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 2wr1_1_C DATA FIRST_RESID 6 DATA SEQUENCE QIcIGYHANN STEKVDTILE RNVTVTHAKD ILEKTHNGKL cRLSGIPPLE DATA SEQUENCE LGDcSIAGWL LGNPEcDRLL SVPEWSYIVE KENPVNGLCY PGSFNDYEEL DATA SEQUENCE KHLITSVTHF EKVKILPRDQ WTQHTTTGGS RACAVLDNPS FFRNMVXLTK DATA SEQUENCE KGSNYPIAKR SYNNTSGEQM LIIWGIHHPN DDAEQRTLYQ NVGTYVSVGT DATA SEQUENCE STLNKRSIPE IATRPKVNGQ GGRMEFSWTL LETWDVINFE STGNLIAPEY DATA SEQUENCE GFKISKRGSS GIMKTEKTLE NcETKcQTPL GAINTTLPFH NIHPLTIGEc DATA SEQUENCE PKYVKSDRLV LATGLRNVPX XXXXGLFGAI AGFIEGGWQG MVDGWYGYHH DATA SEQUENCE SNDQGSGYAA DKESTQKAFD GITNKVNSVI EKMNTQFEAV GKEFSNLERR DATA SEQUENCE LENLNKKMED GFLDVWTYNA ELLVLMENER TLDFHDSNVK NLYDKVRMQL DATA SEQUENCE RDNVKELGNG cFEFYHKcDD EcMNSVKNGT YDYPKYEEES K 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.179 176.000 0.298 0.000 1.003 6 Q CA 0.000 55.936 55.803 0.222 0.000 1.022 6 Q CB 0.000 28.789 28.738 0.085 0.000 1.108 7 I N 0.693 121.388 120.570 0.208 0.000 2.619 7 I HA 0.710 4.907 4.170 0.045 0.000 0.292 7 I C -1.549 174.767 176.117 0.332 0.000 1.100 7 I CA -0.678 60.806 61.300 0.306 0.000 1.043 7 I CB 1.671 39.873 38.000 0.336 0.000 1.239 7 I HN 0.944 nan 8.210 nan 0.000 0.420 8 c N 6.931 125.791 118.600 0.432 0.000 2.634 8 c HA 0.609 5.206 4.570 0.045 0.000 0.313 8 c C -0.333 174.137 174.090 0.633 0.000 1.198 8 c CA -0.847 55.772 56.329 0.483 0.000 1.605 8 c CB 1.401 44.201 42.510 0.483 0.000 2.196 8 c HN 0.420 nan 8.230 nan 0.000 0.486 9 I N 2.508 123.377 120.570 0.498 0.000 2.353 9 I HA 0.646 4.843 4.170 0.045 0.000 0.293 9 I C 0.677 176.779 176.117 -0.025 0.000 0.992 9 I CA 0.744 62.237 61.300 0.322 0.000 1.268 9 I CB 0.809 39.035 38.000 0.377 0.000 1.387 9 I HN 0.968 nan 8.210 nan 0.000 0.478 10 G N 5.716 114.278 108.800 -0.397 0.000 2.708 10 G HA2 0.716 4.703 3.960 0.045 0.000 0.289 10 G HA3 0.716 4.703 3.960 0.045 0.000 0.289 10 G C -1.902 172.644 174.900 -0.589 0.000 1.416 10 G CA -0.449 43.814 45.100 -1.396 0.000 0.829 10 G HN 0.514 nan 8.290 nan 0.000 0.480 11 Y N -2.066 117.855 120.300 -0.632 0.000 2.581 11 Y HA 0.741 5.318 4.550 0.045 0.000 0.345 11 Y C -0.230 175.634 175.900 -0.061 0.000 1.036 11 Y CA -1.610 56.399 58.100 -0.152 0.000 1.042 11 Y CB 0.959 39.370 38.460 -0.081 0.000 1.289 11 Y HN 0.771 nan 8.280 nan 0.000 0.471 12 H N 1.357 120.509 119.070 0.136 0.000 2.815 12 H HA 0.611 5.194 4.556 0.045 0.000 0.350 12 H C -0.809 174.572 175.328 0.088 0.000 1.080 12 H CA 0.617 56.737 56.048 0.120 0.000 1.433 12 H CB 0.643 30.529 29.762 0.206 0.000 1.432 12 H HN 1.017 nan 8.280 nan 0.000 0.592 13 A N 4.307 126.844 122.820 -0.471 0.000 2.527 13 A HA 0.587 4.934 4.320 0.045 0.000 0.293 13 A C -0.873 176.368 177.584 -0.572 0.000 1.117 13 A CA -0.389 51.419 52.037 -0.381 0.000 0.723 13 A CB 1.515 20.404 19.000 -0.185 0.000 1.313 13 A HN 0.992 nan 8.150 nan 0.000 0.411 14 N N -0.944 117.569 118.700 -0.312 0.000 3.522 14 N HA 0.239 5.006 4.740 0.045 0.000 0.328 14 N C -0.616 174.821 175.510 -0.122 0.000 1.623 14 N CA -0.141 52.781 53.050 -0.213 0.000 0.812 14 N CB 0.066 38.472 38.487 -0.136 0.000 2.008 14 N HN 0.423 nan 8.380 nan 0.000 0.601 15 N N -1.316 117.333 118.700 -0.085 0.000 2.276 15 N HA 0.110 4.877 4.740 0.045 0.000 0.212 15 N C -0.443 175.029 175.510 -0.062 0.000 1.127 15 N CA -0.327 52.686 53.050 -0.062 0.000 0.834 15 N CB -0.238 38.224 38.487 -0.041 0.000 1.014 15 N HN 0.482 nan 8.380 nan 0.000 0.491 16 S N 0.215 115.864 115.700 -0.085 0.000 2.572 16 S HA 0.192 4.689 4.470 0.045 0.000 0.279 16 S C 0.966 175.529 174.600 -0.061 0.000 1.341 16 S CA 0.131 58.280 58.200 -0.085 0.000 1.043 16 S CB 0.404 63.523 63.200 -0.134 0.000 0.887 16 S HN 0.497 nan 8.310 nan 0.000 0.516 17 T N 0.617 115.144 114.554 -0.046 0.000 3.145 17 T HA 0.312 4.689 4.350 0.045 0.000 0.281 17 T C -0.010 174.673 174.700 -0.028 0.000 1.003 17 T CA -0.505 61.574 62.100 -0.035 0.000 0.901 17 T CB 0.008 68.861 68.868 -0.026 0.000 1.112 17 T HN 0.540 nan 8.240 nan 0.000 0.535 18 E N 2.676 122.858 120.200 -0.031 0.000 2.415 18 E HA 0.175 4.553 4.350 0.045 0.000 0.263 18 E C -0.153 176.437 176.600 -0.017 0.000 0.995 18 E CA 0.364 56.753 56.400 -0.018 0.000 0.915 18 E CB 0.626 30.320 29.700 -0.011 0.000 0.951 18 E HN 0.357 nan 8.360 nan 0.000 0.449 19 K N 1.648 122.041 120.400 -0.011 0.000 2.207 19 K HA 0.469 4.816 4.320 0.045 0.000 0.255 19 K C -0.068 176.527 176.600 -0.008 0.000 0.941 19 K CA -0.827 55.453 56.287 -0.013 0.000 0.825 19 K CB 1.925 34.417 32.500 -0.014 0.000 1.119 19 K HN 0.366 nan 8.250 nan 0.000 0.430 20 V N -1.671 118.237 119.914 -0.010 0.000 3.102 20 V HA 0.597 4.744 4.120 0.045 0.000 0.312 20 V C -0.819 175.266 176.094 -0.015 0.000 1.135 20 V CA -0.981 61.314 62.300 -0.008 0.000 1.022 20 V CB 2.330 34.153 31.823 -0.000 0.000 1.056 20 V HN 0.534 nan 8.190 nan 0.000 0.436 21 D N 1.616 122.004 120.400 -0.019 0.000 2.198 21 D HA 0.737 5.404 4.640 0.045 0.000 0.247 21 D C 0.082 176.367 176.300 -0.026 0.000 1.010 21 D CA 0.126 54.111 54.000 -0.025 0.000 0.880 21 D CB 2.119 42.900 40.800 -0.032 0.000 1.209 21 D HN 1.110 nan 8.370 nan 0.000 0.451 22 T N -2.276 112.262 114.554 -0.027 0.000 2.888 22 T HA 0.359 4.736 4.350 0.045 0.000 0.288 22 T C 1.394 176.073 174.700 -0.034 0.000 1.063 22 T CA -0.741 61.342 62.100 -0.027 0.000 1.010 22 T CB 0.844 69.700 68.868 -0.020 0.000 1.214 22 T HN 0.102 nan 8.240 nan 0.000 0.533 23 I N 0.400 120.948 120.570 -0.036 0.000 2.335 23 I HA -0.075 4.122 4.170 0.045 0.000 0.251 23 I C 2.016 178.113 176.117 -0.033 0.000 1.129 23 I CA 1.556 62.832 61.300 -0.040 0.000 1.402 23 I CB -0.895 37.081 38.000 -0.039 0.000 1.069 23 I HN 0.623 nan 8.210 nan 0.000 0.424 24 L N -0.898 120.307 121.223 -0.029 0.000 2.513 24 L HA 0.166 4.533 4.340 0.045 0.000 0.222 24 L C 0.781 177.635 176.870 -0.026 0.000 1.096 24 L CA 0.227 55.050 54.840 -0.027 0.000 0.857 24 L CB 0.168 42.210 42.059 -0.028 0.000 1.026 24 L HN 0.168 nan 8.230 nan 0.000 0.469 25 E N 0.190 120.374 120.200 -0.026 0.000 2.321 25 E HA 0.360 4.737 4.350 0.045 0.000 0.278 25 E C -1.004 175.581 176.600 -0.025 0.000 0.902 25 E CA -0.761 55.624 56.400 -0.025 0.000 0.758 25 E CB 1.917 31.602 29.700 -0.026 0.000 1.213 25 E HN -0.074 nan 8.360 nan 0.000 0.426 26 R N 2.510 122.996 120.500 -0.023 0.000 2.598 26 R HA 0.396 4.763 4.340 0.045 0.000 0.279 26 R C -0.160 176.127 176.300 -0.021 0.000 0.984 26 R CA -0.773 55.313 56.100 -0.023 0.000 0.999 26 R CB 0.409 30.696 30.300 -0.022 0.000 1.114 26 R HN 0.686 nan 8.270 nan 0.000 0.493 27 N N -0.354 118.334 118.700 -0.021 0.000 2.725 27 N HA -0.153 4.614 4.740 0.045 0.000 0.251 27 N C -0.742 174.755 175.510 -0.021 0.000 1.031 27 N CA 0.520 53.558 53.050 -0.019 0.000 0.720 27 N CB -1.072 37.404 38.487 -0.018 0.000 0.930 27 N HN 0.272 nan 8.380 nan 0.000 0.543 28 V N 0.866 120.767 119.914 -0.022 0.000 2.555 28 V HA 0.112 4.259 4.120 0.045 0.000 0.286 28 V C 1.160 177.239 176.094 -0.025 0.000 1.044 28 V CA -0.046 62.239 62.300 -0.025 0.000 1.026 28 V CB 1.478 33.286 31.823 -0.025 0.000 0.981 28 V HN 0.208 nan 8.190 nan 0.000 0.480 29 T N 5.437 119.973 114.554 -0.030 0.000 2.832 29 T HA 0.479 4.856 4.350 0.045 0.000 0.296 29 T C -0.034 174.641 174.700 -0.041 0.000 0.968 29 T CA -0.227 61.853 62.100 -0.034 0.000 1.107 29 T CB 1.086 69.932 68.868 -0.035 0.000 0.916 29 T HN 0.735 nan 8.240 nan 0.000 0.517 30 V N 0.724 120.613 119.914 -0.041 0.000 3.046 30 V HA 0.661 4.808 4.120 0.045 0.000 0.316 30 V C 1.160 177.215 176.094 -0.066 0.000 1.104 30 V CA -0.623 61.647 62.300 -0.050 0.000 1.006 30 V CB 1.357 33.166 31.823 -0.024 0.000 1.058 30 V HN 0.851 nan 8.190 nan 0.000 0.440 31 T N -1.958 112.553 114.554 -0.071 0.000 2.985 31 T HA 0.173 4.550 4.350 0.045 0.000 0.266 31 T C 0.583 175.045 174.700 -0.396 0.000 1.076 31 T CA 1.093 63.105 62.100 -0.146 0.000 1.135 31 T CB -0.515 68.384 68.868 0.053 0.000 0.890 31 T HN 0.866 nan 8.240 nan 0.000 0.480 32 H N -0.131 118.971 119.070 0.054 0.000 3.079 32 H HA 0.692 5.275 4.556 0.045 0.000 0.356 32 H C -1.037 174.330 175.328 0.065 0.000 1.221 32 H CA -0.689 55.411 56.048 0.088 0.000 1.185 32 H CB 1.961 31.822 29.762 0.164 0.000 1.882 32 H HN 0.400 nan 8.280 nan 0.000 0.543 33 A N 1.774 124.700 122.820 0.176 0.000 2.609 33 A HA 0.581 4.929 4.320 0.045 0.000 0.291 33 A C -1.410 176.240 177.584 0.109 0.000 1.096 33 A CA -0.735 51.373 52.037 0.119 0.000 0.684 33 A CB 2.593 21.635 19.000 0.069 0.000 1.282 33 A HN 0.464 nan 8.150 nan 0.000 0.412 34 K N 1.186 121.641 120.400 0.090 0.000 2.545 34 K HA 0.454 4.801 4.320 0.045 0.000 0.252 34 K C -1.500 175.141 176.600 0.067 0.000 0.948 34 K CA -0.286 56.050 56.287 0.081 0.000 0.827 34 K CB 1.336 33.887 32.500 0.086 0.000 1.128 34 K HN 0.614 nan 8.250 nan 0.000 0.429 35 D N 4.318 124.754 120.400 0.060 0.000 2.348 35 D HA 0.099 4.766 4.640 0.045 0.000 0.253 35 D C 0.685 177.028 176.300 0.071 0.000 1.161 35 D CA -0.243 53.791 54.000 0.056 0.000 0.876 35 D CB 0.703 41.532 40.800 0.048 0.000 1.160 35 D HN 0.666 nan 8.370 nan 0.000 0.459 36 I N 1.113 121.736 120.570 0.089 0.000 3.941 36 I HA 0.287 4.485 4.170 0.045 0.000 0.335 36 I C -0.293 175.931 176.117 0.178 0.000 1.402 36 I CA -0.510 60.869 61.300 0.132 0.000 1.112 36 I CB 0.270 38.378 38.000 0.179 0.000 1.043 36 I HN 0.065 nan 8.210 nan 0.000 0.395 37 L N 2.136 123.435 121.223 0.127 0.000 2.280 37 L HA 0.511 4.878 4.340 0.045 0.000 0.287 37 L C -0.070 176.871 176.870 0.118 0.000 1.023 37 L CA -0.313 54.608 54.840 0.136 0.000 0.819 37 L CB 1.102 43.201 42.059 0.068 0.000 1.212 37 L HN 0.105 nan 8.230 nan 0.000 0.420 38 E N 3.833 124.121 120.200 0.147 0.000 2.257 38 E HA 0.165 4.542 4.350 0.045 0.000 0.278 38 E C -0.147 176.543 176.600 0.149 0.000 1.049 38 E CA 0.602 57.078 56.400 0.127 0.000 0.876 38 E CB 0.690 30.459 29.700 0.115 0.000 1.035 38 E HN 0.586 nan 8.360 nan 0.000 0.419 39 K N 2.338 122.801 120.400 0.105 0.000 2.402 39 K HA 0.130 4.477 4.320 0.045 0.000 0.204 39 K C -0.128 176.523 176.600 0.085 0.000 1.056 39 K CA 0.236 56.587 56.287 0.105 0.000 1.069 39 K CB 0.769 33.309 32.500 0.066 0.000 0.888 39 K HN 0.633 nan 8.250 nan 0.000 0.546 40 T N -0.552 114.037 114.554 0.058 0.000 2.908 40 T HA 0.495 4.872 4.350 0.045 0.000 0.290 40 T C -0.543 174.177 174.700 0.034 0.000 1.034 40 T CA -0.826 61.264 62.100 -0.017 0.000 1.010 40 T CB 1.505 70.345 68.868 -0.047 0.000 1.068 40 T HN 0.268 nan 8.240 nan 0.000 0.481 41 H N -0.120 118.955 119.070 0.007 0.000 2.960 41 H HA 0.631 5.215 4.556 0.046 0.000 0.338 41 H C 0.337 175.659 175.328 -0.012 0.000 1.261 41 H CA -0.968 55.072 56.048 -0.013 0.000 1.136 41 H CB 0.690 30.441 29.762 -0.019 0.000 1.875 41 H HN 0.497 nan 8.280 nan 0.000 0.550 42 N N -0.500 118.308 118.700 0.180 0.000 2.280 42 N HA 0.126 4.893 4.740 0.045 0.000 0.192 42 N C 1.172 176.764 175.510 0.137 0.000 1.109 42 N CA 0.274 53.379 53.050 0.091 0.000 0.855 42 N CB 0.219 38.736 38.487 0.050 0.000 0.974 42 N HN 1.196 nan 8.380 nan 0.000 0.482 43 G N -0.269 108.733 108.800 0.337 0.000 2.155 43 G HA2 -0.324 3.663 3.960 0.045 0.000 0.257 43 G HA3 -0.324 3.663 3.960 0.045 0.000 0.257 43 G C -0.316 174.632 174.900 0.080 0.000 0.983 43 G CA 0.642 45.875 45.100 0.223 0.000 0.676 43 G HN 0.534 nan 8.290 nan 0.000 0.528 44 K N -0.419 120.012 120.400 0.052 0.000 2.318 44 K HA 0.650 4.997 4.320 0.045 0.000 0.249 44 K C -0.099 176.498 176.600 -0.004 0.000 0.942 44 K CA -1.204 55.093 56.287 0.016 0.000 0.808 44 K CB 1.705 34.216 32.500 0.018 0.000 1.189 44 K HN -0.039 nan 8.250 nan 0.000 0.428 45 L N 2.525 123.745 121.223 -0.005 0.000 2.367 45 L HA 0.236 4.603 4.340 0.045 0.000 0.275 45 L C -0.262 176.631 176.870 0.038 0.000 1.129 45 L CA 0.022 54.873 54.840 0.018 0.000 0.839 45 L CB 0.262 42.326 42.059 0.008 0.000 1.133 45 L HN 0.776 nan 8.230 nan 0.000 0.453 46 c N 3.329 121.978 118.600 0.081 0.000 3.044 46 c HA 0.566 5.163 4.570 0.045 0.000 0.315 46 c C 0.480 174.654 174.090 0.139 0.000 1.320 46 c CA -1.178 55.196 56.329 0.074 0.000 1.582 46 c CB 2.302 44.837 42.510 0.042 0.000 2.039 46 c HN 0.727 nan 8.230 nan 0.000 0.466 47 R N 0.551 121.108 120.500 0.095 0.000 2.694 47 R HA 0.416 4.783 4.340 0.045 0.000 0.268 47 R C -0.997 175.391 176.300 0.147 0.000 1.061 47 R CA -0.457 55.715 56.100 0.120 0.000 1.133 47 R CB 0.161 30.500 30.300 0.065 0.000 1.020 47 R HN 0.335 nan 8.270 nan 0.000 0.475 48 L N 1.649 122.990 121.223 0.197 0.000 2.287 48 L HA 0.139 4.506 4.340 0.045 0.000 0.287 48 L C -0.197 176.739 176.870 0.110 0.000 1.022 48 L CA 0.315 55.249 54.840 0.157 0.000 0.814 48 L CB 1.380 43.578 42.059 0.233 0.000 1.217 48 L HN 0.754 nan 8.230 nan 0.000 0.420 49 S N 3.645 119.390 115.700 0.074 0.000 3.491 49 S HA -0.161 4.336 4.470 0.045 0.000 0.371 49 S C 1.259 175.882 174.600 0.039 0.000 0.980 49 S CA 1.159 59.388 58.200 0.048 0.000 1.204 49 S CB -1.662 61.564 63.200 0.043 0.000 0.915 49 S HN 1.535 nan 8.310 nan 0.000 0.482 50 G N -0.764 108.061 108.800 0.042 0.000 2.241 50 G HA2 -0.296 3.691 3.960 0.045 0.000 0.244 50 G HA3 -0.296 3.691 3.960 0.045 0.000 0.244 50 G C 0.000 174.924 174.900 0.039 0.000 0.998 50 G CA 0.126 45.245 45.100 0.033 0.000 0.621 50 G HN 0.744 nan 8.290 nan 0.000 0.519 51 I N 3.595 124.198 120.570 0.055 0.000 2.354 51 I HA 0.429 4.626 4.170 0.045 0.000 0.292 51 I C -1.776 174.386 176.117 0.076 0.000 0.989 51 I CA -2.590 58.745 61.300 0.058 0.000 1.188 51 I CB 2.185 40.214 38.000 0.049 0.000 1.342 51 I HN -0.081 nan 8.210 nan 0.000 0.457 52 P HA 0.301 nan 4.420 nan 0.000 0.276 52 P C -2.757 174.479 177.300 -0.107 0.000 1.252 52 P CA -1.844 61.243 63.100 -0.022 0.000 0.802 52 P CB -0.008 31.670 31.700 -0.037 0.000 1.035 53 P HA 0.233 nan 4.420 nan 0.000 0.279 53 P C -0.525 176.474 177.300 -0.503 0.000 1.252 53 P CA -0.515 62.134 63.100 -0.751 0.000 0.811 53 P CB 0.341 31.253 31.700 -1.314 0.000 1.035 54 L N 1.699 122.510 121.223 -0.687 0.000 2.319 54 L HA 0.222 4.589 4.340 0.045 0.000 0.280 54 L C -0.050 176.377 176.870 -0.738 0.000 1.099 54 L CA 0.429 54.741 54.840 -0.881 0.000 0.828 54 L CB -0.218 40.803 42.059 -1.730 0.000 1.150 54 L HN 0.280 nan 8.230 nan 0.000 0.442 55 E N 5.983 125.832 120.200 -0.585 0.000 2.092 55 E HA 0.212 4.590 4.350 0.045 0.000 0.271 55 E C 0.271 176.581 176.600 -0.483 0.000 0.919 55 E CA -0.190 55.934 56.400 -0.461 0.000 0.760 55 E CB 1.278 30.785 29.700 -0.322 0.000 1.106 55 E HN 0.713 nan 8.360 nan 0.000 0.408 56 L N 2.452 123.394 121.223 -0.469 0.000 2.585 56 L HA 0.171 4.538 4.340 0.045 0.000 0.226 56 L C 1.310 178.012 176.870 -0.279 0.000 1.113 56 L CA 0.300 54.869 54.840 -0.452 0.000 0.876 56 L CB -0.424 41.358 42.059 -0.462 0.000 1.072 56 L HN 0.878 nan 8.230 nan 0.000 0.468 57 G N 2.290 110.954 108.800 -0.227 0.000 2.591 57 G HA2 -0.394 3.594 3.960 0.045 0.000 0.298 57 G HA3 -0.394 3.594 3.960 0.045 0.000 0.298 57 G C -0.054 174.770 174.900 -0.126 0.000 1.195 57 G CA 0.494 45.501 45.100 -0.154 0.000 0.989 57 G HN 0.535 nan 8.290 nan 0.000 0.551 58 D N -0.038 120.306 120.400 -0.093 0.000 2.894 58 D HA 0.475 5.143 4.640 0.045 0.000 0.273 58 D C 0.233 176.499 176.300 -0.057 0.000 1.328 58 D CA -0.335 53.623 54.000 -0.070 0.000 0.845 58 D CB -0.200 40.571 40.800 -0.048 0.000 1.072 58 D HN 0.538 nan 8.370 nan 0.000 0.484 59 c N 0.820 119.372 118.600 -0.080 0.000 2.366 59 c HA 0.767 5.364 4.570 0.045 0.000 0.345 59 c C 0.871 174.924 174.090 -0.062 0.000 1.209 59 c CA -0.671 55.629 56.329 -0.049 0.000 2.050 59 c CB 1.068 43.556 42.510 -0.037 0.000 2.359 59 c HN 0.569 nan 8.230 nan 0.000 0.527 60 S N 1.662 117.354 115.700 -0.013 0.000 2.693 60 S HA 0.476 4.973 4.470 0.045 0.000 0.276 60 S C 0.884 175.495 174.600 0.018 0.000 1.192 60 S CA -0.529 57.670 58.200 -0.003 0.000 0.994 60 S CB 0.387 63.614 63.200 0.044 0.000 1.012 60 S HN 0.596 nan 8.310 nan 0.000 0.550 61 I N 1.000 121.583 120.570 0.021 0.000 2.264 61 I HA -0.174 4.023 4.170 0.045 0.000 0.248 61 I C 2.785 178.937 176.117 0.058 0.000 1.111 61 I CA 1.644 62.976 61.300 0.053 0.000 1.382 61 I CB -0.741 37.222 38.000 -0.061 0.000 1.060 61 I HN 0.871 nan 8.210 nan 0.000 0.418 62 A N 0.688 123.498 122.820 -0.017 0.000 1.855 62 A HA -0.099 4.248 4.320 0.045 0.000 0.215 62 A C 2.465 179.975 177.584 -0.123 0.000 1.191 62 A CA 1.737 53.630 52.037 -0.241 0.000 0.613 62 A CB -1.509 17.171 19.000 -0.533 0.000 0.829 62 A HN 0.432 nan 8.150 nan 0.000 0.442 63 G N -1.312 107.473 108.800 -0.025 0.000 2.476 63 G HA2 -0.342 3.645 3.960 0.045 0.000 0.218 63 G HA3 -0.342 3.645 3.960 0.045 0.000 0.218 63 G C 1.405 176.364 174.900 0.099 0.000 1.164 63 G CA 1.321 46.456 45.100 0.058 0.000 0.768 63 G HN 0.692 nan 8.290 nan 0.000 0.560 64 W N 1.184 122.421 121.300 -0.104 0.000 2.355 64 W HA 0.042 4.728 4.660 0.043 0.000 0.309 64 W C 2.324 178.785 176.519 -0.097 0.000 1.206 64 W CA 1.339 58.617 57.345 -0.112 0.000 1.284 64 W CB -0.461 28.890 29.460 -0.182 0.000 1.145 64 W HN 0.146 nan 8.180 nan 0.000 0.502 65 L