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 1leh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEIFKYMEKY DYEQLVFCQD EASGLKAVIA IHDTTLGPAL GGARMWTYNA DATA SEQUENCE EEEAIEDALR LARGMTYKNA AAGLNLGGGK TVIIGDPFAD KNEDMFRALG DATA SEQUENCE RFIQGLNGRY ITAEDVGTTV DDMDLIHQET DYVTGISPAF GSSGNPSPVT DATA SEQUENCE AYGVYRGMKA AAKEAFGSDS LEGLAVSVQG LGNVAKALCK KLNTEGAKLV DATA SEQUENCE VTDVNKAAVS AAVAEEGADA VAPNAIYGVT CDIFAPCALG AVLNDFTIPQ DATA SEQUENCE LKAKVIAGSA DNQLKDPRHG KYLHELGIVY APDYVINAGG VINVADELYG DATA SEQUENCE YNRTRAMKRV DGIYDSIEKI FAISKRDGVP SYVAADRMAE ERIAKVAKAR DATA SEQUENCE SQFLQDQRNI LNGR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 E N 2.773 123.002 120.200 0.048 0.000 2.103 2 E HA 0.366 4.719 4.350 0.005 0.000 0.254 2 E C 0.470 177.110 176.600 0.067 0.000 0.940 2 E CA -0.068 56.369 56.400 0.060 0.000 0.771 2 E CB 0.425 30.170 29.700 0.076 0.000 1.153 2 E HN 0.587 nan 8.360 nan 0.000 0.428 3 I N 2.286 122.849 120.570 -0.011 0.000 2.127 3 I HA -0.299 3.874 4.170 0.005 0.000 0.241 3 I C 1.405 177.491 176.117 -0.051 0.000 1.075 3 I CA 1.080 62.317 61.300 -0.105 0.000 1.334 3 I CB -0.227 37.615 38.000 -0.265 0.000 1.040 3 I HN 0.528 nan 8.210 nan 0.000 0.405 4 F N 1.213 121.189 119.950 0.043 0.000 2.202 4 F HA -0.200 4.330 4.527 0.005 0.000 0.301 4 F C 2.501 178.344 175.800 0.071 0.000 1.082 4 F CA 1.456 59.487 58.000 0.052 0.000 1.313 4 F CB -0.607 38.413 39.000 0.033 0.000 1.024 4 F HN -0.061 nan 8.300 nan 0.000 0.495 5 K N -1.211 119.332 120.400 0.237 0.000 2.025 5 K HA -0.226 4.098 4.320 0.005 0.000 0.207 5 K C 2.082 178.773 176.600 0.153 0.000 1.049 5 K CA 1.465 57.843 56.287 0.153 0.000 0.933 5 K CB -0.566 31.992 32.500 0.098 0.000 0.714 5 K HN 0.187 nan 8.250 nan 0.000 0.438 6 Y N 1.549 121.869 120.300 0.033 0.000 2.145 6 Y HA -0.201 4.352 4.550 0.005 0.000 0.286 6 Y C 2.093 178.049 175.900 0.093 0.000 1.145 6 Y CA 1.519 59.637 58.100 0.031 0.000 1.148 6 Y CB -0.216 38.227 38.460 -0.029 0.000 0.981 6 Y HN 0.017 nan 8.280 nan 0.000 0.507 7 M N -0.306 119.487 119.600 0.322 0.000 2.065 7 M HA -0.274 4.209 4.480 0.005 0.000 0.259 7 M C 2.313 178.878 176.300 0.442 0.000 1.069 7 M CA 2.329 57.833 55.300 0.341 0.000 1.110 7 M CB -0.534 32.186 32.600 0.201 0.000 1.328 7 M HN 0.317 nan 8.290 nan 0.000 0.405 8 E N 0.713 121.089 120.200 0.294 0.000 2.106 8 E HA -0.234 4.119 4.350 0.005 0.000 0.192 8 E C 1.992 178.679 176.600 0.145 0.000 0.984 8 E CA 1.148 57.673 56.400 0.208 0.000 0.806 8 E CB -0.007 29.775 29.700 0.137 0.000 0.750 8 E HN 0.355 nan 8.360 nan 0.000 0.458 9 K N -0.361 120.079 120.400 0.066 0.000 2.034 9 K HA -0.214 4.109 4.320 0.005 0.000 0.214 9 K C 1.044 177.523 176.600 -0.201 0.000 1.051 9 K CA 1.871 58.042 56.287 -0.192 0.000 0.931 9 K CB -0.150 32.069 32.500 -0.469 0.000 0.715 9 K HN 0.238 nan 8.250 nan 0.000 0.446 10 Y N -0.067 120.407 120.300 0.289 0.000 2.507 10 Y HA 0.150 4.703 4.550 0.005 0.000 0.254 10 Y C -0.289 175.778 175.900 0.278 0.000 1.171 10 Y CA -0.295 57.980 58.100 0.290 0.000 1.238 10 Y CB 0.495 39.178 38.460 0.372 0.000 1.148 10 Y HN 0.205 nan 8.280 nan 0.000 0.525 11 D N -0.004 120.639 120.400 0.404 0.000 2.705 11 D HA -0.260 4.383 4.640 0.005 0.000 0.240 11 D C -0.940 175.486 176.300 0.210 0.000 1.137 11 D CA 0.405 54.560 54.000 0.258 0.000 0.677 11 D CB -1.504 39.373 40.800 0.127 0.000 1.049 11 D HN 0.257 nan 8.370 nan 0.000 0.427 12 Y N 0.129 120.587 120.300 0.262 0.000 2.397 12 Y HA 0.201 4.754 4.550 0.005 0.000 0.335 12 Y C 2.054 178.008 175.900 0.090 0.000 1.213 12 Y CA 0.238 58.461 58.100 0.206 0.000 1.391 12 Y CB 0.610 39.209 38.460 0.232 0.000 1.293 12 Y HN 0.096 nan 8.280 nan 0.000 0.557 13 E N 0.922 121.220 120.200 0.163 0.000 2.060 13 E HA -0.029 4.324 4.350 0.005 0.000 0.189 13 E C -0.265 176.406 176.600 0.118 0.000 0.974 13 E CA 0.781 57.242 56.400 0.101 0.000 0.808 13 E CB 0.255 29.971 29.700 0.027 0.000 0.768 13 E HN 0.611 nan 8.360 nan 0.000 0.453 14 Q N -0.154 119.711 119.800 0.108 0.000 2.418 14 Q HA 0.506 4.849 4.340 0.005 0.000 0.282 14 Q C -1.906 174.093 176.000 -0.003 0.000 1.044 14 Q CA -0.754 55.080 55.803 0.051 0.000 0.813 14 Q CB 2.652 31.399 28.738 0.016 0.000 1.428 14 Q HN -0.035 nan 8.270 nan 0.000 0.402 15 L N 1.638 122.829 121.223 -0.053 0.000 2.441 15 L HA 0.548 4.892 4.340 0.005 0.000 0.270 15 L C -1.802 174.994 176.870 -0.124 0.000 0.973 15 L CA -0.525 54.227 54.840 -0.148 0.000 0.842 15 L CB 2.042 44.006 42.059 -0.158 0.000 1.239 15 L HN 0.445 nan 8.230 nan 0.000 0.406 16 V N 5.533 125.303 119.914 -0.239 0.000 2.378 16 V HA 0.457 4.580 4.120 0.005 0.000 0.288 16 V C -0.604 175.300 176.094 -0.318 0.000 1.016 16 V CA -0.395 61.795 62.300 -0.183 0.000 0.840 16 V CB 1.208 32.927 31.823 -0.174 0.000 0.994 16 V HN 0.470 nan 8.190 nan 0.000 0.431 17 F N 3.374 123.191 119.950 -0.222 0.000 2.391 17 F HA 0.508 5.038 4.527 0.005 0.000 0.359 17 F C 0.503 176.110 175.800 -0.322 0.000 1.122 17 F CA -0.461 57.399 58.000 -0.233 0.000 1.120 17 F CB 1.000 39.885 39.000 -0.191 0.000 1.142 17 F HN 0.372 nan 8.300 nan 0.000 0.483 18 C N 3.826 122.972 119.300 -0.256 0.000 2.351 18 C HA 0.661 5.124 4.460 0.005 0.000 0.326 18 C C -0.356 174.486 174.990 -0.247 0.000 1.272 18 C CA -0.754 57.951 59.018 -0.522 0.000 1.650 18 C CB 1.126 28.480 27.740 -0.642 0.000 2.257 18 C HN 0.682 nan 8.230 nan 0.000 0.505 19 Q N 1.802 121.481 119.800 -0.202 0.000 2.345 19 Q HA 0.461 4.804 4.340 0.005 0.000 0.275 19 Q C -2.205 173.864 176.000 0.116 0.000 1.063 19 Q CA -0.081 55.714 55.803 -0.013 0.000 0.819 19 Q CB 2.497 31.224 28.738 -0.019 0.000 1.356 19 Q HN 0.907 nan 8.270 nan 0.000 0.418 20 D N 1.850 122.312 120.400 0.105 0.000 2.323 20 D HA 0.087 4.731 4.640 0.005 0.000 0.242 20 D C 0.377 176.706 176.300 0.049 0.000 1.347 20 D CA -0.132 53.932 54.000 0.107 0.000 0.988 20 D CB 0.999 41.873 40.800 0.123 0.000 1.314 20 D HN 0.606 nan 8.370 nan 0.000 0.564 21 E N 2.883 123.106 120.200 0.039 0.000 2.118 21 E HA -0.251 4.102 4.350 0.005 0.000 0.195 21 E C 1.653 178.263 176.600 0.016 0.000 0.992 21 E CA 1.270 57.683 56.400 0.022 0.000 0.804 21 E CB 0.129 29.840 29.700 0.017 0.000 0.741 21 E HN 0.572 nan 8.360 nan 0.000 0.458 22 A N 0.909 123.740 122.820 0.018 0.000 1.908 22 A HA -0.203 4.120 4.320 0.005 0.000 0.218 22 A C 2.295 179.884 177.584 0.009 0.000 1.181 22 A CA 2.418 54.463 52.037 0.012 0.000 0.627 22 A CB -0.558 18.448 19.000 0.011 0.000 0.818 22 A HN 0.437 nan 8.150 nan 0.000 0.445 23 S N -2.779 112.925 115.700 0.007 0.000 2.535 23 S HA 0.412 4.886 4.470 0.005 0.000 0.214 23 S C 1.327 175.922 174.600 -0.008 0.000 0.980 23 S CA 1.066 59.266 58.200 -0.001 0.000 0.907 23 S CB 0.057 63.249 63.200 -0.012 0.000 0.790 23 S HN 1.995 nan 8.310 nan 0.000 0.510 24 G N 1.019 109.818 108.800 -0.002 0.000 2.136 24 G HA2 -0.242 3.721 3.960 0.005 0.000 0.242 24 G HA3 -0.242 3.721 3.960 0.005 0.000 0.242 24 G C -0.146 174.742 174.900 -0.021 0.000 0.989 24 G CA 0.187 45.283 45.100 -0.007 0.000 0.682 24 G HN 0.756 nan 8.290 nan 0.000 0.522 25 L N 0.301 121.510 121.223 -0.023 0.000 2.410 25 L HA 0.684 5.027 4.340 0.005 0.000 0.273 25 L C 0.181 177.039 176.870 -0.020 0.000 1.152 25 L CA 0.307 55.122 54.840 -0.041 0.000 0.855 25 L CB 0.528 42.570 42.059 -0.028 0.000 1.129 25 L HN 0.162 nan 8.230 nan 0.000 0.463 26 K N 5.305 125.683 120.400 -0.036 0.000 2.640 26 K HA 0.752 5.076 4.320 0.005 0.000 0.245 26 K C -1.333 175.231 176.600 -0.059 0.000 0.962 26 K CA -0.360 55.909 56.287 -0.030 0.000 0.896 26 K CB 1.705 34.199 32.500 -0.010 0.000 1.147 26 K HN 0.711 nan 8.250 nan 0.000 0.445 27 A N 1.877 124.642 122.820 -0.092 0.000 2.475 27 A HA 0.768 5.091 4.320 0.005 0.000 0.301 27 A C -1.136 176.300 177.584 -0.247 0.000 1.059 27 A CA -0.734 51.221 52.037 -0.137 0.000 0.710 27 A CB 1.485 20.425 19.000 -0.100 0.000 1.288 27 A HN 0.316 nan 8.150 nan 0.000 0.408 28 V N 2.498 122.222 119.914 -0.316 0.000 2.444 28 V HA 0.416 4.539 4.120 0.005 0.000 0.294 28 V C -0.540 175.308 176.094 -0.410 0.000 1.022 28 V CA -0.128 61.863 62.300 -0.514 0.000 0.850 28 V CB 1.197 32.646 31.823 -0.624 0.000 0.992 28 V HN 0.701 nan 8.190 nan 0.000 0.426 29 I N 4.236 124.549 120.570 -0.429 0.000 2.330 29 I HA 0.689 4.862 4.170 0.005 0.000 0.289 29 I C 0.427 176.309 176.117 -0.392 0.000 1.001 29 I CA -0.360 60.682 61.300 -0.430 0.000 1.193 29 I CB 1.626 39.347 38.000 -0.465 0.000 1.345 29 I HN 0.687 nan 8.210 nan 0.000 0.461 30 A N 8.050 130.670 122.820 -0.333 0.000 2.288 30 A HA 0.790 5.113 4.320 0.005 0.000 0.320 30 A C -0.551 176.976 177.584 -0.095 0.000 1.217 30 A CA -0.408 51.514 52.037 -0.192 0.000 0.840 30 A CB 0.472 19.387 19.000 -0.141 0.000 1.179 30 A HN 0.709 nan 8.150 nan 0.000 0.504 31 I N 3.521 124.089 120.570 -0.002 0.000 2.390 31 I HA 0.215 4.388 4.170 0.005 0.000 0.283 31 I C 1.226 177.437 176.117 0.157 0.000 1.016 31 I CA -0.295 61.036 61.300 0.052 0.000 1.151 31 I CB 1.141 39.143 38.000 0.003 0.000 1.293 31 I HN 1.029 nan 8.210 nan 0.000 0.458 32 H N 4.792 123.885 119.070 0.038 0.000 2.294 32 H HA 0.110 4.669 4.556 0.006 0.000 0.306 32 H C -0.367 174.887 175.328 -0.125 0.000 1.065 32 H CA 1.001 56.972 56.048 -0.128 0.000 1.343 32 H CB 0.783 30.343 29.762 -0.338 0.000 1.396 32 H HN 0.592 nan 8.280 nan 0.000 0.506 33 D N -0.685 119.492 120.400 -0.372 0.000 2.934 33 D HA 0.142 4.785 4.640 0.005 0.000 0.230 33 D C -0.550 175.661 176.300 -0.148 0.000 1.204 33 D CA -0.363 53.419 54.000 -0.363 0.000 0.873 33 D CB 1.952 42.451 40.800 -0.502 0.000 1.645 33 D HN 0.280 nan 8.370 nan 0.000 0.502 34 T N -0.735 113.752 114.554 -0.112 0.000 3.296 34 T HA 0.170 4.523 4.350 0.005 0.000 0.285 34 T C 1.140 175.802 174.700 -0.064 0.000 1.014 34 T CA -0.302 61.759 62.100 -0.065 0.000 0.920 34 T CB 0.218 69.062 68.868 -0.040 0.000 1.143 34 T HN 0.254 nan 8.240 nan 0.000 0.522 35 T N 2.317 116.822 114.554 -0.082 0.000 2.720 35 T HA 0.058 4.411 4.350 0.005 0.000 0.268 35 T C 1.614 176.284 174.700 -0.050 0.000 1.037 35 T CA 1.126 63.186 62.100 -0.065 0.000 1.144 35 T CB -0.266 68.555 68.868 -0.077 0.000 0.864 