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 2fqf_1_A DATA FIRST_RESID 31 DATA SEQUENCE RPTLPIPDLL TTDARNRIQL TIGAGQSTFG GKTATTWGYN GNLLGPAVKL DATA SEQUENCE QRGKAVTVDI YNQLTEETTL HWHGLEVPGE VDGGPQGIIP PGGKRSVTLN DATA SEQUENCE VDQPAATCWF HPHQHGKTGR QVAMGLAGLV VIEDDEILKL MLPKQWGIDD DATA SEQUENCE VPVIVQDKKF SADGQIDYQL DVMTAAVGWF GDTLLTNGAI YPQHAAPRGW DATA SEQUENCE LRLRLLNGCN ARSLNFATSD NRPLYVIASD GGLLPEPVKV SELPVLMGER DATA SEQUENCE FEVLVEVNDN KPFDLVTLPV SQMGMAIAPF DKPHPVMRIQ PIAISASGAL DATA SEQUENCE PDTLSSLPAL PSLEGLTVRK LQLSMDPMLD MMGMQMLMEK YGDQAMAGMD DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XFDFHHANKI NGQAFDMNKP MFAAAKGQYE DATA SEQUENCE RWVISGVGDM MLHPFHIHGT QFRILSENGK PPAAHRAGWK DTVKVEGNVS DATA SEQUENCE EVLVKFNHDA PKEHAYMAHC HLLEHEDTGM MLGFTV 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 31 R HA 0.000 nan 4.340 nan 0.000 0.208 31 R C 0.000 176.229 176.300 -0.119 0.000 0.893 31 R CA 0.000 55.992 56.100 -0.179 0.000 0.921 31 R CB 0.000 30.096 30.300 -0.340 0.000 0.687 32 P HA 0.053 nan 4.420 nan 0.000 0.269 32 P C -0.040 177.223 177.300 -0.061 0.000 1.209 32 P CA -0.083 62.983 63.100 -0.056 0.000 0.776 32 P CB 0.287 31.971 31.700 -0.028 0.000 0.876 33 T N -0.140 114.386 114.554 -0.046 0.000 2.918 33 T HA 0.184 4.533 4.350 -0.003 0.000 0.302 33 T C 0.376 175.073 174.700 -0.004 0.000 1.045 33 T CA -0.892 61.186 62.100 -0.037 0.000 1.114 33 T CB 0.291 69.135 68.868 -0.040 0.000 0.965 33 T HN 0.316 nan 8.240 nan 0.000 0.540 34 L N 4.449 125.685 121.223 0.022 0.000 2.534 34 L HA 0.348 4.687 4.340 -0.003 0.000 0.271 34 L C -2.331 174.560 176.870 0.035 0.000 1.178 34 L CA -1.313 53.550 54.840 0.038 0.000 0.907 34 L CB -0.336 41.755 42.059 0.053 0.000 1.164 34 L HN 0.523 nan 8.230 nan 0.000 0.482 35 P HA 0.179 nan 4.420 nan 0.000 0.271 35 P C -1.023 176.293 177.300 0.027 0.000 1.216 35 P CA -0.013 63.110 63.100 0.038 0.000 0.776 35 P CB 0.509 32.240 31.700 0.052 0.000 0.881 36 I N 3.986 124.579 120.570 0.039 0.000 2.382 36 I HA 0.269 4.438 4.170 -0.003 0.000 0.285 36 I C -2.170 174.034 176.117 0.144 0.000 1.007 36 I CA -2.925 58.389 61.300 0.023 0.000 1.142 36 I CB 0.793 38.774 38.000 -0.033 0.000 1.289 36 I HN 0.149 nan 8.210 nan 0.000 0.453 37 P HA 0.034 nan 4.420 nan 0.000 0.262 37 P C -0.465 177.082 177.300 0.411 0.000 1.182 37 P CA 0.061 63.331 63.100 0.284 0.000 0.761 37 P CB 0.468 32.353 31.700 0.309 0.000 0.795 38 D N 1.972 122.541 120.400 0.281 0.000 2.424 38 D HA 0.037 4.675 4.640 -0.003 0.000 0.244 38 D C 0.094 176.480 176.300 0.144 0.000 1.134 38 D CA 0.093 54.232 54.000 0.231 0.000 0.881 38 D CB 0.412 41.302 40.800 0.149 0.000 1.191 38 D HN 0.136 nan 8.370 nan 0.000 0.445 39 L N 3.691 124.905 121.223 -0.015 0.000 2.315 39 L HA 0.196 4.534 4.340 -0.003 0.000 0.283 39 L C -0.883 175.907 176.870 -0.134 0.000 1.089 39 L CA -0.298 54.355 54.840 -0.311 0.000 0.833 39 L CB 0.444 42.082 42.059 -0.701 0.000 1.170 39 L HN 0.223 nan 8.230 nan 0.000 0.442 40 L N 5.884 127.055 121.223 -0.087 0.000 2.298 40 L HA 0.633 4.972 4.340 -0.003 0.000 0.284 40 L C 0.088 176.927 176.870 -0.051 0.000 1.013 40 L CA 0.082 54.906 54.840 -0.027 0.000 0.824 40 L CB 1.353 43.435 42.059 0.038 0.000 1.221 40 L HN 0.791 nan 8.230 nan 0.000 0.418 41 T N 0.255 114.778 114.554 -0.051 0.000 2.949 41 T HA 0.647 4.995 4.350 -0.003 0.000 0.287 41 T C 0.254 174.928 174.700 -0.044 0.000 1.034 41 T CA -0.163 61.902 62.100 -0.059 0.000 1.018 41 T CB 1.047 69.876 68.868 -0.065 0.000 1.135 41 T HN 0.727 nan 8.240 nan 0.000 0.532 42 T N 0.530 115.053 114.554 -0.052 0.000 2.903 42 T HA 0.326 4.675 4.350 -0.003 0.000 0.314 42 T C 0.123 174.805 174.700 -0.031 0.000 1.078 42 T CA -0.548 61.525 62.100 -0.045 0.000 1.114 42 T CB -0.037 68.798 68.868 -0.055 0.000 0.987 42 T HN 0.866 nan 8.240 nan 0.000 0.548 43 D N 1.070 121.456 120.400 -0.023 0.000 2.478 43 D HA 0.444 5.082 4.640 -0.003 0.000 0.274 43 D C 1.520 177.809 176.300 -0.018 0.000 1.234 43 D CA -0.435 53.556 54.000 -0.015 0.000 1.069 43 D CB -0.056 40.740 40.800 -0.007 0.000 1.113 43 D HN 0.567 nan 8.370 nan 0.000 0.571 44 A N -0.909 121.903 122.820 -0.014 0.000 2.125 44 A HA -0.117 4.201 4.320 -0.003 0.000 0.219 44 A C 1.837 179.411 177.584 -0.016 0.000 1.156 44 A CA 0.987 53.016 52.037 -0.014 0.000 0.671 44 A CB -0.578 18.416 19.000 -0.010 0.000 0.794 44 A HN 0.479 nan 8.150 nan 0.000 0.459 45 R N -0.768 119.723 120.500 -0.016 0.000 2.552 45 R HA 0.132 4.471 4.340 -0.003 0.000 0.314 45 R C -0.335 175.950 176.300 -0.026 0.000 1.041 45 R CA -0.144 55.945 56.100 -0.018 0.000 1.076 45 R CB 0.166 30.459 30.300 -0.012 0.000 1.290 45 R HN 0.404 nan 8.270 nan 0.000 0.563 46 N N 1.625 120.306 118.700 -0.031 0.000 2.735 46 N HA -0.198 4.541 4.740 -0.003 0.000 0.248 46 N C -0.929 174.552 175.510 -0.049 0.000 1.083 46 N CA 1.132 54.155 53.050 -0.044 0.000 0.703 46 N CB -0.680 37.777 38.487 -0.051 0.000 1.005 46 N HN 0.366 nan 8.380 nan 0.000 0.550 47 R N -0.110 120.370 120.500 -0.034 0.000 2.778 47 R HA 0.744 5.082 4.340 -0.003 0.000 0.277 47 R C 0.112 176.400 176.300 -0.019 0.000 0.977 47 R CA -0.669 55.414 56.100 -0.028 0.000 0.950 47 R CB 1.686 31.983 30.300 -0.006 0.000 1.165 47 R HN 0.047 nan 8.270 nan 0.000 0.474 48 I N 1.390 121.951 120.570 -0.014 0.000 2.582 48 I HA 0.222 4.390 4.170 -0.003 0.000 0.292 48 I C -0.475 175.674 176.117 0.053 0.000 1.066 48 I CA -0.720 60.584 61.300 0.006 0.000 1.053 48 I CB 2.387 40.374 38.000 -0.022 0.000 1.241 48 I HN 0.302 nan 8.210 nan 0.000 0.421 49 Q N 6.450 126.302 119.800 0.086 0.000 2.307 49 Q HA 0.628 4.966 4.340 -0.003 0.000 0.262 49 Q C -1.341 174.752 176.000 0.154 0.000 0.961 49 Q CA -0.670 55.231 55.803 0.163 0.000 0.882 49 Q CB 2.723 31.552 28.738 0.151 0.000 1.264 49 Q HN 0.493 nan 8.270 nan 0.000 0.446 50 L N 2.021 123.365 121.223 0.202 0.000 2.349 50 L HA 0.488 4.827 4.340 -0.003 0.000 0.278 50 L C -0.400 176.645 176.870 0.291 0.000 0.996 50 L CA -0.557 54.405 54.840 0.204 0.000 0.825 50 L CB 2.122 44.239 42.059 0.098 0.000 1.243 50 L HN 0.480 nan 8.230 nan 0.000 0.412 51 T N 4.154 118.859 114.554 0.251 0.000 2.779 51 T HA 0.572 4.920 4.350 -0.003 0.000 0.280 51 T C -0.030 174.784 174.700 0.189 0.000 0.987 51 T CA -0.293 61.932 62.100 0.208 0.000 0.966 51 T CB 1.101 70.016 68.868 0.078 0.000 0.933 51 T HN 0.270 nan 8.240 nan 0.000 0.442 52 I N 2.917 123.570 120.570 0.138 0.000 2.315 52 I HA 0.660 4.828 4.170 -0.003 0.000 0.291 52 I C 0.803 176.848 176.117 -0.120 0.000 1.006 52 I CA -0.353 60.945 61.300 -0.003 0.000 1.265 52 I CB 1.092 39.088 38.000 -0.007 0.000 1.387 52 I HN 0.722 nan 8.210 nan 0.000 0.475 53 G N 3.977 112.673 108.800 -0.173 0.000 2.698 53 G HA2 0.688 4.647 3.960 -0.003 0.000 0.293 53 G HA3 0.688 4.647 3.960 -0.003 0.000 0.293 53 G C -1.611 173.181 174.900 -0.179 0.000 1.437 53 G CA -0.658 44.332 45.100 -0.185 0.000 0.852 53 G HN 0.734 nan 8.290 nan 0.000 0.499 54 A N -0.538 122.176 122.820 -0.178 0.000 2.310 54 A HA 0.968 5.286 4.320 -0.003 0.000 0.299 54 A C 0.731 178.363 177.584 0.080 0.000 1.147 54 A CA 0.448 52.488 52.037 0.006 0.000 0.818 54 A CB 1.192 20.195 19.000 0.005 0.000 1.096 54 A HN 2.014 nan 8.150 nan 0.000 0.495 55 G N 0.100 108.994 108.800 0.156 0.000 2.846 55 G HA2 0.568 4.527 3.960 -0.003 0.000 0.299 55 G HA3 0.568 4.527 3.960 -0.003 0.000 0.299 55 G C -1.665 173.309 174.900 0.124 0.000 1.242 55 G CA -0.347 44.818 45.100 0.109 0.000 0.800 55 G HN 0.616 nan 8.290 nan 0.000 0.538 56 Q N -0.190 119.661 119.800 0.085 0.000 2.356 56 Q HA 0.729 5.068 4.340 -0.003 0.000 0.270 56 Q C -0.989 175.025 176.000 0.023 0.000 1.058 56 Q CA -0.480 55.364 55.803 0.068 0.000 0.802 56 Q CB 2.102 30.864 28.738 0.041 0.000 1.303 56 Q HN 0.466 nan 8.270 nan 0.000 0.444 57 S N 0.140 115.835 115.700 -0.009 0.000 2.671 57 S HA 0.725 5.193 4.470 -0.003 0.000 0.299 57 S C -0.732 173.653 174.600 -0.358 0.000 1.116 57 S CA -0.559 57.516 58.200 -0.209 0.000 0.912 57 S CB 1.905 64.933 63.200 -0.286 0.000 1.130 57 S HN 0.452 nan 8.310 nan 0.000 0.501 58 T N 2.186 116.405 114.554 -0.558 0.000 2.792 58 T HA 0.636 4.985 4.350 -0.003 0.000 0.280 58 T C -1.437 172.826 174.700 -0.729 0.000 0.990 58 T CA -0.220 61.606 62.100 -0.457 0.000 0.960 58 T CB 0.113 68.846 68.868 -0.225 0.000 0.939 58 T HN 0.353 nan 8.240 nan 0.000 0.439 59 F N 0.997 120.865 119.950 -0.137 0.000 2.477 59 F HA 0.552 5.078 4.527 -0.001 0.000 0.335 59 F C 1.164 176.835 175.800 -0.216 0.000 1.130 59 F CA -0.949 56.924 58.000 -0.212 0.000 0.948 59 F CB 1.572 40.282 39.000 -0.483 0.000 1.154 59 F HN 0.802 nan 8.300 nan 0.000 0.439 60 G N 1.770 110.584 108.800 0.024 0.000 2.390 60 G HA2 0.070 4.029 3.960 -0.003 0.000 0.299 60 G HA3 0.070 4.029 3.960 -0.003 0.000 0.299 60 G C 1.156 176.041 174.900 -0.024 0.000 1.002 60 G CA 0.718 45.816 45.100 -0.002 0.000 0.979 60 G HN 1.907 nan 8.290 nan 0.000 0.513 61 G N -1.373 107.405 108.800 -0.037 0.000 2.189 61 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.267 61 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.267 61 G C 0.362 175.240 174.900 -0.036 0.000 0.975 61 G CA 1.398 46.475 45.100 -0.037 0.000 0.644 61 G HN 1.557 nan 8.290 nan 0.000 0.537 62 K N 1.502 121.877 120.400 -0.043 0.000 2.323 62 K HA 0.612 4.931 4.320 -0.003 0.000 0.259 62 K C 0.631 177.223 176.600 -0.014 0.000 0.947 62 K CA 0.058 56.331 56.287 -0.024 0.000 0.819 62 K CB 1.046 33.531 32.500 -0.024 0.000 1.109 62 K HN 0.340 nan 8.250 nan 0.000 0.429 63 T N 1.031 115.589 114.554 0.006 0.000 2.907 63 T HA 0.665 5.013 4.350 -0.003 0.000 0.298 63 T C -0.094 174.668 174.700 0.103 0.000 1.017 63 T CA -0.646 61.467 62.100 0.021 0.000 1.118 63 T CB 1.172 70.050 68.868 0.017 0.000 0.948 63 T HN 0.528 nan 8.240 nan 0.000 0.531 64 A N 2.789 125.706 122.820 0.163 0.000 2.414 64 A HA 0.650 4.969 4.320 -0.003 0.000 0.306 64 A C 0.293 178.010 177.584 0.221 0.000 1.054 64 A CA -0.980 51.220 52.037 0.272 0.000 0.724 64 A CB 1.277 20.606 19.000 0.548 0.000 1.267 64 A HN 0.862 nan 8.150 nan 0.000 0.418 65 T N 2.907 117.570 114.554 0.182 0.000 2.817 65 T HA 0.459 4.807 4.350 -0.003 0.000 0.295 65 T C 0.614 175.416 174.700 0.169 0.000 0.958 65 T CA 0.965 63.165 62.100 0.166 0.000 1.157 65 T CB -0.217 68.739 68.868 0.147 0.000 0.898 65 T HN 0.981 nan 8.240 nan 0.000 0.536 66 T N 0.292 114.973 114.554 0.213 0.000 2.901 66 T HA 0.700 5.049 4.350 -0.003 0.000 0.293 66 T C -1.405 173.524 174.700 0.383 0.000 1.084 66 T CA -1.067 61.154 62.100 0.202 0.000 1.008 66 T CB 1.323 70.344 68.868 0.256 0.000 1.170 66 T HN 0.449 nan 8.240 nan 0.000 0.509 67 W N 0.007 121.313 121.300 0.010 0.000 2.627 67 W HA 0.802 5.461 4.660 -0.001 0.000 0.339 67 W C 0.369 176.838 176.519 -0.083 0.000 1.058 67 W CA -0.907 56.405 57.345 -0.056 0.000 1.223 67 W CB 1.854 31.250 29.460 -0.107 0.000 1.389 67 W HN 1.240 nan 8.180 nan 0.000 0.541 68 G N 0.725 109.571 108.800 0.077 0.000 2.684 68 G HA2 0.598 4.557 3.960 -0.003 0.000 0.290 68 G HA3 0.598 4.557 3.960 -0.003 0.000 0.290 68 G C -2.514 172.305 174.900 -0.136 0.000 1.425 68 G CA -0.817 44.270 45.100 -0.021 0.000 0.822 68 G HN 0.154 nan 8.290 nan 0.000 0.482 69 Y N 0.903 121.298 120.300 0.158 0.000 2.326 69 Y HA 0.282 4.830 4.550 -0.003 0.000 0.337 69 Y C 0.792 176.785 175.900 0.156 0.000 1.023 69 Y CA -0.875 57.333 58.100 0.179 0.000 1.143 69 Y CB 1.237 39.873 38.460 0.293 0.000 1.183 69 Y HN 0.495 nan 8.280 nan 0.000 0.485 70 N N 1.603 120.458 118.700 0.259 0.000 2.707 70 N HA -0.169 4.570 4.740 -0.003 0.000 0.253 70 N C -0.067 175.526 175.510 0.137 0.000 0.998 70 N CA 1.308 54.459 53.050 0.169 0.000 0.751 70 N CB -0.959 37.631 38.487 0.172 0.000 0.920 70 N HN 1.087 nan 8.380 nan 0.000 0.539 71 G N -1.228 107.639 108.800 0.113 0.000 2.324 71 G HA2 0.129 4.087 3.960 -0.003 0.000 0.293 71 G HA3 0.129 4.087 3.960 -0.003 0.000 0.293 71 G C 0.170 175.121 174.900 0.086 0.000 1.297 71 G CA -0.437 44.721 45.100 0.096 0.000 0.853 71 G HN 0.046 nan 8.290 nan 0.000 0.535 72 N N -1.135 117.616 118.700 0.085 0.000 2.416 72 N HA 0.146 4.885 4.740 -0.003 0.000 0.177 72 N C 0.166 175.754 175.510 0.129 0.000 1.036 72 N CA 0.887 53.994 53.050 0.094 0.000 0.901 72 N CB 0.443 38.972 38.487 0.071 0.000 0.976 72 N HN 0.478 nan 8.380 nan 0.000 0.444 73 L N -0.040 121.260 121.223 0.128 0.000 2.545 73 L HA 0.284 4.622 4.340 -0.003 0.000 0.258 73 L C -0.269 176.691 176.870 0.150 0.000 0.942 73 L CA -0.385 54.548 54.840 0.154 0.000 0.855 73 L CB 1.100 43.267 42.059 0.179 0.000 1.374 73 L HN -0.005 nan 8.230 nan 0.000 0.411 74 L N 1.769 123.083 121.223 0.152 0.000 7.140 74 L HA -0.068 4.270 4.340 -0.003 0.000 0.053 74 L C 0.570 177.579 176.870 0.232 0.000 1.700 74 L CA 1.314 56.256 54.840 0.170 0.000 1.567 74 L CB -1.757 40.394 42.059 0.154 0.000 2.821 74 L HN 1.066 nan 8.230 nan 0.000 1.118 75 G N -1.876 107.061 108.800 0.228 0.000 2.488 75 G HA2 0.596 4.555 3.960 -0.003 0.000 0.301 75 G HA3 0.596 4.555 3.960 -0.003 0.000 0.301 75 G C -3.162 171.883 174.900 0.243 0.000 1.339 75 G CA -0.041 45.242 45.100 0.304 0.000 0.803 75 G HN 0.442 nan 8.290 nan 0.000 0.482 76 P HA 0.512 nan 4.420 nan 0.000 0.279 76 P C -0.544 176.924 177.300 0.280 0.000 1.282 76 P CA -0.142 63.117 63.100 0.264 0.000 0.788 76 P CB 1.303 33.150 31.700 0.245 0.000 1.139 77 A N 0.897 123.852 122.820 0.224 0.000 2.341 77 A HA 0.403 4.722 4.320 -0.003 0.000 0.326 77 A C -0.095 177.539 177.584 0.082 0.000 1.402 77 A CA -0.643 51.498 52.037 0.174 0.000 0.957 77 A CB -0.388 18.663 19.000 0.087 0.000 1.151 77 A HN 0.285 nan 8.150 nan 0.000 0.533 78 V N 3.682 123.719 119.914 0.205 0.000 2.479 78 V HA 0.102 4.221 4.120 -0.003 0.000 0.281 78 V C 0.680 176.776 176.094 0.003 0.000 1.031 78 V CA 0.130 62.490 62.300 0.101 0.000 1.038 78 V CB 0.727 32.636 31.823 0.144 0.000 0.981 78 V HN 0.828 nan 8.190 nan 0.000 0.478 79 K N 6.052 126.405 120.400 -0.079 0.000 2.211 79 K HA 0.676 4.995 4.320 -0.003 0.000 0.275 79 K C -1.249 175.290 176.600 -0.102 0.000 1.024 79 K CA -0.549 55.668 56.287 -0.116 0.000 0.887 79 K CB 0.861 33.256 32.500 -0.175 0.000 1.084 79 K HN 0.608 nan 8.250 nan 0.000 0.463 80 L N 3.000 124.164 121.223 -0.097 0.000 2.354 80 L HA 0.409 4.747 4.340 -0.003 0.000 0.264 80 L C -0.547 176.270 176.870 -0.089 0.000 1.008 80 L CA -1.142 53.632 54.840 -0.110 0.000 0.819 80 L CB 2.234 44.209 42.059 -0.140 0.000 1.339 80 L HN 0.552 nan 8.230 nan 0.000 0.420 81 Q N 1.870 121.617 119.800 -0.088 0.000 2.312 81 Q HA 0.357 4.695 4.340 -0.003 0.000 0.263 81 Q C -0.734 175.223 176.000 -0.072 0.000 0.995 81 Q CA -0.740 55.022 55.803 -0.069 0.000 0.853 81 Q CB 2.804 31.507 28.738 -0.059 0.000 1.300 81 Q HN 0.451 nan 8.270 nan 0.000 0.448 82 R N 0.153 120.617 120.500 -0.060 0.000 2.502 82 R HA 0.175 4.513 4.340 -0.003 0.000 0.292 82 R C 0.755 177.024 176.300 -0.051 0.000 0.998 82 R CA 1.616 57.681 56.100 -0.058 0.000 1.056 82 R CB -0.124 30.148 30.300 -0.047 0.000 0.939 82 R HN 0.932 nan 8.270 nan 0.000 0.411 83 G N 3.013 111.781 108.800 -0.054 0.000 2.175 83 G HA2 -0.270 3.689 3.960 -0.003 0.000 0.244 83 G HA3 -0.270 3.689 3.960 -0.003 0.000 0.244 83 G C -0.275 174.594 174.900 -0.051 0.000 0.982 83 G CA 0.239 45.312 45.100 -0.044 0.000 0.641 83 G HN 0.559 nan 8.290 nan 0.000 0.527 84 K N 0.543 120.904 120.400 -0.066 0.000 2.376 84 K HA 0.722 5.040 4.320 -0.003 0.000 0.257 84 K C 0.335 176.878 176.600 -0.094 0.000 0.939 84 K CA 0.056 56.300 56.287 -0.071 0.000 0.809 84 K CB 1.858 34.318 32.500 -0.067 0.000 1.121 84 K HN 0.529 nan 8.250 nan 0.000 0.425 85 A N 2.214 124.980 122.820 -0.090 0.000 2.388 85 A HA 0.547 4.865 4.320 -0.003 0.000 0.257 85 A C -0.300 177.214 177.584 -0.118 0.000 1.095 85 A CA -0.426 51.545 52.037 -0.110 0.000 0.791 85 A CB 0.348 19.294 19.000 -0.091 0.000 1.029 85 A HN 0.564 nan 8.150 nan 0.000 0.489 86 V N -0.404 119.419 119.914 -0.153 0.000 2.925 86 V HA 0.836 4.955 4.120 -0.003 0.000 0.311 86 V C -0.395 175.601 176.094 -0.164 0.000 1.104 86 V CA -0.456 61.754 62.300 -0.150 0.000 0.954 86 V CB 1.693 33.413 31.823 -0.172 0.000 1.022 86 V HN 0.769 nan 8.190 nan 0.000 0.427 87 T N 3.456 117.935 114.554 -0.125 0.000 2.771 87 T HA 0.633 4.982 4.350 -0.003 0.000 0.281 87 T C -0.336 174.304 174.700 -0.099 0.000 0.982 87 T CA -0.325 