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 3cdz_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATRRYYLGAV ELSWDYXXXX XXXXXXXXXX XXXXXXXXXX XXXVVYKKTL DATA SEQUENCE FVEFTDHLFN IAKPRPPWMG LLGPTIQAEV YDTVVITLKN MASHPVSLHA DATA SEQUENCE VGVSYWKASE GAEYDDQTSQ REKEDDKVFP GGSHTYVWQV LKENGPMASD DATA SEQUENCE PLcLTYSYLS HVDLVKDLNS GLIGALLVcR EGSLAKEKTQ TLHKFILLFA DATA SEQUENCE VFDEGKSWHS XXXXXXXXXX XXXSARAWPK MHTVNGYVNR SLPGLIGcHR DATA SEQUENCE KSVYWHVIGM GTTPEVHSIF LEGHTFLVRN HRQASLEISP ITFLTAQTLL DATA SEQUENCE MDLGQFLLFC HISSHQHDGM EAYVKVDScP EEPXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXKHPK TWVHYIAAEE EDWDYAPLVL DATA SEQUENCE APDDRSYKSQ YLNNGPQRIG RKYKKVRFMA YTDETFKTRE AIQHESGILG DATA SEQUENCE PLLYGEVGDT LLIIFKNQAS RPYNIYPHGI TDVRPLYSRR LPKGVKHLKD DATA SEQUENCE FPILPGEIFK YKWTVTVEDG PTKSDPRcLT RYYSSFVNME RDLASGLIGP DATA SEQUENCE LLIcYKESVD QRGNQIMSDK RNVILFSVFD ENRSWYLTEN IQRFLPNPAG DATA SEQUENCE VQLEDPEFQA SNIMHSINGY VFDSLQLSVc LHEVAYWYIL SIGAQTDFLS DATA SEQUENCE VFFSGYTFKH KMVYEDTLTL FPFSGETVFM SMENPGLWIL GCHNSDFRNR DATA SEQUENCE GMTALLKVSS cDK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.592 177.584 0.014 0.000 1.274 1 A CA 0.000 52.042 52.037 0.008 0.000 0.836 1 A CB 0.000 19.005 19.000 0.007 0.000 0.831 2 T N 0.311 114.857 114.554 -0.013 0.000 3.313 2 T HA 0.509 4.859 4.350 -0.000 0.000 0.333 2 T C -0.797 173.853 174.700 -0.082 0.000 0.904 2 T CA -0.271 61.816 62.100 -0.021 0.000 1.079 2 T CB 0.151 69.013 68.868 -0.011 0.000 1.017 2 T HN 0.784 nan 8.240 nan 0.000 0.471 3 R N 2.942 123.374 120.500 -0.113 0.000 2.349 3 R HA 0.652 4.992 4.340 -0.000 0.000 0.299 3 R C -0.049 176.017 176.300 -0.389 0.000 1.027 3 R CA -0.666 55.272 56.100 -0.270 0.000 0.958 3 R CB 0.904 31.022 30.300 -0.303 0.000 1.047 3 R HN 0.523 nan 8.270 nan 0.000 0.468 4 R N 2.455 122.622 120.500 -0.554 0.000 2.599 4 R HA 0.295 4.635 4.340 -0.000 0.000 0.295 4 R C -1.260 174.635 176.300 -0.675 0.000 0.963 4 R CA -0.538 55.228 56.100 -0.557 0.000 0.883 4 R CB 1.680 31.611 30.300 -0.615 0.000 1.171 4 R HN 0.617 nan 8.270 nan 0.000 0.450 5 Y N 2.530 122.728 120.300 -0.170 0.000 2.628 5 Y HA 0.216 4.766 4.550 0.000 0.000 0.354 5 Y C -0.466 175.453 175.900 0.032 0.000 1.061 5 Y CA -0.762 57.284 58.100 -0.090 0.000 1.251 5 Y CB 0.958 39.363 38.460 -0.091 0.000 1.098 5 Y HN 0.580 nan 8.280 nan 0.000 0.626 6 Y N 3.071 123.426 120.300 0.091 0.000 2.922 6 Y HA 0.158 4.708 4.550 -0.000 0.000 0.379 6 Y C -0.066 175.834 175.900 0.000 0.000 1.057 6 Y CA -0.462 57.645 58.100 0.012 0.000 1.687 6 Y CB -0.770 37.689 38.460 -0.002 0.000 1.707 6 Y HN 0.350 nan 8.280 nan 0.000 0.462 7 L N -0.386 120.952 121.223 0.192 0.000 2.319 7 L HA 0.620 4.960 4.340 -0.000 0.000 0.281 7 L C 0.974 177.983 176.870 0.231 0.000 1.005 7 L CA -0.821 54.148 54.840 0.215 0.000 0.828 7 L CB 1.326 43.525 42.059 0.234 0.000 1.227 7 L HN 0.187 nan 8.230 nan 0.000 0.415 8 G N 2.026 111.015 108.800 0.314 0.000 2.508 8 G HA2 0.697 4.657 3.960 -0.000 0.000 0.278 8 G HA3 0.697 4.657 3.960 -0.000 0.000 0.278 8 G C -0.744 174.372 174.900 0.359 0.000 1.389 8 G CA -0.216 45.071 45.100 0.311 0.000 1.050 8 G HN 0.734 nan 8.290 nan 0.000 0.522 9 A N -1.648 121.285 122.820 0.187 0.000 2.386 9 A HA 0.740 5.060 4.320 -0.000 0.000 0.311 9 A C -0.898 176.655 177.584 -0.052 0.000 1.068 9 A CA -0.557 51.465 52.037 -0.024 0.000 0.743 9 A CB 2.047 20.799 19.000 -0.413 0.000 1.258 9 A HN 1.207 nan 8.150 nan 0.000 0.429 10 V N 0.909 120.759 119.914 -0.106 0.000 3.158 10 V HA 0.521 4.641 4.120 -0.000 0.000 0.311 10 V C -0.719 175.300 176.094 -0.124 0.000 1.181 10 V CA -0.649 61.590 62.300 -0.102 0.000 1.054 10 V CB 2.238 33.975 31.823 -0.144 0.000 1.085 10 V HN 0.974 nan 8.190 nan 0.000 0.446 11 E N 1.733 121.864 120.200 -0.116 0.000 2.134 11 E HA 0.528 4.878 4.350 -0.000 0.000 0.278 11 E C -1.565 174.990 176.600 -0.075 0.000 0.959 11 E CA -0.357 55.971 56.400 -0.120 0.000 0.783 11 E CB 1.884 31.489 29.700 -0.159 0.000 1.095 11 E HN 0.344 nan 8.360 nan 0.000 0.399 12 L N 1.743 122.943 121.223 -0.038 0.000 2.350 12 L HA 0.380 4.720 4.340 -0.000 0.000 0.260 12 L C -0.910 176.007 176.870 0.079 0.000 1.015 12 L CA -0.493 54.354 54.840 0.012 0.000 0.821 12 L CB 2.372 44.440 42.059 0.015 0.000 1.370 12 L HN 0.404 nan 8.230 nan 0.000 0.416 13 S N 1.569 117.334 115.700 0.107 0.000 2.442 13 S HA 0.502 4.972 4.470 -0.000 0.000 0.297 13 S C -0.848 173.897 174.600 0.242 0.000 1.131 13 S CA -0.672 57.614 58.200 0.142 0.000 1.092 13 S CB 0.924 64.166 63.200 0.069 0.000 0.998 13 S HN 0.639 nan 8.310 nan 0.000 0.478 14 W N 1.694 122.988 121.300 -0.011 0.000 2.804 14 W HA 0.472 5.133 4.660 0.000 0.000 0.352 14 W C -0.622 175.890 176.519 -0.011 0.000 1.153 14 W CA -0.534 56.800 57.345 -0.018 0.000 1.119 14 W CB 2.093 31.525 29.460 -0.046 0.000 1.448 14 W HN 0.789 nan 8.180 nan 0.000 0.600 15 D N -0.835 119.017 120.400 -0.915 0.000 3.171 15 D HA 0.095 4.735 4.640 -0.000 0.000 0.125 15 D C -0.073 175.961 176.300 -0.444 0.000 1.374 15 D CA 0.133 53.794 54.000 -0.565 0.000 1.496 15 D CB -0.210 40.262 40.800 -0.547 0.000 1.853 15 D HN 0.103 nan 8.370 nan 0.000 0.273 45 V N -1.507 118.353 119.914 -0.090 0.000 2.653 45 V HA 0.926 5.046 4.120 -0.000 0.000 0.298 45 V C -0.803 175.306 176.094 0.025 0.000 1.097 45 V CA -1.061 61.179 62.300 -0.100 0.000 0.908 45 V CB 1.023 32.860 31.823 0.023 0.000 1.024 45 V HN 1.237 nan 8.190 nan 0.000 0.435 46 Y N 1.801 122.095 120.300 -0.010 0.000 2.681 46 Y HA 0.044 4.594 4.550 0.000 0.000 0.021 46 Y C -0.376 175.568 175.900 0.073 0.000 1.956 46 Y CA -0.188 57.919 58.100 0.013 0.000 1.307 46 Y CB -0.134 38.342 38.460 0.027 0.000 1.974 46 Y HN 0.881 nan 8.280 nan 0.000 0.270 47 K N 3.943 124.479 120.400 0.228 0.000 2.471 47 K HA 0.709 5.029 4.320 -0.000 0.000 0.252 47 K C -0.621 176.161 176.600 0.305 0.000 0.938 47 K CA -0.949 55.475 56.287 0.229 0.000 0.796 47 K CB 2.427 35.010 32.500 0.139 0.000 1.161 47 K HN 0.359 nan 8.250 nan 0.000 0.425 48 K N -0.077 120.489 120.400 0.277 0.000 2.209 48 K HA 0.563 4.883 4.320 -0.000 0.000 0.252 48 K C -0.575 176.134 176.600 0.181 0.000 1.062 48 K CA -0.921 55.547 56.287 0.302 0.000 1.003 48 K CB 1.353 33.928 32.500 0.125 0.000 1.495 48 K HN 0.436 nan 8.250 nan 0.000 0.641 49 T N 0.617 115.240 114.554 0.115 0.000 2.841 49 T HA 0.530 4.880 4.350 -0.000 0.000 0.285 49 T C -1.030 173.641 174.700 -0.048 0.000 0.991 49 T CA -0.599 61.485 62.100 -0.026 0.000 0.966 49 T CB 0.453 69.266 68.868 -0.091 0.000 0.962 49 T HN 0.371 nan 8.240 nan 0.000 0.438 50 L N 3.930 125.103 121.223 -0.084 0.000 2.693 50 L HA 0.782 5.122 4.340 -0.000 0.000 0.253 50 L C -1.087 175.753 176.870 -0.050 0.000 1.155 50 L CA -1.103 53.699 54.840 -0.063 0.000 1.026 50 L CB 1.452 43.458 42.059 -0.088 0.000 1.817 50 L HN 0.738 nan 8.230 nan 0.000 0.556 51 F N 1.108 121.037 119.950 -0.034 0.000 2.716 51 F HA 0.358 4.885 4.527 -0.000 0.000 0.354 51 F C 0.067 175.872 175.800 0.009 0.000 1.168 51 F CA -1.087 56.924 58.000 0.018 0.000 1.045 51 F CB 1.224 40.267 39.000 0.071 0.000 1.311 51 F HN 0.114 nan 8.300 nan 0.000 0.477 52 V N 1.525 121.574 119.914 0.226 0.000 3.816 52 V HA 0.282 4.402 4.120 -0.000 0.000 0.281 52 V C 0.285 176.492 176.094 0.189 0.000 1.027 52 V CA 0.081 62.420 62.300 0.065 0.000 1.032 52 V CB 0.872 32.524 31.823 -0.286 0.000 1.226 52 V HN 0.809 nan 8.190 nan 0.000 0.448 53 E N -0.857 119.444 120.200 0.167 0.000 2.702 53 E HA 0.234 4.584 4.350 -0.000 0.000 0.225 53 E C -0.612 176.191 176.600 0.338 0.000 0.942 53 E CA -0.237 56.282 56.400 0.199 0.000 1.210 53 E CB 0.925 30.679 29.700 0.090 0.000 1.143 53 E HN 0.666 nan 8.360 nan 0.000 0.544 54 F N -0.472 119.535 119.950 0.094 0.000 2.399 54 F HA 0.437 4.964 4.527 0.000 0.000 0.328 54 F C 1.105 176.970 175.800 0.108 0.000 1.084 54 F CA -1.600 56.455 58.000 0.092 0.000 1.053 54 F CB 0.374 39.426 39.000 0.088 0.000 1.209 54 F HN -0.302 nan 8.300 nan 0.000 0.502 55 T N 1.117 115.765 114.554 0.157 0.000 3.584 55 T HA -0.020 4.330 4.350 -0.000 0.000 0.252 55 T C 0.105 174.786 174.700 -0.031 0.000 1.103 55 T CA -0.103 62.041 62.100 0.073 0.000 0.977 55 T CB -2.082 66.839 68.868 0.088 0.000 1.044 55 T HN 0.772 nan 8.240 nan 0.000 0.589 56 D N -0.221 120.009 120.400 -0.283 0.000 2.419 56 D HA -0.063 4.577 4.640 -0.000 0.000 0.236 56 D C 0.558 176.785 176.300 -0.121 0.000 1.165 56 D CA 0.313 54.088 54.000 -0.375 0.000 0.882 56 D CB 0.560 40.847 40.800 -0.856 0.000 1.201 56 D HN 0.281 nan 8.370 nan 0.000 0.443 57 H N 0.168 119.057 119.070 -0.302 0.000 3.017 57 H HA 0.384 4.940 4.556 -0.000 0.000 0.255 57 H C 0.539 175.617 175.328 -0.417 0.000 0.990 57 H CA 0.198 56.057 56.048 -0.315 0.000 1.205 57 H CB 0.448 30.073 29.762 -0.227 0.000 1.460 57 H HN 0.311 nan 8.280 nan 0.000 0.478 58 L N -1.530 119.439 121.223 -0.422 0.000 2.692 58 L HA 0.300 4.640 4.340 -0.000 0.000 0.213 58 L C -0.572 175.810 176.870 -0.813 0.000 1.546 58 L CA -0.301 54.000 54.840 -0.898 0.000 2.855 58 L CB 0.416 41.914 42.059 -0.935 0.000 2.652 58 L HN -0.022 nan 8.230 nan 0.000 0.901 59 F N 0.833 120.793 119.950 0.017 0.000 2.627 59 F HA 0.332 4.859 4.527 -0.000 0.000 0.344 59 F C -0.409 175.563 175.800 0.287 0.000 1.505 59 F CA -0.908 57.226 58.000 0.224 0.000 1.111 59 F CB -0.179 38.949 39.000 0.212 0.000 1.585 59 F HN 0.136 nan 8.300 nan 0.000 0.582 60 N N 1.901 120.817 118.700 0.359 0.000 2.321 60 N HA 0.515 5.255 4.740 -0.000 0.000 0.299 60 N C 0.025 175.779 175.510 0.406 0.000 1.048 60 N CA -0.755 52.477 53.050 0.303 0.000 0.836 60 N CB 2.636 41.207 38.487 0.140 0.000 1.269 60 N HN 0.487 nan 8.380 nan 0.000 0.486 61 I N -1.031 119.699 120.570 0.266 0.000 3.160 61 I HA 0.192 4.362 4.170 -0.000 0.000 0.311 61 I C -0.077 176.169 176.117 0.216 0.000 1.218 61 I CA -0.041 61.376 61.300 0.195 0.000 1.440 61 I CB 0.073 38.137 38.000 0.107 0.000 1.310 61 I HN 0.784 nan 8.210 nan 0.000 0.575 62 A N 4.059 126.984 122.820 0.175 0.000 2.294 62 A HA 0.529 4.849 4.320 -0.000 0.000 0.309 62 A C -0.905 176.746 177.584 0.112 0.000 1.002 62 A CA -0.955 51.176 52.037 0.158 0.000 1.043 62 A CB 0.307 19.438 19.000 0.219 0.000 1.358 62 A HN 0.747 nan 8.150 nan 0.000 0.361 63 K N 3.210 123.652 120.400 0.071 0.000 2.463 63 K HA 0.644 4.964 4.320 -0.000 0.000 0.255 63 K C -1.996 174.614 176.600 0.018 0.000 0.942 63 K CA -1.504 54.806 56.287 0.038 0.000 0.814 63 K CB 2.569 35.085 32.500 0.027 0.000 1.122 63 K HN 0.394 nan 8.250 nan 0.000 0.425 64 P HA 0.070 nan 4.420 nan 0.000 0.272 64 P C 0.208 177.428 177.300 -0.134 0.000 1.276 64 P CA 0.008 63.080 63.100 -0.048 0.000 0.871 64 P CB 0.539 32.216 31.700 -0.039 0.000 1.313 65 R N 0.259 120.692 120.500 -0.112 0.000 2.189 65 R HA 0.033 4.373 4.340 -0.000 0.000 0.223 65 R C -0.819 175.363 176.300 -0.198 0.000 1.092 65 R CA 0.509 56.512 56.100 -0.161 0.000 0.989 65 R CB -2.638 27.629 30.300 -0.055 0.000 0.876 65 R HN 0.174 nan 8.270 nan 0.000 0.457 66 P HA -0.224 nan 4.420 nan 0.000 0.221 66 P C -1.616 175.620 177.300 -0.108 0.000 1.160 66 P CA 2.027 65.081 63.100 -0.076 0.000 0.933 66 P CB -0.925 30.745 31.700 -0.050 0.000 0.793 67 P HA -0.026 nan 4.420 nan 0.000 0.310 67 P C 1.234 178.409 177.300 -0.208 0.000 1.384 67 P CA 0.061 63.049 63.100 -0.187 0.000 0.858 67 P CB -0.818 30.818 31.700 -0.107 0.000 2.156 68 W N -0.595 120.698 121.300 -0.012 0.000 2.279 68 W HA -0.149 4.511 4.660 -0.000 0.000 0.298 68 W C 0.436 176.980 176.519 0.041 0.000 1.228 68 W CA 0.471 57.789 57.345 -0.045 0.000 1.230 68 W CB -2.138 27.322 29.460 -0.001 0.000 1.138 68 W HN -0.011 nan 8.180 nan 0.000 0.532 69 M N 2.089 121.531 119.600 -0.263 0.000 2.427 69 M HA 0.140 4.620 4.480 -0.000 0.000 0.345 69 M C 1.230 177.569 176.300 0.065 0.000 1.653 69 M CA 1.302 56.531 55.300 -0.119 0.000 1.138 69 M CB 0.206 32.600 32.600 -0.344 0.000 1.995 69 M HN 0.030 nan 8.290 nan 0.000 0.459 70 G N 4.000 112.894 108.800 0.157 0.000 3.329 70 G HA2 0.494 4.454 3.960 -0.000 0.000 0.180 70 G HA3 0.494 4.454 3.960 -0.000 0.000 0.180 70 G C -0.340 174.526 174.900 -0.056 0.000 1.640 70 G CA -0.642 44.588 45.100 0.218 0.000 1.018 70 G HN 0.614 nan 8.290 nan 0.000 0.581 71 L N 0.870 121.916 121.223 -0.295 0.000 2.454 71 L HA 0.576 4.915 4.340 -0.000 0.000 0.284 71 L C -0.586 176.233 176.870 -0.086 0.000 1.139 71 L CA 0.596 55.229 54.840 -0.345 0.000 0.911 71 L CB -0.217 41.508 42.059 -0.556 0.000 1.262 71 L HN 0.101 nan 8.230 nan 0.000 0.453 72 L N 2.490 123.691 121.223 -0.036 0.000 2.580 72 L HA 0.537 4.877 4.340 -0.000 0.000 0.266 72 L C 0.564 177.436 176.870 0.004 0.000 0.955 72 L CA -0.529 54.302 54.840 -0.014 0.000 0.886 72 L CB 1.970 44.035 42.059 0.010 0.000 1.263 72 L HN 0.683 nan 8.230 nan 0.000 0.406 73 G N 3.237 112.027 108.800 -0.016 0.000 2.432 73 G HA2 0.317 4.277 3.960 -0.000 0.000 0.239 73 G HA3 0.317 4.277 3.960 -0.000 0.000 0.239 73 G C -2.580 172.334 174.900 0.024 0.000 1.291 73 G CA -0.721 44.392 45.100 0.021 0.000 0.863 73 G HN 0.280 nan 8.290 nan 0.000 0.560 74 P HA 0.064 nan 4.420 nan 0.000 0.264 74 P C 0.451 177.765 177.300 0.024 0.000 1.183 74 P CA 0.170 63.277 63.100 0.012 0.000 0.763 74 P CB 0.308 31.982 31.700 -0.043 0.000 0.807 75 T N 4.477 119.064 114.554 0.056 0.000 2.708 75 T HA 0.119 4.469 4.350 -0.000 0.000 0.271 75 T C 0.756 175.450 174.700 -0.010 0.000 0.985 75 T CA 0.230 62.374 62.100 0.073 0.000 1.229 75 T CB -1.058 67.919 68.868 0.180 0.000 0.934 75 T HN 0.280 nan 8.240 nan 0.000 0.522 76 I N 1.069 121.644 120.570 0.008 0.000 2.353 76 I HA 0.515 4.685 4.170 -0.000 0.000 0.293 76 I C -0.198 175.982 176.117 0.106 0.000 0.992 76 I CA -0.798 60.423 61.300 -0.131 0.000 1.268 76 I CB 1.127 38.988 38.000 -0.230 0.000 1.387 76 I HN 0.374 nan 8.210 nan 0.000 0.478 77 Q N 5.447 125.353 119.800 0.177 0.000 2.325 77 Q HA 0.749 5.089 4.340 -0.000 0.000 0.270 77 Q C -1.046 175.100 176.000 0.244 0.000 1.020 77 Q CA -0.910 55.002 55.803 0.181 0.000 0.785 77 Q CB 2.426 31.234 28.738 0.117 0.000 1.259 77 Q HN 0.940 nan 8.270 nan 0.000 0.452 78 A N 2.717 125.659 122.820 0.203 0.000 2.386 78 A HA 0.583 4.903 4.320 -0.000 0.000 0.311 78 A C -0.744 176.914 177.584 0.123 0.000 1.068 78 A CA -0.801 51.340 52.037 0.173 0.000 0.743 78 A CB 1.157 20.279 19.000 0.204 0.000 1.258 78 A HN 0.772 nan 8.150 nan 0.000 0.429 79 E N 1.019 121.282 120.200 0.106 0.000 2.250 79 E HA 0.448 4.798 4.350 -0.000 0.000 0.269 79 E C 1.053 177.716 176.600 0.106 0.000 1.018 79 E CA -0.359 56.098 56.400 0.094 0.000 0.873 79 E CB 1.021 30.771 29.700 0.085 0.000 1.134 79 E HN 0.704 nan 8.360 nan 0.000 0.403 80 V N -0.756 119.217 119.914 0.098 0.000 2.285 80 V HA -0.387 3.733 4.120 -0.000 0.000 0.260 80 V C 1.282 177.375 176.094 -0.002 0.000 1.089 80 V CA 1.820 64.153 62.300 0.056 0.000 1.082 80 V CB -1.388 30.491 31.823 0.093 0.000 0.681 80 V HN 0.786 nan 8.190 nan 0.000 0.452 81 Y N 0.157 120.475 120.300 0.030 0.000 2.485 81 Y HA 0.350 4.900 4.550 -0.000 0.000 0.260 81 Y C 1.415 177.339 175.900 0.039 0.000 1.173 81 Y CA -0.332 57.785 58.100 0.029 0.000 1.252 81 Y CB 0.219 38.692 38.460 0.022 0.000 1.123 81 Y HN 0.390 nan 8.280 nan 0.000 0.524 82 D N -0.264 120.229 120.400 0.155 0.000 2.506 82 D HA 0.321 4.961 4.640 -0.000 0.000 0.272 82 D C -0.255 176.116 176.300 0.118 0.000 1.214 82 D CA 0.234 54.309 54.000 0.125 0.000 1.067 82 D CB 1.629 42.491 40.800 0.104 0.000 1.117 82 D HN -0.020 nan 8.370 nan 0.000 0.578 83 T N -1.511 113.108 114.554 0.109 0.000 3.186 83 T HA 0.367 4.717 4.350 -0.000 0.000 0.320 83 T C -0.520 174.245 174.700 0.109 0.000 0.955 83 T CA -0.770 61.410 62.100 0.133 0.000 1.030 83 T CB 0.648 69.588 68.868 0.120 0.000 1.013 83 T HN 0.016 nan 8.240 nan 0.000 0.454 84 V N 3.200 123.222 119.914 0.179 0.000 2.481 84 V HA 0.553 4.673 4.120 -0.000 0.000 0.286 84 V C -0.178 175.965 176.094 0.082 0.000 1.042 84 V CA -0.576 61.794 62.300 0.118 0.000 0.928 84 V CB 1.864 33.836 31.823 0.247 0.000 0.986 84 V HN 0.809 nan 8.190 nan 0.000 0.462 85 V N 7.164 127.058 119.914 -0.035 0.000 2.276 85 V HA 0.392 4.512 4.120 -0.000 0.000 0.268 85 V C 0.004 176.084 176.094 -0.024 0.000 1.032 85 V CA -0.289 61.996 62.300 -0.025 0.000 0.810 85 V CB 0.980 32.813 31.823 0.017 0.000 1.060 85 V HN 0.668 nan 8.190 nan 0.000 0.446 86 I N 4.002 124.489 120.570 -0.137 0.000 2.556 86 I HA 0.298 4.468 4.170 -0.000 0.000 0.284 86 I C 0.687 176.794 176.117 -0.018 0.000 1.114 86 I CA 0.375 61.596 61.300 -0.132 0.000 1.418 86 I CB 1.137 38.853 38.000 -0.473 0.000 1.394 86 I HN 0.578 nan 8.210 nan 0.000 0.552 87 T N 5.092 119.678 114.554 0.054 0.000 2.892 87 T HA 0.467 4.817 4.350 -0.000 0.000 0.311 87 T C -0.701 173.999 174.700 0.000 0.000 1.033 87 T CA -0.734 61.361 62.100 -0.010 0.000 0.991 87 T CB 0.943 69.730 68.868 -0.136 0.000 0.981 87 T HN 0.494 nan 8.240 nan 0.000 0.457 88 L N 2.856 124.118 121.223 0.065 0.000 2.281 88 L HA 0.572 4.912 4.340 -0.000 0.000 0.285 88 L C 0.077 176.982 176.870 0.059 0.000 1.074 88 L CA -0.601 54.293 54.840 0.090 0.000 0.817 88 L CB 0.657 42.793 42.059 0.128 0.000 1.168 88 L HN 0.643 nan 8.230 nan 0.000 0.434 89 K N 5.268 125.703 120.400 0.058 0.000 2.264 89 K HA 0.220 4.540 4.320 -0.000 0.000 0.277 89 K C -0.411 176.255 176.600 0.111 0.000 1.067 89 K CA -0.267 56.054 56.287 0.056 0.000 0.900 89 K CB 0.529 33.039 32.500 0.018 0.000 1.124 89 K HN 0.729 nan 8.250 nan 0.000 0.469 90 N N 4.935 123.677 118.700 0.070 0.000 2.472 90 N HA 0.222 4.962 4.740 -0.000 0.000 0.277 90 N C -0.931 174.613 175.510 0.056 0.000 1.081 90 N CA -0.366 52.713 53.050 0.047 0.000 0.973 90 N CB 0.504 39.005 38.487 0.024 0.000 1.105 90 N HN 0.461 nan 8.380 nan 0.000 0.470 91 M N 2.561 122.180 119.600 0.031 0.000 2.098 91 M HA 0.629 5.109 4.480 -0.000 0.000 0.265 91 M C -1.590 174.683 176.300 -0.046 0.000 0.940 91 M CA -0.789 54.516 55.300 0.007 0.000 1.007 91 M CB 1.403 34.025 32.600 0.037 0.000 1.823 91 M HN 0.470 nan 8.290 nan 0.000 0.453 92 A N 1.404 124.192 122.820 -0.052 0.000 2.569 92 A HA 0.581 4.901 4.320 -0.000 0.000 0.292 92 A C 0.270 177.813 177.584 -0.070 0.000 1.032 92 A CA -0.115 51.868 52.037 -0.090 0.000 0.669 92 A CB 0.765 19.723 19.000 -0.070 0.000 1.290 92 A HN 0.965 nan 8.150 nan 0.000 0.422 93 S N -0.266 115.350 115.700 -0.141 0.000 2.603 93 S HA 0.062 4.532 4.470 -0.000 0.000 0.229 93 S C 0.448 175.021 174.600 -0.045 0.000 0.972 93 S CA 1.146 59.282 58.200 -0.106 0.000 0.935 93 S CB -0.628 62.469 63.200 -0.172 0.000 0.769 93 S HN 0.775 nan 8.310 nan 0.000 0.536 94 H N 2.379 121.403 119.070 -0.077 0.000 2.463 94 H HA 0.421 4.977 4.556 -0.000 0.000 0.332 94 H C -2.674 172.665 175.328 0.017 0.000 1.127 94 H CA -2.340 53.697 56.048 -0.018 0.000 1.238 94 H CB 1.484 31.216 29.762 -0.050 0.000 1.478 94 H HN 0.148 nan 8.280 nan 0.000 0.499 95 P HA 0.044 nan 4.420 nan 0.000 0.284 95 P C -1.230 176.158 177.300 0.146 0.000 1.343 95 P CA -0.278 62.943 63.100 0.202 0.000 0.826 95 P CB 0.624 32.440 31.700 0.193 0.000 0.956 96 V N 1.356 121.308 119.914 0.063 0.000 2.656 96 V HA 0.739 4.859 4.120 -0.000 0.000 0.307 96 V C 0.416 176.522 176.094 0.020 0.000 1.051 96 V CA -0.857 61.425 62.300 -0.029 0.000 0.893 96 V CB 1.440 33.152 31.823 -0.184 0.000 0.999 96 V HN 0.569 nan 8.190 nan 0.000 0.426 97 S N 5.278 121.004 115.700 0.044 0.000 2.690 97 S HA 0.837 5.307 4.470 -0.000 0.000 0.285 97 S C -0.525 174.141 174.600 0.110 0.000 1.135 97 S CA -0.759 57.503 58.200 0.103 0.000 1.020 97 S CB 1.785 65.037 63.200 0.087 0.000 1.159 97 S HN 1.424 nan 8.310 nan 0.000 0.534 98 L N 1.441 122.720 121.223 0.094 0.000 2.543 98 L HA 0.473 4.813 4.340 -0.000 0.000 0.265 98 L C -1.754 175.178 176.870 0.103 0.000 0.945 98 L CA -0.181 54.668 54.840 0.015 0.000 0.869 98 L CB 1.523 43.331 42.059 -0.419 0.000 1.294 98 L HN 1.190 nan 8.230 nan 0.000 0.405 99 H N 3.722 122.908 119.070 0.194 0.000 2.954 99 H HA 0.737 5.293 4.556 0.000 0.000 0.361 99 H C -1.452 174.096 175.328 0.367 0.000 1.122 99 H CA -0.151 56.056 56.048 0.265 0.000 1.217 99 H CB 2.310 32.202 29.762 0.216 0.000 1.776 99 H HN 0.886 nan 8.280 nan 0.000 0.533 100 A N 3.676 126.698 122.820 0.337 0.000 2.298 100 A HA 0.725 5.045 4.320 -0.000 0.000 0.302 100 A C -0.884 176.589 177.584 -0.185 0.000 1.177 100 A CA -0.445 51.576 52.037 -0.027 0.000 0.912 100 A CB 1.544 20.108 19.000 -0.727 0.000 1.331 100 A HN 0.401 nan 8.150 nan 0.000 0.504 101 V N -2.099 117.701 119.914 -0.190 0.000 3.181 101 V HA 0.612 4.732 4.120 -0.000 0.000 0.308 101 V C 1.040 176.842 176.094 -0.488 0.000 1.214 101 V CA 0.719 62.882 62.300 -0.229 0.000 1.053 101 V CB 1.762 33.552 31.823 -0.054 0.000 1.069 101 V HN 2.331 nan 8.190 nan 0.000 0.441 102 G N 1.988 110.353 108.800 -0.725 0.000 2.205 102 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.269 102 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.269 102 G C -0.074 174.422 174.900 -0.673 0.000 0.977 102 G CA 0.722 45.081 45.100 -1.236 0.000 0.652 102 G HN 1.116 nan 8.290 nan 0.000 0.539 103 V N 0.110 119.700 119.914 -0.539 0.000 3.040 103 V HA 0.818 4.938 4.120 -0.000 0.000 0.312 103 V C 0.502 176.216 176.094 -0.634 0.000 1.115 103 V CA -0.043 61.975 62.300 -0.471 0.000 0.998 103 V CB 2.140 33.664 31.823 -0.498 0.000 1.042 103 V HN 0.986 nan 8.190 nan 0.000 0.433 104 S N 2.524 117.896 115.700 -0.546 0.000 2.651 104 S HA 0.927 5.397 4.470 -0.000 0.000 0.291 104 S C -1.082 173.168 174.600 -0.583 0.000 1.141 104 S CA -0.321 57.475 58.200 -0.674 0.000 1.027 104 S CB 1.774 64.717 63.200 -0.428 0.000 1.043 104 S HN 0.971 nan 8.310 nan 0.000 0.530 105 Y N -2.874 117.313 120.300 -0.189 0.000 2.788 105 Y HA 0.702 5.252 4.550 -0.000 0.000 0.335 105 Y C -1.718 174.078 175.900 -0.174 0.000 1.287 105 Y CA -2.370 55.676 58.100 -0.089 0.000 1.068 105 Y CB -0.211 38.314 38.460 0.109 0.000 1.340 105 Y HN 0.703 nan 8.280 nan 0.000 0.449 106 W N 2.284 123.805 121.300 0.369 0.000 2.359 106 W HA 0.513 5.173 4.660 -0.000 0.000 0.344 106 W C 1.235 177.885 176.519 0.219 0.000 1.170 106 W CA -0.705 56.777 57.345 0.229 0.000 1.296 106 W CB 1.126 30.674 29.460 0.147 0.000 1.197 106 W