35 T HN 0.380 nan 8.240 nan 0.000 0.444 36 L N -0.150 121.042 121.223 -0.052 0.000 2.418 36 L HA 0.317 4.660 4.340 0.005 0.000 0.218 36 L C 1.374 178.226 176.870 -0.029 0.000 1.125 36 L CA 0.109 54.927 54.840 -0.036 0.000 0.835 36 L CB -0.171 41.868 42.059 -0.033 0.000 0.953 36 L HN 0.442 nan 8.230 nan 0.000 0.454 37 G N -1.238 107.542 108.800 -0.035 0.000 2.345 37 G HA2 0.103 4.067 3.960 0.005 0.000 0.285 37 G HA3 0.103 4.067 3.960 0.005 0.000 0.285 37 G C -3.088 171.789 174.900 -0.040 0.000 1.297 37 G CA -0.935 44.144 45.100 -0.036 0.000 0.875 37 G HN -0.338 nan 8.290 nan 0.000 0.506 38 P HA 0.441 nan 4.420 nan 0.000 0.268 38 P C 0.046 177.330 177.300 -0.026 0.000 1.208 38 P CA 0.419 63.485 63.100 -0.056 0.000 0.777 38 P CB 0.727 32.366 31.700 -0.102 0.000 0.875 39 A N 2.937 125.768 122.820 0.018 0.000 2.409 39 A HA 0.446 4.769 4.320 0.005 0.000 0.262 39 A C -0.418 177.192 177.584 0.043 0.000 1.113 39 A CA -0.218 51.866 52.037 0.079 0.000 0.790 39 A CB -0.611 18.501 19.000 0.186 0.000 1.046 39 A HN 0.613 nan 8.150 nan 0.000 0.496 40 L N 2.842 124.080 121.223 0.026 0.000 2.356 40 L HA 0.855 5.198 4.340 0.005 0.000 0.277 40 L C -0.042 176.852 176.870 0.041 0.000 0.996 40 L CA 0.352 55.164 54.840 -0.047 0.000 0.822 40 L CB 1.961 43.989 42.059 -0.052 0.000 1.256 40 L HN 0.898 nan 8.230 nan 0.000 0.413 41 G N 2.523 111.353 108.800 0.049 0.000 2.702 41 G HA2 0.502 4.465 3.960 0.005 0.000 0.296 41 G HA3 0.502 4.465 3.960 0.005 0.000 0.296 41 G C -0.666 174.314 174.900 0.133 0.000 1.463 41 G CA -0.253 44.929 45.100 0.137 0.000 0.890 41 G HN 0.898 nan 8.290 nan 0.000 0.534 42 G N -0.558 108.296 108.800 0.090 0.000 2.664 42 G HA2 0.618 4.582 3.960 0.005 0.000 0.242 42 G HA3 0.618 4.582 3.960 0.005 0.000 0.242 42 G C 0.380 175.360 174.900 0.134 0.000 1.225 42 G CA 0.532 45.680 45.100 0.080 0.000 0.849 42 G HN 1.565 nan 8.290 nan 0.000 0.581 43 A N 0.988 123.883 122.820 0.125 0.000 2.256 43 A HA 0.641 4.964 4.320 0.005 0.000 0.317 43 A C 0.497 178.156 177.584 0.126 0.000 1.318 43 A CA -0.727 51.400 52.037 0.150 0.000 0.894 43 A CB 0.409 19.526 19.000 0.195 0.000 1.165 43 A HN 0.894 nan 8.150 nan 0.000 0.525 44 R N 2.701 123.271 120.500 0.117 0.000 2.460 44 R HA 0.755 5.098 4.340 0.005 0.000 0.303 44 R C -0.824 175.598 176.300 0.202 0.000 0.968 44 R CA -0.572 55.604 56.100 0.126 0.000 0.889 44 R CB 1.209 31.552 30.300 0.072 0.000 1.123 44 R HN 0.659 nan 8.270 nan 0.000 0.455 45 M N 5.010 124.759 119.600 0.247 0.000 2.243 45 M HA 0.444 4.927 4.480 0.005 0.000 0.324 45 M C -1.949 174.655 176.300 0.507 0.000 1.031 45 M CA -0.390 55.093 55.300 0.305 0.000 0.949 45 M CB 1.518 34.260 32.600 0.236 0.000 1.615 45 M HN 0.826 nan 8.290 nan 0.000 0.430 46 W N 2.661 124.018 121.300 0.095 0.000 3.066 46 W HA 0.329 4.992 4.660 0.005 0.000 0.330 46 W C -1.001 175.510 176.519 -0.012 0.000 1.253 46 W CA -0.715 56.616 57.345 -0.023 0.000 1.187 46 W CB 1.951 31.308 29.460 -0.171 0.000 1.434 46 W HN 0.664 nan 8.180 nan 0.000 0.572 47 T N 1.101 115.197 114.554 -0.764 0.000 2.814 47 T HA 0.348 4.702 4.350 0.005 0.000 0.297 47 T C -1.037 173.465 174.700 -0.330 0.000 0.956 47 T CA 0.183 62.015 62.100 -0.447 0.000 1.123 47 T CB 0.888 69.449 68.868 -0.512 0.000 0.902 47 T HN 0.216 nan 8.240 nan 0.000 0.528 48 Y N 2.487 122.769 120.300 -0.031 0.000 2.364 48 Y HA 0.339 4.893 4.550 0.005 0.000 0.340 48 Y C 1.548 177.460 175.900 0.021 0.000 0.975 48 Y CA -1.084 57.039 58.100 0.037 0.000 1.089 48 Y CB 1.555 40.049 38.460 0.056 0.000 1.192 48 Y HN 0.616 nan 8.280 nan 0.000 0.454 49 N N 2.238 121.046 118.700 0.179 0.000 2.020 49 N HA -0.204 4.539 4.740 0.005 0.000 0.199 49 N C 0.149 175.731 175.510 0.121 0.000 1.059 49 N CA 1.679 54.801 53.050 0.122 0.000 0.877 49 N CB -0.327 38.238 38.487 0.131 0.000 1.078 49 N HN 0.526 nan 8.380 nan 0.000 0.452 50 A N -0.080 122.827 122.820 0.144 0.000 2.374 50 A HA 0.293 4.616 4.320 0.005 0.000 0.317 50 A C 0.985 178.616 177.584 0.077 0.000 1.094 50 A CA -0.574 51.519 52.037 0.092 0.000 0.765 50 A CB 2.119 21.162 19.000 0.071 0.000 1.268 50 A HN 0.308 nan 8.150 nan 0.000 0.438 51 E N 0.828 121.051 120.200 0.039 0.000 2.086 51 E HA -0.303 4.050 4.350 0.005 0.000 0.200 51 E C 1.585 178.170 176.600 -0.025 0.000 1.012 51 E CA 2.113 58.516 56.400 0.006 0.000 0.812 51 E CB -0.010 29.701 29.700 0.019 0.000 0.743 51 E HN 0.862 nan 8.360 nan 0.000 0.453 52 E N -0.105 120.095 120.200 -0.001 0.000 2.118 52 E HA -0.256 4.097 4.350 0.005 0.000 0.195 52 E C 1.800 178.383 176.600 -0.029 0.000 0.992 52 E CA 1.364 57.757 56.400 -0.011 0.000 0.804 52 E CB 0.045 29.750 29.700 0.009 0.000 0.741 52 E HN 0.225 nan 8.360 nan 0.000 0.458 53 E N 0.453 120.658 120.200 0.008 0.000 2.072 53 E HA -0.147 4.206 4.350 0.005 0.000 0.191 53 E C 1.954 178.489 176.600 -0.109 0.000 0.985 53 E CA 1.120 57.549 56.400 0.049 0.000 0.801 53 E CB -0.448 29.380 29.700 0.213 0.000 0.750 53 E HN 0.432 nan 8.360 nan 0.000 0.452 54 A N 1.193 123.797 122.820 -0.360 0.000 1.877 54 A HA -0.135 4.188 4.320 0.005 0.000 0.216 54 A C 2.382 179.682 177.584 -0.474 0.000 1.186 54 A CA 1.226 52.762 52.037 -0.834 0.000 0.620 54 A CB -0.725 17.832 19.000 -0.738 0.000 0.822 54 A HN 0.187 nan 8.150 nan 0.000 0.443 55 I N -0.520 119.864 120.570 -0.310 0.000 2.208 55 I HA -0.283 3.890 4.170 0.005 0.000 0.245 55 I C 2.561 178.498 176.117 -0.300 0.000 1.097 55 I CA 1.949 63.074 61.300 -0.291 0.000 1.363 55 I CB -0.318 37.586 38.000 -0.160 0.000 1.051 55 I HN 0.575 nan 8.210 nan 0.000 0.413 56 E N 1.201 121.267 120.200 -0.222 0.000 2.106 56 E HA -0.256 4.097 4.350 0.005 0.000 0.192 56 E C 1.610 178.109 176.600 -0.168 0.000 0.984 56 E CA 1.652 57.932 56.400 -0.201 0.000 0.806 56 E CB 0.049 29.710 29.700 -0.065 0.000 0.750 56 E HN 0.389 nan 8.360 nan 0.000 0.458 57 D N -0.076 120.244 120.400 -0.133 0.000 2.117 57 D HA -0.107 4.536 4.640 0.005 0.000 0.197 57 D C 1.817 178.049 176.300 -0.114 0.000 0.987 57 D CA 1.562 55.521 54.000 -0.068 0.000 0.829 57 D CB -0.180 40.633 40.800 0.021 0.000 0.961 57 D HN 0.343 nan 8.370 nan 0.000 0.460 58 A N 0.234 122.938 122.820 -0.195 0.000 1.883 58 A HA -0.165 4.158 4.320 0.005 0.000 0.217 58 A C 2.231 179.715 177.584 -0.167 0.000 1.186 58 A CA 1.095 53.016 52.037 -0.192 0.000 0.624 58 A CB -0.917 17.915 19.000 -0.281 0.000 0.822 58 A HN 0.227 nan 8.150 nan 0.000 0.444 59 L N -1.065 119.997 121.223 -0.269 0.000 2.012 59 L HA -0.227 4.117 4.340 0.005 0.000 0.210 59 L C 2.864 179.703 176.870 -0.053 0.000 1.073 59 L CA 2.001 56.664 54.840 -0.295 0.000 0.748 59 L CB -0.484 41.090 42.059 -0.810 0.000 0.891 59 L HN 0.485 nan 8.230 nan 0.000 0.431 60 R N 0.525 120.966 120.500 -0.099 0.000 2.073 60 R HA -0.152 4.191 4.340 0.005 0.000 0.234 60 R C 2.316 178.594 176.300 -0.036 0.000 1.134 60 R CA 1.373 57.462 56.100 -0.019 0.000 0.952 60 R CB -0.213 30.084 30.300 -0.004 0.000 0.850 60 R HN 0.327 nan 8.270 nan 0.000 0.433 61 L N 0.284 121.485 121.223 -0.035 0.000 2.093 61 L HA -0.081 4.262 4.340 0.005 0.000 0.208 61 L C 2.755 179.619 176.870 -0.010 0.000 1.085 61 L CA 1.155 55.979 54.840 -0.028 0.000 0.755 61 L CB -0.591 41.458 42.059 -0.017 0.000 0.904 61 L HN 0.300 nan 8.230 nan 0.000 0.435 62 A N 0.277 123.109 122.820 0.019 0.000 1.902 62 A HA -0.243 4.080 4.320 0.005 0.000 0.217 62 A C 2.458 180.055 177.584 0.020 0.000 1.181 62 A CA 1.746 53.821 52.037 0.063 0.000 0.623 62 A CB -0.565 18.510 19.000 0.124 0.000 0.818 62 A HN 0.347 nan 8.150 nan 0.000 0.443 63 R N -0.573 119.858 120.500 -0.115 0.000 2.096 63 R HA -0.093 4.251 4.340 0.005 0.000 0.235 63 R C 2.234 178.476 176.300 -0.097 0.000 1.127 63 R CA 1.457 57.302 56.100 -0.425 0.000 0.968 63 R CB -0.646 29.235 30.300 -0.698 0.000 0.861 63 R HN 0.458 nan 8.270 nan 0.000 0.440 64 G N 0.823 109.561 108.800 -0.104 0.000 2.418 64 G HA2 -0.243 3.720 3.960 0.005 0.000 0.217 64 G HA3 -0.243 3.720 3.960 0.005 0.000 0.217 64 G C 1.378 176.258 174.900 -0.032 0.000 1.158 64 G CA 0.644 45.676 45.100 -0.114 0.000 0.771 64 G HN 0.170 nan 8.290 nan 0.000 0.545 65 M N 0.929 120.533 119.600 0.007 0.000 2.159 65 M HA -0.052 4.431 4.480 0.005 0.000 0.263 65 M C 2.674 179.007 176.300 0.055 0.000 1.063 65 M CA 1.355 56.679 55.300 0.039 0.000 1.110 65 M CB -1.633 31.001 32.600 0.058 0.000 1.374 65 M HN 0.162 nan 8.290 nan 0.000 0.411 66 T N 0.061 114.658 114.554 0.072 0.000 2.684 66 T HA -0.191 4.162 4.350 0.005 0.000 0.267 66 T C 1.708 176.360 174.700 -0.080 0.000 1.036 66 T CA 1.603 63.715 62.100 0.020 0.000 1.148 66 T CB -0.439 68.503 68.868 0.124 0.000 0.863 66 T HN 0.278 nan 8.240 nan 0.000 0.436 67 Y N 1.193 121.468 120.300 -0.042 0.000 2.163 67 Y HA -0.005 4.548 4.550 0.006 0.000 0.288 67 Y C 2.561 178.518 175.900 0.095 0.000 1.136 67 Y CA 1.059 59.148 58.100 -0.019 0.000 1.147 67 Y CB -0.282 38.062 38.460 -0.194 0.000 0.987 67 Y HN 0.091 nan 8.280 nan 0.000 0.509 68 K N 0.227 120.728 120.400 0.168 0.000 2.026 68 K HA -0.199 4.124 4.320 0.005 0.000 0.208 68 K C 1.735 178.441 176.600 0.176 0.000 1.048 68 K CA 1.774 58.219 56.287 0.262 0.000 0.929 68 K CB -0.118 32.475 32.500 0.155 0.000 0.713 68 K HN 0.207 nan 8.250 nan 0.000 0.439 69 N N 0.698 119.458 118.700 0.100 0.000 2.120 69 N HA -0.141 4.602 4.740 0.005 0.000 0.188 69 N C 1.650 177.191 175.510 0.051 0.000 1.024 69 N CA 1.400 54.490 53.050 0.066 0.000 0.852 69 N CB -0.460 38.053 38.487 0.042 0.000 1.003 69 N HN 0.324 nan 8.380 nan 0.000 0.424 70 A N 0.980 123.819 122.820 0.031 0.000 1.877 70 A HA 0.040 4.364 4.320 0.005 0.000 0.216 70 A C 2.325 179.929 177.584 0.033 0.000 1.186 70 A CA 1.978 54.019 52.037 0.006 0.000 0.620 70 A CB -0.929 18.037 19.000 -0.056 0.000 0.822 70 A HN 0.307 nan 8.150 nan 0.000 0.443 71 A N -0.426 122.445 122.820 0.085 0.000 2.015 71 A HA 0.244 4.567 4.320 0.005 0.000 0.219 71 A C 2.266 179.867 177.584 0.027 0.000 1.163 71 A CA 1.707 53.782 52.037 0.064 0.000 0.646 71 A CB -0.726 18.338 19.000 0.108 0.000 0.806 71 A HN 1.076 nan 8.150 nan 0.000 0.448 72 A N -1.803 121.049 122.820 0.052 0.000 2.206 72 A HA 0.387 4.710 4.320 0.005 