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 2wr7_1_B DATA FIRST_RESID 5 DATA SEQUENCE DQIcIGYHAN NSTEKVDTIL ERNVTVTHAK DILEKTHNGK LcKLNGIPPL DATA SEQUENCE ELGDcSIAGW LLGNPEcDRL LSVPEWSYIM EKENPRDGLc YPGSFNDYEE DATA SEQUENCE LKHLLSSVKH FEKVKILPKD RWTQHTTTGG SRAcAVSGNP SFFRNMVWLT DATA SEQUENCE EKGSNYPVAK GSYNNTSGEQ MLIIWGVHHP NDETEQRTLY QNVGTYVSVG DATA SEQUENCE TSTLNKRSTP DIATRPKVNG LGSRMEFSWT LLDMWDTINF ESTGNLIAPE DATA SEQUENCE YGFKISKRGS SGIMKTEGTL ENcETKcQTP LGAINTTLPF HNVHPLTIGE DATA SEQUENCE cPKYVKSEKL VLATGLRNVP XXXXXGLFGA IAGFIEGGWQ GMIDGWYGYH DATA SEQUENCE HSNDQGSGYA ADKESTQKAF DGITNKVNSV IEKMNTQFEA VGKEFSNLER DATA SEQUENCE RLENLNKKME DGFLDVWTYN AELLVLMENE RTLDFHDSNV KNLYDKVRMQ DATA SEQUENCE LRDNVKELGN GcFEFYHKcD DEcMNSVKNG TYDYPKYEEE S 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.460 176.300 0.266 0.000 2.045 5 D CA 0.000 54.059 54.000 0.099 0.000 0.868 5 D CB 0.000 40.777 40.800 -0.038 0.000 0.688 6 Q N 0.140 120.097 119.800 0.262 0.000 2.389 6 Q HA 0.775 5.118 4.340 0.005 0.000 0.277 6 Q C -1.325 174.897 176.000 0.371 0.000 1.082 6 Q CA -0.984 55.017 55.803 0.331 0.000 0.810 6 Q CB 2.946 31.794 28.738 0.184 0.000 1.374 6 Q HN 0.547 nan 8.270 nan 0.000 0.422 7 I N 1.301 122.130 120.570 0.432 0.000 2.493 7 I HA 0.596 4.769 4.170 0.005 0.000 0.298 7 I C -1.328 175.048 176.117 0.431 0.000 0.998 7 I CA -0.854 60.699 61.300 0.421 0.000 1.137 7 I CB 1.409 39.657 38.000 0.414 0.000 1.310 7 I HN 0.882 nan 8.210 nan 0.000 0.445 8 c N 7.018 125.904 118.600 0.477 0.000 2.507 8 c HA 0.577 5.150 4.570 0.005 0.000 0.319 8 c C -0.293 174.198 174.090 0.668 0.000 1.208 8 c CA -0.575 56.068 56.329 0.523 0.000 1.619 8 c CB 1.235 44.039 42.510 0.490 0.000 2.230 8 c HN 0.511 nan 8.230 nan 0.000 0.492 9 I N 2.746 123.647 120.570 0.553 0.000 2.353 9 I HA 0.729 4.902 4.170 0.005 0.000 0.293 9 I C 0.758 176.951 176.117 0.128 0.000 0.992 9 I CA 0.926 62.461 61.300 0.392 0.000 1.268 9 I CB 1.158 39.398 38.000 0.400 0.000 1.387 9 I HN 0.881 nan 8.210 nan 0.000 0.478 10 G N 4.619 113.309 108.800 -0.184 0.000 2.663 10 G HA2 0.680 4.643 3.960 0.005 0.000 0.299 10 G HA3 0.680 4.643 3.960 0.005 0.000 0.299 10 G C -1.958 172.624 174.900 -0.530 0.000 1.372 10 G CA -0.530 43.907 45.100 -1.106 0.000 0.781 10 G HN 0.468 nan 8.290 nan 0.000 0.491 11 Y N -2.155 117.743 120.300 -0.671 0.000 2.597 11 Y HA 0.760 5.314 4.550 0.008 0.000 0.340 11 Y C -0.365 175.508 175.900 -0.045 0.000 1.097 11 Y CA -1.567 56.450 58.100 -0.138 0.000 1.037 11 Y CB 0.833 39.247 38.460 -0.077 0.000 1.305 11 Y HN 0.807 nan 8.280 nan 0.000 0.463 12 H N 1.375 120.575 119.070 0.216 0.000 2.897 12 H HA 0.615 5.173 4.556 0.004 0.000 0.347 12 H C -0.893 174.508 175.328 0.121 0.000 1.068 12 H CA 0.715 56.870 56.048 0.177 0.000 1.426 12 H CB 0.689 30.616 29.762 0.276 0.000 1.410 12 H HN 1.001 nan 8.280 nan 0.000 0.597 13 A N 4.599 127.102 122.820 -0.528 0.000 2.475 13 A HA 0.520 4.843 4.320 0.005 0.000 0.301 13 A C -0.930 176.296 177.584 -0.596 0.000 1.059 13 A CA -0.553 51.238 52.037 -0.410 0.000 0.710 13 A CB 1.337 20.215 19.000 -0.202 0.000 1.288 13 A HN 0.977 nan 8.150 nan 0.000 0.408 14 N N -0.109 118.396 118.700 -0.325 0.000 3.387 14 N HA 0.292 5.035 4.740 0.005 0.000 0.322 14 N C -0.225 175.226 175.510 -0.097 0.000 1.588 14 N CA -0.236 52.703 53.050 -0.185 0.000 0.778 14 N CB 0.204 38.666 38.487 -0.042 0.000 1.883 14 N HN 0.381 nan 8.380 nan 0.000 0.628 15 N N -1.358 117.312 118.700 -0.050 0.000 2.280 15 N HA 0.057 4.800 4.740 0.005 0.000 0.192 15 N C -0.251 175.240 175.510 -0.032 0.000 1.109 15 N CA -0.235 52.794 53.050 -0.035 0.000 0.855 15 N CB -0.359 38.118 38.487 -0.016 0.000 0.974 15 N HN 0.509 nan 8.380 nan 0.000 0.482 16 S N 0.312 115.984 115.700 -0.046 0.000 2.558 16 S HA 0.062 4.534 4.470 0.005 0.000 0.291 16 S C 0.981 175.559 174.600 -0.036 0.000 1.306 16 S CA 0.533 58.706 58.200 -0.044 0.000 1.056 16 S CB 0.254 63.402 63.200 -0.086 0.000 0.836 16 S HN 0.538 nan 8.310 nan 0.000 0.504 17 T N 0.540 115.081 114.554 -0.022 0.000 3.091 17 T HA 0.306 4.659 4.350 0.005 0.000 0.277 17 T C 0.109 174.801 174.700 -0.012 0.000 0.996 17 T CA -0.410 61.680 62.100 -0.017 0.000 0.897 17 T CB -0.101 68.760 68.868 -0.011 0.000 1.109 17 T HN 0.652 nan 8.240 nan 0.000 0.534 18 E N 2.382 122.575 120.200 -0.011 0.000 2.376 18 E HA 0.202 4.555 4.350 0.005 0.000 0.266 18 E C -0.369 176.228 176.600 -0.004 0.000 1.009 18 E CA 0.109 56.508 56.400 -0.001 0.000 0.902 18 E CB 0.443 30.148 29.700 0.008 0.000 0.972 18 E HN 0.228 nan 8.360 nan 0.000 0.439 19 K N 3.242 123.642 120.400 -0.001 0.000 2.270 19 K HA 0.429 4.751 4.320 0.005 0.000 0.255 19 K C -0.711 175.889 176.600 -0.000 0.000 0.936 19 K CA -0.905 55.380 56.287 -0.004 0.000 0.809 19 K CB 1.808 34.304 32.500 -0.007 0.000 1.131 19 K HN 0.440 nan 8.250 nan 0.000 0.427 20 V N -1.628 118.285 119.914 -0.002 0.000 3.126 20 V HA 0.602 4.724 4.120 0.005 0.000 0.314 20 V C -0.869 175.220 176.094 -0.009 0.000 1.138 20 V CA -0.893 61.406 62.300 -0.002 0.000 1.034 20 V CB 2.271 34.097 31.823 0.006 0.000 1.075 20 V HN 0.580 nan 8.190 nan 0.000 0.442 21 D N 1.117 121.508 120.400 -0.014 0.000 2.342 21 D HA 0.719 5.362 4.640 0.005 0.000 0.243 21 D C -0.306 175.981 176.300 -0.022 0.000 1.019 21 D CA 0.089 54.077 54.000 -0.020 0.000 0.864 21 D CB 2.205 42.989 40.800 -0.028 0.000 1.315 21 D HN 1.103 nan 8.370 nan 0.000 0.468 22 T N -2.084 112.457 114.554 -0.023 0.000 2.916 22 T HA 0.348 4.701 4.350 0.005 0.000 0.292 22 T C 1.453 176.135 174.700 -0.030 0.000 1.064 22 T CA -0.741 61.345 62.100 -0.023 0.000 1.011 22 T CB 0.988 69.847 68.868 -0.016 0.000 1.152 22 T HN 0.134 nan 8.240 nan 0.000 0.510 23 I N 0.689 121.240 120.570 -0.032 0.000 2.315 23 I HA -0.123 4.049 4.170 0.005 0.000 0.251 23 I C 2.022 178.121 176.117 -0.029 0.000 1.125 23 I CA 1.636 62.915 61.300 -0.035 0.000 1.392 23 I CB -0.840 37.140 38.000 -0.033 0.000 1.065 23 I HN 0.663 nan 8.210 nan 0.000 0.424 24 L N -0.982 120.226 121.223 -0.024 0.000 2.357 24 L HA 0.107 4.449 4.340 0.005 0.000 0.211 24 L C 0.834 177.691 176.870 -0.022 0.000 1.075 24 L CA 0.415 55.242 54.840 -0.022 0.000 0.830 24 L CB 0.040 42.086 42.059 -0.022 0.000 0.996 24 L HN 0.143 nan 8.230 nan 0.000 0.467 25 E N 0.143 120.330 120.200 -0.022 0.000 2.359 25 E HA 0.514 4.867 4.350 0.005 0.000 0.266 25 E C -0.918 175.669 176.600 -0.021 0.000 0.920 25 E CA -0.794 55.593 56.400 -0.020 0.000 0.788 25 E CB 2.291 31.980 29.700 -0.020 0.000 1.279 25 E HN 0.076 nan 8.360 nan 0.000 0.438 26 R N 1.090 121.578 120.500 -0.019 0.000 2.807 26 R HA 0.453 4.795 4.340 0.005 0.000 0.276 26 R C -0.561 175.729 176.300 -0.017 0.000 0.979 26 R CA -1.046 55.042 56.100 -0.019 0.000 0.928 26 R CB 0.899 31.188 30.300 -0.019 0.000 1.191 26 R HN 0.467 nan 8.270 nan 0.000 0.471 27 N N -0.562 118.128 118.700 -0.016 0.000 2.756 27 N HA -0.128 4.615 4.740 0.005 0.000 0.248 27 N C -0.873 174.628 175.510 -0.015 0.000 1.062 27 N CA 0.537 53.578 53.050 -0.014 0.000 0.696 27 N CB -1.303 37.176 38.487 -0.013 0.000 0.946 27 N HN 0.395 nan 8.380 nan 0.000 0.548 28 V N 0.753 120.658 119.914 -0.015 0.000 2.432 28 V HA 0.189 4.312 4.120 0.005 0.000 0.271 28 V C 1.028 177.112 176.094 -0.018 0.000 1.046 28 V CA -0.249 62.041 62.300 -0.018 0.000 0.945 28 V CB 1.552 33.364 31.823 -0.018 0.000 0.992 28 V HN 0.237 nan 8.190 nan 0.000 0.471 29 T N 5.747 120.288 114.554 -0.022 0.000 2.779 29 T HA 0.425 4.777 4.350 0.005 0.000 0.296 29 T C -0.005 174.674 174.700 -0.034 0.000 0.938 29 T CA -0.158 61.927 62.100 -0.025 0.000 1.119 29 T CB 0.806 69.658 68.868 -0.027 0.000 0.891 29 T HN 0.680 nan 8.240 nan 0.000 0.526 30 V N 1.174 121.067 119.914 -0.035 0.000 2.919 30 V HA 0.626 4.749 4.120 0.005 0.000 0.316 30 V C 1.274 177.314 176.094 -0.090 0.000 1.077 30 V CA -0.702 61.569 62.300 -0.048 0.000 0.977 30 V CB 1.322 33.135 31.823 -0.016 0.000 1.039 30 V HN 0.837 nan 8.190 nan 0.000 0.441 31 T N -0.958 113.506 114.554 -0.149 0.000 2.995 31 T HA 0.106 4.458 4.350 0.005 0.000 0.269 31 T C 0.449 174.701 174.700 -0.747 0.000 1.091 31 T CA 1.400 63.278 62.100 -0.370 0.000 1.128 31 T CB -0.612 68.098 68.868 -0.264 0.000 0.891 31 T HN 0.947 nan 8.240 nan 0.000 0.492 32 H N -0.215 118.926 119.070 0.118 0.000 3.046 32 H HA 0.744 5.302 4.556 0.003 0.000 0.363 32 H C -0.862 174.526 175.328 0.101 0.000 1.203 32 H CA -0.594 55.538 56.048 0.140 0.000 1.169 32 H CB 1.873 31.778 29.762 0.238 0.000 1.851 32 H HN 0.409 nan 8.280 nan 0.000 0.546 33 A N 1.938 124.879 122.820 0.202 0.000 2.574 33 A HA 0.661 4.984 4.320 0.005 0.000 0.297 33 A C -1.538 176.112 177.584 0.110 0.000 1.062 33 A CA -0.810 51.302 52.037 0.125 0.000 0.686 33 A CB 1.947 20.994 19.000 0.077 0.000 1.285 33 A HN 0.338 nan 8.150 nan 0.000 0.403 34 K N 1.629 122.080 120.400 0.085 0.000 2.413 34 K HA 0.355 4.678 4.320 0.005 0.000 0.257 34 K C -1.589 175.044 176.600 0.055 0.000 0.946 34 K CA -0.408 55.919 56.287 0.067 0.000 0.823 34 K CB 1.676 34.210 32.500 0.056 0.000 1.109 34 K HN 0.847 nan 8.250 nan 0.000 0.427 35 D N 3.656 124.086 120.400 0.051 0.000 2.308 35 D HA 0.111 4.753 4.640 0.005 0.000 0.251 35 D C 0.983 177.315 176.300 0.055 0.000 1.127 35 D CA -0.271 53.759 54.000 0.051 0.000 0.876 35 D CB 0.675 41.502 40.800 0.045 0.000 1.176 35 D HN 0.597 nan 8.370 nan 0.000 0.446 36 I N 1.186 121.802 120.570 0.076 0.000 3.974 36 I HA 0.318 4.491 4.170 0.005 0.000 0.334 36 I C -0.583 175.618 176.117 0.141 0.000 1.437 36 I CA -0.499 60.855 61.300 0.091 0.000 1.113 36 I CB 0.324 38.394 38.000 0.116 0.000 1.063 36 I HN 0.061 nan 8.210 nan 0.000 0.400 37 L N 1.987 123.283 121.223 0.121 0.000 2.298 37 L HA 0.552 4.895 4.340 0.005 0.000 0.284 37 L C -0.152 176.779 176.870 0.101 0.000 1.013 37 L CA -0.299 54.621 54.840 0.133 0.000 0.824 37 L CB 1.311 43.426 42.059 0.092 0.000 1.221 37 L HN 0.107 nan 8.230 nan 0.000 0.418 38 E N 3.998 124.270 120.200 0.120 0.000 2.316 38 E HA 0.238 4.591 4.350 0.005 0.000 0.275 38 E C -0.200 176.483 176.600 0.139 0.000 1.029 38 E CA 0.333 56.799 56.400 0.110 0.000 0.871 38 E CB 0.651 30.414 29.700 0.105 0.000 1.022 38 E HN 0.636 nan 8.360 nan 0.000 0.418 39 K N 1.580 122.045 120.400 0.107 0.000 2.517 39 K HA 0.223 4.546 4.320 0.005 0.000 0.210 39 K C -0.449 176.224 176.600 0.122 0.000 1.166 39 K CA -0.362 56.000 56.287 0.125 0.000 1.030 39 K CB 0.719 33.274 32.500 0.092 0.000 0.974 39 K HN 0.315 nan 8.250 nan 0.000 0.585 40 T N 2.018 116.621 114.554 0.082 0.000 2.823 40 T HA 0.380 4.732 4.350 0.005 0.000 0.279 40 T C -0.608 174.130 174.700 0.063 0.000 0.998 40 T CA -0.700 61.412 62.100 0.021 0.000 0.994 40 T CB 1.015 69.870 68.868 -0.023 0.000 0.960 40 T HN 0.392 nan 8.240 nan 0.000 0.448 41 H N 0.255 119.325 119.070 0.001 0.000 2.927 41 H HA 0.663 5.222 4.556 0.004 0.000 0.316 41 H C 0.480 175.800 175.328 -0.014 0.000 1.403 41 H CA -1.126 54.911 56.048 -0.018 0.000 1.288 41 H CB 0.646 30.393 29.762 -0.024 0.000 1.944 41 H HN 0.415 nan 8.280 nan 0.000 0.629 42 N N -1.141 117.614 118.700 0.091 0.000 2.203 42 N HA 0.149 4.892 4.740 0.005 0.000 0.207 42 N C 1.129 176.679 175.510 0.067 0.000 1.130 42 N CA 0.125 53.185 53.050 0.018 0.000 0.861 42 N CB 0.613 39.112 38.487 0.019 0.000 1.005 42 N HN 1.139 nan 8.380 nan 0.000 0.507 43 G N -0.156 108.798 108.800 0.257 0.000 2.189 43 G HA2 -0.334 3.629 3.960 0.005 0.000 0.267 43 G HA3 -0.334 3.629 3.960 0.005 0.000 0.267 43 G C -0.231 174.729 174.900 0.100 0.000 0.975 43 G CA 0.661 45.891 45.100 0.217 0.000 0.644 43 G HN 0.514 nan 8.290 nan 0.000 0.537 44 K N -0.435 120.008 120.400 0.072 0.000 2.203 44 K HA 0.717 5.040 4.320 0.005 0.000 0.251 44 K C 0.090 176.698 176.600 0.013 0.000 0.944 44 K CA -0.896 55.409 56.287 0.030 0.000 0.829 44 K CB 1.629 34.143 32.500 0.023 0.000 1.125 44 K HN 0.119 nan 8.250 nan 0.000 0.430 45 L N 2.325 123.556 121.223 0.013 0.000 2.292 45 L HA 0.409 4.752 4.340 0.005 0.000 0.284 45 L C -0.528 176.377 176.870 0.059 0.000 1.065 45 L CA -0.684 54.179 54.840 0.038 0.000 0.806 45 L CB 0.910 42.995 42.059 0.042 0.000 1.175 45 L HN 0.658 nan 8.230 nan 0.000 0.431 46 c N 0.905 119.565 118.600 0.101 0.000 3.108 46 c HA 0.448 5.021 4.570 0.005 0.000 0.321 46 c C 0.021 174.198 174.090 0.145 0.000 1.357 46 c CA -1.477 54.903 56.329 0.085 0.000 1.562 46 c CB 1.976 44.515 42.510 0.049 0.000 2.003 46 c HN 0.677 nan 8.230 nan 0.000 0.460 47 K N 0.674 121.128 120.400 0.090 0.000 2.414 47 K HA 0.316 4.639 4.320 0.005 0.000 0.272 47 K C -0.870 175.812 176.600 0.137 0.000 0.993 47 K CA -0.182 56.166 56.287 0.102 0.000 0.964 47 K CB 0.348 32.881 32.500 0.053 0.000 0.925 47 K HN 0.431 nan 8.250 nan 0.000 0.487 48 L N 3.439 124.770 121.223 0.180 0.000 2.337 48 L HA 0.202 4.545 4.340 0.005 0.000 0.269 48 L C -0.938 176.011 176.870 0.131 0.000 1.018 48 L CA 0.148 55.090 54.840 0.170 0.000 0.876 48 L CB -0.292 41.928 42.059 0.268 0.000 1.236 48 L HN 0.754 nan 8.230 nan 0.000 0.436 49 N N 3.759 122.511 118.700 0.087 0.000 2.783 49 N HA -0.159 4.584 4.740 0.005 0.000 0.247 49 N C 0.864 176.401 175.510 0.046 0.000 1.089 49 N CA 0.838 53.925 53.050 0.062 0.000 0.690 49 N CB -1.247 37.281 38.487 0.070 0.000 0.991 49 N HN 1.190 nan 8.380 nan 0.000 0.552 50 G N -1.145 107.682 108.800 0.045 0.000 2.176 50 G HA2 -0.302 3.661 3.960 0.005 0.000 0.253 50 G HA3 -0.302 3.661 3.960 0.005 0.000 0.253 50 G C 0.041 174.962 174.900 0.034 0.000 0.979 50 G CA 0.393 45.513 45.100 0.033 0.000 0.641 50 G HN 0.469 nan 8.290 nan 0.000 0.530 51 I N 2.989 123.589 120.570 0.050 0.000 2.410 51 I HA 0.326 4.499 4.170 0.005 0.000 0.286 51 I C -1.816 174.332 176.117 0.052 0.000 1.009 51 I CA -2.530 58.797 61.300 0.045 0.000 1.111 51 I CB 2.392 40.415 38.000 0.038 0.000 1.262 51 I HN -0.091 nan 8.210 nan 0.000 0.443 52 P HA 0.161 nan 4.420 nan 0.000 0.270 52 P C -2.760 174.480 177.300 -0.101 0.000 1.223 52 P CA -1.166 61.916 63.100 -0.031 0.000 0.785 52 P CB -0.018 31.662 31.700 -0.034 0.000 0.923 53 P HA 0.233 nan 4.420 nan 0.000 0.286 53 P C -0.447 176.564 177.300 -0.482 0.000 1.261 53 P CA -0.794 61.904 63.100 -0.671 0.000 0.821 53 P CB 0.432 31.208 31.700 -1.541 0.000 1.013 54 L N 2.396 123.260 121.223 -0.599 0.000 2.534 54 L HA 0.095 4.437 4.340 0.005 0.000 0.271 54 L C 0.069 176.522 176.870 -0.696 0.000 1.178 54 L CA 0.741 55.096 54.840 -0.809 0.000 0.907 54 L CB -0.744 40.368 42.059 -1.579 0.000 1.164 54 L HN 0.312 nan 8.230 nan 0.000 0.482 55 E N 6.028 125.899 120.200 -0.548 0.000 2.109 55 E HA 0.183 4.536 4.350 0.005 0.000 0.278 55 E C 0.411 176.731 176.600 -0.467 0.000 0.954 55 E CA -0.223 55.918 56.400 -0.433 0.000 0.779 55 E CB 1.221 30.744 29.700 -0.295 0.000 1.093 55 E HN 0.711 nan 8.360 nan 0.000 0.401 56 L N 2.444 123.402 121.223 -0.442 0.000 2.554 56 L HA 0.172 4.515 4.340 0.005 0.000 0.225 56 L C 1.259 177.966 176.870 -0.271 0.000 1.104 56 L CA 0.422 54.995 54.840 -0.444 0.000 0.866 56 L CB -0.283 41.504 42.059 -0.454 0.000 1.047 56 L HN 0.895 nan 8.230 nan 0.000 0.468 57 G N 0.883 109.556 108.800 -0.213 0.000 2.514 57 G HA2 -0.310 3.653 3.960 0.005 0.000 0.265 57 G HA3 -0.310 3.653 3.960 0.005 0.000 0.265 57 G C 0.133 174.967 174.900 -0.110 0.000 1.150 57 G CA 0.209 45.224 45.100 -0.142 0.000 0.959 57 G HN 0.249 nan 8.290 nan 0.000 0.556 58 D N 0.855 121.207 120.400 -0.079 0.000 2.336 58 D HA 0.267 4.910 4.640 0.005 0.000 0.228 58 D C 0.566 176.837 176.300 -0.048 0.000 1.120 58 D CA 0.434 54.400 54.000 -0.056 0.000 0.839 58 D CB -0.239 40.539 40.800 -0.036 0.000 0.932 58 D HN 0.461 nan 8.370 nan 0.000 0.509 59 c N 0.842 119.400 118.600 -0.070 0.000 2.364 59 c HA 0.514 5.086 4.570 0.005 0.000 0.356 59 c C 1.046 175.100 174.090 -0.060 0.000 1.201 59 c CA -0.774 55.528 56.329 -0.046 0.000 2.227 59 c CB 1.239 43.728 42.510 -0.035 0.000 2.387 59 c HN 0.290 nan 8.230 nan 0.000 0.546 60 S N 1.881 117.575 115.700 -0.010 0.000 2.713 60 S HA 0.506 4.979 4.470 0.005 0.000 0.283 60 S C 0.963 175.581 174.600 0.030 0.000 1.161 60 S CA -0.613 57.587 58.200 0.001 0.000 0.999 60 S CB 0.431 63.662 63.200 0.052 0.000 1.039 60 S HN 0.608 nan 8.310 nan 0.000 0.548 61 I N 0.961 121.549 120.570 0.029 0.000 2.226 61 I HA -0.172 4.001 4.170 0.005 0.000 0.245 61 I C 2.919 179.076 176.117 0.066 0.000 1.100 61 I CA 1.561 62.899 61.300 0.063 0.000 1.374 61 I CB -1.157 36.792 38.000 -0.086 0.000 1.057 61 I HN 0.854 nan 8.210 nan 0.000 0.413 62 A N 1.328 124.177 122.820 0.049 0.000 1.883 62 A HA -0.175 4.148 4.320 0.005 0.000 0.217 62 A C 2.467 180.013 177.584 -0.063 0.000 1.186 62 A CA 2.171 54.133 52.037 -0.126 0.000 0.624 62 A CB -1.482 17.334 19.000 -0.307 0.000 0.822 62 A HN 0.461 nan 8.150 nan 0.000 0.444 63 G N -1.940 106.867 108.800 0.011 0.000 2.422 63 G HA2 -0.252 3.711 3.960 0.005 0.000 0.218 63 G HA3 -0.252 3.711 3.960 0.005 0.000 0.218 63 G C 1.372 176.323 174.900 0.084 0.000 1.146 63 G CA 1.115 46.251 45.100 0.060 0.000 0.769 63 G HN 0.717 nan 8.290 nan 0.000 0.547 64 W N 1.316 122.548 121.300 -0.113 0.000 2.379 64 W HA 0.051 4.714 4.660 0.005 0.000 0.307 64 W C 2.200 178.637 176.519 -0.137 