820 0.069 0.000 2.353 32 A HA 0.927 5.249 4.320 0.004 0.000 0.299 32 A C -0.195 177.393 177.584 0.008 0.000 1.089 32 A CA -0.286 51.813 52.037 0.102 0.000 0.736 32 A CB 1.451 20.645 19.000 0.323 0.000 1.195 32 A HN 1.339 nan 8.150 nan 0.000 0.447 33 A N 1.671 124.493 122.820 0.003 0.000 2.310 33 A HA 0.760 5.082 4.320 0.004 0.000 0.299 33 A C -0.800 176.757 177.584 -0.046 0.000 1.147 33 A CA -0.356 51.622 52.037 -0.098 0.000 0.818 33 A CB 0.710 19.636 19.000 -0.123 0.000 1.096 33 A HN 1.722 nan 8.150 nan 0.000 0.495 34 L N 1.918 123.126 121.223 -0.025 0.000 2.470 34 L HA 0.708 5.050 4.340 0.004 0.000 0.268 34 L C 0.155 177.110 176.870 0.142 0.000 0.964 34 L CA 0.117 55.027 54.840 0.117 0.000 0.839 34 L CB 1.842 44.076 42.059 0.293 0.000 1.276 34 L HN 0.822 nan 8.230 nan 0.000 0.403 35 G N 3.232 112.095 108.800 0.105 0.000 2.389 35 G HA2 0.582 4.544 3.960 0.004 0.000 0.317 35 G HA3 0.582 4.544 3.960 0.004 0.000 0.317 35 G C -1.247 173.719 174.900 0.110 0.000 1.137 35 G CA -0.468 44.691 45.100 0.098 0.000 0.870 35 G HN 0.520 nan 8.290 nan 0.000 0.496 36 V N 3.257 123.235 119.914 0.107 0.000 2.467 36 V HA 0.242 4.364 4.120 0.004 0.000 0.260 36 V C -2.036 174.131 176.094 0.121 0.000 0.963 36 V CA -1.143 61.216 62.300 0.099 0.000 0.856 36 V CB 1.731 33.595 31.823 0.068 0.000 1.087 36 V HN 0.720 nan 8.190 nan 0.000 0.467 37 P HA 0.078 nan 4.420 nan 0.000 0.231 37 P C -0.592 176.763 177.300 0.092 0.000 1.756 37 P CA 0.247 63.389 63.100 0.070 0.000 0.990 37 P CB -0.352 31.375 31.700 0.044 0.000 1.973 38 F N 3.185 123.115 119.950 -0.035 0.000 2.460 38 F HA 0.334 4.862 4.527 0.002 0.000 0.341 38 F C -0.007 175.775 175.800 -0.030 0.000 1.130 38 F CA -0.664 57.317 58.000 -0.031 0.000 0.962 38 F CB 1.682 40.681 39.000 -0.003 0.000 1.171 38 F HN -0.086 nan 8.300 nan 0.000 0.436 39 D N 4.731 124.894 120.400 -0.396 0.000 2.594 39 D HA 0.016 4.658 4.640 0.004 0.000 0.256 39 D C 0.917 177.015 176.300 -0.338 0.000 1.393 39 D CA 0.102 53.956 54.000 -0.243 0.000 0.797 39 D CB -0.970 39.731 40.800 -0.165 0.000 1.110 39 D HN 0.556 nan 8.370 nan 0.000 0.495 40 I N -3.225 116.943 120.570 -0.669 0.000 3.564 40 I HA 0.394 4.566 4.170 0.004 0.000 0.294 40 I C 1.572 177.584 176.117 -0.175 0.000 1.289 40 I CA 0.275 61.331 61.300 -0.406 0.000 1.325 40 I CB 0.144 37.878 38.000 -0.444 0.000 1.039 40 I HN 0.031 nan 8.210 nan 0.000 0.474 41 A N 1.634 124.425 122.820 -0.048 0.000 2.220 41 A HA 0.358 4.681 4.320 0.004 0.000 0.211 41 A C 1.108 178.769 177.584 0.128 0.000 1.176 41 A CA -0.175 51.967 52.037 0.175 0.000 0.834 41 A CB -0.393 18.869 19.000 0.436 0.000 0.868 41 A HN 0.512 nan 8.150 nan 0.000 0.488 42 L N -3.321 117.953 121.223 0.085 0.000 2.464 42 L HA 0.683 5.025 4.340 0.004 0.000 0.264 42 L C 0.975 177.894 176.870 0.081 0.000 1.199 42 L CA 0.638 55.532 54.840 0.090 0.000 0.818 42 L CB 0.182 42.292 42.059 0.085 0.000 1.102 42 L HN -0.031 nan 8.230 nan 0.000 0.473 43 G N -0.459 108.399 108.800 0.097 0.000 3.233 43 G HA2 0.171 4.133 3.960 0.004 0.000 0.234 43 G HA3 0.171 4.133 3.960 0.004 0.000 0.234 43 G C 0.356 175.370 174.900 0.190 0.000 1.137 43 G CA 0.146 45.304 45.100 0.097 0.000 0.763 43 G HN 0.708 nan 8.290 nan 0.000 0.549 44 F N -0.208 119.743 119.950 0.001 0.000 1.981 44 F HA 0.487 5.017 4.527 0.004 0.000 0.215 44 F C -0.003 175.802 175.800 0.010 0.000 1.260 44 F CA -0.993 57.010 58.000 0.005 0.000 1.284 44 F CB 0.686 39.692 39.000 0.009 0.000 1.898 44 F HN -0.266 nan 8.300 nan 0.000 0.175 45 R N 2.470 122.799 120.500 -0.284 0.000 2.215 45 R HA 0.326 4.668 4.340 0.004 0.000 0.336 45 R C -2.552 173.664 176.300 -0.140 0.000 0.996 45 R CA -1.827 54.048 56.100 -0.374 0.000 0.847 45 R CB 0.927 30.846 30.300 -0.635 0.000 1.127 45 R HN 0.143 nan 8.270 nan 0.000 0.465 46 P HA 0.135 nan 4.420 nan 0.000 0.274 46 P C 0.375 177.646 177.300 -0.048 0.000 1.256 46 P CA 0.067 63.124 63.100 -0.073 0.000 0.795 46 P CB 1.133 32.784 31.700 -0.082 0.000 1.038 47 G N -1.135 107.616 108.800 -0.083 0.000 3.033 47 G HA2 -0.101 3.861 3.960 0.004 0.000 0.208 47 G HA3 -0.101 3.861 3.960 0.004 0.000 0.208 47 G C 1.107 175.983 174.900 -0.040 0.000 1.006 47 G CA 0.472 45.575 45.100 0.005 0.000 0.808 47 G HN 0.632 nan 8.290 nan 0.000 0.499 48 A N 1.551 124.337 122.820 -0.056 0.000 2.131 48 A HA 0.040 4.362 4.320 0.004 0.000 0.220 48 A C 2.221 179.760 177.584 -0.075 0.000 1.158 48 A CA 2.072 54.100 52.037 -0.016 0.000 0.665 48 A CB -0.562 18.448 19.000 0.017 0.000 0.795 48 A HN 0.730 nan 8.150 nan 0.000 0.460 49 R N -1.500 118.840 120.500 -0.267 0.000 2.237 49 R HA -0.059 4.283 4.340 0.004 0.000 0.219 49 R C 0.638 176.786 176.300 -0.252 0.000 1.080 49 R CA 1.369 57.283 56.100 -0.311 0.000 0.995 49 R CB -0.573 29.432 30.300 -0.492 0.000 0.875 49 R HN 0.446 nan 8.270 nan 0.000 0.462 50 F N 1.020 120.985 119.950 0.026 0.000 2.776 50 F HA 0.388 4.916 4.527 0.002 0.000 0.300 50 F C 2.410 178.232 175.800 0.037 0.000 1.116 50 F CA -0.236 57.780 58.000 0.027 0.000 1.375 50 F CB -0.075 38.934 39.000 0.016 0.000 1.109 50 F HN 0.072 nan 8.300 nan 0.000 0.585 51 A N 1.115 124.038 122.820 0.172 0.000 1.877 51 A HA -0.097 4.225 4.320 0.004 0.000 0.216 51 A C -0.091 177.567 177.584 0.123 0.000 1.186 51 A CA 1.493 53.610 52.037 0.134 0.000 0.620 51 A CB -1.828 17.231 19.000 0.098 0.000 0.822 51 A HN 0.192 nan 8.150 nan 0.000 0.443 52 P HA -0.197 nan 4.420 nan 0.000 0.215 52 P C 1.774 179.147 177.300 0.120 0.000 1.157 52 P CA 1.689 64.850 63.100 0.101 0.000 0.874 52 P CB -0.112 31.642 31.700 0.090 0.000 0.790 53 R N -0.385 120.192 120.500 0.128 0.000 2.081 53 R HA -0.095 4.247 4.340 0.004 0.000 0.235 53 R C 2.135 178.500 176.300 0.109 0.000 1.131 53 R CA 1.659 57.829 56.100 0.117 0.000 0.960 53 R CB -0.880 29.493 30.300 0.123 0.000 0.856 53 R HN 0.060 nan 8.270 nan 0.000 0.436 54 A N 0.799 123.689 122.820 0.117 0.000 1.902 54 A HA -0.125 4.197 4.320 0.004 0.000 0.217 54 A C 2.149 179.796 177.584 0.105 0.000 1.181 54 A CA 1.180 53.274 52.037 0.095 0.000 0.623 54 A CB -0.490 18.569 19.000 0.098 0.000 0.818 54 A HN 0.344 nan 8.150 nan 0.000 0.443 55 L N -1.133 120.173 121.223 0.139 0.000 2.093 55 L HA -0.167 4.175 4.340 0.004 0.000 0.208 55 L C 2.876 179.900 176.870 0.256 0.000 1.085 55 L CA 1.269 56.227 54.840 0.196 0.000 0.755 55 L CB -0.426 41.758 42.059 0.209 0.000 0.904 55 L HN 0.351 nan 8.230 nan 0.000 0.435 56 R N 0.072 120.719 120.500 0.244 0.000 2.070 56 R HA -0.179 4.163 4.340 0.004 0.000 0.233 56 R C 2.189 178.535 176.300 0.077 0.000 1.137 56 R CA 1.625 57.860 56.100 0.225 0.000 0.945 56 R CB -0.364 30.040 30.300 0.172 0.000 0.845 56 R HN 0.429 nan 8.270 nan 0.000 0.430 57 E N 0.477 120.713 120.200 0.062 0.000 2.085 57 E HA -0.190 4.162 4.350 0.004 0.000 0.194 57 E C 1.988 178.590 176.600 0.003 0.000 0.994 57 E CA 1.299 57.711 56.400 0.020 0.000 0.801 57 E CB -0.123 29.592 29.700 0.025 0.000 0.743 57 E HN 0.376 nan 8.360 nan 0.000 0.453 58 A N 1.247 124.082 122.820 0.024 0.000 2.015 58 A HA -0.142 4.180 4.320 0.004 0.000 0.219 58 A C 2.239 179.802 177.584 -0.035 0.000 1.163 58 A CA 1.469 53.510 52.037 0.007 0.000 0.646 58 A CB -0.462 18.558 19.000 0.034 0.000 0.806 58 A HN 0.307 nan 8.150 nan 0.000 0.448 59 S N -0.038 115.617 115.700 -0.075 0.000 2.507 59 S HA 0.017 4.489 4.470 0.004 0.000 0.235 59 S C 1.551 176.020 174.600 -0.219 0.000 0.988 59 S CA 0.927 58.985 58.200 -0.237 0.000 0.944 59 S CB -0.644 62.181 63.200 -0.625 0.000 0.762 59 S HN 0.482 nan 8.310 nan 0.000 0.526 60 L N 0.204 121.341 121.223 -0.143 0.000 2.465 60 L HA 0.143 4.485 4.340 0.004 0.000 0.224 60 L C 2.678 179.488 176.870 -0.100 0.000 1.145 60 L CA 0.462 55.224 54.840 -0.130 0.000 0.834 60 L CB -0.366 41.632 42.059 -0.102 0.000 0.944 60 L HN 0.240 nan 8.230 nan 0.000 0.451 61 R N -0.571 119.884 120.500 -0.075 0.000 2.297 61 R HA 0.142 4.484 4.340 0.004 0.000 0.197 61 R C 0.375 176.667 176.300 -0.014 0.000 0.943 61 R CA 0.243 56.317 56.100 -0.043 0.000 1.038 61 R CB 0.398 30.679 30.300 -0.033 0.000 0.957 61 R HN 0.112 nan 8.270 nan 0.000 0.484 62 S N 0.678 116.367 115.700 -0.019 0.000 2.300 62 S HA 0.225 4.697 4.470 0.004 0.000 0.172 62 S C -0.402 174.256 174.600 0.095 0.000 1.484 62 S CA -0.462 57.816 58.200 0.130 0.000 1.265 62 S CB 1.407 64.643 63.200 0.061 0.000 1.313 62 S HN -0.174 nan 8.310 nan 0.000 0.387 63 V N 4.853 124.703 119.914 -0.107 0.000 2.461 63 V HA 0.332 4.454 4.120 0.004 0.000 0.275 63 V C -1.683 173.997 176.094 -0.690 0.000 1.047 63 V CA -1.734 60.365 62.300 -0.334 0.000 0.955 63 V CB 0.607 32.261 31.823 -0.282 0.000 0.988 63 V HN 0.401 nan 8.190 nan 0.000 0.471 64 P HA 0.338 nan 4.420 nan 0.000 0.274 64 P C -2.516 174.395 177.300 -0.648 0.000 1.246 64 P CA -1.186 61.244 63.100 -1.117 0.000 0.795 64 P CB 0.357 31.671 31.700 -0.643 0.000 1.006 65 P HA 0.381 nan 4.420 nan 0.000 0.282 65 P C -1.115 175.725 177.300 -0.767 0.000 1.287 65 P CA -0.213 62.579 63.100 -0.513 0.000 0.792 65 P CB 0.557 32.151 31.700 -0.176 0.000 1.163 66 F N -1.593 118.349 119.950 -0.014 0.000 2.529 66 F HA 0.339 4.868 4.527 0.003 0.000 0.320 66 F C 0.325 176.125 175.800 0.001 0.000 1.118 66 F CA -0.471 57.522 58.000 -0.012 0.000 0.915 66 F CB 1.880 40.877 39.000 -0.004 0.000 1.161 66 F HN -0.027 nan 8.300 nan 0.000 0.445 67 T N 2.333 116.976 114.554 0.148 0.000 2.788 67 T HA 0.514 4.866 4.350 0.004 0.000 0.296 67 T C 0.541 175.294 174.700 0.088 0.000 1.009 67 T CA -0.750 61.404 62.100 0.091 0.000 