0.000 0.211 72 A C 1.854 179.454 177.584 0.027 0.000 1.158 72 A CA 1.265 53.324 52.037 0.037 0.000 0.761 72 A CB -0.882 18.154 19.000 0.061 0.000 0.801 72 A HN 1.838 nan 8.150 nan 0.000 0.473 73 G N -1.521 107.293 108.800 0.023 0.000 2.157 73 G HA2 -0.212 3.751 3.960 0.005 0.000 0.248 73 G HA3 -0.212 3.751 3.960 0.005 0.000 0.248 73 G C 0.127 175.044 174.900 0.029 0.000 0.979 73 G CA 0.296 45.406 45.100 0.017 0.000 0.650 73 G HN 0.437 nan 8.290 nan 0.000 0.529 74 L N -0.149 121.099 121.223 0.042 0.000 2.439 74 L HA 0.368 4.711 4.340 0.005 0.000 0.261 74 L C 0.769 177.667 176.870 0.046 0.000 1.153 74 L CA -0.451 54.425 54.840 0.060 0.000 0.808 74 L CB 0.612 42.711 42.059 0.067 0.000 1.126 74 L HN 0.142 nan 8.230 nan 0.000 0.460 75 N N 2.612 121.348 118.700 0.061 0.000 3.271 75 N HA 0.454 5.197 4.740 0.005 0.000 0.303 75 N C -1.191 174.328 175.510 0.014 0.000 1.415 75 N CA -0.099 52.972 53.050 0.035 0.000 1.159 75 N CB 0.220 38.736 38.487 0.048 0.000 1.432 75 N HN 0.323 nan 8.380 nan 0.000 0.521 76 L N -0.773 120.455 121.223 0.008 0.000 2.424 76 L HA 0.670 5.013 4.340 0.005 0.000 0.258 76 L C 0.695 177.559 176.870 -0.009 0.000 0.995 76 L CA -1.162 53.676 54.840 -0.004 0.000 0.821 76 L CB 1.958 44.020 42.059 0.005 0.000 1.383 76 L HN 0.181 nan 8.230 nan 0.000 0.410 77 G N -0.395 108.399 108.800 -0.011 0.000 2.568 77 G HA2 0.611 4.574 3.960 0.005 0.000 0.293 77 G HA3 0.611 4.574 3.960 0.005 0.000 0.293 77 G C -0.605 174.309 174.900 0.025 0.000 1.347 77 G CA -0.413 44.679 45.100 -0.013 0.000 1.039 77 G HN 0.731 nan 8.290 nan 0.000 0.523 78 G N -1.455 107.371 108.800 0.044 0.000 2.417 78 G HA2 0.659 4.622 3.960 0.005 0.000 0.320 78 G HA3 0.659 4.622 3.960 0.005 0.000 0.320 78 G C -0.255 174.721 174.900 0.127 0.000 1.204 78 G CA 0.190 45.344 45.100 0.092 0.000 0.923 78 G HN 1.015 nan 8.290 nan 0.000 0.466 79 G N 0.173 109.069 108.800 0.160 0.000 2.695 79 G HA2 0.689 4.652 3.960 0.005 0.000 0.290 79 G HA3 0.689 4.652 3.960 0.005 0.000 0.290 79 G C -1.657 173.354 174.900 0.186 0.000 1.410 79 G CA -0.828 44.379 45.100 0.178 0.000 0.844 79 G HN 0.695 nan 8.290 nan 0.000 0.478 80 K N -0.668 119.766 120.400 0.057 0.000 2.572 80 K HA 0.617 4.940 4.320 0.005 0.000 0.263 80 K C -1.206 175.335 176.600 -0.099 0.000 0.932 80 K CA -0.423 55.897 56.287 0.055 0.000 0.838 80 K CB 1.920 34.432 32.500 0.020 0.000 1.366 80 K HN 0.580 nan 8.250 nan 0.000 0.425 81 T N 1.989 116.544 114.554 0.002 0.000 2.797 81 T HA 0.553 4.907 4.350 0.005 0.000 0.279 81 T C -1.122 173.566 174.700 -0.021 0.000 0.991 81 T CA -0.645 61.419 62.100 -0.059 0.000 0.979 81 T CB 1.280 70.177 68.868 0.048 0.000 0.943 81 T HN 0.218 nan 8.240 nan 0.000 0.444 82 V N 4.754 124.615 119.914 -0.087 0.000 2.444 82 V HA 0.492 4.615 4.120 0.005 0.000 0.294 82 V C -0.391 175.675 176.094 -0.047 0.000 1.022 82 V CA -0.801 61.471 62.300 -0.047 0.000 0.850 82 V CB 1.432 33.167 31.823 -0.146 0.000 0.992 82 V HN 0.793 nan 8.190 nan 0.000 0.426 83 I N 5.766 126.371 120.570 0.058 0.000 2.339 83 I HA 0.445 4.618 4.170 0.005 0.000 0.290 83 I C -0.175 176.015 176.117 0.121 0.000 0.994 83 I CA -0.398 60.930 61.300 0.047 0.000 1.191 83 I CB 1.603 39.634 38.000 0.052 0.000 1.343 83 I HN 0.427 nan 8.210 nan 0.000 0.458 84 I N 6.313 126.926 120.570 0.071 0.000 2.363 84 I HA 0.522 4.696 4.170 0.005 0.000 0.292 84 I C 0.775 176.944 176.117 0.086 0.000 1.075 84 I CA 0.311 61.695 61.300 0.140 0.000 1.333 84 I CB 0.212 38.261 38.000 0.081 0.000 1.415 84 I HN 0.816 nan 8.210 nan 0.000 0.502 85 G N 4.651 113.499 108.800 0.081 0.000 2.325 85 G HA2 0.038 4.002 3.960 0.005 0.000 0.297 85 G HA3 0.038 4.002 3.960 0.005 0.000 0.297 85 G C -1.939 172.905 174.900 -0.094 0.000 1.448 85 G CA -0.793 44.305 45.100 -0.004 0.000 0.838 85 G HN 0.397 nan 8.290 nan 0.000 0.579 86 D N 1.076 121.409 120.400 -0.112 0.000 2.352 86 D HA 0.381 5.024 4.640 0.005 0.000 0.245 86 D C -0.877 175.343 176.300 -0.134 0.000 1.224 86 D CA -2.135 51.765 54.000 -0.167 0.000 0.879 86 D CB 1.769 42.520 40.800 -0.081 0.000 1.057 86 D HN -0.003 nan 8.370 nan 0.000 0.491 87 P HA -0.115 nan 4.420 nan 0.000 0.223 87 P C 0.806 177.885 177.300 -0.368 0.000 1.144 87 P CA 0.881 63.793 63.100 -0.314 0.000 0.783 87 P CB -0.017 31.402 31.700 -0.468 0.000 0.771 88 F N -1.232 118.712 119.950 -0.010 0.000 2.746 88 F HA 0.372 4.902 4.527 0.006 0.000 0.297 88 F C 2.131 177.930 175.800 -0.001 0.000 1.113 88 F CA 0.495 58.495 58.000 0.000 0.000 1.367 88 F CB -0.355 38.636 39.000 -0.016 0.000 1.111 88 F HN -0.054 nan 8.300 nan 0.000 0.590 89 A N -1.289 121.602 122.820 0.118 0.000 2.295 89 A HA 0.184 4.507 4.320 0.005 0.000 0.193 89 A C 1.291 178.906 177.584 0.052 0.000 1.512 89 A CA 0.065 52.151 52.037 0.082 0.000 1.103 89 A CB 0.080 19.117 19.000 0.062 0.000 1.331 89 A HN 0.060 nan 8.150 nan 0.000 0.501 90 D N 0.774 121.196 120.400 0.038 0.000 2.367 90 D HA 0.094 4.737 4.640 0.005 0.000 0.207 90 D C 0.181 176.519 176.300 0.063 0.000 1.034 90 D CA 0.323 54.344 54.000 0.035 0.000 0.861 90 D CB 0.239 41.046 40.800 0.012 0.000 0.943 90 D HN 0.393 nan 8.370 nan 0.000 0.515 91 K N 1.700 122.161 120.400 0.101 0.000 2.414 91 K HA 0.148 4.471 4.320 0.005 0.000 0.272 91 K C 0.266 176.962 176.600 0.160 0.000 0.993 91 K CA 0.162 56.567 56.287 0.196 0.000 0.964 91 K CB 0.429 33.061 32.500 0.219 0.000 0.925 91 K HN 0.111 nan 8.250 nan 0.000 0.487 92 N N -0.959 117.868 118.700 0.210 0.000 2.927 92 N HA -0.008 4.735 4.740 0.005 0.000 0.248 92 N C 0.139 175.785 175.510 0.228 0.000 1.443 92 N CA -0.868 52.275 53.050 0.154 0.000 0.870 92 N CB 0.786 39.324 38.487 0.085 0.000 1.444 92 N HN 0.607 nan 8.380 nan 0.000 0.519 93 E N 0.062 120.355 120.200 0.155 0.000 2.017 93 E HA -0.255 4.098 4.350 0.005 0.000 0.193 93 E C 0.267 176.962 176.600 0.159 0.000 0.997 93 E CA 2.005 58.501 56.400 0.161 0.000 0.804 93 E CB -0.307 29.445 29.700 0.086 0.000 0.757 93 E HN 0.656 nan 8.360 nan 0.000 0.448 94 D N 1.644 122.096 120.400 0.086 0.000 2.170 94 D HA -0.290 4.354 4.640 0.005 0.000 0.193 94 D C 2.287 178.594 176.300 0.012 0.000 1.004 94 D CA 2.082 56.107 54.000 0.041 0.000 0.860 94 D CB -0.762 40.052 40.800 0.023 0.000 0.931 94 D HN 0.531 nan 8.370 nan 0.000 0.448 95 M N -0.955 118.635 119.600 -0.017 0.000 2.175 95 M HA -0.038 4.445 4.480 0.005 0.000 0.264 95 M C 1.828 177.952 176.300 -0.294 0.000 1.063 95 M CA 1.394 56.593 55.300 -0.168 0.000 1.119 95 M CB -0.581 31.859 32.600 -0.266 0.000 1.377 95 M HN -0.171 nan 8.290 nan 0.000 0.415 96 F N 0.823 120.793 119.950 0.033 0.000 2.456 96 F HA 0.116 4.646 4.527 0.004 0.000 0.298 96 F C 2.560 178.373 175.800 0.021 0.000 1.104 96 F CA 0.673 58.695 58.000 0.037 0.000 1.435 96 F CB -0.346 38.673 39.000 0.032 0.000 1.078 96 F HN 0.067 nan 8.300 nan 0.000 0.546 97 R N 0.440 121.015 120.500 0.125 0.000 2.066 97 R HA -0.028 4.315 4.340 0.005 0.000 0.232 97 R C 2.418 178.699 176.300 -0.032 0.000 1.131 97 R CA 1.240 57.368 56.100 0.047 0.000 0.955 97 R CB -1.356 28.958 30.300 0.023 0.000 0.851 97 R HN 0.294 nan 8.270 nan 0.000 0.432 98 A N 1.567 124.345 122.820 -0.070 0.000 1.877 98 A HA -0.159 4.164 4.320 0.005 0.000 0.216 98 A C 2.249 179.740 177.584 -0.155 0.000 1.186 98 A CA 1.218 53.148 52.037 -0.177 0.000 0.620 98 A CB -0.644 18.295 19.000 -0.101 0.000 0.822 98 A HN 0.209 nan 8.150 nan 0.000 0.443 99 L N 0.239 121.476 121.223 0.023 0.000 2.013 99 L HA -0.107 4.236 4.340 0.005 0.000 0.212 99 L C 2.463 179.418 176.870 0.142 0.000 1.073 99 L CA 2.479 57.411 54.840 0.153 0.000 0.753 99 L CB -1.116 40.987 42.059 0.073 0.000 0.890 99 L HN 0.335 nan 8.230 nan 0.000 0.432 100 G N -0.935 107.924 108.800 0.098 0.000 2.469 100 G HA2 -0.306 3.657 3.960 0.005 0.000 0.219 100 G HA3 -0.306 3.657 3.960 0.005 0.000 0.219 100 G C 1.740 176.666 174.900 0.044 0.000 1.150 100 G CA 1.008 46.165 45.100 0.094 0.000 0.763 100 G HN 0.438 nan 8.290 nan 0.000 0.561 101 R N -0.815 119.641 120.500 -0.073 0.000 2.092 101 R HA 0.019 4.362 4.340 0.005 0.000 0.231 101 R C 2.359 178.598 176.300 -0.102 0.000 1.119 101 R CA 1.115 57.124 56.100 -0.152 0.000 0.970 101 R CB -0.443 29.675 30.300 -0.303 0.000 0.864 101 R HN 0.373 nan 8.270 nan 0.000 0.440 102 F N 0.859 120.843 119.950 0.056 0.000 2.186 102 F HA -0.089 4.441 4.527 0.005 0.000 0.299 102 F C 2.153 178.007 175.800 0.090 0.000 1.090 102 F CA 0.799 58.832 58.000 0.056 0.000 1.307 102 F CB -0.392 38.627 39.000 0.031 0.000 1.019 102 F HN -0.064 nan 8.300 nan 0.000 0.489 103 I N -0.515 120.232 120.570 0.294 0.000 2.202 103 I HA -0.302 3.871 4.170 0.005 0.000 0.242 103 I C 2.514 178.804 176.117 0.289 0.000 1.091 103 I CA 1.337 62.816 61.300 0.298 0.000 1.368 103 I CB -0.499 37.687 38.000 0.311 0.000 1.058 103 I HN 0.097 nan 8.210 nan 0.000 0.410 104 Q N 1.464 121.407 119.800 0.238 0.000 2.135 104 Q HA -0.164 4.179 4.340 0.005 0.000 0.204 104 Q C 2.047 178.173 176.000 0.209 0.000 0.981 104 Q CA 2.077 58.025 55.803 0.241 0.000 0.856 104 Q CB -0.638 28.159 28.738 0.098 0.000 0.902 104 Q HN 0.489 nan 8.270 nan 0.000 0.425 105 G N -0.293 108.608 108.800 0.168 0.000 2.509 105 G HA2 -0.124 3.839 3.960 0.005 0.000 0.218 105 G HA3 -0.124 3.839 3.960 0.005 0.000 0.218 105 G C 1.035 176.015 174.900 0.132 0.000 1.124 105 G CA 0.572 45.762 45.100 0.149 0.000 0.776 105 G HN 0.399 nan 8.290 nan 0.000 0.547 106 L N -0.355 120.950 121.223 0.136 0.000 2.592 106 L HA 0.185 4.528 4.340 0.005 0.000 0.227 106 L C 1.172 178.044 176.870 0.004 0.000 1.127 106 L CA -0.129 54.758 54.840 0.078 0.000 0.884 106 L CB -0.278 41.840 42.059 0.098 0.000 1.065 106 L HN 0.325 nan 8.230 nan 0.000 0.457 107 N N 1.048 119.765 118.700 0.029 0.000 2.705 107 N HA -0.254 4.489 4.740 0.005 0.000 0.255 107 N C 0.960 176.243 175.510 -0.378 0.000 1.008 107 N CA 0.324 53.352 53.050 -0.036 0.000 0.742 107 N CB -0.514 37.990 38.487 0.028 0.000 0.906 107 N HN 0.646 nan 8.380 nan 0.000 0.541 108 G N -0.408 107.824 108.800 -0.946 0.000 2.194 108 G HA2 -0.314 3.650 3.960 0.005 0.000 0.236 108 G HA3 -0.314 3.650 3.960 0.005 0.000 0.236 108 G C 0.803 175.443 174.900 -0.433 