0.000 1.200 64 W CA 1.135 58.397 57.345 -0.138 0.000 1.297 64 W CB -0.437 28.895 29.460 -0.214 0.000 1.140 64 W HN 0.113 nan 8.180 nan 0.000 0.507 65 L N 0.228 121.172 121.223 -0.466 0.000 2.093 65 L HA -0.190 4.153 4.340 0.005 0.000 0.208 65 L C 2.478 179.182 176.870 -0.277 0.000 1.085 65 L CA 1.074 55.530 54.840 -0.640 0.000 0.755 65 L CB -0.932 40.798 42.059 -0.548 0.000 0.904 65 L HN 0.057 nan 8.230 nan 0.000 0.435 66 L N -0.349 120.712 121.223 -0.271 0.000 2.156 66 L HA 0.030 4.373 4.340 0.005 0.000 0.208 66 L C 1.255 178.060 176.870 -0.108 0.000 1.095 66 L CA 0.837 55.451 54.840 -0.377 0.000 0.770 66 L CB -0.517 40.962 42.059 -0.967 0.000 0.914 66 L HN 0.493 nan 8.230 nan 0.000 0.439 67 G N 0.817 109.604 108.800 -0.022 0.000 2.288 67 G HA2 -0.235 3.727 3.960 0.005 0.000 0.205 67 G HA3 -0.235 3.727 3.960 0.005 0.000 0.205 67 G C -0.100 174.888 174.900 0.148 0.000 1.071 67 G CA -0.254 44.878 45.100 0.054 0.000 0.788 67 G HN 0.299 nan 8.290 nan 0.000 0.491 68 N N 0.580 119.396 118.700 0.194 0.000 2.359 68 N HA 0.117 4.860 4.740 0.005 0.000 0.261 68 N C -0.335 175.206 175.510 0.052 0.000 1.267 68 N CA -0.833 52.298 53.050 0.135 0.000 0.864 68 N CB 1.084 39.654 38.487 0.138 0.000 1.063 68 N HN 0.134 nan 8.380 nan 0.000 0.474 69 P HA -0.107 nan 4.420 nan 0.000 0.218 69 P C 0.691 178.003 177.300 0.020 0.000 1.148 69 P CA 1.035 64.143 63.100 0.013 0.000 0.822 69 P CB 0.293 31.991 31.700 -0.003 0.000 0.784 70 E N -1.477 118.732 120.200 0.014 0.000 2.472 70 E HA -0.094 4.259 4.350 0.005 0.000 0.200 70 E C 0.714 177.328 176.600 0.024 0.000 1.046 70 E CA 0.586 56.995 56.400 0.015 0.000 0.871 70 E CB -1.049 28.656 29.700 0.010 0.000 0.806 70 E HN 0.206 nan 8.360 nan 0.000 0.533 71 c N 0.218 118.844 118.600 0.043 0.000 3.104 71 c HA 0.193 4.765 4.570 0.005 0.000 0.284 71 c C 1.396 175.526 174.090 0.068 0.000 1.326 71 c CA -0.772 55.593 56.329 0.060 0.000 1.725 71 c CB -0.322 42.253 42.510 0.110 0.000 2.156 71 c HN 0.302 nan 8.230 nan 0.000 0.638 72 D N 1.990 122.420 120.400 0.050 0.000 2.172 72 D HA -0.157 4.486 4.640 0.005 0.000 0.196 72 D C 1.923 178.248 176.300 0.042 0.000 0.999 72 D CA 1.297 55.325 54.000 0.046 0.000 0.856 72 D CB -0.152 40.668 40.800 0.034 0.000 0.934 72 D HN 0.560 nan 8.370 nan 0.000 0.453 73 R N -0.199 120.317 120.500 0.027 0.000 2.335 73 R HA 0.212 4.555 4.340 0.005 0.000 0.223 73 R C 0.389 176.690 176.300 0.001 0.000 0.940 73 R CA -0.217 55.891 56.100 0.013 0.000 1.086 73 R CB 0.237 30.537 30.300 0.000 0.000 1.073 73 R HN 0.145 nan 8.270 nan 0.000 0.504 74 L N 1.501 122.732 121.223 0.013 0.000 2.410 74 L HA -0.004 4.339 4.340 0.005 0.000 0.273 74 L C 1.717 178.575 176.870 -0.020 0.000 1.152 74 L CA 0.050 54.871 54.840 -0.033 0.000 0.855 74 L CB 0.689 42.720 42.059 -0.047 0.000 1.129 74 L HN 0.220 nan 8.230 nan 0.000 0.463 75 L N 2.479 123.660 121.223 -0.069 0.000 1.944 75 L HA -0.200 4.143 4.340 0.005 0.000 0.218 75 L C 0.668 177.534 176.870 -0.007 0.000 1.075 75 L CA 1.192 56.005 54.840 -0.045 0.000 0.767 75 L CB 0.059 42.071 42.059 -0.078 0.000 0.890 75 L HN 0.899 nan 8.230 nan 0.000 0.434 76 S N -1.201 114.464 115.700 -0.059 0.000 2.935 76 S HA -0.071 4.401 4.470 0.005 0.000 0.851 76 S C -0.592 174.076 174.600 0.113 0.000 0.902 76 S CA 0.109 58.333 58.200 0.040 0.000 1.428 76 S CB -0.838 62.497 63.200 0.224 0.000 1.024 76 S HN 0.309 nan 8.310 nan 0.000 0.334 77 V N 3.339 123.349 119.914 0.161 0.000 2.919 77 V HA 0.674 4.797 4.120 0.005 0.000 0.316 77 V C -1.811 174.475 176.094 0.320 0.000 1.077 77 V CA -1.754 60.664 62.300 0.197 0.000 0.977 77 V CB 1.801 33.716 31.823 0.152 0.000 1.039 77 V HN 0.591 nan 8.190 nan 0.000 0.441 78 P HA 0.206 nan 4.420 nan 0.000 0.255 78 P C -0.131 177.190 177.300 0.035 0.000 1.248 78 P CA 0.442 63.644 63.100 0.170 0.000 0.807 78 P CB 0.432 32.236 31.700 0.172 0.000 1.150 79 E N 0.125 120.337 120.200 0.020 0.000 2.343 79 E HA 0.423 4.776 4.350 0.005 0.000 0.286 79 E C -1.780 174.781 176.600 -0.065 0.000 0.915 79 E CA -0.915 55.376 56.400 -0.182 0.000 0.784 79 E CB 1.241 30.898 29.700 -0.073 0.000 1.251 79 E HN -0.016 nan 8.360 nan 0.000 0.407 80 W N 2.378 123.629 121.300 -0.082 0.000 3.040 80 W HA 0.604 5.266 4.660 0.004 0.000 0.344 80 W C 0.039 176.502 176.519 -0.094 0.000 1.201 80 W CA -0.361 56.902 57.345 -0.137 0.000 1.119 80 W CB 0.615 29.928 29.460 -0.243 0.000 1.478 80 W HN 0.314 nan 8.180 nan 0.000 0.586 81 S N -0.741 115.084 115.700 0.208 0.000 2.578 81 S HA 0.397 4.870 4.470 0.005 0.000 0.228 81 S C -0.601 174.235 174.600 0.394 0.000 1.022 81 S CA 0.281 58.606 58.200 0.209 0.000 0.967 81 S CB -0.478 62.853 63.200 0.219 0.000 0.914 81 S HN 1.037 nan 8.310 nan 0.000 0.515 82 Y N -1.464 118.969 120.300 0.222 0.000 2.661 82 Y HA 0.640 5.193 4.550 0.006 0.000 0.339 82 Y C -2.140 173.723 175.900 -0.061 0.000 1.186 82 Y CA -1.701 56.453 58.100 0.090 0.000 1.137 82 Y CB 0.207 38.687 38.460 0.033 0.000 1.354 82 Y HN 0.013 nan 8.280 nan 0.000 0.469 83 I N 4.172 124.683 120.570 -0.098 0.000 2.412 83 I HA 0.455 4.628 4.170 0.005 0.000 0.296 83 I C -0.424 175.555 176.117 -0.230 0.000 0.987 83 I CA -1.079 59.988 61.300 -0.388 0.000 1.180 83 I CB 1.834 39.548 38.000 -0.477 0.000 1.340 83 I HN 0.594 nan 8.210 nan 0.000 0.455 84 M N 5.814 125.212 119.600 -0.336 0.000 2.113 84 M HA 0.397 4.880 4.480 0.005 0.000 0.352 84 M C -0.466 175.692 176.300 -0.237 0.000 1.170 84 M CA -0.061 55.114 55.300 -0.208 0.000 1.053 84 M CB 1.100 33.579 32.600 -0.202 0.000 1.601 84 M HN 0.514 nan 8.290 nan 0.000 0.459 85 E N 3.090 123.187 120.200 -0.171 0.000 2.275 85 E HA 0.343 4.695 4.350 0.005 0.000 0.270 85 E C -1.191 175.343 176.600 -0.109 0.000 0.882 85 E CA -0.689 55.614 56.400 -0.162 0.000 0.758 85 E CB 2.124 31.725 29.700 -0.166 0.000 1.195 85 E HN 0.552 nan 8.360 nan 0.000 0.419 86 K N 1.878 122.222 120.400 -0.094 0.000 2.276 86 K HA 0.020 4.343 4.320 0.005 0.000 0.259 86 K C -0.090 176.481 176.600 -0.049 0.000 1.001 86 K CA -0.097 56.151 56.287 -0.065 0.000 0.927 86 K CB 0.496 32.963 32.500 -0.056 0.000 0.969 86 K HN 0.397 nan 8.250 nan 0.000 0.490 87 E N 2.922 123.102 120.200 -0.035 0.000 2.265 87 E HA -0.055 4.297 4.350 0.005 0.000 0.272 87 E C -0.962 175.631 176.600 -0.011 0.000 1.067 87 E CA 0.158 56.546 56.400 -0.019 0.000 0.900 87 E CB -0.142 29.552 29.700 -0.011 0.000 1.017 87 E HN 0.459 nan 8.360 nan 0.000 0.431 88 N N 3.938 122.637 118.700 -0.003 0.000 2.568 88 N HA -0.142 4.601 4.740 0.005 0.000 0.277 88 N C -2.246 173.262 175.510 -0.004 0.000 1.200 88 N CA 0.282 53.335 53.050 0.005 0.000 0.702 88 N CB -1.016 37.475 38.487 0.008 0.000 0.889 88 N HN 0.444 nan 8.380 nan 0.000 0.546 89 P HA -0.019 nan 4.420 nan 0.000 0.259 89 P C 1.193 178.490 177.300 -0.005 0.000 1.353 89 P CA 0.627 63.718 63.100 -0.015 0.000 0.727 89 P CB 0.415 32.105 31.700 -0.017 0.000 1.300 90 R N -3.013 117.487 120.500 -0.000 0.000 2.760 90 R HA 0.065 4.407 4.340 0.005 0.000 0.065 90 R C -0.841 175.466 176.300 0.013 0.000 0.816 90 R CA 0.089 56.191 56.100 0.004 0.000 2.689 90 R CB 0.045 30.343 30.300 -0.003 0.000 1.401 90 R HN 0.126 nan 8.270 nan 0.000 0.503 91 D N 1.616 122.024 120.400 0.012 0.000 2.493 91 D HA 0.334 4.977 4.640 0.005 0.000 0.235 91 D C -0.160 176.167 176.300 0.044 0.000 1.117 91 D CA 0.131 54.147 54.000 0.026 0.000 0.930 91 D CB 1.442 42.253 40.800 0.019 0.000 1.010 91 D HN 0.469 nan 8.370 nan 0.000 0.514 92 G N 0.551 109.385 108.800 0.058 0.000 3.306 92 G HA2 0.261 4.224 3.960 0.005 0.000 0.202 92 G HA3 0.261 4.224 3.960 0.005 0.000 0.202 92 G C 0.019 174.997 174.900 0.130 0.000 1.673 92 G CA -0.499 44.641 45.100 0.066 0.000 0.776 92 G HN 0.346 nan 8.290 nan 0.000 0.740 93 L N 2.726 124.032 121.223 0.138 0.000 2.536 93 L HA 0.100 4.443 4.340 0.005 0.000 0.282 93 L C 2.051 179.078 176.870 0.263 0.000 1.174 93 L CA -0.760 54.244 54.840 0.274 0.000 0.989 93 L CB 0.216 42.417 42.059 0.238 0.000 1.311 93 L HN 0.680 nan 8.230 nan 0.000 0.455 94 c N 1.527 120.266 118.600 0.232 0.000 2.413 94 c HA -0.195 4.378 4.570 0.005 0.000 0.276 94 c C 1.263 175.401 174.090 0.079 0.000 1.248 94 c CA -0.083 56.278 56.329 0.053 0.000 1.742 94 c CB -0.965 41.482 42.510 -0.105 0.000 2.017 94 c HN 0.605 nan 8.230 nan 0.000 0.481 95 Y N 4.746 125.074 120.300 0.046 0.000 2.365 95 Y HA 0.419 4.972 4.550 0.004 0.000 0.340 95 Y C -1.865 174.153 175.900 0.197 0.000 1.016 95 Y CA -2.654 55.519 58.100 0.122 0.000 1.196 95 Y CB 0.642 39.194 38.460 0.154 0.000 1.167 95 Y HN 0.234 nan 8.280 nan 0.000 0.509 96 P HA 0.243 nan 4.420 nan 0.000 0.266 96 P C -0.107 177.375 177.300 0.303 0.000 1.195 96 P CA 0.556 63.765 63.100 0.182 0.000 0.768 96 P CB 1.403 33.136 31.700 0.054 0.000 0.838 97 G N 1.130 110.060 108.800 0.217 0.000 2.452 97 G HA2 0.461 4.424 3.960 0.005 0.000 0.224 97 G HA3 0.461 4.424 3.960 0.005 0.000 0.224 97 G C -1.239 173.741 174.900 0.134 0.000 1.208 97 G CA 0.086 45.293 45.100 0.178 0.000 0.946 97 G HN 0.777 nan 8.290 nan 0.000 0.481 98 S N -1.524 114.242 115.700 0.109 0.000 2.671 98 S HA 0.821 5.294 4.470 0.005 0.000 0.277 98 S C -1.744 172.947 174.600 0.151 0.000 1.165 98 S CA -0.756 57.513 58.200 0.115 0.000 0.822 98 S CB 2.306 65.560 63.200 0.089 0.000 1.150 98 S HN 1.261 nan 8.310 nan 0.000 0.479 99 F N 1.642 121.591 119.950 -0.001 0.000 2.612 99 F HA 0.460 4.990 4.527 0.005 0.000 0.332 99 F C -0.489 175.372 175.800 0.102 0.000 1.167 99 F CA -0.763 57.250 58.000 0.021 0.000 0.970 99 F CB 1.434 40.304 39.000 -0.216 0.000 1.234 99 F HN 0.593 nan 8.300 nan 0.000 0.453 100 N N 4.743 123.666 118.700 0.370 0.000 2.508 100 N HA 0.060 4.803 4.740 0.005 0.000 0.264 100 N C -0.335 175.450 175.510 0.459 0.000 1.216 100 N CA 0.433 53.662 53.050 0.297 0.000 0.943 100 N CB 0.542 39.094 38.487 0.108 0.000 1.113 100 N HN 0.649 nan 8.380 nan 0.000 0.447 101 D N 0.461 121.070 120.400 0.349 0.000 2.708 101 D HA -0.252 4.390 4.640 0.005 0.000 0.236 101 D C 0.691 177.331 176.300 0.566 0.000 1.146 101 D CA 0.502 54.744 54.000 0.402 0.000 0.662 101 D CB -0.999 39.998 40.800 0.328 0.000 1.059 101 D HN 0.596 nan 8.370 nan 0.000 0.428 102 Y N 0.773 121.227 120.300 0.256 0.000 2.181 102 Y HA -0.180 4.373 4.550 0.005 0.000 0.288 102 Y C 2.109 177.984 175.900 -0.042 0.000 1.146 102 Y CA 2.178 60.283 58.100 0.008 0.000 1.164 102 Y CB 0.024 38.455 38.460 -0.048 0.000 0.982 102 Y HN 0.002 nan 8.280 nan 0.000 0.515 103 E N 0.090 120.282 120.200 -0.014 0.000 2.077 103 E HA -0.159 4.193 4.350 0.005 0.000 0.193 103 E C 2.160 178.712 176.600 -0.080 0.000 0.989 103 E CA 1.421 57.732 56.400 -0.148 0.000 0.800 103 E CB -0.183 29.476 29.700 -0.069 0.000 0.746 103 E HN 0.428 nan 8.360 nan 0.000 0.452 104 E N 0.119 120.373 120.200 0.090 0.000 2.077 104 E HA -0.174 4.179 4.350 0.005 0.000 0.193 104 E C 2.066 178.727 176.600 0.103 0.000 0.989 104 E CA 0.568 57.081 56.400 0.190 0.000 0.800 104 E CB -0.259 29.668 29.700 0.379 0.000 0.746 104 E HN 0.166 nan 8.360 nan 0.000 0.452 105 L N 1.989 123.170 121.223 -0.070 0.000 2.012 105 L HA -0.203 4.140 4.340 0.005 0.000 0.210 105 L C 1.990 178.616 176.870 -0.407 0.000 1.073 105 L CA 1.886 56.379 54.840 -0.578 0.000 0.748 105 L CB -0.393 41.147 42.059 -0.864 0.000 0.891 105 L HN -0.027 nan 8.230 nan 0.000 0.431 106 K N -1.653 118.504 120.400 -0.405 0.000 2.097 106 K HA -0.211 4.112 4.320 0.005 0.000 0.205 106 K C 2.167 178.654 176.600 -0.189 0.000 1.050 106 K CA 1.256 57.327 56.287 -0.360 0.000 0.938 106 K CB -0.568 31.648 32.500 -0.475 0.000 0.718 106 K HN 0.541 nan 8.250 nan 0.000 0.442 107 H N 1.340 120.298 119.070 -0.185 0.000 2.353 107 H HA -0.116 4.443 4.556 0.004 0.000 0.300 107 H C 2.147 177.446 175.328 -0.048 0.000 1.090 107 H CA 1.452 57.441 56.048 -0.098 0.000 1.327 107 H CB 0.074 29.797 29.762 -0.064 0.000 1.383 107 H HN 0.092 nan 8.280 nan 0.000 0.508 108 L N 0.496 121.703 121.223 -0.027 0.000 2.141 108 L HA -0.123 4.220 4.340 0.005 0.000 0.209 108 L C 1.910 178.748 176.870 -0.054 0.000 1.094 108 L CA 0.952 55.776 54.840 -0.027 0.000 0.763 108 L CB -0.338 41.729 42.059 0.013 0.000 0.908 108 L HN 0.163 nan 8.230 nan 0.000 0.437 109 L N -0.497 120.687 121.223 -0.065 0.000 2.492 109 L HA 0.062 4.405 4.340 0.005 0.000 0.223 109 L C 2.628 179.612 176.870 0.190 0.000 1.132 109 L CA 1.472 56.349 54.840 0.063 0.000 0.850 109 L CB -1.203 40.849 42.059 -0.013 0.000 0.966 109 L HN 0.556 nan 8.230 nan 0.000 0.454 110 S N -2.170 113.539 115.700 0.016 0.000 2.493 110 S HA -0.062 4.411 4.470 0.005 0.000 0.243 110 S C 0.898 175.653 174.600 0.260 0.000 0.991 110 S CA 0.722 58.950 58.200 0.047 0.000 0.957 110 S CB -0.267 62.865 63.200 -0.113 0.000 0.756 110 S HN 0.372 nan 8.310 nan 0.000 0.521 111 S N -0.978 114.851 115.700 0.215 0.000 2.546 111 S HA 0.475 4.947 4.470 0.005 0.000 0.303 111 S C -1.574 172.847 174.600 -0.298 0.000 1.067 111 S CA -0.591 57.589 58.200 -0.034 0.000 0.944 111 S CB 1.026 64.209 63.200 -0.028 0.000 1.155 111 S HN 0.327 nan 8.310 nan 0.000 0.449 112 V N 6.404 125.899 119.914 -0.699 0.000 2.668 112 V HA 0.508 4.630 4.120 0.005 0.000 0.304 112 V C 0.826 176.610 176.094 -0.516 0.000 1.071 112 V CA -0.654 61.245 62.300 -0.669 0.000 0.894 112 V CB 2.049 33.200 31.823 -1.120 0.000 1.008 112 V HN 0.938 nan 8.190 nan 0.000 0.425 113 K N 3.189 123.438 120.400 -0.252 0.000 2.116 113 K HA 0.066 4.389 4.320 0.005 0.000 0.203 113 K C 0.484 177.060 176.600 -0.039 0.000 1.052 113 K CA 0.851 57.056 56.287 -0.137 0.000 0.952 113 K CB 0.164 32.621 32.500 -0.072 0.000 0.729 113 K HN 0.767 nan 8.250 nan 0.000 0.446 114 H N -1.681 117.301 119.070 -0.146 0.000 2.974 114 H HA 0.242 4.801 4.556 0.004 0.000 0.366 114 H C -2.138 173.202 175.328 0.020 0.000 1.155 114 H CA -0.733 55.274 56.048 -0.068 0.000 1.186 114 H CB 1.410 31.149 29.762 -0.037 0.000 1.799 114 H HN -0.019 nan 8.280 nan 0.000 0.541 115 F N 3.794 123.285 119.950 -0.764 0.000 2.653 115 F HA 0.266 4.796 4.527 0.005 0.000 0.327 115 F C -1.407 174.179 175.800 -0.356 0.000 1.195 115 F CA -0.347 57.406 58.000 -0.411 0.000 0.993 115 F CB 1.484 40.391 39.000 -0.155 0.000 1.259 115 F HN 0.603 nan 8.300 nan 0.000 0.478 116 E N 6.317 126.155 120.200 -0.603 0.000 2.274 116 E HA 0.202 4.555 4.350 0.005 0.000 0.269 116 E C -1.600 174.842 176.600 -0.263 0.000 0.891 116 E CA -0.849 55.377 56.400 -0.290 0.000 0.784 116 E CB 1.606 31.205 29.700 -0.167 0.000 1.225 116 E HN 0.612 nan 8.360 nan 0.000 0.412 117 K N 3.735 124.063 120.400 -0.120 0.000 2.322 117 K HA 0.295 4.618 4.320 0.005 0.000 0.283 117 K C -0.786 175.720 176.600 -0.156 0.000 1.042 117 K CA -0.325 55.825 56.287 -0.229 0.000 0.958 117 K CB 1.197 33.606 32.500 -0.152 0.000 0.984 117 K HN 0.344 nan 8.250 nan 0.000 0.473 118 V N 2.739 122.541 119.914 -0.188 0.000 2.876 118 V HA 0.412 4.534 4.120 0.005 0.000 0.312 118 V C -1.254 174.802 176.094 -0.063 0.000 1.085 118 V CA -1.017 61.240 62.300 -0.071 0.000 0.945 118 V CB 1.789 33.555 31.823 -0.094 0.000 1.017 118 V HN 0.854 nan 8.190 nan 0.000 0.428 119 K N 4.598 124.954 120.400 -0.073 0.000 2.310 119 K HA 0.419 4.741 4.320 0.005 0.000 0.290 119 K C 0.774 177.184 176.600 -0.318 0.000 1.077 119 K CA 0.064 56.155 56.287 -0.328 0.000 0.922 119 K CB 0.805 33.145 32.500 -0.266 0.000 1.057 119 K HN 0.849 nan 8.250 nan 0.000 0.479 120 I N 1.792 122.113 120.570 -0.416 0.000 3.616 120 I HA 0.161 4.333 4.170 0.005 0.000 0.296 120 I C -0.272 175.709 176.117 -0.227 0.000 1.226 120 I CA -0.101 60.930 61.300 -0.448 0.000 1.394 120 I CB 0.402 37.906 38.000 -0.827 0.000 1.171 120 I HN 0.309 nan 8.210 nan 0.000 0.442 121 L N 3.362 124.458 121.223 -0.211 0.000 2.492 121 L HA 0.552 4.895 4.340 0.005 0.000 0.258 121 L C -2.680 174.089 176.870 -0.169 0.000 1.028 121 L CA -1.658 53.093 54.840 -0.148 0.000 0.900 121 L CB 1.276 43.311 42.059 -0.040 0.000 1.191 121 L HN -0.167 nan 8.230 nan 0.000 0.459 122 P HA -0.000 nan 4.420 nan 0.000 0.262 122 P C 0.704 177.960 177.300 -0.074 0.000 1.199 122 P CA 0.074 63.086 63.100 -0.147 0.000 0.763 122 P CB 0.800 32.426 31.700 -0.123 0.000 0.790 123 K N 3.185 123.609 120.400 0.040 0.000 2.127 123 K HA -0.284 4.039 4.320 0.005 0.000 0.212 123 K C 0.519 177.230 176.600 0.185 0.000 1.050 123 K CA 2.322 58.735 56.287 0.210 0.000 0.929 123 K CB -0.238 32.352 32.500 0.150 0.000 0.715 123 K HN 0.448 nan 8.250 nan 0.000 0.457 124 D N -0.803 119.636 120.400 0.065 0.000 2.310 124 D HA -0.080 4.562 4.640 0.005 0.000 0.212 124 D C 1.555 177.859 176.300 0.007 0.000 0.965 124 D CA 0.718 54.745 54.000 0.045 0.000 0.879 124 D CB 0.089 40.900 40.800 0.017 0.000 0.921 124 D HN 0.217 nan 8.370 nan 0.000 0.510 125 R N -0.482 119.967 120.500 -0.085 0.000 2.276 125 R HA 0.042 4.385 4.340 0.005 0.000 0.203 125 R C 0.219 176.399 176.300 -0.199 0.000 1.017 125 R CA 0.230 56.220 56.100 -0.184 0.000 1.010 125 R CB 0.007 30.125 30.300 -0.303 0.000 0.900 125 R HN 0.278 nan 8.270 nan 0.000 0.469 126 W N 2.891 124.184 121.300 -0.011 0.000 1.435 126 W HA 0.023 4.686 4.660 0.004 0.000 0.471 126 W C 0.660 177.199 176.519 0.033 0.000 0.590 126 W CA -0.364 56.983 57.345 0.003 0.000 