0.949 67 T CB 1.096 69.989 68.868 0.041 0.000 0.946 67 T HN 0.845 nan 8.240 nan 0.000 0.453 68 G N 1.257 110.106 108.800 0.081 0.000 2.611 68 G HA2 0.349 4.311 3.960 0.004 0.000 0.273 68 G HA3 0.349 4.311 3.960 0.004 0.000 0.273 68 G C 1.039 175.963 174.900 0.040 0.000 1.305 68 G CA -0.591 44.544 45.100 0.059 0.000 1.010 68 G HN 0.646 nan 8.290 nan 0.000 0.509 69 L N -0.358 120.883 121.223 0.030 0.000 2.265 69 L HA 0.018 4.360 4.340 0.004 0.000 0.215 69 L C 1.877 178.759 176.870 0.022 0.000 1.117 69 L CA 2.137 56.990 54.840 0.022 0.000 0.782 69 L CB -0.465 41.604 42.059 0.017 0.000 0.914 69 L HN 0.646 nan 8.230 nan 0.000 0.441 70 D N -2.132 118.284 120.400 0.026 0.000 2.325 70 D HA 0.211 4.853 4.640 0.004 0.000 0.225 70 D C 1.628 177.943 176.300 0.025 0.000 1.096 70 D CA 0.522 54.536 54.000 0.024 0.000 0.844 70 D CB -0.280 40.536 40.800 0.027 0.000 0.925 70 D HN 0.264 nan 8.370 nan 0.000 0.513 71 G N 0.260 109.075 108.800 0.026 0.000 2.270 71 G HA2 -0.395 3.567 3.960 0.004 0.000 0.268 71 G HA3 -0.395 3.567 3.960 0.004 0.000 0.268 71 G C 0.299 175.217 174.900 0.029 0.000 0.982 71 G CA 0.471 45.586 45.100 0.024 0.000 0.628 71 G HN 0.481 nan 8.290 nan 0.000 0.544 72 K N 1.195 121.616 120.400 0.036 0.000 2.350 72 K HA 0.449 4.771 4.320 0.004 0.000 0.279 72 K C -0.131 176.503 176.600 0.056 0.000 1.027 72 K CA 0.392 56.704 56.287 0.041 0.000 0.969 72 K CB 0.712 33.238 32.500 0.043 0.000 0.954 72 K HN 0.126 nan 8.250 nan 0.000 0.474 73 T N 3.508 118.096 114.554 0.056 0.000 2.779 73 T HA 0.327 4.679 4.350 0.004 0.000 0.280 73 T C -0.152 174.603 174.700 0.092 0.000 0.987 73 T CA -0.776 61.366 62.100 0.070 0.000 0.966 73 T CB 0.947 69.839 68.868 0.040 0.000 0.933 73 T HN 0.389 nan 8.240 nan 0.000 0.442 74 R N 1.803 122.389 120.500 0.143 0.000 2.787 74 R HA 0.620 4.962 4.340 0.004 0.000 0.271 74 R C 0.331 176.746 176.300 0.192 0.000 0.993 74 R CA -0.937 55.267 56.100 0.174 0.000 0.993 74 R CB 1.067 31.492 30.300 0.209 0.000 1.155 74 R HN 0.620 nan 8.270 nan 0.000 0.486 75 L N -0.016 121.312 121.223 0.174 0.000 4.696 75 L HA -0.260 4.082 4.340 0.004 0.000 0.425 75 L C -0.027 176.878 176.870 0.058 0.000 1.115 75 L CA 0.290 55.206 54.840 0.127 0.000 0.996 75 L CB -1.214 40.991 42.059 0.244 0.000 2.077 75 L HN 0.630 nan 8.230 nan 0.000 0.792 76 Q N 1.210 121.040 119.800 0.050 0.000 2.262 76 Q HA 0.395 4.737 4.340 0.004 0.000 0.272 76 Q C 1.269 177.279 176.000 0.015 0.000 1.076 76 Q CA 1.503 57.318 55.803 0.019 0.000 0.905 76 Q CB 0.667 29.418 28.738 0.023 0.000 1.182 76 Q HN 0.381 nan 8.270 nan 0.000 0.390 77 G N 2.462 111.265 108.800 0.004 0.000 2.195 77 G HA2 -0.231 3.731 3.960 0.004 0.000 0.246 77 G HA3 -0.231 3.731 3.960 0.004 0.000 0.246 77 G C -0.178 174.717 174.900 -0.008 0.000 0.984 77 G CA -0.036 45.068 45.100 0.005 0.000 0.633 77 G HN 0.658 nan 8.290 nan 0.000 0.525 78 V N 2.897 122.789 119.914 -0.036 0.000 2.508 78 V HA 0.509 4.631 4.120 0.004 0.000 0.281 78 V C 1.166 177.230 176.094 -0.050 0.000 1.041 78 V CA 0.522 62.726 62.300 -0.161 0.000 1.016 78 V CB 1.038 32.612 31.823 -0.416 0.000 0.984 78 V HN 0.720 nan 8.190 nan 0.000 0.478 79 T N 2.955 117.450 114.554 -0.098 0.000 2.882 79 T HA 0.699 5.051 4.350 0.004 0.000 0.287 79 T C -0.761 173.901 174.700 -0.063 0.000 0.992 79 T CA -0.390 61.726 62.100 0.027 0.000 1.076 79 T CB 0.781 69.673 68.868 0.040 0.000 0.961 79 T HN 0.187 nan 8.240 nan 0.000 0.490 80 F N 0.739 120.681 119.950 -0.013 0.000 2.556 80 F HA 0.804 5.332 4.527 0.003 0.000 0.327 80 F C 0.376 176.174 175.800 -0.003 0.000 1.059 80 F CA -0.947 57.062 58.000 0.014 0.000 0.953 80 F CB 2.164 41.172 39.000 0.014 0.000 1.227 80 F HN 1.014 nan 8.300 nan 0.000 0.478 81 A N 0.885 123.799 122.820 0.157 0.000 2.549 81 A HA 0.565 4.887 4.320 0.004 0.000 0.297 81 A C -2.063 175.466 177.584 -0.092 0.000 1.061 81 A CA -0.593 51.393 52.037 -0.085 0.000 0.690 81 A CB 1.689 20.459 19.000 -0.382 0.000 1.287 81 A HN 0.605 nan 8.150 nan 0.000 0.402 82 D N 1.889 122.198 120.400 -0.152 0.000 2.453 82 D HA 0.524 5.167 4.640 0.004 0.000 0.238 82 D C 0.523 176.711 176.300 -0.186 0.000 1.088 82 D CA 0.218 54.170 54.000 -0.080 0.000 0.854 82 D CB 1.732 42.540 40.800 0.013 0.000 1.076 82 D HN 0.588 nan 8.370 nan 0.000 0.533 83 A N 2.927 125.645 122.820 -0.170 0.000 2.327 83 A HA 0.521 4.843 4.320 0.004 0.000 0.228 83 A C 1.269 178.837 177.584 -0.026 0.000 1.275 83 A CA 0.644 52.599 52.037 -0.137 0.000 0.875 83 A CB -0.686 18.303 19.000 -0.019 0.000 0.925 83 A HN 0.876 nan 8.150 nan 0.000 0.493 84 G N -0.257 108.534 108.800 -0.015 0.000 2.562 84 G HA2 -0.174 3.788 3.960 0.004 0.000 0.250 84 G HA3 -0.174 3.788 3.960 0.004 0.000 0.250 84 G C -0.801 174.128 174.900 0.048 0.000 1.269 84 G CA 0.123 45.235 45.100 0.019 0.000 0.919 84 G HN 0.432 nan 8.290 nan 0.000 0.574 85 D N -0.736 119.697 120.400 0.054 0.000 2.350 85 D HA 0.560 5.202 4.640 0.004 0.000 0.238 85 D C 0.418 176.757 176.300 0.066 0.000 0.989 85 D CA -0.410 53.630 54.000 0.068 0.000 0.921 85 D CB 1.776 42.615 40.800 0.066 0.000 1.297 85 D HN 0.440 nan 8.370 nan 0.000 0.490 86 V N 1.493 121.449 119.914 0.070 0.000 2.655 86 V HA 0.068 4.190 4.120 0.004 0.000 0.300 86 V C 0.715 176.837 176.094 0.048 0.000 1.044 86 V CA -0.166 62.166 62.300 0.054 0.000 1.095 86 V CB 0.376 32.222 31.823 0.037 0.000 0.952 86 V HN 0.357 nan 8.190 nan 0.000 0.485 87 I N 6.350 126.943 120.570 0.038 0.000 2.347 87 I HA 0.208 4.380 4.170 0.004 0.000 0.294 87 I C -0.081 176.056 176.117 0.032 0.000 1.090 87 I CA 0.208 61.529 61.300 0.035 0.000 1.314 87 I CB 0.064 38.080 38.000 0.028 0.000 1.423 87 I HN 0.391 nan 8.210 nan 0.000 0.503 88 L N 8.648 129.899 121.223 0.046 0.000 2.325 88 L HA 0.548 4.890 4.340 0.004 0.000 0.279 88 L C -1.725 175.172 176.870 0.045 0.000 1.054 88 L CA -1.636 53.240 54.840 0.060 0.000 0.804 88 L CB 0.728 42.858 42.059 0.119 0.000 1.200 88 L HN 0.432 nan 8.230 nan 0.000 0.436 89 P HA 0.274 nan 4.420 nan 0.000 0.284 89 P C -0.873 176.441 177.300 0.023 0.000 1.292 89 P CA -0.570 62.542 63.100 0.021 0.000 0.800 89 P CB 1.121 32.825 31.700 0.007 0.000 1.188 90 S N -0.547 115.157 115.700 0.006 0.000 2.562 90 S HA 0.383 4.855 4.470 0.004 0.000 0.275 90 S C 0.723 175.319 174.600 -0.007 0.000 1.281 90 S CA -0.465 57.730 58.200 -0.009 0.000 1.045 90 S CB -0.313 62.880 63.200 -0.013 0.000 0.962 90 S HN 0.510 nan 8.310 nan 0.000 0.503 91 L N 1.039 122.250 121.223 -0.020 0.000 6.780 91 L HA -0.292 4.050 4.340 0.004 0.000 0.053 91 L C 0.140 177.019 176.870 0.015 0.000 1.778 91 L CA 0.647 55.482 54.840 -0.008 0.000 1.657 91 L CB -0.860 41.195 42.059 -0.007 0.000 2.738 91 L HN 0.646 nan 8.230 nan 0.000 1.065 92 E N -0.868 119.330 120.200 -0.003 0.000 2.183 92 E HA -0.212 4.140 4.350 0.004 0.000 0.196 92 E C -1.607 174.937 176.600 -0.093 0.000 1.364 92 E CA 0.884 57.261 56.400 -0.037 0.000 0.700 92 E CB -1.319 28.360 29.700 -0.035 0.000 1.106 92 E HN 0.560 nan 8.360 nan 0.000 0.347 93 P HA -0.253 nan 4.420 nan 0.000 0.216 93 P C 1.572 178.329 177.300 -0.904 0.000 1.150 93 P CA 1.432 64.321 63.100 -0.351 0.000 0.843 93 P CB 0.230 31.797 31.700 -0.221 0.000 0.787 94 Q N -0.699 118.715 119.800 -0.642 0.000 2.050 94 Q HA -0.152 4.190 4.340 0.004 0.000 0.202 94 Q C 2.248 178.022 176.000 -0.376 0.000 0.980 94 Q CA 1.039 56.489 55.803 -0.589 0.000 0.840 94 Q CB -0.530 28.041 28.738 -0.279 0.000 0.898 94 Q HN 0.083 nan 8.270 nan 0.000 0.424 95 L N 0.411 121.489 121.223 -0.243 0.000 2.056 95 L HA -0.048 4.294 4.340 0.004 0.000 0.207 95 L C 2.114 178.890 176.870 -0.156 0.000 1.078 95 L CA 2.167 56.916 54.840 -0.151 0.000 0.749 95 L CB -0.898 41.106 42.059 -0.091 0.000 0.901 95 L HN 0.212 nan 8.230 nan 0.000 0.433 96 A N -1.104 121.603 122.820 -0.188 0.000 1.902 96 A HA -0.262 4.060 4.320 0.004 0.000 0.217 96 A C 2.160 179.630 177.584 -0.191 0.000 1.181 96 A CA 1.923 53.871 52.037 -0.148 0.000 0.623 96 A CB -1.165 17.788 19.000 -0.080 0.000 0.818 96 A HN 0.737 nan 8.150 nan 0.000 0.443 97 H N -0.633 118.212 119.070 -0.375 0.000 2.352 97 H HA -0.132 4.427 4.556 0.005 0.000 0.299 97 H C 1.532 176.650 175.328 -0.350 0.000 1.097 97 H CA 0.908 56.685 56.048 -0.452 0.000 1.311 97 H CB 0.019 29.444 29.762 -0.562 0.000 1.377 97 H HN 0.435 nan 8.280 nan 0.000 0.504 98 D N 0.220 120.535 120.400 -0.142 0.000 2.144 98 D HA -0.096 4.546 4.640 0.004 0.000 0.200 98 D C 2.249 178.484 176.300 -0.109 0.000 0.978 98 D CA 0.607 54.529 54.000 -0.130 0.000 0.833 98 D CB -0.045 40.691 40.800 -0.107 0.000 0.961 98 D HN 0.248 nan 8.370 nan 0.000 0.470 99 R N 0.402 120.844 120.500 -0.096 0.000 2.081 99 R HA -0.010 4.332 4.340 0.004 0.000 0.235 99 R C 2.529 178.786 176.300 -0.073 0.000 1.131 99 R CA 0.400 56.461 56.100 -0.065 0.000 0.960 99 R CB -0.636 29.636 30.300 -0.046 0.000 0.856 99 R HN 0.324 nan 8.270 nan 0.000 0.436 100 I N 0.324 120.825 120.570 -0.116 0.000 2.179 100 I HA -0.239 3.933 4.170 0.004 0.000 0.242 100 I C 2.111 178.134 176.117 -0.157 0.000 1.088 100 I CA 1.481 62.696 61.300 -0.142 0.000 1.357 100 I CB -0.510 37.358 38.000 -0.220 0.000 1.051 100 I HN 0.120 nan 8.210 nan 0.000 0.409 101 T N -0.208 114.236 114.554 -0.183 0.000 2.746 101 T HA -0.204 4.148 4.350 0.004 0.000 0.267 101 T C 1.783 176.422 174.700 -0.100 0.000 1.039 101 T CA 1.613 63.611 62.100 -0.170 0.000 1.142 101 T CB -0.211 68.540 68.868 -0.194 0.000 0.866 101 T HN 0.290 nan 8.240 nan 0.000 0.444 102 E N 1.870 122.023 120.200 -0.077 0.000 2.051 102 