0.000 0.987 108 G CA 0.482 44.958 45.100 -1.039 0.000 0.635 108 G HN 0.543 nan 8.290 nan 0.000 0.520 109 R N -1.132 119.230 120.500 -0.229 0.000 2.189 109 R HA 0.156 4.499 4.340 0.005 0.000 0.223 109 R C 0.629 176.939 176.300 0.017 0.000 1.092 109 R CA 1.273 57.325 56.100 -0.080 0.000 0.989 109 R CB 0.061 30.348 30.300 -0.023 0.000 0.876 109 R HN 0.514 nan 8.270 nan 0.000 0.457 110 Y N -0.042 120.171 120.300 -0.144 0.000 2.457 110 Y HA 0.446 4.999 4.550 0.005 0.000 0.343 110 Y C -1.357 174.521 175.900 -0.037 0.000 0.994 110 Y CA -1.343 56.715 58.100 -0.069 0.000 1.031 110 Y CB 1.237 39.681 38.460 -0.026 0.000 1.246 110 Y HN -0.214 nan 8.280 nan 0.000 0.449 111 I N 5.585 125.721 120.570 -0.723 0.000 2.436 111 I HA 0.322 4.495 4.170 0.005 0.000 0.289 111 I C -0.016 175.605 176.117 -0.827 0.000 1.010 111 I CA -0.649 60.325 61.300 -0.543 0.000 1.098 111 I CB 2.102 39.954 38.000 -0.247 0.000 1.266 111 I HN 0.636 nan 8.210 nan 0.000 0.434 112 T N 4.309 118.527 114.554 -0.560 0.000 2.897 112 T HA 0.889 5.243 4.350 0.005 0.000 0.278 112 T C -0.463 174.141 174.700 -0.160 0.000 0.981 112 T CA -0.248 61.656 62.100 -0.326 0.000 0.973 112 T CB 1.432 70.269 68.868 -0.052 0.000 1.092 112 T HN 0.777 nan 8.240 nan 0.000 0.543 113 A N 1.193 123.969 122.820 -0.073 0.000 2.586 113 A HA 0.617 4.940 4.320 0.005 0.000 0.290 113 A C -0.768 176.801 177.584 -0.024 0.000 1.086 113 A CA -0.835 51.157 52.037 -0.075 0.000 0.665 113 A CB 0.838 19.782 19.000 -0.093 0.000 1.279 113 A HN 0.902 nan 8.150 nan 0.000 0.423 114 E N 0.795 120.970 120.200 -0.042 0.000 2.390 114 E HA 0.469 4.822 4.350 0.005 0.000 0.261 114 E C -0.887 175.714 176.600 0.003 0.000 1.076 114 E CA -0.046 56.344 56.400 -0.017 0.000 0.905 114 E CB 1.041 30.722 29.700 -0.032 0.000 0.984 114 E HN 0.554 nan 8.360 nan 0.000 0.427 115 D N 1.301 121.709 120.400 0.014 0.000 2.946 115 D HA 0.104 4.747 4.640 0.005 0.000 0.337 115 D C -0.971 175.331 176.300 0.003 0.000 1.332 115 D CA -0.670 53.337 54.000 0.012 0.000 0.935 115 D CB 1.699 42.516 40.800 0.028 0.000 1.440 115 D HN 0.311 nan 8.370 nan 0.000 0.540 116 V N 1.263 121.162 119.914 -0.025 0.000 2.506 116 V HA 0.323 4.446 4.120 0.005 0.000 0.296 116 V C 1.608 177.705 176.094 0.005 0.000 1.004 116 V CA 1.978 64.237 62.300 -0.067 0.000 1.150 116 V CB -0.013 31.692 31.823 -0.196 0.000 0.911 116 V HN 0.916 nan 8.190 nan 0.000 0.476 117 G N 3.908 112.727 108.800 0.031 0.000 2.195 117 G HA2 -0.210 3.753 3.960 0.005 0.000 0.246 117 G HA3 -0.210 3.753 3.960 0.005 0.000 0.246 117 G C 0.270 175.189 174.900 0.031 0.000 0.984 117 G CA 0.229 45.375 45.100 0.076 0.000 0.633 117 G HN 1.186 nan 8.290 nan 0.000 0.525 118 T N -1.120 113.448 114.554 0.023 0.000 2.924 118 T HA 0.818 5.172 4.350 0.005 0.000 0.291 118 T C -0.037 174.628 174.700 -0.058 0.000 1.045 118 T CA 0.498 62.586 62.100 -0.020 0.000 1.015 118 T CB 2.550 71.434 68.868 0.027 0.000 1.103 118 T HN 1.297 nan 8.240 nan 0.000 0.496 119 T N -1.980 112.503 114.554 -0.118 0.000 2.858 119 T HA 0.512 4.865 4.350 0.005 0.000 0.285 119 T C 1.649 176.284 174.700 -0.109 0.000 1.052 119 T CA -0.194 61.851 62.100 -0.091 0.000 1.009 119 T CB 0.949 69.766 68.868 -0.086 0.000 1.241 119 T HN 1.063 nan 8.240 nan 0.000 0.542 120 V N -0.923 118.948 119.914 -0.072 0.000 2.469 120 V HA -0.096 4.027 4.120 0.005 0.000 0.251 120 V C 1.821 177.861 176.094 -0.090 0.000 1.064 120 V CA 2.031 64.289 62.300 -0.070 0.000 1.066 120 V CB -1.232 30.570 31.823 -0.034 0.000 0.667 120 V HN 0.786 nan 8.190 nan 0.000 0.461 121 D N 0.921 121.262 120.400 -0.099 0.000 2.117 121 D HA -0.145 4.498 4.640 0.005 0.000 0.197 121 D C 1.963 178.153 176.300 -0.184 0.000 0.987 121 D CA 1.782 55.716 54.000 -0.111 0.000 0.829 121 D CB -0.467 40.273 40.800 -0.099 0.000 0.961 121 D HN 0.529 nan 8.370 nan 0.000 0.460 122 D N 0.109 120.326 120.400 -0.306 0.000 2.117 122 D HA -0.108 4.535 4.640 0.005 0.000 0.197 122 D C 2.094 178.206 176.300 -0.315 0.000 0.987 122 D CA 0.651 54.303 54.000 -0.582 0.000 0.829 122 D CB -0.129 40.105 40.800 -0.943 0.000 0.961 122 D HN 0.153 nan 8.370 nan 0.000 0.460 123 M N 0.969 120.462 119.600 -0.179 0.000 2.159 123 M HA -0.107 4.376 4.480 0.005 0.000 0.263 123 M C 1.447 177.729 176.300 -0.030 0.000 1.063 123 M CA 1.048 56.299 55.300 -0.082 0.000 1.110 123 M CB -0.729 31.810 32.600 -0.100 0.000 1.374 123 M HN -0.040 nan 8.290 nan 0.000 0.411 124 D N 0.411 120.786 120.400 -0.042 0.000 2.144 124 D HA -0.061 4.582 4.640 0.005 0.000 0.200 124 D C 2.268 178.602 176.300 0.058 0.000 0.978 124 D CA 0.981 54.996 54.000 0.026 0.000 0.833 124 D CB -0.076 40.726 40.800 0.004 0.000 0.961 124 D HN 0.344 nan 8.370 nan 0.000 0.470 125 L N 0.471 121.701 121.223 0.012 0.000 2.056 125 L HA -0.110 4.233 4.340 0.005 0.000 0.207 125 L C 2.591 179.522 176.870 0.102 0.000 1.078 125 L CA 0.629 55.502 54.840 0.055 0.000 0.749 125 L CB -0.285 41.816 42.059 0.069 0.000 0.901 125 L HN -0.016 nan 8.230 nan 0.000 0.433 126 I N -0.662 119.987 120.570 0.132 0.000 2.208 126 I HA -0.353 3.820 4.170 0.005 0.000 0.245 126 I C 2.588 178.781 176.117 0.126 0.000 1.097 126 I CA 1.305 62.698 61.300 0.153 0.000 1.363 126 I CB -0.386 37.718 38.000 0.174 0.000 1.051 126 I HN 0.306 nan 8.210 nan 0.000 0.413 127 H N 1.051 120.115 119.070 -0.010 0.000 2.489 127 H HA -0.152 4.407 4.556 0.005 0.000 0.295 127 H C 2.043 177.346 175.328 -0.042 0.000 1.082 127 H CA 1.268 57.291 56.048 -0.041 0.000 1.295 127 H CB 0.052 29.784 29.762 -0.051 0.000 1.380 127 H HN 0.288 nan 8.280 nan 0.000 0.548 128 Q N -0.130 119.634 119.800 -0.060 0.000 2.436 128 Q HA -0.068 4.275 4.340 0.005 0.000 0.209 128 Q C 0.990 176.916 176.000 -0.124 0.000 0.965 128 Q CA 0.845 56.574 55.803 -0.124 0.000 0.910 128 Q CB 0.417 29.126 28.738 -0.048 0.000 0.980 128 Q HN 0.688 nan 8.270 nan 0.000 0.491 129 E N -0.709 119.439 120.200 -0.086 0.000 2.465 129 E HA 0.105 4.458 4.350 0.005 0.000 0.209 129 E C 0.466 177.012 176.600 -0.089 0.000 0.951 129 E CA 0.233 56.588 56.400 -0.074 0.000 0.997 129 E CB 1.216 30.892 29.700 -0.039 0.000 1.025 129 E HN 0.030 nan 8.360 nan 0.000 0.500 130 T N -0.440 114.049 114.554 -0.109 0.000 2.802 130 T HA 0.194 4.547 4.350 0.005 0.000 0.311 130 T C -1.110 173.476 174.700 -0.190 0.000 1.405 130 T CA -0.557 61.446 62.100 -0.162 0.000 1.016 130 T CB 1.540 70.384 68.868 -0.041 0.000 1.352 130 T HN -0.316 nan 8.240 nan 0.000 0.498 131 D N 1.112 121.254 120.400 -0.431 0.000 2.349 131 D HA 0.130 4.773 4.640 0.005 0.000 0.214 131 D C -0.137 175.991 176.300 -0.287 0.000 1.063 131 D CA 0.354 54.189 54.000 -0.274 0.000 0.847 131 D CB 0.181 40.765 40.800 -0.360 0.000 0.933 131 D HN 0.500 nan 8.370 nan 0.000 0.513 132 Y N 1.086 121.400 120.300 0.023 0.000 2.971 132 Y HA 0.311 4.862 4.550 0.001 0.000 0.384 132 Y C 0.368 176.212 175.900 -0.092 0.000 1.166 132 Y CA -0.557 57.514 58.100 -0.047 0.000 1.973 132 Y CB -0.104 38.327 38.460 -0.049 0.000 2.082 132 Y HN -0.304 nan 8.280 nan 0.000 0.420 133 V N -0.114 119.794 119.914 -0.011 0.000 2.932 133 V HA 0.707 4.830 4.120 0.005 0.000 0.307 133 V C -0.736 175.253 176.094 -0.175 0.000 1.147 133 V CA -0.313 61.934 62.300 -0.088 0.000 0.951 133 V CB 2.570 34.362 31.823 -0.051 0.000 1.031 133 V HN 0.340 nan 8.190 nan 0.000 0.426 134 T N 3.390 117.819 114.554 -0.209 0.000 2.907 134 T HA 0.700 5.053 4.350 0.005 0.000 0.290 134 T C 0.689 175.148 174.700 -0.402 0.000 1.066 134 T CA 0.680 62.609 62.100 -0.285 0.000 1.012 134 T CB 1.337 70.067 68.868 -0.230 0.000 1.184 134 T HN 2.459 nan 8.240 nan 0.000 0.522 135 G N 1.442 109.841 108.800 -0.669 0.000 2.141 135 G HA2 -0.200 3.763 3.960 0.005 0.000 0.242 135 G HA3 -0.200 3.763 3.960 0.005 0.000 0.242 135 G C 0.497 175.038 174.900 -0.599 0.000 0.982 135 G CA 0.514 44.989 45.100 -1.041 0.000 0.662 135 G HN 1.164 nan 8.290 nan 0.000 0.527 136 I N -0.187 120.133 120.570 -0.417 0.000 4.082 136 I HA 0.466 4.639 4.170 0.005 0.000 0.337 136 I C 1.059 177.088 176.117 -0.146 0.000 1.352 136 I CA -0.581 60.574 61.300 -0.242 0.000 1.097 136 I CB -0.131 37.694 38.000 -0.292 0.000 1.048 136 I HN 0.514 nan 8.210 nan 0.000 0.393 137 S N 2.171 117.803 115.700 -0.112 0.000 2.572 137 S HA 0.359 4.832 4.470 0.005 0.000 0.279 137 S C -1.357 173.283 174.600 0.067 0.000 1.341 137 S CA -0.528 57.672 58.200 -0.001 0.000 1.043 137 S CB 0.530 63.758 63.200 0.047 0.000 0.887 137 S HN 0.101 nan 8.310 nan 0.000 0.516 138 P HA -0.011 nan 4.420 nan 0.000 0.218 138 P C 1.522 178.855 177.300 0.056 0.000 1.149 138 P CA 1.705 64.832 63.100 0.046 0.000 0.817 138 P CB -0.277 31.446 31.700 0.038 0.000 0.785 139 A N -0.885 121.991 122.820 0.093 0.000 1.898 139 A HA -0.180 4.143 4.320 0.005 0.000 0.216 139 A C 2.133 179.770 177.584 0.089 0.000 1.181 139 A CA 1.277 53.393 52.037 0.132 0.000 0.620 139 A CB -1.775 17.352 19.000 0.212 0.000 0.819 139 A HN 0.158 nan 8.150 nan 0.000 0.442 140 F N 1.137 120.995 119.950 -0.154 0.000 2.146 140 F HA 0.005 4.535 4.527 0.006 0.000 0.298 140 F C 2.279 177.887 175.800 -0.320 0.000 1.096 140 F CA 1.478 59.171 58.000 -0.511 0.000 1.275 140 F CB -0.583 38.151 39.000 -0.444 0.000 1.008 140 F HN 0.206 nan 8.300 nan 0.000 0.480 141 G N -0.641 108.138 108.800 -0.035 0.000 2.421 141 G HA2 -0.243 3.720 3.960 0.005 0.000 0.216 141 G HA3 -0.243 3.720 3.960 0.005 0.000 0.216 141 G C 1.792 176.606 174.900 -0.143 0.000 1.171 141 G CA 0.994 46.051 45.100 -0.070 0.000 0.775 141 G HN 0.429 nan 8.290 nan 0.000 0.543 142 S N 0.701 116.345 115.700 -0.093 0.000 2.349 142 S HA -0.094 4.380 4.470 0.005 0.000 0.216 142 S C 2.233 176.770 174.600 -0.105 0.000 1.033 142 S CA 1.711 59.869 58.200 -0.069 0.000 1.021 142 S CB -0.326 62.863 63.200 -0.018 0.000 0.968 142 S HN 0.565 nan 8.310 nan 0.000 0.426 143 S N 0.341 115.982 115.700 -0.098 0.000 2.537 143 S HA 0.494 4.967 4.470 0.005 0.000 0.246 143 S C 0.302 174.788 174.600 -0.191 0.000 1.036 143 S CA -0.276 57.882 58.200 -0.069 0.000 1.041 143 S CB 0.613 63.853 63.200 0.065 0.000 0.799 143 S HN 0.401 nan 8.310 nan 0.000 0.456 144 G N 1.585 110.059 108.800 -0.543 0.000 4.943 