2.419 126 W CB -0.630 28.816 29.460 -0.023 0.000 1.251 126 W HN -0.002 nan 8.180 nan 0.000 0.338 127 T N -2.592 112.064 114.554 0.169 0.000 2.663 127 T HA -0.061 4.291 4.350 0.005 0.000 0.325 127 T C 1.016 175.803 174.700 0.144 0.000 1.059 127 T CA 0.319 62.487 62.100 0.114 0.000 1.039 127 T CB 0.732 69.627 68.868 0.046 0.000 0.996 127 T HN 0.510 nan 8.240 nan 0.000 0.539 128 Q N -0.916 118.904 119.800 0.033 0.000 2.253 128 Q HA -0.214 4.129 4.340 0.005 0.000 0.186 128 Q C -0.186 175.618 176.000 -0.327 0.000 0.624 128 Q CA 1.805 57.551 55.803 -0.094 0.000 1.417 128 Q CB -1.127 27.575 28.738 -0.059 0.000 1.543 128 Q HN 0.858 nan 8.270 nan 0.000 0.809 129 H N -1.048 118.007 119.070 -0.025 0.000 2.895 129 H HA 0.356 4.914 4.556 0.005 0.000 0.373 129 H C -0.432 174.858 175.328 -0.064 0.000 1.174 129 H CA -0.370 55.613 56.048 -0.109 0.000 1.144 129 H CB 1.935 31.585 29.762 -0.186 0.000 1.793 129 H HN -0.107 nan 8.280 nan 0.000 0.551 130 T N 0.867 115.433 114.554 0.020 0.000 2.882 130 T HA 0.185 4.538 4.350 0.005 0.000 0.287 130 T C 0.938 175.612 174.700 -0.042 0.000 0.992 130 T CA -0.069 62.016 62.100 -0.024 0.000 1.076 130 T CB 1.297 70.118 68.868 -0.079 0.000 0.961 130 T HN 0.597 nan 8.240 nan 0.000 0.490 131 T N 0.429 114.960 114.554 -0.037 0.000 3.009 131 T HA 0.074 4.427 4.350 0.005 0.000 0.267 131 T C 1.895 176.579 174.700 -0.026 0.000 0.942 131 T CA 0.207 62.295 62.100 -0.020 0.000 0.883 131 T CB 0.136 69.042 68.868 0.064 0.000 1.192 131 T HN 0.768 nan 8.240 nan 0.000 0.524 132 T N -0.647 113.872 114.554 -0.058 0.000 3.107 132 T HA 0.326 4.679 4.350 0.005 0.000 0.249 132 T C 1.170 175.805 174.700 -0.109 0.000 1.096 132 T CA -0.040 62.031 62.100 -0.049 0.000 1.012 132 T CB -0.046 68.798 68.868 -0.040 0.000 0.977 132 T HN 0.267 nan 8.240 nan 0.000 0.527 133 G N -0.060 108.598 108.800 -0.236 0.000 2.441 133 G HA2 0.515 4.477 3.960 0.005 0.000 0.243 133 G HA3 0.515 4.477 3.960 0.005 0.000 0.243 133 G C 0.131 174.887 174.900 -0.241 0.000 1.281 133 G CA -0.094 44.761 45.100 -0.409 0.000 0.854 133 G HN 0.638 nan 8.290 nan 0.000 0.560 134 G N -0.791 107.937 108.800 -0.120 0.000 2.975 134 G HA2 0.689 4.652 3.960 0.005 0.000 0.291 134 G HA3 0.689 4.652 3.960 0.005 0.000 0.291 134 G C -1.003 174.081 174.900 0.307 0.000 1.334 134 G CA 0.212 45.423 45.100 0.185 0.000 0.843 134 G HN 1.208 nan 8.290 nan 0.000 0.548 135 S N -1.888 114.042 115.700 0.384 0.000 2.595 135 S HA 0.476 4.949 4.470 0.005 0.000 0.281 135 S C 0.509 175.211 174.600 0.170 0.000 1.117 135 S CA -0.625 57.767 58.200 0.321 0.000 0.873 135 S CB 1.968 65.477 63.200 0.515 0.000 1.108 135 S HN 0.520 nan 8.310 nan 0.000 0.477 136 R N 1.199 121.760 120.500 0.102 0.000 2.313 136 R HA 0.161 4.504 4.340 0.005 0.000 0.199 136 R C 1.859 178.175 176.300 0.027 0.000 0.958 136 R CA 0.786 56.918 56.100 0.052 0.000 1.047 136 R CB -0.303 30.016 30.300 0.031 0.000 0.955 136 R HN 0.667 nan 8.270 nan 0.000 0.481 137 A N -0.041 122.793 122.820 0.023 0.000 2.066 137 A HA -0.088 4.235 4.320 0.005 0.000 0.218 137 A C 1.380 178.950 177.584 -0.024 0.000 1.157 137 A CA 0.704 52.724 52.037 -0.029 0.000 0.670 137 A CB 0.050 18.974 19.000 -0.126 0.000 0.804 137 A HN 0.349 nan 8.150 nan 0.000 0.453 138 c N 0.558 119.158 118.600 0.001 0.000 2.469 138 c HA 0.640 5.213 4.570 0.005 0.000 0.298 138 c C 1.133 175.215 174.090 -0.013 0.000 1.436 138 c CA -0.848 55.441 56.329 -0.067 0.000 1.783 138 c CB -1.696 40.718 42.510 -0.160 0.000 2.726 138 c HN 0.613 nan 8.230 nan 0.000 0.541 139 A N 0.835 123.658 122.820 0.006 0.000 2.454 139 A HA 0.486 4.809 4.320 0.005 0.000 0.260 139 A C -0.099 177.493 177.584 0.014 0.000 1.106 139 A CA 0.155 52.204 52.037 0.020 0.000 0.780 139 A CB 0.354 19.365 19.000 0.019 0.000 1.044 139 A HN 0.636 nan 8.150 nan 0.000 0.498 140 V N 3.070 122.997 119.914 0.022 0.000 2.357 140 V HA 0.533 4.656 4.120 0.005 0.000 0.284 140 V C 0.168 176.273 176.094 0.019 0.000 1.018 140 V CA 0.523 62.835 62.300 0.019 0.000 0.841 140 V CB 0.321 32.159 31.823 0.024 0.000 0.991 140 V HN 1.534 nan 8.190 nan 0.000 0.437 141 S N 4.506 120.215 115.700 0.014 0.000 3.783 141 S HA -0.141 4.332 4.470 0.005 0.000 0.360 141 S C 1.397 176.004 174.600 0.013 0.000 1.006 141 S CA 1.230 59.438 58.200 0.013 0.000 1.115 141 S CB -1.731 61.477 63.200 0.014 0.000 0.893 141 S HN 2.715 nan 8.310 nan 0.000 0.475 142 G N -0.062 108.745 108.800 0.012 0.000 2.228 142 G HA2 -0.376 3.586 3.960 0.005 0.000 0.270 142 G HA3 -0.376 3.586 3.960 0.005 0.000 0.270 142 G C -0.096 174.813 174.900 0.015 0.000 0.976 142 G CA 0.552 45.659 45.100 0.011 0.000 0.636 142 G HN 0.686 nan 8.290 nan 0.000 0.542 143 N N 1.489 120.201 118.700 0.019 0.000 2.487 143 N HA 0.546 5.289 4.740 0.005 0.000 0.292 143 N C -2.565 172.966 175.510 0.035 0.000 1.108 143 N CA -1.821 51.243 53.050 0.023 0.000 0.956 143 N CB 1.154 39.655 38.487 0.022 0.000 1.176 143 N HN 0.005 nan 8.380 nan 0.000 0.484 144 P HA 0.013 nan 4.420 nan 0.000 0.265 144 P C -0.293 177.058 177.300 0.085 0.000 1.187 144 P CA 0.429 63.569 63.100 0.068 0.000 0.766 144 P CB 0.642 32.373 31.700 0.051 0.000 0.820 145 S N 1.658 117.434 115.700 0.126 0.000 2.752 145 S HA 0.800 5.273 4.470 0.005 0.000 0.284 145 S C -1.950 172.816 174.600 0.276 0.000 1.189 145 S CA -0.415 57.877 58.200 0.153 0.000 0.835 145 S CB 0.512 63.766 63.200 0.091 0.000 1.192 145 S HN 0.218 nan 8.310 nan 0.000 0.506 146 F N 0.442 120.401 119.950 0.015 0.000 2.685 146 F HA 0.607 5.137 4.527 0.005 0.000 0.315 146 F C -1.410 174.370 175.800 -0.034 0.000 1.126 146 F CA -1.568 56.417 58.000 -0.025 0.000 0.950 146 F CB 0.879 39.956 39.000 0.129 0.000 1.360 146 F HN 0.644 nan 8.300 nan 0.000 0.469 147 F N 4.613 124.171 119.950 -0.654 0.000 2.514 147 F HA 0.032 4.562 4.527 0.005 0.000 0.399 147 F C 1.688 177.426 175.800 -0.104 0.000 1.011 147 F CA 0.172 57.907 58.000 -0.443 0.000 1.109 147 F CB 0.289 38.859 39.000 -0.717 0.000 0.980 147 F HN 0.297 nan 8.300 nan 0.000 0.538 148 R N 2.004 122.588 120.500 0.139 0.000 2.200 148 R HA -0.161 4.182 4.340 0.005 0.000 0.234 148 R C 0.874 177.287 176.300 0.188 0.000 1.127 148 R CA 0.947 57.135 56.100 0.146 0.000 0.989 148 R CB -0.221 30.125 30.300 0.078 0.000 0.869 148 R HN 0.580 nan 8.270 nan 0.000 0.459 149 N N -0.622 118.181 118.700 0.171 0.000 2.280 149 N HA 0.085 4.828 4.740 0.005 0.000 0.192 149 N C 0.073 175.756 175.510 0.288 0.000 1.109 149 N CA 0.471 53.678 53.050 0.262 0.000 0.855 149 N CB 0.436 39.012 38.487 0.148 0.000 0.974 149 N HN 0.027 nan 8.380 nan 0.000 0.482 150 M N 0.303 120.060 119.600 0.262 0.000 2.598 150 M HA 0.426 4.909 4.480 0.005 0.000 0.317 150 M C -0.531 176.017 176.300 0.413 0.000 1.179 150 M CA -0.974 54.498 55.300 0.287 0.000 0.936 150 M CB 2.170 34.914 32.600 0.240 0.000 1.713 150 M HN -0.422 nan 8.290 nan 0.000 0.460 151 V N 1.557 121.652 119.914 0.302 0.000 2.378 151 V HA 0.292 4.415 4.120 0.005 0.000 0.288 151 V C -1.034 175.132 176.094 0.121 0.000 1.016 151 V CA -0.773 61.649 62.300 0.203 0.000 0.840 151 V CB 1.836 33.695 31.823 0.060 0.000 0.994 151 V HN 0.817 nan 8.190 nan 0.000 0.431 152 W N 6.633 127.791 121.300 -0.236 0.000 2.546 152 W HA 0.410 5.073 4.660 0.005 0.000 0.323 152 W C -0.886 175.462 176.519 -0.286 0.000 1.272 152 W CA -1.158 55.935 57.345 -0.419 0.000 1.404 152 W CB 0.745 29.690 29.460 -0.857 0.000 1.411 152 W HN 0.310 nan 8.180 nan 0.000 0.480 153 L N 6.284 127.599 121.223 0.153 0.000 2.281 153 L HA 0.306 4.649 4.340 0.005 0.000 0.285 153 L C 0.942 177.961 176.870 0.248 0.000 1.074 153 L CA 0.076 54.899 54.840 -0.028 0.000 0.817 153 L CB 0.685 42.537 42.059 -0.344 0.000 1.168 153 L HN 0.457 nan 8.230 nan 0.000 0.434 154 T N -0.124 114.490 114.554 0.101 0.000 2.864 154 T HA 0.568 4.921 4.350 0.005 0.000 0.289 154 T C -0.314 174.498 174.700 0.187 0.000 1.082 154 T CA -1.044 61.127 62.100 0.118 0.000 1.009 154 T CB 1.311 69.984 68.868 -0.324 0.000 1.234 154 T HN 0.566 nan 8.240 nan 0.000 0.526 155 E N 0.701 121.004 120.200 0.172 0.000 2.442 155 E HA 0.145 4.498 4.350 0.005 0.000 0.262 155 E C -0.453 176.131 176.600 -0.027 0.000 1.004 155 E CA -0.541 55.930 56.400 0.119 0.000 0.928 155 E CB 0.539 30.285 29.700 0.076 0.000 0.937 155 E HN 0.662 nan 8.360 nan 0.000 0.446 156 K N 2.020 122.374 120.400 -0.077 0.000 2.376 156 K HA 0.369 4.692 4.320 0.005 0.000 0.257 156 K C 0.445 177.001 176.600 -0.074 0.000 0.939 156 K CA 0.054 56.290 56.287 -0.086 0.000 0.809 156 K CB 1.303 33.739 32.500 -0.107 0.000 1.121 156 K HN 0.817 nan 8.250 nan 0.000 0.425 157 G N 1.893 110.660 108.800 -0.055 0.000 2.640 157 G HA2 -0.295 3.668 3.960 0.005 0.000 0.226 157 G HA3 -0.295 3.668 3.960 0.005 0.000 0.226 157 G C 0.233 175.112 174.900 -0.034 0.000 1.222 157 G CA 0.442 45.516 45.100 -0.043 0.000 0.729 157 G HN 0.833 nan 8.290 nan 0.000 0.516 158 S N -0.369 115.313 115.700 -0.030 0.000 4.714 158 S HA 0.054 4.527 4.470 0.005 0.000 0.036 158 S C -0.869 173.733 174.600 0.004 0.000 0.863 158 S CA 0.349 58.540 58.200 -0.014 0.000 0.895 158 S CB -1.227 61.964 63.200 -0.014 0.000 0.315 158 S HN 1.026 nan 8.310 nan 0.000 0.806 159 N N 0.496 119.195 118.700 -0.002 0.000 2.336 159 N HA 0.403 5.146 4.740 0.005 0.000 0.290 159 N C -1.959 173.551 175.510 0.001 0.000 1.058 159 N CA -0.142 52.910 53.050 0.004 0.000 0.865 159 N CB 1.737 40.202 38.487 -0.036 0.000 1.581 159 N HN 0.303 nan 8.380 nan 0.000 0.480 160 Y N 4.268 124.534 120.300 -0.058 0.000 2.787 160 Y HA 0.417 4.970 4.550 0.005 0.000 0.352 160 Y C -2.253 173.639 175.900 -0.013 0.000 1.027 160 Y CA -1.621 56.450 58.100 -0.047 0.000 1.219 160 Y CB 0.881 39.398 38.460 0.095 0.000 1.110 160 Y HN 0.396 nan 8.280 nan 0.000 0.614 161 P HA -0.020 nan 4.420 nan 0.000 0.269 161 P C -0.366 177.054 177.300 0.200 0.000 1.209 161 P CA 0.000 63.113 63.100 0.021 0.000 0.776 161 P CB 0.877 32.538 31.700 -0.064 0.000 0.876 162 V N 1.638 121.683 119.914 0.217 0.000 2.625 162 V HA 0.038 4.160 4.120 0.005 0.000 0.305 162 V C 0.977 177.214 176.094 0.239 0.000 1.055 162 V CA 0.635 63.072 62.300 0.228 0.000 1.209 162 V CB -0.794 31.133 31.823 0.173 0.000 0.877 162 V HN 0.689 nan 8.190 nan 0.000 0.489 163 A N 6.828 129.764 122.820 0.193 0.000 2.279 163 A HA 0.558 4.881 4.320 0.005 0.000 0.306 163 A C 0.105 177.826 177.584 0.229 0.000 1.300 163 A CA -0.568 51.549 52.037 0.133 0.000 0.925 163 A CB 0.143 18.966 19.000 -0.296 0.000 1.152 163 A HN 0.848 nan 8.150 nan 0.000 0.544 164 K N 1.554 122.117 120.400 0.272 0.000 2.292 164 K HA 0.669 4.991 4.320 0.005 0.000 0.257 164 K C -0.107 176.602 176.600 0.182 0.000 0.940 164 K CA -0.338 56.077 56.287 0.213 0.000 0.811 164 K CB 2.402 34.980 32.500 0.130 0.000 1.120 164 K HN 0.826 nan 8.250 nan 0.000 0.428 165 G N 0.574 109.505 108.800 0.218 0.000 2.759 165 G HA2 0.498 4.460 3.960 0.005 0.000 0.297 165 G HA3 0.498 4.460 3.960 0.005 0.000 0.297 165 G C -1.248 173.771 174.900 0.197 0.000 1.434 165 G CA -0.561 44.608 45.100 0.115 0.000 0.980 165 G HN 0.542 nan 8.290 nan 0.000 0.531 166 S N -0.257 115.508 115.700 0.108 0.000 2.685 166 S HA 0.839 5.312 4.470 0.005 0.000 0.282 166 S C -1.637 173.062 174.600 0.165 0.000 1.159 166 S CA -1.005 57.260 58.200 0.108 0.000 0.833 166 S CB 2.287 65.498 63.200 0.019 0.000 1.151 166 S HN 1.675 nan 8.310 nan 0.000 0.485 167 Y N 1.599 121.896 120.300 -0.006 0.000 2.323 167 Y HA 0.492 5.045 4.550 0.004 0.000 0.322 167 Y C -1.129 174.764 175.900 -0.012 0.000 1.133 167 Y CA -0.665 57.433 58.100 -0.003 0.000 1.093 167 Y CB 1.218 39.693 38.460 0.025 0.000 1.203 167 Y HN 0.916 nan 8.280 nan 0.000 0.427 168 N N 4.478 122.815 118.700 -0.605 0.000 2.458 168 N HA 0.037 4.779 4.740 0.005 0.000 0.270 168 N C -0.600 174.347 175.510 -0.939 0.000 1.102 168 N CA 0.148 52.886 53.050 -0.520 0.000 0.967 168 N CB 0.684 39.021 38.487 -0.250 0.000 1.078 168 N HN 0.764 nan 8.380 nan 0.000 0.471 169 N N 2.479 120.875 118.700 -0.508 0.000 2.819 169 N HA -0.033 4.709 4.740 0.005 0.000 0.284 169 N C 0.271 175.575 175.510 -0.344 0.000 1.196 169 N CA 0.012 52.862 53.050 -0.332 0.000 1.114 169 N CB -0.360 38.057 38.487 -0.116 0.000 1.437 169 N HN 0.588 nan 8.380 nan 0.000 0.518 170 T N -1.910 112.481 114.554 -0.272 0.000 3.235 170 T HA -0.016 4.336 4.350 0.005 0.000 0.251 170 T C 1.602 176.203 174.700 -0.166 0.000 1.060 170 T CA 0.235 62.253 62.100 -0.137 0.000 0.949 170 T CB -0.358 68.560 68.868 0.083 0.000 1.020 170 T HN 0.257 nan 8.240 nan 0.000 0.564 171 S N 0.713 116.314 115.700 -0.164 0.000 2.453 171 S HA 0.278 4.751 4.470 0.005 0.000 0.231 171 S C 2.161 176.683 174.600 -0.130 0.000 1.005 171 S CA 0.811 58.970 58.200 -0.069 0.000 0.949 171 S CB -0.859 62.342 63.200 0.001 0.000 0.774 171 S HN 1.284 nan 8.310 nan 0.000 0.510 172 G N 0.023 108.636 108.800 -0.311 0.000 2.213 172 G HA2 -0.192 3.771 3.960 0.005 0.000 0.236 172 G HA3 -0.192 3.771 3.960 0.005 0.000 0.236 172 G C -0.146 174.642 174.900 -0.186 0.000 0.991 172 G CA 0.223 45.186 45.100 -0.229 0.000 0.629 172 G HN 0.632 nan 8.290 nan 0.000 0.517 173 E N -0.321 119.776 120.200 -0.173 0.000 2.429 173 E HA 0.449 4.802 4.350 0.005 0.000 0.276 173 E C -0.267 176.279 176.600 -0.091 0.000 0.953 173 E CA -0.890 55.453 56.400 -0.095 0.000 0.787 173 E CB 1.285 30.979 29.700 -0.010 0.000 1.307 173 E HN 0.281 nan 8.360 nan 0.000 0.458 174 Q N 1.073 120.849 119.800 -0.040 0.000 2.386 174 Q HA 0.109 4.452 4.340 0.005 0.000 0.282 174 Q C -0.586 175.434 176.000 0.032 0.000 1.050 174 Q CA 0.875 56.681 55.803 0.005 0.000 0.918 174 Q CB 0.654 29.421 28.738 0.048 0.000 1.266 174 Q HN 0.352 nan 8.270 nan 0.000 0.423 175 M N 3.413 123.057 119.600 0.073 0.000 2.204 175 M HA 0.247 4.729 4.480 0.005 0.000 0.293 175 M C -1.582 174.823 176.300 0.175 0.000 0.994 175 M CA -1.054 54.300 55.300 0.089 0.000 0.925 175 M CB 1.136 33.778 32.600 0.071 0.000 1.577 175 M HN 0.546 nan 8.290 nan 0.000 0.439 176 L N 6.883 128.233 121.223 0.212 0.000 2.462 176 L HA 0.463 4.806 4.340 0.005 0.000 0.272 176 L C -1.452 175.634 176.870 0.360 0.000 1.166 176 L CA 0.795 55.827 54.840 0.320 0.000 0.880 176 L CB 0.152 42.385 42.059 0.289 0.000 1.142 176 L HN 0.641 nan 8.230 nan 0.000 0.473 177 I N 6.119 126.950 120.570 0.436 0.000 2.647 177 I HA 0.448 4.621 4.170 0.005 0.000 0.295 177 I C -0.658 175.816 176.117 0.594 0.000 1.078 177 I CA -0.591 60.982 61.300 0.455 0.000 1.048 177 I CB 1.982 40.228 38.000 0.409 0.000 1.239 177 I HN 0.481 nan 8.210 nan 0.000 0.421 178 I N 4.216 125.098 120.570 0.520 0.000 2.608 178 I HA 0.494 4.667 4.170 0.005 0.000 0.295 178 I C -1.194 175.202 176.117 0.466 0.000 1.049 178 I CA -0.517 61.012 61.300 0.381 0.000 1.063 178 I CB 2.057 40.179 38.000 0.203 0.000 1.248 178 I HN 0.723 nan 8.210 nan 0.000 0.424 179 W N 4.005 125.430 121.300 0.210 0.000 3.038 179 W HA 0.900 5.562 4.660 0.005 0.000 0.347 179 W C -0.906 175.686 176.519 0.121 0.000 1.219 179 W CA -0.982 56.446 57.345 0.138 0.000 1.142 179 W CB 0.963 30.518 29.460 0.158 0.000 1.484 179 W HN 0.571 nan 8.180 nan 0.000 0.586 180 G N 0.092 108.950 108.800 0.096 0.000 2.642 180 G HA2 0.676 4.639 3.960 0.005 0.000 0.293 180 G HA3 0.676 4.639 3.960 0.005 0.000 0.293 180 G C -2.307 172.425 174.900 -0.280 0.000 1.341 180 G CA -1.111 43.749 45.100 -0.401 0.000 0.916 180 G HN 0.697 nan 8.290 nan 0.000 0.474 181 V N 0.927 120.559 119.914 -0.471 0.000 2.588 181 V HA 0.380 4.503 4.120 0.005 0.000 0.304 181 V C -0.435 175.313 176.094 -0.576 0.000 1.042 181 V CA -0.903 61.146 62.300 -0.420 0.000 0.877 181 V CB 1.634 33.230 31.823 -0.379 0.000 0.996 181 V HN 0.874 nan 8.190 nan 0.000 0.425 182 H N 4.907 123.659 119.070 -0.531 0.000 2.620 182 H HA 0.351 4.910 4.556 0.004 0.000 0.313 182 H C -0.966 174.155 175.328 -0.345 0.000 1.075 182 H CA -0.652 55.146 56.048 -0.416 0.000 1.397 182 H CB 0.688 30.332 29.762 -0.197 0.000 1.446 182 H HN 0.684 nan 8.280 nan 0.000 0.493 183 H N 6.866 125.715 119.070 -0.369 0.000 2.661 183 H HA 0.206 4.764 4.556 0.004 0.000 0.290 183 H C -2.297 172.812 175.328 -0.365 0.000 1.082 183 H CA -2.151 53.724 56.048 -0.289 0.000 1.234 183 H CB 1.042 30.727 29.762 -0.128 0.000 1.387 183 H HN 0.573 nan 8.280 nan 0.000 0.476 184 P HA -0.025 nan 4.420 nan 0.000 0.271 184 P C 0.983 178.295 177.300 0.020 0.000 1.233 184 P CA -0.063 62.974 63.100 -0.106 0.000 0.789 184 P CB 1.270 32.983 31.700 0.022 0.000 0.951 185 N N 0.329 119.070 118.700 0.068 0.000 2.333 185 N HA -0.080 4.663 4.740 0.005 0.000 0.178 185 N C -0.377 175.160 175.510 0.045 0.000 1.018 185 N CA 0.758 53.845 53.050 0.062 0.000 0.882 185 N CB 0.099 38.631 38.487 0.075 0.000 0.984 185 N HN 0.554 nan 8.380 nan 0.000 0.434 186 D N -2.902 117.528 120.400 0.049 0.000 2.639 186 D HA 0.081 4.724 4.640 0.005 0.000 0.271 186 D C -0.053 176.271 176.300 0.041 0.000 1.254 186 D CA -0.731 53.292 54.000 0.038 0.000 0.810 186 D CB 0.402 41.222 40.800 0.033 0.000 1.351 186 D HN -0.087 nan 8.370 nan 0.000 0.427 187 E N -0.714 119.506 120.200 0.033 0.000 2.265 187 E HA -0.154 4.199 4.350 0.005 0.000 0.196 187 E C 0.844 177.462 176.600 0.031 0.000 0.996 187 E CA 