E HA -0.019 4.333 4.350 0.004 0.000 0.192 102 E C 2.221 178.816 176.600 -0.007 0.000 0.991 102 E CA 1.518 57.893 56.400 -0.042 0.000 0.799 102 E CB -0.678 29.002 29.700 -0.034 0.000 0.748 102 E HN 0.408 nan 8.360 nan 0.000 0.449 103 A N 0.900 123.724 122.820 0.007 0.000 1.902 103 A HA 0.002 4.324 4.320 0.004 0.000 0.217 103 A C 2.471 180.123 177.584 0.113 0.000 1.181 103 A CA 2.142 54.218 52.037 0.064 0.000 0.623 103 A CB -1.066 17.975 19.000 0.069 0.000 0.818 103 A HN 0.402 nan 8.150 nan 0.000 0.443 104 A N -0.162 122.701 122.820 0.071 0.000 1.902 104 A HA -0.187 4.135 4.320 0.004 0.000 0.217 104 A C 2.247 179.898 177.584 0.111 0.000 1.181 104 A CA 1.610 53.735 52.037 0.147 0.000 0.623 104 A CB -0.490 18.455 19.000 -0.092 0.000 0.818 104 A HN 0.551 nan 8.150 nan 0.000 0.443 105 R N -0.569 119.932 120.500 0.002 0.000 2.083 105 R HA -0.182 4.160 4.340 0.004 0.000 0.237 105 R C 2.543 178.832 176.300 -0.019 0.000 1.137 105 R CA 1.881 57.952 56.100 -0.049 0.000 0.951 105 R CB -0.382 29.881 30.300 -0.060 0.000 0.851 105 R HN 0.730 nan 8.270 nan 0.000 0.434 106 Q N -0.069 119.745 119.800 0.024 0.000 2.050 106 Q HA -0.129 4.213 4.340 0.004 0.000 0.202 106 Q C 2.232 178.267 176.000 0.058 0.000 0.980 106 Q CA 1.591 57.413 55.803 0.031 0.000 0.840 106 Q CB -0.146 28.636 28.738 0.073 0.000 0.898 106 Q HN 0.160 nan 8.270 nan 0.000 0.424 107 V N 1.072 121.090 119.914 0.174 0.000 2.407 107 V HA -0.240 3.882 4.120 0.004 0.000 0.248 107 V C 2.334 178.508 176.094 0.134 0.000 1.055 107 V CA 1.565 64.028 62.300 0.271 0.000 1.049 107 V CB -0.570 31.460 31.823 0.344 0.000 0.662 107 V HN 0.308 nan 8.190 nan 0.000 0.455 108 R N 0.277 120.829 120.500 0.087 0.000 2.091 108 R HA -0.135 4.207 4.340 0.004 0.000 0.238 108 R C 2.263 178.521 176.300 -0.069 0.000 1.136 108 R CA 1.648 57.746 56.100 -0.003 0.000 0.959 108 R CB -0.824 29.395 30.300 -0.135 0.000 0.856 108 R HN 0.581 nan 8.270 nan 0.000 0.437 109 G N -0.288 108.450 108.800 -0.103 0.000 2.848 109 G HA2 -0.148 3.815 3.960 0.004 0.000 0.208 109 G HA3 -0.148 3.815 3.960 0.004 0.000 0.208 109 G C 1.248 176.016 174.900 -0.220 0.000 1.152 109 G CA -0.084 44.932 45.100 -0.140 0.000 0.789 109 G HN 0.284 nan 8.290 nan 0.000 0.531 110 R N -0.879 119.428 120.500 -0.321 0.000 2.437 110 R HA 0.267 4.609 4.340 0.004 0.000 0.257 110 R C 0.330 176.390 176.300 -0.400 0.000 0.927 110 R CA 0.181 55.911 56.100 -0.616 0.000 1.078 110 R CB 0.288 29.700 30.300 -1.480 0.000 1.161 110 R HN 0.464 nan 8.270 nan 0.000 0.529 111 C N -2.775 116.453 119.300 -0.119 0.000 3.285 111 C HA 0.523 4.985 4.460 0.004 0.000 0.320 111 C C 1.152 176.165 174.990 0.039 0.000 1.411 111 C CA -1.113 57.931 59.018 0.044 0.000 1.429 111 C CB 2.318 30.169 27.740 0.186 0.000 1.812 111 C HN 0.288 nan 8.230 nan 0.000 0.454 112 R N 0.345 120.895 120.500 0.083 0.000 2.064 112 R HA 0.365 4.707 4.340 0.004 0.000 0.221 112 R C -0.182 176.163 176.300 0.075 0.000 1.136 112 R CA 1.216 57.360 56.100 0.074 0.000 0.980 112 R CB -0.020 30.348 30.300 0.114 0.000 0.876 112 R HN 0.705 nan 8.270 nan 0.000 0.437 113 V N 4.105 124.095 119.914 0.126 0.000 2.349 113 V HA 0.394 4.516 4.120 0.004 0.000 0.284 113 V C -2.450 173.677 176.094 0.055 0.000 1.014 113 V CA -1.917 60.443 62.300 0.100 0.000 0.826 113 V CB 1.509 33.417 31.823 0.141 0.000 1.009 113 V HN 0.280 nan 8.190 nan 0.000 0.431 114 P HA 0.364 nan 4.420 nan 0.000 0.290 114 P C -0.905 176.121 177.300 -0.457 0.000 1.276 114 P CA -0.314 62.652 63.100 -0.224 0.000 0.808 114 P CB 2.195 33.754 31.700 -0.235 0.000 0.966 115 V N 4.831 124.454 119.914 -0.485 0.000 2.378 115 V HA 0.336 4.458 4.120 0.004 0.000 0.288 115 V C -0.126 175.670 176.094 -0.496 0.000 1.016 115 V CA -0.392 61.655 62.300 -0.423 0.000 0.840 115 V CB 0.385 32.059 31.823 -0.248 0.000 0.994 115 V HN 0.367 nan 8.190 nan 0.000 0.431 116 F N 5.208 125.155 119.950 -0.005 0.000 2.415 116 F HA 0.590 5.119 4.527 0.003 0.000 0.348 116 F C 0.141 175.923 175.800 -0.031 0.000 1.119 116 F CA -0.720 57.287 58.000 0.012 0.000 1.069 116 F CB 1.232 40.288 39.000 0.093 0.000 1.124 116 F HN 0.205 nan 8.300 nan 0.000 0.472 117 L N 3.894 125.192 121.223 0.125 0.000 2.280 117 L HA 0.559 4.901 4.340 0.004 0.000 0.287 117 L C 0.610 177.538 176.870 0.097 0.000 1.023 117 L CA -0.599 54.274 54.840 0.055 0.000 0.819 117 L CB 0.960 43.007 42.059 -0.020 0.000 1.212 117 L HN 0.774 nan 8.230 nan 0.000 0.420 118 G N 1.378 110.233 108.800 0.092 0.000 2.557 118 G HA2 0.639 4.601 3.960 0.004 0.000 0.292 118 G HA3 0.639 4.601 3.960 0.004 0.000 0.292 118 G C 0.061 175.011 174.900 0.084 0.000 1.237 118 G CA -0.022 45.134 45.100 0.093 0.000 0.978 118 G HN 0.930 nan 8.290 nan 0.000 0.498 119 G N -0.554 108.296 108.800 0.084 0.000 2.719 119 G HA2 0.278 4.240 3.960 0.004 0.000 0.686 119 G HA3 0.278 4.240 3.960 0.004 0.000 0.686 119 G C -0.329 174.647 174.900 0.127 0.000 1.201 119 G CA 0.192 45.367 45.100 0.126 0.000 0.768 119 G HN 1.257 nan 8.290 nan 0.000 0.629 120 D N -0.609 119.900 120.400 0.181 0.000 2.384 120 D HA 0.286 4.928 4.640 0.004 0.000 0.244 120 D C 1.234 177.656 176.300 0.203 0.000 1.251 120 D CA 0.041 54.147 54.000 0.176 0.000 0.961 120 D CB 0.377 41.290 40.800 0.187 0.000 1.116 120 D HN 0.632 nan 8.370 nan 0.000 0.484 121 H N -1.493 117.647 119.070 0.116 0.000 2.521 121 H HA -0.099 4.459 4.556 0.003 0.000 0.286 121 H C 1.805 177.136 175.328 0.005 0.000 1.034 121 H CA 0.872 56.964 56.048 0.073 0.000 1.278 121 H CB 0.316 30.131 29.762 0.089 0.000 1.386 121 H HN 0.465 nan 8.280 nan 0.000 0.567 122 S N 0.090 115.910 115.700 0.200 0.000 2.442 122 S HA -0.147 4.325 4.470 0.004 0.000 0.236 122 S C 2.245 176.822 174.600 -0.040 0.000 1.007 122 S CA 1.013 59.269 58.200 0.093 0.000 0.965 122 S CB -0.843 62.486 63.200 0.215 0.000 0.773 122 S HN 0.393 nan 8.310 nan 0.000 0.504 123 V N -0.294 119.605 119.914 -0.025 0.000 2.759 123 V HA -0.031 4.091 4.120 0.004 0.000 0.256 123 V C 2.166 178.172 176.094 -0.146 0.000 1.080 123 V CA 1.795 64.003 62.300 -0.153 0.000 1.101 123 V CB -1.470 30.310 31.823 -0.073 0.000 0.698 123 V HN 0.464 nan 8.190 nan 0.000 0.477 124 S N -0.083 115.589 115.700 -0.047 0.000 2.419 124 S HA -0.161 4.311 4.470 0.004 0.000 0.235 124 S C 1.650 176.137 174.600 -0.187 0.000 1.019 124 S CA 1.968 60.123 58.200 -0.076 0.000 0.982 124 S CB -0.595 62.558 63.200 -0.079 0.000 0.789 124 S HN 0.885 nan 8.310 nan 0.000 0.490 125 Y N 3.869 123.962 120.300 -0.345 0.000 2.092 125 Y HA -0.012 4.541 4.550 0.004 0.000 0.282 125 Y C -1.040 174.674 175.900 -0.309 0.000 1.126 125 Y CA 0.771 58.674 58.100 -0.329 0.000 1.111 125 Y CB -1.607 36.658 38.460 -0.324 0.000 0.987 125 Y HN 0.157 nan 8.280 nan 0.000 0.489 126 P HA -0.159 nan 4.420 nan 0.000 0.222 126 P C 1.819 178.855 177.300 -0.440 0.000 1.147 126 P CA 1.198 63.843 63.100 -0.758 0.000 0.790 126 P CB 0.012 31.315 31.700 -0.663 0.000 0.780 127 L N -0.463 120.536 121.223 -0.374 0.000 2.027 127 L HA -0.061 4.281 4.340 0.004 0.000 0.206 127 L C 2.732 179.502 176.870 -0.168 0.000 1.074 127 L CA 1.565 56.189 54.840 -0.361 0.000 0.745 127 L CB -1.702 40.118 42.059 -0.399 0.000 0.898 127 L HN -0.119 nan 8.230 nan 0.000 0.433 128 L N -1.148 119.924 121.223 -0.253 0.000 2.191 128 L HA -0.193 4.149 4.340 0.004 0.000 0.212 128 L C 2.538 179.427 176.870 0.031 0.000 1.103 128 L CA 0.795 55.496 54.840 -0.233 0.000 0.769 128 L CB -0.425 41.454 42.059 -0.299 0.000 0.908 128 L HN 0.234 nan 8.230 nan 0.000 0.438 129 R N 0.031 120.488 120.500 -0.071 0.000 2.249 129 R HA -0.120 4.222 4.340 0.004 0.000 0.230 129 R C 1.949 178.250 176.300 0.001 0.000 1.121 129 R CA 1.049 57.115 56.100 -0.056 0.000 0.997 129 R CB -0.332 29.845 30.300 -0.204 0.000 0.867 129 R HN 0.322 nan 8.270 nan 0.000 0.465 130 A N -0.214 122.640 122.820 0.058 0.000 2.238 130 A HA 0.044 4.366 4.320 0.004 0.000 0.208 130 A C 0.456 177.934 177.584 -0.177 0.000 1.177 130 A CA 0.342 52.346 52.037 -0.054 0.000 0.804 130 A CB 0.053 18.988 19.000 -0.108 0.000 0.823 130 A HN 0.166 nan 8.150 nan 0.000 0.482 131 F N -1.362 118.574 119.950 -0.023 0.000 2.850 131 F HA 0.409 4.938 4.527 0.003 0.000 0.329 131 F C 1.747 177.550 175.800 0.005 0.000 1.182 131 F CA -0.236 57.771 58.000 0.012 0.000 1.270 131 F CB -0.044 38.967 39.000 0.018 0.000 0.979 131 F HN 0.189 nan 8.300 nan 0.000 0.506 132 A N 0.146 123.032 122.820 0.110 0.000 2.067 132 A HA -0.172 4.150 4.320 0.004 0.000 0.219 132 A C 1.921 179.543 177.584 0.064 0.000 1.158 132 A CA 1.932 54.016 52.037 0.078 0.000 0.661 132 A CB -0.473 18.553 19.000 0.044 0.000 0.801 132 A HN 0.405 nan 8.150 nan 0.000 0.452 133 D N -0.671 119.757 120.400 0.045 0.000 2.340 133 D HA 0.065 4.707 4.640 0.004 0.000 0.220 133 D C 0.091 176.423 176.300 0.054 0.000 1.039 133 D CA 0.036 54.056 54.000 0.033 0.000 0.866 133 D CB -0.571 40.230 40.800 0.003 0.000 0.913 133 D HN 0.110 nan 8.370 nan 0.000 0.523 134 V N 3.721 123.693 119.914 0.097 0.000 2.387 134 V HA 0.190 4.312 4.120 0.004 0.000 0.260 134 V C -1.910 174.243 176.094 0.098 0.000 1.054 134 V CA -1.386 60.984 62.300 0.116 0.000 0.967 134 V CB 0.594 32.539 31.823 0.202 0.000 1.036 134 V HN 0.121 nan 8.190 nan 0.000 0.481 135 P HA 0.015 nan 4.420 nan 0.000 0.265 135 P C -0.121 177.230 177.300 0.085 0.000 1.193 135 P CA 0.185 63.325 63.100 0.065 0.000 0.765 135 P CB 0.434 32.160 31.700 0.043 0.000 0.823 136 D N -0.246 120.215 120.400 0.101 0.000 2.740 136 D HA -0.196 4.447 4.640 0.004 0.000 0.231 136 