N -0.116 120.947 121.223 -0.266 0.000 2.131 65 L HA -0.136 4.231 4.340 0.045 0.000 0.206 65 L C 2.480 179.226 176.870 -0.207 0.000 1.087 65 L CA 0.819 55.358 54.840 -0.501 0.000 0.767 65 L CB -0.882 40.890 42.059 -0.480 0.000 0.917 65 L HN -0.023 nan 8.230 nan 0.000 0.441 66 L N -0.138 120.943 121.223 -0.236 0.000 2.201 66 L HA -0.026 4.342 4.340 0.045 0.000 0.212 66 L C 1.333 178.148 176.870 -0.091 0.000 1.105 66 L CA 0.943 55.583 54.840 -0.333 0.000 0.775 66 L CB -0.643 40.869 42.059 -0.912 0.000 0.913 66 L HN 0.517 nan 8.230 nan 0.000 0.440 67 G N 0.434 109.227 108.800 -0.011 0.000 2.207 67 G HA2 -0.249 3.738 3.960 0.045 0.000 0.216 67 G HA3 -0.249 3.738 3.960 0.045 0.000 0.216 67 G C 0.016 175.005 174.900 0.149 0.000 1.053 67 G CA -0.150 44.986 45.100 0.059 0.000 0.764 67 G HN 0.326 nan 8.290 nan 0.000 0.495 68 N N 0.558 119.389 118.700 0.219 0.000 2.294 68 N HA 0.071 4.838 4.740 0.045 0.000 0.263 68 N C -0.421 175.131 175.510 0.069 0.000 1.281 68 N CA -0.543 52.602 53.050 0.159 0.000 0.846 68 N CB 1.008 39.590 38.487 0.158 0.000 1.061 68 N HN 0.127 nan 8.380 nan 0.000 0.478 69 P HA -0.088 nan 4.420 nan 0.000 0.219 69 P C 0.607 177.921 177.300 0.024 0.000 1.146 69 P CA 1.025 64.136 63.100 0.018 0.000 0.808 69 P CB 0.313 32.012 31.700 -0.001 0.000 0.779 70 E N -1.526 118.686 120.200 0.021 0.000 2.418 70 E HA -0.043 4.334 4.350 0.045 0.000 0.197 70 E C 0.929 177.546 176.600 0.028 0.000 1.026 70 E CA 0.567 56.978 56.400 0.019 0.000 0.862 70 E CB -0.629 29.078 29.700 0.013 0.000 0.799 70 E HN 0.282 nan 8.360 nan 0.000 0.518 71 c N 1.122 119.753 118.600 0.052 0.000 2.780 71 c HA 0.154 4.751 4.570 0.045 0.000 0.287 71 c C 1.640 175.781 174.090 0.085 0.000 1.288 71 c CA -0.825 55.547 56.329 0.072 0.000 1.713 71 c CB -0.570 42.016 42.510 0.126 0.000 1.955 71 c HN 0.239 nan 8.230 nan 0.000 0.613 72 D N 1.729 122.164 120.400 0.058 0.000 2.097 72 D HA -0.074 4.593 4.640 0.045 0.000 0.195 72 D C 1.571 177.900 176.300 0.047 0.000 0.989 72 D CA 1.127 55.159 54.000 0.053 0.000 0.827 72 D CB -0.120 40.701 40.800 0.036 0.000 0.966 72 D HN 0.375 nan 8.370 nan 0.000 0.456 73 R N 1.137 121.653 120.500 0.028 0.000 4.680 73 R HA 0.117 4.484 4.340 0.045 0.000 0.222 73 R C 0.939 177.240 176.300 0.002 0.000 1.803 73 R CA -0.140 55.968 56.100 0.015 0.000 1.560 73 R CB -0.064 30.238 30.300 0.004 0.000 1.412 73 R HN 0.172 nan 8.270 nan 0.000 0.815 74 L N 0.397 121.631 121.223 0.018 0.000 2.116 74 L HA 0.219 4.586 4.340 0.045 0.000 0.200 74 L C 0.427 177.264 176.870 -0.055 0.000 1.084 74 L CA 1.282 56.107 54.840 -0.025 0.000 0.766 74 L CB 0.050 42.119 42.059 0.017 0.000 0.930 74 L HN 0.422 nan 8.230 nan 0.000 0.453 75 L N 0.451 121.672 121.223 -0.003 0.000 1.872 75 L HA -0.100 4.267 4.340 0.045 0.000 0.680 75 L C -0.698 176.145 176.870 -0.044 0.000 1.061 75 L CA 0.218 55.050 54.840 -0.013 0.000 1.398 75 L CB -2.029 40.006 42.059 -0.041 0.000 2.202 75 L HN 0.438 nan 8.230 nan 0.000 1.010 76 S N 0.382 116.118 115.700 0.060 0.000 2.461 76 S HA 0.685 5.183 4.470 0.045 0.000 0.322 76 S C 0.368 175.064 174.600 0.159 0.000 1.063 76 S CA -0.394 57.854 58.200 0.081 0.000 1.120 76 S CB 1.702 65.143 63.200 0.403 0.000 0.968 76 S HN 0.670 nan 8.310 nan 0.000 0.467 77 V N 0.811 120.784 119.914 0.099 0.000 3.178 77 V HA 0.262 4.409 4.120 0.045 0.000 0.306 77 V C -1.813 174.482 176.094 0.336 0.000 1.107 77 V CA -1.026 61.381 62.300 0.179 0.000 1.195 77 V CB -0.508 31.398 31.823 0.139 0.000 0.993 77 V HN 0.662 nan 8.190 nan 0.000 0.493 78 P HA 0.214 nan 4.420 nan 0.000 0.251 78 P C 0.032 177.442 177.300 0.183 0.000 1.223 78 P CA 0.628 63.888 63.100 0.268 0.000 0.796 78 P CB 0.241 32.079 31.700 0.230 0.000 1.068 79 E N -0.091 120.211 120.200 0.170 0.000 2.354 79 E HA 0.447 4.824 4.350 0.045 0.000 0.283 79 E C -1.947 174.712 176.600 0.099 0.000 0.938 79 E CA -0.939 55.451 56.400 -0.017 0.000 0.777 79 E CB 1.397 31.102 29.700 0.008 0.000 1.222 79 E HN -0.037 nan 8.360 nan 0.000 0.423 80 W N 2.491 123.756 121.300 -0.058 0.000 3.213 80 W HA 0.497 5.183 4.660 0.043 0.000 0.318 80 W C -0.442 176.032 176.519 -0.076 0.000 1.248 80 W CA -0.316 56.962 57.345 -0.112 0.000 1.187 80 W CB 0.491 29.826 29.460 -0.208 0.000 1.403 80 W HN 0.297 nan 8.180 nan 0.000 0.556 81 S N -0.078 115.762 115.700 0.233 0.000 2.505 81 S HA 0.376 4.873 4.470 0.045 0.000 0.216 81 S C -0.190 174.677 174.600 0.445 0.000 1.018 81 S CA 0.692 59.036 58.200 0.240 0.000 0.911 81 S CB -0.404 62.964 63.200 0.280 0.000 0.818 81 S HN 0.964 nan 8.310 nan 0.000 0.497 82 Y N -1.374 119.060 120.300 0.223 0.000 2.818 82 Y HA 0.716 5.292 4.550 0.044 0.000 0.341 82 Y C -1.869 174.007 175.900 -0.040 0.000 1.283 82 Y CA -1.834 56.339 58.100 0.120 0.000 1.075 82 Y CB 0.588 39.080 38.460 0.052 0.000 1.370 82 Y HN -0.054 nan 8.280 nan 0.000 0.448 83 I N 2.292 122.818 120.570 -0.072 0.000 2.465 83 I HA 0.559 4.756 4.170 0.045 0.000 0.291 83 I C -1.178 174.796 176.117 -0.239 0.000 1.014 83 I CA -1.321 59.766 61.300 -0.355 0.000 1.093 83 I CB 2.110 39.890 38.000 -0.366 0.000 1.267 83 I HN 0.447 nan 8.210 nan 0.000 0.431 84 V N 5.930 125.636 119.914 -0.347 0.000 2.417 84 V HA 0.414 4.561 4.120 0.045 0.000 0.291 84 V C -0.188 175.760 176.094 -0.244 0.000 1.024 84 V CA -0.475 61.691 62.300 -0.223 0.000 0.861 84 V CB 1.734 33.423 31.823 -0.223 0.000 0.985 84 V HN 0.699 nan 8.190 nan 0.000 0.436 85 E N 3.147 123.241 120.200 -0.177 0.000 2.312 85 E HA 0.464 4.841 4.350 0.045 0.000 0.267 85 E C -0.938 175.592 176.600 -0.117 0.000 0.894 85 E CA -1.014 55.288 56.400 -0.163 0.000 0.773 85 E CB 2.824 32.433 29.700 -0.151 0.000 1.241 85 E HN 0.526 nan 8.360 nan 0.000 0.432 86 K N 1.168 121.506 120.400 -0.103 0.000 2.336 86 K HA -0.055 4.292 4.320 0.045 0.000 0.262 86 K C 0.949 177.513 176.600 -0.059 0.000 0.992 86 K CA 0.147 56.389 56.287 -0.074 0.000 0.927 86 K CB 0.545 33.007 32.500 -0.063 0.000 0.956 86 K HN 0.492 nan 8.250 nan 0.000 0.495 87 E N 1.358 121.532 120.200 -0.043 0.000 2.085 87 E HA -0.177 4.200 4.350 0.045 0.000 0.194 87 E C -0.245 176.342 176.600 -0.021 0.000 0.994 87 E CA 1.466 57.849 56.400 -0.030 0.000 0.801 87 E CB 0.224 29.913 29.700 -0.017 0.000 0.743 87 E HN 0.372 nan 8.360 nan 0.000 0.453 88 N N 1.040 119.728 118.700 -0.019 0.000 2.648 88 N HA 0.219 4.986 4.740 0.045 0.000 0.261 88 N C -2.724 172.779 175.510 -0.012 0.000 1.138 88 N CA -1.162 51.883 53.050 -0.008 0.000 0.804 88 N CB 1.742 40.230 38.487 0.001 0.000 1.237 88 N HN 0.003 nan 8.380 nan 0.000 0.532 89 P HA 0.048 nan 4.420 nan 0.000 0.265 89 P C 1.189 178.486 177.300 -0.005 0.000 1.193 89 P CA -0.313 62.775 63.100 -0.020 0.000 0.765 89 P CB 1.316 33.003 31.700 -0.021 0.000 0.823 90 V N 2.236 122.145 119.914 -0.009 0.000 2.488 90 V HA -0.113 4.034 4.120 0.045 0.000 0.246 90 V C 0.518 176.618 176.094 0.010 0.000 1.046 90 V CA 1.432 63.731 62.300 -0.000 0.000 1.053 90 V CB -0.989 30.830 31.823 -0.006 0.000 0.679 90 V HN 0.582 nan 8.190 nan 0.000 0.458 91 N N 0.181 118.888 118.700 0.010 0.000 2.511 91 N HA 0.549 5.316 4.740 0.045 0.000 0.249 91 N C 0.272 175.808 175.510 0.044 0.000 0.971 91 N CA 0.277 53.343 53.050 0.027 0.000 0.938 91 N CB 1.692 40.193 38.487 0.023 0.000 1.131 91 N HN 0.256 nan 8.380 nan 0.000 0.505 92 G N 1.150 109.987 108.800 0.063 0.000 3.088 92 G HA2 0.273 4.260 3.960 0.045 0.000 0.197 92 G HA3 0.273 4.260 3.960 0.045 0.000 0.197 92 G C -0.517 174.467 174.900 0.140 0.000 1.611 92 G CA -0.510 44.630 45.100 0.066 0.000 0.771 92 G HN 0.322 nan 8.290 nan 0.000 0.789 93 L N 2.776 124.092 121.223 0.155 0.000 2.385 93 L HA 0.142 4.509 4.340 0.045 0.000 0.285 93 L C 1.790 178.831 176.870 0.286 0.000 1.125 93 L CA -0.821 54.210 54.840 0.319 0.000 0.890 93 L CB 0.452 42.690 42.059 0.299 0.000 1.251 93 L HN 0.675 nan 8.230 nan 0.000 0.445 94 C N 1.274 120.721 119.300 0.245 0.000 2.446 94 C HA -0.129 4.358 4.460 0.045 0.000 0.277 94 C C 1.217 176.232 174.990 0.043 0.000 1.275 94 C CA -0.296 58.751 59.018 0.047 0.000 1.727 94 C CB -0.937 26.758 27.740 -0.076 0.000 2.010 94 C HN 0.599 nan 8.230 nan 0.000 0.486 95 Y N 5.063 125.345 120.300 -0.030 0.000 2.393 95 Y HA 0.414 4.990 4.550 0.044 0.000 0.338 95 Y C -1.954 174.122 175.900 0.293 0.000 1.029 95 Y CA -2.515 55.666 58.100 0.134 0.000 1.239 95 Y CB 0.586 39.161 38.460 0.192 0.000 1.170 95 Y HN 0.219 nan 8.280 nan 0.000 0.515 96 P HA 0.363 nan 4.420 nan 0.000 0.272 96 P C -0.085 177.403 177.300 0.313 0.000 1.230 96 P CA 0.447 63.639 63.100 0.152 0.000 0.788 96 P CB 1.782 33.482 31.700 -0.000 0.000 0.949 97 G N 0.280 109.231 108.800 0.252 0.000 2.553 97 G HA2 0.378 4.365 3.960 0.045 0.000 0.106 97 G HA3 0.378 4.365 3.960 0.045 0.000 0.106 97 G C -1.041 173.977 174.900 0.197 0.000 1.126 97 G CA 0.269 45.513 45.100 0.240 0.000 1.075 97 G HN 0.839 nan 8.290 nan 0.000 0.472 98 S N -1.415 114.406 115.700 0.201 0.000 2.688 98 S HA 0.820 5.318 4.470 0.045 0.000 0.275 98 S C -1.740 172.996 174.600 0.228 0.000 1.175 98 S CA -0.610 57.699 58.200 0.181 0.000 0.818 98 S CB 2.362 65.642 63.200 0.132 0.000 1.157 98 S HN 1.642 nan 8.310 nan 0.000 0.482 99 F N 1.181 121.164 119.950 0.054 0.000 2.831 99 F HA 0.444 4.993 4.527 0.038 0.000 0.346 99 F C -0.799 175.079 175.800 0.130 0.000 1.224 99 F CA -0.589 57.440 58.000 0.049 0.000 1.048 99 F CB 1.135 39.996 39.000 -0.232 0.000 1.339 99 F HN 0.780 nan 8.300 nan 0.000 0.514 100 N N 5.015 123.877 118.700 0.270 0.000 2.492 100 N HA 0.065 4.832 4.740 0.045 0.000 0.260 100 N C -0.681 175.121 175.510 0.486 0.000 1.215 100 N CA 0.285 53.498 53.050 0.271 0.000 0.923 100 N CB 0.290 38.821 38.487 0.074 0.000 1.092 100 N HN 0.540 nan 8.380 nan 0.000 0.448 101 D N 0.594 121.233 120.400 0.398 0.000 2.701 101 D HA -0.249 4.418 4.640 0.045 0.000 0.235 101 D C 0.247 176.941 176.300 0.655 0.000 1.155 101 D CA 0.605 54.891 54.000 0.477 0.000 0.649 101 D CB -0.793 40.255 40.800 0.414 0.000 1.050 101 D HN 0.570 nan 8.370 nan 0.000 0.425 102 Y N 0.737 121.241 120.300 0.340 0.000 2.242 102 Y HA -0.146 4.428 4.550 0.039 0.000 0.291 102 Y C 1.971 177.849 175.900 -0.036 0.000 1.137 102 Y CA 1.983 60.136 58.100 0.089 0.000 1.181 102 Y CB 0.140 38.591 38.460 -0.016 0.000 0.989 102 Y HN -0.011 nan 8.280 nan 0.000 0.527 103 E N 0.026 120.197 120.200 -0.048 0.000 2.152 103 E HA -0.122 4.255 4.350 0.045 0.000 0.192 103 E C 2.076 178.627 176.600 -0.082 0.000 0.983 103 E CA 1.139 57.423 56.400 -0.193 0.000 0.818 103 E CB -0.172 29.459 29.700 -0.116 0.000 0.758 103 E HN 0.420 nan 8.360 nan 0.000 0.467 104 E N 0.325 120.577 120.200 0.087 0.000 2.077 104 E HA -0.173 4.204 4.350 0.045 0.000 0.193 104 E C 2.071 178.712 176.600 0.069 0.000 0.989 104 E CA 0.636 57.148 56.400 0.186 0.000 0.800 104 E CB -0.263 29.675 29.700 0.396 0.000 0.746 104 E HN 0.191 nan 8.360 nan 0.000 0.452 105 L N 1.892 123.008 121.223 -0.178 0.000 1.994 105 L HA -0.177 4.191 4.340 0.045 0.000 0.208 105 L C 2.011 178.625 176.870 -0.427 0.000 1.071 105 L CA 1.918 56.306 54.840 -0.753 0.000 0.745 105 L CB -0.453 40.930 42.059 -1.126 0.000 0.892 105 L HN -0.075 nan 8.230 nan 0.000 0.431 106 K N -1.254 118.906 120.400 -0.400 0.000 2.044 106 K HA -0.271 4.076 4.320 0.045 0.000 0.210 106 K C 2.263 178.757 176.600 -0.176 0.000 1.049 106 K CA 1.702 57.787 56.287 -0.338 0.000 0.927 106 K CB -0.652 31.568 32.500 -0.466 0.000 0.713 106 K HN 0.565 nan 8.250 nan 0.000 0.443 107 H N 1.146 120.101 119.070 -0.191 0.000 2.352 107 H HA -0.143 4.445 4.556 0.053 0.000 0.299 107 H C 2.201 177.495 175.328 -0.055 0.000 1.097 107 H CA 1.581 57.567 56.048 -0.104 0.000 1.311 107 H CB -0.029 29.691 29.762 -0.071 0.000 1.377 107 H HN 0.096 nan 8.280 nan 0.000 0.504 108 L N 1.930 123.146 121.223 -0.011 0.000 2.079 108 L HA -0.147 4.220 4.340 0.045 0.000 0.210 108 L C 2.207 179.039 176.870 -0.064 0.000 1.081 108 L CA 1.814 56.640 54.840 -0.023 0.000 0.752 108 L CB -0.485 41.575 42.059 0.002 0.000 0.896 108 L HN 0.474 nan 8.230 nan 0.000 0.433 109 I N -5.357 115.179 120.570 -0.056 0.000 3.891 109 I HA 0.140 4.337 4.170 0.045 0.000 0.331 109 I C 1.568 177.791 176.117 0.175 0.000 1.406 109 I CA 0.184 61.518 61.300 0.056 0.000 1.139 109 I CB -0.446 37.608 38.000 0.090 0.000 1.056 109 I HN -0.043 nan 8.210 nan 0.000 0.399 110 T N 0.212 114.785 114.554 0.032 0.000 2.867 110 T HA -0.028 4.349 4.350 0.045 0.000 0.268 110 T C 0.834 175.663 174.700 0.216 0.000 1.057 110 T CA 1.507 63.650 62.100 0.072 0.000 1.136 110 T CB -0.014 68.785 68.868 -0.116 0.000 0.874 110 T HN 0.512 nan 8.240 nan 0.000 0.466 111 S N 0.629 116.339 115.700 0.017 0.000 2.677 111 S HA 0.592 5.090 4.470 0.045 0.000 0.283 111 S C -1.088 173.289 174.600 -0.371 0.000 1.159 111 S CA -0.747 57.366 58.200 -0.145 0.000 1.001 111 S CB 1.358 64.497 63.200 -0.101 0.000 1.032 111 S HN 0.316 nan 8.310 nan 0.000 0.487 112 V N 2.563 122.036 119.914 -0.735 0.000 2.876 112 V HA 0.745 4.892 4.120 0.045 0.000 0.312 112 V C 0.778 176.600 176.094 -0.454 0.000 1.085 112 V CA -0.110 61.833 62.300 -0.594 0.000 0.945 112 V CB 1.201 32.558 31.823 -0.777 0.000 1.017 112 V HN 0.934 nan 8.190 nan 0.000 0.428 113 T N -1.470 112.950 114.554 -0.223 0.000 3.067 113 T HA 0.236 4.613 4.350 0.045 0.000 0.257 113 T C 0.527 175.229 174.700 0.003 0.000 1.105 113 T CA 1.198 63.231 62.100 -0.111 0.000 1.104 113 T CB -0.437 68.397 68.868 -0.058 0.000 0.925 113 T HN 1.086 nan 8.240 nan 0.000 0.498 114 H N -1.198 117.790 119.070 -0.137 0.000 3.123 114 H HA 0.476 5.060 4.556 0.046 0.000 0.346 114 H C -2.371 172.988 175.328 0.051 0.000 1.138 114 H CA -0.927 55.097 56.048 -0.040 0.000 1.273 114 H CB 1.822 31.575 29.762 -0.016 0.000 1.926 114 H HN 0.177 nan 8.280 nan 0.000 0.524 115 F N 3.724 123.334 119.950 -0.566 0.000 2.588 115 F HA 0.341 4.894 4.527 0.044 0.000 0.318 115 F C -1.452 174.170 175.800 -0.297 0.000 1.155 115 F CA -0.314 57.492 58.000 -0.324 0.000 0.967 115 F CB 1.771 40.738 39.000 -0.055 0.000 1.236 115 F HN 0.640 nan 8.300 nan 0.000 0.455 116 E N 5.716 125.606 120.200 -0.517 0.000 2.307 116 E HA 0.207 4.584 4.350 0.045 0.000 0.280 116 E C -1.761 174.679 176.600 -0.268 0.000 0.900 116 E CA -0.839 55.406 56.400 -0.258 0.000 0.790 116 E CB 1.622 31.196 29.700 -0.211 0.000 1.261 116 E HN 0.670 nan 8.360 nan 0.000 0.405 117 K N 3.004 123.305 120.400 -0.166 0.000 2.322 117 K HA 0.364 4.711 4.320 0.045 0.000 0.283 117 K C -1.195 175.266 176.600 -0.231 0.000 1.042 117 K CA -0.285 55.786 56.287 -0.361 0.000 0.958 117 K CB 0.965 33.263 32.500 -0.337 0.000 0.984 117 K HN 0.243 nan 8.250 nan 0.000 0.473 118 V N 4.451 124.216 119.914 -0.248 0.000 2.709 118 V HA 0.219 4.366 4.120 0.045 0.000 0.308 118 V C -0.684 175.365 176.094 -0.075 0.000 1.062 118 V CA -0.998 61.239 62.300 -0.105 0.000 0.901 118 V CB 1.824 33.566 31.823 -0.135 0.000 1.003 118 V HN 0.763 nan 8.190 nan 0.000 0.425 119 K N 4.189 124.545 120.400 -0.073 0.000 2.338 119 K HA 0.349 4.696 4.320 0.045 0.000 0.290 119 K C 0.774 177.147 176.600 -0.378 0.000 1.069 119 K CA -0.119 55.940 56.287 -0.381 0.000 0.941 119 K CB 0.446 32.747 32.500 -0.331 0.000 1.023 119 K HN 0.788 nan 8.250 nan 0.000 0.477 120 I N 1.646 121.914 120.570 -0.504 0.000 3.790 120 I HA 0.164 4.362 4.170 0.045 0.000 0.305 120 I C -0.155 175.698 176.117 -0.441 0.000 1.253 120 I CA -0.151 60.764 61.300 -0.642 0.000 1.355 120 I CB 0.452 37.786 38.000 -1.109 0.000 1.137 120 I HN 0.365 nan 8.210 nan 0.000 0.435 121 L N 3.469 124.465 121.223 -0.379 0.000 2.480 121 L HA 0.539 4.906 4.340 0.045 0.000 0.253 121 L C -2.583 174.103 176.870 -0.306 0.000 1.324 121 L CA -1.592 53.064 54.840 -0.307 0.000 0.916 121 L CB 1.092 42.988 42.059 -0.273 0.000 1.160 121 L HN -0.113 nan 8.230 nan 0.000 0.503 122 P HA -0.057 nan 4.420 nan 0.000 0.261 122 P C 0.625 177.820 177.300 -0.175 0.000 1.173 122 P CA 0.141 63.105 63.100 -0.226 0.000 0.760 122 P CB 0.491 32.088 31.700 -0.172 0.000 0.783 123 R N 3.017 123.475 120.500 -0.071 0.000 2.189 123 R HA -0.126 4.242 4.340 0.045 0.000 0.223 123 R C 0.701 177.056 176.300 0.090 0.000 1.092 123 R CA 1.580 57.736 56.100 0.093 0.000 0.989 123 R CB -0.750 29.633 30.300 0.138 0.000 0.876 123 R HN 0.342 nan 8.270 nan 0.000 0.457 124 D N 0.753 121.155 120.400 0.004 0.000 2.371 124 D HA -0.145 4.522 4.640 0.045 0.000 0.221 124 D C 1.188 177.475 176.300 -0.022 0.000 0.986 124 D CA 0.670 54.676 54.000 0.010 0.000 0.899 124 D CB -0.105 40.691 40.800 -0.007 0.000 0.902 124 D HN 0.405 nan 8.370 nan 0.000 0.530 125 Q N -1.004 118.728 119.800 -0.114 0.000 2.403 125 Q HA 0.115 4.482 4.340 0.045 0.000 0.203 125 Q C -0.200 175.678 176.000 -0.204 0.000 0.932 125 Q CA -0.156 55.541 55.803 -0.178 0.000 0.945 125 Q CB 0.011 28.597 28.738 -0.253 0.000 1.045 125 Q HN 0.418 nan 8.270 nan 0.000 0.511 126 W N 1.473 122.753 121.300 -0.032 0.000 1.438 126 W HA 0.048 4.735 4.660 0.045 0.000 0.455 126 W C 1.201 177.727 176.519 0.011 0.000 0.656 126 W CA 0.013 57.355 57.345 -0.004 0.000 2.049 126 W CB 0.119 29.558 29.460 -0.034 