1.331 57.751 56.400 0.033 0.000 0.832 187 E CB 0.079 29.794 29.700 0.025 0.000 0.756 187 E HN 0.527 nan 8.360 nan 0.000 0.491 188 T N 0.179 114.747 114.554 0.025 0.000 2.896 188 T HA -0.094 4.259 4.350 0.005 0.000 0.263 188 T C 1.580 176.286 174.700 0.010 0.000 1.050 188 T CA 0.791 62.900 62.100 0.014 0.000 1.140 188 T CB -0.056 68.818 68.868 0.010 0.000 0.877 188 T HN 0.243 nan 8.240 nan 0.000 0.457 189 E N 0.827 121.043 120.200 0.026 0.000 2.058 189 E HA -0.268 4.085 4.350 0.005 0.000 0.194 189 E C 2.316 178.928 176.600 0.021 0.000 0.997 189 E CA 1.378 57.798 56.400 0.032 0.000 0.801 189 E CB -0.050 29.699 29.700 0.083 0.000 0.746 189 E HN 0.288 nan 8.360 nan 0.000 0.450 190 Q N 0.895 120.736 119.800 0.070 0.000 2.112 190 Q HA -0.182 4.161 4.340 0.005 0.000 0.206 190 Q C 1.976 178.018 176.000 0.070 0.000 0.987 190 Q CA 1.903 57.786 55.803 0.133 0.000 0.858 190 Q CB -0.096 28.715 28.738 0.122 0.000 0.905 190 Q HN 0.156 nan 8.270 nan 0.000 0.420 191 R N -0.901 119.614 120.500 0.025 0.000 2.093 191 R HA -0.019 4.323 4.340 0.005 0.000 0.224 191 R C 2.308 178.581 176.300 -0.046 0.000 1.101 191 R CA 1.565 57.668 56.100 0.006 0.000 0.979 191 R CB -0.196 30.110 30.300 0.009 0.000 0.877 191 R HN 0.529 nan 8.270 nan 0.000 0.441 192 T N -0.629 113.880 114.554 -0.074 0.000 2.951 192 T HA 0.009 4.361 4.350 0.005 0.000 0.268 192 T C 1.903 176.477 174.700 -0.210 0.000 1.073 192 T CA 0.685 62.718 62.100 -0.111 0.000 1.134 192 T CB -0.055 68.758 68.868 -0.091 0.000 0.884 192 T HN 0.088 nan 8.240 nan 0.000 0.479 193 L N -1.216 119.797 121.223 -0.349 0.000 2.127 193 L HA 0.171 4.514 4.340 0.005 0.000 0.203 193 L C 1.556 178.004 176.870 -0.703 0.000 1.080 193 L CA 1.249 55.654 54.840 -0.725 0.000 0.768 193 L CB -0.199 41.113 42.059 -1.246 0.000 0.924 193 L HN 0.321 nan 8.230 nan 0.000 0.444 194 Y N -2.315 117.965 120.300 -0.033 0.000 2.626 194 Y HA 0.179 4.731 4.550 0.005 0.000 0.248 194 Y C 1.280 177.146 175.900 -0.056 0.000 1.147 194 Y CA -0.534 57.510 58.100 -0.093 0.000 1.219 194 Y CB 0.486 38.752 38.460 -0.324 0.000 1.279 194 Y HN -0.011 nan 8.280 nan 0.000 0.541 195 Q N -0.097 119.745 119.800 0.070 0.000 1.887 195 Q HA -0.317 4.026 4.340 0.005 0.000 0.171 195 Q C -0.433 175.598 176.000 0.053 0.000 2.939 195 Q CA 2.155 57.992 55.803 0.058 0.000 0.197 195 Q CB -1.596 27.189 28.738 0.079 0.000 0.214 195 Q HN 0.674 nan 8.270 nan 0.000 0.365 196 N N 0.184 118.911 118.700 0.046 0.000 2.508 196 N HA 0.222 4.964 4.740 0.005 0.000 0.264 196 N C 1.142 176.658 175.510 0.011 0.000 1.216 196 N CA 0.309 53.368 53.050 0.016 0.000 0.943 196 N CB 0.815 39.285 38.487 -0.028 0.000 1.113 196 N HN 0.053 nan 8.380 nan 0.000 0.447 197 V N -0.289 119.635 119.914 0.016 0.000 3.212 197 V HA 0.233 4.356 4.120 0.005 0.000 0.244 197 V C 1.264 177.367 176.094 0.015 0.000 1.151 197 V CA 0.300 62.613 62.300 0.020 0.000 1.119 197 V CB 0.078 31.918 31.823 0.027 0.000 0.838 197 V HN 0.789 nan 8.190 nan 0.000 0.470 198 G N 2.782 111.596 108.800 0.023 0.000 3.964 198 G HA2 0.432 4.395 3.960 0.005 0.000 0.289 198 G HA3 0.432 4.395 3.960 0.005 0.000 0.289 198 G C 0.307 175.241 174.900 0.057 0.000 1.176 198 G CA 0.366 45.490 45.100 0.041 0.000 1.553 198 G HN 0.449 nan 8.290 nan 0.000 0.588 199 T N -0.987 113.565 114.554 -0.005 0.000 2.902 199 T HA 0.707 5.060 4.350 0.005 0.000 0.280 199 T C -0.297 174.425 174.700 0.036 0.000 0.992 199 T CA -0.726 61.334 62.100 -0.067 0.000 1.015 199 T CB 1.444 70.150 68.868 -0.271 0.000 1.044 199 T HN 0.559 nan 8.240 nan 0.000 0.520 200 Y N -1.523 118.739 120.300 -0.064 0.000 2.553 200 Y HA 0.752 5.305 4.550 0.004 0.000 0.347 200 Y C -1.494 174.382 175.900 -0.041 0.000 1.019 200 Y CA -1.722 56.355 58.100 -0.039 0.000 1.032 200 Y CB 1.084 39.538 38.460 -0.010 0.000 1.284 200 Y HN 0.486 nan 8.280 nan 0.000 0.466 201 V N 2.469 122.422 119.914 0.065 0.000 2.384 201 V HA 0.522 4.645 4.120 0.005 0.000 0.287 201 V C -0.481 175.724 176.094 0.185 0.000 1.020 201 V CA -0.494 61.834 62.300 0.046 0.000 0.850 201 V CB 1.323 33.168 31.823 0.038 0.000 0.987 201 V HN 0.850 nan 8.190 nan 0.000 0.436 202 S N 4.329 120.143 115.700 0.190 0.000 2.478 202 S HA 0.806 5.279 4.470 0.005 0.000 0.312 202 S C -0.984 173.609 174.600 -0.012 0.000 1.094 202 S CA -0.420 57.870 58.200 0.150 0.000 1.081 202 S CB 1.343 64.695 63.200 0.253 0.000 1.007 202 S HN 0.489 nan 8.310 nan 0.000 0.475 203 V N 3.821 123.650 119.914 -0.142 0.000 2.623 203 V HA 0.843 4.966 4.120 0.005 0.000 0.304 203 V C 0.392 176.287 176.094 -0.331 0.000 1.054 203 V CA -0.413 61.632 62.300 -0.425 0.000 0.882 203 V CB 1.732 33.001 31.823 -0.924 0.000 1.002 203 V HN 1.003 nan 8.190 nan 0.000 0.424 204 G N 2.011 110.603 108.800 -0.347 0.000 2.682 204 G HA2 0.786 4.749 3.960 0.005 0.000 0.300 204 G HA3 0.786 4.749 3.960 0.005 0.000 0.300 204 G C -0.559 174.217 174.900 -0.207 0.000 1.391 204 G CA 0.139 45.111 45.100 -0.213 0.000 0.990 204 G HN 0.856 nan 8.290 nan 0.000 0.501 205 T N -2.371 112.107 114.554 -0.127 0.000 2.604 205 T HA 0.504 4.857 4.350 0.005 0.000 0.267 205 T C 1.440 176.113 174.700 -0.045 0.000 0.923 205 T CA 0.314 62.362 62.100 -0.085 0.000 1.077 205 T CB 1.013 69.846 68.868 -0.058 0.000 1.392 205 T HN 0.244 nan 8.240 nan 0.000 0.531 206 S N -0.179 115.509 115.700 -0.021 0.000 2.442 206 S HA 0.023 4.496 4.470 0.005 0.000 0.236 206 S C 1.575 176.174 174.600 -0.002 0.000 1.007 206 S CA 1.584 59.780 58.200 -0.006 0.000 0.965 206 S CB -0.581 62.625 63.200 0.011 0.000 0.773 206 S HN 0.790 nan 8.310 nan 0.000 0.504 207 T N 0.000 114.553 114.554 -0.002 0.000 3.028 207 T HA 0.329 4.682 4.350 0.005 0.000 0.250 207 T C -0.153 174.546 174.700 -0.000 0.000 0.979 207 T CA -0.259 61.844 62.100 0.005 0.000 1.004 207 T CB 0.181 69.059 68.868 0.018 0.000 1.120 207 T HN 0.157 nan 8.240 nan 0.000 0.482 208 L N 3.245 124.462 121.223 -0.009 0.000 2.275 208 L HA 0.675 5.018 4.340 0.005 0.000 0.288 208 L C -0.803 176.050 176.870 -0.029 0.000 1.046 208 L CA -0.434 54.401 54.840 -0.008 0.000 0.805 208 L CB 0.978 43.041 42.059 0.006 0.000 1.193 208 L HN -0.010 nan 8.230 nan 0.000 0.426 209 N N 4.528 123.222 118.700 -0.011 0.000 2.531 209 N HA 0.411 5.154 4.740 0.005 0.000 0.268 209 N C -1.530 173.986 175.510 0.010 0.000 1.023 209 N CA -0.516 52.523 53.050 -0.017 0.000 0.896 209 N CB 0.852 39.330 38.487 -0.014 0.000 1.233 209 N HN 0.645 nan 8.380 nan 0.000 0.512 210 K N 2.563 122.971 120.400 0.013 0.000 2.443 210 K HA 0.466 4.789 4.320 0.005 0.000 0.252 210 K C -1.331 175.314 176.600 0.075 0.000 0.933 210 K CA -0.768 55.562 56.287 0.071 0.000 0.792 210 K CB 1.460 34.061 32.500 0.167 0.000 1.185 210 K HN 0.489 nan 8.250 nan 0.000 0.425 211 R N 2.255 122.805 120.500 0.083 0.000 2.513 211 R HA 0.404 4.747 4.340 0.005 0.000 0.301 211 R C -1.344 175.025 176.300 0.115 0.000 0.968 211 R CA -0.390 55.769 56.100 0.099 0.000 0.872 211 R CB 1.787 32.116 30.300 0.047 0.000 1.177 211 R HN 0.675 nan 8.270 nan 0.000 0.444 212 S N 1.165 116.952 115.700 0.145 0.000 2.600 212 S HA 0.553 5.026 4.470 0.005 0.000 0.300 212 S C -0.762 173.911 174.600 0.123 0.000 1.087 212 S CA -0.784 57.493 58.200 0.129 0.000 0.965 212 S CB 2.059 65.343 63.200 0.139 0.000 1.089 212 S HN 0.670 nan 8.310 nan 0.000 0.496 213 T N -0.345 114.273 114.554 0.107 0.000 2.861 213 T HA 0.640 4.992 4.350 0.005 0.000 0.287 213 T C -3.246 171.517 174.700 0.106 0.000 1.003 213 T CA -2.403 59.750 62.100 0.089 0.000 0.977 213 T CB 1.077 69.992 68.868 0.079 0.000 0.996 213 T HN 0.250 nan 8.240 nan 0.000 0.448 214 P HA 0.272 nan 4.420 nan 0.000 0.266 214 P C -0.861 176.554 177.300 0.192 0.000 1.195 214 P CA -0.093 63.093 63.100 0.143 0.000 0.768 214 P CB 0.350 32.032 31.700 -0.030 0.000 0.838 215 D N 2.898 123.465 120.400 0.279 0.000 2.373 215 D HA 0.298 4.941 4.640 0.005 0.000 0.227 215 D C 0.290 176.599 176.300 0.014 0.000 1.091 215 D CA -0.066 53.938 54.000 0.006 0.000 0.840 215 D CB 0.641 41.313 40.800 -0.213 0.000 1.060 215 D HN 0.247 nan 8.370 nan 0.000 0.502 216 I N 1.917 122.498 120.570 0.018 0.000 2.312 216 I HA 0.526 4.699 4.170 0.005 0.000 0.291 216 I C 0.269 176.390 176.117 0.006 0.000 1.031 216 I CA -0.254 61.057 61.300 0.019 0.000 1.293 216 I CB 0.871 38.887 38.000 0.027 0.000 1.403 216 I HN 0.308 nan 8.210 nan 0.000 0.484 217 A N 3.914 126.738 122.820 0.007 0.000 2.590 217 A HA 0.503 4.825 4.320 0.005 0.000 0.296 217 A C -0.531 177.060 177.584 0.011 0.000 1.050 217 A CA -0.572 51.466 52.037 0.003 0.000 0.697 217 A CB 1.209 20.201 19.000 -0.014 0.000 1.277 217 A HN 0.465 nan 8.150 nan 0.000 0.411 218 T N 2.475 117.036 114.554 0.012 0.000 2.834 218 T HA 0.481 4.834 4.350 0.005 0.000 0.298 218 T C 0.227 174.934 174.700 0.013 0.000 0.966 218 T CA 0.365 62.475 62.100 0.017 0.000 1.141 218 T CB -0.192 68.685 68.868 0.015 0.000 0.905 218 T HN 0.584 nan 8.240 nan 0.000 0.535 219 R N 3.226 123.738 120.500 0.019 0.000 2.867 219 R HA 0.525 4.867 4.340 0.005 0.000 0.268 219 R C -2.867 173.444 176.300 0.018 0.000 1.014 219 R CA -2.330 53.780 56.100 0.016 0.000 0.946 219 R CB 0.353 30.665 30.300 0.019 0.000 1.208 219 R HN 0.327 nan 8.270 nan 0.000 0.477 220 P HA -0.013 nan 4.420 nan 0.000 0.266 220 P C -0.884 176.425 177.300 0.016 0.000 1.195 220 P CA 0.050 63.159 63.100 0.014 0.000 0.768 220 P CB 0.453 32.161 31.700 0.013 0.000 0.838 221 K N 1.139 121.546 120.400 0.012 0.000 2.270 221 K HA 0.388 4.711 4.320 0.005 0.000 0.276 221 K C -0.569 176.031 176.600 0.000 0.000 1.023 221 K CA -0.536 55.755 56.287 0.007 0.000 0.955 221 K CB 0.660 33.163 32.500 0.004 0.000 0.975 221 K HN 0.159 nan 8.250 nan 0.000 0.471 222 V N 3.322 123.230 119.914 -0.010 0.000 2.588 222 V HA 0.082 4.205 4.120 0.005 0.000 0.304 222 V C -0.214 175.853 176.094 -0.045 0.000 1.042 222 V CA -1.060 61.230 62.300 -0.016 0.000 0.877 222 V CB 1.434 33.255 31.823 -0.003 0.000 0.996 222 V HN 0.854 nan 8.190 nan 0.000 0.425 223 N N 3.449 122.127 118.700 -0.036 0.000 2.696 223 N HA -0.228 4.515 4.740 0.005 0.000 0.249 223 N C 1.169 176.646 175.510 -0.056 0.000 1.090 223 N CA 1.706 54.727 53.050 -0.049 0.000 0.716 223 N CB -1.176 37.267 38.487 -0.073 0.000 1.020 223 N HN 1.652 nan 8.380 nan 0.000 0.548 224 G N -1.942 106.836 108.800 -0.036 0.000 2.148 224 G HA2 -0.313 3.650 3.960 0.005 0.000 0.254 224 G HA3 -0.313 3.650 3.960 0.005 0.000 0.254 224 G C -0.133 174.752 174.900 -0.024 0.000 0.981 224 G CA 0.535 45.621 45.100 -0.023 0.000 0.670 224 G HN 0.446 nan 8.290 nan 0.000 0.528 225 L N -0.165 121.030 121.223 -0.047 0.000 2.329 225 L HA 0.669 5.011 4.340 0.005 0.000 0.279 225 L C 1.594 178.472 176.870 0.013 0.000 1.014 225 L CA -0.207 54.613 54.840 -0.033 0.000 0.814 225 L CB 1.822 43.788 42.059 -0.156 0.000 1.257 225 L HN 0.077 nan 8.230 nan 0.000 0.424 226 G N 0.644 109.475 108.800 0.053 0.000 2.603 226 G HA2 -0.045 3.918 3.960 0.005 0.000 0.214 226 G HA3 -0.045 3.918 3.960 0.005 0.000 0.214 226 G C 0.664 175.621 174.900 0.096 0.000 1.140 226 G CA 0.219 45.355 45.100 0.061 0.000 0.800 226 G HN 0.604 nan 8.290 nan 0.000 0.533 227 S N 0.377 116.173 115.700 0.160 0.000 2.608 227 S HA 0.680 5.153 4.470 0.005 0.000 0.261 227 S C -0.118 174.676 174.600 0.323 0.000 1.314 227 S CA -0.350 58.000 58.200 0.249 0.000 0.992 227 S CB 1.440 64.919 63.200 0.466 0.000 0.935 227 S HN 0.184 nan 8.310 nan 0.000 0.564 228 R N -0.031 120.685 120.500 0.359 0.000 2.668 228 R HA 0.452 4.795 4.340 0.005 0.000 0.272 228 R C -1.248 175.211 176.300 0.266 0.000 1.019 228 R CA -0.555 55.757 56.100 0.352 0.000 0.894 228 R CB 1.625 32.064 30.300 0.230 0.000 1.228 228 R HN 0.716 nan 8.270 nan 0.000 0.460 229 M N 1.408 121.095 119.600 0.146 0.000 2.227 229 M HA 0.321 4.804 4.480 0.005 0.000 0.335 229 M C -0.184 175.860 176.300 -0.427 0.000 1.053 229 M CA -0.420 54.710 55.300 -0.283 0.000 0.973 229 M CB 2.193 34.507 32.600 -0.478 0.000 1.623 229 M HN 0.433 nan 8.290 nan 0.000 0.434 230 E N 3.729 123.603 120.200 -0.545 0.000 2.113 230 E HA 0.447 4.800 4.350 0.005 0.000 0.273 230 E C -1.666 174.495 176.600 -0.732 0.000 0.924 230 E CA -0.401 55.753 56.400 -0.411 0.000 0.764 230 E CB 0.974 30.628 29.700 -0.077 0.000 1.104 230 E HN 0.445 nan 8.360 nan 0.000 0.406 231 F N 2.018 121.696 119.950 -0.453 0.000 2.425 231 F HA 0.450 4.979 4.527 0.005 0.000 0.331 231 F C 0.461 175.797 175.800 -0.773 0.000 1.085 231 F CA -0.451 57.088 58.000 -0.769 0.000 1.028 231 F CB 2.054 40.306 39.000 -1.248 0.000 1.177 231 F HN 0.306 nan 8.300 nan 0.000 0.487 232 S N 1.488 116.739 115.700 -0.749 0.000 2.627 232 S HA 0.578 5.051 4.470 0.005 0.000 0.283 232 S C -1.647 172.480 174.600 -0.789 0.000 1.127 232 S CA -0.822 56.919 58.200 -0.766 0.000 0.863 232 S CB 2.241 64.855 63.200 -0.978 0.000 1.121 232 S HN 0.725 nan 8.310 nan 0.000 0.479 233 W N -0.006 120.996 121.300 -0.496 0.000 3.062 233 W HA 0.794 5.456 4.660 0.004 0.000 0.336 233 W C -1.505 175.117 176.519 0.173 0.000 1.224 233 W CA -0.679 56.608 57.345 -0.097 0.000 1.159 233 W CB 0.985 30.548 29.460 0.171 0.000 1.454 233 W HN 0.650 nan 8.180 nan 0.000 0.569 234 T N 1.330 116.243 114.554 0.598 0.000 2.853 234 T HA 0.491 4.844 4.350 0.005 0.000 0.311 234 T C -1.609 173.413 174.700 0.536 0.000 1.307 234 T CA -0.671 61.647 62.100 0.363 0.000 1.019 234 T CB 1.671 70.745 68.868 0.343 0.000 1.264 234 T HN 0.450 nan 8.240 nan 0.000 0.497 235 L N 3.715 125.181 121.223 0.405 0.000 2.255 235 L HA 0.506 4.849 4.340 0.005 0.000 0.289 235 L C -0.425 176.574 176.870 0.215 0.000 1.046 235 L CA -0.842 54.204 54.840 0.344 0.000 0.816 235 L CB 1.073 43.326 42.059 0.322 0.000 1.197 235 L HN 0.489 nan 8.230 nan 0.000 0.427 236 L N 4.260 125.598 121.223 0.191 0.000 2.315 236 L HA 0.271 4.614 4.340 0.005 0.000 0.283 236 L C 0.041 176.957 176.870 0.077 0.000 1.089 236 L CA 0.008 54.924 54.840 0.126 0.000 0.833 236 L CB 0.418 42.563 42.059 0.142 0.000 1.170 236 L HN 0.423 nan 8.230 nan 0.000 0.442 237 D N 4.477 124.909 120.400 0.052 0.000 2.362 237 D HA 0.094 4.736 4.640 0.005 0.000 0.238 237 D C 0.303 176.563 176.300 -0.066 0.000 1.212 237 D CA 0.380 54.389 54.000 0.014 0.000 0.902 237 D CB 0.480 41.302 40.800 0.038 0.000 1.180 237 D HN 0.537 nan 8.370 nan 0.000 0.445 238 M N 0.747 120.245 119.600 -0.170 0.000 2.252 238 M HA -0.025 4.457 4.480 0.005 0.000 0.348 238 M C 0.130 176.174 176.300 -0.427 0.000 1.334 238 M CA 0.676 55.657 55.300 -0.530 0.000 1.071 238 M CB 0.020 32.198 32.600 -0.704 0.000 1.763 238 M HN 0.616 nan 8.290 nan 0.000 0.452 239 W N -0.544 120.745 121.300 -0.018 0.000 2.062 239 W HA -0.268 4.395 4.660 0.005 0.000 0.257 239 W C 0.165 176.654 176.519 -0.050 0.000 1.024 239 W CA 0.174 57.492 57.345 -0.045 0.000 0.471 239 W CB -1.624 27.818 29.460 -0.030 0.000 2.039 239 W HN 0.523 nan 8.180 nan 0.000 1.321 240 D N 0.270 120.715 120.400 0.075 0.000 2.387 240 D HA 0.515 5.157 4.640 0.005 0.000 0.251 240 D C 0.343 176.634 176.300 -0.014 0.000 1.141 240 D CA 0.379 54.403 54.000 0.040 0.000 0.987 240 D CB 1.105 41.925 40.800 0.032 0.000 1.116 240 D HN -0.152 nan 8.370 nan 0.000 0.491 241 T N 1.002 115.540 114.554 -0.027 0.000 2.863 241 T HA 0.483 4.835 4.350 0.005 0.000 0.285 241 T C -0.442 174.218 174.700 -0.066 0.000 1.009 241 T CA -0.537 61.528 62.100 -0.058 0.000 0.989 241 T CB 0.969 69.798 68.868 -0.065 0.000 1.004 241 T HN 0.303 nan 8.240 nan 0.000 0.455 242 I N 2.935 123.461 120.570 -0.074 0.000 2.377 242 I HA 0.456 4.629 4.170 0.005 0.000 0.293 242 I C -0.847 175.083 176.117 -0.311 0.000 0.987 242 I CA -0.723 60.439 61.300 -0.231 0.000 1.185 242 I CB 0.876 38.703 38.000 -0.287 0.000 1.341 242 I HN 0.425 nan 8.210 nan 0.000 0.455 243 N N 7.403 125.862 118.700 -0.402 0.000 2.392 243 N HA 0.410 5.152 4.740 0.005 0.000 0.283 243 N C -1.583 173.661 175.510 -0.444 0.000 1.003 243 N CA -0.159 52.716 53.050 -0.292 0.000 0.892 243 N CB 1.591 39.990 38.487 -0.148 0.000 1.193 243 N HN 0.366 nan 8.380 nan 0.000 0.487 244 F N 0.700 120.626 119.950 -0.040 0.000 2.458 244 F HA 0.351 4.880 4.527 0.004 0.000 0.336 244 F C 0.734 176.545 175.800 0.019 0.000 1.114 244 F CA -0.678 57.289 58.000 -0.054 0.000 0.987 244 F CB 1.878 40.875 39.000 -0.005 0.000 1.130 244 F HN 0.265 nan 8.300 nan 0.000 0.458 245 E N 2.247 122.563 120.200 0.195 0.000 2.292 245 E HA 0.609 4.962 4.350 0.005 0.000 0.272 245 E C -1.630 175.012 176.600 0.069 0.000 0.881 245 E CA -0.475 56.026 56.400 0.168 0.000 0.754 245 E CB 2.091 31.909 29.700 0.197 0.000 1.201 245 E HN 0.572 nan 8.360 nan 0.000 0.425 246 S N 1.391 117.063 115.700 -0.046 0.000 2.547 246 S HA 0.325 4.798 4.470 0.005 0.000 0.270 246 S C -0.203 174.271 174.600 -0.211 0.000 1.150 246 S CA -0.014 58.002 58.200 -0.307 0.000 0.850 246 S CB 1.513 64.595 63.200 -0.197 0.000 1.118 246 S HN 0.604 nan 8.310 nan 0.000 0.461 247 T N -0.284 113.989 114.554 -0.467 0.000 3.044 247 T HA 0.629 4.982 4.350 0.005 0.000 0.260 247 T C 0.716 175.056 174.700 -0.601 0.000 1.019 247 T CA 0.329 62.296 62.100 -0.222 0.000 0.921 247 T CB 0.113 68.831 68.868 -0.251 0.000 1.053 247 T HN 1.439 nan 8.240 nan 0.000 0.533 248 G N 0.435 108.789 