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 2gdv_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKNKVQLITY ADRLGDGTIK SMTDILRTRF DGVYDGVHIL PFFTPFDGAD DATA SEQUENCE AGFDPIDHTK VDERLGSWDD VAELSKTHNI MVDAIVNHMS WESKQFQDVL DATA SEQUENCE AKGEESEYYP MFLTMSSVFP NGATEEDLAG IYRPRPGLPF THYKFAGKTR DATA SEQUENCE LVWVSFTPQQ VDIDTDSDKG WEYLMSIFDQ MAASHVSYIR LDAVGYGAKE DATA SEQUENCE AGTSCFMTPK TFKLISRLRE EGVKRGLEIL IEVHSYYKKQ VEIASKVDRV DATA SEQUENCE YDFALPPLLL HALSTGHVEP VAHWTDIRPN NAVTVLDTHD GIGVIDIGSD DATA SEQUENCE QLDRSLKGLV PDEDVDNLVN TIHANTHGES QAATGAAASN LDLYQVNSTY DATA SEQUENCE YSALGCNDQH YIAARAVQFF LPGVPQVYYV GALAGKNDME LLRKTNNGRD DATA SEQUENCE INRHYYSTAE IDENLKRPVV KALNALAKFR NELDAFDGTF SYTTDDDTSI DATA SEQUENCE SFTWRGETSQ ATLTFEPKRG LGVDNTTPVA MLEWEDSAGD HRSDDLIANP DATA SEQUENCE PVVA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.225 176.300 -0.126 0.000 1.140 1 M CA 0.000 55.183 55.300 -0.194 0.000 0.988 1 M CB 0.000 32.290 32.600 -0.517 0.000 1.302 2 K N 2.282 122.666 120.400 -0.025 0.000 2.451 2 K HA 0.048 4.367 4.320 -0.002 0.000 0.280 2 K C 0.115 176.633 176.600 -0.137 0.000 1.020 2 K CA 0.048 56.304 56.287 -0.052 0.000 1.008 2 K CB 0.256 32.757 32.500 0.001 0.000 0.917 2 K HN 0.444 nan 8.250 nan 0.000 0.478 3 N N 3.777 122.382 118.700 -0.159 0.000 3.210 3 N HA -0.029 4.710 4.740 -0.002 0.000 0.314 3 N C -1.172 174.178 175.510 -0.267 0.000 1.291 3 N CA 0.311 53.227 53.050 -0.224 0.000 1.202 3 N CB 0.074 38.429 38.487 -0.221 0.000 1.475 3 N HN 0.285 nan 8.380 nan 0.000 0.554 4 K N -0.252 120.003 120.400 -0.242 0.000 2.385 4 K HA 0.367 4.686 4.320 -0.002 0.000 0.248 4 K C -0.566 175.880 176.600 -0.257 0.000 0.955 4 K CA -0.953 55.181 56.287 -0.255 0.000 0.816 4 K CB 1.738 34.138 32.500 -0.166 0.000 1.250 4 K HN -0.184 nan 8.250 nan 0.000 0.434 5 V N 2.419 122.150 119.914 -0.304 0.000 2.655 5 V HA 0.026 4.145 4.120 -0.002 0.000 0.300 5 V C 0.448 176.550 176.094 0.014 0.000 1.044 5 V CA -0.027 62.129 62.300 -0.241 0.000 1.095 5 V CB 0.119 31.740 31.823 -0.337 0.000 0.952 5 V HN 0.569 nan 8.190 nan 0.000 0.485 6 Q N 2.648 122.457 119.800 0.015 0.000 2.297 6 Q HA 0.689 5.028 4.340 -0.002 0.000 0.268 6 Q C -1.095 174.824 176.000 -0.135 0.000 1.045 6 Q CA -1.021 54.799 55.803 0.028 0.000 0.861 6 Q CB 2.648 31.387 28.738 0.002 0.000 1.344 6 Q HN 0.590 nan 8.270 nan 0.000 0.452 7 L N 1.674 122.734 121.223 -0.272 0.000 2.317 7 L HA 0.523 4.862 4.340 -0.002 0.000 0.281 7 L C -1.408 175.335 176.870 -0.212 0.000 1.024 7 L CA -0.217 54.293 54.840 -0.551 0.000 0.810 7 L CB 1.210 42.815 42.059 -0.755 0.000 1.240 7 L HN 0.530 nan 8.230 nan 0.000 0.427 8 I N 4.374 124.874 120.570 -0.116 0.000 2.339 8 I HA 0.544 4.713 4.170 -0.002 0.000 0.290 8 I C 0.007 176.081 176.117 -0.072 0.000 0.994 8 I CA -0.177 61.130 61.300 0.012 0.000 1.191 8 I CB 1.638 39.806 38.000 0.278 0.000 1.343 8 I HN 0.625 nan 8.210 nan 0.000 0.458 9 T N 4.335 118.723 114.554 -0.277 0.000 2.840 9 T HA 0.479 4.828 4.350 -0.002 0.000 0.317 9 T C -1.350 173.011 174.700 -0.566 0.000 1.401 9 T CA -0.436 61.385 62.100 -0.465 0.000 1.028 9 T CB 0.889 69.464 68.868 -0.488 0.000 1.317 9 T HN 0.228 nan 8.240 nan 0.000 0.495 10 Y N 1.549 121.510 120.300 -0.565 0.000 2.299 10 Y HA 0.544 5.093 4.550 -0.002 0.000 0.326 10 Y C 1.505 177.136 175.900 -0.448 0.000 1.164 10 Y CA -0.015 57.836 58.100 -0.415 0.000 1.234 10 Y CB 1.133 39.374 38.460 -0.366 0.000 1.219 10 Y HN 0.824 nan 8.280 nan 0.000 0.497 11 A N 1.355 124.040 122.820 -0.225 0.000 1.972 11 A HA -0.175 4.144 4.320 -0.002 0.000 0.219 11 A C 1.708 179.130 177.584 -0.271 0.000 1.169 11 A CA 1.881 53.739 52.037 -0.299 0.000 0.635 11 A CB -0.467 18.312 19.000 -0.367 0.000 0.810 11 A HN 0.876 nan 8.150 nan 0.000 0.446 12 D N -1.136 119.107 120.400 -0.261 0.000 2.346 12 D HA -0.041 4.598 4.640 -0.002 0.000 0.206 12 D C 1.451 177.697 176.300 -0.091 0.000 1.001 12 D CA 0.245 54.123 54.000 -0.202 0.000 0.871 12 D CB -0.368 40.268 40.800 -0.274 0.000 0.943 12 D HN 0.470 nan 8.370 nan 0.000 0.518 13 R N -0.219 120.160 120.500 -0.201 0.000 2.359 13 R HA 0.279 4.619 4.340 -0.002 0.000 0.231 13 R C -0.077 176.160 176.300 -0.105 0.000 0.913 13 R CA -0.213 55.756 56.100 -0.218 0.000 1.075 13 R CB 0.569 30.605 30.300 -0.439 0.000 1.087 13 R HN 0.052 nan 8.270 nan 0.000 0.515 14 L N 0.404 121.538 121.223 -0.147 0.000 2.454 14 L HA 0.478 4.817 4.340 -0.002 0.000 0.258 14 L C -0.122 176.739 176.870 -0.016 0.000 1.025 14 L CA 0.242 55.054 54.840 -0.046 0.000 0.901 14 L CB 1.392 43.339 42.059 -0.187 0.000 1.210 14 L HN 0.294 nan 8.230 nan 0.000 0.457 15 G N 2.725 111.558 108.800 0.054 0.000 2.337 15 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.197 15 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.197 15 G C -0.063 174.851 174.900 0.024 0.000 1.238 15 G CA -0.035 45.084 45.100 0.032 0.000 1.119 15 G HN 0.324 nan 8.290 nan 0.000 0.514 16 D N 0.960 121.358 120.400 -0.004 0.000 2.269 16 D HA 0.295 4.934 4.640 -0.002 0.000 0.208 16 D C 1.952 178.239 176.300 -0.022 0.000 0.963 16 D CA 2.543 56.538 54.000 -0.009 0.000 0.864 16 D CB 0.046 40.835 40.800 -0.019 0.000 0.936 16 D HN 1.871 nan 8.370 nan 0.000 0.505 17 G N -0.097 108.674 108.800 -0.049 0.000 2.273 17 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.162 17 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.162 17 G C 0.429 175.234 174.900 -0.158 0.000 1.006 17 G CA 0.235 45.288 45.100 -0.077 0.000 0.704 17 G HN 0.454 nan 8.290 nan 0.000 0.487 18 T N -1.848 112.614 114.554 -0.155 0.000 2.907 18 T HA 0.726 5.075 4.350 -0.002 0.000 0.290 18 T C 1.463 176.034 174.700 -0.214 0.000 1.066 18 T CA -0.292 61.693 62.100 -0.192 0.000 1.012 18 T CB 1.805 70.590 68.868 -0.140 0.000 1.184 18 T HN 0.073 nan 8.240 nan 0.000 0.522 19 I N 0.419 120.838 120.570 -0.251 0.000 2.315 19 I HA -0.093 4.076 4.170 -0.002 0.000 0.248 19 I C 2.748 178.740 176.117 -0.207 0.000 1.117 19 I CA 1.152 62.281 61.300 -0.285 0.000 1.404 19 I CB -0.320 37.464 38.000 -0.360 0.000 1.071 19 I HN 0.708 nan 8.210 nan 0.000 0.419 20 K N 0.166 120.471 120.400 -0.158 0.000 2.057 20 K HA -0.178 4.141 4.320 -0.002 0.000 0.207 20 K C 2.402 178.944 176.600 -0.097 0.000 1.049 20 K CA 1.690 57.910 56.287 -0.112 0.000 0.931 20 K CB -0.175 32.274 32.500 -0.085 0.000 0.714 20 K HN 0.150 nan 8.250 nan 0.000 0.440 21 S N 0.832 116.473 115.700 -0.098 0.000 2.387 21 S HA -0.090 4.379 4.470 -0.002 0.000 0.226 21 S C 1.905 176.458 174.600 -0.079 0.000 1.026 21 S CA 0.816 58.972 58.200 -0.074 0.000 0.972 21 S CB -0.065 63.096 63.200 -0.064 0.000 0.814 21 S HN 0.274 nan 8.310 nan 0.000 0.477 22 M N 0.833 120.360 119.600 -0.121 0.000 2.117 22 M HA -0.111 4.368 4.480 -0.002 0.000 0.262 22 M C 1.919 178.140 176.300 -0.131 0.000 1.065 22 M CA 1.825 57.042 55.300 -0.139 0.000 1.114 22 M CB -0.913 31.560 32.600 -0.211 0.000 1.361 22 M HN 0.307 nan 8.290 nan 0.000 0.408 23 T N 0.382 114.849 114.554 -0.146 0.000 2.746 23 T HA -0.187 4.162 4.350 -0.002 0.000 0.267 23 T C 1.264 175.915 174.700 -0.083 0.000 1.039 23 T CA 1.942 63.955 62.100 -0.144 0.000 1.142 23 T CB -0.486 68.304 68.868 -0.130 0.000 0.866 23 T HN 0.549 nan 8.240 nan 0.000 0.444 24 D N 0.706 121.073 120.400 -0.055 0.000 2.117 24 D HA -0.089 4.550 4.640 -0.002 0.000 0.197 24 D C 1.993 178.295 176.300 0.003 0.000 0.987 24 D CA 0.751 54.737 54.000 -0.023 0.000 0.829 24 D CB -0.173 40.612 40.800 -0.025 0.000 0.961 24 D HN 0.148 nan 8.370 nan 0.000 0.460 25 I N 0.562 121.141 120.570 0.016 0.000 2.226 25 I HA -0.214 3.955 4.170 -0.002 0.000 0.245 25 I C 2.545 178.772 176.117 0.184 0.000 1.100 25 I CA 0.865 62.214 61.300 0.082 0.000 1.374 25 I CB -1.109 36.958 38.000 0.111 0.000 1.057 25 I HN 0.258 nan 8.210 nan 0.000 0.413 26 L N 0.205 121.507 121.223 0.131 0.000 1.989 26 L HA -0.236 4.103 4.340 -0.002 0.000 0.211 26 L C 2.915 179.898 176.870 0.188 0.000 1.071 26 L CA 1.569 56.503 54.840 0.157 0.000 0.749 26 L CB -0.320 41.631 42.059 -0.180 0.000 0.890 26 L HN 0.200 nan 8.230 nan 0.000 0.431 27 R N -1.031 119.529 120.500 0.101 0.000 2.073 27 R HA -0.124 4.215 4.340 -0.002 0.000 0.229 27 R C 2.247 178.592 176.300 0.076 0.000 1.120 27 R CA 1.908 58.088 56.100 0.132 0.000 0.967 27 R CB -0.444 29.910 30.300 0.090 0.000 0.862 27 R HN 0.519 nan 8.270 nan 0.000 0.436 28 T N -1.953 112.622 114.554 0.035 0.000 3.009 28 T HA 0.052 4.401 4.350 -0.002 0.000 0.258 28 T C 1.800 176.456 174.700 -0.074 0.000 1.063 28 T CA 0.465 62.556 62.100 -0.014 0.000 1.139 28 T CB 0.112 68.967 68.868 -0.022 0.000 0.890 28 T HN 0.077 nan 8.240 nan 0.000 0.471 29 R N -0.764 119.658 120.500 -0.130 0.000 2.335 29 R HA 0.429 4.768 4.340 -0.002 0.000 0.210 29 R C -0.031 175.878 176.300 -0.652 0.000 0.892 29 R CA 0.048 55.908 56.100 -0.399 0.000 1.048 29 R CB 0.384 30.357 30.300 -0.545 0.000 1.067 29 R HN 0.356 nan 8.270 nan 0.000 0.524 30 F N -0.067 119.902 119.950 0.031 0.000 2.835 30 F HA 0.235 4.761 4.527 -0.002 0.000 0.342 30 F C -0.213 175.593 175.800 0.010 0.000 1.202 30 F CA -1.442 56.570 58.000 0.020 0.000 1.240 30 F CB 0.390 39.474 39.000 0.141 0.000 1.005 30 F HN -0.183 nan 8.300 nan 0.000 0.507 31 D N 0.355 120.817 120.400 0.104 0.000 2.401 31 D HA 0.388 5.027 4.640 -0.002 0.000 0.254 31 D C 1.332 177.639 176.300 0.010 0.000 1.192 31 D CA 1.858 55.898 54.000 0.066 0.000 0.885 31 D CB 0.790 41.605 40.800 0.025 0.000 1.147 31 D HN 0.506 nan 8.370 nan 0.000 0.478 32 G N 1.960 110.753 108.800 -0.012 0.000 2.253 32 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.251 32 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.251 32 G C 1.084 175.923 174.900 -0.101 0.000 0.998 32 G CA 0.361 45.426 45.100 -0.058 0.000 0.621 32 G HN 0.495 nan 8.290 nan 0.000 0.524 33 V N -0.753 119.091 119.914 -0.117 0.000 2.341 33 V HA 0.271 4.390 4.120 -0.002 0.000 0.240 33 V C 0.915 176.724 176.094 -0.475 0.000 1.035 33 V CA 1.467 63.569 62.300 -0.331 0.000 1.033 33 V CB -0.273 31.337 31.823 -0.355 0.000 0.678 33 V HN 0.302 nan 8.190 nan 0.000 0.464 34 Y N 0.769 121.111 120.300 0.070 0.000 2.388 34 Y HA 0.457 5.006 4.550 -0.002 0.000 0.328 34 Y C 0.402 176.366 175.900 0.106 0.000 0.963 34 Y CA -1.833 56.282 58.100 0.026 0.000 1.240 34 Y CB 0.700 39.137 38.460 -0.038 0.000 1.118 34 Y HN 0.135 nan 8.280 nan 0.000 0.484 35 D N 1.626 122.109 120.400 0.138 0.000 2.339 35 D HA 0.188 4.827 4.640 -0.002 0.000 0.217 35 D C 0.957 177.312 176.300 0.092 0.000 1.050 35 D CA 0.506 54.509 54.000 0.005 0.000 0.856 35 D CB 0.831 41.580 40.800 -0.085 0.000 0.922 35 D HN 0.697 nan 8.370 nan 0.000 0.518 36 G N -0.508 108.425 108.800 0.221 0.000 2.672 36 G HA2 0.546 4.505 3.960 -0.002 0.000 0.292 36 G HA3 0.546 4.505 3.960 -0.002 0.000 0.292 36 G C -1.740 173.269 174.900 0.183 0.000 1.375 36 G CA -0.567 44.665 45.100 0.220 0.000 0.890 36 G HN -0.007 nan 8.290 nan 0.000 0.476 37 V N 0.129 120.127 119.914 0.141 0.000 2.851 37 V HA 0.584 4.703 4.120 -0.002 0.000 0.307 37 V C -1.324 174.844 176.094 0.124 0.000 1.129 37 V CA -0.874 61.457 62.300 0.052 0.000 0.932 37 V CB 1.938 33.717 31.823 -0.073 0.000 1.024 37 V HN 0.988 nan 8.190 nan 0.000 0.426 38 H N 6.927 125.993 119.070 -0.008 0.000 2.641 38 H HA 0.529 5.084 4.556 -0.002 0.000 0.295 38 H C -0.773 174.532 175.328 -0.039 0.000 1.070 38 H CA -0.823 55.242 56.048 0.029 0.000 1.257 38 H CB 1.032 30.832 29.762 0.064 0.000 1.393 38 H HN 0.626 nan 8.280 nan 0.000 0.464 39 I N 7.018 127.592 120.570 0.006 0.000 2.312 39 I HA 0.070 4.239 4.170 -0.002 0.000 0.291 39 I C 0.223 176.228 176.117 -0.187 0.000 1.031 39 I CA -0.472 60.728 61.300 -0.167 0.000 1.293 39 I CB 1.073 38.957 38.000 -0.194 0.000 1.403 39 I HN 0.431 nan 8.210 nan 0.000 0.484 40 L N 7.967 128.905 121.223 -0.475 0.000 2.483 40 L HA 0.156 4.495 4.340 -0.002 0.000 0.275 40 L C -1.948 174.715 176.870 -0.345 0.000 1.220 40 L CA -1.434 53.086 54.840 -0.534 0.000 0.833 40 L CB -0.256 41.292 42.059 -0.852 0.000 1.102 40 L HN 0.330 nan 8.230 nan 0.000 0.490 41 P HA -0.183 nan 4.420 nan 0.000 0.252 41 P C -0.431 176.364 177.300 -0.842 0.000 1.136 41 P CA 0.958 63.437 63.100 -1.034 0.000 0.778 41 P CB -0.152 30.966 31.700 -0.970 0.000 0.722 42 F N 1.512 120.680 119.950 -1.303 0.000 2.735 42 F HA 0.428 4.954 4.527 -0.002 0.000 0.304 42 F C 0.036 175.447 175.800 -0.649 0.000 1.119 42 F CA -1.038 56.501 58.000 -0.768 0.000 1.280 42 F CB -0.624 38.014 39.000 -0.605 0.000 0.994 42 F HN -0.018 nan 8.300 nan 0.000 0.520 43 F N 0.419 120.155 119.950 -0.357 0.000 2.291 43 F HA 0.467 4.993 4.527 -0.001 0.000 0.305 43 F C 0.985 176.748 175.800 -0.062 0.000 1.171 43 F CA -1.287 56.554 58.000 -0.265 0.000 1.090 43 F CB 0.087 38.883 39.000 -0.341 0.000 1.436 43 F HN -0.295 nan 8.300 nan 0.000 0.509 44 T N 3.325 117.985 114.554 0.178 0.000 2.723 44 T HA 0.271 4.620 4.350 -0.002 0.000 0.297 44 T C -2.461 172.293 174.700 0.091 0.000 0.925 44 T CA -1.047 61.125 62.100 0.120 0.000 1.030 44 T CB 0.407 69.339 68.868 0.105 0.000 0.905 44 T HN 0.221 nan 8.240 nan 0.000 0.502 45 P HA 0.394 nan 4.420 nan 0.000 0.287 45 P C 0.103 177.414 177.300 0.019 0.000 1.290 45 P CA -1.037 62.075 63.100 0.018 0.000 0.889 45 P CB 1.174 32.830 31.700 -0.074 0.000 1.190 46 F N -0.458 119.467 119.950 -0.042 0.000 2.776 46 F HA 0.265 4.791 4.527 -0.002 0.000 0.300 46 F C 0.451 176.239 175.800 -0.021 0.000 1.116 46 F CA 0.015 57.975 58.000 -0.066 0.000 1.375 46 F CB -0.538 38.413 39.000 -0.081 0.000 1.109 46 F HN 0.039 nan 8.300 nan 0.000 0.585 47 D N -0.048 119.945 120.400 -0.678 0.000 2.696 47 D HA 0.276 4.915 4.640 -0.002 0.000 0.269 47 D C 1.052 177.218 176.300 -0.225 0.000 1.319 47 D CA -0.137 53.559 54.000 -0.507 0.000 0.826 47 D CB -0.217 40.087 40.800 -0.828 0.000 1.086 47 D HN 0.241 nan 8.370 nan 0.000 0.481 48 G N 0.531 109.265 108.800 -0.110 0.000 2.935 48 G HA2 0.321 4.280 3.960 -0.002 0.000 0.157 48 G HA3 0.321 4.280 3.960 -0.002 0.000 0.157 48 G C 1.136 176.063 174.900 0.045 0.000 1.712 48 G CA 0.329 45.421 45.100 -0.013 0.000 1.071 48 G HN 0.257 nan 8.290 nan 0.000 0.539 49 A N -1.387 121.496 122.820 0.105 0.000 2.016 49 A HA 0.209 4.528 4.320 -0.002 0.000 0.217 49 A C 1.276 178.932 177.584 0.121 0.000 1.162 49 A CA 1.859 53.968 52.037 0.119 0.000 0.662 49 A CB 0.045 19.140 19.000 0.158 0.000 0.812 49 A HN 0.386 nan 8.150 nan 0.000 0.450 50 D N -1.628 118.864 120.400 0.153 0.000 2.945 50 D HA 0.431 5.070 4.640 -0.002 0.000 0.369 50 D C 0.167 176.637 176.300 0.283 0.000 1.294 50 D CA 0.315 54.436 54.000 0.202 0.000 0.778 50 D CB -0.206 40.718 40.800 0.206 0.000 1.188 50 D HN 0.550 nan 8.370 nan 0.000 0.479 51 A N 0.408 123.344 122.820 0.194 0.000 2.364 51 A HA 0.078 4.397 4.320 -0.002 0.000 0.288 51 A C 1.717 179.430 177.584 0.215 0.000 1.433 51 A CA 1.817 53.969 52.037 0.192 0.000 0.757 51 A CB -1.816 17.314 19.000 0.216 0.000 1.098 51 A HN 1.372 nan 8.150 nan 0.000 0.380 52 G N -2.412 106.449 108.800 0.102 0.000 2.258 52 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.233 52 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.233 52 G C 0.500 175.329 174.900 -0.119 0.000 1.006 52 G CA 0.638 45.703 45.100 -0.058 0.000 0.620 52 G HN 1.193 nan 8.290 nan 0.000 0.511 53 F N 2.687 122.725 119.950 0.147 0.000 2.816 53 F HA 0.253 4.779 4.527 -0.002 0.000 0.302 53 F C 1.047 176.993 175.800 0.244 0.000 1.178 53 F CA 0.800 58.912 58.000 0.187 0.000 1.421 53 F CB 0.467 39.573 39.000 0.177 0.000 1.114 53 F HN 0.287 nan 8.300 nan 0.000 0.573 54 D N -0.183 120.398 120.400 0.302 0.000 2.607 54 D HA 0.160 4.799 4.640 -0.002 0.000 0.318 54 D C -3.124 173.292 176.300 0.193 0.000 1.212 54 D CA -1.919 52.247 54.000 0.276 0.000 0.861 54 D CB 0.276 41.216 40.800 0.234 0.000 1.064 54 D HN 0.061 nan 8.370 nan 0.000 0.500 55 P HA 0.227 nan 4.420 nan 0.000 0.276 55 P C 0.980 178.369 177.300 0.147 0.000 1.230 55 P CA -0.508 62.685 63.100 0.155 0.000 0.776 55 P CB 2.137 33.916 31.700 0.131 0.000 0.888 56 I N 0.943 121.572 120.570 0.098 0.000 2.400 56 I HA -0.000 4.169 4.170 -0.002 0.000 0.248 56 I C 0.798 176.969 176.117 0.091 0.000 1.109 56 I CA 1.493 62.823 61.300 0.051 0.000 1.425 56 I CB 0.043 38.044 38.000 0.001 0.000 1.094 56 I HN 0.322 nan 8.210 nan 0.000 0.425 57 D N -1.031 119.449 120.400 0.132 0.000 2.402 57 D HA 0.069 4.708 4.640 -0.002 0.000 0.252 57 D C 0.690 177.117 176.300 0.211 0.000 1.294 57 D CA -0.257 53.846 54.000 0.171 0.000 0.948 57 D CB 0.711 41.590 40.800 0.132 0.000 1.202 57 D HN 0.040 nan 8.370 nan 0.000 0.561 58 H N 2.273 121.398 119.070 0.092 0.000 2.457 58 H HA -0.081 4.474 4.556 -0.001 0.000 0.294 58 H C 1.423 176.598 175.328 -0.254 0.000 1.064 58 H CA 1.971 57.915 56.048 -0.174 0.000 1.330 58 H CB 0.469 30.090 29.762 -0.235 0.000 1.395 58 H HN 0.446 nan 8.280 nan 0.000 0.541 59 T N -2.546 112.101 114.554 0.155 0.000 3.100 59 T HA 0.071 4.420 4.350 -0.002 0.000 0.253 59 T C 0.884 175.890 174.700 0.509 0.000 1.118 59 T CA -0.196 62.035 62.100 0.219 0.000 1.058 59 T CB 0.373 69.279 68.868 0.062 0.000 0.953 59 T HN 0.091 nan 8.240 nan 0.000 0.515 60 K N 1.617 122.247 120.400 0.383 0.000 2.358 60 K HA 0.534 4.853 4.320 -0.002 0.000 0.260 60 K C -0.882 175.816 176.600 0.164 0.000 0.956 60 K CA -0.761 55.722 56.287 0.327 0.000 0.834 60 K CB 1.846 34.469 32.500 0.205 0.000 1.102 60 K HN -0.023 nan 8.250 nan 0.000 0.431 61 V N 3.417 123.270 119.914 -0.103 0.000 2.740 61 V HA -0.057 4.062 4.120 -0.002 0.000 0.303 61 V C 0.548 176.621 176.094 -0.036 0.000 1.054 61 V CA -0.150 62.028 62.300 -0.203 0.000 1.106 61 V CB 0.998 32.552 31.823 -0.448 0.000 0.957 61 V HN 0.857 nan 8.190 nan 0.000 0.486 62 D N 3.740 124.150 120.400 0.016 0.000 2.401 62 D HA -0.021 4.618 4.640 -0.002 0.000 0.254 62 D C 1.402 177.718 176.300 0.028 0.000 1.192 62 D CA 0.016 54.066 54.000 0.082 0.000 0.885 62 D CB 0.965 