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 1wyu_1_D DATA FIRST_RESID 2 DATA SEQUENCE SFPLIFERSR KGRRGLKLVK AVPKAEDLIP KEHLREVPPR LPEVDELTLV DATA SEQUENCE RHYTGLSRRQ VGVDTTFYPL GSCTMKYNPK LHEEAARLFA DLHPYQDPRT DATA SEQUENCE AQGALRLMWE LGEYLKALTG MDAITLEPAA GAHGELTGIL IIRAYHEDRG DATA SEQUENCE EGRTRRVVLV PDSAHGSNPA TASMAGYQVR EIPSGPEGEV DLEALKRELG DATA SEQUENCE PHVAALMLTN PNTLGLFERR ILEISRLCKE AGVQLYYDGA NLNAIMGWAR DATA SEQUENCE PGDMGFDVVH LNLHKTFTVP HGGGGPGSGP VGVKAHLAPY LPVPLVERGE DATA SEQUENCE EGFYLDFDRP KSIGRVRSFY GNFLALVRAW AYIRTLGLEG LKKAAALAVL DATA SEQUENCE NARYLKELLK EKGYRVPYDG PSMHEFVAQP PEGFRALDLA KGLLELGFHP DATA SEQUENCE PTVYFPLIVK EALMVEPTET EAKETLEAFA EAMGALLKKP KEWLENAPYS DATA SEQUENCE TPVRRLDELR ANKHPKLTYF DEG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.728 174.600 0.214 0.000 1.055 2 S CA 0.000 58.269 58.200 0.114 0.000 1.107 2 S CB 0.000 63.242 63.200 0.070 0.000 0.593 3 F N 4.738 124.686 119.950 -0.004 0.000 2.630 3 F HA 0.597 5.124 4.527 0.000 0.000 0.325 3 F C -2.269 173.534 175.800 0.005 0.000 1.184 3 F CA -1.159 56.833 58.000 -0.014 0.000 1.011 3 F CB 1.649 40.624 39.000 -0.042 0.000 1.268 3 F HN 0.519 nan 8.300 nan 0.000 0.480 4 P HA 0.276 nan 4.420 nan 0.000 0.272 4 P C -0.786 176.432 177.300 -0.138 0.000 1.230 4 P CA -0.297 62.668 63.100 -0.226 0.000 0.788 4 P CB 1.381 32.921 31.700 -0.267 0.000 0.949 5 L N 1.909 123.098 121.223 -0.056 0.000 2.418 5 L HA 0.135 4.475 4.340 0.000 0.000 0.265 5 L C 2.159 178.858 176.870 -0.284 0.000 1.143 5 L CA -0.639 54.177 54.840 -0.040 0.000 0.809 5 L CB 0.522 42.564 42.059 -0.029 0.000 1.124 5 L HN 0.322 nan 8.230 nan 0.000 0.456 6 I N 1.031 121.258 120.570 -0.572 0.000 2.335 6 I HA -0.289 3.881 4.170 0.000 0.000 0.251 6 I C 1.806 177.474 176.117 -0.749 0.000 1.129 6 I CA 1.788 62.504 61.300 -0.974 0.000 1.402 6 I CB -0.177 37.104 38.000 -1.199 0.000 1.069 6 I HN 0.483 nan 8.210 nan 0.000 0.424 7 F N 0.758 120.401 119.950 -0.512 0.000 2.293 7 F HA -0.104 4.423 4.527 0.000 0.000 0.300 7 F C 2.369 177.913 175.800 -0.427 0.000 1.086 7 F CA 1.235 58.891 58.000 -0.574 0.000 1.375 7 F CB -0.726 37.543 39.000 -1.218 0.000 1.045 7 F HN 0.169 nan 8.300 nan 0.000 0.516 8 E N -0.172 119.886 120.200 -0.237 0.000 2.299 8 E HA -0.052 4.298 4.350 0.000 0.000 0.193 8 E C 2.018 178.553 176.600 -0.109 0.000 0.998 8 E CA 0.291 56.632 56.400 -0.099 0.000 0.851 8 E CB -0.094 29.570 29.700 -0.060 0.000 0.795 8 E HN 0.413 nan 8.360 nan 0.000 0.492 9 R N 0.814 121.203 120.500 -0.186 0.000 2.236 9 R HA 0.097 4.437 4.340 0.000 0.000 0.208 9 R C 0.786 177.011 176.300 -0.125 0.000 1.036 9 R CA 0.007 56.007 56.100 -0.167 0.000 1.001 9 R CB 0.171 30.331 30.300 -0.235 0.000 0.896 9 R HN -0.067 nan 8.270 nan 0.000 0.464 10 S N 0.880 116.509 115.700 -0.119 0.000 2.576 10 S HA 0.182 4.653 4.470 0.000 0.000 0.272 10 S C 0.216 174.805 174.600 -0.019 0.000 1.352 10 S CA -0.005 58.157 58.200 -0.063 0.000 1.021 10 S CB 0.693 63.881 63.200 -0.020 0.000 0.887 10 S HN 0.121 nan 8.310 nan 0.000 0.542 11 R N 1.465 121.962 120.500 -0.006 0.000 2.564 11 R HA 0.257 4.597 4.340 0.000 0.000 0.284 11 R C -0.730 175.580 176.300 0.017 0.000 1.031 11 R CA -0.754 55.350 56.100 0.007 0.000 0.904 11 R CB 1.431 31.729 30.300 -0.003 0.000 1.199 11 R HN 0.658 nan 8.270 nan 0.000 0.443 12 K N 0.853 121.269 120.400 0.027 0.000 2.473 12 K HA -0.055 4.265 4.320 0.000 0.000 0.277 12 K C 0.771 177.383 176.600 0.020 0.000 1.052 12 K CA 1.865 58.169 56.287 0.029 0.000 1.114 12 K CB -0.004 32.514 32.500 0.029 0.000 0.869 12 K HN 0.818 nan 8.250 nan 0.000 0.481 13 G N 3.387 112.200 108.800 0.021 0.000 2.184 13 G HA2 -0.361 3.600 3.960 0.000 0.000 0.264 13 G HA3 -0.361 3.600 3.960 0.000 0.000 0.264 13 G C 0.216 175.122 174.900 0.011 0.000 0.975 13 G CA 0.543 45.652 45.100 0.015 0.000 0.642 13 G HN 0.731 nan 8.290 nan 0.000 0.536 14 R N 0.543 121.048 120.500 0.008 0.000 2.590 14 R HA 0.427 4.768 4.340 0.000 0.000 0.274 14 R C 0.208 176.509 176.300 0.002 0.000 1.061 14 R CA -0.124 55.977 56.100 0.002 0.000 1.081 14 R CB 0.318 30.616 30.300 -0.005 0.000 0.984 14 R HN 0.122 nan 8.270 nan 0.000 0.448 15 R N 2.060 122.561 120.500 0.001 0.000 2.664 15 R HA 0.368 4.708 4.340 0.000 0.000 0.286 15 R C 0.086 176.386 176.300 0.000 0.000 0.967 15 R CA -0.370 55.731 56.100 0.002 0.000 0.933 15 R CB 1.868 32.170 30.300 0.004 0.000 1.146 15 R HN 0.943 nan 8.270 nan 0.000 0.468 16 G N 1.627 110.427 108.800 0.001 0.000 3.198 16 G HA2 0.271 4.231 3.960 0.000 0.000 0.203 16 G HA3 0.271 4.231 3.960 0.000 0.000 0.203 16 G C -0.139 174.764 174.900 0.005 0.000 1.950 16 G CA -0.496 44.605 45.100 0.002 0.000 0.798 16 G HN 0.320 nan 8.290 nan 0.000 0.720 17 L N 0.911 122.137 121.223 0.005 0.000 2.456 17 L HA 0.286 4.626 4.340 0.000 0.000 0.272 17 L C -0.267 176.606 176.870 0.005 0.000 1.189 17 L CA 0.339 55.182 54.840 0.005 0.000 0.846 17 L CB 0.731 42.792 42.059 0.004 0.000 1.111 17 L HN 0.308 nan 8.230 nan 0.000 0.475 18 K N 4.518 124.922 120.400 0.005 0.000 2.579 18 K HA 0.330 4.650 4.320 0.000 0.000 0.225 18 K C 0.198 176.801 176.600 0.005 0.000 0.992 18 K CA -0.215 56.076 56.287 0.005 0.000 1.018 18 K CB 1.157 33.660 32.500 0.005 0.000 1.249 18 K HN 0.518 nan 8.250 nan 0.000 0.489 19 L N 1.233 122.459 121.223 0.005 0.000 2.592 19 L HA 0.176 4.516 4.340 0.000 0.000 0.227 19 L C -0.020 176.852 176.870 0.004 0.000 1.127 19 L CA -0.042 54.800 54.840 0.004 0.000 0.884 19 L CB 0.511 42.572 42.059 0.004 0.000 1.065 19 L HN 0.184 nan 8.230 nan 0.000 0.457 20 V N -0.162 119.755 119.914 0.005 0.000 2.483 20 V HA 0.240 4.360 4.120 0.000 0.000 0.297 20 V C 0.694 176.791 176.094 0.004 0.000 1.027 20 V CA -0.800 61.503 62.300 0.005 0.000 0.855 20 V CB 2.030 33.856 31.823 0.006 0.000 0.995 20 V HN 0.041 nan 8.190 nan 0.000 0.424 21 K N 2.976 123.378 120.400 0.004 0.000 1.984 21 K HA 0.104 4.425 4.320 0.000 0.000 0.209 21 K C 0.857 177.459 176.600 0.004 0.000 1.046 21 K CA 1.519 57.808 56.287 0.004 0.000 0.934 21 K CB 0.106 32.608 32.500 0.003 0.000 0.717 21 K HN 0.747 nan 8.250 nan 0.000 0.438 22 A N 1.921 124.743 122.820 0.004 0.000 2.328 22 A HA 0.415 4.735 4.320 0.000 0.000 0.318 22 A C -0.461 177.125 177.584 0.004 0.000 1.347 22 A CA -0.589 51.450 52.037 0.004 0.000 0.842 22 A CB 0.798 19.800 19.000 0.003 0.000 1.148 22 A HN -0.035 nan 8.150 nan 0.000 0.499 23 V N 5.323 125.240 119.914 0.005 0.000 2.508 23 V HA 0.250 4.370 4.120 0.000 0.000 0.281 23 V C -1.237 174.861 176.094 0.006 0.000 1.041 23 V CA -0.816 61.487 62.300 0.006 0.000 1.016 23 V CB 0.360 32.187 31.823 0.006 0.000 0.984 23 V HN 0.897 nan 8.190 nan 0.000 0.478 24 P HA 0.312 nan 4.420 nan 0.000 0.276 24 P C -0.852 176.452 177.300 0.007 0.000 1.244 24 P CA -0.814 62.289 63.100 0.006 0.000 0.801 24 P CB 0.931 32.634 31.700 0.005 0.000 1.006 25 K N 0.719 121.123 120.400 0.007 0.000 2.297 25 K HA 0.413 4.733 4.320 0.000 0.000 0.286 25 K C 1.101 177.707 176.600 0.009 0.000 1.053 25 K CA 0.017 56.309 56.287 0.008 0.000 0.940 25 K CB 0.428 32.932 32.500 0.007 0.000 1.019 25 K HN 0.449 nan 8.250 nan 0.000 0.475 26 A N 4.476 127.303 122.820 0.011 0.000 1.892 26 A HA -0.205 4.115 4.320 0.000 0.000 0.218 26 A C 1.475 179.069 177.584 0.016 0.000 1.188 26 A CA 1.939 53.984 52.037 0.014 0.000 0.631 26 A CB -0.585 18.425 19.000 0.016 0.000 0.822 26 A HN 0.937 nan 8.150 nan 0.000 0.447 27 E N -0.461 119.748 120.200 0.015 0.000 2.472 27 E HA -0.122 4.228 4.350 0.000 0.000 0.200 27 E C 0.584 177.192 176.600 0.015 0.000 1.046 27 E CA 0.659 57.069 56.400 0.017 0.000 0.871 27 E CB -0.069 29.640 29.700 0.015 0.000 0.806 27 E HN 0.550 nan 8.360 nan 0.000 0.533 28 D N -0.301 120.106 120.400 0.011 0.000 2.348 28 D HA 0.022 4.662 4.640 0.000 0.000 0.211 28 D C 1.511 177.816 176.300 0.008 0.000 0.998 28 D CA 0.582 54.588 54.000 0.009 0.000 0.873 28 D CB 0.490 41.294 40.800 0.007 0.000 0.925 28 D HN 0.219 nan 8.370 nan 0.000 0.524 29 L N -0.643 120.586 121.223 0.009 0.000 2.685 29 L HA 0.320 4.660 4.340 0.000 0.000 0.235 29 L C 0.424 177.297 176.870 0.005 0.000 1.070 29 L CA 0.251 55.095 54.840 0.005 0.000 0.888 29 L CB 1.114 43.175 42.059 0.003 0.000 1.203 29 L HN -0.214 nan 8.230 nan 0.000 0.499 30 I N 1.215 121.794 120.570 0.015 0.000 2.533 30 I HA 0.306 4.476 4.170 0.000 0.000 0.290 30 I C -2.396 173.753 176.117 0.054 0.000 1.056 30 I CA -1.952 59.362 61.300 0.024 0.000 1.057 30 I CB 2.536 40.551 38.000 0.026 0.000 1.240 30 I HN -0.213 nan 8.210 nan 0.000 0.423 31 P HA 0.008 nan 4.420 nan 0.000 0.264 31 P C 0.174 177.536 177.300 0.104 0.000 1.193 31 P CA -0.180 62.984 63.100 0.107 0.000 0.763 31 P CB 1.256 33.059 31.700 0.173 0.000 0.810 32 K N 4.200 124.632 120.400 0.053 0.000 2.049 32 K HA -0.240 4.080 4.320 0.000 0.000 0.219 32 K C 1.820 178.428 176.600 0.013 0.000 1.056 32 K CA 2.308 58.613 56.287 0.030 0.000 0.946 32 K CB -0.594 31.913 32.500 0.011 0.000 0.723 32 K HN 0.536 nan 8.250 nan 0.000 0.453 33 E N -0.569 119.613 120.200 -0.030 0.000 2.455 33 E HA -0.230 4.121 4.350 0.000 0.000 0.202 33 E C 1.129 177.628 176.600 -0.168 0.000 1.045 33 E CA 1.317 57.652 56.400 -0.109 0.000 0.872 33 E CB -0.422 29.178 29.700 -0.166 0.000 0.792 33 E HN 0.553 nan 8.360 nan 0.000 0.542 34 H N 0.023 119.094 119.070 0.001 0.000 2.648 34 H HA 0.310 4.866 4.556 0.000 0.000 0.265 34 H C 0.607 175.937 175.328 0.002 0.000 0.961 34 H CA -0.152 55.898 56.048 0.002 0.000 1.185 34 H CB 0.653 30.417 29.762 0.003 0.000 1.449 34 H HN 0.082 nan 8.280 nan 0.000 0.523 35 L N 1.897 123.182 121.223 0.103 0.000 2.397 35 L HA 0.156 4.496 4.340 0.000 0.000 0.271 35 L C 1.062 177.954 176.870 0.037 0.000 1.148 35 L CA -0.161 54.716 54.840 0.062 0.000 0.825 35 L CB 1.095 43.180 42.059 0.043 0.000 1.117 35 L HN -0.056 nan 8.230 nan 0.000 0.456 36 R N 2.082 122.601 120.500 0.032 0.000 2.401 36 R HA 0.021 4.361 4.340 0.000 0.000 0.299 36 R C 0.558 176.864 176.300 0.010 0.000 1.064 36 R CA 0.101 56.212 56.100 0.019 0.000 1.000 36 R CB 0.649 30.960 30.300 0.018 0.000 0.973 36 R HN 0.679 nan 8.270 nan 0.000 0.438 37 E N 2.357 122.558 120.200 0.002 0.000 2.127 37 E HA 0.015 4.365 4.350 0.000 0.000 0.191 37 E C -0.216 176.380 176.600 -0.007 0.000 0.964 37 E CA 0.451 56.849 56.400 -0.003 0.000 0.832 37 E CB 0.515 30.211 29.700 -0.007 0.000 0.790 37 E HN 0.283 nan 8.360 nan 0.000 0.465 38 V N 4.026 123.932 119.914 -0.013 0.000 2.333 38 V HA 0.211 4.331 4.120 0.000 0.000 0.274 38 V C -2.291 173.791 176.094 -0.020 0.000 1.028 38 V CA -1.803 60.484 62.300 -0.022 0.000 0.851 38 V CB 0.805 32.606 31.823 -0.035 0.000 1.000 38 V HN 0.032 nan 8.190 nan 0.000 0.456 39 P HA 0.155 nan 4.420 nan 0.000 0.268 39 P C -2.377 174.914 177.300 -0.015 0.000 1.208 39 P CA -0.737 62.360 63.100 -0.005 0.000 0.777 39 P CB -0.114 31.589 31.700 0.005 0.000 0.875 40 P HA 0.132 nan 4.420 nan 0.000 0.271 40 P C -0.446 176.863 177.300 0.015 0.000 1.218 40 P CA -0.079 63.021 63.100 -0.000 0.000 0.780 40 P CB 0.788 32.509 31.700 0.034 0.000 0.901 41 R N 1.808 122.294 120.500 -0.023 0.000 4.556 41 R HA 0.217 4.557 4.340 0.000 0.000 0.197 41 R C 0.002 176.490 176.300 0.314 0.000 1.791 41 R CA -0.617 55.511 56.100 0.047 0.000 1.526 41 R CB -0.574 29.548 30.300 -0.297 0.000 1.410 41 R HN 0.359 nan 8.270 nan 0.000 0.826 42 L N 2.034 123.406 121.223 0.248 0.000 2.456 42 L HA 0.302 4.642 4.340 0.000 0.000 0.257 42 L C -1.564 175.440 176.870 0.223 0.000 1.162 42 L CA -2.259 52.748 54.840 0.279 0.000 0.808 42 L CB 0.027 42.171 42.059 0.143 0.000 1.136 42 L HN 0.224 nan 8.230 nan 0.000 0.466 43 P HA 0.112 nan 4.420 nan 0.000 0.272 43 P C -1.266 176.015 177.300 -0.032 0.000 1.230 43 P CA -0.305 62.739 63.100 -0.092 0.000 0.788 43 P CB 0.515 31.983 31.700 -0.386 0.000 0.949 44 E N 0.586 120.767 120.200 -0.032 0.000 2.593 44 E HA 0.370 4.720 4.350 0.000 0.000 0.232 44 E C -0.505 176.071 176.600 -0.041 0.000 1.026 44 E CA -0.675 55.716 56.400 -0.015 0.000 0.772 44 E CB 1.295 31.003 29.700 0.014 0.000 1.310 44 E HN 0.285 nan 8.360 nan 0.000 0.413 45 V N -0.801 119.081 119.914 -0.052 0.000 3.040 45 V HA 0.506 4.626 4.120 0.000 0.000 0.312 45 V C -0.278 175.799 176.094 -0.028 0.000 1.115 45 V CA -1.180 61.086 62.300 -0.056 0.000 0.998 45 V CB 2.178 33.942 31.823 -0.098 0.000 1.042 45 V HN 0.426 nan 8.190 nan 0.000 0.433 46 D N 0.810 121.198 120.400 -0.021 0.000 2.377 46 D HA 0.125 4.765 4.640 0.000 0.000 0.245 46 D C 0.664 176.966 176.300 0.004 0.000 1.196 46 D CA -0.154 53.843 54.000 -0.006 0.000 0.962 46 D CB 1.952 42.749 40.800 -0.004 0.000 1.127 46 D HN 0.825 nan 8.370 nan 0.000 0.471 47 E N -0.434 119.773 120.200 0.012 0.000 2.110 47 E HA -0.144 4.206 4.350 0.000 0.000 0.193 47 E C 2.022 178.643 176.600 0.034 0.000 0.988 47 E CA 0.341 56.756 56.400 0.024 0.000 0.804 47 E CB 0.040 29.752 29.700 0.021 0.000 0.745 47 E HN 0.476 nan 8.360 nan 0.000 0.458 48 L N 0.539 121.776 121.223 0.025 0.000 2.017 48 L HA -0.182 4.158 4.340 0.000 0.000 0.208 48 L C 2.284 179.174 176.870 0.034 0.000 1.073 48 L CA 1.717 56.574 54.840 0.028 0.000 0.745 48 L CB -0.464 41.606 42.059 0.018 0.000 0.894 48 L HN 0.261 nan 8.230 nan 0.000 0.432 49 T N 0.317 114.881 114.554 0.017 0.000 2.746 49 T HA -0.228 4.122 4.350 0.000 0.000 0.267 49 T C 1.737 176.459 174.700 0.036 0.000 1.039 49 T CA 1.561 63.663 62.100 0.004 0.000 1.142 49 T CB -0.274 68.573 68.868 -0.034 0.000 0.866 49 T HN 0.231 nan 8.240 nan 0.000 0.444 50 L N 1.197 122.453 121.223 0.056 0.000 2.012 50 L HA -0.066 4.274 4.340 0.000 0.000 0.210 50 L C 2.440 179.453 176.870 0.239 0.000 1.073 50 L CA 1.547 56.473 54.840 0.143 0.000 0.748 50 L CB -0.651 41.487 42.059 0.132 0.000 0.891 50 L HN 0.059 nan 8.230 nan 0.000 0.431 51 V N -0.084 119.924 119.914 0.158 0.000 2.295 51 V HA -0.292 3.828 4.120 0.000 0.000 0.246 51 V C 2.732 178.917 176.094 0.151 0.000 1.049 51 V CA 2.184 64.575 62.300 0.152 0.000 1.024 51 V CB -0.684 31.193 31.823 0.090 0.000 0.648 51 V HN 0.456 nan 8.190 nan 0.000 0.447 52 R N -1.054 119.515 120.500 0.115 0.000 2.092 52 R HA -0.177 4.163 4.340 0.000 0.000 0.231 52 R C 2.307 178.692 176.300 0.141 0.000 1.119 52 R CA 1.757 57.919 56.100 0.104 0.000 0.970 52 R CB -0.481 29.857 30.300 0.063 0.000 0.864 52 R HN 0.669 nan 8.270 nan 0.000 0.440 53 H N -0.164 118.917 119.070 0.020 0.000 2.256 53 H HA -0.169 4.387 4.556 0.000 0.000 0.299 53 H C 1.525 176.871 175.328 0.029 0.000 1.071 53 H CA 2.020 58.045 56.048 -0.039 0.000 1.280 53 H CB -0.292 29.298 29.762 -0.287 0.000 1.370 53 H HN 0.140 nan 8.280 nan 0.000 0.490 54 Y N -0.168 120.212 120.300 0.133 0.000 2.293 54 Y HA -0.132 4.418 4.550 0.000 0.000 0.291 54 Y C 2.839 178.740 175.900 0.002 0.000 1.137 54 Y CA 1.564 59.690 58.100 0.042 0.000 1.202 54 Y CB -0.467 38.046 38.460 0.088 0.000 0.990 54 Y HN 0.281 nan 8.280 nan 0.000 0.537 55 T N -1.019 113.631 114.554 0.160 0.000 2.857 55 T HA -0.103 4.247 4.350 0.000 0.000 0.266 55 T C 2.284 177.001 174.700 0.027 0.000 1.048 55 T CA 1.272 63.425 62.100 0.088 0.000 1.139 55 T CB -0.770 68.150 68.868 0.085 0.000 0.874 55 T HN 0.551 nan 8.240 nan 0.000 0.455 56 G N 1.339 110.172 108.800 0.054 0.000 2.418 56 G HA2 -0.109 3.852 3.960 0.000 0.000 0.217 56 G HA3 -0.109 3.852 3.960 0.000 0.000 0.217 56 G C 1.499 176.156 174.900 -0.405 0.000 1.158 56 G CA 0.367 45.463 45.100 -0.007 0.000 0.771 56 G HN 0.416 nan 8.290 nan 0.000 0.545 57 L N 1.469 122.445 121.223 -0.411 0.000 2.046 57 L HA -0.129 4.211 4.340 0.000 0.000 0.208 57 L C 3.357 180.080 176.870 -0.245 0.000 1.077 57 L CA 1.586 56.137 54.840 -0.481 0.000 0.747 57 L CB -0.472 41.410 42.059 -0.294 0.000 0.896 57 L HN 0.453 nan 8.230 nan 0.000 0.432 58 S N -0.107 115.529 115.700 -0.106 0.000 2.400 58 S HA -0.223 4.248 4.470 0.000 0.000 0.232 58 S C 1.953 176.512 174.600 -0.068 0.000 1.025 58 S CA 0.950 59.121 58.200 -0.047 0.000 0.993 58 S CB -0.419 62.784 63.200 0.004 0.000 0.808 58 S HN 0.388 nan 8.310 nan 0.000 0.478 59 R N 0.691 121.129 120.500 -0.104 0.000 2.307 59 R HA 0.249 4.589 4.340 0.000 0.000 0.199 59 R C 1.394 177.620 176.300 -0.123 0.000 1.000 59 R CA 0.461 56.507 56.100 -0.089 0.000 1.023 59 R CB -0.024 30.233 30.300 -0.072 0.000 0.908 59 R HN 0.385 nan 8.270 nan 0.000 0.473 60 R N -0.038 120.348 120.500 -0.190 0.000 2.633 60 R HA 0.132 4.472 4.340 0.000 0.000 0.348 60 R C -0.402 175.834 176.300 -0.108 0.000 1.100 60 R CA -0.126 55.862 56.100 -0.186 0.000 1.068 60 R CB 0.563 30.662 