108.800 -0.744 0.000 2.340 248 G HA2 0.372 4.335 3.960 0.005 0.000 0.300 248 G HA3 0.372 4.335 3.960 0.005 0.000 0.300 248 G C -0.362 173.997 174.900 -0.901 0.000 1.488 248 G CA -0.298 44.096 45.100 -1.176 0.000 0.878 248 G HN -0.027 nan 8.290 nan 0.000 0.618 249 N N -2.275 115.632 118.700 -1.323 0.000 2.972 249 N HA -0.192 4.551 4.740 0.005 0.000 0.225 249 N C 0.603 175.907 175.510 -0.343 0.000 0.883 249 N CA 1.174 53.747 53.050 -0.795 0.000 1.010 249 N CB -0.669 37.469 38.487 -0.582 0.000 1.052 249 N HN 1.001 nan 8.380 nan 0.000 0.598 250 L N 2.927 123.988 121.223 -0.270 0.000 2.410 250 L HA 0.283 4.626 4.340 0.005 0.000 0.273 250 L C 0.075 176.857 176.870 -0.146 0.000 1.144 250 L CA 0.211 54.949 54.840 -0.169 0.000 0.863 250 L CB 0.362 42.318 42.059 -0.171 0.000 1.140 250 L HN 0.000 nan 8.230 nan 0.000 0.463 251 I N 6.366 126.857 120.570 -0.131 0.000 2.306 251 I HA 0.384 4.557 4.170 0.005 0.000 0.288 251 I C 0.481 176.582 176.117 -0.026 0.000 1.036 251 I CA -0.296 60.954 61.300 -0.084 0.000 1.221 251 I CB 0.332 38.280 38.000 -0.088 0.000 1.385 251 I HN 0.788 nan 8.210 nan 0.000 0.472 252 A N 9.794 132.546 122.820 -0.115 0.000 2.304 252 A HA 0.793 5.116 4.320 0.005 0.000 0.301 252 A C -2.434 175.120 177.584 -0.051 0.000 1.132 252 A CA -1.385 50.518 52.037 -0.223 0.000 0.819 252 A CB 0.389 19.191 19.000 -0.331 0.000 1.094 252 A HN 0.407 nan 8.150 nan 0.000 0.492 253 P HA 0.168 nan 4.420 nan 0.000 0.275 253 P C 0.119 177.434 177.300 0.025 0.000 1.227 253 P CA -0.008 63.125 63.100 0.054 0.000 0.781 253 P CB 1.114 32.881 31.700 0.112 0.000 0.906 254 E N 1.585 121.800 120.200 0.024 0.000 2.190 254 E HA -0.034 4.319 4.350 0.005 0.000 0.191 254 E C -0.251 176.050 176.600 -0.498 0.000 0.978 254 E CA 0.577 56.864 56.400 -0.189 0.000 0.839 254 E CB 0.147 29.721 29.700 -0.209 0.000 0.787 254 E HN 0.462 nan 8.360 nan 0.000 0.473 255 Y N -1.102 119.105 120.300 -0.156 0.000 2.587 255 Y HA 0.602 5.155 4.550 0.005 0.000 0.337 255 Y C 0.569 176.198 175.900 -0.451 0.000 1.065 255 Y CA -0.634 57.258 58.100 -0.346 0.000 1.126 255 Y CB 2.050 40.232 38.460 -0.464 0.000 1.279 255 Y HN -0.120 nan 8.280 nan 0.000 0.489 256 G N 0.214 108.747 108.800 -0.446 0.000 2.605 256 G HA2 0.652 4.614 3.960 0.005 0.000 0.296 256 G HA3 0.652 4.614 3.960 0.005 0.000 0.296 256 G C -2.156 172.277 174.900 -0.777 0.000 1.304 256 G CA -0.760 44.055 45.100 -0.475 0.000 0.941 256 G HN 0.337 nan 8.290 nan 0.000 0.475 257 F N 0.701 120.549 119.950 -0.170 0.000 2.382 257 F HA 0.426 4.956 4.527 0.005 0.000 0.361 257 F C 0.637 176.215 175.800 -0.371 0.000 1.109 257 F CA -0.855 56.893 58.000 -0.420 0.000 1.031 257 F CB 2.062 40.703 39.000 -0.599 0.000 1.234 257 F HN 0.073 nan 8.300 nan 0.000 0.445 258 K N 4.017 124.279 120.400 -0.231 0.000 2.451 258 K HA 0.377 4.700 4.320 0.005 0.000 0.280 258 K C -0.527 175.964 176.600 -0.181 0.000 1.020 258 K CA 0.175 56.380 56.287 -0.137 0.000 1.008 258 K CB 0.965 33.422 32.500 -0.072 0.000 0.917 258 K HN 0.695 nan 8.250 nan 0.000 0.478 259 I N 0.678 121.226 120.570 -0.037 0.000 2.534 259 I HA 0.236 4.408 4.170 0.005 0.000 0.288 259 I C -1.375 174.775 176.117 0.055 0.000 1.077 259 I CA -0.222 61.095 61.300 0.027 0.000 1.051 259 I CB 1.908 39.981 38.000 0.122 0.000 1.234 259 I HN 0.466 nan 8.210 nan 0.000 0.425 260 S N 7.302 123.038 115.700 0.059 0.000 2.502 260 S HA 0.726 5.198 4.470 0.005 0.000 0.304 260 S C -1.220 173.378 174.600 -0.003 0.000 1.097 260 S CA -0.610 57.615 58.200 0.043 0.000 1.045 260 S CB 0.950 64.190 63.200 0.067 0.000 1.019 260 S HN 0.756 nan 8.310 nan 0.000 0.481 261 K N 2.748 123.142 120.400 -0.010 0.000 2.575 261 K HA 0.710 5.032 4.320 0.005 0.000 0.279 261 K C -0.301 176.283 176.600 -0.028 0.000 0.969 261 K CA -0.939 55.322 56.287 -0.043 0.000 0.868 261 K CB 1.848 34.319 32.500 -0.047 0.000 1.457 261 K HN 0.696 nan 8.250 nan 0.000 0.426 262 R N -0.464 120.009 120.500 -0.046 0.000 4.554 262 R HA 0.057 4.399 4.340 0.005 0.000 0.032 262 R C -0.268 175.974 176.300 -0.097 0.000 0.812 262 R CA 0.880 56.929 56.100 -0.085 0.000 2.528 262 R CB -1.138 29.090 30.300 -0.119 0.000 0.891 262 R HN 1.022 nan 8.270 nan 0.000 0.493 263 G N 0.425 109.161 108.800 -0.107 0.000 4.491 263 G HA2 0.199 4.162 3.960 0.005 0.000 0.216 263 G HA3 0.199 4.162 3.960 0.005 0.000 0.216 263 G C -0.459 174.379 174.900 -0.103 0.000 0.705 263 G CA 0.850 45.879 45.100 -0.118 0.000 0.832 263 G HN 1.134 nan 8.290 nan 0.000 0.602 264 S N -1.086 114.550 115.700 -0.106 0.000 3.089 264 S HA 0.140 4.612 4.470 0.005 0.000 0.857 264 S C 0.087 174.671 174.600 -0.027 0.000 1.012 264 S CA 1.562 59.698 58.200 -0.107 0.000 1.286 264 S CB -0.846 62.324 63.200 -0.050 0.000 0.913 264 S HN 2.057 nan 8.310 nan 0.000 0.247 265 S N 3.766 119.455 115.700 -0.019 0.000 4.199 265 S HA 1.008 5.481 4.470 0.005 0.000 0.257 265 S C 0.419 175.054 174.600 0.058 0.000 1.079 265 S CA 0.569 58.874 58.200 0.175 0.000 1.498 265 S CB 1.077 64.421 63.200 0.240 0.000 1.260 265 S HN 2.230 nan 8.310 nan 0.000 0.749 266 G N -0.055 108.787 108.800 0.070 0.000 2.721 266 G HA2 0.624 4.587 3.960 0.005 0.000 0.296 266 G HA3 0.624 4.587 3.960 0.005 0.000 0.296 266 G C -1.851 173.055 174.900 0.011 0.000 1.383 266 G CA -0.771 44.332 45.100 0.005 0.000 0.788 266 G HN 0.696 nan 8.290 nan 0.000 0.500 267 I N 0.715 121.260 120.570 -0.042 0.000 2.392 267 I HA 0.466 4.639 4.170 0.005 0.000 0.295 267 I C 0.077 176.164 176.117 -0.049 0.000 0.985 267 I CA -0.457 60.806 61.300 -0.062 0.000 1.221 267 I CB 1.941 39.869 38.000 -0.120 0.000 1.366 267 I HN 0.379 nan 8.210 nan 0.000 0.467 268 M N 6.259 125.847 119.600 -0.019 0.000 2.114 268 M HA 0.391 4.873 4.480 0.005 0.000 0.332 268 M C -1.157 175.102 176.300 -0.070 0.000 1.014 268 M CA -0.755 54.515 55.300 -0.051 0.000 0.956 268 M CB 0.707 33.294 32.600 -0.021 0.000 1.551 268 M HN 0.255 nan 8.290 nan 0.000 0.427 269 K N 3.602 123.952 120.400 -0.083 0.000 2.310 269 K HA 0.362 4.685 4.320 0.005 0.000 0.290 269 K C -0.447 176.107 176.600 -0.077 0.000 1.077 269 K CA 0.000 56.243 56.287 -0.073 0.000 0.922 269 K CB 0.558 33.027 32.500 -0.052 0.000 1.057 269 K HN 0.763 nan 8.250 nan 0.000 0.479 270 T N 0.784 115.296 114.554 -0.071 0.000 2.885 270 T HA 0.249 4.602 4.350 0.005 0.000 0.322 270 T C -0.180 174.485 174.700 -0.060 0.000 1.387 270 T CA -0.535 61.524 62.100 -0.068 0.000 1.041 270 T CB 0.935 69.760 68.868 -0.071 0.000 1.287 270 T HN 0.432 nan 8.240 nan 0.000 0.491 271 E N 1.368 121.538 120.200 -0.049 0.000 2.472 271 E HA 0.210 4.562 4.350 0.005 0.000 0.196 271 E C 1.233 177.806 176.600 -0.046 0.000 1.033 271 E CA 0.059 56.433 56.400 -0.045 0.000 0.886 271 E CB 0.190 29.871 29.700 -0.031 0.000 0.944 271 E HN 0.748 nan 8.360 nan 0.000 0.492 272 G N 1.486 110.259 108.800 -0.046 0.000 2.631 272 G HA2 0.260 4.222 3.960 0.005 0.000 0.271 272 G HA3 0.260 4.222 3.960 0.005 0.000 0.271 272 G C 0.071 174.940 174.900 -0.052 0.000 1.302 272 G CA 0.221 45.297 45.100 -0.041 0.000 1.002 272 G HN 0.140 nan 8.290 nan 0.000 0.519 273 T N -2.542 111.985 114.554 -0.046 0.000 2.909 273 T HA 0.493 4.846 4.350 0.005 0.000 0.299 273 T C -0.422 174.249 174.700 -0.048 0.000 1.073 273 T CA -0.845 61.220 62.100 -0.059 0.000 0.999 273 T CB 1.691 70.527 68.868 -0.054 0.000 1.098 273 T HN 0.604 nan 8.240 nan 0.000 0.477 274 L N 1.623 122.807 121.223 -0.065 0.000 2.514 274 L HA 0.332 4.675 4.340 0.005 0.000 0.280 274 L C 0.868 177.718 176.870 -0.033 0.000 1.223 274 L CA 0.924 55.733 54.840 -0.051 0.000 0.864 274 L CB -0.057 41.951 42.059 -0.085 0.000 1.118 274 L HN 0.976 nan 8.230 nan 0.000 0.494 275 E N 2.456 122.647 120.200 -0.015 0.000 2.641 275 E HA 0.053 4.405 4.350 0.005 0.000 0.224 275 E C -0.280 176.317 176.600 -0.005 0.000 0.951 275 E CA 0.045 56.440 56.400 -0.010 0.000 1.102 275 E CB 0.262 29.960 29.700 -0.003 0.000 1.091 275 E HN 0.820 nan 8.360 nan 0.000 0.507 276 N N 0.988 119.686 118.700 -0.003 0.000 2.753 276 N HA -0.157 4.586 4.740 0.005 0.000 0.252 276 N C -0.826 174.687 175.510 0.006 0.000 1.071 276 N CA 0.773 53.823 53.050 0.001 0.000 0.690 276 N CB -1.800 36.685 38.487 -0.003 0.000 0.906 276 N HN 0.374 nan 8.380 nan 0.000 0.552 277 c N -1.657 116.950 118.600 0.011 0.000 3.205 277 c HA 0.944 5.517 4.570 0.005 0.000 0.372 277 c C 0.272 174.373 174.090 0.018 0.000 1.892 277 c CA -0.833 55.503 56.329 0.012 0.000 1.516 277 c CB 1.381 43.898 42.510 0.011 0.000 2.371 277 c HN 0.610 nan 8.230 nan 0.000 0.468 278 E N -0.798 119.412 120.200 0.015 0.000 2.392 278 E HA 0.765 5.118 4.350 0.005 0.000 0.269 278 E C -0.852 175.755 176.600 0.011 0.000 0.924 278 E CA 0.105 56.516 56.400 0.019 0.000 0.784 278 E CB 2.230 31.939 29.700 0.014 0.000 1.292 278 E HN 1.115 nan 8.360 nan 0.000 0.447 279 T N 0.951 115.513 114.554 0.013 0.000 2.770 279 T HA 0.327 4.679 4.350 0.005 0.000 0.323 279 T C -0.852 173.847 174.700 -0.003 0.000 1.683 279 T CA -0.477 61.619 62.100 -0.008 0.000 1.024 279 T CB 0.812 69.663 68.868 -0.029 0.000 1.557 279 T HN 0.442 nan 8.240 nan 0.000 0.494 280 K N 0.237 120.624 120.400 -0.023 0.000 2.374 280 K HA 0.427 4.750 4.320 0.005 0.000 0.202 280 K C -0.393 176.163 176.600 -0.074 0.000 1.040 280 K CA -0.020 56.258 56.287 -0.014 0.000 1.085 280 K CB 0.705 33.201 32.500 -0.007 0.000 0.873 280 K HN 0.442 nan 8.250 nan 0.000 0.539 281 c N 1.565 120.098 118.600 -0.113 0.000 2.679 281 c HA 0.357 4.930 4.570 0.005 0.000 0.354 281 c C -1.527 172.441 174.090 -0.203 0.000 1.067 281 c CA -0.654 55.563 56.329 -0.186 0.000 1.317 281 c CB 0.565 42.962 42.510 -0.188 0.000 1.843 281 c HN 0.309 nan 8.230 nan 0.000 0.459 282 Q N 3.090 122.726 119.800 -0.274 0.000 2.309 282 Q HA 0.807 5.149 4.340 0.005 0.000 0.264 282 Q C -0.012 175.793 176.000 -0.325 0.000 1.008 282 Q CA 0.095 55.724 55.803 -0.291 0.000 0.853 282 Q CB 1.800 30.291 28.738 -0.413 0.000 1.314 282 Q HN 0.864 nan 8.270 nan 0.000 0.448 283 T N 0.137 114.516 114.554 -0.291 0.000 2.901 283 T HA 0.597 4.950 4.350 0.005 0.000 0.293 283 T C -2.205 172.285 174.700 -0.350 0.000 1.084 283 T CA -2.098 59.799 62.100 -0.338 0.000 1.008 283 T CB 1.516 70.204 68.868 -0.301 0.000 1.170 283 T HN 0.439 nan 8.240 nan 0.000 0.509 284 P HA 0.165 nan 4.420 nan 0.000 0.230 284 P C 1.158 178.294 177.300 -0.274 0.000 1.158 284 P CA 0.620 63.496 63.100 -0.374 0.000 0.769 284 P CB -0.013 31.374 31.700 -0.522 0.000 0.807 285 L N -3.326 117.696 121.223 -0.335 0.000 2.357 285 L HA 0.387 4.729 4.340 0.005 0.000 0.211 285 L C 1.250 177.899 176.870 -0.368 0.000 1.075 285 L CA 0.309 54.931 54.840 -0.364 0.000 0.830 285 L CB -0.386 41.328 42.059 -0.576 0.000 0.996 285 L HN -0.013 nan 8.230 nan 0.000 0.467 286 G N -0.663 107.922 108.800 -0.359 0.000 2.356 286 G HA2 0.560 4.523 3.960 0.005 0.000 0.294 286 G HA3 0.560 4.523 3.960 0.005 0.000 0.294 286 G C -1.908 172.953 174.900 -0.065 0.000 1.423 286 G CA -0.135 44.929 45.100 -0.060 0.000 0.806 286 G HN 0.033 nan 8.290 nan 0.000 0.527 287 A N -0.434 122.387 122.820 0.002 0.000 2.340 287 A HA 0.772 5.095 4.320 0.005 0.000 0.268 287 A C -0.128 177.451 177.584 -0.009 0.000 1.100 287 A CA -0.323 51.693 52.037 -0.036 0.000 0.803 287 A CB 0.346 19.331 19.000 -0.025 0.000 1.043 287 A HN 0.685 nan 8.150 nan 0.000 0.488 288 I N 1.951 122.483 120.570 -0.063 0.000 2.378 288 I HA 0.214 4.386 4.170 0.005 0.000 0.291 288 I C -0.269 175.814 176.117 -0.057 0.000 0.992 288 I CA -0.391 60.873 61.300 -0.061 0.000 1.154 288 I CB 1.698 39.611 38.000 -0.145 0.000 1.315 288 I HN 0.744 nan 8.210 nan 0.000 0.448 289 N N 4.598 123.278 118.700 -0.033 0.000 2.626 289 N HA 0.392 5.135 4.740 0.005 0.000 0.249 289 N C -1.146 174.348 175.510 -0.026 0.000 1.021 289 N CA -0.075 52.958 53.050 -0.029 0.000 0.886 289 N CB 1.129 39.605 38.487 -0.018 0.000 1.149 289 N HN 0.556 nan 8.380 nan 0.000 0.517 290 T N 0.174 114.707 114.554 -0.035 0.000 2.853 290 T HA 0.352 4.704 4.350 0.005 0.000 0.311 290 T C 0.564 175.240 174.700 -0.041 0.000 1.307 290 T CA -0.404 61.677 62.100 -0.030 0.000 1.019 290 T CB 1.062 69.916 68.868 -0.022 0.000 1.264 290 T HN 0.454 nan 8.240 nan 0.000 0.497 291 T N 0.802 115.332 114.554 -0.039 0.000 3.069 291 T HA 0.408 4.761 4.350 0.005 0.000 0.252 291 T C 0.848 175.502 174.700 -0.077 0.000 1.053 291 T CA -0.210 61.858 62.100 -0.053 0.000 0.964 291 T CB -0.138 68.706 68.868 -0.040 0.000 1.005 291 T HN 0.373 nan 8.240 nan 0.000 0.532 292 L N 2.141 123.322 121.223 -0.069 0.000 2.426 292 L HA 0.236 4.579 4.340 0.005 0.000 0.271 292 L C -1.269 175.483 176.870 -0.196 0.000 1.169 292 L CA -1.900 52.884 54.840 -0.093 0.000 0.836 292 L CB 1.123 43.164 42.059 -0.029 0.000 1.112 292 L HN -0.036 nan 8.230 nan 0.000 0.465 293 P HA -0.108 nan 4.420 nan 0.000 0.215 293 P C -0.531 176.255 177.300 -0.856 0.000 1.153 293 P CA 1.392 64.040 63.100 -0.753 0.000 0.853 293 P CB 0.219 31.220 31.700 -1.165 0.000 0.788 294 F N -2.283 117.626 119.950 -0.069 0.000 2.546 294 F HA 0.504 5.031 4.527 -0.000 0.000 0.320 294 F C 0.784 176.588 175.800 0.005 0.000 1.076 294 F CA -1.182 56.765 58.000 -0.088 0.000 0.928 294 F CB 1.143 40.076 39.000 -0.112 0.000 1.189 294 F HN -0.097 nan 8.300 nan 0.000 0.465 295 H N -0.920 118.223 119.070 0.122 0.000 2.855 295 H HA 0.577 5.137 4.556 0.006 0.000 0.363 295 H C -0.692 174.668 175.328 0.054 0.000 1.185 295 H CA -1.103 55.003 56.048 0.096 0.000 1.174 295 H CB 1.506 31.330 29.762 0.103 0.000 1.857 295 H HN 0.448 nan 8.280 nan 0.000 0.565 296 N N 1.138 119.928 118.700 0.150 0.000 2.240 296 N HA 0.041 4.783 4.740 0.005 0.000 0.240 296 N C 0.037 175.782 175.510 0.392 0.000 1.277 296 N CA 0.023 53.086 53.050 0.021 0.000 0.873 296 N CB -0.119 38.317 38.487 -0.084 0.000 1.222 296 N HN 0.386 nan 8.380 nan 0.000 0.507 297 V N 0.025 120.311 119.914 0.620 0.000 2.244 297 V HA -0.069 4.053 4.120 0.005 0.000 0.244 297 V C 0.578 176.899 176.094 0.377 0.000 1.042 297 V CA 1.612 64.163 62.300 0.418 0.000 1.006 297 V CB -0.682 31.305 31.823 0.273 0.000 0.641 297 V HN 0.609 nan 8.190 nan 0.000 0.446 298 H N -0.952 118.268 119.070 0.249 0.000 3.140 298 H HA 0.200 4.759 4.556 0.004 0.000 0.336 298 H C -2.462 172.615 175.328 -0.417 0.000 1.142 298 H CA -1.148 54.855 56.048 -0.074 0.000 1.308 298 H CB 2.312 32.009 29.762 -0.108 0.000 1.970 298 H HN -0.083 nan 8.280 nan 0.000 0.521 299 P HA -0.035 nan 4.420 nan 0.000 0.220 299 P C 0.493 177.689 177.300 -0.173 0.000 1.148 299 P CA 0.664 63.266 63.100 -0.830 0.000 0.803 299 P CB 0.904 32.236 31.700 -0.613 0.000 0.782 300 L N 1.229 122.548 121.223 0.159 0.000 2.407 300 L HA 0.232 4.575 4.340 0.005 0.000 0.261 300 L C 0.692 177.467 176.870 -0.159 0.000 1.108 300 L CA -0.385 54.448 54.840 -0.012 0.000 0.995 300 L CB 0.234 42.302 42.059 0.016 0.000 1.349 300 L HN 0.003 nan 8.230 nan 0.000 0.423 301 T N -0.788 113.677 114.554 -0.148 0.000 2.950 301 T HA 0.781 5.134 4.350 0.005 0.000 0.288 301 T C -0.301 174.232 174.700 -0.279 0.000 1.035 301 T CA -0.731 61.235 62.100 -0.224 0.000 1.028 301 T CB 2.479 71.236 68.868 -0.185 0.000 1.109 301 T HN 0.168 nan 8.240 nan 0.000 0.514 302 I N 0.943 121.289 120.570 -0.372 0.000 2.534 302 I HA 0.653 4.825 4.170 0.005 0.000 0.288 302 I C 0.647 176.430 176.117 -0.557 0.000 1.077 302 I CA -0.323 60.693 61.300 -0.473 0.000 1.051 302 I CB 1.520 39.241 38.000 -0.465 0.000 1.234 302 I HN 1.252 nan 8.210 nan 0.000 0.425 303 G N 5.146 113.410 108.800 -0.893 0.000 2.255 303 G HA2 -0.040 3.922 3.960 0.005 0.000 0.216 303 G HA3 -0.040 3.922 3.960 0.005 0.000 0.216 303 G C -1.348 173.197 174.900 -0.591 0.000 1.307 303 G CA -0.852 43.768 45.100 -0.800 0.000 1.162 303 G HN 0.550 nan 8.290 nan 0.000 0.494 304 E N -0.086 119.969 120.200 -0.243 0.000 2.073 304 E HA 0.545 4.898 4.350 0.005 0.000 0.269 304 E C -0.619 175.900 176.600 -0.135 0.000 0.917 304 E CA -0.437 55.883 56.400 -0.134 0.000 0.757 304 E CB 1.279 30.963 29.700 -0.026 0.000 1.111 304 E HN 0.611 nan 8.360 nan 0.000 0.410 305 c N 4.046 122.566 118.600 -0.133 0.000 2.493 305 c HA 0.543 5.115 4.570 0.005 0.000 0.326 305 c C -1.967 172.095 174.090 -0.046 0.000 1.200 305 c CA -1.808 54.459 56.329 -0.104 0.000 1.739 305 c CB 0.838 43.293 42.510 -0.091 0.000 2.300 305 c HN 0.643 nan 8.230 nan 0.000 0.500 306 P HA 0.124 nan 4.420 nan 0.000 0.272 306 P C -0.959 176.376 177.300 0.059 0.000 1.248 306 P CA -0.235 62.864 63.100 -0.000 0.000 0.799 306 P CB 0.435 32.172 31.700 0.063 0.000 0.997 307 K N 0.299 120.606 120.400 -0.154 0.000 2.383 307 K HA 0.122 4.445 4.320 0.005 0.000 0.286 307 K C -0.352 176.159 176.600 -0.148 0.000 1.051 307 K CA -0.051 56.094 56.287 -0.235 0.000 0.974 307 K CB -0.761 31.382 32.500 -0.594 0.000 0.968 307 K HN 0.330 nan 8.250 nan 0.000 0.475 308 Y N 3.253 123.340 120.300 -0.356 0.000 2.497 308 Y HA 0.366 4.920 4.550 0.007 0.000 0.334 308 Y C -0.376 175.398 175.900 -0.210 0.000 1.199 308 Y CA 0.170 57.912 58.100 -0.597 0.000 1.425 308 Y CB 0.641 38.856 38.460 -0.408 0.000 1.291 308 Y HN 0.317 nan 8.280 nan 0.000 0.562 309 V N 6.455 125.795 119.914 -0.957 0.000 3.120 309 V HA 0.250 4.373 4.120 0.005 0.000 0.303 309 