61.706 62.100 -0.115 0.000 0.978 87 T CB 1.334 70.153 68.868 -0.081 0.000 0.930 87 T HN 0.775 nan 8.240 nan 0.000 0.447 88 V N 4.068 123.919 119.914 -0.105 0.000 2.370 88 V HA 0.295 4.414 4.120 -0.003 0.000 0.279 88 V C -0.124 175.952 176.094 -0.031 0.000 1.029 88 V CA -0.915 61.357 62.300 -0.047 0.000 0.870 88 V CB 1.322 33.145 31.823 0.001 0.000 0.984 88 V HN 0.801 nan 8.190 nan 0.000 0.451 89 D N 5.442 125.836 120.400 -0.010 0.000 2.347 89 D HA 0.443 5.082 4.640 -0.003 0.000 0.235 89 D C -0.267 175.969 176.300 -0.107 0.000 1.149 89 D CA 0.087 54.034 54.000 -0.087 0.000 0.850 89 D CB 1.794 42.587 40.800 -0.012 0.000 1.061 89 D HN 0.365 nan 8.370 nan 0.000 0.487 90 I N 2.687 123.123 120.570 -0.222 0.000 2.339 90 I HA 0.186 4.354 4.170 -0.003 0.000 0.290 90 I C -0.648 175.319 176.117 -0.250 0.000 0.994 90 I CA -0.834 60.400 61.300 -0.110 0.000 1.191 90 I CB 0.691 38.663 38.000 -0.046 0.000 1.343 90 I HN 0.149 nan 8.210 nan 0.000 0.458 91 Y N 4.454 124.770 120.300 0.027 0.000 2.402 91 Y HA 0.274 4.822 4.550 -0.003 0.000 0.332 91 Y C 0.385 176.287 175.900 0.004 0.000 0.960 91 Y CA -0.840 57.268 58.100 0.012 0.000 1.228 91 Y CB 0.705 39.172 38.460 0.011 0.000 1.120 91 Y HN 0.478 nan 8.280 nan 0.000 0.491 92 N N 3.226 121.974 118.700 0.080 0.000 2.415 92 N HA 0.024 4.762 4.740 -0.003 0.000 0.250 92 N C 0.201 175.710 175.510 -0.003 0.000 1.127 92 N CA 0.141 53.202 53.050 0.018 0.000 0.945 92 N CB 0.663 39.138 38.487 -0.019 0.000 1.196 92 N HN 0.562 nan 8.380 nan 0.000 0.499 93 Q N 2.687 122.467 119.800 -0.033 0.000 2.220 93 Q HA 0.239 4.577 4.340 -0.003 0.000 0.205 93 Q C 0.088 176.002 176.000 -0.143 0.000 0.865 93 Q CA -0.179 55.590 55.803 -0.058 0.000 0.960 93 Q CB 0.376 29.094 28.738 -0.033 0.000 1.097 93 Q HN 0.627 nan 8.270 nan 0.000 0.493 94 L N 0.280 121.369 121.223 -0.224 0.000 2.479 94 L HA 0.155 4.494 4.340 -0.003 0.000 0.248 94 L C 1.497 178.249 176.870 -0.197 0.000 1.205 94 L CA 0.135 54.770 54.840 -0.341 0.000 0.817 94 L CB 0.547 42.268 42.059 -0.564 0.000 1.162 94 L HN 0.038 nan 8.230 nan 0.000 0.486 95 T N -3.527 110.924 114.554 -0.171 0.000 3.122 95 T HA 0.159 4.508 4.350 -0.003 0.000 0.250 95 T C 0.095 174.760 174.700 -0.059 0.000 1.067 95 T CA -0.409 61.643 62.100 -0.080 0.000 0.966 95 T CB -0.364 68.482 68.868 -0.037 0.000 1.002 95 T HN 0.690 nan 8.240 nan 0.000 0.542 96 E N 0.269 120.411 120.200 -0.097 0.000 2.359 96 E HA 0.505 4.854 4.350 -0.003 0.000 0.266 96 E C -1.190 175.379 176.600 -0.052 0.000 0.920 96 E CA -1.172 55.203 56.400 -0.041 0.000 0.788 96 E CB 1.392 31.106 29.700 0.023 0.000 1.279 96 E HN 0.201 nan 8.360 nan 0.000 0.438 97 E N 0.368 120.564 120.200 -0.007 0.000 2.415 97 E HA 0.173 4.521 4.350 -0.003 0.000 0.262 97 E C -0.524 176.086 176.600 0.016 0.000 1.038 97 E CA 0.434 56.837 56.400 0.005 0.000 0.921 97 E CB 1.280 30.996 29.700 0.027 0.000 0.950 97 E HN 0.447 nan 8.360 nan 0.000 0.438 98 T N 0.394 114.960 114.554 0.021 0.000 2.762 98 T HA 0.452 4.800 4.350 -0.003 0.000 0.301 98 T C -1.115 173.623 174.700 0.064 0.000 1.299 98 T CA -0.491 61.640 62.100 0.052 0.000 1.005 98 T CB 1.734 70.621 68.868 0.033 0.000 1.377 98 T HN 0.595 nan 8.240 nan 0.000 0.504 99 T N 0.111 114.719 114.554 0.091 0.000 2.907 99 T HA 0.770 5.118 4.350 -0.003 0.000 0.290 99 T C -1.309 173.431 174.700 0.067 0.000 1.066 99 T CA -0.840 61.306 62.100 0.077 0.000 1.012 99 T CB 1.490 70.418 68.868 0.100 0.000 1.184 99 T HN 0.577 nan 8.240 nan 0.000 0.522 100 L N 2.168 123.381 121.223 -0.017 0.000 2.427 100 L HA 0.480 4.818 4.340 -0.003 0.000 0.264 100 L C -1.196 175.469 176.870 -0.342 0.000 0.989 100 L CA -0.792 53.935 54.840 -0.188 0.000 0.865 100 L CB 0.950 42.821 42.059 -0.314 0.000 1.209 100 L HN 0.974 nan 8.230 nan 0.000 0.430 101 H N 3.451 122.261 119.070 -0.433 0.000 2.527 101 H HA 0.325 4.880 4.556 -0.002 0.000 0.321 101 H C -1.496 173.465 175.328 -0.613 0.000 1.087 101 H CA -0.304 55.481 56.048 -0.438 0.000 1.337 101 H CB 0.765 30.338 29.762 -0.315 0.000 1.440 101 H HN 0.430 nan 8.280 nan 0.000 0.490 102 W N 5.560 126.455 121.300 -0.674 0.000 2.228 102 W HA 0.171 4.830 4.660 -0.002 0.000 0.364 102 W C 0.009 176.013 176.519 -0.859 0.000 0.917 102 W CA -0.809 56.185 57.345 -0.585 0.000 1.513 102 W CB -0.421 28.849 29.460 -0.316 0.000 1.494 102 W HN 0.696 nan 8.180 nan 0.000 0.346 103 H N 1.862 120.343 119.070 -0.981 0.000 3.026 103 H HA 0.351 4.905 4.556 -0.003 0.000 0.289 103 H C 1.405 176.648 175.328 -0.143 0.000 1.022 103 H CA 1.498 57.184 56.048 -0.604 0.000 1.477 103 H CB 0.320 29.687 29.762 -0.658 0.000 1.510 103 H HN 0.770 nan 8.280 nan 0.000 0.535 104 G N 3.781 112.612 108.800 0.052 0.000 2.238 104 G HA2 -0.252 3.707 3.960 -0.003 0.000 0.217 104 G HA3 -0.252 3.707 3.960 -0.003 0.000 0.217 104 G C -0.397 174.509 174.900 0.010 0.000 0.996 104 G CA -0.101 45.061 45.100 0.104 0.000 0.632 104 G HN 0.579 nan 8.290 nan 0.000 0.503 105 L N 1.895 123.111 121.223 -0.013 0.000 2.331 105 L HA 0.471 4.810 4.340 -0.003 0.000 0.278 105 L C 0.553 177.376 176.870 -0.079 0.000 1.106 105 L CA 0.064 54.867 54.840 -0.061 0.000 0.824 105 L CB 1.164 43.175 42.059 -0.080 0.000 1.142 105 L HN 0.242 nan 8.230 nan 0.000 0.443 106 E N 3.518 123.650 120.200 -0.114 0.000 1.861 106 E HA 0.362 4.711 4.350 -0.003 0.000 0.263 106 E C -0.809 175.566 176.600 -0.375 0.000 1.137 106 E CA -0.247 56.098 56.400 -0.092 0.000 0.944 106 E CB 0.543 30.244 29.700 0.002 0.000 1.092 106 E HN 0.417 nan 8.360 nan 0.000 0.420 107 V N 0.254 119.992 119.914 -0.294 0.000 3.078 107 V HA 0.630 4.748 4.120 -0.003 0.000 0.311 107 V C -2.819 173.245 176.094 -0.049 0.000 1.138 107 V CA -3.203 58.869 62.300 -0.379 0.000 1.007 107 V CB 1.833 33.516 31.823 -0.234 0.000 1.045 107 V HN 0.217 nan 8.190 nan 0.000 0.432 108 P HA 0.239 nan 4.420 nan 0.000 0.270 108 P C 1.124 178.433 177.300 0.015 0.000 1.223 108 P CA 0.669 63.815 63.100 0.077 0.000 0.785 108 P CB 0.728 32.434 31.700 0.010 0.000 0.923 109 G N 1.652 110.308 108.800 -0.240 0.000 2.450 109 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.220 109 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.220 109 G C 1.236 176.069 174.900 -0.113 0.000 1.130 109 G CA 0.567 45.482 45.100 -0.310 0.000 0.760 109 G HN 0.693 nan 8.290 nan 0.000 0.557 110 E N 0.988 121.109 120.200 -0.132 0.000 2.171 110 E HA -0.160 4.189 4.350 -0.003 0.000 0.197 110 E C 2.063 178.520 176.600 -0.238 0.000 0.997 110 E CA 1.928 58.174 56.400 -0.257 0.000 0.810 110 E CB -0.337 29.252 29.700 -0.185 0.000 0.738 110 E HN 0.610 nan 8.360 nan 0.000 0.467 111 V N -2.080 117.771 119.914 -0.104 0.000 3.427 111 V HA 0.193 4.312 4.120 -0.003 0.000 0.305 111 V C 1.293 177.455 176.094 0.113 0.000 1.412 111 V CA 0.515 62.793 62.300 -0.037 0.000 1.086 111 V CB 0.387 32.153 31.823 -0.094 0.000 0.964 111 V HN -0.054 nan 8.190 nan 0.000 0.439 112 D N 2.236 122.711 120.400 0.124 0.000 2.312 112 D HA 0.136 4.775 4.640 -0.003 0.000 0.211 112 D C 1.816 178.286 176.300 0.283 0.000 0.964 112 D CA 1.442 55.598 54.000 0.260 0.000 0.877 112 D CB -0.155 40.822 40.800 0.294 0.000 0.924 112 D HN 0.761 nan 8.370 nan 0.000 0.515 113 G N -0.421 108.468 108.800 0.148 0.000 2.246 113 G HA2 -0.184 3.775 3.960 -0.003 0.000 0.273 113 G HA3 -0.184 3.775 3.960 -0.003 0.000 0.273 113 G C 0.674 175.605 174.900 0.052 0.000 1.055 113 G CA 0.312 45.462 45.100 0.085 0.000 0.851 113 G HN 0.632 nan 8.290 nan 0.000 0.500 114 G N -0.108 108.691 108.800 -0.002 0.000 2.611 114 G HA2 0.585 4.543 3.960 -0.003 0.000 0.273 114 G HA3 0.585 4.543 3.960 -0.003 0.000 0.273 114 G C -0.147 174.753 174.900 -0.000 0.000 1.305 114 G CA -0.121 44.886 45.100 -0.155 0.000 1.010 114 G HN 0.144 nan 8.290 nan 0.000 0.509 115 P HA -0.117 nan 4.420 nan 0.000 0.223 115 P C 1.094 178.482 177.300 0.146 0.000 1.144 115 P CA 1.191 64.388 63.100 0.162 0.000 0.783 115 P CB 0.194 32.055 31.700 0.269 0.000 0.771 116 Q N -0.736 119.135 119.800 0.119 0.000 2.451 116 Q HA 0.113 4.451 4.340 -0.003 0.000 0.206 116 Q C 1.652 177.738 176.000 0.144 0.000 0.947 116 Q CA 0.523 56.393 55.803 0.111 0.000 0.937 116 Q CB -0.240 28.549 28.738 0.086 0.000 1.025 116 Q HN 0.220 nan 8.270 nan 0.000 0.511 117 G N 0.953 109.822 108.800 0.115 0.000 3.709 117 G HA2 0.182 4.141 3.960 -0.003 0.000 0.272 117 G HA3 0.182 4.141 3.960 -0.003 0.000 0.272 117 G C 0.181 175.115 174.900 0.056 0.000 1.259 117 G CA -0.432 44.714 45.100 0.078 0.000 1.512 117 G HN 0.094 nan 8.290 nan 0.000 0.625 118 I N 1.337 121.944 120.570 0.062 0.000 2.821 118 I HA -0.045 4.124 4.170 -0.003 0.000 0.294 118 I C 0.264 176.394 176.117 0.022 0.000 1.210 118 I CA 0.648 61.975 61.300 0.044 0.000 1.430 118 I CB 0.171 38.194 38.000 0.039 0.000 1.356 118 I HN 0.110 nan 8.210 nan 0.000 0.563 119 I N 8.765 129.343 120.570 0.015 0.000 2.354 119 I HA 0.268 4.437 4.170 -0.003 0.000 0.286 119 I C -2.156 173.957 176.117 -0.007 0.000 1.007 119 I CA -1.901 59.397 61.300 -0.004 0.000 1.167 119 I CB 1.532 39.526 38.000 -0.009 0.000 1.320 119 I HN 0.330 nan 8.210 nan 0.000 0.458 120 P HA 0.162 nan 4.420 nan 0.000 0.271 120 P C -2.552 174.737 177.300 -0.018 0.000 1.218 120 P CA -1.738 61.355 63.100 -0.011 0.000 0.780 120 P CB -0.309 31.386 31.700 -0.009 0.000 0.901 121 P HA -0.025 nan 4.420 nan 0.000 0.262 121 P C 0.987 178.274 177.300 -0.021 0.000 1.199 121 P CA 1.199 64.277 63.100 -0.036 0.000 0.763 121 P CB -0.279 31.398 31.700 -0.039 0.000 0.790 122 G N 2.261 111.052 108.800 -0.015 0.000 2.199 122 G HA2 -0.168 3.791 3.960 -0.003 0.000 0.254 122 G HA3 -0.168 3.791 3.960 -0.003 0.000 0.254 122 G C 0.489 175.404 174.900 0.025 0.000 0.982 122 G CA -0.110 44.995 45.100 0.008 0.000 0.632 122 G HN 0.883 nan 8.290 nan 0.000 0.529 123 G N -0.446 108.359 108.800 0.008 0.000 2.502 123 G HA2 0.586 4.544 3.960 -0.003 0.000 0.305 123 G HA3 0.586 4.544 3.960 -0.003 0.000 0.305 123 G C -0.336 174.546 174.900 -0.031 0.000 1.190 123 G CA 0.166 45.263 45.100 -0.006 0.000 0.933 123 G HN 0.555 nan 8.290 nan 0.000 0.503 124 K N 0.173 120.519 120.400 -0.090 0.000 2.324 124 K HA 0.526 4.844 4.320 -0.003 0.000 0.253 124 K C -0.838 175.642 176.600 -0.201 0.000 0.932 124 K CA -0.843 55.294 56.287 -0.249 0.000 0.799 124 K CB 1.196 33.471 32.500 -0.374 0.000 1.154 124 K HN 0.346 nan 8.250 nan 0.000 0.425 125 R N 1.707 122.077 120.500 -0.217 0.000 2.628 125 R HA 0.359 4.697 4.340 -0.003 0.000 0.288 125 R C -1.146 175.061 176.300 -0.156 0.000 0.980 125 R CA -0.855 55.156 56.100 -0.148 0.000 0.891 125 R CB 2.131 32.378 30.300 -0.089 0.000 1.188 125 R HN 0.628 nan 8.270 nan 0.000 0.450 126 S N 1.201 116.826 115.700 -0.125 0.000 2.475 126 S HA 0.580 5.049 4.470 -0.003 0.000 0.298 126 S C -0.150 174.401 174.600 -0.082 0.000 1.119 126 S CA -0.778 57.359 58.200 -0.105 0.000 1.085 126 S CB 1.694 64.834 63.200 -0.101 0.000 1.028 126 S HN 0.403 nan 8.310 nan 0.000 0.489 127 V N 0.799 120.671 119.914 -0.070 0.000 2.735 127 V HA 0.749 4.867 4.120 -0.003 0.000 0.310 127 V C -0.314 175.702 176.094 -0.130 0.000 1.061 127 V CA -0.619 61.632 62.300 -0.083 0.000 0.913 127 V CB 1.631 33.437 31.823 -0.029 0.000 1.005 127 V HN 0.669 nan 8.190 nan 0.000 0.428 128 T N 6.124 120.592 114.554 -0.144 0.000 2.767 128 T HA 0.645 4.994 4.350 -0.003 0.000 0.284 128 T C -0.278 174.286 174.700 -0.227 0.000 0.973 128 T CA -0.170 61.831 62.100 -0.166 0.000 0.996 128 T CB 0.766 69.560 68.868 -0.123 0.000 0.927 128 T HN 0.635 nan 8.240 nan 0.000 0.456 129 L N 4.457 125.505 121.223 -0.291 0.000 2.294 129 L HA 0.443 4.781 4.340 -0.003 0.000 0.283 129 L C 0.208 176.920 176.870 -0.264 0.000 1.015 129 L CA -0.813 53.811 54.840 -0.360 0.000 0.831 129 L CB 0.777 42.498 42.059 -0.564 0.000 1.217 129 L HN 0.525 nan 8.230 nan 0.000 0.420 130 N N 3.628 122.195 118.700 -0.221 0.000 2.801 130 N HA 0.161 4.899 4.740 -0.003 0.000 0.235 130 N C -0.445 174.969 175.510 -0.160 0.000 1.069 130 N CA -0.250 52.706 53.050 -0.157 0.000 0.946 130 N CB 1.743 40.170 38.487 -0.101 0.000 1.212 130 N HN 0.230 nan 8.380 nan 0.000 0.509 131 V N 1.688 121.504 119.914 -0.164 0.000 2.485 131 V HA -0.011 4.107 4.120 -0.003 0.000 0.287 131 V C 0.595 176.632 176.094 -0.095 0.000 1.022 131 V CA 0.281 62.490 62.300 -0.152 0.000 1.067 131 V CB 0.407 32.140 31.823 -0.150 0.000 0.967 131 V HN 0.482 nan 8.190 nan 0.000 0.479 132 D N 4.322 124.677 120.400 -0.074 0.000 2.714 132 D HA 0.343 4.982 4.640 -0.003 0.000 0.264 132 D C -0.347 175.925 176.300 -0.047 0.000 1.231 132 D CA -0.328 53.653 54.000 -0.032 0.000 0.802 132 D CB 0.472 41.290 40.800 0.029 0.000 1.319 132 D HN 0.788 nan 8.370 nan 0.000 0.528 133 Q N -0.335 119.413 119.800 -0.087 0.000 2.575 133 Q HA 0.597 4.935 4.340 -0.003 0.000 0.290 133 Q C -3.049 172.878 176.000 -0.122 0.000 0.963 133 Q CA -2.001 53.718 55.803 -0.140 0.000 0.783 133 Q CB 1.493 30.127 28.738 -0.174 0.000 1.467 133 Q HN -0.110 nan 8.270 nan 0.000 0.402 134 P HA 0.115 nan 4.420 nan 0.000 0.270 134 P C -0.742 176.530 177.300 -0.047 0.000 1.223 134 P CA 0.102 63.158 63.100 -0.073 0.000 0.785 134 P CB 0.316 31.981 31.700 -0.058 0.000 0.923 135 A N 1.298 124.112 122.820 -0.010 0.000 2.565 135 A HA 0.425 4.744 4.320 -0.003 0.000 0.237 135 A C 0.343 177.938 177.584 0.020 0.000 1.053 135 A CA 1.149 53.189 52.037 0.004 0.000 0.755 135 A CB -1.007 18.004 19.000 0.019 0.000 0.980 135 A HN 0.660 nan 8.150 nan 0.000 0.506 136 A N 1.643 124.476 122.820 0.023 0.000 2.586 136 A HA 0.685 5.004 4.320 -0.003 0.000 0.291 136 A C -0.349 177.268 177.584 0.056 0.000 1.062 136 A CA -0.351 51.709 52.037 0.039 0.000 0.666 136 A CB 0.550 19.563 19.000 0.021 0.000 1.281 136 A HN 0.990 nan 8.150 nan 0.000 0.421 137 T N 1.395 115.990 114.554 0.068 0.000 2.781 137 T HA 0.493 4.841 4.350 -0.003 0.000 0.305 137 T C -0.026 174.740 174.700 0.110 0.000 1.001 137 T CA -0.110 62.046 62.100 0.094 0.000 0.950 137 T CB -0.412 68.510 68.868 0.090 0.000 0.955 137 T HN 0.712 nan 8.240 nan 0.000 0.471 138 C N 3.480 122.876 119.300 0.160 0.000 2.548 138 C HA 0.847 5.306 4.460 -0.003 0.000 0.412 138 C C -0.233 174.988 174.990 0.386 0.000 1.588 138 C CA -0.719 58.450 59.018 0.252 0.000 1.861 138 C CB 0.859 28.720 27.740 0.203 0.000 1.983 138 C HN 0.975 nan 8.230 nan 0.000 0.497 139 W N 0.105 121.459 121.300 0.090 0.000 2.988 139 W HA 0.693 5.351 4.660 -0.004 0.000 0.355 139 W C -2.073 174.524 176.519 0.131 0.000 1.233 139 W CA -1.850 55.536 57.345 0.070 0.000 1.176 139 W CB 0.358 29.784 29.460 -0.057 0.000 1.477 139 W HN 0.726 nan 8.180 nan 0.000 0.582 140 F N 0.603 120.479 119.950 -0.123 0.000 2.599 140 F HA 0.834 5.360 4.527 -0.002 0.000 0.311 140 F C -0.907 174.654 175.800 -0.398 0.000 1.076 140 F CA -1.154 56.500 58.000 -0.578 0.000 0.937 140 F CB 1.710 40.190 39.000 -0.866 0.000 1.282 140 F HN 0.682 nan 8.300 nan 0.000 0.460 141 H N -1.325 117.582 119.070 -0.271 0.000 2.950 141 H HA 0.700 5.255 4.556 -0.002 0.000 0.307 141 H C -3.567 171.803 175.328 0.070 0.000 1.403 141 H CA -2.365 53.643 56.048 -0.068 0.000 1.145 141 H CB 0.916 30.517 29.762 -0.270 0.000 1.844 141 H HN 0.372 nan 8.280 nan 0.000 0.515 142 P HA 0.164 nan 4.420 nan 0.000 0.272 142 P C -0.262 177.199 177.300 0.268 0.000 1.240 142 P CA -0.004 63.246 63.100 0.250 0.000 0.791 142 P CB 0.467 32.294 31.700 0.211 0.000 0.978 143 H N -0.037 119.096 119.070 0.105 0.000 2.907 143 H HA 0.137 4.692 4.556 -0.002 0.000 0.233 143 H C -0.202 175.135 175.328 0.015 0.000 1.285 143 H CA -0.308 55.767 56.048 0.046 0.000 0.981 143 H CB 0.387 30.147 29.762 -0.003 0.000 2.255 143 H HN 0.336 nan 8.280 nan 0.000 0.601 144 Q N 1.387 121.254 119.800 0.112 0.000 2.286 144 Q HA -0.052 4.286 4.340 -0.003 0.000 0.290 144 Q C -0.351 175.707 176.000 0.098 0.000 1.049 144 Q CA 0.225 56.096 55.803 0.114 0.000 0.923 144 Q CB 0.015 28.812 28.738 0.099 0.000 1.183 144 Q HN 0.481 nan 8.270 nan 0.000 0.383 145 H N 3.403 122.519 119.070 0.077 0.000 3.157 145 H HA 0.174 4.728 4.556 -0.002 0.000 0.299 145 H C 1.311 176.676 175.328 0.062 0.000 0.961 145 H CA 1.783 57.886 56.048 0.091 0.000 1.428 145 H CB 0.088 29.934 29.762 0.140 0.000 1.459 145 H HN 0.919 nan 8.280 nan 0.000 0.566 146 G N 4.370 112.987 108.800 -0.305 0.000 2.196 146 G HA2 -0.357 3.601 3.960 -0.003 0.000 0.268 146 G HA3 -0.357 3.601 3.960 -0.003 0.000 0.268 146 G C 0.745 175.633 174.900 -0.020 0.000 0.975 146 G CA 0.851 45.866 45.100 -0.141 0.000 0.648 146 G HN 0.683 nan 8.290 nan 0.000 0.538 147 K N -0.565 119.820 120.400 -0.025 0.000 2.536 147 K HA 0.217 4.536 4.320 -0.003 0.000 0.203 147 K C 1.717 178.261 176.600 -0.093 0.000 1.063 147 K CA 0.447 56.718 56.287 -0.027 0.000 1.063 147 K CB 0.501 33.016 32.500 0.025 0.000 0.843 147 K HN 0.195 nan 8.250 nan 0.000 0.521 148 T N 0.875 115.354 114.554 -0.126 0.000 2.708 148 T HA -0.128 4.221 4.350 -0.003 0.000 0.266 148 T C 1.997 176.574 174.700 -0.205 0.000 1.037 148 T CA 1.929 63.927 62.100 -0.170 0.000 1.146 148 T CB -0.278 68.407 68.868 -0.305 0.000 0.865 148 T HN 0.501 nan 8.240 nan 0.000 0.435 149 G N 1.420 110.103 108.800 -0.194 0.000 2.476 149 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.218 149 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.218 149 G C 1.561 176.002 174.900 -0.765 0.000 1.164 149 G CA 1.182 46.137 45.100 -0.242 0.000 0.768 149 G HN 0.458 nan 8.290 nan 0.000 0.560 150 R N 0.088 119.997 120.500 -0.986 0.000 2.073 150 R HA -0.074 4.264 4.340 -0.003 0.000 0.234 150 R C 2.723 178.515 176.300 -0.847 0.000 1.134 150 R CA 1.779 57.046 56.100 -1.389 0.000 0.952 150 R CB -0.331 29.489 30.300 -0.800 0.000 0.850 150 R HN 0.456 nan 8.270 nan 0.000 0.433 151 Q N -0.284 119.250 119.800 -0.442 0.000 2.119 151 Q HA -0.109 4.229 4.340 -0.003 0.000 0.201 151 Q C 2.198 178.098 176.000 -0.166 0.000 0.972 151 Q CA 1.609 57.296 55.803 -0.194 0.000 0.847 151 Q CB 0.124 28.929 28.738 0.111 0.000 0.903 151 Q HN 0.247 nan 8.270 nan 0.000 0.433 152 V N 1.055 120.863 119.914 -0.177 0.000 2.307 152 V HA -0.247 3.872 4.120 -0.003 0.000 0.245 152 V C 2.346 178.335 176.094 -0.175 0.000 1.045 152 V CA 1.761 64.010 62.300 -0.085 0.000 1.024 152 V CB -0.997 30.806 31.823 -0.035 0.000 0.651 152 V HN 0.363 nan 8.190 nan 0.000 0.449 153 A N -0.424 122.160 122.820 -0.394 0.000 1.948 153 A HA -0.250 4.068 4.320 -0.003 0.000 0.220 153 A C 2.158 179.474 177.584 -0.447 0.000 1.177 153 A CA 2.048 53.790 52.037 -0.492 0.000 0.636 153 A CB -0.502 17.825 19.000 -1.122 0.000 0.815 153 A HN 0.417 nan 8.150 nan 0.000 0.449 154 M N -1.858 117.390 119.600 -0.587 0.000 2.460 154 M HA 0.028 4.506 4.480 -0.003 0.000 0.263 154 M C 1.646 177.769 176.300 -0.295 0.000 1.071 154 M CA 1.300 56.207 55.300 -0.655 0.000 1.096 154 M CB -0.900 30.824 32.600 -1.460 0.000 1.408 154 M HN 0.781 nan 8.290 nan 0.000 0.463 155 G N -0.542 108.188 108.800 -0.117 0.000 2.425 155 G HA2 -0.112 3.846 3.960 -0.003 0.000 0.177 155 G HA3 -0.112 3.846 3.960 -0.003 0.000 0.177 155 G C 0.055 175.003 174.900 0.080 0.000 0.999 155 G CA -0.614 44.514 45.100 0.047 0.000 0.723 155 G HN 0.332 nan 8.290 nan 0.000 0.491 156 L N 1.765 123.026 121.223 0.064 0.000 2.407 156 L HA 0.594 4.933 4.340 -0.003 0.000 0.282 156 L C 0.534 177.555 176.870 0.253 0.000 1.110 156 L CA 0.496 55.346 54.840 0.016 0.000 0.863 156 L CB 0.755 42.789 42.059 -0.042 0.000 1.207 156 L HN 0.481 nan 8.230 nan 0.000 0.454 157 A N 2.919 125.940 122.820 0.335 0.000 2.577 157 A HA 0.806 5.124 4.320 -0.003 0.000 0.297 157 A C -0.496 177.111 177.584 0.039 0.000 1.060 157 A CA -0.089 52.132 52.037 0.307 0.000 0.697 157 A CB 1.523 20.739 19.000 0.359 0.000 1.281 157 A HN 0.647 nan 8.150 nan 0.000 0.402 158 G N -0.079 108.355 108.800 -0.609 0.000 2.798 158 G HA2 0.677 4.635 3.960 -0.003 0.000 0.286 158 G HA3 0.677 4.635 3.960 -0.003 0.000 0.286 158 G C -1.257 173.337 174.900 -0.511 0.000 1.389 158 G CA -0.746 43.806 45.100 -0.913 0.000 0.894 158 G HN 0.761 nan 8.290 nan 0.000 0.488 159 L N -0.525 120.664 121.223 -0.057 0.000 2.322 159 L HA 0.697 5.036 4.340 -0.003 0.000 0.269 159 L C -0.619 176.493 176.870 0.402 0.000 1.012 159 L CA -1.165 53.807 54.840 0.219 0.000 0.815 159 L CB 2.392 44.589 42.059 0.231 0.000 1.295 159 L HN 0.196 nan 8.230 nan 0.000 0.438 160 V N 2.325 122.451 119.914 0.353 0.000 2.443 160 V HA 0.290 4.409 4.120 -0.003 0.000 0.293 160 V C -0.284 175.902 176.094 0.152 0.000 1.021 160 V CA -0.631 61.837 62.300 0.281 0.000 0.848 160 V CB 1.865 33.872 31.823 0.306 0.000 0.998 160 V HN 0.372 nan 8.190 nan 0.000 0.424 161 V N 6.789 126.741 119.914 0.064 0.000 2.320 161 V HA 0.409 4.528 4.120 -0.003 0.000 0.265 161 V C 0.136 176.219 176.094 -0.018 0.000 1.048 161 V CA -0.152 62.154 62.300 0.010 0.000 0.865 161 V CB 0.899 32.664 31.823 -0.097 0.000 1.043 161 V HN 0.655 nan 8.190 nan 0.000 0.474 162 I N 4.825 125.395 120.570 0.000 0.000 2.365 162 I HA 0.454 4.622 4.170 -0.003 0.000 0.291 162 I C 0.350 176.455 176.117 -0.020 0.000 1.004 162 I CA -0.259 61.026 61.300 -0.027 0.000 1.311 162 I CB 1.066 39.047 38.000 -0.033 0.000 1.401 162 I HN 0.554 nan 8.210 nan 0.000 0.491 163 E N 4.721 124.901 120.200 -0.032 0.000 2.263 163 E HA 0.448 4.797 4.350 -0.003 0.000 0.264 163 E C -1.476 175.110 176.600 -0.024 0.000 0.923 163 E CA -0.801 55.586 56.400 -0.021 0.000 0.802 163 E CB 2.350 32.037 29.700 -0.023 0.000 1.228 163 E HN 0.628 nan 8.360 nan 0.000 0.417 164 D N -0.279 120.114 120.400 -0.013 0.000 2.636 164 D HA 0.159 4.798 4.640 -0.003 0.000 0.275 164 D C 0.064 176.360 176.300 -0.006 0.000 1.130 164 D CA -0.542 53.450 54.000 -0.013 0.000 1.031 164 D CB 0.280 41.074 40.800 -0.011 0.000 1.451 164 D HN 0.096 nan 8.370 nan 0.000 0.505 165 D N -0.473 119.924 120.400 -0.005 0.000 2.116 165 D HA -0.153 4.486 4.640 -0.003 0.000 0.193 165 D C 1.557 177.861 176.300 0.006 0.000 0.998 165 D CA 1.361 55.361 54.000 -0.000 0.000 0.836 165 D CB 0.100 40.901 40.800 0.001 0.000 0.951 165 D HN 0.402 nan 8.370 nan 0.000 0.449 166 E N 0.324 120.531 120.200 0.011 0.000 2.072 166 E HA -0.090 4.259 4.350 -0.003 0.000 0.191 166 E C 2.410 179.019 176.600 0.016 0.000 0.985 166 E CA 0.147 56.557 56.400 0.017 0.000 0.801 166 E CB -0.404 29.312 29.700 0.026 0.000 0.750 166 E HN 0.373 nan 8.360 nan 0.000 0.452 167 I N 0.679 121.260 120.570 0.018 0.000 2.394 167 I HA -0.195 3.974 4.170 -0.003 0.000 0.251 167 I C 2.030 178.156 176.117 0.015 0.000 1.136 167 I CA 0.627 61.939 61.300 0.020 0.000 1.425 167 I CB 0.084 38.099 38.000 0.025 0.000 1.079 167 I HN 0.031 nan 8.210 nan 0.000 0.425 168 L N 0.344 121.575 121.223 0.013 0.000 2.275 168 L HA -0.180 4.159 4.340 -0.003 0.000 0.215 168 L C 2.142 179.018 176.870 0.010 0.000 1.119 168 L CA 1.092 55.939 54.840 0.012 0.000 0.790 168 L CB -0.556 41.509 42.059 0.009 0.000 0.919 168 L HN 0.204 nan 8.230 nan 0.000 0.443 169 K N 0.022 120.427 120.400 0.008 0.000 2.432 169 K HA -0.019 4.300 4.320 -0.003 0.000 0.196 169 K C 1.872 178.472 176.600 0.001 0.000 1.038 169 K CA 0.588 56.879 56.287 0.006 0.000 0.986 169 K CB 0.114 32.618 32.500 0.006 0.000 0.782 169 K HN 0.314 nan 8.250 nan 0.000 0.485 170 L N 0.254 121.476 121.223 -0.001 0.000 2.418 170 L HA 0.031 4.369 4.340 -0.003 0.000 0.218 170 L C 0.134 176.991 176.870 -0.022 0.000 1.125 170 L CA 0.065 54.897 54.840 -0.014 0.000 0.835 170 L CB -0.193 41.856 42.059 -0.016 0.000 0.953 170 L HN 0.258 nan 8.230 nan 0.000 0.454 171 M N -0.758 118.837 119.600 -0.008 0.000 2.576 171 M HA -0.207 4.271 4.480 -0.003 0.000 0.200 171 M C 0.008 176.297 176.300 -0.018 0.000 0.487 171 M CA 0.889 56.186 55.300 -0.004 0.000 0.553 171 M CB -2.853 29.746 32.600 -0.003 0.000 2.042 171 M HN 0.084 nan 8.290 nan 0.000 0.758 172 L N 0.842 122.052 121.223 -0.022 0.000 2.482 172 L HA 0.155 4.494 4.340 -0.003 0.000 0.273 172 L C -1.232 175.647 176.870 0.015 0.000 1.228 172 L CA -1.392 53.430 54.840 -0.031 0.000 0.827 172 L CB -0.054 41.995 42.059 -0.016 0.000 1.099 172 L HN 0.013 nan 8.230 nan 0.000 0.494 173 P HA 0.002 nan 4.420 nan 0.000 0.265 173 P C -0.745 176.605 177.300 0.083 0.000 1.193 173 P CA 0.115 63.260 63.100 0.075 0.000 0.765 173 P CB 0.437 32.197 31.700 0.101 0.000 0.823 174 K N 0.355 120.813 120.400 0.096 0.000 2.582 174 K HA 0.145 4.464 4.320 -0.003 0.000 0.204 174 K C -0.082 176.612 176.600 0.157 0.000 1.221 174 K CA 0.039 56.400 56.287 0.123 0.000 1.048 174 K CB -0.196 32.360 32.500 0.094 0.000 1.011 174 K HN 0.232 nan 8.250 nan 0.000 0.597 175 Q N 1.692 121.575 119.800 0.137 0.000 2.369 175 Q HA 0.100 4.439 4.340 -0.003 0.000 0.247 175 Q C -1.053 175.059 176.000 0.188 0.000 1.083 175 Q CA -0.571 55.322 55.803 0.150 0.000 0.905 175 Q CB 0.438 29.239 28.738 0.106 0.000 1.305 175 Q HN 0.297 nan 8.270 nan 0.000 0.465 176 W N 2.987 124.314 121.300 0.044 0.000 2.347 176 W HA 0.052 4.710 4.660 -0.003 0.000 0.333 176 W C 0.808 177.362 176.519 0.057 0.000 1.383 176 W CA 1.803 59.175 57.345 0.044 0.000 1.283 176 W CB 0.421 29.905 29.460 0.040 0.000 1.253 176 W HN 0.989 nan 8.180 nan 0.000 0.563 177 G N 4.260 112.756 108.800 -0.506 0.000 2.184 177 G HA2 -0.348 3.611 3.960 -0.003 0.000 0.264 177 G HA3 -0.348 3.611 3.960 -0.003 0.000 0.264 177 G C 0.432 175.342 174.900 0.018 0.000 0.975 177 G CA 0.638 45.546 45.100 -0.320 0.000 0.642 177 G HN 0.596 nan 8.290 nan 0.000 0.536 178 I N -0.319 120.277 120.570 0.044 0.000 3.632 178 I HA 0.221 4.389 4.170 -0.003 0.000 0.246 178 I C 1.716 177.936 176.117 0.172 0.000 1.125 178 I CA 0.852 62.227 61.300 0.125 0.000 1.519 178 I CB 0.060 38.103 38.000 0.072 0.000 1.555 178 I HN 0.119 nan 8.210 nan 0.000 0.452 179 D N -1.347 119.108 120.400 0.093 0.000 2.469 179 D HA 0.056 4.695 4.640 -0.003 0.000 0.215 179 D C -0.076 176.245 176.300 0.035 0.000 1.154 179 D CA 0.085 54.138 54.000 0.088 0.000 0.832 179 D CB 0.157 41.021 40.800 0.106 0.000 1.008 179 D HN 0.042 nan 8.370 nan 0.000 0.506 180 D N 0.910 121.297 120.400 -0.022 0.000 2.389 180 D HA 0.255 4.893 4.640 -0.003 0.000 0.256 180 D C -1.349 174.754 176.300 -0.328 0.000 1.239 180 D CA -0.784 53.184 54.000 -0.053 0.000 0.925 180 D CB 1.421 42.291 40.800 0.117 0.000 1.145 180 D HN -0.045 nan 8.370 nan 0.000 0.542 181 V N 3.474 123.160 119.914 -0.379 0.000 2.588 181 V HA 0.784 4.902 4.120 -0.003 0.000 0.304 181 V C -2.816 172.995 176.094 -0.472 0.000 1.042 181 V CA -2.249 59.694 62.300 -0.595 0.000 0.877 181 V CB 2.377 33.794 31.823 -0.676 0.000 0.996 181 V HN 0.275 nan 8.190 nan 0.000 0.425 182 P HA 0.360 nan 4.420 nan 0.000 0.279 182 P C -0.953 176.225 177.300 -0.203 0.000 1.239 182 P CA -0.172 62.782 63.100 -0.243 0.000 0.789 182 P CB 1.540 33.175 31.700 -0.107 0.000 0.933 183 V N 4.722 124.544 119.914 -0.153 0.000 2.443 183 V HA 0.279 4.397 4.120 -0.003 0.000 0.272 183 V C 0.171 176.203 176.094 -0.103 0.000 1.002 183 V CA -0.278 61.937 62.300 -0.142 0.000 0.840 183 V CB 0.768 32.467 31.823 -0.206 0.000 1.042 183 V HN 0.400 nan 8.190 nan 0.000 0.446 184 I N 4.453 124.987 120.570 -0.059 0.000 2.291 184 I HA 0.372 4.541 4.170 -0.003 0.000 0.292 184 I C -0.252 175.864 176.117 -0.001 0.000 1.064 184 I CA -0.454 60.811 61.300 -0.059 0.000 1.269 184 I CB 1.404 39.377 38.000 -0.044 0.000 1.418 184 I HN 0.245 nan 8.210 nan 0.000 0.485 185 V N 6.904 126.831 119.914 0.023 0.000 2.370 185 V HA 0.425 4.543 4.120 -0.003 0.000 0.283 185 V C -0.119 175.990 176.094 0.025 0.000 1.023 185 V CA -0.483 61.869 62.300 0.087 0.000 0.857 185 V CB 1.354 33.321 31.823 0.240 0.000 0.985 185 V HN 0.711 nan 8.190 nan 0.000 0.443 186 Q N 2.715 122.533 119.800 0.031 0.000 2.379 186 Q HA 0.470 4.808 4.340 -0.003 0.000 0.278 186 Q C -1.591 174.404 176.000 -0.008 0.000 1.068 186 Q CA -0.945 54.861 55.803 0.006 0.000 0.816 186 Q CB 3.029 31.791 28.738 0.039 0.000 1.387 186 Q HN 0.881 nan 8.270 nan 0.000 0.413 187 D N 0.958 121.315 120.400 -0.071 0.000 2.198 187 D HA 0.491 5.130 4.640 -0.003 0.000 0.247 187 D C -0.783 175.419 176.300 -0.163 0.000 1.010 187 D CA -0.538 53.388 54.000 -0.123 0.000 0.880 187 D CB 1.791 42.429 40.800 -0.270 0.000 1.209 187 D HN 0.267 nan 8.370 nan 0.000 0.451 188 K N 0.447 120.713 120.400 -0.222 0.000 2.477 188 K HA 0.411 4.730 4.320 -0.003 0.000 0.255 188 K C -0.698 175.572 176.600 -0.550 0.000 0.952 188 K CA -0.952 55.089 56.287 -0.411 0.000 0.826 188 K CB 3.001 35.204 32.500 -0.494 0.000 1.331 188 K HN 0.298 nan 8.250 nan 0.000 0.437 189 K N 2.116 122.127 120.400 -0.648 0.000 2.244 189 K HA 0.432 4.750 4.320 -0.003 0.000 0.260 189 K C -1.465 174.893 176.600 -0.403 0.000 0.951 189 K CA -0.508 55.541 56.287 -0.396 0.000 0.826 189 K CB 0.703 32.956 32.500 -0.413 0.000 1.108 189 K HN 0.330 nan 8.250 nan 0.000 0.433 190 F N 0.970 120.938 119.950 0.031 0.000 2.495 190 F HA 0.324 4.850 4.527 -0.002 0.000 0.327 190 F C 0.600 176.428 175.800 0.047 0.000 1.103 190 F CA -0.582 57.447 58.000 0.048 0.000 0.949 190 F CB 2.110 41.127 39.000 0.029 0.000 1.142 190 F HN 0.365 nan 8.300 nan 0.000 0.457 191 S N 0.989 116.828 115.700 0.233 0.000 2.600 191 S HA 0.312 4.780 4.470 -0.003 0.000 0.265 191 S C 1.273 175.958 174.600 0.140 0.000 1.325 191 S CA 0.006 58.293 58.200 0.145 0.000 1.002 191 S CB 1.211 64.480 63.200 0.114 0.000 0.921 191 S HN 0.808 nan 8.310 nan 0.000 0.554 192 A N 1.758 124.632 122.820 0.091 0.000 1.948 192 A HA -0.181 4.138 4.320 -0.003 0.000 0.220 192 A C 1.639 179.265 177.584 0.071 0.000 1.177 192 A CA 2.025 54.104 52.037 0.071 0.000 0.636 192 A CB -0.704 18.324 19.000 0.048 0.000 0.815 192 A HN 0.894 nan 8.150 nan 0.000 0.449 193 D N -1.961 118.485 120.400 0.077 0.000 2.363 193 D HA 0.240 4.878 4.640 -0.003 0.000 0.226 193 D C 1.176 177.531 176.300 0.091 0.000 1.020 193 D CA 1.083 55.127 54.000 0.072 0.000 0.892 193 D CB -0.607 40.232 40.800 0.066 0.000 0.900 193 D HN 0.851 nan 8.370 nan 0.000 0.531 194 G N -0.389 108.484 108.800 0.122 0.000 2.195 194 G HA2 -0.271 3.688 3.960 -0.003 0.000 0.246 194 G HA3 -0.271 3.688 3.960 -0.003 0.000 0.246 194 G C 0.211 175.274 174.900 0.271 0.000 0.984 194 G CA -0.036 45.146 45.100 0.138 0.000 0.633 194 G HN 0.392 nan 8.290 nan 0.000 0.525 195 Q N 0.282 120.231 119.800 0.248 0.000 2.340 195 Q HA 0.498 4.837 4.340 -0.003 0.000 0.249 195 Q C 1.216 177.406 176.000 0.317 0.000 0.957 195 Q CA -0.376 55.582 55.803 0.259 0.000 0.882 195 Q CB 0.812 29.638 28.738 0.146 0.000 1.235 195 Q HN 0.549 nan 8.270 nan 0.000 0.439 196 I N 1.585 122.286 120.570 0.219 0.000 2.775 196 I HA -0.184 3.984 4.170 -0.003 0.000 0.290 196 I C 0.613 176.730 176.117 -0.000 0.000 1.203 196 I CA 0.560 61.835 61.300 -0.042 0.000 1.433 196 I CB 0.145 38.050 38.000 -0.157 0.000 1.354 196 I HN 0.434 nan 8.210 nan 0.000 0.579 197 D N 6.510 126.935 120.400 0.040 0.000 2.485 197 D HA 0.150 4.789 4.640 -0.003 0.000 0.256 197 D C -1.071 175.355 176.300 0.210 0.000 1.141 197 D CA -0.294 53.770 54.000 0.107 0.000 0.942 197 D CB 0.124 40.984 40.800 0.100 0.000 1.003 197 D HN 0.276 nan 8.370 nan 0.000 0.507 198 Y N 2.865 123.067 120.300 -0.164 0.000 2.360 198 Y HA 0.443 4.992 4.550 -0.001 0.000 0.337 198 Y C -0.808 174.923 175.900 -0.282 0.000 1.039 198 Y CA -0.445 57.340 58.100 -0.525 0.000 1.109 198 Y CB 1.046 38.963 38.460 -0.906 0.000 1.201 198 Y HN 0.252 nan 8.280 nan 0.000 0.458 199 Q N 6.386 125.540 119.800 -1.077 0.000 2.295 199 Q HA 0.276 4.614 4.340 -0.003 0.000 0.268 199 Q C -2.386 173.175 176.000 -0.731 0.000 1.010 199 Q CA -1.034 54.408 55.803 -0.602 0.000 0.856 199 Q CB 1.996 30.590 28.738 -0.240 0.000 1.349 199 Q HN 0.763 nan 8.270 nan 0.000 0.412 200 L N 4.088 125.129 121.223 -0.303 0.000 2.288 200 L HA 0.390 4.729 4.340 -0.003 0.000 0.283 200 L C -1.099 175.760 176.870 -0.018 0.000 1.072 200 L CA 0.364 55.155 54.840 -0.082 0.000 0.862 200 L CB 0.004 42.155 42.059 0.152 0.000 1.245 200 L HN 0.771 nan 8.230 nan 0.000 0.432 201 D N 2.155 122.406 120.400 -0.248 0.000 2.727 201 D HA 0.143 4.781 4.640 -0.003 0.000 0.264 201 D C 0.791 176.468 176.300 -1.039 0.000 1.101 201 D CA -0.587 53.095 54.000 -0.529 0.000 1.122 201 D CB 0.683 41.322 40.800 -0.269 0.000 1.390 201 D HN 0.022 nan 8.370 nan 0.000 0.606 202 V N -0.186 119.105 119.914 -1.039 0.000 2.490 202 V HA -0.175 3.943 4.120 -0.003 0.000 0.250 202 V C 2.227 178.138 176.094 -0.305 0.000 1.061 202 V CA 2.032 63.887 62.300 -0.742 0.000 1.064 202 V CB -0.567 31.066 31.823 -0.316 0.000 0.670 202 V HN 0.583 nan 8.190 nan 0.000 0.461 203 M N -0.010 119.461 119.600 -0.214 0.000 2.098 203 M HA -0.139 4.340 4.480 -0.003 0.000 0.262 203 M C 2.307 178.591 176.300 -0.028 0.000 1.072 203 M CA 2.558 57.815 55.300 -0.072 0.000 1.133 203 M CB -0.316 32.261 