D C 0.292 176.740 176.300 0.247 0.000 1.194 136 D CA 0.684 54.779 54.000 0.159 0.000 0.673 136 D CB -0.813 40.074 40.800 0.146 0.000 0.995 136 D HN 0.312 nan 8.370 nan 0.000 0.411 137 L N 1.721 123.055 121.223 0.186 0.000 2.462 137 L HA 0.103 4.445 4.340 0.004 0.000 0.272 137 L C 0.313 177.319 176.870 0.226 0.000 1.166 137 L CA 0.530 55.480 54.840 0.184 0.000 0.880 137 L CB 0.478 42.608 42.059 0.118 0.000 1.142 137 L HN 0.149 nan 8.230 nan 0.000 0.473 138 H N 3.684 122.764 119.070 0.016 0.000 2.569 138 H HA 0.599 5.157 4.556 0.003 0.000 0.357 138 H C -1.121 174.200 175.328 -0.013 0.000 1.153 138 H CA -1.106 54.952 56.048 0.015 0.000 1.193 138 H CB 2.135 31.913 29.762 0.026 0.000 1.602 138 H HN 0.397 nan 8.280 nan 0.000 0.523 139 V N 3.330 123.264 119.914 0.033 0.000 2.531 139 V HA 0.136 4.258 4.120 0.004 0.000 0.301 139 V C -0.290 175.800 176.094 -0.007 0.000 1.034 139 V CA -0.739 61.577 62.300 0.027 0.000 0.865 139 V CB 1.947 33.742 31.823 -0.047 0.000 0.995 139 V HN 0.433 nan 8.190 nan 0.000 0.424 140 V N 5.395 125.367 119.914 0.096 0.000 2.333 140 V HA 0.396 4.518 4.120 0.004 0.000 0.274 140 V C 0.034 176.217 176.094 0.149 0.000 1.028 140 V CA -0.324 62.062 62.300 0.143 0.000 0.851 140 V CB 1.326 33.354 31.823 0.341 0.000 1.000 140 V HN 0.935 nan 8.190 nan 0.000 0.456 141 Q N 5.755 125.548 119.800 -0.012 0.000 2.348 141 Q HA 0.541 4.883 4.340 0.004 0.000 0.265 141 Q C -1.492 174.498 176.000 -0.016 0.000 0.998 141 Q CA -0.654 55.137 55.803 -0.020 0.000 0.831 141 Q CB 1.495 30.067 28.738 -0.277 0.000 1.251 141 Q HN 0.696 nan 8.270 nan 0.000 0.456 142 L N 4.149 125.378 121.223 0.009 0.000 2.265 142 L HA 0.531 4.873 4.340 0.004 0.000 0.288 142 L C -0.404 176.458 176.870 -0.013 0.000 1.058 142 L CA -0.206 54.587 54.840 -0.078 0.000 0.809 142 L CB 0.988 42.940 42.059 -0.178 0.000 1.179 142 L HN 0.712 nan 8.230 nan 0.000 0.429 143 D N 1.314 121.696 120.400 -0.031 0.000 2.706 143 D HA 0.262 4.904 4.640 0.004 0.000 0.227 143 D C -0.052 176.227 176.300 -0.036 0.000 1.233 143 D CA -0.320 53.707 54.000 0.045 0.000 0.768 143 D CB 2.141 43.043 40.800 0.170 0.000 1.490 143 D HN 0.431 nan 8.370 nan 0.000 0.458 144 A N 1.854 124.623 122.820 -0.086 0.000 2.072 144 A HA 0.113 4.435 4.320 0.004 0.000 0.216 144 A C 0.318 177.603 177.584 -0.498 0.000 1.156 144 A CA 1.086 52.948 52.037 -0.292 0.000 0.701 144 A CB -0.203 18.562 19.000 -0.392 0.000 0.816 144 A HN 0.562 nan 8.150 nan 0.000 0.458 145 H N -2.894 116.175 119.070 -0.002 0.000 2.679 145 H HA 0.463 5.021 4.556 0.004 0.000 0.367 145 H C 0.545 175.879 175.328 0.010 0.000 1.162 145 H CA -0.812 55.188 56.048 -0.079 0.000 1.181 145 H CB 1.506 31.219 29.762 -0.082 0.000 1.693 145 H HN 0.030 nan 8.280 nan 0.000 0.538 146 L N 0.709 122.006 121.223 0.125 0.000 2.056 146 L HA -0.074 4.268 4.340 0.004 0.000 0.207 146 L C 0.108 177.105 176.870 0.211 0.000 1.078 146 L CA 1.462 56.391 54.840 0.148 0.000 0.749 146 L CB -0.420 41.751 42.059 0.186 0.000 0.901 146 L HN 0.770 nan 8.230 nan 0.000 0.433 147 D N -1.278 119.243 120.400 0.202 0.000 2.708 147 D HA -0.298 4.344 4.640 0.004 0.000 0.236 147 D C 0.108 176.598 176.300 0.316 0.000 1.146 147 D CA 0.884 55.000 54.000 0.195 0.000 0.662 147 D CB -1.553 39.336 40.800 0.148 0.000 1.059 147 D HN 0.376 nan 8.370 nan 0.000 0.428 148 F N 0.239 120.240 119.950 0.086 0.000 2.805 148 F HA 0.150 4.679 4.527 0.004 0.000 0.317 148 F C 0.602 176.413 175.800 0.018 0.000 1.146 148 F CA -0.063 57.985 58.000 0.079 0.000 1.265 148 F CB 0.718 39.774 39.000 0.094 0.000 0.992 148 F HN -0.293 nan 8.300 nan 0.000 0.511 149 T N 0.530 115.074 114.554 -0.017 0.000 2.918 149 T HA 0.006 4.358 4.350 0.004 0.000 0.302 149 T C 0.895 175.480 174.700 -0.191 0.000 1.045 149 T CA 0.107 62.157 62.100 -0.083 0.000 1.114 149 T CB 1.302 70.139 68.868 -0.051 0.000 0.965 149 T HN 0.228 nan 8.240 nan 0.000 0.540 150 D N 1.504 121.794 120.400 -0.184 0.000 2.154 150 D HA 0.009 4.651 4.640 0.004 0.000 0.211 150 D C 0.391 176.567 176.300 -0.207 0.000 0.977 150 D CA 1.063 54.931 54.000 -0.221 0.000 0.869 150 D CB 0.337 41.027 40.800 -0.183 0.000 1.022 150 D HN 0.500 nan 8.370 nan 0.000 0.461 151 T N -0.058 114.401 114.554 -0.158 0.000 2.861 151 T HA 0.537 4.889 4.350 0.004 0.000 0.287 151 T C -0.708 173.928 174.700 -0.106 0.000 1.003 151 T CA -0.723 61.286 62.100 -0.150 0.000 0.977 151 T CB 2.461 71.244 68.868 -0.142 0.000 0.996 151 T HN -0.025 nan 8.240 nan 0.000 0.448 152 R N 2.179 122.622 120.500 -0.095 0.000 2.564 152 R HA 0.332 4.674 4.340 0.004 0.000 0.284 152 R C -0.739 175.530 176.300 -0.052 0.000 1.031 152 R CA -0.509 55.552 56.100 -0.065 0.000 0.904 152 R CB 0.705 30.972 30.300 -0.056 0.000 1.199 152 R HN 0.861 nan 8.270 nan 0.000 0.443 153 N N 3.372 122.047 118.700 -0.042 0.000 2.714 153 N HA -0.217 4.525 4.740 0.004 0.000 0.252 153 N C -1.054 174.437 175.510 -0.031 0.000 1.014 153 N CA 1.326 54.358 53.050 -0.029 0.000 0.735 153 N CB -0.666 37.812 38.487 -0.015 0.000 0.924 153 N HN 0.829 nan 8.380 nan 0.000 0.540 154 D N -2.332 118.040 120.400 -0.046 0.000 2.911 154 D HA -0.205 4.437 4.640 0.004 0.000 0.227 154 D C -0.161 176.096 176.300 -0.071 0.000 1.164 154 D CA 1.908 55.876 54.000 -0.054 0.000 0.782 154 D CB -0.961 39.819 40.800 -0.034 0.000 1.094 154 D HN 0.581 nan 8.370 nan 0.000 0.425 155 T N -1.377 113.119 114.554 -0.096 0.000 2.900 155 T HA 0.315 4.667 4.350 0.004 0.000 0.303 155 T C 0.454 174.997 174.700 -0.260 0.000 1.142 155 T CA -0.610 61.400 62.100 -0.149 0.000 1.007 155 T CB 1.777 70.624 68.868 -0.034 0.000 1.156 155 T HN -0.220 nan 8.240 nan 0.000 0.490 156 K N 1.719 121.796 120.400 -0.538 0.000 2.361 156 K HA 0.137 4.459 4.320 0.004 0.000 0.194 156 K C 0.400 176.684 176.600 -0.527 0.000 1.032 156 K CA 0.285 56.158 56.287 -0.691 0.000 1.048 156 K CB 0.364 32.193 32.500 -1.118 0.000 0.842 156 K HN 0.702 nan 8.250 nan 0.000 0.526 157 W N 2.455 123.776 121.300 0.035 0.000 3.067 157 W HA 0.106 4.768 4.660 0.005 0.000 0.417 157 W C 0.764 177.345 176.519 0.104 0.000 1.029 157 W CA -0.784 56.623 57.345 0.103 0.000 1.992 157 W CB 0.035 29.653 29.460 0.263 0.000 1.122 157 W HN -0.147 nan 8.180 nan 0.000 0.681 158 S N 1.203 117.020 115.700 0.195 0.000 2.617 158 S HA -0.026 4.446 4.470 0.004 0.000 0.259 158 S C 1.341 176.018 174.600 0.128 0.000 1.301 158 S CA -0.103 58.189 58.200 0.154 0.000 0.984 158 S CB 0.600 63.840 63.200 0.066 0.000 0.954 158 S HN 0.338 nan 8.310 nan 0.000 0.572 159 N N 0.249 119.024 118.700 0.124 0.000 2.571 159 N HA -0.026 4.716 4.740 0.004 0.000 0.189 159 N C 0.767 176.299 175.510 0.037 0.000 1.154 159 N CA 0.567 53.684 53.050 0.113 0.000 0.907 159 N CB -0.648 37.941 38.487 0.170 0.000 0.977 159 N HN 0.439 nan 8.380 nan 0.000 0.449 160 S N -0.825 114.881 115.700 0.009 0.000 2.575 160 S HA 0.160 4.632 4.470 0.004 0.000 0.215 160 S C 0.860 175.436 174.600 -0.039 0.000 0.966 160 S CA -0.202 57.986 58.200 -0.020 0.000 0.911 160 S CB 0.179 63.354 63.200 -0.041 0.000 0.780 160 S HN 0.373 nan 8.310 nan 0.000 0.514 161 S N 1.407 117.065 115.700 -0.070 0.000 2.666 161 S HA 0.159 4.631 4.470 0.004 0.000 0.239 161 S C -1.385 173.097 174.600 -0.197 0.000 1.031 161 S CA -0.491 57.630 58.200 -0.132 0.000 1.015 161 S CB 0.108 63.212 63.200 -0.159 0.000 0.981 161 S HN 0.392 nan 8.310 nan 0.000 0.547 162 P HA -0.163 nan 4.420 nan 0.000 0.216 162 P C 0.915 177.962 177.300 -0.421 0.000 1.157 162 P CA 1.452 64.325 63.100 -0.378 0.000 0.880 162 P CB -0.241 31.111 31.700 -0.580 0.000 0.791 163 F N -0.519 119.406 119.950 -0.043 0.000 2.407 163 F HA -0.011 4.518 4.527 0.005 0.000 0.299 163 F C 2.870 178.704 175.800 0.056 0.000 1.097 163 F CA 0.453 58.503 58.000 0.083 0.000 1.422 163 F CB -0.636 38.492 39.000 0.213 0.000 1.067 163 F HN -0.165 nan 8.300 nan 0.000 0.539 164 R N 0.880 121.288 120.500 -0.152 0.000 2.073 164 R HA -0.014 4.328 4.340 0.004 0.000 0.229 164 R C 2.211 178.278 176.300 -0.388 0.000 1.120 164 R CA 1.203 56.906 56.100 -0.663 0.000 0.967 164 R CB -0.296 29.543 30.300 -0.769 0.000 0.862 164 R HN -0.079 nan 8.270 nan 0.000 0.436 165 R N 0.141 120.390 120.500 -0.419 0.000 2.092 165 R HA 0.048 4.390 4.340 0.004 0.000 0.231 165 R C 2.082 178.089 176.300 -0.488 0.000 1.119 165 R CA 1.387 57.114 56.100 -0.622 0.000 0.970 165 R CB -0.912 28.698 30.300 -1.150 0.000 0.864 165 R HN 0.338 nan 8.270 nan 0.000 0.440 166 A N 0.572 123.257 122.820 -0.225 0.000 1.877 166 A HA -0.169 4.153 4.320 0.004 0.000 0.216 166 A C 2.627 180.271 177.584 0.098 0.000 1.186 166 A CA 1.580 53.675 52.037 0.097 0.000 0.620 166 A CB -0.949 18.129 19.000 0.130 0.000 0.822 166 A HN 0.388 nan 8.150 nan 0.000 0.443 167 C N 0.349 119.717 119.300 0.115 0.000 2.429 167 C HA -0.108 4.354 4.460 0.004 0.000 0.277 167 C C 2.586 177.625 174.990 0.081 0.000 1.262 167 C CA 1.209 60.319 59.018 0.153 0.000 1.733 167 C CB -1.338 26.586 27.740 0.307 0.000 2.010 167 C HN 0.833 nan 8.230 nan 0.000 0.483 168 E N 1.083 121.289 120.200 0.010 0.000 2.418 168 E HA 0.049 4.401 4.350 0.004 0.000 0.197 168 E C 1.612 178.231 176.600 0.031 0.000 1.026 168 E CA 1.138 57.536 56.400 -0.004 0.000 0.862 168 E CB -0.119 29.541 29.700 -0.067 0.000 0.799 168 E HN 0.626 nan 8.360 nan 0.000 0.518 169 A N 1.006 123.866 122.820 0.067 0.000 2.324 169 A HA 0.309 4.631 4.320 0.004 0.000 0.220 169 A C 0.738 178.383 177.584 0.102 0.000 1.209 169 A CA -0.239 51.866 52.037 0.113 0.000 0.918 169 A CB 0.445 19.580 19.000 0.226 