V C -0.415 175.281 176.094 -0.664 0.000 1.238 309 V CA -1.170 60.799 62.300 -0.551 0.000 1.008 309 V CB 2.466 34.100 31.823 -0.315 0.000 1.064 309 V HN 0.848 nan 8.190 nan 0.000 0.434 310 K N 1.979 122.161 120.400 -0.364 0.000 2.504 310 K HA 0.279 4.601 4.320 0.005 0.000 0.199 310 K C 0.265 176.762 176.600 -0.172 0.000 1.028 310 K CA -0.056 56.078 56.287 -0.253 0.000 1.164 310 K CB 0.235 32.663 32.500 -0.118 0.000 0.877 310 K HN 0.669 nan 8.250 nan 0.000 0.508 311 S N 0.370 115.958 115.700 -0.187 0.000 2.693 311 S HA 0.198 4.671 4.470 0.005 0.000 0.276 311 S C 0.766 175.315 174.600 -0.086 0.000 1.192 311 S CA -0.785 57.341 58.200 -0.123 0.000 0.994 311 S CB 1.494 64.614 63.200 -0.133 0.000 1.012 311 S HN 0.198 nan 8.310 nan 0.000 0.550 312 E N 0.339 120.507 120.200 -0.053 0.000 2.372 312 E HA 0.092 4.445 4.350 0.005 0.000 0.201 312 E C -0.074 176.517 176.600 -0.014 0.000 0.938 312 E CA 0.272 56.656 56.400 -0.026 0.000 0.944 312 E CB 0.314 30.003 29.700 -0.018 0.000 0.937 312 E HN 0.636 nan 8.360 nan 0.000 0.495 313 K N 0.529 120.916 120.400 -0.022 0.000 2.542 313 K HA 0.440 4.762 4.320 0.005 0.000 0.259 313 K C -1.388 175.202 176.600 -0.017 0.000 0.932 313 K CA -0.600 55.682 56.287 -0.008 0.000 0.820 313 K CB 1.444 33.943 32.500 -0.002 0.000 1.345 313 K HN -0.114 nan 8.250 nan 0.000 0.432 314 L N 2.897 124.123 121.223 0.004 0.000 2.433 314 L HA 0.330 4.672 4.340 0.005 0.000 0.256 314 L C -1.039 175.851 176.870 0.034 0.000 1.063 314 L CA -0.909 53.936 54.840 0.009 0.000 0.922 314 L CB 1.736 43.810 42.059 0.025 0.000 1.238 314 L HN 0.417 nan 8.230 nan 0.000 0.466 315 V N 2.694 122.621 119.914 0.021 0.000 2.481 315 V HA 0.385 4.508 4.120 0.005 0.000 0.286 315 V C -0.127 175.986 176.094 0.031 0.000 1.042 315 V CA -0.597 61.721 62.300 0.031 0.000 0.928 315 V CB 2.275 34.114 31.823 0.025 0.000 0.986 315 V HN 0.296 nan 8.190 nan 0.000 0.462 316 L N 4.181 125.429 121.223 0.042 0.000 2.287 316 L HA 0.703 5.046 4.340 0.005 0.000 0.287 316 L C 0.588 177.488 176.870 0.049 0.000 1.022 316 L CA -0.404 54.460 54.840 0.040 0.000 0.814 316 L CB 1.086 43.171 42.059 0.043 0.000 1.217 316 L HN 0.823 nan 8.230 nan 0.000 0.420 317 A N 2.859 125.705 122.820 0.044 0.000 2.546 317 A HA 0.408 4.731 4.320 0.005 0.000 0.243 317 A C 0.999 178.635 177.584 0.088 0.000 1.063 317 A CA 0.738 52.812 52.037 0.062 0.000 0.757 317 A CB -0.161 18.869 19.000 0.050 0.000 0.991 317 A HN 0.933 nan 8.150 nan 0.000 0.503 318 T N 0.789 115.425 114.554 0.136 0.000 3.098 318 T HA 0.369 4.722 4.350 0.005 0.000 0.246 318 T C 1.298 176.137 174.700 0.232 0.000 0.983 318 T CA 0.657 62.867 62.100 0.182 0.000 1.094 318 T CB -0.725 68.261 68.868 0.196 0.000 1.035 318 T HN 1.016 nan 8.240 nan 0.000 0.456 319 G N 2.455 111.415 108.800 0.267 0.000 2.468 319 G HA2 0.564 4.527 3.960 0.005 0.000 0.264 319 G HA3 0.564 4.527 3.960 0.005 0.000 0.264 319 G C -0.118 174.588 174.900 -0.322 0.000 1.460 319 G CA -0.326 44.813 45.100 0.065 0.000 1.060 319 G HN 0.756 nan 8.290 nan 0.000 0.543 320 L N -3.119 117.811 121.223 -0.488 0.000 2.260 320 L HA 0.698 5.040 4.340 0.005 0.000 0.265 320 L C 0.649 177.416 176.870 -0.173 0.000 1.015 320 L CA -1.354 53.237 54.840 -0.414 0.000 0.826 320 L CB 1.209 42.873 42.059 -0.658 0.000 1.373 320 L HN 0.406 nan 8.230 nan 0.000 0.450 321 R N 1.424 121.840 120.500 -0.139 0.000 2.480 321 R HA -0.006 4.337 4.340 0.005 0.000 0.303 321 R C -0.573 175.693 176.300 -0.057 0.000 0.985 321 R CA 0.024 56.071 56.100 -0.088 0.000 1.051 321 R CB 0.045 30.288 30.300 -0.095 0.000 0.935 321 R HN 0.693 nan 8.270 nan 0.000 0.410 322 N N 3.975 122.649 118.700 -0.043 0.000 2.469 322 N HA 0.122 4.865 4.740 0.005 0.000 0.239 322 N C -1.510 173.989 175.510 -0.018 0.000 1.053 322 N CA -0.298 52.732 53.050 -0.034 0.000 0.937 322 N CB 1.149 39.599 38.487 -0.062 0.000 1.163 322 N HN 0.290 nan 8.380 nan 0.000 0.509 323 V N 6.182 126.103 119.914 0.013 0.000 2.276 323 V HA 0.402 4.525 4.120 0.005 0.000 0.268 323 V C -2.041 174.040 176.094 -0.022 0.000 1.032 323 V CA -1.254 61.053 62.300 0.012 0.000 0.810 323 V CB 0.828 32.691 31.823 0.067 0.000 1.060 323 V HN 0.579 nan 8.190 nan 0.000 0.446 331 L N 0.719 121.936 121.223 -0.010 0.000 2.137 331 L HA 0.043 4.386 4.340 0.005 0.000 0.213 331 L C 2.038 178.714 176.870 -0.323 0.000 1.085 331 L CA 1.848 56.580 54.840 -0.180 0.000 0.760 331 L CB -0.601 41.307 42.059 -0.253 0.000 0.893 331 L HN 0.603 nan 8.230 nan 0.000 0.434 332 F N -1.526 118.397 119.950 -0.045 0.000 2.678 332 F HA 0.368 4.895 4.527 -0.000 0.000 0.305 332 F C 1.857 177.652 175.800 -0.008 0.000 1.090 332 F CA 0.367 58.349 58.000 -0.029 0.000 1.272 332 F CB -0.217 38.756 39.000 -0.045 0.000 1.060 332 F HN 0.094 nan 8.300 nan 0.000 0.576 333 G N 0.502 109.362 108.800 0.100 0.000 2.196 333 G HA2 -0.387 3.576 3.960 0.005 0.000 0.268 333 G HA3 -0.387 3.576 3.960 0.005 0.000 0.268 333 G C 1.319 176.238 174.900 0.030 0.000 0.975 333 G CA 0.651 45.801 45.100 0.084 0.000 0.648 333 G HN 0.561 nan 8.290 nan 0.000 0.538 334 A N 0.013 122.774 122.820 -0.098 0.000 1.832 334 A HA 0.564 4.886 4.320 0.005 0.000 0.214 334 A C 1.333 178.611 177.584 -0.511 0.000 1.242 334 A CA 1.030 52.759 52.037 -0.513 0.000 0.603 334 A CB -0.167 18.583 19.000 -0.415 0.000 0.902 334 A HN 0.780 nan 8.150 nan 0.000 0.455 335 I N 0.007 120.301 120.570 -0.460 0.000 2.618 335 I HA 0.203 4.375 4.170 0.005 0.000 0.284 335 I C 1.363 177.304 176.117 -0.293 0.000 1.146 335 I CA 0.608 61.547 61.300 -0.602 0.000 1.425 335 I CB 0.642 38.199 38.000 -0.738 0.000 1.383 335 I HN 0.630 nan 8.210 nan 0.000 0.562 336 A N 4.406 127.148 122.820 -0.129 0.000 2.750 336 A HA -0.202 4.121 4.320 0.005 0.000 0.298 336 A C 0.988 178.527 177.584 -0.075 0.000 1.500 336 A CA 1.249 53.256 52.037 -0.049 0.000 0.891 336 A CB -2.087 16.883 19.000 -0.050 0.000 0.972 336 A HN 1.044 nan 8.150 nan 0.000 0.531 337 G N -1.175 107.548 108.800 -0.129 0.000 3.414 337 G HA2 0.484 4.447 3.960 0.005 0.000 0.196 337 G HA3 0.484 4.447 3.960 0.005 0.000 0.196 337 G C 0.694 175.547 174.900 -0.079 0.000 1.486 337 G CA 0.209 45.251 45.100 -0.096 0.000 0.811 337 G HN 1.044 nan 8.290 nan 0.000 0.704 338 F N 0.285 120.178 119.950 -0.094 0.000 2.558 338 F HA 0.430 4.960 4.527 0.004 0.000 0.298 338 F C 0.858 176.594 175.800 -0.107 0.000 1.119 338 F CA -0.210 57.722 58.000 -0.113 0.000 1.451 338 F CB -0.278 38.621 39.000 -0.167 0.000 1.091 338 F HN -0.120 nan 8.300 nan 0.000 0.563 339 I N 2.240 122.432 120.570 -0.630 0.000 2.276 339 I HA 0.112 4.285 4.170 0.005 0.000 0.290 339 I C 0.889 176.928 176.117 -0.130 0.000 1.109 339 I CA -0.179 60.921 61.300 -0.332 0.000 1.229 339 I CB 0.601 38.370 38.000 -0.385 0.000 1.452 339 I HN 0.194 nan 8.210 nan 0.000 0.497 340 E N 4.038 124.187 120.200 -0.085 0.000 2.114 340 E HA -0.139 4.214 4.350 0.005 0.000 0.199 340 E C 1.094 177.675 176.600 -0.031 0.000 1.008 340 E CA 1.010 57.385 56.400 -0.042 0.000 0.810 340 E CB 0.123 29.807 29.700 -0.027 0.000 0.739 340 E HN 0.800 nan 8.360 nan 0.000 0.456 341 G N -0.711 108.011 108.800 -0.131 0.000 2.694 341 G HA2 0.514 4.477 3.960 0.005 0.000 0.290 341 G HA3 0.514 4.477 3.960 0.005 0.000 0.290 341 G C -0.545 173.945 174.900 -0.683 0.000 1.386 341 G CA -0.332 44.652 45.100 -0.193 0.000 0.872 341 G HN 0.181 nan 8.290 nan 0.000 0.475 342 G N -1.564 106.916 108.800 -0.534 0.000 2.588 342 G HA2 0.476 4.439 3.960 0.005 0.000 0.281 342 G HA3 0.476 4.439 3.960 0.005 0.000 0.281 342 G C -1.160 173.509 174.900 -0.386 0.000 1.236 342 G CA -0.489 44.155 45.100 -0.759 0.000 0.969 342 G HN 0.382 nan 8.290 nan 0.000 0.504 343 W N 0.590 121.707 121.300 -0.305 0.000 2.393 343 W HA 0.389 5.054 4.660 0.007 0.000 0.315 343 W C 1.078 177.416 176.519 -0.301 0.000 1.009 343 W CA -1.005 56.200 57.345 -0.233 0.000 1.313 343 W CB 0.901 30.276 29.460 -0.142 0.000 1.269 343 W HN 0.701 nan 8.180 nan 0.000 0.420 344 Q N 1.522 121.289 119.800 -0.055 0.000 2.170 344 Q HA -0.115 4.227 4.340 0.005 0.000 0.203 344 Q C 2.093 177.970 176.000 -0.204 0.000 0.976 344 Q CA 1.666 57.381 55.803 -0.148 0.000 0.858 344 Q CB 0.004 28.683 28.738 -0.099 0.000 0.907 344 Q HN 0.718 nan 8.270 nan 0.000 0.433 345 G N 0.747 109.319 108.800 -0.381 0.000 2.509 345 G HA2 -0.148 3.815 3.960 0.005 0.000 0.218 345 G HA3 -0.148 3.815 3.960 0.005 0.000 0.218 345 G C 0.689 175.104 174.900 -0.807 0.000 1.124 345 G CA -0.072 44.586 45.100 -0.737 0.000 0.776 345 G HN 0.222 nan 8.290 nan 0.000 0.547 346 M N 1.626 120.936 119.600 -0.484 0.000 2.111 346 M HA 0.425 4.907 4.480 0.005 0.000 0.351 346 M C 0.545 176.954 176.300 0.181 0.000 1.214 346 M CA -0.327 54.940 55.300 -0.055 0.000 1.120 346 M CB 0.501 33.279 32.600 0.296 0.000 1.443 346 M HN 0.109 nan 8.290 nan 0.000 0.429 347 I N 1.326 121.960 120.570 0.107 0.000 3.645 347 I HA 0.053 4.226 4.170 0.005 0.000 0.300 347 I C 0.782 176.921 176.117 0.038 0.000 1.260 347 I CA -0.144 61.233 61.300 0.129 0.000 1.365 347 I CB -0.262 37.774 38.000 0.061 0.000 1.077 347 I HN 0.505 nan 8.210 nan 0.000 0.439 348 D N 1.843 122.264 120.400 0.036 0.000 2.234 348 D HA 0.145 4.788 4.640 0.005 0.000 0.205 348 D C 1.164 177.395 176.300 -0.115 0.000 0.962 348 D CA 0.861 54.846 54.000 -0.025 0.000 0.855 348 D CB 0.169 40.985 40.800 0.027 0.000 0.951 348 D HN 0.433 nan 8.370 nan 0.000 0.500 349 G N -1.409 107.324 108.800 -0.111 0.000 2.561 349 G HA2 0.219 4.182 3.960 0.005 0.000 0.310 349 G HA3 0.219 4.182 3.960 0.005 0.000 0.310 349 G C -0.902 173.895 174.900 -0.171 0.000 1.292 349 G CA -0.636 44.323 45.100 -0.234 0.000 0.811 349 G HN -0.095 nan 8.290 nan 0.000 0.482 350 W N -0.324 120.765 121.300 -0.351 0.000 2.539 350 W HA 0.341 5.006 4.660 0.007 0.000 0.281 350 W C 0.109 176.424 176.519 -0.340 0.000 1.220 350 W CA 0.356 57.410 57.345 -0.485 0.000 1.332 350 W CB -0.296 28.587 29.460 -0.962 0.000 1.095 350 W HN 0.353 nan 8.180 nan 0.000 0.571 351 Y N -0.833 119.646 120.300 0.299 0.000 2.512 351 Y HA 0.715 5.267 4.550 0.003 0.000 0.348 351 Y C 0.669 176.635 175.900 0.110 0.000 0.990 351 Y CA -0.709 57.493 58.100 0.170 0.000 1.033 351 Y CB 1.599 40.114 38.460 0.091 0.000 1.259 351 Y HN -0.120 nan 8.280 nan 0.000 0.461 352 G N 0.430 109.360 108.800 0.216 0.000 2.450 352 G HA2 0.419 4.381 3.960 0.005 0.000 0.273 352 G HA3 0.419 4.381 3.960 0.005 0.000 0.273 352 G C -2.422 172.505 174.900 0.045 0.000 1.221 352 G CA -0.886 44.238 45.100 0.039 0.000 0.900 352 G HN 0.420 nan 8.290 nan 0.000 0.483 353 Y N -0.908 119.698 120.300 0.509 0.000 2.485 353 Y HA 0.655 5.208 4.550 0.006 0.000 0.345 353 Y C 0.965 177.073 175.900 0.347 0.000 0.998 353 Y CA -0.515 57.874 58.100 0.482 0.000 1.059 353 Y CB 2.383 41.031 38.460 0.312 0.000 1.234 353 Y HN 0.798 nan 8.280 nan 0.000 0.461 354 H N 0.982 120.199 119.070 0.244 0.000 2.283 354 H HA 0.072 4.630 4.556 0.004 0.000 0.323 354 H C -0.272 174.999 175.328 -0.096 0.000 1.088 354 H CA 1.976 57.848 56.048 -0.294 0.000 1.511 354 H CB 0.157 29.542 29.762 -0.628 0.000 1.473 354 H HN 0.729 nan 8.280 nan 0.000 0.564 355 H N -0.755 118.332 119.070 0.028 0.000 4.445 355 H HA -0.157 4.402 4.556 0.004 0.000 0.289 355 H C -1.588 173.660 175.328 -0.133 0.000 0.656 355 H CA 0.509 56.547 56.048 -0.018 0.000 0.800 355 H CB -1.526 28.212 29.762 -0.040 0.000 1.122 355 H HN 0.411 nan 8.280 nan 0.000 0.319 356 S N 4.354 120.053 115.700 -0.003 0.000 2.756 356 S HA 0.445 4.918 4.470 0.005 0.000 0.303 356 S C -0.813 173.812 174.600 0.042 0.000 1.135 356 S CA -0.658 57.504 58.200 -0.062 0.000 1.066 356 S CB 1.235 64.447 63.200 0.018 0.000 1.008 356 S HN 0.688 nan 8.310 nan 0.000 0.482 357 N N 1.635 120.353 118.700 0.030 0.000 2.531 357 N HA 0.405 5.147 4.740 0.005 0.000 0.290 357 N C -0.187 175.327 175.510 0.007 0.000 1.257 357 N CA -0.676 52.398 53.050 0.040 0.000 0.863 357 N CB 1.349 39.883 38.487 0.078 0.000 1.320 357 N HN 0.740 nan 8.380 nan 0.000 0.538 358 D N -0.676 119.723 120.400 -0.001 0.000 2.325 358 D HA 0.007 4.650 4.640 0.005 0.000 0.234 358 D C -0.054 176.244 176.300 -0.004 0.000 1.122 358 D CA 0.643 54.641 54.000 -0.003 0.000 0.850 358 D CB -0.069 40.729 40.800 -0.004 0.000 0.921 358 D HN 0.456 nan 8.370 nan 0.000 0.513 359 Q N 0.037 119.838 119.800 0.001 0.000 2.135 359 Q HA 0.451 4.794 4.340 0.005 0.000 0.222 359 Q C 0.214 176.220 176.000 0.010 0.000 0.808 359 Q CA -0.112 55.693 55.803 0.003 0.000 1.049 359 Q CB 1.519 30.258 28.738 0.001 0.000 1.168 359 Q HN 0.345 nan 8.270 nan 0.000 0.483 360 G N 0.437 109.235 108.800 -0.004 0.000 2.497 360 G HA2 -0.122 3.841 3.960 0.005 0.000 0.686 360 G HA3 -0.122 3.841 3.960 0.005 0.000 0.686 360 G C -0.712 174.122 174.900 -0.110 0.000 1.288 360 G CA -0.863 44.215 45.100 -0.037 0.000 0.899 360 G HN 0.061 nan 8.290 nan 0.000 0.608 361 S N -0.919 114.659 115.700 -0.203 0.000 2.713 361 S HA 0.978 5.450 4.470 0.005 0.000 0.283 361 S C 0.603 174.845 174.600 -0.596 0.000 1.161 361 S CA 0.165 58.097 58.200 -0.447 0.000 0.999 361 S CB 1.710 64.735 63.200 -0.291 0.000 1.039 361 S HN 2.186 nan 8.310 nan 0.000 0.548 362 G N -0.117 108.050 108.800 -1.055 0.000 2.519 362 G HA2 0.518 4.480 3.960 0.005 0.000 0.292 362 G HA3 0.518 4.480 3.960 0.005 0.000 0.292 362 G C -2.327 172.039 174.900 -0.889 0.000 1.507 362 G CA -0.711 43.955 45.100 -0.723 0.000 0.806 362 G HN 0.478 nan 8.290 nan 0.000 0.523 363 Y N -0.201 119.935 120.300 -0.273 0.000 2.487 363 Y HA 0.758 5.310 4.550 0.004 0.000 0.337 363 Y C 0.555 176.492 175.900 0.063 0.000 1.076 363 Y CA -0.056 57.977 58.100 -0.111 0.000 1.115 363 Y CB 2.682 41.112 38.460 -0.050 0.000 1.235 363 Y HN 0.938 nan 8.280 nan 0.000 0.468 364 A N 1.334 124.367 122.820 0.355 0.000 2.491 364 A HA 0.741 5.064 4.320 0.005 0.000 0.293 364 A C -1.196 176.611 177.584 0.371 0.000 1.047 364 A CA -0.547 51.677 52.037 0.313 0.000 0.735 364 A CB 0.378 19.537 19.000 0.265 0.000 1.281 364 A HN 0.911 nan 8.150 nan 0.000 0.398 365 A N 1.582 124.561 122.820 0.265 0.000 2.445 365 A HA 0.475 4.798 4.320 0.005 0.000 0.242 365 A C 0.194 177.931 177.584 0.256 0.000 1.075 365 A CA 0.010 52.184 52.037 0.228 0.000 0.777 365 A CB 0.147 19.214 19.000 0.112 0.000 1.013 365 A HN 0.772 nan 8.150 nan 0.000 0.493 366 D N 1.983 122.530 120.400 0.245 0.000 2.374 366 D HA 0.080 4.723 4.640 0.005 0.000 0.240 366 D C 0.838 177.245 176.300 0.178 0.000 1.229 366 D CA 0.010 54.176 54.000 0.275 0.000 0.895 366 D CB 0.448 41.385 40.800 0.228 0.000 1.046 366 D HN 0.538 nan 8.370 nan 0.000 0.498 367 K N 2.641 123.121 120.400 0.134 0.000 2.057 367 K HA -0.185 4.138 4.320 0.005 0.000 0.207 367 K C 1.652 178.294 176.600 0.070 0.000 1.049 367 K CA 0.932 57.256 56.287 0.061 0.000 0.931 367 K CB 0.190 32.710 32.500 0.034 0.000 0.714 367 K HN 0.514 nan 8.250 nan 0.000 0.440 368 E N 0.771 121.032 120.200 0.102 0.000 2.051 368 E HA -0.177 4.176 4.350 0.005 0.000 0.192 368 E C 1.949 178.632 176.600 0.139 0.000 0.991 368 E CA 1.785 58.247 56.400 0.104 0.000 0.799 368 E CB 0.048 29.810 29.700 0.103 0.000 0.748 368 E HN 0.262 nan 8.360 nan 0.000 0.449 369 S N -1.013 114.796 115.700 0.182 0.000 2.428 369 S HA -0.074 4.399 4.470 0.005 0.000 0.230 369 S C 1.980 176.787 174.600 0.345 0.000 1.014 369 S CA 1.305 59.657 58.200 0.253 0.000 0.957 369 S CB -0.262 63.096 63.200 0.265 0.000 0.784 369 S HN 0.182 nan 8.310 nan 0.000 0.499 370 T N 1.555 116.238 114.554 0.215 0.000 2.857 370 T HA -0.003 4.350 4.350 0.005 0.000 0.266 370 T C 1.884 176.629 174.700 0.074 0.000 1.048 370 T CA 1.519 63.661 62.100 0.070 0.000 1.139 370 T CB -0.333 68.459 68.868 -0.127 0.000 0.874 370 T HN 0.467 nan 8.240 nan 0.000 0.455 371 Q N 1.392 121.233 119.800 0.070 0.000 2.123 371 Q HA 0.081 4.424 4.340 0.005 0.000 0.199 371 Q C 2.145 178.268 176.000 0.206 0.000 0.966 371 Q CA 1.511 57.357 55.803 0.072 0.000 0.845 371 Q CB -0.137 28.615 28.738 0.024 0.000 0.907 371 Q HN 0.387 nan 8.270 nan 0.000 0.439 372 K N -0.627 119.905 120.400 0.220 0.000 2.002 372 K HA -0.134 4.189 4.320 0.005 0.000 0.209 372 K C 1.927 178.751 176.600 0.374 0.000 1.048 372 K CA 1.302 57.740 56.287 0.253 0.000 0.930 372 K CB -0.364 32.269 32.500 0.222 0.000 0.714 372 K HN 0.253 nan 8.250 nan 0.000 0.438 373 A N 0.890 123.996 122.820 0.478 0.000 1.873 373 A HA -0.235 4.088 4.320 0.005 0.000 0.218 373 A C 2.061 180.097 177.584 0.753 0.000 1.193 373 A CA 1.813 54.267 52.037 0.695 0.000 0.629 373 A CB -1.080 18.407 19.000 0.812 0.000 0.826 373 A HN 0.514 nan 8.150 nan 0.000 0.447 374 F N 1.230 121.456 119.950 0.461 0.000 2.091 374 F HA -0.266 4.266 4.527 0.008 0.000 0.299 374 F C 1.841 177.744 175.800 0.172 0.000 1.103 374 F CA 2.375 60.490 58.000 0.192 0.000 1.228 374 F CB -0.202 38.678 39.000 -0.200 0.000 0.984 374 F HN 0.280 nan 8.300 nan 0.000 0.477 375 D N -0.108 120.472 120.400 0.299 0.000 2.117 375 D HA -0.112 4.531 4.640 0.005 0.000 0.197 375 D C 2.500 178.839 176.300 0.064 0.000 0.987 375 D CA 1.401 55.494 54.000 0.156 0.000 0.829 375 D CB -1.164 39.739 40.800 0.172 0.000 0.961 375 D HN 0.439 nan 8.370 nan 0.000 0.460 376 G N 1.151 110.030 108.800 0.132 0.000 2.446 