144 G HA2 0.263 4.226 3.960 0.005 0.000 0.315 144 G HA3 0.263 4.226 3.960 0.005 0.000 0.315 144 G C -0.527 173.904 174.900 -0.781 0.000 1.437 144 G CA -0.741 43.763 45.100 -0.995 0.000 1.027 144 G HN 0.357 nan 8.290 nan 0.000 0.567 145 N N 2.167 120.659 118.700 -0.346 0.000 2.402 145 N HA 0.265 5.008 4.740 0.005 0.000 0.252 145 N C -0.784 174.649 175.510 -0.128 0.000 1.118 145 N CA -2.276 50.651 53.050 -0.206 0.000 0.945 145 N CB 1.877 40.297 38.487 -0.112 0.000 1.147 145 N HN 0.022 nan 8.380 nan 0.000 0.495 146 P HA -0.248 nan 4.420 nan 0.000 0.219 146 P C 1.064 178.380 177.300 0.028 0.000 1.158 146 P CA 1.427 64.534 63.100 0.012 0.000 0.895 146 P CB 0.091 31.834 31.700 0.072 0.000 0.792 147 S N 0.589 116.296 115.700 0.012 0.000 2.422 147 S HA -0.190 4.283 4.470 0.005 0.000 0.248 147 S C -0.344 174.281 174.600 0.042 0.000 1.069 147 S CA 2.790 61.003 58.200 0.023 0.000 1.214 147 S CB -2.491 60.715 63.200 0.008 0.000 1.122 147 S HN 0.344 nan 8.310 nan 0.000 0.432 148 P HA -0.015 nan 4.420 nan 0.000 0.216 148 P C 1.582 178.949 177.300 0.112 0.000 1.150 148 P CA 0.878 64.011 63.100 0.055 0.000 0.837 148 P CB -0.297 31.415 31.700 0.021 0.000 0.786 149 V N -0.199 119.777 119.914 0.103 0.000 2.307 149 V HA -0.207 3.917 4.120 0.005 0.000 0.245 149 V C 2.448 178.647 176.094 0.176 0.000 1.045 149 V CA 2.554 64.947 62.300 0.154 0.000 1.024 149 V CB -2.052 29.852 31.823 0.136 0.000 0.651 149 V HN 0.160 nan 8.190 nan 0.000 0.449 150 T N 0.971 115.598 114.554 0.122 0.000 2.652 150 T HA -0.224 4.129 4.350 0.005 0.000 0.267 150 T C 2.133 176.894 174.700 0.102 0.000 1.039 150 T CA 1.886 64.045 62.100 0.099 0.000 1.153 150 T CB -0.632 68.279 68.868 0.071 0.000 0.863 150 T HN 0.563 nan 8.240 nan 0.000 0.428 151 A N 0.720 123.602 122.820 0.104 0.000 1.917 151 A HA -0.184 4.139 4.320 0.005 0.000 0.219 151 A C 2.124 179.810 177.584 0.170 0.000 1.182 151 A CA 1.980 54.080 52.037 0.105 0.000 0.633 151 A CB -1.184 17.864 19.000 0.081 0.000 0.819 151 A HN 0.622 nan 8.150 nan 0.000 0.448 152 Y N 0.817 121.179 120.300 0.104 0.000 2.274 152 Y HA -0.056 4.497 4.550 0.005 0.000 0.290 152 Y C 2.348 178.345 175.900 0.162 0.000 1.145 152 Y CA 1.290 59.492 58.100 0.169 0.000 1.203 152 Y CB -0.640 37.895 38.460 0.124 0.000 0.984 152 Y HN 0.213 nan 8.280 nan 0.000 0.533 153 G N -0.980 107.818 108.800 -0.004 0.000 2.408 153 G HA2 -0.154 3.809 3.960 0.005 0.000 0.215 153 G HA3 -0.154 3.809 3.960 0.005 0.000 0.215 153 G C 1.671 176.509 174.900 -0.105 0.000 1.156 153 G CA 0.983 46.027 45.100 -0.093 0.000 0.793 153 G HN 0.335 nan 8.290 nan 0.000 0.535 154 V N 0.287 120.184 119.914 -0.029 0.000 2.343 154 V HA -0.202 3.921 4.120 0.005 0.000 0.247 154 V C 2.305 178.398 176.094 -0.001 0.000 1.051 154 V CA 1.719 64.004 62.300 -0.024 0.000 1.036 154 V CB -0.740 31.088 31.823 0.007 0.000 0.654 154 V HN 0.471 nan 8.190 nan 0.000 0.451 155 Y N 1.858 122.087 120.300 -0.118 0.000 2.081 155 Y HA -0.247 4.306 4.550 0.005 0.000 0.280 155 Y C 2.713 178.533 175.900 -0.134 0.000 1.163 155 Y CA 1.709 59.742 58.100 -0.113 0.000 1.135 155 Y CB -0.544 37.847 38.460 -0.115 0.000 0.970 155 Y HN 0.117 nan 8.280 nan 0.000 0.498 156 R N -0.308 119.855 120.500 -0.561 0.000 2.081 156 R HA -0.106 4.237 4.340 0.005 0.000 0.235 156 R C 2.600 178.748 176.300 -0.253 0.000 1.131 156 R CA 1.210 56.988 56.100 -0.536 0.000 0.960 156 R CB -1.290 28.699 30.300 -0.519 0.000 0.856 156 R HN 0.530 nan 8.270 nan 0.000 0.436 157 G N 1.207 109.877 108.800 -0.217 0.000 2.422 157 G HA2 -0.289 3.674 3.960 0.005 0.000 0.218 157 G HA3 -0.289 3.674 3.960 0.005 0.000 0.218 157 G C 1.485 176.272 174.900 -0.189 0.000 1.146 157 G CA 0.604 45.576 45.100 -0.214 0.000 0.769 157 G HN 0.216 nan 8.290 nan 0.000 0.547 158 M N 0.294 119.819 119.600 -0.126 0.000 2.108 158 M HA -0.060 4.423 4.480 0.005 0.000 0.261 158 M C 2.557 178.817 176.300 -0.066 0.000 1.066 158 M CA 1.688 56.953 55.300 -0.058 0.000 1.107 158 M CB -0.135 32.488 32.600 0.038 0.000 1.356 158 M HN 0.139 nan 8.290 nan 0.000 0.406 159 K N 0.056 120.395 120.400 -0.102 0.000 2.103 159 K HA -0.133 4.191 4.320 0.005 0.000 0.207 159 K C 1.968 178.492 176.600 -0.128 0.000 1.048 159 K CA 1.463 57.724 56.287 -0.043 0.000 0.930 159 K CB -0.401 32.103 32.500 0.006 0.000 0.716 159 K HN 0.445 nan 8.250 nan 0.000 0.444 160 A N 1.655 124.227 122.820 -0.413 0.000 1.930 160 A HA -0.074 4.249 4.320 0.005 0.000 0.217 160 A C 2.389 179.917 177.584 -0.095 0.000 1.175 160 A CA 1.692 53.369 52.037 -0.600 0.000 0.627 160 A CB -0.552 17.919 19.000 -0.882 0.000 0.815 160 A HN 0.330 nan 8.150 nan 0.000 0.443 161 A N 0.008 122.814 122.820 -0.024 0.000 1.855 161 A HA 0.200 4.524 4.320 0.005 0.000 0.215 161 A C 2.544 180.001 177.584 -0.213 0.000 1.191 161 A CA 2.031 54.075 52.037 0.012 0.000 0.613 161 A CB -1.189 17.817 19.000 0.011 0.000 0.829 161 A HN 1.062 nan 8.150 nan 0.000 0.442 162 A N -0.166 122.555 122.820 -0.164 0.000 1.873 162 A HA -0.258 4.065 4.320 0.005 0.000 0.218 162 A C 2.177 179.683 177.584 -0.130 0.000 1.193 162 A CA 2.232 54.164 52.037 -0.175 0.000 0.629 162 A CB -0.600 18.443 19.000 0.072 0.000 0.826 162 A HN 0.521 nan 8.150 nan 0.000 0.447 163 K N -0.531 119.837 120.400 -0.054 0.000 2.063 163 K HA -0.255 4.068 4.320 0.005 0.000 0.208 163 K C 2.083 178.623 176.600 -0.099 0.000 1.048 163 K CA 2.000 58.276 56.287 -0.017 0.000 0.928 163 K CB -0.122 32.393 32.500 0.026 0.000 0.713 163 K HN 0.573 nan 8.250 nan 0.000 0.442 164 E N 0.141 120.209 120.200 -0.219 0.000 2.107 164 E HA -0.105 4.248 4.350 0.005 0.000 0.191 164 E C 1.524 177.903 176.600 -0.368 0.000 0.982 164 E CA 1.266 57.447 56.400 -0.365 0.000 0.809 164 E CB -0.076 29.129 29.700 -0.826 0.000 0.756 164 E HN 0.349 nan 8.360 nan 0.000 0.459 165 A N -0.021 122.518 122.820 -0.469 0.000 1.826 165 A HA -0.012 4.311 4.320 0.005 0.000 0.214 165 A C 1.854 179.310 177.584 -0.213 0.000 1.212 165 A CA 1.313 53.024 52.037 -0.543 0.000 0.605 165 A CB -0.798 17.501 19.000 -1.168 0.000 0.861 165 A HN 0.349 nan 8.150 nan 0.000 0.447 166 F N -1.088 118.829 119.950 -0.054 0.000 2.416 166 F HA 0.317 4.847 4.527 0.005 0.000 0.296 166 F C 2.174 177.961 175.800 -0.023 0.000 1.099 166 F CA 0.514 58.497 58.000 -0.029 0.000 1.427 166 F CB -0.648 38.345 39.000 -0.012 0.000 1.079 166 F HN 0.464 nan 8.300 nan 0.000 0.536 167 G N -0.759 108.123 108.800 0.137 0.000 2.253 167 G HA2 -0.137 3.826 3.960 0.005 0.000 0.209 167 G HA3 -0.137 3.826 3.960 0.005 0.000 0.209 167 G C 0.322 175.272 174.900 0.083 0.000 0.997 167 G CA 0.168 45.318 45.100 0.082 0.000 0.640 167 G HN 0.611 nan 8.290 nan 0.000 0.496 168 S N -0.095 115.674 115.700 0.116 0.000 2.588 168 S HA 0.557 5.030 4.470 0.005 0.000 0.275 168 S C 0.227 174.900 174.600 0.121 0.000 1.130 168 S CA 0.691 58.954 58.200 0.105 0.000 0.855 168 S CB 1.943 65.199 63.200 0.093 0.000 1.116 168 S HN 0.626 nan 8.310 nan 0.000 0.472 169 D N 0.991 121.462 120.400 0.118 0.000 2.328 169 D HA 0.173 4.816 4.640 0.005 0.000 0.221 169 D C 0.461 176.837 176.300 0.127 0.000 1.072 169 D CA -0.072 54.007 54.000 0.131 0.000 0.850 169 D CB 0.180 41.096 40.800 0.193 0.000 0.922 169 D HN 0.281 nan 8.370 nan 0.000 0.516 170 S N 0.096 115.867 115.700 0.118 0.000 2.489 170 S HA 0.253 4.726 4.470 0.005 0.000 0.277 170 S C 0.916 175.593 174.600 0.129 0.000 1.230 170 S CA -0.743 57.525 58.200 0.114 0.000 1.053 170 S CB 0.417 63.669 63.200 0.086 0.000 0.955 170 S HN 0.296 nan 8.310 nan 0.000 0.488 171 L N 3.342 124.650 121.223 0.141 0.000 2.611 171 L HA 0.307 4.650 4.340 0.005 0.000 0.229 171 L C 1.186 178.114 176.870 0.096 0.000 1.137 171 L CA 0.111 55.036 54.840 0.142 0.000 0.901 171 L CB -0.267 41.896 42.059 0.173 0.000 1.098 171 L HN 0.661 nan 8.230 nan 0.000 0.456 172 E N 1.174 121.422 120.200 0.080 0.000 2.265 172 E HA 0.216 4.569 4.350 0.005 0.000 0.272 172 E C 0.992 177.609 176.600 0.029 0.000 1.067 172 E CA 0.790 57.221 56.400 0.051 0.000 0.900 172 E CB 0.559 30.286 29.700 0.046 0.000 1.017 172 E HN 0.365 nan 8.360 nan 0.000 0.431 173 G N 4.052 112.863 108.800 0.019 0.000 2.279 173 G HA2 -0.264 3.699 3.960 0.005 0.000 0.223 173 G HA3 -0.264 3.699 3.960 0.005 0.000 0.223 173 G C 0.368 175.262 174.900 -0.009 0.000 1.015 173 G CA -0.018 45.081 45.100 -0.002 0.000 0.621 173 G HN 0.507 nan 8.290 nan 0.000 0.506 174 L N 1.581 122.809 121.223 0.009 0.000 2.483 174 L HA 0.500 4.843 4.340 0.005 0.000 0.276 174 L C 0.996 177.885 176.870 0.033 0.000 1.213 174 L CA 0.272 55.123 54.840 0.018 0.000 0.843 174 L CB 0.715 42.826 42.059 0.086 0.000 1.107 174 L HN 0.476 nan 8.230 nan 0.000 0.487 175 A N 3.335 126.176 122.820 0.035 0.000 2.317 175 A HA 0.739 5.062 4.320 0.005 0.000 0.327 175 A C -0.661 176.968 177.584 0.076 0.000 1.178 175 A CA -0.457 51.605 52.037 0.042 0.000 0.817 175 A CB 1.388 20.403 19.000 0.025 0.000 1.189 175 A HN 0.413 nan 8.150 nan 0.000 0.489 176 V N 2.217 122.175 119.914 0.072 0.000 2.686 176 V HA 0.470 4.593 4.120 0.005 0.000 0.306 176 V C 0.060 176.208 176.094 0.090 0.000 1.065 176 V CA -0.573 61.783 62.300 0.093 0.000 0.894 176 V CB 2.144 34.017 31.823 0.082 0.000 1.004 176 V HN 1.052 nan 8.190 nan 0.000 0.424 177 S N 3.620 119.404 115.700 0.140 0.000 2.499 177 S HA 0.733 5.206 4.470 0.005 0.000 0.279 177 S C -0.592 174.096 174.600 0.146 0.000 1.219 177 S CA -0.686 57.610 58.200 0.161 0.000 1.062 177 S CB 1.574 64.910 63.200 0.226 0.000 0.978 177 S HN 0.471 nan 8.310 nan 0.000 0.489 178 V N 3.791 123.756 119.914 0.084 0.000 2.349 178 V HA 0.361 4.484 4.120 0.005 0.000 0.284 178 V C -0.040 176.074 176.094 0.034 0.000 1.014 178 V CA -0.571 61.747 62.300 0.029 0.000 0.826 178 V CB 1.063 32.889 31.823 0.006 0.000 1.009 178 V HN 0.999 nan 8.190 nan 0.000 0.431 179 Q N 3.984 123.800 119.800 0.027 0.000 2.337 179 Q HA 0.574 4.917 4.340 0.005 0.000 0.255 179 Q C 0.256 176.256 176.000 0.000 0.000 0.997 179 Q CA 0.522 56.351 55.803 0.043 0.000 0.925 179 Q CB 1.064 29.883 28.738 0.134 0.000 1.212 179 Q HN 1.146 nan 8.270 nan 0.000 0.436 180 G N 2.920 111.724 108.800 0.007 0.000 2.895 180 G HA2 -0.144 