HN 0.660 nan 8.180 nan 0.000 0.618 107 K N 0.361 121.002 120.400 0.402 0.000 2.519 107 K HA -0.017 4.303 4.320 -0.000 0.000 0.196 107 K C 1.164 177.873 176.600 0.182 0.000 1.041 107 K CA 1.217 57.650 56.287 0.244 0.000 0.954 107 K CB -0.356 32.250 32.500 0.176 0.000 0.774 107 K HN 0.428 nan 8.250 nan 0.000 0.480 108 A N 0.656 123.617 122.820 0.235 0.000 2.327 108 A HA 0.198 4.518 4.320 -0.000 0.000 0.228 108 A C 0.786 178.445 177.584 0.125 0.000 1.275 108 A CA -0.183 51.935 52.037 0.135 0.000 0.875 108 A CB 0.021 19.070 19.000 0.082 0.000 0.925 108 A HN 0.272 nan 8.150 nan 0.000 0.493 109 S N -2.027 113.761 115.700 0.147 0.000 4.057 109 S HA 0.389 4.859 4.470 -0.000 0.000 0.197 109 S C 0.850 175.437 174.600 -0.021 0.000 1.154 109 S CA 0.256 58.521 58.200 0.108 0.000 1.556 109 S CB 0.307 63.668 63.200 0.269 0.000 1.405 109 S HN 0.579 nan 8.310 nan 0.000 0.786 110 E N -0.197 119.708 120.200 -0.490 0.000 4.540 110 E HA -0.299 4.051 4.350 -0.000 0.000 0.175 110 E C 0.611 177.119 176.600 -0.153 0.000 1.236 110 E CA 1.431 57.480 56.400 -0.584 0.000 2.396 110 E CB -1.789 27.835 29.700 -0.126 0.000 1.797 110 E HN 1.390 nan 8.360 nan 0.000 0.437 111 G N 0.600 109.440 108.800 0.066 0.000 2.182 111 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.248 111 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.248 111 G C -0.129 174.714 174.900 -0.095 0.000 1.042 111 G CA 0.813 46.018 45.100 0.175 0.000 0.775 111 G HN 1.201 nan 8.290 nan 0.000 0.501 112 A N -0.181 122.540 122.820 -0.164 0.000 2.375 112 A HA 0.705 5.025 4.320 -0.000 0.000 0.291 112 A C -0.008 177.620 177.584 0.074 0.000 1.160 112 A CA -0.437 51.415 52.037 -0.310 0.000 0.747 112 A CB 1.187 19.957 19.000 -0.384 0.000 1.170 112 A HN 0.233 nan 8.150 nan 0.000 0.458 113 E N 1.828 122.062 120.200 0.057 0.000 2.313 113 E HA 0.570 4.920 4.350 -0.000 0.000 0.276 113 E C -1.227 175.604 176.600 0.385 0.000 1.031 113 E CA 0.388 56.894 56.400 0.175 0.000 0.857 113 E CB 0.916 30.678 29.700 0.104 0.000 1.040 113 E HN 0.808 nan 8.360 nan 0.000 0.408 114 Y N -0.126 120.193 120.300 0.033 0.000 2.974 114 Y HA -0.026 4.524 4.550 0.000 0.000 0.415 114 Y C -1.356 174.565 175.900 0.034 0.000 1.094 114 Y CA -1.277 56.850 58.100 0.045 0.000 1.416 114 Y CB 0.017 38.517 38.460 0.066 0.000 1.604 114 Y HN 0.348 nan 8.280 nan 0.000 0.532 115 D N 1.982 122.240 120.400 -0.236 0.000 2.551 115 D HA 0.025 4.665 4.640 -0.000 0.000 0.223 115 D C -0.016 176.003 176.300 -0.467 0.000 1.144 115 D CA 0.131 53.959 54.000 -0.287 0.000 1.025 115 D CB 0.124 40.866 40.800 -0.097 0.000 1.085 115 D HN 0.676 nan 8.370 nan 0.000 0.506 116 D N 1.533 121.479 120.400 -0.758 0.000 2.652 116 D HA -0.076 4.564 4.640 -0.000 0.000 0.247 116 D C 0.982 177.163 176.300 -0.199 0.000 1.232 116 D CA -0.295 53.420 54.000 -0.475 0.000 0.863 116 D CB 0.603 41.135 40.800 -0.446 0.000 1.023 116 D HN 0.261 nan 8.370 nan 0.000 0.474 117 Q N 0.138 119.844 119.800 -0.157 0.000 2.234 117 Q HA -0.291 4.049 4.340 -0.000 0.000 0.178 117 Q C -0.197 175.765 176.000 -0.063 0.000 2.907 117 Q CA 3.148 58.904 55.803 -0.079 0.000 0.208 117 Q CB -2.289 26.424 28.738 -0.041 0.000 0.209 117 Q HN 0.811 nan 8.270 nan 0.000 0.389 118 T N -0.722 113.798 114.554 -0.056 0.000 0.622 118 T HA -0.092 4.258 4.350 -0.000 0.000 0.765 118 T C 0.385 175.068 174.700 -0.028 0.000 0.991 118 T CA 0.658 62.736 62.100 -0.038 0.000 4.034 118 T CB -1.384 67.448 68.868 -0.060 0.000 2.275 118 T HN 1.195 nan 8.240 nan 0.000 0.392 119 S N 2.659 118.351 115.700 -0.013 0.000 2.650 119 S HA 0.118 4.588 4.470 -0.000 0.000 0.251 119 S C 1.433 176.025 174.600 -0.013 0.000 1.325 119 S CA -0.209 57.984 58.200 -0.012 0.000 0.967 119 S CB 0.582 63.778 63.200 -0.007 0.000 1.000 119 S HN 0.776 nan 8.310 nan 0.000 0.584 120 Q N 0.771 120.565 119.800 -0.011 0.000 1.985 120 Q HA -0.125 4.215 4.340 -0.000 0.000 0.207 120 Q C 2.314 178.309 176.000 -0.009 0.000 0.996 120 Q CA 1.957 57.755 55.803 -0.008 0.000 0.851 120 Q CB -0.530 28.205 28.738 -0.005 0.000 0.921 120 Q HN 0.754 nan 8.270 nan 0.000 0.418 121 R N 0.161 120.653 120.500 -0.013 0.000 2.285 121 R HA -0.051 4.289 4.340 -0.000 0.000 0.213 121 R C 1.917 178.200 176.300 -0.029 0.000 1.068 121 R CA 0.719 56.805 56.100 -0.023 0.000 1.004 121 R CB 0.107 30.393 30.300 -0.023 0.000 0.873 121 R HN 0.361 nan 8.270 nan 0.000 0.467 122 E N -0.348 119.842 120.200 -0.017 0.000 2.435 122 E HA -0.068 4.282 4.350 -0.000 0.000 0.195 122 E C 1.236 177.825 176.600 -0.018 0.000 1.029 122 E CA 0.526 56.922 56.400 -0.006 0.000 0.865 122 E CB 0.343 30.050 29.700 0.012 0.000 0.833 122 E HN 0.180 nan 8.360 nan 0.000 0.510 123 K N 0.397 120.780 120.400 -0.028 0.000 2.334 123 K HA 0.025 4.345 4.320 -0.000 0.000 0.195 123 K C 1.386 177.970 176.600 -0.026 0.000 1.045 123 K CA 0.168 56.441 56.287 -0.023 0.000 1.004 123 K CB 0.377 32.867 32.500 -0.016 0.000 0.837 123 K HN 0.032 nan 8.250 nan 0.000 0.510 124 E N 1.240 121.398 120.200 -0.070 0.000 2.401 124 E HA -0.189 4.161 4.350 -0.000 0.000 0.199 124 E C 0.955 177.296 176.600 -0.433 0.000 1.023 124 E CA 1.394 57.700 56.400 -0.156 0.000 0.859 124 E CB 0.031 29.603 29.700 -0.212 0.000 0.780 124 E HN 0.413 nan 8.360 nan 0.000 0.523 125 D N 0.274 120.449 120.400 -0.375 0.000 2.234 125 D HA -0.152 4.488 4.640 -0.000 0.000 0.205 125 D C 1.158 177.466 176.300 0.014 0.000 0.962 125 D CA 0.625 54.444 54.000 -0.303 0.000 0.855 125 D CB -0.126 40.628 40.800 -0.076 0.000 0.951 125 D HN -0.021 nan 8.370 nan 0.000 0.500 126 D N 0.239 120.645 120.400 0.009 0.000 2.219 126 D HA 0.000 4.640 4.640 -0.000 0.000 0.205 126 D C 0.141 176.486 176.300 0.075 0.000 0.970 126 D CA 0.963 54.992 54.000 0.049 0.000 0.851 126 D CB 0.190 41.014 40.800 0.041 0.000 0.943 126 D HN 0.291 nan 8.370 nan 0.000 0.488 127 K N 0.116 120.585 120.400 0.117 0.000 2.656 127 K HA 0.298 4.618 4.320 -0.000 0.000 0.253 127 K C -1.344 175.378 176.600 0.202 0.000 1.002 127 K CA -0.377 56.017 56.287 0.179 0.000 0.880 127 K CB 3.221 35.850 32.500 0.215 0.000 1.232 127 K HN -0.300 nan 8.250 nan 0.000 0.456 128 V N 5.442 125.420 119.914 0.108 0.000 2.352 128 V HA 0.187 4.307 4.120 -0.000 0.000 0.253 128 V C 0.149 176.303 176.094 0.100 0.000 1.083 128 V CA -0.413 61.863 62.300 -0.040 0.000 0.993 128 V CB -1.075 30.755 31.823 0.012 0.000 1.111 128 V HN 0.550 nan 8.190 nan 0.000 0.490 129 F N 6.130 126.090 119.950 0.016 0.000 2.646 129 F HA 0.107 4.634 4.527 -0.000 0.000 0.363 129 F C -1.298 174.517 175.800 0.026 0.000 1.143 129 F CA -1.962 56.050 58.000 0.019 0.000 1.356 129 F CB -0.220 38.784 39.000 0.007 0.000 1.055 129 F HN 0.301 nan 8.300 nan 0.000 0.606 130 P HA 0.014 nan 4.420 nan 0.000 0.261 130 P C 0.501 177.850 177.300 0.082 0.000 1.203 130 P CA 0.689 63.858 63.100 0.115 0.000 0.767 130 P CB 0.495 32.251 31.700 0.094 0.000 0.785 131 G N 2.752 111.583 108.800 0.052 0.000 2.225 131 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.264 131 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.264 131 G C 0.633 175.556 174.900 0.039 0.000 1.060 131 G CA -0.124 45.002 45.100 0.043 0.000 0.833 131 G HN 0.766 nan 8.290 nan 0.000 0.498 132 G N -1.147 107.661 108.800 0.014 0.000 3.142 132 G HA2 0.703 4.663 3.960 -0.000 0.000 0.178 132 G HA3 0.703 4.663 3.960 -0.000 0.000 0.178 132 G C 0.432 175.303 174.900 -0.048 0.000 1.941 132 G CA 0.795 45.863 45.100 -0.053 0.000 0.902 132 G HN 1.737 nan 8.290 nan 0.000 0.517 133 S N -1.647 114.014 115.700 -0.066 0.000 3.091 133 S HA 0.226 4.696 4.470 -0.000 0.000 0.241 133 S C -1.538 173.056 174.600 -0.010 0.000 0.549 133 S CA -0.432 57.743 58.200 -0.042 0.000 0.659 133 S CB -0.832 62.325 63.200 -0.072 0.000 0.828 133 S HN 0.990 nan 8.310 nan 0.000 0.660 134 H N 2.030 121.041 119.070 -0.098 0.000 3.079 134 H HA 0.439 4.995 4.556 -0.000 0.000 0.356 134 H C -0.706 174.572 175.328 -0.083 0.000 1.221 134 H CA -0.371 55.596 56.048 -0.135 0.000 1.185 134 H CB 1.694 31.346 29.762 -0.182 0.000 1.882 134 H HN 0.608 nan 8.280 nan 0.000 0.543 135 T N 2.665 116.772 114.554 -0.745 0.000 2.849 135 T HA 0.263 4.613 4.350 -0.000 0.000 0.284 135 T C -0.912 173.305 174.700 -0.805 0.000 1.004 135 T CA -0.086 61.682 62.100 -0.553 0.000 1.021 135 T CB 0.579 69.215 68.868 -0.386 0.000 1.013 135 T HN 0.291 nan 8.240 nan 0.000 0.527 136 Y N 0.210 120.295 120.300 -0.359 0.000 2.386 136 Y HA 0.431 4.981 4.550 0.000 0.000 0.334 136 Y C -0.183 175.642 175.900 -0.125 0.000 1.002 136 Y CA -1.174 56.759 58.100 -0.277 0.000 1.068 136 Y CB 1.734 39.952 38.460 -0.403 0.000 1.203 136 Y HN 0.484 nan 8.280 nan 0.000 0.443 137 V N 0.648 120.689 119.914 0.211 0.000 2.320 137 V HA 0.491 4.611 4.120 -0.000 0.000 0.265 137 V C -1.339 175.168 176.094 0.688 0.000 1.048 137 V CA -0.633 61.872 62.300 0.341 0.000 0.865 137 V CB -0.088 31.902 31.823 0.280 0.000 1.043 137 V HN 0.618 nan 8.190 nan 0.000 0.474 138 W N 3.387 124.837 121.300 0.251 0.000 2.600 138 W HA 0.726 5.386 4.660 -0.000 0.000 0.325 138 W C -0.152 176.479 176.519 0.187 0.000 1.034 138 W CA -0.832 56.670 57.345 0.262 0.000 1.226 138 W CB 1.877 31.473 29.460 0.227 0.000 1.379 138 W HN 0.586 nan 8.180 nan 0.000 0.466 139 Q N 1.674 121.644 119.800 0.282 0.000 2.356 139 Q HA 0.594 4.934 4.340 -0.000 0.000 0.270 139 Q C -0.726 175.283 176.000 0.014 0.000 1.058 139 Q CA -1.000 54.885 55.803 0.138 0.000 0.802 139 Q CB 2.971 31.761 28.738 0.087 0.000 1.303 139 Q HN 0.291 nan 8.270 nan 0.000 0.444 140 V N 1.311 121.235 119.914 0.017 0.000 2.347 140 V HA 0.549 4.669 4.120 -0.000 0.000 0.280 140 V C -0.198 175.829 176.094 -0.111 0.000 1.021 140 V CA -0.789 61.481 62.300 -0.050 0.000 0.847 140 V CB 0.023 31.844 31.823 -0.004 0.000 0.990 140 V HN 0.606 nan 8.190 nan 0.000 0.444 141 L N 2.819 123.947 121.223 -0.159 0.000 2.569 141 L HA 0.633 4.973 4.340 -0.000 0.000 0.247 141 L C 1.730 178.444 176.870 -0.260 0.000 1.135 141 L CA -0.943 53.767 54.840 -0.216 0.000 0.812 141 L CB 0.183 42.132 42.059 -0.183 0.000 1.431 141 L HN 0.495 nan 8.230 nan 0.000 0.499 142 K N 0.439 120.656 120.400 -0.305 0.000 2.057 142 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 142 K C 1.688 178.205 176.600 -0.139 0.000 1.049 142 K CA 1.569 57.709 56.287 -0.245 0.000 0.931 142 K CB -0.087 32.294 32.500 -0.198 0.000 0.714 142 K HN 0.573 nan 8.250 nan 0.000 0.440 143 E N -0.096 120.026 120.200 -0.130 0.000 2.401 143 E HA -0.137 4.213 4.350 -0.000 0.000 0.199 143 E C 0.450 176.990 176.600 -0.100 0.000 1.023 143 E CA 1.232 57.570 56.400 -0.103 0.000 0.859 143 E CB -0.193 29.442 29.700 -0.108 0.000 0.780 143 E HN 0.610 nan 8.360 nan 0.000 0.523 144 N N -0.704 117.931 118.700 -0.108 0.000 2.194 144 N HA 0.085 4.825 4.740 -0.000 0.000 0.231 144 N C 0.636 176.130 175.510 -0.026 0.000 1.247 144 N CA -0.324 52.675 53.050 -0.085 0.000 0.884 144 N CB 0.863 39.263 38.487 -0.145 0.000 1.146 144 N HN -0.072 nan 8.380 nan 0.000 0.516 145 G N 2.005 110.782 108.800 -0.038 0.000 2.616 145 G HA2 0.378 4.338 3.960 -0.000 0.000 0.268 145 G HA3 0.378 4.338 3.960 -0.000 0.000 0.268 145 G C -2.449 172.457 174.900 0.011 0.000 1.213 145 G CA -0.837 44.260 45.100 -0.005 0.000 0.926 145 G HN 0.064 nan 8.290 nan 0.000 0.523 146 P HA 0.271 nan 4.420 nan 0.000 0.288 146 P C -0.275 177.024 177.300 -0.002 0.000 1.267 146 P CA -0.672 62.431 63.100 0.005 0.000 0.815 146 P CB 1.276 32.971 31.700 -0.008 0.000 0.989 147 M N 2.033 121.629 119.600 -0.005 0.000 2.248 147 M HA 0.079 4.559 4.480 -0.000 0.000 0.337 147 M C 1.827 178.123 176.300 -0.006 0.000 1.121 147 M CA 0.030 55.326 55.300 -0.007 0.000 1.155 147 M CB 0.005 32.599 32.600 -0.010 0.000 1.514 147 M HN 0.651 nan 8.290 nan 0.000 0.452 148 A N 3.256 126.074 122.820 -0.004 0.000 1.883 148 A HA -0.221 4.099 4.320 -0.000 0.000 0.232 148 A C 0.946 178.528 177.584 -0.004 0.000 1.671 148 A CA 2.790 54.825 52.037 -0.003 0.000 0.748 148 A CB -1.087 17.911 19.000 -0.003 0.000 0.850 148 A HN 0.891 nan 8.150 nan 0.000 0.488 149 S N 0.049 115.745 115.700 -0.006 0.000 2.718 149 S HA 0.583 5.053 4.470 -0.000 0.000 0.294 149 S C -0.923 173.673 174.600 -0.006 0.000 1.157 149 S CA -0.009 58.187 58.200 -0.006 0.000 1.121 149 S CB 1.348 64.543 63.200 -0.007 0.000 1.015 149 S HN 0.892 nan 8.310 nan 0.000 0.479 150 D N 0.359 120.755 120.400 -0.006 0.000 2.809 150 D HA 0.317 4.957 4.640 -0.000 0.000 0.336 150 D C -3.288 173.009 176.300 -0.005 0.000 1.367 150 D CA -1.120 52.877 54.000 -0.005 0.000 0.815 150 D CB -0.604 40.190 40.800 -0.010 0.000 1.381 150 D HN 0.240 nan 8.370 nan 0.000 0.471 151 P HA -0.099 nan 4.420 nan 0.000 0.255 151 P C 1.382 178.672 177.300 -0.017 0.000 1.123 151 P CA -0.023 63.078 63.100 0.001 0.000 0.766 151 P CB 0.213 31.912 31.700 -0.001 0.000 0.705 152 L N 3.190 124.392 121.223 -0.034 0.000 2.137 152 L HA -0.166 4.174 4.340 -0.000 0.000 0.213 152 L C 0.444 177.292 176.870 -0.036 0.000 1.085 152 L CA 2.054 56.863 54.840 -0.051 0.000 0.760 152 L CB -0.244 41.749 42.059 -0.110 0.000 0.893 152 L HN 0.443 nan 8.230 nan 0.000 0.434 153 c N 0.026 118.616 118.600 -0.018 0.000 2.599 153 c HA 0.397 4.967 4.570 -0.000 0.000 0.354 153 c C 0.055 174.139 174.090 -0.011 0.000 1.092 153 c CA -1.266 55.059 56.329 -0.006 0.000 1.280 153 c CB 0.412 42.932 42.510 0.017 0.000 1.829 153 c HN 0.295 nan 8.230 nan 0.000 0.454 154 L N 4.922 126.077 121.223 -0.112 0.000 2.380 154 L HA 0.356 4.696 4.340 -0.000 0.000 0.273 154 L C 0.799 177.465 176.870 -0.339 0.000 1.138 154 L CA 0.333 55.009 54.840 -0.275 0.000 0.832 154 L CB 1.668 43.439 42.059 -0.479 0.000 1.124 154 L HN 0.796 nan 8.230 nan 0.000 0.454 155 T N 2.180 116.575 114.554 -0.264 0.000 2.751 155 T HA 0.301 4.651 4.350 -0.000 0.000 0.290 155 T C -0.693 173.956 174.700 -0.086 0.000 0.919 155 T CA -0.017 62.057 62.100 -0.043 0.000 1.136 155 T CB -0.273 68.697 68.868 0.170 0.000 0.875 155 T HN 0.306 nan 8.240 nan 0.000 0.532 156 Y N 0.622 121.117 120.300 0.326 0.000 2.544 156 Y HA 0.500 5.050 4.550 0.000 0.000 0.342 156 Y C 0.411 176.392 175.900 0.135 0.000 1.062 156 Y CA -1.444 56.935 58.100 0.464 0.000 1.023 156 Y CB 2.296 40.915 38.460 0.265 0.000 1.308 156 Y HN 0.800 nan 8.280 nan 0.000 0.457 157 S N 0.633 116.419 115.700 0.143 0.000 2.689 157 S HA 0.697 5.167 4.470 -0.000 0.000 0.306 157 S C -1.522 173.093 174.600 0.024 0.000 1.104 157 S CA -0.763 57.340 58.200 -0.163 0.000 0.973 157 S CB 1.452 64.345 63.200 -0.513 0.000 1.121 157 S HN 0.583 nan 8.310 nan 0.000 0.523 158 Y N 0.494 120.789 120.300 -0.008 0.000 2.326 158 Y HA 0.792 5.342 4.550 0.000 0.000 0.331 158 Y C -0.696 175.216 175.900 0.020 0.000 0.962 158 Y CA -1.537 56.600 58.100 0.062 0.000 1.167 158 Y CB 0.285 38.873 38.460 0.213 0.000 1.148 158 Y HN 0.637 nan 8.280 nan 0.000 0.463 159 L N 2.345 123.705 121.223 0.228 0.000 2.642 159 L HA 0.754 5.094 4.340 -0.000 0.000 0.229 159 L C -0.191 176.903 176.870 0.374 0.000 1.179 159 L CA -0.366 54.602 54.840 0.213 0.000 0.834 159 L CB 1.633 43.763 42.059 0.118 0.000 1.515 159 L HN 0.797 nan 8.230 nan 0.000 0.512 160 S N 0.336 116.240 115.700 0.341 0.000 2.677 160 S HA 0.456 4.926 4.470 -0.000 0.000 0.283 160 S C -1.423 173.353 174.600 0.293 0.000 1.159 160 S CA -0.580 57.806 58.200 0.309 0.000 1.001 160 S CB -0.007 63.331 63.200 0.230 0.000 1.032 160 S HN 0.897 nan 8.310 nan 0.000 0.487 161 H N 4.533 123.730 119.070 0.211 0.000 3.078 161 H HA 0.618 5.174 4.556 -0.000 0.000 0.319 161 H C -1.069 174.344 175.328 0.142 0.000 0.995 161 H CA -0.705 55.447 56.048 0.172 0.000 1.417 161 H CB 0.839 30.722 29.762 0.201 0.000 1.598 161 H HN 0.399 nan 8.280 nan 0.000 0.515 162 V N 3.029 123.041 119.914 0.164 0.000 2.870 162 V HA 0.011 4.131 4.120 -0.000 0.000 0.232 162 V C 0.256 176.471 176.094 0.201 0.000 1.161 162 V CA 1.042 63.425 62.300 0.137 0.000 1.204 162 V CB 0.241 32.138 31.823 0.122 0.000 1.003 162 V HN 0.724 nan 8.190 nan 0.000 0.499 163 D N 0.286 120.803 120.400 0.195 0.000 2.477 163 D HA 0.227 4.867 4.640 -0.000 0.000 0.239 163 D C 0.908 177.317 176.300 0.181 0.000 1.102 163 D CA -0.128 53.984 54.000 0.187 0.000 0.901 163 D CB 0.980 41.894 40.800 0.191 0.000 1.026 163 D HN 0.139 nan 8.370 nan 0.000 0.515 164 L N 3.409 124.739 121.223 0.179 0.000 1.997 164 L HA -0.270 4.070 4.340 -0.000 0.000 0.216 164 L C 1.894 178.827 176.870 0.106 0.000 1.074 164 L CA 1.523 56.444 54.840 0.136 0.000 0.763 164 L CB -0.041 42.032 42.059 0.023 0.000 0.890 164 L HN 0.323 nan 8.230 nan 0.000 0.434 165 V N -0.474 119.496 119.914 0.093 0.000 2.287 165 V HA -0.358 3.762 4.120 -0.000 0.000 0.248 165 V C 2.496 178.661 176.094 0.119 0.000 1.053 165 V CA 2.339 64.690 62.300 0.086 0.000 1.027 165 V CB -0.694 31.173 31.823 0.073 0.000 0.646 165 V HN 0.449 nan 8.190 nan 0.000 0.447 166 K N -0.071 120.425 120.400 0.160 0.000 1.984 166 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 166 K C 1.960 178.692 176.600 0.221 0.000 1.046 166 K CA 1.770 58.201 56.287 0.239 0.000 0.934 166 K CB -0.319 32.382 32.500 0.335 0.000 0.717 166 K HN 0.424 nan 8.250 nan 0.000 0.438 167 D N 0.932 121.407 120.400 0.124 0.000 2.239 167 D HA -0.204 4.436 4.640 -0.000 0.000 0.202 167 D C 1.739 178.078 176.300 0.065 0.000 0.993 167 D CA 0.898 54.895 54.000 -0.006 0.000 0.874 167 D CB 0.013 40.828 40.800 0.026 0.000 0.922 167 D HN 0.211 nan 8.370 nan 0.000 0.464 168 L N 0.042 121.328 121.223 0.104 0.000 2.117 168 L HA 0.012 4.352 4.340 -0.000 0.000 0.200 168 L C 1.985 178.936 176.870 0.135 0.000 1.110 168 L CA 0.486 55.378 54.840 0.087 0.000 0.774 168 L CB -0.193 41.887 42.059 0.036 0.000 0.934 168 L HN -0.110 nan 8.230 nan 0.000 0.456 169 N N -0.712 118.069 118.700 0.135 0.000 2.133 169 N HA -0.269 4.471 4.740 -0.000 0.000 0.193 169 N C 1.860 177.576 175.510 0.344 0.000 1.012 169 N CA 1.659 54.838 53.050 0.215 0.000 0.871 169 N CB -0.133 38.451 38.487 0.163 0.000 1.011 169 N HN 0.290 nan 8.380 nan 0.000 0.435 170 S N -0.655 115.231 115.700 0.310 0.000 2.369 170 S HA -0.139 4.331 4.470 -0.000 0.000 0.225 170 S C 1.366 176.145 174.600 0.299 0.000 1.043 170 S CA 1.860 60.281 58.200 0.368 0.000 1.074 170 S CB -0.228 63.215 63.200 0.404 0.000 0.962 170 S HN 0.718 nan 8.310 nan 0.000 0.433 171 G N -0.564 108.396 108.800 0.267 0.000 3.034 171 G HA2 0.024 3.984 3.960 -0.000 0.000 0.222 171 G HA3 0.024 3.984 3.960 -0.000 0.000 0.222 171 G C -0.557 174.453 174.900 0.183 0.000 0.980 171 G CA -0.635 44.624 45.100 0.265 0.000 1.008 171 G HN 0.344 nan 8.290 nan 0.000 0.632 172 L N 1.425 122.743 121.223 0.159 0.000 2.270 172 L HA 0.818 5.158 4.340 -0.000 0.000 0.286 172 L C -0.210 176.878 176.870 0.362 0.000 1.059 172 L CA -0.834 54.145 54.840 0.232 0.000 0.839 172 L CB 1.196 43.253 42.059 -0.003 0.000 1.221 172 L HN 0.242 nan 8.230 nan 0.000 0.431 173 I N 2.242 123.044 120.570 0.386 0.000 2.753 173 I HA 0.751 4.921 4.170 -0.000 0.000 0.291 173 I C -0.607 175.387 176.117 -0.205 0.000 1.425 173 I CA 0.014 61.351 61.300 0.062 0.000 1.039 173 I CB 2.003 39.981 38.000 -0.035 0.000 1.349 173 I HN 0.365 nan 8.210 nan 0.000 0.430 174 G N 4.679 113.058 108.800 -0.701 0.000 2.680 174 G HA2 0.867 4.827 3.960 -0.000 0.000 0.290 174 G HA3 0.867 4.827 3.960 -0.000 0.000 0.290 174 G C -1.621 172.678 174.900 -1.000 0.000 1.355 174 G CA -0.430 44.024 45.100 -1.077 0.000 0.903 174 G HN 0.919 nan 8.290 nan 0.000 0.474 175 A N -0.415 122.053 122.820 -0.588 0.000 2.310 175 A HA 0.741 5.061 4.320 -0.000 0.000 0.299 175 A C -0.753 176.770 177.584 -0.103 0.000 1.147 175 A CA -0.440 51.433 52.037 -0.272 0.000 0.818 175 A CB 1.209 20.165 19.000 -0.073 0.000 1.096 175 A HN 1.665 nan 8.150 nan 0.000 0.495 176 L N 2.902 124.167 121.223 0.069 0.000 2.446 176 L HA 0.660 5.000 4.340 -0.000 0.000 0.268 176 L C -1.572 175.415 176.870 0.196 0.000 0.975 176 L CA -0.063 54.941 54.840 0.274 0.000 0.848 176 L CB 1.000 43.345 42.059 0.477 0.000 1.225 176 L HN 0.592 nan 8.230 nan 0.000 0.410 177 L N 5.099 126.393 121.223 0.118 0.000 2.331 177 L HA 0.860 5.200 4.340 -0.000 0.000 0.275 177 L C -0.704 176.219 176.870 0.089 0.000 1.022 177 L CA -1.211 53.638 54.840 0.015 0.000 0.812 177 L CB 2.114 44.074 42.059 -0.164 0.000 1.257 177 L HN 0.544 nan 8.230 nan 0.000 0.435 178 V N 2.275 122.226 119.914 0.062 0.000 2.777 178 V HA 0.776 4.896 4.120 -0.000 0.000 0.306 178 V C -0.915 175.203 176.094 0.038 0.000 1.112 178 V CA -0.273 62.083 62.300 0.094 0.000 0.917 178 V CB 1.490 33.418 31.823 0.176 0.000 1.018 178 V HN 1.064 nan 8.190 nan 0.000 0.426 179 c N 3.586 122.210 118.600 0.040 0.000 3.295 179 c HA 0.655 5.225 4.570 -0.000 0.000 0.341 179 c C -0.019 174.092 174.090 0.035 0.000 1.418 179 c CA -1.219 55.123 56.329 0.021 0.000 1.240 179 c CB 1.206 43.714 42.510 -0.003 0.000 1.562 179 c HN 1.134 nan 8.230 nan 0.000 0.457 180 R N 0.475 120.991 120.500 0.026 0.000 2.924 180 R HA 0.108 4.448 4.340 -0.000 0.000 0.272 180 R C 0.244 176.576 176.300 0.054 0.000 1.012 180 R CA 0.344 56.469 56.100 0.043 0.000 1.171 180 R CB 0.237 30.553 30.300 0.027 0.000 1.086 180 R HN 0.780 nan 8.270 nan 0.000 0.489 181 E N 0.396 120.641 120.200 0.075 0.000 1.943 181 E HA 0.010 4.360 4.350 -0.000 0.000 0.254 181 E C -0.293 176.325 176.600 0.029 0.000 1.239 181 E CA 0.550 56.990 56.400 0.067 0.000 1.027 181 E CB -0.190 29.547 29.700 0.060 0.000 1.087 181 E HN 0.693 nan 8.360 nan 0.000 0.437 182 G N 1.197 110.013 108.800 0.027 0.000 3.069 182 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.235 182 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.235 182 G C 0.139 175.042 174.900 0.006 0.000 3.841 182 G CA -0.459 44.648 45.100 0.010 0.000 0.498 182 G HN 0.336 nan 8.290 nan 0.000 0.354 183 S N 0.514 116.222 115.700 0.014 0.000 2.942 183 S HA 0.127 4.597 4.470 -0.000 0.000 0.220 183 S C 2.133 176.740 174.600 0.012 0.000 0.945 183 S CA 0.596 58.802 58.200 0.011 0.000 0.851 183 S CB -0.389 62.826 63.200 0.026 0.000 0.820 183 S HN 1.136 nan 8.310 nan 0.000 0.624 184 L N 1.890 123.126 121.223 0.022 0.000 2.302 184 L HA -0.158 4.182 4.340 -0.000 0.000 0.218 184 L C 1.509 178.383 176.870 0.008 0.000 1.100 184 L CA 2.063 56.913 54.840 0.018 0.000 