41.906 40.800 0.235 0.000 1.147 62 D HN 0.838 nan 8.370 nan 0.000 0.478 63 E N 3.586 123.810 120.200 0.039 0.000 2.273 63 E HA -0.242 4.107 4.350 -0.002 0.000 0.198 63 E C 1.233 177.839 176.600 0.009 0.000 1.002 63 E CA 0.889 57.299 56.400 0.017 0.000 0.828 63 E CB -0.040 29.678 29.700 0.030 0.000 0.747 63 E HN 0.443 nan 8.360 nan 0.000 0.491 64 R N 0.185 120.712 120.500 0.045 0.000 2.193 64 R HA 0.108 4.447 4.340 -0.002 0.000 0.213 64 R C 2.159 178.410 176.300 -0.082 0.000 1.055 64 R CA 0.725 56.845 56.100 0.034 0.000 0.995 64 R CB 0.001 30.405 30.300 0.173 0.000 0.893 64 R HN 0.271 nan 8.270 nan 0.000 0.459 65 L N -1.427 119.706 121.223 -0.151 0.000 2.357 65 L HA 0.271 4.610 4.340 -0.002 0.000 0.211 65 L C 1.188 177.939 176.870 -0.198 0.000 1.075 65 L CA 0.479 55.163 54.840 -0.259 0.000 0.830 65 L CB 0.241 42.082 42.059 -0.363 0.000 0.996 65 L HN 0.346 nan 8.230 nan 0.000 0.467 66 G N -0.526 108.186 108.800 -0.147 0.000 2.439 66 G HA2 0.137 4.097 3.960 -0.002 0.000 0.186 66 G HA3 0.137 4.097 3.960 -0.002 0.000 0.186 66 G C -1.259 173.570 174.900 -0.118 0.000 1.260 66 G CA 0.070 45.092 45.100 -0.131 0.000 1.020 66 G HN 0.176 nan 8.290 nan 0.000 0.470 67 S N -1.901 113.728 115.700 -0.118 0.000 2.732 67 S HA 0.558 5.027 4.470 -0.002 0.000 0.293 67 S C -0.014 174.541 174.600 -0.075 0.000 1.159 67 S CA -0.228 57.922 58.200 -0.085 0.000 0.847 67 S CB 1.523 64.733 63.200 0.017 0.000 1.169 67 S HN 0.789 nan 8.310 nan 0.000 0.501 68 W N 0.627 121.982 121.300 0.092 0.000 2.595 68 W HA 0.085 4.744 4.660 -0.001 0.000 0.257 68 W C 1.131 177.688 176.519 0.063 0.000 1.267 68 W CA 0.347 57.755 57.345 0.105 0.000 1.300 68 W CB -0.084 29.440 29.460 0.106 0.000 1.120 68 W HN 0.684 nan 8.180 nan 0.000 0.618 69 D N 0.079 120.617 120.400 0.230 0.000 2.183 69 D HA -0.153 4.486 4.640 -0.002 0.000 0.203 69 D C 1.501 177.849 176.300 0.080 0.000 0.969 69 D CA 1.277 55.362 54.000 0.141 0.000 0.842 69 D CB -0.355 40.501 40.800 0.093 0.000 0.957 69 D HN 0.130 nan 8.370 nan 0.000 0.484 70 D N -0.139 120.278 120.400 0.028 0.000 2.183 70 D HA -0.068 4.571 4.640 -0.002 0.000 0.203 70 D C 2.211 178.481 176.300 -0.050 0.000 0.969 70 D CA 0.306 54.281 54.000 -0.042 0.000 0.842 70 D CB 0.104 40.836 40.800 -0.113 0.000 0.957 70 D HN 0.092 nan 8.370 nan 0.000 0.484 71 V N 1.378 121.294 119.914 0.003 0.000 2.323 71 V HA -0.148 3.971 4.120 -0.002 0.000 0.244 71 V C 2.543 178.701 176.094 0.107 0.000 1.041 71 V CA 1.603 63.928 62.300 0.042 0.000 1.025 71 V CB -0.683 31.288 31.823 0.247 0.000 0.656 71 V HN 0.153 nan 8.190 nan 0.000 0.451 72 A N 0.153 123.075 122.820 0.169 0.000 1.933 72 A HA -0.252 4.067 4.320 -0.002 0.000 0.218 72 A C 2.176 179.780 177.584 0.034 0.000 1.175 72 A CA 2.103 54.242 52.037 0.170 0.000 0.628 72 A CB -0.447 18.697 19.000 0.240 0.000 0.814 72 A HN 0.576 nan 8.150 nan 0.000 0.444 73 E N -0.089 120.124 120.200 0.022 0.000 2.072 73 E HA -0.150 4.199 4.350 -0.002 0.000 0.191 73 E C 1.774 178.365 176.600 -0.015 0.000 0.985 73 E CA 1.307 57.701 56.400 -0.011 0.000 0.801 73 E CB -0.478 29.214 29.700 -0.012 0.000 0.750 73 E HN 0.404 nan 8.360 nan 0.000 0.452 74 L N 0.810 122.023 121.223 -0.018 0.000 2.131 74 L HA -0.109 4.230 4.340 -0.002 0.000 0.210 74 L C 2.207 179.095 176.870 0.030 0.000 1.092 74 L CA 2.287 57.119 54.840 -0.014 0.000 0.759 74 L CB -0.933 41.083 42.059 -0.073 0.000 0.903 74 L HN 0.293 nan 8.230 nan 0.000 0.435 75 S N -1.293 114.414 115.700 0.012 0.000 2.469 75 S HA -0.217 4.252 4.470 -0.002 0.000 0.238 75 S C 1.898 176.478 174.600 -0.034 0.000 0.998 75 S CA 1.116 59.315 58.200 -0.000 0.000 0.957 75 S CB -0.633 62.570 63.200 0.005 0.000 0.764 75 S HN 0.593 nan 8.310 nan 0.000 0.514 76 K N 0.865 121.239 120.400 -0.043 0.000 2.211 76 K HA -0.036 4.283 4.320 -0.002 0.000 0.203 76 K C 2.212 178.792 176.600 -0.034 0.000 1.050 76 K CA 1.645 57.898 56.287 -0.057 0.000 0.945 76 K CB -0.214 32.254 32.500 -0.054 0.000 0.732 76 K HN 0.792 nan 8.250 nan 0.000 0.451 77 T N -3.274 111.289 114.554 0.015 0.000 2.987 77 T HA 0.100 4.449 4.350 -0.002 0.000 0.248 77 T C 0.201 174.803 174.700 -0.163 0.000 0.997 77 T CA -0.286 61.799 62.100 -0.025 0.000 1.013 77 T CB 0.050 68.966 68.868 0.080 0.000 1.077 77 T HN -0.009 nan 8.240 nan 0.000 0.483 78 H N 1.109 120.161 119.070 -0.029 0.000 2.637 78 H HA 0.566 5.121 4.556 -0.002 0.000 0.363 78 H C -0.669 174.638 175.328 -0.036 0.000 1.131 78 H CA -0.936 55.101 56.048 -0.019 0.000 1.183 78 H CB 0.973 30.731 29.762 -0.006 0.000 1.637 78 H HN 0.058 nan 8.280 nan 0.000 0.531 79 N N 2.475 121.215 118.700 0.067 0.000 2.497 79 N HA 0.184 4.923 4.740 -0.002 0.000 0.271 79 N C -0.394 175.112 175.510 -0.008 0.000 1.142 79 N CA 0.079 53.099 53.050 -0.051 0.000 0.965 79 N CB 1.170 39.621 38.487 -0.060 0.000 1.077 79 N HN 0.443 nan 8.380 nan 0.000 0.462 80 I N 1.867 122.376 120.570 -0.102 0.000 2.412 80 I HA 0.346 4.515 4.170 -0.002 0.000 0.296 80 I C 0.367 176.495 176.117 0.018 0.000 0.987 80 I CA -0.502 60.800 61.300 0.004 0.000 1.180 80 I CB 1.601 39.623 38.000 0.036 0.000 1.340 80 I HN 0.268 nan 8.210 nan 0.000 0.455 81 M N 6.881 126.595 119.600 0.191 0.000 2.294 81 M HA 0.687 5.166 4.480 -0.002 0.000 0.335 81 M C -1.795 174.686 176.300 0.303 0.000 1.079 81 M CA -0.476 54.964 55.300 0.233 0.000 0.982 81 M CB 1.715 34.438 32.600 0.206 0.000 1.651 81 M HN 0.395 nan 8.290 nan 0.000 0.437 82 V N 3.250 123.323 119.914 0.266 0.000 3.007 82 V HA 0.412 4.531 4.120 -0.002 0.000 0.311 82 V C -1.135 175.136 176.094 0.295 0.000 1.120 82 V CA -0.829 61.708 62.300 0.395 0.000 0.980 82 V CB 2.658 34.765 31.823 0.474 0.000 1.033 82 V HN 0.861 nan 8.190 nan 0.000 0.429 83 D N 2.035 122.669 120.400 0.389 0.000 2.304 83 D HA 0.606 5.245 4.640 -0.002 0.000 0.247 83 D C -0.101 176.399 176.300 0.332 0.000 1.089 83 D CA 0.092 54.305 54.000 0.354 0.000 0.910 83 D CB 1.357 42.399 40.800 0.403 0.000 1.199 83 D HN 0.856 nan 8.370 nan 0.000 0.426 84 A N 2.270 125.245 122.820 0.259 0.000 2.323 84 A HA 0.405 4.724 4.320 -0.002 0.000 0.305 84 A C -0.293 177.459 177.584 0.280 0.000 1.275 84 A CA -0.654 51.498 52.037 0.191 0.000 0.804 84 A CB -0.009 19.065 19.000 0.124 0.000 1.152 84 A HN 0.595 nan 8.150 nan 0.000 0.487 85 I N 4.181 125.013 120.570 0.436 0.000 2.278 85 I HA 0.028 4.197 4.170 -0.002 0.000 0.300 85 I C 1.476 177.676 176.117 0.137 0.000 1.174 85 I CA -0.135 61.335 61.300 0.284 0.000 1.347 85 I CB 0.588 38.764 38.000 0.293 0.000 1.473 85 I HN 0.596 nan 8.210 nan 0.000 0.595 86 V N 1.400 121.378 119.914 0.107 0.000 3.129 86 V HA -0.040 4.079 4.120 -0.002 0.000 0.259 86 V C 1.623 177.782 176.094 0.108 0.000 1.116 86 V CA 1.367 63.717 62.300 0.083 0.000 1.127 86 V CB -0.495 31.386 31.823 0.096 0.000 0.742 86 V HN 0.723 nan 8.190 nan 0.000 0.474 87 N N 0.419 119.163 118.700 0.074 0.000 2.368 87 N HA 0.005 4.744 4.740 -0.002 0.000 0.176 87 N C 0.630 176.285 175.510 0.242 0.000 1.021 87 N CA 0.964 54.129 53.050 0.191 0.000 0.888 87 N CB 0.134 38.866 38.487 0.409 0.000 0.995 87 N HN 0.923 nan 8.380 nan 0.000 0.437 88 H N -2.343 116.912 119.070 0.309 0.000 2.933 88 H HA 0.418 4.973 4.556 -0.002 0.000 0.310 88 H C -0.827 174.684 175.328 0.306 0.000 1.351 88 H CA -0.990 55.234 56.048 0.293 0.000 1.137 88 H CB 0.751 30.693 29.762 0.300 0.000 1.853 88 H HN 0.028 nan 8.280 nan 0.000 0.539 89 M N -0.261 119.592 119.600 0.421 0.000 2.721 89 M HA 0.451 4.930 4.480 -0.002 0.000 0.271 89 M C -0.996 175.447 176.300 0.239 0.000 1.259 89 M CA -0.985 54.507 55.300 0.320 0.000 0.835 89 M CB 2.288 35.007 32.600 0.197 0.000 1.689 89 M HN 0.472 nan 8.290 nan 0.000 0.470 90 S N 1.422 117.231 115.700 0.182 0.000 2.572 90 S HA 0.150 4.619 4.470 -0.002 0.000 0.279 90 S C 0.838 175.460 174.600 0.037 0.000 1.341 90 S CA -0.227 58.054 58.200 0.136 0.000 1.043 90 S CB 0.340 63.585 63.200 0.076 0.000 0.887 90 S HN 0.919 nan 8.310 nan 0.000 0.516 91 W N 4.079 125.301 121.300 -0.130 0.000 2.465 91 W HA 0.026 4.685 4.660 -0.002 0.000 0.268 91 W C 0.696 177.251 176.519 0.060 0.000 1.242 91 W CA 0.833 58.037 57.345 -0.235 0.000 1.248 91 W CB -0.740 28.608 29.460 -0.186 0.000 1.118 91 W HN 0.779 nan 8.180 nan 0.000 0.587 92 E N 1.610 121.418 120.200 -0.654 0.000 2.502 92 E HA -0.040 4.309 4.350 -0.002 0.000 0.194 92 E C 1.164 177.592 176.600 -0.287 0.000 1.062 92 E CA 0.303 56.292 56.400 -0.685 0.000 0.867 92 E CB 0.148 29.432 29.700 -0.694 0.000 0.888 92 E HN 0.136 nan 8.360 nan 0.000 0.510 93 S N 0.319 115.930 115.700 -0.148 0.000 2.579 93 S HA 0.083 4.552 4.470 -0.002 0.000 0.275 93 S C 0.933 175.475 174.600 -0.098 0.000 1.345 93 S CA -0.498 57.653 58.200 -0.081 0.000 1.031 93 S CB 1.461 64.641 63.200 -0.032 0.000 0.892 93 S HN 0.025 nan 8.310 nan 0.000 0.529 94 K N 1.248 121.585 120.400 -0.105 0.000 2.103 94 K HA -0.191 4.128 4.320 -0.002 0.000 0.207 94 K C 2.323 178.815 176.600 -0.180 0.000 1.048 94 K CA 1.853 58.069 56.287 -0.119 0.000 0.930 94 K CB -0.278 32.165 32.500 -0.096 0.000 0.716 94 K HN 0.637 nan 8.250 nan 0.000 0.444 95 Q N -0.148 119.486 119.800 -0.278 0.000 2.046 95 Q HA -0.129 4.210 4.340 -0.002 0.000 0.200 95 Q C 1.810 177.789 176.000 -0.036 0.000 0.975 95 Q CA 1.500 57.059 55.803 -0.407 0.000 0.836 95 Q CB -0.253 28.228 28.738 -0.427 0.000 0.896 95 Q HN 0.233 nan 8.270 nan 0.000 0.428 96 F N 0.927 120.710 119.950 -0.279 0.000 2.259 96 F HA -0.102 4.424 4.527 -0.002 0.000 0.298 96 F C 2.012 177.607 175.800 -0.342 0.000 1.088 96 F CA 1.024 58.659 58.000 -0.609 0.000 1.358 96 F CB 0.137 38.659 39.000 -0.796 0.000 1.040 96 F HN 0.014 nan 8.300 nan 0.000 0.505 97 Q N -0.190 119.500 119.800 -0.183 0.000 2.226 97 Q HA -0.227 4.112 4.340 -0.002 0.000 0.204 97 Q C 1.657 177.549 176.000 -0.180 0.000 0.975 97 Q CA 1.775 57.473 55.803 -0.175 0.000 0.866 97 Q CB -0.558 28.106 28.738 -0.124 0.000 0.915 97 Q HN 0.499 nan 8.270 nan 0.000 0.440 98 D N -0.538 119.778 120.400 -0.140 0.000 2.183 98 D HA -0.093 4.546 4.640 -0.002 0.000 0.203 98 D C 1.795 178.012 176.300 -0.137 0.000 0.969 98 D CA 0.561 54.529 54.000 -0.053 0.000 0.842 98 D CB 0.406 41.281 40.800 0.124 0.000 0.957 98 D HN -0.006 nan 8.370 nan 0.000 0.484 99 V N 0.415 120.140 119.914 -0.316 0.000 2.453 99 V HA -0.131 3.988 4.120 -0.002 0.000 0.247 99 V C 2.449 178.129 176.094 -0.690 0.000 1.048 99 V CA 0.904 62.874 62.300 -0.549 0.000 1.049 99 V CB -0.410 30.916 31.823 -0.829 0.000 0.672 99 V HN 0.299 nan 8.190 nan 0.000 0.457 100 L N 0.211 121.058 121.223 -0.627 0.000 2.131 100 L HA -0.124 4.215 4.340 -0.002 0.000 0.210 100 L C 2.661 179.475 176.870 -0.094 0.000 1.092 100 L CA 1.516 56.188 54.840 -0.281 0.000 0.759 100 L CB -0.651 41.313 42.059 -0.157 0.000 0.903 100 L HN 0.377 nan 8.230 nan 0.000 0.435 101 A N 0.120 122.872 122.820 -0.113 0.000 1.874 101 A HA -0.106 4.213 4.320 -0.002 0.000 0.214 101 A C 2.160 179.720 177.584 -0.039 0.000 1.189 101 A CA 1.179 53.189 52.037 -0.045 0.000 0.615 101 A CB -0.061 18.917 19.000 -0.038 0.000 0.830 101 A HN 0.308 nan 8.150 nan 0.000 0.443 102 K N -1.396 118.962 120.400 -0.071 0.000 2.360 102 K HA 0.344 4.663 4.320 -0.002 0.000 0.196 102 K C 1.239 177.793 176.600 -0.078 0.000 1.049 102 K CA 0.388 56.641 56.287 -0.056 0.000 1.049 102 K CB 0.429 32.904 32.500 -0.042 0.000 0.881 102 K HN 0.546 nan 8.250 nan 0.000 0.542 103 G N 2.729 111.458 108.800 -0.119 0.000 2.591 103 G HA2 -0.408 3.551 3.960 -0.002 0.000 0.298 103 G HA3 -0.408 3.551 3.960 -0.002 0.000 0.298 103 G C 0.644 175.390 174.900 -0.257 0.000 1.195 103 G CA 0.598 45.634 45.100 -0.106 0.000 0.989 103 G HN 0.384 nan 8.290 nan 0.000 0.551 104 E N 1.319 121.252 120.200 -0.446 0.000 2.409 104 E HA -0.001 4.348 4.350 -0.002 0.000 0.198 104 E C 2.125 178.545 176.600 -0.299 0.000 1.024 104 E CA 1.012 56.975 56.400 -0.728 0.000 0.861 104 E CB -0.025 29.309 29.700 -0.610 0.000 0.788 104 E HN 0.714 nan 8.360 nan 0.000 0.521 105 E N 0.702 120.802 120.200 -0.167 0.000 2.478 105 E HA 0.016 4.366 4.350 -0.002 0.000 0.194 105 E C 0.488 177.055 176.600 -0.054 0.000 1.045 105 E CA -0.160 56.188 56.400 -0.087 0.000 0.868 105 E CB 0.428 30.090 29.700 -0.063 0.000 0.885 105 E HN -0.093 nan 8.360 nan 0.000 0.505 106 S N 1.117 116.794 115.700 -0.038 0.000 2.548 106 S HA -0.007 4.462 4.470 -0.002 0.000 0.277 106 S C 1.061 175.669 174.600 0.013 0.000 1.315 106 S CA -0.467 57.739 58.200 0.010 0.000 1.050 106 S CB 0.827 64.058 63.200 0.052 0.000 0.918 106 S HN 0.269 nan 8.310 nan 0.000 0.497 107 E N 3.291 123.426 120.200 -0.108 0.000 2.418 107 E HA -0.129 4.220 4.350 -0.002 0.000 0.197 107 E C 0.129 176.565 176.600 -0.273 0.000 1.026 107 E CA 1.124 57.383 56.400 -0.234 0.000 0.862 107 E CB -0.267 29.195 29.700 -0.397 0.000 0.799 107 E HN 0.834 nan 8.360 nan 0.000 0.518 108 Y N -0.884 119.473 120.300 0.095 0.000 2.457 108 Y HA 0.112 4.662 4.550 -0.001 0.000 0.263 108 Y C 1.412 177.430 175.900 0.198 0.000 1.164 108 Y CA -0.639 57.535 58.100 0.122 0.000 1.274 108 Y CB -0.219 38.346 38.460 0.176 0.000 1.097 108 Y HN 0.123 nan 8.280 nan 0.000 0.523 109 Y N 2.337 122.727 120.300 0.150 0.000 2.165 109 Y HA -0.107 4.442 4.550 -0.002 0.000 0.286 109 Y C -0.916 175.097 175.900 0.189 0.000 1.155 109 Y CA 1.227 59.410 58.100 0.138 0.000 1.164 109 Y CB -1.139 37.358 38.460 0.061 0.000 0.978 109 Y HN 0.027 nan 8.280 nan 0.000 0.513 110 P HA -0.063 nan 4.420 nan 0.000 0.237 110 P C 1.577 178.833 177.300 -0.075 0.000 1.178 110 P CA 1.192 64.271 63.100 -0.036 0.000 0.766 110 P CB -0.214 31.511 31.700 0.042 0.000 0.876 111 M N -1.625 117.911 119.600 -0.107 0.000 2.394 111 M HA 0.054 4.533 4.480 -0.002 0.000 0.264 111 M C -0.397 175.511 176.300 -0.654 0.000 1.073 111 M CA 1.273 56.347 55.300 -0.376 0.000 1.111 111 M CB 0.079 32.377 32.600 -0.503 0.000 1.401 111 M HN -0.238 nan 8.290 nan 0.000 0.448 112 F N 0.224 120.222 119.950 0.081 0.000 2.492 112 F HA 0.475 5.001 4.527 -0.001 0.000 0.327 112 F C -0.495 175.386 175.800 0.135 0.000 1.079 112 F CA -0.976 57.118 58.000 0.155 0.000 0.967 112 F CB 0.974 40.175 39.000 0.335 0.000 1.169 112 F HN -0.219 nan 8.300 nan 0.000 0.472 113 L N 2.309 123.744 121.223 0.353 0.000 2.312 113 L HA 0.599 4.938 4.340 -0.002 0.000 0.281 113 L C 0.296 177.441 176.870 0.458 0.000 1.070 113 L CA -0.392 54.627 54.840 0.297 0.000 0.805 113 L CB 1.448 43.607 42.059 0.167 0.000 1.174 113 L HN 0.814 nan 8.230 nan 0.000 0.434 114 T N -1.324 113.476 114.554 0.410 0.000 2.858 114 T HA 0.311 4.660 4.350 -0.002 0.000 0.285 114 T C 0.762 175.769 174.700 0.512 0.000 1.052 114 T CA -0.851 61.502 62.100 0.421 0.000 1.009 114 T CB 1.449 70.468 68.868 0.251 0.000 1.241 114 T HN 0.617 nan 8.240 nan 0.000 0.542 115 M N 0.660 120.476 119.600 0.360 0.000 2.159 115 M HA -0.083 4.396 4.480 -0.002 0.000 0.263 115 M C 1.993 178.499 176.300 0.343 0.000 1.063 115 M CA 1.696 57.171 55.300 0.292 0.000 1.110 115 M CB -0.484 31.922 32.600 -0.324 0.000 1.374 115 M HN 0.736 nan 8.290 nan 0.000 0.411 116 S N 0.186 116.014 115.700 0.214 0.000 2.402 116 S HA -0.091 4.378 4.470 -0.002 0.000 0.229 116 S C 1.796 176.504 174.600 0.180 0.000 1.021 116 S CA 1.395 59.709 58.200 0.190 0.000 0.974 116 S CB -0.186 63.105 63.200 0.152 0.000 0.800 116 S HN 0.553 nan 8.310 nan 0.000 0.484 117 S N 1.217 117.027 115.700 0.184 0.000 2.370 117 S HA -0.073 4.396 4.470 -0.002 0.000 0.226 117 S C 1.895 176.518 174.600 0.039 0.000 1.033 117 S CA 1.355 59.621 58.200 0.109 0.000 1.011 117 S CB -0.257 63.007 63.200 0.105 0.000 0.852 117 S HN 0.399 nan 8.310 nan 0.000 0.457 118 V N -0.669 119.267 119.914 0.036 0.000 2.825 118 V HA 0.199 4.318 4.120 -0.002 0.000 0.246 118 V C 0.082 175.936 176.094 -0.400 0.000 1.068 118 V CA 0.829 62.986 62.300 -0.238 0.000 1.088 118 V CB -0.414 31.206 31.823 -0.338 0.000 0.733 118 V HN 0.385 nan 8.190 nan 0.000 0.468 119 F N 1.661 121.716 119.950 0.175 0.000 2.449 119 F HA 0.421 4.947 4.527 -0.001 0.000 0.329 119 F C -1.421 174.426 175.800 0.078 0.000 1.245 119 F CA -2.297 55.773 58.000 0.117 0.000 1.193 119 F CB 0.744 39.809 39.000 0.110 0.000 1.425 119 F HN 0.027 nan 8.300 nan 0.000 0.544 120 P HA -0.113 nan 4.420 nan 0.000 0.220 120 P C 0.148 177.518 177.300 0.117 0.000 1.148 120 P CA 1.367 64.547 63.100 0.133 0.000 0.803 120 P CB 0.285 32.042 31.700 0.095 0.000 0.782 121 N N -0.592 118.185 118.700 0.127 0.000 2.235 121 N HA 0.336 5.075 4.740 -0.002 0.000 0.209 121 N C 0.623 176.185 175.510 0.087 0.000 1.122 121 N CA 0.308 53.414 53.050 0.093 0.000 0.845 121 N CB 0.546 39.083 38.487 0.082 0.000 1.004 121 N HN 0.144 nan 8.380 nan 0.000 0.499 122 G N 0.181 109.048 108.800 0.112 0.000 2.655 122 G HA2 0.210 4.169 3.960 -0.002 0.000 0.680 122 G HA3 0.210 4.169 3.960 -0.002 0.000 0.680 122 G C -1.321 173.588 174.900 0.015 0.000 1.302 122 G CA -0.562 44.563 45.100 0.043 0.000 0.872 122 G HN 0.380 nan 8.290 nan 0.000 0.540 123 A N -0.615 122.107 122.820 -0.164 0.000 2.475 123 A HA 1.061 5.380 4.320 -0.002 0.000 0.301 123 A C 0.368 177.813 177.584 -0.233 0.000 1.059 123 A CA 0.762 52.589 52.037 -0.350 0.000 0.710 123 A CB 1.476 19.910 19.000 -0.943 0.000 1.288 123 A HN 2.477 nan 8.150 nan 0.000 0.408 124 T N -1.591 112.859 114.554 -0.172 0.000 2.810 124 T HA 0.368 4.717 4.350 -0.002 0.000 0.277 124 T C 0.926 175.550 174.700 -0.127 0.000 0.973 124 T CA 0.390 62.426 62.100 -0.107 0.000 0.949 124 T CB 1.004 69.844 68.868 -0.047 0.000 1.075 124 T HN 0.740 nan 8.240 nan 0.000 0.537 125 E N -0.091 120.059 120.200 -0.083 0.000 2.106 125 E HA -0.175 4.174 4.350 -0.002 0.000 0.192 125 E C 1.876 178.446 176.600 -0.051 0.000 0.984 125 E CA 0.922 57.279 56.400 -0.073 0.000 0.806 125 E CB -0.005 29.665 29.700 -0.051 0.000 0.750 125 E HN 0.656 nan 8.360 nan 0.000 0.458 126 E N 0.947 121.130 120.200 -0.029 0.000 2.077 126 E HA -0.196 4.153 4.350 -0.002 0.000 0.193 126 E C 1.774 178.388 176.600 0.023 