32.600 -0.039 0.000 1.344 203 M HN 0.613 nan 8.290 nan 0.000 0.414 204 T N -1.537 112.973 114.554 -0.074 0.000 2.951 204 T HA 0.084 4.433 4.350 -0.003 0.000 0.268 204 T C 1.742 176.479 174.700 0.061 0.000 1.073 204 T CA 0.940 63.043 62.100 0.006 0.000 1.134 204 T CB -0.652 68.201 68.868 -0.027 0.000 0.884 204 T HN 0.426 nan 8.240 nan 0.000 0.479 205 A N 1.535 124.344 122.820 -0.018 0.000 1.972 205 A HA 0.347 4.665 4.320 -0.003 0.000 0.219 205 A C 2.709 180.407 177.584 0.190 0.000 1.169 205 A CA 1.759 53.850 52.037 0.090 0.000 0.635 205 A CB -1.195 17.824 19.000 0.032 0.000 0.810 205 A HN 0.757 nan 8.150 nan 0.000 0.446 206 A N -0.661 122.242 122.820 0.139 0.000 1.861 206 A HA 0.188 4.506 4.320 -0.003 0.000 0.212 206 A C 2.095 179.868 177.584 0.315 0.000 1.199 206 A CA 1.819 53.968 52.037 0.185 0.000 0.613 206 A CB -0.700 18.366 19.000 0.109 0.000 0.846 206 A HN 1.185 nan 8.150 nan 0.000 0.446 207 V N -4.073 115.968 119.914 0.211 0.000 3.605 207 V HA 0.575 4.693 4.120 -0.003 0.000 0.284 207 V C 0.853 177.021 176.094 0.124 0.000 1.386 207 V CA 0.604 62.998 62.300 0.156 0.000 1.053 207 V CB -0.765 31.136 31.823 0.130 0.000 0.857 207 V HN 1.822 nan 8.190 nan 0.000 0.436 208 G N -0.426 108.469 108.800 0.158 0.000 2.699 208 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.686 208 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.686 208 G C -1.006 174.039 174.900 0.243 0.000 1.301 208 G CA -0.271 44.926 45.100 0.161 0.000 0.816 208 G HN 1.121 nan 8.290 nan 0.000 0.595 209 W N 2.197 123.519 121.300 0.037 0.000 2.311 209 W HA 0.693 5.351 4.660 -0.004 0.000 0.310 209 W C 0.146 176.688 176.519 0.039 0.000 1.274 209 W CA -0.443 56.868 57.345 -0.057 0.000 1.215 209 W CB 0.302 29.738 29.460 -0.040 0.000 1.227 209 W HN 0.784 nan 8.180 nan 0.000 0.523 210 F N 4.395 123.920 119.950 -0.709 0.000 2.645 210 F HA 0.945 5.468 4.527 -0.006 0.000 0.310 210 F C -0.199 175.063 175.800 -0.896 0.000 1.102 210 F CA -1.262 56.300 58.000 -0.730 0.000 0.952 210 F CB 0.841 39.563 39.000 -0.462 0.000 1.326 210 F HN 0.510 nan 8.300 nan 0.000 0.456 211 G N 0.074 108.549 108.800 -0.542 0.000 3.015 211 G HA2 0.448 4.407 3.960 -0.003 0.000 0.281 211 G HA3 0.448 4.407 3.960 -0.003 0.000 0.281 211 G C -1.298 173.596 174.900 -0.011 0.000 1.386 211 G CA -0.360 44.487 45.100 -0.423 0.000 0.959 211 G HN 0.817 nan 8.290 nan 0.000 0.522 212 D N -1.566 118.888 120.400 0.091 0.000 2.398 212 D HA 0.156 4.794 4.640 -0.003 0.000 0.210 212 D C 0.400 176.865 176.300 0.275 0.000 1.094 212 D CA 0.063 54.231 54.000 0.280 0.000 0.839 212 D CB 0.448 41.356 40.800 0.180 0.000 0.963 212 D HN 0.165 nan 8.370 nan 0.000 0.506 213 T N 1.044 115.734 114.554 0.225 0.000 2.807 213 T HA 0.469 4.817 4.350 -0.003 0.000 0.279 213 T C -0.802 174.026 174.700 0.213 0.000 0.993 213 T CA -0.662 61.575 62.100 0.228 0.000 0.970 213 T CB 1.989 71.035 68.868 0.297 0.000 0.950 213 T HN -0.029 nan 8.240 nan 0.000 0.441 214 L N 4.289 125.634 121.223 0.204 0.000 2.295 214 L HA 0.623 4.961 4.340 -0.003 0.000 0.285 214 L C -1.138 175.841 176.870 0.182 0.000 1.035 214 L CA -0.500 54.435 54.840 0.157 0.000 0.806 214 L CB 0.694 42.779 42.059 0.042 0.000 1.214 214 L HN 0.576 nan 8.230 nan 0.000 0.426 215 L N 3.932 125.248 121.223 0.156 0.000 2.334 215 L HA 0.671 5.010 4.340 -0.003 0.000 0.276 215 L C -0.423 176.541 176.870 0.156 0.000 1.014 215 L CA -0.567 54.384 54.840 0.185 0.000 0.815 215 L CB 1.996 44.174 42.059 0.198 0.000 1.268 215 L HN 0.506 nan 8.230 nan 0.000 0.428 216 T N 1.119 115.769 114.554 0.160 0.000 2.906 216 T HA 0.238 4.586 4.350 -0.003 0.000 0.302 216 T C -0.159 174.600 174.700 0.099 0.000 1.002 216 T CA -0.584 61.588 62.100 0.120 0.000 0.988 216 T CB 0.718 69.663 68.868 0.128 0.000 0.972 216 T HN 0.595 nan 8.240 nan 0.000 0.447 217 N N 2.241 120.987 118.700 0.075 0.000 2.707 217 N HA -0.238 4.500 4.740 -0.003 0.000 0.253 217 N C 1.281 176.865 175.510 0.123 0.000 0.998 217 N CA 1.752 54.849 53.050 0.079 0.000 0.751 217 N CB -1.334 37.179 38.487 0.044 0.000 0.920 217 N HN 1.308 nan 8.380 nan 0.000 0.539 218 G N -2.804 106.100 108.800 0.173 0.000 2.234 218 G HA2 -0.139 3.820 3.960 -0.003 0.000 0.260 218 G HA3 -0.139 3.820 3.960 -0.003 0.000 0.260 218 G C 0.226 175.311 174.900 0.309 0.000 0.987 218 G CA 0.752 46.011 45.100 0.266 0.000 0.625 218 G HN 1.214 nan 8.290 nan 0.000 0.532 219 A N -0.171 122.776 122.820 0.211 0.000 2.320 219 A HA 0.816 5.135 4.320 -0.003 0.000 0.334 219 A C 0.154 177.869 177.584 0.220 0.000 1.147 219 A CA -0.627 51.525 52.037 0.190 0.000 0.820 219 A CB 0.809 19.872 19.000 0.105 0.000 1.218 219 A HN 0.696 nan 8.150 nan 0.000 0.482 220 I N 2.131 122.834 120.570 0.223 0.000 2.379 220 I HA 0.096 4.265 4.170 -0.003 0.000 0.290 220 I C -0.073 176.193 176.117 0.249 0.000 1.063 220 I CA -0.025 61.419 61.300 0.240 0.000 1.351 220 I CB 0.109 38.242 38.000 0.222 0.000 1.410 220 I HN 0.673 nan 8.210 nan 0.000 0.505 221 Y N 7.732 128.098 120.300 0.111 0.000 2.976 221 Y HA -0.174 4.375 4.550 -0.002 0.000 0.204 221 Y C -2.261 173.668 175.900 0.049 0.000 1.257 221 Y CA -1.005 57.143 58.100 0.079 0.000 0.856 221 Y CB -1.505 36.991 38.460 0.060 0.000 1.222 221 Y HN 0.400 nan 8.280 nan 0.000 0.442 222 P HA 0.183 nan 4.420 nan 0.000 0.276 222 P C -0.856 176.357 177.300 -0.145 0.000 1.261 222 P CA -0.284 62.779 63.100 -0.062 0.000 0.800 222 P CB 0.965 32.674 31.700 0.016 0.000 1.066 223 Q N 0.201 119.916 119.800 -0.143 0.000 2.309 223 Q HA 0.504 4.843 4.340 -0.003 0.000 0.264 223 Q C -1.293 174.681 176.000 -0.043 0.000 1.008 223 Q CA -0.737 54.988 55.803 -0.131 0.000 0.853 223 Q CB 1.421 30.053 28.738 -0.177 0.000 1.314 223 Q HN 0.499 nan 8.270 nan 0.000 0.448 224 H N 1.181 120.172 119.070 -0.132 0.000 2.547 224 H HA 0.601 5.156 4.556 -0.002 0.000 0.342 224 H C -1.462 173.797 175.328 -0.115 0.000 1.048 224 H CA -0.346 55.633 56.048 -0.115 0.000 1.204 224 H CB 1.806 31.497 29.762 -0.117 0.000 1.493 224 H HN 0.868 nan 8.280 nan 0.000 0.511 225 A N 4.222 126.625 122.820 -0.694 0.000 2.350 225 A HA 0.626 4.944 4.320 -0.003 0.000 0.293 225 A C -0.311 176.963 177.584 -0.518 0.000 1.231 225 A CA 0.076 51.831 52.037 -0.469 0.000 0.883 225 A CB -0.600 18.212 19.000 -0.313 0.000 1.133 225 A HN 0.821 nan 8.150 nan 0.000 0.533 226 A N 5.182 127.893 122.820 -0.182 0.000 2.318 226 A HA 0.782 5.101 4.320 -0.003 0.000 0.324 226 A C -2.830 174.758 177.584 0.006 0.000 1.170 226 A CA -1.936 50.105 52.037 0.007 0.000 0.810 226 A CB 0.665 19.746 19.000 0.135 0.000 1.198 226 A HN 0.556 nan 8.150 nan 0.000 0.484 227 P HA 0.079 nan 4.420 nan 0.000 0.266 227 P C -0.311 177.001 177.300 0.021 0.000 1.195 227 P CA -0.099 63.011 63.100 0.018 0.000 0.768 227 P CB 0.387 32.108 31.700 0.034 0.000 0.838 228 R N 2.219 122.719 120.500 -0.000 0.000 2.638 228 R HA 0.304 4.643 4.340 -0.003 0.000 0.268 228 R C 1.361 177.635 176.300 -0.042 0.000 1.006 228 R CA 1.378 57.463 56.100 -0.025 0.000 1.088 228 R CB -0.953 29.328 30.300 -0.031 0.000 0.950 228 R HN 0.903 nan 8.270 nan 0.000 0.419 229 G N 2.270 110.996 108.800 -0.123 0.000 2.460 229 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.208 229 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.208 229 G C -1.502 173.200 174.900 -0.330 0.000 1.185 229 G CA -0.536 44.445 45.100 -0.198 0.000 1.262 229 G HN 0.532 nan 8.290 nan 0.000 0.522 230 W N 0.282 121.586 121.300 0.007 0.000 2.587 230 W HA 0.740 5.398 4.660 -0.003 0.000 0.324 230 W C -0.314 176.221 176.519 0.027 0.000 1.040 230 W CA -0.796 56.551 57.345 0.002 0.000 1.222 230 W CB 1.903 31.344 29.460 -0.032 0.000 1.381 230 W HN 0.515 nan 8.180 nan 0.000 0.483 231 L N 4.384 125.800 121.223 0.322 0.000 2.322 231 L HA 0.570 4.908 4.340 -0.003 0.000 0.281 231 L C -0.344 176.636 176.870 0.183 0.000 1.014 231 L CA -1.018 53.946 54.840 0.207 0.000 0.815 231 L CB 1.212 43.375 42.059 0.174 0.000 1.247 231 L HN 0.451 nan 8.230 nan 0.000 0.421 232 R N 5.638 126.197 120.500 0.098 0.000 2.255 232 R HA 0.630 4.969 4.340 -0.003 0.000 0.326 232 R C -1.705 174.585 176.300 -0.016 0.000 0.986 232 R CA -0.578 55.555 56.100 0.055 0.000 0.847 232 R CB 0.710 31.039 30.300 0.049 0.000 1.111 232 R HN 0.767 nan 8.270 nan 0.000 0.452 233 L N 5.355 126.565 121.223 -0.022 0.000 2.313 233 L HA 0.538 4.877 4.340 -0.003 0.000 0.283 233 L C -0.016 176.813 176.870 -0.068 0.000 1.013 233 L CA -0.894 53.889 54.840 -0.094 0.000 0.816 233 L CB 1.989 43.976 42.059 -0.121 0.000 1.236 233 L HN 0.547 nan 8.230 nan 0.000 0.419 234 R N 4.384 124.834 120.500 -0.084 0.000 2.280 234 R HA 0.477 4.815 4.340 -0.003 0.000 0.326 234 R C -0.997 175.251 176.300 -0.086 0.000 1.080 234 R CA -0.485 55.594 56.100 -0.034 0.000 1.002 234 R CB 0.578 30.897 30.300 0.030 0.000 1.136 234 R HN 0.491 nan 8.270 nan 0.000 0.509 235 L N 4.152 125.316 121.223 -0.098 0.000 2.305 235 L HA 0.348 4.686 4.340 -0.003 0.000 0.281 235 L C -0.384 176.429 176.870 -0.096 0.000 1.085 235 L CA -0.715 54.024 54.840 -0.167 0.000 0.813 235 L CB 0.675 42.559 42.059 -0.291 0.000 1.157 235 L HN 0.326 nan 8.230 nan 0.000 0.436 236 L N 4.150 125.292 121.223 -0.134 0.000 2.349 236 L HA 0.441 4.779 4.340 -0.003 0.000 0.278 236 L C -0.373 176.393 176.870 -0.174 0.000 0.996 236 L CA -0.296 54.396 54.840 -0.247 0.000 0.825 236 L CB 1.499 43.305 42.059 -0.422 0.000 1.243 236 L HN 0.452 nan 8.230 nan 0.000 0.412 237 N N 3.356 121.955 118.700 -0.168 0.000 2.448 237 N HA 0.273 5.012 4.740 -0.003 0.000 0.250 237 N C 0.650 175.959 175.510 -0.335 0.000 1.136 237 N CA 0.399 53.364 53.050 -0.141 0.000 0.953 237 N CB 1.111 39.556 38.487 -0.070 0.000 1.251 237 N HN 0.860 nan 8.380 nan 0.000 0.502 238 G N 2.206 110.823 108.800 -0.304 0.000 3.371 238 G HA2 0.064 4.022 3.960 -0.003 0.000 0.248 238 G HA3 0.064 4.022 3.960 -0.003 0.000 0.248 238 G C 0.365 175.218 174.900 -0.078 0.000 1.161 238 G CA -0.220 44.683 45.100 -0.328 0.000 0.796 238 G HN 0.558 nan 8.290 nan 0.000 0.539 239 C N 0.581 119.846 119.300 -0.057 0.000 2.652 239 C HA 0.160 4.618 4.460 -0.003 0.000 0.412 239 C C 1.832 176.872 174.990 0.084 0.000 1.294 239 C CA -0.497 58.524 59.018 0.004 0.000 2.127 239 C CB 0.773 28.471 27.740 -0.069 0.000 2.691 239 C HN 0.487 nan 8.230 nan 0.000 0.615 240 N N 1.147 119.942 118.700 0.159 0.000 2.120 240 N HA -0.062 4.676 4.740 -0.003 0.000 0.188 240 N C 1.232 176.831 175.510 0.149 0.000 1.024 240 N CA 1.867 55.037 53.050 0.201 0.000 0.852 240 N CB -0.049 38.649 38.487 0.352 0.000 1.003 240 N HN 0.847 nan 8.380 nan 0.000 0.424 241 A N -1.275 121.599 122.820 0.090 0.000 2.664 241 A HA 0.211 4.530 4.320 -0.003 0.000 0.222 241 A C 0.535 178.073 177.584 -0.076 0.000 1.320 241 A CA -0.405 51.643 52.037 0.018 0.000 1.029 241 A CB 0.353 19.386 19.000 0.055 0.000 1.318 241 A HN 0.096 nan 8.150 nan 0.000 0.589 242 R N 1.938 122.370 120.500 -0.114 0.000 2.202 242 R HA 0.437 4.775 4.340 -0.003 0.000 0.334 242 R C -0.041 176.139 176.300 -0.200 0.000 1.036 242 R CA 0.498 56.461 56.100 -0.229 0.000 0.878 242 R CB 0.589 30.686 30.300 -0.337 0.000 1.067 242 R HN 0.395 nan 8.270 nan 0.000 0.457 243 S N 4.567 120.148 115.700 -0.198 0.000 2.592 243 S HA 0.394 4.863 4.470 -0.003 0.000 0.271 243 S C 0.058 174.516 174.600 -0.237 0.000 1.326 243 S CA -0.680 57.419 58.200 -0.169 0.000 1.024 243 S CB 1.033 64.162 63.200 -0.118 0.000 0.921 243 S HN 0.518 nan 8.310 nan 0.000 0.527 244 L N 1.277 122.347 121.223 -0.255 0.000 2.309 244 L HA 0.646 4.984 4.340 -0.003 0.000 0.261 244 L C -0.534 176.102 176.870 -0.390 0.000 1.021 244 L CA -0.944 53.654 54.840 -0.404 0.000 0.823 244 L CB 1.831 43.513 42.059 -0.628 0.000 1.366 244 L HN 0.739 nan 8.230 nan 0.000 0.423 245 N N 0.734 119.164 118.700 -0.450 0.000 2.594 245 N HA 0.364 5.102 4.740 -0.003 0.000 0.280 245 N C -1.496 173.851 175.510 -0.273 0.000 1.156 245 N CA -0.360 52.517 53.050 -0.288 0.000 0.831 245 N CB 0.680 39.079 38.487 -0.147 0.000 1.379 245 N HN 0.245 nan 8.380 nan 0.000 0.536 246 F N 1.878 121.815 119.950 -0.022 0.000 2.418 246 F HA 0.727 5.254 4.527 -0.001 0.000 0.341 246 F C 1.179 176.968 175.800 -0.018 0.000 1.120 246 F CA 0.049 58.044 58.000 -0.008 0.000 1.232 246 F CB 1.221 40.218 39.000 -0.004 0.000 1.175 246 F HN 0.529 nan 8.300 nan 0.000 0.569 247 A N 0.608 123.564 122.820 0.226 0.000 2.515 247 A HA 0.761 5.080 4.320 -0.003 0.000 0.299 247 A C -0.710 176.966 177.584 0.153 0.000 1.179 247 A CA -0.459 51.653 52.037 0.124 0.000 0.656 247 A CB 1.001 20.039 19.000 0.064 0.000 1.306 247 A HN 0.693 nan 8.150 nan 0.000 0.459 248 T N -1.840 112.785 114.554 0.117 0.000 2.940 248 T HA 0.548 4.897 4.350 -0.003 0.000 0.288 248 T C 1.109 175.886 174.700 0.129 0.000 1.033 248 T CA 0.265 62.470 62.100 0.176 0.000 1.033 248 T CB 1.359 70.309 68.868 0.136 0.000 1.079 248 T HN 1.535 nan 8.240 nan 0.000 0.496 249 S N 0.455 116.265 115.700 0.182 0.000 2.402 249 S HA -0.115 4.353 4.470 -0.003 0.000 0.229 249 S C 1.152 175.793 174.600 0.068 0.000 1.021 249 S CA 1.033 59.302 58.200 0.116 0.000 0.974 249 S CB -0.640 62.641 63.200 0.135 0.000 0.800 249 S HN 0.915 nan 8.310 nan 0.000 0.484 250 D N 0.827 121.255 120.400 0.048 0.000 2.388 250 D HA 0.128 4.766 4.640 -0.003 0.000 0.221 250 D C 0.044 176.314 176.300 -0.050 0.000 1.133 250 D CA -0.306 53.685 54.000 -0.014 0.000 0.831 250 D CB -0.986 39.791 40.800 -0.038 0.000 0.962 250 D HN 0.279 nan 8.370 nan 0.000 0.502 251 N N 0.724 119.402 118.700 -0.036 0.000 2.800 251 N HA -0.208 4.530 4.740 -0.003 0.000 0.250 251 N C -0.210 175.253 175.510 -0.079 0.000 1.078 251 N CA 0.834 53.857 53.050 -0.045 0.000 0.804 251 N CB -1.472 36.993 38.487 -0.038 0.000 1.135 251 N HN 0.661 nan 8.380 nan 0.000 0.565 252 R N 0.909 121.333 120.500 -0.127 0.000 2.643 252 R HA 0.327 4.665 4.340 -0.003 0.000 0.270 252 R C -2.340 173.896 176.300 -0.107 0.000 1.061 252 R CA -0.777 55.234 56.100 -0.149 0.000 1.107 252 R CB 0.079 30.216 30.300 -0.271 0.000 0.999 252 R HN -0.059 nan 8.270 nan 0.000 0.460 253 P HA 0.111 nan 4.420 nan 0.000 0.274 253 P C -0.780 176.438 177.300 -0.136 0.000 1.246 253 P CA -0.330 62.663 63.100 -0.177 0.000 0.795 253 P CB 0.688 32.194 31.700 -0.323 0.000 1.006 254 L N 1.279 122.394 121.223 -0.179 0.000 2.322 254 L HA 0.405 4.744 4.340 -0.003 0.000 0.281 254 L C -0.367 176.396 176.870 -0.178 0.000 1.014 254 L CA -0.934 53.869 54.840 -0.062 0.000 0.815 254 L CB 0.902 42.944 42.059 -0.028 0.000 1.247 254 L HN 0.284 nan 8.230 nan 0.000 0.421 255 Y N 2.168 122.489 120.300 0.035 0.000 2.504 255 Y HA 0.324 4.873 4.550 -0.002 0.000 0.339 255 Y C 0.146 176.035 175.900 -0.019 0.000 0.974 255 Y CA -0.882 57.218 58.100 -0.001 0.000 1.232 255 Y CB 0.994 39.446 38.460 -0.014 0.000 1.108 255 Y HN 0.198 nan 8.280 nan 0.000 0.509 256 V N 6.020 125.970 119.914 0.060 0.000 2.439 256 V HA 0.008 4.127 4.120 -0.003 0.000 0.271 256 V C 1.155 177.317 176.094 0.113 0.000 1.040 256 V CA 0.122 62.460 62.300 0.064 0.000 1.002 256 V CB 0.139 31.949 31.823 -0.023 0.000 1.000 256 V HN 0.879 nan 8.190 nan 0.000 0.477 257 I N 1.809 122.452 120.570 0.121 0.000 4.181 257 I HA 0.764 4.933 4.170 -0.003 0.000 0.331 257 I C 0.676 176.866 176.117 0.122 0.000 1.312 257 I CA 0.183 61.539 61.300 0.094 0.000 1.146 257 I CB 0.500 38.525 38.000 0.041 0.000 1.074 257 I HN 0.538 nan 8.210 nan 0.000 0.402 258 A N 0.798 123.724 122.820 0.177 0.000 2.589 258 A HA 0.760 5.078 4.320 -0.003 0.000 0.296 258 A C -0.370 177.349 177.584 0.224 0.000 1.062 258 A CA 0.019 52.159 52.037 0.172 0.000 0.686 258 A CB 1.179 20.250 19.000 0.118 0.000 1.282 258 A HN 0.327 nan 8.150 nan 0.000 0.404 259 S N 0.085 115.857 115.700 0.121 0.000 2.795 259 S HA 0.566 5.034 4.470 -0.003 0.000 0.308 259 S C 0.235 174.736 174.600 -0.165 0.000 1.098 259 S CA -0.047 58.081 58.200 -0.119 0.000 0.934 259 S CB 0.487 63.684 63.200 -0.005 0.000 1.300 259 S HN 0.543 nan 8.310 nan 0.000 0.566 260 D N 1.427 121.669 120.400 -0.264 0.000 2.154 260 D HA -0.100 4.539 4.640 -0.003 0.000 0.190 260 D C 1.706 177.995 176.300 -0.018 0.000 1.003 260 D CA 2.103 56.025 54.000 -0.129 0.000 0.849 260 D CB -0.964 39.775 40.800 -0.102 0.000 0.942 260 D HN 0.771 nan 8.370 nan 0.000 0.446 261 G N -0.961 107.858 108.800 0.032 0.000 3.088 261 G HA2 0.445 4.404 3.960 -0.003 0.000 0.217 261 G