30.300 -0.334 0.000 1.351 60 R HN -0.067 nan 8.270 nan 0.000 0.575 61 Q N 0.542 120.306 119.800 -0.061 0.000 2.416 61 Q HA 0.414 4.754 4.340 0.000 0.000 0.281 61 Q C -1.292 174.729 176.000 0.034 0.000 1.067 61 Q CA -0.837 54.962 55.803 -0.006 0.000 0.809 61 Q CB 2.245 30.979 28.738 -0.007 0.000 1.418 61 Q HN 0.041 nan 8.270 nan 0.000 0.411 62 V N -0.328 119.640 119.914 0.090 0.000 2.960 62 V HA 1.118 5.238 4.120 0.000 0.000 0.315 62 V C -0.107 176.122 176.094 0.226 0.000 1.087 62 V CA 0.045 62.428 62.300 0.138 0.000 0.982 62 V CB 1.511 33.412 31.823 0.131 0.000 1.039 62 V HN 0.886 nan 8.190 nan 0.000 0.437 63 G N -0.037 108.920 108.800 0.262 0.000 2.682 63 G HA2 0.485 4.445 3.960 0.000 0.000 0.303 63 G HA3 0.485 4.445 3.960 0.000 0.000 0.303 63 G C 0.013 175.047 174.900 0.224 0.000 1.341 63 G CA 0.106 45.315 45.100 0.182 0.000 0.784 63 G HN 0.879 nan 8.290 nan 0.000 0.497 64 V N 0.361 120.296 119.914 0.036 0.000 2.407 64 V HA -0.104 4.016 4.120 0.000 0.000 0.248 64 V C 2.399 178.589 176.094 0.161 0.000 1.055 64 V CA 2.399 64.774 62.300 0.126 0.000 1.049 64 V CB -0.434 31.418 31.823 0.049 0.000 0.662 64 V HN 0.639 nan 8.190 nan 0.000 0.455 65 D N 0.116 120.594 120.400 0.129 0.000 2.263 65 D HA -0.112 4.528 4.640 0.000 0.000 0.208 65 D C 2.207 178.563 176.300 0.095 0.000 0.971 65 D CA 1.827 55.900 54.000 0.122 0.000 0.867 65 D CB -0.016 40.844 40.800 0.100 0.000 0.929 65 D HN 0.693 nan 8.370 nan 0.000 0.492 66 T N -4.863 109.756 114.554 0.107 0.000 2.964 66 T HA 0.172 4.522 4.350 0.000 0.000 0.249 66 T C 0.691 175.443 174.700 0.088 0.000 1.000 66 T CA -0.039 62.110 62.100 0.081 0.000 0.992 66 T CB 0.679 69.588 68.868 0.069 0.000 1.087 66 T HN -0.132 nan 8.240 nan 0.000 0.489 67 T N 1.974 116.617 114.554 0.147 0.000 2.916 67 T HA 0.528 4.879 4.350 0.000 0.000 0.305 67 T C -1.581 173.266 174.700 0.245 0.000 1.119 67 T CA -0.718 61.466 62.100 0.140 0.000 1.008 67 T CB 1.793 70.682 68.868 0.036 0.000 1.129 67 T HN 0.170 nan 8.240 nan 0.000 0.480 68 F N 3.025 123.020 119.950 0.076 0.000 2.541 68 F HA 0.334 4.861 4.527 0.000 0.000 0.378 68 F C -0.887 174.935 175.800 0.036 0.000 1.068 68 F CA -1.162 56.891 58.000 0.087 0.000 1.199 68 F CB -0.140 38.941 39.000 0.136 0.000 1.091 68 F HN 0.550 nan 8.300 nan 0.000 0.555 69 Y N 8.216 128.320 120.300 -0.326 0.000 2.915 69 Y HA 0.309 4.859 4.550 0.000 0.000 0.350 69 Y C -1.892 173.633 175.900 -0.625 0.000 1.061 69 Y CA -2.355 55.463 58.100 -0.470 0.000 1.179 69 Y CB 0.644 38.878 38.460 -0.376 0.000 1.180 69 Y HN 0.419 nan 8.280 nan 0.000 0.605 70 P HA 0.024 nan 4.420 nan 0.000 0.228 70 P C -0.496 176.594 177.300 -0.351 0.000 1.748 70 P CA 0.363 63.024 63.100 -0.733 0.000 0.909 70 P CB -0.245 30.740 31.700 -1.191 0.000 1.882 71 L N 0.719 121.826 121.223 -0.193 0.000 2.407 71 L HA 0.258 4.598 4.340 0.000 0.000 0.282 71 L C 1.465 178.275 176.870 -0.100 0.000 1.110 71 L CA -0.377 54.403 54.840 -0.100 0.000 0.863 71 L CB 0.161 42.188 42.059 -0.053 0.000 1.207 71 L HN 0.121 nan 8.230 nan 0.000 0.454 72 G N 1.159 109.898 108.800 -0.103 0.000 2.491 72 G HA2 0.176 4.136 3.960 0.000 0.000 0.238 72 G HA3 0.176 4.136 3.960 0.000 0.000 0.238 72 G C 0.751 175.654 174.900 0.006 0.000 1.277 72 G CA 0.215 45.263 45.100 -0.087 0.000 0.851 72 G HN 0.742 nan 8.290 nan 0.000 0.573 73 S N -0.515 115.207 115.700 0.037 0.000 3.228 73 S HA -0.244 4.226 4.470 0.000 0.000 0.282 73 S C 1.365 175.975 174.600 0.017 0.000 1.286 73 S CA 1.135 59.378 58.200 0.072 0.000 1.066 73 S CB -1.493 61.778 63.200 0.118 0.000 1.277 73 S HN 0.926 nan 8.310 nan 0.000 0.661 74 C N 0.035 119.340 119.300 0.008 0.000 3.730 74 C HA 0.352 4.812 4.460 0.000 0.000 0.397 74 C C 0.995 176.018 174.990 0.055 0.000 1.468 74 C CA 0.445 59.472 59.018 0.014 0.000 1.931 74 C CB -0.338 27.358 27.740 -0.073 0.000 2.773 74 C HN 0.765 nan 8.230 nan 0.000 0.692 75 T N 2.859 117.426 114.554 0.023 0.000 3.287 75 T HA -0.167 4.184 4.350 0.000 0.000 0.428 75 T C 0.105 174.834 174.700 0.048 0.000 0.770 75 T CA 0.671 62.792 62.100 0.035 0.000 2.165 75 T CB -0.842 68.033 68.868 0.012 0.000 1.677 75 T HN 0.412 nan 8.240 nan 0.000 0.633 76 M N 1.951 121.521 119.600 -0.050 0.000 3.706 76 M HA 0.112 4.592 4.480 0.000 0.000 0.204 76 M C 1.002 177.307 176.300 0.007 0.000 1.455 76 M CA 0.367 55.593 55.300 -0.123 0.000 1.659 76 M CB -0.886 31.557 32.600 -0.261 0.000 1.076 76 M HN 0.523 nan 8.290 nan 0.000 0.577 77 K N -0.279 120.151 120.400 0.049 0.000 2.098 77 K HA 0.256 4.576 4.320 0.000 0.000 0.244 77 K C -0.274 176.377 176.600 0.085 0.000 1.014 77 K CA -0.772 55.558 56.287 0.072 0.000 0.917 77 K CB 0.795 33.315 32.500 0.032 0.000 1.072 77 K HN 0.114 nan 8.250 nan 0.000 0.477 78 Y N 1.650 121.951 120.300 0.001 0.000 2.712 78 Y HA -0.015 4.535 4.550 0.000 0.000 0.333 78 Y C -0.958 174.904 175.900 -0.062 0.000 1.225 78 Y CA -0.043 58.048 58.100 -0.014 0.000 1.499 78 Y CB 0.095 38.554 38.460 -0.003 0.000 1.288 78 Y HN 0.638 nan 8.280 nan 0.000 0.575 79 N N 8.259 126.532 118.700 -0.713 0.000 2.589 79 N HA 0.253 4.994 4.740 0.000 0.000 0.232 79 N C -2.863 171.935 175.510 -1.187 0.000 1.015 79 N CA -1.588 51.042 53.050 -0.700 0.000 0.931 79 N CB 0.605 38.912 38.487 -0.300 0.000 1.150 79 N HN 0.413 nan 8.380 nan 0.000 0.512 80 P HA -0.050 nan 4.420 nan 0.000 0.261 80 P C 0.174 177.198 177.300 -0.460 0.000 1.183 80 P CA -0.048 62.494 63.100 -0.930 0.000 0.761 80 P CB 1.097 32.340 31.700 -0.762 0.000 0.785 81 K N 2.569 122.886 120.400 -0.137 0.000 2.211 81 K HA -0.141 4.179 4.320 0.000 0.000 0.204 81 K C 1.783 178.388 176.600 0.008 0.000 1.047 81 K CA 0.886 57.162 56.287 -0.018 0.000 0.935 81 K CB -0.985 31.557 32.500 0.070 0.000 0.728 81 K HN 0.329 nan 8.250 nan 0.000 0.452 82 L N 0.534 121.758 121.223 0.002 0.000 2.043 82 L HA -0.250 4.090 4.340 0.000 0.000 0.212 82 L C 1.697 178.689 176.870 0.202 0.000 1.075 82 L CA 1.939 56.840 54.840 0.101 0.000 0.752 82 L CB -0.433 41.705 42.059 0.132 0.000 0.891 82 L HN 0.403 nan 8.230 nan 0.000 0.432 83 H N -1.311 117.777 119.070 0.030 0.000 2.421 83 H HA -0.084 4.472 4.556 0.000 0.000 0.298 83 H C 1.775 177.112 175.328 0.016 0.000 1.087 83 H CA 0.735 56.798 56.048 0.025 0.000 1.330 83 H CB 0.244 29.995 29.762 -0.019 0.000 1.388 83 H HN 0.411 nan 8.280 nan 0.000 0.526 84 E N 0.851 121.126 120.200 0.125 0.000 2.152 84 E HA -0.141 4.209 4.350 0.000 0.000 0.192 84 E C 2.104 178.751 176.600 0.078 0.000 0.983 84 E CA 0.711 57.155 56.400 0.073 0.000 0.818 84 E CB 0.006 29.731 29.700 0.040 0.000 0.758 84 E HN 0.476 nan 8.360 nan 0.000 0.467 85 E N 1.192 121.446 120.200 0.091 0.000 2.107 85 E HA -0.041 4.309 4.350 0.000 0.000 0.191 85 E C 1.881 178.547 176.600 0.111 0.000 0.982 85 E CA 1.276 57.727 56.400 0.087 0.000 0.809 85 E CB -0.263 29.488 29.700 0.085 0.000 0.756 85 E HN 0.138 nan 8.360 nan 0.000 0.459 86 A N 1.003 123.910 122.820 0.145 0.000 1.883 86 A HA -0.094 4.226 4.320 0.000 0.000 0.217 86 A C 2.478 180.185 177.584 0.206 0.000 1.186 86 A CA 2.336 54.480 52.037 0.178 0.000 0.624 86 A CB -1.155 17.943 19.000 0.163 0.000 0.822 86 A HN 0.392 nan 8.150 nan 0.000 0.444 87 A N 0.680 123.575 122.820 0.125 0.000 1.902 87 A HA -0.181 4.139 4.320 0.000 0.000 0.217 87 A C 2.185 179.866 177.584 0.161 0.000 1.181 87 A CA 1.889 53.991 52.037 0.109 0.000 0.623 87 A CB -0.554 18.465 19.000 0.032 0.000 0.818 87 A HN 0.727 nan 8.150 nan 0.000 0.443 88 R N -0.917 119.648 120.500 0.108 0.000 2.241 88 R HA -0.012 4.328 4.340 0.000 0.000 0.224 88 R C 1.311 177.646 176.300 0.057 0.000 1.101 88 R CA 1.285 57.430 56.100 0.074 0.000 0.995 88 R CB -0.532 29.794 30.300 0.043 0.000 0.870 88 R HN 0.291 nan 8.270 nan 0.000 0.463 89 L N 0.010 121.273 121.223 0.067 0.000 2.362 89 L HA 0.052 4.392 4.340 0.000 0.000 0.219 89 L C 0.707 177.377 176.870 -0.334 0.000 1.134 89 L CA 1.435 56.196 54.840 -0.132 0.000 0.807 89 L CB -0.196 41.756 42.059 -0.177 0.000 0.927 89 L HN 0.205 nan 8.230 nan 0.000 0.447 90 F N -2.335 117.638 119.950 0.038 0.000 2.698 90 F HA 0.362 4.889 4.527 0.000 0.000 0.304 90 F C 1.820 177.669 175.800 0.082 0.000 1.108 90 F CA 0.208 58.264 58.000 0.094 0.000 1.263 90 F CB -0.772 38.380 39.000 0.252 0.000 1.013 90 F HN -0.066 nan 8.300 nan 0.000 0.532 91 A N -0.639 122.278 122.820 0.161 0.000 1.908 91 A HA -0.152 4.168 4.320 0.000 0.000 0.218 91 A C 1.117 178.731 177.584 0.050 0.000 1.181 91 A CA 1.541 53.635 52.037 0.095 0.000 0.627 91 A CB -0.407 18.623 19.000 0.049 0.000 0.818 91 A HN 0.123 nan 8.150 nan 0.000 0.445 92 D N 0.374 120.791 120.400 0.028 0.000 2.741 92 D HA 0.440 5.080 4.640 0.000 0.000 0.233 92 D C -0.807 175.496 176.300 0.006 0.000 1.160 92 D CA 0.387 54.390 54.000 0.006 0.000 1.003 92 D CB 0.104 40.900 40.800 -0.007 0.000 1.064 92 D HN 0.283 nan 8.370 nan 0.000 0.503 93 L N 0.731 121.953 121.223 -0.001 0.000 2.408 93 L HA 0.277 4.617 4.340 0.000 0.000 0.268 93 L C -0.204 176.630 176.870 -0.061 0.000 0.986 93 L CA -0.850 53.978 54.840 -0.020 0.000 0.820 93 L CB 2.992 45.023 42.059 -0.046 0.000 1.303 93 L HN 0.172 nan 8.230 nan 0.000 0.411 94 H N 4.993 123.992 119.070 -0.119 0.000 2.467 94 H HA 0.297 4.853 4.556 0.000 0.000 0.326 94 H C -1.957 173.253 175.328 -0.196 0.000 1.094 94 H CA -1.829 54.113 56.048 -0.176 0.000 1.253 94 H CB 2.519 32.218 29.762 -0.105 0.000 1.439 94 H HN 0.355 nan 8.280 nan 0.000 0.479 95 P HA -0.145 nan 4.420 nan 0.000 0.222 95 P C 0.205 177.610 177.300 0.174 0.000 1.147 95 P CA 1.103 64.048 63.100 -0.258 0.000 0.790 95 P CB 0.203 31.308 31.700 -0.992 0.000 0.780 96 Y N 0.196 120.746 120.300 0.415 0.000 2.524 96 Y HA 0.189 4.739 4.550 0.000 0.000 0.266 96 Y C 1.516 177.490 175.900 0.122 0.000 1.180 96 Y CA -1.336 56.932 58.100 0.279 0.000 1.244 96 Y CB -1.000 37.604 38.460 0.239 0.000 1.125 96 Y HN 0.178 nan 8.280 nan 0.000 0.524 97 Q N 0.009 119.955 119.800 0.244 0.000 2.354 97 Q HA 0.111 4.451 4.340 0.000 0.000 0.244 97 Q C -0.389 175.667 176.000 0.093 0.000 0.969 97 Q CA -0.763 55.097 55.803 0.094 0.000 0.885 97 Q CB 0.819 29.596 28.738 0.064 0.000 1.241 97 Q HN 0.137 nan 8.270 nan 0.000 0.461 98 D N 2.795 123.224 120.400 0.049 0.000 2.581 98 D HA -0.048 4.592 4.640 0.000 0.000 0.238 98 D C -1.394 174.933 176.300 0.047 0.000 1.145 98 D CA -1.358 52.667 54.000 0.042 0.000 0.866 98 D CB 0.950 41.761 40.800 0.019 0.000 1.151 98 D HN 0.386 nan 8.370 nan 0.000 0.500 99 P HA -0.186 nan 4.420 nan 0.000 0.219 99 P C 0.904 178.233 177.300 0.048 0.000 1.146 99 P CA 0.999 64.131 63.100 0.053 0.000 0.808 99 P CB 0.185 31.927 31.700 0.071 0.000 0.779 100 R N -0.159 120.363 120.500 0.038 0.000 2.280 100 R HA -0.002 4.338 4.340 0.000 0.000 0.207 100 R C 1.688 178.005 176.300 0.027 0.000 1.043 100 R CA 1.593 57.712 56.100 0.031 0.000 1.006 100 R CB -0.604 29.706 30.300 0.016 0.000 0.885 100 R HN 0.350 nan 8.270 nan 0.000 0.467 101 T N -4.236 110.332 114.554 0.023 0.000 3.092 101 T HA 0.351 4.701 4.350 0.000 0.000 0.258 101 T C 0.863 175.571 174.700 0.013 0.000 1.031 101 T CA 0.059 62.169 62.100 0.015 0.000 0.925 101 T CB 1.076 69.950 68.868 0.009 0.000 1.036 101 T HN 0.075 nan 8.240 nan 0.000 0.544 102 A N 0.578 123.408 122.820 0.016 0.000 2.616 102 A HA 0.387 4.707 4.320 0.000 0.000 0.294 102 A C 1.783 179.369 177.584 0.003 0.000 1.091 102 A CA -0.417 51.617 52.037 -0.005 0.000 0.971 102 A CB 0.074 19.055 19.000 -0.033 0.000 1.222 102 A HN 0.198 nan 8.150 nan 0.000 0.521 103 Q N -0.009 119.817 119.800 0.044 0.000 2.170 103 Q HA -0.138 4.203 4.340 0.000 0.000 0.203 103 Q C 1.998 178.016 176.000 0.029 0.000 0.976 103 Q CA 1.767 57.623 55.803 0.088 0.000 0.858 103 Q CB -0.384 28.437 28.738 0.138 0.000 0.907 103 Q HN 0.689 nan 8.270 nan 0.000 0.433 104 G N 0.609 109.433 108.800 0.040 0.000 2.402 104 G HA2 -0.154 3.806 3.960 0.000 0.000 0.216 104 G HA3 -0.154 3.806 3.960 0.000 0.000 0.216 104 G C 1.547 176.475 174.900 0.047 0.000 1.162 104 G CA 1.079 46.214 45.100 0.060 0.000 0.777 104 G HN 0.456 nan 8.290 nan 0.000 0.539 105 A N 0.590 123.441 122.820 0.051 0.000 1.873 105 A HA 0.146 4.466 4.320 0.000 0.000 0.215 105 A C 2.344 179.850 177.584 -0.129 0.000 1.186 105 A CA 1.111 53.120 52.037 -0.047 0.000 0.616 105 A CB -0.350 18.404 19.000 -0.410 0.000 0.823 105 A HN 0.263 nan 8.150 nan 0.000 0.442 106 L N -0.134 120.986 121.223 -0.171 0.000 2.083 106 L HA -0.129 4.211 4.340 0.000 0.000 0.209 106 L C 2.582 179.187 176.870 -0.441 0.000 1.083 106 L CA 2.171 56.896 54.840 -0.191 0.000 0.752 106 L CB -1.361 40.661 42.059 -0.061 0.000 0.899 106 L HN 0.600 nan 8.230 nan 0.000 0.433 107 R N 0.297 120.362 120.500 -0.725 0.000 2.081 107 R HA -0.196 4.144 4.340 0.000 0.000 0.235 107 R C 2.455 178.471 176.300 -0.473 0.000 1.131 107 R CA 1.428 56.819 56.100 -1.182 0.000 0.960 107 R CB -0.360 29.493 30.300 -0.746 0.000 0.856 107 R HN 0.302 nan 8.270 nan 0.000 0.436 108 L N 0.455 121.465 121.223 -0.354 0.000 2.083 108 L HA -0.175 4.165 4.340 0.000 0.000 0.209 108 L C 2.379 179.109 176.870 -0.233 0.000 1.083 108 L CA 1.509 56.084 54.840 -0.440 0.000 0.752 108 L CB -0.093 41.549 42.059 -0.695 0.000 0.899 108 L HN 0.355 nan 8.230 nan 0.000 0.433 109 M N -1.938 117.593 119.600 -0.115 0.000 2.086 109 M HA -0.253 4.227 4.480 0.000 0.000 0.261 109 M C 2.093 178.348 176.300 -0.075 0.000 1.067 109 M CA 2.172 57.444 55.300 -0.047 0.000 1.116 109 M CB -0.684 31.936 32.600 0.034 0.000 1.348 109 M HN 0.468 nan 8.290 nan 0.000 0.407 110 W N 1.935 123.083 121.300 -0.254 0.000 2.333 110 W HA -0.196 4.464 4.660 0.000 0.000 0.316 110 W C 2.106 178.491 176.519 -0.224 0.000 1.215 110 W CA 1.914 59.145 57.345 -0.190 0.000 1.278 110 W CB -0.301 29.083 29.460 -0.127 0.000 1.154 110 W HN 0.200 nan 8.180 nan 0.000 0.486 111 E N -0.106 119.986 120.200 -0.181 0.000 2.058 111 E HA -0.301 4.049 4.350 0.000 0.000 0.194 111 E C 2.032 177.997 176.600 -1.059 0.000 0.997 111 E CA 1.665 57.712 56.400 -0.589 0.000 0.801 111 E CB -0.892 28.751 29.700 -0.094 0.000 0.746 111 E HN 0.269 nan 8.360 nan 0.000 0.450 112 L N 1.112 122.051 121.223 -0.474 0.000 2.042 112 L HA -0.107 4.233 4.340 0.000 0.000 0.210 112 L C 2.235 178.865 176.870 -0.401 0.000 1.076 112 L CA 2.338 56.980 54.840 -0.330 0.000 0.749 112 L CB -0.976 41.027 42.059 -0.093 0.000 0.893 112 L HN 0.117 nan 8.230 nan 0.000 0.432 113 G N -1.213 107.344 108.800 -0.405 0.000 2.442 113 G HA2 -0.234 3.726 3.960 0.000 0.000 0.219 113 G HA3 -0.234 3.726 3.960 0.000 0.000 0.219 113 G C 1.430 176.065 174.900 -0.443 0.000 1.141 113 G CA 0.700 45.579 45.100 -0.367 0.000 0.763 113 G HN 0.444 nan 8.290 nan 0.000 0.554 114 E N 0.220 120.005 120.200 -0.692 0.000 2.072 114 E HA -0.078 4.272 4.350 0.000 0.000 0.191 114 E C 2.286 178.713 176.600 -0.288 0.000 0.985 114 E CA 0.713 56.752 56.400 -0.603 0.000 0.801 114 E CB -0.368 28.803 29.700 -0.881 0.000 0.750 114 E HN 0.549 nan 8.360 nan 0.000 0.452 115 Y N 0.878 121.015 120.300 -0.273 0.000 2.200 115 Y HA -0.073 4.478 4.550 0.000 0.000 0.290 115 Y C 2.473 178.255 175.900 -0.198 0.000 1.137 115 Y CA 0.427 58.393 58.100 -0.223 0.000 1.163 115 Y CB -1.025 37.290 38.460 -0.241 0.000 0.988 115 Y HN -0.031 nan 8.280 nan 0.000 0.518 116 L N -0.266 120.906 121.223 -0.084 0.000 2.093 116 L HA -0.188 4.152 4.340 0.000 0.000 0.208 116 L C 2.289 179.108 176.870 -0.085 0.000 1.085 116 L CA 1.361 56.131 54.840 -0.117 0.000 0.755 116 L CB -0.501 41.447 42.059 -0.184 0.000 0.904 116 L HN 0.144 nan 8.230 nan 0.000 0.435 117 K N 0.195 120.528 120.400 -0.113 0.000 2.097 117 K HA -0.082 4.238 4.320 0.000 0.000 0.205 117 K C 2.268 178.827 176.600 -0.067 0.000 1.050 117 K CA 1.190 57.420 56.287 -0.095 0.000 0.938 117 K CB -0.169 32.257 32.500 -0.123 0.000 0.718 117 K HN 0.252 nan 8.250 nan 0.000 0.442 118 A N 1.261 124.046 122.820 -0.059 0.000 1.933 118 A HA -0.115 4.205 4.320 0.000 0.000 0.218 118 A C 2.027 179.591 177.584 -0.033 0.000 1.175 118 A CA 1.238 53.251 52.037 -0.040 0.000 0.628 118 A CB -0.483 18.503 19.000 -0.024 0.000 0.814 118 A HN 0.163 nan 8.150 nan 0.000 0.444 119 L N -0.431 120.781 121.223 -0.019 0.000 2.313 119 L HA -0.061 4.279 4.340 0.000 0.000 0.214 119 L C 2.522 179.388 176.870 -0.007 0.000 1.119 119 L CA 1.541 56.382 54.840 0.002 0.000 0.809 119 L CB -0.201 41.895 42.059 0.062 0.000 0.933 119 L HN 0.640 nan 8.230 nan 0.000 0.449 120 T N -5.102 109.435 114.554 -0.028 0.000 3.001 120 T HA 0.241 4.591 4.350 0.000 0.000 0.251 120 T C 1.380 176.038 174.700 -0.070 0.000 1.040 