0.000 0.989 126 E CA 1.058 57.459 56.400 0.002 0.000 0.800 126 E CB -0.191 29.518 29.700 0.015 0.000 0.746 126 E HN 0.375 nan 8.360 nan 0.000 0.452 127 D N 0.650 121.050 120.400 -0.000 0.000 2.117 127 D HA -0.110 4.529 4.640 -0.002 0.000 0.197 127 D C 2.191 178.518 176.300 0.045 0.000 0.987 127 D CA 0.810 54.835 54.000 0.041 0.000 0.829 127 D CB -0.132 40.606 40.800 -0.103 0.000 0.961 127 D HN 0.186 nan 8.370 nan 0.000 0.460 128 L N 0.204 121.382 121.223 -0.075 0.000 2.162 128 L HA 0.070 4.409 4.340 -0.002 0.000 0.205 128 L C 2.422 179.302 176.870 0.018 0.000 1.086 128 L CA 0.672 55.498 54.840 -0.024 0.000 0.778 128 L CB -0.298 41.706 42.059 -0.091 0.000 0.928 128 L HN -0.070 nan 8.230 nan 0.000 0.446 129 A N 0.382 123.203 122.820 0.002 0.000 2.066 129 A HA -0.003 4.316 4.320 -0.002 0.000 0.218 129 A C 2.228 179.831 177.584 0.032 0.000 1.157 129 A CA 1.319 53.357 52.037 0.001 0.000 0.670 129 A CB -0.782 18.212 19.000 -0.010 0.000 0.804 129 A HN 0.413 nan 8.150 nan 0.000 0.453 130 G N -0.563 108.281 108.800 0.072 0.000 2.813 130 G HA2 0.239 4.198 3.960 -0.002 0.000 0.209 130 G HA3 0.239 4.198 3.960 -0.002 0.000 0.209 130 G C 0.540 175.539 174.900 0.166 0.000 1.150 130 G CA -0.160 45.006 45.100 0.110 0.000 0.785 130 G HN 0.448 nan 8.290 nan 0.000 0.535 131 I N 0.896 121.573 120.570 0.178 0.000 2.517 131 I HA 0.089 4.258 4.170 -0.002 0.000 0.285 131 I C 0.017 176.255 176.117 0.201 0.000 1.106 131 I CA -0.838 60.611 61.300 0.248 0.000 1.402 131 I CB 0.541 38.696 38.000 0.259 0.000 1.399 131 I HN 0.040 nan 8.210 nan 0.000 0.535 132 Y N 7.710 128.092 120.300 0.136 0.000 2.526 132 Y HA 0.141 4.690 4.550 -0.002 0.000 0.330 132 Y C 0.193 176.119 175.900 0.043 0.000 1.156 132 Y CA 0.097 58.230 58.100 0.054 0.000 1.419 132 Y CB 0.211 38.677 38.460 0.011 0.000 1.250 132 Y HN 0.437 nan 8.280 nan 0.000 0.540 133 R N 7.700 127.997 120.500 -0.338 0.000 2.534 133 R HA 0.267 4.606 4.340 -0.002 0.000 0.301 133 R C -2.219 173.736 176.300 -0.576 0.000 0.961 133 R CA -2.024 53.856 56.100 -0.366 0.000 0.871 133 R CB 1.438 31.536 30.300 -0.337 0.000 1.170 133 R HN 0.508 nan 8.270 nan 0.000 0.446 134 P HA 0.165 nan 4.420 nan 0.000 0.264 134 P C -0.177 176.553 177.300 -0.950 0.000 1.259 134 P CA 0.191 62.625 63.100 -1.111 0.000 0.841 134 P CB 1.101 32.240 31.700 -0.935 0.000 1.232 135 R N 0.319 120.438 120.500 -0.636 0.000 2.836 135 R HA 0.512 4.851 4.340 -0.002 0.000 0.269 135 R C -2.611 173.494 176.300 -0.326 0.000 1.010 135 R CA -2.342 53.508 56.100 -0.416 0.000 0.930 135 R CB 0.491 30.572 30.300 -0.365 0.000 1.218 135 R HN -0.026 nan 8.270 nan 0.000 0.473 136 P HA 0.199 nan 4.420 nan 0.000 0.272 136 P C 0.365 177.555 177.300 -0.183 0.000 1.240 136 P CA 0.292 63.281 63.100 -0.185 0.000 0.791 136 P CB 0.478 32.098 31.700 -0.133 0.000 0.978 137 G N -0.068 108.639 108.800 -0.155 0.000 2.698 137 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.233 137 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.233 137 G C -0.784 174.010 174.900 -0.176 0.000 1.352 137 G CA -0.498 44.517 45.100 -0.141 0.000 0.879 137 G HN 0.591 nan 8.290 nan 0.000 0.567 138 L N 1.871 122.999 121.223 -0.158 0.000 2.399 138 L HA 0.418 4.757 4.340 -0.002 0.000 0.266 138 L C -1.061 175.566 176.870 -0.404 0.000 1.114 138 L CA -1.565 53.151 54.840 -0.208 0.000 0.804 138 L CB 1.569 43.614 42.059 -0.022 0.000 1.146 138 L HN 0.514 nan 8.230 nan 0.000 0.451 139 P HA 0.156 nan 4.420 nan 0.000 0.226 139 P C -1.106 175.362 177.300 -1.387 0.000 1.758 139 P CA 0.195 62.684 63.100 -1.018 0.000 0.896 139 P CB -0.372 30.683 31.700 -1.075 0.000 1.784 140 F N -1.130 118.613 119.950 -0.345 0.000 2.599 140 F HA 0.646 5.172 4.527 -0.002 0.000 0.311 140 F C 0.543 176.222 175.800 -0.202 0.000 1.076 140 F CA -0.696 57.142 58.000 -0.271 0.000 0.937 140 F CB 2.159 40.976 39.000 -0.305 0.000 1.282 140 F HN -0.267 nan 8.300 nan 0.000 0.460 141 T N -0.482 114.091 114.554 0.031 0.000 2.868 141 T HA 0.450 4.799 4.350 -0.002 0.000 0.306 141 T C -1.753 172.858 174.700 -0.149 0.000 1.224 141 T CA -0.737 61.322 62.100 -0.067 0.000 1.012 141 T CB 0.706 69.519 68.868 -0.092 0.000 1.221 141 T HN 0.564 nan 8.240 nan 0.000 0.499 142 H N 1.459 120.419 119.070 -0.184 0.000 2.620 142 H HA 0.583 5.138 4.556 -0.002 0.000 0.313 142 H C -1.094 174.046 175.328 -0.313 0.000 1.075 142 H CA 0.200 56.144 56.048 -0.173 0.000 1.397 142 H CB 0.279 29.947 29.762 -0.157 0.000 1.446 142 H HN 0.388 nan 8.280 nan 0.000 0.493 143 Y N 0.732 121.094 120.300 0.102 0.000 2.534 143 Y HA 0.289 4.838 4.550 -0.001 0.000 0.345 143 Y C -0.322 175.638 175.900 0.099 0.000 1.031 143 Y CA -1.090 57.106 58.100 0.159 0.000 1.022 143 Y CB 1.801 40.483 38.460 0.371 0.000 1.292 143 Y HN 0.440 nan 8.280 nan 0.000 0.459 144 K N 2.936 123.552 120.400 0.360 0.000 2.234 144 K HA 0.411 4.730 4.320 -0.002 0.000 0.277 144 K C -1.542 175.319 176.600 0.435 0.000 1.038 144 K CA -0.506 55.944 56.287 0.272 0.000 0.888 144 K CB 0.767 33.380 32.500 0.188 0.000 1.091 144 K HN 0.309 nan 8.250 nan 0.000 0.467 145 F N 1.791 121.796 119.950 0.092 0.000 2.313 145 F HA 0.239 4.765 4.527 -0.002 0.000 0.369 145 F C 0.820 176.639 175.800 0.032 0.000 1.109 145 F CA -1.501 56.528 58.000 0.049 0.000 1.132 145 F CB 0.463 39.528 39.000 0.109 0.000 1.291 145 F HN 0.770 nan 8.300 nan 0.000 0.496 146 A N 2.587 125.507 122.820 0.166 0.000 2.745 146 A HA 0.065 4.384 4.320 -0.002 0.000 0.296 146 A C 1.632 179.271 177.584 0.092 0.000 1.500 146 A CA 1.343 53.434 52.037 0.089 0.000 0.766 146 A CB -1.830 17.200 19.000 0.049 0.000 1.030 146 A HN 2.104 nan 8.150 nan 0.000 0.489 147 G N -1.693 107.173 108.800 0.110 0.000 2.217 147 G HA2 -0.275 3.685 3.960 -0.002 0.000 0.246 147 G HA3 -0.275 3.685 3.960 -0.002 0.000 0.246 147 G C 0.154 175.106 174.900 0.087 0.000 0.990 147 G CA 1.196 46.348 45.100 0.087 0.000 0.627 147 G HN 1.589 nan 8.290 nan 0.000 0.522 148 K N 1.659 122.123 120.400 0.107 0.000 2.234 148 K HA 0.512 4.831 4.320 -0.002 0.000 0.277 148 K C -0.078 176.561 176.600 0.064 0.000 1.038 148 K CA -0.231 56.104 56.287 0.081 0.000 0.888 148 K CB 0.489 33.038 32.500 0.081 0.000 1.091 148 K HN 0.044 nan 8.250 nan 0.000 0.467 149 T N 5.327 119.905 114.554 0.041 0.000 2.817 149 T HA 0.142 4.491 4.350 -0.002 0.000 0.295 149 T C -0.182 174.488 174.700 -0.050 0.000 0.958 149 T CA -0.160 61.957 62.100 0.028 0.000 1.157 149 T CB 0.168 69.075 68.868 0.065 0.000 0.898 149 T HN 0.377 nan 8.240 nan 0.000 0.536 150 R N 2.696 123.107 120.500 -0.149 0.000 2.803 150 R HA 0.466 4.805 4.340 -0.002 0.000 0.276 150 R C -0.685 175.495 176.300 -0.201 0.000 0.978 150 R CA -0.958 54.980 56.100 -0.270 0.000 0.939 150 R CB 1.630 31.506 30.300 -0.708 0.000 1.179 150 R HN 0.546 nan 8.270 nan 0.000 0.472 151 L N 2.513 123.632 121.223 -0.173 0.000 2.270 151 L HA 0.330 4.669 4.340 -0.002 0.000 0.286 151 L C -0.178 176.761 176.870 0.115 0.000 1.059 151 L CA -0.785 53.978 54.840 -0.128 0.000 0.839 151 L CB 1.262 43.142 42.059 -0.298 0.000 1.221 151 L HN 0.130 nan 8.230 nan 0.000 0.431 152 V N 2.232 122.289 119.914 0.238 0.000 2.583 152 V HA 0.126 4.245 4.120 -0.002 0.000 0.287 152 V C 0.023 176.386 176.094 0.449 0.000 1.051 152 V CA -0.576 61.969 62.300 0.408 0.000 1.010 152 V CB 1.435 33.574 31.823 0.527 0.000 0.988 152 V HN 0.635 nan 8.190 nan 0.000 0.478 153 W N 6.010 127.499 121.300 0.314 0.000 2.368 153 W HA 0.470 5.129 4.660 -0.001 0.000 0.316 153 W C -0.425 176.129 176.519 0.058 0.000 1.375 153 W CA -0.354 57.075 57.345 0.140 0.000 1.261 153 W CB 1.133 30.689 29.460 0.161 0.000 1.298 153 W HN 0.483 nan 8.180 nan 0.000 0.539 154 V N 3.450 123.428 119.914 0.107 0.000 2.447 154 V HA 0.317 4.436 4.120 -0.002 0.000 0.292 154 V C 0.448 176.505 176.094 -0.061 0.000 1.021 154 V CA -0.670 61.683 62.300 0.088 0.000 0.850 154 V CB 1.069 32.910 31.823 0.031 0.000 1.005 154 V HN 0.466 nan 8.190 nan 0.000 0.426 155 S N 3.059 118.764 115.700 0.007 0.000 2.414 155 S HA 0.200 4.669 4.470 -0.002 0.000 0.227 155 S C 0.787 174.903 174.600 -0.808 0.000 1.022 155 S CA 1.477 59.450 58.200 -0.378 0.000 0.958 155 S CB -0.211 62.733 63.200 -0.427 0.000 0.797 155 S HN 0.772 nan 8.310 nan 0.000 0.493 156 F N 1.196 120.995 119.950 -0.252 0.000 2.418 156 F HA 0.270 4.796 4.527 -0.002 0.000 0.185 156 F C 1.514 177.204 175.800 -0.182 0.000 1.209 156 F CA -0.329 57.516 58.000 -0.259 0.000 1.116 156 F CB -0.901 37.917 39.000 -0.304 0.000 1.557 156 F HN -0.106 nan 8.300 nan 0.000 0.524 157 T N -0.944 113.660 114.554 0.084 0.000 2.868 157 T HA 0.212 4.561 4.350 -0.002 0.000 0.292 157 T C -2.180 172.525 174.700 0.009 0.000 1.028 157 T CA -1.484 60.631 62.100 0.026 0.000 1.059 157 T CB 1.205 70.106 68.868 0.055 0.000 0.991 157 T HN -0.042 nan 8.240 nan 0.000 0.531 158 P HA -0.011 nan 4.420 nan 0.000 0.225 158 P C 1.192 178.518 177.300 0.042 0.000 1.148 158 P CA 0.691 63.776 63.100 -0.025 0.000 0.779 158 P CB 0.044 31.675 31.700 -0.115 0.000 0.780 159 Q N -1.195 118.636 119.800 0.052 0.000 2.389 159 Q HA 0.006 4.345 4.340 -0.002 0.000 0.204 159 Q C 0.573 176.711 176.000 0.230 0.000 0.944 159 Q CA 0.795 56.700 55.803 0.171 0.000 0.908 159 Q CB -0.282 28.610 28.738 0.258 0.000 1.002 159 Q HN 0.394 nan 8.270 nan 0.000 0.493 160 Q N 0.810 120.690 119.800 0.133 0.000 2.465 160 Q HA 0.274 4.613 4.340 -0.002 0.000 0.237 160 Q C -1.043 175.025 176.000 0.114 0.000 1.051 160 Q CA -0.539 55.335 55.803 0.119 0.000 0.874 160 Q CB 1.178 29.891 28.738 -0.042 0.000 1.207 160 Q HN 0.104 nan 8.270 nan 0.000 0.508 161 V N -0.429 119.518 119.914 0.055 0.000 2.488 161 V HA 0.271 4.390 4.120 -0.002 0.000 0.277 161 V C -0.148 176.114 176.094 0.281 0.000 1.046 161 V CA -0.936 61.373 62.300 0.015 0.000 0.986 161 V CB 0.946 32.409 31.823 -0.601 0.000 0.989 161 V HN 0.450 nan 8.190 nan 0.000 0.475 162 D N 4.855 125.462 120.400 0.345 0.000 2.425 162 D HA 0.391 5.030 4.640 -0.002 0.000 0.247 162 D C 0.359 176.841 176.300 0.304 0.000 1.147 162 D CA 0.300 54.512 54.000 0.353 0.000 0.879 162 D CB 1.038 42.014 40.800 0.293 0.000 1.179 162 D HN 0.853 nan 8.370 nan 0.000 0.456 163 I N -1.468 119.219 120.570 0.196 0.000 2.677 163 I HA 0.386 4.555 4.170 -0.002 0.000 0.305 163 I C 0.138 176.250 176.117 -0.008 0.000 0.988 163 I CA -0.821 60.484 61.300 0.008 0.000 1.260 163 I CB 1.195 39.152 38.000 -0.072 0.000 1.410 163 I HN -0.019 nan 8.210 nan 0.000 0.523 164 D N 3.246 123.602 120.400 -0.074 0.000 2.411 164 D HA 0.099 4.739 4.640 -0.002 0.000 0.225 164 D C 1.197 177.496 176.300 -0.002 0.000 1.156 164 D CA -0.266 53.706 54.000 -0.046 0.000 0.874 164 D CB 1.148 41.913 40.800 -0.058 0.000 1.034 164 D HN 0.763 nan 8.370 nan 0.000 0.502 165 T N 0.219 114.796 114.554 0.038 0.000 3.098 165 T HA -0.123 4.226 4.350 -0.002 0.000 0.266 165 T C 1.036 175.824 174.700 0.146 0.000 1.145 165 T CA 0.466 62.643 62.100 0.129 0.000 1.092 165 T CB 0.191 69.142 68.868 0.140 0.000 0.908 165 T HN 0.158 nan 8.240 nan 0.000 0.526 166 D N 1.382 121.798 120.400 0.027 0.000 2.398 166 D HA 0.154 4.794 4.640 -0.002 0.000 0.210 166 D C 0.621 176.897 176.300 -0.040 0.000 1.094 166 D CA -0.086 53.883 54.000 -0.053 0.000 0.839 166 D CB 0.410 41.154 40.800 -0.094 0.000 0.963 166 D HN 0.570 nan 8.370 nan 0.000 0.506 167 S N -0.517 115.187 115.700 0.006 0.000 2.617 167 S HA 0.174 4.643 4.470 -0.002 0.000 0.269 167 S C 0.961 175.596 174.600 0.058 0.000 1.292 167 S CA -0.649 57.556 58.200 0.007 0.000 1.010 167 S CB 1.664 64.857 63.200 -0.012 0.000 0.944 167 S HN -0.137 nan 8.310 nan 0.000 0.536 168 D N 1.174 121.600 120.400 0.043 0.000 2.123 168 D HA -0.071 4.568 4.640 -0.002 0.000 0.196 168 D C 1.740 178.107 176.300 0.110 0.000 0.992 168 D CA 1.245 55.291 54.000 0.077 0.000 0.833 168 D CB -0.051 40.772 40.800 0.038 0.000 0.954 168 D HN 0.481 nan 8.370 nan 0.000 0.455 169 K N 0.285 120.731 120.400 0.076 0.000 2.097 169 K HA -0.002 4.317 4.320 -0.002 0.000 0.205 169 K C 2.128 178.789 176.600 0.102 0.000 1.050 169 K CA 0.914 57.262 56.287 0.100 0.000 0.938 169 K CB -0.644 31.923 32.500 0.111 0.000 0.718 169 K HN 0.187 nan 8.250 nan 0.000 0.442 170 G N 0.352 109.191 108.800 0.064 0.000 2.402 170 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.216 170 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.216 170 G C 1.396 176.389 174.900 0.155 0.000 1.162 170 G CA 0.183 45.325 45.100 0.071 0.000 0.777 170 G HN 0.374 nan 8.290 nan 0.000 0.539 171 W N 1.363 122.645 121.300 -0.031 0.000 2.388 171 W HA -0.016 4.643 4.660 -0.002 0.000 0.294 171 W C 2.216 178.689 176.519 -0.076 0.000 1.212 171 W CA 1.288 58.589 57.345 -0.073 0.000 1.271 171 W CB 0.069 29.480 29.460 -0.082 0.000 1.126 171 W HN 0.395 nan 8.180 nan 0.000 0.535 172 E N -0.281 119.943 120.200 0.041 0.000 2.077 172 E HA -0.325 4.024 4.350 -0.002 0.000 0.193 172 E C 2.086 178.639 176.600 -0.079 0.000 0.989 172 E CA 1.555 57.939 56.400 -0.027 0.000 0.800 172 E CB -0.879 28.864 29.700 0.072 0.000 0.746 172 E HN 0.298 nan 8.360 nan 0.000 0.452 173 Y N 1.311 121.522 120.300 -0.149 0.000 2.181 173 Y HA -0.163 4.386 4.550 -0.002 0.000 0.288 173 Y C 1.935 177.665 175.900 -0.283 0.000 1.146 173 Y CA 1.526 59.526 58.100 -0.166 0.000 1.164 173 Y CB -0.308 38.083 38.460 -0.116 0.000 0.982 173 Y HN 0.020 nan 8.280 nan 0.000 0.515 174 L N -0.702 120.220 121.223 -0.501 0.000 2.083 174 L HA -0.245 4.094 4.340 -0.002 0.000 0.209 174 L C 2.297 178.667 176.870 -0.833 0.000 1.083 174 L CA 1.126 55.513 54.840 -0.755 0.000 0.752 174 L CB -0.571 41.000 42.059 -0.813 0.000 0.899 174 L HN 0.297 nan 8.230 nan 0.000 0.433 175 M N -0.309 118.812 119.600 -0.798 0.000 2.319 175 M HA -0.090 4.389 4.480 -0.002 0.000 0.265 175 M C 2.629 178.720 176.300 -0.349 0.000 1.068 175 M CA 1.558 56.490 55.300 -0.614 0.000 1.118 175 M CB -1.119 31.156 32.600 -0.542 0.000 1.395 175 M HN 0.379 nan 8.290 nan 0.000 0.435 176 S N 0.314 115.814 115.700 -0.334 0.000 2.406 176 S HA -0.042 4.427 4.470 -0.002 0.000 0.228 176 S C 1.946 176.362 174.600 -0.307 0.000 1.020 176 S CA 0.703 58.752 58.200 -0.253 0.000 0.965 176 S CB -0.682 62.409 63.200 -0.182 0.000 0.798 176 S HN 0.449 nan 8.310 nan 0.000 0.488 177 I N 0.178 120.489 120.570 -0.431 0.000 2.163 177 I HA -0.073 4.096 4.170 -0.002 0.000 0.240 177 I C 2.231 178.213 176.117 -0.225 0.000 1.081 177 I CA 1.256 62.271 61.300 -0.476 0.000 1.353 177 I CB -0.446 37.103 38.000 -0.753 0.000 1.054 177 I HN 0.175 nan 8.210 nan 0.000 0.407 178 F N 1.377 121.076 119.950 -0.420 0.000 2.126 178 F HA -0.248 4.279 4.527 -0.001 0.000 0.299 178 F C 2.314 177.947 175.800 -0.278 0.000 1.096 178 F CA 1.413 59.225 58.000 -0.312 0.000 1.255 178 F CB -0.863 37.961 39.000 -0.294 0.000 0.997 178 F HN 0.130 nan 8.300 nan 0.000 0.479 179 D N -0.597 119.750 120.400 -0.089 0.000 2.117 179 D HA -0.184 4.455 4.640 -0.002 0.000 0.197 179 D C 2.197 178.350 176.300 -0.246 0.000 0.987 179 D CA 1.098 55.006 54.000 -0.153 0.000 0.829 179 D CB -0.467 40.244 40.800 -0.149 0.000 0.961 179 D HN 0.214 nan 8.370 nan 0.000 0.460 180 Q N -0.333 119.277 119.800 -0.317 0.000 2.119 180 Q HA -0.066 4.273 4.340 -0.002 0.000 0.201 180 Q C 1.862 177.507 176.000 -0.591 0.000 0.972 180 Q CA 1.111 56.612 55.803 -0.503 0.000 0.847 180 Q CB -0.079 28.337 28.738 -0.537 0.000 0.903 180 Q HN 0.106 nan 8.270 nan 0.000 0.433 181 M N -0.660 118.692 119.600 -0.412 0.000 2.132 181 M HA 0.028 4.507 4.480 -0.002 0.000 0.263 181 M C 2.108 178.251 176.300 -0.262 0.000 1.065 181 M CA 1.576 56.696 55.300 -0.299 0.000 1.122 181 M CB -1.510 30.948 32.600 -0.236 0.000 1.365 181 M HN 0.327 nan 8.290 nan 0.000 0.411 182 A N -0.005 122.659 122.820 -0.259 0.000 1.969 182 A HA 0.099 4.418 4.320 -0.002 0.000 0.218 182 A C 2.354 179.766 177.584 -0.286 0.000 1.169 182 A CA 1.798 53.698 52.037 -0.228 0.000 0.635 182 A CB -0.752 18.141 19.000 -0.178 0.000 0.810 182 A HN 0.467 nan 8.150 nan 0.000 0.445 183 A N -0.877 121.749 122.820 -0.323 0.000 2.067 183 A HA 0.118 4.438 4.320 -0.002 0.000 0.217 183 A C 1.891 179.212 177.584 -0.437 0.000 1.156 183 A CA 1.432 53.252 52.037 -0.361 0.000 0.683 183 A CB -0.288 18.525 19.000 -0.313 0.000 0.808 183 A HN 0.373 nan 8.150 nan 0.000 0.455 184 S N -0.304 115.169 115.700 -0.378 0.000 2.582 184 S HA 0.172 4.641 4.470 -0.002 0.000 0.234 184 S C -0.096 174.498 174.600 -0.010 0.000 0.961 184 S CA -0.265 57.828 58.200 -0.178 0.000 0.953 184 S CB -0.326 62.792 63.200 -0.137 0.000 0.800 184 S HN 0.654 nan 8.310 nan 0.000 0.471 185 H N -0.730 118.311 119.070 -0.050 0.000 2.862 185 H HA -0.120 4.435 4.556 -0.001 0.000 0.290 185 H C -0.151 175.141 175.328 -0.060 0.000 1.211 185 H CA 0.388 56.405 56.048 -0.051 0.000 1.140 185 H CB -2.408 27.336 29.762 -0.031 0.000 1.341 185 H HN 0.232 nan 8.280 nan 0.000 0.392 186 V N 0.571 120.482 119.914 -0.006 0.000 2.686 186 V HA 0.070 4.189 4.120 -0.002 0.000 0.295 186 V C 1.337 177.338 176.094 -0.155 0.000 1.055 186 V CA 0.758 63.037 62.300 -0.035 0.000 1.050 186 V CB 1.872 33.702 31.823 0.012 0.000 0.984 186 V HN 0.354 nan 8.190 nan 0.000 0.482 187 S N 1.870 117.386 115.700 -0.307 0.000 2.460 187 S HA 0.225 4.694 4.470 -0.002 0.000 0.226 187 S C -0.216 174.093 174.600 -0.486 0.000 1.057 187 S CA 0.497 58.375 58.200 -0.536 0.000 0.948 187 S CB 0.136 62.729 63.200 -1.012 0.000 0.822 187 S HN 0.668 nan 8.310 nan 0.000 0.512 188 Y N 0.740 121.006 120.300 -0.057 0.000 2.446 188 Y HA 0.642 5.191 4.550 -0.002 0.000 0.345 188 Y C -0.350 175.488 175.900 -0.104 0.000 0.984 188 Y CA -1.741 56.303 58.100 -0.093 0.000 1.058 188 Y CB 0.686 39.087 38.460 -0.098 0.000 1.220 188 Y HN -0.072 nan 8.280 nan 0.000 0.455 189 I N 2.684 123.263 120.570 0.015 0.000 2.433 189 I HA 0.395 4.564 4.170 -0.002 0.000 0.292 189 I C -0.250 175.853 176.117 -0.023 0.000 1.001 189 I CA -0.999 60.260 61.300 -0.067 0.000 1.119 189 I CB 1.841 39.675 38.000 -0.278 0.000 1.289 189 I HN 0.638 nan 8.210 nan 0.000 0.438 190 R N 6.813 127.325 120.500 0.021 0.000 2.215 190 R HA 0.479 4.818 4.340 -0.002 0.000 0.336 190 R C -1.068 175.332 176.300 0.168 0.000 0.996 190 R CA -0.585 55.560 56.100 0.075 0.000 0.847 190 R CB 0.719 31.053 30.300 0.056 0.000 1.127 190 R HN 0.587 nan 8.270 nan 0.000 0.465 191 L N 4.854 126.182 121.223 0.174 0.000 2.404 191 L HA 0.113 4.452 4.340 -0.002 0.000 0.277 191 L C 0.057 177.089 176.870 0.269 0.000 1.184 191 L CA -0.300 54.669 54.840 0.215 0.000 1.013 191 L CB 0.215 42.392 42.059 0.198 0.000 1.318 191 L HN 0.634 nan 8.230 nan 0.000 0.435 192 D N 3.349 123.934 120.400 0.309 0.000 2.450 192 D HA 0.222 4.861 4.640 -0.002 0.000 0.247 192 D C 1.105 177.598 176.300 0.321 0.000 1.162 192 D CA 0.716 54.921 54.000 0.342 0.000 0.879 192 D CB 0.891 41.958 40.800 0.444 0.000 1.163 192 D HN 0.657 nan 8.370 nan 0.000 0.472 193 A N 2.711 125.767 122.820 0.394 0.000 2.790 193 A HA -0.243 4.076 4.320 -0.002 0.000 0.277 193 A C 1.779 179.688 177.584 0.542 0.000 1.435 193 A CA 0.927 53.325 52.037 0.602 0.000 0.877 193 A CB -2.041 17.374 19.000 0.692 0.000 1.007 193 A HN 0.675 nan 8.150 nan 0.000 0.613 194 V N -0.175 119.954 119.914 0.357 0.000 2.568 194 V HA -0.131 3.988 4.120 -0.002 0.000 0.253 194 V C 2.381 178.574 176.094 0.163 0.000 1.072 194 V CA 3.072 65.520 62.300 0.246 0.000 1.084 194 V CB -0.662 31.277 31.823 0.194 0.000 0.676 194 V HN 1.134 nan 8.190 nan 0.000 0.469 195 G N -1.791 107.084 108.800 0.124 0.000 2.470 195 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.220 195 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.220 195 G C 1.142 175.898 174.900 -0.240 0.000 1.121 195 G CA 0.991 45.931 45.100 -0.266 0.000 0.766 195 G HN 0.641 nan 8.290 nan 0.000 0.553 196 Y N 0.256 120.760 120.300 0.340 0.000 2.449 196 Y HA 0.263 4.812 4.550 -0.002 0.000 0.254 196 Y C 2.648 178.645 175.900 0.161 0.000 1.140 196 Y CA -0.278 58.016 58.100 0.323 0.000 1.272 196 Y CB 0.133 38.836 38.460 0.405 0.000 1.114 196 Y HN 0.143 nan 8.280 nan 0.000 0.525 197 G N 0.537 109.482 108.800 0.242 0.000 2.501 197 G HA2 0.030 3.989 3.960 -0.002 0.000 0.220 197 G HA3 0.030 3.989 3.960 -0.002 0.000 0.220 197 G C 0.514 175.437 174.900 0.038 0.000 1.114 197 G CA 0.726 45.916 45.100 0.150 0.000 0.757 197 G HN 0.325 nan 8.290 nan 0.000 0.559 198 A N -0.217 122.592 122.820 -0.017 0.000 2.343 198 A HA 0.749 5.068 4.320 -0.002 0.000 0.308 198 A C -0.841 176.655 177.584 -0.147 0.000 1.092 198 A CA -0.728 51.256 52.037 -0.089 0.000 0.751 198 A CB 1.462 20.407 19.000 -0.091 0.000 1.203 198 A HN 0.042 nan 8.150 nan 0.000 0.452 199 K N 1.485 121.742 120.400 -0.237 0.000 2.240 199 K HA 0.507 4.826 4.320 -0.002 0.000 0.271 199 K C -0.611 175.844 176.600 -0.240 0.000 1.018 199 K CA 0.050 56.139 56.287 -0.331 0.000 0.874 199 K CB 1.486 33.577 32.500 -0.682 0.000 1.098 199 K HN 0.721 nan 8.250 nan 0.000 0.458 200 E N 1.938 122.038 120.200 -0.167 0.000 2.220 200 E HA 0.432 4.781 4.350 -0.002 0.000 0.256 200 E C -1.075 175.469 176.600 -0.094 0.000 0.881 200 E CA -0.822 55.500 56.400 -0.130 0.000 0.766 200 E CB 1.137 30.777 29.700 -0.100 0.000 1.187 200 E HN 0.732 nan 8.360 nan 0.000 0.419 201 A N 2.771 125.488 122.820 -0.171 0.000 2.566 201 A HA 0.390 4.709 4.320 -0.002 0.000 0.245 201 A C 1.283 178.931 177.584 0.107 0.000 1.056 201 A CA 1.113 53.070 52.037 -0.133 0.000 0.757 201 A CB -0.322 18.546 19.000 -0.220 0.000 0.979 201 A HN 1.063 nan 8.150 nan 0.000 0.508 202 G N 1.601 110.571 108.800 0.284 0.000 2.217 202 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.246 202 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.246 202 G C 0.643 175.639 174.900 0.160 0.000 0.990 202 G CA 1.111 46.341 45.100 0.217 0.000 0.627 202 G HN 2.154 nan 8.290 nan 0.000 0.522 203 T N -2.018 112.623 114.554 0.146 0.000 2.889 203 T HA 0.677 5.026 4.350 -0.002 0.000 0.278 203 T C 1.782 176.585 174.700 0.171 0.000 0.995 203 T CA 0.945 63.112 62.100 0.112 0.000 0.966 203 T CB 1.342 70.233 68.868 0.039 0.000 1.237 203 T HN 1.087 nan 8.240 nan 0.000 0.591 204 S N -1.182 114.612 115.700 0.156 0.000 2.481 204 S HA -0.009 4.460 4.470 -0.002 0.000 0.231 204 S C 1.409 176.179 174.600 0.283 0.000 0.996 204 S CA 0.372 58.710 58.200 0.230 0.000 0.942 204 S CB -1.497 61.840 63.200 0.229 0.000 0.768 204 S HN 1.093 nan 8.310 nan 0.000 0.520 205 C N -0.411 119.005 119.300 0.193 0.000 4.392 205 C HA -0.159 4.300 4.460 -0.002 0.000 0.280 205 C C -0.129 174.974 174.990 0.188 0.000 1.381 205 C CA 0.611 59.730 59.018 0.168 0.000 1.871 205 C CB -3.100 24.807 27.740 0.278 0.000 1.323 205 C HN 0.794 nan 8.230 nan 0.000 0.772 206 F N -0.007 119.895 119.950 -0.080 0.000 2.562 206 F HA 0.673 5.199 4.527 -0.002 0.000 0.319 206 F C 0.323 175.967 175.800 -0.260 0.000 1.154 206 F CA -1.091 56.752 58.000 -0.261 0.000 0.931 206 F CB 0.614 39.377 39.000 -0.394 0.000 1.198 206 F HN 0.130 nan 8.300 nan 0.000 0.444 207 M N 3.710 122.814 119.600 -0.827 0.000 2.206 207 M HA -0.180 4.299 4.480 -0.002 0.000 0.197 207 M C 0.040 175.985 176.300 -0.591 0.000 0.375 207 M CA 1.347 56.273 55.300 -0.623 0.000 0.410 207 M CB -2.896 29.309 32.600 -0.658 0.000 1.204 207 M HN 0.687 nan 8.290 nan 0.000 0.932 208 T N -3.353 110.820 114.554 -0.636 0.000 2.897 208 T HA 0.609 4.958 4.350 -0.002 0.000 0.278 208 T C -1.693 172.392 174.700 -1.024 0.000 0.981 208 T CA -1.585 60.137 62.100 -0.630 0.000 0.973 208 T CB 1.879 70.559 68.868 -0.312 0.000 1.092 208 T HN -0.014 nan 8.240 nan 0.000 0.543 209 P HA -0.042 nan 4.420 nan 0.000 0.218 209 P C 1.424 178.539 177.300 -0.309 0.000 1.148 209 P CA 1.080 63.877 63.100 -0.504 0.000 0.822 209 P CB 0.092 31.675 31.700 -0.195 0.000 0.784 210 K N -0.871 119.372 120.400 -0.262 0.000 2.148 210 K HA -0.075 4.244 4.320 -0.002 0.000 0.204 210 K C 1.536 178.049 176.600 -0.145 0.000 1.050 210 K CA 1.466 57.655 56.287 -0.163 0.000 0.942 210 K CB -0.274 32.140 32.500 -0.144 0.000 0.724 210 K HN 0.096 nan 8.250 nan 0.000 0.446 211 T N 0.770 115.186 114.554 -0.231 0.000 2.821 211 T HA -0.073 4.276 4.350 -0.002 0.000 0.267 211 T C 1.410 176.136 174.700 0.043 0.000 1.046 211 T CA 0.865 62.882 62.100 -0.137 0.000 1.139 211 T CB -0.203 68.524 68.868 -0.235 0.000 0.871 211 T HN 0.089 nan 8.240 nan 0.000 0.454 212 F N 1.813 121.721 119.950 -0.071 0.000 2.171 212 F HA 0.112 4.638 4.527 -0.002 0.000 0.300 212 F C 2.281 178.057 175.800 -0.039 0.000 1.090 212 F CA 0.171 58.137 58.000 -0.056 0.000 1.293 212 F CB -0.753 38.215 39.000 -0.054 0.000 1.013 212 F HN 0.129 nan 8.300 nan 0.000 0.486 213 K N 0.338 120.816 120.400 0.130 0.000 2.057 213 K HA -0.169 4.150 4.320 -0.002 0.000 0.206 213 K C 2.164 178.781 176.600 0.027 0.000 1.050 213 K CA 0.886 57.200 56.287 0.045 0.000 0.935 213 K CB -0.371 32.120 32.500 -0.015 0.000 0.715 213 K HN 0.198 nan 8.250 nan 0.000 0.439 214 L N 1.608 122.852 121.223 0.035 0.000 2.017 214 L HA -0.111 4.228 4.340 -0.002 0.000 0.208 214 L C 1.942 178.884 176.870 0.121 0.000 1.073 214 L CA 1.533 56.412 54.840 0.065 0.000 0.745 214 L CB -0.301 41.799 42.059 0.067 0.000 0.894 214 L HN 0.202 nan 8.230 nan 0.000 0.432 215 I N -1.115 119.527 120.570 0.120 0.000 2.226 215 I HA -0.308 3.861 4.170 -0.002 0.000 0.245 215 I C 2.669 178.850 176.117 0.107 0.000 1.100 215 I CA 1.567 62.940 61.300 0.123 0.000 1.374 215 I CB -0.492 37.577 38.000 0.115 0.000 1.057 215 I HN 0.369 nan 8.210 nan 0.000 0.413 216 S N 0.424 116.175 115.700 0.085 0.000 2.368 216 S HA -0.190 4.279 4.470 -0.002 0.000 0.224 216 S C 2.235 176.881 174.600 0.078 0.000 1.029 216 S CA 1.287 59.524 58.200 0.061 0.000 0.988 216 S CB -0.182 63.041 63.200 0.039 0.000 0.838 216 S HN 0.298 nan 8.310 nan 0.000 0.462 217 R N 0.052 120.603 120.500 0.087 0.000 2.075 217 R HA 0.102 4.441 4.340 -0.002 0.000 0.232 217 R C 2.279 178.732 176.300 0.256 0.000 1.126 217 R CA 1.259 57.430 56.100 0.118 0.000 0.963 217 R CB -0.285 30.011 30.300 -0.007 0.000 0.858 217 R HN 0.422 nan 8.270 nan 0.000 0.435 218 L N -0.138 121.241 121.223 0.260 0.000 2.141 218 L HA -0.113 4.226 4.340 -0.002 0.000 0.209 218 L C 2.752 179.780 176.870 0.265 0.000 1.094 218 L CA 1.023 55.989 54.840 0.210 0.000 0.763 218 L CB -0.343 41.832 42.059 0.193 0.000 0.908 218 L HN 0.209 nan 8.230 nan 0.000 0.437 219 R N 0.337 120.951 120.500 0.190 0.000 2.075 219 R HA -0.203 4.136 4.340 -0.002 0.000 0.232 219 R C 2.215 178.596 176.300 0.134 0.000 1.126 219 R CA 1.593 57.780 56.100 0.145 0.000 0.963 219 R CB -0.085 30.265 30.300 0.084 0.000 0.858 219 R HN 0.346 nan 8.270 nan 0.000 0.435 220 E N 0.122 120.395 120.200 0.122 0.000 2.110 220 E HA -0.195 4.154 4.350 -0.002 0.000 0.193 220 E C 1.442 178.116 176.600 0.123 0.000 0.988 220 E CA 1.118 57.578 56.400 0.100 0.000 0.804 220 E CB 0.178 29.928 29.700 0.084 0.000 0.745 220 E HN 0.307 nan 8.360 nan 0.000 0.458 221 E N -0.406 119.897 120.200 0.171 0.000 2.208 221 E HA -0.089 4.260 4.350 -0.002 0.000 0.193 221 E C 1.932 178.698 176.600 0.277 0.000 0.988 221 E CA 0.895 57.399 56.400 0.174 0.000 0.828 221 E CB -0.189 29.532 29.700 0.033 0.000 0.763 221 E HN 0.415 nan 8.360 nan 0.000 0.478 222 G N 1.408 110.403 108.800 0.324 0.000 2.394 222 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.215 222 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.215 222 G C 1.827 176.760 174.900 0.056 0.000 1.165 222 G CA 1.201 46.399 45.100 0.162 0.000 0.784 222 G HN 0.294 nan 8.290 nan 0.000 0.535 223 V N 0.810 120.762 119.914 0.063 0.000 2.407 223 V HA -0.092 4.027 4.120 -0.002 0.000 0.248 223 V C 2.501 178.609 176.094 0.023 0.000 1.055 223 V CA 2.420 64.738 62.300 0.031 0.000 1.049 223 V CB -0.669 31.171 31.823 0.028 0.000 0.662 223 V HN 0.595 nan 8.190 nan 0.000 0.455 224 K N 0.478 120.902 120.400 0.039 0.000 2.439 224 K HA -0.019 4.300 4.320 -0.002 0.000 0.197 224 K C 1.964 178.570 176.600 0.010 0.000 1.041 224 K CA 1.191 57.493 56.287 0.025 0.000 0.970 224 K CB -0.260 32.260 32.500 0.033 0.000 0.773 224 K HN 0.451 nan 8.250 nan 0.000 0.479 225 R N -0.109 120.396 120.500 0.009 0.000 2.397 225 R HA 0.128 4.468 4.340 -0.002 0.000 0.241 225 R C 0.367 176.637 176.300 -0.050 0.000 0.914 225 R CA 0.384 56.470 56.100 -0.022 0.000 1.071 225 R CB 0.936 31.226 30.300 -0.015 0.000 1.116 225 R HN 0.466 nan 8.270 nan 0.000 0.524 226 G N 1.544 110.322 108.800 -0.036 0.000 2.147 226 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.244 226 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.244 226 G C -0.123 174.740 174.900 -0.063 0.000 1.005 226 G CA -0.083 44.991 45.100 -0.043 0.000 0.713 226 G HN 0.144 nan 8.290 nan 0.000 0.515 227 L N 0.109 121.287 121.223 -0.076 0.000 2.317 227 L HA 0.586 4.925 4.340 -0.002 0.000 0.281 227 L C 0.505 177.344 176.870 -0.052 0.000 1.024 227 L CA -0.857 53.919 54.840 -0.107 0.000 0.810 227 L CB 1.501 43.425 42.059 -0.226 0.000 1.240 227 L HN 0.140 nan 8.230 nan 0.000 0.427 228 E N 2.296 122.502 120.200 0.011 0.000 2.266 228 E HA 0.449 4.798 4.350 -0.002 0.000 0.277 228 E C -1.080 175.523 176.600 0.005 0.000 1.018 228 E CA -0.763 55.664 56.400 0.044 0.000 0.840 228 E CB 2.261 32.044 29.700 0.139 0.000 1.082 228 E HN 0.277 nan 8.360 nan 0.000 0.395 229 I N 2.898 123.459 120.570 -0.016 0.000 2.377 229 I HA 0.211 4.380 4.170 -0.002 0.000 0.293 229 I C -1.014 175.074 176.117 -0.048 0.000 0.987 229 I CA -0.488 60.800 61.300 -0.021 0.000 1.185 229 I CB 1.328 39.343 38.000 0.025 0.000 1.341 229 I HN 0.308 nan 8.210 nan 0.000 0.455 230 L N 8.825 130.016 121.223 -0.054 0.000 2.362 230 L HA 0.744 5.083 4.340 -0.002 0.000 0.275 230 L C -0.879 175.997 176.870 0.011 0.000 0.998 230 L CA -0.387 54.392 54.840 -0.101 0.000 0.820 230 L CB 1.407 43.327 42.059 -0.230 0.000 1.270 230 L HN 0.524 nan 8.230 nan 0.000 0.415 231 I N 1.300 121.894 120.570 0.040 0.000 2.530 231 I HA 0.801 4.970 4.170 -0.002 0.000 0.297 231 I C -0.903 175.374 176.117 0.268 0.000 1.011 231 I CA -0.664 60.727 61.300 0.151 0.000 1.107 231 I CB 2.046 40.114 38.000 0.114 0.000 1.285 231 I HN 0.758 nan 8.210 nan 0.000 0.436 232 E N 5.137 125.557 120.200 0.368 0.000 2.175 232 E HA 0.635 4.984 4.350 -0.002 0.000 0.278 232 E C -1.264 175.565 176.600 0.382 0.000 0.969 232 E CA -0.810 55.852 56.400 0.437 0.000 0.796 232 E CB 2.002 31.936 29.700 0.389 0.000 1.104 232 E HN 0.479 nan 8.360 nan 0.000 0.395 233 V N 3.877 124.030 119.914 0.398 0.000 2.419 233 V HA 0.191 4.310 4.120 -0.002 0.000 0.287 233 V C -0.850 175.511 176.094 0.444 0.000 1.017 233 V CA -0.845 61.695 62.300 0.400 0.000 0.844 233 V CB 0.949 32.927 31.823 0.258 0.000 1.011 233 V HN 0.740 nan 8.190 nan 0.000 0.429 234 H N 4.001 123.355 119.070 0.472 0.000 2.787 234 H HA 0.673 5.228 4.556 -0.002 0.000 0.275 234 H C 0.293 175.825 175.328 0.341 0.000 1.183 234 H CA 0.281 56.453 56.048 0.207 0.000 1.290 234 H CB 1.509 31.231 29.762 -0.066 0.000 1.438 234 H HN 0.849 nan 8.280 nan 0.000 0.487 235 S N 2.137 118.100 115.700 0.438 0.000 2.800 235 S HA 0.142 4.611 4.470 -0.002 0.000 0.293 235 S C -1.001 173.837 174.600 0.398 0.000 1.209 235 S CA -0.996 57.472 58.200 0.446 0.000 0.884 235 S CB 1.413 64.910 63.200 0.494 0.000 1.244 235 S HN 0.299 nan 8.310 nan 0.000 0.540 236 Y N 2.657 123.117 120.300 0.267 0.000 2.620 236 Y HA 0.194 4.742 4.550 -0.002 0.000 0.330 236 Y C 1.625 177.637 175.900 0.188 0.000 1.186 236 Y CA -0.516 57.713 58.100 0.215 0.000 1.467 236 Y CB 0.083 38.634 38.460 0.152 0.000 1.262 236 Y HN 0.789 nan 8.280 nan 0.000 0.550 237 Y N 3.006 123.110 120.300 -0.327 0.000 2.228 237 Y HA -0.277 4.272 4.550 -0.001 0.000 0.285 237 Y C 1.621 177.458 175.900 -0.105 0.000 1.178 237 Y CA 1.922 59.899 58.100 -0.205 0.000 1.202 237 Y CB -0.350 37.963 38.460 -0.244 0.000 0.974 237 Y HN 0.539 nan 8.280 nan 0.000 0.527 238 K N 0.657 120.529 120.400 -0.879 0.000 2.211 238 K HA -0.081 4.238 4.320 -0.002 0.000 0.203 238 K C 1.913 178.462 176.600 -0.085 0.000 1.050 238 K CA 1.426 57.438 56.287 -0.459 0.000 0.945 238 K CB -0.107 32.124 32.500 -0.448 0.000 0.732 238 K HN 0.423 nan 8.250 nan 0.000 0.451 239 K N 0.509 120.921 120.400 0.021 0.000 2.217 239 K HA -0.164 4.155 4.320 -0.002 0.000 0.202 239 K C 2.153 178.800 176.600 0.078 0.000 1.051 239 K CA 0.965 57.308 56.287 0.093 0.000 0.952 239 K CB 0.087 32.682 32.500 0.159 0.000 0.736 239 K HN 0.012 nan 8.250 nan 0.000 0.453 240 Q N 0.909 120.775 119.800 0.111 0.000 2.083 240 Q HA -0.078 4.261 4.340 -0.002 0.000 0.198 240 Q C 1.830 177.884 176.000 0.091 0.000 0.969 240 Q CA 1.244 57.129 55.803 0.138 0.000 0.838 240 Q CB 0.092 28.969 28.738 0.232 0.000 0.900 240 Q HN 0.034 nan 8.270 nan 0.000 0.436 241 V N 0.809 120.777 119.914 0.090 0.000 2.427 241 V HA -0.201 3.918 4.120 -0.002 0.000 0.248 241 V C 2.260 178.338 176.094 -0.026 0.000 1.051 241 V CA 2.066 64.384 62.300 0.031 0.000 1.048 241 V CB -0.641 31.204 31.823 0.037 0.000 0.666 241 V HN 0.502 nan 8.190 nan 0.000 0.456 242 E N 0.019 120.201 120.200 -0.030 0.000 2.031 242 E HA -0.261 4.088 4.350 -0.002 0.000 0.193 242 E C 2.131 178.634 176.600 -0.163 0.000 0.994 242 E CA 1.745 58.100 56.400 -0.075 0.000 0.800 242 E CB -0.124 29.557 29.700 -0.032 0.000 0.752 242 E HN 0.482 nan 8.360 nan 0.000 0.447 243 I N 0.786 121.262 120.570 -0.156 0.000 2.676 243 I HA -0.068 4.101 4.170 -0.002 0.000 0.259 243 I C 1.993 178.019 176.117 -0.152 0.000 1.194 243 I CA 1.015 62.181 61.300 -0.225 0.000 1.473 243 I CB -0.225 37.687 38.000 -0.146 0.000 1.096 243 I HN 0.167 nan 8.210 nan 0.000 0.443 244 A N -0.056 122.706 122.820 -0.097 0.000 1.948 244 A HA -0.259 4.060 4.320 -0.002 0.000 0.220 244 A C 2.481 180.006 177.584 -0.097 0.000 1.177 244 A CA 2.212 54.199 52.037 -0.083 0.000 0.636 244 A CB -1.224 17.736 19.000 -0.067 0.000 0.815 244 A HN 0.594 nan 8.150 nan 0.000 0.449 245 S N -0.578 115.057 115.700 -0.108 0.000 2.481 245 S HA -0.052 4.417 4.470 -0.002 0.000 0.231 245 S C 1.491 176.026 174.600 -0.108 0.000 0.996 245 S CA 1.264 59.404 58.200 -0.101 0.000 0.942 245 S CB -0.178 62.964 63.200 -0.097 0.000 0.768 245 S HN 0.653 nan 8.310 nan 0.000 0.520 246 K N 0.825 121.142 120.400 -0.138 0.000 2.352 246 K HA 0.253 4.572 4.320 -0.002 0.000 0.194 246 K C 0.541 177.086 176.600 -0.092 0.000 1.038 246 K CA 0.344 56.549 56.287 -0.135 0.000 1.023 246 K CB 0.678 33.046 32.500 -0.221 0.000 0.840 246 K HN 0.488 nan 8.250 nan 0.000 0.519 247 V N -2.289 117.575 119.914 -0.083 0.000 3.158 247 V HA 0.305 4.424 4.120 -0.002 0.000 0.315 247 V C 0.365 176.422 176.094 -0.063 0.000 1.148 247 V CA -0.874 61.391 62.300 -0.058 0.000 1.042 247 V CB 1.672 33.467 31.823 -0.047 0.000 1.101 247 V HN -0.181 nan 8.190 nan 0.000 0.448 248 D N 0.315 120.680 120.400 -0.058 0.000 2.084 248 D HA 0.046 4.685 4.640 -0.002 0.000 0.196 248 D C 0.623 176.860 176.300 -0.105 0.000 0.985 248 D CA 1.601 55.557 54.000 -0.073 0.000 0.826 248 D CB 0.132 40.892 40.800 -0.066 0.000 0.978 248 D HN 0.436 nan 8.370 nan 0.000 0.456 249 R N -0.360 120.066 120.500 -0.123 0.000 2.740 249 R HA 0.536 4.875 4.340 -0.002 0.000 0.273 249 R C -0.677 175.529 176.300 -0.157 0.000 0.998 249 R CA -0.750 55.249 56.100 -0.168 0.000 0.900 249 R CB 2.464 32.616 30.300 -0.247 0.000 1.223 249 R HN -0.066 nan 8.270 nan 0.000 0.466 250 V N -1.287 118.524 119.914 -0.172 0.000 3.007 250 V HA 0.590 4.709 4.120 -0.002 0.000 0.311 250 V C -0.802 175.163 176.094 -0.214 0.000 1.120 250 V CA -1.172 61.050 62.300 -0.130 0.000 0.980 250 V CB 1.795 33.585 31.823 -0.055 0.000 1.033 250 V HN 0.589 nan 8.190 nan 0.000 0.429 251 Y N 0.494 120.575 120.300 -0.365 0.000 2.301 251 Y HA 0.467 5.016 4.550 -0.002 0.000 0.328 251 Y C 0.607 176.176 175.900 -0.551 0.000 1.242 251 Y CA 0.330 58.054 58.100 -0.626 0.000 1.323 251 Y CB 0.958 38.581 38.460 -1.394 0.000 1.266 251 Y HN 0.798 nan 8.280 nan 0.000 0.527 