HA3 0.445 4.404 3.960 -0.003 0.000 0.217 261 G C 0.654 175.612 174.900 0.097 0.000 1.159 261 G CA 0.522 45.652 45.100 0.049 0.000 0.760 261 G HN 0.663 nan 8.290 nan 0.000 0.550 262 G N -0.561 108.322 108.800 0.138 0.000 2.325 262 G HA2 0.029 3.987 3.960 -0.003 0.000 0.285 262 G HA3 0.029 3.987 3.960 -0.003 0.000 0.285 262 G C -0.606 174.397 174.900 0.172 0.000 1.303 262 G CA -1.060 44.125 45.100 0.143 0.000 0.970 262 G HN 0.364 nan 8.290 nan 0.000 0.490 263 L N 0.952 122.266 121.223 0.152 0.000 2.559 263 L HA 0.161 4.499 4.340 -0.003 0.000 0.282 263 L C 1.172 178.123 176.870 0.135 0.000 1.232 263 L CA -0.017 54.900 54.840 0.128 0.000 0.885 263 L CB -0.036 42.082 42.059 0.099 0.000 1.131 263 L HN 0.400 nan 8.230 nan 0.000 0.498 264 L N 5.316 126.604 121.223 0.107 0.000 2.476 264 L HA 0.133 4.471 4.340 -0.003 0.000 0.255 264 L C -1.029 175.870 176.870 0.048 0.000 1.218 264 L CA -1.469 53.416 54.840 0.075 0.000 0.819 264 L CB 0.062 42.178 42.059 0.096 0.000 1.119 264 L HN 0.481 nan 8.230 nan 0.000 0.485 265 P HA -0.137 nan 4.420 nan 0.000 0.216 265 P C -0.342 176.969 177.300 0.020 0.000 1.150 265 P CA 1.375 64.483 63.100 0.013 0.000 0.837 265 P CB 0.119 31.814 31.700 -0.008 0.000 0.786 266 E N -2.369 117.846 120.200 0.026 0.000 2.423 266 E HA 0.481 4.830 4.350 -0.003 0.000 0.280 266 E C -3.299 173.325 176.600 0.040 0.000 1.030 266 E CA -2.687 53.728 56.400 0.024 0.000 0.812 266 E CB 0.728 30.439 29.700 0.019 0.000 1.313 266 E HN -0.241 nan 8.360 nan 0.000 0.456 267 P HA 0.114 nan 4.420 nan 0.000 0.271 267 P C -0.752 176.594 177.300 0.078 0.000 1.216 267 P CA -0.384 62.758 63.100 0.071 0.000 0.776 267 P CB 0.694 32.445 31.700 0.085 0.000 0.881 268 V N 3.811 123.767 119.914 0.070 0.000 2.357 268 V HA 0.274 4.392 4.120 -0.003 0.000 0.284 268 V C 0.439 176.508 176.094 -0.042 0.000 1.018 268 V CA -0.579 61.739 62.300 0.032 0.000 0.841 268 V CB 1.149 33.011 31.823 0.064 0.000 0.991 268 V HN 0.438 nan 8.190 nan 0.000 0.437 269 K N 4.630 124.978 120.400 -0.085 0.000 2.262 269 K HA 0.631 4.949 4.320 -0.003 0.000 0.282 269 K C -0.656 175.806 176.600 -0.229 0.000 1.066 269 K CA -0.321 55.815 56.287 -0.252 0.000 0.901 269 K CB 1.279 33.613 32.500 -0.277 0.000 1.089 269 K HN 0.662 nan 8.250 nan 0.000 0.476 270 V N 0.553 120.304 119.914 -0.272 0.000 3.001 270 V HA 0.400 4.518 4.120 -0.003 0.000 0.314 270 V C 0.289 176.268 176.094 -0.192 0.000 1.099 270 V CA -0.638 61.529 62.300 -0.222 0.000 0.989 270 V CB 1.980 33.629 31.823 -0.291 0.000 1.040 270 V HN 0.710 nan 8.190 nan 0.000 0.434 271 S N 1.263 116.880 115.700 -0.138 0.000 2.503 271 S HA 0.190 4.658 4.470 -0.003 0.000 0.217 271 S C 0.356 174.911 174.600 -0.075 0.000 0.999 271 S CA 0.628 58.768 58.200 -0.101 0.000 0.914 271 S CB -0.360 62.795 63.200 -0.075 0.000 0.782 271 S HN 1.000 nan 8.310 nan 0.000 0.520 272 E N 0.175 120.321 120.200 -0.091 0.000 2.413 272 E HA 0.627 4.976 4.350 -0.003 0.000 0.277 272 E C -1.685 174.843 176.600 -0.119 0.000 0.958 272 E CA -1.054 55.306 56.400 -0.067 0.000 0.779 272 E CB 1.422 31.095 29.700 -0.044 0.000 1.278 272 E HN 0.022 nan 8.360 nan 0.000 0.456 273 L N 1.690 122.868 121.223 -0.075 0.000 2.485 273 L HA 0.463 4.801 4.340 -0.003 0.000 0.260 273 L C -2.945 173.896 176.870 -0.049 0.000 0.998 273 L CA -1.638 53.118 54.840 -0.140 0.000 0.883 273 L CB 1.616 43.572 42.059 -0.172 0.000 1.196 273 L HN 0.372 nan 8.230 nan 0.000 0.443 274 P HA 0.278 nan 4.420 nan 0.000 0.271 274 P C -1.244 176.098 177.300 0.070 0.000 1.216 274 P CA -0.028 63.061 63.100 -0.020 0.000 0.771 274 P CB 1.122 32.828 31.700 0.010 0.000 0.864 275 V N 4.440 124.395 119.914 0.068 0.000 2.569 275 V HA 0.299 4.418 4.120 -0.003 0.000 0.301 275 V C 0.190 176.335 176.094 0.085 0.000 1.044 275 V CA -0.667 61.764 62.300 0.218 0.000 0.874 275 V CB 1.482 33.503 31.823 0.330 0.000 1.002 275 V HN 0.368 nan 8.190 nan 0.000 0.424 276 L N 3.649 124.944 121.223 0.121 0.000 2.439 276 L HA 0.485 4.823 4.340 -0.003 0.000 0.261 276 L C 0.290 177.165 176.870 0.008 0.000 1.153 276 L CA -0.758 54.119 54.840 0.061 0.000 0.808 276 L CB 0.665 42.790 42.059 0.109 0.000 1.126 276 L HN 0.519 nan 8.230 nan 0.000 0.460 277 M N 1.899 121.502 119.600 0.005 0.000 2.338 277 M HA 0.127 4.605 4.480 -0.003 0.000 0.360 277 M C 1.035 177.250 176.300 -0.141 0.000 1.547 277 M CA 1.228 56.519 55.300 -0.015 0.000 1.001 277 M CB -0.517 32.148 32.600 0.108 0.000 2.008 277 M HN 0.835 nan 8.290 nan 0.000 0.464 278 G N 1.502 110.117 108.800 -0.309 0.000 2.175 278 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.244 278 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.244 278 G C 0.037 174.690 174.900 -0.411 0.000 0.982 278 G CA -0.213 44.587 45.100 -0.501 0.000 0.641 278 G HN 0.626 nan 8.290 nan 0.000 0.527 279 E N 0.109 120.154 120.200 -0.259 0.000 2.313 279 E HA 0.617 4.965 4.350 -0.003 0.000 0.272 279 E C 0.209 176.645 176.600 -0.273 0.000 1.038 279 E CA -0.459 55.819 56.400 -0.204 0.000 0.863 279 E CB 0.663 30.314 29.700 -0.082 0.000 1.060 279 E HN 0.256 nan 8.360 nan 0.000 0.402 280 R N 1.440 121.739 120.500 -0.335 0.000 2.637 280 R HA 0.516 4.855 4.340 -0.003 0.000 0.291 280 R C -1.252 174.772 176.300 -0.459 0.000 0.963 280 R CA -0.405 55.531 56.100 -0.272 0.000 0.901 280 R CB 0.972 31.164 30.300 -0.181 0.000 1.160 280 R HN 0.327 nan 8.270 nan 0.000 0.457 281 F N 0.077 120.039 119.950 0.020 0.000 2.576 281 F HA 0.416 4.941 4.527 -0.003 0.000 0.313 281 F C 0.026 175.831 175.800 0.008 0.000 1.078 281 F CA -0.782 57.245 58.000 0.045 0.000 0.921 281 F CB 2.306 41.353 39.000 0.079 0.000 1.232 281 F HN 0.307 nan 8.300 nan 0.000 0.459 282 E N 2.108 122.440 120.200 0.218 0.000 2.166 282 E HA 0.632 4.981 4.350 -0.003 0.000 0.275 282 E C -1.190 175.487 176.600 0.128 0.000 0.941 282 E CA -0.904 55.570 56.400 0.125 0.000 0.784 282 E CB 2.447 32.204 29.700 0.095 0.000 1.115 282 E HN 0.429 nan 8.360 nan 0.000 0.399 283 V N 0.289 120.252 119.914 0.083 0.000 2.962 283 V HA 0.595 4.713 4.120 -0.003 0.000 0.313 283 V C -1.051 175.110 176.094 0.112 0.000 1.099 283 V CA -1.128 61.228 62.300 0.094 0.000 0.971 283 V CB 1.497 33.359 31.823 0.065 0.000 1.028 283 V HN 0.397 nan 8.190 nan 0.000 0.430 284 L N 2.901 124.227 121.223 0.171 0.000 2.325 284 L HA 0.824 5.163 4.340 -0.003 0.000 0.278 284 L C -0.203 176.941 176.870 0.457 0.000 1.023 284 L CA -0.224 54.759 54.840 0.238 0.000 0.811 284 L CB 1.941 44.005 42.059 0.008 0.000 1.249 284 L HN 0.693 nan 8.230 nan 0.000 0.431 285 V N 1.493 121.689 119.914 0.469 0.000 2.656 285 V HA 0.394 4.513 4.120 -0.003 0.000 0.307 285 V C -0.285 175.986 176.094 0.296 0.000 1.051 285 V CA -0.936 61.611 62.300 0.410 0.000 0.893 285 V CB 1.840 33.855 31.823 0.319 0.000 0.999 285 V HN 0.693 nan 8.190 nan 0.000 0.426 286 E N 2.409 122.626 120.200 0.029 0.000 2.223 286 E HA 0.396 4.745 4.350 -0.003 0.000 0.282 286 E C -1.058 175.389 176.600 -0.255 0.000 1.046 286 E CA -0.339 55.764 56.400 -0.495 0.000 0.857 286 E CB 1.490 30.782 29.700 -0.679 0.000 1.055 286 E HN 0.533 nan 8.360 nan 0.000 0.409 287 V N 6.903 126.679 119.914 -0.231 0.000 2.217 287 V HA 0.070 4.188 4.120 -0.003 0.000 0.264 287 V C 0.729 176.739 176.094 -0.141 0.000 1.107 287 V CA -0.468 61.794 62.300 -0.062 0.000 0.913 287 V CB -0.004 31.846 31.823 0.046 0.000 1.153 287 V HN 0.657 nan 8.190 nan 0.000 0.469 288 N N 1.878 120.482 118.700 -0.160 0.000 2.205 288 N HA 0.068 4.806 4.740 -0.003 0.000 0.201 288 N C -0.030 175.421 175.510 -0.097 0.000 1.128 288 N CA 0.064 53.014 53.050 -0.167 0.000 0.867 288 N CB 1.102 39.468 38.487 -0.201 0.000 0.996 288 N HN 0.707 nan 8.380 nan 0.000 0.503 289 D N -1.114 119.250 120.400 -0.059 0.000 2.768 289 D HA 0.204 4.843 4.640 -0.003 0.000 0.327 289 D C -0.632 175.670 176.300 0.003 0.000 1.302 289 D CA -0.733 53.249 54.000 -0.030 0.000 0.897 289 D CB -0.001 40.779 40.800 -0.032 0.000 1.420 289 D HN -0.185 nan 8.370 nan 0.000 0.494 290 N N -1.707 116.998 118.700 0.008 0.000 2.280 290 N HA 0.219 4.957 4.740 -0.003 0.000 0.192 290 N C -0.158 175.375 175.510 0.038 0.000 1.109 290 N CA 0.285 53.346 53.050 0.018 0.000 0.855 290 N CB 0.363 38.852 38.487 0.003 0.000 0.974 290 N HN 0.553 nan 8.380 nan 0.000 0.482 291 K N 2.017 122.450 120.400 0.055 0.000 2.339 291 K HA 0.295 4.614 4.320 -0.003 0.000 0.286 291 K C -2.607 174.082 176.600 0.148 0.000 1.050 291 K CA -1.588 54.744 56.287 0.076 0.000 0.956 291 K CB -0.709 31.827 32.500 0.060 0.000 0.990 291 K HN -0.028 nan 8.250 nan 0.000 0.475 292 P HA 0.351 nan 4.420 nan 0.000 0.269 292 P C -0.657 176.763 177.300 0.201 0.000 1.209 292 P CA -0.083 63.070 63.100 0.088 0.000 0.776 292 P CB 0.106 31.817 31.700 0.018 0.000 0.876 293 F N -0.836 119.132 119.950 0.030 0.000 2.662 293 F HA 0.655 5.180 4.527 -0.003 0.000 0.312 293 F C -1.101 174.744 175.800 0.074 0.000 1.113 293 F CA -1.294 56.732 58.000 0.044 0.000 0.951 293 F CB 1.044 40.061 39.000 0.030 0.000 1.344 293 F HN 0.009 nan 8.300 nan 0.000 0.462 294 D N 1.844 122.350 120.400 0.177 0.000 2.181 294 D HA 0.399 5.038 4.640 -0.003 0.000 0.248 294 D C -0.949 175.467 176.300 0.192 0.000 1.020 294 D CA -0.226 53.842 54.000 0.113 0.000 0.891 294 D CB 2.296 43.189 40.800 0.154 0.000 1.187 294 D HN 0.711 nan 8.370 nan 0.000 0.443 295 L N 2.617 123.910 121.223 0.117 0.000 2.331 295 L HA 0.382 4.720 4.340 -0.003 0.000 0.278 295 L C -0.458 176.529 176.870 0.195 0.000 1.106 295 L CA -0.185 54.760 54.840 0.176 0.000 0.824 295 L CB 0.842 42.961 42.059 0.101 0.000 1.142 295 L HN 0.250 nan 8.230 nan 0.000 0.443 296 V N 1.506 121.551 119.914 0.218 0.000 3.126 296 V HA 0.777 4.895 4.120 -0.003 0.000 0.314 296 V C -0.433 175.789 176.094 0.213 0.000 1.138 296 V CA -0.393 62.015 62.300 0.180 0.000 1.034 296 V CB 1.843 33.726 31.823 0.100 0.000 1.075 296 V HN 0.851 nan 8.190 nan 0.000 0.442 297 T N 2.198 116.825 114.554 0.122 0.000 2.841 297 T HA 0.687 5.036 4.350 -0.003 0.000 0.283 297 T C -0.717 173.987 174.700 0.007 0.000 1.000 297 T CA -0.530 61.556 62.100 -0.024 0.000 0.977 297 T CB 0.773 69.541 68.868 -0.167 0.000 0.979 297 T HN 0.753 nan 8.240 nan 0.000 0.446 298 L N 5.513 126.711 121.223 -0.041 0.000 2.360 298 L HA 0.503 4.842 4.340 -0.003 0.000 0.271 298 L C -2.053 174.799 176.870 -0.030 0.000 1.057 298 L CA -2.555 52.273 54.840 -0.020 0.000 0.803 298 L CB 1.114 43.156 42.059 -0.027 0.000 1.207 298 L HN 0.481 nan 8.230 nan 0.000 0.445 299 P HA 0.022 nan 4.420 nan 0.000 0.266 299 P C -0.741 176.524 177.300 -0.058 0.000 1.195 299 P CA -0.154 62.934 63.100 -0.020 0.000 0.768 299 P CB 0.626 32.318 31.700 -0.013 0.000 0.838 300 V N -0.054 119.807 119.914 -0.089 0.000 2.975 300 V HA 0.673 4.791 4.120 -0.003 0.000 0.318 300 V C 0.049 176.081 176.094 -0.103 0.000 1.077 300 V CA -0.881 61.356 62.300 -0.105 0.000 1.000 300 V CB 1.804 33.542 31.823 -0.142 0.000 1.066 300 V HN 0.517 nan 8.190 nan 0.000 0.452 301 S N 2.134 117.780 115.700 -0.089 0.000 2.695 301 S HA 0.566 5.034 4.470 -0.003 0.000 0.275 301 S C -0.376 174.164 174.600 -0.100 0.000 1.203 301 S CA -0.472 57.677 58.200 -0.086 0.000 1.061 301 S CB -0.035 63.129 63.200 -0.059 0.000 1.152 301 S HN 1.015 nan 8.310 nan 0.000 0.495 302 Q N 3.470 123.186 119.800 -0.139 0.000 2.295 302 Q HA 0.285 4.623 4.340 -0.003 0.000 0.268 302 Q C -0.870 175.007 176.000 -0.206 0.000 1.010 302 Q CA -0.755 54.952 55.803 -0.160 0.000 0.856 302 Q CB 1.432 30.060 28.738 -0.183 0.000 1.349 302 Q HN 0.647 nan 8.270 nan 0.000 0.412 303 M N 2.244 121.742 119.600 -0.171 0.000 2.256 303 M HA -0.143 4.336 4.480 -0.003 0.000 0.392 303 M C 1.242 177.335 176.300 -0.345 0.000 1.406 303 M CA 2.443 57.631 55.300 -0.186 0.000 0.861 303 M CB -0.667 31.868 32.600 -0.108 0.000 1.977 303 M HN 1.117 nan 8.290 nan 0.000 0.492 304 G N 3.279 111.828 108.800 -0.419 0.000 2.347 304 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.247 304 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.247 304 G C 0.682 174.947 174.900 -1.058 0.000 1.037 304 G CA 0.358 44.954 45.100 -0.839 0.000 0.622 304 G HN 0.576 nan 8.290 nan 0.000 0.521 305 M N 0.645 119.811 119.600 -0.723 0.000 2.556 305 M HA 0.496 4.974 4.480 -0.003 0.000 0.245 305 M C 2.264 178.355 176.300 -0.349 0.000 1.128 305 M CA 1.049 55.978 55.300 -0.617 0.000 1.069 305 M CB -0.372 31.935 32.600 -0.488 0.000 1.469 305 M HN 0.786 nan 8.290 nan 0.000 0.494 306 A N 0.179 122.842 122.820 -0.262 0.000 2.465 306 A HA 0.383 4.702 4.320 -0.003 0.000 0.255 306 A C 0.746 178.277 177.584 -0.088 0.000 1.274 306 A CA -0.385 51.579 52.037 -0.122 0.000 0.920 306 A CB -0.260 18.677 19.000 -0.105 0.000 1.033 306 A HN 0.318 nan 8.150 nan 0.000 0.516 307 I N 1.492 121.975 120.570 -0.146 0.000 2.588 307 I HA 0.233 4.402 4.170 -0.003 0.000 0.283 307 I C 1.176 177.318 176.117 0.041 0.000 1.119 307 I CA -0.331 60.917 61.300 -0.086 0.000 1.419 307 I CB 1.144 39.007 38.000 -0.228 0.000 1.394 307 I HN 0.324 nan 8.210 nan 0.000 0.562 308 A N 9.049 131.896 122.820 0.044 0.000 2.587 308 A HA 0.086 4.404 4.320 -0.003 0.000 0.233 308 A C -1.517 176.108 177.584 0.068 0.000 1.049 308 A CA -0.531 51.529 52.037 0.039 0.000 0.754 308 A CB -0.468 18.546 19.000 0.024 0.000 0.977 308 A HN 0.668 nan 8.150 nan 0.000 0.509 309 P HA 0.173 nan 4.420 nan 0.000 0.256 309 P C -0.067 177.096 177.300 -0.229 0.000 1.384 309 P CA 0.373 63.376 63.100 -0.163 0.000 0.879 309 P CB -0.055 31.506 31.700 -0.231 0.000 1.403 310 F N 1.194 121.158 119.950 0.024 0.000 2.664 310 F HA 0.073 4.598 4.527 -0.003 0.000 0.301 310 F C 1.660 177.422 175.800 -0.062 0.000 1.126 310 F CA 0.016 58.001 58.000 -0.025 0.000 1.373 310 F CB -0.218 38.711 39.000 -0.119 0.000 1.042 310 F HN -0.029 nan 8.300 nan 0.000 0.535 311 D N -0.373 120.061 120.400 0.058 0.000 2.349 311 D HA -0.012 4.627 4.640 -0.003 0.000 0.215 311 D C 0.315 176.612 176.300 -0.005 0.000 1.016 311 D CA 0.415 54.422 54.000 0.011 0.000 0.870 311 D CB 0.207 41.004 40.800 -0.005 0.000 0.917 311 D HN 0.222 nan 8.370 nan 0.000 0.524 312 K N 0.179 120.571 120.400 -0.012 0.000 2.400 312 K HA 0.504 4.823 4.320 -0.003 0.000 0.246 312 K C -2.810 173.781 176.600 -0.014 0.000 0.995 312 K CA -2.288 53.982 56.287 -0.029 0.000 0.840 312 K CB 1.915 34.380 32.500 -0.059 0.000 1.293 312 K HN -0.238 nan 8.250 nan 0.000 0.445 313 P HA -0.119 nan 4.420 nan 0.000 0.263 313 P C -1.174 176.112 177.300 -0.024 0.000 1.175 313 P CA 0.516 63.615 63.100 -0.002 0.000 0.761 313 P CB 0.323 32.014 31.700 -0.015 0.000 0.794 314 H N 4.325 123.341 119.070 -0.089 0.000 2.609 314 H HA 0.312 4.866 4.556 -0.003 0.000 0.344 314 H C -2.513 172.736 175.328 -0.132 0.000 1.040 314 H CA -2.446 53.503 56.048 -0.164 0.000 1.216 314 H CB 1.630 31.268 29.762 -0.206 0.000 1.529 314 H HN 0.221 nan 8.280 nan 0.000 0.519 315 P HA -0.066 nan 4.420 nan 0.000 0.266 315 P C 0.480 177.813 177.300 0.054 0.000 1.195 315 P CA 0.129 63.089 63.100 -0.232 0.000 0.768 315 P CB 1.646 32.767 31.700 -0.966 0.000 0.838 316 V N 3.057 123.063 119.914 0.153 0.000 2.743 316 V HA 0.160 4.279 4.120 -0.003 0.000 0.237 316 V C 1.038 177.307 176.094 0.291 0.000 1.113 316 V CA 1.424 63.870 62.300 0.243 0.000 1.141 316 V CB -0.411 31.586 31.823 0.290 0.000 0.873 316 V HN 0.646 nan 8.190 nan 0.000 0.486 317 M N -0.400 119.371 119.600 0.285 0.000 2.490 317 M HA 0.667 5.145 4.480 -0.003 0.000 0.286 317 M C -1.024 175.393 176.300 0.196 0.000 1.185 317 M CA -0.844 54.616 55.300 0.267 0.000 0.912 317 M CB 2.278 34.939 32.600 0.101 0.000 1.744 317 M HN 0.013 nan 8.290 nan 0.000 0.494 318 R N 1.966 122.507 120.500 0.069 0.000 2.297 318 R HA 0.755 5.093 4.340 -0.003 0.000 0.308 318 R C -1.971 174.225 176.300 -0.174 0.000 1.029 318 R CA -0.008 56.060 56.100 -0.053 0.000 0.929 318 R CB 0.619 30.815 30.300 -0.172 0.000 1.046 318 R HN 0.842 nan 8.270 nan 0.000 0.461 319 I N 3.847 124.199 120.570 -0.365 0.000 2.330 319 I HA 0.231 4.399 4.170 -0.003 0.000 0.289 319 I C -0.389 175.541 176.117 -0.312 0.000 1.001 319 I CA -0.621 60.420 61.300 -0.431 0.000 1.193 319 I CB 1.717 39.214 38.000 -0.837 0.000 1.345 319 I HN 0.545 nan 8.210 nan 0.000 0.461 320 Q N 9.412 129.106 119.800 -0.176 0.000 2.400 320 Q HA 0.456 4.794 4.340 -0.003 0.000 0.255 320 Q C -2.584 173.371 176.000 -0.076 0.000 1.008 320 Q CA -2.152 53.583 