120 T CA 0.415 62.477 62.100 -0.063 0.000 0.985 120 T CB 0.715 69.543 68.868 -0.066 0.000 1.011 120 T HN 0.311 nan 8.240 nan 0.000 0.509 121 G N 2.110 110.880 108.800 -0.049 0.000 2.182 121 G HA2 -0.190 3.770 3.960 0.000 0.000 0.248 121 G HA3 -0.190 3.770 3.960 0.000 0.000 0.248 121 G C -0.041 174.837 174.900 -0.035 0.000 1.042 121 G CA 0.197 45.274 45.100 -0.038 0.000 0.775 121 G HN 0.444 nan 8.290 nan 0.000 0.501 122 M N -0.128 119.444 119.600 -0.045 0.000 2.444 122 M HA 0.396 4.876 4.480 0.000 0.000 0.319 122 M C 0.908 177.184 176.300 -0.041 0.000 1.183 122 M CA -0.619 54.655 55.300 -0.043 0.000 1.032 122 M CB 0.907 33.474 32.600 -0.055 0.000 1.569 122 M HN 0.024 nan 8.290 nan 0.000 0.468 123 D N 0.385 120.764 120.400 -0.035 0.000 2.277 123 D HA 0.280 4.920 4.640 0.000 0.000 0.209 123 D C 0.151 176.428 176.300 -0.038 0.000 0.970 123 D CA 0.613 54.596 54.000 -0.028 0.000 0.874 123 D CB 0.695 41.489 40.800 -0.010 0.000 0.982 123 D HN 0.585 nan 8.370 nan 0.000 0.504 124 A N 0.240 123.031 122.820 -0.048 0.000 2.566 124 A HA 0.754 5.074 4.320 0.000 0.000 0.292 124 A C -1.327 176.221 177.584 -0.061 0.000 1.112 124 A CA -0.573 51.433 52.037 -0.052 0.000 0.707 124 A CB 2.184 21.158 19.000 -0.044 0.000 1.302 124 A HN 0.082 nan 8.150 nan 0.000 0.409 125 I N -0.189 120.342 120.570 -0.066 0.000 2.908 125 I HA 0.597 4.767 4.170 0.000 0.000 0.300 125 I C -1.056 175.026 176.117 -0.059 0.000 1.385 125 I CA -0.098 61.163 61.300 -0.065 0.000 1.004 125 I CB 2.439 40.385 38.000 -0.090 0.000 1.309 125 I HN 0.747 nan 8.210 nan 0.000 0.449 126 T N 6.482 121.010 114.554 -0.043 0.000 2.812 126 T HA 0.532 4.882 4.350 0.000 0.000 0.282 126 T C 0.180 174.865 174.700 -0.025 0.000 0.990 126 T CA -0.501 61.577 62.100 -0.036 0.000 0.960 126 T CB 0.976 69.826 68.868 -0.030 0.000 0.948 126 T HN 0.529 nan 8.240 nan 0.000 0.438 127 L N 3.815 125.028 121.223 -0.017 0.000 2.700 127 L HA 0.371 4.711 4.340 0.000 0.000 0.234 127 L C 2.170 179.059 176.870 0.032 0.000 1.156 127 L CA -0.053 54.786 54.840 -0.002 0.000 0.946 127 L CB -0.029 42.024 42.059 -0.010 0.000 1.216 127 L HN 0.723 nan 8.230 nan 0.000 0.493 128 E N 1.738 121.956 120.200 0.029 0.000 2.046 128 E HA -0.028 4.322 4.350 0.000 0.000 0.190 128 E C -1.364 175.266 176.600 0.049 0.000 0.982 128 E CA 0.023 56.453 56.400 0.049 0.000 0.800 128 E CB -0.395 29.324 29.700 0.031 0.000 0.756 128 E HN 0.213 nan 8.360 nan 0.000 0.449 129 P HA -0.085 nan 4.420 nan 0.000 0.264 129 P C -0.552 176.854 177.300 0.175 0.000 1.183 129 P CA 0.619 63.738 63.100 0.031 0.000 0.763 129 P CB 1.315 32.951 31.700 -0.107 0.000 0.807 130 A N 2.554 125.586 122.820 0.352 0.000 2.206 130 A HA 0.414 4.734 4.320 0.000 0.000 0.211 130 A C 0.926 178.516 177.584 0.010 0.000 1.158 130 A CA 1.242 53.344 52.037 0.108 0.000 0.761 130 A CB -0.331 18.673 19.000 0.007 0.000 0.801 130 A HN 0.761 nan 8.150 nan 0.000 0.473 131 A N -3.383 119.480 122.820 0.073 0.000 2.540 131 A HA 0.543 4.863 4.320 0.000 0.000 0.291 131 A C 1.021 178.646 177.584 0.067 0.000 1.083 131 A CA 0.100 52.155 52.037 0.030 0.000 0.650 131 A CB -0.548 18.414 19.000 -0.063 0.000 1.292 131 A HN 0.744 nan 8.150 nan 0.000 0.435 132 G N 0.027 108.878 108.800 0.084 0.000 2.446 132 G HA2 0.100 4.060 3.960 0.000 0.000 0.217 132 G HA3 0.100 4.060 3.960 0.000 0.000 0.217 132 G C 1.563 176.209 174.900 -0.424 0.000 1.168 132 G CA 1.938 46.905 45.100 -0.221 0.000 0.771 132 G HN 1.822 nan 8.290 nan 0.000 0.551 133 A N -0.375 122.354 122.820 -0.152 0.000 1.972 133 A HA -0.086 4.234 4.320 0.000 0.000 0.219 133 A C 2.057 179.636 177.584 -0.009 0.000 1.169 133 A CA 1.832 53.821 52.037 -0.081 0.000 0.635 133 A CB -0.745 18.254 19.000 -0.002 0.000 0.810 133 A HN 0.620 nan 8.150 nan 0.000 0.446 134 H N -1.010 117.998 119.070 -0.103 0.000 2.389 134 H HA -0.074 4.482 4.556 0.000 0.000 0.299 134 H C 2.307 177.600 175.328 -0.059 0.000 1.081 134 H CA 0.728 56.738 56.048 -0.064 0.000 1.345 134 H CB -0.016 29.717 29.762 -0.047 0.000 1.393 134 H HN 0.505 nan 8.280 nan 0.000 0.520 135 G N 0.292 109.060 108.800 -0.054 0.000 2.422 135 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 135 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 135 G C 1.470 176.387 174.900 0.028 0.000 1.146 135 G CA 0.631 45.702 45.100 -0.049 0.000 0.769 135 G HN 0.472 nan 8.290 nan 0.000 0.547 136 E N -0.386 119.773 120.200 -0.068 0.000 2.038 136 E HA -0.128 4.223 4.350 0.000 0.000 0.195 136 E C 2.390 178.934 176.600 -0.092 0.000 1.000 136 E CA 0.904 57.271 56.400 -0.055 0.000 0.803 136 E CB -0.214 29.421 29.700 -0.109 0.000 0.750 136 E HN 0.323 nan 8.360 nan 0.000 0.448 137 L N 1.075 122.274 121.223 -0.040 0.000 2.042 137 L HA -0.185 4.155 4.340 0.000 0.000 0.210 137 L C 2.235 179.094 176.870 -0.019 0.000 1.076 137 L CA 1.947 56.779 54.840 -0.013 0.000 0.749 137 L CB -0.770 41.314 42.059 0.043 0.000 0.893 137 L HN 0.068 nan 8.230 nan 0.000 0.432 138 T N -0.636 113.890 114.554 -0.047 0.000 2.652 138 T HA -0.141 4.209 4.350 0.000 0.000 0.267 138 T C 1.679 176.407 174.700 0.047 0.000 1.039 138 T CA 1.433 63.511 62.100 -0.036 0.000 1.153 138 T CB -0.988 67.829 68.868 -0.085 0.000 0.863 138 T HN 0.588 nan 8.240 nan 0.000 0.428 139 G N 1.476 110.350 108.800 0.123 0.000 2.422 139 G HA2 -0.123 3.837 3.960 0.000 0.000 0.218 139 G HA3 -0.123 3.837 3.960 0.000 0.000 0.218 139 G C 1.435 176.415 174.900 0.133 0.000 1.146 139 G CA 0.355 45.593 45.100 0.229 0.000 0.769 139 G HN 0.374 nan 8.290 nan 0.000 0.547 140 I N 0.804 121.385 120.570 0.018 0.000 2.315 140 I HA -0.005 4.165 4.170 0.000 0.000 0.248 140 I C 2.740 178.940 176.117 0.140 0.000 1.117 140 I CA 0.660 61.990 61.300 0.050 0.000 1.404 140 I CB -1.000 37.008 38.000 0.014 0.000 1.071 140 I HN 0.166 nan 8.210 nan 0.000 0.419 141 L N 0.001 121.272 121.223 0.080 0.000 2.141 141 L HA -0.153 4.187 4.340 0.000 0.000 0.209 141 L C 2.560 179.465 176.870 0.058 0.000 1.094 141 L CA 1.082 55.957 54.840 0.059 0.000 0.763 141 L CB -0.316 41.759 42.059 0.027 0.000 0.908 141 L HN 0.140 nan 8.230 nan 0.000 0.437 142 I N -0.030 120.582 120.570 0.070 0.000 2.202 142 I HA -0.316 3.854 4.170 0.000 0.000 0.242 142 I C 2.418 178.534 176.117 -0.001 0.000 1.091 142 I CA 1.515 62.858 61.300 0.072 0.000 1.368 142 I CB -0.114 37.948 38.000 0.104 0.000 1.058 142 I HN 0.161 nan 8.210 nan 0.000 0.410 143 I N 0.336 120.930 120.570 0.039 0.000 2.286 143 I HA -0.315 3.855 4.170 0.000 0.000 0.248 143 I C 2.763 178.913 176.117 0.056 0.000 1.115 143 I CA 1.256 62.557 61.300 0.003 0.000 1.392 143 I CB -0.403 37.639 38.000 0.071 0.000 1.065 143 I HN 0.214 nan 8.210 nan 0.000 0.418 144 R N 1.320 121.933 120.500 0.188 0.000 2.081 144 R HA -0.172 4.168 4.340 0.000 0.000 0.235 144 R C 2.347 178.667 176.300 0.033 0.000 1.131 144 R CA 1.618 57.860 56.100 0.238 0.000 0.960 144 R CB -0.247 30.124 30.300 0.118 0.000 0.856 144 R HN 0.336 nan 8.270 nan 0.000 0.436 145 A N -0.017 122.740 122.820 -0.104 0.000 1.969 145 A HA -0.200 4.120 4.320 0.000 0.000 0.218 145 A C 1.965 179.200 177.584 -0.581 0.000 1.169 145 A CA 1.211 53.092 52.037 -0.260 0.000 0.635 145 A CB -0.794 18.075 19.000 -0.218 0.000 0.810 145 A HN 0.632 nan 8.150 nan 0.000 0.445 146 Y N 0.360 120.142 120.300 -0.864 0.000 2.114 146 Y HA -0.266 4.285 4.550 0.000 0.000 0.284 146 Y C 2.537 178.248 175.900 -0.315 0.000 1.143 146 Y CA 2.276 59.891 58.100 -0.808 0.000 1.135 146 Y CB -0.510 37.630 38.460 -0.532 0.000 0.980 146 Y HN 0.474 nan 8.280 nan 0.000 0.499 147 H N 0.418 119.407 119.070 -0.136 0.000 2.353 147 H HA -0.119 4.437 4.556 0.000 0.000 0.300 147 H C 2.071 177.318 175.328 -0.136 0.000 1.090 147 H CA 1.876 57.836 56.048 -0.146 0.000 1.327 147 H CB -0.331 29.458 29.762 0.046 0.000 1.383 147 H HN 0.580 nan 8.280 nan 0.000 0.508 148 E N 0.172 120.388 120.200 0.027 0.000 2.110 148 E HA -0.163 4.187 4.350 0.000 0.000 0.193 148 E C 1.579 178.162 176.600 -0.029 0.000 0.988 148 E CA 1.065 57.465 56.400 0.001 0.000 0.804 148 E CB -0.023 29.674 29.700 -0.005 0.000 0.745 148 E HN 0.328 nan 8.360 nan 0.000 0.458 149 D N 0.105 120.459 120.400 -0.076 0.000 2.371 149 D HA -0.078 4.562 4.640 0.000 0.000 0.221 149 D C 1.242 177.515 176.300 -0.046 0.000 0.986 149 D CA 0.577 54.567 54.000 -0.017 0.000 0.899 149 D CB 0.237 41.081 40.800 0.073 0.000 0.902 149 D HN -0.023 nan 8.370 nan 0.000 0.530 150 R N -1.249 119.186 120.500 -0.108 0.000 2.397 150 R HA 0.281 4.621 4.340 0.000 0.000 0.241 150 R C 1.283 177.558 176.300 -0.042 0.000 0.914 150 R CA 0.560 56.598 56.100 -0.104 0.000 1.071 150 R CB 0.701 30.878 30.300 -0.204 0.000 1.116 150 R HN 0.134 nan 8.270 nan 0.000 0.524 151 G N 1.864 110.651 108.800 -0.021 0.000 2.148 151 G HA2 -0.299 3.661 3.960 0.000 0.000 0.254 151 G HA3 -0.299 3.661 3.960 0.000 0.000 0.254 151 G C 0.388 175.288 174.900 -0.000 0.000 0.981 151 G CA 0.324 45.421 45.100 -0.005 0.000 0.670 151 G HN 0.438 nan 8.290 nan 0.000 0.528 152 E N -0.148 120.054 120.200 0.003 0.000 2.499 152 E HA 0.337 4.687 4.350 0.000 0.000 0.199 152 E C 2.239 178.848 176.600 0.015 0.000 1.016 152 E CA 0.194 56.595 56.400 0.000 0.000 0.933 152 E CB 0.061 29.751 29.700 -0.016 0.000 1.050 152 E HN 0.410 nan 8.360 nan 0.000 0.462 153 G N 1.301 110.121 108.800 0.032 0.000 2.442 153 G HA2 -0.286 3.674 3.960 0.000 0.000 0.219 153 G HA3 -0.286 3.674 3.960 0.000 0.000 0.219 153 G C 1.640 176.562 174.900 0.038 0.000 1.141 153 G CA 0.426 45.554 45.100 0.046 0.000 0.763 153 G HN 0.144 nan 8.290 nan 0.000 0.554 154 R N -0.303 120.211 120.500 0.023 0.000 2.276 154 R HA 0.061 4.402 4.340 0.000 0.000 0.196 154 R C 2.693 179.011 176.300 0.030 0.000 0.961 154 R CA 1.247 57.361 56.100 0.024 0.000 1.024 154 R CB 0.099 30.408 30.300 0.015 0.000 0.940 154 R HN 0.538 nan 8.270 nan 0.000 0.480 155 T N -1.714 112.853 114.554 0.022 0.000 3.021 155 T HA 0.144 4.494 4.350 0.000 0.000 0.245 155 T C 1.002 175.716 174.700 0.024 0.000 1.028 155 T CA -0.079 62.036 62.100 0.025 0.000 1.139 155 T CB 0.187 69.061 68.868 0.011 0.000 0.884 155 T HN -0.131 nan 8.240 nan 0.000 0.457 156 R N 2.445 122.930 120.500 -0.026 0.000 2.351 156 R HA 0.340 4.680 4.340 0.000 0.000 0.321 156 R C 0.368 176.741 176.300 0.122 0.000 1.182 156 R CA -0.040 56.007 56.100 -0.089 0.000 1.011 156 R CB 0.116 30.185 30.300 -0.385 0.000 1.048 156 R HN 0.363 nan 8.270 nan 0.000 0.490 157 R N 0.567 121.149 120.500 0.135 0.000 2.531 157 R HA 0.222 4.562 4.340 0.000 0.000 0.316 157 R C -0.004 176.440 176.300 0.240 0.000 0.955 157 R CA -0.037 56.233 56.100 0.283 0.000 1.120 157 R CB 0.941 31.343 30.300 0.171 0.000 1.361 157 R HN 0.114 nan 8.270 nan 0.000 0.534 158 V N 1.499 121.440 119.914 0.045 0.000 2.628 158 V HA 0.445 4.566 4.120 0.000 0.000 0.306 158 V C -0.086 175.907 176.094 -0.167 0.000 1.045 158 V CA -0.894 61.406 62.300 -0.000 0.000 0.905 158 V CB 2.751 34.628 31.823 0.091 0.000 0.997 158 V HN -0.254 nan 8.190 nan 0.000 0.436 159 V N 5.614 125.451 119.914 -0.129 0.000 2.448 159 V HA 0.487 4.607 4.120 0.000 0.000 0.295 159 V C -0.272 175.795 176.094 -0.045 0.000 1.025 159 V CA -0.500 61.710 62.300 -0.150 0.000 0.859 159 V CB 1.728 33.461 31.823 -0.149 0.000 0.988 159 V HN 0.622 nan 8.190 nan 0.000 0.431 160 L N 5.960 127.165 121.223 -0.029 0.000 2.307 160 L HA 0.801 5.141 4.340 0.000 0.000 0.282 160 L C -0.412 176.475 176.870 0.029 0.000 1.051 160 L CA -0.728 54.117 54.840 0.007 0.000 0.804 160 L CB 1.753 43.817 42.059 0.007 0.000 1.197 160 L HN 0.590 nan 8.230 nan 0.000 0.431 161 V N 1.126 121.063 119.914 0.038 0.000 2.888 161 V HA 0.655 4.775 4.120 0.000 0.000 0.309 161 V C -2.665 173.457 176.094 0.046 0.000 1.114 161 V CA -2.050 60.282 62.300 0.054 0.000 0.940 161 V CB 1.881 33.739 31.823 0.059 0.000 1.021 161 V HN 0.514 nan 8.190 nan 0.000 0.426 162 P HA 0.203 nan 4.420 nan 0.000 0.272 162 P C -0.130 177.182 177.300 0.020 0.000 1.240 162 P CA 0.252 63.367 63.100 0.025 0.000 0.791 162 P CB 0.872 32.582 31.700 0.017 0.000 0.978 163 D N -0.593 119.807 120.400 0.000 0.000 2.309 163 D HA -0.143 4.497 4.640 0.000 0.000 0.212 163 D C 1.311 177.595 176.300 -0.027 0.000 0.968 163 D CA 1.259 55.257 54.000 -0.004 0.000 0.882 163 D CB -0.952 39.842 40.800 -0.010 0.000 0.918 163 D HN 0.336 nan 8.370 nan 0.000 0.503 164 S N -1.096 114.572 115.700 -0.052 0.000 2.577 164 S HA 0.502 4.973 4.470 0.000 0.000 0.219 164 S C 0.933 175.518 174.600 -0.025 0.000 0.962 164 S CA -0.402 57.729 58.200 -0.116 0.000 0.921 164 S CB -0.274 62.833 63.200 -0.155 0.000 0.789 164 S HN 0.440 nan 8.310 nan 0.000 0.497 165 A N 2.244 125.110 122.820 0.077 0.000 2.425 165 A HA 0.288 4.608 4.320 0.000 0.000 0.242 165 A C 0.376 178.184 177.584 0.373 0.000 1.077 165 A CA -0.355 51.796 52.037 0.191 0.000 0.781 165 A CB -0.119 18.967 19.000 0.142 0.000 1.020 165 A HN 0.644 nan 8.150 nan 0.000 0.494 166 H N 0.832 120.098 119.070 0.327 0.000 2.707 166 H HA 0.117 4.674 4.556 0.000 0.000 0.359 166 H C 1.588 176.998 175.328 0.137 0.000 1.113 166 H CA 0.862 57.066 56.048 0.259 0.000 1.422 166 H CB 1.069 30.882 29.762 0.086 0.000 1.443 166 H HN 0.699 nan 8.280 nan 0.000 0.591 167 G N 2.366 110.930 108.800 -0.393 0.000 2.475 167 G HA2 -0.338 3.622 3.960 0.000 0.000 0.220 167 G HA3 -0.338 3.622 3.960 0.000 0.000 0.220 167 G C 1.714 176.585 174.900 -0.049 0.000 1.125 167 G CA 1.047 46.031 45.100 -0.193 0.000 0.755 167 G HN 0.678 nan 8.290 nan 0.000 0.565 168 S N 0.553 116.303 115.700 0.084 0.000 2.419 168 S HA -0.134 4.336 4.470 0.000 0.000 0.233 168 S C 1.875 176.545 174.600 0.116 0.000 1.016 168 S CA 1.378 59.681 58.200 0.171 0.000 0.974 168 S CB -0.576 62.805 63.200 0.301 0.000 0.786 168 S HN 0.648 nan 8.310 nan 0.000 0.492 169 N N 2.916 121.699 118.700 0.137 0.000 2.028 169 N HA -0.049 4.691 4.740 0.000 0.000 0.194 169 N C -0.889 174.648 175.510 0.044 0.000 1.050 169 N CA 1.573 54.672 53.050 0.080 0.000 0.848 169 N CB -0.885 37.667 38.487 0.109 0.000 1.038 169 N HN 0.454 nan 8.380 nan 0.000 0.423 170 P HA -0.080 nan 4.420 nan 0.000 0.218 170 P C 0.900 178.222 177.300 0.037 0.000 1.149 170 P CA 1.333 64.458 63.100 0.041 0.000 0.817 170 P CB 0.037 31.762 31.700 0.042 0.000 0.785 171 A N -0.044 122.795 122.820 0.033 0.000 1.972 171 A HA -0.134 4.186 4.320 0.000 0.000 0.219 171 A C 2.341 179.942 177.584 0.029 0.000 1.169 171 A CA 2.255 54.308 52.037 0.027 0.000 0.635 171 A CB -1.869 17.144 19.000 0.021 0.000 0.810 171 A HN 0.185 nan 8.150 nan 0.000 0.446 172 T N 0.118 114.688 114.554 0.027 0.000 2.777 172 T HA 0.035 4.385 4.350 0.000 0.000 0.266 172 T C 2.250 176.975 174.700 0.041 0.000 1.040 172 T CA 1.363 63.474 62.100 0.018 0.000 1.141 172 T CB -0.417 68.440 68.868 -0.019 0.000 0.868 172 T HN 0.601 nan 8.240 nan 0.000 0.444 173 A N 1.544 124.398 122.820 0.057 0.000 1.892 173 A HA -0.148 4.172 4.320 0.000 0.000 0.218 173 A C 2.599 180.257 177.584 0.122 0.000 1.188 173 A CA 2.179 54.292 52.037 0.126 0.000 0.631 173 A CB -0.968 18.094 19.000 0.103 0.000 0.822 173 A HN 0.460 nan 8.150 nan 0.000 0.447 174 S N -0.415 115.328 115.700 0.072 0.000 2.368 174 S HA -0.158 4.312 4.470 0.000 0.000 0.225 174 S C 1.983 176.598 174.600 0.026 0.000 1.030 174 S CA 1.773 60.001 58.200 0.048 0.000 0.999 174 S CB -0.418 62.802 63.200 0.033 0.000 0.844 174 S HN 0.575 nan 8.310 nan 0.000 0.459 175 M N 0.905 120.520 119.600 0.025 0.000 2.279 175 M HA -0.051 4.429 4.480 0.000 0.000 0.264 175 M C 2.011 178.310 176.300 -0.002 0.000 1.062 175 M CA 1.169 56.477 55.300 0.013 0.000 1.099 175 M CB -0.389 32.223 32.600 0.020 0.000 1.394 175 M HN 0.359 nan 8.290 nan 0.000 0.426 176 A N -0.476 122.347 122.820 0.005 0.000 2.275 176 A HA 0.413 4.733 4.320 0.000 0.000 0.212 176 A C 1.578 179.048 177.584 -0.189 0.000 1.201 176 A CA 0.649 52.657 52.037 -0.048 0.000 0.843 176 A CB -0.629 18.404 19.000 0.055 0.000 0.873 176 A HN 0.624 nan 8.150 nan 0.000 0.492 177 G N -2.121 106.614 108.800 -0.108 0.000 2.148 177 G HA2 -0.293 3.667 3.960 0.000 0.000 0.254 177 G HA3 -0.293 3.667 3.960 0.000 0.000 0.254 177 G C -0.076 174.740 174.900 -0.141 0.000 0.981 177 G CA 0.546 45.563 45.100 -0.138 0.000 0.670 177 G HN 0.402 nan 8.290 nan 0.000 0.528 178 Y N 0.448 120.756 120.300 0.013 0.000 2.403 178 Y HA 0.613 5.163 4.550 0.000 0.000 0.323 178 Y C 1.082 176.993 175.900 0.017 0.000 1.226 178 Y CA -0.705 57.406 58.100 0.018 0.000 1.235 178 Y CB 0.853 39.325 38.460 0.020 0.000 1.248 178 Y HN 0.300 nan 8.280 nan 0.000 0.489 179 Q N 