376 G HA2 -0.217 3.745 3.960 0.005 0.000 0.217 376 G HA3 -0.217 3.745 3.960 0.005 0.000 0.217 376 G C 1.517 176.364 174.900 -0.087 0.000 1.168 376 G CA 0.401 45.505 45.100 0.006 0.000 0.771 376 G HN 0.160 nan 8.290 nan 0.000 0.551 377 I N 1.335 121.908 120.570 0.005 0.000 2.353 377 I HA -0.065 4.108 4.170 0.005 0.000 0.248 377 I C 2.906 178.954 176.117 -0.115 0.000 1.119 377 I CA 1.183 62.458 61.300 -0.041 0.000 1.417 377 I CB -1.535 36.532 38.000 0.113 0.000 1.078 377 I HN 0.092 nan 8.210 nan 0.000 0.421 378 T N 1.551 115.979 114.554 -0.211 0.000 2.708 378 T HA -0.151 4.202 4.350 0.005 0.000 0.266 378 T C 1.773 176.405 174.700 -0.113 0.000 1.037 378 T CA 1.422 63.392 62.100 -0.217 0.000 1.146 378 T CB -0.262 68.436 68.868 -0.283 0.000 0.865 378 T HN 0.277 nan 8.240 nan 0.000 0.435 379 N N 0.969 119.617 118.700 -0.088 0.000 2.137 379 N HA -0.116 4.626 4.740 0.005 0.000 0.190 379 N C 1.837 177.304 175.510 -0.073 0.000 1.017 379 N CA 1.074 54.084 53.050 -0.066 0.000 0.859 379 N CB -0.222 38.232 38.487 -0.055 0.000 1.002 379 N HN 0.498 nan 8.380 nan 0.000 0.428 380 K N 1.055 121.398 120.400 -0.094 0.000 2.062 380 K HA -0.031 4.292 4.320 0.005 0.000 0.205 380 K C 1.888 178.455 176.600 -0.056 0.000 1.051 380 K CA 0.774 57.009 56.287 -0.087 0.000 0.941 380 K CB 0.044 32.474 32.500 -0.116 0.000 0.719 380 K HN -0.134 nan 8.250 nan 0.000 0.440 381 V N 2.447 122.328 119.914 -0.054 0.000 2.261 381 V HA -0.274 3.848 4.120 0.005 0.000 0.246 381 V C 1.993 178.065 176.094 -0.037 0.000 1.047 381 V CA 2.049 64.328 62.300 -0.036 0.000 1.015 381 V CB -0.784 31.017 31.823 -0.035 0.000 0.642 381 V HN 0.421 nan 8.190 nan 0.000 0.446 382 N N 0.439 119.113 118.700 -0.044 0.000 2.132 382 N HA -0.167 4.576 4.740 0.005 0.000 0.191 382 N C 2.056 177.544 175.510 -0.036 0.000 1.015 382 N CA 1.909 54.936 53.050 -0.039 0.000 0.864 382 N CB -0.489 37.977 38.487 -0.036 0.000 1.006 382 N HN 0.476 nan 8.380 nan 0.000 0.430 383 S N 0.258 115.938 115.700 -0.033 0.000 2.343 383 S HA -0.060 4.413 4.470 0.005 0.000 0.219 383 S C 2.274 176.863 174.600 -0.018 0.000 1.033 383 S CA 0.981 59.166 58.200 -0.024 0.000 1.014 383 S CB -0.505 62.680 63.200 -0.025 0.000 0.915 383 S HN 0.094 nan 8.310 nan 0.000 0.435 384 V N 2.031 121.937 119.914 -0.012 0.000 2.380 384 V HA -0.208 3.915 4.120 0.005 0.000 0.251 384 V C 2.018 178.082 176.094 -0.049 0.000 1.063 384 V CA 1.708 64.009 62.300 0.002 0.000 1.055 384 V CB -0.691 31.146 31.823 0.024 0.000 0.657 384 V HN 0.433 nan 8.190 nan 0.000 0.455 385 I N 0.119 120.651 120.570 -0.063 0.000 2.339 385 I HA -0.131 4.042 4.170 0.005 0.000 0.245 385 I C 2.542 178.597 176.117 -0.102 0.000 1.096 385 I CA 1.496 62.733 61.300 -0.104 0.000 1.408 385 I CB -0.333 37.619 38.000 -0.079 0.000 1.092 385 I HN 0.461 nan 8.210 nan 0.000 0.423 386 E N 0.828 120.989 120.200 -0.065 0.000 2.442 386 E HA -0.080 4.273 4.350 0.005 0.000 0.195 386 E C 1.424 177.998 176.600 -0.045 0.000 1.030 386 E CA 0.270 56.637 56.400 -0.055 0.000 0.869 386 E CB 0.070 29.748 29.700 -0.038 0.000 0.857 386 E HN 0.241 nan 8.360 nan 0.000 0.505 387 K N 0.528 120.906 120.400 -0.036 0.000 2.486 387 K HA 0.071 4.394 4.320 0.005 0.000 0.194 387 K C 0.696 177.285 176.600 -0.019 0.000 1.033 387 K CA 0.058 56.337 56.287 -0.013 0.000 1.004 387 K CB -0.204 32.303 32.500 0.011 0.000 0.798 387 K HN 0.239 nan 8.250 nan 0.000 0.495 388 M N 2.270 121.826 119.600 -0.073 0.000 2.251 388 M HA 0.030 4.513 4.480 0.005 0.000 0.346 388 M C -0.479 175.764 176.300 -0.095 0.000 1.499 388 M CA -0.598 54.629 55.300 -0.121 0.000 1.128 388 M CB -0.009 32.431 32.600 -0.267 0.000 1.809 388 M HN -0.130 nan 8.290 nan 0.000 0.464 389 N N 2.823 121.489 118.700 -0.057 0.000 2.419 389 N HA 0.299 5.041 4.740 0.005 0.000 0.264 389 N C -1.403 174.066 175.510 -0.068 0.000 1.031 389 N CA -0.021 53.007 53.050 -0.038 0.000 0.951 389 N CB 0.838 39.330 38.487 0.008 0.000 1.101 389 N HN 0.694 nan 8.380 nan 0.000 0.488 390 T N 2.907 117.424 114.554 -0.063 0.000 2.791 390 T HA 0.320 4.673 4.350 0.005 0.000 0.288 390 T C -0.733 173.954 174.700 -0.022 0.000 0.999 390 T CA -0.671 61.388 62.100 -0.068 0.000 0.952 390 T CB 0.246 69.063 68.868 -0.086 0.000 0.938 390 T HN 0.641 nan 8.240 nan 0.000 0.444 391 Q N 3.784 123.581 119.800 -0.006 0.000 2.333 391 Q HA 0.550 4.893 4.340 0.005 0.000 0.266 391 Q C -0.853 175.191 176.000 0.073 0.000 1.053 391 Q CA -1.093 54.740 55.803 0.049 0.000 0.890 391 Q CB 1.446 30.220 28.738 0.060 0.000 1.337 391 Q HN 0.629 nan 8.270 nan 0.000 0.474 392 F N 0.404 120.341 119.950 -0.022 0.000 2.438 392 F HA 0.467 4.997 4.527 0.005 0.000 0.356 392 F C -0.046 175.745 175.800 -0.014 0.000 1.099 392 F CA 0.576 58.562 58.000 -0.023 0.000 1.185 392 F CB 0.454 39.443 39.000 -0.018 0.000 1.115 392 F HN 0.830 nan 8.300 nan 0.000 0.526 393 E N 3.198 123.203 120.200 -0.324 0.000 2.445 393 E HA 0.756 5.109 4.350 0.005 0.000 0.273 393 E C -0.744 175.669 176.600 -0.312 0.000 0.961 393 E CA -0.233 56.083 56.400 -0.141 0.000 0.807 393 E CB 1.249 30.916 29.700 -0.055 0.000 1.362 393 E HN 0.801 nan 8.360 nan 0.000 0.453 394 A N -1.138 121.628 122.820 -0.090 0.000 1.993 394 A HA 0.537 4.859 4.320 0.005 0.000 0.202 394 A C 1.667 179.206 177.584 -0.074 0.000 1.461 394 A CA 2.146 54.129 52.037 -0.089 0.000 0.824 394 A CB -0.174 18.845 19.000 0.031 0.000 1.024 394 A HN 1.667 nan 8.150 nan 0.000 0.507 395 V N -1.388 118.518 119.914 -0.012 0.000 0.568 395 V HA -0.263 3.860 4.120 0.005 0.000 0.092 395 V C 1.452 177.557 176.094 0.018 0.000 1.963 395 V CA 1.329 63.634 62.300 0.007 0.000 3.453 395 V CB -2.198 29.610 31.823 -0.026 0.000 0.745 395 V HN 1.278 nan 8.190 nan 0.000 0.773 396 G N 2.185 110.975 108.800 -0.017 0.000 2.380 396 G HA2 0.438 4.401 3.960 0.005 0.000 0.242 396 G HA3 0.438 4.401 3.960 0.005 0.000 0.242 396 G C -0.491 174.398 174.900 -0.019 0.000 1.298 396 G CA 0.559 45.651 45.100 -0.014 0.000 0.878 396 G HN 0.705 nan 8.290 nan 0.000 0.542 397 K N 1.110 121.494 120.400 -0.027 0.000 2.512 397 K HA 0.314 4.637 4.320 0.005 0.000 0.263 397 K C -0.951 175.491 176.600 -0.263 0.000 0.966 397 K CA -0.868 55.333 56.287 -0.143 0.000 0.851 397 K CB 2.555 34.976 32.500 -0.132 0.000 1.395 397 K HN 0.531 nan 8.250 nan 0.000 0.440 398 E N 2.153 122.077 120.200 -0.460 0.000 2.151 398 E HA 0.405 4.757 4.350 0.005 0.000 0.275 398 E C -0.960 175.192 176.600 -0.747 0.000 0.936 398 E CA -0.502 55.649 56.400 -0.416 0.000 0.777 398 E CB 1.109 30.651 29.700 -0.263 0.000 1.108 398 E HN 0.285 nan 8.360 nan 0.000 0.401 399 F N 0.569 120.528 119.950 0.014 0.000 2.556 399 F HA 0.193 4.723 4.527 0.004 0.000 0.314 399 F C 0.980 176.805 175.800 0.040 0.000 1.106 399 F CA -0.987 57.028 58.000 0.026 0.000 0.911 399 F CB 1.785 40.800 39.000 0.024 0.000 1.190 399 F HN 0.352 nan 8.300 nan 0.000 0.448 400 S N 1.227 117.065 115.700 0.231 0.000 2.587 400 S HA 0.060 4.533 4.470 0.005 0.000 0.260 400 S C 0.920 175.611 174.600 0.153 0.000 1.353 400 S CA -0.483 57.821 58.200 0.173 0.000 0.995 400 S CB 0.497 63.793 63.200 0.159 0.000 0.912 400 S HN 0.646 nan 8.310 nan 0.000 0.568 401 N N 0.365 119.134 118.700 0.115 0.000 2.381 401 N HA 0.034 4.777 4.740 0.005 0.000 0.182 401 N C 0.920 176.471 175.510 0.068 0.000 1.025 401 N CA 0.771 53.871 53.050 0.084 0.000 0.888 401 N CB -0.628 37.901 38.487 0.070 0.000 0.965 401 N HN 0.589 nan 8.380 nan 0.000 0.438 402 L N 0.495 121.764 121.223 0.077 0.000 2.728 402 L HA 0.177 4.520 4.340 0.005 0.000 0.235 402 L C 0.114 177.019 176.870 0.058 0.000 1.197 402 L CA 0.240 55.116 54.840 0.059 0.000 0.992 402 L CB 0.145 42.239 42.059 0.059 0.000 1.263 402 L HN -0.051 nan 8.230 nan 0.000 0.484 403 E N -0.455 119.786 120.200 0.067 0.000 3.306 403 E HA 0.151 4.503 4.350 0.005 0.000 0.197 403 E C 1.001 177.569 176.600 -0.055 0.000 0.980 403 E CA -0.183 56.245 56.400 0.046 0.000 1.259 403 E CB 0.636 30.437 29.700 0.167 0.000 1.112 403 E HN 0.262 nan 8.360 nan 0.000 0.458 404 R N 0.276 120.749 120.500 -0.045 0.000 2.115 404 R HA 0.028 4.371 4.340 0.005 0.000 0.226 404 R C 1.885 178.105 176.300 -0.134 0.000 1.100 404 R CA 0.774 56.826 56.100 -0.080 0.000 0.980 404 R CB 0.118 30.399 30.300 -0.032 0.000 0.875 404 R HN 0.089 nan 8.270 nan 0.000 0.445 405 R N 0.415 120.850 120.500 -0.108 0.000 2.075 405 R HA -0.110 4.233 4.340 0.005 0.000 0.232 405 R C 2.228 178.421 176.300 -0.179 0.000 1.126 405 R CA 0.977 57.010 56.100 -0.111 0.000 0.963 405 R CB -0.441 29.818 30.300 -0.068 0.000 0.858 405 R HN 0.063 nan 8.270 nan 0.000 0.435 406 L N 1.671 122.755 121.223 -0.232 0.000 2.012 406 L HA -0.198 4.145 4.340 0.005 0.000 0.210 406 L C 2.205 178.650 176.870 -0.708 0.000 1.073 406 L CA 1.925 56.554 54.840 -0.352 0.000 0.748 406 L CB -0.590 41.311 42.059 -0.264 0.000 0.891 406 L HN 0.202 nan 8.230 nan 0.000 0.431 407 E N -1.046 118.570 120.200 -0.974 0.000 2.153 407 E HA -0.270 4.083 4.350 0.005 0.000 0.194 407 E C 2.056 178.434 176.600 -0.371 0.000 0.988 407 E CA 1.289 57.111 56.400 -0.964 0.000 0.811 407 E CB -0.316 29.051 29.700 -0.554 0.000 0.746 407 E HN 0.669 nan 8.360 nan 0.000 0.466 408 N N 0.338 118.885 118.700 -0.254 0.000 2.244 408 N HA -0.139 4.603 4.740 0.005 0.000 0.183 408 N C 2.121 177.563 175.510 -0.114 0.000 1.016 408 N CA 0.539 53.507 53.050 -0.136 0.000 0.866 408 N CB -0.016 38.410 38.487 -0.103 0.000 0.980 408 N HN 0.293 nan 8.380 nan 0.000 0.430 409 L N 1.074 122.212 121.223 -0.141 0.000 2.017 409 L HA -0.203 4.140 4.340 0.005 0.000 0.208 409 L C 2.203 179.043 176.870 -0.051 0.000 1.073 409 L CA 1.476 56.262 54.840 -0.089 0.000 0.745 409 L CB -0.596 41.412 42.059 -0.086 0.000 0.894 409 L HN 0.232 nan 8.230 nan 0.000 0.432 410 N N 0.278 118.942 118.700 -0.060 0.000 2.036 410 N HA -0.317 4.426 4.740 0.005 0.000 0.195 410 N C 1.928 177.470 175.510 0.053 0.000 1.037 410 N CA 2.062 55.142 53.050 0.051 0.000 0.855 410 N CB -0.165 38.415 38.487 0.154 0.000 1.033 410 N HN 0.172 nan 8.380 nan 0.000 0.423 411 K N 0.348 120.758 120.400 0.016 0.000 2.044 411 K HA -0.260 4.063 4.320 0.005 0.000 0.210 411 K C 1.924 178.530 176.600 0.010 0.000 1.049 411 K CA 1.588 57.888 56.287 0.022 0.000 0.927 411 K CB -0.221 32.279 32.500 -0.001 0.000 0.713 411 K HN 0.034 nan 8.250 nan 0.000 0.443 412 K N 1.212 121.600 120.400 -0.020 0.000 2.063 412 K HA -0.123 4.200 4.320 0.005 0.000 0.208 412 K C 2.050 178.620 176.600 -0.050 0.000 1.048 412 K CA 1.686 57.950 56.287 -0.038 0.000 0.928 412 K CB -0.355 32.112 32.500 -0.055 0.000 0.713 412 K HN 0.239 nan 8.250 nan 0.000 0.442 413 M N 0.077 119.657 119.600 -0.032 0.000 2.067 413 M HA -0.190 4.293 4.480 0.005 0.000 0.260 413 M C 1.837 178.161 176.300 0.041 0.000 1.069 413 M CA 2.071 57.343 55.300 -0.046 0.000 1.117 413 M CB -0.232 32.397 32.600 0.048 0.000 1.334 413 M HN 0.150 nan 8.290 nan 0.000 0.407 414 E N 0.746 121.026 120.200 0.133 0.000 2.077 414 E HA -0.204 4.149 4.350 0.005 0.000 0.193 414 E C 1.451 178.159 176.600 0.179 0.000 0.989 414 E CA 1.700 58.226 56.400 0.210 0.000 0.800 414 E CB -0.202 29.595 29.700 0.163 0.000 0.746 414 E HN 0.475 nan 8.360 nan 0.000 0.452 415 D N -1.006 119.450 120.400 0.092 0.000 2.144 415 D HA -0.100 4.543 4.640 0.005 0.000 0.199 415 D C 1.801 178.122 176.300 0.035 0.000 0.984 415 D CA 1.395 55.436 54.000 0.067 0.000 0.834 415 D CB -0.644 40.170 40.800 0.022 0.000 0.955 415 D HN 0.345 nan 8.370 nan 0.000 0.465 416 G N -0.324 108.445 108.800 -0.051 0.000 2.404 416 G HA2 -0.223 3.740 3.960 0.005 0.000 0.215 416 G HA3 -0.223 3.740 3.960 0.005 0.000 0.215 416 G C 1.569 176.388 174.900 -0.135 0.000 1.174 416 G CA 0.107 45.108 45.100 -0.166 0.000 0.780 416 G HN 0.257 nan 8.290 nan 0.000 0.537 417 F N 0.018 119.997 119.950 0.050 0.000 2.171 417 F HA -0.018 4.509 4.527 0.000 0.000 0.300 417 F C 2.466 178.366 175.800 0.167 0.000 1.090 417 F CA 0.414 58.469 58.000 0.092 0.000 1.293 417 F CB -0.163 38.955 39.000 0.196 0.000 1.013 417 F HN 0.125 nan 8.300 nan 0.000 0.486 418 L N 0.549 121.967 121.223 0.325 0.000 1.989 418 L HA -0.266 4.077 4.340 0.005 0.000 0.211 418 L C 1.854 178.820 176.870 0.160 0.000 1.071 418 L CA 1.996 56.988 54.840 0.254 0.000 0.749 418 L CB -0.767 41.410 42.059 0.198 0.000 0.890 418 L HN -0.027 nan 8.230 nan 0.000 0.431 419 D N -1.030 119.421 120.400 0.084 0.000 2.178 419 D HA -0.142 4.501 4.640 0.005 0.000 0.201 419 D C 2.314 178.629 176.300 0.026 0.000 0.980 419 D CA 1.456 55.476 54.000 0.033 0.000 0.842 419 D CB -0.256 40.528 40.800 -0.026 0.000 0.948 419 D HN 0.301 nan 8.370 nan 0.000 0.472 420 V N -0.102 119.808 119.914 -0.007 0.000 2.244 420 V HA -0.208 3.914 4.120 0.005 0.000 0.244 420 V C 2.175 178.223 176.094 -0.075 0.000 1.042 420 V CA 1.444 63.683 62.300 -0.100 0.000 1.006 420 V CB -0.773 30.925 31.823 -0.208 0.000 0.641 420 V HN 0.248 nan 8.190 nan 0.000 0.446 421 W N 0.507 121.863 121.300 0.094 0.000 2.355 421 W HA -0.186 4.477 4.660 0.006 0.000 0.309 421 W C 2.740 179.170 176.519 -0.148 0.000 1.206 421 W CA 1.748 59.103 57.345 0.016 0.000 1.284 421 W CB -1.081 28.416 29.460 0.062 0.000 1.145 421 W HN 0.149 nan 8.180 nan 0.000 0.502 422 T N -0.180 114.431 114.554 0.094 0.000 2.597 422 T HA -0.379 3.974 4.350 0.005 0.000 0.267 422 T C 1.347 176.026 174.700 -0.035 0.000 1.053 422 T CA 1.921 63.991 62.100 -0.050 0.000 1.165 422 T CB -1.123 67.729 68.868 -0.026 0.000 0.863 422 T HN 0.187 nan 8.240 nan 0.000 0.427 423 Y N 2.545 122.800 120.300 -0.074 0.000 2.128 423 Y HA -0.186 4.360 4.550 -0.007 0.000 0.284 423 Y C 2.368 178.223 175.900 -0.076 0.000 1.154 423 Y CA 1.448 59.504 58.100 -0.073 0.000 1.149 423 Y CB -0.381 38.039 38.460 -0.067 0.000 0.976 423 Y HN 0.122 nan 8.280 nan 0.000 0.505 424 N N 0.125 118.864 118.700 0.065 0.000 2.216 424 N HA -0.119 4.624 4.740 0.005 0.000 0.183 424 N C 1.946 177.418 175.510 -0.063 0.000 1.017 424 N CA 1.268 54.325 53.050 0.012 0.000 0.861 424 N CB -0.706 37.806 38.487 0.041 0.000 0.986 424 N HN 0.496 nan 8.380 nan 0.000 0.428 425 A N 1.904 124.628 122.820 -0.160 0.000 1.877 425 A HA -0.135 4.188 4.320 0.005 0.000 0.216 425 A C 2.070 179.505 177.584 -0.249 0.000 1.186 425 A CA 1.210 53.020 52.037 -0.378 0.000 0.620 425 A CB -0.372 17.999 19.000 -1.047 0.000 0.822 425 A HN 0.177 nan 8.150 nan 0.000 0.443 426 E N -0.337 119.715 120.200 -0.247 0.000 2.038 426 E HA -0.203 4.150 4.350 0.005 0.000 0.195 426 E C 1.996 178.478 176.600 -0.197 0.000 1.000 426 E CA 1.242 57.519 56.400 -0.206 0.000 0.803 426 E CB -0.530 29.039 29.700 -0.218 0.000 0.750 426 E HN 0.440 nan 8.360 nan 0.000 0.448 427 L N 0.747 121.806 121.223 -0.273 0.000 2.046 427 L HA -0.164 4.179 4.340 0.005 0.000 0.208 427 L C 2.539 179.336 176.870 -0.123 0.000 1.077 427 L CA 0.957 55.652 54.840 -0.241 0.000 0.747 427 L CB -0.893 40.949 42.059 -0.362 0.000 0.896 427 L HN 0.143 nan 8.230 nan 0.000 0.432 428 L N -1.309 119.866 121.223 -0.079 0.000 2.081 428 L HA -0.193 4.150 4.340 0.005 0.000 0.212 428 L C 2.338 179.201 176.870 -0.012 0.000 1.080 428 L CA 1.641 56.473 54.840 -0.014 0.000 0.754 428 L CB -0.491 41.599 42.059 0.051 0.000 0.893 428 L HN 0.041 nan 8.230 nan 0.000 0.433 429 V N -0.526 119.372 119.914 -0.026 0.000 2.323 429 V HA -0.257 3.866 4.120 0.005 0.000 0.244 429 V C 2.524 178.600 176.094 -0.030 0.000 1.041 429 V CA 1.806 64.096 62.300 -0.016 0.000 1.025 429 V CB -0.445 31.366 31.823 -0.020 0.000 0.656 429 V HN 0.434 nan 8.190 nan 0.000 0.451 430 L N -1.098 120.091 121.223 -0.056 0.000 2.131 430 L HA -0.229 4.114 4.340 0.005 0.000 0.210 430 L C 2.438 179.284 176.870 -0.040 0.000 1.092 430 L CA 1.734 56.542 54.840 -0.054 0.000 0.759 430 L CB -0.416 41.596 42.059 -0.078 0.000 0.903 430 L HN 0.361 nan 8.230 nan 0.000 0.435 431 M N -1.334 118.241 119.600 -0.041 0.000 2.248 431 M HA -0.099 4.384 4.480 0.005 0.000 0.265 431 M C 2.123 178.412 176.300 -0.019 0.000 1.079 431 M CA 1.131 56.413 55.300 -0.029 0.000 1.150 431 M CB -0.183 32.399 32.600 -0.029 0.000 1.366 431 M HN 0.031 nan 8.290 nan 0.000 0.433 432 E N 0.701 120.891 120.200 -0.017 0.000 2.150 432 E HA -0.115 4.238 4.350 0.005 0.000 0.193 432 E C 1.602 178.194 176.600 -0.012 0.000 0.985 432 E CA 0.961 57.351 56.400 -0.017 0.000 0.814 432 E CB -0.502 29.191 29.700 -0.012 0.000 0.752 432 E HN 0.452 nan 8.360 nan 0.000 0.466 433 N N 1.218 119.914 118.700 -0.006 0.000 2.120 433 N HA -0.186 4.557 4.740 0.005 0.000 0.188 433 N C 1.778 177.291 175.510 0.006 0.000 1.024 433 N CA 1.496 54.548 53.050 0.002 0.000 0.852 433 N CB -0.340 38.147 38.487 0.000 0.000 1.003 433 N HN 0.510 nan 8.380 nan 0.000 0.424 434 E N 1.248 121.449 120.200 0.000 0.000 2.051 434 E HA -0.155 4.197 4.350 0.005 0.000 0.192 434 E C 1.669 178.282 176.600 0.023 0.000 0.991 434 E CA 0.846 57.250 56.400 0.007 0.000 0.799 434 E CB -0.036 29.663 29.700 -0.002 0.000 0.748 434 E HN 0.123 nan 8.360 nan 0.000 0.449 435 R N 0.472 120.981 120.500 0.014 0.000 2.091 435 R HA -0.099 4.244 4.340 0.005 0.000 0.238 435 R C 2.472 178.792 176.300 0.033 0.000 1.136 435 R CA 1.878 57.991 56.100 0.022 0.000 0.959 435 R CB -1.235 29.057 30.300 -0.014 0.000 