0.774 184 L CB -0.441 41.630 42.059 0.019 0.000 0.896 184 L HN 0.344 nan 8.230 nan 0.000 0.439 185 A N -1.611 121.211 122.820 0.004 0.000 2.066 185 A HA 0.200 4.520 4.320 -0.000 0.000 0.198 185 A C 1.966 179.547 177.584 -0.006 0.000 1.405 185 A CA 0.387 52.423 52.037 -0.002 0.000 0.973 185 A CB -0.022 18.975 19.000 -0.004 0.000 1.026 185 A HN 0.293 nan 8.150 nan 0.000 0.474 186 K N -0.196 120.199 120.400 -0.008 0.000 2.414 186 K HA 0.252 4.572 4.320 -0.000 0.000 0.204 186 K C 0.620 177.207 176.600 -0.021 0.000 1.026 186 K CA 0.209 56.487 56.287 -0.014 0.000 1.108 186 K CB 0.455 32.945 32.500 -0.016 0.000 0.855 186 K HN 0.175 nan 8.250 nan 0.000 0.517 187 E N -0.196 119.994 120.200 -0.017 0.000 2.641 187 E HA 0.012 4.362 4.350 -0.000 0.000 0.224 187 E C 0.772 177.363 176.600 -0.014 0.000 0.951 187 E CA 0.169 56.555 56.400 -0.023 0.000 1.102 187 E CB 0.726 30.410 29.700 -0.027 0.000 1.091 187 E HN 0.331 nan 8.360 nan 0.000 0.507 188 K N -0.187 120.209 120.400 -0.007 0.000 2.296 188 K HA 0.024 4.344 4.320 -0.000 0.000 0.200 188 K C 1.625 178.221 176.600 -0.006 0.000 1.048 188 K CA 1.366 57.651 56.287 -0.003 0.000 0.966 188 K CB 0.239 32.739 32.500 0.000 0.000 0.754 188 K HN -0.142 nan 8.250 nan 0.000 0.466 189 T N -0.945 113.604 114.554 -0.009 0.000 2.959 189 T HA 0.098 4.448 4.350 -0.000 0.000 0.254 189 T C -0.111 174.581 174.700 -0.013 0.000 1.003 189 T CA -0.163 61.931 62.100 -0.009 0.000 0.950 189 T CB 0.278 69.141 68.868 -0.008 0.000 1.090 189 T HN 0.214 nan 8.240 nan 0.000 0.503 190 Q N 1.617 121.405 119.800 -0.019 0.000 2.205 190 Q HA 0.530 4.870 4.340 -0.000 0.000 0.249 190 Q C -0.477 175.504 176.000 -0.031 0.000 0.948 190 Q CA -0.209 55.579 55.803 -0.025 0.000 0.895 190 Q CB 1.709 30.425 28.738 -0.036 0.000 1.249 190 Q HN 0.205 nan 8.270 nan 0.000 0.458 191 T N 2.498 117.038 114.554 -0.024 0.000 2.771 191 T HA 0.671 5.021 4.350 -0.000 0.000 0.281 191 T C -1.198 173.484 174.700 -0.029 0.000 0.982 191 T CA -0.512 61.572 62.100 -0.026 0.000 0.978 191 T CB 0.111 68.990 68.868 0.018 0.000 0.930 191 T HN 0.491 nan 8.240 nan 0.000 0.447 192 L N 4.379 125.550 121.223 -0.087 0.000 2.464 192 L HA 0.413 4.753 4.340 -0.000 0.000 0.266 192 L C -1.089 175.669 176.870 -0.187 0.000 0.965 192 L CA -0.924 53.863 54.840 -0.088 0.000 0.833 192 L CB 2.221 44.184 42.059 -0.159 0.000 1.296 192 L HN 0.776 nan 8.230 nan 0.000 0.405 193 H N 3.248 122.240 119.070 -0.129 0.000 2.724 193 H HA 0.334 4.890 4.556 -0.000 0.000 0.278 193 H C -0.787 174.276 175.328 -0.442 0.000 1.159 193 H CA -0.508 55.378 56.048 -0.269 0.000 1.254 193 H CB 0.461 30.129 29.762 -0.156 0.000 1.412 193 H HN 0.299 nan 8.280 nan 0.000 0.488 194 K N 2.382 122.407 120.400 -0.625 0.000 2.427 194 K HA 0.574 4.894 4.320 -0.000 0.000 0.252 194 K C -1.564 174.439 176.600 -0.995 0.000 0.931 194 K CA -0.804 55.118 56.287 -0.608 0.000 0.793 194 K CB 2.048 34.393 32.500 -0.258 0.000 1.211 194 K HN 0.112 nan 8.250 nan 0.000 0.426 195 F N 1.548 121.366 119.950 -0.221 0.000 2.611 195 F HA 0.499 5.026 4.527 -0.000 0.000 0.324 195 F C -0.185 175.530 175.800 -0.141 0.000 1.061 195 F CA -1.460 56.242 58.000 -0.497 0.000 0.954 195 F CB 1.544 40.285 39.000 -0.431 0.000 1.301 195 F HN 0.403 nan 8.300 nan 0.000 0.482 196 I N 3.567 124.164 120.570 0.046 0.000 2.354 196 I HA 0.441 4.611 4.170 -0.000 0.000 0.286 196 I C -1.865 174.388 176.117 0.226 0.000 1.007 196 I CA -0.748 60.685 61.300 0.222 0.000 1.167 196 I CB 0.846 38.984 38.000 0.230 0.000 1.320 196 I HN 0.356 nan 8.210 nan 0.000 0.458 197 L N 8.312 129.653 121.223 0.197 0.000 2.264 197 L HA 0.413 4.753 4.340 -0.000 0.000 0.289 197 L C -0.061 176.890 176.870 0.134 0.000 1.044 197 L CA -0.159 54.737 54.840 0.094 0.000 0.807 197 L CB 1.244 43.352 42.059 0.082 0.000 1.192 197 L HN 0.544 nan 8.230 nan 0.000 0.425 198 L N 4.362 125.598 121.223 0.023 0.000 2.417 198 L HA 0.399 4.739 4.340 -0.000 0.000 0.258 198 L C -0.639 176.221 176.870 -0.016 0.000 1.088 198 L CA -0.494 54.369 54.840 0.039 0.000 0.975 198 L CB -0.136 41.943 42.059 0.034 0.000 1.341 198 L HN 0.387 nan 8.230 nan 0.000 0.431 199 F N 3.452 123.353 119.950 -0.082 0.000 2.556 199 F HA 0.274 4.801 4.527 -0.000 0.000 0.344 199 F C 0.898 176.583 175.800 -0.191 0.000 1.255 199 F CA 0.075 57.990 58.000 -0.142 0.000 1.091 199 F CB 0.087 38.980 39.000 -0.179 0.000 1.325 199 F HN 0.411 nan 8.300 nan 0.000 0.627 200 A N 2.039 124.814 122.820 -0.075 0.000 2.435 200 A HA 0.805 5.125 4.320 -0.000 0.000 0.304 200 A C -0.765 176.739 177.584 -0.134 0.000 1.064 200 A CA -0.655 51.276 52.037 -0.177 0.000 0.727 200 A CB 1.577 20.389 19.000 -0.314 0.000 1.284 200 A HN 0.286 nan 8.150 nan 0.000 0.415 201 V N 1.789 121.557 119.914 -0.243 0.000 2.572 201 V HA 0.265 4.385 4.120 -0.000 0.000 0.274 201 V C -0.988 175.092 176.094 -0.024 0.000 1.075 201 V CA -0.440 61.792 62.300 -0.115 0.000 1.237 201 V CB -1.309 30.413 31.823 -0.169 0.000 1.517 201 V HN 0.594 nan 8.190 nan 0.000 0.616 202 F N 0.765 120.719 119.950 0.006 0.000 2.572 202 F HA 0.297 4.824 4.527 0.000 0.000 0.370 202 F C 0.909 176.728 175.800 0.032 0.000 1.103 202 F CA -0.381 57.633 58.000 0.025 0.000 1.286 202 F CB 0.258 39.276 39.000 0.029 0.000 1.105 202 F HN 0.256 nan 8.300 nan 0.000 0.583 203 D N 2.895 123.415 120.400 0.201 0.000 2.464 203 D HA 0.096 4.736 4.640 -0.000 0.000 0.243 203 D C 0.525 176.863 176.300 0.062 0.000 1.104 203 D CA -0.256 53.813 54.000 0.115 0.000 0.883 203 D CB 0.719 41.571 40.800 0.087 0.000 1.050 203 D HN 0.518 nan 8.370 nan 0.000 0.524 204 E N 1.544 121.735 120.200 -0.016 0.000 2.501 204 E HA -0.056 4.294 4.350 -0.000 0.000 0.203 204 E C 1.770 178.347 176.600 -0.039 0.000 1.072 204 E CA 0.450 56.796 56.400 -0.090 0.000 0.885 204 E CB -0.094 29.331 29.700 -0.459 0.000 0.813 204 E HN 0.664 nan 8.360 nan 0.000 0.556 205 G N -0.277 108.501 108.800 -0.037 0.000 2.603 205 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.214 205 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.214 205 G C 0.928 175.792 174.900 -0.060 0.000 1.140 205 G CA -0.086 44.978 45.100 -0.059 0.000 0.800 205 G HN 0.062 nan 8.290 nan 0.000 0.533 206 K N 1.290 121.687 120.400 -0.005 0.000 2.681 206 K HA 0.270 4.590 4.320 -0.000 0.000 0.211 206 K C 0.502 177.143 176.600 0.067 0.000 1.075 206 K CA -0.157 56.144 56.287 0.023 0.000 1.141 206 K CB 0.960 33.487 32.500 0.044 0.000 0.896 206 K HN 0.181 nan 8.250 nan 0.000 0.470 207 S N 0.655 116.382 115.700 0.045 0.000 2.596 207 S HA 0.126 4.596 4.470 -0.000 0.000 0.262 207 S C 1.301 175.993 174.600 0.155 0.000 1.218 207 S CA -0.697 57.568 58.200 0.109 0.000 0.998 207 S CB 0.235 63.477 63.200 0.070 0.000 1.060 207 S HN 0.588 nan 8.310 nan 0.000 0.552 208 W N 1.819 123.248 121.300 0.214 0.000 2.595 208 W HA 0.071 4.731 4.660 -0.000 0.000 0.257 208 W C 0.749 177.323 176.519 0.091 0.000 1.267 208 W CA 0.447 57.872 57.345 0.133 0.000 1.300 208 W CB -1.022 28.515 29.460 0.129 0.000 1.120 208 W HN 0.703 nan 8.180 nan 0.000 0.618 209 H N 1.754 120.254 119.070 -0.951 0.000 2.502 209 H HA 0.449 5.005 4.556 -0.000 0.000 0.338 209 H C -0.392 174.655 175.328 -0.468 0.000 1.155 209 H CA 0.286 55.633 56.048 -1.168 0.000 1.237 209 H CB 1.997 30.807 29.762 -1.586 0.000 1.534 209 H HN -0.097 nan 8.280 nan 0.000 0.523 225 A N 0.882 123.707 122.820 0.009 0.000 2.468 225 A HA 0.219 4.539 4.320 -0.000 0.000 0.295 225 A C 0.446 177.806 177.584 -0.373 0.000 0.906 225 A CA 0.851 52.840 52.037 -0.080 0.000 1.156 225 A CB -0.661 18.431 19.000 0.153 0.000 0.738 225 A HN 0.631 nan 8.150 nan 0.000 0.393 226 R N 2.109 122.300 120.500 -0.515 0.000 2.734 226 R HA 0.535 4.875 4.340 -0.000 0.000 0.268 226 R C -0.816 175.114 176.300 -0.617 0.000 1.785 226 R CA 0.545 56.267 56.100 -0.630 0.000 1.461 226 R CB 0.536 30.666 30.300 -0.284 0.000 1.308 226 R HN 1.701 nan 8.270 nan 0.000 0.586 227 A N 3.256 125.515 122.820 -0.935 0.000 1.757 227 A HA 0.155 4.475 4.320 -0.000 0.000 0.239 227 A C -1.447 175.976 177.584 -0.267 0.000 1.739 227 A CA -0.826 50.929 52.037 -0.470 0.000 1.801 227 A CB -0.756 18.115 19.000 -0.215 0.000 0.739 227 A HN 0.477 nan 8.150 nan 0.000 0.864 228 W N 1.294 122.636 121.300 0.070 0.000 2.161 228 W HA 0.564 5.224 4.660 0.000 0.000 0.344 228 W C -1.779 174.785 176.519 0.074 0.000 1.262 228 W CA -1.781 55.604 57.345 0.067 0.000 1.270 228 W CB -0.152 29.326 29.460 0.029 0.000 1.126 228 W HN 0.375 nan 8.180 nan 0.000 0.598 229 P HA 0.214 nan 4.420 nan 0.000 0.269 229 P C -0.825 176.462 177.300 -0.022 0.000 1.215 229 P CA -0.100 63.031 63.100 0.051 0.000 0.780 229 P CB 0.616 32.314 31.700 -0.003 0.000 0.898 230 K N 0.974 121.275 120.400 -0.164 0.000 2.598 230 K HA 0.728 5.048 4.320 -0.000 0.000 0.271 230 K C -1.159 175.435 176.600 -0.009 0.000 0.947 230 K CA -0.374 55.898 56.287 -0.025 0.000 0.854 230 K CB 1.366 33.912 32.500 0.076 0.000 1.401 230 K HN 0.525 nan 8.250 nan 0.000 0.415 231 M N 0.659 120.316 119.600 0.095 0.000 3.643 231 M HA 0.272 4.752 4.480 -0.000 0.000 0.321 231 M C -1.406 175.065 176.300 0.284 0.000 1.394 231 M CA -0.661 54.743 55.300 0.174 0.000 0.893 231 M CB 1.995 34.689 32.600 0.155 0.000 1.901 231 M HN 0.819 nan 8.290 nan 0.000 0.513 232 H N 0.224 119.413 119.070 0.198 0.000 3.947 232 H HA 0.189 4.745 4.556 0.000 0.000 0.269 232 H C -1.916 173.557 175.328 0.242 0.000 1.133 232 H CA 0.678 56.863 56.048 0.228 0.000 1.123 232 H CB 0.184 30.073 29.762 0.212 0.000 3.514 232 H HN 0.748 nan 8.280 nan 0.000 0.726 233 T N -1.379 113.351 114.554 0.293 0.000 2.900 233 T HA 0.353 4.703 4.350 -0.000 0.000 0.303 233 T C -0.070 174.733 174.700 0.171 0.000 1.142 233 T CA -0.636 61.609 62.100 0.242 0.000 1.007 233 T CB 2.328 71.338 68.868 0.236 0.000 1.156 233 T HN -0.029 nan 8.240 nan 0.000 0.490 234 V N 3.043 122.975 119.914 0.030 0.000 2.780 234 V HA -0.055 4.065 4.120 -0.000 0.000 0.301 234 V C 1.620 177.737 176.094 0.039 0.000 1.168 234 V CA 1.728 63.947 62.300 -0.135 0.000 1.305 234 V CB -0.541 31.047 31.823 -0.391 0.000 0.858 234 V HN 1.166 nan 8.190 nan 0.000 0.502 235 N N 2.706 121.419 118.700 0.023 0.000 2.805 235 N HA -0.256 4.484 4.740 -0.000 0.000 0.241 235 N C 0.859 176.550 175.510 0.302 0.000 1.007 235 N CA 2.485 55.633 53.050 0.163 0.000 0.961 235 N CB -1.002 37.560 38.487 0.127 0.000 1.121 235 N HN 1.817 nan 8.380 nan 0.000 0.600 236 G N -2.480 106.491 108.800 0.285 0.000 2.141 236 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.195 236 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.195 236 G C -0.539 174.474 174.900 0.188 0.000 1.012 236 G CA 0.095 45.291 45.100 0.160 0.000 0.696 236 G HN 0.435 nan 8.290 nan 0.000 0.508 237 Y N 0.290 120.648 120.300 0.098 0.000 2.555 237 Y HA 0.512 5.062 4.550 -0.000 0.000 0.326 237 Y C 0.924 176.822 175.900 -0.004 0.000 0.984 237 Y CA -0.912 57.183 58.100 -0.007 0.000 1.298 237 Y CB 1.376 39.780 38.460 -0.094 0.000 1.094 237 Y HN 0.184 nan 8.280 nan 0.000 0.500 238 V N 2.519 122.488 119.914 0.092 0.000 3.489 238 V HA 0.063 4.183 4.120 -0.000 0.000 0.297 238 V C 1.372 177.517 176.094 0.084 0.000 1.071 238 V CA -0.042 62.321 62.300 0.105 0.000 1.074 238 V CB 1.103 32.981 31.823 0.092 0.000 1.188 238 V HN 1.051 nan 8.190 nan 0.000 0.458 239 N N 1.256 120.005 118.700 0.082 0.000 3.586 239 N HA -0.361 4.378 4.740 -0.000 0.000 0.205 239 N C 1.227 176.743 175.510 0.010 0.000 0.178 239 N CA 2.884 55.954 53.050 0.034 0.000 2.824 239 N CB -0.400 38.101 38.487 0.024 0.000 1.219 239 N HN 0.917 nan 8.380 nan 0.000 0.364 240 R N -0.681 119.829 120.500 0.017 0.000 2.471 240 R HA 0.324 4.664 4.340 -0.000 0.000 0.326 240 R C 0.211 176.520 176.300 0.015 0.000 0.875 240 R CA -0.174 55.927 56.100 0.001 0.000 1.102 240 R CB 0.037 30.340 30.300 0.005 0.000 1.749 240 R HN 0.019 nan 8.270 nan 0.000 0.487 241 S N 1.736 117.468 115.700 0.053 0.000 2.542 241 S HA 0.124 4.594 4.470 -0.000 0.000 0.287 241 S C -0.102 174.540 174.600 0.070 0.000 1.315 241 S CA 0.250 58.506 58.200 0.094 0.000 1.037 241 S CB 0.287 63.552 63.200 0.109 0.000 0.822 241 S HN 0.156 nan 8.310 nan 0.000 0.513 242 L N 4.120 125.390 121.223 0.079 0.000 2.381 242 L HA 0.473 4.813 4.340 -0.000 0.000 0.268 242 L C -1.802 174.939 176.870 -0.216 0.000 0.997 242 L CA -1.986 52.822 54.840 -0.053 0.000 0.818 242 L CB 0.606 42.704 42.059 0.065 0.000 1.310 242 L HN 0.414 nan 8.230 nan 0.000 0.416 243 P HA 0.306 nan 4.420 nan 0.000 0.195 243 P C 0.481 177.607 177.300 -0.290 0.000 1.172 243 P CA 0.731 63.299 63.100 -0.886 0.000 0.850 243 P CB 0.975 32.039 31.700 -1.060 0.000 0.699 244 G N -1.312 107.368 108.800 -0.201 0.000 2.861 244 G HA2 0.415 4.375 3.960 -0.000 0.000 0.160 244 G HA3 0.415 4.375 3.960 -0.000 0.000 0.160 244 G C -0.458 174.427 174.900 -0.026 0.000 1.570 244 G CA -0.120 44.943 45.100 -0.061 0.000 0.925 244 G HN 0.128 nan 8.290 nan 0.000 0.754 245 L N 0.269 121.497 121.223 0.007 0.000 2.397 245 L HA 0.764 5.104 4.340 -0.000 0.000 0.266 245 L C -0.460 176.350 176.870 -0.099 0.000 1.040 245 L CA -0.885 53.976 54.840 0.035 0.000 0.800 245 L CB 1.822 44.015 42.059 0.224 0.000 1.324 245 L HN 0.430 nan 8.230 nan 0.000 0.469 246 I N -1.125 119.464 120.570 0.031 0.000 3.108 246 I HA 0.785 4.955 4.170 -0.000 0.000 0.312 246 I C -0.383 175.920 176.117 0.310 0.000 1.095 246 I CA -0.397 60.944 61.300 0.069 0.000 1.000 246 I CB 2.221 40.253 38.000 0.054 0.000 1.229 246 I HN 0.427 nan 8.210 nan 0.000 0.454 247 G N 2.158 111.152 108.800 0.323 0.000 2.481 247 G HA2 0.515 4.475 3.960 -0.000 0.000 0.315 247 G HA3 0.515 4.475 3.960 -0.000 0.000 0.315 247 G C -0.989 173.962 174.900 0.085 0.000 1.231 247 G CA -0.516 44.784 45.100 0.333 0.000 0.968 247 G HN 0.826 nan 8.290 nan 0.000 0.482 248 c N 1.069 119.620 118.600 -0.082 0.000 2.746 248 c HA 0.108 4.678 4.570 -0.000 0.000 0.403 248 c C 2.217 176.260 174.090 -0.078 0.000 1.270 248 c CA 0.133 56.411 56.329 -0.085 0.000 1.978 248 c CB -0.196 42.217 42.510 -0.162 0.000 2.724 248 c HN 0.963 nan 8.230 nan 0.000 0.678 249 H N 1.973 121.005 119.070 -0.063 0.000 2.370 249 H HA 0.089 4.645 4.556 0.000 0.000 0.304 249 H C 1.506 176.812 175.328 -0.038 0.000 1.055 249 H CA 0.813 56.840 56.048 -0.035 0.000 1.373 249 H CB -0.215 29.540 29.762 -0.012 0.000 1.423 249 H HN 0.554 nan 8.280 nan 0.000 0.533 250 R N 1.850 121.945 120.500 -0.676 0.000 2.328 250 R HA 0.043 4.383 4.340 -0.000 0.000 0.200 250 R C 0.028 176.203 176.300 -0.208 0.000 0.983 250 R CA 0.367 56.208 56.100 -0.431 0.000 1.062 250 R CB 0.027 30.026 30.300 -0.502 0.000 0.956 250 R HN 0.574 nan 8.270 nan 0.000 0.479 251 K N -1.669 118.618 120.400 -0.189 0.000 1.893 251 K HA 0.352 4.672 4.320 -0.000 0.000 0.252 251 K C -0.467 176.040 176.600 -0.156 0.000 0.877 251 K CA -0.798 55.402 56.287 -0.146 0.000 0.735 251 K CB 0.085 32.507 32.500 -0.129 0.000 1.814 251 K HN -0.155 nan 8.250 nan 0.000 0.602 252 S N -0.230 115.372 115.700 -0.164 0.000 2.593 252 S HA 0.764 5.234 4.470 -0.000 0.000 0.297 252 S C -0.623 173.806 174.600 -0.286 0.000 1.112 252 S CA -0.858 57.191 58.200 -0.251 0.000 1.043 252 S CB 1.518 64.539 63.200 -0.298 0.000 1.054 252 S HN 0.323 nan 8.310 nan 0.000 0.516 253 V N 2.182 121.819 119.914 -0.461 0.000 2.525 253 V HA 0.375 4.495 4.120 -0.000 0.000 0.299 253 V C -1.673 173.885 176.094 -0.895 0.000 1.034 253 V CA -0.676 61.369 62.300 -0.425 0.000 0.863 253 V CB 1.135 32.840 31.823 -0.197 0.000 0.999 253 V HN 0.925 nan 8.190 nan 0.000 0.423 254 Y N 3.818 123.753 120.300 -0.610 0.000 2.330 254 Y HA 0.578 5.128 4.550 0.000 0.000 0.336 254 Y C -0.116 175.414 175.900 -0.618 0.000 1.036 254 Y CA -0.478 57.230 58.100 -0.654 0.000 1.125 254 Y CB 1.520 39.718 38.460 -0.438 0.000 1.194 254 Y HN 0.554 nan 8.280 nan 0.000 0.469 255 W N 3.505 124.760 121.300 -0.076 0.000 2.619 255 W HA 0.300 4.960 4.660 -0.000 0.000 0.327 255 W C -0.832 175.587 176.519 -0.167 0.000 1.027 255 W CA -0.860 56.428 57.345 -0.093 0.000 1.233 255 W CB 0.742 30.243 29.460 0.069 0.000 1.370 255 W HN 0.567 nan 8.180 nan 0.000 0.453 256 H N 2.517 121.747 119.070 0.267 0.000 2.864 256 H HA 0.215 4.771 4.556 0.000 0.000 0.281 256 H C 0.066 175.516 175.328 0.204 0.000 1.093 256 H CA -0.167 55.991 56.048 0.183 0.000 1.453 256 H CB 2.105 31.929 29.762 0.103 0.000 1.462 256 H HN 0.161 nan 8.280 nan 0.000 0.480 257 V N 6.577 126.658 119.914 0.280 0.000 2.357 257 V HA 0.333 4.453 4.120 -0.000 0.000 0.284 257 V C -0.327 175.884 176.094 0.194 0.000 1.018 257 V CA -0.715 61.726 62.300 0.235 0.000 0.841 257 V CB 0.515 32.427 31.823 0.147 0.000 0.991 257 V HN 0.579 nan 8.190 nan 0.000 0.437 258 I N 7.433 128.089 120.570 0.143 0.000 2.328 258 I HA 0.494 4.664 4.170 -0.000 0.000 0.287 258 I C 1.087 177.217 176.117 0.023 0.000 1.012 258 I CA -0.264 61.032 61.300 -0.007 0.000 1.195 258 I CB 1.381 39.261 38.000 -0.200 0.000 1.350 258 I HN 0.718 nan 8.210 nan 0.000 0.464 259 G N 5.825 114.664 108.800 0.065 0.000 2.442 259 G HA2 0.496 4.456 3.960 -0.000 0.000 0.249 259 G HA3 0.496 4.456 3.960 -0.000 0.000 0.249 259 G C -0.718 174.182 174.900 -0.000 0.000 1.263 259 G CA -0.172 44.967 45.100 0.064 0.000 0.846 259 G HN 0.463 nan 8.290 nan 0.000 0.555 260 M N 0.709 120.295 119.600 -0.024 0.000 2.667 260 M HA 0.781 5.261 4.480 -0.000 0.000 0.286 260 M C 0.053 176.306 176.300 -0.077 0.000 1.270 260 M CA 0.440 55.681 55.300 -0.099 0.000 0.826 260 M CB 2.284 34.751 32.600 -0.221 0.000 1.743 260 M HN 1.432 nan 8.290 nan 0.000 0.460 261 G N -0.299 108.431 108.800 -0.117 0.000 2.369 261 G HA2 0.221 4.181 3.960 -0.000 0.000 0.295 261 G HA3 0.221 4.181 3.960 -0.000 0.000 0.295 261 G C -0.872 174.003 174.900 -0.042 0.000 1.298 261 G CA -0.056 44.997 45.100 -0.078 0.000 0.940 261 G HN 0.754 nan 8.290 nan 0.000 0.536 262 T N -0.711 113.838 114.554 -0.009 0.000 3.275 262 T HA 0.593 4.943 4.350 -0.000 0.000 0.298 262 T C 0.081 174.799 174.700 0.029 0.000 0.988 262 T CA 1.294 63.401 62.100 0.012 0.000 0.936 262 T CB -0.343 68.537 68.868 0.020 0.000 1.159 262 T HN 1.303 nan 8.240 nan 0.000 0.519 263 T N 1.876 116.453 114.554 0.039 0.000 2.885 263 T HA 0.472 4.822 4.350 -0.000 0.000 0.322 263 T C -2.988 171.756 174.700 0.073 0.000 1.387 263 T CA -1.174 60.958 62.100 0.053 0.000 1.041 263 T CB 1.852 70.752 68.868 0.054 0.000 1.287 263 T HN -0.183 nan 8.240 nan 0.000 0.491 264 P HA 0.156 nan 4.420 nan 0.000 0.238 264 P C -0.664 176.716 177.300 0.133 0.000 1.434 264 P CA 0.479 63.649 63.100 0.116 0.000 1.292 264 P CB -0.458 31.309 31.700 0.113 0.000 1.804 265 E N 1.912 122.192 120.200 0.133 0.000 2.593 265 E HA 0.230 4.580 4.350 -0.000 0.000 0.232 265 E C 0.017 176.647 176.600 0.051 0.000 1.026 265 E CA -0.785 55.691 56.400 0.126 0.000 0.772 265 E CB 0.790 30.568 29.700 0.130 0.000 1.310 265 E HN 0.117 nan 8.360 nan 0.000 0.413 266 V N 0.973 120.921 119.914 0.057 0.000 2.811 266 V HA 0.305 4.425 4.120 -0.000 0.000 0.302 266 V C 0.246 176.046 176.094 -0.490 0.000 1.063 266 V CA -0.026 62.246 62.300 -0.047 0.000 1.088 266 V CB 0.696 32.603 31.823 0.140 0.000 0.982 266 V HN 0.554 nan 8.190 nan 0.000 0.485 267 H N 1.899 120.766 119.070 -0.338 0.000 3.160 267 H HA 0.753 5.309 4.556 -0.000 0.000 0.297 267 H C -0.574 174.492 175.328 -0.437 0.000 1.605 267 H CA -0.459 55.359 56.048 -0.382 0.000 1.418 267 H CB 1.963 31.617 29.762 -0.179 0.000 1.846 267 H HN 0.754 nan 8.280 nan 0.000 0.754 268 S N 0.861 116.542 115.700 -0.032 0.000 2.392 268 S HA 0.293 4.763 4.470 -0.000 0.000 0.246 268 S C -1.603 173.145 174.600 0.246 0.000 0.999 268 S CA -0.541 57.669 58.200 0.017 0.000 1.059 268 S CB -0.206 63.086 63.200 0.153 0.000 1.194 268 S HN 0.346 nan 8.310 nan 0.000 0.421 269 I N 5.110 125.654 120.570 -0.042 0.000 2.460 269 I HA 0.691 4.861 4.170 -0.000 0.000 0.298 269 I C -0.489 175.606 176.117 -0.036 0.000 0.989 269 I CA -0.166 61.194 61.300 0.100 0.000 1.173 269 I CB 1.226 39.116 38.000 -0.185 0.000 1.338 269 I HN 0.589 nan 8.210 nan 0.000 0.456 270 F N 5.883 125.895 119.950 0.103 0.000 2.629 270 F HA 0.803 5.330 4.527 0.000 0.000 0.316 270 F C -0.543 175.318 175.800 0.101 0.000 1.081 270 F CA -1.008 57.053 58.000 0.100 0.000 0.954 270 F CB 1.864 40.990 39.000 0.210 0.000 1.337 270 F HN 0.286 nan 8.300 nan 0.000 0.474 271 L N -1.585 119.781 121.223 0.238 0.000 3.041 271 L HA 0.672 5.012 4.340 -0.000 0.000 0.278 271 L C -1.816 175.078 176.870 0.039 0.000 1.051 271 L CA -1.071 53.863 54.840 0.157 0.000 0.957 271 L CB 0.982 43.102 42.059 0.103 0.000 1.538 271 L HN 0.288 nan 8.230 nan 0.000 0.393 272 E N 0.889 121.037 120.200 -0.087 0.000 2.194 272 E HA 0.691 5.041 4.350 -0.000 0.000 0.284 272 E C 0.220 176.622 176.600 -0.329 0.000 1.035 272 E CA 0.776 56.982 56.400 -0.323 0.000 0.836 272 E CB 0.786 30.125 29.700 -0.600 0.000 1.070 272 E HN 1.188 nan 8.360 nan 0.000 0.401 273 G N 1.968 110.634 108.800 -0.223 0.000 2.617 273 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.686 273 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.686 273 G C -0.241 174.578 174.900 -0.135 0.000 1.214 273 G CA -0.781 44.254 45.100 -0.107 0.000 0.796 273 G HN 0.601 nan 8.290 nan 0.000 0.654 274 H N -0.115 118.726 119.070 -0.382 0.000 2.448 274 H HA 0.301 4.857 4.556 -0.000 0.000 0.292 274 H C 2.040 177.153 175.328 -0.359 0.000 1.035 274 H CA 1.994 57.723 56.048 -0.530 0.000 1.349 274 H CB 0.456 29.561 29.762 -1.096 0.000 1.425 274 H HN 1.251 nan 8.280 nan 0.000 0.539 275 T N -0.719 113.766 114.554 -0.114 0.000 4.474 275 T HA -0.196 4.154 4.350 -0.000 0.000 0.330 275 T C 0.734 175.493 174.700 0.098 0.000 0.771 275 T CA 0.332 62.454 62.100 0.037 0.000 1.998 275 T CB -2.067 66.844 68.868 0.070 0.000 1.908 275 T HN 0.464 nan 8.240 nan 0.000 0.965 276 F N -0.121 119.819 119.950 -0.017 0.000 2.365 276 F HA 0.108 4.636 4.527 0.000 0.000 0.300 276 F C 1.486 177.270 175.800 -0.027 0.000 1.090 276 F CA -0.067 57.922 58.000 -0.019 0.000 1.408 276 F CB 0.265 39.243 39.000 -0.036 0.000 1.060 276 F HN 0.283 nan 8.300 nan 0.000 0.534 277 L N 0.787 122.082 121.223 0.120 0.000 2.360 277 L HA 0.092 4.432 4.340 -0.000 0.000 0.276 277 L C 0.406 177.324 176.870 0.080 0.000 