0.000 0.959 169 A HN 0.152 nan 8.150 nan 0.000 0.507 170 L N 0.937 122.217 121.223 0.095 0.000 2.454 170 L HA 0.321 4.663 4.340 0.004 0.000 0.258 170 L C -1.931 174.986 176.870 0.078 0.000 1.025 170 L CA -1.642 53.249 54.840 0.085 0.000 0.901 170 L CB 2.134 44.247 42.059 0.090 0.000 1.210 170 L HN 0.037 nan 8.230 nan 0.000 0.457 171 P HA -0.143 nan 4.420 nan 0.000 0.225 171 P C 0.698 178.037 177.300 0.066 0.000 1.148 171 P CA 1.085 64.223 63.100 0.062 0.000 0.779 171 P CB 0.127 31.857 31.700 0.050 0.000 0.780 172 N N 0.181 118.922 118.700 0.069 0.000 2.494 172 N HA -0.072 4.670 4.740 0.004 0.000 0.182 172 N C 0.776 176.335 175.510 0.081 0.000 1.076 172 N CA 0.092 53.186 53.050 0.074 0.000 0.908 172 N CB -0.764 37.769 38.487 0.077 0.000 0.967 172 N HN 0.247 nan 8.380 nan 0.000 0.449 173 L N 2.561 123.829 121.223 0.076 0.000 2.356 173 L HA 0.122 4.464 4.340 0.004 0.000 0.282 173 L C 1.205 178.109 176.870 0.057 0.000 1.132 173 L CA -0.413 54.463 54.840 0.060 0.000 0.923 173 L CB 0.670 42.767 42.059 0.064 0.000 1.278 173 L HN -0.014 nan 8.230 nan 0.000 0.436 174 V N 1.020 120.953 119.914 0.031 0.000 3.406 174 V HA 0.186 4.309 4.120 0.004 0.000 0.263 174 V C 0.559 176.652 176.094 -0.003 0.000 1.172 174 V CA 0.291 62.609 62.300 0.030 0.000 1.140 174 V CB -0.592 31.258 31.823 0.044 0.000 0.784 174 V HN 0.786 nan 8.190 nan 0.000 0.467 175 H N -0.563 118.298 119.070 -0.348 0.000 3.112 175 H HA 0.588 5.146 4.556 0.004 0.000 0.347 175 H C -2.032 172.949 175.328 -0.578 0.000 1.188 175 H CA -0.681 55.082 56.048 -0.475 0.000 1.240 175 H CB 2.327 31.677 29.762 -0.687 0.000 1.920 175 H HN 0.244 nan 8.280 nan 0.000 0.535 176 I N 3.264 122.994 120.570 -1.400 0.000 2.498 176 I HA 0.198 4.370 4.170 0.004 0.000 0.290 176 I C -0.344 175.246 176.117 -0.879 0.000 1.032 176 I CA -0.564 60.124 61.300 -1.020 0.000 1.073 176 I CB 2.339 39.656 38.000 -1.138 0.000 1.251 176 I HN 0.447 nan 8.210 nan 0.000 0.426 177 T N 3.589 117.900 114.554 -0.404 0.000 2.809 177 T HA 0.352 4.704 4.350 0.004 0.000 0.296 177 T C -0.224 174.370 174.700 -0.176 0.000 1.015 177 T CA -0.430 61.561 62.100 -0.183 0.000 0.954 177 T CB 1.092 69.981 68.868 0.037 0.000 0.950 177 T HN 0.467 nan 8.240 nan 0.000 0.450 178 T N 3.307 117.753 114.554 -0.179 0.000 2.771 178 T HA 0.586 4.938 4.350 0.004 0.000 0.281 178 T C -0.146 174.508 174.700 -0.076 0.000 0.982 178 T CA -0.575 61.439 62.100 -0.144 0.000 0.978 178 T CB 1.058 69.832 68.868 -0.157 0.000 0.930 178 T HN 0.323 nan 8.240 nan 0.000 0.447 179 V N 1.935 121.809 119.914 -0.067 0.000 2.540 179 V HA 0.796 4.918 4.120 0.004 0.000 0.302 179 V C 0.973 177.020 176.094 -0.079 0.000 1.035 179 V CA -0.318 61.945 62.300 -0.062 0.000 0.873 179 V CB 1.255 33.039 31.823 -0.066 0.000 0.992 179 V HN 1.154 nan 8.190 nan 0.000 0.428 180 G N 3.652 112.413 108.800 -0.064 0.000 2.184 180 G HA2 -0.155 3.807 3.960 0.004 0.000 0.206 180 G HA3 -0.155 3.807 3.960 0.004 0.000 0.206 180 G C 0.001 174.877 174.900 -0.041 0.000 0.995 180 G CA -0.377 44.675 45.100 -0.079 0.000 0.651 180 G HN 0.583 nan 8.290 nan 0.000 0.511 181 L N 1.229 122.462 121.223 0.017 0.000 2.525 181 L HA 0.453 4.795 4.340 0.004 0.000 0.278 181 L C 1.237 178.212 176.870 0.176 0.000 1.218 181 L CA 0.698 55.609 54.840 0.118 0.000 0.878 181 L CB 0.251 42.477 42.059 0.277 0.000 1.127 181 L HN 0.666 nan 8.230 nan 0.000 0.492 182 R N 1.880 122.495 120.500 0.192 0.000 2.764 182 R HA 0.825 5.168 4.340 0.004 0.000 0.276 182 R C -0.598 175.796 176.300 0.157 0.000 1.021 182 R CA -0.537 55.685 56.100 0.203 0.000 0.870 182 R CB 1.479 31.812 30.300 0.055 0.000 1.293 182 R HN 0.733 nan 8.270 nan 0.000 0.469 183 G N -0.497 108.417 108.800 0.190 0.000 2.440 183 G HA2 -0.003 3.959 3.960 0.004 0.000 0.684 183 G HA3 -0.003 3.959 3.960 0.004 0.000 0.684 183 G C -0.216 174.830 174.900 0.242 0.000 1.309 183 G CA -0.378 44.810 45.100 0.146 0.000 0.931 183 G HN 0.447 nan 8.290 nan 0.000 0.612 184 L N -0.586 120.733 121.223 0.160 0.000 2.375 184 L HA 0.277 4.620 4.340 0.004 0.000 0.215 184 L C 1.707 178.694 176.870 0.196 0.000 1.108 184 L CA 0.589 55.522 54.840 0.155 0.000 0.830 184 L CB 0.029 42.141 42.059 0.088 0.000 0.959 184 L HN 0.480 nan 8.230 nan 0.000 0.457 185 R N 0.041 120.639 120.500 0.164 0.000 2.437 185 R HA 0.475 4.817 4.340 0.004 0.000 0.310 185 R C -1.740 174.606 176.300 0.076 0.000 0.955 185 R CA -0.472 55.711 56.100 0.137 0.000 0.851 185 R CB 1.317 31.637 30.300 0.034 0.000 1.161 185 R HN -0.213 nan 8.270 nan 0.000 0.446 186 F N 1.285 121.266 119.950 0.051 0.000 2.565 186 F HA 0.198 4.728 4.527 0.004 0.000 0.313 186 F C -0.023 175.801 175.800 0.041 0.000 1.091 186 F CA -0.933 57.102 58.000 0.059 0.000 0.915 186 F CB 1.881 40.909 39.000 0.048 0.000 1.208 186 F HN 0.405 nan 8.300 nan 0.000 0.453 187 D N 5.192 125.694 120.400 0.170 0.000 2.352 187 D HA 0.176 4.818 4.640 0.004 0.000 0.245 187 D C -1.545 174.835 176.300 0.134 0.000 1.224 187 D CA -2.278 51.787 54.000 0.109 0.000 0.879 187 D CB 1.323 42.161 40.800 0.065 0.000 1.057 187 D HN 0.150 nan 8.370 nan 0.000 0.491 188 P HA -0.190 nan 4.420 nan 0.000 0.216 188 P C 1.136 178.475 177.300 0.066 0.000 1.150 188 P CA 0.758 63.906 63.100 0.080 0.000 0.837 188 P CB 0.526 32.258 31.700 0.053 0.000 0.786 189 E N 0.574 120.805 120.200 0.052 0.000 2.077 189 E HA -0.146 4.206 4.350 0.004 0.000 0.193 189 E C 2.047 178.691 176.600 0.073 0.000 0.989 189 E CA 1.486 57.910 56.400 0.039 0.000 0.800 189 E CB -0.604 29.102 29.700 0.010 0.000 0.746 189 E HN 0.117 nan 8.360 nan 0.000 0.452 190 A N 0.664 123.545 122.820 0.101 0.000 1.898 190 A HA -0.112 4.210 4.320 0.004 0.000 0.216 190 A C 2.612 180.346 177.584 0.250 0.000 1.181 190 A CA 1.541 53.695 52.037 0.196 0.000 0.620 190 A CB -0.733 18.379 19.000 0.187 0.000 0.819 190 A HN 0.183 nan 8.150 nan 0.000 0.442 191 V N -0.059 119.958 119.914 0.172 0.000 2.295 191 V HA -0.271 3.851 4.120 0.004 0.000 0.246 191 V C 3.078 179.211 176.094 0.065 0.000 1.049 191 V CA 2.047 64.419 62.300 0.121 0.000 1.024 191 V CB -1.252 30.634 31.823 0.106 0.000 0.648 191 V HN 0.616 nan 8.190 nan 0.000 0.447 192 A N -0.142 122.714 122.820 0.061 0.000 1.933 192 A HA -0.127 4.195 4.320 0.004 0.000 0.218 192 A C 2.399 180.004 177.584 0.035 0.000 1.175 192 A CA 2.134 54.189 52.037 0.030 0.000 0.628 192 A CB -0.751 18.264 19.000 0.025 0.000 0.814 192 A HN 0.589 nan 8.150 nan 0.000 0.444 193 A N -0.304 122.576 122.820 0.101 0.000 1.930 193 A HA 0.211 4.533 4.320 0.004 0.000 0.217 193 A C 2.467 180.127 177.584 0.126 0.000 1.175 193 A CA 1.925 54.059 52.037 0.161 0.000 0.627 193 A CB -0.867 18.283 19.000 0.250 0.000 0.815 193 A HN 0.989 nan 8.150 nan 0.000 0.443 194 A N -0.180 122.642 122.820 0.002 0.000 1.898 194 A HA -0.104 4.219 4.320 0.004 0.000 0.216 194 A C 2.236 179.593 177.584 -0.378 0.000 1.181 194 A CA 1.333 53.072 52.037 -0.497 0.000 0.620 194 A CB -0.417 18.302 19.000 -0.469 0.000 0.819 194 A HN 0.519 nan 8.150 nan 0.000 0.442 195 R N -0.494 119.905 120.500 -0.167 0.000 2.115 195 R HA -0.024 4.318 4.340 0.004 0.000 0.230 195 R C 2.352 178.584 176.300 -0.115 0.000 1.111 195 R CA 1.011 57.041 56.100 -0.117 0.000 0.976 195 R CB -0.395 29.869 30.300 -0.060 0.000 0.870 195 R HN 0.503 nan 8.270 nan 0.000 0.445 196 A N 1.213 123.971 122.820 -0.104 0.000 2.015 196 A HA -0.133 4.189 4.320 0.004 0.000 0.219 196 A C 1.810 179.327 177.584 -0.111 0.000 1.163 196 A CA 1.056 53.046 52.037 -0.077 0.000 0.646 196 A CB -0.188 18.787 19.000 -0.041 0.000 0.806 196 A HN 0.220 nan 8.150 nan 0.000 0.448 197 R N -1.388 118.973 120.500 -0.231 0.000 2.310 197 R HA 0.239 4.581 4.340 0.004 0.000 0.202 197 R C 1.136 177.315 176.300 -0.202 0.000 0.933 197 R CA 0.478 56.412 56.100 -0.278 0.000 1.054 197 R CB -0.009 29.964 30.300 -0.545 0.000 0.985 197 R HN 0.630 nan 8.270 nan 0.000 0.489 198 G N 1.412 110.125 108.800 -0.145 0.000 2.143 198 G HA2 -0.255 3.707 3.960 0.004 0.000 0.248 198 G HA3 -0.255 3.707 3.960 0.004 0.000 0.248 198 G C -0.265 174.712 174.900 0.128 0.000 0.991 198 G CA -0.117 44.990 45.100 0.011 0.000 0.689 198 G HN 0.342 nan 8.290 nan 0.000 0.522 199 H N 0.448 119.414 119.070 -0.174 0.000 2.771 199 H HA 0.471 5.029 4.556 0.003 0.000 0.364 199 H C 0.757 175.953 175.328 -0.221 0.000 1.133 199 H CA 0.650 56.452 56.048 -0.410 0.000 1.423 199 H CB 0.575 30.017 29.762 -0.534 0.000 1.425 199 H HN 0.121 nan 8.280 nan 0.000 0.606 200 T N 3.663 118.143 114.554 -0.124 0.000 2.749 200 T HA 0.431 4.783 4.350 0.004 0.000 0.287 200 T C 0.759 175.418 174.700 -0.069 0.000 0.970 200 T CA -0.530 61.572 62.100 0.003 0.000 0.980 200 T CB 0.178 69.122 68.868 0.127 0.000 0.924 200 T HN 0.304 nan 8.240 nan 0.000 0.456 201 I N 4.630 125.173 120.570 -0.045 0.000 2.354 201 I HA 0.413 4.585 4.170 0.004 0.000 0.286 201 I C -0.306 175.792 176.117 -0.032 0.000 1.007 201 I CA -0.593 60.680 61.300 -0.045 0.000 1.167 201 I CB 1.058 39.036 38.000 -0.037 0.000 1.320 201 I HN 0.486 nan 8.210 nan 0.000 0.458 202 I N 8.476 129.029 120.570 -0.029 0.000 2.371 202 I HA 0.324 4.496 4.170 0.004 0.000 0.282 202 I C -2.372 173.732 176.117 -0.021 0.000 1.031 202 I CA -1.943 59.342 61.300 -0.026 0.000 1.180 202 I CB 1.089 39.074 38.000 -0.025 0.000 1.336 202 I HN 0.195 nan 8.210 nan 0.000 0.467 203 P HA 0.071 nan 4.420 nan 0.000 0.269 203 P C 0.728 178.018 177.300 -0.016 0.000 1.215 203 P CA -0.370 62.722 63.100 -0.014 0.000 0.780 203 P CB 0.669 32.340 31.700 -0.049 0.000 0.898 