0.540 120.480 119.800 0.234 0.000 2.205 179 Q HA 0.633 4.973 4.340 0.000 0.000 0.249 179 Q C -1.371 174.690 176.000 0.101 0.000 0.948 179 Q CA -1.045 54.834 55.803 0.126 0.000 0.895 179 Q CB 2.466 31.263 28.738 0.099 0.000 1.249 179 Q HN 0.466 nan 8.270 nan 0.000 0.458 180 V N 1.183 121.138 119.914 0.068 0.000 2.709 180 V HA 0.527 4.647 4.120 0.000 0.000 0.308 180 V C -1.486 174.633 176.094 0.042 0.000 1.062 180 V CA -0.607 61.722 62.300 0.048 0.000 0.901 180 V CB 1.849 33.699 31.823 0.046 0.000 1.003 180 V HN 0.677 nan 8.190 nan 0.000 0.425 181 R N 4.333 124.855 120.500 0.037 0.000 2.494 181 R HA 0.479 4.819 4.340 0.000 0.000 0.305 181 R C -0.912 175.408 176.300 0.034 0.000 0.959 181 R CA -0.616 55.507 56.100 0.038 0.000 0.864 181 R CB 2.459 32.788 30.300 0.049 0.000 1.159 181 R HN 0.861 nan 8.270 nan 0.000 0.446 182 E N 4.762 124.982 120.200 0.032 0.000 2.134 182 E HA 0.236 4.587 4.350 0.000 0.000 0.278 182 E C -0.345 176.271 176.600 0.027 0.000 0.959 182 E CA -0.622 55.797 56.400 0.030 0.000 0.783 182 E CB 0.876 30.594 29.700 0.030 0.000 1.095 182 E HN 0.537 nan 8.360 nan 0.000 0.399 183 I N 2.490 123.075 120.570 0.025 0.000 2.385 183 I HA 0.556 4.727 4.170 0.000 0.000 0.294 183 I C -2.328 173.797 176.117 0.014 0.000 0.988 183 I CA -2.585 58.727 61.300 0.021 0.000 1.265 183 I CB 1.348 39.360 38.000 0.021 0.000 1.388 183 I HN 0.342 nan 8.210 nan 0.000 0.480 184 P HA 0.167 nan 4.420 nan 0.000 0.275 184 P C -0.594 176.705 177.300 -0.002 0.000 1.228 184 P CA -0.191 62.914 63.100 0.008 0.000 0.786 184 P CB 1.265 32.976 31.700 0.017 0.000 0.927 185 S N 0.685 116.373 115.700 -0.020 0.000 2.632 185 S HA 0.519 4.989 4.470 0.000 0.000 0.271 185 S C 0.996 175.590 174.600 -0.011 0.000 1.260 185 S CA -0.356 57.818 58.200 -0.044 0.000 1.010 185 S CB 0.762 63.885 63.200 -0.128 0.000 0.965 185 S HN 0.669 nan 8.310 nan 0.000 0.534 186 G N 1.388 110.185 108.800 -0.005 0.000 2.611 186 G HA2 0.299 4.260 3.960 0.000 0.000 0.273 186 G HA3 0.299 4.260 3.960 0.000 0.000 0.273 186 G C -1.448 173.505 174.900 0.088 0.000 1.305 186 G CA -1.006 44.115 45.100 0.035 0.000 1.010 186 G HN 0.511 nan 8.290 nan 0.000 0.509 187 P HA -0.010 nan 4.420 nan 0.000 0.226 187 P C 0.746 178.196 177.300 0.250 0.000 1.153 187 P CA 0.915 64.117 63.100 0.170 0.000 0.777 187 P CB 0.434 32.192 31.700 0.098 0.000 0.794 188 E N -0.955 119.356 120.200 0.185 0.000 2.474 188 E HA 0.163 4.513 4.350 0.000 0.000 0.195 188 E C 1.501 178.206 176.600 0.174 0.000 1.039 188 E CA 0.575 57.097 56.400 0.203 0.000 0.881 188 E CB -0.184 29.584 29.700 0.113 0.000 0.970 188 E HN 0.316 nan 8.360 nan 0.000 0.486 189 G N 1.726 110.506 108.800 -0.032 0.000 2.175 189 G HA2 -0.278 3.682 3.960 0.000 0.000 0.244 189 G HA3 -0.278 3.682 3.960 0.000 0.000 0.244 189 G C 0.269 175.033 174.900 -0.227 0.000 0.982 189 G CA 0.381 45.192 45.100 -0.481 0.000 0.641 189 G HN 0.336 nan 8.290 nan 0.000 0.527 190 E N -0.675 119.477 120.200 -0.080 0.000 2.302 190 E HA 0.569 4.919 4.350 0.000 0.000 0.255 190 E C 0.495 177.075 176.600 -0.033 0.000 1.099 190 E CA -0.837 55.540 56.400 -0.038 0.000 0.929 190 E CB 1.482 31.190 29.700 0.013 0.000 1.203 190 E HN 0.070 nan 8.360 nan 0.000 0.459 191 V N 1.920 121.825 119.914 -0.015 0.000 2.599 191 V HA -0.081 4.039 4.120 0.000 0.000 0.300 191 V C 0.152 176.248 176.094 0.003 0.000 1.034 191 V CA 0.369 62.665 62.300 -0.006 0.000 1.115 191 V CB 0.561 32.386 31.823 0.002 0.000 0.934 191 V HN 0.576 nan 8.190 nan 0.000 0.485 192 D N 4.635 125.037 120.400 0.004 0.000 2.374 192 D HA 0.146 4.786 4.640 0.000 0.000 0.240 192 D C 1.068 177.375 176.300 0.012 0.000 1.229 192 D CA 0.006 54.013 54.000 0.012 0.000 0.895 192 D CB 0.859 41.667 40.800 0.015 0.000 1.046 192 D HN 0.468 nan 8.370 nan 0.000 0.498 193 L N 2.840 124.070 121.223 0.013 0.000 2.043 193 L HA -0.195 4.145 4.340 0.000 0.000 0.212 193 L C 2.170 179.047 176.870 0.012 0.000 1.075 193 L CA 0.965 55.811 54.840 0.010 0.000 0.752 193 L CB -0.222 41.844 42.059 0.011 0.000 0.891 193 L HN 0.375 nan 8.230 nan 0.000 0.432 194 E N 0.295 120.504 120.200 0.015 0.000 2.051 194 E HA -0.201 4.150 4.350 0.000 0.000 0.192 194 E C 2.317 178.927 176.600 0.017 0.000 0.991 194 E CA 1.508 57.917 56.400 0.015 0.000 0.799 194 E CB -0.316 29.394 29.700 0.017 0.000 0.748 194 E HN 0.476 nan 8.360 nan 0.000 0.449 195 A N 1.080 123.910 122.820 0.018 0.000 1.972 195 A HA -0.135 4.185 4.320 0.000 0.000 0.219 195 A C 2.230 179.826 177.584 0.020 0.000 1.169 195 A CA 1.197 53.246 52.037 0.020 0.000 0.635 195 A CB -0.485 18.527 19.000 0.019 0.000 0.810 195 A HN 0.240 nan 8.150 nan 0.000 0.446 196 L N -0.106 121.126 121.223 0.016 0.000 2.027 196 L HA -0.073 4.267 4.340 0.000 0.000 0.206 196 L C 2.070 178.947 176.870 0.011 0.000 1.074 196 L CA 2.220 57.068 54.840 0.012 0.000 0.745 196 L CB -0.541 41.521 42.059 0.006 0.000 0.898 196 L HN 0.301 nan 8.230 nan 0.000 0.433 197 K N -0.767 119.639 120.400 0.011 0.000 2.360 197 K HA -0.172 4.148 4.320 0.000 0.000 0.201 197 K C 2.200 178.813 176.600 0.021 0.000 1.046 197 K CA 1.085 57.379 56.287 0.011 0.000 0.945 197 K CB -0.161 32.345 32.500 0.010 0.000 0.750 197 K HN 0.321 nan 8.250 nan 0.000 0.464 198 R N 0.733 121.249 120.500 0.027 0.000 2.161 198 R HA -0.054 4.286 4.340 0.000 0.000 0.213 198 R C 1.279 177.614 176.300 0.058 0.000 1.055 198 R CA 0.868 56.990 56.100 0.037 0.000 0.996 198 R CB 0.374 30.692 30.300 0.030 0.000 0.901 198 R HN 0.069 nan 8.270 nan 0.000 0.456 199 E N 0.365 120.598 120.200 0.055 0.000 2.276 199 E HA 0.053 4.403 4.350 0.000 0.000 0.193 199 E C 0.341 176.976 176.600 0.059 0.000 0.983 199 E CA 0.082 56.534 56.400 0.086 0.000 0.861 199 E CB 0.189 29.925 29.700 0.060 0.000 0.817 199 E HN 0.285 nan 8.360 nan 0.000 0.485 200 L N 1.159 122.382 121.223 0.001 0.000 2.499 200 L HA 0.209 4.549 4.340 0.000 0.000 0.273 200 L C 0.793 177.609 176.870 -0.089 0.000 1.195 200 L CA 0.323 55.121 54.840 -0.069 0.000 0.882 200 L CB 0.401 42.436 42.059 -0.039 0.000 1.133 200 L HN 0.039 nan 8.230 nan 0.000 0.483 201 G N 3.031 111.662 108.800 -0.282 0.000 2.506 201 G HA2 0.289 4.249 3.960 0.000 0.000 0.292 201 G HA3 0.289 4.249 3.960 0.000 0.000 0.292 201 G C -2.603 172.095 174.900 -0.337 0.000 1.425 201 G CA -0.479 44.479 45.100 -0.237 0.000 0.788 201 G HN 0.324 nan 8.290 nan 0.000 0.490 202 P HA -0.118 nan 4.420 nan 0.000 0.226 202 P C 0.881 178.128 177.300 -0.090 0.000 1.146 202 P CA 1.359 64.416 63.100 -0.071 0.000 0.773 202 P CB -0.217 31.491 31.700 0.013 0.000 0.772 203 H N -2.528 116.514 119.070 -0.046 0.000 2.553 203 H HA 0.291 4.847 4.556 0.000 0.000 0.265 203 H C 0.301 175.586 175.328 -0.070 0.000 0.964 203 H CA -0.403 55.616 56.048 -0.048 0.000 1.156 203 H CB -0.730 29.018 29.762 -0.023 0.000 1.411 203 H HN -0.181 nan 8.280 nan 0.000 0.558 204 V N 1.429 121.068 119.914 -0.459 0.000 2.383 204 V HA 0.401 4.521 4.120 0.000 0.000 0.275 204 V C 1.126 177.069 176.094 -0.251 0.000 1.036 204 V CA 0.194 62.308 62.300 -0.311 0.000 0.889 204 V CB 0.935 32.566 31.823 -0.320 0.000 0.985 204 V HN 0.639 nan 8.190 nan 0.000 0.459 205 A N 4.252 126.912 122.820 -0.267 0.000 1.935 205 A HA 0.687 5.007 4.320 0.000 0.000 0.214 205 A C 1.033 178.647 177.584 0.051 0.000 1.178 205 A CA 1.133 53.035 52.037 -0.225 0.000 0.640 205 A CB 0.081 18.788 19.000 -0.489 0.000 0.825 205 A HN 1.288 nan 8.150 nan 0.000 0.447 206 A N -2.114 120.658 122.820 -0.081 0.000 2.566 206 A HA 0.581 4.902 4.320 0.000 0.000 0.290 206 A C -1.873 175.713 177.584 0.003 0.000 1.071 206 A CA -0.406 51.639 52.037 0.013 0.000 0.658 206 A CB 0.426 19.448 19.000 0.037 0.000 1.285 206 A HN 1.058 nan 8.150 nan 0.000 0.427 207 L N 0.771 122.037 121.223 0.072 0.000 2.376 207 L HA 0.809 5.149 4.340 0.000 0.000 0.275 207 L C -0.872 176.112 176.870 0.189 0.000 0.987 207 L CA -0.299 54.594 54.840 0.088 0.000 0.828 207 L CB 1.214 43.312 42.059 0.065 0.000 1.249 207 L HN 0.718 nan 8.230 nan 0.000 0.409 208 M N 6.621 126.327 119.600 0.178 0.000 2.129 208 M HA 0.560 5.040 4.480 0.000 0.000 0.348 208 M C -1.142 175.300 176.300 0.237 0.000 1.116 208 M CA -0.179 55.287 55.300 0.277 0.000 1.022 208 M CB 1.315 34.021 32.600 0.178 0.000 1.599 208 M HN 0.479 nan 8.290 nan 0.000 0.449 209 L N 1.941 123.334 121.223 0.283 0.000 2.424 209 L HA 0.677 5.017 4.340 0.000 0.000 0.258 209 L C -0.152 176.713 176.870 -0.007 0.000 0.995 209 L CA -0.888 54.067 54.840 0.191 0.000 0.821 209 L CB 2.786 45.032 42.059 0.311 0.000 1.383 209 L HN 0.664 nan 8.230 nan 0.000 0.410 210 T N -1.362 113.151 114.554 -0.069 0.000 2.895 210 T HA 0.589 4.940 4.350 0.000 0.000 0.283 210 T C -0.569 174.072 174.700 -0.099 0.000 1.014 210 T CA -0.758 61.186 62.100 -0.260 0.000 1.037 210 T CB 1.979 70.755 68.868 -0.153 0.000 1.006 210 T HN 0.456 nan 8.240 nan 0.000 0.468 211 N N 2.267 120.929 118.700 -0.063 0.000 2.599 211 N HA 0.411 5.151 4.740 0.000 0.000 0.283 211 N C -3.171 172.326 175.510 -0.022 0.000 1.160 211 N CA -1.525 51.495 53.050 -0.050 0.000 0.869 211 N CB 1.703 40.174 38.487 -0.026 0.000 1.448 211 N HN 0.289 nan 8.380 nan 0.000 0.535 212 P HA 0.065 nan 4.420 nan 0.000 0.269 212 P C -0.385 176.924 177.300 0.016 0.000 1.211 212 P CA -0.061 63.043 63.100 0.006 0.000 0.781 212 P CB 0.530 32.343 31.700 0.187 0.000 0.877 213 N N -1.081 117.630 118.700 0.019 0.000 2.366 213 N HA 0.086 4.826 4.740 0.000 0.000 0.277 213 N C 0.831 176.377 175.510 0.060 0.000 1.275 213 N CA -0.268 52.792 53.050 0.016 0.000 0.964 213 N CB -1.201 37.275 38.487 -0.018 0.000 1.167 213 N HN 0.375 nan 8.380 nan 0.000 0.568 214 T N -3.135 111.442 114.554 0.037 0.000 3.155 214 T HA 0.001 4.351 4.350 0.000 0.000 0.264 214 T C 1.144 175.835 174.700 -0.014 0.000 1.160 214 T CA 0.690 62.819 62.100 0.049 0.000 1.075 214 T CB -0.614 68.274 68.868 0.032 0.000 0.921 214 T HN 0.432 nan 8.240 nan 0.000 0.533 215 L N 0.174 121.384 121.223 -0.022 0.000 2.607 215 L HA 0.414 4.755 4.340 0.000 0.000 0.228 215 L C 1.995 178.898 176.870 0.055 0.000 1.123 215 L CA 0.288 55.124 54.840 -0.007 0.000 0.890 215 L CB -0.195 41.830 42.059 -0.058 0.000 1.103 215 L HN 0.533 nan 8.230 nan 0.000 0.468 216 G N 0.623 109.464 108.800 0.068 0.000 2.159 216 G HA2 -0.270 3.690 3.960 0.000 0.000 0.256 216 G HA3 -0.270 3.690 3.960 0.000 0.000 0.256 216 G C 0.116 175.115 174.900 0.164 0.000 0.977 216 G CA -0.097 45.070 45.100 0.112 0.000 0.652 216 G HN 0.222 nan 8.290 nan 0.000 0.531 217 L N -0.045 121.255 121.223 0.128 0.000 2.307 217 L HA 0.685 5.025 4.340 0.000 0.000 0.282 217 L C 0.511 177.476 176.870 0.158 0.000 1.051 217 L CA -1.263 53.662 54.840 0.143 0.000 0.804 217 L CB 1.169 43.286 42.059 0.098 0.000 1.197 217 L HN 0.096 nan 8.230 nan 0.000 0.431 218 F N 2.510 122.504 119.950 0.073 0.000 2.412 218 F HA 0.151 4.678 4.527 0.000 0.000 0.348 218 F C 0.782 176.623 175.800 0.068 0.000 1.102 218 F CA -0.390 57.655 58.000 0.075 0.000 1.196 218 F CB 0.715 39.751 39.000 0.060 0.000 1.144 218 F HN 0.397 nan 8.300 nan 0.000 0.541 219 E N 6.798 126.823 120.200 -0.291 0.000 1.858 219 E HA 0.037 4.387 4.350 0.000 0.000 0.267 219 E C 1.030 177.739 176.600 0.182 0.000 1.215 219 E CA 0.169 56.528 56.400 -0.068 0.000 0.952 219 E CB 0.267 29.880 29.700 -0.146 0.000 1.058 219 E HN 0.762 nan 8.360 nan 0.000 0.407 220 R N 1.395 122.080 120.500 0.309 0.000 2.152 220 R HA -0.069 4.271 4.340 0.000 0.000 0.232 220 R C 0.902 177.315 176.300 0.189 0.000 1.117 220 R CA 0.840 57.123 56.100 0.304 0.000 0.981 220 R CB 0.232 30.640 30.300 0.181 0.000 0.870 220 R HN 0.032 nan 8.270 nan 0.000 0.451 221 R N 0.568 121.138 120.500 0.118 0.000 2.702 221 R HA 0.076 4.416 4.340 0.000 0.000 0.314 221 R C 1.210 177.535 176.300 0.042 0.000 1.152 221 R CA -0.140 56.001 56.100 0.069 0.000 1.097 221 R CB -0.341 29.984 30.300 0.042 0.000 1.343 221 R HN 0.153 nan 8.270 nan 0.000 0.575 222 I N 0.678 121.286 120.570 0.062 0.000 2.264 222 I HA -0.239 3.931 4.170 0.000 0.000 0.248 222 I C 1.645 177.733 176.117 -0.048 0.000 1.111 222 I CA 1.542 62.836 61.300 -0.010 0.000 1.382 222 I CB 0.038 38.040 38.000 0.003 0.000 1.060 222 I HN 0.164 nan 8.210 nan 0.000 0.418 223 L N -0.238 120.987 121.223 0.004 0.000 2.093 223 L HA -0.154 4.186 4.340 0.000 0.000 0.208 223 L C 2.508 179.359 176.870 -0.032 0.000 1.085 223 L CA 1.061 55.889 54.840 -0.019 0.000 0.755 223 L CB -0.806 41.260 42.059 0.012 0.000 0.904 223 L HN 0.229 nan 8.230 nan 0.000 0.435 224 E N 0.558 120.749 120.200 -0.015 0.000 2.072 224 E HA -0.152 4.198 4.350 0.000 0.000 0.191 224 E C 2.282 178.862 176.600 -0.035 0.000 0.985 224 E CA 1.142 57.532 56.400 -0.016 0.000 0.801 224 E CB -0.083 29.616 29.700 -0.001 0.000 0.750 224 E HN 0.477 nan 8.360 nan 0.000 0.452 225 I N 0.430 120.971 120.570 -0.047 0.000 2.264 225 I HA -0.276 3.894 4.170 0.000 0.000 0.248 225 I C 2.626 178.682 176.117 -0.100 0.000 1.111 225 I CA 1.028 62.289 61.300 -0.066 0.000 1.382 225 I CB -0.299 37.656 38.000 -0.076 0.000 1.060 225 I HN 0.037 nan 8.210 nan 0.000 0.418 226 S N 0.670 116.289 115.700 -0.136 0.000 2.355 226 S HA -0.225 4.245 4.470 0.000 0.000 0.222 226 S C 2.266 176.813 174.600 -0.089 0.000 1.031 226 S CA 1.391 59.496 58.200 -0.157 0.000 0.993 226 S CB -0.226 62.867 63.200 -0.179 0.000 0.859 226 S HN 0.322 nan 8.310 nan 0.000 0.453 227 R N 0.346 120.808 120.500 -0.063 0.000 2.096 227 R HA -0.069 4.271 4.340 0.000 0.000 0.240 227 R C 2.357 178.638 176.300 -0.032 0.000 1.139 227 R CA 1.842 57.918 56.100 -0.040 0.000 0.952 227 R CB -0.535 29.748 30.300 -0.027 0.000 0.854 227 R HN 0.459 nan 8.270 nan 0.000 0.436 228 L N -0.177 121.027 121.223 -0.032 0.000 2.042 228 L HA -0.278 4.062 4.340 0.000 0.000 0.210 228 L C 2.782 179.637 176.870 -0.025 0.000 1.076 228 L CA 1.311 56.136 54.840 -0.024 0.000 0.749 228 L CB -0.479 41.567 42.059 -0.022 0.000 0.893 228 L HN 0.409 nan 8.230 nan 0.000 0.432 229 C N -0.168 119.111 119.300 -0.035 0.000 2.446 229 C HA -0.132 4.328 4.460 0.000 0.000 0.277 229 C C 2.830 177.814 174.990 -0.010 0.000 1.275 229 C CA 0.587 59.590 59.018 -0.026 0.000 1.727 229 C CB -0.625 27.092 27.740 -0.039 0.000 2.010 229 C HN 0.425 nan 8.230 nan 0.000 0.486 230 K N 1.060 121.447 120.400 -0.020 0.000 2.032 230 K HA -0.205 4.115 4.320 0.000 0.000 0.209 230 K C 1.985 178.585 176.600 0.001 0.000 1.048 230 K CA 1.977 58.257 56.287 -0.011 0.000 0.927 230 K CB -0.388 32.095 32.500 -0.028 0.000 0.712 230 K HN 0.742 nan 8.250 nan 0.000 0.441 231 E N 0.507 120.704 120.200 -0.006 0.000 2.268 231 E HA -0.118 4.232 4.350 0.000 0.000 0.195 231 E C 1.559 178.161 176.600 0.004 0.000 0.995 231 E CA 1.071 57.471 56.400 -0.000 0.000 0.836 231 E CB -0.054 29.644 29.700 -0.004 0.000 0.763 231 E HN 0.233 nan 8.360 nan 0.000 0.491 232 A N 0.861 123.681 122.820 -0.000 0.000 2.275 232 A HA 0.404 4.724 4.320 0.000 0.000 0.212 232 A C 1.877 179.466 177.584 0.009 0.000 1.201 232 A CA 0.477 52.509 52.037 -0.008 0.000 0.843 232 A CB -0.293 18.689 19.000 -0.031 0.000 0.873 232 A HN 0.497 nan 8.150 nan 0.000 0.492 233 G N -1.136 107.690 108.800 0.043 0.000 2.143 233 G HA2 -0.200 3.760 3.960 0.000 0.000 0.248 233 G HA3 -0.200 3.760 3.960 0.000 0.000 0.248 233 G C 0.146 175.147 174.900 0.170 0.000 0.991 233 G CA 0.247 45.412 45.100 0.110 0.000 0.689 233 G HN 0.771 nan 8.290 nan 0.000 0.522 234 V N 1.699 121.669 119.914 0.094 0.000 2.498 234 V HA 0.391 4.511 4.120 0.000 0.000 0.279 234 V C 0.529 176.695 176.094 0.121 0.000 1.048 234 V CA -0.668 61.693 62.300 0.102 0.000 0.967 234 V CB 1.684 33.514 31.823 0.012 0.000 0.988 234 V HN 0.352 nan 8.190 nan 0.000 0.473 235 Q N 3.755 123.656 119.800 0.167 0.000 2.288 235 Q HA 0.387 4.727 4.340 0.000 0.000 0.254 235 Q C -0.485 175.587 176.000 0.121 0.000 0.932 235 Q CA -0.140 55.732 55.803 0.116 0.000 0.902 235 Q CB 1.666 30.447 28.738 0.071 0.000 1.203 235 Q HN 0.586 nan 8.270 nan 0.000 0.415 236 L N 4.035 125.325 121.223 0.111 0.000 2.255 236 L HA 0.258 4.598 4.340 0.000 0.000 0.289 236 L C -0.912 176.187 176.870 0.381 0.000 1.046 236 L CA -0.678 54.253 54.840 0.152 0.000 0.816 236 L CB 0.322 42.322 42.059 -0.097 0.000 1.197 236 L HN 0.606 nan 8.230 nan 0.000 0.427 237 Y N 4.775 125.256 120.300 0.303 0.000 2.313 237 Y HA 0.172 4.722 4.550 0.000 0.000 0.332 237 Y C -0.886 175.194 175.900 0.301 0.000 1.071 237 Y CA -0.316 57.950 58.100 0.276 0.000 1.169 237 Y CB 0.939 39.489 38.460 0.149 0.000 1.192 237 Y HN 0.451 nan 8.280 nan 0.000 0.487 238 Y N 6.776 126.627 