3.819 3.960 0.005 0.000 0.686 180 G HA3 -0.144 3.819 3.960 0.005 0.000 0.686 180 G C -0.565 174.334 174.900 -0.001 0.000 1.108 180 G CA -0.655 44.447 45.100 0.003 0.000 0.761 180 G HN 0.664 nan 8.290 nan 0.000 0.611 181 L N 2.620 123.845 121.223 0.002 0.000 3.209 181 L HA 0.379 4.722 4.340 0.005 0.000 0.279 181 L C 1.645 178.516 176.870 0.002 0.000 1.301 181 L CA 0.065 54.906 54.840 0.000 0.000 1.004 181 L CB 0.111 42.171 42.059 0.002 0.000 1.402 181 L HN 0.883 nan 8.230 nan 0.000 0.577 182 G N -0.416 108.386 108.800 0.002 0.000 2.583 182 G HA2 -0.053 3.910 3.960 0.005 0.000 0.275 182 G HA3 -0.053 3.910 3.960 0.005 0.000 0.275 182 G C 0.846 175.748 174.900 0.004 0.000 1.342 182 G CA -0.287 44.816 45.100 0.005 0.000 1.030 182 G HN 0.235 nan 8.290 nan 0.000 0.520 183 N N -1.193 117.510 118.700 0.005 0.000 2.094 183 N HA -0.163 4.581 4.740 0.005 0.000 0.191 183 N C 2.410 177.924 175.510 0.006 0.000 1.023 183 N CA 1.381 54.434 53.050 0.004 0.000 0.857 183 N CB -0.244 38.246 38.487 0.005 0.000 1.013 183 N HN 0.214 nan 8.380 nan 0.000 0.426 184 V N 1.523 121.443 119.914 0.010 0.000 2.283 184 V HA -0.150 3.973 4.120 0.005 0.000 0.243 184 V C 2.535 178.633 176.094 0.008 0.000 1.039 184 V CA 1.730 64.039 62.300 0.015 0.000 1.016 184 V CB -1.029 30.805 31.823 0.017 0.000 0.650 184 V HN 0.259 nan 8.190 nan 0.000 0.449 185 A N -0.262 122.559 122.820 0.000 0.000 1.892 185 A HA -0.278 4.045 4.320 0.005 0.000 0.218 185 A C 2.333 179.913 177.584 -0.007 0.000 1.188 185 A CA 2.164 54.197 52.037 -0.006 0.000 0.631 185 A CB -0.600 18.394 19.000 -0.009 0.000 0.822 185 A HN 0.386 nan 8.150 nan 0.000 0.447 186 K N -0.212 120.185 120.400 -0.005 0.000 2.015 186 K HA -0.235 4.088 4.320 0.005 0.000 0.216 186 K C 2.238 178.830 176.600 -0.013 0.000 1.052 186 K CA 1.912 58.194 56.287 -0.008 0.000 0.937 186 K CB -0.709 31.788 32.500 -0.005 0.000 0.719 186 K HN 0.423 nan 8.250 nan 0.000 0.446 187 A N 1.140 123.955 122.820 -0.007 0.000 1.933 187 A HA -0.174 4.150 4.320 0.005 0.000 0.218 187 A C 2.191 179.759 177.584 -0.026 0.000 1.175 187 A CA 1.507 53.538 52.037 -0.009 0.000 0.628 187 A CB -0.552 18.454 19.000 0.011 0.000 0.814 187 A HN 0.368 nan 8.150 nan 0.000 0.444 188 L N -0.242 120.970 121.223 -0.018 0.000 2.046 188 L HA -0.173 4.170 4.340 0.005 0.000 0.208 188 L C 2.467 179.296 176.870 -0.069 0.000 1.077 188 L CA 2.162 56.981 54.840 -0.035 0.000 0.747 188 L CB -0.855 41.201 42.059 -0.004 0.000 0.896 188 L HN 0.466 nan 8.230 nan 0.000 0.432 189 C N -0.304 118.970 119.300 -0.043 0.000 2.413 189 C HA -0.200 4.263 4.460 0.005 0.000 0.276 189 C C 2.774 177.727 174.990 -0.062 0.000 1.236 189 C CA 1.239 60.232 59.018 -0.041 0.000 1.735 189 C CB -0.941 26.784 27.740 -0.024 0.000 2.031 189 C HN 0.599 nan 8.230 nan 0.000 0.474 190 K N 1.075 121.438 120.400 -0.062 0.000 2.001 190 K HA -0.220 4.103 4.320 0.005 0.000 0.214 190 K C 2.169 178.699 176.600 -0.116 0.000 1.050 190 K CA 1.616 57.862 56.287 -0.068 0.000 0.934 190 K CB -0.176 32.292 32.500 -0.053 0.000 0.718 190 K HN 0.372 nan 8.250 nan 0.000 0.443 191 K N 0.659 120.948 120.400 -0.186 0.000 2.089 191 K HA -0.204 4.119 4.320 0.005 0.000 0.210 191 K C 2.250 178.634 176.600 -0.361 0.000 1.048 191 K CA 1.634 57.695 56.287 -0.376 0.000 0.926 191 K CB -0.482 31.599 32.500 -0.698 0.000 0.714 191 K HN 0.261 nan 8.250 nan 0.000 0.448 192 L N 1.175 122.258 121.223 -0.234 0.000 1.976 192 L HA -0.225 4.118 4.340 0.005 0.000 0.209 192 L C 2.498 179.332 176.870 -0.059 0.000 1.071 192 L CA 1.387 56.158 54.840 -0.113 0.000 0.746 192 L CB -0.810 41.222 42.059 -0.045 0.000 0.890 192 L HN 0.210 nan 8.230 nan 0.000 0.432 193 N N 0.268 118.937 118.700 -0.051 0.000 2.011 193 N HA -0.215 4.528 4.740 0.005 0.000 0.199 193 N C 1.710 177.204 175.510 -0.027 0.000 1.047 193 N CA 2.502 55.535 53.050 -0.029 0.000 0.863 193 N CB -0.596 37.875 38.487 -0.026 0.000 1.056 193 N HN 0.209 nan 8.380 nan 0.000 0.427 194 T N 0.028 114.556 114.554 -0.043 0.000 2.836 194 T HA -0.217 4.136 4.350 0.005 0.000 0.268 194 T C 1.529 176.223 174.700 -0.010 0.000 1.080 194 T CA 1.734 63.815 62.100 -0.031 0.000 1.128 194 T CB -0.289 68.553 68.868 -0.042 0.000 0.839 194 T HN 0.541 nan 8.240 nan 0.000 0.507 195 E N 0.236 120.430 120.200 -0.011 0.000 2.447 195 E HA 0.254 4.607 4.350 0.005 0.000 0.195 195 E C 1.067 177.687 176.600 0.035 0.000 1.028 195 E CA 0.371 56.790 56.400 0.032 0.000 0.876 195 E CB -0.000 29.744 29.700 0.075 0.000 0.885 195 E HN 0.433 nan 8.360 nan 0.000 0.500 196 G N 0.443 109.254 108.800 0.018 0.000 2.325 196 G HA2 -0.119 3.845 3.960 0.005 0.000 0.248 196 G HA3 -0.119 3.845 3.960 0.005 0.000 0.248 196 G C -0.184 174.730 174.900 0.023 0.000 1.108 196 G CA 0.076 45.188 45.100 0.018 0.000 0.881 196 G HN 0.496 nan 8.290 nan 0.000 0.494 197 A N -0.183 122.649 122.820 0.021 0.000 2.354 197 A HA 0.909 5.232 4.320 0.005 0.000 0.321 197 A C 0.112 177.707 177.584 0.017 0.000 1.125 197 A CA -0.765 51.288 52.037 0.027 0.000 0.799 197 A CB 1.267 20.294 19.000 0.044 0.000 1.293 197 A HN 0.418 nan 8.150 nan 0.000 0.452 198 K N 1.081 121.493 120.400 0.021 0.000 2.159 198 K HA 0.632 4.955 4.320 0.005 0.000 0.266 198 K C -1.323 175.290 176.600 0.021 0.000 0.975 198 K CA -0.168 56.129 56.287 0.015 0.000 0.865 198 K CB 1.590 34.096 32.500 0.011 0.000 1.087 198 K HN 0.532 nan 8.250 nan 0.000 0.446 199 L N 3.052 124.284 121.223 0.015 0.000 2.322 199 L HA 0.464 4.807 4.340 0.005 0.000 0.281 199 L C -0.702 176.178 176.870 0.017 0.000 1.014 199 L CA -1.266 53.585 54.840 0.018 0.000 0.815 199 L CB 1.814 43.879 42.059 0.010 0.000 1.247 199 L HN 0.313 nan 8.230 nan 0.000 0.421 200 V N 4.046 123.975 119.914 0.025 0.000 2.417 200 V HA 0.655 4.778 4.120 0.005 0.000 0.291 200 V C -0.075 176.034 176.094 0.024 0.000 1.024 200 V CA -0.646 61.666 62.300 0.021 0.000 0.861 200 V CB 1.907 33.744 31.823 0.024 0.000 0.985 200 V HN 0.569 nan 8.190 nan 0.000 0.436 201 V N 1.776 121.698 119.914 0.013 0.000 3.188 201 V HA 1.011 5.134 4.120 0.005 0.000 0.305 201 V C -0.782 175.315 176.094 0.004 0.000 1.232 201 V CA -0.196 62.111 62.300 0.012 0.000 1.043 201 V CB 2.302 34.131 31.823 0.009 0.000 1.068 201 V HN 0.980 nan 8.190 nan 0.000 0.439 202 T N 0.876 115.432 114.554 0.004 0.000 2.840 202 T HA 0.566 4.920 4.350 0.005 0.000 0.317 202 T C -2.338 172.364 174.700 0.003 0.000 1.401 202 T CA 0.076 62.175 62.100 -0.001 0.000 1.028 202 T CB 1.832 70.692 68.868 -0.014 0.000 1.317 202 T HN 1.391 nan 8.240 nan 0.000 0.495 203 D N 1.100 121.503 120.400 0.006 0.000 2.734 203 D HA 0.132 4.775 4.640 0.005 0.000 0.224 203 D C 1.432 177.740 176.300 0.013 0.000 1.222 203 D CA -0.067 53.939 54.000 0.010 0.000 0.761 203 D CB 1.989 42.794 40.800 0.009 0.000 1.569 203 D HN 0.563 nan 8.370 nan 0.000 0.477 204 V N 1.195 121.119 119.914 0.017 0.000 2.688 204 V HA 0.003 4.126 4.120 0.005 0.000 0.256 204 V C 0.641 176.744 176.094 0.015 0.000 1.084 204 V CA 1.077 63.388 62.300 0.019 0.000 1.103 204 V CB -0.421 31.416 31.823 0.023 0.000 0.688 204 V HN 0.401 nan 8.190 nan 0.000 0.480 205 N N 1.198 119.906 118.700 0.013 0.000 2.425 205 N HA 0.196 4.939 4.740 0.005 0.000 0.268 205 N C 0.686 176.201 175.510 0.008 0.000 0.991 205 N CA -0.480 52.577 53.050 0.011 0.000 0.931 205 N CB 1.629 40.123 38.487 0.010 0.000 1.130 205 N HN 0.165 nan 8.380 nan 0.000 0.493 206 K N 2.760 123.165 120.400 0.008 0.000 1.978 206 K HA -0.133 4.190 4.320 0.005 0.000 0.214 206 K C 1.670 178.273 176.600 0.005 0.000 1.049 206 K CA 1.390 57.681 56.287 0.006 0.000 0.939 206 K CB -0.646 31.858 32.500 0.006 0.000 0.721 206 K HN 0.677 nan 8.250 nan 0.000 0.441 207 A N 1.040 123.863 122.820 0.005 0.000 1.954 207 A HA -0.287 4.036 4.320 0.005 0.000 0.222 207 A C 2.375 179.961 177.584 0.003 0.000 1.199 207 A CA 3.040 55.079 52.037 0.004 0.000 0.657 207 A CB -0.875 18.127 19.000 0.004 0.000 0.823 207 A HN 0.489 nan 8.150 nan 0.000 0.463 208 A N -0.706 122.117 122.820 0.004 0.000 1.877 208 A HA 0.022 4.345 4.320 0.005 0.000 0.216 208 A C 2.243 179.828 177.584 0.002 0.000 1.186 208 A CA 1.957 53.996 52.037 0.003 0.000 0.620 208 A CB -1.073 17.930 19.000 0.005 0.000 0.822 208 A HN 0.684 nan 8.150 nan 0.000 0.443 209 V N -0.000 119.916 119.914 0.003 0.000 2.332 209 V HA -0.252 3.871 4.120 0.005 0.000 0.248 209 V C 2.648 178.743 176.094 0.001 0.000 1.055 209 V CA 2.370 64.672 62.300 0.003 0.000 1.038 209 V CB -1.350 30.475 31.823 0.003 0.000 0.651 209 V HN 0.507 nan 8.190 nan 0.000 0.450 210 S N 0.759 116.460 115.700 0.001 0.000 2.353 210 S HA -0.183 4.290 4.470 0.005 0.000 0.222 210 S C 2.318 176.918 174.600 -0.000 0.000 1.035 210 S CA 1.599 59.799 58.200 0.001 0.000 1.025 210 S CB -0.735 62.466 63.200 0.001 0.000 0.902 210 S HN 0.692 nan 8.310 nan 0.000 0.440 211 A N 1.804 124.623 122.820 -0.001 0.000 1.892 211 A HA -0.022 4.301 4.320 0.005 0.000 0.218 211 A C 2.389 179.971 177.584 -0.003 0.000 1.188 211 A CA 2.017 54.053 52.037 -0.002 0.000 0.631 211 A CB -1.272 17.726 19.000 -0.002 0.000 0.822 211 A HN 0.542 nan 8.150 nan 0.000 0.447 212 A N -0.644 122.174 122.820 -0.003 0.000 1.877 212 A HA -0.006 4.317 4.320 0.005 0.000 0.216 212 A C 2.257 179.839 177.584 -0.003 0.000 1.186 212 A CA 1.904 53.938 52.037 -0.004 0.000 0.620 212 A CB -1.081 17.918 19.000 -0.003 0.000 0.822 212 A HN 0.457 nan 8.150 nan 0.000 0.443 213 V N 0.010 119.923 119.914 -0.002 0.000 2.255 213 V HA -0.278 3.845 4.120 0.005 0.000 0.247 213 V C 3.055 179.148 176.094 -0.002 0.000 1.051 213 V CA 2.119 64.418 62.300 -0.001 0.000 1.018 213 V CB -1.474 30.349 31.823 -0.000 0.000 0.641 213 V HN 0.635 nan 8.190 nan 0.000 0.445 214 A N -0.368 122.451 122.820 -0.002 0.000 1.845 214 A HA -0.216 4.107 4.320 0.005 0.000 0.215 214 A C 2.224 179.805 177.584 -0.004 0.000 1.195 214 A CA 1.811 53.846 52.037 -0.003 0.000 0.616 214 A CB -0.572 18.426 19.000 -0.003 0.000 0.832 214 A HN 0.520 nan 8.150 nan 0.000 0.443 215 E N 0.255 120.452 120.200 -0.005 0.000 2.033 215 E HA -0.190 4.163 4.350 0.005 0.000 0.199 215 E C 1.512 178.108 176.600 -0.008 0.000 1.011 215 E CA 1.670 