0.000 1.683 126 W HN 0.129 nan 8.180 nan 0.000 0.228 127 T N -2.496 112.154 114.554 0.161 0.000 3.072 127 T HA -0.199 4.178 4.350 0.045 0.000 0.266 127 T C 1.321 176.040 174.700 0.032 0.000 1.127 127 T CA 0.923 63.067 62.100 0.073 0.000 1.107 127 T CB 0.164 69.044 68.868 0.020 0.000 0.910 127 T HN 0.432 nan 8.240 nan 0.000 0.513 128 Q N -0.075 119.737 119.800 0.019 0.000 2.135 128 Q HA 0.255 4.622 4.340 0.045 0.000 0.231 128 Q C -0.888 174.827 176.000 -0.475 0.000 0.817 128 Q CA -0.423 55.266 55.803 -0.189 0.000 1.073 128 Q CB -0.087 28.510 28.738 -0.235 0.000 1.176 128 Q HN 0.637 nan 8.270 nan 0.000 0.478 129 H N 0.035 119.053 119.070 -0.087 0.000 2.797 129 H HA 0.466 5.050 4.556 0.046 0.000 0.372 129 H C -0.597 174.662 175.328 -0.115 0.000 1.168 129 H CA -0.510 55.419 56.048 -0.198 0.000 1.163 129 H CB 1.803 31.328 29.762 -0.395 0.000 1.778 129 H HN -0.078 nan 8.280 nan 0.000 0.551 130 T N 0.644 115.198 114.554 -0.000 0.000 2.907 130 T HA 0.155 4.532 4.350 0.045 0.000 0.298 130 T C 0.778 175.448 174.700 -0.051 0.000 1.017 130 T CA -0.025 62.062 62.100 -0.022 0.000 1.118 130 T CB 0.814 69.660 68.868 -0.037 0.000 0.948 130 T HN 0.690 nan 8.240 nan 0.000 0.531 131 T N 0.481 115.009 114.554 -0.043 0.000 3.087 131 T HA 0.099 4.476 4.350 0.045 0.000 0.283 131 T C 1.823 176.487 174.700 -0.060 0.000 0.956 131 T CA 0.123 62.192 62.100 -0.053 0.000 0.894 131 T CB 0.107 68.992 68.868 0.028 0.000 1.160 131 T HN 0.781 nan 8.240 nan 0.000 0.532 132 T N -1.152 113.364 114.554 -0.064 0.000 3.086 132 T HA 0.329 4.706 4.350 0.045 0.000 0.250 132 T C 1.296 175.936 174.700 -0.100 0.000 1.074 132 T CA 0.012 62.079 62.100 -0.054 0.000 0.988 132 T CB 0.017 68.866 68.868 -0.031 0.000 0.988 132 T HN 0.281 nan 8.240 nan 0.000 0.530 133 G N 0.232 108.931 108.800 -0.168 0.000 2.321 133 G HA2 0.463 4.450 3.960 0.045 0.000 0.237 133 G HA3 0.463 4.450 3.960 0.045 0.000 0.237 133 G C 0.200 174.906 174.900 -0.322 0.000 1.282 133 G CA 0.014 44.972 45.100 -0.238 0.000 0.886 133 G HN 0.695 nan 8.290 nan 0.000 0.528 134 G N -0.883 107.791 108.800 -0.211 0.000 2.870 134 G HA2 0.678 4.665 3.960 0.045 0.000 0.299 134 G HA3 0.678 4.665 3.960 0.045 0.000 0.299 134 G C -1.168 173.731 174.900 -0.002 0.000 1.324 134 G CA 0.196 45.231 45.100 -0.107 0.000 0.808 134 G HN 1.172 nan 8.290 nan 0.000 0.535 135 S N -1.879 113.899 115.700 0.130 0.000 2.541 135 S HA 0.421 4.918 4.470 0.045 0.000 0.271 135 S C 0.801 175.469 174.600 0.114 0.000 1.133 135 S CA -0.464 57.837 58.200 0.169 0.000 0.876 135 S CB 2.045 65.483 63.200 0.396 0.000 1.105 135 S HN 0.699 nan 8.310 nan 0.000 0.470 136 R N 2.112 122.657 120.500 0.074 0.000 2.193 136 R HA -0.003 4.364 4.340 0.045 0.000 0.229 136 R C 1.912 178.225 176.300 0.021 0.000 1.110 136 R CA 1.656 57.778 56.100 0.037 0.000 0.988 136 R CB -0.432 29.881 30.300 0.022 0.000 0.871 136 R HN 0.685 nan 8.270 nan 0.000 0.458 137 A N -0.674 122.161 122.820 0.025 0.000 2.121 137 A HA -0.093 4.254 4.320 0.045 0.000 0.218 137 A C 1.429 179.001 177.584 -0.021 0.000 1.154 137 A CA 0.978 53.000 52.037 -0.025 0.000 0.679 137 A CB -0.093 18.832 19.000 -0.125 0.000 0.795 137 A HN 0.480 nan 8.150 nan 0.000 0.458 138 C N 0.206 119.508 119.300 0.002 0.000 2.647 138 C HA 0.640 5.128 4.460 0.045 0.000 0.296 138 C C 1.236 176.213 174.990 -0.021 0.000 1.403 138 C CA -0.917 58.064 59.018 -0.062 0.000 1.781 138 C CB -1.785 25.878 27.740 -0.128 0.000 2.464 138 C HN 0.637 nan 8.230 nan 0.000 0.559 139 A N 0.824 123.643 122.820 -0.003 0.000 2.462 139 A HA 0.513 4.860 4.320 0.045 0.000 0.243 139 A C -0.174 177.413 177.584 0.004 0.000 1.076 139 A CA 0.430 52.472 52.037 0.008 0.000 0.773 139 A CB 0.295 19.299 19.000 0.008 0.000 1.010 139 A HN 0.352 nan 8.150 nan 0.000 0.493 140 V N 3.894 123.814 119.914 0.010 0.000 2.378 140 V HA 0.420 4.567 4.120 0.045 0.000 0.288 140 V C 0.779 176.879 176.094 0.010 0.000 1.016 140 V CA 0.188 62.494 62.300 0.010 0.000 0.840 140 V CB 0.599 32.431 31.823 0.015 0.000 0.994 140 V HN 1.063 nan 8.190 nan 0.000 0.431 141 L N 2.858 124.086 121.223 0.008 0.000 4.586 141 L HA -0.134 4.233 4.340 0.045 0.000 0.401 141 L C -0.335 176.539 176.870 0.007 0.000 0.854 141 L CA 1.283 56.127 54.840 0.007 0.000 1.918 141 L CB -0.291 41.774 42.059 0.010 0.000 1.631 141 L HN 0.974 nan 8.230 nan 0.000 0.579 142 D N -0.408 119.996 120.400 0.007 0.000 2.378 142 D HA 0.371 5.038 4.640 0.045 0.000 0.265 142 D C -0.288 176.017 176.300 0.010 0.000 1.229 142 D CA -0.414 53.590 54.000 0.007 0.000 0.914 142 D CB 0.370 41.173 40.800 0.005 0.000 1.140 142 D HN 0.163 nan 8.370 nan 0.000 0.516 143 N N 1.701 120.409 118.700 0.013 0.000 2.472 143 N HA 0.397 5.164 4.740 0.045 0.000 0.289 143 N C -2.579 172.943 175.510 0.021 0.000 1.156 143 N CA -1.658 51.401 53.050 0.015 0.000 0.940 143 N CB 1.461 39.957 38.487 0.015 0.000 1.200 143 N HN 0.093 nan 8.380 nan 0.000 0.511 144 P HA 0.042 nan 4.420 nan 0.000 0.267 144 P C -0.413 176.914 177.300 0.046 0.000 1.200 144 P CA 0.317 63.439 63.100 0.036 0.000 0.772 144 P CB 0.848 32.565 31.700 0.029 0.000 0.855 145 S N 1.537 117.280 115.700 0.070 0.000 2.973 145 S HA 0.825 5.323 4.470 0.045 0.000 0.317 145 S C -1.915 172.803 174.600 0.197 0.000 1.196 145 S CA -0.370 57.888 58.200 0.097 0.000 0.894 145 S CB 0.413 63.648 63.200 0.058 0.000 1.292 145 S HN 0.262 nan 8.310 nan 0.000 0.614 146 F N 0.224 120.139 119.950 -0.058 0.000 2.741 146 F HA 0.586 5.140 4.527 0.045 0.000 0.311 146 F C -1.701 174.054 175.800 -0.074 0.000 1.149 146 F CA -1.537 56.399 58.000 -0.107 0.000 0.930 146 F CB 0.580 39.570 39.000 -0.017 0.000 1.312 146 F HN 0.566 nan 8.300 nan 0.000 0.450 147 F N 4.104 123.602 119.950 -0.753 0.000 2.548 147 F HA 0.059 4.614 4.527 0.047 0.000 0.403 147 F C 1.782 177.502 175.800 -0.134 0.000 1.004 147 F CA 0.609 58.326 58.000 -0.471 0.000 1.177 147 F CB 0.110 38.718 39.000 -0.654 0.000 0.974 147 F HN 0.367 nan 8.300 nan 0.000 0.541 148 R N 1.749 122.327 120.500 0.130 0.000 2.189 148 R HA -0.094 4.273 4.340 0.045 0.000 0.218 148 R C 1.091 177.495 176.300 0.172 0.000 1.074 148 R CA 0.830 57.011 56.100 0.135 0.000 0.991 148 R CB -0.061 30.283 30.300 0.073 0.000 0.883 148 R HN 0.573 nan 8.270 nan 0.000 0.457 149 N N -0.573 118.217 118.700 0.151 0.000 2.336 149 N HA 0.056 4.823 4.740 0.045 0.000 0.189 149 N C 0.068 175.739 175.510 0.269 0.000 1.113 149 N CA 0.655 53.834 53.050 0.215 0.000 0.858 149 N CB 0.454 39.003 38.487 0.105 0.000 0.970 149 N HN 0.043 nan 8.380 nan 0.000 0.471 150 M N 0.008 119.767 119.600 0.265 0.000 2.716 150 M HA 0.485 4.992 4.480 0.045 0.000 0.307 150 M C -0.022 176.534 176.300 0.426 0.000 1.223 150 M CA -0.939 54.551 55.300 0.316 0.000 0.871 150 M CB 2.003 34.793 32.600 0.318 0.000 1.739 150 M HN -0.393 nan 8.290 nan 0.000 0.475 154 T N -1.840 112.752 114.554 0.063 0.000 2.864 154 T HA 0.548 4.925 4.350 0.045 0.000 0.289 154 T C -0.703 174.107 174.700 0.184 0.000 1.082 154 T CA -1.124 61.084 62.100 0.180 0.000 1.009 154 T CB 2.122 70.958 68.868 -0.053 0.000 1.234 154 T HN 0.610 nan 8.240 nan 0.000 0.526 155 K N 0.517 121.051 120.400 0.223 0.000 2.319 155 K HA 0.330 4.677 4.320 0.045 0.000 0.265 155 K C -0.435 176.179 176.600 0.022 0.000 1.000 155 K CA -0.755 55.640 56.287 0.181 0.000 0.943 155 K CB 0.665 33.264 32.500 0.166 0.000 0.950 155 K HN 0.697 nan 8.250 nan 0.000 0.485 156 K N 1.329 121.706 120.400 -0.038 0.000 2.358 156 K HA 0.244 4.591 4.320 0.045 0.000 0.260 156 K C 0.349 176.922 176.600 -0.046 0.000 0.956 156 K CA 0.192 56.443 56.287 -0.059 0.000 0.834 156 K CB 1.098 33.535 32.500 -0.105 0.000 1.102 156 K HN 0.922 nan 8.250 nan 0.000 0.431 157 G N 2.758 111.539 108.800 -0.032 0.000 3.181 157 G HA2 -0.402 3.586 3.960 0.045 0.000 0.322 157 G HA3 -0.402 3.586 3.960 0.045 0.000 0.322 157 G C 0.408 175.298 174.900 -0.015 0.000 1.246 157 G CA 0.902 45.987 45.100 -0.024 0.000 0.989 157 G HN 1.041 nan 8.290 nan 0.000 0.607 158 S N -0.056 115.638 115.700 -0.010 0.000 2.993 158 S HA 0.435 4.933 4.470 0.045 0.000 0.257 158 S C -0.105 174.508 174.600 0.022 0.000 0.997 158 S CA 0.603 58.806 58.200 0.004 0.000 1.191 158 S CB -0.001 63.200 63.200 0.001 0.000 1.143 158 S HN 0.876 nan 8.310 nan 0.000 0.655 159 N N 0.716 119.425 118.700 0.015 0.000 2.272 159 N HA 0.490 5.258 4.740 0.045 0.000 0.305 159 N C -1.894 173.653 175.510 0.061 0.000 1.103 159 N CA -0.695 52.377 53.050 0.036 0.000 0.791 159 N CB 1.522 40.007 38.487 -0.003 0.000 1.356 159 N HN 0.343 nan 8.380 nan 0.000 0.486 160 Y N 1.845 122.139 120.300 -0.011 0.000 2.686 160 Y HA 0.425 5.002 4.550 0.045 0.000 0.331 160 Y C -2.613 173.312 175.900 0.043 0.000 0.996 160 Y CA -2.063 56.062 58.100 0.042 0.000 1.293 160 Y CB 0.791 39.331 38.460 0.134 0.000 1.092 160 Y HN 0.496 nan 8.280 nan 0.000 0.524 161 P HA 0.090 nan 4.420 nan 0.000 0.274 161 P C -0.004 177.447 177.300 0.253 0.000 1.256 161 P CA -0.396 62.745 63.100 0.068 0.000 0.795 161 P CB 1.121 32.770 31.700 -0.086 0.000 1.038 162 I N 0.282 120.973 120.570 0.200 0.000 2.775 162 I HA 0.078 4.275 4.170 0.045 0.000 0.290 162 I C -0.066 176.215 176.117 0.273 0.000 1.203 162 I CA -0.007 61.423 61.300 0.216 0.000 1.433 162 I CB 0.347 38.434 38.000 0.145 0.000 1.354 162 I HN 0.315 nan 8.210 nan 0.000 0.579 163 A N 8.613 131.559 122.820 0.211 0.000 2.280 163 A HA 0.390 4.738 4.320 0.045 0.000 0.320 163 A C -0.302 177.464 177.584 0.303 0.000 1.366 163 A CA -0.551 51.581 52.037 0.158 0.000 0.938 163 A CB 0.239 19.019 19.000 -0.367 0.000 1.157 163 A HN 0.725 nan 8.150 nan 0.000 0.536 164 K N 3.351 123.973 120.400 0.370 0.000 2.579 164 K HA 0.573 4.920 4.320 0.045 0.000 0.250 164 K C -0.938 175.772 176.600 0.183 0.000 0.952 164 K CA -0.410 56.032 56.287 0.259 0.000 0.857 164 K CB 0.972 33.572 32.500 0.167 0.000 1.123 164 K HN 0.823 nan 8.250 nan 0.000 0.433 165 R N 1.226 121.837 120.500 0.185 0.000 2.707 165 R HA 0.387 4.754 4.340 0.045 0.000 0.272 165 R C -1.278 175.112 176.300 0.150 0.000 1.011 165 R CA -0.815 55.291 56.100 0.011 0.000 0.893 165 R CB 2.290 32.372 30.300 -0.364 0.000 1.233 165 R HN 0.809 nan 8.270 nan 0.000 0.464 166 S N 0.447 116.201 115.700 0.089 0.000 2.632 166 S HA 0.621 5.118 4.470 0.045 0.000 0.289 166 S C -1.569 173.135 174.600 0.173 0.000 1.115 166 S CA -0.782 57.500 58.200 0.137 0.000 0.889 166 S CB 1.987 65.220 63.200 0.054 0.000 1.116 166 S HN 0.613 nan 8.310 nan 0.000 0.486 167 Y N 1.583 121.909 120.300 0.044 0.000 2.433 167 Y HA 0.568 5.144 4.550 0.044 0.000 0.337 167 Y C -1.258 174.649 175.900 0.011 0.000 1.026 167 Y CA -0.827 57.285 58.100 0.020 0.000 1.037 167 Y CB 1.677 40.163 38.460 0.042 0.000 1.245 167 Y HN 0.870 nan 8.280 nan 0.000 0.443 168 N N 4.765 122.997 118.700 -0.779 0.000 2.426 168 N HA 0.088 4.855 4.740 0.045 0.000 0.257 168 N C -1.016 173.866 175.510 -1.045 0.000 1.002 168 N CA -0.203 52.462 53.050 -0.641 0.000 0.942 168 N CB 0.685 38.995 38.487 -0.295 0.000 1.112 168 N HN 0.798 nan 8.380 nan 0.000 0.499 169 N N 2.718 121.036 118.700 -0.638 0.000 2.543 169 N HA -0.048 4.719 4.740 0.045 0.000 0.289 169 N C 0.269 175.483 175.510 -0.494 0.000 1.223 169 N CA 0.105 52.910 53.050 -0.407 0.000 1.080 169 N CB -0.199 38.205 38.487 -0.138 0.000 1.450 169 N HN 0.508 nan 8.380 nan 0.000 0.501 170 T N -1.313 112.979 114.554 -0.438 0.000 3.244 170 T HA 0.014 4.391 4.350 0.045 0.000 0.254 170 T C 1.455 175.907 174.700 -0.414 0.000 1.024 170 T CA 0.098 61.886 62.100 -0.520 0.000 0.920 170 T CB -0.427 68.392 68.868 -0.082 0.000 1.042 170 T HN 0.300 nan 8.240 nan 0.000 0.572 171 S N 0.412 115.926 115.700 -0.311 0.000 2.496 171 S HA 0.360 4.857 4.470 0.045 0.000 0.224 171 S C 2.121 176.621 174.600 -0.167 0.000 0.996 171 S CA 0.602 58.715 58.200 -0.144 0.000 0.927 171 S CB -0.682 62.492 63.200 -0.043 0.000 0.774 171 S HN 1.173 nan 8.310 nan 0.000 0.524 172 G N 0.249 108.851 108.800 -0.330 0.000 2.241 172 G HA2 -0.208 3.779 3.960 0.045 0.000 0.244 172 G HA3 -0.208 3.779 3.960 0.045 0.000 0.244 172 G C -0.166 174.661 174.900 -0.121 0.000 0.998 172 G CA 0.225 45.204 45.100 -0.202 0.000 0.621 172 G HN 0.629 nan 8.290 nan 0.000 0.519 173 E N 0.053 120.192 120.200 -0.102 0.000 2.336 173 E HA 0.523 4.901 4.350 0.045 0.000 0.267 173 E C -0.183 176.391 176.600 -0.044 0.000 0.906 173 E CA -0.922 55.457 56.400 -0.035 0.000 0.781 173 E CB 1.166 30.889 29.700 0.039 0.000 1.261 173 E HN 0.398 nan 8.360 nan 0.000 0.436 174 Q N 1.009 120.809 119.800 0.000 0.000 2.386 174 Q HA 0.128 4.495 4.340 0.045 0.000 0.282 174 Q C -0.482 175.549 176.000 0.052 0.000 1.050 174 Q CA 0.727 56.549 55.803 0.032 0.000 0.918 174 Q CB 0.607 29.388 28.738 0.071 0.000 1.266 174 Q HN 0.357 nan 8.270 nan 0.000 0.423 175 M N 2.839 122.491 119.600 0.087 0.000 2.259 175 M HA 0.359 4.866 4.480 0.045 0.000 0.304 175 M C -1.816 174.600 176.300 0.193 0.000 1.019 175 M CA -1.143 54.222 55.300 0.108 0.000 0.922 175 M CB 1.212 33.877 32.600 0.108 0.000 1.600 175 M HN 0.604 nan 8.290 nan 0.000 0.433 176 L N 6.890 128.247 121.223 0.224 0.000 2.290 176 L HA 0.640 5.007 4.340 0.045 0.000 0.284 176 L C -1.625 175.481 176.870 0.392 0.000 1.078 176 L CA 0.187 55.229 54.840 0.336 0.000 0.815 176 L CB 0.672 42.915 42.059 0.306 0.000 1.162 176 L HN 0.703 nan 8.230 nan 0.000 0.435 177 I N 6.410 127.253 120.570 0.455 0.000 2.499 177 I HA 0.420 4.617 4.170 0.045 0.000 0.288 177 I C -0.743 175.730 176.117 0.593 0.000 1.048 177 I CA -0.459 61.125 61.300 0.473 0.000 1.062 177 I CB 1.960 40.228 38.000 0.446 0.000 1.238 177 I HN 0.542 nan 8.210 nan 0.000 0.426 178 I N 5.078 125.960 120.570 0.519 0.000 2.603 178 I HA 0.533 4.731 4.170 0.045 0.000 0.300 178 I C -0.993 175.442 176.117 0.530 0.000 1.017 178 I CA -0.465 61.081 61.300 0.411 0.000 1.098 178 I CB 1.917 40.059 38.000 0.237 0.000 1.279 178 I HN 0.685 nan 8.210 nan 0.000 0.437 179 W N 3.657 125.128 121.300 0.285 0.000 3.018 179 W HA 0.905 5.593 4.660 0.047 0.000 0.352 179 W C -0.895 175.766 176.519 0.237 0.000 1.230 179 W CA -0.886 56.626 57.345 0.280 0.000 1.162 179 W CB 0.861 30.543 29.460 0.369 0.000 1.483 179 W HN 0.613 nan 8.180 nan 0.000 0.584 180 G N 0.415 109.351 108.800 0.227 0.000 2.708 180 G HA2 0.675 4.662 3.960 0.045 0.000 0.289 180 G HA3 0.675 4.662 3.960 0.045 0.000 0.289 180 G C -2.403 172.403 174.900 -0.156 0.000 1.416 180 G CA -1.110 43.805 45.100 -0.308 0.000 0.829 180 G HN 1.050 nan 8.290 nan 0.000 0.480 181 I N -0.358 120.007 120.570 -0.341 0.000 2.647 181 I HA 0.583 4.780 4.170 0.045 0.000 0.295 181 I C -1.146 174.711 176.117 -0.434 0.000 1.078 181 I CA -1.104 60.010 61.300 -0.309 0.000 1.048 181 I CB 2.320 40.152 38.000 -0.279 0.000 1.239 181 I HN 0.701 nan 8.210 nan 0.000 0.421 182 H N 6.051 124.859 119.070 -0.437 0.000 2.489 182 H HA 0.454 5.037 4.556 0.046 0.000 0.322 182 H C -1.245 173.888 175.328 -0.326 0.000 1.091 182 H CA -0.195 55.675 56.048 -0.297 0.000 1.291 182 H CB 0.747 30.437 29.762 -0.120 0.000 1.436 182 H HN 0.448 nan 8.280 nan 0.000 0.480 183 H N 6.743 125.499 119.070 -0.523 0.000 2.661 183 H HA 0.232 4.815 4.556 0.045 0.000 0.290 183 H C -2.343 172.668 175.328 -0.528 0.000 1.082 183 H CA -2.019 53.794 56.048 -0.391 0.000 1.234 183 H CB 0.899 30.563 29.762 -0.162 0.000 1.387 183 H HN 0.620 nan 8.280 nan 0.000 0.476 184 P HA 0.077 nan 4.420 nan 0.000 0.273 184 P C 0.623 177.931 177.300 0.013 0.000 1.250 184 P CA -0.231 62.804 63.100 -0.108 0.000 0.793 184 P CB 1.241 32.985 31.700 0.074 0.000 1.011 185 N N -0.231 118.512 118.700 0.071 0.000 2.331 185 N HA -0.070 4.697 4.740 0.045 0.000 0.180 185 N C -0.272 175.262 175.510 0.040 0.000 1.019 185 N CA 0.955 54.040 53.050 0.059 0.000 0.881 185 N CB -0.159 38.370 38.487 0.071 0.000 0.972 185 N HN 0.614 nan 8.380 nan 0.000 0.435 186 D N -2.940 117.485 120.400 0.041 0.000 2.807 186 D HA 0.091 4.759 4.640 0.045 0.000 0.279 186 D C -0.702 175.618 176.300 0.033 0.000 1.247 186 D CA -0.638 53.381 54.000 0.031 0.000 0.749 186 D CB 0.221 41.037 40.800 0.026 0.000 1.264 186 D HN -0.340 nan 8.370 nan 0.000 0.421 187 D N -0.168 120.248 120.400 0.026 0.000 2.182 187 D HA -0.054 4.613 4.640 0.045 0.000 0.201 187 D C 1.974 178.288 176.300 0.023 0.000 0.986 187 D CA 2.001 56.016 54.000 0.026 0.000 0.847 187 D CB -0.353 40.458 40.800 0.019 0.000 0.942 187 D HN 0.519 nan 8.370 nan 0.000 0.467 188 A N 0.686 123.517 122.820 0.018 0.000 1.898 188 A HA -0.196 4.151 4.320 0.045 0.000 0.216 188 A C 2.125 179.712 177.584 0.005 0.000 1.181 188 A CA 1.618 53.661 52.037 0.010 0.000 0.620 188 A CB -0.501 18.504 19.000 0.008 0.000 0.819 188 A HN 0.256 nan 8.150 nan 0.000 0.442 189 E N -0.723 119.487 120.200 0.017 0.000 2.106 189 E HA -0.272 4.105 4.350 0.045 0.000 0.192 189 E C 2.145 178.744 176.600 -0.001 0.000 0.984 189 E CA 1.321 57.727 56.400 0.011 0.000 0.806 189 E CB -0.122 29.609 29.700 0.051 0.000 0.750 189 E HN 0.609 nan 8.360 nan 0.000 0.458 190 Q N 1.107 120.937 119.800 0.050 0.000 2.077 190 Q HA -0.205 4.162 4.340 0.045 0.000 0.206 190 Q C 