1.121 277 L CA 0.481 55.360 54.840 0.065 0.000 0.845 277 L CB 1.214 43.284 42.059 0.018 0.000 1.143 277 L HN -0.110 nan 8.230 nan 0.000 0.452 278 V N 5.327 125.287 119.914 0.078 0.000 3.658 278 V HA 0.232 4.352 4.120 -0.000 0.000 0.197 278 V C 1.315 177.440 176.094 0.052 0.000 1.295 278 V CA 0.039 62.377 62.300 0.063 0.000 1.298 278 V CB 0.597 32.456 31.823 0.061 0.000 1.347 278 V HN 0.805 nan 8.190 nan 0.000 0.548 279 R N 1.153 121.697 120.500 0.074 0.000 2.583 279 R HA 0.173 4.513 4.340 -0.000 0.000 0.212 279 R C 0.643 176.972 176.300 0.048 0.000 1.350 279 R CA 0.161 56.295 56.100 0.057 0.000 0.985 279 R CB -0.069 30.276 30.300 0.075 0.000 2.068 279 R HN 0.531 nan 8.270 nan 0.000 0.516 280 N N 1.200 119.908 118.700 0.014 0.000 2.482 280 N HA -0.092 4.648 4.740 -0.000 0.000 0.220 280 N C -0.787 174.674 175.510 -0.081 0.000 1.255 280 N CA 0.304 53.331 53.050 -0.037 0.000 0.850 280 N CB -0.413 38.037 38.487 -0.061 0.000 1.127 280 N HN 0.354 nan 8.380 nan 0.000 0.475 281 H N 1.652 120.681 119.070 -0.067 0.000 2.562 281 H HA 0.297 4.853 4.556 -0.000 0.000 0.314 281 H C -0.251 175.046 175.328 -0.051 0.000 1.079 281 H CA -0.309 55.696 56.048 -0.072 0.000 1.349 281 H CB 0.869 30.603 29.762 -0.048 0.000 1.432 281 H HN 0.199 nan 8.280 nan 0.000 0.479 282 R N 4.441 124.975 120.500 0.056 0.000 2.310 282 R HA 0.269 4.609 4.340 -0.000 0.000 0.316 282 R C -0.255 176.256 176.300 0.352 0.000 1.004 282 R CA -0.621 55.474 56.100 -0.009 0.000 0.900 282 R CB 1.673 31.487 30.300 -0.809 0.000 1.152 282 R HN 0.569 nan 8.270 nan 0.000 0.513 283 Q N 0.815 120.864 119.800 0.414 0.000 2.266 283 Q HA 0.383 4.723 4.340 -0.000 0.000 0.261 283 Q C 0.571 176.603 176.000 0.053 0.000 0.985 283 Q CA -0.299 55.622 55.803 0.197 0.000 0.873 283 Q CB 2.287 31.056 28.738 0.051 0.000 1.306 283 Q HN 0.692 nan 8.270 nan 0.000 0.447 284 A N 1.867 124.631 122.820 -0.094 0.000 1.930 284 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 284 A C 0.556 177.796 177.584 -0.573 0.000 1.175 284 A CA 1.538 53.419 52.037 -0.259 0.000 0.627 284 A CB 0.149 19.106 19.000 -0.072 0.000 0.815 284 A HN 0.679 nan 8.150 nan 0.000 0.443 285 S N -0.686 114.505 115.700 -0.848 0.000 2.546 285 S HA 0.410 4.880 4.470 -0.000 0.000 0.303 285 S C -0.867 173.220 174.600 -0.855 0.000 1.067 285 S CA -1.033 56.518 58.200 -1.082 0.000 0.944 285 S CB -0.101 61.921 63.200 -1.963 0.000 1.155 285 S HN 0.300 nan 8.310 nan 0.000 0.449 286 L N 3.496 124.405 121.223 -0.522 0.000 2.640 286 L HA 0.175 4.515 4.340 -0.000 0.000 0.280 286 L C 0.845 177.545 176.870 -0.283 0.000 1.229 286 L CA 1.280 55.922 54.840 -0.330 0.000 0.919 286 L CB -1.259 40.615 42.059 -0.309 0.000 1.168 286 L HN 0.978 nan 8.230 nan 0.000 0.496 287 E N 3.804 123.963 120.200 -0.068 0.000 2.186 287 E HA 0.658 5.008 4.350 -0.000 0.000 0.255 287 E C -0.878 175.858 176.600 0.227 0.000 0.881 287 E CA -0.538 55.972 56.400 0.184 0.000 0.752 287 E CB 1.203 31.338 29.700 0.725 0.000 1.176 287 E HN 0.487 nan 8.360 nan 0.000 0.421 288 I N 2.254 122.847 120.570 0.039 0.000 2.441 288 I HA 0.418 4.588 4.170 -0.000 0.000 0.295 288 I C 0.133 176.344 176.117 0.157 0.000 0.994 288 I CA -0.794 60.548 61.300 0.070 0.000 1.144 288 I CB 1.825 39.787 38.000 -0.064 0.000 1.314 288 I HN 0.629 nan 8.210 nan 0.000 0.445 289 S N 4.338 120.155 115.700 0.195 0.000 2.751 289 S HA 0.648 5.118 4.470 -0.000 0.000 0.310 289 S C -2.233 172.465 174.600 0.163 0.000 1.128 289 S CA -1.434 56.892 58.200 0.211 0.000 0.931 289 S CB 1.655 64.989 63.200 0.222 0.000 1.177 289 S HN 0.319 nan 8.310 nan 0.000 0.530 290 P HA -0.220 nan 4.420 nan 0.000 0.233 290 P C 0.246 177.609 177.300 0.104 0.000 0.771 290 P CA 1.622 64.791 63.100 0.116 0.000 1.081 290 P CB -0.139 31.622 31.700 0.102 0.000 0.741 291 I N -1.541 119.100 120.570 0.118 0.000 2.411 291 I HA 0.381 4.551 4.170 -0.000 0.000 0.284 291 I C -1.207 175.060 176.117 0.251 0.000 1.012 291 I CA -0.132 61.266 61.300 0.164 0.000 1.119 291 I CB 1.246 39.342 38.000 0.159 0.000 1.261 291 I HN -0.122 nan 8.210 nan 0.000 0.448 292 T N 7.678 122.431 114.554 0.332 0.000 2.971 292 T HA 0.682 5.032 4.350 -0.000 0.000 0.304 292 T C -1.210 173.856 174.700 0.609 0.000 1.038 292 T CA -0.295 62.008 62.100 0.337 0.000 1.007 292 T CB 1.047 70.018 68.868 0.172 0.000 1.055 292 T HN 0.325 nan 8.240 nan 0.000 0.451 293 F N 1.784 121.763 119.950 0.048 0.000 2.915 293 F HA 0.826 5.353 4.527 -0.000 0.000 0.350 293 F C -1.657 174.160 175.800 0.028 0.000 1.248 293 F CA -1.652 56.376 58.000 0.047 0.000 1.084 293 F CB 0.025 39.065 39.000 0.068 0.000 1.391 293 F HN 0.449 nan 8.300 nan 0.000 0.548 294 L N 1.569 122.858 121.223 0.111 0.000 2.257 294 L HA 0.932 5.272 4.340 -0.000 0.000 0.257 294 L C -0.532 176.400 176.870 0.104 0.000 1.033 294 L CA -0.381 54.489 54.840 0.052 0.000 0.835 294 L CB 2.547 44.604 42.059 -0.002 0.000 1.398 294 L HN 0.813 nan 8.230 nan 0.000 0.429 295 T N 1.005 115.612 114.554 0.089 0.000 2.841 295 T HA 0.915 5.265 4.350 -0.000 0.000 0.283 295 T C -1.192 173.559 174.700 0.085 0.000 1.000 295 T CA 0.119 62.288 62.100 0.115 0.000 0.977 295 T CB 1.106 70.068 68.868 0.157 0.000 0.979 295 T HN 0.967 nan 8.240 nan 0.000 0.446 296 A N 3.701 126.579 122.820 0.095 0.000 2.566 296 A HA 0.872 5.192 4.320 -0.000 0.000 0.292 296 A C -1.054 176.458 177.584 -0.121 0.000 1.112 296 A CA -0.954 51.121 52.037 0.064 0.000 0.707 296 A CB 1.885 20.970 19.000 0.143 0.000 1.302 296 A HN 1.006 nan 8.150 nan 0.000 0.409 297 Q N -0.571 119.063 119.800 -0.278 0.000 2.456 297 Q HA 0.851 5.191 4.340 -0.000 0.000 0.283 297 Q C -0.825 174.850 176.000 -0.541 0.000 1.084 297 Q CA -0.600 54.777 55.803 -0.710 0.000 0.801 297 Q CB 2.208 30.381 28.738 -0.941 0.000 1.434 297 Q HN 0.953 nan 8.270 nan 0.000 0.419 298 T N -1.028 113.121 114.554 -0.674 0.000 2.843 298 T HA 0.590 4.940 4.350 -0.000 0.000 0.302 298 T C -0.508 174.025 174.700 -0.279 0.000 1.232 298 T CA -0.935 60.967 62.100 -0.330 0.000 1.009 298 T CB 0.971 69.759 68.868 -0.134 0.000 1.254 298 T HN 0.449 nan 8.240 nan 0.000 0.504 299 L N 0.158 121.295 121.223 -0.143 0.000 2.874 299 L HA 0.765 5.105 4.340 -0.000 0.000 0.229 299 L C -0.161 176.705 176.870 -0.007 0.000 1.200 299 L CA -0.999 53.784 54.840 -0.095 0.000 0.976 299 L CB 0.148 42.163 42.059 -0.073 0.000 1.887 299 L HN 0.725 nan 8.230 nan 0.000 0.543 300 L N -1.023 120.220 121.223 0.033 0.000 2.568 300 L HA 0.320 4.660 4.340 -0.000 0.000 0.257 300 L C 0.038 177.002 176.870 0.156 0.000 1.024 300 L CA -0.331 54.594 54.840 0.141 0.000 0.854 300 L CB 2.163 44.312 42.059 0.150 0.000 1.460 300 L HN 0.488 nan 8.230 nan 0.000 0.409 301 M N 0.103 119.853 119.600 0.250 0.000 3.160 301 M HA 0.444 4.924 4.480 -0.000 0.000 0.222 301 M C -0.724 175.680 176.300 0.174 0.000 1.703 301 M CA 1.245 56.664 55.300 0.198 0.000 1.354 301 M CB 0.793 33.487 32.600 0.157 0.000 1.115 301 M HN 0.677 nan 8.290 nan 0.000 0.594 302 D N -2.264 118.248 120.400 0.187 0.000 2.865 302 D HA 0.200 4.840 4.640 -0.000 0.000 0.343 302 D C 0.009 176.232 176.300 -0.129 0.000 1.372 302 D CA -0.258 53.728 54.000 -0.025 0.000 0.862 302 D CB 0.467 41.199 40.800 -0.113 0.000 1.425 302 D HN 0.226 nan 8.370 nan 0.000 0.501 303 L N 0.959 122.079 121.223 -0.171 0.000 2.198 303 L HA -0.100 4.240 4.340 -0.000 0.000 0.218 303 L C 1.028 177.703 176.870 -0.326 0.000 1.084 303 L CA 1.970 56.687 54.840 -0.205 0.000 0.779 303 L CB -0.679 41.296 42.059 -0.139 0.000 0.890 303 L HN 0.602 nan 8.230 nan 0.000 0.439 304 G N 1.668 110.270 108.800 -0.329 0.000 2.417 304 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.285 304 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.285 304 G C 0.047 174.427 174.900 -0.867 0.000 0.715 304 G CA 0.216 45.081 45.100 -0.392 0.000 1.206 304 G HN 0.730 nan 8.290 nan 0.000 0.292 305 Q N 2.551 122.098 119.800 -0.422 0.000 2.244 305 Q HA 0.237 4.577 4.340 -0.000 0.000 0.276 305 Q C -0.576 175.397 176.000 -0.045 0.000 1.122 305 Q CA 0.022 55.652 55.803 -0.287 0.000 0.920 305 Q CB 0.255 28.868 28.738 -0.209 0.000 1.186 305 Q HN 0.487 nan 8.270 nan 0.000 0.393 306 F N 2.489 122.516 119.950 0.129 0.000 2.389 306 F HA 0.279 4.806 4.527 -0.000 0.000 0.337 306 F C 0.339 176.154 175.800 0.024 0.000 1.112 306 F CA -1.388 56.662 58.000 0.084 0.000 1.192 306 F CB 0.675 39.703 39.000 0.047 0.000 1.185 306 F HN 0.388 nan 8.300 nan 0.000 0.552 307 L N 3.833 125.145 121.223 0.148 0.000 2.380 307 L HA 0.237 4.577 4.340 -0.000 0.000 0.273 307 L C -0.479 176.120 176.870 -0.452 0.000 1.138 307 L CA -0.430 54.279 54.840 -0.218 0.000 0.832 307 L CB 0.199 42.117 42.059 -0.236 0.000 1.124 307 L HN 0.422 nan 8.230 nan 0.000 0.454 308 L N 4.763 125.642 121.223 -0.573 0.000 2.384 308 L HA 0.505 4.845 4.340 -0.000 0.000 0.261 308 L C -0.529 176.194 176.870 -0.245 0.000 1.024 308 L CA -0.304 54.322 54.840 -0.357 0.000 0.899 308 L CB 0.205 42.110 42.059 -0.257 0.000 1.243 308 L HN 0.324 nan 8.230 nan 0.000 0.449 309 F N 2.016 122.037 119.950 0.119 0.000 2.378 309 F HA 0.206 4.733 4.527 -0.000 0.000 0.319 309 F C 1.574 177.515 175.800 0.234 0.000 1.155 309 F CA -0.092 58.001 58.000 0.155 0.000 1.157 309 F CB 0.717 39.811 39.000 0.157 0.000 1.252 309 F HN 0.424 nan 8.300 nan 0.000 0.550 310 C N 0.356 119.927 119.300 0.452 0.000 3.019 310 C HA 0.121 4.581 4.460 -0.000 0.000 0.295 310 C C 1.173 176.390 174.990 0.380 0.000 1.256 310 C CA 0.141 59.401 59.018 0.404 0.000 1.706 310 C CB -1.577 26.391 27.740 0.380 0.000 2.153 310 C HN 0.857 nan 8.230 nan 0.000 0.618 311 H N 1.458 120.652 119.070 0.207 0.000 2.415 311 H HA -0.167 4.389 4.556 -0.000 0.000 0.323 311 H C -0.543 174.781 175.328 -0.008 0.000 1.035 311 H CA 1.509 57.532 56.048 -0.043 0.000 1.098 311 H CB -1.491 27.995 29.762 -0.459 0.000 1.575 311 H HN 0.614 nan 8.280 nan 0.000 0.387 312 I N -0.666 119.936 120.570 0.053 0.000 2.769 312 I HA 0.079 4.249 4.170 -0.000 0.000 0.298 312 I C 1.436 177.559 176.117 0.011 0.000 1.128 312 I CA -0.891 60.446 61.300 0.062 0.000 1.031 312 I CB 1.938 40.072 38.000 0.223 0.000 1.235 312 I HN -0.076 nan 8.210 nan 0.000 0.423 313 S N 2.218 117.884 115.700 -0.055 0.000 2.359 313 S HA -0.191 4.279 4.470 -0.000 0.000 0.223 313 S C 1.992 176.551 174.600 -0.068 0.000 1.039 313 S CA 2.407 60.556 58.200 -0.086 0.000 1.042 313 S CB -0.183 62.951 63.200 -0.110 0.000 0.915 313 S HN 0.904 nan 8.310 nan 0.000 0.439 314 S N 1.301 116.939 115.700 -0.104 0.000 2.355 314 S HA -0.145 4.325 4.470 -0.000 0.000 0.222 314 S C 1.568 176.008 174.600 -0.266 0.000 1.031 314 S CA 1.433 59.500 58.200 -0.221 0.000 0.993 314 S CB -0.812 62.173 63.200 -0.359 0.000 0.859 314 S HN 0.665 nan 8.310 nan 0.000 0.453 315 H N 1.081 120.089 119.070 -0.105 0.000 2.462 315 H HA 0.165 4.721 4.556 -0.000 0.000 0.292 315 H C 2.313 177.567 175.328 -0.124 0.000 1.049 315 H CA 1.057 56.984 56.048 -0.201 0.000 1.334 315 H CB -0.321 29.437 29.762 -0.006 0.000 1.404 315 H HN 0.468 nan 8.280 nan 0.000 0.544 316 Q N 0.576 120.423 119.800 0.078 0.000 1.800 316 Q HA -0.346 3.994 4.340 -0.000 0.000 0.292 316 Q C 1.924 177.965 176.000 0.069 0.000 1.027 316 Q CA 2.115 57.961 55.803 0.072 0.000 0.890 316 Q CB -0.408 28.348 28.738 0.030 0.000 0.968 316 Q HN 0.595 nan 8.270 nan 0.000 0.415 317 H N 0.928 119.983 119.070 -0.025 0.000 2.286 317 H HA -0.208 4.348 4.556 -0.000 0.000 0.284 317 H C 0.611 175.936 175.328 -0.004 0.000 1.116 317 H CA 2.413 58.452 56.048 -0.015 0.000 1.175 317 H CB -0.293 29.453 29.762 -0.027 0.000 1.347 317 H HN 0.551 nan 8.280 nan 0.000 0.475 318 D N -0.006 120.432 120.400 0.062 0.000 3.072 318 D HA 0.184 4.824 4.640 -0.000 0.000 0.250 318 D C 0.751 177.066 176.300 0.024 0.000 1.304 318 D CA 0.382 54.396 54.000 0.022 0.000 0.861 318 D CB -0.481 40.352 40.800 0.056 0.000 1.062 318 D HN 0.479 nan 8.370 nan 0.000 0.481 319 G N -0.177 108.653 108.800 0.051 0.000 2.642 319 G HA2 0.623 4.583 3.960 -0.000 0.000 0.291 319 G HA3 0.623 4.583 3.960 -0.000 0.000 0.291 319 G C -0.402 174.588 174.900 0.150 0.000 1.345 319 G CA -1.007 44.176 45.100 0.138 0.000 1.043 319 G HN 0.193 nan 8.290 nan 0.000 0.528 320 M N -0.049 119.651 119.600 0.166 0.000 2.404 320 M HA 0.549 5.029 4.480 -0.000 0.000 0.338 320 M C -0.507 175.794 176.300 0.001 0.000 1.150 320 M CA -0.138 55.213 55.300 0.086 0.000 1.016 320 M CB 2.258 34.913 32.600 0.091 0.000 1.672 320 M HN 0.426 nan 8.290 nan 0.000 0.448 321 E N 0.874 121.017 120.200 -0.095 0.000 2.390 321 E HA 0.849 5.199 4.350 -0.000 0.000 0.280 321 E C -1.760 174.664 176.600 -0.293 0.000 0.992 321 E CA -0.883 55.392 56.400 -0.209 0.000 0.790 321 E CB 2.833 32.410 29.700 -0.206 0.000 1.248 321 E HN 0.791 nan 8.360 nan 0.000 0.447 322 A N 1.233 123.797 122.820 -0.428 0.000 2.569 322 A HA 0.544 4.864 4.320 -0.000 0.000 0.292 322 A C -2.161 175.122 177.584 -0.501 0.000 1.032 322 A CA -0.693 51.083 52.037 -0.436 0.000 0.669 322 A CB 0.469 19.258 19.000 -0.350 0.000 1.290 322 A HN 0.513 nan 8.150 nan 0.000 0.422 323 Y N -0.620 119.584 120.300 -0.159 0.000 2.612 323 Y HA 0.651 5.201 4.550 0.000 0.000 0.334 323 Y C 0.462 176.279 175.900 -0.140 0.000 1.227 323 Y CA -0.241 57.779 58.100 -0.133 0.000 1.356 323 Y CB 1.843 40.233 38.460 -0.117 0.000 1.534 323 Y HN 0.742 nan 8.280 nan 0.000 0.576 324 V N -0.804 119.158 119.914 0.080 0.000 2.925 324 V HA 0.189 4.309 4.120 -0.000 0.000 0.252 324 V C -0.695 175.322 176.094 -0.127 0.000 0.913 324 V CA -1.433 60.852 62.300 -0.026 0.000 0.933 324 V CB 0.717 32.557 31.823 0.029 0.000 1.039 324 V HN 0.745 nan 8.190 nan 0.000 0.507 325 K N 0.949 121.292 120.400 -0.094 0.000 2.611 325 K HA 0.156 4.476 4.320 -0.000 0.000 0.193 325 K C 0.590 177.115 176.600 -0.126 0.000 1.026 325 K CA 0.226 56.436 56.287 -0.129 0.000 1.063 325 K CB 0.147 32.602 32.500 -0.076 0.000 0.839 325 K HN 0.724 nan 8.250 nan 0.000 0.505 326 V N 2.506 122.352 119.914 -0.114 0.000 5.694 326 V HA -0.269 3.851 4.120 -0.000 0.000 0.124 326 V C 0.224 176.307 176.094 -0.017 0.000 0.737 326 V CA 0.912 63.183 62.300 -0.048 0.000 0.498 326 V CB -1.744 30.014 31.823 -0.109 0.000 0.174 326 V HN 0.386 nan 8.190 nan 0.000 0.335 327 D N 1.448 121.868 120.400 0.034 0.000 2.437 327 D HA 0.601 5.241 4.640 -0.000 0.000 0.259 327 D C 0.709 177.098 176.300 0.148 0.000 1.118 327 D CA 0.083 54.103 54.000 0.034 0.000 1.017 327 D CB 1.258 42.074 40.800 0.026 0.000 1.120 327 D HN 0.502 nan 8.370 nan 0.000 0.541 328 S N -0.561 115.206 115.700 0.111 0.000 2.612 328 S HA 0.165 4.635 4.470 -0.000 0.000 0.253 328 S C -0.324 174.373 174.600 0.162 0.000 1.346 328 S CA -0.659 57.664 58.200 0.204 0.000 0.976 328 S CB 0.437 63.690 63.200 0.088 0.000 0.949 328 S HN 0.478 nan 8.310 nan 0.000 0.584 329 c N 1.651 120.327 118.600 0.127 0.000 2.411 329 c HA 0.478 5.048 4.570 -0.000 0.000 0.330 329 c C -0.745 173.384 174.090 0.065 0.000 1.224 329 c CA -0.997 55.380 56.329 0.079 0.000 1.770 329 c CB 0.724 43.253 42.510 0.031 0.000 2.297 329 c HN 0.790 nan 8.230 nan 0.000 0.507 330 P HA -0.103 nan 4.420 nan 0.000 0.213 330 P C 1.198 178.527 177.300 0.049 0.000 1.170 330 P CA 0.916 64.053 63.100 0.062 0.000 0.893 330 P CB 0.123 31.869 31.700 0.077 0.000 0.784 331 E N -0.013 120.217 120.200 0.049 0.000 2.501 331 E HA -0.131 4.219 4.350 -0.000 0.000 0.203 331 E C -0.300 176.315 176.600 0.025 0.000 1.072 331 E CA 0.604 57.026 56.400 0.037 0.000 0.885 331 E CB -0.701 29.023 29.700 0.040 0.000 0.813 331 E HN 0.330 nan 8.360 nan 0.000 0.556 332 E N 1.240 121.455 120.200 0.025 0.000 2.102 332 E HA 0.245 4.595 4.350 -0.000 0.000 0.263 332 E C -2.101 174.514 176.600 0.024 0.000 0.894 332 E CA -1.771 54.641 56.400 0.021 0.000 0.746 332 E CB 1.197 30.908 29.700 0.019 0.000 1.129 332 E HN 0.159 nan 8.360 nan 0.000 0.416 378 H N 1.751 120.803 119.070 -0.029 0.000 2.394 378 H HA 0.399 4.955 4.556 -0.000 0.000 0.258 378 H C -1.907 173.404 175.328 -0.029 0.000 1.608 378 H CA -0.841 55.190 56.048 -0.029 0.000 1.531 378 H CB -0.278 29.466 29.762 -0.030 0.000 1.700 378 H HN 0.001 nan 8.280 nan 0.000 0.779 379 P HA 0.198 nan 4.420 nan 0.000 0.294 379 P C -0.489 176.823 177.300 0.021 0.000 1.294 379 P CA -0.658 62.471 63.100 0.048 0.000 0.827 379 P CB 1.623 33.329 31.700 0.009 0.000 0.992 380 K N 0.908 121.321 120.400 0.022 0.000 2.118 380 K HA 0.438 4.758 4.320 -0.000 0.000 0.240 380 K C 0.095 176.675 176.600 -0.033 0.000 1.035 380 K CA -0.158 56.086 56.287 -0.071 0.000 0.899 380 K CB 0.029 32.425 32.500 -0.173 0.000 1.085 380 K HN 0.350 nan 8.250 nan 0.000 0.498 381 T N 1.065 115.528 114.554 -0.152 0.000 3.103 381 T HA 0.321 4.671 4.350 -0.000 0.000 0.352 381 T C -1.479 173.161 174.700 -0.100 0.000 1.048 381 T CA -0.670 61.399 62.100 -0.052 0.000 1.175 381 T CB -0.258 68.578 68.868 -0.053 0.000 1.029 381 T HN 0.394 nan 8.240 nan 0.000 0.498 382 W N 3.459 124.730 121.300 -0.047 0.000 2.215 382 W HA 0.582 5.242 4.660 -0.000 0.000 0.342 382 W C -0.011 176.481 176.519 -0.046 0.000 1.237 382 W CA -0.355 56.971 57.345 -0.031 0.000 1.283 382 W CB 0.878 30.365 29.460 0.046 0.000 1.131 382 W HN 0.439 nan 8.180 nan 0.000 0.606 383 V N 0.382 120.366 119.914 0.117 0.000 2.733 383 V HA 0.462 4.582 4.120 -0.000 0.000 0.306 383 V C -0.869 175.038 176.094 -0.310 0.000 1.084 383 V CA -1.141 61.101 62.300 -0.097 0.000 0.905 383 V CB 1.628 33.326 31.823 -0.208 0.000 1.010 383 V HN 0.605 nan 8.190 nan 0.000 0.424 384 H N 3.531 122.460 119.070 -0.236 0.000 3.013 384 H HA 0.401 4.957 4.556 -0.000 0.000 0.326 384 H C -1.754 173.446 175.328 -0.212 0.000 0.973 384 H CA -0.321 55.637 56.048 -0.151 0.000 1.369 384 H CB 1.885 31.596 29.762 -0.085 0.000 1.598 384 H HN 0.768 nan 8.280 nan 0.000 0.518 385 Y N 3.810 124.185 120.300 0.124 0.000 2.518 385 Y HA 0.320 4.870 4.550 0.000 0.000 0.344 385 Y C 0.540 176.621 175.900 0.301 0.000 0.982 385 Y CA -0.336 57.848 58.100 0.140 0.000 1.234 385 Y CB 0.494 38.835 38.460 -0.199 0.000 1.114 385 Y HN 0.355 nan 8.280 nan 0.000 0.515 386 I N 2.842 123.762 120.570 0.583 0.000 2.530 386 I HA 0.752 4.922 4.170 -0.000 0.000 0.297 386 I C -0.290 176.227 176.117 0.666 0.000 1.011 386 I CA -1.034 60.611 61.300 0.577 0.000 1.107 386 I CB 1.925 40.182 38.000 0.428 0.000 1.285 386 I HN 0.567 nan 8.210 nan 0.000 0.436 387 A N 4.008 127.168 122.820 0.567 0.000 2.355 387 A HA 0.902 5.222 4.320 -0.000 0.000 0.324 387 A C -0.480 177.212 177.584 0.180 0.000 1.117 387 A CA -0.649 51.545 52.037 0.261 0.000 0.785 387 A CB 1.462 20.659 19.000 0.328 0.000 1.254 387 A HN 0.794 nan 8.150 nan 0.000 0.453 388 A N 1.179 124.030 122.820 0.052 0.000 2.301 388 A HA 0.668 4.988 4.320 -0.000 0.000 0.298 388 A C -0.077 177.570 177.584 0.106 0.000 1.185 388 A CA -0.267 51.772 52.037 0.003 0.000 0.830 388 A CB 0.342 19.380 19.000 0.064 0.000 1.112 388 A HN 0.911 nan 8.150 nan 0.000 0.508 389 E N 2.649 122.927 120.200 0.130 0.000 2.335 389 E HA 0.252 4.602 4.350 -0.000 0.000 0.280 389 E C -1.273 175.401 176.600 0.123 0.000 0.918 389 E CA -0.460 56.027 56.400 0.144 0.000 0.765 389 E CB 1.294 31.097 29.700 0.172 0.000 1.218 389 E HN 0.748 nan 8.360 nan 0.000 0.425 390 E N 2.952 123.242 120.200 0.150 0.000 2.331 390 E HA 0.309 4.659 4.350 -0.000 0.000 0.272 390 E C -0.143 176.496 176.600 0.064 0.000 1.036 390 E CA -0.244 56.238 56.400 0.137 0.000 0.864 390 E CB 1.914 31.774 29.700 0.267 0.000 1.035 390 E HN 0.475 nan 8.360 nan 0.000 0.408 391 E N 1.203 121.402 120.200 -0.001 0.000 2.350 391 E HA 0.235 4.585 4.350 -0.000 0.000 0.243 391 E C -1.416 175.159 176.600 -0.042 0.000 0.959 391 E CA -0.684 55.691 56.400 -0.043 0.000 0.883 391 E CB 1.657 31.274 29.700 -0.138 0.000 1.820 391 E HN 0.351 nan 8.360 nan 0.000 0.441 392 D N -0.189 120.176 120.400 -0.059 0.000 2.457 392 D HA 0.382 5.022 4.640 -0.000 0.000 0.240 392 D C -1.655 174.668 176.300 0.039 0.000 1.041 392 D CA -0.218 53.775 54.000 -0.011 0.000 0.861 392 D CB 1.216 42.025 40.800 0.014 0.000 1.394 392 D HN 0.231 nan 8.370 nan 0.000 0.473 393 W N 1.828 123.012 121.300 -0.193 0.000 2.554 393 W HA 0.208 4.868 4.660 0.000 0.000 0.324 393 W C -0.766 175.552 176.519 -0.335 0.000 1.018 393 W CA -0.765 56.424 57.345 -0.260 0.000 1.243 393 W CB 1.403 30.635 29.460 -0.380 0.000 1.345 393 W HN 0.214 nan 8.180 nan 0.000 0.441 394 D N 4.334 124.903 120.400 0.282 0.000 2.411 394 D HA 0.035 4.675 4.640 -0.000 0.000 0.225 394 D C 0.636 176.659 176.300 -0.461 0.000 1.156 394 D CA -0.011 53.910 54.000 -0.131 0.000 0.874 394 D CB 0.691 41.509 40.800 0.029 0.000 1.034 394 D HN 0.357 nan 8.370 nan 0.000 0.502 395 Y N 2.136 122.200 120.300 -0.393 0.000 2.274 395 Y HA -0.000 4.550 4.550 0.000 0.000 0.290 395 Y C 1.581 177.342 175.900 -0.232 0.000 1.145 395 Y CA 0.716 58.545 58.100 -0.450 0.000 1.203 395 Y CB -0.005 38.303 38.460 -0.252 0.000 0.984 395 Y HN 0.476 nan 8.280 nan 0.000 0.533 396 A N -0.598 122.228 122.820 0.011 0.000 3.317 396 A HA 0.431 4.751 4.320 -0.000 0.000 0.307 396 A C -2.192 175.379 177.584 -0.021 0.000 1.003 396 A CA -1.034 51.012 52.037 0.014 0.000 0.882 396 A CB 0.200 19.259 19.000 0.099 0.000 1.136 396 A HN 0.025 nan 8.150 nan 0.000 0.488 397 P HA -0.080 nan 4.420 nan 0.000 0.209 397 P C 1.912 179.190 177.300 -0.037 0.000 1.201 397 P CA 0.067 63.146 63.100 -0.036 0.000 0.911 397 P CB 0.138 31.818 31.700 -0.033 0.000 0.758 398 L N -0.192 120.985 121.223 -0.075 0.000 2.026 398 L HA -0.144 4.196 4.340 -0.000 0.000 0.231 398 L C 0.794 177.645 176.870 -0.031 0.000 1.095 398 L CA 2.251 57.055 54.840 -0.060 0.000 0.810 398 L CB -0.948 41.055 42.059 -0.094 0.000 0.909 398 L HN -0.092 nan 8.230 nan 0.000 0.444 399 V N 0.769 120.666 119.914 -0.028 0.000 2.472 399 V HA 0.462 4.582 4.120 -0.000 0.000 0.290 399 V C -0.404 175.688 176.094 -0.004 0.000 1.037 399 V CA -0.638 61.656 62.300 -0.009 0.000 0.908 399 V CB 1.510 33.334 31.823 0.002 0.000 0.985 399 V HN 0.323 nan 8.190 nan 0.000 0.454 400 L N 4.643 125.863 121.223 -0.005 0.000 2.565 400 L HA 0.969 5.309 4.340 -0.000 0.000 0.261 400 L C -0.667 176.195 176.870 -0.014 0.000 0.932 400 L CA -0.504 54.331 54.840 -0.008 0.000 0.878 400 L CB 1.873 43.941 42.059 0.014 0.000 