204 M N 2.254 121.849 119.600 -0.007 0.000 2.202 204 M HA -0.191 4.291 4.480 0.004 0.000 0.262 204 M C 1.062 177.353 176.300 -0.016 0.000 1.063 204 M CA 1.853 57.142 55.300 -0.019 0.000 1.097 204 M CB -1.150 31.441 32.600 -0.016 0.000 1.382 204 M HN 0.249 nan 8.290 nan 0.000 0.413 205 D N 0.423 120.815 120.400 -0.013 0.000 2.158 205 D HA -0.192 4.451 4.640 0.004 0.000 0.197 205 D C 1.450 177.740 176.300 -0.017 0.000 0.995 205 D CA 1.670 55.661 54.000 -0.014 0.000 0.846 205 D CB -0.403 40.384 40.800 -0.021 0.000 0.941 205 D HN 0.467 nan 8.370 nan 0.000 0.456 206 D N 0.103 120.490 120.400 -0.021 0.000 2.183 206 D HA -0.072 4.570 4.640 0.004 0.000 0.203 206 D C 2.350 178.639 176.300 -0.017 0.000 0.969 206 D CA 0.235 54.223 54.000 -0.020 0.000 0.842 206 D CB -0.177 40.609 40.800 -0.022 0.000 0.957 206 D HN 0.100 nan 8.370 nan 0.000 0.484 207 V N 1.046 120.947 119.914 -0.021 0.000 2.343 207 V HA -0.214 3.908 4.120 0.004 0.000 0.247 207 V C 2.467 178.553 176.094 -0.013 0.000 1.051 207 V CA 1.842 64.129 62.300 -0.021 0.000 1.036 207 V CB -0.812 30.991 31.823 -0.033 0.000 0.654 207 V HN 0.214 nan 8.190 nan 0.000 0.451 208 T N 0.397 114.945 114.554 -0.010 0.000 2.777 208 T HA -0.108 4.244 4.350 0.004 0.000 0.266 208 T C 2.058 176.757 174.700 -0.002 0.000 1.040 208 T CA 1.603 63.701 62.100 -0.003 0.000 1.141 208 T CB -0.382 68.486 68.868 -0.001 0.000 0.868 208 T HN 0.559 nan 8.240 nan 0.000 0.444 209 A N 0.832 123.649 122.820 -0.006 0.000 1.898 209 A HA 0.061 4.383 4.320 0.004 0.000 0.216 209 A C 1.156 178.737 177.584 -0.005 0.000 1.181 209 A CA 1.341 53.374 52.037 -0.005 0.000 0.620 209 A CB -0.050 18.945 19.000 -0.008 0.000 0.819 209 A HN 0.484 nan 8.150 nan 0.000 0.442 210 D N -1.473 118.923 120.400 -0.006 0.000 2.584 210 D HA 0.151 4.793 4.640 0.004 0.000 0.238 210 D C 0.489 176.786 176.300 -0.006 0.000 1.302 210 D CA -0.482 53.515 54.000 -0.005 0.000 0.884 210 D CB 0.026 40.823 40.800 -0.006 0.000 1.456 210 D HN -0.025 nan 8.370 nan 0.000 0.528 211 L N 2.415 123.635 121.223 -0.005 0.000 2.079 211 L HA -0.053 4.289 4.340 0.004 0.000 0.210 211 L C 1.823 178.690 176.870 -0.006 0.000 1.081 211 L CA 2.402 57.237 54.840 -0.007 0.000 0.752 211 L CB -0.988 41.069 42.059 -0.004 0.000 0.896 211 L HN 0.489 nan 8.230 nan 0.000 0.433 212 A N -0.017 122.802 122.820 -0.003 0.000 1.883 212 A HA -0.178 4.144 4.320 0.004 0.000 0.217 212 A C 2.376 179.958 177.584 -0.003 0.000 1.186 212 A CA 1.808 53.844 52.037 -0.001 0.000 0.624 212 A CB -1.374 17.626 19.000 0.000 0.000 0.822 212 A HN 0.511 nan 8.150 nan 0.000 0.444 213 G N -0.872 107.926 108.800 -0.004 0.000 2.432 213 G HA2 -0.082 3.881 3.960 0.004 0.000 0.219 213 G HA3 -0.082 3.881 3.960 0.004 0.000 0.219 213 G C 1.481 176.378 174.900 -0.004 0.000 1.135 213 G CA 1.199 46.297 45.100 -0.004 0.000 0.767 213 G HN 0.336 nan 8.290 nan 0.000 0.550 214 V N 0.923 120.833 119.914 -0.007 0.000 2.307 214 V HA -0.091 4.031 4.120 0.004 0.000 0.245 214 V C 2.888 178.980 176.094 -0.003 0.000 1.045 214 V CA 1.333 63.629 62.300 -0.007 0.000 1.024 214 V CB -0.381 31.433 31.823 -0.015 0.000 0.651 214 V HN 0.354 nan 8.190 nan 0.000 0.449 215 L N 0.295 121.516 121.223 -0.004 0.000 2.131 215 L HA -0.138 4.204 4.340 0.004 0.000 0.210 215 L C 2.547 179.418 176.870 0.002 0.000 1.092 215 L CA 1.439 56.279 54.840 -0.001 0.000 0.759 215 L CB -0.733 41.324 42.059 -0.003 0.000 0.903 215 L HN 0.370 nan 8.230 nan 0.000 0.435 216 A N -0.817 122.003 122.820 0.000 0.000 2.168 216 A HA -0.130 4.192 4.320 0.004 0.000 0.215 216 A C 2.097 179.682 177.584 0.001 0.000 1.152 216 A CA 0.876 52.912 52.037 -0.000 0.000 0.716 216 A CB -0.202 18.797 19.000 -0.002 0.000 0.794 216 A HN 0.505 nan 8.150 nan 0.000 0.465 217 Q N -0.663 119.140 119.800 0.006 0.000 2.396 217 Q HA 0.263 4.605 4.340 0.004 0.000 0.209 217 Q C -0.020 175.995 176.000 0.026 0.000 0.906 217 Q CA -0.235 55.575 55.803 0.013 0.000 0.927 217 Q CB 0.117 28.864 28.738 0.016 0.000 1.069 217 Q HN 0.572 nan 8.270 nan 0.000 0.523 218 L N 3.240 124.479 121.223 0.026 0.000 2.483 218 L HA 0.106 4.448 4.340 0.004 0.000 0.275 218 L C -1.749 175.138 176.870 0.029 0.000 1.220 218 L CA -1.518 53.348 54.840 0.043 0.000 0.833 218 L CB -0.254 41.831 42.059 0.043 0.000 1.102 218 L HN 0.005 nan 8.230 nan 0.000 0.490 219 P HA 0.164 nan 4.420 nan 0.000 0.271 219 P C -1.142 176.126 177.300 -0.053 0.000 1.233 219 P CA -0.192 62.903 63.100 -0.010 0.000 0.789 219 P CB 0.728 32.437 31.700 0.014 0.000 0.951 220 R N -0.636 119.807 120.500 -0.094 0.000 2.604 220 R HA 0.480 4.822 4.340 0.004 0.000 0.281 220 R C 0.333 176.567 176.300 -0.110 0.000 1.020 220 R CA -0.304 55.747 56.100 -0.082 0.000 0.899 220 R CB 1.670 31.938 30.300 -0.053 0.000 1.205 220 R HN 0.787 nan 8.270 nan 0.000 0.450 221 G N 1.845 110.589 108.800 -0.093 0.000 2.258 221 G HA2 -0.273 3.689 3.960 0.004 0.000 0.274 221 G HA3 -0.273 3.689 3.960 0.004 0.000 0.274 221 G C -0.031 174.788 174.900 -0.135 0.000 1.021 221 G CA 0.411 45.457 45.100 -0.091 0.000 0.798 221 G HN 0.360 nan 8.290 nan 0.000 0.507 222 Q N -0.488 119.196 119.800 -0.192 0.000 2.306 222 Q HA 0.379 4.722 4.340 0.004 0.000 0.269 222 Q C 0.008 175.893 176.000 -0.192 0.000 1.053 222 Q CA -0.965 54.669 55.803 -0.283 0.000 0.879 222 Q CB 0.762 29.137 28.738 -0.604 0.000 1.344 222 Q HN 0.271 nan 8.270 nan 0.000 0.464 223 N N 0.491 119.103 118.700 -0.147 0.000 2.408 223 N HA 0.276 5.018 4.740 0.004 0.000 0.257 223 N C -0.940 174.538 175.510 -0.053 0.000 1.064 223 N CA 0.016 53.030 53.050 -0.060 0.000 0.952 223 N CB 1.153 39.650 38.487 0.017 0.000 1.093 223 N HN 0.158 nan 8.380 nan 0.000 0.490 224 V N 3.223 123.068 119.914 -0.115 0.000 2.540 224 V HA 0.288 4.410 4.120 0.004 0.000 0.302 224 V C -0.817 175.143 176.094 -0.223 0.000 1.035 224 V CA -0.900 61.293 62.300 -0.178 0.000 0.873 224 V CB 1.631 33.234 31.823 -0.366 0.000 0.992 224 V HN 0.523 nan 8.190 nan 0.000 0.428 225 Y N 4.629 124.771 120.300 -0.263 0.000 2.328 225 Y HA 0.630 5.181 4.550 0.003 0.000 0.337 225 Y C -0.776 175.041 175.900 -0.138 0.000 0.966 225 Y CA -0.806 57.154 58.100 -0.233 0.000 1.136 225 Y CB 1.205 39.508 38.460 -0.260 0.000 1.170 225 Y HN 0.552 nan 8.280 nan 0.000 0.470 226 F N 4.244 124.023 119.950 -0.285 0.000 2.404 226 F HA 0.352 4.881 4.527 0.003 0.000 0.345 226 F C 0.419 176.113 175.800 -0.177 0.000 1.110 226 F CA -0.502 57.405 58.000 -0.154 0.000 1.130 226 F CB 1.442 40.361 39.000 -0.134 0.000 1.129 226 F HN 0.432 nan 8.300 nan 0.000 0.500 227 S N 3.868 119.757 115.700 0.315 0.000 2.707 227 S HA 0.571 5.043 4.470 0.004 0.000 0.312 227 S C -1.128 173.614 174.600 0.236 0.000 1.116 227 S CA -0.583 57.833 58.200 0.361 0.000 1.078 227 S CB 0.793 64.412 63.200 0.698 0.000 0.997 227 S HN 0.346 nan 8.310 nan 0.000 0.477 228 V N 5.244 125.238 119.914 0.133 0.000 2.334 228 V HA 0.405 4.527 4.120 0.004 0.000 0.281 228 V C -0.228 175.895 176.094 0.050 0.000 1.016 228 V CA -0.846 61.504 62.300 0.083 0.000 0.832 228 V CB 1.442 33.312 31.823 0.078 0.000 0.999 228 V HN 0.837 nan 8.190 nan 0.000 0.439 229 D N 3.891 124.319 120.400 0.046 0.000 2.317 229 D HA 0.167 4.809 4.640 0.004 0.000 0.234 229 D C 1.152 177.522 176.300 0.118 0.000 1.112 229 D CA -0.350 53.657 54.000 0.011 0.000 0.840 229 D CB 2.204 43.065 40.800 0.101 0.000 1.078 229 D HN 0.393 nan 8.370 nan 0.000 0.486 230 V N 2.084 122.096 119.914 0.164 0.000 2.688 230 V HA -0.207 3.916 4.120 0.004 0.000 0.256 230 V C 1.331 177.597 176.094 0.287 0.000 1.084 230 V CA 1.926 64.404 62.300 0.297 0.000 1.103 230 V CB -0.709 31.232 31.823 0.197 0.000 0.688 230 V HN 0.555 nan 8.190 nan 0.000 0.480 231 D N 1.139 121.646 120.400 0.178 0.000 2.363 231 D HA 0.069 4.711 4.640 0.004 0.000 0.226 231 D C 1.912 178.253 176.300 0.068 0.000 1.020 231 D CA 0.973 55.063 54.000 0.149 0.000 0.892 231 D CB -0.381 40.518 40.800 0.165 0.000 0.900 231 D HN 0.467 nan 8.370 nan 0.000 0.531 232 G N -0.714 108.084 108.800 -0.003 0.000 2.448 232 G HA2 -0.009 3.954 3.960 0.004 0.000 0.218 232 G HA3 -0.009 3.954 3.960 0.004 0.000 0.218 232 G C 0.346 175.089 174.900 -0.262 0.000 1.135 232 G CA -0.179 44.811 45.100 -0.183 0.000 0.784 232 G HN 0.211 nan 8.290 nan 0.000 0.543 233 F N 0.864 120.823 119.950 0.015 0.000 2.410 233 F HA 0.242 4.771 4.527 0.003 0.000 0.334 233 F C 0.875 176.693 175.800 0.030 0.000 1.134 233 F CA -1.080 56.931 58.000 0.019 0.000 1.227 233 F CB 0.661 39.680 39.000 0.031 0.000 1.194 233 F HN -0.108 nan 8.300 nan 0.000 0.571 234 D N 2.802 123.336 120.400 0.224 0.000 2.455 234 D HA 0.005 4.647 4.640 0.004 0.000 0.241 234 D C -1.732 174.652 176.300 0.141 0.000 1.138 234 D CA -1.094 52.990 54.000 0.139 0.000 0.877 234 D CB 1.503 42.372 40.800 0.116 0.000 1.187 234 D HN 0.178 nan 8.370 nan 0.000 0.451 235 P HA -0.105 nan 4.420 nan 0.000 0.219 235 P C 0.839 178.186 177.300 0.079 0.000 1.146 235 P CA 1.173 64.330 63.100 0.096 0.000 0.808 235 P CB 0.150 31.901 31.700 0.085 0.000 0.779 236 A N -0.743 122.121 122.820 0.073 0.000 1.933 236 A HA -0.133 4.189 4.320 0.004 0.000 0.218 236 A C 2.255 179.872 177.584 0.054 0.000 1.175 236 A CA 1.747 53.818 52.037 0.057 0.000 0.628 236 A CB -1.537 17.494 19.000 0.052 0.000 0.814 236 A HN 0.055 nan 8.150 nan 0.000 0.444 237 V N -0.187 119.772 119.914 0.074 0.000 2.302 237 V HA 0.005 4.127 4.120 0.004 0.000 0.243 237 V C 0.742 176.862 176.094 0.043 0.000 1.036 237 V CA 0.986 63.323 62.300 0.062 0.000 1.020 237 V CB -0.309 31.575 