2.034 178.062 176.000 0.047 0.000 0.989 190 Q CA 2.109 57.978 55.803 0.110 0.000 0.853 190 Q CB -0.085 28.715 28.738 0.104 0.000 0.907 190 Q HN 0.202 nan 8.270 nan 0.000 0.418 191 R N -0.996 119.512 120.500 0.012 0.000 2.075 191 R HA -0.054 4.313 4.340 0.045 0.000 0.232 191 R C 2.411 178.685 176.300 -0.044 0.000 1.126 191 R CA 1.643 57.740 56.100 -0.005 0.000 0.963 191 R CB -0.534 29.767 30.300 0.001 0.000 0.858 191 R HN 0.310 nan 8.270 nan 0.000 0.435 192 T N 1.812 116.327 114.554 -0.065 0.000 2.684 192 T HA -0.097 4.280 4.350 0.045 0.000 0.267 192 T C 1.895 176.490 174.700 -0.175 0.000 1.036 192 T CA 1.150 63.195 62.100 -0.092 0.000 1.148 192 T CB -0.086 68.736 68.868 -0.077 0.000 0.863 192 T HN 0.134 nan 8.240 nan 0.000 0.436 193 L N -1.176 119.842 121.223 -0.343 0.000 2.127 193 L HA 0.054 4.421 4.340 0.045 0.000 0.203 193 L C 1.633 178.133 176.870 -0.616 0.000 1.080 193 L CA 1.324 55.757 54.840 -0.678 0.000 0.768 193 L CB -0.229 41.012 42.059 -1.364 0.000 0.924 193 L HN 0.331 nan 8.230 nan 0.000 0.444 194 Y N -2.033 118.250 120.300 -0.028 0.000 2.527 194 Y HA 0.200 4.777 4.550 0.046 0.000 0.247 194 Y C 1.474 177.319 175.900 -0.092 0.000 1.138 194 Y CA -0.390 57.636 58.100 -0.123 0.000 1.228 194 Y CB 0.315 38.549 38.460 -0.377 0.000 1.252 194 Y HN 0.016 nan 8.280 nan 0.000 0.531 195 Q N 0.279 120.107 119.800 0.047 0.000 2.234 195 Q HA -0.256 4.111 4.340 0.045 0.000 0.178 195 Q C -0.500 175.516 176.000 0.026 0.000 2.907 195 Q CA 2.196 58.023 55.803 0.040 0.000 0.208 195 Q CB -1.352 27.429 28.738 0.071 0.000 0.209 195 Q HN 0.497 nan 8.270 nan 0.000 0.389 196 N N 0.309 119.014 118.700 0.010 0.000 2.513 196 N HA 0.394 5.161 4.740 0.045 0.000 0.274 196 N C -0.175 175.325 175.510 -0.017 0.000 1.189 196 N CA 0.362 53.405 53.050 -0.012 0.000 0.975 196 N CB 1.066 39.528 38.487 -0.042 0.000 1.157 196 N HN 0.192 nan 8.380 nan 0.000 0.465 197 V N -0.427 119.482 119.914 -0.008 0.000 3.096 197 V HA 0.589 4.737 4.120 0.045 0.000 0.319 197 V C 1.116 177.202 176.094 -0.014 0.000 1.082 197 V CA -0.327 61.969 62.300 -0.005 0.000 1.022 197 V CB 1.164 32.992 31.823 0.009 0.000 1.103 197 V HN 0.962 nan 8.190 nan 0.000 0.455 198 G N 1.650 110.446 108.800 -0.007 0.000 2.272 198 G HA2 -0.198 3.789 3.960 0.045 0.000 0.280 198 G HA3 -0.198 3.789 3.960 0.045 0.000 0.280 198 G C 0.152 175.057 174.900 0.010 0.000 1.067 198 G CA 0.415 45.522 45.100 0.012 0.000 0.902 198 G HN 1.165 nan 8.290 nan 0.000 0.500 199 T N -2.036 112.484 114.554 -0.057 0.000 2.849 199 T HA 0.825 5.202 4.350 0.045 0.000 0.276 199 T C -0.096 174.577 174.700 -0.046 0.000 0.971 199 T CA -0.026 61.981 62.100 -0.154 0.000 0.949 199 T CB 2.040 70.718 68.868 -0.317 0.000 1.093 199 T HN 1.619 nan 8.240 nan 0.000 0.545 200 Y N -2.773 117.465 120.300 -0.104 0.000 2.609 200 Y HA 0.703 5.280 4.550 0.045 0.000 0.336 200 Y C -1.866 173.990 175.900 -0.073 0.000 1.129 200 Y CA -1.793 56.264 58.100 -0.072 0.000 1.040 200 Y CB 0.816 39.255 38.460 -0.035 0.000 1.310 200 Y HN 0.489 nan 8.280 nan 0.000 0.460 201 V N 2.399 122.415 119.914 0.170 0.000 2.407 201 V HA 0.551 4.698 4.120 0.045 0.000 0.291 201 V C -0.579 175.637 176.094 0.203 0.000 1.018 201 V CA -0.487 61.895 62.300 0.138 0.000 0.842 201 V CB 1.253 33.129 31.823 0.089 0.000 0.996 201 V HN 0.844 nan 8.190 nan 0.000 0.426 202 S N 3.621 119.439 115.700 0.198 0.000 2.454 202 S HA 0.791 5.288 4.470 0.045 0.000 0.306 202 S C -0.493 174.022 174.600 -0.140 0.000 1.100 202 S CA -0.486 57.744 58.200 0.051 0.000 1.087 202 S CB 1.806 65.051 63.200 0.075 0.000 1.019 202 S HN 0.473 nan 8.310 nan 0.000 0.480 203 V N 2.165 121.900 119.914 -0.298 0.000 2.638 203 V HA 0.877 5.024 4.120 0.045 0.000 0.306 203 V C 0.290 176.136 176.094 -0.414 0.000 1.052 203 V CA -0.599 61.325 62.300 -0.627 0.000 0.885 203 V CB 1.887 32.955 31.823 -1.258 0.000 0.999 203 V HN 0.945 nan 8.190 nan 0.000 0.424 204 G N 1.725 110.288 108.800 -0.394 0.000 2.701 204 G HA2 0.729 4.717 3.960 0.045 0.000 0.300 204 G HA3 0.729 4.717 3.960 0.045 0.000 0.300 204 G C -0.527 174.249 174.900 -0.208 0.000 1.410 204 G CA 0.101 45.063 45.100 -0.230 0.000 1.014 204 G HN 0.866 nan 8.290 nan 0.000 0.509 205 T N -1.890 112.584 114.554 -0.134 0.000 2.678 205 T HA 0.528 4.905 4.350 0.045 0.000 0.260 205 T C 1.417 176.089 174.700 -0.048 0.000 0.932 205 T CA 0.156 62.207 62.100 -0.083 0.000 1.043 205 T CB 1.203 70.040 68.868 -0.051 0.000 1.413 205 T HN 0.202 nan 8.240 nan 0.000 0.568 206 S N 0.418 116.105 115.700 -0.022 0.000 2.453 206 S HA 0.038 4.535 4.470 0.045 0.000 0.231 206 S C 1.804 176.400 174.600 -0.006 0.000 1.005 206 S CA 1.421 59.616 58.200 -0.009 0.000 0.949 206 S CB -0.565 62.639 63.200 0.008 0.000 0.774 206 S HN 0.956 nan 8.310 nan 0.000 0.510 207 T N -1.811 112.740 114.554 -0.005 0.000 2.969 207 T HA 0.381 4.759 4.350 0.045 0.000 0.258 207 T C 0.001 174.696 174.700 -0.009 0.000 0.962 207 T CA -0.397 61.703 62.100 -0.000 0.000 0.903 207 T CB -0.086 68.791 68.868 0.014 0.000 1.177 207 T HN 0.160 nan 8.240 nan 0.000 0.511 208 L N 2.337 123.548 121.223 -0.020 0.000 2.317 208 L HA 0.819 5.186 4.340 0.045 0.000 0.281 208 L C -1.323 175.519 176.870 -0.047 0.000 1.024 208 L CA -0.593 54.231 54.840 -0.026 0.000 0.810 208 L CB 1.807 43.857 42.059 -0.014 0.000 1.240 208 L HN 0.149 nan 8.230 nan 0.000 0.427 209 N N 3.352 122.032 118.700 -0.034 0.000 2.540 209 N HA 0.435 5.203 4.740 0.045 0.000 0.275 209 N C -1.660 173.838 175.510 -0.020 0.000 1.053 209 N CA -0.557 52.465 53.050 -0.046 0.000 0.876 209 N CB 1.070 39.532 38.487 -0.042 0.000 1.284 209 N HN 0.663 nan 8.380 nan 0.000 0.518 210 K N 2.060 122.451 120.400 -0.015 0.000 2.443 210 K HA 0.553 4.900 4.320 0.045 0.000 0.252 210 K C -1.421 175.214 176.600 0.057 0.000 0.933 210 K CA -0.769 55.552 56.287 0.056 0.000 0.792 210 K CB 1.468 34.076 32.500 0.181 0.000 1.185 210 K HN 0.458 nan 8.250 nan 0.000 0.425 211 R N 2.543 123.081 120.500 0.063 0.000 2.621 211 R HA 0.551 4.918 4.340 0.045 0.000 0.292 211 R C -1.294 175.068 176.300 0.104 0.000 0.969 211 R CA -0.548 55.596 56.100 0.073 0.000 0.887 211 R CB 1.849 32.152 30.300 0.005 0.000 1.180 211 R HN 0.813 nan 8.270 nan 0.000 0.450 212 S N 4.631 120.411 115.700 0.134 0.000 2.536 212 S HA 0.570 5.067 4.470 0.045 0.000 0.298 212 S C -0.198 174.461 174.600 0.098 0.000 1.083 212 S CA -0.877 57.391 58.200 0.113 0.000 0.995 212 S CB 1.469 64.736 63.200 0.112 0.000 1.058 212 S HN 0.604 nan 8.310 nan 0.000 0.488 213 I N -1.264 119.361 120.570 0.092 0.000 2.846 213 I HA 0.691 4.888 4.170 0.045 0.000 0.307 213 I C -3.126 173.042 176.117 0.085 0.000 1.053 213 I CA -3.219 58.125 61.300 0.075 0.000 1.050 213 I CB 1.599 39.645 38.000 0.076 0.000 1.239 213 I HN 0.263 nan 8.210 nan 0.000 0.439 214 P HA 0.171 nan 4.420 nan 0.000 0.268 214 P C -1.253 176.160 177.300 0.187 0.000 1.204 214 P CA 0.151 63.302 63.100 0.086 0.000 0.768 214 P CB 0.410 32.095 31.700 -0.025 0.000 0.842 215 E N 2.709 123.118 120.200 0.347 0.000 2.207 215 E HA 0.321 4.698 4.350 0.045 0.000 0.250 215 E C -0.421 176.176 176.600 -0.004 0.000 0.890 215 E CA -0.404 56.016 56.400 0.033 0.000 0.749 215 E CB 0.888 30.489 29.700 -0.166 0.000 1.193 215 E HN 0.385 nan 8.360 nan 0.000 0.423 216 I N 2.644 123.224 120.570 0.016 0.000 2.365 216 I HA 0.522 4.720 4.170 0.045 0.000 0.291 216 I C 0.112 176.225 176.117 -0.007 0.000 1.004 216 I CA -0.177 61.130 61.300 0.011 0.000 1.311 216 I CB 1.212 39.225 38.000 0.022 0.000 1.401 216 I HN 0.474 nan 8.210 nan 0.000 0.491 217 A N 3.930 126.745 122.820 -0.008 0.000 2.606 217 A HA 0.669 5.016 4.320 0.045 0.000 0.293 217 A C -0.624 176.962 177.584 0.002 0.000 1.082 217 A CA -0.581 51.450 52.037 -0.009 0.000 0.685 217 A CB 1.422 20.406 19.000 -0.026 0.000 1.284 217 A HN 0.517 nan 8.150 nan 0.000 0.408 218 T N 2.027 116.584 114.554 0.004 0.000 2.761 218 T HA 0.542 4.919 4.350 0.045 0.000 0.296 218 T C -0.045 174.660 174.700 0.008 0.000 0.934 218 T CA 0.146 62.251 62.100 0.009 0.000 1.091 218 T CB -0.063 68.809 68.868 0.008 0.000 0.896 218 T HN 0.577 nan 8.240 nan 0.000 0.515 219 R N 2.945 123.453 120.500 0.013 0.000 2.771 219 R HA 0.530 4.897 4.340 0.045 0.000 0.274 219 R C -2.590 173.717 176.300 0.012 0.000 0.987 219 R CA -2.011 54.096 56.100 0.011 0.000 0.908 219 R CB 1.025 31.334 30.300 0.015 0.000 1.213 219 R HN 0.419 nan 8.270 nan 0.000 0.468 220 P HA 0.090 nan 4.420 nan 0.000 0.272 220 P C -1.023 176.279 177.300 0.003 0.000 1.240 220 P CA -0.353 62.750 63.100 0.006 0.000 0.791 220 P CB 0.765 32.468 31.700 0.006 0.000 0.978 221 K N 0.344 120.743 120.400 -0.002 0.000 2.298 221 K HA 0.387 4.734 4.320 0.045 0.000 0.280 221 K C -0.476 176.112 176.600 -0.020 0.000 1.032 221 K CA -0.535 55.744 56.287 -0.014 0.000 0.958 221 K CB 0.747 33.238 32.500 -0.014 0.000 0.978 221 K HN 0.170 nan 8.250 nan 0.000 0.472 222 V N 3.895 123.786 119.914 -0.038 0.000 2.487 222 V HA 0.098 4.245 4.120 0.045 0.000 0.298 222 V C -0.164 175.887 176.094 -0.071 0.000 1.028 222 V CA -0.987 61.291 62.300 -0.037 0.000 0.860 222 V CB 1.482 33.293 31.823 -0.020 0.000 0.991 222 V HN 0.865 nan 8.190 nan 0.000 0.427 223 N N 3.862 122.532 118.700 -0.050 0.000 2.710 223 N HA -0.233 4.534 4.740 0.045 0.000 0.249 223 N C 1.177 176.645 175.510 -0.071 0.000 1.059 223 N CA 1.694 54.710 53.050 -0.057 0.000 0.720 223 N CB -1.021 37.424 38.487 -0.069 0.000 0.983 223 N HN 1.546 nan 8.380 nan 0.000 0.544 224 G N -2.172 106.595 108.800 -0.055 0.000 2.176 224 G HA2 -0.303 3.684 3.960 0.045 0.000 0.253 224 G HA3 -0.303 3.684 3.960 0.045 0.000 0.253 224 G C -0.316 174.551 174.900 -0.056 0.000 0.979 224 G CA 0.425 45.498 45.100 -0.045 0.000 0.641 224 G HN 0.420 nan 8.290 nan 0.000 0.530 225 Q N -0.439 119.302 119.800 -0.099 0.000 2.353 225 Q HA 0.617 4.984 4.340 0.045 0.000 0.268 225 Q C 1.126 177.091 176.000 -0.059 0.000 1.045 225 Q CA -0.047 55.692 55.803 -0.108 0.000 0.811 225 Q CB 1.423 29.971 28.738 -0.316 0.000 1.305 225 Q HN 0.362 nan 8.270 nan 0.000 0.447 226 G N 1.595 110.399 108.800 0.006 0.000 2.494 226 G HA2 0.025 4.012 3.960 0.045 0.000 0.216 226 G HA3 0.025 4.012 3.960 0.045 0.000 0.216 226 G C 0.673 175.619 174.900 0.077 0.000 1.140 226 G CA 0.481 45.600 45.100 0.033 0.000 0.801 226 G HN 0.577 nan 8.290 nan 0.000 0.536 227 G N -0.308 108.583 108.800 0.152 0.000 2.634 227 G HA2 0.501 4.488 3.960 0.045 0.000 0.255 227 G HA3 0.501 4.488 3.960 0.045 0.000 0.255 227 G C -0.338 174.773 174.900 0.351 0.000 1.205 227 G CA -0.477 44.805 45.100 0.303 0.000 0.884 227 G HN 0.184 nan 8.290 nan 0.000 0.549 228 R N -0.407 120.337 120.500 0.407 0.000 2.771 228 R HA 0.463 4.830 4.340 0.045 0.000 0.274 228 R C -0.818 175.758 176.300 0.459 0.000 0.987 228 R CA -0.796 55.569 56.100 0.442 0.000 0.908 228 R CB 2.003 32.452 30.300 0.249 0.000 1.213 228 R HN 0.519 nan 8.270 nan 0.000 0.468 229 M N 1.141 120.987 119.600 0.409 0.000 2.321 229 M HA 0.339 4.847 4.480 0.045 0.000 0.315 229 M C -0.361 175.856 176.300 -0.140 0.000 1.052 229 M CA -0.464 54.867 55.300 0.052 0.000 0.936 229 M CB 2.626 35.221 32.600 -0.007 0.000 1.639 229 M HN 0.442 nan 8.290 nan 0.000 0.433 230 E N 3.301 123.306 120.200 -0.326 0.000 2.165 230 E HA 0.493 4.870 4.350 0.045 0.000 0.266 230 E C -1.781 174.491 176.600 -0.546 0.000 0.889 230 E CA -0.411 55.854 56.400 -0.226 0.000 0.756 230 E CB 1.154 30.897 29.700 0.072 0.000 1.131 230 E HN 0.456 nan 8.360 nan 0.000 0.411 231 F N 1.810 121.560 119.950 -0.334 0.000 2.432 231 F HA 0.481 5.034 4.527 0.042 0.000 0.329 231 F C 0.436 175.748 175.800 -0.814 0.000 1.076 231 F CA -0.343 57.248 58.000 -0.682 0.000 1.018 231 F CB 2.204 40.577 39.000 -1.044 0.000 1.201 231 F HN 0.319 nan 8.300 nan 0.000 0.489 232 S N 1.204 116.400 115.700 -0.839 0.000 2.661 232 S HA 0.615 5.112 4.470 0.045 0.000 0.285 232 S C -1.722 172.336 174.600 -0.903 0.000 1.138 232 S CA -0.769 56.915 58.200 -0.859 0.000 0.855 232 S CB 2.305 64.881 63.200 -1.039 0.000 1.136 232 S HN 0.686 nan 8.310 nan 0.000 0.484 233 W N -0.018 120.932 121.300 -0.583 0.000 3.075 233 W HA 0.783 5.465 4.660 0.038 0.000 0.334 233 W C -1.322 175.284 176.519 0.146 0.000 1.243 233 W CA -0.666 56.576 57.345 -0.171 0.000 1.170 233 W CB 0.834 30.373 29.460 0.131 0.000 1.452 233 W HN 0.685 nan 8.180 nan 0.000 0.572 234 T N 0.918 115.784 114.554 0.521 0.000 2.816 234 T HA 0.555 4.932 4.350 0.045 0.000 0.299 234 T C -1.785 173.213 174.700 0.497 0.000 1.230 234 T CA -0.696 61.584 62.100 0.301 0.000 1.007 234 T CB 1.850 70.886 68.868 0.280 0.000 1.289 234 T HN 0.481 nan 8.240 nan 0.000 0.508 235 L N 3.467 124.909 121.223 0.364 0.000 2.264 235 L HA 0.527 4.894 4.340 0.045 0.000 0.287 235 L C -0.730 176.263 176.870 0.207 0.000 1.039 235 L CA -0.902 54.132 54.840 0.322 0.000 0.829 235 L CB 1.108 43.357 42.059 0.318 0.000 1.211 235 L HN 0.509 nan 8.230 nan 0.000 0.427 236 L N 5.021 126.359 121.223 0.192 0.000 2.278 236 L HA 0.245 4.612 4.340 0.045 0.000 0.287 236 L C 0.373 177.294 176.870 0.084 0.000 1.072 236 L CA 0.107 55.025 54.840 0.130 0.000 0.819 236 L CB 0.495 42.647 42.059 0.154 0.000 1.176 236 L HN 0.431 nan 8.230 nan 0.000 0.435 237 E N 2.282 122.518 120.200 0.060 0.000 2.408 237 E HA 0.117 4.494 4.350 0.045 0.000 0.259 237 E C 0.080 176.661 176.600 -0.033 0.000 1.110 237 E CA 0.008 56.428 56.400 0.035 0.000 0.929 237 E CB 0.247 29.979 29.700 0.054 0.000 0.971 237 E HN 0.719 nan 8.360 nan 0.000 0.438 238 T N -1.452 113.044 114.554 -0.096 0.000 2.933 238 T HA -0.085 4.293 4.350 0.045 0.000 0.306 238 T C 0.234 174.782 174.700 -0.254 0.000 1.045 238 T CA -0.015 61.868 62.100 -0.362 0.000 1.143 238 T CB -0.168 68.457 68.868 -0.405 0.000 1.003 238 T HN 0.744 nan 8.240 nan 0.000 0.540 239 W N -0.832 120.455 121.300 -0.023 0.000 3.207 239 W HA -0.197 4.491 4.660 0.046 0.000 0.291 239 W C 0.208 176.697 176.519 -0.051 0.000 1.105 239 W CA 0.680 57.998 57.345 -0.046 0.000 0.612 239 W CB -2.075 27.366 29.460 -0.032 0.000 2.140 239 W HN 0.864 nan 8.180 nan 0.000 1.420 240 D N -0.119 120.314 120.400 0.055 0.000 2.387 240 D HA 0.595 5.262 4.640 0.045 0.000 0.255 240 D C -0.267 176.018 176.300 -0.024 0.000 1.081 240 D CA -0.499 53.520 54.000 0.033 0.000 0.994 240 D CB 1.616 42.434 40.800 0.029 0.000 1.127 240 D HN -0.211 nan 8.370 nan 0.000 0.513 241 V N 2.251 122.149 119.914 -0.026 0.000 2.628 241 V HA 0.393 4.540 4.120 0.045 0.000 0.306 241 V C 0.028 176.096 176.094 -0.042 0.000 1.045 241 V CA -0.887 61.383 62.300 -0.050 0.000 0.905 241 V CB 1.738 33.534 31.823 -0.046 0.000 0.997 241 V HN 0.497 nan 8.190 nan 0.000 0.436 242 I N 4.514 125.073 120.570 -0.019 0.000 2.336 242 I HA 0.442 4.639 4.170 0.045 0.000 0.292 242 I C -0.266 175.761 176.117 -0.150 0.000 0.991 242 I CA -0.163 61.067 61.300 -0.117 0.000 1.227 242 I CB 0.702 38.643 38.000 -0.099 0.000 1.366 242 I HN 0.593 nan 8.210 nan 0.000 0.466 243 N N 7.528 126.070 118.700 -0.264 0.000 2.424 243 N HA 0.341 5.109 4.740 0.045 0.000 0.271 243 N C -1.447 173.829 175.510 -0.390 0.000 0.985 243 N CA -0.260 52.677 53.050 -0.188 0.000 0.921 243 N CB 1.443 39.863 38.487 -0.111 0.000 1.149 243 N HN 0.354 nan 8.380 nan 0.000 0.492 244 F N 0.911 120.838 119.950 -0.037 0.000 2.408 244 F HA 0.307 4.861 4.527 0.045 0.000 0.344 244 F C 0.775 176.596 175.800 0.035 0.000 1.112 244 F CA -0.501 57.475 58.000 -0.040 0.000 1.096 244 F CB 1.409 40.435 39.000 0.045 0.000 1.129 244 F HN 0.305 nan 8.300 nan 0.000 0.486 245 E N 2.003 122.308 120.200 0.176 0.000 2.317 245 E HA 0.429 4.806 4.350 0.045 0.000 0.270 245 E C -1.570 175.131 176.600 0.168 0.000 0.899 245 E CA -0.344 56.168 56.400 0.186 0.000 0.814 245 E CB 1.506 31.309 29.700 0.172 0.000 1.296 245 E HN 0.517 nan 8.360 nan 0.000 0.404 246 S N 1.898 117.636 115.700 0.063 0.000 2.540 246 S HA 0.322 4.819 4.470 0.045 0.000 0.275 246 S C 0.314 174.783 174.600 -0.217 0.000 1.123 246 S CA -0.295 57.817 58.200 -0.147 0.000 0.907 246 S CB 1.488 64.633 63.200 -0.090 0.000 1.081 246 S HN 0.511 nan 8.310 nan 0.000 0.476 247 T N 0.571 114.767 114.554 -0.596 0.000 3.122 247 T HA 0.583 4.960 4.350 0.045 0.000 0.250 247 T C 0.863 175.244 174.700 -0.531 0.000 1.067 247 T CA 0.222 62.083 62.100 -0.399 0.000 0.966 247 T CB -0.242 68.311 68.868 -0.524 0.000 1.002 247 T HN 1.405 nan 8.240 nan 0.000 0.542 248 G N 0.535 108.924 108.800 -0.684 0.000 2.350 248 G HA2 0.317 4.305 3.960 0.045 0.000 0.305 248 G HA3 0.317 4.305 3.960 0.045 0.000 0.305 248 G C -0.292 174.080 174.900 -0.879 0.000 1.479 248 G CA -0.350 44.021 45.100 -1.215 0.000 0.949 248 G HN -0.008 nan 8.290 nan 0.000 0.651 249 N N -2.275 115.664 118.700 -1.269 0.000 2.980 249 N HA -0.186 4.581 4.740 0.045 0.000 0.219 249 N C 0.681 175.915 175.510 -0.460 0.000 0.883 249 N CA 1.037 53.431 53.050 -1.094 0.000 1.018 249 N CB -0.670 37.351 38.487 -0.776 0.000 1.041 249 N HN 1.067 nan 8.380 nan 0.000 0.592 250 L N 2.904 123.940 121.223 -0.312 0.000 2.499 250 L HA 0.219 4.587 4.340 0.045 0.000 0.273 250 L C 0.078 176.865 