1.333 400 L HN 0.679 nan 8.230 nan 0.000 0.409 401 A N 2.177 124.979 122.820 -0.030 0.000 3.019 401 A HA 0.595 4.915 4.320 -0.000 0.000 0.202 401 A C -2.597 174.969 177.584 -0.030 0.000 0.924 401 A CA -0.429 51.593 52.037 -0.026 0.000 1.156 401 A CB -0.345 18.639 19.000 -0.027 0.000 1.265 401 A HN 0.644 nan 8.150 nan 0.000 0.526 402 P HA 0.823 nan 4.420 nan 0.000 0.280 402 P C -0.594 176.708 177.300 0.003 0.000 1.272 402 P CA 0.144 63.237 63.100 -0.012 0.000 0.819 402 P CB 2.118 33.822 31.700 0.006 0.000 1.122 403 D N -1.595 118.811 120.400 0.010 0.000 2.767 403 D HA 0.026 4.666 4.640 -0.000 0.000 0.092 403 D C -0.500 175.816 176.300 0.026 0.000 1.440 403 D CA 0.070 54.079 54.000 0.015 0.000 1.362 403 D CB -0.344 40.459 40.800 0.006 0.000 2.385 403 D HN 0.437 nan 8.370 nan 0.000 0.246 404 D N -0.107 120.307 120.400 0.023 0.000 2.462 404 D HA 0.112 4.752 4.640 -0.000 0.000 0.221 404 D C 1.180 177.495 176.300 0.025 0.000 1.173 404 D CA -0.133 53.887 54.000 0.033 0.000 0.831 404 D CB 0.170 40.987 40.800 0.029 0.000 1.001 404 D HN 0.006 nan 8.370 nan 0.000 0.499 405 R N 0.231 120.738 120.500 0.013 0.000 2.293 405 R HA 0.093 4.433 4.340 -0.000 0.000 0.219 405 R C -0.238 176.055 176.300 -0.011 0.000 1.091 405 R CA 0.543 56.641 56.100 -0.004 0.000 1.004 405 R CB 0.082 30.377 30.300 -0.010 0.000 0.865 405 R HN 0.162 nan 8.270 nan 0.000 0.469 406 S N -2.970 112.738 115.700 0.013 0.000 2.703 406 S HA 0.231 4.701 4.470 -0.000 0.000 0.273 406 S C -0.402 174.288 174.600 0.150 0.000 1.178 406 S CA -0.735 57.478 58.200 0.021 0.000 0.838 406 S CB 0.352 63.553 63.200 0.002 0.000 1.178 406 S HN -0.025 nan 8.310 nan 0.000 0.494 407 Y N 2.122 122.481 120.300 0.097 0.000 2.314 407 Y HA -0.011 4.539 4.550 -0.000 0.000 0.293 407 Y C 2.415 178.511 175.900 0.327 0.000 1.129 407 Y CA 1.329 59.549 58.100 0.200 0.000 1.201 407 Y CB -0.464 38.133 38.460 0.228 0.000 0.999 407 Y HN 0.743 nan 8.280 nan 0.000 0.541 408 K N -1.150 119.414 120.400 0.274 0.000 2.155 408 K HA -0.067 4.253 4.320 -0.000 0.000 0.203 408 K C 1.986 178.614 176.600 0.046 0.000 1.052 408 K CA 1.654 57.887 56.287 -0.091 0.000 0.948 408 K CB -0.509 31.420 32.500 -0.953 0.000 0.728 408 K HN -0.118 nan 8.250 nan 0.000 0.448 409 S N 1.132 116.871 115.700 0.066 0.000 2.399 409 S HA -0.131 4.339 4.470 -0.000 0.000 0.231 409 S C 1.876 176.555 174.600 0.130 0.000 1.022 409 S CA 1.250 59.491 58.200 0.069 0.000 0.983 409 S CB -0.202 63.028 63.200 0.050 0.000 0.803 409 S HN 0.414 nan 8.310 nan 0.000 0.480 410 Q N -0.766 119.146 119.800 0.188 0.000 2.297 410 Q HA 0.013 4.353 4.340 -0.000 0.000 0.204 410 Q C -0.348 175.710 176.000 0.096 0.000 0.962 410 Q CA 0.522 56.399 55.803 0.124 0.000 0.879 410 Q CB 0.043 28.831 28.738 0.084 0.000 0.947 410 Q HN 0.530 nan 8.270 nan 0.000 0.462 411 Y N 0.481 120.867 120.300 0.143 0.000 2.480 411 Y HA 0.125 4.675 4.550 -0.000 0.000 0.338 411 Y C 0.293 176.328 175.900 0.225 0.000 1.220 411 Y CA -0.003 58.215 58.100 0.197 0.000 1.430 411 Y CB 0.396 39.005 38.460 0.248 0.000 1.311 411 Y HN 0.102 nan 8.280 nan 0.000 0.575 412 L N 3.375 124.847 121.223 0.415 0.000 1.152 412 L HA -0.293 4.047 4.340 -0.000 0.000 0.395 412 L C -0.871 176.148 176.870 0.249 0.000 1.003 412 L CA -0.179 54.883 54.840 0.369 0.000 1.222 412 L CB -0.208 42.030 42.059 0.298 0.000 0.742 412 L HN 0.955 nan 8.230 nan 0.000 0.402 413 N N 2.298 121.154 118.700 0.259 0.000 2.637 413 N HA -0.242 4.498 4.740 -0.000 0.000 0.287 413 N C -0.000 175.656 175.510 0.244 0.000 1.130 413 N CA 1.307 54.525 53.050 0.279 0.000 0.764 413 N CB -0.936 37.657 38.487 0.177 0.000 0.935 413 N HN 0.687 nan 8.380 nan 0.000 0.558 414 N N 0.421 119.335 118.700 0.357 0.000 3.167 414 N HA 0.193 4.933 4.740 -0.000 0.000 0.318 414 N C 1.050 176.605 175.510 0.075 0.000 1.268 414 N CA 0.551 53.735 53.050 0.224 0.000 1.197 414 N CB -0.150 38.510 38.487 0.290 0.000 1.464 414 N HN 0.628 nan 8.380 nan 0.000 0.555 415 G N 0.127 108.947 108.800 0.034 0.000 3.054 415 G HA2 0.188 4.148 3.960 -0.000 0.000 0.201 415 G HA3 0.188 4.148 3.960 -0.000 0.000 0.201 415 G C -1.219 173.676 174.900 -0.007 0.000 1.694 415 G CA -0.182 44.903 45.100 -0.024 0.000 0.742 415 G HN 0.249 nan 8.290 nan 0.000 0.790 416 P HA 0.147 nan 4.420 nan 0.000 0.211 416 P C 0.461 177.748 177.300 -0.022 0.000 1.191 416 P CA 0.503 63.587 63.100 -0.026 0.000 0.909 416 P CB -0.081 31.591 31.700 -0.047 0.000 0.770 417 Q N 0.173 119.946 119.800 -0.046 0.000 2.311 417 Q HA 0.142 4.482 4.340 -0.000 0.000 0.272 417 Q C 0.539 176.559 176.000 0.033 0.000 1.012 417 Q CA 0.869 56.627 55.803 -0.075 0.000 0.891 417 Q CB 0.158 28.755 28.738 -0.235 0.000 1.201 417 Q HN 0.008 nan 8.270 nan 0.000 0.391 418 R N 3.165 123.699 120.500 0.058 0.000 2.395 418 R HA 0.148 4.488 4.340 -0.000 0.000 0.280 418 R C 0.266 176.640 176.300 0.122 0.000 0.742 418 R CA 0.233 56.401 56.100 0.113 0.000 0.969 418 R CB 0.001 30.351 30.300 0.083 0.000 1.679 418 R HN 0.795 nan 8.270 nan 0.000 0.480 419 I N -1.352 119.291 120.570 0.122 0.000 2.590 419 I HA 0.403 4.573 4.170 -0.000 0.000 0.167 419 I C 1.080 177.279 176.117 0.137 0.000 1.434 419 I CA -0.136 61.229 61.300 0.109 0.000 0.559 419 I CB -0.441 37.614 38.000 0.091 0.000 1.902 419 I HN -0.078 nan 8.210 nan 0.000 1.069 420 G N 0.599 109.470 108.800 0.119 0.000 2.313 420 G HA2 0.261 4.221 3.960 -0.000 0.000 0.250 420 G HA3 0.261 4.221 3.960 -0.000 0.000 0.250 420 G C -0.366 174.619 174.900 0.142 0.000 1.281 420 G CA -0.507 44.659 45.100 0.110 0.000 0.917 420 G HN 0.505 nan 8.290 nan 0.000 0.501 421 R N 1.769 122.349 120.500 0.134 0.000 2.202 421 R HA 0.306 4.646 4.340 -0.000 0.000 0.334 421 R C 0.193 176.427 176.300 -0.110 0.000 1.036 421 R CA -0.322 55.852 56.100 0.124 0.000 0.878 421 R CB 1.231 31.749 30.300 0.362 0.000 1.067 421 R HN 0.471 nan 8.270 nan 0.000 0.457 422 K N 3.552 123.616 120.400 -0.559 0.000 2.358 422 K HA 0.305 4.625 4.320 -0.000 0.000 0.260 422 K C -1.421 174.682 176.600 -0.829 0.000 0.956 422 K CA -0.545 55.264 56.287 -0.796 0.000 0.834 422 K CB 0.801 32.555 32.500 -1.243 0.000 1.102 422 K HN 0.392 nan 8.250 nan 0.000 0.431 423 Y N 1.202 121.233 120.300 -0.449 0.000 2.602 423 Y HA 0.330 4.880 4.550 0.000 0.000 0.342 423 Y C -0.265 175.545 175.900 -0.150 0.000 1.029 423 Y CA -0.997 56.954 58.100 -0.249 0.000 1.080 423 Y CB 1.599 39.937 38.460 -0.203 0.000 1.284 423 Y HN 0.329 nan 8.280 nan 0.000 0.485 424 K N 2.915 123.385 120.400 0.116 0.000 2.264 424 K HA 0.348 4.668 4.320 -0.000 0.000 0.277 424 K C -0.900 175.657 176.600 -0.071 0.000 1.067 424 K CA -0.385 55.945 56.287 0.073 0.000 0.900 424 K CB 0.320 32.928 32.500 0.181 0.000 1.124 424 K HN 0.618 nan 8.250 nan 0.000 0.469 425 K N 1.753 122.052 120.400 -0.168 0.000 2.280 425 K HA 0.400 4.720 4.320 -0.000 0.000 0.234 425 K C -1.141 175.228 176.600 -0.385 0.000 1.028 425 K CA -0.979 55.106 56.287 -0.335 0.000 0.882 425 K CB 2.177 34.567 32.500 -0.184 0.000 1.194 425 K HN 0.244 nan 8.250 nan 0.000 0.458 426 V N 3.142 122.839 119.914 -0.362 0.000 2.327 426 V HA 0.280 4.400 4.120 -0.000 0.000 0.272 426 V C -1.518 174.544 176.094 -0.054 0.000 1.019 426 V CA -0.648 61.565 62.300 -0.145 0.000 0.814 426 V CB 0.464 32.295 31.823 0.013 0.000 1.040 426 V HN 0.694 nan 8.190 nan 0.000 0.440 427 R N 4.495 124.981 120.500 -0.024 0.000 2.474 427 R HA 0.675 5.015 4.340 -0.000 0.000 0.295 427 R C -0.631 175.797 176.300 0.213 0.000 0.980 427 R CA -0.691 55.461 56.100 0.087 0.000 0.934 427 R CB 0.429 30.709 30.300 -0.034 0.000 1.101 427 R HN 0.330 nan 8.270 nan 0.000 0.469 428 F N 2.113 122.114 119.950 0.086 0.000 2.635 428 F HA 0.104 4.631 4.527 0.000 0.000 0.379 428 F C 0.370 176.258 175.800 0.146 0.000 1.094 428 F CA 0.825 58.936 58.000 0.184 0.000 1.300 428 F CB 0.386 39.545 39.000 0.265 0.000 1.035 428 F HN 0.425 nan 8.300 nan 0.000 0.581 429 M N 3.167 122.951 119.600 0.307 0.000 2.322 429 M HA 0.577 5.057 4.480 -0.000 0.000 0.285 429 M C -1.200 175.240 176.300 0.234 0.000 1.119 429 M CA -1.098 54.320 55.300 0.196 0.000 0.953 429 M CB 1.601 34.241 32.600 0.067 0.000 1.701 429 M HN 0.523 nan 8.290 nan 0.000 0.479 430 A N 3.679 126.600 122.820 0.169 0.000 2.304 430 A HA 0.774 5.094 4.320 -0.000 0.000 0.301 430 A C -1.450 176.145 177.584 0.017 0.000 1.132 430 A CA -0.152 52.022 52.037 0.228 0.000 0.819 430 A CB 0.440 19.587 19.000 0.245 0.000 1.094 430 A HN 0.770 nan 8.150 nan 0.000 0.492 431 Y N -0.311 120.063 120.300 0.124 0.000 2.631 431 Y HA 0.360 4.910 4.550 0.000 0.000 0.328 431 Y C 1.829 177.661 175.900 -0.114 0.000 1.118 431 Y CA 0.085 58.158 58.100 -0.045 0.000 1.206 431 Y CB 1.740 40.088 38.460 -0.187 0.000 1.337 431 Y HN 0.711 nan 8.280 nan 0.000 0.515 432 T N -0.539 114.014 114.554 -0.003 0.000 2.809 432 T HA 0.004 4.354 4.350 -0.000 0.000 0.260 432 T C -0.503 174.042 174.700 -0.258 0.000 1.039 432 T CA 1.343 63.404 62.100 -0.065 0.000 1.141 432 T CB -0.192 68.643 68.868 -0.055 0.000 0.869 432 T HN 0.703 nan 8.240 nan 0.000 0.437 433 D N -0.809 119.220 120.400 -0.619 0.000 2.665 433 D HA 0.225 4.865 4.640 -0.000 0.000 0.287 433 D C 0.489 176.060 176.300 -1.216 0.000 1.266 433 D CA -0.754 52.548 54.000 -1.163 0.000 0.830 433 D CB 0.615 41.089 40.800 -0.544 0.000 1.356 433 D HN -0.219 nan 8.370 nan 0.000 0.437 434 E N -0.222 119.363 120.200 -1.026 0.000 2.136 434 E HA -0.180 4.170 4.350 -0.000 0.000 0.202 434 E C 0.703 177.213 176.600 -0.151 0.000 1.019 434 E CA 1.826 57.991 56.400 -0.392 0.000 0.819 434 E CB -0.448 29.202 29.700 -0.084 0.000 0.739 434 E HN 0.599 nan 8.360 nan 0.000 0.458 435 T N 0.349 114.789 114.554 -0.189 0.000 3.058 435 T HA -0.065 4.285 4.350 -0.000 0.000 0.249 435 T C 0.013 174.622 174.700 -0.152 0.000 0.949 435 T CA -0.260 61.780 62.100 -0.100 0.000 1.204 435 T CB -1.107 67.707 68.868 -0.089 0.000 0.963 435 T HN -0.077 nan 8.240 nan 0.000 0.634 436 F N 4.149 123.960 119.950 -0.231 0.000 2.625 436 F HA 0.282 4.809 4.527 -0.000 0.000 0.373 436 F C 1.480 176.968 175.800 -0.519 0.000 1.158 436 F CA -0.125 57.627 58.000 -0.415 0.000 1.354 436 F CB -0.103 38.599 39.000 -0.497 0.000 1.692 436 F HN 0.553 nan 8.300 nan 0.000 0.634 437 K N -0.662 119.676 120.400 -0.103 0.000 2.266 437 K HA 0.107 4.427 4.320 -0.000 0.000 0.209 437 K C 0.643 177.388 176.600 0.241 0.000 1.065 437 K CA 0.390 56.692 56.287 0.025 0.000 0.946 437 K CB 0.217 32.724 32.500 0.012 0.000 1.069 437 K HN 0.038 nan 8.250 nan 0.000 0.472 438 T N 2.639 117.313 114.554 0.201 0.000 2.754 438 T HA 0.099 4.449 4.350 -0.000 0.000 0.282 438 T C -0.036 174.778 174.700 0.189 0.000 0.923 438 T CA -0.198 62.001 62.100 0.165 0.000 1.164 438 T CB 0.459 69.363 68.868 0.059 0.000 0.873 438 T HN 0.035 nan 8.240 nan 0.000 0.537 439 R N 3.327 123.896 120.500 0.115 0.000 2.485 439 R HA -0.064 4.276 4.340 -0.000 0.000 0.304 439 R C 0.245 176.459 176.300 -0.144 0.000 0.934 439 R CA 0.518 56.558 56.100 -0.100 0.000 1.102 439 R CB 0.084 30.378 30.300 -0.010 0.000 0.906 439 R HN 0.479 nan 8.270 nan 0.000 0.407 440 E N 3.595 123.632 120.200 -0.273 0.000 2.180 440 E HA 0.117 4.467 4.350 -0.000 0.000 0.283 440 E C -0.330 176.215 176.600 -0.092 0.000 1.061 440 E CA 0.011 56.326 56.400 -0.141 0.000 0.861 440 E CB 1.047 30.669 29.700 -0.130 0.000 1.056 440 E HN 0.721 nan 8.360 nan 0.000 0.407 441 A N 4.744 127.538 122.820 -0.043 0.000 2.580 441 A HA 0.014 4.334 4.320 -0.000 0.000 0.244 441 A C 0.305 177.858 177.584 -0.051 0.000 1.045 441 A CA 0.092 52.114 52.037 -0.025 0.000 0.761 441 A CB -0.390 18.613 19.000 0.005 0.000 0.962 441 A HN 0.490 nan 8.150 nan 0.000 0.512 442 I N 1.086 121.612 120.570 -0.074 0.000 2.970 442 I HA 0.217 4.387 4.170 -0.000 0.000 0.310 442 I C 0.941 176.882 176.117 -0.293 0.000 1.010 442 I CA -0.030 61.194 61.300 -0.128 0.000 1.228 442 I CB 0.548 38.494 38.000 -0.090 0.000 1.433 442 I HN 0.529 nan 8.210 nan 0.000 0.573 443 Q N 2.065 121.708 119.800 -0.261 0.000 2.788 443 Q HA 0.155 4.495 4.340 -0.000 0.000 0.278 443 Q C 0.095 175.967 176.000 -0.212 0.000 1.126 443 Q CA -0.419 55.192 55.803 -0.320 0.000 1.017 443 Q CB 0.323 29.007 28.738 -0.091 0.000 1.219 443 Q HN 0.710 nan 8.270 nan 0.000 0.503 444 H N -0.495 118.658 119.070 0.138 0.000 2.553 444 H HA -0.185 4.371 4.556 -0.000 0.000 0.292 444 H C 1.270 176.795 175.328 0.328 0.000 1.069 444 H CA 1.352 57.541 56.048 0.234 0.000 1.203 444 H CB -0.144 29.741 29.762 0.205 0.000 1.346 444 H HN 0.456 nan 8.280 nan 0.000 0.608 445 E N 0.455 120.853 120.200 0.329 0.000 2.251 445 E HA -0.044 4.306 4.350 -0.000 0.000 0.194 445 E C 1.759 178.425 176.600 0.110 0.000 0.964 445 E CA 0.785 57.356 56.400 0.285 0.000 0.868 445 E CB -0.327 29.503 29.700 0.216 0.000 0.828 445 E HN 0.375 nan 8.360 nan 0.000 0.481 446 S N -0.316 115.407 115.700 0.039 0.000 2.603 446 S HA 0.314 4.784 4.470 -0.000 0.000 0.220 446 S C 1.633 176.171 174.600 -0.103 0.000 0.967 446 S CA 0.017 58.195 58.200 -0.036 0.000 0.920 446 S CB -0.662 62.532 63.200 -0.009 0.000 0.773 446 S HN 0.584 nan 8.310 nan 0.000 0.529 447 G N 3.012 111.725 108.800 -0.144 0.000 2.699 447 G HA2 -0.453 3.507 3.960 -0.000 0.000 0.347 447 G HA3 -0.453 3.507 3.960 -0.000 0.000 0.347 447 G C 0.779 175.678 174.900 -0.001 0.000 1.225 447 G CA 0.780 45.790 45.100 -0.149 0.000 0.973 447 G HN 0.743 nan 8.290 nan 0.000 0.551 448 I N 1.014 121.666 120.570 0.137 0.000 2.493 448 I HA 0.165 4.335 4.170 -0.000 0.000 0.254 448 I C 1.444 177.550 176.117 -0.018 0.000 1.160 448 I CA 0.204 61.539 61.300 0.058 0.000 1.445 448 I CB -0.194 37.929 38.000 0.205 0.000 1.086 448 I HN 0.364 nan 8.210 nan 0.000 0.433 449 L N 1.387 122.597 121.223 -0.021 0.000 2.514 449 L HA 0.077 4.417 4.340 -0.000 0.000 0.280 449 L C 1.111 177.973 176.870 -0.013 0.000 1.223 449 L CA 0.109 54.925 54.840 -0.041 0.000 0.864 449 L CB 0.179 42.201 42.059 -0.061 0.000 1.118 449 L HN 0.172 nan 8.230 nan 0.000 0.494 450 G N 3.043 111.824 108.800 -0.032 0.000 2.684 450 G HA2 0.260 4.220 3.960 -0.000 0.000 0.255 450 G HA3 0.260 4.220 3.960 -0.000 0.000 0.255 450 G C -2.434 172.562 174.900 0.160 0.000 1.219 450 G CA -0.884 44.290 45.100 0.124 0.000 0.901 450 G HN 0.459 nan 8.290 nan 0.000 0.548 451 P HA 0.000 nan 4.420 nan 0.000 0.266 451 P C 0.073 177.532 177.300 0.265 0.000 1.195 451 P CA -0.333 62.920 63.100 0.254 0.000 0.768 451 P CB 0.836 32.723 31.700 0.312 0.000 0.838 452 L N 4.323 125.669 121.223 0.205 0.000 2.515 452 L HA 0.113 4.453 4.340 -0.000 0.000 0.281 452 L C -0.578 176.409 176.870 0.194 0.000 1.131 452 L CA -0.231 54.708 54.840 0.165 0.000 0.905 452 L CB -0.767 41.371 42.059 0.132 0.000 1.246 452 L HN 0.251 nan 8.230 nan 0.000 0.463 453 L N 6.823 128.146 121.223 0.167 0.000 2.326 453 L HA 0.369 4.709 4.340 -0.000 0.000 0.278 453 L C -0.539 176.337 176.870 0.010 0.000 1.092 453 L CA 0.149 55.018 54.840 0.048 0.000 0.810 453 L CB 1.220 43.325 42.059 0.078 0.000 1.153 453 L HN 0.478 nan 8.230 nan 0.000 0.439 454 Y N 2.034 122.124 120.300 -0.350 0.000 2.513 454 Y HA 0.738 5.288 4.550 0.000 0.000 0.340 454 Y C -0.441 174.876 175.900 -0.971 0.000 1.055 454 Y CA -1.589 56.174 58.100 -0.562 0.000 1.020 454 Y CB 2.286 40.412 38.460 -0.557 0.000 1.301 454 Y HN 0.498 nan 8.280 nan 0.000 0.453 455 G N 4.823 113.300 108.800 -0.538 0.000 2.635 455 G HA2 0.410 4.370 3.960 -0.000 0.000 0.295 455 G HA3 0.410 4.370 3.960 -0.000 0.000 0.295 455 G C -1.619 173.159 174.900 -0.204 0.000 1.359 455 G CA -0.909 43.792 45.100 -0.664 0.000 1.232 455 G HN 0.580 nan 8.290 nan 0.000 0.597 456 E N 0.305 120.420 120.200 -0.142 0.000 2.391 456 E HA 0.354 4.704 4.350 -0.000 0.000 0.255 456 E C 0.607 177.214 176.600 0.013 0.000 1.187 456 E CA -0.576 55.841 56.400 0.029 0.000 0.941 456 E CB 1.361 31.099 29.700 0.064 0.000 1.010 456 E HN 0.298 nan 8.360 nan 0.000 0.458 457 V N 1.622 121.539 119.914 0.005 0.000 2.694 457 V HA 0.175 4.295 4.120 -0.000 0.000 0.306 457 V C 1.403 177.484 176.094 -0.021 0.000 1.054 457 V CA 1.718 64.004 62.300 -0.025 0.000 1.161 457 V CB 0.148 31.935 31.823 -0.060 0.000 0.916 457 V HN 1.029 nan 8.190 nan 0.000 0.490 458 G N 3.302 112.092 108.800 -0.017 0.000 2.213 458 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.226 458 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.226 458 G C -0.060 174.849 174.900 0.015 0.000 0.992 458 G CA 0.056 45.150 45.100 -0.010 0.000 0.632 458 G HN 0.659 nan 8.290 nan 0.000 0.511 459 D N 0.829 121.256 120.400 0.045 0.000 2.432 459 D HA 0.636 5.276 4.640 -0.000 0.000 0.258 459 D C 0.479 176.834 176.300 0.093 0.000 1.146 459 D CA 0.852 54.913 54.000 0.103 0.000 1.015 459 D CB 1.162 42.093 40.800 0.220 0.000 1.107 459 D HN 0.372 nan 8.370 nan 0.000 0.529 460 T N -0.871 113.764 114.554 0.134 0.000 2.937 460 T HA 0.482 4.832 4.350 -0.000 0.000 0.297 460 T C -0.495 174.295 174.700 0.151 0.000 0.991 460 T CA -0.809 61.352 62.100 0.103 0.000 0.990 460 T CB 0.867 69.762 68.868 0.045 0.000 0.991 460 T HN -0.012 nan 8.240 nan 0.000 0.440 461 L N 3.695 125.002 121.223 0.139 0.000 2.255 461 L HA 0.424 4.764 4.340 -0.000 0.000 0.289 461 L C -0.092 176.746 176.870 -0.054 0.000 1.046 461 L CA -0.516 54.390 54.840 0.110 0.000 0.816 461 L CB 0.788 42.928 42.059 0.136 0.000 1.197 461 L HN 0.651 nan 8.230 nan 0.000 0.427 462 L N 5.308 126.500 121.223 -0.053 0.000 2.334 462 L HA 0.355 4.695 4.340 -0.000 0.000 0.286 462 L C -0.003 176.745 176.870 -0.203 0.000 1.108 462 L CA -0.013 54.742 54.840 -0.141 0.000 0.875 462 L CB 0.449 42.438 42.059 -0.117 0.000 1.246 462 L HN 0.468 nan 8.230 nan 0.000 0.439 463 I N 5.737 126.099 120.570 -0.345 0.000 2.337 463 I HA 0.337 4.507 4.170 -0.000 0.000 0.285 463 I C -0.176 175.828 176.117 -0.188 0.000 1.041 463 I CA -0.426 60.633 61.300 -0.402 0.000 1.199 463 I CB 0.993 38.423 38.000 -0.950 0.000 1.370 463 I HN 0.514 nan 8.210 nan 0.000 0.470 464 I N 7.909 128.459 120.570 -0.033 0.000 2.297 464 I HA 0.206 4.376 4.170 -0.000 0.000 0.291 464 I C -0.704 175.676 176.117 0.438 0.000 1.033 464 I CA -0.534 60.894 61.300 0.213 0.000 1.253 464 I CB 0.905 39.045 38.000 0.234 0.000 1.396 464 I HN 0.414 nan 8.210 nan 0.000 0.476 465 F N 7.896 127.970 119.950 0.207 0.000 2.460 465 F HA 0.479 5.006 4.527 0.000 0.000 0.341 465 F C -0.359 175.459 175.800 0.029 0.000 1.130 465 F CA -0.849 57.218 58.000 0.111 0.000 0.962 465 F CB 1.098 40.045 39.000 -0.089 0.000 1.171 465 F HN 0.330 nan 8.300 nan 0.000 0.436 466 K N 4.684 124.608 120.400 -0.793 0.000 2.159 466 K HA 0.325 4.645 4.320 -0.000 0.000 0.266 466 K C -0.770 175.196 176.600 -1.057 0.000 0.975 466 K CA -0.792 54.872 56.287 -1.038 0.000 0.865 466 K CB 0.836 32.417 32.500 -1.532 0.000 1.087 466 K HN 0.651 nan 8.250 nan 0.000 0.446 467 N N 2.878 121.118 118.700 -0.766 0.000 2.455 467 N HA 0.098 4.838 4.740 -0.000 0.000 0.280 467 N C -0.855 174.492 175.510 -0.270 0.000 1.055 467 N CA 0.172 52.976 53.050 -0.409 0.000 0.961 467 N CB 1.290 39.647 38.487 -0.216 0.000 1.121 467 N HN 0.625 nan 8.380 nan 0.000 0.476 468 Q N 1.008 120.725 119.800 -0.138 0.000 2.089 468 Q HA 0.403 4.743 4.340 -0.000 0.000 0.248 468 Q C -1.136 174.875 176.000 0.018 0.000 0.828 468 Q CA -0.383 55.369 55.803 -0.084 0.000 1.102 468 Q CB 0.998 29.681 28.738 -0.092 0.000 1.221 468 Q HN 0.599 nan 8.270 nan 0.000 0.455 469 A N 0.171 123.025 122.820 0.056 0.000 2.355 469 A HA 0.541 4.861 4.320 -0.000 0.000 0.317 469 A C 0.974 178.565 177.584 0.010 0.000 1.094 469 A CA -0.348 51.765 52.037 0.127 0.000 0.764 469 A CB 1.139 20.349 19.000 0.349 0.000 1.230 469 A HN 0.274 nan 8.150 nan 0.000 0.448 470 S N 2.046 117.735 115.700 -0.019 0.000 2.398 470 S HA -0.193 4.277 4.470 -0.000 0.000 0.220 470 S C 1.244 175.736 174.600 -0.181 0.000 1.038 470 S CA 1.483 59.624 58.200 -0.098 0.000 1.080 470 S CB -0.565 62.568 63.200 -0.112 0.000 1.039 470 S HN 0.833 nan 8.310 nan 0.000 0.419 471 R N 5.491 125.839 120.500 -0.254 0.000 2.474 471 R HA 0.248 4.588 4.340 -0.000 0.000 0.339 471 R C -2.598 173.361 176.300 -0.568 0.000 1.033 471 R CA -2.241 53.623 56.100 -0.392 0.000 0.997 471 R CB -0.427 29.591 30.300 -0.470 0.000 0.963 471 R HN 0.352 nan 8.270 nan 0.000 0.438 472 P HA 0.020 nan 4.420 nan 0.000 0.268 472 P C -1.127 176.047 177.300 -0.209 0.000 1.205 472 P CA 0.409 63.362 63.100 -0.245 0.000 0.771 472 P CB 0.411 32.098 31.700 -0.022 0.000 0.858 473 Y N 0.790 121.278 120.300 0.313 0.000 2.857 473 Y HA 0.486 5.036 4.550 0.000 0.000 0.318 473 Y C 0.893 177.037 175.900 0.406 0.000 1.313 473 Y CA -0.694 57.606 58.100 0.333 0.000 1.117 473 Y CB 0.881 39.530 38.460 0.315 0.000 1.344 473 Y HN 0.392 nan 8.280 nan 0.000 0.525 474 N N 0.311 119.341 118.700 0.550 0.000 3.600 474 N HA 0.632 5.372 4.740 -0.000 0.000 0.348 474 N C -1.792 173.685 175.510 -0.054 0.000 1.649 474 N CA -0.801 52.476 53.050 0.380 0.000 0.710 474 N CB 1.030 39.783 38.487 0.443 0.000 2.380 474 N HN 0.586 nan 8.380 nan 0.000 0.631 475 I N -3.850 116.649 120.570 -0.117 0.000 2.627 475 I HA 0.562 4.732 4.170 -0.000 0.000 0.288 475 I C -1.966 174.339 176.117 0.312 0.000 1.202 475 I CA -0.745 60.531 61.300 -0.040 0.000 1.050 475 I CB 1.864 39.533 38.000 -0.550 0.000 1.264 475 I HN 0.471 nan 8.210 nan 0.000 0.429 476 Y N 6.816 127.227 120.300 0.184 0.000 2.433 476 Y HA 0.671 5.221 4.550 -0.000 0.000 0.337 476 Y C -2.793 172.994 175.900 -0.188 0.000 1.026 476 Y CA -2.158 55.935 58.100 -0.012 0.000 1.037 476 Y CB 3.350 41.626 38.460 -0.307 0.000 1.245 476 Y HN 0.395 nan 8.280 nan 0.000 0.443 477 P HA 0.119 nan 4.420 nan 0.000 0.297 477 P C -0.956 175.929 177.300 -0.692 0.000 1.342 477 P CA -0.002 62.573 63.100 -0.876 0.000 0.801 477 P CB 0.656 31.386 31.700 -1.618 0.000 0.920 478 H N 3.293 121.984 119.070 -0.631 0.000 3.086 478 H HA 0.315 4.871 4.556 -0.000 0.000 0.265 478 H C 0.768 175.812 175.328 -0.474 0.000 1.092 478 H CA 1.701 57.410 56.048 -0.566 0.000 1.487 478 H CB -0.282 28.986 29.762 -0.823 0.000 1.514 478 H HN 0.762 nan 8.280 nan 0.000 0.497 479 G N 5.273 113.747 108.800 -0.545 0.000 3.400 479 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.111 479 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.111 