252 D N 2.238 122.520 120.400 -0.196 0.000 2.443 252 D HA 0.119 4.758 4.640 -0.002 0.000 0.221 252 D C -0.479 175.805 176.300 -0.028 0.000 1.097 252 D CA -0.048 53.964 54.000 0.020 0.000 0.865 252 D CB 0.045 40.934 40.800 0.148 0.000 1.034 252 D HN 0.351 nan 8.370 nan 0.000 0.511 253 F N 1.834 121.823 119.950 0.065 0.000 2.749 253 F HA 0.260 4.786 4.527 -0.002 0.000 0.300 253 F C 2.172 177.896 175.800 -0.127 0.000 1.103 253 F CA -0.105 57.876 58.000 -0.031 0.000 1.342 253 F CB -0.195 38.761 39.000 -0.075 0.000 1.098 253 F HN 0.483 nan 8.300 nan 0.000 0.586 254 A N -0.207 122.528 122.820 -0.141 0.000 1.930 254 A HA -0.046 4.273 4.320 -0.002 0.000 0.215 254 A C 2.105 179.423 177.584 -0.442 0.000 1.176 254 A CA 0.857 52.562 52.037 -0.552 0.000 0.632 254 A CB -0.802 17.277 19.000 -1.535 0.000 0.819 254 A HN 0.275 nan 8.150 nan 0.000 0.445 255 L N 0.582 121.648 121.223 -0.261 0.000 2.012 255 L HA -0.072 4.267 4.340 -0.002 0.000 0.210 255 L C -0.768 176.116 176.870 0.024 0.000 1.073 255 L CA 2.358 57.166 54.840 -0.054 0.000 0.748 255 L CB -1.105 41.015 42.059 0.102 0.000 0.891 255 L HN 0.156 nan 8.230 nan 0.000 0.431 256 P HA -0.149 nan 4.420 nan 0.000 0.213 256 P C -1.413 176.043 177.300 0.260 0.000 1.170 256 P CA 2.413 65.620 63.100 0.178 0.000 0.902 256 P CB -1.367 30.438 31.700 0.176 0.000 0.789 257 P HA -0.034 nan 4.420 nan 0.000 0.225 257 P C 1.592 178.940 177.300 0.081 0.000 1.156 257 P CA 1.100 64.250 63.100 0.082 0.000 0.787 257 P CB -0.334 31.370 31.700 0.007 0.000 0.802 258 L N -0.911 120.341 121.223 0.049 0.000 2.141 258 L HA -0.079 4.260 4.340 -0.002 0.000 0.209 258 L C 2.673 179.667 176.870 0.206 0.000 1.094 258 L CA 1.029 55.926 54.840 0.096 0.000 0.763 258 L CB -0.691 41.379 42.059 0.018 0.000 0.908 258 L HN -0.073 nan 8.230 nan 0.000 0.437 259 L N -0.813 120.527 121.223 0.196 0.000 2.240 259 L HA -0.146 4.193 4.340 -0.002 0.000 0.211 259 L C 2.369 179.367 176.870 0.213 0.000 1.106 259 L CA 0.669 55.651 54.840 0.237 0.000 0.793 259 L CB -0.169 42.015 42.059 0.208 0.000 0.927 259 L HN 0.269 nan 8.230 nan 0.000 0.446 260 L N -0.959 120.364 121.223 0.166 0.000 2.141 260 L HA -0.227 4.112 4.340 -0.002 0.000 0.209 260 L C 2.612 179.516 176.870 0.057 0.000 1.094 260 L CA 1.005 55.871 54.840 0.044 0.000 0.763 260 L CB -0.549 41.489 42.059 -0.034 0.000 0.908 260 L HN 0.338 nan 8.230 nan 0.000 0.437 261 H N 0.186 119.270 119.070 0.022 0.000 2.299 261 H HA -0.087 4.468 4.556 -0.002 0.000 0.302 261 H C 2.148 177.491 175.328 0.024 0.000 1.078 261 H CA 1.581 57.640 56.048 0.019 0.000 1.323 261 H CB 0.025 29.811 29.762 0.040 0.000 1.381 261 H HN 0.213 nan 8.280 nan 0.000 0.498 262 A N 0.610 123.433 122.820 0.005 0.000 1.908 262 A HA -0.113 4.206 4.320 -0.002 0.000 0.218 262 A C 2.474 179.976 177.584 -0.137 0.000 1.181 262 A CA 1.733 53.751 52.037 -0.032 0.000 0.627 262 A CB -0.928 18.235 19.000 0.272 0.000 0.818 262 A HN 0.491 nan 8.150 nan 0.000 0.445 263 L N -1.007 120.169 121.223 -0.077 0.000 2.313 263 L HA -0.032 4.307 4.340 -0.002 0.000 0.214 263 L C 2.689 179.370 176.870 -0.315 0.000 1.119 263 L CA 1.133 55.814 54.840 -0.264 0.000 0.809 263 L CB -0.101 41.805 42.059 -0.255 0.000 0.933 263 L HN 0.468 nan 8.230 nan 0.000 0.449 264 S N -1.150 114.423 115.700 -0.212 0.000 2.456 264 S HA -0.082 4.387 4.470 -0.002 0.000 0.224 264 S C 1.943 176.416 174.600 -0.211 0.000 1.035 264 S CA 1.294 59.393 58.200 -0.168 0.000 0.940 264 S CB 0.030 63.165 63.200 -0.109 0.000 0.799 264 S HN 0.566 nan 8.310 nan 0.000 0.508 265 T N -3.708 110.648 114.554 -0.330 0.000 3.038 265 T HA 0.493 4.842 4.350 -0.002 0.000 0.244 265 T C 1.604 175.987 174.700 -0.528 0.000 1.016 265 T CA 1.039 62.881 62.100 -0.430 0.000 1.098 265 T CB 0.168 68.703 68.868 -0.556 0.000 0.954 265 T HN 0.819 nan 8.240 nan 0.000 0.469 266 G N 1.260 109.779 108.800 -0.468 0.000 2.218 266 G HA2 -0.156 3.804 3.960 -0.002 0.000 0.216 266 G HA3 -0.156 3.804 3.960 -0.002 0.000 0.216 266 G C -0.139 174.586 174.900 -0.292 0.000 0.994 266 G CA -0.176 44.694 45.100 -0.383 0.000 0.637 266 G HN 0.714 nan 8.290 nan 0.000 0.505 267 H N 1.058 120.029 119.070 -0.164 0.000 2.819 267 H HA 0.414 4.969 4.556 -0.002 0.000 0.303 267 H C 1.559 176.892 175.328 0.008 0.000 1.058 267 H CA 0.663 56.672 56.048 -0.065 0.000 1.471 267 H CB 1.451 31.206 29.762 -0.011 0.000 1.480 267 H HN 0.562 nan 8.280 nan 0.000 0.517 268 V N 0.939 120.955 119.914 0.169 0.000 3.621 268 V HA 0.034 4.153 4.120 -0.002 0.000 0.285 268 V C 1.828 178.059 176.094 0.229 0.000 1.346 268 V CA 0.397 62.821 62.300 0.206 0.000 1.104 268 V CB 0.288 32.212 31.823 0.167 0.000 0.913 268 V HN 0.483 nan 8.190 nan 0.000 0.432 269 E N 2.920 123.238 120.200 0.195 0.000 2.058 269 E HA -0.113 4.236 4.350 -0.002 0.000 0.194 269 E C -0.130 176.602 176.600 0.219 0.000 0.997 269 E CA 2.521 59.025 56.400 0.172 0.000 0.801 269 E CB -1.565 28.190 29.700 0.092 0.000 0.746 269 E HN 0.491 nan 8.360 nan 0.000 0.450 270 P HA -0.090 nan 4.420 nan 0.000 0.218 270 P C 1.331 178.795 177.300 0.274 0.000 1.149 270 P CA 1.059 64.299 63.100 0.234 0.000 0.817 270 P CB 0.101 31.918 31.700 0.194 0.000 0.785 271 V N -0.131 119.962 119.914 0.298 0.000 2.548 271 V HA -0.171 3.948 4.120 -0.002 0.000 0.249 271 V C 2.373 178.649 176.094 0.303 0.000 1.055 271 V CA 2.030 64.530 62.300 0.333 0.000 1.065 271 V CB -1.596 30.464 31.823 0.394 0.000 0.681 271 V HN 0.094 nan 8.190 nan 0.000 0.462 272 A N -0.369 122.613 122.820 0.269 0.000 1.929 272 A HA -0.242 4.077 4.320 -0.002 0.000 0.216 272 A C 2.149 179.869 177.584 0.226 0.000 1.176 272 A CA 1.964 54.132 52.037 0.218 0.000 0.628 272 A CB -0.726 18.450 19.000 0.293 0.000 0.816 272 A HN 0.673 nan 8.150 nan 0.000 0.444 273 H N -1.779 117.396 119.070 0.174 0.000 2.357 273 H HA -0.154 4.401 4.556 -0.002 0.000 0.301 273 H C 1.856 177.285 175.328 0.168 0.000 1.082 273 H CA 1.685 57.830 56.048 0.161 0.000 1.342 273 H CB -0.446 29.400 29.762 0.141 0.000 1.389 273 H HN 0.681 nan 8.280 nan 0.000 0.511 274 W N 1.006 122.231 121.300 -0.126 0.000 2.388 274 W HA -0.170 4.489 4.660 -0.002 0.000 0.294 274 W C 1.312 177.757 176.519 -0.123 0.000 1.212 274 W CA 1.742 58.974 57.345 -0.189 0.000 1.271 274 W CB -0.155 29.239 29.460 -0.109 0.000 1.126 274 W HN 0.211 nan 8.180 nan 0.000 0.535 275 T N 0.428 114.888 114.554 -0.157 0.000 2.833 275 T HA -0.244 4.105 4.350 -0.002 0.000 0.269 275 T C 1.085 175.630 174.700 -0.259 0.000 1.054 275 T CA 1.984 63.912 62.100 -0.288 0.000 1.135 275 T CB -0.463 68.187 68.868 -0.363 0.000 0.869 275 T HN 0.102 nan 8.240 nan 0.000 0.466 276 D N 1.169 121.488 120.400 -0.135 0.000 2.137 276 D HA -0.006 4.633 4.640 -0.002 0.000 0.202 276 D C 1.956 178.208 176.300 -0.081 0.000 0.970 276 D CA 0.627 54.648 54.000 0.036 0.000 0.837 276 D CB -0.098 40.824 40.800 0.204 0.000 0.981 276 D HN 0.584 nan 8.370 nan 0.000 0.475 277 I N -1.365 119.068 120.570 -0.228 0.000 3.645 277 I HA 0.207 4.376 4.170 -0.002 0.000 0.300 277 I C 0.692 176.550 176.117 -0.431 0.000 1.260 277 I CA -0.443 60.711 61.300 -0.244 0.000 1.365 277 I CB -0.188 37.712 38.000 -0.167 0.000 1.077 277 I HN -0.190 nan 8.210 nan 0.000 0.439 278 R N 3.490 123.492 120.500 -0.830 0.000 2.679 278 R HA 0.289 4.628 4.340 -0.002 0.000 0.268 278 R C -2.347 173.622 176.300 -0.551 0.000 1.044 278 R CA -1.173 54.237 56.100 -1.149 0.000 1.105 278 R CB -0.858 28.414 30.300 -1.713 0.000 0.989 278 R HN 0.082 nan 8.270 nan 0.000 0.447 279 P HA 0.101 nan 4.420 nan 0.000 0.276 279 P C -0.954 176.220 177.300 -0.210 0.000 1.230 279 P CA -0.264 62.709 63.100 -0.211 0.000 0.776 279 P CB 0.760 32.386 31.700 -0.123 0.000 0.888 280 N N 1.258 119.857 118.700 -0.169 0.000 2.353 280 N HA -0.048 4.691 4.740 -0.002 0.000 0.185 280 N C 0.396 175.833 175.510 -0.121 0.000 1.098 280 N CA -0.062 52.896 53.050 -0.154 0.000 0.872 280 N CB -0.162 38.248 38.487 -0.129 0.000 0.970 280 N HN 0.456 nan 8.380 nan 0.000 0.467 281 N N 1.393 120.024 118.700 -0.115 0.000 3.245 281 N HA 0.208 4.947 4.740 -0.002 0.000 0.296 281 N C -0.881 174.543 175.510 -0.143 0.000 1.254 281 N CA -0.154 52.826 53.050 -0.116 0.000 1.190 281 N CB 0.300 38.726 38.487 -0.101 0.000 1.460 281 N HN -0.019 nan 8.380 nan 0.000 0.538 282 A N 0.008 122.734 122.820 -0.156 0.000 2.346 282 A HA 0.745 5.064 4.320 -0.002 0.000 0.313 282 A C -0.750 176.696 177.584 -0.229 0.000 1.140 282 A CA -0.728 51.202 52.037 -0.178 0.000 0.826 282 A CB 1.679 20.601 19.000 -0.131 0.000 1.332 282 A HN 0.184 nan 8.150 nan 0.000 0.457 283 V N 1.605 121.348 119.914 -0.285 0.000 2.407 283 V HA 0.478 4.597 4.120 -0.002 0.000 0.291 283 V C 0.253 176.227 176.094 -0.201 0.000 1.018 283 V CA -0.104 61.995 62.300 -0.334 0.000 0.842 283 V CB 1.499 32.957 31.823 -0.609 0.000 0.996 283 V HN 1.107 nan 8.190 nan 0.000 0.426 284 T N 3.048 117.532 114.554 -0.116 0.000 2.909 284 T HA 0.832 5.181 4.350 -0.002 0.000 0.286 284 T C -0.314 174.410 174.700 0.040 0.000 1.002 284 T CA -0.493 61.592 62.100 -0.025 0.000 1.074 284 T CB 1.730 70.591 68.868 -0.013 0.000 0.984 284 T HN 0.879 nan 8.240 nan 0.000 0.495 285 V N 0.676 120.633 119.914 0.073 0.000 3.202 285 V HA 0.628 4.747 4.120 -0.002 0.000 0.306 285 V C -0.176 175.914 176.094 -0.007 0.000 1.283 285 V CA -1.077 61.280 62.300 0.094 0.000 1.065 285 V CB 1.328 33.273 31.823 0.204 0.000 1.079 285 V HN 0.867 nan 8.190 nan 0.000 0.448 286 L N -0.300 120.863 121.223 -0.101 0.000 2.738 286 L HA 0.389 4.728 4.340 -0.002 0.000 0.175 286 L C 0.047 176.768 176.870 -0.248 0.000 1.125 286 L CA 0.403 54.982 54.840 -0.435 0.000 0.857 286 L CB 0.386 41.949 42.059 -0.827 0.000 1.300 286 L HN 0.982 nan 8.230 nan 0.000 0.499 287 D N -0.032 120.327 120.400 -0.069 0.000 2.272 287 D HA 0.453 5.092 4.640 -0.002 0.000 0.247 287 D C -0.209 176.103 176.300 0.019 0.000 0.990 287 D CA -0.251 53.788 54.000 0.066 0.000 0.931 287 D CB 1.787 42.718 40.800 0.218 0.000 1.195 287 D HN 0.136 nan 8.370 nan 0.000 0.477 288 T N -3.744 110.700 114.554 -0.183 0.000 2.693 288 T HA 0.274 4.623 4.350 -0.002 0.000 0.278 288 T C 1.064 175.238 174.700 -0.877 0.000 0.994 288 T CA -0.671 61.263 62.100 -0.277 0.000 1.033 288 T CB 0.844 69.666 68.868 -0.076 0.000 1.342 288 T HN 0.623 nan 8.240 nan 0.000 0.538 289 H N -0.452 118.230 119.070 -0.647 0.000 2.555 289 H HA 0.238 4.793 4.556 -0.002 0.000 0.269 289 H C -0.390 174.860 175.328 -0.130 0.000 0.988 289 H CA 0.161 55.946 56.048 -0.438 0.000 1.178 289 H CB -0.222 29.535 29.762 -0.010 0.000 1.373 289 H HN 0.454 nan 8.280 nan 0.000 0.588 290 D N 0.556 120.630 120.400 -0.543 0.000 2.567 290 D HA 0.355 4.994 4.640 -0.002 0.000 0.275 290 D C 0.919 177.081 176.300 -0.230 0.000 1.195 290 D CA -0.279 53.501 54.000 -0.367 0.000 1.087 290 D CB 0.684 41.199 40.800 -0.476 0.000 1.165 290 D HN 0.314 nan 8.370 nan 0.000 0.609 291 G N -0.522 108.164 108.800 -0.190 0.000 2.588 291 G HA2 0.449 4.408 3.960 -0.002 0.000 0.281 291 G HA3 0.449 4.408 3.960 -0.002 0.000 0.281 291 G C 0.052 174.857 174.900 -0.160 0.000 1.236 291 G CA -0.570 44.454 45.100 -0.127 0.000 0.969 291 G HN 0.365 nan 8.290 nan 0.000 0.504 292 I N 1.305 121.824 120.570 -0.084 0.000 2.436 292 I HA 0.190 4.359 4.170 -0.002 0.000 0.289 292 I C 1.324 177.357 176.117 -0.140 0.000 1.083 292 I CA -0.160 61.110 61.300 -0.051 0.000 1.372 292 I CB 0.567 38.584 38.000 0.029 0.000 1.408 292 I HN 0.430 nan 8.210 nan 0.000 0.516 293 G N 5.189 113.873 108.800 -0.193 0.000 2.343 293 G HA2 0.328 4.287 3.960 -0.002 0.000 0.254 293 G HA3 0.328 4.287 3.960 -0.002 0.000 0.254 293 G C 0.870 175.679 174.900 -0.152 0.000 1.277 293 G CA -0.399 44.536 45.100 -0.275 0.000 0.909 293 G HN 0.657 nan 8.290 nan 0.000 0.502 294 V N 1.895 121.713 119.914 -0.159 0.000 3.570 294 V HA 0.251 4.370 4.120 -0.002 0.000 0.257 294 V C 2.142 178.208 176.094 -0.046 0.000 1.272 294 V CA 0.404 62.653 62.300 -0.086 0.000 1.079 294 V CB -0.505 31.275 31.823 -0.071 0.000 0.829 294 V HN 0.665 nan 8.190 nan 0.000 0.454 295 I N 1.717 122.250 120.570 -0.062 0.000 2.830 295 I HA -0.119 4.050 4.170 -0.002 0.000 0.263 295 I C 1.664 177.845 176.117 0.106 0.000 1.230 295 I CA 1.488 62.813 61.300 0.042 0.000 1.480 295 I CB 0.026 38.059 38.000 0.055 0.000 1.095 295 I HN 0.314 nan 8.210 nan 0.000 0.455 296 D N 0.690 121.110 120.400 0.035 0.000 2.348 296 D HA -0.093 4.546 4.640 -0.002 0.000 0.216 296 D C 1.673 177.969 176.300 -0.008 0.000 0.970 296 D CA 1.284 55.323 54.000 0.064 0.000 0.889 296 D CB 0.117 40.951 40.800 0.058 0.000 0.912 296 D HN 0.617 nan 8.370 nan 0.000 0.524 297 I N -4.695 115.861 120.570 -0.024 0.000 4.592 297 I HA 0.373 4.542 4.170 -0.002 0.000 0.329 297 I C 1.293 177.419 176.117 0.015 0.000 1.309 297 I CA -0.431 60.809 61.300 -0.101 0.000 1.243 297 I CB 0.282 38.179 38.000 -0.171 0.000 1.241 297 I HN -0.154 nan 8.210 nan 0.000 0.434 298 G N 1.183 110.041 108.800 0.096 0.000 2.508 298 G HA2 0.461 4.420 3.960 -0.002 0.000 0.278 298 G HA3 0.461 4.420 3.960 -0.002 0.000 0.278 298 G C -0.376 174.709 174.900 0.309 0.000 1.389 298 G CA -0.318 44.869 45.100 0.145 0.000 1.050 298 G HN 0.228 nan 8.290 nan 0.000 0.522 299 S N -0.912 114.928 115.700 0.234 0.000 2.600 299 S HA 0.191 4.660 4.470 -0.002 0.000 0.265 299 S C 0.047 174.729 174.600 0.137 0.000 1.325 299 S CA -0.293 58.035 58.200 0.213 0.000 1.002 299 S CB 1.214 64.471 63.200 0.095 0.000 0.921 299 S HN 0.645 nan 8.310 nan 0.000 0.554 300 D N 0.537 120.848 120.400 -0.148 0.000 2.424 300 D HA 0.024 4.663 4.640 -0.002 0.000 0.244 300 D C 1.158 177.460 176.300 0.003 0.000 1.134 300 D CA 0.265 54.181 54.000 -0.140 0.000 0.881 300 D CB 0.568 41.093 40.800 -0.458 0.000 1.191 300 D HN 0.530 nan 8.370 nan 0.000 0.445 301 Q N 2.636 122.492 119.800 0.094 0.000 2.096 301 Q HA -0.161 4.178 4.340 -0.002 0.000 0.204 301 Q C 1.490 177.493 176.000 0.005 0.000 0.982 301 Q CA 1.325 57.137 55.803 0.015 0.000 0.850 301 Q CB 0.092 28.757 28.738 -0.121 0.000 0.901 301 Q HN 0.674 nan 8.270 nan 0.000 0.422 302 L N -0.430 120.829 121.223 0.061 0.000 2.102 302 L HA 0.061 4.400 4.340 -0.002 0.000 0.202 302 L C 0.723 177.601 176.870 0.014 0.000 1.076 302 L CA 0.338 55.209 54.840 0.051 0.000 0.761 302 L CB 0.168 42.294 42.059 0.113 0.000 0.921 302 L HN 0.078 nan 8.230 nan 0.000 0.444 303 D N -0.600 119.790 120.400 -0.016 0.000 2.453 303 D HA 0.152 4.791 4.640 -0.002 0.000 0.238 303 D C 0.661 176.917 176.300 -0.073 0.000 1.088 303 D CA -0.337 53.637 54.000 -0.043 0.000 0.854 303 D CB 1.561 42.328 40.800 -0.055 0.000 1.076 303 D HN -0.229 nan 8.370 nan 0.000 0.533 304 R N 1.622 122.100 120.500 -0.037 0.000 2.280 304 R HA -0.053 4.286 4.340 -0.002 0.000 0.207 304 R C 1.795 178.085 176.300 -0.016 0.000 1.043 304 R CA 1.353 57.439 56.100 -0.024 0.000 1.006 304 R CB -0.145 30.152 30.300 -0.006 0.000 0.885 304 R HN 0.400 nan 8.270 nan 0.000 0.467 305 S N -0.739 114.950 115.700 -0.019 0.000 2.428 305 S HA 0.000 4.469 4.470 -0.002 0.000 0.230 305 S C 0.745 175.350 174.600 0.009 0.000 1.014 305 S CA 0.243 58.444 58.200 0.002 0.000 0.957 305 S CB -0.200 63.004 63.200 0.006 0.000 0.784 305 S HN 0.215 nan 8.310 nan 0.000 0.499 306 L N 3.112 124.305 121.223 -0.051 0.000 2.363 306 L HA 0.311 4.650 4.340 -0.002 0.000 0.286 306 L C -0.034 176.862 176.870 0.043 0.000 1.106 306 L CA -0.500 54.307 54.840 -0.056 0.000 0.859 306 L CB 0.228 42.088 42.059 -0.331 0.000 1.223 306 L HN 0.054 nan 8.230 nan 0.000 0.446 307 K N 2.278 122.811 120.400 0.222 0.000 2.202 307 K HA 0.391 4.710 4.320 -0.002 0.000 0.264 307 K C 0.596 177.519 176.600 0.538 0.000 1.010 307 K CA -0.285 56.179 56.287 0.295 0.000 0.940 307 K CB 1.131 33.747 32.500 0.193 0.000 0.983 307 K HN 0.549 nan 8.250 nan 0.000 0.475 308 G N 0.507 109.562 108.800 0.425 0.000 2.489 308 G HA2 0.202 4.162 3.960 -0.002 0.000 0.271 308 G HA3 0.202 4.162 3.960 -0.002 0.000 0.271 308 G C 0.918 175.867 174.900 0.082 0.000 1.427 308 G CA -0.554 44.768 45.100 0.371 0.000 1.057 308 G HN 0.448 nan 8.290 nan 0.000 0.532 309 L N -0.831 120.259 121.223 -0.222 0.000 2.313 309 L HA 0.144 4.483 4.340 -0.002 0.000 0.214 309 L C 0.542 177.354 176.870 -0.095 0.000 1.119 309 L CA 0.341 55.016 54.840 -0.274 0.000 0.809 309 L CB -0.256 41.535 42.059 -0.447 0.000 0.933 309 L HN 0.287 nan 8.230 nan 0.000 0.449 310 V N -5.361 114.494 119.914 -0.098 0.000 2.876 310 V HA 0.579 4.698 4.120 -0.002 0.000 0.312 310 V C -2.673 173.390 176.094 -0.050 0.000 1.085 310 V CA -2.521 59.710 62.300 -0.115 0.000 0.945 310 V CB 1.174 32.828 31.823 -0.282 0.000 1.017 310 V HN -0.209 nan 8.190 nan 0.000 0.428 311 P HA 0.194 nan 4.420 nan 0.000 0.269 311 P C 0.152 177.453 177.300 0.001 0.000 1.217 311 P CA 0.031 63.134 63.100 0.005 0.000 0.783 311 P CB 0.487 32.192 31.700 0.009 0.000 0.898 312 D N 0.694 121.107 120.400 0.022 0.000 2.182 312 D HA -0.187 4.452 4.640 -0.002 0.000 0.201 312 D C 1.635 177.941 176.300 0.011 0.000 0.986 312 D CA 1.383 55.395 54.000 0.020 0.000 0.847 312 D CB -0.165 40.652 40.800 0.029 0.000 0.942 312 D HN 0.652 nan 8.370 nan 0.000 0.467 313 E N 0.325 120.533 120.200 0.013 0.000 2.152 313 E HA -0.136 4.213 4.350 -0.002 0.000 0.192 313 E C 1.190 177.800 176.600 0.017 0.000 0.983 313 E CA 0.905 57.315 56.400 0.017 0.000 0.818 313 E CB -0.046 29.668 29.700 0.024 0.000 0.758 313 E HN 0.039 nan 8.360 nan 0.000 0.467 314 D N 0.796 121.199 120.400 0.005 0.000 2.183 314 D HA -0.065 4.574 4.640 -0.002 0.000 0.203 314 D C 2.099 178.379 176.300 -0.033 0.000 0.969 314 D CA 0.827 54.825 54.000 -0.003 0.000 0.842 314 D CB 0.271 41.022 40.800 -0.081 0.000 0.957 314 D HN 0.138 nan 8.370 nan 0.000 0.484 315 V N 0.797 120.684 119.914 -0.045 0.000 2.453 315 V HA -0.189 3.930 4.120 -0.002 0.000 0.247 315 V C 2.071 178.148 176.094 -0.029 0.000 1.048 315 V CA 1.575 63.849 62.300 -0.043 0.000 1.049 315 V CB -0.383 31.423 31.823 -0.028 0.000 0.672 