31.823 0.102 0.000 0.657 237 V HN 0.440 nan 8.190 nan 0.000 0.453 238 I N 2.141 122.756 120.570 0.075 0.000 2.668 238 I HA 0.256 4.428 4.170 0.004 0.000 0.276 238 I C -1.774 174.392 176.117 0.082 0.000 1.139 238 I CA -2.014 59.324 61.300 0.063 0.000 1.133 238 I CB 0.908 38.951 38.000 0.072 0.000 1.327 238 I HN 0.196 nan 8.210 nan 0.000 0.520 239 P HA -0.039 nan 4.420 nan 0.000 0.225 239 P C 0.972 178.308 177.300 0.061 0.000 1.156 239 P CA 0.620 63.757 63.100 0.062 0.000 0.787 239 P CB 0.502 32.230 31.700 0.046 0.000 0.802 240 G N 0.118 108.951 108.800 0.055 0.000 2.852 240 G HA2 0.255 4.218 3.960 0.004 0.000 0.280 240 G HA3 0.255 4.218 3.960 0.004 0.000 0.280 240 G C -0.423 174.518 174.900 0.068 0.000 0.731 240 G CA 0.335 45.467 45.100 0.054 0.000 2.037 240 G HN 0.260 nan 8.290 nan 0.000 0.560 241 T N -0.110 114.485 114.554 0.069 0.000 2.957 241 T HA 0.330 4.682 4.350 0.004 0.000 0.336 241 T C 1.293 176.039 174.700 0.076 0.000 1.462 241 T CA 0.259 62.410 62.100 0.085 0.000 1.073 241 T CB 1.395 70.332 68.868 0.116 0.000 1.319 241 T HN 0.226 nan 8.240 nan 0.000 0.485 242 S N 2.107 117.852 115.700 0.075 0.000 2.359 242 S HA -0.024 4.448 4.470 0.004 0.000 0.223 242 S C 0.798 175.520 174.600 0.203 0.000 1.039 242 S CA 1.790 60.026 58.200 0.060 0.000 1.042 242 S CB -0.173 63.080 63.200 0.087 0.000 0.915 242 S HN 0.666 nan 8.310 nan 0.000 0.439 243 S N 3.042 118.896 115.700 0.257 0.000 2.252 243 S HA 0.419 4.892 4.470 0.004 0.000 0.187 243 S C -2.639 172.113 174.600 0.252 0.000 1.587 243 S CA -1.073 57.316 58.200 0.313 0.000 1.215 243 S CB 1.667 65.021 63.200 0.256 0.000 1.085 243 S HN 0.529 nan 8.310 nan 0.000 0.466 244 P HA 0.414 nan 4.420 nan 0.000 0.274 244 P C -0.583 176.800 177.300 0.138 0.000 1.231 244 P CA -0.210 62.985 63.100 0.158 0.000 0.790 244 P CB 0.831 32.609 31.700 0.131 0.000 0.951 245 E N 2.568 122.825 120.200 0.094 0.000 2.234 245 E HA 0.420 4.773 4.350 0.004 0.000 0.266 245 E C -2.431 174.198 176.600 0.048 0.000 0.877 245 E CA -2.778 53.657 56.400 0.059 0.000 0.758 245 E CB 1.427 31.120 29.700 -0.012 0.000 1.170 245 E HN 0.306 nan 8.360 nan 0.000 0.415 246 P HA 0.093 nan 4.420 nan 0.000 0.271 246 P C -0.853 176.469 177.300 0.036 0.000 1.233 246 P CA 0.044 63.172 63.100 0.047 0.000 0.789 246 P CB 0.390 32.117 31.700 0.046 0.000 0.951 247 D N -1.062 119.361 120.400 0.038 0.000 2.812 247 D HA -0.121 4.521 4.640 0.004 0.000 0.237 247 D C 0.738 177.052 176.300 0.022 0.000 1.162 247 D CA 1.252 55.271 54.000 0.032 0.000 0.740 247 D CB -1.549 39.267 40.800 0.027 0.000 1.000 247 D HN 0.641 nan 8.370 nan 0.000 0.416 248 G N -0.583 108.235 108.800 0.030 0.000 2.828 248 G HA2 0.674 4.636 3.960 0.004 0.000 0.244 248 G HA3 0.674 4.636 3.960 0.004 0.000 0.244 248 G C 0.273 175.180 174.900 0.013 0.000 1.365 248 G CA -0.930 44.175 45.100 0.008 0.000 1.041 248 G HN 0.204 nan 8.290 nan 0.000 0.560 249 L N 1.050 122.251 121.223 -0.037 0.000 2.426 249 L HA 0.297 4.639 4.340 0.004 0.000 0.271 249 L C 1.395 178.371 176.870 0.176 0.000 1.169 249 L CA -0.560 54.264 54.840 -0.027 0.000 0.836 249 L CB 1.015 42.908 42.059 -0.278 0.000 1.112 249 L HN 0.697 nan 8.230 nan 0.000 0.465 250 T N -1.492 113.166 114.554 0.174 0.000 2.816 250 T HA 0.058 4.410 4.350 0.004 0.000 0.282 250 T C 0.885 175.811 174.700 0.376 0.000 0.993 250 T CA -0.267 61.974 62.100 0.236 0.000 0.994 250 T CB 0.613 69.573 68.868 0.153 0.000 1.025 250 T HN 0.532 nan 8.240 nan 0.000 0.529 251 Y N 1.254 121.660 120.300 0.176 0.000 2.145 251 Y HA -0.023 4.529 4.550 0.003 0.000 0.286 251 Y C 2.707 178.695 175.900 0.146 0.000 1.145 251 Y CA 2.051 60.211 58.100 0.099 0.000 1.148 251 Y CB -0.963 37.452 38.460 -0.076 0.000 0.981 251 Y HN 0.808 nan 8.280 nan 0.000 0.507 252 A N 0.315 123.315 122.820 0.300 0.000 1.883 252 A HA -0.296 4.026 4.320 0.004 0.000 0.217 252 A C 2.092 179.719 177.584 0.072 0.000 1.186 252 A CA 2.174 54.318 52.037 0.179 0.000 0.624 252 A CB -0.834 18.254 19.000 0.146 0.000 0.822 252 A HN 0.696 nan 8.150 nan 0.000 0.444 253 Q N -0.970 118.875 119.800 0.075 0.000 2.050 253 Q HA -0.091 4.252 4.340 0.004 0.000 0.202 253 Q C 2.285 178.268 176.000 -0.028 0.000 0.980 253 Q CA 1.222 57.036 55.803 0.019 0.000 0.840 253 Q CB -0.492 28.254 28.738 0.013 0.000 0.898 253 Q HN 0.680 nan 8.270 nan 0.000 0.424 254 G N 0.836 109.633 108.800 -0.005 0.000 2.418 254 G HA2 -0.294 3.668 3.960 0.004 0.000 0.217 254 G HA3 -0.294 3.668 3.960 0.004 0.000 0.217 254 G C 1.383 176.220 174.900 -0.104 0.000 1.158 254 G CA 1.022 46.067 45.100 -0.091 0.000 0.771 254 G HN 0.184 nan 8.290 nan 0.000 0.545 255 M N 0.548 120.062 119.600 -0.143 0.000 2.175 255 M HA 0.129 4.611 4.480 0.004 0.000 0.264 255 M C 2.338 178.571 176.300 -0.113 0.000 1.063 255 M CA 1.391 56.573 55.300 -0.197 0.000 1.119 255 M CB -0.277 32.172 32.600 -0.252 0.000 1.377 255 M HN 0.124 nan 8.290 nan 0.000 0.415 256 K N -0.415 119.946 120.400 -0.066 0.000 2.097 256 K HA -0.097 4.226 4.320 0.004 0.000 0.206 256 K C 1.895 178.461 176.600 -0.056 0.000 1.049 256 K CA 1.547 57.809 56.287 -0.041 0.000 0.933 256 K CB -0.318 32.172 32.500 -0.017 0.000 0.717 256 K HN 0.400 nan 8.250 nan 0.000 0.442 257 I N 0.946 121.470 120.570 -0.076 0.000 2.202 257 I HA -0.278 3.894 4.170 0.004 0.000 0.242 257 I C 2.138 178.196 176.117 -0.099 0.000 1.091 257 I CA 1.128 62.384 61.300 -0.073 0.000 1.368 257 I CB -0.211 37.734 38.000 -0.091 0.000 1.058 257 I HN 0.103 nan 8.210 nan 0.000 0.410 258 L N 0.514 121.616 121.223 -0.202 0.000 2.046 258 L HA -0.185 4.158 4.340 0.004 0.000 0.208 258 L C 2.855 179.616 176.870 -0.182 0.000 1.077 258 L CA 1.301 55.913 54.840 -0.380 0.000 0.747 258 L CB -0.723 41.037 42.059 -0.499 0.000 0.896 258 L HN 0.233 nan 8.230 nan 0.000 0.432 259 A N 0.094 122.847 122.820 -0.112 0.000 1.877 259 A HA -0.178 4.144 4.320 0.004 0.000 0.216 259 A C 2.552 180.099 177.584 -0.062 0.000 1.186 259 A CA 1.777 53.776 52.037 -0.063 0.000 0.620 259 A CB -0.791 18.184 19.000 -0.041 0.000 0.822 259 A HN 0.388 nan 8.150 nan 0.000 0.443 260 A N -0.126 122.669 122.820 -0.041 0.000 1.883 260 A HA 0.111 4.434 4.320 0.004 0.000 0.217 260 A C 2.515 180.097 177.584 -0.003 0.000 1.186 260 A CA 2.340 54.358 52.037 -0.032 0.000 0.624 260 A CB -1.083 17.909 19.000 -0.014 0.000 0.822 260 A HN 1.126 nan 8.150 nan 0.000 0.444 261 A N -0.496 122.372 122.820 0.079 0.000 1.969 261 A HA 0.240 4.562 4.320 0.004 0.000 0.218 261 A C 2.389 180.075 177.584 0.171 0.000 1.169 261 A CA 1.816 53.953 52.037 0.167 0.000 0.635 261 A CB -0.786 18.442 19.000 0.380 0.000 0.810 261 A HN 1.061 nan 8.150 nan 0.000 0.445 262 A N -0.616 122.335 122.820 0.218 0.000 2.066 262 A HA 0.351 4.673 4.320 0.004 0.000 0.218 262 A C 2.205 179.736 177.584 -0.087 0.000 1.157 262 A CA 1.479 53.600 52.037 0.140 0.000 0.670 262 A CB -0.513 18.597 19.000 0.184 0.000 0.804 262 A HN 0.935 nan 8.150 nan 0.000 0.453 263 A N -0.667 122.010 122.820 -0.238 0.000 2.178 263 A HA 0.087 4.409 4.320 0.004 0.000 0.211 263 A C 1.298 178.792 177.584 -0.150 0.000 1.157 263 A CA 0.712 52.456 52.037 -0.488 0.000 0.780 263 A CB -0.067 18.497 19.000 -0.726 0.000 0.828 263 A HN 0.459 nan 8.150 nan 0.000 0.476 264 N N 0.266 118.917 118.700 -0.082 0.000 2.200 264 N HA 0.130 4.872 4.740 0.004 0.000 0.224 264 N C -0.786 174.693 175.510 -0.052 0.000 1.179 264 N CA 0.022 53.046 53.050 -0.043 0.000 0.877 264 N CB 0.500 38.966 38.487 -0.035 0.000 1.072 264 N HN 0.391 nan 8.380 nan 0.000 0.519 265 N N -0.279 118.383 118.700 -0.064 0.000 2.774 265 N HA 0.257 4.999 4.740 0.004 0.000 0.264 265 N C -0.995 174.458 175.510 -0.095 0.000 1.415 265 N CA -0.239 52.755 53.050 -0.094 0.000 0.815 265 N CB 1.516 39.923 38.487 -0.133 0.000 1.514 265 N HN -0.271 nan 8.380 nan 0.000 0.523 266 T N 0.896 115.386 114.554 -0.106 0.000 2.891 266 T HA 0.256 4.609 4.350 0.004 0.000 0.315 266 T C 0.226 174.852 174.700 -0.124 0.000 1.054 266 T CA -0.398 61.645 62.100 -0.095 0.000 0.958 266 T CB 0.067 68.895 68.868 -0.066 0.000 1.008 266 T HN 0.127 nan 8.240 nan 0.000 0.521 267 V N 5.117 124.940 119.914 -0.152 0.000 2.446 267 V HA 0.058 4.180 4.120 0.004 0.000 0.276 267 V C 1.498 177.538 176.094 -0.088 0.000 1.030 267 V CA 0.022 62.205 62.300 -0.196 0.000 1.033 267 V CB 0.723 32.448 31.823 -0.164 0.000 0.993 267 V HN 0.832 nan 8.190 nan 0.000 0.477 268 V N 2.135 122.035 119.914 -0.023 0.000 3.621 268 V HA 0.760 4.882 4.120 0.004 0.000 0.285 268 V C 0.712 176.978 176.094 0.287 0.000 1.346 268 V CA 0.805 63.201 62.300 0.160 0.000 1.104 268 V CB -0.184 31.815 31.823 0.292 0.000 0.913 268 V HN 1.093 nan 8.190 nan 0.000 0.432 269 G N -0.333 108.512 108.800 0.075 0.000 2.321 269 G HA2 0.486 4.448 3.960 0.004 0.000 0.298 269 G HA3 0.486 4.448 3.960 0.004 0.000 0.298 269 G C -2.054 172.650 174.900 -0.326 0.000 1.385 269 G CA -0.136 44.974 45.100 0.016 0.000 0.856 269 G HN 0.827 nan 8.290 nan 0.000 0.584 270 L N 0.266 121.294 121.223 -0.324 0.000 2.545 270 L HA 0.735 5.077 4.340 0.004 0.000 0.258 270 L C -1.859 174.939 176.870 -0.121 0.000 0.942 270 L CA -0.838 53.819 54.840 -0.304 0.000 0.855 270 L CB 2.433 44.495 42.059 0.006 0.000 1.374 270 L HN 0.951 nan 8.230 nan 0.000 0.411 271 D N 3.819 124.197 120.400 -0.037 0.000 2.433 271 D HA 0.480 5.123 4.640 0.004 0.000 0.236 271 D C -1.444 174.913 176.300 0.095 0.000 1.026 271 D CA -0.532 53.567 54.000 0.165 0.000 0.884 271 D CB 2.302 43.297 40.800 0.326 0.000 1.384 271 D HN 0.444 nan 8.370 nan 