479 G C -0.323 174.455 174.900 -0.204 0.000 2.370 479 G CA -0.036 44.879 45.100 -0.308 0.000 1.153 479 G HN 0.499 nan 8.290 nan 0.000 0.329 480 I N 2.356 122.721 120.570 -0.341 0.000 2.823 480 I HA 0.433 4.603 4.170 -0.000 0.000 0.290 480 I C 1.854 177.793 176.117 -0.297 0.000 1.091 480 I CA 0.798 61.925 61.300 -0.290 0.000 1.365 480 I CB 1.748 39.543 38.000 -0.342 0.000 1.427 480 I HN 0.485 nan 8.210 nan 0.000 0.583 481 T N -2.585 111.852 114.554 -0.194 0.000 2.969 481 T HA 0.096 4.446 4.350 -0.000 0.000 0.250 481 T C 0.672 175.287 174.700 -0.141 0.000 1.021 481 T CA -0.036 61.963 62.100 -0.169 0.000 1.003 481 T CB 0.001 68.795 68.868 -0.125 0.000 1.040 481 T HN 0.517 nan 8.240 nan 0.000 0.492 482 D N 2.545 122.874 120.400 -0.118 0.000 2.631 482 D HA 0.216 4.856 4.640 -0.000 0.000 0.227 482 D C -0.742 175.548 176.300 -0.017 0.000 1.146 482 D CA -0.220 53.745 54.000 -0.058 0.000 1.009 482 D CB 0.539 41.316 40.800 -0.039 0.000 1.057 482 D HN 0.286 nan 8.370 nan 0.000 0.509 483 V N 4.341 124.248 119.914 -0.011 0.000 2.313 483 V HA 0.536 4.656 4.120 -0.000 0.000 0.278 483 V C -0.856 175.331 176.094 0.155 0.000 1.017 483 V CA -0.661 61.709 62.300 0.115 0.000 0.823 483 V CB 1.095 32.866 31.823 -0.086 0.000 1.010 483 V HN 0.391 nan 8.190 nan 0.000 0.443 484 R N 7.936 128.502 120.500 0.110 0.000 2.673 484 R HA 0.642 4.982 4.340 -0.000 0.000 0.281 484 R C -3.317 172.946 176.300 -0.061 0.000 0.991 484 R CA -1.996 54.122 56.100 0.029 0.000 0.896 484 R CB 2.703 33.023 30.300 0.032 0.000 1.201 484 R HN 0.486 nan 8.270 nan 0.000 0.457 485 P HA -0.079 nan 4.420 nan 0.000 0.266 485 P C 1.279 178.570 177.300 -0.016 0.000 1.195 485 P CA -0.454 62.531 63.100 -0.192 0.000 0.768 485 P CB 0.602 32.319 31.700 0.028 0.000 0.838 486 L N 3.493 124.709 121.223 -0.013 0.000 1.980 486 L HA -0.264 4.076 4.340 -0.000 0.000 0.232 486 L C 2.049 178.837 176.870 -0.136 0.000 1.092 486 L CA 2.578 57.347 54.840 -0.119 0.000 0.808 486 L CB -1.574 40.367 42.059 -0.197 0.000 0.908 486 L HN 0.391 nan 8.230 nan 0.000 0.442 487 Y N -1.167 119.183 120.300 0.084 0.000 2.365 487 Y HA 0.043 4.593 4.550 0.000 0.000 0.293 487 Y C 1.946 177.879 175.900 0.056 0.000 1.119 487 Y CA 0.724 58.863 58.100 0.065 0.000 1.203 487 Y CB 0.032 38.533 38.460 0.068 0.000 1.026 487 Y HN 0.180 nan 8.280 nan 0.000 0.549 488 S N -0.652 115.175 115.700 0.211 0.000 2.726 488 S HA 0.466 4.936 4.470 -0.000 0.000 0.308 488 S C 0.050 174.708 174.600 0.098 0.000 1.115 488 S CA -0.816 57.468 58.200 0.139 0.000 0.965 488 S CB 1.453 64.731 63.200 0.130 0.000 1.145 488 S HN 0.201 nan 8.310 nan 0.000 0.532 489 R N 0.834 121.380 120.500 0.077 0.000 2.893 489 R HA 0.225 4.565 4.340 -0.000 0.000 0.317 489 R C 0.649 176.990 176.300 0.069 0.000 1.239 489 R CA -0.341 55.797 56.100 0.063 0.000 1.128 489 R CB -0.135 30.193 30.300 0.047 0.000 1.377 489 R HN 0.606 nan 8.270 nan 0.000 0.583 490 R N -0.559 119.993 120.500 0.086 0.000 2.747 490 R HA 0.291 4.631 4.340 -0.000 0.000 0.278 490 R C -0.875 175.483 176.300 0.097 0.000 1.153 490 R CA -0.296 55.856 56.100 0.086 0.000 1.206 490 R CB 0.427 30.784 30.300 0.095 0.000 1.161 490 R HN -0.066 nan 8.270 nan 0.000 0.589 491 L N 0.120 121.399 121.223 0.093 0.000 2.406 491 L HA 0.391 4.731 4.340 -0.000 0.000 0.272 491 L C -2.297 174.636 176.870 0.106 0.000 0.980 491 L CA -2.111 52.794 54.840 0.109 0.000 0.831 491 L CB 1.970 44.087 42.059 0.096 0.000 1.253 491 L HN 0.627 nan 8.230 nan 0.000 0.406 492 P HA -0.113 nan 4.420 nan 0.000 0.198 492 P C 0.176 177.513 177.300 0.060 0.000 0.910 492 P CA 0.432 63.601 63.100 0.116 0.000 1.202 492 P CB -0.067 31.737 31.700 0.173 0.000 1.231 493 K N 1.039 121.462 120.400 0.039 0.000 3.540 493 K HA -0.274 4.046 4.320 -0.000 0.000 0.283 493 K C 1.379 177.985 176.600 0.011 0.000 0.971 493 K CA 2.314 58.612 56.287 0.017 0.000 1.108 493 K CB -2.022 30.478 32.500 -0.000 0.000 1.534 493 K HN 0.602 nan 8.250 nan 0.000 0.427 494 G N -0.286 108.523 108.800 0.014 0.000 2.310 494 G HA2 0.217 4.177 3.960 -0.000 0.000 0.185 494 G HA3 0.217 4.177 3.960 -0.000 0.000 0.185 494 G C 0.249 175.147 174.900 -0.005 0.000 1.460 494 G CA 0.268 45.362 45.100 -0.010 0.000 0.660 494 G HN 0.207 nan 8.290 nan 0.000 1.081 495 V N -0.868 119.060 119.914 0.024 0.000 2.904 495 V HA 0.523 4.643 4.120 -0.000 0.000 0.305 495 V C 1.281 177.427 176.094 0.088 0.000 1.067 495 V CA -0.693 61.638 62.300 0.051 0.000 1.044 495 V CB 1.738 33.630 31.823 0.113 0.000 1.050 495 V HN -0.078 nan 8.190 nan 0.000 0.475 496 K N 0.964 121.426 120.400 0.104 0.000 2.217 496 K HA 0.030 4.350 4.320 -0.000 0.000 0.202 496 K C 0.405 177.130 176.600 0.208 0.000 1.051 496 K CA 1.647 58.012 56.287 0.131 0.000 0.952 496 K CB -0.424 32.155 32.500 0.131 0.000 0.736 496 K HN 1.184 nan 8.250 nan 0.000 0.453 497 H N -4.100 115.011 119.070 0.068 0.000 3.093 497 H HA 0.112 4.668 4.556 -0.000 0.000 0.312 497 H C 0.427 175.744 175.328 -0.017 0.000 1.213 497 H CA -0.536 55.529 56.048 0.027 0.000 1.366 497 H CB -0.036 29.730 29.762 0.008 0.000 1.998 497 H HN -0.209 nan 8.280 nan 0.000 0.522 498 L N 2.177 123.413 121.223 0.023 0.000 2.151 498 L HA -0.286 4.054 4.340 -0.000 0.000 0.219 498 L C 2.217 179.004 176.870 -0.138 0.000 1.083 498 L CA 2.545 57.381 54.840 -0.007 0.000 0.782 498 L CB -0.565 41.541 42.059 0.078 0.000 0.891 498 L HN 0.806 nan 8.230 nan 0.000 0.439 499 K N -1.423 118.599 120.400 -0.629 0.000 2.743 499 K HA -0.037 4.283 4.320 -0.000 0.000 0.219 499 K C 0.592 177.030 176.600 -0.269 0.000 1.003 499 K CA 0.653 56.594 56.287 -0.577 0.000 1.156 499 K CB -0.072 31.715 32.500 -1.188 0.000 0.932 499 K HN 0.244 nan 8.250 nan 0.000 0.490 500 D N 0.012 120.332 120.400 -0.133 0.000 2.429 500 D HA 0.140 4.780 4.640 -0.000 0.000 0.242 500 D C 0.482 176.836 176.300 0.091 0.000 1.076 500 D CA 0.941 54.964 54.000 0.038 0.000 0.955 500 D CB 0.155 41.063 40.800 0.181 0.000 1.076 500 D HN 0.290 nan 8.370 nan 0.000 0.448 501 F N -1.303 118.709 119.950 0.103 0.000 2.883 501 F HA 0.309 4.836 4.527 0.000 0.000 0.351 501 F C -1.954 173.961 175.800 0.191 0.000 0.970 501 F CA -0.637 57.448 58.000 0.142 0.000 1.130 501 F CB 0.171 39.237 39.000 0.109 0.000 1.015 501 F HN -0.098 nan 8.300 nan 0.000 0.585 502 P HA 0.232 nan 4.420 nan 0.000 0.274 502 P C -0.573 176.963 177.300 0.394 0.000 1.264 502 P CA 0.099 63.432 63.100 0.388 0.000 0.795 502 P CB 0.498 32.487 31.700 0.483 0.000 1.064 503 I N -3.054 117.726 120.570 0.351 0.000 7.989 503 I HA -0.238 3.932 4.170 -0.000 0.000 0.126 503 I C -0.071 176.152 176.117 0.176 0.000 1.847 503 I CA 0.478 61.953 61.300 0.291 0.000 2.041 503 I CB -1.249 37.028 38.000 0.462 0.000 3.747 503 I HN 0.207 nan 8.210 nan 0.000 0.170 504 L N 7.492 128.764 121.223 0.082 0.000 2.472 504 L HA 0.610 4.950 4.340 -0.000 0.000 0.256 504 L C -1.678 175.172 176.870 -0.034 0.000 1.111 504 L CA -1.798 53.056 54.840 0.023 0.000 0.800 504 L CB 0.486 42.549 42.059 0.007 0.000 1.286 504 L HN 0.297 nan 8.230 nan 0.000 0.479 505 P HA -0.016 nan 4.420 nan 0.000 0.265 505 P C 0.523 177.766 177.300 -0.094 0.000 1.187 505 P CA 1.134 64.183 63.100 -0.086 0.000 0.766 505 P CB 0.710 32.361 31.700 -0.082 0.000 0.820 506 G N 2.939 111.663 108.800 -0.128 0.000 3.329 506 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.220 506 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.220 506 G C 0.071 174.871 174.900 -0.167 0.000 1.358 506 G CA 0.417 45.434 45.100 -0.139 0.000 0.856 506 G HN 0.758 nan 8.290 nan 0.000 0.551 507 E N 2.250 122.374 120.200 -0.127 0.000 2.415 507 E HA 0.457 4.807 4.350 -0.000 0.000 0.262 507 E C 0.683 177.196 176.600 -0.146 0.000 1.038 507 E CA 0.083 56.416 56.400 -0.111 0.000 0.921 507 E CB 0.786 30.444 29.700 -0.070 0.000 0.950 507 E HN 1.163 nan 8.360 nan 0.000 0.438 508 I N -0.776 119.735 120.570 -0.098 0.000 2.530 508 I HA 0.622 4.792 4.170 -0.000 0.000 0.297 508 I C -1.211 175.007 176.117 0.167 0.000 1.011 508 I CA -1.247 60.024 61.300 -0.048 0.000 1.107 508 I CB 1.358 39.333 38.000 -0.042 0.000 1.285 508 I HN 0.414 nan 8.210 nan 0.000 0.436 509 F N 4.352 124.413 119.950 0.186 0.000 2.529 509 F HA 0.528 5.055 4.527 0.000 0.000 0.320 509 F C -0.670 175.378 175.800 0.413 0.000 1.118 509 F CA -1.536 56.663 58.000 0.332 0.000 0.915 509 F CB 2.209 41.526 39.000 0.528 0.000 1.161 509 F HN 0.479 nan 8.300 nan 0.000 0.445 510 K N 6.171 127.062 120.400 0.818 0.000 2.267 510 K HA 0.289 4.609 4.320 -0.000 0.000 0.282 510 K C -1.435 175.304 176.600 0.232 0.000 1.078 510 K CA -0.384 56.167 56.287 0.439 0.000 0.903 510 K CB 0.863 33.572 32.500 0.349 0.000 1.111 510 K HN 0.392 nan 8.250 nan 0.000 0.475 511 Y N 1.631 121.822 120.300 -0.181 0.000 2.387 511 Y HA 0.259 4.809 4.550 -0.000 0.000 0.330 511 Y C 0.312 176.010 175.900 -0.338 0.000 1.133 511 Y CA -0.771 57.123 58.100 -0.343 0.000 1.152 511 Y CB 1.403 39.574 38.460 -0.481 0.000 1.215 511 Y HN 0.338 nan 8.280 nan 0.000 0.466 512 K N 3.041 123.384 120.400 -0.096 0.000 2.394 512 K HA 0.308 4.628 4.320 -0.000 0.000 0.260 512 K C -1.965 174.714 176.600 0.131 0.000 0.967 512 K CA -0.568 55.681 56.287 -0.064 0.000 0.855 512 K CB 0.686 33.155 32.500 -0.051 0.000 1.101 512 K HN 0.557 nan 8.250 nan 0.000 0.433 513 W N 3.604 124.873 121.300 -0.050 0.000 2.278 513 W HA 0.284 4.944 4.660 0.000 0.000 0.317 513 W C -0.494 175.982 176.519 -0.073 0.000 1.030 513 W CA -0.870 56.421 57.345 -0.090 0.000 1.334 513 W CB 1.203 30.583 29.460 -0.132 0.000 1.215 513 W HN 0.365 nan 8.180 nan 0.000 0.405 514 T N 3.117 117.745 114.554 0.123 0.000 2.771 514 T HA 0.498 4.848 4.350 -0.000 0.000 0.281 514 T C -0.128 174.575 174.700 0.004 0.000 0.982 514 T CA -0.494 61.636 62.100 0.050 0.000 0.978 514 T CB 1.532 70.413 68.868 0.021 0.000 0.930 514 T HN 0.051 nan 8.240 nan 0.000 0.447 515 V N 3.143 123.055 119.914 -0.003 0.000 2.417 515 V HA 0.740 4.860 4.120 -0.000 0.000 0.291 515 V C 0.442 176.510 176.094 -0.042 0.000 1.024 515 V CA -0.979 61.298 62.300 -0.038 0.000 0.861 515 V CB 0.998 32.801 31.823 -0.033 0.000 0.985 515 V HN 1.061 nan 8.190 nan 0.000 0.436 516 T N -0.042 114.472 114.554 -0.067 0.000 2.926 516 T HA 0.491 4.841 4.350 -0.000 0.000 0.289 516 T C 1.147 175.806 174.700 -0.069 0.000 1.054 516 T CA 0.010 62.072 62.100 -0.064 0.000 1.015 516 T CB 1.716 70.545 68.868 -0.066 0.000 1.167 516 T HN 0.903 nan 8.240 nan 0.000 0.526 517 V N -0.191 119.690 119.914 -0.055 0.000 2.568 517 V HA -0.163 3.957 4.120 -0.000 0.000 0.253 517 V C 2.224 178.319 176.094 0.002 0.000 1.072 517 V CA 1.963 64.241 62.300 -0.038 0.000 1.084 517 V CB -1.157 30.642 31.823 -0.042 0.000 0.676 517 V HN 0.895 nan 8.190 nan 0.000 0.469 518 E N 2.287 122.463 120.200 -0.039 0.000 2.150 518 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 518 E C 1.359 177.813 176.600 -0.244 0.000 0.985 518 E CA 1.684 58.058 56.400 -0.042 0.000 0.814 518 E CB -0.654 28.949 29.700 -0.160 0.000 0.752 518 E HN 0.882 nan 8.360 nan 0.000 0.466 519 D N 0.857 121.029 120.400 -0.379 0.000 2.349 519 D HA 0.213 4.853 4.640 -0.000 0.000 0.214 519 D C 0.793 177.047 176.300 -0.077 0.000 1.063 519 D CA 0.344 53.982 54.000 -0.604 0.000 0.847 519 D CB 0.320 40.833 40.800 -0.479 0.000 0.933 519 D HN 0.201 nan 8.370 nan 0.000 0.513 520 G N 0.591 109.421 108.800 0.050 0.000 2.601 520 G HA2 0.529 4.489 3.960 -0.000 0.000 0.317 520 G HA3 0.529 4.489 3.960 -0.000 0.000 0.317 520 G C -2.433 172.537 174.900 0.117 0.000 1.246 520 G CA -1.594 43.562 45.100 0.093 0.000 1.012 520 G HN -0.140 nan 8.290 nan 0.000 0.494 521 P HA 0.250 nan 4.420 nan 0.000 0.317 521 P C 0.151 177.409 177.300 -0.070 0.000 1.316 521 P CA 0.442 63.544 63.100 0.004 0.000 0.744 521 P CB 0.534 32.280 31.700 0.076 0.000 1.521 522 T N -5.464 109.039 114.554 -0.085 0.000 2.648 522 T HA 0.290 4.640 4.350 -0.000 0.000 0.304 522 T C 0.642 175.315 174.700 -0.045 0.000 1.312 522 T CA -0.770 61.274 62.100 -0.094 0.000 1.023 522 T CB 0.457 69.156 68.868 -0.281 0.000 1.612 522 T HN 0.418 nan 8.240 nan 0.000 0.487 523 K N 0.258 120.627 120.400 -0.052 0.000 2.589 523 K HA 0.272 4.592 4.320 -0.000 0.000 0.192 523 K C 1.283 177.806 176.600 -0.129 0.000 1.029 523 K CA 0.685 56.941 56.287 -0.052 0.000 1.031 523 K CB -0.019 32.469 32.500 -0.020 0.000 0.821 523 K HN 0.258 nan 8.250 nan 0.000 0.502 524 S N 0.327 115.905 115.700 -0.204 0.000 2.807 524 S HA 0.039 4.509 4.470 -0.000 0.000 0.247 524 S C 0.266 174.629 174.600 -0.396 0.000 1.078 524 S CA -0.314 57.714 58.200 -0.287 0.000 0.867 524 S CB 0.191 63.187 63.200 -0.339 0.000 0.797 524 S HN 0.373 nan 8.310 nan 0.000 0.515 525 D N 2.532 122.675 120.400 -0.429 0.000 1.981 525 D HA 0.076 4.716 4.640 -0.000 0.000 0.243 525 D C -1.864 174.334 176.300 -0.170 0.000 1.233 525 D CA -0.198 53.579 54.000 -0.371 0.000 0.945 525 D CB -0.822 39.861 40.800 -0.196 0.000 1.370 525 D HN 0.224 nan 8.370 nan 0.000 0.533 526 P HA 0.182 nan 4.420 nan 0.000 0.318 526 P C 0.296 177.584 177.300 -0.019 0.000 1.309 526 P CA -0.200 62.886 63.100 -0.024 0.000 0.736 526 P CB 0.811 32.531 31.700 0.033 0.000 1.440 527 R N -1.899 118.631 120.500 0.050 0.000 2.397 527 R HA 0.264 4.604 4.340 -0.000 0.000 0.241 527 R C -0.228 176.158 176.300 0.143 0.000 0.914 527 R CA 0.235 56.357 56.100 0.036 0.000 1.071 527 R CB -0.079 30.177 30.300 -0.074 0.000 1.116 527 R HN 0.324 nan 8.270 nan 0.000 0.524 528 c N 2.521 121.224 118.600 0.172 0.000 2.949 528 c HA 0.320 4.890 4.570 -0.000 0.000 0.306 528 c C -0.440 173.712 174.090 0.104 0.000 1.045 528 c CA -1.294 55.109 56.329 0.124 0.000 1.414 528 c CB -0.134 42.447 42.510 0.118 0.000 1.854 528 c HN 0.207 nan 8.230 nan 0.000 0.487 529 L N 1.666 122.945 121.223 0.093 0.000 2.452 529 L HA 0.518 4.858 4.340 -0.000 0.000 0.267 529 L C 0.712 177.627 176.870 0.074 0.000 1.188 529 L CA 0.645 55.557 54.840 0.121 0.000 0.821 529 L CB -0.211 41.945 42.059 0.162 0.000 1.102 529 L HN 0.325 nan 8.230 nan 0.000 0.470 530 T N 2.916 117.546 114.554 0.126 0.000 2.799 530 T HA 0.698 5.048 4.350 -0.000 0.000 0.286 530 T C 0.100 174.893 174.700 0.155 0.000 0.973 530 T CA -0.527 61.632 62.100 0.098 0.000 1.035 530 T CB 0.696 69.651 68.868 0.146 0.000 0.932 530 T HN 0.485 nan 8.240 nan 0.000 0.469 531 R N 1.447 122.018 120.500 0.119 0.000 2.929 531 R HA 0.565 4.905 4.340 -0.000 0.000 0.259 531 R C -1.553 174.845 176.300 0.163 0.000 1.141 531 R CA -0.791 55.418 56.100 0.183 0.000 0.991 531 R CB 1.338 31.689 30.300 0.085 0.000 1.287 531 R HN 0.812 nan 8.270 nan 0.000 0.450 532 Y N -1.358 118.924 120.300 -0.031 0.000 2.677 532 Y HA 0.639 5.189 4.550 -0.000 0.000 0.334 532 Y C -1.645 174.199 175.900 -0.092 0.000 1.196 532 Y CA -1.569 56.435 58.100 -0.161 0.000 1.059 532 Y CB 0.865 39.196 38.460 -0.215 0.000 1.315 532 Y HN 0.543 nan 8.280 nan 0.000 0.455 533 Y N -0.156 120.131 120.300 -0.022 0.000 2.341 533 Y HA 0.827 5.377 4.550 0.000 0.000 0.338 533 Y C -0.232 175.683 175.900 0.024 0.000 0.965 533 Y CA -1.055 56.999 58.100 -0.077 0.000 1.108 533 Y CB 1.685 40.083 38.460 -0.103 0.000 1.180 533 Y HN 0.821 nan 8.280 nan 0.000 0.458 534 S N 1.885 117.793 115.700 0.347 0.000 2.745 534 S HA 0.684 5.154 4.470 -0.000 0.000 0.292 534 S C -0.401 174.417 174.600 0.365 0.000 1.127 534 S CA -0.527 57.800 58.200 0.212 0.000 1.007 534 S CB 1.349 64.634 63.200 0.140 0.000 1.165 534 S HN 0.874 nan 8.310 nan 0.000 0.544 535 S N -0.528 115.348 115.700 0.293 0.000 2.638 535 S HA 0.659 5.129 4.470 -0.000 0.000 0.298 535 S C -0.857 173.863 174.600 0.200 0.000 1.111 535 S CA -0.529 57.929 58.200 0.429 0.000 1.027 535 S CB 0.416 63.859 63.200 0.405 0.000 1.064 535 S HN 0.627 nan 8.310 nan 0.000 0.525 536 F N 1.875 121.898 119.950 0.120 0.000 2.817 536 F HA 0.284 4.811 4.527 -0.000 0.000 0.319 536 F C 1.308 177.091 175.800 -0.029 0.000 1.136 536 F CA -0.206 57.807 58.000 0.022 0.000 1.177 536 F CB 0.622 39.615 39.000 -0.011 0.000 1.088 536 F HN 0.489 nan 8.300 nan 0.000 0.520 537 V N 0.087 120.084 119.914 0.138 0.000 2.261 537 V HA -0.128 3.991 4.120 -0.000 0.000 0.246 537 V C 1.018 177.030 176.094 -0.137 0.000 1.047 537 V CA 1.805 64.123 62.300 0.030 0.000 1.015 537 V CB -0.096 31.839 31.823 0.185 0.000 0.642 537 V HN 0.322 nan 8.190 nan 0.000 0.446 538 N N -1.683 116.870 118.700 -0.246 0.000 2.402 538 N HA 0.262 5.002 4.740 -0.000 0.000 0.294 538 N C 0.425 175.725 175.510 -0.350 0.000 1.203 538 N CA -0.473 52.359 53.050 -0.363 0.000 0.838 538 N CB 1.756 39.839 38.487 -0.673 0.000 1.306 538 N HN 0.111 nan 8.380 nan 0.000 0.510 539 M N 1.218 120.620 119.600 -0.330 0.000 2.074 539 M HA -0.015 4.465 4.480 -0.000 0.000 0.258 539 M C 1.616 177.690 176.300 -0.377 0.000 1.083 539 M CA 1.894 56.965 55.300 -0.382 0.000 1.128 539 M CB -0.552 31.861 32.600 -0.311 0.000 1.301 539 M HN 0.742 nan 8.290 nan 0.000 0.417 540 E N -1.512 118.505 120.200 -0.306 0.000 2.421 540 E HA -0.012 4.338 4.350 -0.000 0.000 0.209 540 E C 1.941 178.400 176.600 -0.235 0.000 0.871 540 E CA 0.295 56.541 56.400 -0.256 0.000 1.064 540 E CB -0.828 28.737 29.700 -0.225 0.000 1.075 540 E HN 0.496 nan 8.360 nan 0.000 0.513 541 R N 0.801 121.131 120.500 -0.283 0.000 2.397 541 R HA -0.116 4.224 4.340 -0.000 0.000 0.213 541 R C 0.563 176.494 176.300 -0.615 0.000 1.102 541 R CA 1.624 57.500 56.100 -0.374 0.000 1.040 541 R CB 0.089 30.160 30.300 -0.382 0.000 0.844 541 R HN 0.071 nan 8.270 nan 0.000 0.478 542 D N -1.026 119.105 120.400 -0.447 0.000 2.928 542 D HA -0.032 4.608 4.640 -0.000 0.000 0.265 542 D C 1.477 177.666 176.300 -0.185 0.000 1.542 542 D CA 0.621 54.429 54.000 -0.319 0.000 1.133 542 D CB -0.434 40.192 40.800 -0.291 0.000 1.057 542 D HN 0.050 nan 8.370 nan 0.000 0.331 543 L N 1.543 122.649 121.223 -0.194 0.000 2.026 543 L HA -0.335 4.005 4.340 -0.000 0.000 0.231 543 L C 2.035 178.891 176.870 -0.023 0.000 1.095 543 L CA 3.236 57.998 54.840 -0.131 0.000 0.810 543 L CB -0.953 40.980 42.059 -0.210 0.000 0.909 543 L HN 0.111 nan 8.230 nan 0.000 0.444 544 A N -1.349 121.446 122.820 -0.041 0.000 2.042 544 A HA -0.241 4.079 4.320 -0.000 0.000 0.222 544 A C 2.185 179.881 177.584 0.186 0.000 1.167 544 A CA 2.267 54.357 52.037 0.088 0.000 0.649 544 A CB -1.010 17.988 19.000 -0.004 0.000 0.809 544 A HN 0.712 nan 8.150 nan 0.000 0.457 545 S N -2.052 113.690 115.700 0.071 0.000 2.593 545 S HA 0.393 4.863 4.470 -0.000 0.000 0.217 545 S C 1.246 175.801 174.600 -0.074 0.000 0.966 545 S CA 0.720 58.926 58.200 0.010 0.000 0.914 545 S CB 0.328 63.579 63.200 0.085 0.000 0.776 545 S HN 1.548 nan 8.310 nan 0.000 0.523 546 G N 0.986 109.794 108.800 0.014 0.000 2.370 546 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.174 546 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.174 546 G C -0.002 174.955 174.900 0.096 0.000 1.002 546 G CA -0.792 44.316 45.100 0.015 0.000 0.730 546 G HN 0.389 nan 8.290 nan 0.000 0.497 547 L N 1.595 122.871 121.223 0.089 0.000 2.391 547 L HA 0.602 4.942 4.340 -0.000 0.000 0.249 547 L C 0.039 176.841 176.870 -0.113 0.000 1.308 547 L CA -0.210 54.755 54.840 0.208 0.000 1.209 547 L CB 0.019 42.222 42.059 0.241 0.000 1.401 547 L HN 0.201 nan 8.230 nan 0.000 0.416 548 I N 0.523 120.971 120.570 -0.203 0.000 2.686 548 I HA 0.873 5.043 4.170 -0.000 0.000 0.295 548 I C -0.150 175.667 176.117 -0.499 0.000 1.114 548 I CA -0.363 60.732 61.300 -0.342 0.000 1.038 548 I CB 2.286 40.187 38.000 -0.167 0.000 1.238 548 I HN 0.169 nan 8.210 nan 0.000 0.420 549 G N 6.679 114.979 108.800 -0.833 0.000 2.733 549 G HA2 0.567 4.527 3.960 -0.000 0.000 0.297 549 G HA3 0.567 4.527 3.960 -0.000 0.000 0.297 549 G C -3.348 170.851 174.900 -1.168 0.000 1.452 549 G CA -0.955 43.508 45.100 -1.063 0.000 0.940 549 G HN 0.367 nan 8.290 nan 0.000 0.547 550 P HA 0.320 nan 4.420 nan 0.000 0.287 550 P C -0.398 176.855 177.300 -0.077 0.000 1.294 550 P CA -0.490 62.479 63.100 -0.218 0.000 0.776 550 P CB 1.894 33.540 31.700 -0.089 0.000 0.889 551 L N 5.245 126.449 121.223 -0.031 0.000 2.307 551 L HA 0.479 4.819 4.340 -0.000 0.000 0.284 551 L C -1.106 175.732 176.870 -0.052 0.000 1.023 551 L CA -1.081 53.776 54.840 0.028 0.000 0.810 551 L CB 1.506 43.582 42.059 0.028 0.000 1.231 551 L HN 0.290 nan 8.230 nan 0.000 0.423 552 L N 5.982 127.157 121.223 -0.080 0.000 2.343 552 L HA 0.526 4.866 4.340 -0.000 0.000 0.278 552 L C -0.438 176.403 176.870 -0.049 0.000 0.996 552 L CA -0.011 54.732 54.840 -0.162 0.000 0.831 552 L CB 1.555 43.402 42.059 -0.354 0.000 1.232 552 L HN 0.433 nan 8.230 nan 0.000 0.413 553 I N 3.405 123.955 120.570 -0.033 0.000 2.377 553 I HA 0.521 4.691 4.170 -0.000 0.000 0.293 553 I C -0.655 175.501 176.117 0.065 0.000 0.987 553 I CA -0.473 60.841 61.300 0.023 0.000 1.185 553 I CB 1.414 39.422 38.000 0.012 0.000 1.341 553 I HN 0.498 nan 8.210 nan 0.000 0.455 554 c N 4.014 122.690 118.600 0.127 0.000 2.994 554 c HA 0.356 4.926 4.570 -0.000 0.000 0.305 554 c C -0.048 174.159 174.090 0.194 0.000 1.251 554 c CA -0.865 55.574 56.329 0.183 0.000 1.478 554 c CB 1.692 44.366 42.510 0.273 0.000 1.922 554 c HN 0.664 nan 8.230 nan 0.000 0.472 555 Y N 1.681 122.020 120.300 0.065 0.000 2.709 555 Y HA 0.155 4.706 4.550 0.000 0.000 0.348 555 Y C 0.766 176.703 175.900 0.061 0.000 1.267 555 Y CA 1.026 59.152 58.100 0.044 0.000 1.486 555 Y CB 0.450 38.928 38.460 0.030 0.000 1.356 555 Y HN 0.623 nan 8.280 nan 0.000 0.639 556 K N 4.223 124.449 120.400 -0.290 0.000 2.298 556 K HA 0.240 4.560 4.320 -0.000 0.000 0.280 556 K C -1.386 175.244 176.600 0.050 0.000 1.032 556 K CA -0.067 56.143 56.287 -0.128 0.000 0.958 556 K CB 0.235 32.587 32.500 -0.247 0.000 0.978 556 K HN 0.674 nan 8.250 nan 0.000 0.472 557 E N 0.931 121.181 120.200 0.084 0.000 2.745 557 E HA 0.263 4.613 4.350 -0.000 0.000 0.306 557 E C -1.769 174.879 176.600 0.080 0.000 1.090 557 E CA -0.896 55.565 56.400 0.101 0.000 0.893 557 E CB 0.289 30.077 29.700 0.147 0.000 1.205 557 E HN 0.452 nan 8.360 nan 0.000 0.438 558 S N 0.993 116.723 115.700 0.049 0.000 2.481 558 S HA 0.257 4.727 4.470 -0.000 0.000 0.262 558 S C 0.065 174.672 174.600 0.011 0.000 1.061 558 S CA -0.073 58.146 58.200 0.032 0.000 1.039 558 S