120.300 -0.749 0.000 2.434 238 Y HA 0.233 4.783 4.550 0.000 0.000 0.341 238 Y C -0.410 174.966 175.900 -0.874 0.000 0.965 238 Y CA -1.205 56.292 58.100 -1.004 0.000 1.205 238 Y CB 0.341 37.996 38.460 -1.341 0.000 1.121 238 Y HN 0.636 nan 8.280 nan 0.000 0.507 239 D N 4.420 124.320 120.400 -0.832 0.000 2.359 239 D HA 0.098 4.739 4.640 0.000 0.000 0.250 239 D C 0.918 176.444 176.300 -1.290 0.000 1.264 239 D CA 0.242 53.839 54.000 -0.671 0.000 0.911 239 D CB 0.953 41.656 40.800 -0.163 0.000 1.056 239 D HN 0.949 nan 8.370 nan 0.000 0.499 240 G N 2.883 110.839 108.800 -1.407 0.000 3.155 240 G HA2 0.112 4.072 3.960 0.000 0.000 0.213 240 G HA3 0.112 4.072 3.960 0.000 0.000 0.213 240 G C 1.313 175.906 174.900 -0.511 0.000 1.196 240 G CA 0.381 44.914 45.100 -0.946 0.000 0.846 240 G HN 0.563 nan 8.290 nan 0.000 0.516 241 A N 1.170 123.725 122.820 -0.442 0.000 2.019 241 A HA -0.067 4.253 4.320 0.000 0.000 0.219 241 A C 1.849 179.315 177.584 -0.196 0.000 1.164 241 A CA 1.044 52.950 52.037 -0.218 0.000 0.644 241 A CB -0.078 18.839 19.000 -0.139 0.000 0.805 241 A HN 0.317 nan 8.150 nan 0.000 0.449 242 N N 0.286 118.833 118.700 -0.255 0.000 2.320 242 N HA 0.100 4.840 4.740 0.000 0.000 0.237 242 N C 0.916 176.205 175.510 -0.367 0.000 1.129 242 N CA -0.199 52.645 53.050 -0.344 0.000 0.854 242 N CB 0.544 38.884 38.487 -0.245 0.000 1.083 242 N HN 0.307 nan 8.380 nan 0.000 0.504 243 L N 0.546 121.641 121.223 -0.212 0.000 2.265 243 L HA -0.060 4.280 4.340 0.000 0.000 0.215 243 L C 1.495 178.280 176.870 -0.143 0.000 1.117 243 L CA 1.236 56.022 54.840 -0.091 0.000 0.782 243 L CB -0.682 41.368 42.059 -0.015 0.000 0.914 243 L HN 0.118 nan 8.230 nan 0.000 0.441 244 N N 0.442 119.005 118.700 -0.228 0.000 2.205 244 N HA -0.162 4.578 4.740 0.000 0.000 0.186 244 N C 1.807 177.269 175.510 -0.081 0.000 1.015 244 N CA 1.565 54.520 53.050 -0.158 0.000 0.862 244 N CB 0.012 38.432 38.487 -0.111 0.000 0.986 244 N HN 0.405 nan 8.380 nan 0.000 0.429 245 A N 0.273 122.978 122.820 -0.191 0.000 1.969 245 A HA -0.018 4.302 4.320 0.000 0.000 0.218 245 A C 1.826 179.440 177.584 0.049 0.000 1.169 245 A CA 1.415 53.427 52.037 -0.043 0.000 0.635 245 A CB -0.594 18.355 19.000 -0.086 0.000 0.810 245 A HN 0.559 nan 8.150 nan 0.000 0.445 246 I N -4.970 115.651 120.570 0.084 0.000 4.050 246 I HA 0.342 4.512 4.170 0.000 0.000 0.327 246 I C -0.046 176.224 176.117 0.255 0.000 1.473 246 I CA -0.530 60.891 61.300 0.202 0.000 1.124 246 I CB -0.030 38.104 38.000 0.225 0.000 1.129 246 I HN -0.029 nan 8.210 nan 0.000 0.428 247 M N 2.680 122.385 119.600 0.174 0.000 2.286 247 M HA 0.082 4.563 4.480 0.000 0.000 0.365 247 M C 1.509 177.872 176.300 0.105 0.000 1.443 247 M CA 1.806 57.177 55.300 0.118 0.000 0.951 247 M CB -0.157 32.480 32.600 0.061 0.000 1.961 247 M HN 0.633 nan 8.290 nan 0.000 0.468 248 G N 2.479 111.279 108.800 -0.001 0.000 2.284 248 G HA2 -0.270 3.690 3.960 0.000 0.000 0.261 248 G HA3 -0.270 3.690 3.960 0.000 0.000 0.261 248 G C 0.351 175.079 174.900 -0.287 0.000 0.997 248 G CA 0.646 45.639 45.100 -0.179 0.000 0.621 248 G HN 0.880 nan 8.290 nan 0.000 0.534 249 W N 0.560 121.852 121.300 -0.014 0.000 2.640 249 W HA 0.692 5.352 4.660 0.000 0.000 0.271 249 W C 1.294 177.803 176.519 -0.016 0.000 1.218 249 W CA 1.086 58.420 57.345 -0.019 0.000 1.382 249 W CB 0.437 29.885 29.460 -0.020 0.000 1.067 249 W HN 0.784 nan 8.180 nan 0.000 0.590 250 A N 0.266 123.217 122.820 0.220 0.000 2.572 250 A HA 0.812 5.132 4.320 0.000 0.000 0.295 250 A C -0.973 176.664 177.584 0.089 0.000 1.072 250 A CA -0.933 51.191 52.037 0.145 0.000 0.691 250 A CB 1.162 20.277 19.000 0.191 0.000 1.291 250 A HN 0.024 nan 8.150 nan 0.000 0.404 251 R N 2.085 122.610 120.500 0.041 0.000 2.599 251 R HA 0.439 4.779 4.340 0.000 0.000 0.295 251 R C -2.086 174.166 176.300 -0.080 0.000 0.963 251 R CA -1.921 54.159 56.100 -0.033 0.000 0.883 251 R CB 2.113 32.395 30.300 -0.031 0.000 1.171 251 R HN 0.502 nan 8.270 nan 0.000 0.450 252 P HA -0.202 nan 4.420 nan 0.000 0.216 252 P C 1.225 178.518 177.300 -0.012 0.000 1.150 252 P CA 1.590 64.472 63.100 -0.364 0.000 0.837 252 P CB 0.174 31.090 31.700 -1.307 0.000 0.786 253 G N 0.649 109.411 108.800 -0.063 0.000 2.442 253 G HA2 -0.230 3.730 3.960 0.000 0.000 0.219 253 G HA3 -0.230 3.730 3.960 0.000 0.000 0.219 253 G C 1.152 176.062 174.900 0.017 0.000 1.141 253 G CA 0.853 45.953 45.100 0.001 0.000 0.763 253 G HN 0.204 nan 8.290 nan 0.000 0.554 254 D N 0.104 120.511 120.400 0.011 0.000 2.347 254 D HA 0.039 4.679 4.640 0.000 0.000 0.215 254 D C 2.302 178.620 176.300 0.029 0.000 0.976 254 D CA 0.418 54.429 54.000 0.018 0.000 0.884 254 D CB 0.007 40.820 40.800 0.021 0.000 0.915 254 D HN 0.365 nan 8.370 nan 0.000 0.526 255 M N -1.082 118.546 119.600 0.047 0.000 2.502 255 M HA 0.164 4.644 4.480 0.000 0.000 0.243 255 M C 1.225 177.461 176.300 -0.106 0.000 1.130 255 M CA 0.532 55.848 55.300 0.027 0.000 1.055 255 M CB 0.855 33.531 32.600 0.127 0.000 1.457 255 M HN 0.111 nan 8.290 nan 0.000 0.488 256 G N 0.145 108.895 108.800 -0.082 0.000 2.184 256 G HA2 -0.206 3.754 3.960 0.000 0.000 0.206 256 G HA3 -0.206 3.754 3.960 0.000 0.000 0.206 256 G C -0.085 174.718 174.900 -0.163 0.000 0.995 256 G CA -0.759 44.260 45.100 -0.135 0.000 0.651 256 G HN 0.294 nan 8.290 nan 0.000 0.511 257 F N 2.187 122.104 119.950 -0.056 0.000 2.529 257 F HA 0.314 4.841 4.527 0.000 0.000 0.365 257 F C 1.511 177.288 175.800 -0.039 0.000 1.102 257 F CA 0.467 58.434 58.000 -0.054 0.000 1.271 257 F CB 0.702 39.628 39.000 -0.124 0.000 1.120 257 F HN 0.005 nan 8.300 nan 0.000 0.579 258 D N 1.309 121.809 120.400 0.167 0.000 2.216 258 D HA 0.016 4.656 4.640 0.000 0.000 0.208 258 D C 0.148 176.450 176.300 0.003 0.000 0.960 258 D CA 0.985 55.034 54.000 0.081 0.000 0.861 258 D CB 0.677 41.520 40.800 0.072 0.000 0.985 258 D HN 0.235 nan 8.370 nan 0.000 0.493 259 V N 0.796 120.734 119.914 0.039 0.000 2.971 259 V HA 0.543 4.664 4.120 0.000 0.000 0.309 259 V C -1.401 174.573 176.094 -0.201 0.000 1.130 259 V CA -0.710 61.571 62.300 -0.031 0.000 0.964 259 V CB 2.361 34.228 31.823 0.074 0.000 1.029 259 V HN -0.033 nan 8.190 nan 0.000 0.427 260 V N 4.058 123.848 119.914 -0.206 0.000 3.049 260 V HA 0.774 4.894 4.120 0.000 0.000 0.309 260 V C -1.098 174.909 176.094 -0.145 0.000 1.148 260 V CA -0.317 61.810 62.300 -0.289 0.000 0.990 260 V CB 1.867 33.628 31.823 -0.103 0.000 1.039 260 V HN 1.332 nan 8.190 nan 0.000 0.430 261 H N 3.166 122.125 119.070 -0.185 0.000 2.690 261 H HA 0.827 5.383 4.556 0.000 0.000 0.368 261 H C -1.946 173.365 175.328 -0.027 0.000 1.150 261 H CA -1.130 54.897 56.048 -0.036 0.000 1.174 261 H CB 2.356 32.165 29.762 0.079 0.000 1.684 261 H HN 0.748 nan 8.280 nan 0.000 0.538 262 L N 1.829 123.174 121.223 0.204 0.000 2.301 262 L HA 0.365 4.705 4.340 0.000 0.000 0.264 262 L C -0.721 176.296 176.870 0.246 0.000 1.016 262 L CA -1.145 53.791 54.840 0.159 0.000 0.821 262 L CB 1.949 44.114 42.059 0.176 0.000 1.346 262 L HN 0.637 nan 8.230 nan 0.000 0.429 263 N N 1.096 119.871 118.700 0.126 0.000 2.569 263 N HA 0.318 5.059 4.740 0.000 0.000 0.254 263 N C 0.313 175.803 175.510 -0.034 0.000 1.004 263 N CA -0.520 52.490 53.050 -0.066 0.000 0.904 263 N CB 1.590 39.857 38.487 -0.367 0.000 1.165 263 N HN 0.406 nan 8.380 nan 0.000 0.513 264 L N 1.643 122.958 121.223 0.154 0.000 2.141 264 L HA -0.126 4.214 4.340 0.000 0.000 0.209 264 L C 2.198 179.115 176.870 0.079 0.000 1.094 264 L CA 1.479 56.462 54.840 0.238 0.000 0.763 264 L CB -0.776 41.374 42.059 0.151 0.000 0.908 264 L HN 0.719 nan 8.230 nan 0.000 0.437 265 H N -1.986 117.036 119.070 -0.079 0.000 2.556 265 H HA 0.086 4.642 4.556 0.000 0.000 0.268 265 H C 1.341 176.433 175.328 -0.394 0.000 0.996 265 H CA 0.472 56.361 56.048 -0.265 0.000 1.157 265 H CB 0.059 29.640 29.762 -0.302 0.000 1.355 265 H HN 0.363 nan 8.280 nan 0.000 0.597 266 K N 0.283 120.404 120.400 -0.465 0.000 2.401 266 K HA 0.117 4.437 4.320 0.000 0.000 0.230 266 K C 2.018 178.485 176.600 -0.222 0.000 1.183 266 K CA 0.691 56.800 56.287 -0.296 0.000 0.798 266 K CB 0.293 32.616 32.500 -0.295 0.000 1.455 266 K HN -0.007 nan 8.250 nan 0.000 0.430 267 T N 1.224 115.609 114.554 -0.282 0.000 2.821 267 T HA -0.049 4.301 4.350 0.000 0.000 0.267 267 T C 0.917 175.217 174.700 -0.667 0.000 1.046 267 T CA 1.273 63.085 62.100 -0.480 0.000 1.139 267 T CB -0.127 68.323 68.868 -0.696 0.000 0.871 267 T HN 0.042 nan 8.240 nan 0.000 0.454 268 F N 1.770 121.649 119.950 -0.117 0.000 2.819 268 F HA 0.267 4.795 4.527 0.000 0.000 0.294 268 F C 1.496 177.036 175.800 -0.433 0.000 1.166 268 F CA -0.140 57.752 58.000 -0.181 0.000 1.374 268 F CB -0.816 38.192 39.000 0.013 0.000 0.956 268 F HN 0.234 nan 8.300 nan 0.000 0.509 269 T N -3.696 110.639 114.554 -0.366 0.000 7.578 269 T HA -0.255 4.096 4.350 0.000 0.000 0.299 269 T C 0.253 174.866 174.700 -0.146 0.000 2.097 269 T CA 0.510 62.420 62.100 -0.316 0.000 3.248 269 T CB -2.716 65.870 68.868 -0.469 0.000 2.014 269 T HN -0.002 nan 8.240 nan 0.000 1.198 270 V N 4.759 124.623 119.914 -0.084 0.000 2.557 270 V HA 0.271 4.391 4.120 0.000 0.000 0.301 270 V C -1.163 174.861 176.094 -0.117 0.000 1.026 270 V CA -0.682 61.585 62.300 -0.055 0.000 1.137 270 V CB 0.174 31.991 31.823 -0.010 0.000 0.917 270 V HN 0.487 nan 8.190 nan 0.000 0.484 271 P HA -0.025 nan 4.420 nan 0.000 0.264 271 P C 0.125 177.366 177.300 -0.098 0.000 1.183 271 P CA 0.257 63.313 63.100 -0.072 0.000 0.763 271 P CB 0.504 32.177 31.700 -0.045 0.000 0.807 272 H N 2.117 121.148 119.070 -0.064 0.000 2.491 272 H HA 0.051 4.607 4.556 0.000 0.000 0.290 272 H C 1.785 177.072 175.328 -0.068 0.000 1.050 272 H CA 1.631 57.644 56.048 -0.058 0.000 1.309 272 H CB -0.642 29.048 29.762 -0.119 0.000 1.392 272 H HN 0.754 nan 8.280 nan 0.000 0.554 273 G N 0.147 108.965 108.800 0.030 0.000 2.361 273 G HA2 -0.257 3.703 3.960 0.000 0.000 0.294 273 G HA3 -0.257 3.703 3.960 0.000 0.000 0.294 273 G C 1.247 176.149 174.900 0.002 0.000 1.004 273 G CA 0.656 45.755 45.100 -0.001 0.000 0.870 273 G HN 1.024 nan 8.290 nan 0.000 0.510 274 G N -2.167 106.637 108.800 0.006 0.000 2.160 274 G HA2 0.235 4.195 3.960 0.000 0.000 0.251 274 G HA3 0.235 4.195 3.960 0.000 0.000 0.251 274 G C 1.690 176.597 174.900 0.012 0.000 1.008 274 G CA 0.899 46.001 45.100 0.003 0.000 0.724 274 G HN 2.591 nan 8.290 nan 0.000 0.514 275 G N -2.709 106.103 108.800 0.019 0.000 2.901 275 G HA2 0.552 4.512 3.960 0.000 0.000 0.194 275 G HA3 0.552 4.512 3.960 0.000 0.000 0.194 275 G C 1.169 176.057 174.900 -0.020 0.000 1.020 275 G CA 1.098 46.206 45.100 0.014 0.000 0.787 275 G HN 2.523 nan 8.290 nan 0.000 0.477 276 G N -0.397 108.377 108.800 -0.043 0.000 2.320 276 G HA2 0.667 4.627 3.960 0.000 0.000 0.296 276 G HA3 0.667 4.627 3.960 0.000 0.000 0.296 276 G C -3.207 171.640 174.900 -0.088 0.000 1.306 276 G CA 0.280 45.316 45.100 -0.107 0.000 0.836 276 G HN 0.495 nan 8.290 nan 0.000 0.517 277 P HA 0.627 nan 4.420 nan 0.000 0.279 277 P C 0.200 177.342 177.300 -0.264 0.000 1.276 277 P CA 0.214 63.217 63.100 -0.162 0.000 0.801 277 P CB 2.061 33.695 31.700 -0.110 0.000 1.127 278 G N -1.023 107.552 108.800 -0.375 0.000 3.183 278 G HA2 0.559 4.519 3.960 0.000 0.000 0.247 278 G HA3 0.559 4.519 3.960 0.000 0.000 0.247 278 G C -1.361 173.410 174.900 -0.215 0.000 1.211 278 G CA -0.565 44.192 45.100 -0.571 0.000 0.835 278 G HN 0.649 nan 8.290 nan 0.000 0.604 279 S N -1.783 113.902 115.700 -0.024 0.000 2.563 279 S HA 0.557 5.027 4.470 0.000 0.000 0.279 279 S C -0.573 174.136 174.600 0.181 0.000 1.155 279 S CA 0.225 58.471 58.200 0.076 0.000 0.928 279 S CB 1.155 64.388 63.200 0.055 0.000 1.107 279 S HN 1.605 nan 8.310 nan 0.000 0.462 280 G N 4.455 113.332 108.800 0.128 0.000 4.782 280 G HA2 0.521 4.481 3.960 0.000 0.000 0.327 280 G HA3 0.521 4.481 3.960 0.000 0.000 0.327 280 G C -3.105 171.855 174.900 0.099 0.000 1.466 280 G CA -1.429 43.754 45.100 0.138 0.000 1.017 280 G HN 0.489 nan 8.290 nan 0.000 0.543 281 P HA 0.144 nan 4.420 nan 0.000 0.266 281 P C -0.159 177.180 177.300 0.066 0.000 1.193 281 P CA 0.037 63.160 63.100 0.037 0.000 0.770 281 P CB 1.486 33.180 31.700 -0.009 0.000 0.836 282 V N 3.160 123.096 119.914 0.037 0.000 2.443 282 V HA 0.601 4.721 4.120 0.000 0.000 0.293 282 V C 0.621 176.720 176.094 0.007 0.000 1.021 282 V CA -0.346 61.986 62.300 0.052 0.000 0.848 282 V CB 1.625 33.490 31.823 0.070 0.000 0.998 282 V HN 0.705 nan 8.190 nan 0.000 0.424 283 G N 3.184 111.978 108.800 -0.010 0.000 2.417 283 G HA2 0.791 4.751 3.960 0.000 0.000 0.334 283 G HA3 0.791 4.751 3.960 0.000 0.000 0.334 283 G C -0.789 174.087 174.900 -0.041 0.000 1.150 283 G CA -0.485 44.593 45.100 -0.037 0.000 0.923 283 G HN 1.126 nan 8.290 nan 0.000 0.485 284 V N -1.889 117.994 119.914 -0.052 0.000 3.147 284 V HA 0.670 4.790 4.120 0.000 0.000 0.306 284 V C -0.645 175.397 176.094 -0.086 0.000 1.209 284 V CA -1.574 60.681 62.300 -0.075 0.000 1.023 284 V CB 1.957 33.729 31.823 -0.086 0.000 1.059 284 V HN 0.593 nan 8.190 nan 0.000 0.435 285 K N 1.215 121.543 120.400 -0.120 0.000 2.180 285 K HA 0.557 4.877 4.320 0.000 0.000 0.251 285 K C 1.569 178.116 176.600 -0.089 0.000 1.014 285 K CA 0.362 56.612 56.287 -0.060 0.000 0.913 285 K CB 1.359 33.887 32.500 0.047 0.000 1.008 285 K HN 1.071 nan 8.250 nan 0.000 0.490 286 A N 1.883 124.718 122.820 0.024 0.000 1.903 286 A HA -0.241 4.079 4.320 0.000 0.000 0.219 286 A C 1.763 179.369 177.584 0.038 0.000 1.191 286 A CA 2.166 54.222 52.037 0.033 0.000 0.638 286 A CB -1.057 17.984 19.000 0.069 0.000 0.823 286 A HN 0.876 nan 8.150 nan 0.000 0.451 287 H N -0.875 118.200 119.070 0.008 0.000 2.543 287 H HA 0.070 4.626 4.556 0.000 0.000 0.286 287 H C 1.366 176.744 175.328 0.082 0.000 1.037 287 H CA 1.391 57.472 56.048 0.054 0.000 1.250 287 H CB -0.473 29.331 29.762 0.068 0.000 1.373 287 H HN 0.497 nan 8.280 nan 0.000 0.580 288 L N -0.152 120.869 121.223 -0.337 0.000 2.731 288 L HA 0.323 4.663 4.340 0.000 0.000 0.240 288 L C 2.692 179.543 176.870 -0.033 0.000 1.120 288 L CA 0.401 55.168 54.840 -0.122 0.000 0.913 288 L CB 0.014 41.879 42.059 -0.324 0.000 1.213 288 L HN 0.228 nan 8.230 nan 0.000 0.515 289 A N 1.951 124.709 122.820 -0.104 0.000 1.917 289 A HA -0.142 4.178 4.320 0.000 0.000 0.219 289 A C -0.022 177.473 177.584 -0.147 0.000 1.182 289 A CA 1.858 53.839 52.037 -0.094 0.000 0.633 289 A CB -1.712 17.245 19.000 -0.073 0.000 0.819 289 A HN 0.288 nan 8.150 nan 0.000 0.448 290 P HA -0.152 nan 4.420 nan 0.000 0.222 290 P C 0.400 177.447 177.300 -0.422 0.000 1.147 290 P CA 1.091 63.947 63.100 -0.407 0.000 0.790 290 P CB -0.277 31.088 31.700 -0.558 0.000 0.780 291 Y N -0.713 119.603 120.300 0.026 0.000 2.466 291 Y HA 0.215 4.765 4.550 0.000 0.000 0.272 291 Y C 1.618 177.524 175.900 0.011 0.000 1.169 291 Y CA -0.648 57.470 58.100 0.030 0.000 1.285 291 Y CB -0.994 37.496 38.460 0.049 0.000 1.078 291 Y HN -0.176 nan 8.280 nan 0.000 0.523 292 L N 4.077 125.341 121.223 0.068 0.000 2.506 292 L HA 0.023 4.363 4.340 0.000 0.000 0.281 292 L C -1.805 175.077 176.870 0.020 0.000 1.228 292 L CA -1.614 53.245 54.840 0.033 0.000 0.850 292 L CB 0.174 42.226 42.059 -0.012 0.000 1.110 292 L HN -0.037 nan 8.230 nan 0.000 0.496 293 P HA 0.010 nan 4.420 nan 0.000 0.272 293 P C -0.662 176.613 177.300 -0.041 0.000 1.230 293 P CA -0.158 62.940 63.100 -0.004 0.000 0.788 293 P CB 1.394 33.081 31.700 -0.021 0.000 0.949 294 V N 2.912 122.796 119.914 -0.049 0.000 2.617 294 V HA 0.491 4.611 4.120 0.000 0.000 0.298 294 V C -2.140 173.827 176.094 -0.212 0.000 1.048 294 V CA -2.473 59.725 62.300 -0.170 0.000 0.964 294 V CB 1.506 33.261 31.823 -0.113 0.000 1.004 294 V HN 0.600 nan 8.190 nan 0.000 0.466 295 P HA 0.444 nan 4.420 nan 0.000 0.285 295 P C -1.415 175.700 177.300 -0.308 0.000 1.280 295 P CA -0.693 61.995 63.100 -0.686 0.000 0.862 295 P CB 1.919 32.842 31.700 -1.296 0.000 1.153 296 L N 0.383 121.448 121.223 -0.262 0.000 2.334 296 L HA 0.481 4.821 4.340 0.000 0.000 0.272 296 L C -0.018 176.748 176.870 -0.173 0.000 1.020 296 L CA -1.386 53.360 54.840 -0.157 0.000 0.812 296 L CB 1.938 43.929 42.059 -0.113 0.000 1.264 296 L HN 0.068 nan 8.230 nan 0.000 0.439 297 V N 1.872 121.723 119.914 -0.104 0.000 2.364 297 V HA 0.303 4.423 4.120 0.000 0.000 0.272 297 V C -0.060 176.025 176.094 -0.016 0.000 1.036 297 V CA -0.592 61.660 62.300 -0.079 0.000 0.880 297 V CB 0.885 32.722 31.823 0.023 0.000 0.991 297 V HN 0.618 nan 