176.870 -0.139 0.000 1.195 250 L CA 0.478 55.222 54.840 -0.159 0.000 0.882 250 L CB 0.334 42.297 42.059 -0.160 0.000 1.133 250 L HN 0.017 nan 8.230 nan 0.000 0.483 251 I N 6.292 126.843 120.570 -0.032 0.000 2.337 251 I HA 0.386 4.584 4.170 0.045 0.000 0.285 251 I C 0.404 176.590 176.117 0.115 0.000 1.041 251 I CA -0.357 60.977 61.300 0.055 0.000 1.199 251 I CB 0.341 38.434 38.000 0.155 0.000 1.370 251 I HN 0.787 nan 8.210 nan 0.000 0.470 252 A N 10.017 132.831 122.820 -0.011 0.000 2.316 252 A HA 0.778 5.126 4.320 0.045 0.000 0.284 252 A C -2.365 175.250 177.584 0.052 0.000 1.115 252 A CA -1.278 50.710 52.037 -0.082 0.000 0.812 252 A CB 0.331 19.242 19.000 -0.147 0.000 1.064 252 A HN 0.433 nan 8.150 nan 0.000 0.489 253 P HA 0.165 nan 4.420 nan 0.000 0.278 253 P C -0.133 177.167 177.300 -0.001 0.000 1.238 253 P CA -0.003 63.144 63.100 0.078 0.000 0.794 253 P CB 1.586 33.359 31.700 0.122 0.000 0.955 254 E N 1.298 121.498 120.200 0.001 0.000 2.307 254 E HA 0.019 4.396 4.350 0.045 0.000 0.195 254 E C -0.284 176.024 176.600 -0.488 0.000 0.975 254 E CA 0.259 56.526 56.400 -0.221 0.000 0.878 254 E CB 0.172 29.730 29.700 -0.237 0.000 0.845 254 E HN 0.463 nan 8.360 nan 0.000 0.488 255 Y N -1.189 118.998 120.300 -0.187 0.000 2.598 255 Y HA 0.656 5.233 4.550 0.044 0.000 0.340 255 Y C 0.548 176.205 175.900 -0.406 0.000 1.038 255 Y CA -0.762 57.129 58.100 -0.348 0.000 1.100 255 Y CB 2.127 40.310 38.460 -0.460 0.000 1.281 255 Y HN -0.078 nan 8.280 nan 0.000 0.488 256 G N 0.107 108.682 108.800 -0.376 0.000 2.730 256 G HA2 0.679 4.666 3.960 0.045 0.000 0.289 256 G HA3 0.679 4.666 3.960 0.045 0.000 0.289 256 G C -2.198 172.297 174.900 -0.676 0.000 1.341 256 G CA -0.780 44.108 45.100 -0.355 0.000 0.932 256 G HN 0.336 nan 8.290 nan 0.000 0.481 257 F N 0.668 120.510 119.950 -0.180 0.000 2.445 257 F HA 0.410 4.964 4.527 0.046 0.000 0.348 257 F C 0.544 176.100 175.800 -0.407 0.000 1.125 257 F CA -0.809 56.918 58.000 -0.455 0.000 0.983 257 F CB 2.201 40.789 39.000 -0.687 0.000 1.198 257 F HN 0.073 nan 8.300 nan 0.000 0.436 258 K N 4.347 124.590 120.400 -0.262 0.000 2.412 258 K HA 0.431 4.778 4.320 0.045 0.000 0.281 258 K C -0.622 175.846 176.600 -0.221 0.000 1.027 258 K CA 0.154 56.340 56.287 -0.168 0.000 0.989 258 K CB 1.176 33.618 32.500 -0.097 0.000 0.935 258 K HN 0.649 nan 8.250 nan 0.000 0.475 259 I N 1.124 121.666 120.570 -0.046 0.000 2.571 259 I HA 0.175 4.372 4.170 0.045 0.000 0.289 259 I C -1.308 174.848 176.117 0.066 0.000 1.115 259 I CA -0.303 61.020 61.300 0.039 0.000 1.045 259 I CB 1.944 40.033 38.000 0.147 0.000 1.238 259 I HN 0.495 nan 8.210 nan 0.000 0.424 260 S N 6.808 122.547 115.700 0.065 0.000 2.519 260 S HA 0.532 5.029 4.470 0.045 0.000 0.309 260 S C -0.913 173.677 174.600 -0.017 0.000 1.100 260 S CA -0.800 57.426 58.200 0.043 0.000 1.059 260 S CB 1.652 64.893 63.200 0.067 0.000 1.008 260 S HN 0.454 nan 8.310 nan 0.000 0.478 261 K N 1.688 122.075 120.400 -0.021 0.000 2.182 261 K HA 0.401 4.749 4.320 0.045 0.000 0.262 261 K C 0.423 176.986 176.600 -0.062 0.000 0.957 261 K CA -0.666 55.584 56.287 -0.061 0.000 0.842 261 K CB 1.648 34.128 32.500 -0.033 0.000 1.099 261 K HN 0.493 nan 8.250 nan 0.000 0.438 262 R N 1.359 121.800 120.500 -0.099 0.000 2.546 262 R HA 0.172 4.539 4.340 0.045 0.000 0.320 262 R C -0.153 176.077 176.300 -0.117 0.000 1.021 262 R CA 0.230 56.272 56.100 -0.097 0.000 1.088 262 R CB 0.303 30.536 30.300 -0.111 0.000 1.278 262 R HN 0.932 nan 8.270 nan 0.000 0.557 263 G N 0.027 108.762 108.800 -0.108 0.000 2.347 263 G HA2 -0.093 3.894 3.960 0.045 0.000 0.341 263 G HA3 -0.093 3.894 3.960 0.045 0.000 0.341 263 G C -1.278 173.544 174.900 -0.129 0.000 1.287 263 G CA -0.313 44.717 45.100 -0.116 0.000 0.984 263 G HN 0.254 nan 8.290 nan 0.000 0.526 264 S N -1.439 114.193 115.700 -0.113 0.000 2.648 264 S HA 0.931 5.428 4.470 0.045 0.000 0.305 264 S C 0.190 174.763 174.600 -0.044 0.000 1.094 264 S CA 0.692 58.810 58.200 -0.137 0.000 0.983 264 S CB 2.190 65.288 63.200 -0.171 0.000 1.101 264 S HN 2.151 nan 8.310 nan 0.000 0.514 265 S N 0.348 116.040 115.700 -0.014 0.000 4.185 265 S HA 0.933 5.431 4.470 0.045 0.000 0.278 265 S C -0.166 174.485 174.600 0.085 0.000 1.080 265 S CA -0.026 58.279 58.200 0.175 0.000 1.356 265 S CB 0.734 64.050 63.200 0.193 0.000 1.483 265 S HN 1.736 nan 8.310 nan 0.000 0.715 266 G N 0.174 109.028 108.800 0.089 0.000 2.550 266 G HA2 0.563 4.550 3.960 0.045 0.000 0.293 266 G HA3 0.563 4.550 3.960 0.045 0.000 0.293 266 G C -2.002 172.914 174.900 0.027 0.000 1.402 266 G CA -0.707 44.407 45.100 0.023 0.000 0.784 266 G HN 0.667 nan 8.290 nan 0.000 0.482 267 I N 0.793 121.345 120.570 -0.030 0.000 2.392 267 I HA 0.488 4.685 4.170 0.045 0.000 0.295 267 I C 0.075 176.170 176.117 -0.037 0.000 0.985 267 I CA -0.547 60.723 61.300 -0.050 0.000 1.221 267 I CB 1.954 39.886 38.000 -0.113 0.000 1.366 267 I HN 0.379 nan 8.210 nan 0.000 0.467 268 M N 6.494 126.088 119.600 -0.010 0.000 2.167 268 M HA 0.383 4.890 4.480 0.045 0.000 0.333 268 M C -1.179 175.084 176.300 -0.062 0.000 1.030 268 M CA -0.743 54.537 55.300 -0.033 0.000 0.963 268 M CB 0.908 33.511 32.600 0.006 0.000 1.589 268 M HN 0.336 nan 8.290 nan 0.000 0.431 269 K N 3.705 124.061 120.400 -0.073 0.000 2.284 269 K HA 0.431 4.778 4.320 0.045 0.000 0.287 269 K C -0.509 176.044 176.600 -0.078 0.000 1.081 269 K CA -0.130 56.115 56.287 -0.070 0.000 0.910 269 K CB 0.973 33.443 32.500 -0.050 0.000 1.088 269 K HN 0.814 nan 8.250 nan 0.000 0.478 270 T N 0.567 115.075 114.554 -0.078 0.000 2.827 270 T HA 0.141 4.518 4.350 0.045 0.000 0.328 270 T C -0.354 174.303 174.700 -0.071 0.000 1.598 270 T CA -0.507 61.546 62.100 -0.078 0.000 1.043 270 T CB 1.002 69.814 68.868 -0.093 0.000 1.447 270 T HN 0.431 nan 8.240 nan 0.000 0.491 271 E N 1.265 121.429 120.200 -0.060 0.000 2.489 271 E HA 0.163 4.540 4.350 0.045 0.000 0.193 271 E C 0.321 176.886 176.600 -0.058 0.000 1.057 271 E CA 0.238 56.605 56.400 -0.056 0.000 0.866 271 E CB 0.246 29.922 29.700 -0.041 0.000 0.916 271 E HN 0.464 nan 8.360 nan 0.000 0.500 272 K N 1.340 121.703 120.400 -0.060 0.000 2.258 272 K HA 0.167 4.514 4.320 0.045 0.000 0.264 272 K C 0.432 176.994 176.600 -0.063 0.000 1.007 272 K CA 0.141 56.395 56.287 -0.054 0.000 0.941 272 K CB 0.726 33.195 32.500 -0.052 0.000 0.966 272 K HN -0.019 nan 8.250 nan 0.000 0.480 273 T N -0.745 113.775 114.554 -0.056 0.000 2.912 273 T HA 0.319 4.696 4.350 0.045 0.000 0.288 273 T C -0.289 174.377 174.700 -0.057 0.000 1.030 273 T CA -1.085 60.974 62.100 -0.068 0.000 1.020 273 T CB 1.134 69.963 68.868 -0.065 0.000 1.056 273 T HN 0.305 nan 8.240 nan 0.000 0.480 274 L N 1.575 122.755 121.223 -0.072 0.000 2.514 274 L HA 0.214 4.581 4.340 0.045 0.000 0.280 274 L C 0.781 177.630 176.870 -0.035 0.000 1.223 274 L CA 0.933 55.740 54.840 -0.055 0.000 0.864 274 L CB -0.116 41.895 42.059 -0.081 0.000 1.118 274 L HN 0.871 nan 8.230 nan 0.000 0.494 275 E N 3.119 123.308 120.200 -0.018 0.000 2.714 275 E HA 0.057 4.434 4.350 0.045 0.000 0.219 275 E C -0.347 176.250 176.600 -0.005 0.000 0.979 275 E CA -0.024 56.369 56.400 -0.011 0.000 1.092 275 E CB 0.136 29.833 29.700 -0.006 0.000 1.049 275 E HN 0.766 nan 8.360 nan 0.000 0.487 276 N N 1.465 120.163 118.700 -0.004 0.000 2.725 276 N HA -0.157 4.610 4.740 0.045 0.000 0.256 276 N C -1.090 174.424 175.510 0.006 0.000 1.087 276 N CA 0.811 53.862 53.050 0.001 0.000 0.690 276 N CB -1.857 36.629 38.487 -0.002 0.000 0.891 276 N HN 0.396 nan 8.380 nan 0.000 0.553 277 c N -1.053 117.554 118.600 0.011 0.000 3.323 277 c HA 0.888 5.485 4.570 0.045 0.000 0.324 277 c C -0.255 173.846 174.090 0.019 0.000 1.428 277 c CA -1.052 55.285 56.329 0.013 0.000 1.368 277 c CB 1.584 44.101 42.510 0.011 0.000 1.731 277 c HN 0.577 nan 8.230 nan 0.000 0.455 278 E N 0.271 120.481 120.200 0.016 0.000 2.183 278 E HA 0.759 5.136 4.350 0.045 0.000 0.271 278 E C -0.565 176.043 176.600 0.013 0.000 0.919 278 E CA 0.225 56.637 56.400 0.020 0.000 0.781 278 E CB 1.848 31.557 29.700 0.016 0.000 1.140 278 E HN 0.947 nan 8.360 nan 0.000 0.402 279 T N 2.425 116.988 114.554 0.015 0.000 2.864 279 T HA 0.473 4.851 4.350 0.045 0.000 0.299 279 T C -0.227 174.469 174.700 -0.006 0.000 1.166 279 T CA -0.539 61.557 62.100 -0.007 0.000 1.007 279 T CB 0.906 69.758 68.868 -0.026 0.000 1.219 279 T HN 0.330 nan 8.240 nan 0.000 0.506 280 K N 0.393 120.776 120.400 -0.029 0.000 2.373 280 K HA 0.404 4.751 4.320 0.045 0.000 0.200 280 K C -0.338 176.213 176.600 -0.082 0.000 1.054 280 K CA 0.064 56.335 56.287 -0.025 0.000 1.065 280 K CB 0.554 33.043 32.500 -0.018 0.000 0.886 280 K HN 0.437 nan 8.250 nan 0.000 0.546 281 c N 1.132 119.660 118.600 -0.121 0.000 2.620 281 c HA 0.510 5.108 4.570 0.045 0.000 0.356 281 c C -1.752 172.213 174.090 -0.208 0.000 1.082 281 c CA -0.634 55.579 56.329 -0.193 0.000 1.293 281 c CB 0.324 42.718 42.510 -0.195 0.000 1.836 281 c HN 0.323 nan 8.230 nan 0.000 0.453 282 Q N 3.140 122.774 119.800 -0.277 0.000 2.312 282 Q HA 0.778 5.145 4.340 0.045 0.000 0.263 282 Q C 0.035 175.853 176.000 -0.303 0.000 0.995 282 Q CA 0.128 55.761 55.803 -0.284 0.000 0.853 282 Q CB 1.871 30.366 28.738 -0.405 0.000 1.300 282 Q HN 0.905 nan 8.270 nan 0.000 0.448 283 T N 0.151 114.539 114.554 -0.277 0.000 2.930 283 T HA 0.622 4.999 4.350 0.045 0.000 0.290 283 T C -2.158 172.333 174.700 -0.349 0.000 1.052 283 T CA -2.198 59.710 62.100 -0.320 0.000 1.017 283 T CB 1.493 70.187 68.868 -0.290 0.000 1.137 283 T HN 0.448 nan 8.240 nan 0.000 0.511 284 P HA 0.217 nan 4.420 nan 0.000 0.234 284 P C 1.001 178.109 177.300 -0.319 0.000 1.167 284 P CA 0.444 63.321 63.100 -0.372 0.000 0.763 284 P CB -0.025 31.391 31.700 -0.474 0.000 0.835 285 L N -3.038 117.949 121.223 -0.394 0.000 2.515 285 L HA 0.420 4.787 4.340 0.045 0.000 0.223 285 L C 1.129 177.726 176.870 -0.456 0.000 1.079 285 L CA 0.211 54.814 54.840 -0.394 0.000 0.857 285 L CB -0.058 41.700 42.059 -0.501 0.000 1.050 285 L HN 0.029 nan 8.230 nan 0.000 0.476 286 G N -0.553 107.990 108.800 -0.428 0.000 2.336 286 G HA2 0.451 4.438 3.960 0.045 0.000 0.300 286 G HA3 0.451 4.438 3.960 0.045 0.000 0.300 286 G C -1.840 172.961 174.900 -0.166 0.000 1.375 286 G CA -0.235 44.739 45.100 -0.211 0.000 0.885 286 G HN 0.037 nan 8.290 nan 0.000 0.599 287 A N -0.626 122.165 122.820 -0.048 0.000 2.279 287 A HA 0.867 5.214 4.320 0.045 0.000 0.303 287 A C -0.090 177.483 177.584 -0.017 0.000 1.108 287 A CA -0.479 51.521 52.037 -0.061 0.000 0.830 287 A CB 0.558 19.534 19.000 -0.041 0.000 1.106 287 A HN 0.886 nan 8.150 nan 0.000 0.493 288 I N 1.408 121.937 120.570 -0.068 0.000 2.474 288 I HA 0.302 4.499 4.170 0.045 0.000 0.294 288 I C -0.449 175.634 176.117 -0.057 0.000 1.005 288 I CA -0.556 60.709 61.300 -0.057 0.000 1.113 288 I CB 1.958 39.873 38.000 -0.142 0.000 1.289 288 I HN 0.632 nan 8.210 nan 0.000 0.436 289 N N 3.970 122.651 118.700 -0.031 0.000 2.576 289 N HA 0.431 5.198 4.740 0.045 0.000 0.269 289 N C -1.341 174.156 175.510 -0.022 0.000 1.058 289 N CA -0.109 52.924 53.050 -0.027 0.000 0.860 289 N CB 1.525 40.004 38.487 -0.014 0.000 1.249 289 N HN 0.662 nan 8.380 nan 0.000 0.525 290 T N 0.409 114.945 114.554 -0.030 0.000 2.942 290 T HA 0.339 4.716 4.350 0.045 0.000 0.327 290 T C 0.741 175.424 174.700 -0.028 0.000 1.360 290 T CA -0.291 61.796 62.100 -0.021 0.000 1.055 290 T CB 0.744 69.604 68.868 -0.013 0.000 1.261 290 T HN 0.434 nan 8.240 nan 0.000 0.485 291 T N 1.520 116.062 114.554 -0.019 0.000 3.051 291 T HA 0.345 4.722 4.350 0.045 0.000 0.255 291 T C 1.185 175.863 174.700 -0.035 0.000 1.085 291 T CA -0.091 61.993 62.100 -0.027 0.000 1.109 291 T CB -0.313 68.546 68.868 -0.015 0.000 0.921 291 T HN 0.498 nan 8.240 nan 0.000 0.488 292 L N 2.188 123.401 121.223 -0.016 0.000 2.529 292 L HA 0.137 4.504 4.340 0.045 0.000 0.287 292 L C -1.347 175.477 176.870 -0.076 0.000 1.241 292 L CA -1.332 53.502 54.840 -0.009 0.000 0.857 292 L CB 0.100 42.185 42.059 0.043 0.000 1.113 292 L HN 0.039 nan 8.230 nan 0.000 0.504 293 P HA 0.056 nan 4.420 nan 0.000 0.235 293 P C -0.436 176.434 177.300 -0.717 0.000 1.177 293 P CA 0.922 63.738 63.100 -0.475 0.000 0.785 293 P CB 0.308 31.617 31.700 -0.651 0.000 0.885 294 F N -0.808 119.128 119.950 -0.024 0.000 2.620 294 F HA 0.560 5.114 4.527 0.045 0.000 0.320 294 F C 0.649 176.486 175.800 0.061 0.000 1.069 294 F CA -0.825 57.155 58.000 -0.034 0.000 0.953 294 F CB 1.295 40.261 39.000 -0.057 0.000 1.322 294 F HN -0.125 nan 8.300 nan 0.000 0.479 295 H N -1.237 117.935 119.070 0.169 0.000 3.017 295 H HA 0.528 5.111 4.556 0.045 0.000 0.346 295 H C -1.364 174.024 175.328 0.100 0.000 1.286 295 H CA -1.175 54.949 56.048 0.125 0.000 1.120 295 H CB 1.372 31.203 29.762 0.116 0.000 1.860 295 H HN 0.373 nan 8.280 nan 0.000 0.542 296 N N 1.379 120.151 118.700 0.119 0.000 2.466 296 N HA 0.133 4.901 4.740 0.045 0.000 0.272 296 N C -0.496 175.238 175.510 0.374 0.000 1.455 296 N CA -0.301 52.767 53.050 0.030 0.000 0.875 296 N CB -0.299 38.149 38.487 -0.065 0.000 1.372 296 N HN 0.640 nan 8.380 nan 0.000 0.492 297 I N -0.238 120.717 120.570 0.642 0.000 2.277 297 I HA 0.028 4.225 4.170 0.045 0.000 0.243 297 I C 0.465 176.833 176.117 0.420 0.000 1.094 297 I CA 1.102 62.683 61.300 0.467 0.000 1.393 297 I CB -0.086 38.132 38.000 0.363 0.000 1.078 297 I HN 0.370 nan 8.210 nan 0.000 0.417 298 H N -0.704 118.544 119.070 0.296 0.000 3.136 298 H HA 0.110 4.692 4.556 0.044 0.000 0.313 298 H C -2.368 172.694 175.328 -0.443 0.000 1.103 298 H CA -0.910 55.099 56.048 -0.065 0.000 1.437 298 H CB 2.046 31.765 29.762 -0.072 0.000 2.063 298 H HN -0.245 nan 8.280 nan 0.000 0.495 299 P HA 0.005 nan 4.420 nan 0.000 0.222 299 P C 0.528 177.698 177.300 -0.217 0.000 1.153 299 P CA 0.519 63.056 63.100 -0.937 0.000 0.798 299 P CB 0.869 32.096 31.700 -0.788 0.000 0.796 300 L N 1.698 123.001 121.223 0.133 0.000 2.422 300 L HA 0.215 4.582 4.340 0.045 0.000 0.256 300 L C 0.794 177.632 176.870 -0.054 0.000 1.202 300 L CA -0.421 54.454 54.840 0.057 0.000 1.119 300 L CB -0.418 41.701 42.059 0.099 0.000 1.383 300 L HN -0.012 nan 8.230 nan 0.000 0.411 301 T N -0.993 113.503 114.554 -0.095 0.000 2.943 301 T HA 0.745 5.123 4.350 0.045 0.000 0.284 301 T C -0.185 174.362 174.700 -0.256 0.000 1.015 301 T CA -0.668 61.323 62.100 -0.182 0.000 1.042 301 T CB 2.312 71.089 68.868 -0.153 0.000 1.055 301 T HN 0.198 nan 8.240 nan 0.000 0.500 302 I N 1.420 121.776 120.570 -0.358 0.000 2.447 302 I HA 0.650 4.848 4.170 0.045 0.000 0.287 302 I C 0.705 176.483 176.117 -0.565 0.000 1.023 302 I CA -0.389 60.624 61.300 -0.478 0.000 1.083 302 I CB 1.333 39.040 38.000 -0.488 0.000 1.245 302 I HN 1.198 nan 8.210 nan 0.000 0.434 303 G N 5.258 113.544 108.800 -0.857 0.000 2.247 303 G HA2 -0.014 3.973 3.960 0.045 0.000 0.229 303 G HA3 -0.014 3.973 3.960 0.045 0.000 0.229 303 G C -1.323 173.229 174.900 -0.580 0.000 1.345 303 G CA -0.789 43.877 45.100 -0.722 0.000 1.100 303 G HN 0.525 nan 8.290 nan 0.000 0.473 304 E N 0.230 120.281 120.200 -0.247 0.000 2.103 304 E HA 0.520 4.897 4.350 0.045 0.000 0.254 304 E C -0.661 175.848 176.600 -0.151 0.000 0.940 304 E CA -0.393 55.920 56.400 -0.145 0.000 0.771 304 E CB 0.887 30.564 29.700 -0.038 0.000 1.153 304 E HN 0.597 nan 8.360 nan 0.000 0.428 305 c N 3.001 121.499 118.600 -0.171 0.000 2.719 305 c HA 0.572 5.170 4.570 0.045 0.000 0.327 305 c C -2.085 171.938 174.090 -0.112 0.000 1.238 305 c CA -1.807 54.428 56.329 -0.156 0.000 1.727 305 c CB 1.097 43.502 42.510 -0.174 0.000 2.256 305 c HN 0.550 nan 8.230 nan 0.000 0.489 306 P HA 0.177 nan 4.420 nan 0.000 0.273 306 P C -0.799 176.501 177.300 -0.001 0.000 1.250 306 P CA -0.303 62.763 63.100 -0.058 0.000 0.793 306 P CB 0.387 32.102 31.700 0.026 0.000 1.011 307 K N 1.065 121.313 120.400 -0.254 0.000 2.416 307 K HA 0.082 4.429 4.320 0.045 0.000 0.283 307 K C -0.296 176.260 176.600 -0.073 0.000 1.037 307 K CA -0.047 56.076 56.287 -0.274 0.000 0.995 307 K CB -0.426 31.677 32.500 -0.662 0.000 0.938 307 K HN 0.463 nan 8.250 nan 0.000 0.475 308 Y N 3.580 123.741 120.300 -0.233 0.000 2.465 308 Y HA 0.171 4.749 4.550 0.046 0.000 0.331 308 Y C -0.031 175.800 175.900 -0.115 0.000 1.102 308 Y CA -0.394 57.463 58.100 -0.405 0.000 1.358 308 Y CB 0.381 38.680 38.460 -0.268 0.000 1.213 308 Y HN 0.282 nan 8.280 nan 0.000 0.525 309 V N 3.466 122.988 119.914 -0.653 0.000 3.001 309 V HA 0.526 4.673 4.120 0.045 0.000 0.314 309 V C -0.666 175.049 176.094 -0.632 0.000 1.099 309 V CA -1.555 60.481 62.300 -0.440 0.000 0.989 309 V CB 2.121 33.808 31.823 -0.227 0.000 1.040 309 V HN 0.650 nan 8.190 nan 0.000 0.434 310 K N 2.306 122.494 120.400 -0.353 0.000 2.187 310 K HA 0.533 4.880 4.320 0.045 0.000 0.242 310 K C -0.249 176.253 176.600 -0.163 0.000 1.179 310 K CA 0.256 56.400 56.287 -0.240 0.000 1.097 310 K CB 0.502 32.936 32.500 -0.109 0.000 1.634 310 K HN 0.853 nan 8.250 nan 0.000 0.335 311 S N 0.893 116.488 115.700 -0.175 0.000 2.537 311 S HA 0.210 4.707 4.470 0.045 0.000 0.270 