CB 0.735 63.945 63.200 0.017 0.000 1.170 558 S HN 1.230 nan 8.310 nan 0.000 0.437 559 V N 1.171 121.093 119.914 0.013 0.000 5.482 559 V HA -0.128 3.992 4.120 -0.000 0.000 0.262 559 V C 0.145 176.241 176.094 0.003 0.000 0.664 559 V CA 1.917 64.219 62.300 0.005 0.000 0.609 559 V CB -2.478 29.342 31.823 -0.005 0.000 0.306 559 V HN 1.171 nan 8.190 nan 0.000 0.731 560 D N -1.236 119.173 120.400 0.014 0.000 2.993 560 D HA 0.406 5.046 4.640 -0.000 0.000 0.284 560 D C 0.131 176.455 176.300 0.039 0.000 1.172 560 D CA 0.328 54.338 54.000 0.017 0.000 0.729 560 D CB 0.719 41.522 40.800 0.005 0.000 1.270 560 D HN 0.182 nan 8.370 nan 0.000 0.436 561 Q N -0.599 119.230 119.800 0.048 0.000 4.207 561 Q HA -0.215 4.125 4.340 -0.000 0.000 0.257 561 Q C -0.287 175.760 176.000 0.078 0.000 2.429 561 Q CA 0.745 56.602 55.803 0.089 0.000 0.579 561 Q CB -0.680 28.142 28.738 0.139 0.000 1.095 561 Q HN 0.637 nan 8.270 nan 0.000 0.560 562 R N -0.419 120.121 120.500 0.067 0.000 2.522 562 R HA 0.439 4.779 4.340 -0.000 0.000 0.273 562 R C -0.577 175.722 176.300 -0.001 0.000 1.133 562 R CA 0.598 56.710 56.100 0.021 0.000 0.969 562 R CB 1.884 32.181 30.300 -0.006 0.000 1.235 562 R HN 0.805 nan 8.270 nan 0.000 0.433 563 G N 3.028 111.822 108.800 -0.010 0.000 2.353 563 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.294 563 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.294 563 G C -0.580 174.309 174.900 -0.018 0.000 1.077 563 G CA -0.044 45.041 45.100 -0.025 0.000 1.098 563 G HN 0.615 nan 8.290 nan 0.000 0.511 564 N N -0.096 118.603 118.700 -0.003 0.000 2.651 564 N HA 0.149 4.889 4.740 -0.000 0.000 0.277 564 N C 0.886 176.398 175.510 0.003 0.000 1.787 564 N CA -0.375 52.678 53.050 0.004 0.000 0.818 564 N CB 0.829 39.327 38.487 0.017 0.000 1.316 564 N HN 0.474 nan 8.380 nan 0.000 0.503 565 Q N -0.097 119.703 119.800 -0.000 0.000 2.369 565 Q HA 0.371 4.711 4.340 -0.000 0.000 0.254 565 Q C 1.116 177.116 176.000 0.001 0.000 0.858 565 Q CA 0.388 56.191 55.803 0.000 0.000 0.961 565 Q CB 1.211 29.949 28.738 0.000 0.000 1.119 565 Q HN 0.436 nan 8.270 nan 0.000 0.538 566 I N -1.091 119.479 120.570 -0.000 0.000 4.398 566 I HA 0.210 4.380 4.170 -0.000 0.000 0.310 566 I C 0.165 176.284 176.117 0.003 0.000 1.232 566 I CA 0.245 61.546 61.300 0.002 0.000 1.312 566 I CB 1.185 39.187 38.000 0.002 0.000 1.347 566 I HN -0.013 nan 8.210 nan 0.000 0.454 567 M N 0.612 120.211 119.600 -0.002 0.000 2.624 567 M HA 0.112 4.592 4.480 -0.000 0.000 0.286 567 M C -1.393 174.896 176.300 -0.018 0.000 1.095 567 M CA -0.234 55.065 55.300 -0.002 0.000 0.865 567 M CB 2.152 34.753 32.600 0.003 0.000 1.762 567 M HN -0.006 nan 8.290 nan 0.000 0.527 568 S N 1.595 117.284 115.700 -0.018 0.000 2.466 568 S HA 0.403 4.873 4.470 -0.000 0.000 0.313 568 S C -0.495 174.071 174.600 -0.056 0.000 1.078 568 S CA -0.664 57.503 58.200 -0.054 0.000 1.115 568 S CB -0.048 63.121 63.200 -0.051 0.000 1.006 568 S HN 0.544 nan 8.310 nan 0.000 0.487 569 D N 4.216 124.573 120.400 -0.072 0.000 2.533 569 D HA 0.025 4.665 4.640 -0.000 0.000 0.236 569 D C 0.681 176.938 176.300 -0.072 0.000 1.137 569 D CA 0.452 54.417 54.000 -0.058 0.000 0.867 569 D CB 0.594 41.358 40.800 -0.060 0.000 1.170 569 D HN 0.460 nan 8.370 nan 0.000 0.474 570 K N 2.187 122.573 120.400 -0.023 0.000 2.323 570 K HA -0.041 4.279 4.320 -0.000 0.000 0.259 570 K C 0.416 177.022 176.600 0.010 0.000 0.993 570 K CA 0.307 56.602 56.287 0.012 0.000 0.866 570 K CB 0.182 32.714 32.500 0.054 0.000 0.997 570 K HN 0.382 nan 8.250 nan 0.000 0.524 571 R N 1.082 121.631 120.500 0.081 0.000 2.474 571 R HA 0.421 4.761 4.340 -0.000 0.000 0.295 571 R C -0.022 176.420 176.300 0.236 0.000 0.980 571 R CA -0.693 55.514 56.100 0.179 0.000 0.934 571 R CB 0.663 31.076 30.300 0.189 0.000 1.101 571 R HN 0.383 nan 8.270 nan 0.000 0.469 572 N N 1.208 120.110 118.700 0.337 0.000 2.425 572 N HA 0.301 5.041 4.740 -0.000 0.000 0.289 572 N C -1.783 173.993 175.510 0.445 0.000 1.074 572 N CA -0.551 52.764 53.050 0.442 0.000 0.905 572 N CB 2.313 41.280 38.487 0.800 0.000 1.586 572 N HN 0.422 nan 8.380 nan 0.000 0.490 573 V N 0.992 121.049 119.914 0.239 0.000 2.540 573 V HA 0.698 4.818 4.120 -0.000 0.000 0.302 573 V C 0.113 176.182 176.094 -0.043 0.000 1.035 573 V CA -0.835 61.551 62.300 0.144 0.000 0.873 573 V CB 1.343 33.239 31.823 0.122 0.000 0.992 573 V HN 0.405 nan 8.190 nan 0.000 0.428 574 I N 5.466 125.972 120.570 -0.107 0.000 2.412 574 I HA 0.587 4.757 4.170 -0.000 0.000 0.296 574 I C -0.564 175.433 176.117 -0.199 0.000 0.987 574 I CA -0.539 60.617 61.300 -0.240 0.000 1.180 574 I CB 1.789 39.582 38.000 -0.344 0.000 1.340 574 I HN 0.647 nan 8.210 nan 0.000 0.455 575 L N 7.134 128.188 121.223 -0.283 0.000 2.342 575 L HA 0.561 4.901 4.340 -0.000 0.000 0.276 575 L C -1.522 175.140 176.870 -0.347 0.000 0.997 575 L CA -0.064 54.633 54.840 -0.237 0.000 0.838 575 L CB 0.649 42.594 42.059 -0.189 0.000 1.224 575 L HN 0.284 nan 8.230 nan 0.000 0.416 576 F N 3.824 123.634 119.950 -0.232 0.000 2.434 576 F HA 0.527 5.054 4.527 0.000 0.000 0.358 576 F C 0.840 176.444 175.800 -0.326 0.000 1.136 576 F CA 0.423 58.270 58.000 -0.254 0.000 1.157 576 F CB 1.078 39.929 39.000 -0.247 0.000 1.167 576 F HN 0.612 nan 8.300 nan 0.000 0.539 577 S N 3.205 118.755 115.700 -0.250 0.000 2.677 577 S HA 0.542 5.012 4.470 -0.000 0.000 0.283 577 S C -1.072 173.201 174.600 -0.544 0.000 1.159 577 S CA -0.651 57.252 58.200 -0.496 0.000 1.001 577 S CB 0.953 63.699 63.200 -0.756 0.000 1.032 577 S HN 0.208 nan 8.310 nan 0.000 0.487 578 V N 6.126 125.704 119.914 -0.560 0.000 2.408 578 V HA 0.412 4.532 4.120 -0.000 0.000 0.267 578 V C -0.714 175.001 176.094 -0.632 0.000 1.047 578 V CA -0.185 61.789 62.300 -0.543 0.000 0.937 578 V CB -0.081 31.432 31.823 -0.517 0.000 0.999 578 V HN 0.775 nan 8.190 nan 0.000 0.472 579 F N 2.886 122.619 119.950 -0.362 0.000 2.411 579 F HA 0.336 4.863 4.527 0.000 0.000 0.355 579 F C 0.600 176.238 175.800 -0.271 0.000 1.117 579 F CA -0.604 57.228 58.000 -0.280 0.000 1.139 579 F CB 1.025 39.878 39.000 -0.244 0.000 1.120 579 F HN 0.403 nan 8.300 nan 0.000 0.493 580 D N 3.359 123.716 120.400 -0.073 0.000 2.557 580 D HA 0.085 4.725 4.640 -0.000 0.000 0.236 580 D C 1.214 177.487 176.300 -0.044 0.000 1.154 580 D CA 0.100 54.040 54.000 -0.100 0.000 0.985 580 D CB 0.250 40.973 40.800 -0.127 0.000 1.010 580 D HN 0.384 nan 8.370 nan 0.000 0.516 581 E N 1.227 121.399 120.200 -0.047 0.000 2.208 581 E HA -0.234 4.116 4.350 -0.000 0.000 0.202 581 E C 1.074 177.694 176.600 0.033 0.000 1.014 581 E CA 0.804 57.199 56.400 -0.009 0.000 0.819 581 E CB 0.030 29.686 29.700 -0.073 0.000 0.735 581 E HN 0.513 nan 8.360 nan 0.000 0.469 582 N N 0.488 119.172 118.700 -0.027 0.000 2.586 582 N HA -0.171 4.569 4.740 -0.000 0.000 0.191 582 N C 1.521 177.050 175.510 0.032 0.000 1.085 582 N CA 0.776 53.812 53.050 -0.024 0.000 0.921 582 N CB -0.106 38.332 38.487 -0.082 0.000 0.954 582 N HN 0.079 nan 8.380 nan 0.000 0.448 583 R N -0.103 120.423 120.500 0.043 0.000 2.487 583 R HA 0.145 4.485 4.340 -0.000 0.000 0.272 583 R C -0.065 176.314 176.300 0.131 0.000 0.928 583 R CA -0.080 56.057 56.100 0.062 0.000 1.077 583 R CB 0.352 30.649 30.300 -0.005 0.000 1.265 583 R HN 0.111 nan 8.270 nan 0.000 0.537 584 S N -0.527 115.271 115.700 0.163 0.000 2.549 584 S HA -0.061 4.409 4.470 -0.000 0.000 0.283 584 S C 0.330 175.209 174.600 0.466 0.000 1.320 584 S CA -0.469 57.883 58.200 0.253 0.000 1.058 584 S CB 0.473 63.797 63.200 0.206 0.000 0.882 584 S HN 0.352 nan 8.310 nan 0.000 0.498 585 W N 3.162 124.660 121.300 0.331 0.000 3.124 585 W HA 0.165 4.825 4.660 0.000 0.000 0.248 585 W C -0.361 176.375 176.519 0.362 0.000 1.323 585 W CA -0.511 57.044 57.345 0.351 0.000 1.450 585 W CB -1.120 28.578 29.460 0.396 0.000 1.108 585 W HN 0.795 nan 8.180 nan 0.000 0.717 586 Y N -1.208 119.266 120.300 0.291 0.000 2.696 586 Y HA 0.115 4.665 4.550 0.000 0.000 0.255 586 Y C 1.273 177.283 175.900 0.184 0.000 1.103 586 Y CA -1.271 56.947 58.100 0.198 0.000 1.126 586 Y CB -0.891 37.687 38.460 0.196 0.000 1.197 586 Y HN -0.251 nan 8.280 nan 0.000 0.574 587 L N 0.744 122.147 121.223 0.301 0.000 1.929 587 L HA -0.237 4.103 4.340 -0.000 0.000 0.229 587 L C 2.247 179.254 176.870 0.229 0.000 1.086 587 L CA 2.978 57.968 54.840 0.250 0.000 0.798 587 L CB -0.644 41.541 42.059 0.209 0.000 0.898 587 L HN 0.410 nan 8.230 nan 0.000 0.436 588 T N -3.500 111.160 114.554 0.176 0.000 3.081 588 T HA 0.010 4.360 4.350 -0.000 0.000 0.250 588 T C 1.454 176.228 174.700 0.124 0.000 1.100 588 T CA 0.566 62.759 62.100 0.155 0.000 1.038 588 T CB -0.069 68.871 68.868 0.119 0.000 0.962 588 T HN 0.400 nan 8.240 nan 0.000 0.516 589 E N 3.243 123.513 120.200 0.117 0.000 2.048 589 E HA -0.250 4.100 4.350 -0.000 0.000 0.202 589 E C 1.938 178.626 176.600 0.147 0.000 1.021 589 E CA 1.891 58.354 56.400 0.105 0.000 0.825 589 E CB -0.809 28.946 29.700 0.093 0.000 0.756 589 E HN 0.549 nan 8.360 nan 0.000 0.454 590 N N 0.044 118.866 118.700 0.203 0.000 2.443 590 N HA -0.113 4.627 4.740 -0.000 0.000 0.184 590 N C 1.975 177.588 175.510 0.171 0.000 1.037 590 N CA 1.251 54.422 53.050 0.201 0.000 0.896 590 N CB -0.219 38.425 38.487 0.262 0.000 0.959 590 N HN 0.546 nan 8.380 nan 0.000 0.442 591 I N -1.539 119.130 120.570 0.166 0.000 2.852 591 I HA -0.017 4.153 4.170 -0.000 0.000 0.264 591 I C 1.866 178.037 176.117 0.090 0.000 1.179 591 I CA 0.736 62.121 61.300 0.141 0.000 1.480 591 I CB -0.013 38.076 38.000 0.149 0.000 1.111 591 I HN -0.228 nan 8.210 nan 0.000 0.441 592 Q N 1.192 121.041 119.800 0.082 0.000 2.230 592 Q HA 0.008 4.348 4.340 -0.000 0.000 0.202 592 Q C 1.977 178.016 176.000 0.066 0.000 0.963 592 Q CA 1.152 56.989 55.803 0.057 0.000 0.866 592 Q CB -0.059 28.708 28.738 0.048 0.000 0.931 592 Q HN 0.511 nan 8.270 nan 0.000 0.452 593 R N -0.707 119.853 120.500 0.099 0.000 1.966 593 R HA -0.021 4.319 4.340 -0.000 0.000 0.170 593 R C 1.968 178.357 176.300 0.149 0.000 1.036 593 R CA 0.894 57.071 56.100 0.128 0.000 1.316 593 R CB -1.288 29.106 30.300 0.157 0.000 0.696 593 R HN 0.239 nan 8.270 nan 0.000 0.572 594 F N 1.284 121.223 119.950 -0.018 0.000 2.134 594 F HA -0.066 4.461 4.527 -0.000 0.000 0.299 594 F C 1.269 177.048 175.800 -0.035 0.000 1.097 594 F CA 0.433 58.405 58.000 -0.046 0.000 1.264 594 F CB 0.114 39.043 39.000 -0.118 0.000 1.001 594 F HN -0.007 nan 8.300 nan 0.000 0.479 595 L N 2.000 123.265 121.223 0.071 0.000 2.462 595 L HA 0.036 4.376 4.340 -0.000 0.000 0.272 595 L C -1.576 175.272 176.870 -0.037 0.000 1.166 595 L CA -1.158 53.683 54.840 0.001 0.000 0.880 595 L CB 0.596 42.686 42.059 0.051 0.000 1.142 595 L HN -0.037 nan 8.230 nan 0.000 0.473 596 P HA -0.108 nan 4.420 nan 0.000 0.202 596 P C -0.726 176.550 177.300 -0.041 0.000 1.171 596 P CA 1.102 64.160 63.100 -0.071 0.000 0.925 596 P CB 0.135 31.787 31.700 -0.079 0.000 0.760 597 N N -0.851 117.825 118.700 -0.040 0.000 2.425 597 N HA 0.258 4.998 4.740 -0.000 0.000 0.268 597 N C -2.477 173.013 175.510 -0.034 0.000 0.991 597 N CA -2.072 50.959 53.050 -0.032 0.000 0.931 597 N CB -0.116 38.352 38.487 -0.031 0.000 1.130 597 N HN 0.077 nan 8.380 nan 0.000 0.493 598 P HA 0.151 nan 4.420 nan 0.000 0.255 598 P C 0.692 177.974 177.300 -0.029 0.000 1.301 598 P CA -0.024 63.058 63.100 -0.030 0.000 0.817 598 P CB 0.088 31.780 31.700 -0.014 0.000 1.259 599 A N 0.284 123.088 122.820 -0.027 0.000 2.194 599 A HA 0.077 4.397 4.320 -0.000 0.000 0.220 599 A C 1.468 179.036 177.584 -0.028 0.000 1.162 599 A CA 1.318 53.340 52.037 -0.024 0.000 0.674 599 A CB -0.956 18.030 19.000 -0.022 0.000 0.789 599 A HN 0.323 nan 8.150 nan 0.000 0.470 600 G N -0.379 108.398 108.800 -0.038 0.000 3.378 600 G HA2 0.434 4.394 3.960 -0.000 0.000 0.332 600 G HA3 0.434 4.394 3.960 -0.000 0.000 0.332 600 G C 0.168 175.032 174.900 -0.061 0.000 1.490 600 G CA 0.099 45.172 45.100 -0.045 0.000 1.068 600 G HN 0.466 nan 8.290 nan 0.000 0.492 601 V N 0.864 120.748 119.914 -0.049 0.000 3.488 601 V HA -0.025 4.095 4.120 -0.000 0.000 0.286 601 V C 1.190 177.237 176.094 -0.077 0.000 1.206 601 V CA -0.146 62.123 62.300 -0.052 0.000 1.238 601 V CB -2.335 29.473 31.823 -0.024 0.000 1.004 601 V HN 0.807 nan 8.190 nan 0.000 0.445 602 Q N 0.169 119.901 119.800 -0.114 0.000 2.342 602 Q HA 0.209 4.549 4.340 -0.000 0.000 0.330 602 Q C -0.342 175.532 176.000 -0.209 0.000 1.117 602 Q CA 0.618 56.333 55.803 -0.147 0.000 1.010 602 Q CB 0.554 29.184 28.738 -0.180 0.000 1.204 602 Q HN 0.288 nan 8.270 nan 0.000 0.400 603 L N 0.475 121.635 121.223 -0.104 0.000 2.311 603 L HA 0.379 4.719 4.340 -0.000 0.000 0.245 603 L C -0.243 176.715 176.870 0.147 0.000 1.181 603 L CA -0.708 54.144 54.840 0.021 0.000 1.167 603 L CB 0.458 42.578 42.059 0.102 0.000 1.646 603 L HN 1.142 nan 8.230 nan 0.000 0.491 604 E N 2.316 122.663 120.200 0.243 0.000 0.811 604 E HA -0.259 4.091 4.350 -0.000 0.000 0.333 604 E C -1.182 175.515 176.600 0.162 0.000 0.968 604 E CA 0.798 57.306 56.400 0.181 0.000 1.232 604 E CB -0.507 29.255 29.700 0.103 0.000 0.560 604 E HN 0.554 nan 8.360 nan 0.000 0.342 605 D N 4.017 124.539 120.400 0.204 0.000 2.655 605 D HA 0.266 4.906 4.640 -0.000 0.000 0.229 605 D C -2.149 174.223 176.300 0.120 0.000 1.229 605 D CA -1.576 52.525 54.000 0.167 0.000 0.807 605 D CB 1.805 42.745 40.800 0.233 0.000 1.514 605 D HN 0.108 nan 8.370 nan 0.000 0.444 606 P HA -0.150 nan 4.420 nan 0.000 0.212 606 P C 1.128 178.455 177.300 0.045 0.000 1.178 606 P CA 1.676 64.806 63.100 0.051 0.000 0.915 606 P CB 0.170 31.895 31.700 0.041 0.000 0.788 607 E N -1.192 119.047 120.200 0.065 0.000 2.250 607 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 607 E C 2.045 178.684 176.600 0.065 0.000 0.986 607 E CA 0.653 57.076 56.400 0.039 0.000 0.849 607 E CB -1.173 28.552 29.700 0.041 0.000 0.797 607 E HN 0.252 nan 8.360 nan 0.000 0.482 608 F N 2.712 122.650 119.950 -0.020 0.000 2.163 608 F HA -0.060 4.467 4.527 0.000 0.000 0.297 608 F C 2.251 178.054 175.800 0.006 0.000 1.094 608 F CA 1.268 59.266 58.000 -0.003 0.000 1.290 608 F CB -0.012 38.998 39.000 0.018 0.000 1.017 608 F HN -0.176 nan 8.300 nan 0.000 0.483 609 Q N 0.848 120.559 119.800 -0.148 0.000 2.096 609 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 609 Q C 2.485 178.373 176.000 -0.186 0.000 0.982 609 Q CA 1.650 57.317 55.803 -0.226 0.000 0.850 609 Q CB -1.216 27.480 28.738 -0.069 0.000 0.901 609 Q HN 0.541 nan 8.270 nan 0.000 0.422 610 A N 0.384 123.130 122.820 -0.122 0.000 2.121 610 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 610 A C 2.194 179.639 177.584 -0.232 0.000 1.154 610 A CA 1.437 53.399 52.037 -0.124 0.000 0.679 610 A CB -0.355 18.580 19.000 -0.109 0.000 0.795 610 A HN 0.288 nan 8.150 nan 0.000 0.458 611 S N -0.295 115.254 115.700 -0.250 0.000 2.607 611 S HA -0.002 4.468 4.470 -0.000 0.000 0.224 611 S C 1.045 175.583 174.600 -0.103 0.000 0.969 611 S CA 0.816 58.843 58.200 -0.289 0.000 0.927 611 S CB -0.362 62.788 63.200 -0.083 0.000 0.772 611 S HN 0.692 nan 8.310 nan 0.000 0.533 612 N N 0.370 119.021 118.700 -0.082 0.000 2.118 612 N HA 0.231 4.971 4.740 -0.000 0.000 0.226 612 N C -0.461 175.033 175.510 -0.026 0.000 1.305 612 N CA -0.101 52.960 53.050 0.018 0.000 0.890 612 N CB 0.518 38.977 38.487 -0.047 0.000 1.118 612 N HN 0.374 nan 8.380 nan 0.000 0.511 613 I N 2.527 123.080 120.570 -0.029 0.000 2.573 613 I HA 0.025 4.195 4.170 -0.000 0.000 0.295 613 I C 0.182 176.194 176.117 -0.174 0.000 1.141 613 I CA 0.547 61.764 61.300 -0.137 0.000 1.364 613 I CB -0.105 37.830 38.000 -0.109 0.000 1.447 613 I HN -0.190 nan 8.210 nan 0.000 0.571 614 M N 6.306 125.747 119.600 -0.264 0.000 2.365 614 M HA 0.217 4.697 4.480 -0.000 0.000 0.350 614 M C -0.353 175.706 176.300 -0.402 0.000 1.274 614 M CA -0.567 54.561 55.300 -0.286 0.000 1.252 614 M CB -0.398 31.946 32.600 -0.427 0.000 1.297 614 M HN 0.372 nan 8.290 nan 0.000 0.438 615 H N 0.795 119.719 119.070 -0.243 0.000 3.015 615 H HA 0.383 4.939 4.556 0.000 0.000 0.268 615 H C 0.439 175.578 175.328 -0.316 0.000 1.113 615 H CA -0.058 55.826 56.048 -0.273 0.000 1.479 615 H CB 0.322 29.942 29.762 -0.236 0.000 1.493 615 H HN 0.609 nan 8.280 nan 0.000 0.486 616 S N 3.548 119.128 115.700 -0.201 0.000 2.607 616 S HA 0.529 4.999 4.470 -0.000 0.000 0.273 616 S C -0.850 173.621 174.600 -0.216 0.000 1.148 616 S CA -1.164 56.902 58.200 -0.223 0.000 0.833 616 S CB 1.467 64.491 63.200 -0.293 0.000 1.130 616 S HN 0.523 nan 8.310 nan 0.000 0.470 617 I N 0.899 121.316 120.570 -0.256 0.000 2.371 617 I HA 0.557 4.727 4.170 -0.000 0.000 0.282 617 I C -0.692 175.274 176.117 -0.252 0.000 1.031 617 I CA -0.505 60.570 61.300 -0.375 0.000 1.180 617 I CB -0.306 37.328 38.000 -0.609 0.000 1.336 617 I HN 0.825 nan 8.210 nan 0.000 0.467 618 N N 4.815 123.395 118.700 -0.199 0.000 2.780 618 N HA -0.174 4.566 4.740 -0.000 0.000 0.248 618 N C 1.125 176.508 175.510 -0.212 0.000 1.102 618 N CA 1.462 54.410 53.050 -0.170 0.000 0.697 618 N CB -1.511 36.835 38.487 -0.235 0.000 1.028 618 N HN 1.215 nan 8.380 nan 0.000 0.554 619 G N -2.282 106.455 108.800 -0.106 0.000 2.435 619 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.245 619 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.245 619 G C 0.076 174.824 174.900 -0.252 0.000 1.073 619 G CA 0.653 45.613 45.100 -0.233 0.000 0.638 619 G HN 0.401 nan 8.290 nan 0.000 0.521 620 Y N 0.323 120.500 120.300 -0.205 0.000 2.411 620 Y HA 0.636 5.186 4.550 -0.000 0.000 0.333 620 Y C 0.816 176.603 175.900 -0.188 0.000 1.186 620 Y CA -0.712 57.271 58.100 -0.195 0.000 1.381 620 Y CB 1.042 39.440 38.460 -0.104 0.000 1.273 620 Y HN 0.328 nan 8.280 nan 0.000 0.546 621 V N 3.091 123.021 119.914 0.025 0.000 3.181 621 V HA 0.454 4.574 4.120 -0.000 0.000 0.308 621 V C -0.957 175.169 176.094 0.053 0.000 1.214 621 V CA -1.452 60.808 62.300 -0.066 0.000 1.053 621 V CB 1.677 33.422 31.823 -0.129 0.000 1.069 621 V HN 0.653 nan 8.190 nan 0.000 0.441 622 F N 2.819 122.737 119.950 -0.054 0.000 2.866 622 F HA -0.203 4.324 4.527 -0.000 0.000 0.254 622 F C 0.773 176.560 175.800 -0.021 0.000 1.009 622 F CA 1.189 59.167 58.000 -0.037 0.000 0.907 622 F CB -1.117 37.859 39.000 -0.041 0.000 0.859 622 F HN 0.876 nan 8.300 nan 0.000 0.842 623 D N -1.065 119.393 120.400 0.097 0.000 2.837 623 D HA -0.215 4.425 4.640 -0.000 0.000 0.230 623 D C 0.532 176.854 176.300 0.038 0.000 1.152 623 D CA 1.316 55.358 54.000 0.069 0.000 0.736 623 D CB -0.891 39.959 40.800 0.083 0.000 1.084 623 D HN 0.483 nan 8.370 nan 0.000 0.429 624 S N -0.765 114.949 115.700 0.023 0.000 2.601 624 S HA 0.428 4.898 4.470 -0.000 0.000 0.271 624 S C 0.538 175.055 174.600 -0.138 0.000 1.305 624 S CA -0.806 57.351 58.200 -0.071 0.000 1.022 624 S CB 0.585 63.734 63.200 -0.084 0.000 0.940 624 S HN 0.309 nan 8.310 nan 0.000 0.525 625 L N 4.065 125.088 121.223 -0.334 0.000 3.963 625 L HA -0.194 4.146 4.340 -0.000 0.000 0.470 625 L C 1.681 178.548 176.870 -0.006 0.000 1.007 625 L CA -0.090 54.596 54.840 -0.257 0.000 0.675 625 L CB -0.332 41.440 42.059 -0.478 0.000 1.045 625 L HN 0.800 nan 8.230 nan 0.000 0.885 626 Q N 5.718 125.531 119.800 0.021 0.000 1.944 626 Q HA 0.357 4.697 4.340 -0.000 0.000 0.734 626 Q C -0.059 175.992 176.000 0.085 0.000 0.975 626 Q CA 0.538 56.378 55.803 0.061 0.000 0.728 626 Q CB 0.460 29.234 28.738 0.060 0.000 3.333 626 Q HN 0.650 nan 8.270 nan 0.000 0.236 627 L N -0.138 121.139 121.223 0.089 0.000 2.592 627 L HA 0.299 4.639 4.340 -0.000 0.000 0.258 627 L C -1.193 175.751 176.870 0.125 0.000 0.926 627 L CA -0.377 54.527 54.840 0.106 0.000 0.885 627 L CB 2.467 44.569 42.059 0.071 0.000 1.380 627 L HN 0.599 nan 8.230 nan 0.000 0.415 628 S N 2.574 118.353 115.700 0.130 0.000 2.489 628 S HA 0.773 5.243 4.470 -0.000 0.000 0.277 628 S C -0.492 174.200 174.600 0.153 0.000 1.230 628 S CA -0.447 57.828 58.200 0.126 0.000 1.053 628 S CB 0.495 63.757 63.200 0.102 0.000 0.955 628 S HN 0.416 nan 8.310 nan 0.000 0.488 629 V N 2.156 122.159 119.914 0.148 0.000 3.165 629 V HA 0.893 5.013 4.120 -0.000 0.000 0.309 629 V C -0.203 175.957 176.094 0.109 0.000 1.267 629 V CA -1.081 61.302 62.300 0.139 0.000 1.067 629 V CB 0.895 32.820 31.823 0.170 0.000 1.082 629 V HN 1.089 nan 8.190 nan 0.000 0.451 630 c N 0.499 119.150 118.600 0.085 0.000 3.236 630 c HA 0.910 5.480 4.570 -0.000 0.000 0.312 630 c C -0.449 173.678 174.090 0.062 0.000 1.374 630 c CA -0.722 55.650 56.329 0.071 0.000 1.455 630 c CB 0.734 43.275 42.510 0.053 0.000 1.834 630 c HN 1.614 nan 8.230 nan 0.000 0.460 631 L N 0.591 121.834 121.223 0.033 0.000 2.399 631 L HA 0.686 5.026 4.340 -0.000 0.000 0.266 631 L C 0.839 177.707 176.870 -0.003 0.000 1.114 631 L CA 0.704 55.545 54.840 0.002 0.000 0.804 631 L CB 0.121 42.134 42.059 -0.077 0.000 1.146 631 L HN 0.962 nan 8.230 nan 0.000 0.451 632 H N -1.310 117.787 119.070 0.046 0.000 4.158 632 H HA -0.195 4.361 4.556 -0.000 0.000 0.150 632 H C 0.143 175.476 175.328 0.007 0.000 0.823 632 H CA 1.314 57.376 56.048 0.024 0.000 1.252 632 H CB -1.531 28.246 29.762 0.025 0.000 0.889 632 H HN 0.888 nan 8.280 nan 0.000 0.437 633 E N 0.718 120.986 120.200 0.113 0.000 2.415 633 E HA 0.305 4.655 4.350 -0.000 0.000 0.262 633 E C -0.146 176.448 176.600 -0.010 0.000 1.038 633 E CA 0.594 57.016 56.400 0.038 0.000 0.921 633 E CB 1.061 30.767 29.700 0.010 0.000 0.950 633 E HN 0.077 nan 8.360 nan 0.000 0.438 634 V N 2.147 122.049 119.914 -0.020 0.000 2.697 634 V HA 0.706 4.826 4.120 -0.000 0.000 0.300 634 V C -1.455 174.653 176.094 0.024 0.000 1.115 634 V CA 0.091 62.389 62.300 -0.004 0.000 0.912 634 V CB 1.318 33.181 31.823 0.067 0.000 1.024 634 V HN 0.790 nan 8.190 nan 0.000 0.431 635 A N 5.213 128.013 122.820 -0.034 0.000 2.564 635 A HA 0.726 5.046 4.320 -0.000 0.000 0.291 635 A C -1.612 175.910 177.584 -0.102 0.000 1.102 635 A CA -0.651 51.339 52.037 -0.080 0.000 0.660 635 A CB 1.024 19.878 19.000 -0.242 0.000 1.283 635 A HN 0.826 nan 8.150 nan 0.000 0.430 636 Y N -0.247 119.802 120.300 -0.417 0.000 2.411 636 Y HA 0.255 4.805 4.550 0.000 0.000 0.333 636 Y C -0.068 175.421 175.900 -0.684 