55.803 -0.112 0.000 0.841 320 Q CB 1.350 30.018 28.738 -0.116 0.000 1.220 320 Q HN 0.207 nan 8.270 nan 0.000 0.474 321 P HA 0.151 nan 4.420 nan 0.000 0.268 321 P C -0.769 176.516 177.300 -0.024 0.000 1.204 321 P CA 0.122 63.224 63.100 0.003 0.000 0.768 321 P CB 0.406 32.131 31.700 0.041 0.000 0.842 322 I N -1.555 118.997 120.570 -0.029 0.000 2.865 322 I HA 0.798 4.967 4.170 -0.003 0.000 0.302 322 I C -0.679 175.425 176.117 -0.022 0.000 1.140 322 I CA -1.654 59.625 61.300 -0.035 0.000 1.021 322 I CB 2.667 40.633 38.000 -0.058 0.000 1.233 322 I HN 0.164 nan 8.210 nan 0.000 0.427 323 A N 6.390 129.198 122.820 -0.020 0.000 3.175 323 A HA 0.667 4.986 4.320 -0.003 0.000 0.289 323 A C -0.053 177.525 177.584 -0.010 0.000 1.429 323 A CA -0.457 51.572 52.037 -0.013 0.000 1.155 323 A CB -0.860 18.132 19.000 -0.013 0.000 1.169 323 A HN 0.713 nan 8.150 nan 0.000 0.574 324 I N -3.007 117.558 120.570 -0.008 0.000 3.067 324 I HA 0.640 4.808 4.170 -0.003 0.000 0.312 324 I C -0.057 176.065 176.117 0.008 0.000 1.073 324 I CA -0.890 60.409 61.300 -0.002 0.000 1.016 324 I CB 1.925 39.922 38.000 -0.006 0.000 1.227 324 I HN 0.014 nan 8.210 nan 0.000 0.456 325 S N 2.292 118.001 115.700 0.014 0.000 2.537 325 S HA 0.548 5.017 4.470 -0.003 0.000 0.286 325 S C -0.038 174.582 174.600 0.033 0.000 1.299 325 S CA -0.178 58.036 58.200 0.022 0.000 1.067 325 S CB 0.412 63.626 63.200 0.023 0.000 0.864 325 S HN 0.873 nan 8.310 nan 0.000 0.494 326 A N 2.025 124.869 122.820 0.040 0.000 2.574 326 A HA 0.722 5.040 4.320 -0.003 0.000 0.297 326 A C 0.245 177.867 177.584 0.064 0.000 1.062 326 A CA -0.529 51.543 52.037 0.058 0.000 0.686 326 A CB 1.274 20.313 19.000 0.065 0.000 1.285 326 A HN 0.970 nan 8.150 nan 0.000 0.403 327 S N 0.483 116.229 115.700 0.076 0.000 2.993 327 S HA 0.408 4.877 4.470 -0.003 0.000 0.257 327 S C 0.803 175.458 174.600 0.093 0.000 0.997 327 S CA 0.408 58.654 58.200 0.078 0.000 1.191 327 S CB -0.272 62.961 63.200 0.055 0.000 1.143 327 S HN 1.833 nan 8.310 nan 0.000 0.655 328 G N 1.155 110.023 108.800 0.113 0.000 2.491 328 G HA2 0.561 4.519 3.960 -0.003 0.000 0.238 328 G HA3 0.561 4.519 3.960 -0.003 0.000 0.238 328 G C -0.083 174.888 174.900 0.119 0.000 1.277 328 G CA 0.152 45.312 45.100 0.100 0.000 0.851 328 G HN 0.919 nan 8.290 nan 0.000 0.573 329 A N 0.855 123.650 122.820 -0.041 0.000 2.527 329 A HA 0.673 4.992 4.320 -0.003 0.000 0.293 329 A C -1.043 176.219 177.584 -0.538 0.000 1.117 329 A CA -0.733 51.179 52.037 -0.209 0.000 0.723 329 A CB 1.885 20.841 19.000 -0.073 0.000 1.313 329 A HN 1.125 nan 8.150 nan 0.000 0.411 330 L N 2.232 122.925 121.223 -0.883 0.000 2.259 330 L HA 0.576 4.914 4.340 -0.003 0.000 0.288 330 L C -2.260 174.371 176.870 -0.399 0.000 1.051 330 L CA -1.527 52.822 54.840 -0.820 0.000 0.824 330 L CB 0.391 41.632 42.059 -1.363 0.000 1.206 330 L HN 0.443 nan 8.230 nan 0.000 0.429 331 P HA 0.264 nan 4.420 nan 0.000 0.274 331 P C -0.143 177.092 177.300 -0.108 0.000 1.231 331 P CA -0.353 62.663 63.100 -0.139 0.000 0.790 331 P CB 0.764 32.407 31.700 -0.094 0.000 0.951 332 D N -0.504 119.858 120.400 -0.063 0.000 2.117 332 D HA -0.048 4.590 4.640 -0.003 0.000 0.197 332 D C 0.180 176.468 176.300 -0.020 0.000 0.987 332 D CA 1.588 55.569 54.000 -0.032 0.000 0.829 332 D CB -0.106 40.685 40.800 -0.015 0.000 0.961 332 D HN 0.344 nan 8.370 nan 0.000 0.460 333 T N -0.089 114.453 114.554 -0.021 0.000 2.881 333 T HA 0.452 4.800 4.350 -0.003 0.000 0.290 333 T C 1.101 175.795 174.700 -0.009 0.000 1.000 333 T CA -0.557 61.538 62.100 -0.008 0.000 0.978 333 T CB 2.283 71.150 68.868 -0.002 0.000 0.997 333 T HN -0.176 nan 8.240 nan 0.000 0.443 334 L N 1.144 122.368 121.223 0.002 0.000 2.362 334 L HA 0.461 4.799 4.340 -0.003 0.000 0.204 334 L C 1.001 177.885 176.870 0.024 0.000 1.060 334 L CA 0.139 54.984 54.840 0.008 0.000 0.827 334 L CB 0.441 42.510 42.059 0.017 0.000 1.027 334 L HN 0.589 nan 8.230 nan 0.000 0.474 335 S N -1.372 114.346 115.700 0.031 0.000 2.595 335 S HA 0.445 4.913 4.470 -0.003 0.000 0.270 335 S C -1.422 173.202 174.600 0.041 0.000 1.145 335 S CA -0.644 57.584 58.200 0.047 0.000 0.825 335 S CB 1.598 64.843 63.200 0.075 0.000 1.107 335 S HN 0.114 nan 8.310 nan 0.000 0.461 336 S N 2.116 117.847 115.700 0.051 0.000 2.478 336 S HA 0.816 5.284 4.470 -0.003 0.000 0.312 336 S C -1.089 173.551 174.600 0.067 0.000 1.094 336 S CA -0.684 57.541 58.200 0.041 0.000 1.081 336 S CB 0.959 64.178 63.200 0.033 0.000 1.007 336 S HN 0.442 nan 8.310 nan 0.000 0.475 337 L N 3.309 124.549 121.223 0.029 0.000 2.352 337 L HA 0.666 5.004 4.340 -0.003 0.000 0.269 337 L C -1.726 175.149 176.870 0.007 0.000 1.034 337 L CA -1.714 53.141 54.840 0.025 0.000 0.806 337 L CB 0.038 41.993 42.059 -0.174 0.000 1.244 337 L HN 0.569 nan 8.230 nan 0.000 0.447 338 P HA 0.273 nan 4.420 nan 0.000 0.272 338 P C -0.984 176.282 177.300 -0.056 0.000 1.240 338 P CA -0.578 62.549 63.100 0.046 0.000 0.791 338 P CB 0.501 32.297 31.700 0.160 0.000 0.978 339 A N 1.453 124.247 122.820 -0.042 0.000 2.366 339 A HA 0.281 4.599 4.320 -0.003 0.000 0.249 339 A C 0.575 178.079 177.584 -0.133 0.000 1.084 339 A CA -0.586 51.402 52.037 -0.082 0.000 0.794 339 A CB -0.365 18.602 19.000 -0.054 0.000 1.034 339 A HN 0.573 nan 8.150 nan 0.000 0.491 340 L N 2.338 123.464 121.223 -0.162 0.000 2.490 340 L HA 0.165 4.504 4.340 -0.003 0.000 0.274 340 L C -1.433 175.298 176.870 -0.232 0.000 1.201 340 L CA -1.175 53.531 54.840 -0.223 0.000 0.869 340 L CB -0.051 41.902 42.059 -0.177 0.000 1.123 340 L HN 0.599 nan 8.230 nan 0.000 0.484 341 P HA 0.047 nan 4.420 nan 0.000 0.270 341 P C -0.529 176.673 177.300 -0.163 0.000 1.223 341 P CA -0.406 62.521 63.100 -0.289 0.000 0.785 341 P CB 0.571 31.964 31.700 -0.511 0.000 0.923 342 S N 1.226 116.875 115.700 -0.085 0.000 2.549 342 S HA 0.016 4.485 4.470 -0.003 0.000 0.286 342 S C 1.492 176.065 174.600 -0.044 0.000 1.314 342 S CA -0.428 57.741 58.200 -0.051 0.000 1.062 342 S CB 0.058 63.244 63.200 -0.022 0.000 0.865 342 S HN 0.304 nan 8.310 nan 0.000 0.498 343 L N 1.705 122.905 121.223 -0.038 0.000 2.313 343 L HA 0.144 4.482 4.340 -0.003 0.000 0.214 343 L C 1.445 178.312 176.870 -0.005 0.000 1.119 343 L CA 1.019 55.844 54.840 -0.025 0.000 0.809 343 L CB -0.557 41.486 42.059 -0.027 0.000 0.933 343 L HN 0.561 nan 8.230 nan 0.000 0.449 344 E N 0.475 120.672 120.200 -0.004 0.000 2.415 344 E HA 0.178 4.527 4.350 -0.003 0.000 0.260 344 E C 1.198 177.807 176.600 0.014 0.000 1.016 344 E CA 0.843 57.246 56.400 0.004 0.000 0.924 344 E CB 0.115 29.816 29.700 0.002 0.000 0.961 344 E HN 0.384 nan 8.360 nan 0.000 0.459 345 G N 3.848 112.658 108.800 0.016 0.000 2.179 345 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.260 345 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.260 345 G C 0.449 175.371 174.900 0.036 0.000 0.977 345 G CA 0.302 45.416 45.100 0.024 0.000 0.641 345 G HN 0.464 nan 8.290 nan 0.000 0.533 346 L N 1.726 122.973 121.223 0.041 0.000 2.426 346 L HA 0.316 4.655 4.340 -0.003 0.000 0.271 346 L C 1.154 178.057 176.870 0.055 0.000 1.169 346 L CA -0.228 54.650 54.840 0.064 0.000 0.836 346 L CB 0.502 42.604 42.059 0.072 0.000 1.112 346 L HN 0.112 nan 8.230 nan 0.000 0.465 347 T N 2.392 116.988 114.554 0.069 0.000 2.902 347 T HA 0.181 4.529 4.350 -0.003 0.000 0.301 347 T C 0.092 174.816 174.700 0.039 0.000 1.012 347 T CA -0.346 61.780 62.100 0.043 0.000 1.151 347 T CB 0.679 69.577 68.868 0.050 0.000 0.946 347 T HN 0.253 nan 8.240 nan 0.000 0.542 348 V N 5.394 125.297 119.914 -0.018 0.000 2.459 348 V HA 0.491 4.609 4.120 -0.003 0.000 0.295 348 V C 0.249 176.247 176.094 -0.160 0.000 1.029 348 V CA -0.884 61.390 62.300 -0.043 0.000 0.874 348 V CB 1.508 33.309 31.823 -0.037 0.000 0.985 348 V HN 0.742 nan 8.190 nan 0.000 0.438 349 R N 3.456 123.802 120.500 -0.257 0.000 2.480 349 R HA 0.516 4.855 4.340 -0.003 0.000 0.306 349 R C -0.930 175.156 176.300 -0.357 0.000 0.958 349 R CA -0.836 54.968 56.100 -0.494 0.000 0.861 349 R CB 2.306 31.944 30.300 -1.104 0.000 1.171 349 R HN 0.621 nan 8.270 nan 0.000 0.445 350 K N 3.084 123.320 120.400 -0.273 0.000 2.234 350 K HA 0.338 4.656 4.320 -0.003 0.000 0.282 350 K C -0.667 175.818 176.600 -0.190 0.000 1.039 350 K CA -0.553 55.624 56.287 -0.183 0.000 0.928 350 K CB 0.843 33.269 32.500 -0.124 0.000 1.039 350 K HN 0.151 nan 8.250 nan 0.000 0.470 351 L N 3.157 124.279 121.223 -0.168 0.000 2.427 351 L HA 0.174 4.512 4.340 -0.003 0.000 0.264 351 L C -0.681 176.102 176.870 -0.144 0.000 0.989 351 L CA -0.423 54.326 54.840 -0.150 0.000 0.865 351 L CB 1.464 43.400 42.059 -0.205 0.000 1.209 351 L HN 0.482 nan 8.230 nan 0.000 0.430 352 Q N 3.323 123.073 119.800 -0.085 0.000 2.349 352 Q HA 0.500 4.838 4.340 -0.003 0.000 0.254 352 Q C -1.083 174.881 176.000 -0.059 0.000 0.980 352 Q CA 0.032 55.794 55.803 -0.069 0.000 0.924 352 Q CB 0.721 29.436 28.738 -0.039 0.000 1.209 352 Q HN 0.537 nan 8.270 nan 0.000 0.445 353 L N 3.134 124.298 121.223 -0.099 0.000 2.331 353 L HA 0.529 4.867 4.340 -0.003 0.000 0.278 353 L C 0.137 176.956 176.870 -0.086 0.000 1.106 353 L CA -0.445 54.323 54.840 -0.119 0.000 0.824 353 L CB 0.723 42.618 42.059 -0.273 0.000 1.142 353 L HN 0.793 nan 8.230 nan 0.000 0.443 354 S N 3.203 118.874 115.700 -0.048 0.000 2.579 354 S HA 0.828 5.296 4.470 -0.003 0.000 0.272 354 S C -0.929 173.679 174.600 0.012 0.000 1.141 354 S CA -1.057 57.140 58.200 -0.004 0.000 0.843 354 S CB 2.187 65.399 63.200 0.019 0.000 1.122 354 S HN 0.532 nan 8.310 nan 0.000 0.468 355 M N 1.894 121.517 119.600 0.038 0.000 2.393 355 M HA 0.420 4.898 4.480 -0.003 0.000 0.299 355 M C -1.093 175.256 176.300 0.081 0.000 1.103 355 M CA -0.644 54.686 55.300 0.051 0.000 0.910 355 M CB 1.877 34.500 32.600 0.039 0.000 1.659 355 M HN 0.777 nan 8.290 nan 0.000 0.445 356 D N 4.920 125.396 120.400 0.128 0.000 2.531 356 D HA 0.013 4.651 4.640 -0.003 0.000 0.239 356 D C -1.491 174.861 176.300 0.086 0.000 1.144 356 D CA -0.794 53.296 54.000 0.150 0.000 0.869 356 D CB 1.210 42.191 40.800 0.302 0.000 1.160 356 D HN 0.338 nan 8.370 nan 0.000 0.484 357 P HA -0.159 nan 4.420 nan 0.000 0.220 357 P C 1.718 178.975 177.300 -0.072 0.000 1.148 357 P CA 0.793 63.891 63.100 -0.004 0.000 0.803 357 P CB 0.149 31.846 31.700 -0.005 0.000 0.782 358 M N -1.166 118.338 119.600 -0.160 0.000 2.296 358 M HA -0.082 4.396 4.480 -0.003 0.000 0.265 358 M C 2.060 178.065 176.300 -0.492 0.000 1.064 358 M CA 1.213 56.262 55.300 -0.417 0.000 1.109 358 M CB -0.386 31.781 32.600 -0.721 0.000 1.396 358 M HN -0.077 nan 8.290 nan 0.000 0.430 359 L N -0.355 120.758 121.223 -0.184 0.000 2.044 359 L HA -0.235 4.104 4.340 -0.003 0.000 0.205 359 L C 1.789 178.685 176.870 0.044 0.000 1.075 359 L CA 1.588 56.494 54.840 0.110 0.000 0.747 359 L CB -0.567 41.698 42.059 0.343 0.000 0.903 359 L HN 0.245 nan 8.230 nan 0.000 0.435 360 D N -0.172 120.245 120.400 0.029 0.000 2.104 360 D HA -0.259 4.380 4.640 -0.003 0.000 0.194 360 D C 2.444 178.746 176.300 0.003 0.000 0.994 360 D CA 2.200 56.218 54.000 0.029 0.000 0.830 360 D CB -0.029 40.791 40.800 0.033 0.000 0.959 360 D HN 0.384 nan 8.370 nan 0.000 0.452 361 M N 0.094 119.674 119.600 -0.034 0.000 2.059 361 M HA -0.084 4.395 4.480 -0.003 0.000 0.259 361 M C 2.511 178.789 176.300 -0.038 0.000 1.072 361 M CA 1.593 56.869 55.300 -0.040 0.000 1.117 361 M CB -1.390 31.170 32.600 -0.066 0.000 1.320 361 M HN 0.011 nan 8.290 nan 0.000 0.408 362 M N 0.220 119.781 119.600 -0.065 0.000 2.159 362 M HA -0.037 4.442 4.480 -0.003 0.000 0.263 362 M C 2.509 178.803 176.300 -0.010 0.000 1.063 362 M CA 1.692 56.966 55.300 -0.042 0.000 1.110 362 M CB -0.841 31.725 32.600 -0.056 0.000 1.374 362 M HN 0.652 nan 8.290 nan 0.000 0.411 363 G N 0.055 108.858 108.800 0.005 0.000 2.404 363 G HA2 -0.196 3.763 3.960 -0.003 0.000 0.215 363 G HA3 -0.196 3.763 3.960 -0.003 0.000 0.215 363 G C 1.484 176.405 174.900 0.035 0.000 1.174 363 G CA 0.587 45.698 45.100 0.019 0.000 0.780 363 G HN 0.342 nan 8.290 nan 0.000 0.537 364 M N 0.404 120.023 119.600 0.032 0.000 2.229 364 M HA 0.013 4.492 4.480 -0.003 0.000 0.264 364 M C 3.193 179.513 176.300 0.032 0.000 1.063 364 M CA 1.719 57.040 55.300 0.036 0.000 1.114 364 M CB -0.332 32.282 32.600 0.024 0.000 1.387 364 M HN 0.426 nan 8.290 nan 0.000 0.420 365 Q N 0.274 120.084 119.800 0.017 0.000 2.046 365 Q HA -0.153 4.186 4.340 -0.003 0.000 0.200 365 Q C 1.899 177.910 176.000 0.018 0.000 0.975 365 Q CA 1.991 57.801 55.803 0.012 0.000 0.836 365 Q CB -0.949 27.788 28.738 -0.002 0.000 0.896 365 Q HN 0.665 nan 8.270 nan 0.000 0.428 366 M N -0.460 119.149 119.600 0.015 0.000 2.296 366 M HA -0.021 4.457 4.480 -0.003 0.000 0.265 366 M C 2.181 178.508 176.300 0.044 0.000 1.064 366 M CA 1.275 56.581 55.300 0.009 0.000 1.109 366 M CB 0.034 32.626 32.600 -0.013 0.000 1.396 366 M HN 0.477 nan 8.290 nan 0.000 0.430 367 L N 0.720 121.998 121.223 0.093 0.000 2.056 367 L HA -0.194 4.144 4.340 -0.003 0.000 0.207 367 L C 2.135 179.128 176.870 0.204 0.000 1.078 367 L CA 1.694 56.654 54.840 0.199 0.000 0.749 367 L CB -0.413 41.751 42.059 0.175 0.000 0.901 367 L HN 0.284 nan 8.230 nan 0.000 0.433 368 M N -0.471 119.196 119.600 0.111 0.000 2.132 368 M HA -0.091 4.387 4.480 -0.003 0.000 0.263 368 M C 2.495 178.827 176.300 0.054 0.000 1.065 368 M CA 1.919 57.270 55.300 0.086 0.000 1.122 368 M CB -1.960 30.670 32.600 0.049 0.000 1.365 368 M HN 0.446 nan 8.290 nan 0.000 0.411 369 E N 1.138 121.353 120.200 0.024 0.000 2.160 369 E HA -0.218 4.130 4.350 -0.003 0.000 0.195 369 E C 2.123 178.690 176.600 -0.054 0.000 0.991 369 E CA 1.950 58.343 56.400 -0.011 0.000 0.810 369 E CB -0.628 29.062 29.700 -0.017 0.000 0.742 369 E HN 0.640 nan 8.360 nan 0.000 0.466 370 K N -2.294 118.054 120.400 -0.087 0.000 2.128 370 K HA 0.096 4.415 4.320 -0.003 0.000 0.202 370 K C 1.592 177.959 176.600 -0.388 0.000 1.050 370 K CA 1.119 57.227 56.287 -0.298 0.000 0.966 370 K CB 0.064 32.291 32.500 -0.455 0.000 0.759 370 K HN 0.484 nan 8.250 nan 0.000 0.454 371 Y N -1.260 119.053 120.300 0.021 0.000 2.589 371 Y HA 0.308 4.854 4.550 -0.007 0.000 0.271 371 Y C 1.068 176.981 175.900 0.021 0.000 1.107 371 Y CA 0.292 58.411 58.100 0.032 0.000 1.273 371 Y CB 1.122 39.620 38.460 0.063 0.000 1.266 371 Y HN 0.240 nan 8.280 nan 0.000 0.504 372 G N 0.726 109.626 108.800 0.165 0.000 2.482 372 G HA2 -0.303 3.656 3.960 -0.003 0.000 0.214 372 G HA3 -0.303 3.656 3.960 -0.003 0.000 0.214 372 G C 0.614 175.563 174.900 0.082 0.000 1.271 372 G CA 0.354 45.510 45.100 0.094 0.000 0.944 372 G HN 0.295 nan 8.290 nan 0.000 0.568 373 D N -0.500 119.931 120.400 0.052 0.000 2.144 373 D HA -0.073 4.566 4.640 -0.003 0.000 0.199 373 D C 2.290 178.602 176.300 0.020 0.000 0.984 373 D CA 2.311 56.329 54.000 0.030 0.000 0.834 373 D CB -0.399 40.413 40.800 0.019 0.000 0.955 373 D HN 0.837 nan 8.370 nan 0.000 0.465 374 Q N -0.787 119.029 119.800 0.026 0.000 2.297 374 Q HA -0.013 4.325 4.340 -0.003 0.000 0.208 374 Q C 2.416 178.393 176.000 -0.037 0.000 0.981 374 Q CA 0.996 56.799 55.803 -0.000 0.000 0.876 374 Q CB -0.220 28.526 28.738 0.014 0.000 0.921 374 Q HN 0.557 nan 8.270 nan 0.000 0.446 375 A N -0.191 122.617 122.820 -0.020 0.000 2.178 375 A HA -0.119 4.200 4.320 -0.003 0.000 0.218 375 A C 1.544 179.083 177.584 -0.076 0.000 1.157 375 A CA 0.975 52.971 52.037 -0.069 0.000 0.689 375 A CB -0.015 18.997 19.000 0.020 0.000 0.787 375 A HN 0.349 nan 8.150 nan 0.000 0.465 376 M N -0.883 118.690 119.600 -0.046 0.000 2.347 376 M HA 0.315 4.794 4.480 -0.003 0.000 0.302 376 M C 0.731 177.002 176.300 -0.047 0.000 1.051 376 M CA -0.384 54.890 55.300 -0.043 0.000 0.988 376 M CB -0.715 31.873 32.600 -0.019 0.000 1.475 376 M HN 0.337 nan 8.290 nan 0.000 0.530 377 A N 0.275 123.062 122.820 -0.056 0.000 2.546 377 A HA 0.438 4.756 4.320 -0.003 0.000 0.243 377 A C 1.494 179.043 177.584 -0.059 0.000 1.063 377 A CA 1.143 53.150 52.037 -0.051 0.000 0.757 377 A CB -0.400 18.569 19.000 -0.052 0.000 0.991 377 A HN 0.912 nan 8.150 nan 0.000 0.503 378 G N 1.194 109.967 108.800 -0.045 0.000 2.234 378 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.260 378 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.260 378 G C 0.248 175.124 174.900 -0.041 0.000 0.987 378 G CA 0.636 45.709 45.100 -0.045 