311 S C -0.445 174.101 174.600 -0.090 0.000 1.142 311 S CA -0.726 57.398 58.200 -0.126 0.000 0.870 311 S CB 1.297 64.403 63.200 -0.158 0.000 1.112 311 S HN 0.393 nan 8.310 nan 0.000 0.466 312 D N 1.681 122.046 120.400 -0.059 0.000 2.367 312 D HA 0.208 4.875 4.640 0.045 0.000 0.207 312 D C 0.466 176.751 176.300 -0.025 0.000 1.034 312 D CA 0.401 54.382 54.000 -0.032 0.000 0.861 312 D CB 0.337 41.124 40.800 -0.022 0.000 0.943 312 D HN 0.487 nan 8.370 nan 0.000 0.515 313 R N 0.302 120.778 120.500 -0.039 0.000 2.647 313 R HA 0.315 4.682 4.340 0.045 0.000 0.260 313 R C -2.033 174.239 176.300 -0.047 0.000 1.154 313 R CA -0.368 55.715 56.100 -0.029 0.000 1.029 313 R CB 0.705 30.991 30.300 -0.023 0.000 1.262 313 R HN -0.133 nan 8.270 nan 0.000 0.437 314 L N 5.180 126.383 121.223 -0.033 0.000 2.492 314 L HA 0.454 4.821 4.340 0.045 0.000 0.258 314 L C -1.043 175.826 176.870 -0.001 0.000 1.028 314 L CA -0.868 53.947 54.840 -0.043 0.000 0.900 314 L CB 2.025 44.038 42.059 -0.078 0.000 1.191 314 L HN 0.250 nan 8.230 nan 0.000 0.459 315 V N 4.062 123.975 119.914 -0.001 0.000 2.357 315 V HA 0.392 4.539 4.120 0.045 0.000 0.284 315 V C 0.249 176.356 176.094 0.022 0.000 1.018 315 V CA -0.407 61.904 62.300 0.018 0.000 0.841 315 V CB 2.028 33.860 31.823 0.015 0.000 0.991 315 V HN 0.503 nan 8.190 nan 0.000 0.437 316 L N 4.383 125.630 121.223 0.040 0.000 2.331 316 L HA 0.583 4.950 4.340 0.045 0.000 0.278 316 L C 0.919 177.822 176.870 0.056 0.000 1.106 316 L CA -0.162 54.705 54.840 0.045 0.000 0.824 316 L CB 1.248 43.341 42.059 0.057 0.000 1.142 316 L HN 0.761 nan 8.230 nan 0.000 0.443 317 A N 2.182 125.033 122.820 0.051 0.000 2.440 317 A HA 0.398 4.745 4.320 0.045 0.000 0.251 317 A C 0.914 178.558 177.584 0.099 0.000 1.089 317 A CA 0.217 52.294 52.037 0.066 0.000 0.779 317 A CB 0.348 19.379 19.000 0.053 0.000 1.022 317 A HN 0.898 nan 8.150 nan 0.000 0.492 318 T N 0.446 115.081 114.554 0.135 0.000 3.058 318 T HA 0.364 4.741 4.350 0.045 0.000 0.247 318 T C 1.151 175.955 174.700 0.172 0.000 0.987 318 T CA 0.614 62.823 62.100 0.182 0.000 1.062 318 T CB -0.588 68.409 68.868 0.215 0.000 1.048 318 T HN 0.998 nan 8.240 nan 0.000 0.468 319 G N 2.266 111.126 108.800 0.099 0.000 2.508 319 G HA2 0.609 4.596 3.960 0.045 0.000 0.278 319 G HA3 0.609 4.596 3.960 0.045 0.000 0.278 319 G C -0.138 174.455 174.900 -0.512 0.000 1.389 319 G CA -0.816 44.132 45.100 -0.253 0.000 1.050 319 G HN 0.747 nan 8.290 nan 0.000 0.522 320 L N -2.441 118.279 121.223 -0.838 0.000 2.400 320 L HA 0.684 5.051 4.340 0.045 0.000 0.264 320 L C 0.832 177.544 176.870 -0.263 0.000 1.061 320 L CA -1.271 53.169 54.840 -0.668 0.000 0.799 320 L CB 0.886 42.462 42.059 -0.804 0.000 1.240 320 L HN 0.430 nan 8.230 nan 0.000 0.461 321 R N 1.551 121.940 120.500 -0.185 0.000 2.504 321 R HA -0.072 4.295 4.340 0.045 0.000 0.291 321 R C -0.402 175.844 176.300 -0.090 0.000 0.974 321 R CA 0.108 56.138 56.100 -0.116 0.000 1.077 321 R CB 0.041 30.273 30.300 -0.114 0.000 0.926 321 R HN 0.754 nan 8.270 nan 0.000 0.407 322 N N 3.729 122.391 118.700 -0.064 0.000 2.415 322 N HA 0.095 4.862 4.740 0.045 0.000 0.246 322 N C -1.282 174.212 175.510 -0.026 0.000 1.078 322 N CA -0.298 52.723 53.050 -0.048 0.000 0.942 322 N CB 1.138 39.584 38.487 -0.067 0.000 1.140 322 N HN 0.302 nan 8.380 nan 0.000 0.501 323 V N 5.939 125.861 119.914 0.014 0.000 2.233 323 V HA 0.375 4.522 4.120 0.045 0.000 0.261 323 V C -2.051 174.032 176.094 -0.018 0.000 1.076 323 V CA -1.334 60.978 62.300 0.019 0.000 1.001 323 V CB 0.351 32.228 31.823 0.090 0.000 1.206 323 V HN 0.584 nan 8.190 nan 0.000 0.468 331 L N -0.629 120.544 121.223 -0.084 0.000 2.187 331 L HA 0.007 4.374 4.340 0.045 0.000 0.213 331 L C 2.030 178.626 176.870 -0.457 0.000 1.100 331 L CA 1.413 56.073 54.840 -0.300 0.000 0.765 331 L CB -0.231 41.550 42.059 -0.463 0.000 0.904 331 L HN 0.486 nan 8.230 nan 0.000 0.437 332 F N -1.154 118.772 119.950 -0.040 0.000 2.695 332 F HA 0.268 4.822 4.527 0.045 0.000 0.303 332 F C 1.750 177.546 175.800 -0.007 0.000 1.091 332 F CA 0.507 58.492 58.000 -0.024 0.000 1.300 332 F CB 0.333 39.308 39.000 -0.041 0.000 1.071 332 F HN 0.091 nan 8.300 nan 0.000 0.578 333 G N 0.379 109.216 108.800 0.063 0.000 2.162 333 G HA2 -0.318 3.669 3.960 0.045 0.000 0.260 333 G HA3 -0.318 3.669 3.960 0.045 0.000 0.260 333 G C 1.075 175.964 174.900 -0.018 0.000 0.976 333 G CA 0.503 45.633 45.100 0.050 0.000 0.655 333 G HN 0.553 nan 8.290 nan 0.000 0.533 334 A N -0.386 122.320 122.820 -0.189 0.000 1.909 334 A HA 0.656 5.003 4.320 0.045 0.000 0.210 334 A C 1.210 178.453 177.584 -0.569 0.000 1.273 334 A CA 0.720 52.353 52.037 -0.673 0.000 0.654 334 A CB 0.084 18.731 19.000 -0.589 0.000 0.945 334 A HN 0.688 nan 8.150 nan 0.000 0.471 335 I N 0.564 120.841 120.570 -0.488 0.000 2.598 335 I HA 0.203 4.400 4.170 0.045 0.000 0.284 335 I C 1.331 177.247 176.117 -0.334 0.000 1.140 335 I CA 0.617 61.533 61.300 -0.640 0.000 1.420 335 I CB 0.680 38.223 38.000 -0.762 0.000 1.387 335 I HN 0.597 nan 8.210 nan 0.000 0.553 336 A N 4.436 127.151 122.820 -0.175 0.000 2.798 336 A HA -0.184 4.163 4.320 0.045 0.000 0.282 336 A C 0.900 178.425 177.584 -0.099 0.000 1.464 336 A CA 1.160 53.151 52.037 -0.077 0.000 0.844 336 A CB -2.080 16.873 19.000 -0.079 0.000 1.006 336 A HN 1.037 nan 8.150 nan 0.000 0.577 337 G N -1.226 107.480 108.800 -0.158 0.000 3.267 337 G HA2 0.501 4.488 3.960 0.045 0.000 0.200 337 G HA3 0.501 4.488 3.960 0.045 0.000 0.200 337 G C 0.660 175.504 174.900 -0.093 0.000 1.603 337 G CA 0.211 45.235 45.100 -0.127 0.000 0.753 337 G HN 1.105 nan 8.290 nan 0.000 0.755 338 F N 0.371 120.259 119.950 -0.103 0.000 2.604 338 F HA 0.452 5.006 4.527 0.045 0.000 0.298 338 F C 0.703 176.431 175.800 -0.119 0.000 1.131 338 F CA -0.217 57.710 58.000 -0.122 0.000 1.457 338 F CB -0.188 38.707 39.000 -0.175 0.000 1.095 338 F HN -0.136 nan 8.300 nan 0.000 0.574 339 I N 1.876 122.062 120.570 -0.639 0.000 2.310 339 I HA 0.141 4.338 4.170 0.045 0.000 0.287 339 I C 0.820 176.862 176.117 -0.126 0.000 1.073 339 I CA -0.209 60.890 61.300 -0.335 0.000 1.216 339 I CB 1.044 38.819 38.000 -0.375 0.000 1.415 339 I HN 0.172 nan 8.210 nan 0.000 0.480 340 E N 3.968 124.120 120.200 -0.079 0.000 2.150 340 E HA -0.024 4.353 4.350 0.045 0.000 0.193 340 E C 0.975 177.565 176.600 -0.017 0.000 0.985 340 E CA 0.427 56.805 56.400 -0.036 0.000 0.814 340 E CB 0.331 30.018 29.700 -0.021 0.000 0.752 340 E HN 0.804 nan 8.360 nan 0.000 0.466 341 G N -0.667 108.082 108.800 -0.085 0.000 2.690 341 G HA2 0.499 4.486 3.960 0.045 0.000 0.291 341 G HA3 0.499 4.486 3.960 0.045 0.000 0.291 341 G C -0.522 174.085 174.900 -0.488 0.000 1.403 341 G CA -0.380 44.646 45.100 -0.123 0.000 0.864 341 G HN 0.142 nan 8.290 nan 0.000 0.480 342 G N -1.251 107.303 108.800 -0.410 0.000 2.580 342 G HA2 0.475 4.462 3.960 0.045 0.000 0.278 342 G HA3 0.475 4.462 3.960 0.045 0.000 0.278 342 G C -1.057 173.655 174.900 -0.314 0.000 1.212 342 G CA -0.486 44.203 45.100 -0.684 0.000 0.939 342 G HN 0.407 nan 8.290 nan 0.000 0.513 343 W N 0.363 121.468 121.300 -0.326 0.000 2.336 343 W HA 0.404 5.091 4.660 0.045 0.000 0.315 343 W C 0.987 177.346 176.519 -0.266 0.000 1.016 343 W CA -0.999 56.211 57.345 -0.225 0.000 1.318 343 W CB 0.990 30.363 29.460 -0.144 0.000 1.247 343 W HN 0.677 nan 8.180 nan 0.000 0.414 344 Q N 1.469 121.252 119.800 -0.028 0.000 2.291 344 Q HA -0.054 4.313 4.340 0.045 0.000 0.205 344 Q C 2.005 177.913 176.000 -0.154 0.000 0.970 344 Q CA 1.266 56.996 55.803 -0.122 0.000 0.876 344 Q CB 0.160 28.843 28.738 -0.091 0.000 0.935 344 Q HN 0.709 nan 8.270 nan 0.000 0.455 345 G N 0.443 109.061 108.800 -0.303 0.000 2.744 345 G HA2 -0.054 3.933 3.960 0.045 0.000 0.211 345 G HA3 -0.054 3.933 3.960 0.045 0.000 0.211 345 G C 0.539 175.034 174.900 -0.676 0.000 1.143 345 G CA -0.255 44.516 45.100 -0.548 0.000 0.788 345 G HN 0.188 nan 8.290 nan 0.000 0.534 346 M N 2.034 121.379 119.600 -0.425 0.000 2.080 346 M HA 0.362 4.869 4.480 0.045 0.000 0.350 346 M C 1.051 177.438 176.300 0.144 0.000 1.143 346 M CA -0.527 54.712 55.300 -0.102 0.000 1.064 346 M CB 1.427 34.135 32.600 0.179 0.000 1.429 346 M HN -0.039 nan 8.290 nan 0.000 0.418 347 V N 1.413 121.373 119.914 0.077 0.000 3.431 347 V HA 0.154 4.301 4.120 0.045 0.000 0.253 347 V C 0.602 176.697 176.094 0.002 0.000 1.184 347 V CA 1.107 63.466 62.300 0.098 0.000 1.104 347 V CB -0.038 31.824 31.823 0.065 0.000 0.799 347 V HN 0.864 nan 8.190 nan 0.000 0.462 348 D N 0.873 121.272 120.400 -0.003 0.000 2.358 348 D HA 0.495 5.162 4.640 0.045 0.000 0.224 348 D C 0.762 176.991 176.300 -0.118 0.000 1.123 348 D CA 0.744 54.707 54.000 -0.061 0.000 0.833 348 D CB 0.414 41.199 40.800 -0.025 0.000 0.946 348 D HN 0.665 nan 8.370 nan 0.000 0.505 349 G N -1.288 107.434 108.800 -0.130 0.000 2.677 349 G HA2 0.267 4.254 3.960 0.045 0.000 0.291 349 G HA3 0.267 4.254 3.960 0.045 0.000 0.291 349 G C -0.817 173.985 174.900 -0.164 0.000 1.435 349 G CA -0.890 44.100 45.100 -0.184 0.000 0.826 349 G HN -0.060 nan 8.290 nan 0.000 0.491 350 W N -0.357 120.691 121.300 -0.418 0.000 2.523 350 W HA 0.278 4.965 4.660 0.045 0.000 0.278 350 W C -0.144 176.125 176.519 -0.416 0.000 1.236 350 W CA 0.286 57.291 57.345 -0.566 0.000 1.306 350 W CB -0.260 28.552 29.460 -1.079 0.000 1.101 350 W HN 0.372 nan 8.180 nan 0.000 0.577 351 Y N -0.860 119.596 120.300 0.260 0.000 2.545 351 Y HA 0.741 5.318 4.550 0.045 0.000 0.348 351 Y C 0.703 176.647 175.900 0.073 0.000 1.002 351 Y CA -1.330 56.849 58.100 0.133 0.000 1.039 351 Y CB 1.256 39.757 38.460 0.069 0.000 1.271 351 Y HN -0.111 nan 8.280 nan 0.000 0.467 352 G N 0.060 108.948 108.800 0.147 0.000 2.356 352 G HA2 0.427 4.414 3.960 0.045 0.000 0.281 352 G HA3 0.427 4.414 3.960 0.045 0.000 0.281 352 G C -2.402 172.511 174.900 0.021 0.000 1.246 352 G CA -0.920 44.187 45.100 0.011 0.000 0.889 352 G HN 0.413 nan 8.290 nan 0.000 0.486 353 Y N -0.382 120.251 120.300 0.554 0.000 2.576 353 Y HA 0.774 5.351 4.550 0.045 0.000 0.346 353 Y C -0.114 176.070 175.900 0.472 0.000 1.018 353 Y CA -0.955 57.473 58.100 0.546 0.000 1.050 353 Y CB 2.455 41.121 38.460 0.343 0.000 1.280 353 Y HN 0.668 nan 8.280 nan 0.000 0.474 354 H N 2.669 121.964 119.070 0.376 0.000 2.667 354 H HA 0.314 4.898 4.556 0.045 0.000 0.353 354 H C -1.431 173.917 175.328 0.033 0.000 1.072 354 H CA -0.563 55.404 56.048 -0.134 0.000 1.214 354 H CB 1.489 30.792 29.762 -0.765 0.000 1.600 354 H HN 0.997 nan 8.280 nan 0.000 0.527 355 H N 1.865 120.688 119.070 -0.412 0.000 2.855 355 H HA 0.580 5.163 4.556 0.045 0.000 0.363 355 H C -1.401 173.794 175.328 -0.222 0.000 1.185 355 H CA -0.862 55.105 56.048 -0.133 0.000 1.174 355 H CB 2.248 31.968 29.762 -0.071 0.000 1.857 355 H HN 0.435 nan 8.280 nan 0.000 0.565 356 S N 1.697 117.393 115.700 -0.007 0.000 2.626 356 S HA 0.381 4.878 4.470 0.045 0.000 0.275 356 S C -1.556 173.097 174.600 0.088 0.000 1.175 356 S CA -0.699 57.474 58.200 -0.045 0.000 0.982 356 S CB 0.422 63.616 63.200 -0.010 0.000 1.093 356 S HN 1.025 nan 8.310 nan 0.000 0.472 357 N N 2.553 121.299 118.700 0.077 0.000 3.439 357 N HA 0.411 5.178 4.740 0.045 0.000 0.313 357 N C -0.303 175.223 175.510 0.027 0.000 1.598 357 N CA -0.597 52.485 53.050 0.053 0.000 0.830 357 N CB -0.312 38.198 38.487 0.038 0.000 1.849 357 N HN 0.273 nan 8.380 nan 0.000 0.598 358 D N -0.310 120.098 120.400 0.014 0.000 2.263 358 D HA -0.087 4.580 4.640 0.045 0.000 0.208 358 D C 0.761 177.067 176.300 0.010 0.000 0.971 358 D CA 1.340 55.346 54.000 0.009 0.000 0.867 358 D CB 0.065 40.869 40.800 0.006 0.000 0.929 358 D HN 0.551 nan 8.370 nan 0.000 0.492 359 Q N -0.443 119.368 119.800 0.017 0.000 2.360 359 Q HA 0.355 4.722 4.340 0.045 0.000 0.202 359 Q C 0.932 176.949 176.000 0.028 0.000 0.915 359 Q CA 0.213 56.028 55.803 0.019 0.000 0.943 359 Q CB 1.208 29.954 28.738 0.014 0.000 1.064 359 Q HN 0.178 nan 8.270 nan 0.000 0.511 360 G N 0.702 109.517 108.800 0.025 0.000 2.270 360 G HA2 0.114 4.101 3.960 0.045 0.000 0.268 360 G HA3 0.114 4.101 3.960 0.045 0.000 0.268 360 G C -1.270 173.565 174.900 -0.108 0.000 1.312 360 G CA -0.401 44.690 45.100 -0.014 0.000 1.050 360 G HN 0.444 nan 8.290 nan 0.000 0.474 361 S N -2.009 113.525 115.700 -0.278 0.000 2.614 361 S HA 0.793 5.290 4.470 0.045 0.000 0.280 361 S C 0.186 174.449 174.600 -0.560 0.000 1.111 361 S CA 0.630 58.392 58.200 -0.730 0.000 0.847 361 S CB 1.157 64.076 63.200 -0.468 0.000 1.079 361 S HN 2.652 nan 8.310 nan 0.000 0.452 362 G N 0.231 108.585 108.800 -0.744 0.000 3.159 362 G HA2 0.227 4.214 3.960 0.045 0.000 0.185 362 G HA3 0.227 4.214 3.960 0.045 0.000 0.185 362 G C -0.876 173.459 174.900 -0.942 0.000 1.523 362 G CA -0.239 43.953 45.100 -1.514 0.000 0.752 362 G HN 0.612 nan 8.290 nan 0.000 0.964 363 Y N 1.726 121.871 120.300 -0.259 0.000 2.335 363 Y HA 0.629 5.206 4.550 0.045 0.000 0.331 363 Y C 0.476 176.440 175.900 0.108 0.000 1.094 363 Y CA -0.277 57.809 58.100 -0.023 0.000 1.253 363 Y CB 1.678 40.151 38.460 0.021 0.000 1.203 363 Y HN 0.284 nan 8.280 nan 0.000 0.508 364 A N 2.359 125.418 122.820 0.397 0.000 2.476 364 A HA 0.758 5.105 4.320 0.045 0.000 0.280 364 A C -0.622 177.210 177.584 0.414 0.000 1.081 364 A CA -0.615 51.633 52.037 0.351 0.000 0.753 364 A CB 0.206 19.390 19.000 0.305 0.000 1.248 364 A HN 0.874 nan 8.150 nan 0.000 0.424 365 A N 1.842 124.839 122.820 0.294 0.000 2.445 365 A HA 0.477 4.824 4.320 0.045 0.000 0.242 365 A C 0.010 177.748 177.584 0.256 0.000 1.075 365 A CA 0.198 52.381 52.037 0.243 0.000 0.777 365 A CB 0.028 19.107 19.000 0.133 0.000 1.013 365 A HN 0.816 nan 8.150 nan 0.000 0.493 366 D N 0.685 121.217 120.400 0.221 0.000 2.380 366 D HA 0.376 5.043 4.640 0.045 0.000 0.230 366 D C 0.821 177.218 176.300 0.162 0.000 1.154 366 D CA -0.211 53.934 54.000 0.242 0.000 0.859 366 D CB 0.936 41.854 40.800 0.197 0.000 1.045 366 D HN 0.405 nan 8.370 nan 0.000 0.495 367 K N 2.372 122.850 120.400 0.131 0.000 2.155 367 K HA -0.060 4.287 4.320 0.045 0.000 0.203 367 K C 1.542 178.184 176.600 0.071 0.000 1.052 367 K CA 0.850 57.176 56.287 0.065 0.000 0.948 367 K CB 0.100 32.628 32.500 0.048 0.000 0.728 367 K HN 0.540 nan 8.250 nan 0.000 0.448 368 E N -0.206 120.056 120.200 0.104 0.000 2.017 368 E HA -0.190 4.187 4.350 0.045 0.000 0.193 368 E C 1.649 178.321 176.600 0.119 0.000 0.997 368 E CA 1.856 58.316 56.400 0.099 0.000 0.804 368 E CB -0.069 29.695 29.700 0.107 0.000 0.757 368 E HN 0.392 nan 8.360 nan 0.000 0.448 369 S N -0.702 115.095 115.700 0.161 0.000 2.428 369 S HA -0.072 4.426 4.470 0.045 0.000 0.230 369 S C 2.066 176.865 174.600 0.332 0.000 1.014 369 S CA 1.272 59.600 58.200 0.212 0.000 0.957 369 S CB -0.333 62.978 63.200 0.186 0.000 0.784 369 S HN 0.162 nan 8.310 nan 0.000 0.499 370 T N 1.968 116.664 114.554 0.238 0.000 2.708 370 T HA -0.106 4.271 4.350 0.045 0.000 0.266 370 T C 1.953 176.644 174.700 -0.016 0.000 1.037 370 T CA 1.850 63.975 62.100 0.042 0.000 1.146 370 T CB -0.447 68.334 68.868 -0.145 0.000 0.865 370 T HN 0.467 nan 8.240 nan 0.000 0.435 371 Q N 1.266 121.064 119.800 -0.003 0.000 2.079 371 Q HA 0.020 4.387 4.340 0.045 0.000 0.200 371 Q C 2.136 178.173 176.000 0.062 0.000 0.974 371 Q CA 1.625 57.414 55.803 -0.023 0.000 0.840 371 Q CB -0.232 28.500 28.738 -0.010 0.000 0.898 371 Q HN 0.462 nan 8.270 nan 0.000 0.430 372 K N -0.780 119.692 120.400 0.120 0.000 2.063 372 K HA -0.141 4.206 4.320 0.045 0.000 0.208 372 K C 1.826 178.591 176.600 0.276 0.000 1.048 372 K CA 1.336 57.722 56.287 0.166 0.000 0.928 372 K CB -0.296 32.300 32.500 0.159 0.000 0.713 372 K HN 0.251 nan 8.250 nan 0.000 0.442 373 A N 0.307 123.342 122.820 0.358 0.000 1.898 373 A HA -0.068 4.279 4.320 0.045 0.000 0.216 373 A C 2.583 180.533 177.584 0.610 0.000 1.181 373 A CA 1.784 54.177 52.037 0.594 0.000 0.620 373 A CB -1.331 18.102 19.000 0.722 0.000 0.819 373 A HN 0.404 nan 8.150 nan 0.000 0.442 374 F N 0.452 120.593 119.950 0.319 0.000 2.095 374 F HA -0.212 4.342 4.527 0.045 0.000 0.298 374 F C 2.134 178.024 175.800 0.149 0.000 1.104 374 F CA 2.194 60.266 58.000 0.120 0.000 1.232 374 F CB -1.342 37.509 39.000 -0.248 0.000 0.987 374 F HN 0.368 nan 8.300 nan 0.000 0.475 375 D N 0.137 120.604 120.400 0.112 0.000 2.123 375 D HA -0.077 4.590 4.640 0.045 0.000 0.196 375 D C 2.491 178.849 176.300 0.095 0.000 0.992 375 D CA 1.652 55.703 54.000 0.085 0.000 0.833 375 D CB -1.254 39.588 40.800 0.070 0.000 0.954 375 D HN 0.434 nan 8.370 nan 0.000 0.455 376 G N 0.988 109.875 108.800 0.145 0.000 2.421 376 G HA2 -0.196 3.791 3.960 0.045 0.000 0.216 376 G HA3 -0.196 3.791 3.960 0.045 0.000 0.216 376 G C 1.570 176.466 174.900 -0.008 0.000 1.171 376 G CA 0.299 45.419 45.100 0.033 0.000 0.775 376 G HN 0.175 nan 8.290 nan 0.000 0.543 377 I N 1.390 122.034 120.570 0.123 0.000 2.315 377 I HA -0.088 4.109 4.170 0.045 0.000 0.248 377 I C 2.878 179.051 176.117 0.092 0.000 1.117 377 I CA 1.259 62.627 61.300 0.113 0.000 1.404 377 I CB -1.508 36.660 38.000 0.281 