0.000 1.186 636 Y CA 0.209 58.014 58.100 -0.492 0.000 1.381 636 Y CB 0.832 38.931 38.460 -0.600 0.000 1.273 636 Y HN 0.653 nan 8.280 nan 0.000 0.546 637 W N 2.977 124.090 121.300 -0.311 0.000 2.496 637 W HA 0.374 5.034 4.660 -0.000 0.000 0.327 637 W C -1.334 174.894 176.519 -0.486 0.000 1.086 637 W CA -0.803 56.331 57.345 -0.352 0.000 1.222 637 W CB 0.980 30.362 29.460 -0.130 0.000 1.304 637 W HN 0.348 nan 8.180 nan 0.000 0.547 638 Y N 4.521 125.014 120.300 0.322 0.000 2.328 638 Y HA 0.545 5.095 4.550 0.000 0.000 0.336 638 Y C 0.455 176.408 175.900 0.087 0.000 0.960 638 Y CA -1.563 56.627 58.100 0.151 0.000 1.134 638 Y CB 0.686 39.213 38.460 0.113 0.000 1.166 638 Y HN 0.133 nan 8.280 nan 0.000 0.464 639 I N 2.488 123.157 120.570 0.166 0.000 2.828 639 I HA 0.846 5.016 4.170 -0.000 0.000 0.302 639 I C -1.718 174.408 176.117 0.015 0.000 1.101 639 I CA -1.504 59.839 61.300 0.071 0.000 1.031 639 I CB 2.333 40.368 38.000 0.058 0.000 1.231 639 I HN 0.348 nan 8.210 nan 0.000 0.427 640 L N 1.586 122.805 121.223 -0.007 0.000 2.540 640 L HA 0.665 5.005 4.340 -0.000 0.000 0.256 640 L C -0.331 176.471 176.870 -0.114 0.000 1.001 640 L CA -0.994 53.785 54.840 -0.101 0.000 0.843 640 L CB 1.043 43.024 42.059 -0.129 0.000 1.436 640 L HN 0.709 nan 8.230 nan 0.000 0.410 641 S N 0.897 116.469 115.700 -0.212 0.000 2.449 641 S HA 0.906 5.376 4.470 -0.000 0.000 0.310 641 S C -0.907 173.515 174.600 -0.298 0.000 1.096 641 S CA -0.217 57.856 58.200 -0.212 0.000 1.095 641 S CB 0.520 63.594 63.200 -0.210 0.000 1.007 641 S HN 0.613 nan 8.310 nan 0.000 0.474 642 I N 3.645 124.011 120.570 -0.340 0.000 2.722 642 I HA 0.606 4.776 4.170 -0.000 0.000 0.295 642 I C 0.858 176.706 176.117 -0.449 0.000 1.161 642 I CA 0.601 61.639 61.300 -0.436 0.000 1.032 642 I CB 1.885 39.551 38.000 -0.557 0.000 1.244 642 I HN 0.887 nan 8.210 nan 0.000 0.421 643 G N 4.658 113.213 108.800 -0.410 0.000 2.674 643 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.236 643 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.236 643 G C 0.709 175.386 174.900 -0.373 0.000 1.178 643 G CA 0.305 45.151 45.100 -0.423 0.000 0.721 643 G HN 1.318 nan 8.290 nan 0.000 0.515 644 A N 1.192 123.781 122.820 -0.386 0.000 2.785 644 A HA 0.590 4.910 4.320 -0.000 0.000 0.294 644 A C 0.745 178.176 177.584 -0.256 0.000 1.597 644 A CA 1.399 53.234 52.037 -0.337 0.000 1.283 644 A CB -0.195 18.590 19.000 -0.359 0.000 1.088 644 A HN 0.876 nan 8.150 nan 0.000 0.568 645 Q N 0.304 119.980 119.800 -0.206 0.000 3.184 645 Q HA 0.758 5.098 4.340 -0.000 0.000 0.236 645 Q C 0.749 176.692 176.000 -0.094 0.000 1.038 645 Q CA 0.041 55.767 55.803 -0.128 0.000 0.857 645 Q CB -0.590 28.084 28.738 -0.107 0.000 1.957 645 Q HN 0.501 nan 8.270 nan 0.000 0.453 646 T N -2.271 112.262 114.554 -0.035 0.000 10.222 646 T HA -0.210 4.140 4.350 -0.000 0.000 0.382 646 T C -0.164 174.547 174.700 0.020 0.000 1.698 646 T CA 2.085 64.178 62.100 -0.012 0.000 2.662 646 T CB -1.178 67.648 68.868 -0.069 0.000 2.712 646 T HN 0.699 nan 8.240 nan 0.000 1.066 647 D N -0.662 119.728 120.400 -0.017 0.000 2.636 647 D HA 0.661 5.301 4.640 -0.000 0.000 0.275 647 D C -0.747 175.581 176.300 0.047 0.000 1.130 647 D CA -0.827 53.148 54.000 -0.042 0.000 1.031 647 D CB 1.055 41.789 40.800 -0.110 0.000 1.451 647 D HN 0.177 nan 8.370 nan 0.000 0.505 648 F N -0.627 119.389 119.950 0.109 0.000 2.572 648 F HA 0.762 5.289 4.527 -0.000 0.000 0.342 648 F C -1.211 174.581 175.800 -0.013 0.000 1.064 648 F CA -1.097 56.962 58.000 0.097 0.000 1.008 648 F CB 0.648 39.784 39.000 0.226 0.000 1.303 648 F HN 0.108 nan 8.300 nan 0.000 0.492 649 L N 2.352 123.746 121.223 0.285 0.000 2.415 649 L HA 0.386 4.726 4.340 -0.000 0.000 0.268 649 L C -0.715 176.158 176.870 0.005 0.000 0.984 649 L CA -0.782 54.087 54.840 0.049 0.000 0.853 649 L CB 1.846 43.748 42.059 -0.262 0.000 1.215 649 L HN 0.838 nan 8.230 nan 0.000 0.419 650 S N 2.372 118.142 115.700 0.116 0.000 2.505 650 S HA 0.516 4.986 4.470 -0.000 0.000 0.276 650 S C -0.033 174.519 174.600 -0.080 0.000 1.274 650 S CA -0.811 57.377 58.200 -0.020 0.000 1.053 650 S CB 1.373 64.586 63.200 0.022 0.000 0.919 650 S HN 0.389 nan 8.310 nan 0.000 0.490 651 V N 1.363 121.186 119.914 -0.152 0.000 2.715 651 V HA 0.622 4.742 4.120 -0.000 0.000 0.310 651 V C 0.089 176.207 176.094 0.040 0.000 1.054 651 V CA -1.013 61.144 62.300 -0.240 0.000 0.928 651 V CB 1.142 32.592 31.823 -0.621 0.000 1.007 651 V HN 0.870 nan 8.190 nan 0.000 0.437 652 F N 2.787 122.632 119.950 -0.175 0.000 2.381 652 F HA 0.561 5.088 4.527 -0.000 0.000 0.244 652 F C -0.169 175.674 175.800 0.071 0.000 1.263 652 F CA -0.263 57.740 58.000 0.005 0.000 1.004 652 F CB 0.368 39.388 39.000 0.035 0.000 1.025 652 F HN 0.575 nan 8.300 nan 0.000 0.595 653 F N 0.682 120.680 119.950 0.081 0.000 2.165 653 F HA -0.145 4.382 4.527 -0.000 0.000 0.519 653 F C -0.065 175.509 175.800 -0.376 0.000 1.286 653 F CA -0.598 57.381 58.000 -0.035 0.000 1.666 653 F CB -1.632 37.457 39.000 0.149 0.000 2.661 653 F HN 0.014 nan 8.300 nan 0.000 0.725 654 S N 1.799 117.417 115.700 -0.136 0.000 2.510 654 S HA 0.451 4.921 4.470 -0.000 0.000 0.279 654 S C 1.238 175.509 174.600 -0.548 0.000 1.284 654 S CA 0.928 58.982 58.200 -0.243 0.000 1.059 654 S CB 0.887 64.254 63.200 0.279 0.000 0.901 654 S HN 2.205 nan 8.310 nan 0.000 0.491 655 G N 3.503 111.942 108.800 -0.602 0.000 2.238 655 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.270 655 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.270 655 G C -0.008 174.370 174.900 -0.871 0.000 0.977 655 G CA 0.862 45.409 45.100 -0.922 0.000 0.639 655 G HN 0.671 nan 8.290 nan 0.000 0.544 656 Y N 0.889 120.839 120.300 -0.585 0.000 2.403 656 Y HA 0.645 5.195 4.550 0.000 0.000 0.323 656 Y C 0.866 176.642 175.900 -0.207 0.000 1.226 656 Y CA -0.071 57.794 58.100 -0.392 0.000 1.235 656 Y CB 2.050 40.275 38.460 -0.392 0.000 1.248 656 Y HN 0.082 nan 8.280 nan 0.000 0.489 657 T N 4.055 118.659 114.554 0.083 0.000 2.912 657 T HA 0.613 4.963 4.350 -0.000 0.000 0.299 657 T C -1.303 173.364 174.700 -0.056 0.000 1.052 657 T CA -0.700 61.340 62.100 -0.101 0.000 0.996 657 T CB 0.872 69.690 68.868 -0.082 0.000 1.070 657 T HN 0.379 nan 8.240 nan 0.000 0.465 658 F N -0.557 119.376 119.950 -0.027 0.000 2.611 658 F HA 0.769 5.296 4.527 0.000 0.000 0.324 658 F C -0.048 175.542 175.800 -0.350 0.000 1.061 658 F CA -1.434 56.465 58.000 -0.168 0.000 0.954 658 F CB 1.659 40.629 39.000 -0.049 0.000 1.301 658 F HN 0.379 nan 8.300 nan 0.000 0.482 659 K N 1.812 122.058 120.400 -0.256 0.000 2.459 659 K HA 0.205 4.525 4.320 -0.000 0.000 0.218 659 K C -1.432 175.133 176.600 -0.058 0.000 1.067 659 K CA -0.427 55.544 56.287 -0.525 0.000 1.045 659 K CB -0.126 31.799 32.500 -0.958 0.000 1.623 659 K HN 0.949 nan 8.250 nan 0.000 0.509 660 H N 3.354 122.455 119.070 0.052 0.000 2.467 660 H HA 0.156 4.712 4.556 -0.000 0.000 0.326 660 H C -0.182 175.164 175.328 0.029 0.000 1.094 660 H CA -0.017 56.061 56.048 0.049 0.000 1.253 660 H CB 0.993 30.832 29.762 0.128 0.000 1.439 660 H HN 0.536 nan 8.280 nan 0.000 0.479 661 K N 4.027 124.152 120.400 -0.459 0.000 3.230 661 K HA -0.289 4.031 4.320 -0.000 0.000 0.285 661 K C -0.062 176.484 176.600 -0.090 0.000 1.196 661 K CA 0.983 57.082 56.287 -0.313 0.000 0.838 661 K CB -2.627 29.492 32.500 -0.635 0.000 1.262 661 K HN 0.922 nan 8.250 nan 0.000 0.492 662 M N -2.831 116.732 119.600 -0.063 0.000 2.173 662 M HA -0.212 4.268 4.480 -0.000 0.000 0.197 662 M C -0.869 175.457 176.300 0.044 0.000 0.296 662 M CA 1.495 56.793 55.300 -0.004 0.000 0.385 662 M CB -2.187 30.427 32.600 0.023 0.000 1.141 662 M HN 0.164 nan 8.290 nan 0.000 0.938 663 V N -1.183 118.744 119.914 0.023 0.000 3.182 663 V HA 0.718 4.838 4.120 -0.000 0.000 0.311 663 V C -0.565 175.623 176.094 0.156 0.000 1.221 663 V CA -0.854 61.515 62.300 0.115 0.000 1.060 663 V CB 2.001 33.853 31.823 0.048 0.000 1.164 663 V HN 0.230 nan 8.190 nan 0.000 0.466 664 Y N 1.052 121.333 120.300 -0.031 0.000 2.326 664 Y HA 0.614 5.164 4.550 0.000 0.000 0.331 664 Y C 0.196 176.024 175.900 -0.121 0.000 0.962 664 Y CA -0.713 57.345 58.100 -0.069 0.000 1.167 664 Y CB 1.299 39.706 38.460 -0.088 0.000 1.148 664 Y HN 0.485 nan 8.280 nan 0.000 0.463 665 E N 1.349 121.474 120.200 -0.125 0.000 2.320 665 E HA 0.193 4.543 4.350 -0.000 0.000 0.264 665 E C -0.147 176.077 176.600 -0.626 0.000 0.923 665 E CA -0.389 55.870 56.400 -0.235 0.000 0.796 665 E CB 1.784 31.427 29.700 -0.095 0.000 1.262 665 E HN 0.682 nan 8.360 nan 0.000 0.428 666 D N -1.195 118.929 120.400 -0.460 0.000 2.407 666 D HA 0.052 4.692 4.640 -0.000 0.000 0.208 666 D C -0.357 175.797 176.300 -0.244 0.000 1.083 666 D CA 0.167 53.884 54.000 -0.471 0.000 0.844 666 D CB 0.564 41.255 40.800 -0.182 0.000 0.967 666 D HN 0.121 nan 8.370 nan 0.000 0.506 667 T N 0.688 115.173 114.554 -0.116 0.000 2.971 667 T HA 0.366 4.716 4.350 -0.000 0.000 0.304 667 T C -1.150 173.658 174.700 0.181 0.000 1.038 667 T CA -0.656 61.523 62.100 0.131 0.000 1.007 667 T CB 2.025 70.840 68.868 -0.088 0.000 1.055 667 T HN 0.067 nan 8.240 nan 0.000 0.451 668 L N 4.159 125.502 121.223 0.199 0.000 2.272 668 L HA 0.527 4.867 4.340 -0.000 0.000 0.289 668 L C 0.230 176.967 176.870 -0.222 0.000 1.032 668 L CA -0.587 54.209 54.840 -0.074 0.000 0.810 668 L CB 1.031 42.922 42.059 -0.280 0.000 1.205 668 L HN 0.803 nan 8.230 nan 0.000 0.422 669 T N 3.470 117.853 114.554 -0.285 0.000 2.780 669 T HA 0.514 4.864 4.350 -0.000 0.000 0.294 669 T C -0.291 174.139 174.700 -0.450 0.000 0.949 669 T CA -0.585 61.291 62.100 -0.373 0.000 1.074 669 T CB 1.028 69.608 68.868 -0.480 0.000 0.910 669 T HN 0.427 nan 8.240 nan 0.000 0.501 670 L N 3.675 124.661 121.223 -0.394 0.000 2.406 670 L HA 0.454 4.794 4.340 -0.000 0.000 0.272 670 L C 0.140 176.887 176.870 -0.206 0.000 0.980 670 L CA -0.971 53.635 54.840 -0.389 0.000 0.831 670 L CB 1.629 43.468 42.059 -0.368 0.000 1.253 670 L HN 0.696 nan 8.230 nan 0.000 0.406 671 F N 3.824 123.606 119.950 -0.280 0.000 2.050 671 F HA 0.076 4.603 4.527 0.000 0.000 0.189 671 F C -0.971 174.746 175.800 -0.139 0.000 0.734 671 F CA -0.506 57.419 58.000 -0.126 0.000 1.132 671 F CB 0.079 39.065 39.000 -0.023 0.000 2.174 671 F HN 0.383 nan 8.300 nan 0.000 0.634 672 P HA 0.079 nan 4.420 nan 0.000 0.298 672 P C 0.601 177.928 177.300 0.045 0.000 1.310 672 P CA 0.267 63.379 63.100 0.021 0.000 0.991 672 P CB -0.105 31.627 31.700 0.054 0.000 1.512 673 F N -0.596 119.433 119.950 0.132 0.000 2.558 673 F HA 0.300 4.827 4.527 -0.000 0.000 0.298 673 F C 0.642 176.465 175.800 0.038 0.000 1.119 673 F CA -0.109 57.970 58.000 0.131 0.000 1.451 673 F CB -1.312 37.848 39.000 0.267 0.000 1.091 673 F HN -0.355 nan 8.300 nan 0.000 0.563 674 S N 1.833 117.142 115.700 -0.652 0.000 2.643 674 S HA 0.338 4.808 4.470 -0.000 0.000 0.329 674 S C 0.550 174.850 174.600 -0.501 0.000 1.193 674 S CA 0.146 57.627 58.200 -1.197 0.000 1.293 674 S CB -0.748 61.953 63.200 -0.831 0.000 1.205 674 S HN 0.615 nan 8.310 nan 0.000 0.550 675 G N 3.666 112.345 108.800 -0.202 0.000 2.377 675 G HA2 0.537 4.497 3.960 -0.000 0.000 0.316 675 G HA3 0.537 4.497 3.960 -0.000 0.000 0.316 675 G C -0.516 174.449 174.900 0.109 0.000 1.115 675 G CA -0.442 44.712 45.100 0.090 0.000 0.952 675 G HN 0.485 nan 8.290 nan 0.000 0.441 676 E N 1.024 121.246 120.200 0.037 0.000 2.383 676 E HA 0.496 4.846 4.350 -0.000 0.000 0.275 676 E C -1.015 175.642 176.600 0.095 0.000 0.918 676 E CA -0.645 55.798 56.400 0.071 0.000 0.764 676 E CB 2.426 32.094 29.700 -0.054 0.000 1.252 676 E HN 0.303 nan 8.360 nan 0.000 0.449 677 T N 0.829 115.473 114.554 0.150 0.000 2.934 677 T HA 0.370 4.720 4.350 -0.000 0.000 0.328 677 T C 0.281 174.986 174.700 0.008 0.000 1.068 677 T CA -0.582 61.612 62.100 0.155 0.000 1.018 677 T CB 0.556 69.566 68.868 0.236 0.000 1.009 677 T HN 0.332 nan 8.240 nan 0.000 0.471 678 V N 1.285 121.142 119.914 -0.094 0.000 3.234 678 V HA 0.861 4.981 4.120 -0.000 0.000 0.317 678 V C -0.622 175.345 176.094 -0.211 0.000 1.081 678 V CA -1.027 61.188 62.300 -0.143 0.000 1.037 678 V CB 1.809 33.437 31.823 -0.326 0.000 1.148 678 V HN 0.785 nan 8.190 nan 0.000 0.453 679 F N 1.494 121.246 119.950 -0.330 0.000 2.601 679 F HA 0.792 5.319 4.527 0.000 0.000 0.309 679 F C -0.742 174.927 175.800 -0.217 0.000 1.089 679 F CA -1.188 56.587 58.000 -0.374 0.000 0.940 679 F CB 2.233 40.961 39.000 -0.454 0.000 1.273 679 F HN 0.788 nan 8.300 nan 0.000 0.450 680 M N 4.769 124.063 119.600 -0.510 0.000 2.284 680 M HA 0.207 4.687 4.480 -0.000 0.000 0.281 680 M C -1.625 174.333 176.300 -0.570 0.000 1.083 680 M CA -0.422 54.562 55.300 -0.527 0.000 0.965 680 M CB 2.117 34.454 32.600 -0.440 0.000 1.717 680 M HN 0.512 nan 8.290 nan 0.000 0.479 681 S N 5.628 121.065 115.700 -0.439 0.000 2.409 681 S HA 0.390 4.860 4.470 -0.000 0.000 0.308 681 S C -0.158 174.371 174.600 -0.118 0.000 1.080 681 S CA -0.680 57.375 58.200 -0.241 0.000 1.081 681 S CB 0.147 63.258 63.200 -0.148 0.000 1.009 681 S HN 0.671 nan 8.310 nan 0.000 0.502 682 M N 4.960 124.473 119.600 -0.146 0.000 2.455 682 M HA 0.212 4.692 4.480 -0.000 0.000 0.331 682 M C -0.103 176.296 176.300 0.166 0.000 1.481 682 M CA 0.165 55.413 55.300 -0.088 0.000 1.362 682 M CB -0.589 31.922 32.600 -0.148 0.000 1.564 682 M HN 0.664 nan 8.290 nan 0.000 0.458 683 E N 0.249 120.647 120.200 0.329 0.000 3.293 683 E HA 0.237 4.587 4.350 -0.000 0.000 0.174 683 E C -0.634 176.057 176.600 0.152 0.000 0.958 683 E CA -0.284 56.252 56.400 0.226 0.000 1.352 683 E CB -0.174 29.678 29.700 0.254 0.000 1.066 683 E HN 0.281 nan 8.360 nan 0.000 0.448 684 N N 2.710 121.507 118.700 0.161 0.000 2.696 684 N HA 0.266 5.006 4.740 -0.000 0.000 0.246 684 N C -2.633 173.081 175.510 0.340 0.000 1.057 684 N CA -2.179 50.867 53.050 -0.006 0.000 0.867 684 N CB 1.337 39.416 38.487 -0.681 0.000 1.141 684 N HN -0.015 nan 8.380 nan 0.000 0.517 685 P HA 0.261 nan 4.420 nan 0.000 0.266 685 P C 0.186 177.541 177.300 0.092 0.000 1.215 685 P CA 0.408 63.616 63.100 0.180 0.000 0.763 685 P CB 0.568 32.306 31.700 0.064 0.000 0.806 686 G N 2.677 111.474 108.800 -0.005 0.000 2.368 686 G HA2 0.253 4.213 3.960 -0.000 0.000 0.302 686 G HA3 0.253 4.213 3.960 -0.000 0.000 0.302 686 G C -1.136 173.459 174.900 -0.509 0.000 1.329 686 G CA -0.785 44.103 45.100 -0.354 0.000 0.935 686 G HN 0.637 nan 8.290 nan 0.000 0.590 687 L N -1.831 119.080 121.223 -0.519 0.000 2.455 687 L HA 0.788 5.128 4.340 -0.000 0.000 0.272 687 L C -0.805 175.698 176.870 -0.611 0.000 1.174 687 L CA -0.412 54.212 54.840 -0.360 0.000 0.869 687 L CB 0.101 42.030 42.059 -0.217 0.000 1.130 687 L HN 0.523 nan 8.230 nan 0.000 0.474 688 W N 4.503 125.849 121.300 0.077 0.000 2.900 688 W HA 0.469 5.129 4.660 -0.000 0.000 0.336 688 W C -0.390 176.194 176.519 0.109 0.000 1.064 688 W CA -0.728 56.665 57.345 0.081 0.000 1.237 688 W CB 1.710 31.245 29.460 0.125 0.000 1.391 688 W HN 0.523 nan 8.180 nan 0.000 0.468 689 I N 6.381 127.146 120.570 0.325 0.000 2.268 689 I HA 0.074 4.244 4.170 -0.000 0.000 0.298 689 I C 0.344 176.656 176.117 0.325 0.000 1.185 689 I CA -0.433 61.031 61.300 0.273 0.000 1.548 689 I CB -0.427 37.719 38.000 0.243 0.000 1.492 689 I HN 0.328 nan 8.210 nan 0.000 0.711 690 L N 7.382 128.801 121.223 0.326 0.000 2.499 690 L HA 0.385 4.725 4.340 -0.000 0.000 0.273 690 L C 0.243 177.287 176.870 0.290 0.000 1.195 690 L CA 1.140 56.175 54.840 0.326 0.000 0.882 690 L CB 0.006 42.268 42.059 0.337 0.000 1.133 690 L HN 0.698 nan 8.230 nan 0.000 0.483 691 G N 4.794 113.812 108.800 0.364 0.000 2.899 691 G HA2 0.444 4.404 3.960 -0.000 0.000 0.137 691 G HA3 0.444 4.404 3.960 -0.000 0.000 0.137 691 G C -1.066 173.989 174.900 0.259 0.000 1.198 691 G CA 0.309 45.583 45.100 0.290 0.000 1.126 691 G HN 1.015 nan 8.290 nan 0.000 0.589 692 C N -2.314 117.033 119.300 0.078 0.000 2.888 692 C HA 0.723 5.183 4.460 -0.000 0.000 0.308 692 C C 1.141 175.984 174.990 -0.245 0.000 1.213 692 C CA -0.563 58.422 59.018 -0.055 0.000 1.461 692 C CB 0.860 28.536 27.740 -0.106 0.000 1.934 692 C HN 0.869 nan 8.230 nan 0.000 0.474 693 H N 1.251 120.150 119.070 -0.284 0.000 2.568 693 H HA 0.035 4.591 4.556 -0.000 0.000 0.281 693 H C 0.063 175.224 175.328 -0.277 0.000 1.028 693 H CA 1.143 56.977 56.048 -0.356 0.000 1.199 693 H CB 0.179 29.875 29.762 -0.110 0.000 1.352 693 H HN 0.610 nan 8.280 nan 0.000 0.605 694 N N 0.520 119.137 118.700 -0.139 0.000 2.426 694 N HA 0.014 4.754 4.740 -0.000 0.000 0.257 694 N C -0.432 174.861 175.510 -0.361 0.000 1.002 694 N CA -0.052 52.863 53.050 -0.225 0.000 0.942 694 N CB 1.641 40.025 38.487 -0.171 0.000 1.112 694 N HN -0.083 nan 8.380 nan 0.000 0.499 695 S N 1.035 116.514 115.700 -0.369 0.000 3.266 695 S HA 0.094 4.564 4.470 -0.000 0.000 0.209 695 S C 0.001 174.384 174.600 -0.361 0.000 1.409 695 S CA -0.566 57.436 58.200 -0.330 0.000 1.179 695 S CB -0.388 62.655 63.200 -0.261 0.000 1.218 695 S HN 0.613 nan 8.310 nan 0.000 0.514 696 D N -1.530 118.520 120.400 -0.582 0.000 2.497 696 D HA 0.145 4.785 4.640 -0.000 0.000 0.256 696 D C 0.421 176.321 176.300 -0.666 0.000 1.273 696 D CA -0.172 53.474 54.000 -0.591 0.000 0.812 696 D CB -0.179 40.259 40.800 -0.602 0.000 1.190 696 D HN 0.399 nan 8.370 nan 0.000 0.524 697 F N 0.987 120.796 119.950 -0.235 0.000 2.577 697 F HA 0.279 4.806 4.527 0.000 0.000 0.276 697 F C 1.904 177.528 175.800 -0.295 0.000 1.032 697 F CA -0.413 57.383 58.000 -0.340 0.000 1.297 697 F CB -0.403 38.425 39.000 -0.287 0.000 1.061 697 F HN -0.148 nan 8.300 nan 0.000 0.680 698 R N 1.608 122.064 120.500 -0.074 0.000 2.395 698 R HA -0.037 4.303 4.340 -0.000 0.000 0.203 698 R C 0.393 176.625 176.300 -0.113 0.000 1.076 698 R CA 1.351 57.391 56.100 -0.099 0.000 1.059 698 R CB -1.101 29.148 30.300 -0.086 0.000 0.860 698 R HN 0.417 nan 8.270 nan 0.000 0.476 699 N N 0.263 118.896 118.700 -0.112 0.000 2.382 699 N HA -0.018 4.722 4.740 -0.000 0.000 0.200 699 N C 0.947 176.471 175.510 0.024 0.000 1.122 699 N CA -0.109 52.940 53.050 -0.001 0.000 0.870 699 N CB -0.069 38.441 38.487 0.038 0.000 1.176 699 N HN 0.027 nan 8.380 nan 0.000 0.474 700 R N 1.153 121.570 120.500 -0.139 0.000 2.391 700 R HA 0.282 4.622 4.340 -0.000 0.000 0.225 700 R C 0.556 176.476 176.300 -0.633 0.000 1.079 700 R CA 0.617 56.577 56.100 -0.234 0.000 1.147 700 R CB -0.550 29.518 30.300 -0.387 0.000 1.103 700 R HN 0.480 nan 8.270 nan 0.000 0.499 701 G N 0.891 109.013 108.800 -1.130 0.000 2.715 701 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.221 701 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.221 701 G C 0.247 174.715 174.900 -0.719 0.000 1.204 701 G CA -0.052 43.981 45.100 -1.778 0.000 1.063 701 G HN 0.253 nan 8.290 nan 0.000 0.586 702 M N 0.467 119.802 119.600 -0.441 0.000 2.682 702 M HA -0.135 4.345 4.480 -0.000 0.000 0.196 702 M C 0.370 176.619 176.300 -0.086 0.000 0.542 702 M CA 2.693 57.891 55.300 -0.170 0.000 0.593 702 M CB -1.848 30.723 32.600 -0.047 0.000 2.183 702 M HN 2.315 nan 8.290 nan 0.000 0.663 703 T N -1.969 112.507 114.554 -0.132 0.000 2.909 703 T HA 0.956 5.306 4.350 -0.000 0.000 0.299 703 T C -0.241 174.449 174.700 -0.017 0.000 1.073 703 T CA -0.447 61.640 62.100 -0.021 0.000 0.999 703 T CB 2.039 70.919 68.868 0.020 0.000 1.098 703 T HN 0.865 nan 8.240 nan 0.000 0.477 704 A N 1.794 124.629 122.820 0.026 0.000 2.443 704 A HA 0.964 5.284 4.320 -0.000 0.000 0.278 704 A C -1.224 176.416 177.584 0.093 0.000 1.252 704 A CA -1.091 50.970 52.037 0.039 0.000 0.816 704 A CB 1.156 20.160 19.000 0.007 0.000 1.369 704 A HN 0.892 nan 8.150 nan 0.000 0.446 705 L N -0.585 120.694 121.223 0.094 0.000 2.301 705 L HA 0.761 5.101 4.340 -0.000 0.000 0.264 705 L C -1.265 175.696 176.870 0.151 0.000 1.016 705 L CA -0.955 53.961 54.840 0.127 0.000 0.821 705 L CB 2.062 44.175 42.059 0.089 0.000 1.346 705 L HN 0.788 nan 8.230 nan 0.000 0.429 706 L N -0.004 121.343 121.223 0.207 0.000 2.422 706 L HA 0.690 5.030 4.340 -0.000 0.000 0.264 706 L C -1.242 175.764 176.870 0.225 0.000 0.984 706 L CA -0.571 54.404 54.840 0.224 0.000 0.819 706 L CB 1.889 44.115 42.059 0.279 0.000 1.330 706 L HN 0.471 nan 8.230 nan 0.000 0.410 707 K N 1.921 122.432 120.400 0.185 0.000 2.259 707 K HA 0.927 5.247 4.320 -0.000 0.000 0.249 707 K C -1.405 175.303 176.600 0.180 0.000 0.942 707 K CA -0.964 55.410 56.287 0.146 0.000 0.816 707 K CB 2.608 35.158 32.500 0.084 0.000 1.155 707 K HN 0.519 nan 8.250 nan 0.000 0.428 708 V N -0.058 119.956 119.914 0.166 0.000 2.777 708 V HA 0.635 4.755 4.120 -0.000 0.000 0.306 708 V C -1.094 175.060 176.094 0.101 0.000 1.112 708 V CA -0.755 61.650 62.300 0.175 0.000 0.917 708 V CB 1.304 33.310 31.823 0.305 0.000 1.018 708 V HN 1.083 nan 8.190 nan 0.000 0.426 709 S N 1.373 117.114 115.700 0.067 0.000 2.565 709 S HA 0.588 5.058 4.470 -0.000 0.000 0.274 709 S C -0.552 174.055 174.600 0.012 0.000 1.144 709 S CA -0.811 57.405 58.200 0.028 0.000 0.849 709 S CB 1.355 64.567 63.200 0.021 0.000 1.103 709 S HN 0.779 nan 8.310 nan 0.000 0.455 710 S N 0.672 116.363 115.700 -0.014 0.000 2.550 710 S HA 0.254 4.724 4.470 -0.000 0.000 0.285 710 S C 0.492 175.098 174.600 0.009 0.000 1.326 710 S CA -0.202 57.986 58.200 -0.020 0.000 1.037 710 S CB -0.070 63.113 63.200 -0.029 0.000 0.838 710 S HN 0.833 nan 8.310 nan 0.000 0.519 711 c N 0.230 118.841 118.600 0.019 0.000 2.920 711 c HA 0.528 5.098 4.570 -0.000 0.000 0.114 711 c C 1.471 175.579 174.090 0.030 0.000 2.675 711 c CA -0.324 56.023 56.329 0.030 0.000 1.955 711 c CB 0.515 43.049 42.510 0.039 0.000 3.024 711 c HN 1.023 nan 8.230 nan 0.000 0.366 712 D N -1.989 118.432 120.400 0.034 0.000 2.348 712 D HA 0.127 4.767 4.640 -0.000 0.000 0.115 712 D C -0.669 175.651 176.300 0.033 0.000 1.491 712 D CA 0.238 54.258 54.000 0.032 0.000 1.321 712 D CB 0.286 41.102 40.800 0.027 0.000 2.433 712 D HN 0.427 nan 8.370 nan 0.000 0.244 713 K N 0.000 120.419 120.400 0.032 0.000 2.780 713 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 713 K CA 0.000 56.305 56.287 0.030 0.000 0.838 713 K CB 0.000 32.519 32.500 0.031 0.000 1.064 713 K HN 0.000 nan 8.250 nan 0.000 0.543