8.190 nan 0.000 0.460 298 E N 3.565 123.570 120.200 -0.324 0.000 2.263 298 E HA 0.507 4.857 4.350 0.000 0.000 0.264 298 E C -0.607 175.720 176.600 -0.454 0.000 0.923 298 E CA -0.988 55.195 56.400 -0.362 0.000 0.802 298 E CB 2.652 31.970 29.700 -0.637 0.000 1.228 298 E HN 0.500 nan 8.360 nan 0.000 0.417 299 R N 0.640 120.910 120.500 -0.383 0.000 2.265 299 R HA 0.538 4.878 4.340 0.000 0.000 0.328 299 R C -0.061 176.072 176.300 -0.279 0.000 0.969 299 R CA -0.252 55.458 56.100 -0.650 0.000 0.832 299 R CB 0.682 30.266 30.300 -1.194 0.000 1.139 299 R HN 0.597 nan 8.270 nan 0.000 0.457 300 G N 1.409 110.132 108.800 -0.127 0.000 2.705 300 G HA2 0.122 4.082 3.960 0.000 0.000 0.299 300 G HA3 0.122 4.082 3.960 0.000 0.000 0.299 300 G C 0.294 175.080 174.900 -0.189 0.000 1.315 300 G CA -0.482 44.611 45.100 -0.012 0.000 1.045 300 G HN 0.690 nan 8.290 nan 0.000 0.517 301 E N -0.225 119.889 120.200 -0.143 0.000 2.285 301 E HA -0.059 4.291 4.350 0.000 0.000 0.194 301 E C 1.460 177.972 176.600 -0.147 0.000 0.997 301 E CA 0.905 57.217 56.400 -0.147 0.000 0.845 301 E CB 0.007 29.645 29.700 -0.104 0.000 0.782 301 E HN 0.520 nan 8.360 nan 0.000 0.491 302 E N 1.049 121.165 120.200 -0.141 0.000 2.299 302 E HA 0.232 4.582 4.350 0.000 0.000 0.193 302 E C 0.972 177.498 176.600 -0.124 0.000 0.998 302 E CA 0.786 57.116 56.400 -0.116 0.000 0.851 302 E CB 0.359 29.993 29.700 -0.110 0.000 0.795 302 E HN 0.383 nan 8.360 nan 0.000 0.492 303 G N -0.863 107.821 108.800 -0.193 0.000 2.291 303 G HA2 0.077 4.037 3.960 0.000 0.000 0.249 303 G HA3 0.077 4.037 3.960 0.000 0.000 0.249 303 G C -1.378 173.303 174.900 -0.364 0.000 1.340 303 G CA -1.052 43.877 45.100 -0.286 0.000 1.017 303 G HN 0.005 nan 8.290 nan 0.000 0.470 304 F N 1.057 120.995 119.950 -0.020 0.000 2.377 304 F HA 0.794 5.321 4.527 0.000 0.000 0.328 304 F C 0.501 176.365 175.800 0.106 0.000 1.094 304 F CA 0.107 58.082 58.000 -0.042 0.000 1.093 304 F CB 1.552 40.489 39.000 -0.106 0.000 1.214 304 F HN 0.724 nan 8.300 nan 0.000 0.518 305 Y N -0.482 119.872 120.300 0.089 0.000 2.656 305 Y HA 0.620 5.170 4.550 0.000 0.000 0.334 305 Y C -2.194 173.718 175.900 0.021 0.000 1.179 305 Y CA -1.953 56.169 58.100 0.036 0.000 1.050 305 Y CB 0.548 39.014 38.460 0.012 0.000 1.308 305 Y HN 0.246 nan 8.280 nan 0.000 0.456 306 L N 3.066 124.349 121.223 0.100 0.000 2.265 306 L HA 0.306 4.646 4.340 0.000 0.000 0.288 306 L C -0.491 176.477 176.870 0.164 0.000 1.058 306 L CA 0.009 54.835 54.840 -0.024 0.000 0.809 306 L CB 0.685 42.729 42.059 -0.024 0.000 1.179 306 L HN 0.768 nan 8.230 nan 0.000 0.429 307 D N 2.542 122.913 120.400 -0.049 0.000 2.359 307 D HA 0.226 4.866 4.640 0.000 0.000 0.230 307 D C 0.298 176.576 176.300 -0.038 0.000 1.118 307 D CA -0.155 53.906 54.000 0.101 0.000 0.844 307 D CB 0.668 41.485 40.800 0.028 0.000 1.059 307 D HN 0.270 nan 8.370 nan 0.000 0.493 308 F N 0.750 120.762 119.950 0.104 0.000 2.704 308 F HA 0.133 4.660 4.527 0.000 0.000 0.304 308 F C 1.334 177.175 175.800 0.068 0.000 1.094 308 F CA -0.387 57.663 58.000 0.083 0.000 1.275 308 F CB 0.443 39.494 39.000 0.086 0.000 1.073 308 F HN 0.295 nan 8.300 nan 0.000 0.586 309 D N 2.301 122.836 120.400 0.225 0.000 2.545 309 D HA 0.085 4.725 4.640 0.000 0.000 0.227 309 D C -0.245 176.110 176.300 0.091 0.000 1.150 309 D CA 0.284 54.370 54.000 0.143 0.000 1.046 309 D CB -0.159 40.713 40.800 0.120 0.000 1.098 309 D HN 0.211 nan 8.370 nan 0.000 0.502 310 R N 3.196 123.744 120.500 0.080 0.000 2.680 310 R HA 0.179 4.519 4.340 0.000 0.000 0.278 310 R C -1.563 174.762 176.300 0.042 0.000 1.582 310 R CA -1.113 55.009 56.100 0.038 0.000 1.177 310 R CB 1.861 32.168 30.300 0.012 0.000 1.232 310 R HN 0.132 nan 8.270 nan 0.000 0.528 311 P HA -0.202 nan 4.420 nan 0.000 0.217 311 P C 0.190 177.522 177.300 0.052 0.000 1.148 311 P CA 1.340 64.466 63.100 0.044 0.000 0.828 311 P CB 0.417 32.137 31.700 0.034 0.000 0.783 312 K N -0.197 120.221 120.400 0.030 0.000 2.387 312 K HA 0.152 4.472 4.320 0.000 0.000 0.198 312 K C 0.985 177.669 176.600 0.140 0.000 1.022 312 K CA -0.214 56.122 56.287 0.082 0.000 1.128 312 K CB 0.176 32.662 32.500 -0.024 0.000 0.853 312 K HN 0.010 nan 8.250 nan 0.000 0.523 313 S N 1.340 117.091 115.700 0.084 0.000 2.563 313 S HA 0.006 4.476 4.470 0.000 0.000 0.284 313 S C 1.375 176.050 174.600 0.125 0.000 1.331 313 S CA -0.477 57.779 58.200 0.095 0.000 1.047 313 S CB 0.361 63.597 63.200 0.060 0.000 0.859 313 S HN 0.370 nan 8.310 nan 0.000 0.514 314 I N 1.947 122.590 120.570 0.122 0.000 3.001 314 I HA 0.334 4.504 4.170 0.000 0.000 0.268 314 I C 1.218 177.376 176.117 0.067 0.000 1.267 314 I CA 0.495 61.852 61.300 0.095 0.000 1.472 314 I CB -1.094 36.952 38.000 0.076 0.000 1.089 314 I HN 0.854 nan 8.210 nan 0.000 0.468 315 G N 1.360 110.200 108.800 0.066 0.000 2.460 315 G HA2 -0.097 3.863 3.960 0.000 0.000 0.207 315 G HA3 -0.097 3.863 3.960 0.000 0.000 0.207 315 G C -0.557 174.376 174.900 0.055 0.000 1.170 315 G CA -0.521 44.619 45.100 0.066 0.000 1.151 315 G HN 0.348 nan 8.290 nan 0.000 0.575 316 R N -0.119 120.414 120.500 0.055 0.000 2.637 316 R HA 0.565 4.905 4.340 0.000 0.000 0.291 316 R C 1.116 177.433 176.300 0.028 0.000 0.963 316 R CA -0.022 56.106 56.100 0.047 0.000 0.901 316 R CB 1.900 32.241 30.300 0.068 0.000 1.160 316 R HN 0.988 nan 8.270 nan 0.000 0.457 317 V N -0.383 119.537 119.914 0.010 0.000 3.643 317 V HA 0.349 4.469 4.120 0.000 0.000 0.280 317 V C -0.110 176.079 176.094 0.157 0.000 1.351 317 V CA 0.086 62.397 62.300 0.018 0.000 1.073 317 V CB -0.412 31.285 31.823 -0.211 0.000 0.863 317 V HN 0.789 nan 8.190 nan 0.000 0.436 318 R N -1.590 118.964 120.500 0.091 0.000 2.774 318 R HA 0.559 4.899 4.340 0.000 0.000 0.279 318 R C -0.843 175.414 176.300 -0.072 0.000 1.022 318 R CA -0.001 56.133 56.100 0.057 0.000 0.855 318 R CB 0.189 30.587 30.300 0.164 0.000 1.279 318 R HN -0.058 nan 8.270 nan 0.000 0.485 319 S N 1.138 116.702 115.700 -0.227 0.000 2.584 319 S HA 0.529 4.999 4.470 0.000 0.000 0.270 319 S C -0.137 174.143 174.600 -0.533 0.000 1.346 319 S CA 0.356 58.214 58.200 -0.569 0.000 1.018 319 S CB -0.381 62.181 63.200 -1.064 0.000 0.899 319 S HN 0.425 nan 8.310 nan 0.000 0.542 320 F N -0.775 119.056 119.950 -0.198 0.000 2.183 320 F HA -0.312 4.215 4.527 0.000 0.000 0.318 320 F C 0.805 176.318 175.800 -0.479 0.000 0.302 320 F CA 1.022 58.655 58.000 -0.611 0.000 0.912 320 F CB -1.435 37.144 39.000 -0.702 0.000 4.134 320 F HN 0.683 nan 8.300 nan 0.000 0.138 321 Y N 0.614 121.072 120.300 0.263 0.000 2.500 321 Y HA 0.595 5.145 4.550 0.000 0.000 0.246 321 Y C 0.966 176.924 175.900 0.096 0.000 1.146 321 Y CA -0.252 57.925 58.100 0.129 0.000 1.230 321 Y CB 0.522 39.037 38.460 0.092 0.000 1.214 321 Y HN 1.005 nan 8.280 nan 0.000 0.526 322 G N 0.306 109.212 108.800 0.176 0.000 2.347 322 G HA2 -0.134 3.826 3.960 0.000 0.000 0.477 322 G HA3 -0.134 3.826 3.960 0.000 0.000 0.477 322 G C -1.312 173.668 174.900 0.133 0.000 1.349 322 G CA -1.282 43.900 45.100 0.138 0.000 1.000 322 G HN -0.029 nan 8.290 nan 0.000 0.605 323 N N 0.836 119.587 118.700 0.086 0.000 3.050 323 N HA 0.185 4.925 4.740 0.000 0.000 0.289 323 N C 1.207 176.747 175.510 0.050 0.000 1.209 323 N CA -0.287 52.798 53.050 0.058 0.000 1.154 323 N CB 0.026 38.516 38.487 0.006 0.000 1.444 323 N HN 0.491 nan 8.380 nan 0.000 0.529 324 F N 1.672 121.598 119.950 -0.039 0.000 2.063 324 F HA -0.287 4.240 4.527 0.000 0.000 0.298 324 F C 1.623 177.351 175.800 -0.120 0.000 1.105 324 F CA 1.490 59.443 58.000 -0.080 0.000 1.215 324 F CB 0.079 39.036 39.000 -0.071 0.000 0.972 324 F HN 0.239 nan 8.300 nan 0.000 0.483 325 L N 0.174 121.297 121.223 -0.167 0.000 2.127 325 L HA -0.158 4.182 4.340 0.000 0.000 0.211 325 L C 2.670 179.381 176.870 -0.264 0.000 1.089 325 L CA 1.781 56.474 54.840 -0.246 0.000 0.757 325 L CB -2.088 39.941 42.059 -0.050 0.000 0.899 325 L HN 0.302 nan 8.230 nan 0.000 0.434 326 A N -0.965 121.741 122.820 -0.189 0.000 1.929 326 A HA -0.092 4.229 4.320 0.000 0.000 0.216 326 A C 2.296 179.759 177.584 -0.201 0.000 1.176 326 A CA 1.003 52.953 52.037 -0.146 0.000 0.628 326 A CB -0.502 18.448 19.000 -0.083 0.000 0.816 326 A HN 0.375 nan 8.150 nan 0.000 0.444 327 L N -0.406 120.648 121.223 -0.282 0.000 2.083 327 L HA -0.165 4.175 4.340 0.000 0.000 0.209 327 L C 2.482 179.117 176.870 -0.391 0.000 1.083 327 L CA 1.018 55.673 54.840 -0.307 0.000 0.752 327 L CB -0.757 41.107 42.059 -0.325 0.000 0.899 327 L HN 0.227 nan 8.230 nan 0.000 0.433 328 V N -0.160 119.370 119.914 -0.640 0.000 2.287 328 V HA -0.267 3.853 4.120 0.000 0.000 0.248 328 V C 2.763 178.691 176.094 -0.277 0.000 1.053 328 V CA 1.611 63.543 62.300 -0.613 0.000 1.027 328 V CB -0.648 30.721 31.823 -0.756 0.000 0.646 328 V HN 0.439 nan 8.190 nan 0.000 0.447 329 R N 0.598 120.943 120.500 -0.257 0.000 2.094 329 R HA -0.167 4.173 4.340 0.000 0.000 0.239 329 R C 2.420 178.534 176.300 -0.309 0.000 1.137 329 R CA 1.825 57.755 56.100 -0.284 0.000 0.943 329 R CB -1.347 28.869 30.300 -0.140 0.000 0.850 329 R HN 0.540 nan 8.270 nan 0.000 0.433 330 A N 0.200 122.945 122.820 -0.126 0.000 1.933 330 A HA -0.186 4.134 4.320 0.000 0.000 0.218 330 A C 2.090 179.702 177.584 0.047 0.000 1.175 330 A CA 1.277 53.306 52.037 -0.014 0.000 0.628 330 A CB -0.858 18.083 19.000 -0.098 0.000 0.814 330 A HN 0.594 nan 8.150 nan 0.000 0.444 331 W N 0.569 121.767 121.300 -0.171 0.000 2.355 331 W HA -0.106 4.554 4.660 0.000 0.000 0.309 331 W C 2.429 178.910 176.519 -0.065 0.000 1.206 331 W CA 2.220 59.516 57.345 -0.081 0.000 1.284 331 W CB -0.134 29.240 29.460 -0.143 0.000 1.145 331 W HN 0.341 nan 8.180 nan 0.000 0.502 332 A N -0.479 122.513 122.820 0.286 0.000 1.908 332 A HA -0.277 4.043 4.320 0.000 0.000 0.218 332 A C 1.838 179.431 177.584 0.016 0.000 1.181 332 A CA 1.787 53.912 52.037 0.146 0.000 0.627 332 A CB -1.633 17.383 19.000 0.026 0.000 0.818 332 A HN 0.584 nan 8.150 nan 0.000 0.445 333 Y N 0.590 120.785 120.300 -0.174 0.000 2.097 333 Y HA -0.202 4.348 4.550 0.000 0.000 0.282 333 Y C 2.040 177.928 175.900 -0.020 0.000 1.152 333 Y CA 1.700 59.836 58.100 0.060 0.000 1.136 333 Y CB -0.449 38.107 38.460 0.160 0.000 0.975 333 Y HN 0.276 nan 8.280 nan 0.000 0.498 334 I N -0.202 120.275 120.570 -0.154 0.000 2.286 334 I HA -0.296 3.874 4.170 0.000 0.000 0.248 334 I C 2.226 178.042 176.117 -0.500 0.000 1.115 334 I CA 1.122 62.205 61.300 -0.362 0.000 1.392 334 I CB -0.362 37.448 38.000 -0.315 0.000 1.065 334 I HN 0.118 nan 8.210 nan 0.000 0.418 335 R N 0.249 120.404 120.500 -0.575 0.000 2.189 335 R HA -0.024 4.316 4.340 0.000 0.000 0.218 335 R C 2.104 178.200 176.300 -0.340 0.000 1.074 335 R CA 1.020 56.755 56.100 -0.609 0.000 0.991 335 R CB -0.969 28.768 30.300 -0.939 0.000 0.883 335 R HN 0.361 nan 8.270 nan 0.000 0.457 336 T N 1.121 115.536 114.554 -0.231 0.000 2.814 336 T HA 0.000 4.350 4.350 0.000 0.000 0.254 336 T C 1.803 176.404 174.700 -0.165 0.000 1.037 336 T CA 0.609 62.637 62.100 -0.119 0.000 1.143 336 T CB -0.047 68.828 68.868 0.012 0.000 0.866 336 T HN -0.017 nan 8.240 nan 0.000 0.431 337 L N 0.670 121.738 121.223 -0.257 0.000 2.109 337 L HA 0.286 4.626 4.340 0.000 0.000 0.207 337 L C 1.623 178.347 176.870 -0.242 0.000 1.086 337 L CA 1.207 55.891 54.840 -0.260 0.000 0.760 337 L CB -1.299 40.521 42.059 -0.398 0.000 0.910 337 L HN 0.554 nan 8.230 nan 0.000 0.437 338 G N -1.056 107.566 108.800 -0.296 0.000 2.796 338 G HA2 -0.314 3.647 3.960 0.000 0.000 0.226 338 G HA3 -0.314 3.647 3.960 0.000 0.000 0.226 338 G C 0.458 175.211 174.900 -0.246 0.000 1.381 338 G CA -0.011 44.923 45.100 -0.277 0.000 0.867 338 G HN 0.246 nan 8.290 nan 0.000 0.552 339 L N -0.137 120.952 121.223 -0.224 0.000 2.046 339 L HA 0.067 4.408 4.340 0.000 0.000 0.208 339 L C 2.683 179.429 176.870 -0.207 0.000 1.077 339 L CA 3.062 57.777 54.840 -0.209 0.000 0.747 339 L CB -0.652 41.288 42.059 -0.199 0.000 0.896 339 L HN 0.672 nan 8.230 nan 0.000 0.432 340 E N -0.026 120.064 120.200 -0.183 0.000 2.110 340 E HA -0.120 4.231 4.350 0.000 0.000 0.193 340 E C 2.129 178.655 176.600 -0.124 0.000 0.988 340 E CA 1.144 57.448 56.400 -0.159 0.000 0.804 340 E CB -0.754 28.872 29.700 -0.124 0.000 0.745 340 E HN 0.645 nan 8.360 nan 0.000 0.458 341 G N 1.183 109.904 108.800 -0.132 0.000 2.404 341 G HA2 -0.200 3.760 3.960 0.000 0.000 0.215 341 G HA3 -0.200 3.760 3.960 0.000 0.000 0.215 341 G C 1.758 176.597 174.900 -0.101 0.000 1.174 341 G CA 0.500 45.532 45.100 -0.114 0.000 0.780 341 G HN 0.178 nan 8.290 nan 0.000 0.537 342 L N -0.061 121.077 121.223 -0.142 0.000 2.093 342 L HA -0.035 4.305 4.340 0.000 0.000 0.208 342 L C 2.959 179.824 176.870 -0.009 0.000 1.085 342 L CA 1.183 55.969 54.840 -0.091 0.000 0.755 342 L CB -0.298 41.699 42.059 -0.104 0.000 0.904 342 L HN 0.163 nan 8.230 nan 0.000 0.435 343 K N 0.264 120.615 120.400 -0.082 0.000 2.026 343 K HA -0.225 4.095 4.320 0.000 0.000 0.208 343 K C 2.191 178.971 176.600 0.299 0.000 1.048 343 K CA 1.353 57.604 56.287 -0.060 0.000 0.929 343 K CB -0.128 32.056 32.500 -0.526 0.000 0.713 343 K HN 0.155 nan 8.250 nan 0.000 0.439 344 K N 0.883 121.366 120.400 0.139 0.000 2.097 344 K HA -0.141 4.179 4.320 0.000 0.000 0.206 344 K C 2.076 178.770 176.600 0.156 0.000 1.049 344 K CA 1.216 57.601 56.287 0.164 0.000 0.933 344 K CB -0.071 32.473 32.500 0.073 0.000 0.717 344 K HN 0.130 nan 8.250 nan 0.000 0.442 345 A N 1.045 123.939 122.820 0.124 0.000 1.877 345 A HA -0.102 4.219 4.320 0.000 0.000 0.216 345 A C 2.327 179.996 177.584 0.141 0.000 1.186 345 A CA 1.850 53.959 52.037 0.121 0.000 0.620 345 A CB -0.805 18.263 19.000 0.113 0.000 0.822 345 A HN 0.477 nan 8.150 nan 0.000 0.443 346 A N -0.135 122.802 122.820 0.196 0.000 1.877 346 A HA 0.172 4.492 4.320 0.000 0.000 0.216 346 A C 2.537 180.189 177.584 0.113 0.000 1.186 346 A CA 2.156 54.307 52.037 0.190 0.000 0.620 346 A CB -1.117 18.084 19.000 0.335 0.000 0.822 346 A HN 1.070 nan 8.150 nan 0.000 0.443 347 A N -0.215 122.700 122.820 0.158 0.000 1.883 347 A HA -0.087 4.233 4.320 0.000 0.000 0.217 347 A C 2.162 179.750 177.584 0.007 0.000 1.186 347 A CA 1.615 53.637 52.037 -0.024 0.000 0.624 347 A CB -0.653 18.393 19.000 0.076 0.000 0.822 347 A HN 0.475 nan 8.150 nan 0.000 0.444 348 L N -1.051 120.209 121.223 0.061 0.000 2.217 348 L HA -0.130 4.210 4.340 0.000 0.000 0.211 348 L C 3.034 179.940 176.870 0.060 0.000 1.107 348 L CA 0.787 55.654 54.840 0.046 0.000 0.783 348 L CB -0.557 41.532 42.059 0.050 0.000 0.919 348 L HN 0.469 nan 8.230 nan 0.000 0.442 349 A N -0.157 122.712 122.820 0.081 0.000 1.898 349 A HA -0.125 4.195 4.320 0.000 0.000 0.216 349 A C 2.316 179.967 177.584 0.111 0.000 1.181 349 A CA 1.545 53.645 52.037 0.105 0.000 0.620 349 A CB -0.644 18.428 19.000 0.120 0.000 0.819 349 A HN 0.179 nan 8.150 nan 0.000 0.442 350 V N -0.329 119.634 119.914 0.080 0.000 2.358 350 V HA -0.194 3.926 4.120 0.000 0.000 0.246 350 V C 2.472 178.602 176.094 0.060 0.000 1.047 350 V CA 1.812 64.153 62.300 0.069 0.000 1.035 350 V CB -0.742 31.075 31.823 -0.010 0.000 0.658 350 V HN 0.574 nan 8.190 nan 0.000 0.452 351 L N 0.910 122.152 121.223 0.031 0.000 2.042 351 L HA -0.157 4.183 4.340 0.000 0.000 0.210 351 L C 2.151 179.077 176.870 0.092 0.000 1.076 351 L CA 1.996 56.857 54.840 0.035 0.000 0.749 351 L CB -1.019 41.038 42.059 -0.005 0.000 0.893 351 L HN 0.297 nan 8.230 nan 0.000 0.432 352 N N 0.047 118.806 118.700 0.097 0.000 2.120 352 N HA -0.129 4.611 4.740 0.000 0.000 0.188 352 N C 1.822 177.463 175.510 0.219 0.000 1.024 352 N CA 1.557 54.695 53.050 0.148 0.000 0.852 352 N CB -0.506 38.052 38.487 0.119 0.000 1.003 352 N HN 0.540 nan 8.380 nan 0.000 0.424 353 A N 1.293 124.235 122.820 0.203 0.000 1.858 353 A HA -0.092 4.228 4.320 0.000 0.000 0.216 353 A C 2.238 179.958 177.584 0.226 0.000 1.190 353 A CA 1.201 53.415 52.037 0.296 0.000 0.617 353 A CB -0.408 18.743 19.000 0.251 0.000 0.827 353 A HN 0.211 nan 8.150 nan 0.000 0.443 354 R N -2.321 118.248 120.500 0.116 0.000 2.096 354 R HA -0.132 4.208 4.340 0.000 0.000 0.235 354 R C 2.160 178.456 176.300 -0.007 0.000 1.127 354 R CA 1.598 57.698 56.100 0.000 0.000 0.968 354 R CB -0.511 29.801 30.300 0.019 0.000 0.861 354 R HN 0.684 nan 8.270 nan 0.000 0.440 355 Y N 1.445 121.727 120.300 -0.031 0.000 2.114 355 Y HA -0.238 4.312 4.550 0.000 0.000 0.284 355 Y C 2.084 177.965 175.900 -0.032 0.000 1.143 355 Y CA 1.431 59.514 58.100 -0.030 0.000 1.135 355 Y CB -0.464 37.994 38.460 -0.003 0.000 0.980 355 Y HN -0.027 nan 8.280 nan 0.000 0.499 356 L N 1.201 122.467 121.223 0.072 0.000 2.127 356 L HA -0.180 4.160 4.340 0.000 0.000 0.211 356 L C 2.346 179.136 176.870 -0.133 0.000 1.089 356 L CA 2.027 56.896 54.840 0.048 0.000 0.757 356 L CB -0.979 41.268 42.059 0.314 0.000 0.899 356 L HN 0.290 nan 8.230 nan 0.000 0.434 357 K N -0.923 119.204 120.400 -0.454 0.000 2.057 357 K HA -0.170 4.150 4.320 0.000 0.000 0.206 357 K C 1.914 178.233 176.600 -0.467 0.000 1.050 357 K CA 1.303 57.002 56.287 -0.979 0.000 0.935 357 K CB 0.009 31.721 32.500 -1.313 0.000 0.715 357 K HN 0.282 nan 8.250 nan 0.000 0.439 358 E N 0.994 120.984 120.200 -0.351 0.000 2.077 358 E HA -0.178 4.172 4.350 0.000 0.000 0.193 358 E C 2.083 178.531 176.600 -0.254 0.000 0.989 358 E CA 0.986 57.226 56.400 -0.268 0.000 0.800 358 E CB -0.194 29.358 29.700 -0.248 0.000 0.746 358 E HN 0.384 nan 8.360 nan 0.000 0.452 359 L N 0.235 121.269 121.223 -0.315 0.000 2.046 359 L HA -0.146 4.194 4.340 0.000 0.000 0.208 359 L C 2.556 179.347 176.870 -0.131 0.000 1.077 359 L CA 0.820 55.515 54.840 -0.242 0.000 0.747 359 L CB -0.440 41.458 42.059 -0.269 0.000 0.896 359 L HN 0.106 nan 8.230 nan 0.000 0.432 360 L N -0.457 120.698 121.223 -0.113 0.000 2.109 360 L HA -0.166 4.174 4.340 0.000 0.000 0.207 360 L C 2.552 179.460 176.870 0.062 0.000 1.086 360 L CA 1.184 55.998 54.840 -0.043 0.000 0.760 360 L CB -0.415 41.595 42.059 -0.082 0.000 0.910 360 L HN 0.206 nan 8.230 nan 0.000 0.437 361 K N 0.132 120.516 120.400 -0.027 0.000 2.097 361 K HA -0.222 4.098 4.320 0.000 0.000 0.205 361 K C 2.003 178.591 176.600 -0.020 0.000 1.050 361 K CA 1.280 57.559 56.287 -0.014 0.000 0.938 361 K CB -0.078 32.378 32.500 -0.072 0.000 0.718 361 K HN 0.262 nan 8.250 nan 0.000 0.442 362 E N 1.007 121.178 120.200 -0.048 0.000 2.153 362 E HA -0.179 4.171 4.350 0.000 0.000 0.194 362 E C 1.256 177.839 176.600 -0.029 0.000 0.988 362 E CA 1.004 57.374 56.400 -0.050 0.000 0.811 362 E CB 0.303 29.959 29.700 -0.074 0.000 0.746 362 E HN 0.011 nan 8.360 nan 0.000 0.466 363 K N -0.936 119.468 120.400 0.008 0.000 2.459 363 K HA 0.053 4.373 4.320 0.000 0.000 0.193 363 K C 1.157 177.746 176.600 -0.018 0.000 1.030 363 K CA 0.863 57.166 56.287 0.026 0.000 1.026 363 K CB 0.926 33.488 32.500 0.104 0.000 0.809 363 K HN 0.336 nan 8.250 nan 0.000 0.504 364 G N 0.247 109.031 108.800 -0.026 0.000 2.192 364 G HA2 -0.227 3.734 3.960 0.000 0.000 0.193 364 G HA3 -0.227 3.734 3.960 0.000 0.000 0.193 364 G C -0.275 174.505 174.900 -0.199 0.000 0.999 364 G CA -0.512 44.507 45.100 -0.135 0.000 0.659 364 G HN 0.173 nan 8.290 nan 0.000 0.503 365 Y N 1.385 121.632 120.300 -0.089 0.000 2.336 365 Y HA 0.633 5.183 4.550 0.000 0.000 0.331 365 Y C 1.422 177.297 175.900 -0.042 0.000 1.211 365 Y CA -0.013 58.049 58.100 -0.063 0.000 1.346 365 Y CB 0.597 39.034 38.460 -0.037 0.000 1.271 365 Y HN 0.138 nan 8.280 nan 0.000 0.538 366 R N 0.959 121.518 120.500 0.100 0.000 2.604 366 R HA 0.701 5.041 4.340 0.000 0.000 0.287 366 R C -1.501 174.845 176.300 0.076 0.000 0.970 366 R CA -1.043 55.086 56.100 0.049 0.000 0.946 366 R CB 1.596 31.900 30.300 0.005 0.000 1.127 366 R HN 0.356 nan 8.270 nan 0.000 0.473 367 V N 3.923 123.858 119.914 0.035 0.000 2.327 367 V HA 0.157 4.277 4.120 0.000 0.000 0.272 367 V C -1.411 174.674 176.094 -0.014 0.000 1.019 367 V CA -1.241 61.090 62.300 0.053 0.000 0.814 367 V CB 1.355 33.203 31.823 0.043 0.000 1.040 367 V HN 0.787 nan 8.190 nan 0.000 0.440 368 P HA -0.148 nan 4.420 nan 0.000 0.216 368 P C -0.017 177.038 177.300 -0.408 0.000 1.153 368 P CA 1.415 64.339 63.100 -0.292 0.000 0.858 368 P CB 0.188 31.642 31.700 -0.409 0.000 0.789 369 Y N 1.198 121.520 120.300 0.036 0.000 2.842 369 Y HA 0.259 4.809 4.550 0.000 0.000 0.334 369 Y C 0.284 176.209 175.900 0.042 0.000 1.019 369 Y CA -1.402 56.719 58.100 0.035 0.000 1.258 369 Y CB 0.248 38.728 38.460 0.034 0.000 1.106 369 Y HN -0.045 nan 8.280 nan 0.000 0.545 370 D N 0.806 121.280 120.400 0.123 0.000 2.863 370 D HA 0.273 4.913 4.640 0.000 0.000 0.323 370 D C 0.563 176.900 176.300 0.062 0.000 1.286 370 D CA -0.278 53.771 54.000 0.081 0.000 0.921 370 D CB 0.275 41.087 40.800 0.019 0.000 1.024 370 D HN 0.557 nan 8.370 nan 0.000 0.505 371 G N 1.179 110.033 108.800 0.090 0.000 2.535 371 G HA2 0.362 4.322 3.960 0.000 0.000 0.282 371 G HA3 0.362 4.322 3.960 0.000 0.000 0.282 371 G C -2.171 172.763 174.900 0.056 0.000 1.350 371 G CA -1.290 43.852 45.100 0.070 0.000 1.039 371 G HN 0.228 nan 8.290 nan 0.000 0.509 372 P HA 0.067 nan 4.420 nan 0.000 0.259 372 P C 0.183 177.520 177.300 0.063 0.000 1.211 372 P CA 0.130 63.250 63.100 0.033 0.000 0.810 372 P CB 0.556 32.264 31.700 0.014 0.000 0.815 373 S N 4.537 120.272 115.700 0.059 0.000 2.560 373 S HA 0.181 4.651 4.470 0.000 0.000 0.284 373 S C 0.956 175.625 174.600 0.115 0.000 1.327 373 S CA -0.362 57.902 58.200 0.106 0.000 1.055 373 S CB -0.008 63.253 63.200 0.102 0.000 0.868 373 S HN 0.200 nan 8.310 nan 0.000 0.506 374 M N 2.521 122.220 119.600 0.165 0.000 2.291 374 M HA 0.203 4.684 4.480 0.000 0.000 0.209 374 M C 1.891 178.320 176.300 0.214 0.000 1.513 374 M CA 0.348 55.762 55.300 0.190 0.000 1.855 374 M CB -1.780 30.985 32.600 0.275 0.000 1.094 374 M HN 0.974 nan 8.290 nan 0.000 0.893 375 H N 0.959 120.079 119.070 0.083 0.000 2.559 375 H HA 0.164 4.720 4.556 0.000 0.000 0.273 375 H C -0.139 175.239 175.328 0.083 0.000 1.000 375 H CA 0.698 56.790 56.048 0.073 0.000 1.195 375 H CB -0.078 29.711 29.762 0.046 0.000 1.368 375 H HN 0.618 nan 8.280 nan 0.000 0.592 376 E N -0.248 119.752 120.200 -0.334 0.000 2.447 376 E HA 0.469 4.819 4.350 0.000 0.000 0.279 376 E C -1.482 175.111 176.600 -0.011 0.000 1.053 376 E CA -1.134 55.076 56.400 -0.317 0.000 0.840 376 E CB 1.826 31.145 29.700 -0.634 0.000 1.409 376 E HN 0.115 nan 8.360 nan 0.000 0.461 377 F N -1.703 118.191 119.950 -0.093 0.000 2.686 377 F HA 0.710 5.237 4.527 0.000 0.000 0.311 377 F C -1.917 173.874 175.800 -0.015 0.000 1.128 377 F CA -1.151 56.832 58.000 -0.029 0.000 0.946 377 F CB 1.380 40.377 39.000 -0.005 0.000 1.336 377 F HN 0.215 nan 8.300 nan 0.000 0.457 378 V N 2.215 122.250 119.914 0.202 0.000 2.376 378 V HA 0.821 4.941 4.120 0.000 0.000 0.287 378 V C 0.007 176.236 176.094 0.226 0.000 1.015 378 V CA -0.315 62.045 62.300 0.100 0.000 0.834 378 V CB 0.675 32.543 31.823 0.074 0.000 1.001 378 V HN 1.200 nan 8.190 nan 0.000 0.428 379 A N 4.789 127.732 122.820 0.205 0.000 2.288 379 A HA 0.911 5.231 4.320 0.000 0.000 0.328 379 A C -0.575 177.100 177.584 0.153 0.000 1.123 379 A CA -0.664 51.514 52.037 0.234 0.000 0.861 379 A CB 1.509 20.706 19.000 0.327 0.000 1.272 379 A HN 0.735 nan 8.150 nan 0.000 0.490 380 Q N 0.343 120.242 119.800 0.166 0.000 2.372 380 Q HA 0.452 4.792 4.340 0.000 0.000 0.273 380 Q C -2.698 173.389 176.000 0.145 0.000 1.078 380 Q CA -1.954 53.921 55.803 0.120 0.000 0.806 380 Q CB 3.027 31.804 28.738 0.065 0.000 1.332 380 Q HN 0.585 nan 8.270 nan 0.000 0.435 381 P HA 0.191 nan 4.420 nan 0.000 0.276 381 P C -2.605 174.623 177.300 -0.119 0.000 1.252 381 P CA -1.388 61.651 63.100 -0.103 0.000 0.802 381 P CB 0.130 31.825 31.700 -0.008 0.000 1.035 382 P HA 0.006 nan 4.420 nan 0.000 0.271 382 P C 0.018 177.396 177.300 0.129 0.000 1.233 382 P CA 0.134 63.191 63.100 -0.071 0.000 0.789 382 P CB 0.238 31.858 31.700 -0.134 0.000 0.951 383 E N 0.425 120.681 120.200 0.094 0.000 2.502 383 E HA 0.088 4.438 4.350 0.000 0.000 0.261 383 E C 1.212 177.879 176.600 0.111 0.000 0.974 383 E CA 0.617 57.071 56.400 0.089 0.000 0.936 383 E CB -0.830 28.894 29.700 0.040 0.000 0.926 383 E HN 0.859 nan 8.360 nan 0.000 0.459 384 G N 2.048 110.870 108.800 0.036 0.000 2.279 384 G HA2 -0.244 3.716 3.960 0.000 0.000 0.223 384 G HA3 -0.244 3.716 3.960 0.000 0.000 0.223 384 G C -0.189 174.570 174.900 -0.236 0.000 1.015 384 G CA -0.144 44.876 45.100 -0.133 0.000 0.621 384 G HN 0.390 nan 8.290 nan 0.000 0.506 385 F N 3.123 123.069 119.950 -0.006 0.000 2.421 385 F HA 0.726 5.253 4.527 0.000 0.000 0.337 385 F C 0.928 176.749 175.800 0.034 0.000 1.105 385 F CA -1.054 56.952 58.000 0.010 0.000 1.049 385 F CB 1.190 40.179 39.000 -0.018 0.000 1.139 385 F HN 0.165 nan 8.300 nan 0.000 0.479 386 R N 2.089 122.724 120.500 0.225 0.000 2.407 386 R HA 0.687 5.027 4.340 0.000 0.000 0.303 386 R C 0.361 176.770 176.300 0.182 0.000 0.981 386 R CA -0.291 55.930 56.100 0.201 0.000 0.905 386 R CB 0.709 31.125 30.300 0.193 0.000 1.099 386 R HN 0.743 nan 8.270 nan 0.000 0.459 387 A N 3.008 125.884 122.820 0.093 0.000 1.903 387 A HA -0.245 4.075 4.320 0.000 0.000 0.219 387 A C 1.937 179.541 177.584 0.033 0.000 1.191 387 A CA 1.756 53.758 52.037 -0.058 0.000 0.638 387 A CB -0.543 18.167 19.000 -0.482 0.000 0.823 387 A HN 0.736 nan 8.150 nan 0.000 0.451 388 L N 0.272 121.618 121.223 0.205 0.000 1.997 388 L HA -0.258 4.082 4.340 0.000 0.000 0.216 388 L C 1.793 178.731 176.870 0.115 0.000 1.074 388 L CA 2.846 57.827 54.840 0.234 0.000 0.763 388 L CB -0.750 41.480 42.059 0.285 0.000 0.890 388 L HN 0.427 nan 8.230 nan 0.000 0.434 389 D N -0.704 119.767 120.400 0.119 0.000 2.144 389 D HA -0.167 4.473 4.640 0.000 0.000 0.200 389 D C 2.365 178.727 176.300 0.103 0.000 0.978 389 D CA 1.574 55.629 54.000 0.092 0.000 0.833 389 D CB -0.157 40.715 40.800 0.120 0.000 0.961 389 D HN 0.407 nan 8.370 nan 0.000 0.470 390 L N 0.804 122.104 121.223 0.128 0.000 2.083 390 L HA -0.138 4.202 4.340 0.000 0.000 0.209 390 L C 2.594 179.498 176.870 0.056 0.000 1.083 390 L CA 0.937 55.847 54.840 0.117 0.000 0.752 390 L CB -0.391 41.739 42.059 0.118 0.000 0.899 390 L HN -0.029 nan 8.230 nan 0.000 0.433 391 A N -0.074 122.763 122.820 0.028 0.000 1.902 391 A HA -0.188 4.132 4.320 0.000 0.000 0.217 391 A C 2.263 179.826 177.584 -0.036 0.000 1.181 391 A CA 1.461 53.488 52.037 -0.015 0.000 0.623 391 A CB -0.264 18.724 19.000 -0.020 0.000 0.818 391 A HN 0.196 nan 8.150 nan 0.000 0.443 392 K N -0.377 120.005 120.400 -0.030 0.000 2.211 392 K HA -0.053 4.267 4.320 0.000 0.000 0.203 392 K C 2.008 178.568 176.600 -0.067 0.000 1.050 392 K CA 1.120 57.359 56.287 -0.080 0.000 0.945 392 K CB -0.921 31.510 32.500 -0.115 0.000 0.732 392 K HN 0.478 nan 8.250 nan 0.000 0.451 393 G N 1.186 110.001 108.800 0.025 0.000 2.394 393 G HA2 -0.163 3.797 3.960 0.000 0.000 0.215 393 G HA3 -0.163 3.797 3.960 0.000 0.000 0.215 393 G C 1.665 176.673 174.900 0.181 0.000 1.165 393 G CA 0.159 45.355 45.100 0.159 0.000 0.784 393 G HN 0.141 nan 8.290 nan 0.000 0.535 394 L N -0.310 120.976 121.223 0.104 0.000 2.083 394 L HA -0.051 4.289 4.340 0.000 0.000 0.209 394 L C 2.761 179.723 176.870 0.154 0.000 1.083 394 L CA 0.237 55.155 54.840 0.130 0.000 0.752 394 L CB -0.335 41.765 42.059 0.068 0.000 0.899 394 L HN 0.132 nan 8.230 nan 0.000 0.433 395 L N 0.015 121.262 121.223 0.039 0.000 2.042 395 L HA -0.244 4.096 4.340 0.000 0.000 0.210 395 L C 2.576 179.472 176.870 0.044 0.000 1.076 395 L CA 1.756 56.591 54.840 -0.008 0.000 0.749 395 L CB -0.780 41.228 42.059 -0.084 0.000 0.893 395 L HN 0.247 nan 8.230 nan 0.000 0.432 396 E N -0.680 119.562 120.200 0.070 0.000 2.106 396 E HA -0.181 4.169 4.350 0.000 0.000 0.192 396 E C 1.876 178.598 176.600 0.204 0.000 0.984 396 E CA 1.053 57.533 56.400 0.133 0.000 0.806 396 E CB -0.200 29.603 29.700 0.171 0.000 0.750 396 E HN 0.274 nan 8.360 nan 0.000 0.458 397 L N -0.579 120.795 121.223 0.251 0.000 2.610 397 L HA 0.251 4.591 4.340 0.000 0.000 0.232 397 L C 1.630 178.590 176.870 0.151 0.000 1.149 397 L CA 1.185 56.185 54.840 0.266 0.000 0.872 397 L CB -0.226 42.056 42.059 0.372 0.000 0.992 397 L HN 0.377 nan 8.230 nan 0.000 0.447 398 G N -2.375 106.470 108.800 0.074 0.000 2.157 398 G HA2 -0.279 3.681 3.960 0.000 0.000 0.239 398 G HA3 -0.279 3.681 3.960 0.000 0.000 0.239 398 G C 0.248 175.025 174.900 -0.205 0.000 0.982 398 G CA -0.235 44.808 45.100 -0.094 0.000 0.650 398 G HN 0.188 nan 8.290 nan 0.000 0.527 399 F N 0.002 120.009 119.950 0.095 0.000 2.518 399 F HA 0.749 5.276 4.527 0.000 0.000 0.338 399 F C 0.663 176.497 175.800 0.056 0.000 1.065 399 F CA -0.984 57.106 58.000 0.149 0.000 1.012 399 F CB 1.251 40.412 39.000 0.268 0.000 1.297 399 F HN 0.052 nan 8.300 nan 0.000 0.489 400 H N 2.558 121.713 119.070 0.143 0.000 2.469 400 H HA 0.364 4.920 4.556 0.000 0.000 0.342 400 H C -2.713 172.595 175.328 -0.033 0.000 1.115 400 H CA -2.206 53.759 56.048 -0.139 0.000 1.204 400 H CB 2.238 31.614 29.762 -0.643 0.000 1.492 400 H HN 0.228 nan 8.280 nan 0.000 0.499 401 P HA 0.137 nan 4.420 nan 0.000 0.273 401 P C -2.735 174.601 177.300 0.060 0.000 1.250 401 P CA -1.148 61.949 63.100 -0.005 0.000 0.793 401 P CB 0.948 32.583 31.700 -0.109 0.000 1.011 402 P HA 0.123 nan 4.420 nan 0.000 0.312 402 P C -0.176 177.122 177.300 -0.005 0.000 1.308 402 P CA -0.107 62.956 63.100 -0.061 0.000 0.743 402 P CB 0.060 31.695 31.700 -0.109 0.000 1.364 403 T N 0.061 114.602 114.554 -0.021 0.000 2.884 403 T HA 0.352 4.702 4.350 0.000 0.000 0.298 403 T C 0.066 174.776 174.700 0.017 0.000 0.998 403 T CA -0.122 61.999 62.100 0.035 0.000 1.124 403 T CB -0.109 68.797 68.868 0.064 0.000 0.931 403 T HN 0.296 nan 8.240 nan 0.000 0.531 404 V N 2.008 121.945 119.914 0.039 0.000 2.769 404 V HA 0.561 4.681 4.120 0.000 0.000 0.312 404 V C -0.812 175.320 176.094 0.063 0.000 1.061 404 V CA -1.147 61.110 62.300 -0.072 0.000 0.931 404 V CB 0.925 32.650 31.823 -0.163 0.000 1.010 404 V HN 0.893 nan 8.190 nan 0.000 0.433 405 Y N 1.544 121.911 120.300 0.112 0.000 3.477 405 Y HA -0.122 4.428 4.550 0.000 0.000 0.216 405 Y C -0.490 175.532 175.900 0.202 0.000 1.296 405 Y CA 1.481 59.652 58.100 0.119 0.000 1.535 405 Y CB -1.989 36.528 38.460 0.096 0.000 1.482 405 Y HN 0.944 nan 8.280 nan 0.000 0.597 406 F N 0.693 120.699 119.950 0.094 0.000 2.669 406 F HA 0.587 5.114 4.527 0.000 0.000 0.315 406 F C -2.720 173.105 175.800 0.041 0.000 1.109 406 F CA -2.284 55.759 58.000 0.072 0.000 1.028 406 F CB 1.681 40.722 39.000 0.069 0.000 1.287 406 F HN -0.235 nan 8.300 nan 0.000 0.452 407 P HA 0.124 nan 4.420 nan 0.000 0.271 407 P C 0.798 177.822 177.300 -0.460 0.000 1.233 407 P CA -0.094 62.216 63.100 -1.317 0.000 0.789 407 P CB 1.120 32.307 31.700 -0.854 0.000 0.951 408 L N 1.069 122.106 121.223 -0.312 0.000 2.456 408 L HA -0.071 4.269 4.340 0.000 0.000 0.224 408 L C 2.020 178.880 176.870 -0.016 0.000 1.148 408 L CA 1.004 55.822 54.840 -0.037 0.000 0.825 408 L CB -0.763 41.316 42.059 0.034 0.000 0.937 408 L HN 0.419 nan 8.230 nan 0.000 0.450 409 I N -3.421 117.116 120.570 -0.055 0.000 3.749 409 I HA 0.136 4.306 4.170 0.000 0.000 0.314 409 I C 0.038 176.208 176.117 0.089 0.000 1.267 409 I CA 0.069 61.379 61.300 0.017 0.000 1.169 409 I CB 0.153 38.150 38.000 -0.006 0.000 1.009 409 I HN -0.177 nan 8.210 nan 0.000 0.444 410 V N 1.956 121.912 119.914 0.069 0.000 2.524 410 V HA 0.290 4.410 4.120 0.000 0.000 0.297 410 V C -0.019 176.130 176.094 0.091 0.000 1.035 410 V CA -0.839 61.521 62.300 0.099 0.000 0.867 410 V CB 1.803 33.691 31.823 0.109 0.000 1.004 410 V HN 0.216 nan 8.190 nan 0.000 0.426 411 K N 3.488 123.945 120.400 0.095 0.000 2.436 411 K HA 0.197 4.518 4.320 0.000 0.000 0.275 411 K C 0.402 177.070 176.600 0.113 0.000 0.999 411 K CA 0.028 56.389 56.287 0.124 0.000 0.980 411 K CB 0.242 32.803 32.500 0.101 0.000 0.919 411 K HN 0.645 nan 8.250 nan 0.000 0.484 412 E N -0.898 119.406 120.200 0.174 0.000 2.440 412 E HA -0.237 4.113 4.350 0.000 0.000 0.246 412 E C -0.568 175.956 176.600 -0.127 0.000 1.165 412 E CA 0.967 57.369 56.400 0.004 0.000 0.726 412 E CB -1.940 27.806 29.700 0.077 0.000 1.271 412 E HN 0.719 nan 8.360 nan 0.000 0.397 413 A N 0.528 123.282 122.820 -0.111 0.000 2.546 413 A HA 0.327 4.647 4.320 0.000 0.000 0.243 413 A C 0.620 178.120 177.584 -0.140 0.000 1.063 413 A CA 0.277 52.269 52.037 -0.075 0.000 0.757 413 A CB 0.294 19.282 19.000 -0.019 0.000 0.991 413 A HN 0.278 nan 8.150 nan 0.000 0.503 414 L N 3.740 124.922 121.223 -0.069 0.000 2.384 414 L HA 0.312 4.652 4.340 0.000 0.000 0.261 414 L C 0.060 176.860 176.870 -0.118 0.000 1.024 414 L CA 0.016 54.806 54.840 -0.083 0.000 0.899 414 L CB 0.973 43.010 42.059 -0.037 0.000 1.243 414 L HN 0.844 nan 8.230 nan 0.000 0.449 415 M N 4.117 123.650 119.600 -0.112 0.000 2.135 415 M HA 0.327 4.807 4.480 0.000 0.000 0.345 415 M C -1.141 174.994 176.300 -0.275 0.000 1.340 415 M CA -0.336 54.868 55.300 -0.160 0.000 1.162 415 M CB 0.628 33.219 