0.000 1.071 377 I HN 0.102 nan 8.210 nan 0.000 0.419 378 T N 1.527 116.140 114.554 0.100 0.000 2.720 378 T HA -0.162 4.215 4.350 0.045 0.000 0.268 378 T C 1.774 176.494 174.700 0.033 0.000 1.037 378 T CA 1.446 63.583 62.100 0.061 0.000 1.144 378 T CB -0.205 68.690 68.868 0.045 0.000 0.864 378 T HN 0.285 nan 8.240 nan 0.000 0.444 379 N N 0.820 119.532 118.700 0.020 0.000 2.142 379 N HA -0.054 4.713 4.740 0.045 0.000 0.186 379 N C 1.857 177.362 175.510 -0.008 0.000 1.023 379 N CA 0.935 53.986 53.050 0.001 0.000 0.852 379 N CB -0.262 38.217 38.487 -0.012 0.000 0.998 379 N HN 0.451 nan 8.380 nan 0.000 0.424 380 K N 1.050 121.437 120.400 -0.023 0.000 2.032 380 K HA -0.099 4.249 4.320 0.045 0.000 0.209 380 K C 1.867 178.472 176.600 0.008 0.000 1.048 380 K CA 1.164 57.436 56.287 -0.026 0.000 0.927 380 K CB -0.065 32.403 32.500 -0.053 0.000 0.712 380 K HN -0.107 nan 8.250 nan 0.000 0.441 381 V N 1.863 121.792 119.914 0.025 0.000 2.295 381 V HA -0.266 3.881 4.120 0.045 0.000 0.246 381 V C 1.849 177.962 176.094 0.031 0.000 1.049 381 V CA 2.240 64.563 62.300 0.039 0.000 1.024 381 V CB -0.765 31.090 31.823 0.052 0.000 0.648 381 V HN 0.465 nan 8.190 nan 0.000 0.447 382 N N -0.060 118.654 118.700 0.023 0.000 2.061 382 N HA -0.198 4.569 4.740 0.045 0.000 0.193 382 N C 2.016 177.534 175.510 0.012 0.000 1.030 382 N CA 1.619 54.678 53.050 0.014 0.000 0.856 382 N CB -0.214 38.280 38.487 0.011 0.000 1.023 382 N HN 0.359 nan 8.380 nan 0.000 0.424 383 S N 0.433 116.141 115.700 0.013 0.000 2.353 383 S HA -0.115 4.382 4.470 0.045 0.000 0.222 383 S C 2.224 176.841 174.600 0.028 0.000 1.035 383 S CA 0.970 59.180 58.200 0.016 0.000 1.025 383 S CB -0.375 62.831 63.200 0.010 0.000 0.902 383 S HN 0.119 nan 8.310 nan 0.000 0.440 384 V N 1.755 121.693 119.914 0.040 0.000 2.343 384 V HA -0.159 3.988 4.120 0.045 0.000 0.247 384 V C 2.009 178.127 176.094 0.040 0.000 1.051 384 V CA 1.574 63.914 62.300 0.067 0.000 1.036 384 V CB -0.597 31.280 31.823 0.091 0.000 0.654 384 V HN 0.440 nan 8.190 nan 0.000 0.451 385 I N -0.576 120.004 120.570 0.016 0.000 2.339 385 I HA -0.127 4.070 4.170 0.045 0.000 0.245 385 I C 2.492 178.582 176.117 -0.046 0.000 1.096 385 I CA 1.234 62.519 61.300 -0.024 0.000 1.408 385 I CB -0.296 37.699 38.000 -0.009 0.000 1.092 385 I HN 0.307 nan 8.210 nan 0.000 0.423 386 E N 0.832 121.019 120.200 -0.022 0.000 2.107 386 E HA -0.157 4.220 4.350 0.045 0.000 0.191 386 E C 1.848 178.435 176.600 -0.022 0.000 0.982 386 E CA 0.660 57.046 56.400 -0.024 0.000 0.809 386 E CB 0.112 29.806 29.700 -0.010 0.000 0.756 386 E HN 0.200 nan 8.360 nan 0.000 0.459 387 K N 0.364 120.760 120.400 -0.006 0.000 2.442 387 K HA -0.076 4.272 4.320 0.045 0.000 0.198 387 K C 0.764 177.363 176.600 -0.003 0.000 1.044 387 K CA 0.365 56.658 56.287 0.010 0.000 0.948 387 K CB -0.307 32.216 32.500 0.037 0.000 0.762 387 K HN 0.143 nan 8.250 nan 0.000 0.472 388 M N 2.552 122.118 119.600 -0.057 0.000 2.220 388 M HA 0.044 4.551 4.480 0.045 0.000 0.343 388 M C -0.139 176.090 176.300 -0.117 0.000 1.470 388 M CA -0.456 54.768 55.300 -0.127 0.000 1.161 388 M CB 0.120 32.551 32.600 -0.282 0.000 1.737 388 M HN -0.089 nan 8.290 nan 0.000 0.464 389 N N 2.954 121.606 118.700 -0.080 0.000 2.492 389 N HA 0.062 4.829 4.740 0.045 0.000 0.262 389 N C -1.160 174.284 175.510 -0.110 0.000 1.202 389 N CA 0.505 53.516 53.050 -0.064 0.000 0.926 389 N CB 0.725 39.202 38.487 -0.017 0.000 1.078 389 N HN 0.718 nan 8.380 nan 0.000 0.454 390 T N 2.924 117.428 114.554 -0.084 0.000 3.296 390 T HA 0.126 4.503 4.350 0.045 0.000 0.333 390 T C -0.401 174.267 174.700 -0.053 0.000 1.280 390 T CA -0.759 61.282 62.100 -0.097 0.000 1.558 390 T CB -0.225 68.577 68.868 -0.111 0.000 0.929 390 T HN 0.666 nan 8.240 nan 0.000 0.596 391 Q N 2.278 122.057 119.800 -0.036 0.000 2.199 391 Q HA 0.515 4.882 4.340 0.045 0.000 0.232 391 Q C -0.368 175.654 176.000 0.036 0.000 0.969 391 Q CA -0.922 54.892 55.803 0.019 0.000 0.925 391 Q CB 1.110 29.868 28.738 0.033 0.000 1.198 391 Q HN 0.515 nan 8.270 nan 0.000 0.494 392 F N 0.725 120.649 119.950 -0.042 0.000 2.538 392 F HA 0.152 4.705 4.527 0.043 0.000 0.371 392 F C -0.357 175.418 175.800 -0.041 0.000 1.087 392 F CA 0.679 58.652 58.000 -0.046 0.000 1.250 392 F CB 0.600 39.578 39.000 -0.038 0.000 1.110 392 F HN 0.597 nan 8.300 nan 0.000 0.570 393 E N 3.575 123.498 120.200 -0.462 0.000 2.392 393 E HA 0.626 5.003 4.350 0.045 0.000 0.279 393 E C -1.624 174.716 176.600 -0.435 0.000 0.964 393 E CA -1.286 54.968 56.400 -0.244 0.000 0.777 393 E CB 1.957 31.582 29.700 -0.125 0.000 1.249 393 E HN 0.628 nan 8.360 nan 0.000 0.449 394 A N 1.760 124.482 122.820 -0.162 0.000 2.319 394 A HA 0.481 4.828 4.320 0.045 0.000 0.310 394 A C 0.293 177.841 177.584 -0.061 0.000 1.152 394 A CA -0.531 51.424 52.037 -0.137 0.000 0.783 394 A CB 0.906 19.898 19.000 -0.014 0.000 1.184 394 A HN 0.375 nan 8.150 nan 0.000 0.474 395 V N 2.698 122.566 119.914 -0.076 0.000 2.500 395 V HA 0.077 4.224 4.120 0.045 0.000 0.243 395 V C 1.755 177.849 176.094 0.000 0.000 1.039 395 V CA 1.435 63.719 62.300 -0.027 0.000 1.053 395 V CB -0.838 30.963 31.823 -0.036 0.000 0.695 395 V HN 0.937 nan 8.190 nan 0.000 0.463 396 G N 1.484 110.272 108.800 -0.020 0.000 2.398 396 G HA2 0.401 4.388 3.960 0.045 0.000 0.246 396 G HA3 0.401 4.388 3.960 0.045 0.000 0.246 396 G C -0.366 174.516 174.900 -0.030 0.000 1.289 396 G CA -0.024 45.070 45.100 -0.011 0.000 0.869 396 G HN 0.150 nan 8.290 nan 0.000 0.543 397 K N 1.291 121.660 120.400 -0.051 0.000 2.444 397 K HA 0.457 4.804 4.320 0.045 0.000 0.252 397 K C -0.662 175.716 176.600 -0.371 0.000 0.993 397 K CA -0.858 55.305 56.287 -0.207 0.000 0.847 397 K CB 2.400 34.758 32.500 -0.238 0.000 1.340 397 K HN 0.457 nan 8.250 nan 0.000 0.446 398 E N 1.505 121.354 120.200 -0.585 0.000 2.158 398 E HA 0.460 4.837 4.350 0.045 0.000 0.271 398 E C -0.868 175.279 176.600 -0.755 0.000 0.911 398 E CA -0.464 55.643 56.400 -0.487 0.000 0.767 398 E CB 0.988 30.497 29.700 -0.319 0.000 1.120 398 E HN 0.282 nan 8.360 nan 0.000 0.405 399 F N 0.257 120.206 119.950 -0.001 0.000 2.578 399 F HA 0.242 4.787 4.527 0.030 0.000 0.311 399 F C 0.864 176.680 175.800 0.028 0.000 1.094 399 F CA -0.898 57.111 58.000 0.015 0.000 0.923 399 F CB 1.628 40.639 39.000 0.018 0.000 1.230 399 F HN 0.242 nan 8.300 nan 0.000 0.450 400 S N 0.707 116.548 115.700 0.236 0.000 2.686 400 S HA 0.196 4.694 4.470 0.045 0.000 0.270 400 S C 0.842 175.530 174.600 0.146 0.000 1.194 400 S CA -0.391 57.910 58.200 0.168 0.000 0.990 400 S CB 0.760 64.056 63.200 0.160 0.000 1.029 400 S HN 0.699 nan 8.310 nan 0.000 0.560 401 N N 0.233 119.001 118.700 0.114 0.000 2.515 401 N HA -0.015 4.752 4.740 0.045 0.000 0.185 401 N C 0.712 176.263 175.510 0.069 0.000 1.109 401 N CA 0.585 53.686 53.050 0.085 0.000 0.903 401 N CB -0.679 37.852 38.487 0.072 0.000 0.969 401 N HN 0.642 nan 8.380 nan 0.000 0.450 402 L N -0.157 121.112 121.223 0.078 0.000 2.872 402 L HA 0.293 4.660 4.340 0.045 0.000 0.245 402 L C 0.168 177.074 176.870 0.059 0.000 1.211 402 L CA 0.068 54.944 54.840 0.061 0.000 1.013 402 L CB 0.152 42.247 42.059 0.061 0.000 1.326 402 L HN 0.033 nan 8.230 nan 0.000 0.525 403 E N -0.777 119.465 120.200 0.070 0.000 2.989 403 E HA 0.115 4.492 4.350 0.045 0.000 0.207 403 E C 0.972 177.542 176.600 -0.050 0.000 0.989 403 E CA -0.265 56.162 56.400 0.045 0.000 1.186 403 E CB 0.634 30.423 29.700 0.149 0.000 1.141 403 E HN 0.079 nan 8.360 nan 0.000 0.454 404 R N 0.682 121.160 120.500 -0.037 0.000 2.105 404 R HA -0.068 4.300 4.340 0.045 0.000 0.239 404 R C 1.833 178.057 176.300 -0.126 0.000 1.135 404 R CA 1.386 57.443 56.100 -0.073 0.000 0.967 404 R CB -0.137 30.144 30.300 -0.031 0.000 0.861 404 R HN 0.147 nan 8.270 nan 0.000 0.442 405 R N -0.515 119.926 120.500 -0.099 0.000 2.092 405 R HA -0.070 4.297 4.340 0.045 0.000 0.231 405 R C 2.010 178.213 176.300 -0.162 0.000 1.119 405 R CA 1.117 57.156 56.100 -0.102 0.000 0.970 405 R CB -0.463 29.802 30.300 -0.059 0.000 0.864 405 R HN 0.110 nan 8.270 nan 0.000 0.440 406 L N 1.336 122.430 121.223 -0.215 0.000 2.072 406 L HA -0.101 4.266 4.340 0.045 0.000 0.205 406 L C 2.165 178.633 176.870 -0.670 0.000 1.079 406 L CA 1.808 56.467 54.840 -0.301 0.000 0.752 406 L CB -0.454 41.491 42.059 -0.191 0.000 0.906 406 L HN 0.139 nan 8.230 nan 0.000 0.436 407 E N -0.684 118.943 120.200 -0.955 0.000 2.110 407 E HA -0.303 4.074 4.350 0.045 0.000 0.193 407 E C 1.968 178.309 176.600 -0.431 0.000 0.988 407 E CA 1.480 57.209 56.400 -1.119 0.000 0.804 407 E CB -0.179 29.149 29.700 -0.619 0.000 0.745 407 E HN 0.617 nan 8.360 nan 0.000 0.458 408 N N -0.132 118.409 118.700 -0.265 0.000 2.188 408 N HA -0.159 4.608 4.740 0.045 0.000 0.184 408 N C 1.792 177.238 175.510 -0.107 0.000 1.018 408 N CA 0.918 53.887 53.050 -0.136 0.000 0.858 408 N CB -0.190 38.239 38.487 -0.097 0.000 0.989 408 N HN 0.210 nan 8.380 nan 0.000 0.426 409 L N 1.225 122.374 121.223 -0.124 0.000 1.970 409 L HA -0.154 4.213 4.340 0.045 0.000 0.212 409 L C 1.891 178.739 176.870 -0.036 0.000 1.071 409 L CA 1.889 56.686 54.840 -0.072 0.000 0.751 409 L CB -1.525 40.495 42.059 -0.066 0.000 0.889 409 L HN 0.278 nan 8.230 nan 0.000 0.432 410 N N -0.318 118.350 118.700 -0.052 0.000 2.137 410 N HA -0.292 4.475 4.740 0.045 0.000 0.190 410 N C 1.965 177.513 175.510 0.063 0.000 1.017 410 N CA 1.951 55.033 53.050 0.054 0.000 0.859 410 N CB -0.261 38.312 38.487 0.143 0.000 1.002 410 N HN 0.479 nan 8.380 nan 0.000 0.428 411 K N 0.291 120.699 120.400 0.012 0.000 2.057 411 K HA -0.176 4.171 4.320 0.045 0.000 0.206 411 K C 1.911 178.527 176.600 0.027 0.000 1.050 411 K CA 1.247 57.551 56.287 0.029 0.000 0.935 411 K CB -0.148 32.355 32.500 0.004 0.000 0.715 411 K HN 0.011 nan 8.250 nan 0.000 0.439 412 K N 0.989 121.388 120.400 -0.001 0.000 2.147 412 K HA -0.109 4.238 4.320 0.045 0.000 0.205 412 K C 2.071 178.663 176.600 -0.013 0.000 1.049 412 K CA 1.414 57.692 56.287 -0.014 0.000 0.936 412 K CB -0.129 32.351 32.500 -0.033 0.000 0.722 412 K HN 0.207 nan 8.250 nan 0.000 0.446 413 M N 0.075 119.687 119.600 0.021 0.000 2.123 413 M HA -0.145 4.363 4.480 0.045 0.000 0.263 413 M C 1.386 177.771 176.300 0.142 0.000 1.069 413 M CA 1.634 56.958 55.300 0.040 0.000 1.133 413 M CB -0.069 32.611 32.600 0.134 0.000 1.356 413 M HN 0.100 nan 8.290 nan 0.000 0.415 414 E N 0.819 121.132 120.200 0.187 0.000 2.077 414 E HA -0.203 4.174 4.350 0.045 0.000 0.193 414 E C 1.619 178.337 176.600 0.196 0.000 0.989 414 E CA 1.425 57.968 56.400 0.237 0.000 0.800 414 E CB -0.559 29.244 29.700 0.170 0.000 0.746 414 E HN 0.581 nan 8.360 nan 0.000 0.452 415 D N 0.090 120.555 120.400 0.109 0.000 2.117 415 D HA -0.105 4.562 4.640 0.045 0.000 0.197 415 D C 1.966 178.292 176.300 0.044 0.000 0.987 415 D CA 1.430 55.476 54.000 0.076 0.000 0.829 415 D CB -0.634 40.185 40.800 0.030 0.000 0.961 415 D HN 0.294 nan 8.370 nan 0.000 0.460 416 G N -0.072 108.710 108.800 -0.030 0.000 2.421 416 G HA2 -0.253 3.734 3.960 0.045 0.000 0.216 416 G HA3 -0.253 3.734 3.960 0.045 0.000 0.216 416 G C 1.400 176.219 174.900 -0.134 0.000 1.171 416 G CA 0.286 45.293 45.100 -0.155 0.000 0.775 416 G HN 0.178 nan 8.290 nan 0.000 0.543 417 F N 0.204 120.211 119.950 0.095 0.000 2.234 417 F HA 0.075 4.628 4.527 0.043 0.000 0.299 417 F C 2.387 178.338 175.800 0.252 0.000 1.087 417 F CA 0.638 58.739 58.000 0.168 0.000 1.340 417 F CB -0.576 38.581 39.000 0.263 0.000 1.031 417 F HN 0.121 nan 8.300 nan 0.000 0.500 418 L N 0.266 121.706 121.223 0.362 0.000 2.046 418 L HA -0.194 4.173 4.340 0.045 0.000 0.208 418 L C 1.857 178.844 176.870 0.196 0.000 1.077 418 L CA 1.910 56.927 54.840 0.295 0.000 0.747 418 L CB -0.923 41.278 42.059 0.236 0.000 0.896 418 L HN -0.057 nan 8.230 nan 0.000 0.432 419 D N -0.738 119.726 120.400 0.107 0.000 2.097 419 D HA -0.170 4.497 4.640 0.045 0.000 0.195 419 D C 2.358 178.687 176.300 0.049 0.000 0.989 419 D CA 1.680 55.706 54.000 0.044 0.000 0.827 419 D CB -0.432 40.352 40.800 -0.028 0.000 0.966 419 D HN 0.267 nan 8.370 nan 0.000 0.456 420 V N -0.058 119.863 119.914 0.011 0.000 2.255 420 V HA -0.244 3.903 4.120 0.045 0.000 0.247 420 V C 2.178 178.257 176.094 -0.025 0.000 1.051 420 V CA 1.650 63.906 62.300 -0.074 0.000 1.018 420 V CB -0.684 31.008 31.823 -0.218 0.000 0.641 420 V HN 0.298 nan 8.190 nan 0.000 0.445 421 W N 0.028 121.424 121.300 0.161 0.000 2.381 421 W HA -0.140 4.546 4.660 0.043 0.000 0.301 421 W C 2.698 179.237 176.519 0.033 0.000 1.205 421 W CA 1.513 58.953 57.345 0.158 0.000 1.285 421 W CB -0.780 28.815 29.460 0.224 0.000 1.133 421 W HN 0.119 nan 8.180 nan 0.000 0.521 422 T N -0.579 114.102 114.554 0.212 0.000 2.737 422 T HA -0.295 4.083 4.350 0.045 0.000 0.265 422 T C 1.363 176.090 174.700 0.045 0.000 1.038 422 T CA 1.582 63.709 62.100 0.044 0.000 1.144 422 T CB -0.803 68.080 68.868 0.026 0.000 0.866 422 T HN 0.122 nan 8.240 nan 0.000 0.434 423 Y N 2.480 122.760 120.300 -0.033 0.000 2.145 423 Y HA -0.148 4.429 4.550 0.046 0.000 0.286 423 Y C 2.248 178.116 175.900 -0.052 0.000 1.145 423 Y CA 1.259 59.329 58.100 -0.050 0.000 1.148 423 Y CB -0.450 37.980 38.460 -0.050 0.000 0.981 423 Y HN 0.102 nan 8.280 nan 0.000 0.507 424 N N 0.098 118.836 118.700 0.063 0.000 2.188 424 N HA -0.128 4.639 4.740 0.045 0.000 0.184 424 N C 1.925 177.402 175.510 -0.055 0.000 1.018 424 N CA 1.369 54.410 53.050 -0.016 0.000 0.858 424 N CB -0.701 37.801 38.487 0.026 0.000 0.989 424 N HN 0.490 nan 8.380 nan 0.000 0.426 425 A N 1.420 124.183 122.820 -0.096 0.000 1.877 425 A HA -0.120 4.227 4.320 0.045 0.000 0.216 425 A C 2.031 179.453 177.584 -0.270 0.000 1.186 425 A CA 1.218 53.057 52.037 -0.329 0.000 0.620 425 A CB -0.368 18.056 19.000 -0.959 0.000 0.822 425 A HN 0.182 nan 8.150 nan 0.000 0.443 426 E N -0.308 119.747 120.200 -0.242 0.000 2.051 426 E HA -0.180 4.197 4.350 0.045 0.000 0.192 426 E C 1.946 178.421 176.600 -0.208 0.000 0.991 426 E CA 1.132 57.408 56.400 -0.207 0.000 0.799 426 E CB -0.433 29.156 29.700 -0.184 0.000 0.748 426 E HN 0.453 nan 8.360 nan 0.000 0.449 427 L N 0.626 121.677 121.223 -0.287 0.000 2.083 427 L HA -0.154 4.213 4.340 0.045 0.000 0.209 427 L C 2.421 179.201 176.870 -0.150 0.000 1.083 427 L CA 0.894 55.572 54.840 -0.271 0.000 0.752 427 L CB -0.808 41.006 42.059 -0.409 0.000 0.899 427 L HN 0.133 nan 8.230 nan 0.000 0.433 428 L N -1.338 119.819 121.223 -0.111 0.000 2.027 428 L HA -0.125 4.242 4.340 0.045 0.000 0.206 428 L C 2.397 179.244 176.870 -0.038 0.000 1.074 428 L CA 1.529 56.342 54.840 -0.045 0.000 0.745 428 L CB -0.520 41.547 42.059 0.013 0.000 0.898 428 L HN 0.014 nan 8.230 nan 0.000 0.433 429 V N -0.217 119.665 119.914 -0.054 0.000 2.295 429 V HA -0.315 3.832 4.120 0.045 0.000 0.246 429 V C 2.593 178.661 176.094 -0.042 0.000 1.049 429 V CA 2.084 64.361 62.300 -0.039 0.000 1.024 429 V CB -0.575 31.215 31.823 -0.055 0.000 0.648 429 V HN 0.434 nan 8.190 nan 0.000 0.447 430 L N -1.260 119.924 121.223 -0.066 0.000 2.012 430 L HA -0.271 4.096 4.340 0.045 0.000 0.210 430 L C 2.545 179.388 176.870 -0.045 0.000 1.073 430 L CA 1.983 56.787 54.840 -0.059 0.000 0.748 430 L CB -0.521 41.490 42.059 -0.080 0.000 0.891 430 L HN 0.321 nan 8.230 nan 0.000 0.431 431 M N -0.996 118.573 119.600 -0.051 0.000 2.099 431 M HA -0.158 4.349 4.480 0.045 0.000 0.262 431 M C 2.251 178.537 176.300 -0.023 0.000 1.067 431 M CA 1.472 56.749 55.300 -0.037 0.000 1.124 431 M CB -0.229 32.346 32.600 -0.042 0.000 1.353 431 M HN 0.105 nan 8.290 nan 0.000 0.410 432 E N 0.259 120.447 120.200 -0.019 0.000 2.152 432 E HA -0.103 4.274 4.350 0.045 0.000 0.192 432 E C 1.636 178.232 176.600 -0.006 0.000 0.983 432 E CA 0.877 57.269 56.400 -0.014 0.000 0.818 432 E CB -0.502 29.195 29.700 -0.006 0.000 0.758 432 E HN 0.476 nan 8.360 nan 0.000 0.467 433 N N 1.160 119.857 118.700 -0.004 0.000 2.142 433 N HA -0.167 4.600 4.740 0.045 0.000 0.186 433 N C 1.790 177.306 175.510 0.010 0.000 1.023 433 N CA 1.073 54.127 53.050 0.007 0.000 0.852 433 N CB -0.288 38.199 38.487 0.000 0.000 0.998 433 N HN 0.164 nan 8.380 nan 0.000 0.424 434 E N 1.486 121.686 120.200 -0.000 0.000 2.038 434 E HA -0.091 4.286 4.350 0.045 0.000 0.195 434 E C 1.836 178.450 176.600 0.023 0.000 1.000 434 E CA 1.371 57.773 56.400 0.004 0.000 0.803 434 E CB -0.041 29.655 29.700 -0.007 0.000 0.750 434 E HN 0.257 nan 8.360 nan 0.000 0.448 435 R N -0.616 119.894 120.500 0.018 0.000 2.096 435 R HA -0.074 4.293 4.340 0.045 0.000 0.235 435 R C 2.449 178.776 176.300 0.044 0.000 1.127 435 R CA 1.671 57.789 56.100 0.030 0.000 0.968 435 R CB -0.555 29.744 30.300 -0.002 0.000 0.861 435 R HN 0.225 nan 8.270 nan 0.000 0.440 436 T N 1.488 116.056 114.554 0.024 0.000 2.746 436 T HA -0.089 4.288 4.350 0.045 0.000 0.267 436 T C 1.691 176.439 174.700 0.080 0.000 1.039 436 T CA 0.896 63.014 62.100 0.029 0.000 1.142 436 T CB -0.084 68.804 68.868 0.034 0.000 0.866 436 T HN -0.015 nan 8.240 nan 0.000 0.444 437 L N 1.555 122.835 121.223 0.096 0.000 2.046 