0.000 0.477 272 L N 2.563 123.834 121.223 0.080 0.000 2.377 272 L HA 0.587 4.929 4.340 0.004 0.000 0.270 272 L C -1.050 175.845 176.870 0.041 0.000 0.991 272 L CA -0.734 54.138 54.840 0.054 0.000 0.851 272 L CB 0.656 42.743 42.059 0.047 0.000 1.218 272 L HN 0.643 nan 8.230 nan 0.000 0.420 273 V N 2.137 122.044 119.914 -0.011 0.000 3.113 273 V HA 0.736 4.858 4.120 0.004 0.000 0.316 273 V C 0.233 176.319 176.094 -0.012 0.000 1.125 273 V CA -0.560 61.718 62.300 -0.035 0.000 1.026 273 V CB 1.979 33.708 31.823 -0.156 0.000 1.080 273 V HN 0.742 nan 8.190 nan 0.000 0.444 274 E N -0.570 119.648 120.200 0.029 0.000 3.628 274 E HA -0.184 4.168 4.350 0.004 0.000 0.309 274 E C -0.182 176.465 176.600 0.078 0.000 0.839 274 E CA 0.908 57.348 56.400 0.067 0.000 1.123 274 E CB -1.051 28.700 29.700 0.084 0.000 1.568 274 E HN 0.770 nan 8.360 nan 0.000 0.440 275 L N 0.695 121.963 121.223 0.075 0.000 2.367 275 L HA 0.332 4.675 4.340 0.004 0.000 0.275 275 L C 0.236 177.154 176.870 0.080 0.000 1.129 275 L CA 0.435 55.324 54.840 0.081 0.000 0.839 275 L CB 0.567 42.675 42.059 0.081 0.000 1.133 275 L HN 0.139 nan 8.230 nan 0.000 0.453 276 A N 6.724 129.591 122.820 0.079 0.000 2.709 276 A HA 0.494 4.816 4.320 0.004 0.000 0.332 276 A C -2.034 175.602 177.584 0.087 0.000 1.241 276 A CA -1.263 50.824 52.037 0.083 0.000 0.782 276 A CB 0.675 19.708 19.000 0.054 0.000 1.109 276 A HN 0.604 nan 8.150 nan 0.000 0.472 277 P HA -0.205 nan 4.420 nan 0.000 0.216 277 P C 1.367 178.700 177.300 0.054 0.000 1.150 277 P CA 1.581 64.730 63.100 0.081 0.000 0.843 277 P CB 0.077 31.835 31.700 0.097 0.000 0.787 278 N N 0.027 118.775 118.700 0.080 0.000 2.443 278 N HA -0.124 4.618 4.740 0.004 0.000 0.184 278 N C 1.248 176.772 175.510 0.023 0.000 1.037 278 N CA 1.074 54.149 53.050 0.041 0.000 0.896 278 N CB -1.108 37.433 38.487 0.090 0.000 0.959 278 N HN 0.266 nan 8.380 nan 0.000 0.442 279 L N -0.535 120.705 121.223 0.029 0.000 2.607 279 L HA 0.211 4.553 4.340 0.004 0.000 0.228 279 L C -0.090 176.790 176.870 0.016 0.000 1.123 279 L CA 0.048 54.895 54.840 0.011 0.000 0.890 279 L CB -0.010 42.052 42.059 0.005 0.000 1.103 279 L HN -0.035 nan 8.230 nan 0.000 0.468 280 D N 0.492 120.902 120.400 0.018 0.000 2.363 280 D HA 0.172 4.814 4.640 0.004 0.000 0.258 280 D C -1.763 174.540 176.300 0.006 0.000 1.259 280 D CA -1.680 52.329 54.000 0.015 0.000 0.921 280 D CB 1.456 42.269 40.800 0.021 0.000 1.201 280 D HN -0.151 nan 8.370 nan 0.000 0.524 281 P HA -0.076 nan 4.420 nan 0.000 0.234 281 P C 1.071 178.366 177.300 -0.008 0.000 1.167 281 P CA 0.702 63.797 63.100 -0.008 0.000 0.763 281 P CB 0.035 31.729 31.700 -0.010 0.000 0.835 282 T N -4.945 109.607 114.554 -0.004 0.000 3.067 282 T HA 0.226 4.579 4.350 0.004 0.000 0.257 282 T C 1.704 176.400 174.700 -0.007 0.000 1.105 282 T CA 0.882 62.978 62.100 -0.006 0.000 1.104 282 T CB -1.017 67.848 68.868 -0.004 0.000 0.925 282 T HN 0.198 nan 8.240 nan 0.000 0.498 283 G N 2.637 111.435 108.800 -0.003 0.000 2.189 283 G HA2 -0.424 3.538 3.960 0.004 0.000 0.267 283 G HA3 -0.424 3.538 3.960 0.004 0.000 0.267 283 G C 1.074 175.972 174.900 -0.004 0.000 0.975 283 G CA 0.795 45.895 45.100 -0.001 0.000 0.644 283 G HN 0.837 nan 8.290 nan 0.000 0.537 284 R N 0.213 120.708 120.500 -0.008 0.000 2.115 284 R HA 0.132 4.474 4.340 0.004 0.000 0.230 284 R C 2.332 178.621 176.300 -0.018 0.000 1.111 284 R CA 1.787 57.875 56.100 -0.020 0.000 0.976 284 R CB -0.629 29.656 30.300 -0.026 0.000 0.870 284 R HN 0.286 nan 8.270 nan 0.000 0.445 285 S N 1.831 117.530 115.700 -0.002 0.000 2.353 285 S HA -0.184 4.288 4.470 0.004 0.000 0.222 285 S C 1.825 176.430 174.600 0.008 0.000 1.035 285 S CA 1.810 60.013 58.200 0.004 0.000 1.025 285 S CB -0.225 62.990 63.200 0.026 0.000 0.902 285 S HN 0.634 nan 8.310 nan 0.000 0.440 286 E N 1.500 121.714 120.200 0.023 0.000 2.152 286 E HA -0.067 4.285 4.350 0.004 0.000 0.192 286 E C 2.073 178.691 176.600 0.029 0.000 0.983 286 E CA 0.720 57.144 56.400 0.039 0.000 0.818 286 E CB -0.632 29.099 29.700 0.052 0.000 0.758 286 E HN 0.447 nan 8.360 nan 0.000 0.467 287 L N 0.075 121.301 121.223 0.004 0.000 2.046 287 L HA -0.168 4.174 4.340 0.004 0.000 0.208 287 L C 2.577 179.429 176.870 -0.030 0.000 1.077 287 L CA 0.732 55.563 54.840 -0.014 0.000 0.747 287 L CB -0.337 41.703 42.059 -0.030 0.000 0.896 287 L HN 0.098 nan 8.230 nan 0.000 0.432 288 L N -1.270 119.925 121.223 -0.046 0.000 2.109 288 L HA -0.118 4.225 4.340 0.004 0.000 0.207 288 L C 2.398 179.285 176.870 0.029 0.000 1.086 288 L CA 1.465 56.267 54.840 -0.064 0.000 0.760 288 L CB -0.478 41.521 42.059 -0.101 0.000 0.910 288 L HN 0.216 nan 8.230 nan 0.000 0.437 289 M N -1.436 118.167 119.600 0.006 0.000 2.349 289 M HA 0.010 4.492 4.480 0.004 0.000 0.266 289 M C 2.361 178.716 176.300 0.093 0.000 1.076 289 M CA 1.262 56.574 55.300 0.020 0.000 1.126 289 M CB -1.230 31.382 32.600 0.019 0.000 1.392 289 M HN 0.269 nan 8.290 nan 0.000 0.440 290 A N 0.275 123.157 122.820 0.104 0.000 1.898 290 A HA -0.165 4.157 4.320 0.004 0.000 0.216 290 A C 2.364 180.018 177.584 0.116 0.000 1.181 290 A CA 1.639 53.772 52.037 0.161 0.000 0.620 290 A CB -0.646 18.413 19.000 0.098 0.000 0.819 290 A HN 0.469 nan 8.150 nan 0.000 0.442 291 R N -0.692 119.843 120.500 0.058 0.000 2.092 291 R HA -0.107 4.236 4.340 0.004 0.000 0.231 291 R C 2.026 178.391 176.300 0.108 0.000 1.119 291 R CA 1.553 57.669 56.100 0.027 0.000 0.970 291 R CB -0.444 29.832 30.300 -0.040 0.000 0.864 291 R HN 0.408 nan 8.270 nan 0.000 0.440 292 L N 0.722 122.055 121.223 0.185 0.000 2.013 292 L HA -0.195 4.147 4.340 0.004 0.000 0.212 292 L C 2.195 179.098 176.870 0.055 0.000 1.073 292 L CA 1.633 56.521 54.840 0.081 0.000 0.753 292 L CB -0.410 41.615 42.059 -0.056 0.000 0.890 292 L HN 0.027 nan 8.230 nan 0.000 0.432 293 V N -0.664 119.322 119.914 0.120 0.000 2.255 293 V HA -0.349 3.773 4.120 0.004 0.000 0.247 293 V C 2.588 178.812 176.094 0.217 0.000 1.051 293 V CA 2.046 64.454 62.300 0.179 0.000 1.018 293 V CB -0.610 31.395 31.823 0.304 0.000 0.641 293 V HN 0.425 nan 8.190 nan 0.000 0.445 294 M N -0.415 119.306 119.600 0.202 0.000 2.108 294 M HA -0.193 4.289 4.480 0.004 0.000 0.261 294 M C 2.191 178.515 176.300 0.040 0.000 1.066 294 M CA 1.797 57.188 55.300 0.151 0.000 1.107 294 M CB -1.317 31.293 32.600 0.016 0.000 1.356 294 M HN 0.520 nan 8.290 nan 0.000 0.406 295 E N -0.407 119.769 120.200 -0.041 0.000 2.150 295 E HA -0.140 4.212 4.350 0.004 0.000 0.193 295 E C 1.676 178.295 176.600 0.032 0.000 0.985 295 E CA 1.557 57.924 56.400 -0.054 0.000 0.814 295 E CB 0.200 29.891 29.700 -0.014 0.000 0.752 295 E HN 0.434 nan 8.360 nan 0.000 0.466 296 T N 1.191 115.772 114.554 0.045 0.000 2.777 296 T HA -0.097 4.255 4.350 0.004 0.000 0.266 296 T C 1.821 176.619 174.700 0.163 0.000 1.040 296 T CA 0.981 63.107 62.100 0.043 0.000 1.141 296 T CB -0.132 68.720 68.868 -0.026 0.000 0.868 296 T HN 0.161 nan 8.240 nan 0.000 0.444 297 L N 0.432 121.800 121.223 0.242 0.000 2.083 297 L HA -0.129 4.213 4.340 0.004 0.000 0.209 297 L C 2.900 180.022 176.870 0.420 0.000 1.083 297 L CA 0.837 55.910 54.840 0.389 0.000 0.752 297 L CB -0.776 41.551 42.059 0.448 0.000 0.899 297 L HN 0.387 nan 8.230 nan 0.000 0.433 298 C N -0.139 119.337 119.300 0.294 0.000 2.413 298 C HA -0.146 4.316 4.460 0.004 0.000 0.276 298 C C 2.786 177.944 174.990 0.279 0.000 1.236 298 C CA 0.647 59.828 59.018 0.271 0.000 1.735 298 C CB -0.683 27.149 27.740 0.153 0.000 2.031 298 C HN 0.511 nan 8.230 nan 0.000 0.474 299 E N 0.504 120.836 120.200 0.220 0.000 2.051 299 E HA -0.148 4.204 4.350 0.004 0.000 0.192 299 E C 2.303 179.062 176.600 0.265 0.000 0.991 299 E CA 1.088 57.617 56.400 0.214 0.000 0.799 299 E CB -0.797 28.963 29.700 0.100 0.000 0.748 299 E HN 0.503 nan 8.360 nan 0.000 0.449 300 V N 0.794 120.849 119.914 0.234 0.000 2.255 300 V HA -0.246 3.876 4.120 0.004 0.000 0.247 300 V C 2.080 178.209 176.094 0.058 0.000 1.051 300 V CA 1.815 64.194 62.300 0.133 0.000 1.018 300 V CB -0.603 31.276 31.823 0.093 0.000 0.641 300 V HN 0.136 nan 8.190 nan 0.000 0.445 301 F N -0.234 119.807 119.950 0.152 0.000 2.802 301 F HA 0.033 4.562 4.527 0.003 0.000 0.300 301 F C 1.738 177.604 175.800 0.109 0.000 1.168 301 F CA 0.706 58.776 58.000 0.116 0.000 1.433 301 F CB -0.297 38.760 39.000 0.094 0.000 1.115 301 F HN 0.173 nan 8.300 nan 0.000 0.582 302 D N -1.508 119.065 120.400 0.290 0.000 2.340 302 D HA 0.007 4.650 4.640 0.004 0.000 0.220 302 D C 0.028 176.198 176.300 -0.218 0.000 1.039 302 D CA 0.738 54.796 54.000 0.095 0.000 0.866 302 D CB -0.118 40.763 40.800 0.136 0.000 0.913 302 D HN 0.270 nan 8.370 nan 0.000 0.523 303 H N -1.454 117.644 119.070 0.047 0.000 2.947 303 H HA 0.311 4.869 4.556 0.003 0.000 0.222 303 H C -0.894 174.416 175.328 -0.030 0.000 1.414 303 H CA -0.396 55.660 56.048 0.013 0.000 1.224 303 H CB 0.254 30.025 29.762 0.015 0.000 2.100 303 H HN -0.236 nan 8.280 nan 0.000 0.524 304 V N 2.194 122.126 119.914 0.031 0.000 2.407 304 V HA 0.313 4.435 4.120 0.004 0.000 0.278 304 V C -0.178 175.911 176.094 -0.008 0.000 1.037 304 V CA -0.522 61.758 62.300 -0.032 0.000 0.900 304 V CB 1.036 32.812 31.823 -0.079 0.000 0.983 304 V HN 0.222 nan 8.190 nan 0.000 0.459 305 L N 0.000 121.214 121.223 -0.016 0.000 2.949 305 L HA 0.000 4.342 4.340 0.004 0.000 0.249 305 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 305 L CB 0.000 42.057 42.059 -0.002 0.000 0.961 305 L HN 0.000 nan 8.230 nan 0.000 0.502