0.856 435 R HN 0.334 nan 8.270 nan 0.000 0.437 436 T N 2.599 117.157 114.554 0.006 0.000 2.622 436 T HA -0.087 4.265 4.350 0.005 0.000 0.266 436 T C 2.128 176.865 174.700 0.061 0.000 1.047 436 T CA 1.314 63.421 62.100 0.012 0.000 1.159 436 T CB -0.327 68.546 68.868 0.009 0.000 0.863 436 T HN 0.137 nan 8.240 nan 0.000 0.422 437 L N 1.175 122.438 121.223 0.068 0.000 2.021 437 L HA -0.197 4.146 4.340 0.005 0.000 0.215 437 L C 2.521 179.427 176.870 0.059 0.000 1.074 437 L CA 1.537 56.416 54.840 0.066 0.000 0.760 437 L CB -0.893 41.180 42.059 0.024 0.000 0.889 437 L HN 0.249 nan 8.230 nan 0.000 0.433 438 D N -0.338 120.118 120.400 0.092 0.000 2.182 438 D HA -0.211 4.431 4.640 0.005 0.000 0.201 438 D C 1.903 178.272 176.300 0.114 0.000 0.986 438 D CA 1.249 55.357 54.000 0.180 0.000 0.847 438 D CB -0.188 40.761 40.800 0.250 0.000 0.942 438 D HN 0.279 nan 8.370 nan 0.000 0.467 439 F N 1.898 121.777 119.950 -0.119 0.000 2.084 439 F HA -0.173 4.359 4.527 0.009 0.000 0.296 439 F C 2.411 178.028 175.800 -0.307 0.000 1.111 439 F CA 1.476 59.331 58.000 -0.242 0.000 1.224 439 F CB -0.456 38.383 39.000 -0.268 0.000 0.991 439 F HN -0.029 nan 8.300 nan 0.000 0.471 440 H N -0.122 118.752 119.070 -0.328 0.000 2.319 440 H HA -0.189 4.371 4.556 0.007 0.000 0.297 440 H C 2.023 177.046 175.328 -0.507 0.000 1.097 440 H CA 1.807 57.596 56.048 -0.431 0.000 1.285 440 H CB -0.852 28.752 29.762 -0.262 0.000 1.368 440 H HN 0.325 nan 8.280 nan 0.000 0.495 441 D N 0.248 120.498 120.400 -0.250 0.000 2.103 441 D HA -0.158 4.484 4.640 0.005 0.000 0.190 441 D C 2.459 178.478 176.300 -0.469 0.000 0.997 441 D CA 1.754 55.585 54.000 -0.282 0.000 0.833 441 D CB -0.312 40.462 40.800 -0.043 0.000 0.961 441 D HN 0.200 nan 8.370 nan 0.000 0.447 442 S N -0.294 114.912 115.700 -0.823 0.000 2.372 442 S HA -0.227 4.245 4.470 0.005 0.000 0.227 442 S C 1.798 175.973 174.600 -0.707 0.000 1.044 442 S CA 1.755 59.203 58.200 -1.252 0.000 1.050 442 S CB -0.390 61.847 63.200 -1.605 0.000 0.901 442 S HN 0.260 nan 8.310 nan 0.000 0.447 443 N N 0.975 119.234 118.700 -0.735 0.000 2.069 443 N HA -0.088 4.655 4.740 0.005 0.000 0.191 443 N C 1.844 176.955 175.510 -0.665 0.000 1.031 443 N CA 1.584 54.192 53.050 -0.737 0.000 0.852 443 N CB -1.096 36.775 38.487 -1.027 0.000 1.018 443 N HN 0.317 nan 8.380 nan 0.000 0.423 444 V N 1.561 121.047 119.914 -0.712 0.000 2.255 444 V HA -0.254 3.869 4.120 0.005 0.000 0.247 444 V C 2.458 178.443 176.094 -0.181 0.000 1.051 444 V CA 1.703 63.744 62.300 -0.433 0.000 1.018 444 V CB -0.524 31.068 31.823 -0.386 0.000 0.641 444 V HN 0.275 nan 8.190 nan 0.000 0.445 445 K N 1.091 121.385 120.400 -0.176 0.000 2.034 445 K HA -0.232 4.090 4.320 0.005 0.000 0.214 445 K C 1.871 178.525 176.600 0.090 0.000 1.051 445 K CA 2.228 58.533 56.287 0.030 0.000 0.931 445 K CB -0.569 31.955 32.500 0.040 0.000 0.715 445 K HN 0.473 nan 8.250 nan 0.000 0.446 446 N N 0.447 119.116 118.700 -0.052 0.000 2.104 446 N HA -0.179 4.563 4.740 0.005 0.000 0.190 446 N C 1.691 177.220 175.510 0.031 0.000 1.024 446 N CA 1.365 54.408 53.050 -0.012 0.000 0.853 446 N CB -0.460 37.979 38.487 -0.081 0.000 1.008 446 N HN 0.159 nan 8.380 nan 0.000 0.424 447 L N 0.289 121.506 121.223 -0.010 0.000 2.042 447 L HA -0.176 4.166 4.340 0.005 0.000 0.210 447 L C 2.212 179.163 176.870 0.136 0.000 1.076 447 L CA 1.460 56.323 54.840 0.039 0.000 0.749 447 L CB -0.810 41.230 42.059 -0.032 0.000 0.893 447 L HN 0.154 nan 8.230 nan 0.000 0.432 448 Y N 0.363 120.714 120.300 0.086 0.000 2.097 448 Y HA -0.299 4.254 4.550 0.005 0.000 0.282 448 Y C 2.305 178.333 175.900 0.212 0.000 1.152 448 Y CA 2.227 60.458 58.100 0.218 0.000 1.136 448 Y CB -0.316 38.319 38.460 0.292 0.000 0.975 448 Y HN 0.296 nan 8.280 nan 0.000 0.498 449 D N -0.011 120.537 120.400 0.247 0.000 2.178 449 D HA -0.161 4.482 4.640 0.005 0.000 0.202 449 D C 2.024 178.324 176.300 0.001 0.000 0.974 449 D CA 1.149 55.222 54.000 0.122 0.000 0.841 449 D CB -0.252 40.640 40.800 0.153 0.000 0.953 449 D HN 0.377 nan 8.370 nan 0.000 0.478 450 K N 0.499 120.908 120.400 0.015 0.000 2.097 450 K HA -0.093 4.230 4.320 0.005 0.000 0.206 450 K C 1.909 178.466 176.600 -0.073 0.000 1.049 450 K CA 0.688 56.972 56.287 -0.004 0.000 0.933 450 K CB 0.182 32.707 32.500 0.041 0.000 0.717 450 K HN -0.060 nan 8.250 nan 0.000 0.442 451 V N 0.679 120.517 119.914 -0.126 0.000 2.407 451 V HA -0.142 3.981 4.120 0.005 0.000 0.245 451 V C 2.385 178.133 176.094 -0.577 0.000 1.041 451 V CA 1.442 63.563 62.300 -0.297 0.000 1.040 451 V CB -0.474 31.207 31.823 -0.236 0.000 0.671 451 V HN 0.337 nan 8.190 nan 0.000 0.455 452 R N -0.252 119.912 120.500 -0.561 0.000 2.096 452 R HA -0.209 4.134 4.340 0.005 0.000 0.240 452 R C 2.328 178.452 176.300 -0.293 0.000 1.139 452 R CA 2.153 57.962 56.100 -0.486 0.000 0.952 452 R CB -0.283 29.934 30.300 -0.139 0.000 0.854 452 R HN 0.414 nan 8.270 nan 0.000 0.436 453 M N -0.093 119.399 119.600 -0.180 0.000 2.213 453 M HA -0.192 4.290 4.480 0.005 0.000 0.263 453 M C 2.268 178.490 176.300 -0.129 0.000 1.062 453 M CA 1.626 56.855 55.300 -0.118 0.000 1.105 453 M CB -0.070 32.489 32.600 -0.067 0.000 1.385 453 M HN 0.249 nan 8.290 nan 0.000 0.417 454 Q N 0.194 119.905 119.800 -0.148 0.000 2.020 454 Q HA -0.078 4.265 4.340 0.005 0.000 0.198 454 Q C 2.143 178.111 176.000 -0.053 0.000 0.974 454 Q CA 1.173 56.934 55.803 -0.070 0.000 0.829 454 Q CB -0.088 28.609 28.738 -0.068 0.000 0.894 454 Q HN 0.514 nan 8.270 nan 0.000 0.433 455 L N 0.058 121.098 121.223 -0.304 0.000 2.046 455 L HA -0.185 4.157 4.340 0.005 0.000 0.208 455 L C 1.256 178.118 176.870 -0.013 0.000 1.077 455 L CA 0.864 55.508 54.840 -0.328 0.000 0.747 455 L CB -0.458 41.170 42.059 -0.718 0.000 0.896 455 L HN 0.327 nan 8.230 nan 0.000 0.432 456 R N -0.437 120.015 120.500 -0.080 0.000 3.835 456 R HA -0.314 4.029 4.340 0.005 0.000 0.455 456 R C 1.180 177.539 176.300 0.098 0.000 0.241 456 R CA 1.674 57.778 56.100 0.007 0.000 1.439 456 R CB -1.359 28.930 30.300 -0.018 0.000 0.987 456 R HN 0.173 nan 8.270 nan 0.000 0.570 457 D N 0.600 121.122 120.400 0.205 0.000 2.265 457 D HA -0.055 4.588 4.640 0.005 0.000 0.208 457 D C 1.409 177.914 176.300 0.341 0.000 0.977 457 D CA 1.389 55.545 54.000 0.261 0.000 0.871 457 D CB -0.463 40.501 40.800 0.273 0.000 0.925 457 D HN 0.322 nan 8.370 nan 0.000 0.485 458 N N -0.685 118.206 118.700 0.318 0.000 2.494 458 N HA -0.024 4.718 4.740 0.005 0.000 0.182 458 N C 0.376 175.952 175.510 0.111 0.000 1.076 458 N CA -0.002 53.274 53.050 0.376 0.000 0.908 458 N CB 0.796 39.537 38.487 0.424 0.000 0.967 458 N HN 0.071 nan 8.380 nan 0.000 0.449 459 V N -1.989 117.789 119.914 -0.226 0.000 3.102 459 V HA 0.440 4.563 4.120 0.005 0.000 0.312 459 V C -0.717 175.005 176.094 -0.621 0.000 1.135 459 V CA -1.223 60.687 62.300 -0.650 0.000 1.022 459 V CB 2.128 33.591 31.823 -0.599 0.000 1.056 459 V HN -0.119 nan 8.190 nan 0.000 0.436 460 K N 1.485 121.511 120.400 -0.624 0.000 2.183 460 K HA 0.437 4.760 4.320 0.005 0.000 0.274 460 K C -0.359 176.202 176.600 -0.066 0.000 1.009 460 K CA -0.317 55.845 56.287 -0.208 0.000 0.888 460 K CB 1.511 33.958 32.500 -0.088 0.000 1.078 460 K HN 0.967 nan 8.250 nan 0.000 0.459 461 E N 5.774 125.974 120.200 0.001 0.000 2.001 461 E HA 0.087 4.440 4.350 0.005 0.000 0.279 461 E C 0.402 176.940 176.600 -0.102 0.000 1.045 461 E CA -0.245 56.112 56.400 -0.071 0.000 0.833 461 E CB 0.489 30.207 29.700 0.029 0.000 1.077 461 E HN 0.712 nan 8.360 nan 0.000 0.397 462 L N 3.257 124.393 121.223 -0.145 0.000 2.465 462 L HA 0.103 4.446 4.340 0.005 0.000 0.224 462 L C 1.565 178.400 176.870 -0.058 0.000 1.145 462 L CA 0.672 55.470 54.840 -0.071 0.000 0.834 462 L CB -0.226 41.804 42.059 -0.049 0.000 0.944 462 L HN 0.897 nan 8.230 nan 0.000 0.451 463 G N 1.051 109.797 108.800 -0.089 0.000 2.176 463 G HA2 -0.315 3.648 3.960 0.005 0.000 0.253 463 G HA3 -0.315 3.648 3.960 0.005 0.000 0.253 463 G C 0.562 175.477 174.900 0.026 0.000 0.979 463 G CA 0.556 45.611 45.100 -0.074 0.000 0.641 463 G HN 0.575 nan 8.290 nan 0.000 0.530 464 N N 0.163 118.890 118.700 0.044 0.000 2.203 464 N HA 0.420 5.163 4.740 0.005 0.000 0.207 464 N C 1.562 177.146 175.510 0.123 0.000 1.130 464 N CA 0.876 53.981 53.050 0.091 0.000 0.861 464 N CB 0.193 38.708 38.487 0.046 0.000 1.005 464 N HN 1.585 nan 8.380 nan 0.000 0.507 465 G N -0.653 108.256 108.800 0.181 0.000 2.213 465 G HA2 -0.242 3.721 3.960 0.005 0.000 0.226 465 G HA3 -0.242 3.721 3.960 0.005 0.000 0.226 465 G C -0.029 174.972 174.900 0.169 0.000 0.992 465 G CA 0.101 45.365 45.100 0.272 0.000 0.632 465 G HN 0.458 nan 8.290 nan 0.000 0.511 466 c N 0.319 118.909 118.600 -0.016 0.000 2.335 466 c HA 0.850 5.423 4.570 0.005 0.000 0.363 466 c C -0.086 173.765 174.090 -0.398 0.000 1.198 466 c CA -0.544 55.757 56.329 -0.046 0.000 2.279 466 c CB 0.391 42.927 42.510 0.044 0.000 2.334 466 c HN 0.294 nan 8.230 nan 0.000 0.559 467 F N 0.696 120.640 119.950 -0.009 0.000 2.507 467 F HA 0.382 4.912 4.527 0.004 0.000 0.328 467 F C 0.162 175.825 175.800 -0.229 0.000 1.136 467 F CA -0.411 57.474 58.000 -0.190 0.000 0.930 467 F CB 0.998 39.775 39.000 -0.373 0.000 1.166 467 F HN 0.561 nan 8.300 nan 0.000 0.436 468 E N 3.745 123.897 120.200 -0.079 0.000 2.130 468 E HA 0.330 4.683 4.350 0.005 0.000 0.284 468 E C -0.967 175.493 176.600 -0.233 0.000 1.018 468 E CA -0.555 55.803 56.400 -0.070 0.000 0.817 468 E CB 0.681 30.370 29.700 -0.018 0.000 1.078 468 E HN 0.390 nan 8.360 nan 0.000 0.396 469 F N 2.759 122.608 119.950 -0.169 0.000 2.506 469 F HA 0.027 4.557 4.527 0.005 0.000 0.351 469 F C 0.908 176.593 175.800 -0.191 0.000 1.136 469 F CA 0.371 58.200 58.000 -0.285 0.000 1.298 469 F CB 0.449 39.204 39.000 -0.408 0.000 1.145 469 F HN 0.647 nan 8.300 nan 0.000 0.593 470 Y N -0.759 119.656 120.300 0.191 0.000 2.490 470 Y HA -0.012 4.541 4.550 0.005 0.000 0.285 470 Y C 0.948 176.971 175.900 0.205 0.000 1.117 470 Y CA -0.189 58.021 58.100 0.183 0.000 1.262 470 Y CB 0.006 38.587 38.460 0.201 0.000 1.043 470 Y HN 0.630 nan 8.280 nan 0.000 0.553 471 H N -1.690 117.588 119.070 0.348 0.000 2.760 471 H HA 0.493 5.051 4.556 0.004 0.000 0.301 471 H C -0.692 174.707 175.328 0.118 0.000 1.498 471 H CA -1.328 54.842 56.048 0.202 0.000 1.525 471 H CB 0.547 30.410 29.762 0.167 0.000 1.771 471 H HN -0.294 nan 8.280 nan 0.000 0.827 472 K N -0.017 120.477 120.400 0.157 0.000 2.156 472 K HA 0.420 4.742 4.320 0.005 0.000 0.271 472 K C -1.451 175.132 176.600 -0.029 0.000 0.995 472 K CA -0.743 55.545 56.287 0.001 0.000 0.890 472 K CB 1.527 34.049 32.500 0.036 0.000 1.073 472 K HN 0.514 nan 8.250 nan 0.000 0.454 473 c N 4.542 122.982 118.600 -0.267 0.000 2.534 473 c HA 0.194 4.767 4.570 0.005 0.000 0.309 473 c C -0.530 173.427 174.090 -0.223 0.000 1.072 473 c CA -0.927 55.194 56.329 -0.347 0.000 1.441 473 c CB -0.983 40.911 42.510 -1.027 0.000 1.906 473 c HN 0.913 nan 8.230 nan 0.000 0.429 474 D N 2.284 122.614 120.400 -0.117 0.000 2.414 474 D HA 0.157 4.799 4.640 0.005 0.000 0.251 474 D C 0.879 177.111 176.300 -0.114 0.000 1.252 474 D CA -0.212 53.733 54.000 -0.091 0.000 0.999 474 D CB 0.648 41.415 40.800 -0.055 0.000 1.093 474 D HN 0.334 nan 8.370 nan 0.000 0.515 475 D N -0.738 119.601 120.400 -0.102 0.000 2.158 475 D HA -0.152 4.491 4.640 0.005 0.000 0.197 475 D C 1.592 177.819 176.300 -0.122 0.000 0.995 475 D CA 1.044 54.962 54.000 -0.138 0.000 0.846 475 D CB -0.024 40.716 40.800 -0.100 0.000 0.941 475 D HN 0.423 nan 8.370 nan 0.000 0.456 476 E N -0.202 119.950 120.200 -0.080 0.000 2.208 476 E HA -0.098 4.255 4.350 0.005 0.000 0.193 476 E C 2.153 178.724 176.600 -0.048 0.000 0.988 476 E CA 0.168 56.532 56.400 -0.060 0.000 0.828 476 E CB -0.380 29.294 29.700 -0.044 0.000 0.763 476 E HN 0.330 nan 8.360 nan 0.000 0.478 477 c N 0.558 119.128 118.600 -0.049 0.000 2.543 477 c HA -0.050 4.523 4.570 0.005 0.000 0.281 477 c C 2.584 176.678 174.090 0.006 0.000 1.276 477 c CA 0.277 56.609 56.329 0.005 0.000 1.700 477 c CB -0.789 41.720 42.510 -0.002 0.000 2.093 477 c HN 0.306 nan 8.230 nan 0.000 0.488 478 M N 1.845 121.378 119.600 -0.112 0.000 2.151 478 M HA -0.194 4.288 4.480 0.005 0.000 0.256 478 M C 1.780 177.988 176.300 -0.154 0.000 1.072 478 M CA 1.965 57.167 55.300 -0.163 0.000 1.090 478 M CB -2.019 30.386 32.600 -0.325 0.000 1.294 478 M HN 0.512 nan 8.290 nan 0.000 0.415 479 N N 0.763 119.373 118.700 -0.151 0.000 2.091 479 N HA -0.145 4.598 4.740 0.005 0.000 0.193 479 N C 1.767 177.239 175.510 -0.063 0.000 1.021 479 N CA 2.071 55.050 53.050 -0.119 0.000 0.862 479 N CB -0.631 37.803 38.487 -0.088 0.000 1.018 479 N HN 0.563 nan 8.380 nan 0.000 0.429 480 S N -0.213 115.487 115.700 -0.000 0.000 2.402 480 S HA -0.020 4.452 4.470 0.005 0.000 0.229 480 S C 2.164 176.824 174.600 0.100 0.000 1.021 480 S CA 0.786 59.025 58.200 0.065 0.000 0.974 480 S CB -0.581 62.684 63.200 0.108 0.000 0.800 480 S HN 0.056 nan 8.310 nan 0.000 0.484 481 V N 2.336 122.289 119.914 0.065 0.000 2.307 481 V HA -0.114 4.009 4.120 0.005 0.000 0.245 481 V C 2.614 178.642 176.094 -0.110 0.000 1.045 481 V CA 1.956 64.238 62.300 -0.031 0.000 1.024 481 V CB -0.630 31.136 31.823 -0.096 0.000 0.651 481 V HN 0.501 nan 8.190 nan 0.000 0.449 482 K N 0.002 120.261 120.400 -0.235 0.000 2.217 482 K HA -0.088 4.235 4.320 0.005 0.000 0.202 482 K C 1.920 178.482 176.600 -0.064 0.000 1.051 482 K CA 1.064 57.153 56.287 -0.331 0.000 0.952 482 K CB -0.220 31.950 32.500 -0.550 0.000 0.736 482 K HN 0.319 nan 8.250 nan 0.000 0.453 483 N N 0.011 118.689 118.700 -0.036 0.000 2.396 483 N HA -0.062 4.681 4.740 0.005 0.000 0.180 483 N C 1.073 176.605 175.510 0.037 0.000 1.028 483 N CA 1.211 54.268 53.050 0.012 0.000 0.893 483 N CB 0.444 38.936 38.487 0.008 0.000 0.967 483 N HN 0.399 nan 8.380 nan 0.000 0.440 484 G N -1.244 107.582 108.800 0.044 0.000 2.176 484 G HA2 -0.311 3.652 3.960 0.005 0.000 0.253 484 G HA3 -0.311 3.652 3.960 0.005 0.000 0.253 484 G C 1.049 175.989 174.900 0.066 0.000 0.979 484 G CA 1.066 46.199 45.100 0.055 0.000 0.641 484 G HN 0.393 nan 8.290 nan 0.000 0.530 485 T N -0.752 113.845 114.554 0.071 0.000 2.613 485 T HA 0.198 4.551 4.350 0.005 0.000 0.248 485 T C 1.003 175.778 174.700 0.126 0.000 1.107 485 T CA 0.966 63.108 62.100 0.071 0.000 1.238 485 T CB -0.357 68.539 68.868 0.046 0.000 0.899 485 T HN 1.227 nan 8.240 nan 0.000 0.400 486 Y N 2.777 123.084 120.300 0.011 0.000 2.997 486 Y HA -0.226 4.327 4.550 0.005 0.000 0.396 486 Y C -0.124 175.811 175.900 0.059 0.000 1.239 486 Y CA 1.092 59.214 58.100 0.038 0.000 1.433 486 Y CB -0.073 38.422 38.460 0.058 0.000 1.228 486 Y HN 0.632 nan 8.280 nan 0.000 0.494 487 D N 4.868 124.915 120.400 -0.588 0.000 2.234 487 D HA 0.107 4.750 4.640 0.005 0.000 0.164 487 D C -0.796 175.237 176.300 -0.444 0.000 1.026 487 D CA 0.306 54.137 54.000 -0.282 0.000 0.924 487 D CB -0.475 40.296 40.800 -0.048 0.000 3.628 487 D HN 0.777 nan 8.370 nan 0.000 0.486 488 Y N 2.251 122.230 120.300 -0.537 0.000 2.657 488 Y HA 0.045 4.598 4.550 0.005 0.000 0.428 488 Y C -2.583 173.188 175.900 -0.216 0.000 1.424 488 Y CA 0.627 58.504 58.100 -0.371 0.000 1.678 488 Y CB -1.074 37.293 38.460 -0.155 0.000 1.156 488 Y HN 0.312 nan 8.280 nan 0.000 0.487 489 P HA 0.252 nan 4.420 nan 0.000 0.257 489 P C -1.360 175.830 177.300 -0.183 0.000 1.269 489 P CA 1.603 64.628 63.100 -0.125 0.000 1.122 489 P CB -0.308 31.407 31.700 0.025 0.000 1.285 490 K N 2.353 122.623 120.400 -0.216 0.000 1.953 490 K HA 0.090 4.413 4.320 0.005 0.000 0.410 490 K C -0.874 175.600 176.600 -0.211 0.000 1.847 490 K CA -0.606 55.584 56.287 -0.162 0.000 1.129 490 K CB -1.619 30.734 32.500 -0.245 0.000 1.419 490 K HN 0.262 nan 8.250 nan 0.000 0.436 491 Y N 1.681 121.851 120.300 -0.216 0.000 4.124 491 Y HA -0.241 4.312 4.550 0.005 0.000 0.248 491 Y C -0.393 175.462 175.900 -0.075 0.000 1.448 491 Y CA 0.541 58.547 58.100 -0.157 0.000 2.089 491 Y CB -0.546 37.745 38.460 -0.281 0.000 1.648 491 Y HN 0.905 nan 8.280 nan 0.000 0.708 492 E N 0.900 121.074 120.200 -0.043 0.000 1.626 492 E HA -0.086 4.267 4.350 0.005 0.000 0.273 492 E C -0.459 176.256 176.600 0.192 0.000 1.490 492 E CA 1.740 58.178 56.400 0.063 0.000 0.961 492 E CB -0.536 29.192 29.700 0.047 0.000 0.824 492 E HN 0.711 nan 8.360 nan 0.000 0.316 493 E N 2.953 123.301 120.200 0.247 0.000 2.451 493 E HA 0.436 4.789 4.350 0.005 0.000 0.295 493 E C 0.149 176.784 176.600 0.058 0.000 0.966 493 E CA 0.151 56.620 56.400 0.115 0.000 0.808 493 E CB 0.952 30.703 29.700 0.083 0.000 1.242 493 E HN 0.449 nan 8.360 nan 0.000 0.412 494 E N 0.003 120.200 120.200 -0.006 0.000 3.092 494 E HA -0.159 4.194 4.350 0.005 0.000 0.398 494 E C 0.794 177.365 176.600 -0.048 0.000 1.486 494 E CA 2.038 58.430 56.400 -0.013 0.000 1.183 494 E CB -1.571 28.110 29.700 -0.032 0.000 1.571 494 E HN 0.907 nan 8.360 nan 0.000 0.502 495 S N 0.000 115.676 115.700 -0.040 0.000 2.498 495 S HA 0.000 4.473 4.470 0.005 0.000 0.327 495 S CA 0.000 58.179 58.200 -0.036 0.000 1.107 495 S CB 0.000 63.173 63.200 -0.045 0.000 0.593 495 S HN 0.000 nan 8.310 nan 0.000 0.517