58.066 56.400 -0.007 0.000 0.815 215 E CB -0.346 29.349 29.700 -0.008 0.000 0.755 215 E HN 0.856 nan 8.360 nan 0.000 0.451 216 E N -0.717 119.478 120.200 -0.008 0.000 2.538 216 E HA 0.249 4.602 4.350 0.005 0.000 0.207 216 E C 0.547 177.143 176.600 -0.006 0.000 1.002 216 E CA 0.349 56.744 56.400 -0.009 0.000 0.952 216 E CB 0.693 30.386 29.700 -0.012 0.000 1.031 216 E HN 0.218 nan 8.360 nan 0.000 0.476 217 G N 1.925 110.723 108.800 -0.004 0.000 2.359 217 G HA2 -0.196 3.768 3.960 0.005 0.000 0.298 217 G HA3 -0.196 3.768 3.960 0.005 0.000 0.298 217 G C 0.247 175.146 174.900 -0.001 0.000 1.030 217 G CA 0.314 45.413 45.100 -0.002 0.000 1.149 217 G HN 0.555 nan 8.290 nan 0.000 0.512 218 A N 0.132 122.952 122.820 -0.000 0.000 2.269 218 A HA 0.722 5.045 4.320 0.005 0.000 0.319 218 A C 0.143 177.728 177.584 0.002 0.000 1.110 218 A CA -0.592 51.446 52.037 0.002 0.000 0.847 218 A CB 0.835 19.836 19.000 0.002 0.000 1.161 218 A HN 0.339 nan 8.150 nan 0.000 0.497 219 D N 1.482 121.884 120.400 0.004 0.000 2.359 219 D HA 0.442 5.085 4.640 0.005 0.000 0.230 219 D C -0.255 176.046 176.300 0.003 0.000 1.118 219 D CA 0.308 54.309 54.000 0.003 0.000 0.844 219 D CB 1.549 42.350 40.800 0.003 0.000 1.059 219 D HN 0.612 nan 8.370 nan 0.000 0.493 220 A N 2.713 125.533 122.820 0.001 0.000 2.276 220 A HA 0.472 4.795 4.320 0.005 0.000 0.300 220 A C 0.176 177.760 177.584 -0.001 0.000 1.235 220 A CA -0.458 51.579 52.037 0.001 0.000 0.867 220 A CB 0.748 19.748 19.000 0.001 0.000 1.137 220 A HN 0.401 nan 8.150 nan 0.000 0.527 221 V N 1.407 121.318 119.914 -0.004 0.000 3.193 221 V HA 0.729 4.852 4.120 0.005 0.000 0.320 221 V C 0.924 177.014 176.094 -0.006 0.000 1.112 221 V CA -0.171 62.125 62.300 -0.007 0.000 1.026 221 V CB 1.880 33.694 31.823 -0.015 0.000 1.128 221 V HN 1.144 nan 8.190 nan 0.000 0.452 222 A N 1.942 124.760 122.820 -0.004 0.000 2.322 222 A HA 0.560 4.883 4.320 0.005 0.000 0.269 222 A C -1.563 176.019 177.584 -0.004 0.000 1.094 222 A CA -1.177 50.862 52.037 0.003 0.000 0.807 222 A CB 0.071 19.078 19.000 0.012 0.000 1.047 222 A HN 0.667 nan 8.150 nan 0.000 0.487 223 P HA -0.193 nan 4.420 nan 0.000 0.218 223 P C 0.685 177.991 177.300 0.011 0.000 1.154 223 P CA 2.011 65.113 63.100 0.003 0.000 0.872 223 P CB -0.078 31.642 31.700 0.032 0.000 0.790 224 N N -1.179 117.556 118.700 0.059 0.000 2.446 224 N HA 0.061 4.805 4.740 0.005 0.000 0.179 224 N C 1.476 177.056 175.510 0.116 0.000 1.054 224 N CA 0.501 53.631 53.050 0.134 0.000 0.905 224 N CB -0.171 38.391 38.487 0.124 0.000 0.973 224 N HN 0.084 nan 8.380 nan 0.000 0.448 225 A N 0.283 123.121 122.820 0.029 0.000 2.251 225 A HA 0.104 4.427 4.320 0.005 0.000 0.209 225 A C 1.832 179.377 177.584 -0.065 0.000 1.187 225 A CA -0.008 52.034 52.037 0.008 0.000 0.823 225 A CB -0.152 18.848 19.000 0.000 0.000 0.846 225 A HN 0.129 nan 8.150 nan 0.000 0.486 226 I N -0.284 120.176 120.570 -0.182 0.000 2.151 226 I HA -0.266 3.907 4.170 0.005 0.000 0.243 226 I C 2.132 177.972 176.117 -0.462 0.000 1.080 226 I CA 1.565 62.661 61.300 -0.340 0.000 1.339 226 I CB -0.686 37.063 38.000 -0.418 0.000 1.039 226 I HN 0.532 nan 8.210 nan 0.000 0.409 227 Y N -0.059 120.098 120.300 -0.239 0.000 2.224 227 Y HA -0.051 4.502 4.550 0.005 0.000 0.289 227 Y C 2.588 178.350 175.900 -0.230 0.000 1.146 227 Y CA 1.131 59.014 58.100 -0.361 0.000 1.182 227 Y CB -1.506 36.783 38.460 -0.285 0.000 0.983 227 Y HN 0.182 nan 8.280 nan 0.000 0.524 228 G N 0.522 109.326 108.800 0.007 0.000 2.422 228 G HA2 -0.105 3.858 3.960 0.005 0.000 0.218 228 G HA3 -0.105 3.858 3.960 0.005 0.000 0.218 228 G C 0.516 175.400 174.900 -0.026 0.000 1.140 228 G CA 0.483 45.581 45.100 -0.004 0.000 0.775 228 G HN 0.148 nan 8.290 nan 0.000 0.545 229 V N 1.579 121.466 119.914 -0.044 0.000 2.877 229 V HA -0.030 4.093 4.120 0.005 0.000 0.294 229 V C 0.618 176.706 176.094 -0.010 0.000 1.280 229 V CA 0.655 62.939 62.300 -0.027 0.000 1.372 229 V CB -0.330 31.481 31.823 -0.021 0.000 0.867 229 V HN 0.212 nan 8.190 nan 0.000 0.513 230 T N 4.918 119.472 114.554 -0.001 0.000 2.875 230 T HA 0.518 4.871 4.350 0.005 0.000 0.307 230 T C 0.022 174.731 174.700 0.016 0.000 1.013 230 T CA -0.191 61.913 62.100 0.006 0.000 0.970 230 T CB -0.305 68.564 68.868 0.001 0.000 0.986 230 T HN 1.113 nan 8.240 nan 0.000 0.536 231 C N 1.003 120.323 119.300 0.034 0.000 3.336 231 C HA 0.574 5.038 4.460 0.005 0.000 0.339 231 C C 0.878 175.922 174.990 0.091 0.000 1.468 231 C CA -0.931 58.119 59.018 0.053 0.000 1.287 231 C CB 1.276 29.056 27.740 0.067 0.000 1.682 231 C HN 0.632 nan 8.230 nan 0.000 0.451 232 D N 0.173 120.645 120.400 0.120 0.000 2.216 232 D HA 0.190 4.833 4.640 0.005 0.000 0.208 232 D C 0.136 176.623 176.300 0.311 0.000 0.960 232 D CA 1.469 55.611 54.000 0.237 0.000 0.861 232 D CB 0.443 41.363 40.800 0.200 0.000 0.985 232 D HN 0.540 nan 8.370 nan 0.000 0.493 233 I N 0.433 121.143 120.570 0.233 0.000 2.533 233 I HA 0.206 4.379 4.170 0.005 0.000 0.290 233 I C -1.236 175.022 176.117 0.236 0.000 1.056 233 I CA -0.984 60.441 61.300 0.210 0.000 1.057 233 I CB 2.732 40.833 38.000 0.168 0.000 1.240 233 I HN -0.241 nan 8.210 nan 0.000 0.423 234 F N 6.602 126.592 119.950 0.067 0.000 2.411 234 F HA 0.746 5.277 4.527 0.006 0.000 0.352 234 F C -0.252 175.578 175.800 0.051 0.000 1.123 234 F CA -1.149 56.880 58.000 0.049 0.000 1.044 234 F CB 1.273 40.306 39.000 0.055 0.000 1.135 234 F HN 0.422 nan 8.300 nan 0.000 0.461 235 A N 8.432 130.989 122.820 -0.439 0.000 2.511 235 A HA 0.583 4.906 4.320 0.005 0.000 0.340 235 A C -2.811 174.373 177.584 -0.667 0.000 1.396 235 A CA -1.637 50.131 52.037 -0.447 0.000 0.887 235 A CB -0.320 18.582 19.000 -0.163 0.000 1.145 235 A HN 0.465 nan 8.150 nan 0.000 0.497 236 P HA 0.229 nan 4.420 nan 0.000 0.274 236 P C -0.137 177.025 177.300 -0.230 0.000 1.291 236 P CA 0.066 62.825 63.100 -0.568 0.000 0.815 236 P CB 0.400 31.867 31.700 -0.389 0.000 0.897 237 C N 3.437 122.653 119.300 -0.141 0.000 2.741 237 C HA 0.607 5.071 4.460 0.005 0.000 0.267 237 C C 1.368 176.340 174.990 -0.029 0.000 1.549 237 C CA 0.274 59.249 59.018 -0.071 0.000 1.772 237 C CB -1.073 26.633 27.740 -0.057 0.000 2.962 237 C HN 0.563 nan 8.230 nan 0.000 0.514 238 A N 0.393 123.205 122.820 -0.014 0.000 2.751 238 A HA 0.823 5.146 4.320 0.005 0.000 0.201 238 A C -0.306 177.288 177.584 0.017 0.000 1.619 238 A CA 0.008 52.051 52.037 0.009 0.000 1.607 238 A CB -0.237 18.777 19.000 0.024 0.000 1.580 238 A HN 0.244 nan 8.150 nan 0.000 0.499 239 L N 0.136 121.377 121.223 0.031 0.000 2.454 239 L HA 0.612 4.955 4.340 0.005 0.000 0.256 239 L C 1.058 177.949 176.870 0.035 0.000 1.136 239 L CA 0.025 54.882 54.840 0.028 0.000 0.804 239 L CB 0.621 42.697 42.059 0.028 0.000 1.181 239 L HN 0.654 nan 8.230 nan 0.000 0.469 240 G N -1.032 107.782 108.800 0.022 0.000 2.537 240 G HA2 0.476 4.440 3.960 0.005 0.000 0.297 240 G HA3 0.476 4.440 3.960 0.005 0.000 0.297 240 G C 0.355 175.261 174.900 0.010 0.000 1.310 240 G CA -0.197 44.917 45.100 0.024 0.000 1.027 240 G HN 1.135 nan 8.290 nan 0.000 0.505 241 A N -2.331 120.485 122.820 -0.008 0.000 2.899 241 A HA -0.195 4.128 4.320 0.005 0.000 0.257 241 A C 1.767 179.303 177.584 -0.080 0.000 1.335 241 A CA 2.094 54.097 52.037 -0.057 0.000 0.924 241 A CB -2.322 16.642 19.000 -0.060 0.000 1.105 241 A HN 2.122 nan 8.150 nan 0.000 0.765 242 V N -2.560 117.358 119.914 0.006 0.000 3.141 242 V HA 0.321 4.444 4.120 0.005 0.000 0.265 242 V C 0.865 176.962 176.094 0.005 0.000 1.126 242 V CA 1.544 63.891 62.300 0.079 0.000 1.141 242 V CB -0.541 31.461 31.823 0.299 0.000 0.743 242 V HN 0.597 nan 8.190 nan 0.000 0.492 243 L N 3.486 124.661 121.223 -0.080 0.000 2.264 243 L HA 0.569 4.912 4.340 0.005 0.000 0.287 243 L C -0.187 176.412 176.870 -0.452 0.000 1.039 243 L CA -0.169 54.573 54.840 -0.164 0.000 0.829 243 L CB 0.503 42.488 42.059 -0.122 0.000 1.211 243 L HN 0.646 nan 8.230 nan 0.000 0.427 244 N N -0.580 117.834 118.700 -0.476 0.000 3.344 244 N HA 0.240 4.983 4.740 0.005 0.000 0.296 244 N C 0.053 175.428 175.510 -0.227 0.000 1.571 244 N CA -0.804 51.815 53.050 -0.717 0.000 0.844 244 N CB 0.524 38.671 38.487 -0.566 0.000 1.718 244 N HN 0.053 nan 8.380 nan 0.000 0.589 245 D N -0.666 119.724 120.400 -0.017 0.000 2.123 245 D HA -0.073 4.570 4.640 0.005 0.000 0.196 245 D C 1.197 177.656 176.300 0.265 0.000 0.992 245 D CA 1.467 55.605 54.000 0.230 0.000 0.833 245 D CB -0.203 40.755 40.800 0.265 0.000 0.954 245 D HN 0.318 nan 8.370 nan 0.000 0.455 246 F N 1.277 121.179 119.950 -0.080 0.000 2.060 246 F HA -0.118 4.412 4.527 0.005 0.000 0.295 246 F C 2.858 178.542 175.800 -0.193 0.000 1.120 246 F CA 1.339 59.266 58.000 -0.121 0.000 1.205 246 F CB -1.699 37.197 39.000 -0.173 0.000 0.986 246 F HN 0.006 nan 8.300 nan 0.000 0.470 247 T N -0.720 113.771 114.554 -0.104 0.000 2.737 247 T HA -0.154 4.199 4.350 0.005 0.000 0.265 247 T C 2.198 176.783 174.700 -0.191 0.000 1.038 247 T CA 1.363 63.244 62.100 -0.364 0.000 1.144 247 T CB -1.032 67.409 68.868 -0.711 0.000 0.866 247 T HN 0.226 nan 8.240 nan 0.000 0.434 248 I N 2.526 123.008 120.570 -0.146 0.000 2.113 248 I HA -0.141 4.032 4.170 0.005 0.000 0.242 248 I C -0.391 175.622 176.117 -0.172 0.000 1.064 248 I CA 1.746 62.942 61.300 -0.174 0.000 1.320 248 I CB -1.421 36.433 38.000 -0.244 0.000 1.028 248 I HN 0.294 nan 8.210 nan 0.000 0.406 249 P HA -0.149 nan 4.420 nan 0.000 0.222 249 P C 1.188 178.468 177.300 -0.034 0.000 1.147 249 P CA 1.323 64.401 63.100 -0.036 0.000 0.790 249 P CB -0.137 31.602 31.700 0.066 0.000 0.780 250 Q N -0.719 119.055 119.800 -0.042 0.000 2.389 250 Q HA 0.080 4.423 4.340 0.005 0.000 0.204 250 Q C 0.646 176.628 176.000 -0.030 0.000 0.944 250 Q CA -0.032 55.756 55.803 -0.026 0.000 0.908 250 Q CB -0.292 28.439 28.738 -0.010 0.000 1.002 250 Q HN 0.312 nan 8.270 nan 0.000 0.493 251 L N 2.024 123.215 121.223 -0.054 0.000 2.559 251 L HA -0.068 4.275 4.340 0.005 0.000 0.274 251 L C 1.260 178.115 176.870 -0.026 0.000 1.205 251 L CA -0.049 54.759 54.840 -0.052 0.000 0.907 251 L CB 0.253 42.279 42.059 -0.054 0.000 1.153 251 L