32.600 -0.015 0.000 1.570 415 M HN 0.214 nan 8.290 nan 0.000 0.454 416 V N 5.366 124.949 119.914 -0.551 0.000 2.370 416 V HA 0.371 4.491 4.120 0.000 0.000 0.283 416 V C -0.257 175.504 176.094 -0.555 0.000 1.023 416 V CA -0.490 61.431 62.300 -0.631 0.000 0.857 416 V CB 1.407 32.677 31.823 -0.921 0.000 0.985 416 V HN 0.779 nan 8.190 nan 0.000 0.443 417 E N 7.547 127.543 120.200 -0.340 0.000 2.402 417 E HA 0.354 4.704 4.350 0.000 0.000 0.244 417 E C -2.097 174.427 176.600 -0.126 0.000 0.945 417 E CA -1.664 54.605 56.400 -0.218 0.000 0.774 417 E CB 2.615 32.208 29.700 -0.179 0.000 1.296 417 E HN 0.429 nan 8.360 nan 0.000 0.414 418 P HA -0.074 nan 4.420 nan 0.000 0.224 418 P C 0.169 177.580 177.300 0.185 0.000 1.157 418 P CA 0.988 64.191 63.100 0.172 0.000 0.799 418 P CB -0.021 31.854 31.700 0.291 0.000 0.809 419 T N -1.215 113.411 114.554 0.120 0.000 0.541 419 T HA -0.139 4.211 4.350 0.000 0.000 0.774 419 T C 0.879 175.651 174.700 0.120 0.000 0.992 419 T CA 0.535 62.704 62.100 0.116 0.000 4.077 419 T CB -1.444 67.486 68.868 0.103 0.000 2.303 419 T HN 0.360 nan 8.240 nan 0.000 0.398 420 E N 0.483 120.747 120.200 0.108 0.000 2.371 420 E HA -0.026 4.324 4.350 0.000 0.000 0.194 420 E C 1.729 178.381 176.600 0.087 0.000 1.012 420 E CA 1.518 57.975 56.400 0.095 0.000 0.860 420 E CB -0.740 29.019 29.700 0.099 0.000 0.811 420 E HN 1.074 nan 8.360 nan 0.000 0.502 421 T N -1.191 113.427 114.554 0.106 0.000 3.148 421 T HA 0.074 4.425 4.350 0.000 0.000 0.253 421 T C 0.553 175.287 174.700 0.058 0.000 1.134 421 T CA -0.138 62.021 62.100 0.099 0.000 1.051 421 T CB 0.110 69.075 68.868 0.161 0.000 0.959 421 T HN -0.071 nan 8.240 nan 0.000 0.525 422 E N 1.594 121.827 120.200 0.055 0.000 2.249 422 E HA 0.631 4.981 4.350 0.000 0.000 0.280 422 E C -0.199 176.361 176.600 -0.067 0.000 1.016 422 E CA -0.402 55.986 56.400 -0.021 0.000 0.830 422 E CB 1.660 31.340 29.700 -0.033 0.000 1.081 422 E HN 0.450 nan 8.360 nan 0.000 0.395 423 A N 2.508 125.264 122.820 -0.106 0.000 2.304 423 A HA 0.118 4.439 4.320 0.000 0.000 0.271 423 A C 1.360 178.886 177.584 -0.097 0.000 1.091 423 A CA -0.235 51.748 52.037 -0.089 0.000 0.812 423 A CB 0.557 19.511 19.000 -0.076 0.000 1.056 423 A HN 0.722 nan 8.150 nan 0.000 0.489 424 K N 0.470 120.820 120.400 -0.084 0.000 2.020 424 K HA -0.222 4.098 4.320 0.000 0.000 0.212 424 K C 1.777 178.375 176.600 -0.003 0.000 1.050 424 K CA 2.152 58.395 56.287 -0.074 0.000 0.929 424 K CB -0.111 32.303 32.500 -0.145 0.000 0.714 424 K HN 0.855 nan 8.250 nan 0.000 0.443 425 E N -0.224 119.966 120.200 -0.017 0.000 2.204 425 E HA -0.163 4.187 4.350 0.000 0.000 0.195 425 E C 1.543 178.148 176.600 0.007 0.000 0.990 425 E CA 1.598 58.004 56.400 0.011 0.000 0.821 425 E CB -0.467 29.235 29.700 0.003 0.000 0.750 425 E HN 0.279 nan 8.360 nan 0.000 0.477 426 T N 1.940 116.455 114.554 -0.065 0.000 2.812 426 T HA 0.051 4.401 4.350 0.000 0.000 0.264 426 T C 2.081 176.676 174.700 -0.174 0.000 1.042 426 T CA 0.926 62.942 62.100 -0.140 0.000 1.140 426 T CB -0.143 68.520 68.868 -0.341 0.000 0.870 426 T HN 0.110 nan 8.240 nan 0.000 0.445 427 L N 0.844 121.978 121.223 -0.149 0.000 2.046 427 L HA -0.109 4.231 4.340 0.000 0.000 0.208 427 L C 2.662 179.608 176.870 0.126 0.000 1.077 427 L CA 1.522 56.364 54.840 0.005 0.000 0.747 427 L CB -0.673 41.472 42.059 0.144 0.000 0.896 427 L HN 0.334 nan 8.230 nan 0.000 0.432 428 E N 0.442 120.713 120.200 0.118 0.000 2.077 428 E HA -0.196 4.154 4.350 0.000 0.000 0.193 428 E C 2.332 178.968 176.600 0.061 0.000 0.989 428 E CA 1.132 57.587 56.400 0.092 0.000 0.800 428 E CB -0.214 29.552 29.700 0.110 0.000 0.746 428 E HN 0.502 nan 8.360 nan 0.000 0.452 429 A N 1.065 123.942 122.820 0.095 0.000 1.933 429 A HA -0.179 4.141 4.320 0.000 0.000 0.218 429 A C 1.976 179.533 177.584 -0.045 0.000 1.175 429 A CA 1.014 53.134 52.037 0.139 0.000 0.628 429 A CB -0.669 18.520 19.000 0.314 0.000 0.814 429 A HN 0.310 nan 8.150 nan 0.000 0.444 430 F N 1.026 120.830 119.950 -0.243 0.000 2.102 430 F HA -0.062 4.465 4.527 0.000 0.000 0.298 430 F C 2.525 178.114 175.800 -0.352 0.000 1.105 430 F CA 1.198 58.882 58.000 -0.526 0.000 1.239 430 F CB -0.490 38.489 39.000 -0.034 0.000 0.991 430 F HN 0.241 nan 8.300 nan 0.000 0.474 431 A N -0.336 122.416 122.820 -0.114 0.000 1.933 431 A HA -0.220 4.100 4.320 0.000 0.000 0.218 431 A C 2.053 179.503 177.584 -0.224 0.000 1.175 431 A CA 1.876 53.804 52.037 -0.182 0.000 0.628 431 A CB -0.874 18.090 19.000 -0.060 0.000 0.814 431 A HN 0.440 nan 8.150 nan 0.000 0.444 432 E N 0.017 120.116 120.200 -0.168 0.000 2.077 432 E HA -0.050 4.300 4.350 0.000 0.000 0.193 432 E C 2.158 178.656 176.600 -0.170 0.000 0.989 432 E CA 1.435 57.763 56.400 -0.120 0.000 0.800 432 E CB -0.470 29.201 29.700 -0.048 0.000 0.746 432 E HN 0.503 nan 8.360 nan 0.000 0.452 433 A N 0.277 122.918 122.820 -0.297 0.000 1.902 433 A HA -0.182 4.138 4.320 0.000 0.000 0.217 433 A C 2.140 179.541 177.584 -0.305 0.000 1.181 433 A CA 1.758 53.619 52.037 -0.294 0.000 0.623 433 A CB -0.443 18.240 19.000 -0.528 0.000 0.818 433 A HN 0.216 nan 8.150 nan 0.000 0.443 434 M N -0.494 118.818 119.600 -0.480 0.000 2.108 434 M HA -0.131 4.349 4.480 0.000 0.000 0.261 434 M C 2.307 178.581 176.300 -0.042 0.000 1.066 434 M CA 1.635 56.718 55.300 -0.361 0.000 1.107 434 M CB -1.775 30.435 32.600 -0.651 0.000 1.356 434 M HN 0.495 nan 8.290 nan 0.000 0.406 435 G N -0.282 108.481 108.800 -0.062 0.000 2.402 435 G HA2 -0.036 3.924 3.960 0.000 0.000 0.216 435 G HA3 -0.036 3.924 3.960 0.000 0.000 0.216 435 G C 1.665 176.526 174.900 -0.066 0.000 1.162 435 G CA 1.085 46.175 45.100 -0.017 0.000 0.777 435 G HN 0.541 nan 8.290 nan 0.000 0.539 436 A N 0.656 123.429 122.820 -0.078 0.000 1.933 436 A HA 0.079 4.399 4.320 0.000 0.000 0.218 436 A C 2.395 179.933 177.584 -0.077 0.000 1.175 436 A CA 1.182 53.172 52.037 -0.078 0.000 0.628 436 A CB -0.408 18.549 19.000 -0.072 0.000 0.814 436 A HN 0.356 nan 8.150 nan 0.000 0.444 437 L N -0.620 120.574 121.223 -0.049 0.000 2.191 437 L HA -0.159 4.181 4.340 0.000 0.000 0.212 437 L C 2.275 179.142 176.870 -0.005 0.000 1.103 437 L CA 0.769 55.618 54.840 0.015 0.000 0.769 437 L CB -0.452 41.648 42.059 0.068 0.000 0.908 437 L HN 0.397 nan 8.230 nan 0.000 0.438 438 L N -0.542 120.593 121.223 -0.147 0.000 2.291 438 L HA -0.155 4.185 4.340 0.000 0.000 0.214 438 L C 1.943 178.798 176.870 -0.025 0.000 1.120 438 L CA 1.035 55.672 54.840 -0.338 0.000 0.799 438 L CB -0.287 41.453 42.059 -0.532 0.000 0.925 438 L HN 0.209 nan 8.230 nan 0.000 0.446 439 K N -0.334 120.051 120.400 -0.025 0.000 2.417 439 K HA 0.055 4.375 4.320 0.000 0.000 0.196 439 K C 0.157 176.754 176.600 -0.006 0.000 1.023 439 K CA -0.026 56.259 56.287 -0.004 0.000 1.122 439 K CB 0.301 32.772 32.500 -0.049 0.000 0.850 439 K HN -0.052 nan 8.250 nan 0.000 0.521 440 K N 2.061 122.476 120.400 0.026 0.000 2.172 440 K HA 0.173 4.494 4.320 0.000 0.000 0.276 440 K C -2.489 174.190 176.600 0.131 0.000 1.013 440 K CA -2.380 53.899 56.287 -0.014 0.000 0.913 440 K CB 0.689 33.163 32.500 -0.043 0.000 1.055 440 K HN -0.120 nan 8.250 nan 0.000 0.461 441 P HA 0.003 nan 4.420 nan 0.000 0.268 441 P C -0.488 176.925 177.300 0.188 0.000 1.205 441 P CA -0.159 63.015 63.100 0.123 0.000 0.771 441 P CB 0.894 32.653 31.700 0.098 0.000 0.858 442 K N 2.095 122.550 120.400 0.092 0.000 2.077 442 K HA -0.237 4.083 4.320 0.000 0.000 0.213 442 K C 1.969 178.643 176.600 0.124 0.000 1.051 442 K CA 2.101 58.425 56.287 0.061 0.000 0.929 442 K CB -0.786 31.692 32.500 -0.038 0.000 0.715 442 K HN 0.577 nan 8.250 nan 0.000 0.451 443 E N -0.670 119.608 120.200 0.130 0.000 2.110 443 E HA -0.208 4.142 4.350 0.000 0.000 0.193 443 E C 1.826 178.558 176.600 0.220 0.000 0.988 443 E CA 1.009 57.492 56.400 0.138 0.000 0.804 443 E CB -0.180 29.589 29.700 0.114 0.000 0.745 443 E HN 0.501 nan 8.360 nan 0.000 0.458 444 W N 0.344 121.714 121.300 0.116 0.000 2.381 444 W HA -0.170 4.490 4.660 0.000 0.000 0.301 444 W C 1.758 178.421 176.519 0.239 0.000 1.205 444 W CA 0.761 58.225 57.345 0.199 0.000 1.285 444 W CB -0.202 29.335 29.460 0.128 0.000 1.133 444 W HN 0.134 nan 8.180 nan 0.000 0.521 445 L N 0.934 122.418 121.223 0.435 0.000 2.056 445 L HA -0.166 4.174 4.340 0.000 0.000 0.207 445 L C 2.167 179.061 176.870 0.040 0.000 1.078 445 L CA 1.992 56.992 54.840 0.266 0.000 0.749 445 L CB -1.291 40.966 42.059 0.330 0.000 0.901 445 L HN 0.079 nan 8.230 nan 0.000 0.433 446 E N -1.003 119.227 120.200 0.051 0.000 2.418 446 E HA -0.090 4.260 4.350 0.000 0.000 0.197 446 E C 0.900 177.452 176.600 -0.080 0.000 1.026 446 E CA 0.456 56.853 56.400 -0.006 0.000 0.862 446 E CB -0.023 29.688 29.700 0.018 0.000 0.799 446 E HN 0.521 nan 8.360 nan 0.000 0.518 447 N N 0.154 118.772 118.700 -0.137 0.000 2.184 447 N HA 0.124 4.864 4.740 0.000 0.000 0.206 447 N C -0.137 174.899 175.510 -0.789 0.000 1.151 447 N CA 0.023 52.922 53.050 -0.251 0.000 0.878 447 N CB 0.970 39.453 38.487 -0.007 0.000 1.014 447 N HN -0.019 nan 8.380 nan 0.000 0.512 448 A N 2.180 124.496 122.820 -0.839 0.000 2.351 448 A HA 0.505 4.825 4.320 0.000 0.000 0.257 448 A C -2.249 174.951 177.584 -0.640 0.000 1.087 448 A CA -0.863 50.490 52.037 -1.140 0.000 0.798 448 A CB 0.154 18.674 19.000 -0.800 0.000 1.033 448 A HN -0.072 nan 8.150 nan 0.000 0.488 449 P HA 0.425 nan 4.420 nan 0.000 0.277 449 P C -0.586 176.270 177.300 -0.740 0.000 1.271 449 P CA 0.104 62.878 63.100 -0.543 0.000 0.795 449 P CB 0.334 31.891 31.700 -0.239 0.000 1.101 450 Y N -2.190 118.021 120.300 -0.148 0.000 2.723 450 Y HA 0.125 4.675 4.550 0.000 0.000 0.272 450 Y C 2.125 177.999 175.900 -0.044 0.000 1.142 450 Y CA 0.509 58.547 58.100 -0.103 0.000 1.217 450 Y CB -0.460 37.936 38.460 -0.107 0.000 1.391 450 Y HN 0.126 nan 8.280 nan 0.000 0.479 451 S N -0.132 115.648 115.700 0.134 0.000 2.524 451 S HA 0.003 4.473 4.470 0.000 0.000 0.216 451 S C 0.889 175.511 174.600 0.036 0.000 0.987 451 S CA 0.455 58.706 58.200 0.085 0.000 0.909 451 S CB -0.587 62.670 63.200 0.096 0.000 0.781 451 S HN 0.478 nan 8.310 nan 0.000 0.521 452 T N 1.587 116.145 114.554 0.008 0.000 2.856 452 T HA 0.127 4.477 4.350 0.000 0.000 0.306 452 T C -1.372 173.321 174.700 -0.012 0.000 1.062 452 T CA -1.206 60.886 62.100 -0.012 0.000 1.083 452 T CB 0.053 68.899 68.868 -0.037 0.000 0.984 452 T HN -0.021 nan 8.240 nan 0.000 0.542 453 P HA -0.027 nan 4.420 nan 0.000 0.218 453 P C 0.246 177.539 177.300 -0.012 0.000 1.146 453 P CA 0.708 63.796 63.100 -0.019 0.000 0.820 453 P CB 0.118 31.791 31.700 -0.045 0.000 0.778 454 V N -1.025 118.877 119.914 -0.021 0.000 3.012 454 V HA 0.271 4.391 4.120 0.000 0.000 0.307 454 V C 0.284 176.352 176.094 -0.044 0.000 1.166 454 V CA -0.916 61.371 62.300 -0.021 0.000 0.974 454 V CB 3.188 35.002 31.823 -0.014 0.000 1.040 454 V HN -0.114 nan 8.190 nan 0.000 0.428 455 R N 1.924 122.392 120.500 -0.054 0.000 2.524 455 R HA 0.588 4.928 4.340 0.000 0.000 0.236 455 R C -0.057 176.188 176.300 -0.092 0.000 1.240 455 R CA -0.972 55.067 56.100 -0.101 0.000 1.111 455 R CB 0.551 30.782 30.300 -0.115 0.000 1.436 455 R HN 0.562 nan 8.270 nan 0.000 0.573 456 R N 0.923 121.349 120.500 -0.123 0.000 2.619 456 R HA -0.037 4.303 4.340 0.000 0.000 0.268 456 R C -0.262 176.004 176.300 -0.056 0.000 0.990 456 R CA 0.490 56.535 56.100 -0.091 0.000 1.092 456 R CB -0.079 30.159 30.300 -0.105 0.000 0.935 456 R HN 0.294 nan 8.270 nan 0.000 0.415 457 L N 1.496 122.697 121.223 -0.037 0.000 2.344 457 L HA 0.172 4.512 4.340 0.000 0.000 0.272 457 L C 0.495 177.357 176.870 -0.014 0.000 1.035 457 L CA -0.790 54.038 54.840 -0.019 0.000 0.807 457 L CB 1.155 43.209 42.059 -0.008 0.000 1.237 457 L HN 0.481 nan 8.230 nan 0.000 0.442 458 D N 1.803 122.199 120.400 -0.006 0.000 2.398 458 D HA -0.045 4.595 4.640 0.000 0.000 0.250 458 D C 0.835 177.136 176.300 0.003 0.000 1.287 458 D CA 0.452 54.452 54.000 -0.001 0.000 0.992 458 D CB 0.723 41.528 40.800 0.007 0.000 1.071 458 D HN 0.561 nan 8.370 nan 0.000 0.514 459 E N 2.685 122.883 120.200 -0.004 0.000 2.152 459 E HA -0.100 4.250 4.350 0.000 0.000 0.192 459 E C 1.911 178.509 176.600 -0.004 0.000 0.983 459 E CA 0.423 56.821 56.400 -0.004 0.000 0.818 459 E CB 0.295 29.989 29.700 -0.010 0.000 0.758 459 E HN 0.563 nan 8.360 nan 0.000 0.467 460 L N 0.300 121.520 121.223 -0.005 0.000 1.994 460 L HA -0.186 4.154 4.340 0.000 0.000 0.208 460 L C 2.829 179.699 176.870 0.001 0.000 1.071 460 L CA 1.417 56.253 54.840 -0.008 0.000 0.745 460 L CB -0.544 41.512 42.059 -0.005 0.000 0.892 460 L HN 0.118 nan 8.230 nan 0.000 0.431 461 R N 0.624 121.138 120.500 0.023 0.000 2.091 461 R HA -0.199 4.141 4.340 0.000 0.000 0.238 461 R C 2.300 178.630 176.300 0.050 0.000 1.136 461 R CA 1.601 57.737 56.100 0.059 0.000 0.959 461 R CB -0.297 30.041 30.300 0.063 0.000 0.856 461 R HN 0.344 nan 8.270 nan 0.000 0.437 462 A N 0.924 123.761 122.820 0.030 0.000 2.024 462 A HA -0.151 4.169 4.320 0.000 0.000 0.220 462 A C 1.707 179.298 177.584 0.012 0.000 1.164 462 A CA 1.583 53.635 52.037 0.026 0.000 0.643 462 A CB -0.417 18.594 19.000 0.019 0.000 0.806 462 A HN 0.478 nan 8.150 nan 0.000 0.451 463 N N -0.958 117.739 118.700 -0.006 0.000 2.402 463 N HA -0.028 4.712 4.740 0.000 0.000 0.174 463 N C 1.338 176.813 175.510 -0.058 0.000 1.027 463 N CA 0.640 53.675 53.050 -0.024 0.000 0.891 463 N CB -0.007 38.464 38.487 -0.027 0.000 1.016 463 N HN 0.296 nan 8.380 nan 0.000 0.439 464 K N 0.506 120.851 120.400 -0.092 0.000 2.067 464 K HA 0.048 4.368 4.320 0.000 0.000 0.203 464 K C 0.381 176.773 176.600 -0.347 0.000 1.048 464 K CA 1.000 57.149 56.287 -0.230 0.000 0.954 464 K CB -0.214 32.119 32.500 -0.279 0.000 0.737 464 K HN 0.255 nan 8.250 nan 0.000 0.444 465 H N 1.466 120.533 119.070 -0.006 0.000 2.328 465 H HA 0.238 4.794 4.556 0.000 0.000 0.230 465 H C -2.242 173.083 175.328 -0.006 0.000 1.481 465 H CA -2.128 53.916 56.048 -0.007 0.000 1.306 465 H CB 0.339 30.096 29.762 -0.008 0.000 1.531 465 H HN 0.088 nan 8.280 nan 0.000 0.533 466 P HA 0.081 nan 4.420 nan 0.000 0.271 466 P C -0.049 177.279 177.300 0.046 0.000 1.220 466 P CA -0.191 62.937 63.100 0.047 0.000 0.768 466 P CB 1.497 33.211 31.700 0.023 0.000 0.848 467 K N 4.081 124.503 120.400 0.037 0.000 2.464 467 K HA 0.289 4.609 4.320 0.000 0.000 0.252 467 K C 0.631 177.245 176.600 0.023 0.000 1.000 467 K CA -0.511 55.788 56.287 0.020 0.000 0.951 467 K CB 0.250 32.754 32.500 0.006 0.000 1.183 467 K HN 0.372 nan 8.250 nan 0.000 0.445 468 L N 2.296 123.533 121.223 0.024 0.000 2.567 468 L HA 0.110 4.450 4.340 0.000 0.000 0.225 468 L C 0.770 177.664 176.870 0.040 0.000 1.119 468 L CA 0.084 54.944 54.840 0.034 0.000 0.871 468 L CB 0.166 42.245 42.059 0.033 0.000 1.036 468 L HN 0.666 nan 8.230 nan 0.000 0.459 469 T N -6.578 107.990 114.554 0.024 0.000 2.843 469 T HA 0.177 4.527 4.350 0.000 0.000 0.302 469 T C 0.258 174.924 174.700 -0.057 0.000 1.232 469 T CA -0.627 61.482 62.100 0.015 0.000 1.009 469 T CB 1.248 70.145 68.868 0.048 0.000 1.254 469 T HN -0.000 nan 8.240 nan 0.000 0.504 470 Y N 0.948 121.035 120.300 -0.355 0.000 2.274 470 Y HA 0.073 4.623 4.550 0.000 0.000 0.290 470 Y C 1.236 176.768 175.900 -0.614 0.000 1.145 470 Y CA 1.160 58.907 58.100 -0.587 0.000 1.203 470 Y CB -0.348 37.436 38.460 -1.126 0.000 0.984 470 Y HN 0.658 nan 8.280 nan 0.000 0.533 471 F N 0.190 120.012 119.950 -0.213 0.000 2.765 471 F HA 0.132 4.660 4.527 0.000 0.000 0.302 471 F C 0.646 176.353 175.800 -0.155 0.000 1.111 471 F CA 0.320 58.186 58.000 -0.223 0.000 1.359 471 F CB -0.754 38.163 39.000 -0.139 0.000 1.097 471 F HN -0.122 nan 8.300 nan 0.000 0.577 472 D N 2.225 122.624 120.400 -0.002 0.000 3.025 472 D HA -0.219 4.421 4.640 0.000 0.000 0.201 472 D C -0.092 176.221 176.300 0.022 0.000 1.267 472 D CA 0.358 54.358 54.000 -0.000 0.000 0.736 472 D CB -0.288 40.487 40.800 -0.040 0.000 0.883 472 D HN 0.179 nan 8.370 nan 0.000 0.388 473 E N 0.876 121.102 120.200 0.043 0.000 2.319 473 E HA 0.610 4.960 4.350 0.000 0.000 0.268 473 E C 1.285 177.894 176.600 0.016 0.000 1.050 473 E CA 0.275 56.690 56.400 0.026 0.000 0.878 473 E CB 1.142 30.855 29.700 0.022 0.000 1.066 473 E HN 0.657 nan 8.360 nan 0.000 0.406 474 G N 0.000 108.805 108.800 0.008 0.000 5.446 474 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 474 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 474 G CA 0.000 45.105 45.100 0.008 0.000 0.502 474 G HN 0.000 nan 8.290 nan 0.000 0.925