437 L HA -0.048 4.319 4.340 0.045 0.000 0.208 437 L C 2.211 179.136 176.870 0.092 0.000 1.077 437 L CA 1.662 56.564 54.840 0.103 0.000 0.747 437 L CB -0.947 41.137 42.059 0.042 0.000 0.896 437 L HN 0.196 nan 8.230 nan 0.000 0.432 438 D N -1.327 119.140 120.400 0.112 0.000 2.117 438 D HA -0.227 4.440 4.640 0.045 0.000 0.197 438 D C 2.094 178.503 176.300 0.183 0.000 0.987 438 D CA 0.919 55.037 54.000 0.197 0.000 0.829 438 D CB -0.248 40.694 40.800 0.238 0.000 0.961 438 D HN 0.202 nan 8.370 nan 0.000 0.460 439 F N 2.344 122.256 119.950 -0.063 0.000 2.043 439 F HA -0.266 4.289 4.527 0.046 0.000 0.297 439 F C 2.444 178.098 175.800 -0.244 0.000 1.121 439 F CA 1.659 59.546 58.000 -0.188 0.000 1.199 439 F CB -0.599 38.250 39.000 -0.252 0.000 0.968 439 F HN 0.050 nan 8.300 nan 0.000 0.478 440 H N -0.458 118.506 119.070 -0.178 0.000 2.289 440 H HA -0.197 4.386 4.556 0.045 0.000 0.296 440 H C 2.094 177.188 175.328 -0.389 0.000 1.091 440 H CA 1.879 57.744 56.048 -0.306 0.000 1.274 440 H CB -0.966 28.683 29.762 -0.187 0.000 1.364 440 H HN 0.300 nan 8.280 nan 0.000 0.490 441 D N 0.216 120.538 120.400 -0.130 0.000 2.106 441 D HA -0.156 4.512 4.640 0.045 0.000 0.191 441 D C 2.461 178.598 176.300 -0.272 0.000 0.997 441 D CA 1.710 55.612 54.000 -0.162 0.000 0.834 441 D CB -0.278 40.539 40.800 0.027 0.000 0.956 441 D HN 0.220 nan 8.370 nan 0.000 0.448 442 S N -0.516 114.902 115.700 -0.470 0.000 2.370 442 S HA -0.187 4.310 4.470 0.045 0.000 0.226 442 S C 1.800 176.029 174.600 -0.618 0.000 1.033 442 S CA 1.490 59.143 58.200 -0.910 0.000 1.011 442 S CB -0.340 62.108 63.200 -1.252 0.000 0.852 442 S HN 0.240 nan 8.310 nan 0.000 0.457 443 N N 1.015 119.305 118.700 -0.684 0.000 2.120 443 N HA -0.041 4.726 4.740 0.045 0.000 0.188 443 N C 1.803 176.909 175.510 -0.674 0.000 1.024 443 N CA 1.438 54.038 53.050 -0.750 0.000 0.852 443 N CB -0.881 36.934 38.487 -1.120 0.000 1.003 443 N HN 0.318 nan 8.380 nan 0.000 0.424 444 V N 1.434 120.954 119.914 -0.658 0.000 2.343 444 V HA -0.201 3.946 4.120 0.045 0.000 0.247 444 V C 2.415 178.417 176.094 -0.153 0.000 1.051 444 V CA 1.407 63.473 62.300 -0.389 0.000 1.036 444 V CB -0.455 31.172 31.823 -0.328 0.000 0.654 444 V HN 0.208 nan 8.190 nan 0.000 0.451 445 K N 1.237 121.554 120.400 -0.139 0.000 2.044 445 K HA -0.193 4.154 4.320 0.045 0.000 0.210 445 K C 1.832 178.495 176.600 0.105 0.000 1.049 445 K CA 1.893 58.215 56.287 0.058 0.000 0.927 445 K CB -0.636 31.905 32.500 0.068 0.000 0.713 445 K HN 0.438 nan 8.250 nan 0.000 0.443 446 N N 0.299 118.967 118.700 -0.054 0.000 2.188 446 N HA -0.134 4.633 4.740 0.045 0.000 0.184 446 N C 1.539 177.068 175.510 0.031 0.000 1.018 446 N CA 1.073 54.108 53.050 -0.025 0.000 0.858 446 N CB -0.302 38.117 38.487 -0.113 0.000 0.989 446 N HN 0.185 nan 8.380 nan 0.000 0.426 447 L N -0.051 121.177 121.223 0.008 0.000 2.072 447 L HA -0.076 4.292 4.340 0.045 0.000 0.205 447 L C 2.127 179.096 176.870 0.166 0.000 1.079 447 L CA 1.393 56.267 54.840 0.056 0.000 0.752 447 L CB -0.966 41.079 42.059 -0.024 0.000 0.906 447 L HN 0.130 nan 8.230 nan 0.000 0.436 448 Y N 0.445 120.811 120.300 0.110 0.000 2.114 448 Y HA -0.304 4.273 4.550 0.045 0.000 0.282 448 Y C 2.260 178.308 175.900 0.247 0.000 1.165 448 Y CA 2.325 60.574 58.100 0.249 0.000 1.148 448 Y CB -0.329 38.313 38.460 0.303 0.000 0.972 448 Y HN 0.306 nan 8.280 nan 0.000 0.504 449 D N -0.051 120.482 120.400 0.221 0.000 2.224 449 D HA -0.153 4.514 4.640 0.045 0.000 0.205 449 D C 2.042 178.339 176.300 -0.005 0.000 0.965 449 D CA 1.021 55.082 54.000 0.101 0.000 0.852 449 D CB -0.203 40.687 40.800 0.150 0.000 0.947 449 D HN 0.423 nan 8.370 nan 0.000 0.494 450 K N 0.772 121.185 120.400 0.022 0.000 2.057 450 K HA -0.111 4.237 4.320 0.045 0.000 0.207 450 K C 1.938 178.501 176.600 -0.061 0.000 1.049 450 K CA 0.819 57.112 56.287 0.010 0.000 0.931 450 K CB 0.130 32.668 32.500 0.062 0.000 0.714 450 K HN -0.085 nan 8.250 nan 0.000 0.440 451 V N 1.143 120.987 119.914 -0.116 0.000 2.283 451 V HA -0.191 3.956 4.120 0.045 0.000 0.243 451 V C 2.524 178.244 176.094 -0.624 0.000 1.039 451 V CA 1.890 64.001 62.300 -0.316 0.000 1.016 451 V CB -0.572 31.077 31.823 -0.291 0.000 0.650 451 V HN 0.408 nan 8.190 nan 0.000 0.449 452 R N -0.189 119.893 120.500 -0.698 0.000 2.113 452 R HA -0.237 4.130 4.340 0.045 0.000 0.244 452 R C 2.229 178.351 176.300 -0.295 0.000 1.142 452 R CA 2.305 58.061 56.100 -0.574 0.000 0.953 452 R CB -0.281 29.924 30.300 -0.157 0.000 0.860 452 R HN 0.424 nan 8.270 nan 0.000 0.438 453 M N -0.123 119.372 119.600 -0.175 0.000 2.394 453 M HA -0.109 4.398 4.480 0.045 0.000 0.264 453 M C 2.136 178.388 176.300 -0.080 0.000 1.073 453 M CA 1.306 56.550 55.300 -0.093 0.000 1.111 453 M CB 0.092 32.667 32.600 -0.041 0.000 1.401 453 M HN 0.272 nan 8.290 nan 0.000 0.448 454 Q N 0.004 119.741 119.800 -0.106 0.000 2.062 454 Q HA -0.094 4.273 4.340 0.045 0.000 0.196 454 Q C 1.932 177.947 176.000 0.026 0.000 0.967 454 Q CA 0.984 56.784 55.803 -0.005 0.000 0.832 454 Q CB 0.094 28.820 28.738 -0.021 0.000 0.899 454 Q HN 0.335 nan 8.270 nan 0.000 0.442 455 L N 0.361 121.451 121.223 -0.222 0.000 2.072 455 L HA -0.058 4.309 4.340 0.045 0.000 0.205 455 L C 1.053 178.010 176.870 0.145 0.000 1.079 455 L CA 1.348 56.079 54.840 -0.181 0.000 0.752 455 L CB -0.856 40.920 42.059 -0.472 0.000 0.906 455 L HN 0.214 nan 8.230 nan 0.000 0.436 456 R N -0.157 120.350 120.500 0.011 0.000 3.895 456 R HA -0.273 4.094 4.340 0.045 0.000 0.431 456 R C 0.824 177.232 176.300 0.179 0.000 0.241 456 R CA 1.587 57.716 56.100 0.049 0.000 1.369 456 R CB -1.638 28.599 30.300 -0.105 0.000 1.017 456 R HN 0.439 nan 8.270 nan 0.000 0.556 457 D N 0.716 121.285 120.400 0.281 0.000 2.324 457 D HA 0.004 4.671 4.640 0.045 0.000 0.235 457 D C 0.351 176.943 176.300 0.486 0.000 1.095 457 D CA 0.378 54.580 54.000 0.337 0.000 0.871 457 D CB -0.372 40.581 40.800 0.256 0.000 0.906 457 D HN 0.268 nan 8.370 nan 0.000 0.522 458 N N -0.166 118.849 118.700 0.526 0.000 2.383 458 N HA 0.099 4.866 4.740 0.045 0.000 0.192 458 N C -0.428 175.362 175.510 0.467 0.000 1.141 458 N CA 0.034 53.439 53.050 0.592 0.000 0.851 458 N CB 1.150 40.020 38.487 0.639 0.000 0.976 458 N HN 0.160 nan 8.380 nan 0.000 0.465 459 V N -0.387 119.663 119.914 0.227 0.000 3.178 459 V HA 0.320 4.467 4.120 0.045 0.000 0.302 459 V C -1.404 174.582 176.094 -0.181 0.000 1.262 459 V CA -0.976 61.210 62.300 -0.190 0.000 1.030 459 V CB 2.820 34.459 31.823 -0.306 0.000 1.074 459 V HN -0.194 nan 8.190 nan 0.000 0.438 460 K N 2.568 122.764 120.400 -0.340 0.000 2.213 460 K HA 0.431 4.778 4.320 0.045 0.000 0.270 460 K C -0.373 176.187 176.600 -0.066 0.000 1.002 460 K CA -0.340 55.842 56.287 -0.175 0.000 0.868 460 K CB 1.201 33.539 32.500 -0.270 0.000 1.093 460 K HN 0.734 nan 8.250 nan 0.000 0.454 461 E N 5.787 125.979 120.200 -0.013 0.000 1.996 461 E HA 0.009 4.386 4.350 0.045 0.000 0.280 461 E C 0.598 177.113 176.600 -0.141 0.000 1.092 461 E CA -0.374 55.953 56.400 -0.123 0.000 0.862 461 E CB 0.386 30.076 29.700 -0.016 0.000 1.066 461 E HN 0.528 nan 8.360 nan 0.000 0.396 462 L N 3.725 124.837 121.223 -0.184 0.000 2.083 462 L HA 0.006 4.373 4.340 0.045 0.000 0.209 462 L C 1.697 178.516 176.870 -0.084 0.000 1.083 462 L CA 2.019 56.795 54.840 -0.106 0.000 0.752 462 L CB -1.369 40.639 42.059 -0.086 0.000 0.899 462 L HN 0.947 nan 8.230 nan 0.000 0.433 463 G N 0.051 108.788 108.800 -0.106 0.000 2.168 463 G HA2 -0.237 3.751 3.960 0.045 0.000 0.197 463 G HA3 -0.237 3.751 3.960 0.045 0.000 0.197 463 G C 0.391 175.299 174.900 0.012 0.000 0.997 463 G CA 0.405 45.448 45.100 -0.095 0.000 0.658 463 G HN 0.481 nan 8.290 nan 0.000 0.513 464 N N -0.364 118.371 118.700 0.058 0.000 2.184 464 N HA 0.446 5.214 4.740 0.045 0.000 0.234 464 N C 1.381 176.972 175.510 0.135 0.000 1.282 464 N CA 0.779 53.897 53.050 0.114 0.000 0.877 464 N CB 0.360 38.877 38.487 0.050 0.000 1.184 464 N HN 1.530 nan 8.380 nan 0.000 0.510 465 G N -0.561 108.357 108.800 0.197 0.000 2.201 465 G HA2 -0.208 3.779 3.960 0.045 0.000 0.212 465 G HA3 -0.208 3.779 3.960 0.045 0.000 0.212 465 G C -0.220 174.807 174.900 0.213 0.000 0.994 465 G CA 0.018 45.274 45.100 0.260 0.000 0.644 465 G HN 0.432 nan 8.290 nan 0.000 0.508 466 c N 0.533 119.140 118.600 0.012 0.000 2.391 466 c HA 0.849 5.446 4.570 0.045 0.000 0.339 466 c C -0.244 173.621 174.090 -0.374 0.000 1.205 466 c CA -0.657 55.639 56.329 -0.056 0.000 1.937 466 c CB 0.473 42.991 42.510 0.014 0.000 2.341 466 c HN 0.288 nan 8.230 nan 0.000 0.516 467 F N 1.292 121.178 119.950 -0.105 0.000 2.493 467 F HA 0.415 4.969 4.527 0.045 0.000 0.329 467 F C 0.226 175.765 175.800 -0.435 0.000 1.126 467 F CA -0.428 57.385 58.000 -0.312 0.000 0.937 467 F CB 1.080 39.794 39.000 -0.477 0.000 1.146 467 F HN 0.556 nan 8.300 nan 0.000 0.442 468 E N 4.156 124.212 120.200 -0.239 0.000 2.092 468 E HA 0.353 4.731 4.350 0.045 0.000 0.271 468 E C -1.014 175.372 176.600 -0.358 0.000 0.919 468 E CA -0.582 55.672 56.400 -0.242 0.000 0.760 468 E CB 0.689 30.292 29.700 -0.163 0.000 1.106 468 E HN 0.384 nan 8.360 nan 0.000 0.408 469 F N 2.547 122.357 119.950 -0.233 0.000 2.490 469 F HA 0.009 4.564 4.527 0.045 0.000 0.336 469 F C 0.747 176.356 175.800 -0.318 0.000 1.178 469 F CA 0.205 57.994 58.000 -0.352 0.000 1.301 469 F CB 0.351 39.047 39.000 -0.507 0.000 1.175 469 F HN 0.611 nan 8.300 nan 0.000 0.593 470 Y N -0.449 119.908 120.300 0.094 0.000 2.468 470 Y HA 0.125 4.702 4.550 0.045 0.000 0.268 470 Y C 0.082 176.088 175.900 0.177 0.000 1.177 470 Y CA -0.263 57.917 58.100 0.132 0.000 1.265 470 Y CB -0.954 37.611 38.460 0.175 0.000 1.103 470 Y HN 0.550 nan 8.280 nan 0.000 0.522 471 H N -3.802 115.422 119.070 0.257 0.000 2.960 471 H HA 0.540 5.124 4.556 0.045 0.000 0.338 471 H C -0.864 174.475 175.328 0.019 0.000 1.261 471 H CA -1.548 54.580 56.048 0.133 0.000 1.136 471 H CB 0.670 30.508 29.762 0.126 0.000 1.875 471 H HN -0.427 nan 8.280 nan 0.000 0.550 472 K N 0.763 121.253 120.400 0.150 0.000 2.368 472 K HA 0.268 4.616 4.320 0.045 0.000 0.282 472 K C -0.803 175.758 176.600 -0.065 0.000 1.035 472 K CA -0.262 56.038 56.287 0.021 0.000 0.973 472 K CB 0.876 33.412 32.500 0.061 0.000 0.957 472 K HN 0.681 nan 8.250 nan 0.000 0.474 473 c N 5.448 123.877 118.600 -0.284 0.000 2.534 473 c HA 0.231 4.828 4.570 0.045 0.000 0.309 473 c C -0.217 173.700 174.090 -0.288 0.000 1.072 473 c CA -0.832 55.207 56.329 -0.483 0.000 1.441 473 c CB -0.887 40.878 42.510 -1.241 0.000 1.906 473 c HN 0.913 nan 8.230 nan 0.000 0.429 474 D N 2.797 123.098 120.400 -0.164 0.000 2.478 474 D HA 0.212 4.879 4.640 0.045 0.000 0.274 474 D C 0.775 176.995 176.300 -0.134 0.000 1.234 474 D CA -0.202 53.735 54.000 -0.104 0.000 1.069 474 D CB 0.474 41.246 40.800 -0.046 0.000 1.113 474 D HN 0.360 nan 8.370 nan 0.000 0.571 475 D N -1.044 119.288 120.400 -0.113 0.000 2.178 475 D HA -0.125 4.543 4.640 0.045 0.000 0.201 475 D C 1.595 177.816 176.300 -0.131 0.000 0.980 475 D CA 1.042 54.947 54.000 -0.159 0.000 0.842 475 D CB -0.018 40.712 40.800 -0.116 0.000 0.948 475 D HN 0.449 nan 8.370 nan 0.000 0.472 476 E N 0.128 120.281 120.200 -0.077 0.000 2.072 476 E HA -0.118 4.259 4.350 0.045 0.000 0.191 476 E C 2.117 178.696 176.600 -0.035 0.000 0.985 476 E CA 0.536 56.908 56.400 -0.046 0.000 0.801 476 E CB -0.532 29.158 29.700 -0.017 0.000 0.750 476 E HN 0.260 nan 8.360 nan 0.000 0.452 477 c N 0.180 118.756 118.600 -0.041 0.000 2.413 477 c HA -0.157 4.440 4.570 0.045 0.000 0.276 477 c C 2.487 176.537 174.090 -0.066 0.000 1.236 477 c CA 1.130 57.440 56.329 -0.032 0.000 1.735 477 c CB -0.942 41.474 42.510 -0.157 0.000 2.031 477 c HN 0.420 nan 8.230 nan 0.000 0.474 478 M N 0.963 120.465 119.600 -0.163 0.000 2.065 478 M HA -0.162 4.345 4.480 0.045 0.000 0.259 478 M C 2.122 178.330 176.300 -0.154 0.000 1.069 478 M CA 2.005 57.195 55.300 -0.182 0.000 1.110 478 M CB -2.141 30.270 32.600 -0.315 0.000 1.328 478 M HN 0.661 nan 8.290 nan 0.000 0.405 479 N N 0.155 118.770 118.700 -0.141 0.000 2.137 479 N HA -0.172 4.595 4.740 0.045 0.000 0.190 479 N C 1.736 177.214 175.510 -0.054 0.000 1.017 479 N CA 1.868 54.855 53.050 -0.104 0.000 0.859 479 N CB 0.138 38.581 38.487 -0.075 0.000 1.002 479 N HN 0.419 nan 8.380 nan 0.000 0.428 480 S N -0.231 115.467 115.700 -0.003 0.000 2.402 480 S HA -0.056 4.441 4.470 0.045 0.000 0.229 480 S C 2.049 176.701 174.600 0.088 0.000 1.021 480 S CA 0.901 59.136 58.200 0.058 0.000 0.974 480 S CB -0.458 62.805 63.200 0.105 0.000 0.800 480 S HN 0.130 nan 8.310 nan 0.000 0.484 481 V N 2.083 122.033 119.914 0.060 0.000 2.358 481 V HA -0.106 4.041 4.120 0.045 0.000 0.246 481 V C 2.665 178.694 176.094 -0.108 0.000 1.047 481 V CA 2.029 64.333 62.300 0.007 0.000 1.035 481 V CB -0.646 31.160 31.823 -0.027 0.000 0.658 481 V HN 0.507 nan 8.190 nan 0.000 0.452 482 K N 1.255 121.506 120.400 -0.248 0.000 2.148 482 K HA -0.133 4.214 4.320 0.045 0.000 0.204 482 K C 1.444 178.004 176.600 -0.067 0.000 1.050 482 K CA 1.566 57.608 56.287 -0.408 0.000 0.942 482 K CB -0.223 31.966 32.500 -0.519 0.000 0.724 482 K HN 0.686 nan 8.250 nan 0.000 0.446 483 N N -0.872 117.820 118.700 -0.014 0.000 2.235 483 N HA 0.062 4.829 4.740 0.045 0.000 0.209 483 N C 0.478 176.023 175.510 0.059 0.000 1.122 483 N CA 0.479 53.554 53.050 0.042 0.000 0.845 483 N CB 0.908 39.414 38.487 0.032 0.000 1.004 483 N HN 0.118 nan 8.380 nan 0.000 0.499 484 G N -0.270 108.570 108.800 0.067 0.000 2.149 484 G HA2 -0.266 3.721 3.960 0.045 0.000 0.235 484 G HA3 -0.266 3.721 3.960 0.045 0.000 0.235 484 G C 0.429 175.383 174.900 0.090 0.000 1.018 484 G CA 0.629 45.777 45.100 0.081 0.000 0.728 484 G HN 0.811 nan 8.290 nan 0.000 0.508 485 T N -3.310 111.306 114.554 0.104 0.000 3.231 485 T HA 0.399 4.777 4.350 0.045 0.000 0.292 485 T C 0.569 175.349 174.700 0.133 0.000 1.001 485 T CA 0.036 62.193 62.100 0.095 0.000 0.920 485 T CB 0.155 69.057 68.868 0.057 0.000 1.140 485 T HN 1.050 nan 8.240 nan 0.000 0.525 486 Y N 3.028 123.364 120.300 0.061 0.000 2.881 486 Y HA 0.206 4.783 4.550 0.045 0.000 0.335 486 Y C 0.184 176.167 175.900 0.139 0.000 1.263 486 Y CA -0.266 57.897 58.100 0.104 0.000 1.572 486 Y CB 0.327 38.855 38.460 0.114 0.000 1.237 486 Y HN 0.168 nan 8.280 nan 0.000 0.568 487 D N 6.359 126.490 120.400 -0.449 0.000 2.468 487 D HA -0.043 4.625 4.640 0.045 0.000 0.218 487 D C 0.462 176.435 176.300 -0.545 0.000 1.155 487 D CA -0.030 53.754 54.000 -0.359 0.000 0.924 487 D CB -0.126 40.512 40.800 -0.270 0.000 1.029 487 D HN 0.776 nan 8.370 nan 0.000 0.515 488 Y N 5.793 125.876 120.300 -0.362 0.000 2.089 488 Y HA -0.077 4.500 4.550 0.045 0.000 0.282 488 Y C -1.098 174.762 175.900 -0.067 0.000 1.139 488 Y CA 1.543 59.590 58.100 -0.088 0.000 1.123 488 Y CB -1.055 37.495 38.460 0.150 0.000 0.980 488 Y HN 0.313 nan 8.280 nan 0.000 0.493 489 P HA -0.256 nan 4.420 nan 0.000 0.217 489 P C 1.197 178.319 177.300 -0.297 0.000 1.151 489 P CA 2.617 65.627 63.100 -0.149 0.000 0.849 489 P CB -0.250 31.438 31.700 -0.021 0.000 0.787 490 K N -1.041 119.137 120.400 -0.370 0.000 2.103 490 K HA -0.187 4.160 4.320 0.045 0.000 0.207 490 K C 1.012 177.188 176.600 -0.707 0.000 1.048 490 K CA 1.547 57.501 56.287 -0.554 0.000 0.930 490 K CB -0.395 31.663 32.500 -0.737 0.000 0.716 490 K HN 0.159 nan 8.250 nan 0.000 0.444 491 Y N 0.702 120.735 120.300 -0.446 0.000 2.507 491 Y HA 0.216 4.793 4.550 0.045 0.000 0.254 491 Y C 0.006 175.685 175.900 -0.367 0.000 1.171 491 Y CA -0.364 57.439 58.100 -0.495 0.000 1.238 491 Y CB 0.470 38.364 38.460 -0.942 0.000 1.148 491 Y HN 0.080 nan 8.280 nan 0.000 0.525 492 E N 2.288 122.291 120.200 -0.328 0.000 1.896 492 E HA -0.056 4.322 4.350 0.045 0.000 0.276 492 E C 0.022 176.545 176.600 -0.128 0.000 1.171 492 E CA 0.220 56.431 56.400 -0.315 0.000 1.118 492 E CB 0.004 29.474 29.700 -0.383 0.000 1.077 492 E HN 0.625 nan 8.360 nan 0.000 0.452 493 E N 1.700 121.872 120.200 -0.047 0.000 2.679 493 E HA 0.012 4.389 4.350 0.045 0.000 0.221 493 E C 0.424 177.032 176.600 0.013 0.000 0.928 493 E CA 0.550 56.941 56.400 -0.014 0.000 1.296 493 E CB 0.012 29.708 29.700 -0.006 0.000 1.235 493 E HN 0.434 nan 8.360 nan 0.000 0.622 494 E N -0.021 120.209 120.200 0.051 0.000 5.229 494 E HA -0.439 3.938 4.350 0.045 0.000 0.167 494 E C 1.085 177.614 176.600 -0.118 0.000 1.240 494 E CA 2.105 58.486 56.400 -0.032 0.000 2.124 494 E CB -2.260 27.369 29.700 -0.118 0.000 1.848 494 E HN 0.333 nan 8.360 nan 0.000 0.388 495 S N 0.597 116.275 115.700 -0.036 0.000 3.077 495 S HA -0.404 4.094 4.470 0.045 0.000 0.307 495 S C 0.509 175.044 174.600 -0.108 0.000 1.291 495 S CA 1.949 60.143 58.200 -0.010 0.000 1.069 495 S CB -0.965 62.299 63.200 0.105 0.000 1.218 495 S HN 0.533 nan 8.310 nan 0.000 0.699 496 K N 0.000 120.193 120.400 -0.345 0.000 2.780 496 K HA 0.000 4.347 4.320 0.045 0.000 0.191 496 K CA 0.000 56.029 56.287 -0.430 0.000 0.838 496 K CB 0.000 32.182 32.500 -0.530 0.000 1.064 496 K HN 0.000 nan 8.250 nan 0.000 0.543