0.000 0.625 378 G HN 0.696 nan 8.290 nan 0.000 0.532 379 M N 2.060 121.635 119.600 -0.041 0.000 2.238 379 M HA 0.411 4.889 4.480 -0.003 0.000 0.350 379 M C -0.070 176.216 176.300 -0.022 0.000 1.138 379 M CA -0.591 54.689 55.300 -0.033 0.000 1.040 379 M CB 1.413 33.990 32.600 -0.039 0.000 1.639 379 M HN 0.452 nan 8.290 nan 0.000 0.451 403 D N 5.708 125.825 120.400 -0.471 0.000 2.393 403 D HA 0.228 4.866 4.640 -0.003 0.000 0.232 403 D C 0.797 176.595 176.300 -0.837 0.000 1.192 403 D CA -0.328 53.372 54.000 -0.500 0.000 0.882 403 D CB 0.170 40.844 40.800 -0.210 0.000 1.038 403 D HN 0.353 nan 8.370 nan 0.000 0.499 404 F N 1.317 120.816 119.950 -0.750 0.000 2.748 404 F HA 0.160 4.686 4.527 -0.001 0.000 0.299 404 F C 1.224 176.826 175.800 -0.330 0.000 1.154 404 F CA 0.124 57.766 58.000 -0.597 0.000 1.446 404 F CB -0.592 38.224 39.000 -0.306 0.000 1.112 404 F HN 0.355 nan 8.300 nan 0.000 0.584 405 H N -0.910 117.790 119.070 -0.618 0.000 2.521 405 H HA 0.016 4.572 4.556 -0.000 0.000 0.286 405 H C 0.355 175.346 175.328 -0.561 0.000 1.034 405 H CA 1.665 57.403 56.048 -0.517 0.000 1.278 405 H CB -0.186 29.242 29.762 -0.556 0.000 1.386 405 H HN 0.476 nan 8.280 nan 0.000 0.567 406 H N -1.994 117.068 119.070 -0.014 0.000 2.665 406 H HA 0.417 4.971 4.556 -0.003 0.000 0.248 406 H C 0.976 176.329 175.328 0.041 0.000 1.175 406 H CA 0.354 56.422 56.048 0.033 0.000 0.952 406 H CB 0.947 30.723 29.762 0.023 0.000 1.883 406 H HN 0.278 nan 8.280 nan 0.000 0.623 407 A N -0.011 122.871 122.820 0.104 0.000 2.132 407 A HA 0.059 4.377 4.320 -0.003 0.000 0.213 407 A C 0.752 178.417 177.584 0.135 0.000 1.154 407 A CA 0.162 52.292 52.037 0.154 0.000 0.753 407 A CB 0.195 19.334 19.000 0.232 0.000 0.826 407 A HN 0.211 nan 8.150 nan 0.000 0.469 408 N N 1.145 119.904 118.700 0.099 0.000 2.430 408 N HA 0.461 5.199 4.740 -0.003 0.000 0.292 408 N C -0.873 174.696 175.510 0.100 0.000 1.051 408 N CA 0.053 53.139 53.050 0.061 0.000 0.917 408 N CB 1.312 39.806 38.487 0.011 0.000 1.164 408 N HN 0.333 nan 8.380 nan 0.000 0.484 409 K N 1.289 121.740 120.400 0.085 0.000 2.512 409 K HA 0.612 4.930 4.320 -0.003 0.000 0.263 409 K C -0.848 175.810 176.600 0.096 0.000 0.966 409 K CA -0.651 55.700 56.287 0.107 0.000 0.851 409 K CB 2.194 34.750 32.500 0.092 0.000 1.395 409 K HN 0.346 nan 8.250 nan 0.000 0.440 410 I N 1.782 122.424 120.570 0.121 0.000 2.498 410 I HA 0.213 4.381 4.170 -0.003 0.000 0.290 410 I C -0.506 175.660 176.117 0.081 0.000 1.032 410 I CA -0.924 60.438 61.300 0.103 0.000 1.073 410 I CB 1.696 39.800 38.000 0.174 0.000 1.251 410 I HN 0.621 nan 8.210 nan 0.000 0.426 411 N N 4.573 123.298 118.700 0.042 0.000 2.716 411 N HA -0.198 4.540 4.740 -0.003 0.000 0.250 411 N C 0.889 176.422 175.510 0.038 0.000 1.033 411 N CA 1.423 54.491 53.050 0.030 0.000 0.727 411 N CB -0.997 37.511 38.487 0.035 0.000 0.950 411 N HN 1.193 nan 8.380 nan 0.000 0.541 412 G N -1.635 107.190 108.800 0.041 0.000 2.153 412 G HA2 -0.324 3.635 3.960 -0.003 0.000 0.252 412 G HA3 -0.324 3.635 3.960 -0.003 0.000 0.252 412 G C -0.324 174.609 174.900 0.055 0.000 0.994 412 G CA 0.518 45.645 45.100 0.044 0.000 0.698 412 G HN 0.460 nan 8.290 nan 0.000 0.521 413 Q N -0.401 119.442 119.800 0.072 0.000 2.304 413 Q HA 0.681 5.019 4.340 -0.003 0.000 0.270 413 Q C 0.186 176.261 176.000 0.125 0.000 1.035 413 Q CA 0.128 55.979 55.803 0.081 0.000 0.781 413 Q CB 1.879 30.656 28.738 0.065 0.000 1.261 413 Q HN 0.836 nan 8.270 nan 0.000 0.444 414 A N 2.665 125.571 122.820 0.142 0.000 2.425 414 A HA 0.294 4.612 4.320 -0.003 0.000 0.249 414 A C -0.157 177.574 177.584 0.246 0.000 1.084 414 A CA -0.322 51.844 52.037 0.216 0.000 0.781 414 A CB -0.017 19.151 19.000 0.280 0.000 1.019 414 A HN 0.647 nan 8.150 nan 0.000 0.490 415 F N 2.027 122.062 119.950 0.141 0.000 2.579 415 F HA 0.079 4.604 4.527 -0.004 0.000 0.397 415 F C 0.177 176.068 175.800 0.153 0.000 1.027 415 F CA 0.774 58.851 58.000 0.130 0.000 1.217 415 F CB 0.291 39.354 39.000 0.106 0.000 0.986 415 F HN 0.564 nan 8.300 nan 0.000 0.551 416 D N 6.987 127.016 120.400 -0.619 0.000 2.440 416 D HA 0.114 4.753 4.640 -0.003 0.000 0.239 416 D C 0.748 176.456 176.300 -0.986 0.000 1.084 416 D CA -0.417 53.209 54.000 -0.623 0.000 0.843 416 D CB 1.241 41.875 40.800 -0.276 0.000 1.097 416 D HN 0.811 nan 8.370 nan 0.000 0.531 417 M N 3.096 122.096 119.600 -1.000 0.000 2.374 417 M HA -0.067 4.412 4.480 -0.003 0.000 0.264 417 M C 0.303 176.427 176.300 -0.292 0.000 1.067 417 M CA 1.281 56.211 55.300 -0.617 0.000 1.103 417 M CB 0.073 32.531 32.600 -0.236 0.000 1.402 417 M HN 0.266 nan 8.290 nan 0.000 0.444 418 N N -0.529 118.008 118.700 -0.271 0.000 2.230 418 N HA 0.029 4.768 4.740 -0.003 0.000 0.202 418 N C -0.582 174.836 175.510 -0.154 0.000 1.119 418 N CA 0.037 52.980 53.050 -0.178 0.000 0.851 418 N CB 0.541 38.937 38.487 -0.151 0.000 0.990 418 N HN -0.086 nan 8.380 nan 0.000 0.497 419 K N 1.312 121.605 120.400 -0.178 0.000 2.701 419 K HA 0.342 4.661 4.320 -0.003 0.000 0.212 419 K C -2.885 173.652 176.600 -0.106 0.000 1.035 419 K CA -2.261 53.951 56.287 -0.126 0.000 1.048 419 K CB 0.813 33.245 32.500 -0.113 0.000 1.234 419 K HN -0.163 nan 8.250 nan 0.000 0.540 420 P HA 0.049 nan 4.420 nan 0.000 0.265 420 P C 0.515 177.762 177.300 -0.089 0.000 1.193 420 P CA -0.012 63.035 63.100 -0.089 0.000 0.765 420 P CB 0.731 32.376 31.700 -0.091 0.000 0.823 421 M N 3.258 122.766 119.600 -0.154 0.000 2.349 421 M HA 0.067 4.545 4.480 -0.003 0.000 0.266 421 M C -0.337 175.978 176.300 0.025 0.000 1.076 421 M CA 1.543 56.790 55.300 -0.088 0.000 1.126 421 M CB 0.041 32.597 32.600 -0.074 0.000 1.392 421 M HN 0.397 nan 8.290 nan 0.000 0.440 422 F N -2.753 117.236 119.950 0.066 0.000 2.807 422 F HA 0.676 5.201 4.527 -0.003 0.000 0.316 422 F C -1.501 174.367 175.800 0.114 0.000 1.162 422 F CA -1.748 56.280 58.000 0.046 0.000 0.910 422 F CB 0.334 39.316 39.000 -0.029 0.000 1.314 422 F HN -0.281 nan 8.300 nan 0.000 0.454 423 A N 1.377 124.434 122.820 0.395 0.000 2.260 423 A HA 0.858 5.176 4.320 -0.003 0.000 0.314 423 A C -0.191 177.670 177.584 0.461 0.000 1.257 423 A CA -0.139 52.106 52.037 0.345 0.000 0.871 423 A CB 0.048 19.164 19.000 0.193 0.000 1.166 423 A HN 1.572 nan 8.150 nan 0.000 0.522 424 A N 2.168 125.324 122.820 0.561 0.000 2.322 424 A HA 0.706 5.024 4.320 -0.003 0.000 0.269 424 A C 0.837 178.649 177.584 0.381 0.000 1.094 424 A CA 0.137 52.480 52.037 0.510 0.000 0.807 424 A CB 0.212 19.590 19.000 0.630 0.000 1.047 424 A HN 2.064 nan 8.150 nan 0.000 0.487 425 A N 1.204 124.235 122.820 0.352 0.000 2.425 425 A HA 0.427 4.746 4.320 -0.003 0.000 0.242 425 A C 0.520 178.294 177.584 0.316 0.000 1.077 425 A CA 0.008 52.208 52.037 0.272 0.000 0.781 425 A CB 0.089 19.216 19.000 0.211 0.000 1.020 425 A HN 0.805 nan 8.150 nan 0.000 0.494 426 K N 0.668 121.199 120.400 0.218 0.000 2.183 426 K HA 0.448 4.767 4.320 -0.003 0.000 0.274 426 K C 0.857 177.524 176.600 0.112 0.000 1.009 426 K CA 0.552 56.954 56.287 0.192 0.000 0.888 426 K CB 0.610 33.191 32.500 0.135 0.000 1.078 426 K HN 1.585 nan 8.250 nan 0.000 0.459 427 G N 3.098 111.937 108.800 0.065 0.000 2.179 427 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.257 427 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.257 427 G C -0.463 174.417 174.900 -0.034 0.000 1.010 427 G CA 0.332 45.417 45.100 -0.024 0.000 0.736 427 G HN 0.615 nan 8.290 nan 0.000 0.513 428 Q N -1.179 118.614 119.800 -0.012 0.000 2.285 428 Q HA 0.485 4.824 4.340 -0.003 0.000 0.269 428 Q C -0.801 175.202 176.000 0.007 0.000 1.030 428 Q CA -1.032 54.785 55.803 0.023 0.000 0.788 428 Q CB 1.695 30.487 28.738 0.089 0.000 1.266 428 Q HN 0.270 nan 8.270 nan 0.000 0.438 429 Y N 1.500 121.825 120.300 0.042 0.000 2.610 429 Y HA -0.011 4.537 4.550 -0.003 0.000 0.332 429 Y C 0.578 176.508 175.900 0.049 0.000 1.201 429 Y CA 0.878 58.987 58.100 0.016 0.000 1.465 429 Y CB 0.581 39.050 38.460 0.014 0.000 1.283 429 Y HN 0.442 nan 8.280 nan 0.000 0.563 430 E N 2.505 122.835 120.200 0.217 0.000 2.299 430 E HA 0.445 4.793 4.350 -0.003 0.000 0.265 430 E C -0.785 175.940 176.600 0.208 0.000 0.911 430 E CA -1.279 55.265 56.400 0.240 0.000 0.789 430 E CB 1.971 31.912 29.700 0.402 0.000 1.246 430 E HN 0.380 nan 8.360 nan 0.000 0.427 431 R N 1.904 122.539 120.500 0.225 0.000 2.246 431 R HA 0.225 4.563 4.340 -0.003 0.000 0.332 431 R C -1.419 175.065 176.300 0.307 0.000 0.974 431 R CA -0.601 55.604 56.100 0.174 0.000 0.837 431 R CB 0.572 30.919 30.300 0.079 0.000 1.145 431 R HN 0.396 nan 8.270 nan 0.000 0.467 432 W N 3.501 124.742 121.300 -0.098 0.000 2.433 432 W HA 0.331 4.989 4.660 -0.003 0.000 0.315 432 W C -0.329 176.109 176.519 -0.135 0.000 1.087 432 W CA -0.669 56.602 57.345 -0.123 0.000 1.205 432 W CB 1.431 30.825 29.460 -0.109 0.000 1.288 432 W HN 0.090 nan 8.180 nan 0.000 0.504 433 V N 6.210 126.149 119.914 0.043 0.000 2.334 433 V HA 0.388 4.507 4.120 -0.003 0.000 0.281 433 V C -0.325 175.719 176.094 -0.084 0.000 1.016 433 V CA -0.840 61.445 62.300 -0.025 0.000 0.832 433 V CB 0.688 32.487 31.823 -0.040 0.000 0.999 433 V HN 0.236 nan 8.190 nan 0.000 0.439 434 I N 3.869 124.374 120.570 -0.108 0.000 2.362 434 I HA 0.531 4.700 4.170 -0.003 0.000 0.289 434 I C 0.181 176.216 176.117 -0.136 0.000 0.994 434 I CA 0.076 61.247 61.300 -0.215 0.000 1.158 434 I CB 1.957 39.700 38.000 -0.429 0.000 1.315 434 I HN 0.536 nan 8.210 nan 0.000 0.451 435 S N 3.373 118.997 115.700 -0.127 0.000 2.473 435 S HA 0.701 5.169 4.470 -0.003 0.000 0.307 435 S C 0.629 175.201 174.600 -0.048 0.000 1.094 435 S CA -0.444 57.719 58.200 -0.061 0.000 1.070 435 S CB 1.334 64.505 63.200 -0.047 0.000 1.019 435 S HN 0.843 nan 8.310 nan 0.000 0.480 436 G N 2.852 111.661 108.800 0.015 0.000 3.453 436 G HA2 0.265 4.224 3.960 -0.003 0.000 0.263 436 G HA3 0.265 4.224 3.960 -0.003 0.000 0.263 436 G C 0.014 174.958 174.900 0.073 0.000 1.060 436 G CA -0.100 45.041 45.100 0.069 0.000 0.793 436 G HN 0.649 nan 8.290 nan 0.000 0.532 437 V N 0.927 120.864 119.914 0.037 0.000 2.617 437 V HA 0.418 4.537 4.120 -0.003 0.000 0.304 437 V C 1.607 177.722 176.094 0.035 0.000 1.040 437 V CA 1.852 64.172 62.300 0.033 0.000 1.149 437 V CB 0.686 32.519 31.823 0.016 0.000 0.914 437 V HN 0.745 nan 8.190 nan 0.000 0.487 438 G N 3.421 112.245 108.800 0.041 0.000 2.238 438 G HA2 -0.148 3.811 3.960 -0.003 0.000 0.217 438 G HA3 -0.148 3.811 3.960 -0.003 0.000 0.217 438 G C -0.079 174.855 174.900 0.057 0.000 0.996 438 G CA 0.102 45.226 45.100 0.040 0.000 0.632 438 G HN 0.904 nan 8.290 nan 0.000 0.503 439 D N -1.544 118.907 120.400 0.086 0.000 2.552 439 D HA 0.619 5.258 4.640 -0.003 0.000 0.239 439 D C 1.015 177.388 176.300 0.121 0.000 1.139 439 D CA -0.107 53.960 54.000 0.112 0.000 0.914 439 D CB 1.013 41.904 40.800 0.152 0.000 1.461 439 D HN 0.799 nan 8.370 nan 0.000 0.462 440 M N 0.192 119.849 119.600 0.095 0.000 2.333 440 M HA 0.245 4.723 4.480 -0.003 0.000 0.257 440 M C 0.459 176.778 176.300 0.031 0.000 1.078 440 M CA 0.011 55.345 55.300 0.057 0.000 1.005 440 M CB -0.443 32.177 32.600 0.033 0.000 1.444 440 M HN 0.404 nan 8.290 nan 0.000 0.496 441 M N 0.865 120.490 119.600 0.042 0.000 2.247 441 M HA 0.615 5.093 4.480 -0.003 0.000 0.326 441 M C -0.310 175.805 176.300 -0.307 0.000 1.134 441 M CA -1.604 53.645 55.300 -0.085 0.000 1.136 441 M CB 0.900 33.517 32.600 0.029 0.000 1.454 441 M HN 0.391 nan 8.290 nan 0.000 0.467 442 L N 3.409 124.450 121.223 -0.302 0.000 2.331 442 L HA 0.256 4.595 4.340 -0.003 0.000 0.278 442 L C -0.722 175.920 176.870 -0.381 0.000 1.106 442 L CA 0.424 55.117 54.840 -0.245 0.000 0.824 442 L CB 0.130 42.117 42.059 -0.121 0.000 1.142 442 L HN 0.460 nan 8.230 nan 0.000 0.443 443 H N 4.969 124.145 119.070 0.177 0.000 2.791 443 H HA 0.325 4.879 4.556 -0.005 0.000 0.272 443 H C -2.451 173.046 175.328 0.281 0.000 1.188 443 H CA -2.007 54.194 56.048 0.256 0.000 1.436 443 H CB 0.863 30.815 29.762 0.317 0.000 1.467 443 H HN 0.476 nan 8.280 nan 0.000 0.500 444 P HA 0.024 nan 4.420 nan 0.000 0.274 444 P C -0.270 177.286 177.300 0.426 0.000 1.291 444 P CA -0.055 63.246 63.100 0.335 0.000 0.815 444 P CB -0.315 31.536 31.700 0.251 0.000 0.897 445 F N 4.569 124.709 119.950 0.316 0.000 2.424 445 F HA 0.322 4.847 4.527 -0.003 0.000 0.356 445 F C 0.441 176.474 175.800 0.387 0.000 1.110 445 F CA -0.218 57.972 58.000 0.316 0.000 1.161 445 F CB 0.364 39.520 39.000 0.260 0.000 1.115 445 F HN 0.322 nan 8.300 nan 0.000 0.507 446 H N 6.095 124.932 119.070 -0.389 0.000 2.495 446 H HA 0.612 5.166 4.556 -0.003 0.000 0.348 446 H C -1.284 173.903 175.328 -0.235 0.000 1.113 446 H CA -0.939 55.019 56.048 -0.149 0.000 1.195 446 H CB 1.117 30.849 29.762 -0.048 0.000 1.521 446 H HN 0.592 nan 8.280 nan 0.000 0.509 447 I N 5.194 125.590 120.570 -0.291 0.000 2.436 447 I HA 0.217 4.386 4.170 -0.003 0.000 0.289 447 I C 0.194 176.197 176.117 -0.190 0.000 1.010 447 I CA -0.646 60.609 61.300 -0.074 0.000 1.098 447 I CB 1.380 39.527 38.000 0.245 0.000 1.266 447 I HN 0.596 nan 8.210 nan 0.000 0.434 448 H N 3.836 122.774 119.070 -0.221 0.000 2.679 448 H HA 0.210 4.764 4.556 -0.003 0.000 0.369 448 H C 1.084 176.286 175.328 -0.210 0.000 1.178 448 H CA 0.445 56.394 56.048 -0.165 0.000 1.419 448 H CB 1.042 30.768 29.762 -0.059 0.000 1.458 448 H HN 0.962 nan 8.280 nan 0.000 0.605 449 G N 1.186 109.896 108.800 -0.151 0.000 2.148 449 G HA2 -0.276 3.683 3.960 -0.003 0.000 0.254 449 G HA3 -0.276 3.683 3.960 -0.003 0.000 0.254 449 G C 0.267 175.143 174.900 -0.040 0.000 0.981 449 G CA 0.596 45.484 45.100 -0.352 0.000 0.670 449 G HN 0.826 nan 8.290 nan 0.000 0.528 450 T N -0.972 113.566 114.554 -0.027 0.000 2.840 450 T HA 0.585 4.933 4.350 -0.003 0.000 0.317 450 T C -1.883 172.741 174.700 -0.127 0.000 1.401 450 T CA -0.446 61.600 62.100 -0.090 0.000 1.028 450 T CB 1.783 70.535 68.868 -0.193 0.000 1.317 450 T HN 0.131 nan 8.240 nan 0.000 0.495 451 Q N 2.650 122.339 119.800 -0.186 0.000 2.325 451 Q HA 0.492 4.831 4.340 -0.003 0.000 0.270 451 Q C -0.985 175.060 176.000 0.074 0.000 1.020 451 Q CA -0.488 55.207 55.803 -0.179 0.000 0.785 451 Q CB 1.529 30.100 28.738 -0.280 0.000 1.259 451 Q HN 0.652 nan 8.270 nan 0.000 0.452 452 F N -0.101 119.983 119.950 0.223 0.000 2.585 452 F HA 0.758 5.283 4.527 -0.003 0.000 0.350 452 F C -0.115 175.856 175.800 0.285 0.000 1.074 452 F CA -1.341 56.800 58.000 0.235 0.000 1.032 452 F CB 0.781 39.791 39.000 0.016 0.000 1.330 452 F HN 0.084 nan 8.300 nan 0.000 0.495 453 R N 1.423 122.242 120.500 0.532 0.000 2.445 453 R HA 0.502 4.841 4.340 -0.003 0.000 0.308 453 R C -0.942 175.495 176.300 0.227 0.000 0.961 453 R CA -0.722 55.524 56.100 0.245 0.000 0.862 453 R CB 1.678 31.968 30.300 -0.017 0.000 1.144 453 R HN 0.762 nan 8.270 nan 0.000 0.447 454 I N 3.931 124.624 120.570 0.204 0.000 2.396 454 I HA -0.026 4.142 4.170 -0.003 0.000 0.289 454 I C 1.445 177.581 176.117 0.031 0.000 1.056 454 I CA -0.136 61.239 61.300 0.126 0.000 1.365 454 I CB 0.915 39.014 38.000 0.164 0.000 1.407 454 I HN 0.422 nan 8.210 nan 0.000 0.509 455 L N 6.119 127.342 121.223 -0.000 0.000 2.200 455 L HA 0.179 4.518 4.340 -0.003 0.000 0.200 455 L C 0.862 177.726 176.870 -0.010 0.000 1.072 455 L CA 1.077 55.905 54.840 -0.020 0.000 0.787 455 L CB 0.203 42.242 42.059 -0.034 0.000 0.957 455 L HN 0.702 nan 8.230 nan 0.000 0.459 456 S N -1.036 114.664 115.700 -0.001 0.000 2.547 456 S HA 0.538 5.006 4.470 -0.003 0.000 0.281 456 S C -0.700 173.914 174.600 0.024 0.000 1.118 456 S CA -0.678 57.526 58.200 0.007 0.000 0.947 456 S CB 1.666 64.866 63.200 0.001 0.000 1.053 456 S HN 0.221 nan 8.310 nan 0.000 0.482 457 E N 1.645 121.864 120.200 0.033 0.000 2.145 457 E HA 0.361 4.709 4.350 -0.003 0.000 0.262 457 E C -0.464 176.165 176.600 0.047 0.000 0.883 457 E CA -0.408 56.024 56.400 0.053 0.000 0.748 457 E CB 0.445 30.185 29.700 0.067 0.000 1.140 457 E HN 0.789 nan 8.360 nan 0.000 0.417 458 N N 3.821 122.552 118.700 0.052 0.000 2.716 458 N HA -0.274 4.465 4.740 -0.003 0.000 0.250 458 N C 0.374 175.904 175.510 0.034 0.000 1.033 458 N CA 1.816 54.896 53.050 0.049 0.000 0.727 458 N CB -1.023 37.502 38.487 0.064 0.000 0.950 458 N HN 0.891 nan 8.380 nan 0.000 0.541 459 G N -2.023 106.791 108.800 0.024 0.000 2.253 459 G HA2 -0.235 3.724 3.960 -0.003 0.000 0.209 459 G HA3 -0.235 3.724 3.960 -0.003 0.000 0.209 459 G C 0.022 174.929 174.900 0.011 0.000 0.997 459 G CA 0.303 45.413 45.100 0.016 0.000 0.640 459 G HN 0.581 nan 8.290 nan 0.000 0.496 460 K N 0.482 120.890 120.400 0.013 0.000 2.482 460 K HA 0.618 4.936 4.320 -0.003 0.000 0.257 460 K C -2.845 173.759 176.600 0.007 0.000 0.969 460 K CA -2.173 54.119 56.287 0.008 0.000 0.842 460 K CB 2.801 35.306 32.500 0.009 0.000 1.359 460 K HN -0.060 nan 8.250 nan 0.000 0.441 461 P HA 0.031 nan 4.420 nan 0.000 0.268 461 P C -2.482 174.816 177.300 -0.003 0.000 1.208 461 P CA -0.806 62.292 63.100 -0.004 0.000 0.777 461 P CB -0.175 31.520 31.700 -0.009 0.000 0.875 462 P HA 0.077 nan 4.420 nan 0.000 0.271 462 P C -0.425 176.852 177.300 -0.037 0.000 1.218 462 P CA -0.077 63.014 63.100 -0.014 0.000 0.780 462 P CB 0.391 32.088 31.700 -0.005 0.000 0.901 463 A N 2.889 125.668 122.820 -0.068 0.000 2.583 463 A HA 0.221 4.540 4.320 -0.003 0.000 0.231 463 A C 1.836 179.363 177.584 -0.095 0.000 1.065 463 A CA 0.534 52.522 52.037 -0.082 0.000 0.760 463 A CB -0.582 18.337 19.000 -0.136 0.000 1.001 463 A HN 0.648 nan 8.150 nan 0.000 0.509 464 A N 1.045 123.866 122.820 0.001 0.000 1.917 464 A HA -0.219 4.100 4.320 -0.003 0.000 0.219 464 A C 1.773 179.384 177.584 0.045 0.000 1.182 464 A CA 2.028 54.082 52.037 0.029 0.000 0.633 464 A CB -1.050 17.988 19.000 0.064 0.000 0.819 464 A HN 1.176 nan 8.150 nan 0.000 0.448 465 H N -1.443 117.647 119.070 0.034 0.000 2.555 465 H HA 0.165 4.719 4.556 -0.003 0.000 0.269 465 H C 1.243 176.693 175.328 0.202 0.000 0.988 465 H CA 0.982 57.078 56.048 0.080 0.000 1.178 465 H CB -0.219 29.538 29.762 -0.007 0.000 1.373 465 H HN 0.528 nan 8.280 nan 0.000 0.588 466 R N 0.228 120.602 120.500 -0.210 0.000 2.432 466 R HA 0.358 4.697 4.340 -0.003 0.000 0.260 466 R C 1.329 177.632 176.300 0.007 0.000 0.935 466 R CA 0.459 56.530 56.100 -0.049 0.000 1.080 466 R CB 0.750 30.964 30.300 -0.143 0.000 1.155 466 R HN 0.274 nan 8.270 nan 0.000 0.531 467 A N 0.495 123.306 122.820 -0.014 0.000 2.267 467 A HA 0.267 4.585 4.320 -0.003 0.000 0.213 467 A C 1.237 178.764 177.584 -0.095 0.000 1.192 467 A CA 0.369 52.382 52.037 -0.039 0.000 0.851 467 A CB 0.211 19.182 19.000 -0.048 0.000 0.881 467 A HN 0.317 nan 8.150 nan 0.000 0.494 468 G N -0.985 107.765 108.800 -0.083 0.000 2.928 468 G HA2 0.330 4.288 3.960 -0.003 0.000 0.163 468 G HA3 0.330 4.288 3.960 -0.003 0.000 0.163 468 G C -0.580 174.193 174.900 -0.211 0.000 1.573 468 G CA -0.857 44.116 45.100 -0.211 0.000 1.084 468 G HN 0.440 nan 8.290 nan 0.000 0.569 469 W N 1.381 122.689 121.300 0.013 0.000 2.388 469 W HA 0.503 5.161 4.660 -0.003 0.000 0.308 469 W C 0.240 176.690 176.519 -0.115 0.000 1.263 469 W CA -0.561 56.762 57.345 -0.037 0.000 1.286 469 W CB 0.884 30.323 29.460 -0.035 0.000 1.294 469 W HN -0.063 nan 8.180 nan 0.000 0.493 470 K N 2.180 122.599 120.400 0.032 0.000 2.435 470 K HA 0.192 4.510 4.320 -0.003 0.000 0.251 470 K C -0.104 176.006 176.600 -0.816 0.000 0.954 470 K CA -0.639 55.502 56.287 -0.242 0.000 0.820 470 K CB 2.028 34.478 32.500 -0.083 0.000 1.292 470 K HN 0.493 nan 8.250 nan 0.000 0.436 471 D N -1.550 118.520 120.400 -0.551 0.000 2.469 471 D HA 0.071 4.710 4.640 -0.003 0.000 0.213 471 D C -0.405 175.914 176.300 0.031 0.000 1.135 471 D CA 0.007 53.706 54.000 -0.502 0.000 0.834 471 D CB 0.616 41.401 40.800 -0.025 0.000 1.009 471 D HN 0.243 nan 8.370 nan 0.000 0.507 472 T N 0.033 114.653 114.554 0.110 0.000 2.916 472 T HA 0.577 4.926 4.350 -0.003 0.000 0.298 472 T C -1.400 173.598 174.700 0.496 0.000 1.031 472 T CA -0.784 61.555 62.100 0.400 0.000 0.993 472 T CB 2.590 71.602 68.868 0.239 0.000 1.045 472 T HN -0.059 nan 8.240 nan 0.000 0.454 473 V N 2.736 122.975 119.914 0.541 0.000 2.760 473 V HA 0.578 4.696 4.120 -0.003 0.000 0.309 473 V C -0.588 175.706 176.094 0.333 0.000 1.077 473 V CA -0.999 61.551 62.300 0.417 0.000 0.910 473 V CB 1.893 33.933 31.823 0.360 0.000 1.008 473 V HN 0.839 nan 8.190 nan 0.000 0.424 474 K N 4.470 125.017 120.400 0.245 0.000 2.368 474 K HA 0.544 4.863 4.320 -0.003 0.000 0.282 474 K C -1.315 175.400 176.600 0.193 0.000 1.035 474 K CA -0.159 56.251 56.287 0.206 0.000 0.973 474 K CB 0.987 33.575 32.500 0.148 0.000 0.957 474 K HN 0.561 nan 8.250 nan 0.000 0.474 475 V N 4.600 124.648 119.914 0.224 0.000 2.482 475 V HA 0.277 4.396 4.120 -0.003 0.000 0.295 475 V C -0.954 175.278 176.094 0.230 0.000 1.026 475 V CA -0.643 61.782 62.300 0.208 0.000 0.856 475 V CB 1.464 33.420 31.823 0.223 0.000 1.001 475 V HN 0.920 nan 8.190 nan 0.000 0.424 476 E N 3.397 123.692 120.200 0.160 0.000 2.646 476 E HA 0.479 4.827 4.350 -0.003 0.000 0.336 476 E C 0.706 177.364 176.600 0.096 0.000 1.027 476 E CA 0.473 56.948 56.400 0.124 0.000 0.765 476 E CB 0.941 30.676 29.700 0.059 0.000 1.545 476 E HN 1.017 nan 8.360 nan 0.000 0.382 477 G N 3.366 112.236 108.800 0.116 0.000 2.212 477 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.266 477 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.266 477 G C 0.308 175.243 174.900 0.059 0.000 0.978 477 G CA 0.605 45.752 45.100 0.078 0.000 0.632 477 G HN 0.538 nan 8.290 nan 0.000 0.537 478 N N -1.318 117.419 118.700 0.062 0.000 3.455 478 N HA 0.683 5.422 4.740 -0.003 0.000 0.358 478 N C -0.794 174.738 175.510 0.035 0.000 1.580 478 N CA 0.279 53.354 53.050 0.041 0.000 0.692 478 N CB 1.820 40.328 38.487 0.036 0.000 1.978 478 N HN 0.221 nan 8.380 nan 0.000 0.651 479 V N 0.657 120.584 119.914 0.022 0.000 2.656 479 V HA 0.554 4.672 4.120 -0.003 0.000 0.307 479 V C -0.432 175.669 176.094 0.011 0.000 1.051 479 V CA -0.623 61.681 62.300 0.007 0.000 0.893 479 V CB 1.472 33.291 31.823 -0.006 0.000 0.999 479 V HN 0.592 nan 8.190 nan 0.000 0.426 480 S N 2.646 118.349 115.700 0.004 0.000 2.638 480 S HA 0.726 5.195 4.470 -0.003 0.000 0.302 480 S C -0.898 173.694 174.600 -0.013 0.000 1.096 480 S CA -0.896 57.310 58.200 0.010 0.000 0.953 480 S CB 2.120 65.345 63.200 0.042 0.000 1.107 480 S HN 0.790 nan 8.310 nan 0.000 0.503 481 E N 0.975 121.166 120.200 -0.015 0.000 2.256 481 E HA 0.561 4.910 4.350 -0.003 0.000 0.268 481 E C -1.310 175.250 176.600 -0.068 0.000 0.877 481 E CA -0.769 55.613 56.400 -0.029 0.000 0.757 481 E CB 2.089 31.779 29.700 -0.018 0.000 1.183 481 E HN 0.468 nan 8.360 nan 0.000 0.418 482 V N 0.474 120.314 119.914 -0.124 0.000 2.823 482 V HA 0.609 4.728 4.120 -0.003 0.000 0.312 482 V C -0.866 175.137 176.094 -0.152 0.000 1.072 482 V CA -1.013 61.140 62.300 -0.245 0.000 0.937 482 V CB 1.433 32.781 31.823 -0.791 0.000 1.013 482 V HN 0.563 nan 8.190 nan 0.000 0.430 483 L N 4.439 125.616 121.223 -0.076 0.000 2.264 483 L HA 0.708 5.047 4.340 -0.003 0.000 0.287 483 L C -0.309 176.655 176.870 0.157 0.000 1.039 483 L CA -0.562 54.288 54.840 0.017 0.000 0.829 483 L CB 1.355 43.363 42.059 -0.085 0.000 1.211 483 L HN 0.629 nan 8.230 nan 0.000 0.427 484 V N 4.546 124.472 119.914 0.019 0.000 2.604 484 V HA 0.570 4.688 4.120 -0.003 0.000 0.305 484 V C -0.773 175.072 176.094 -0.413 0.000 1.043 484 V CA -0.466 61.680 62.300 -0.256 0.000 0.888 484 V CB 2.301 33.661 31.823 -0.771 0.000 0.995 484 V HN 0.807 nan 8.190 nan 0.000 0.429 485 K N 5.176 125.188 120.400 -0.646 0.000 2.427 485 K HA 0.590 4.908 4.320 -0.003 0.000 0.252 485 K C -1.976 174.188 176.600 -0.726 0.000 0.931 485 K CA -0.549 55.307 56.287 -0.718 0.000 0.793 485 K CB 1.667 33.590 32.500 -0.962 0.000 1.211 485 K HN 0.545 nan 8.250 nan 0.000 0.426 486 F N 3.444 123.357 119.950 -0.063 0.000 2.361 486 F HA 0.332 4.857 4.527 -0.003 0.000 0.364 486 F C 0.931 176.720 175.800 -0.019 0.000 1.117 486 F CA -0.867 57.147 58.000 0.023 0.000 1.071 486 F CB 1.292 40.409 39.000 0.195 0.000 1.188 486 F HN 0.515 nan 8.300 nan 0.000 0.464 487 N N 1.531 120.252 118.700 0.034 0.000 2.398 487 N HA -0.012 4.727 4.740 -0.003 0.000 0.188 487 N C -0.058 175.148 175.510 -0.507 0.000 1.122 487 N CA 0.432 53.328 53.050 -0.257 0.000 0.866 487 N CB 0.017 38.264 38.487 -0.400 0.000 0.970 487 N HN 0.558 nan 8.380 nan 0.000 0.462 488 H N -0.302 118.889 119.070 0.201 0.000 2.928 488 H HA 0.178 4.732 4.556 -0.003 0.000 0.371 488 H C -0.616 174.864 175.328 0.253 0.000 1.186 488 H CA -0.765 55.399 56.048 0.193 0.000 1.134 488 H CB 1.842 31.715 29.762 0.185 0.000 1.824 488 H HN 0.098 nan 8.280 nan 0.000 0.554 489 D N 0.254 120.796 120.400 0.238 0.000 2.253 489 D HA 0.521 5.159 4.640 -0.003 0.000 0.249 489 D C -0.537 175.695 176.300 -0.114 0.000 1.049 489 D CA -0.900 53.153 54.000 0.087 0.000 0.929 489 D CB 2.179 43.007 40.800 0.046 0.000 1.176 489 D HN 0.559 nan 8.370 nan 0.000 0.437 490 A N 1.907 124.563 122.820 -0.273 0.000 2.476 490 A HA 0.517 4.835 4.320 -0.003 0.000 0.280 490 A C -2.865 174.546 177.584 -0.288 0.000 1.081 490 A CA -1.145 50.590 52.037 -0.502 0.000 0.753 490 A CB 1.827 20.060 19.000 -1.279 0.000 1.248 490 A HN 0.465 nan 8.150 nan 0.000 0.424 491 P HA 0.230 nan 4.420 nan 0.000 0.278 491 P C 0.602 177.807 177.300 -0.159 0.000 1.266 491 P CA -0.491 62.533 63.100 -0.127 0.000 0.807 491 P CB 1.126 32.778 31.700 -0.079 0.000 1.094 492 K N 0.641 120.961 120.400 -0.134 0.000 2.211 492 K HA -0.199 4.120 4.320 -0.003 0.000 0.204 492 K C 1.075 177.564 176.600 -0.186 0.000 1.047 492 K CA 1.864 58.066 56.287 -0.142 0.000 0.935 492 K CB -0.276 32.160 32.500 -0.107 0.000 0.728 492 K HN 0.193 nan 8.250 nan 0.000 0.452 493 E N -0.061 119.991 120.200 -0.246 0.000 2.285 493 E HA -0.034 4.314 4.350 -0.003 0.000 0.194 493 E C 0.034 176.212 176.600 -0.703 0.000 0.997 493 E CA 0.751 56.893 56.400 -0.429 0.000 0.845 493 E CB 0.281 29.703 29.700 -0.463 0.000 0.782 493 E HN 0.404 nan 8.360 nan 0.000 0.491 494 H N -0.808 118.188 119.070 -0.124 0.000 2.511 494 H HA 0.484 5.039 4.556 -0.003 0.000 0.228 494 H C -0.601 174.578 175.328 -0.248 0.000 1.424 494 H CA -0.617 55.344 56.048 -0.145 0.000 1.321 494 H CB -0.080 29.606 29.762 -0.127 0.000 1.720 494 H HN 0.044 nan 8.280 nan 0.000 0.512 495 A N 0.846 123.557 122.820 -0.181 0.000 2.406 495 A HA 0.270 4.589 4.320 -0.003 0.000 0.243 495 A C -0.454 176.910 177.584 -0.367 0.000 1.082 495 A CA -0.104 51.745 52.037 -0.313 0.000 0.786 495 A CB 0.294 19.160 19.000 -0.223 0.000 1.029 495 A HN 0.311 nan 8.150 nan 0.000 0.495 496 Y N 0.621 120.582 120.300 -0.565 0.000 2.326 496 Y HA 0.308 4.856 4.550 -0.003 0.000 0.333 496 Y C 0.836 176.320 175.900 -0.692 0.000 1.240 496 Y CA -0.296 57.381 58.100 -0.704 0.000 1.365 496 Y CB 0.529 38.233 38.460 -1.260 0.000 1.289 496 Y HN 0.437 nan 8.280 nan 0.000 0.548 497 M N 2.037 121.350 119.600 -0.479 0.000 2.423 497 M HA 0.634 5.112 4.480 -0.003 0.000 0.335 497 M C -0.488 175.753 176.300 -0.099 0.000 1.177 497 M CA -0.961 54.060 55.300 -0.465 0.000 1.038 497 M CB 1.436 33.477 32.600 -0.931 0.000 1.641 497 M HN 0.670 nan 8.290 nan 0.000 0.455 498 A N 2.526 125.476 122.820 0.217 0.000 2.359 498 A HA 0.811 5.130 4.320 -0.003 0.000 0.303 498 A C -1.157 176.468 177.584 0.068 0.000 1.066 498 A CA -0.501 51.649 52.037 0.189 0.000 0.730 498 A CB 0.742 20.128 19.000 0.642 0.000 1.211 498 A HN 1.062 nan 8.150 nan 0.000 0.439 499 H N -1.329 117.451 119.070 -0.484 0.000 3.037 499 H HA 0.532 5.086 4.556 -0.003 0.000 0.336 499 H C -0.705 174.474 175.328 -0.249 0.000 1.323 499 H CA -0.700 55.221 56.048 -0.212 0.000 1.159 499 H CB 0.362 30.088 29.762 -0.061 0.000 1.882 499 H HN 0.805 nan 8.280 nan 0.000 0.535 500 C N 2.445 121.911 119.300 0.277 0.000 2.634 500 C HA 0.039 4.497 4.460 -0.003 0.000 0.418 500 C C 1.303 176.539 174.990 0.411 0.000 1.373 500 C CA 0.124 59.382 59.018 0.400 0.000 1.756 500 C CB -0.949 27.122 27.740 0.550 0.000 2.589 500 C HN 1.003 nan 8.230 nan 0.000 0.602 501 H N 4.030 123.272 119.070 0.287 0.000 2.524 501 H HA 0.185 4.739 4.556 -0.003 0.000 0.280 501 H C 0.474 175.926 175.328 0.206 0.000 1.018 501 H CA 0.161 56.391 56.048 0.304 0.000 1.165 501 H CB 0.096 30.031 29.762 0.288 0.000 1.411 501 H HN 0.683 nan 8.280 nan 0.000 0.569 502 L N 1.969 123.335 121.223 0.239 0.000 2.407 502 L HA 0.032 4.370 4.340 -0.003 0.000 0.282 502 L C 0.901 177.826 176.870 0.091 0.000 1.110 502 L CA -0.243 54.640 54.840 0.071 0.000 0.863 502 L CB 0.267 42.201 42.059 -0.209 0.000 1.207 502 L HN 0.222 nan 8.230 nan 0.000 0.454 503 L N 3.039 124.313 121.223 0.084 0.000 2.083 503 L HA -0.187 4.151 4.340 -0.003 0.000 0.209 503 L C 1.869 178.784 176.870 0.075 0.000 1.083 503 L CA 1.021 55.877 54.840 0.027 0.000 0.752 503 L CB -0.214 41.840 42.059 -0.007 0.000 0.899 503 L HN 0.663 nan 8.230 nan 0.000 0.433 504 E N -0.940 119.347 120.200 0.144 0.000 2.204 504 E HA -0.155 4.193 4.350 -0.003 0.000 0.194 504 E C 1.997 178.760 176.600 0.272 0.000 0.989 504 E CA 0.840 57.356 56.400 0.194 0.000 0.824 504 E CB -0.183 29.642 29.700 0.209 0.000 0.756 504 E HN 0.534 nan 8.360 nan 0.000 0.477 505 H N -0.216 118.936 119.070 0.138 0.000 2.326 505 H HA -0.070 4.483 4.556 -0.004 0.000 0.301 505 H C 2.111 177.514 175.328 0.125 0.000 1.081 505 H CA 1.128 57.275 56.048 0.166 0.000 1.334 505 H CB 0.213 30.126 29.762 0.252 0.000 1.385 505 H HN 0.215 nan 8.280 nan 0.000 0.504 506 E N 0.959 121.297 120.200 0.231 0.000 2.058 506 E HA -0.214 4.134 4.350 -0.003 0.000 0.194 506 E C 1.413 177.989 176.600 -0.040 0.000 0.997 506 E CA 1.512 57.952 56.400 0.066 0.000 0.801 506 E CB 0.047 29.720 29.700 -0.045 0.000 0.746 506 E HN 0.384 nan 8.360 nan 0.000 0.450 507 D N -0.232 120.147 120.400 -0.034 0.000 2.263 507 D HA -0.105 4.533 4.640 -0.003 0.000 0.208 507 D C 1.499 177.774 176.300 -0.042 0.000 0.971 507 D CA 1.636 55.593 54.000 -0.071 0.000 0.867 507 D CB -0.056 40.740 40.800 -0.007 0.000 0.929 507 D HN 0.343 nan 8.370 nan 0.000 0.492 508 T N -4.051 110.516 114.554 0.023 0.000 3.176 508 T HA 0.497 4.846 4.350 -0.003 0.000 0.263 508 T C 1.287 176.002 174.700 0.025 0.000 1.021 508 T CA 0.254 62.354 62.100 0.001 0.000 0.905 508 T CB 0.902 69.810 68.868 0.066 0.000 1.057 508 T HN 0.119 nan 8.240 nan 0.000 0.558 509 G N 1.569 110.412 108.800 0.072 0.000 2.296 509 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.188 509 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.188 509 G C 0.167 175.185 174.900 0.197 0.000 1.000 509 G CA -0.150 45.052 45.100 0.170 0.000 0.672 509 G HN 0.517 nan 8.290 nan 0.000 0.483 510 M N 1.392 121.094 119.600 0.170 0.000 3.596 510 M HA 0.724 5.203 4.480 -0.003 0.000 0.219 510 M C -0.003 176.446 176.300 0.249 0.000 1.471 510 M CA 0.339 55.769 55.300 0.215 0.000 1.644 510 M CB -0.342 32.400 32.600 0.236 0.000 1.083 510 M HN 0.409 nan 8.290 nan 0.000 0.579 511 M N 3.415 123.157 119.600 0.236 0.000 2.471 511 M HA 0.540 5.018 4.480 -0.003 0.000 0.284 511 M C -2.212 174.281 176.300 0.321 0.000 1.203 511 M CA -0.848 54.551 55.300 0.165 0.000 0.915 511 M CB 2.007 34.448 32.600 -0.266 0.000 1.734 511 M HN 0.387 nan 8.290 nan 0.000 0.485 512 L N 1.205 122.616 121.223 0.312 0.000 2.393 512 L HA 1.109 5.447 4.340 -0.003 0.000 0.260 512 L C -0.601 176.458 176.870 0.315 0.000 1.002 512 L CA -0.373 54.693 54.840 0.377 0.000 0.818 512 L CB 1.810 44.023 42.059 0.257 0.000 1.369 512 L HN 0.636 nan 8.230 nan 0.000 0.412 513 G N 0.756 109.733 108.800 0.296 0.000 2.389 513 G HA2 0.716 4.674 3.960 -0.003 0.000 0.328 513 G HA3 0.716 4.674 3.960 -0.003 0.000 0.328 513 G C -1.303 173.583 174.900 -0.023 0.000 1.133 513 G CA -0.516 44.662 45.100 0.129 0.000 0.891 513 G HN 0.961 nan 8.290 nan 0.000 0.485 514 F N -0.249 119.581 119.950 -0.199 0.000 2.619 514 F HA 0.775 5.300 4.527 -0.003 0.000 0.308 514 F C -0.083 175.631 175.800 -0.144 0.000 1.097 514 F CA -1.200 56.592 58.000 -0.346 0.000 0.953 514 F CB 1.383 39.986 39.000 -0.663 0.000 1.287 514 F HN 0.667 nan 8.300 nan 0.000 0.446 515 T N 0.273 114.812 114.554 -0.025 0.000 2.944 515 T HA 0.889 5.238 4.350 -0.003 0.000 0.284 515 T C -0.724 174.031 174.700 0.092 0.000 1.010 515 T CA -0.606 61.446 62.100 -0.081 0.000 1.025 515 T CB 1.822 70.660 68.868 -0.051 0.000 1.079 515 T HN 0.767 nan 8.240 nan 0.000 0.516 516 V N 0.000 119.923 119.914 0.014 0.000 2.409 516 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 516 V CA 0.000 62.374 62.300 0.124 0.000 1.235 516 V CB 0.000 31.956 31.823 0.222 0.000 1.184 516 V HN 0.000 nan 8.190 nan 0.000 0.556