315 V HN 0.062 nan 8.190 nan 0.000 0.457 316 D N 0.427 120.819 120.400 -0.013 0.000 2.144 316 D HA -0.166 4.473 4.640 -0.002 0.000 0.200 316 D C 1.936 178.228 176.300 -0.013 0.000 0.978 316 D CA 1.231 55.225 54.000 -0.008 0.000 0.833 316 D CB -0.066 40.737 40.800 0.005 0.000 0.961 316 D HN 0.317 nan 8.370 nan 0.000 0.470 317 N N -0.088 118.612 118.700 0.001 0.000 2.270 317 N HA -0.067 4.672 4.740 -0.002 0.000 0.181 317 N C 1.762 177.267 175.510 -0.009 0.000 1.016 317 N CA 0.230 53.285 53.050 0.008 0.000 0.870 317 N CB -0.289 38.223 38.487 0.041 0.000 0.979 317 N HN 0.300 nan 8.380 nan 0.000 0.431 318 L N 0.359 121.577 121.223 -0.008 0.000 2.056 318 L HA -0.097 4.242 4.340 -0.002 0.000 0.207 318 L C 1.740 178.544 176.870 -0.108 0.000 1.078 318 L CA 0.966 55.791 54.840 -0.025 0.000 0.749 318 L CB -0.084 41.968 42.059 -0.013 0.000 0.901 318 L HN -0.100 nan 8.230 nan 0.000 0.433 319 V N 0.257 120.086 119.914 -0.142 0.000 2.358 319 V HA -0.233 3.886 4.120 -0.002 0.000 0.246 319 V C 2.176 178.010 176.094 -0.434 0.000 1.047 319 V CA 1.806 63.933 62.300 -0.289 0.000 1.035 319 V CB -0.860 30.843 31.823 -0.200 0.000 0.658 319 V HN 0.511 nan 8.190 nan 0.000 0.452 320 N N 0.011 118.599 118.700 -0.187 0.000 2.331 320 N HA -0.101 4.638 4.740 -0.002 0.000 0.180 320 N C 1.871 177.339 175.510 -0.070 0.000 1.019 320 N CA 1.631 54.636 53.050 -0.075 0.000 0.881 320 N CB -0.299 38.189 38.487 0.001 0.000 0.972 320 N HN 0.453 nan 8.380 nan 0.000 0.435 321 T N 1.238 115.735 114.554 -0.095 0.000 2.857 321 T HA 0.122 4.471 4.350 -0.002 0.000 0.266 321 T C 2.094 176.729 174.700 -0.108 0.000 1.048 321 T CA 0.375 62.427 62.100 -0.080 0.000 1.139 321 T CB 0.063 68.893 68.868 -0.064 0.000 0.874 321 T HN 0.151 nan 8.240 nan 0.000 0.455 322 I N 0.625 121.096 120.570 -0.164 0.000 2.226 322 I HA -0.195 3.974 4.170 -0.002 0.000 0.245 322 I C 2.554 178.629 176.117 -0.070 0.000 1.100 322 I CA 1.182 62.387 61.300 -0.158 0.000 1.374 322 I CB -0.385 37.488 38.000 -0.211 0.000 1.057 322 I HN 0.253 nan 8.210 nan 0.000 0.413 323 H N 0.727 119.761 119.070 -0.060 0.000 2.387 323 H HA -0.066 4.489 4.556 -0.002 0.000 0.299 323 H C 2.317 177.596 175.328 -0.082 0.000 1.090 323 H CA 1.446 57.462 56.048 -0.054 0.000 1.332 323 H CB -0.488 29.254 29.762 -0.034 0.000 1.386 323 H HN 0.362 nan 8.280 nan 0.000 0.516 324 A N 1.099 123.931 122.820 0.019 0.000 1.897 324 A HA -0.141 4.178 4.320 -0.002 0.000 0.215 324 A C 2.226 179.665 177.584 -0.242 0.000 1.181 324 A CA 1.381 53.370 52.037 -0.081 0.000 0.620 324 A CB -0.209 18.755 19.000 -0.060 0.000 0.821 324 A HN 0.327 nan 8.150 nan 0.000 0.443 325 N N 0.026 118.606 118.700 -0.200 0.000 2.244 325 N HA -0.097 4.642 4.740 -0.002 0.000 0.183 325 N C 1.663 176.998 175.510 -0.291 0.000 1.016 325 N CA 1.912 54.810 53.050 -0.252 0.000 0.866 325 N CB -0.494 37.899 38.487 -0.157 0.000 0.980 325 N HN 0.674 nan 8.380 nan 0.000 0.430 326 T N -3.720 110.731 114.554 -0.171 0.000 3.107 326 T HA 0.082 4.431 4.350 -0.002 0.000 0.249 326 T C -0.115 174.601 174.700 0.027 0.000 1.096 326 T CA -0.148 61.920 62.100 -0.053 0.000 1.012 326 T CB -0.414 68.463 68.868 0.015 0.000 0.977 326 T HN 0.306 nan 8.240 nan 0.000 0.527 327 H N 0.716 119.791 119.070 0.007 0.000 2.839 327 H HA -0.086 4.469 4.556 -0.002 0.000 0.298 327 H C 1.418 176.745 175.328 -0.001 0.000 1.224 327 H CA 0.820 56.869 56.048 0.002 0.000 1.144 327 H CB -1.768 27.990 29.762 -0.007 0.000 1.372 327 H HN 0.781 nan 8.280 nan 0.000 0.408 328 G N -0.972 107.864 108.800 0.061 0.000 2.176 328 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.253 328 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.253 328 G C 1.004 175.903 174.900 -0.002 0.000 0.979 328 G CA 0.564 45.668 45.100 0.007 0.000 0.641 328 G HN 0.589 nan 8.290 nan 0.000 0.530 329 E N 0.809 121.032 120.200 0.039 0.000 2.077 329 E HA -0.096 4.253 4.350 -0.002 0.000 0.193 329 E C 2.744 179.363 176.600 0.033 0.000 0.989 329 E CA 1.727 58.148 56.400 0.036 0.000 0.800 329 E CB -0.190 29.542 29.700 0.052 0.000 0.746 329 E HN 0.758 nan 8.360 nan 0.000 0.452 330 S N 0.628 116.368 115.700 0.066 0.000 2.428 330 S HA -0.191 4.278 4.470 -0.002 0.000 0.230 330 S C 2.043 176.673 174.600 0.050 0.000 1.014 330 S CA 1.017 59.285 58.200 0.112 0.000 0.957 330 S CB -0.019 63.306 63.200 0.209 0.000 0.784 330 S HN 0.060 nan 8.310 nan 0.000 0.499 331 Q N 2.047 121.756 119.800 -0.153 0.000 2.123 331 Q HA 0.243 4.582 4.340 -0.002 0.000 0.199 331 Q C 2.066 177.973 176.000 -0.154 0.000 0.966 331 Q CA 1.571 57.142 55.803 -0.387 0.000 0.845 331 Q CB -0.855 27.566 28.738 -0.528 0.000 0.907 331 Q HN 0.656 nan 8.270 nan 0.000 0.439 332 A N -0.406 122.365 122.820 -0.082 0.000 2.066 332 A HA 0.179 4.498 4.320 -0.002 0.000 0.218 332 A C 2.043 179.617 177.584 -0.016 0.000 1.157 332 A CA 1.353 53.365 52.037 -0.041 0.000 0.670 332 A CB -0.525 18.462 19.000 -0.021 0.000 0.804 332 A HN 0.442 nan 8.150 nan 0.000 0.453 333 A N -1.299 121.521 122.820 -0.001 0.000 2.169 333 A HA 0.310 4.629 4.320 -0.002 0.000 0.210 333 A C 0.984 178.581 177.584 0.022 0.000 1.168 333 A CA 0.825 52.874 52.037 0.020 0.000 0.813 333 A CB -0.092 18.930 19.000 0.038 0.000 0.861 333 A HN 0.275 nan 8.150 nan 0.000 0.481 334 T N 0.932 115.498 114.554 0.021 0.000 2.767 334 T HA 0.505 4.854 4.350 -0.002 0.000 0.284 334 T C 0.458 175.162 174.700 0.007 0.000 0.973 334 T CA 0.006 62.126 62.100 0.033 0.000 0.996 334 T CB 1.455 70.377 68.868 0.090 0.000 0.927 334 T HN 0.345 nan 8.240 nan 0.000 0.456 335 G N 1.840 110.643 108.800 0.005 0.000 2.365 335 G HA2 0.476 4.435 3.960 -0.002 0.000 0.249 335 G HA3 0.476 4.435 3.960 -0.002 0.000 0.249 335 G C 0.232 175.127 174.900 -0.008 0.000 1.288 335 G CA -0.674 44.420 45.100 -0.010 0.000 0.887 335 G HN 1.006 nan 8.290 nan 0.000 0.524 336 A N 1.591 124.400 122.820 -0.018 0.000 2.440 336 A HA 0.681 5.000 4.320 -0.002 0.000 0.251 336 A C 0.791 178.365 177.584 -0.016 0.000 1.089 336 A CA 0.542 52.570 52.037 -0.015 0.000 0.779 336 A CB 0.463 19.449 19.000 -0.023 0.000 1.022 336 A HN 1.665 nan 8.150 nan 0.000 0.492 337 A N 1.276 124.090 122.820 -0.010 0.000 2.578 337 A HA 0.786 5.105 4.320 -0.002 0.000 0.255 337 A C 1.348 178.924 177.584 -0.014 0.000 1.251 337 A CA 0.117 52.143 52.037 -0.017 0.000 0.882 337 A CB -0.024 18.966 19.000 -0.016 0.000 1.416 337 A HN 1.852 nan 8.150 nan 0.000 0.462 338 A N -0.963 121.846 122.820 -0.018 0.000 1.969 338 A HA 0.390 4.709 4.320 -0.002 0.000 0.218 338 A C 1.186 178.766 177.584 -0.006 0.000 1.169 338 A CA 2.087 54.116 52.037 -0.015 0.000 0.635 338 A CB -0.438 18.551 19.000 -0.019 0.000 0.810 338 A HN 1.584 nan 8.150 nan 0.000 0.445 339 S N -2.973 112.725 115.700 -0.002 0.000 2.588 339 S HA 0.340 4.809 4.470 -0.002 0.000 0.269 339 S C -0.288 174.319 174.600 0.012 0.000 1.157 339 S CA -0.606 57.597 58.200 0.006 0.000 0.824 339 S CB 0.663 63.865 63.200 0.004 0.000 1.126 339 S HN 0.202 nan 8.310 nan 0.000 0.464 340 N N 1.317 120.028 118.700 0.018 0.000 2.550 340 N HA 0.098 4.837 4.740 -0.002 0.000 0.186 340 N C 1.283 176.798 175.510 0.009 0.000 1.110 340 N CA 0.625 53.687 53.050 0.020 0.000 0.912 340 N CB -0.383 38.115 38.487 0.018 0.000 0.968 340 N HN 0.528 nan 8.380 nan 0.000 0.448 341 L N -0.178 121.051 121.223 0.009 0.000 2.446 341 L HA 0.057 4.396 4.340 -0.002 0.000 0.219 341 L C 0.894 177.770 176.870 0.010 0.000 1.116 341 L CA 0.590 55.437 54.840 0.011 0.000 0.844 341 L CB 0.063 42.130 42.059 0.014 0.000 0.970 341 L HN -0.055 nan 8.230 nan 0.000 0.457 342 D N 0.205 120.607 120.400 0.002 0.000 2.339 342 D HA 0.141 4.780 4.640 -0.002 0.000 0.217 342 D C 0.774 177.074 176.300 -0.001 0.000 1.050 342 D CA 0.248 54.242 54.000 -0.009 0.000 0.856 342 D CB 0.558 41.345 40.800 -0.022 0.000 0.922 342 D HN 0.234 nan 8.370 nan 0.000 0.518 343 L N 1.110 122.341 121.223 0.013 0.000 2.380 343 L HA 0.006 4.345 4.340 -0.002 0.000 0.273 343 L C 1.364 178.267 176.870 0.056 0.000 1.138 343 L CA -0.329 54.528 54.840 0.028 0.000 0.832 343 L CB 0.834 42.904 42.059 0.019 0.000 1.124 343 L HN -0.047 nan 8.230 nan 0.000 0.454 344 Y N 2.640 122.885 120.300 -0.092 0.000 2.201 344 Y HA 0.029 4.578 4.550 -0.002 0.000 0.292 344 Y C 0.712 176.532 175.900 -0.134 0.000 1.119 344 Y CA 0.902 58.931 58.100 -0.118 0.000 1.127 344 Y CB 0.467 38.840 38.460 -0.145 0.000 1.019 344 Y HN 0.548 nan 8.280 nan 0.000 0.514 345 Q N -0.930 118.832 119.800 -0.064 0.000 2.462 345 Q HA 0.537 4.876 4.340 -0.002 0.000 0.285 345 Q C -1.836 174.129 176.000 -0.057 0.000 1.035 345 Q CA -1.017 54.690 55.803 -0.161 0.000 0.799 345 Q CB 3.123 31.723 28.738 -0.231 0.000 1.452 345 Q HN -0.165 nan 8.270 nan 0.000 0.404 346 V N 1.875 121.751 119.914 -0.063 0.000 2.384 346 V HA 0.288 4.407 4.120 -0.002 0.000 0.287 346 V C -0.812 175.280 176.094 -0.003 0.000 1.020 346 V CA -0.729 61.563 62.300 -0.013 0.000 0.850 346 V CB 1.368 33.164 31.823 -0.046 0.000 0.987 346 V HN 0.681 nan 8.190 nan 0.000 0.436 347 N N 3.381 122.099 118.700 0.029 0.000 2.401 347 N HA 0.489 5.228 4.740 -0.002 0.000 0.255 347 N C -0.376 175.166 175.510 0.052 0.000 1.110 347 N CA 0.070 53.140 53.050 0.033 0.000 0.949 347 N CB 0.804 39.314 38.487 0.039 0.000 1.110 347 N HN 0.662 nan 8.380 nan 0.000 0.490 348 S N 0.791 116.522 115.700 0.052 0.000 2.597 348 S HA 0.279 4.748 4.470 -0.002 0.000 0.274 348 S C -0.767 173.889 174.600 0.092 0.000 1.132 348 S CA -0.974 57.264 58.200 0.063 0.000 0.835 348 S CB 0.625 63.847 63.200 0.037 0.000 1.092 348 S HN 0.490 nan 8.310 nan 0.000 0.457 349 T N 1.358 115.979 114.554 0.112 0.000 2.904 349 T HA 0.369 4.718 4.350 -0.002 0.000 0.290 349 T C 0.882 175.692 174.700 0.183 0.000 1.018 349 T CA -0.209 61.995 62.100 0.173 0.000 1.075 349 T CB 0.587 69.556 68.868 0.167 0.000 0.986 349 T HN 0.656 nan 8.240 nan 0.000 0.523 350 Y N 1.275 121.659 120.300 0.140 0.000 2.224 350 Y HA -0.095 4.454 4.550 -0.002 0.000 0.289 350 Y C 2.215 178.208 175.900 0.156 0.000 1.146 350 Y CA 1.541 59.742 58.100 0.167 0.000 1.182 350 Y CB -0.472 38.147 38.460 0.265 0.000 0.983 350 Y HN 0.880 nan 8.280 nan 0.000 0.524 351 Y N -0.067 120.236 120.300 0.006 0.000 2.128 351 Y HA -0.256 4.293 4.550 -0.002 0.000 0.284 351 Y C 2.552 178.390 175.900 -0.104 0.000 1.154 351 Y CA 2.007 59.978 58.100 -0.216 0.000 1.149 351 Y CB -0.675 37.539 38.460 -0.410 0.000 0.976 351 Y HN 0.028 nan 8.280 nan 0.000 0.505 352 S N -0.083 115.596 115.700 -0.034 0.000 2.428 352 S HA -0.067 4.402 4.470 -0.002 0.000 0.230 352 S C 2.160 176.686 174.600 -0.124 0.000 1.014 352 S CA 0.717 58.856 58.200 -0.101 0.000 0.957 352 S CB -0.559 62.641 63.200 0.000 0.000 0.784 352 S HN 0.590 nan 8.310 nan 0.000 0.499 353 A N 0.865 123.608 122.820 -0.128 0.000 2.067 353 A HA 0.141 4.460 4.320 -0.002 0.000 0.219 353 A C 1.738 179.204 177.584 -0.196 0.000 1.158 353 A CA 0.845 52.778 52.037 -0.174 0.000 0.661 353 A CB -0.381 18.471 19.000 -0.246 0.000 0.801 353 A HN 0.476 nan 8.150 nan 0.000 0.452 354 L N -1.264 119.843 121.223 -0.193 0.000 2.607 354 L HA 0.237 4.576 4.340 -0.002 0.000 0.228 354 L C 1.480 178.281 176.870 -0.114 0.000 1.123 354 L CA 0.450 55.225 54.840 -0.109 0.000 0.890 354 L CB 0.035 42.087 42.059 -0.011 0.000 1.103 354 L HN 0.526 nan 8.230 nan 0.000 0.468 355 G N -0.839 107.853 108.800 -0.180 0.000 2.176 355 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.252 355 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.252 355 G C 0.664 175.405 174.900 -0.266 0.000 1.024 355 G CA -0.100 44.891 45.100 -0.182 0.000 0.755 355 G HN 0.364 nan 8.290 nan 0.000 0.507 356 C N -0.987 118.005 119.300 -0.513 0.000 4.358 356 C HA -0.176 4.283 4.460 -0.002 0.000 0.287 356 C C 1.036 175.667 174.990 -0.599 0.000 1.414 356 C CA 0.135 58.565 59.018 -0.979 0.000 1.949 356 C CB -2.483 24.885 27.740 -0.619 0.000 1.274 356 C HN 0.990 nan 8.230 nan 0.000 0.793 357 N N 1.058 119.561 118.700 -0.329 0.000 2.405 357 N HA 0.075 4.814 4.740 -0.002 0.000 0.260 357 N C 0.814 176.342 175.510 0.030 0.000 1.152 357 N CA 0.161 53.107 53.050 -0.173 0.000 0.948 357 N CB 0.711 39.014 38.487 -0.308 0.000 1.111 357 N HN 0.352 nan 8.380 nan 0.000 0.485 358 D N 2.211 122.680 120.400 0.115 0.000 2.117 358 D HA -0.154 4.485 4.640 -0.002 0.000 0.197 358 D C 1.493 177.930 176.300 0.228 0.000 0.987 358 D CA 1.356 55.516 54.000 0.268 0.000 0.829 358 D CB 0.340 41.261 40.800 0.202 0.000 0.961 358 D HN 0.607 nan 8.370 nan 0.000 0.460 359 Q N -0.227 119.641 119.800 0.113 0.000 2.123 359 Q HA -0.090 4.249 4.340 -0.002 0.000 0.199 359 Q C 2.081 178.237 176.000 0.260 0.000 0.966 359 Q CA 0.989 56.874 55.803 0.136 0.000 0.845 359 Q CB -0.509 28.274 28.738 0.075 0.000 0.907 359 Q HN 0.660 nan 8.270 nan 0.000 0.439 360 H N -1.296 117.875 119.070 0.168 0.000 2.395 360 H HA -0.123 4.432 4.556 -0.002 0.000 0.299 360 H C 1.744 177.219 175.328 0.246 0.000 1.070 360 H CA 0.904 57.068 56.048 0.193 0.000 1.356 360 H CB 0.121 29.970 29.762 0.144 0.000 1.401 360 H HN 0.171 nan 8.280 nan 0.000 0.524 361 Y N 1.050 121.526 120.300 0.293 0.000 2.163 361 Y HA -0.171 4.378 4.550 -0.002 0.000 0.288 361 Y C 2.317 178.321 175.900 0.172 0.000 1.136 361 Y CA 0.811 59.081 58.100 0.284 0.000 1.147 361 Y CB -0.284 38.406 38.460 0.382 0.000 0.987 361 Y HN 0.083 nan 8.280 nan 0.000 0.509 362 I N 0.356 120.938 120.570 0.021 0.000 2.493 362 I HA -0.111 4.058 4.170 -0.002 0.000 0.254 362 I C 2.278 178.318 176.117 -0.129 0.000 1.160 362 I CA 1.399 62.627 61.300 -0.121 0.000 1.445 362 I CB -0.791 37.216 38.000 0.011 0.000 1.086 362 I HN 0.254 nan 8.210 nan 0.000 0.433 363 A N 0.195 123.017 122.820 0.005 0.000 1.897 363 A HA 0.009 4.328 4.320 -0.002 0.000 0.215 363 A C 2.494 179.987 177.584 -0.151 0.000 1.181 363 A CA 1.387 53.440 52.037 0.027 0.000 0.620 363 A CB -1.155 18.009 19.000 0.273 0.000 0.821 363 A HN 0.442 nan 8.150 nan 0.000 0.443 364 A N -0.490 122.268 122.820 -0.104 0.000 1.933 364 A HA -0.149 4.170 4.320 -0.002 0.000 0.218 364 A C 2.209 179.592 177.584 -0.334 0.000 1.175 364 A CA 1.437 53.381 52.037 -0.155 0.000 0.628 364 A CB -0.412 18.657 19.000 0.114 0.000 0.814 364 A HN 0.367 nan 8.150 nan 0.000 0.444 365 R N -0.514 119.694 120.500 -0.485 0.000 2.115 365 R HA 0.030 4.369 4.340 -0.002 0.000 0.226 365 R C 2.391 178.179 176.300 -0.854 0.000 1.100 365 R CA 1.264 56.903 56.100 -0.767 0.000 0.980 365 R CB -0.994 28.781 30.300 -0.876 0.000 0.875 365 R HN 0.530 nan 8.270 nan 0.000 0.445 366 A N 0.557 123.097 122.820 -0.467 0.000 1.898 366 A HA -0.085 4.234 4.320 -0.002 0.000 0.216 366 A C 2.404 179.972 177.584 -0.027 0.000 1.181 366 A CA 1.351 53.282 52.037 -0.177 0.000 0.620 366 A CB -0.500 18.443 19.000 -0.095 0.000 0.819 366 A HN 0.084 nan 8.150 nan 0.000 0.442 367 V N 0.184 119.960 119.914 -0.230 0.000 2.427 367 V HA -0.289 3.830 4.120 -0.002 0.000 0.248 367 V C 2.700 178.660 176.094 -0.222 0.000 1.051 367 V CA 2.169 64.275 62.300 -0.325 0.000 1.048 367 V CB -0.803 30.704 31.823 -0.527 0.000 0.666 367 V HN 0.728 nan 8.190 nan 0.000 0.456 368 Q N -0.453 119.234 119.800 -0.188 0.000 2.061 368 Q HA -0.217 4.122 4.340 -0.002 0.000 0.204 368 Q C 2.196 178.272 176.000 0.127 0.000 0.984 368 Q CA 1.943 57.704 55.803 -0.071 0.000 0.846 368 Q CB -0.128 28.537 28.738 -0.123 0.000 0.902 368 Q HN 0.559 nan 8.270 nan 0.000 0.421 369 F N -0.701 119.194 119.950 -0.090 0.000 2.407 369 F HA -0.064 4.463 4.527 -0.002 0.000 0.299 369 F C 1.752 177.443 175.800 -0.183 0.000 1.097 369 F CA 0.413 58.303 58.000 -0.184 0.000 1.422 369 F CB -0.609 38.273 39.000 -0.195 0.000 1.067 369 F HN 0.083 nan 8.300 nan 0.000 0.539 370 F N -0.448 119.598 119.950 0.160 0.000 2.664 370 F HA 0.128 4.654 4.527 -0.002 0.000 0.296 370 F C 1.136 177.142 175.800 0.344 0.000 1.125 370 F CA 0.143 58.381 58.000 0.396 0.000 1.444 370 F CB -0.077 39.129 39.000 0.342 0.000 1.114 370 F HN -0.312 nan 8.300 nan 0.000 0.576 371 L N 1.320 122.576 121.223 0.056 0.000 2.350 371 L HA 0.270 4.609 4.340 -0.002 0.000 0.275 371 L C -2.057 174.753 176.870 -0.101 0.000 1.099 371 L CA -2.024 52.696 54.840 -0.201 0.000 0.808 371 L CB 0.598 42.518 42.059 -0.231 0.000 1.149 371 L HN -0.284 nan 8.230 nan 0.000 0.442 372 P HA 0.146 nan 4.420 nan 0.000 0.262 372 P C -0.157 177.085 177.300 -0.096 0.000 1.182 372 P CA 0.364 63.448 63.100 -0.027 0.000 0.761 372 P CB 0.575 32.162 31.700 -0.188 0.000 0.795 373 G N 0.813 109.556 108.800 -0.095 0.000 2.326 373 G HA2 0.077 4.036 3.960 -0.002 0.000 0.413 373 G HA3 0.077 4.036 3.960 -0.002 0.000 0.413 373 G C -1.466 173.311 174.900 -0.205 0.000 1.444 373 G CA -0.948 44.061 45.100 -0.152 0.000 1.002 373 G HN 0.337 nan 8.290 nan 0.000 0.649 374 V N 3.079 122.852 119.914 -0.235 0.000 2.432 374 V HA 0.478 4.597 4.120 -0.002 0.000 0.271 374 V C -1.452 174.496 176.094 -0.244 0.000 1.046 374 V CA -0.810 61.327 62.300 -0.272 0.000 0.945 374 V CB 1.300 32.943 31.823 -0.300 0.000 0.992 374 V HN 0.650 nan 8.190 nan 0.000 0.471 375 P HA 0.343 nan 4.420 nan 0.000 0.284 375 P C -1.049 176.176 177.300 -0.124 0.000 1.253 375 P CA -0.573 62.416 63.100 -0.184 0.000 0.800 375 P CB 1.120 32.642 31.700 -0.296 0.000 0.961 376 Q N 0.860 120.657 119.800 -0.004 0.000 2.356 376 Q HA 0.531 4.870 4.340 -0.002 0.000 0.270 376 Q C -1.171 174.897 176.000 0.115 0.000 1.058 376 Q CA -1.040 54.787 55.803 0.040 0.000 0.802 376 Q CB 2.654 31.439 28.738 0.078 0.000 1.303 376 Q HN 0.206 nan 8.270 nan 0.000 0.444 377 V N 2.918 122.868 119.914 0.060 0.000 2.409 377 V HA 0.225 4.344 4.120 -0.002 0.000 0.291 377 V C -0.920 175.181 176.094 0.012 0.000 1.020 377 V CA -0.837 61.511 62.300 0.082 0.000 0.848 377 V CB 1.017 32.929 31.823 0.148 0.000 0.990 377 V HN 0.667 nan 8.190 nan 0.000 0.430 378 Y N 5.044 125.342 120.300 -0.003 0.000 2.411 378 Y HA 0.171 4.720 4.550 -0.002 0.000 0.333 378 Y C 1.304 177.182 175.900 -0.037 0.000 1.186 378 Y CA -0.697 57.416 58.100 0.021 0.000 1.381 378 Y CB 0.635 39.146 38.460 0.084 0.000 1.273 378 Y HN 0.781 nan 8.280 nan 0.000 0.546 379 Y N 2.580 122.483 120.300 -0.662 0.000 2.193 379 Y HA -0.193 4.356 4.550 -0.002 0.000 0.285 379 Y C 1.498 177.126 175.900 -0.454 0.000 1.166 379 Y CA 1.798 59.553 58.100 -0.575 0.000 1.181 379 Y CB -1.149 37.008 38.460 -0.505 0.000 0.976 379 Y HN 0.321 nan 8.280 nan 0.000 0.520 380 V N 1.341 120.509 119.914 -1.244 0.000 2.427 380 V HA -0.199 3.921 4.120 -0.002 0.000 0.248 380 V C 2.687 178.653 176.094 -0.214 0.000 1.051 380 V CA 1.939 63.888 62.300 -0.585 0.000 1.048 380 V CB -1.287 30.338 31.823 -0.330 0.000 0.666 380 V HN 0.713 nan 8.190 nan 0.000 0.456 381 G N -0.596 108.167 108.800 -0.061 0.000 2.421 381 G HA2 -0.104 3.855 3.960 -0.002 0.000 0.217 381 G HA3 -0.104 3.855 3.960 -0.002 0.000 0.217 381 G C 1.704 176.682 174.900 0.130 0.000 1.143 381 G CA 0.821 46.000 45.100 0.132 0.000 0.784 381 G HN 0.586 nan 8.290 nan 0.000 0.541 382 A N 0.287 123.108 122.820 0.003 0.000 2.015 382 A HA 0.218 4.537 4.320 -0.002 0.000 0.219 382 A C 2.011 179.631 177.584 0.060 0.000 1.163 382 A CA 0.782 52.858 52.037 0.064 0.000 0.646 382 A CB -0.178 18.757 19.000 -0.108 0.000 0.806 382 A HN 0.357 nan 8.150 nan 0.000 0.448 383 L N -1.477 119.681 121.223 -0.108 0.000 2.769 383 L HA 0.375 4.714 4.340 -0.002 0.000 0.240 383 L C 1.116 177.864 176.870 -0.203 0.000 1.163 383 L CA 0.186 54.933 54.840 -0.155 0.000 0.962 383 L CB 0.016 41.819 42.059 -0.426 0.000 1.258 383 L HN 0.400 nan 8.230 nan 0.000 0.513 384 A N 0.826 123.490 122.820 -0.260 0.000 2.640 384 A HA -0.155 4.164 4.320 -0.002 0.000 0.300 384 A C 0.983 178.170 177.584 -0.662 0.000 1.499 384 A CA 0.529 52.148 52.037 -0.697 0.000 0.759 384 A CB -2.115 16.320 19.000 -0.941 0.000 1.048 384 A HN 0.522 nan 8.150 nan 0.000 0.450 385 G N -0.289 108.373 108.800 -0.229 0.000 2.483 385 G HA2 0.438 4.397 3.960 -0.002 0.000 0.248 385 G HA3 0.438 4.397 3.960 -0.002 0.000 0.248 385 G C 0.112 175.070 174.900 0.097 0.000 1.248 385 G CA -0.091 45.013 45.100 0.007 0.000 0.838 385 G HN 0.705 nan 8.290 nan 0.000 0.566 386 K N 0.920 121.386 120.400 0.110 0.000 2.106 386 K HA 0.176 4.495 4.320 -0.002 0.000 0.246 386 K C 0.032 176.665 176.600 0.055 0.000 0.987 386 K CA -0.851 55.516 56.287 0.133 0.000 0.904 386 K CB 0.726 33.290 32.500 0.107 0.000 1.071 386 K HN 0.357 nan 8.250 nan 0.000 0.453 387 N N 2.436 121.172 118.700 0.060 0.000 2.411 387 N HA -0.094 4.645 4.740 -0.002 0.000 0.265 387 N C -0.775 174.748 175.510 0.023 0.000 1.266 387 N CA 0.569 53.650 53.050 0.051 0.000 0.889 387 N CB 0.237 38.756 38.487 0.053 0.000 1.069 387 N HN 0.465 nan 8.380 nan 0.000 0.476 388 D N 3.779 124.200 120.400 0.034 0.000 2.468 388 D HA 0.091 4.730 4.640 -0.002 0.000 0.218 388 D C 0.903 177.240 176.300 0.062 0.000 1.155 388 D CA -0.348 53.674 54.000 0.037 0.000 0.924 388 D CB 0.391 41.256 40.800 0.108 0.000 1.029 388 D HN 0.263 nan 8.370 nan 0.000 0.515 389 M N 1.979 121.604 119.600 0.041 0.000 2.319 389 M HA -0.038 4.441 4.480 -0.002 0.000 0.265 389 M C 1.384 177.710 176.300 0.043 0.000 1.068 389 M CA 0.873 56.197 55.300 0.040 0.000 1.118 389 M CB -0.554 32.062 32.600 0.027 0.000 1.395 389 M HN 0.273 nan 8.290 nan 0.000 0.435 390 E N 0.711 120.940 120.200 0.049 0.000 2.072 390 E HA -0.147 4.202 4.350 -0.002 0.000 0.191 390 E C 1.939 178.576 176.600 0.062 0.000 0.985 390 E CA 0.915 57.345 56.400 0.050 0.000 0.801 390 E CB -0.422 29.311 29.700 0.055 0.000 0.750 390 E HN 0.251 nan 8.360 nan 0.000 0.452 391 L N 0.282 121.562 121.223 0.096 0.000 2.109 391 L HA 0.012 4.351 4.340 -0.002 0.000 0.207 391 L C 1.985 178.907 176.870 0.087 0.000 1.086 391 L CA 0.996 55.902 54.840 0.110 0.000 0.760 391 L CB -0.340 41.827 42.059 0.180 0.000 0.910 391 L HN 0.184 nan 8.230 nan 0.000 0.437 392 L N -0.340 120.931 121.223 0.079 0.000 2.046 392 L HA -0.186 4.153 4.340 -0.002 0.000 0.208 392 L C 2.567 179.463 176.870 0.043 0.000 1.077 392 L CA 1.751 56.628 54.840 0.061 0.000 0.747 392 L CB -0.561 41.531 42.059 0.055 0.000 0.896 392 L HN 0.209 nan 8.230 nan 0.000 0.432 393 R N -0.668 119.854 120.500 0.036 0.000 2.189 393 R HA -0.127 4.212 4.340 -0.002 0.000 0.218 393 R C 2.261 178.573 176.300 0.020 0.000 1.074 393 R CA 1.185 57.299 56.100 0.023 0.000 0.991 393 R CB -0.203 30.107 30.300 0.018 0.000 0.883 393 R HN 0.415 nan 8.270 nan 0.000 0.457 394 K N 0.394 120.810 120.400 0.026 0.000 2.098 394 K HA -0.072 4.247 4.320 -0.002 0.000 0.203 394 K C 1.825 178.437 176.600 0.020 0.000 1.051 394 K CA 1.702 58.000 56.287 0.018 0.000 0.957 394 K CB 0.214 32.723 32.500 0.015 0.000 0.738 394 K HN 0.180 nan 8.250 nan 0.000 0.447 395 T N -2.931 111.644 114.554 0.035 0.000 3.040 395 T HA 0.115 4.464 4.350 -0.002 0.000 0.252 395 T C 0.414 175.133 174.700 0.032 0.000 1.064 395 T CA 0.616 62.739 62.100 0.037 0.000 1.110 395 T CB -0.234 68.669 68.868 0.058 0.000 0.921 395 T HN 0.421 nan 8.240 nan 0.000 0.480 396 N N 0.826 119.545 118.700 0.032 0.000 2.800 396 N HA -0.177 4.562 4.740 -0.002 0.000 0.250 396 N C -0.564 174.963 175.510 0.029 0.000 1.078 396 N CA 0.730 53.795 53.050 0.024 0.000 0.804 396 N CB -1.712 36.783 38.487 0.014 0.000 1.135 396 N HN 0.578 nan 8.380 nan 0.000 0.565 397 N N -0.142 118.583 118.700 0.042 0.000 2.437 397 N HA 0.462 5.201 4.740 -0.002 0.000 0.259 397 N C 1.282 176.824 175.510 0.054 0.000 0.983 397 N CA 0.260 53.340 53.050 0.049 0.000 0.937 397 N CB 0.945 39.470 38.487 0.063 0.000 1.122 397 N HN 0.202 nan 8.380 nan 0.000 0.499 398 G N 2.835 111.661 108.800 0.044 0.000 2.469 398 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.219 398 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.219 398 G C 1.267 176.202 174.900 0.058 0.000 1.150 398 G CA 0.636 45.763 45.100 0.044 0.000 0.763 398 G HN 0.631 nan 8.290 nan 0.000 0.561 399 R N 0.142 120.681 120.500 0.065 0.000 2.316 399 R HA 0.024 4.363 4.340 -0.002 0.000 0.202 399 R C 1.437 177.810 176.300 0.122 0.000 1.029 399 R CA 0.624 56.773 56.100 0.081 0.000 1.018 399 R CB 0.015 30.360 30.300 0.076 0.000 0.888 399 R HN 0.211 nan 8.270 nan 0.000 0.471 400 D N 0.810 121.278 120.400 0.114 0.000 2.348 400 D HA -0.080 4.559 4.640 -0.002 0.000 0.216 400 D C 1.538 177.920 176.300 0.137 0.000 0.970 400 D CA 0.536 54.614 54.000 0.130 0.000 0.889 400 D CB 0.130 41.001 40.800 0.117 0.000 0.912 400 D HN 0.259 nan 8.370 nan 0.000 0.524 401 I N 0.399 121.039 120.570 0.117 0.000 2.614 401 I HA -0.224 3.945 4.170 -0.002 0.000 0.258 401 I C 1.052 177.248 176.117 0.132 0.000 1.189 401 I CA 0.957 62.322 61.300 0.108 0.000 1.462 401 I CB 0.266 38.315 38.000 0.082 0.000 1.092 401 I HN -0.166 nan 8.210 nan 0.000 0.442 402 N N 0.821 119.621 118.700 0.167 0.000 2.282 402 N HA 0.159 4.898 4.740 -0.002 0.000 0.240 402 N C -0.012 175.704 175.510 0.344 0.000 1.182 402 N CA -0.106 53.082 53.050 0.229 0.000 0.874 402 N CB 0.220 38.824 38.487 0.195 0.000 1.126 402 N HN 0.113 nan 8.380 nan 0.000 0.516 403 R N -0.115 120.553 120.500 0.281 0.000 2.734 403 R HA 0.127 4.466 4.340 -0.002 0.000 0.395 403 R C -0.778 175.618 176.300 0.159 0.000 1.096 403 R CA -0.625 55.666 56.100 0.319 0.000 1.071 403 R CB -0.103 30.352 30.300 0.259 0.000 1.348 403 R HN 0.271 nan 8.270 nan 0.000 0.600 404 H N 0.126 119.225 119.070 0.047 0.000 2.972 404 H HA -0.064 4.491 4.556 -0.002 0.000 0.343 404 H C -0.710 174.599 175.328 -0.031 0.000 1.054 404 H CA 0.778 56.793 56.048 -0.055 0.000 1.412 404 H CB 0.336 29.916 29.762 -0.302 0.000 1.385 404 H HN 0.121 nan 8.280 nan 0.000 0.600 405 Y N 4.715 124.636 120.300 -0.631 0.000 2.504 405 Y HA 0.111 4.660 4.550 -0.002 0.000 0.351 405 Y C -0.573 174.997 175.900 -0.550 0.000 0.988 405 Y CA -0.175 57.697 58.100 -0.380 0.000 1.239 405 Y CB 0.063 38.359 38.460 -0.273 0.000 1.128 405 Y HN 0.562 nan 8.280 nan 0.000 0.525 406 Y N 2.207 122.533 120.300 0.043 0.000 2.425 406 Y HA 0.197 4.746 4.550 -0.002 0.000 0.347 406 Y C 0.764 176.718 175.900 0.091 0.000 0.976 406 Y CA -0.788 57.387 58.100 0.124 0.000 1.190 406 Y CB 0.711 39.314 38.460 0.239 0.000 1.136 406 Y HN 0.553 nan 8.280 nan 0.000 0.517 407 S N 0.502 116.326 115.700 0.206 0.000 2.614 407 S HA 0.085 4.554 4.470 -0.002 0.000 0.265 407 S C 1.211 175.904 174.600 0.155 0.000 1.303 407 S CA -0.389 57.893 58.200 0.137 0.000 1.000 407 S CB 1.168 64.422 63.200 0.089 0.000 0.935 407 S HN 0.683 nan 8.310 nan 0.000 0.551 408 T N 1.673 116.286 114.554 0.098 0.000 2.759 408 T HA -0.087 4.262 4.350 -0.002 0.000 0.269 408 T C 2.112 176.859 174.700 0.079 0.000 1.042 408 T CA 1.606 63.754 62.100 0.079 0.000 1.140 408 T CB -0.872 68.021 68.868 0.042 0.000 0.864 408 T HN 0.813 nan 8.240 nan 0.000 0.455 409 A N 1.174 124.041 122.820 0.077 0.000 1.898 409 A HA -0.096 4.223 4.320 -0.002 0.000 0.216 409 A C 2.190 179.835 177.584 0.101 0.000 1.181 409 A CA 1.673 53.752 52.037 0.071 0.000 0.620 409 A CB -0.514 18.521 19.000 0.059 0.000 0.819 409 A HN 0.556 nan 8.150 nan 0.000 0.442 410 E N -0.457 119.836 120.200 0.155 0.000 2.152 410 E HA -0.094 4.255 4.350 -0.002 0.000 0.192 410 E C 1.793 178.543 176.600 0.251 0.000 0.983 410 E CA 0.787 57.324 56.400 0.229 0.000 0.818 410 E CB -0.160 29.733 29.700 0.322 0.000 0.758 410 E HN 0.697 nan 8.360 nan 0.000 0.467 411 I N 1.259 121.957 120.570 0.212 0.000 2.202 411 I HA -0.253 3.916 4.170 -0.002 0.000 0.242 411 I C 1.770 177.923 176.117 0.061 0.000 1.091 411 I CA 0.989 62.363 61.300 0.123 0.000 1.368 411 I CB -0.146 37.924 38.000 0.117 0.000 1.058 411 I HN 0.045 nan 8.210 nan 0.000 0.410 412 D N 0.442 120.871 120.400 0.048 0.000 2.178 412 D HA -0.210 4.429 4.640 -0.002 0.000 0.202 412 D C 2.003 178.316 176.300 0.022 0.000 0.974 412 D CA 1.027 55.033 54.000 0.011 0.000 0.841 412 D CB -0.174 40.631 40.800 0.008 0.000 0.953 412 D HN 0.437 nan 8.370 nan 0.000 0.478 413 E N 0.548 120.780 120.200 0.053 0.000 2.072 413 E HA -0.133 4.216 4.350 -0.002 0.000 0.191 413 E C 1.626 178.256 176.600 0.050 0.000 0.985 413 E CA 0.667 57.099 56.400 0.054 0.000 0.801 413 E CB 0.141 29.887 29.700 0.076 0.000 0.750 413 E HN 0.148 nan 8.360 nan 0.000 0.452 414 N N 0.502 119.240 118.700 0.064 0.000 2.331 414 N HA -0.082 4.657 4.740 -0.002 0.000 0.180 414 N C 1.829 177.351 175.510 0.020 0.000 1.019 414 N CA 0.520 53.597 53.050 0.044 0.000 0.881 414 N CB 0.028 38.544 38.487 0.049 0.000 0.972 414 N HN 0.256 nan 8.380 nan 0.000 0.435 415 L N 0.901 122.129 121.223 0.008 0.000 2.622 415 L HA -0.038 4.301 4.340 -0.002 0.000 0.233 415 L C 1.786 178.649 176.870 -0.012 0.000 1.156 415 L CA 0.701 55.531 54.840 -0.017 0.000 0.866 415 L CB -0.001 42.010 42.059 -0.080 0.000 0.980 415 L HN 0.036 nan 8.230 nan 0.000 0.448 416 K N -0.220 120.182 120.400 0.003 0.000 2.323 416 K HA 0.081 4.400 4.320 -0.002 0.000 0.197 416 K C 0.456 177.066 176.600 0.017 0.000 1.043 416 K CA -0.041 56.251 56.287 0.007 0.000 0.997 416 K CB 0.253 32.760 32.500 0.012 0.000 0.807 416 K HN 0.224 nan 8.250 nan 0.000 0.497 417 R N 2.202 122.714 120.500 0.020 0.000 2.449 417 R HA 0.008 4.347 4.340 -0.002 0.000 0.296 417 R C -1.737 174.583 176.300 0.034 0.000 1.047 417 R CA -1.131 54.985 56.100 0.027 0.000 1.018 417 R CB 0.157 30.467 30.300 0.016 0.000 0.962 417 R HN -0.003 nan 8.270 nan 0.000 0.428 418 P HA -0.205 nan 4.420 nan 0.000 0.217 418 P C 1.250 178.589 177.300 0.065 0.000 1.148 418 P CA 0.955 64.084 63.100 0.049 0.000 0.828 418 P CB 0.197 31.928 31.700 0.051 0.000 0.783 419 V N -0.210 119.751 119.914 0.080 0.000 2.548 419 V HA -0.139 3.980 4.120 -0.002 0.000 0.249 419 V C 2.415 178.575 176.094 0.110 0.000 1.055 419 V CA 1.450 63.821 62.300 0.117 0.000 1.065 419 V CB -0.659 31.263 31.823 0.164 0.000 0.681 419 V HN -0.099 nan 8.190 nan 0.000 0.462 420 V N -0.087 119.869 119.914 0.070 0.000 2.453 420 V HA -0.161 3.958 4.120 -0.002 0.000 0.247 420 V C 2.484 178.630 176.094 0.087 0.000 1.048 420 V CA 2.013 64.363 62.300 0.084 0.000 1.049 420 V CB -0.703 31.151 31.823 0.052 0.000 0.672 420 V HN 0.496 nan 8.190 nan 0.000 0.457 421 K N 0.425 120.858 120.400 0.056 0.000 2.148 421 K HA -0.053 4.266 4.320 -0.002 0.000 0.204 421 K C 2.275 178.901 176.600 0.044 0.000 1.050 421 K CA 1.315 57.626 56.287 0.039 0.000 0.942 421 K CB -0.296 32.219 32.500 0.025 0.000 0.724 421 K HN 0.471 nan 8.250 nan 0.000 0.446 422 A N 1.390 124.241 122.820 0.052 0.000 1.898 422 A HA -0.132 4.187 4.320 -0.002 0.000 0.216 422 A C 2.049 179.658 177.584 0.041 0.000 1.181 422 A CA 0.963 53.026 52.037 0.042 0.000 0.620 422 A CB -0.375 18.654 19.000 0.050 0.000 0.819 422 A HN 0.194 nan 8.150 nan 0.000 0.442 423 L N 0.443 121.707 121.223 0.068 0.000 2.056 423 L HA -0.106 4.233 4.340 -0.002 0.000 0.207 423 L C 1.739 178.670 176.870 0.102 0.000 1.078 423 L CA 2.052 56.941 54.840 0.081 0.000 0.749 423 L CB -0.982 41.156 42.059 0.132 0.000 0.901 423 L HN 0.306 nan 8.230 nan 0.000 0.433 424 N N 0.227 118.979 118.700 0.085 0.000 2.120 424 N HA -0.116 4.623 4.740 -0.002 0.000 0.188 424 N C 1.816 177.332 175.510 0.009 0.000 1.024 424 N CA 1.577 54.648 53.050 0.035 0.000 0.852 424 N CB -0.433 38.084 38.487 0.051 0.000 1.003 424 N HN 0.507 nan 8.380 nan 0.000 0.424 425 A N 0.563 123.399 122.820 0.026 0.000 1.930 425 A HA -0.031 4.288 4.320 -0.002 0.000 0.217 425 A C 2.196 179.810 177.584 0.049 0.000 1.175 425 A CA 0.773 52.824 52.037 0.023 0.000 0.627 425 A CB -0.577 18.430 19.000 0.012 0.000 0.815 425 A HN 0.224 nan 8.150 nan 0.000 0.443 426 L N -0.408 120.857 121.223 0.070 0.000 2.093 426 L HA 0.021 4.360 4.340 -0.002 0.000 0.208 426 L C 2.605 179.641 176.870 0.276 0.000 1.085 426 L CA 1.924 56.852 54.840 0.147 0.000 0.755 426 L CB -0.597 41.521 42.059 0.098 0.000 0.904 426 L HN 0.324 nan 8.230 nan 0.000 0.435 427 A N -0.896 122.048 122.820 0.207 0.000 1.929 427 A HA -0.182 4.137 4.320 -0.002 0.000 0.216 427 A C 2.352 179.847 177.584 -0.148 0.000 1.176 427 A CA 1.590 53.615 52.037 -0.020 0.000 0.628 427 A CB -0.421 18.502 19.000 -0.129 0.000 0.816 427 A HN 0.431 nan 8.150 nan 0.000 0.444 428 K N -1.518 118.841 120.400 -0.070 0.000 2.057 428 K HA -0.127 4.192 4.320 -0.002 0.000 0.207 428 K C 1.751 178.324 176.600 -0.045 0.000 1.049 428 K CA 1.572 57.818 56.287 -0.070 0.000 0.931 428 K CB -0.325 32.159 32.500 -0.026 0.000 0.714 428 K HN 0.508 nan 8.250 nan 0.000 0.440 429 F N 1.872 121.736 119.950 -0.142 0.000 2.134 429 F HA -0.204 4.322 4.527 -0.002 0.000 0.299 429 F C 2.351 178.050 175.800 -0.167 0.000 1.097 429 F CA 1.497 59.408 58.000 -0.148 0.000 1.264 429 F CB -0.062 38.841 39.000 -0.162 0.000 1.001 429 F HN -0.154 nan 8.300 nan 0.000 0.479 430 R N 0.930 121.272 120.500 -0.263 0.000 2.148 430 R HA -0.099 4.240 4.340 -0.002 0.000 0.227 430 R C 1.575 177.476 176.300 -0.666 0.000 1.103 430 R CA 1.759 57.370 56.100 -0.816 0.000 0.983 430 R CB -0.837 28.929 30.300 -0.891 0.000 0.874 430 R HN 0.259 nan 8.270 nan 0.000 0.451 431 N N -0.037 118.415 118.700 -0.413 0.000 2.415 431 N HA -0.024 4.715 4.740 -0.002 0.000 0.176 431 N C 0.741 176.118 175.510 -0.222 0.000 1.042 431 N CA 0.881 53.746 53.050 -0.307 0.000 0.902 431 N CB 0.335 38.677 38.487 -0.241 0.000 0.986 431 N HN 0.433 nan 8.380 nan 0.000 0.447 432 E N -0.321 119.750 120.200 -0.214 0.000 2.290 432 E HA 0.113 4.462 4.350 -0.002 0.000 0.197 432 E C -0.133 176.368 176.600 -0.164 0.000 0.948 432 E CA -0.220 56.084 56.400 -0.159 0.000 0.895 432 E CB 0.526 30.158 29.700 -0.113 0.000 0.865 432 E HN 0.006 nan 8.360 nan 0.000 0.486 433 L N 3.000 124.072 121.223 -0.252 0.000 2.361 433 L HA 0.022 4.361 4.340 -0.002 0.000 0.278 433 L C 0.592 177.372 176.870 -0.150 0.000 1.113 433 L CA 0.000 54.689 54.840 -0.251 0.000 0.849 433 L CB 0.858 42.587 42.059 -0.550 0.000 1.155 433 L HN 0.020 nan 8.230 nan 0.000 0.452 434 D N 2.683 123.011 120.400 -0.120 0.000 2.378 434 D HA -0.139 4.500 4.640 -0.002 0.000 0.222 434 D C 1.605 177.824 176.300 -0.136 0.000 0.980 434 D CA 1.018 54.959 54.000 -0.099 0.000 0.907 434 D CB 0.069 40.835 40.800 -0.057 0.000 0.899 434 D HN 0.548 nan 8.370 nan 0.000 0.527 435 A N 0.212 122.883 122.820 -0.248 0.000 1.940 435 A HA -0.124 4.195 4.320 -0.002 0.000 0.219 435 A C 1.744 179.087 177.584 -0.402 0.000 1.176 435 A CA 1.038 52.891 52.037 -0.308 0.000 0.631 435 A CB -1.149 17.575 19.000 -0.460 0.000 0.814 435 A HN 0.288 nan 8.150 nan 0.000 0.446 436 F N 0.256 119.935 119.950 -0.452 0.000 2.604 436 F HA -0.035 4.491 4.527 -0.002 0.000 0.298 436 F C 1.130 176.510 175.800 -0.700 0.000 1.131 436 F CA 0.940 58.346 58.000 -0.990 0.000 1.457 436 F CB -0.043 38.343 39.000 -1.023 0.000 1.095 436 F HN 0.177 nan 8.300 nan 0.000 0.574 437 D N -0.476 119.822 120.400 -0.171 0.000 2.340 437 D HA 0.155 4.794 4.640 -0.002 0.000 0.217 437 D C 1.461 177.803 176.300 0.071 0.000 1.081 437 D CA 0.329 54.292 54.000 -0.063 0.000 0.842 437 D CB 0.044 40.806 40.800 -0.062 0.000 0.934 437 D HN 0.263 nan 8.370 nan 0.000 0.511 438 G N -0.393 108.518 108.800 0.184 0.000 3.019 438 G HA2 0.273 4.232 3.960 -0.002 0.000 0.152 438 G HA3 0.273 4.232 3.960 -0.002 0.000 0.152 438 G C -0.323 174.814 174.900 0.394 0.000 1.320 438 G CA -0.162 45.087 45.100 0.248 0.000 1.013 438 G HN 0.085 nan 8.290 nan 0.000 0.593 439 T N -0.442 114.271 114.554 0.265 0.000 2.806 439 T HA 0.519 4.868 4.350 -0.002 0.000 0.290 439 T C -1.121 173.563 174.700 -0.027 0.000 0.966 439 T CA -0.579 61.602 62.100 0.134 0.000 1.060 439 T CB 0.365 69.265 68.868 0.052 0.000 0.927 439 T HN 0.241 nan 8.240 nan 0.000 0.485 440 F N 4.585 124.254 119.950 -0.468 0.000 2.399 440 F HA 0.683 5.209 4.527 -0.002 0.000 0.334 440 F C -0.076 175.519 175.800 -0.343 0.000 1.097 440 F CA -0.345 57.149 58.000 -0.843 0.000 1.076 440 F CB 1.345 39.620 39.000 -1.208 0.000 1.162 440 F HN 0.745 nan 8.300 nan 0.000 0.495 441 S N 4.583 119.557 115.700 -1.211 0.000 2.547 441 S HA 0.642 5.111 4.470 -0.002 0.000 0.270 441 S C -1.571 172.547 174.600 -0.804 0.000 1.150 441 S CA -0.835 56.885 58.200 -0.800 0.000 0.850 441 S CB 1.557 64.528 63.200 -0.383 0.000 1.118 441 S HN 0.999 nan 8.310 nan 0.000 0.461 442 Y N -1.067 118.873 120.300 -0.599 0.000 2.534 442 Y HA 0.852 5.401 4.550 -0.002 0.000 0.345 442 Y C -0.833 174.925 175.900 -0.236 0.000 1.031 442 Y CA -0.761 57.108 58.100 -0.385 0.000 1.022 442 Y CB 1.612 39.920 38.460 -0.253 0.000 1.292 442 Y HN 0.964 nan 8.280 nan 0.000 0.459 443 T N 0.256 114.665 114.554 -0.241 0.000 2.876 443 T HA 0.704 5.053 4.350 -0.002 0.000 0.289 443 T C -0.826 173.798 174.700 -0.126 0.000 1.014 443 T CA -0.658 61.294 62.100 -0.246 0.000 0.986 443 T CB 1.813 70.582 68.868 -0.166 0.000 1.021 443 T HN 1.005 nan 8.240 nan 0.000 0.458 444 T N 0.433 114.925 114.554 -0.103 0.000 2.864 444 T HA 0.497 4.846 4.350 -0.002 0.000 0.299 444 T C -0.545 174.139 174.700 -0.027 0.000 1.166 444 T CA -0.550 61.538 62.100 -0.020 0.000 1.007 444 T CB 1.945 70.863 68.868 0.083 0.000 1.219 444 T HN 0.591 nan 8.240 nan 0.000 0.506 445 D N 0.938 121.334 120.400 -0.007 0.000 2.634 445 D HA 0.203 4.842 4.640 -0.002 0.000 0.262 445 D C 0.772 177.075 176.300 0.004 0.000 1.354 445 D CA 1.049 55.044 54.000 -0.009 0.000 1.028 445 D CB 0.220 41.015 40.800 -0.009 0.000 1.061 445 D HN 0.765 nan 8.370 nan 0.000 0.387 446 D N -1.416 118.993 120.400 0.015 0.000 2.887 446 D HA 0.117 4.756 4.640 -0.002 0.000 0.162 446 D C 0.470 176.793 176.300 0.038 0.000 1.495 446 D CA 0.104 54.117 54.000 0.021 0.000 1.531 446 D CB 0.700 41.507 40.800 0.011 0.000 1.459 446 D HN -0.037 nan 8.370 nan 0.000 0.256 447 D N -1.177 119.247 120.400 0.040 0.000 3.368 447 D HA 0.196 4.835 4.640 -0.002 0.000 0.189 447 D C 0.937 177.259 176.300 0.036 0.000 1.279 447 D CA 2.068 56.108 54.000 0.067 0.000 1.206 447 D CB 0.404 41.268 40.800 0.107 0.000 1.136 447 D HN 0.311 nan 8.370 nan 0.000 0.490 448 T N -0.951 113.613 114.554 0.018 0.000 12.412 448 T HA -0.284 4.065 4.350 -0.002 0.000 0.419 448 T C 0.687 175.348 174.700 -0.065 0.000 1.441 448 T CA 2.350 64.431 62.100 -0.032 0.000 2.384 448 T CB -1.958 66.898 68.868 -0.021 0.000 2.851 448 T HN 0.618 nan 8.240 nan 0.000 0.813 449 S N 1.331 117.011 115.700 -0.034 0.000 2.599 449 S HA 0.824 5.293 4.470 -0.002 0.000 0.294 449 S C -0.881 173.713 174.600 -0.009 0.000 1.094 449 S CA -0.547 57.633 58.200 -0.033 0.000 0.931 449 S CB 2.746 65.930 63.200 -0.028 0.000 1.093 449 S HN 1.296 nan 8.310 nan 0.000 0.488 450 I N 0.897 121.457 120.570 -0.016 0.000 2.649 450 I HA 0.473 4.642 4.170 -0.002 0.000 0.289 450 I C -1.556 174.401 176.117 -0.267 0.000 1.222 450 I CA -0.137 61.092 61.300 -0.119 0.000 1.046 450 I CB 2.043 39.983 38.000 -0.102 0.000 1.272 450 I HN 0.751 nan 8.210 nan 0.000 0.425 451 S N 7.119 122.641 115.700 -0.297 0.000 2.498 451 S HA 0.595 5.064 4.470 -0.002 0.000 0.317 451 S C -0.923 173.517 174.600 -0.266 0.000 1.090 451 S CA -0.324 57.742 58.200 -0.224 0.000 1.089 451 S CB 0.711 63.866 63.200 -0.076 0.000 0.997 451 S HN 0.362 nan 8.310 nan 0.000 0.470 452 F N 1.851 121.895 119.950 0.157 0.000 2.404 452 F HA 0.455 4.981 4.527 -0.002 0.000 0.354 452 F C 0.932 176.901 175.800 0.282 0.000 1.122 452 F CA -0.543 57.609 58.000 0.253 0.000 1.080 452 F CB 1.301 40.620 39.000 0.532 0.000 1.131 452 F HN 0.268 nan 8.300 nan 0.000 0.471 453 T N 2.349 117.035 114.554 0.219 0.000 2.841 453 T HA 0.396 4.745 4.350 -0.002 0.000 0.283 453 T C -1.357 173.372 174.700 0.049 0.000 1.000 453 T CA -0.698 61.524 62.100 0.203 0.000 0.977 453 T CB 0.786 69.684 68.868 0.051 0.000 0.979 453 T HN 0.436 nan 8.240 nan 0.000 0.446 454 W N 2.061 123.481 121.300 0.201 0.000 2.656 454 W HA 0.626 5.285 4.660 -0.002 0.000 0.327 454 W C 0.171 176.670 176.519 -0.033 0.000 1.041 454 W CA -0.934 56.438 57.345 0.045 0.000 1.229 454 W CB 1.456 30.779 29.460 -0.228 0.000 1.397 454 W HN 0.345 nan 8.180 nan 0.000 0.479 455 R N 2.398 123.029 120.500 0.218 0.000 2.439 455 R HA 0.715 5.054 4.340 -0.002 0.000 0.310 455 R C 0.092 176.460 176.300 0.113 0.000 0.955 455 R CA -0.371 55.802 56.100 0.122 0.000 0.853 455 R CB 0.982 31.328 30.300 0.076 0.000 1.171 455 R HN 0.727 nan 8.270 nan 0.000 0.449 456 G N 1.459 110.296 108.800 0.061 0.000 3.075 456 G HA2 0.154 4.113 3.960 -0.002 0.000 0.253 456 G HA3 0.154 4.113 3.960 -0.002 0.000 0.253 456 G C -0.036 174.882 174.900 0.030 0.000 1.353 456 G CA -0.399 44.724 45.100 0.039 0.000 1.051 456 G HN 0.679 nan 8.290 nan 0.000 0.553 457 E N -0.927 119.284 120.200 0.018 0.000 2.051 457 E HA -0.114 4.235 4.350 -0.002 0.000 0.192 457 E C 2.124 178.736 176.600 0.019 0.000 0.991 457 E CA 1.853 58.263 56.400 0.017 0.000 0.799 457 E CB -0.030 29.675 29.700 0.009 0.000 0.748 457 E HN 0.507 nan 8.360 nan 0.000 0.449 458 T N -2.215 112.349 114.554 0.018 0.000 3.132 458 T HA 0.214 4.563 4.350 -0.002 0.000 0.274 458 T C 0.141 174.869 174.700 0.045 0.000 1.011 458 T CA -0.114 62.003 62.100 0.028 0.000 0.899 458 T CB 0.433 69.316 68.868 0.025 0.000 1.089 458 T HN 0.101 nan 8.240 nan 0.000 0.543 459 S N -0.330 115.396 115.700 0.042 0.000 2.643 459 S HA 0.693 5.162 4.470 -0.002 0.000 0.270 459 S C -1.738 172.903 174.600 0.068 0.000 1.166 459 S CA -0.898 57.345 58.200 0.071 0.000 0.815 459 S CB 2.438 65.676 63.200 0.064 0.000 1.139 459 S HN 0.412 nan 8.310 nan 0.000 0.472 460 Q N -0.245 119.629 119.800 0.124 0.000 2.391 460 Q HA 0.701 5.040 4.340 -0.002 0.000 0.279 460 Q C -2.117 174.033 176.000 0.251 0.000 1.028 460 Q CA -0.875 55.013 55.803 0.143 0.000 0.836 460 Q CB 2.129 30.949 28.738 0.136 0.000 1.414 460 Q HN 1.448 nan 8.270 nan 0.000 0.397 461 A N 1.606 124.594 122.820 0.280 0.000 2.517 461 A HA 0.769 5.088 4.320 -0.002 0.000 0.297 461 A C -1.361 176.572 177.584 0.581 0.000 1.050 461 A CA -0.425 51.907 52.037 0.492 0.000 0.694 461 A CB 2.310 21.602 19.000 0.488 0.000 1.277 461 A HN 0.524 nan 8.150 nan 0.000 0.400 462 T N 2.011 116.866 114.554 0.503 0.000 2.879 462 T HA 0.558 4.907 4.350 -0.002 0.000 0.290 462 T C -1.153 173.628 174.700 0.136 0.000 0.993 462 T CA -0.231 62.070 62.100 0.334 0.000 0.975 462 T CB 1.186 70.180 68.868 0.210 0.000 0.981 462 T HN 0.781 nan 8.240 nan 0.000 0.439 463 L N 3.416 124.579 121.223 -0.100 0.000 2.325 463 L HA 0.662 5.001 4.340 -0.002 0.000 0.281 463 L C -0.371 176.514 176.870 0.025 0.000 1.004 463 L CA 0.028 54.724 54.840 -0.240 0.000 0.823 463 L CB 1.575 43.108 42.059 -0.878 0.000 1.236 463 L HN 0.598 nan 8.230 nan 0.000 0.415 464 T N 5.142 119.735 114.554 0.066 0.000 2.795 464 T HA 0.414 4.763 4.350 -0.002 0.000 0.282 464 T C -0.986 173.845 174.700 0.217 0.000 0.980 464 T CA 0.019 62.179 62.100 0.101 0.000 1.012 464 T CB 0.706 69.613 68.868 0.064 0.000 0.936 464 T HN 0.346 nan 8.240 nan 0.000 0.457 465 F N 3.132 123.105 119.950 0.038 0.000 2.382 465 F HA 0.410 4.936 4.527 -0.002 0.000 0.361 465 F C -0.173 175.653 175.800 0.043 0.000 1.109 465 F CA -1.317 56.731 58.000 0.079 0.000 1.031 465 F CB 0.892 40.010 39.000 0.196 0.000 1.234 465 F HN 0.526 nan 8.300 nan 0.000 0.445 466 E N 7.984 128.049 120.200 -0.225 0.000 2.346 466 E HA 0.221 4.570 4.350 -0.002 0.000 0.239 466 E C -2.202 174.172 176.600 -0.376 0.000 0.943 466 E CA -1.708 54.522 56.400 -0.284 0.000 0.751 466 E CB 1.419 31.054 29.700 -0.108 0.000 1.241 466 E HN 0.392 nan 8.360 nan 0.000 0.423 467 P HA -0.095 nan 4.420 nan 0.000 0.225 467 P C 1.279 178.429 177.300 -0.249 0.000 1.156 467 P CA 0.490 63.315 63.100 -0.458 0.000 0.787 467 P CB 0.402 31.762 31.700 -0.566 0.000 0.802 468 K N -0.037 120.234 120.400 -0.215 0.000 2.209 468 K HA -0.047 4.272 4.320 -0.002 0.000 0.204 468 K C 1.984 178.534 176.600 -0.084 0.000 1.048 468 K CA 0.888 57.092 56.287 -0.139 0.000 0.940 468 K CB -0.298 32.134 32.500 -0.114 0.000 0.729 468 K HN 0.157 nan 8.250 nan 0.000 0.451 469 R N -0.549 119.906 120.500 -0.074 0.000 2.241 469 R HA -0.063 4.276 4.340 -0.002 0.000 0.224 469 R C 0.628 176.927 176.300 -0.001 0.000 1.101 469 R CA 0.925 57.007 56.100 -0.031 0.000 0.995 469 R CB 0.158 30.445 30.300 -0.021 0.000 0.870 469 R HN 0.085 nan 8.270 nan 0.000 0.463 470 G N 0.365 109.173 108.800 0.014 0.000 2.965 470 G HA2 0.276 4.235 3.960 -0.002 0.000 0.301 470 G HA3 0.276 4.235 3.960 -0.002 0.000 0.301 470 G C -0.892 174.096 174.900 0.147 0.000 1.878 470 G CA -0.707 44.436 45.100 0.071 0.000 0.828 470 G HN -0.063 nan 8.290 nan 0.000 0.435 471 L N 1.341 122.602 121.223 0.063 0.000 2.379 471 L HA 0.866 5.205 4.340 -0.002 0.000 0.269 471 L C 0.942 177.861 176.870 0.081 0.000 1.084 471 L CA -0.116 54.760 54.840 0.059 0.000 0.802 471 L CB 1.675 43.714 42.059 -0.032 0.000 1.175 471 L HN 0.867 nan 8.230 nan 0.000 0.448 472 G N 0.398 109.263 108.800 0.108 0.000 2.674 472 G HA2 -0.090 3.869 3.960 -0.002 0.000 0.686 472 G HA3 -0.090 3.869 3.960 -0.002 0.000 0.686 472 G C 0.169 175.103 174.900 0.055 0.000 1.195 472 G CA -0.451 44.684 45.100 0.058 0.000 0.776 472 G HN 0.758 nan 8.290 nan 0.000 0.654 473 V N -2.369 117.549 119.914 0.006 0.000 2.626 473 V HA 0.089 4.208 4.120 -0.002 0.000 0.252 473 V C 1.355 177.399 176.094 -0.083 0.000 1.067 473 V CA 2.334 64.609 62.300 -0.042 0.000 1.081 473 V CB -0.144 31.649 31.823 -0.049 0.000 0.686 473 V HN 0.581 nan 8.190 nan 0.000 0.468 474 D N 1.117 121.484 120.400 -0.056 0.000 2.427 474 D HA 0.154 4.793 4.640 -0.002 0.000 0.224 474 D C 0.426 176.690 176.300 -0.061 0.000 1.157 474 D CA 0.040 54.009 54.000 -0.052 0.000 0.828 474 D CB -0.344 40.442 40.800 -0.023 0.000 0.974 474 D HN 0.626 nan 8.370 nan 0.000 0.498 475 N N 0.634 119.272 118.700 -0.102 0.000 2.530 475 N HA 0.013 4.752 4.740 -0.002 0.000 0.273 475 N C 0.692 176.142 175.510 -0.100 0.000 1.173 475 N CA 0.466 53.460 53.050 -0.094 0.000 0.967 475 N CB 1.107 39.533 38.487 -0.102 0.000 1.109 475 N HN -0.072 nan 8.380 nan 0.000 0.453 476 T N -1.820 112.707 114.554 -0.045 0.000 3.043 476 T HA 0.109 4.458 4.350 -0.002 0.000 0.272 476 T C 0.263 174.965 174.700 0.002 0.000 0.990 476 T CA -0.254 61.834 62.100 -0.021 0.000 0.897 476 T CB -0.071 68.793 68.868 -0.006 0.000 1.111 476 T HN 0.330 nan 8.240 nan 0.000 0.529 477 T N 4.967 119.525 114.554 0.008 0.000 2.794 477 T HA 0.393 4.742 4.350 -0.002 0.000 0.296 477 T C -2.693 172.039 174.700 0.053 0.000 0.949 477 T CA -0.982 61.135 62.100 0.029 0.000 1.101 477 T CB 0.979 69.864 68.868 0.027 0.000 0.905 477 T HN 0.078 nan 8.240 nan 0.000 0.516 478 P HA 0.090 nan 4.420 nan 0.000 0.267 478 P C 0.723 178.081 177.300 0.097 0.000 1.205 478 P CA -0.251 62.900 63.100 0.085 0.000 0.765 478 P CB 0.479 32.223 31.700 0.073 0.000 0.828 479 V N 0.488 120.489 119.914 0.144 0.000 3.578 479 V HA 0.626 4.745 4.120 -0.002 0.000 0.290 479 V C 0.435 176.653 176.094 0.207 0.000 1.376 479 V CA 0.068 62.448 62.300 0.133 0.000 1.083 479 V CB -0.471 31.436 31.823 0.140 0.000 0.911 479 V HN 0.459 nan 8.190 nan 0.000 0.433 480 A N 1.130 124.069 122.820 0.199 0.000 2.375 480 A HA 0.932 5.251 4.320 -0.002 0.000 0.295 480 A C -0.975 176.678 177.584 0.116 0.000 1.066 480 A CA -0.440 51.718 52.037 0.201 0.000 0.722 480 A CB 1.617 20.728 19.000 0.185 0.000 1.206 480 A HN 0.253 nan 8.150 nan 0.000 0.435 481 M N 1.917 121.579 119.600 0.103 0.000 2.456 481 M HA 0.657 5.136 4.480 -0.002 0.000 0.324 481 M C -0.870 175.477 176.300 0.079 0.000 1.124 481 M CA -0.641 54.711 55.300 0.086 0.000 0.959 481 M CB 1.677 34.325 32.600 0.081 0.000 1.692 481 M HN 0.593 nan 8.290 nan 0.000 0.444 482 L N 2.335 123.625 121.223 0.112 0.000 2.385 482 L HA 0.649 4.988 4.340 -0.002 0.000 0.273 482 L C -1.245 175.823 176.870 0.330 0.000 0.990 482 L CA 0.035 54.974 54.840 0.166 0.000 0.821 482 L CB 1.678 43.783 42.059 0.076 0.000 1.279 482 L HN 0.753 nan 8.230 nan 0.000 0.412 483 E N 4.420 124.850 120.200 0.383 0.000 2.234 483 E HA 0.573 4.922 4.350 -0.002 0.000 0.266 483 E C -1.914 175.058 176.600 0.620 0.000 0.877 483 E CA -0.494 56.148 56.400 0.404 0.000 0.758 483 E CB 1.986 31.819 29.700 0.223 0.000 1.170 483 E HN 0.640 nan 8.360 nan 0.000 0.415 484 W N 1.632 123.091 121.300 0.264 0.000 3.075 484 W HA 0.554 5.213 4.660 -0.002 0.000 0.334 484 W C -1.566 175.110 176.519 0.262 0.000 1.243 484 W CA -0.788 56.748 57.345 0.318 0.000 1.170 484 W CB 1.050 30.815 29.460 0.508 0.000 1.452 484 W HN 0.317 nan 8.180 nan 0.000 0.572 485 E N 2.046 122.456 120.200 0.350 0.000 2.246 485 E HA 0.323 4.672 4.350 -0.002 0.000 0.266 485 E C -1.177 175.581 176.600 0.263 0.000 0.880 485 E CA -0.448 56.041 56.400 0.148 0.000 0.762 485 E CB 1.788 31.538 29.700 0.084 0.000 1.180 485 E HN 0.578 nan 8.360 nan 0.000 0.416 486 D N 1.393 121.940 120.400 0.244 0.000 3.374 486 D HA 0.210 4.849 4.640 -0.002 0.000 0.259 486 D C 0.578 176.974 176.300 0.160 0.000 1.376 486 D CA -0.262 53.891 54.000 0.255 0.000 1.030 486 D CB -0.191 40.839 40.800 0.385 0.000 1.281 486 D HN 0.211 nan 8.370 nan 0.000 0.637 487 S N -0.740 115.056 115.700 0.161 0.000 2.383 487 S HA 0.058 4.527 4.470 -0.002 0.000 0.227 487 S C 1.809 176.469 174.600 0.100 0.000 1.026 487 S CA 1.080 59.344 58.200 0.107 0.000 0.981 487 S CB -0.529 62.729 63.200 0.096 0.000 0.818 487 S HN 0.629 nan 8.310 nan 0.000 0.472 488 A N 0.703 123.620 122.820 0.162 0.000 2.251 488 A HA 0.571 4.890 4.320 -0.002 0.000 0.209 488 A C 1.195 178.774 177.584 -0.008 0.000 1.187 488 A CA 0.662 52.777 52.037 0.130 0.000 0.823 488 A CB -0.725 18.414 19.000 0.232 0.000 0.846 488 A HN 0.760 nan 8.150 nan 0.000 0.486 489 G N -0.557 108.203 108.800 -0.067 0.000 2.416 489 G HA2 -0.112 3.847 3.960 -0.002 0.000 0.203 489 G HA3 -0.112 3.847 3.960 -0.002 0.000 0.203 489 G C -1.245 173.363 174.900 -0.486 0.000 1.227 489 G CA -0.253 44.713 45.100 -0.223 0.000 1.041 489 G HN 0.225 nan 8.290 nan 0.000 0.546 490 D N 1.700 121.800 120.400 -0.500 0.000 2.304 490 D HA 0.536 5.175 4.640 -0.002 0.000 0.250 490 D C 0.014 175.808 176.300 -0.844 0.000 1.107 490 D CA 0.342 54.031 54.000 -0.518 0.000 0.885 490 D CB 0.581 41.226 40.800 -0.258 0.000 1.192 490 D HN 0.448 nan 8.370 nan 0.000 0.436 491 H N 1.088 119.836 119.070 -0.537 0.000 2.946 491 H HA 0.583 5.138 4.556 -0.002 0.000 0.365 491 H C -0.281 174.684 175.328 -0.605 0.000 1.197 491 H CA -0.680 54.904 56.048 -0.773 0.000 1.131 491 H CB 2.762 31.560 29.762 -1.607 0.000 1.849 491 H HN 0.283 nan 8.280 nan 0.000 0.555 492 R N 0.239 120.588 120.500 -0.253 0.000 2.739 492 R HA 0.439 4.778 4.340 -0.002 0.000 0.271 492 R C -1.473 174.934 176.300 0.179 0.000 1.010 492 R CA -0.552 55.566 56.100 0.030 0.000 0.897 492 R CB 2.479 32.793 30.300 0.023 0.000 1.236 492 R HN 0.607 nan 8.270 nan 0.000 0.466 493 S N 1.138 116.993 115.700 0.259 0.000 2.750 493 S HA 0.234 4.703 4.470 -0.002 0.000 0.276 493 S C -0.860 173.821 174.600 0.135 0.000 1.165 493 S CA -0.653 57.673 58.200 0.211 0.000 1.047 493 S CB 1.180 64.528 63.200 0.247 0.000 1.056 493 S HN 0.684 nan 8.310 nan 0.000 0.481 494 D N 2.245 122.704 120.400 0.098 0.000 2.360 494 D HA 0.141 4.780 4.640 -0.002 0.000 0.210 494 D C -0.516 175.826 176.300 0.070 0.000 1.047 494 D CA 0.342 54.388 54.000 0.077 0.000 0.854 494 D CB 0.472 41.309 40.800 0.062 0.000 0.936 494 D HN 0.534 nan 8.370 nan 0.000 0.514 495 D N 0.509 120.950 120.400 0.069 0.000 2.616 495 D HA 0.120 4.759 4.640 -0.002 0.000 0.238 495 D C 0.913 177.245 176.300 0.054 0.000 1.354 495 D CA -0.396 53.641 54.000 0.061 0.000 0.970 495 D CB 1.381 42.214 40.800 0.055 0.000 1.369 495 D HN -0.130 nan 8.370 nan 0.000 0.585 496 L N 3.164 124.413 121.223 0.044 0.000 2.376 496 L HA 0.058 4.397 4.340 -0.002 0.000 0.219 496 L C 1.911 178.796 176.870 0.026 0.000 1.133 496 L CA 0.623 55.473 54.840 0.017 0.000 0.816 496 L CB -0.014 42.042 42.059 -0.004 0.000 0.933 496 L HN 0.473 nan 8.230 nan 0.000 0.449 497 I N -0.543 120.055 120.570 0.046 0.000 2.512 497 I HA -0.060 4.109 4.170 -0.002 0.000 0.247 497 I C 2.689 178.834 176.117 0.047 0.000 1.094 497 I CA 0.886 62.217 61.300 0.052 0.000 1.427 497 I CB -0.291 37.750 38.000 0.069 0.000 1.149 497 I HN 0.072 nan 8.210 nan 0.000 0.438 498 A N 0.171 123.020 122.820 0.048 0.000 1.929 498 A HA -0.104 4.215 4.320 -0.002 0.000 0.216 498 A C 1.247 178.859 177.584 0.047 0.000 1.176 498 A CA 1.530 53.594 52.037 0.045 0.000 0.628 498 A CB -0.391 18.635 19.000 0.044 0.000 0.816 498 A HN 0.432 nan 8.150 nan 0.000 0.444 499 N N 0.056 118.787 118.700 0.052 0.000 2.841 499 N HA 0.271 5.010 4.740 -0.002 0.000 0.257 499 N C -3.129 172.417 175.510 0.060 0.000 1.396 499 N CA -2.218 50.871 53.050 0.064 0.000 0.823 499 N CB 1.194 39.728 38.487 0.078 0.000 1.162 499 N HN 0.105 nan 8.380 nan 0.000 0.503 500 P HA 0.200 nan 4.420 nan 0.000 0.271 500 P C -2.668 174.629 177.300 -0.005 0.000 1.216 500 P CA -0.929 62.174 63.100 0.005 0.000 0.771 500 P CB 0.259 31.966 31.700 0.011 0.000 0.864 501 P HA 0.100 nan 4.420 nan 0.000 0.276 501 P C -0.677 176.544 177.300 -0.131 0.000 1.253 501 P CA 0.117 63.017 63.100 -0.334 0.000 0.766 501 P CB 0.570 31.567 31.700 -1.173 0.000 0.845 502 V N 4.783 124.759 119.914 0.103 0.000 2.487 502 V HA 0.177 4.296 4.120 -0.002 0.000 0.298 502 V C 0.444 176.703 176.094 0.274 0.000 1.028 502 V CA -0.918 61.478 62.300 0.160 0.000 0.860 502 V CB 2.219 34.115 31.823 0.122 0.000 0.991 502 V HN 0.272 nan 8.190 nan 0.000 0.427 503 V N 4.527 124.577 119.914 0.227 0.000 2.488 503 V HA 0.535 4.654 4.120 -0.002 0.000 0.277 503 V C 0.972 177.162 176.094 0.160 0.000 1.046 503 V CA 0.049 62.488 62.300 0.232 0.000 0.986 503 V CB 1.148 33.026 31.823 0.092 0.000 0.989 503 V HN 1.062 nan 8.190 nan 0.000 0.475 504 A N 0.000 122.923 122.820 0.172 0.000 2.254 504 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 504 A CA 0.000 52.108 52.037 0.119 0.000 0.836 504 A CB 0.000 19.084 19.000 0.140 0.000 0.831 504 A HN 0.000 nan 8.150 nan 0.000 0.486