HN -0.017 nan 8.230 nan 0.000 0.490 252 K N 2.611 123.003 120.400 -0.013 0.000 2.276 252 K HA 0.203 4.526 4.320 0.005 0.000 0.198 252 K C 0.709 177.336 176.600 0.045 0.000 1.052 252 K CA 0.274 56.568 56.287 0.010 0.000 0.984 252 K CB 0.145 32.649 32.500 0.007 0.000 0.836 252 K HN 0.680 nan 8.250 nan 0.000 0.490 253 A N 1.781 124.639 122.820 0.065 0.000 2.483 253 A HA 0.030 4.353 4.320 0.005 0.000 0.238 253 A C 1.159 178.819 177.584 0.126 0.000 1.070 253 A CA 0.347 52.461 52.037 0.129 0.000 0.770 253 A CB 0.313 19.424 19.000 0.185 0.000 1.008 253 A HN 0.127 nan 8.150 nan 0.000 0.497 254 K N 0.634 121.137 120.400 0.173 0.000 2.352 254 K HA 0.275 4.598 4.320 0.005 0.000 0.194 254 K C -0.416 176.186 176.600 0.003 0.000 1.038 254 K CA 0.630 56.981 56.287 0.107 0.000 1.023 254 K CB 0.300 32.922 32.500 0.204 0.000 0.840 254 K HN 0.410 nan 8.250 nan 0.000 0.519 255 V N 2.017 121.949 119.914 0.031 0.000 2.588 255 V HA 0.444 4.567 4.120 0.005 0.000 0.304 255 V C -0.789 175.370 176.094 0.108 0.000 1.042 255 V CA -0.842 61.451 62.300 -0.011 0.000 0.877 255 V CB 1.808 33.545 31.823 -0.143 0.000 0.996 255 V HN 0.026 nan 8.190 nan 0.000 0.425 256 I N 3.895 124.550 120.570 0.141 0.000 2.362 256 I HA 0.790 4.963 4.170 0.005 0.000 0.289 256 I C 0.095 176.259 176.117 0.077 0.000 0.994 256 I CA -0.349 61.060 61.300 0.181 0.000 1.158 256 I CB 1.812 40.009 38.000 0.329 0.000 1.315 256 I HN 0.711 nan 8.210 nan 0.000 0.451 257 A N 4.936 127.744 122.820 -0.020 0.000 2.741 257 A HA 0.765 5.088 4.320 0.005 0.000 0.298 257 A C -0.438 177.083 177.584 -0.106 0.000 1.153 257 A CA -0.332 51.662 52.037 -0.072 0.000 0.816 257 A CB 0.622 19.590 19.000 -0.053 0.000 1.396 257 A HN 0.794 nan 8.150 nan 0.000 0.407 258 G N -0.281 108.447 108.800 -0.121 0.000 2.798 258 G HA2 0.561 4.524 3.960 0.005 0.000 0.286 258 G HA3 0.561 4.524 3.960 0.005 0.000 0.286 258 G C 0.771 175.625 174.900 -0.077 0.000 1.389 258 G CA 0.275 45.298 45.100 -0.128 0.000 0.894 258 G HN 1.220 nan 8.290 nan 0.000 0.488 259 S N -1.058 114.607 115.700 -0.059 0.000 2.501 259 S HA 0.400 4.873 4.470 0.005 0.000 0.220 259 S C 1.355 175.948 174.600 -0.010 0.000 0.997 259 S CA 0.829 59.013 58.200 -0.026 0.000 0.919 259 S CB -0.141 63.051 63.200 -0.013 0.000 0.778 259 S HN 1.348 nan 8.310 nan 0.000 0.523 260 A N 1.923 124.733 122.820 -0.018 0.000 2.507 260 A HA 0.292 4.615 4.320 0.005 0.000 0.235 260 A C 0.083 177.683 177.584 0.028 0.000 1.070 260 A CA -0.072 51.967 52.037 0.003 0.000 0.768 260 A CB -0.048 18.952 19.000 -0.000 0.000 1.011 260 A HN 0.435 nan 8.150 nan 0.000 0.502 261 D N 1.437 121.855 120.400 0.031 0.000 2.255 261 D HA 0.160 4.803 4.640 0.005 0.000 0.249 261 D C -0.315 176.015 176.300 0.051 0.000 1.078 261 D CA 0.338 54.365 54.000 0.045 0.000 0.896 261 D CB 0.530 41.347 40.800 0.028 0.000 1.194 261 D HN 0.589 nan 8.370 nan 0.000 0.429 262 N N 2.543 121.288 118.700 0.075 0.000 2.642 262 N HA -0.211 4.532 4.740 0.005 0.000 0.269 262 N C 0.806 176.353 175.510 0.061 0.000 1.073 262 N CA 0.437 53.529 53.050 0.069 0.000 0.748 262 N CB -0.858 37.648 38.487 0.032 0.000 0.894 262 N HN 0.603 nan 8.380 nan 0.000 0.548 263 Q N 0.023 119.883 119.800 0.100 0.000 2.050 263 Q HA 0.034 4.378 4.340 0.005 0.000 0.202 263 Q C 0.766 176.765 176.000 -0.001 0.000 0.980 263 Q CA 0.885 56.736 55.803 0.079 0.000 0.840 263 Q CB 0.132 28.969 28.738 0.166 0.000 0.898 263 Q HN 0.570 nan 8.270 nan 0.000 0.424 264 L N 1.636 122.836 121.223 -0.037 0.000 2.456 264 L HA 0.041 4.384 4.340 0.005 0.000 0.272 264 L C 1.360 178.208 176.870 -0.036 0.000 1.189 264 L CA 0.004 54.786 54.840 -0.095 0.000 0.846 264 L CB 0.275 42.246 42.059 -0.147 0.000 1.111 264 L HN 0.104 nan 8.230 nan 0.000 0.475 265 K N 0.766 121.137 120.400 -0.048 0.000 2.243 265 K HA 0.024 4.347 4.320 0.005 0.000 0.201 265 K C 0.055 176.757 176.600 0.170 0.000 1.051 265 K CA 0.795 57.092 56.287 0.016 0.000 0.970 265 K CB 0.440 32.864 32.500 -0.126 0.000 0.755 265 K HN 0.662 nan 8.250 nan 0.000 0.465 266 D N -2.019 118.589 120.400 0.346 0.000 2.609 266 D HA 0.114 4.757 4.640 0.005 0.000 0.239 266 D C -2.320 173.910 176.300 -0.117 0.000 1.229 266 D CA -1.470 52.553 54.000 0.039 0.000 0.808 266 D CB 2.324 43.018 40.800 -0.176 0.000 1.448 266 D HN -0.255 nan 8.370 nan 0.000 0.433 267 P HA -0.156 nan 4.420 nan 0.000 0.216 267 P C 1.368 178.482 177.300 -0.309 0.000 1.153 267 P CA 1.043 63.950 63.100 -0.323 0.000 0.858 267 P CB 0.462 32.166 31.700 0.007 0.000 0.789 268 R N -0.181 120.189 120.500 -0.216 0.000 2.133 268 R HA -0.257 4.086 4.340 0.005 0.000 0.245 268 R C 2.266 178.457 176.300 -0.181 0.000 1.137 268 R CA 2.230 58.199 56.100 -0.218 0.000 0.947 268 R CB -1.054 29.040 30.300 -0.343 0.000 0.865 268 R HN 0.295 nan 8.270 nan 0.000 0.437 269 H N -1.688 117.350 119.070 -0.054 0.000 2.426 269 H HA -0.085 4.474 4.556 0.005 0.000 0.298 269 H C 2.002 177.271 175.328 -0.100 0.000 1.107 269 H CA 1.107 57.144 56.048 -0.018 0.000 1.298 269 H CB -0.322 29.387 29.762 -0.088 0.000 1.377 269 H HN 0.523 nan 8.280 nan 0.000 0.519 270 G N 0.687 109.363 108.800 -0.207 0.000 2.408 270 G HA2 -0.244 3.719 3.960 0.005 0.000 0.217 270 G HA3 -0.244 3.719 3.960 0.005 0.000 0.217 270 G C 1.465 176.435 174.900 0.117 0.000 1.150 270 G CA 0.786 45.701 45.100 -0.309 0.000 0.776 270 G HN 0.304 nan 8.290 nan 0.000 0.542 271 K N -0.628 119.877 120.400 0.175 0.000 2.062 271 K HA 0.034 4.357 4.320 0.005 0.000 0.205 271 K C 2.132 178.905 176.600 0.289 0.000 1.051 271 K CA 0.589 57.040 56.287 0.274 0.000 0.941 271 K CB -0.477 32.150 32.500 0.212 0.000 0.719 271 K HN 0.220 nan 8.250 nan 0.000 0.440 272 Y N 1.957 122.294 120.300 0.063 0.000 2.014 272 Y HA -0.255 4.298 4.550 0.005 0.000 0.272 272 Y C 1.752 177.698 175.900 0.077 0.000 1.164 272 Y CA 1.327 59.463 58.100 0.060 0.000 1.114 272 Y CB -0.833 37.657 38.460 0.051 0.000 0.961 272 Y HN -0.050 nan 8.280 nan 0.000 0.489 273 L N -0.650 120.642 121.223 0.116 0.000 2.034 273 L HA -0.380 3.963 4.340 0.005 0.000 0.217 273 L C 2.554 179.495 176.870 0.118 0.000 1.077 273 L CA 2.101 56.951 54.840 0.017 0.000 0.769 273 L CB -0.857 41.204 42.059 0.004 0.000 0.890 273 L HN 0.339 nan 8.230 nan 0.000 0.435 274 H N -0.282 118.858 119.070 0.115 0.000 2.353 274 H HA -0.165 4.394 4.556 0.005 0.000 0.300 274 H C 2.232 177.619 175.328 0.099 0.000 1.090 274 H CA 1.676 57.796 56.048 0.120 0.000 1.327 274 H CB 0.179 30.032 29.762 0.151 0.000 1.383 274 H HN 0.175 nan 8.280 nan 0.000 0.508 275 E N 0.315 120.601 120.200 0.142 0.000 2.110 275 E HA -0.108 4.246 4.350 0.005 0.000 0.193 275 E C 2.463 179.091 176.600 0.048 0.000 0.988 275 E CA 0.788 57.240 56.400 0.086 0.000 0.804 275 E CB -0.228 29.575 29.700 0.172 0.000 0.745 275 E HN 0.537 nan 8.360 nan 0.000 0.458 276 L N -0.693 120.564 121.223 0.057 0.000 2.291 276 L HA -0.012 4.332 4.340 0.005 0.000 0.214 276 L C 1.508 178.361 176.870 -0.030 0.000 1.120 276 L CA 0.764 55.603 54.840 -0.001 0.000 0.799 276 L CB -0.293 41.709 42.059 -0.094 0.000 0.925 276 L HN 0.275 nan 8.230 nan 0.000 0.446 277 G N 0.571 109.339 108.800 -0.052 0.000 2.132 277 G HA2 -0.266 3.697 3.960 0.005 0.000 0.234 277 G HA3 -0.266 3.697 3.960 0.005 0.000 0.234 277 G C 0.170 175.047 174.900 -0.039 0.000 0.989 277 G CA -0.294 44.760 45.100 -0.076 0.000 0.676 277 G HN 0.263 nan 8.290 nan 0.000 0.522 278 I N 1.188 121.753 120.570 -0.008 0.000 2.471 278 I HA 0.248 4.421 4.170 0.005 0.000 0.286 278 I C 1.035 177.186 176.117 0.058 0.000 1.079 278 I CA -0.671 60.640 61.300 0.017 0.000 1.398 278 I CB 1.422 39.439 38.000 0.028 0.000 1.403 278 I HN -0.108 nan 8.210 nan 0.000 0.530 279 V N 7.862 127.778 119.914 0.003 0.000 2.421 279 V HA -0.061 4.062 4.120 0.005 0.000 0.271 279 V C -0.368 175.817 176.094 0.151 0.000 1.031 279 V CA -0.029 62.270 62.300 -0.002 0.000 1.032 279 V CB -0.292 31.396 31.823 -0.224 0.000 1.009 279 V HN 0.445 nan 8.190 nan 0.000 0.477 280 Y N 5.172 125.544 120.300 0.119 0.000 2.334 280 Y HA 0.663 5.216 4.550 0.005 0.000 0.336 280 Y C 0.237 176.230 175.900 0.156 0.000 0.960 280 Y CA -1.114 57.061 58.100 0.126 0.000 1.164 280 Y CB 1.153 39.687 38.460 0.123 0.000 1.155 280 Y HN 0.639 nan 8.280 nan 0.000 0.478 281 A N 9.116 131.722 122.820 -0.357 0.000 2.316 281 A HA 0.494 4.817 4.320 0.005 0.000 0.311 281 A C -2.660 174.376 177.584 -0.913 0.000 1.339 281 A CA -1.855 49.901 52.037 -0.468 0.000 0.960 281 A CB -0.566 18.279 19.000 -0.259 0.000 1.152 281 A HN 0.628 nan 8.150 nan 0.000 0.547 282 P HA -0.052 nan 4.420 nan 0.000 0.260 282 P C 0.196 177.226 177.300 -0.450 0.000 1.172 282 P CA 0.345 62.997 63.100 -0.747 0.000 0.760 282 P CB 0.622 32.090 31.700 -0.388 0.000 0.773 283 D N 3.962 124.239 120.400 -0.204 0.000 2.126 283 D HA -0.302 4.341 4.640 0.005 0.000 0.190 283 D C 1.648 177.950 176.300 0.002 0.000 1.001 283 D CA 2.028 56.007 54.000 -0.034 0.000 0.841 283 D CB -1.681 39.196 40.800 0.128 0.000 0.949 283 D HN 0.587 nan 8.370 nan 0.000 0.446 284 Y N 0.090 120.383 120.300 -0.012 0.000 2.421 284 Y HA 0.070 4.623 4.550 0.005 0.000 0.292 284 Y C 1.980 177.871 175.900 -0.015 0.000 1.136 284 Y CA 0.602 58.702 58.100 0.001 0.000 1.255 284 Y CB -0.472 38.004 38.460 0.027 0.000 0.991 284 Y HN -0.036 nan 8.280 nan 0.000 0.552 285 V N 0.776 120.487 119.914 -0.339 0.000 2.374 285 V HA -0.151 3.972 4.120 0.005 0.000 0.241 285 V C 2.367 178.360 176.094 -0.168 0.000 1.034 285 V CA 1.473 63.600 62.300 -0.288 0.000 1.037 285 V CB -0.405 31.149 31.823 -0.448 0.000 0.682 285 V HN 0.514 nan 8.190 nan 0.000 0.463 286 I N 2.197 122.647 120.570 -0.201 0.000 2.493 286 I HA -0.209 3.964 4.170 0.005 0.000 0.254 286 I C 1.833 177.903 176.117 -0.078 0.000 1.160 286 I CA 1.650 62.858 61.300 -0.154 0.000 1.445 286 I CB -0.058 37.829 38.000 -0.189 0.000 1.086 286 I HN 0.602 nan 8.210 nan 0.000 0.433 287 N N 1.025 119.702 118.700 -0.039 0.000 2.268 287 N HA 0.104 4.847 4.740 0.005 0.000 0.204 287 N C 1.122 176.650 175.510 0.031 0.000 1.124 287 N CA 0.628 53.678 53.050 0.001 0.000 0.838 287 N CB -0.155 38.341 38.487 0.015 0.000 0.994 287 N HN 0.205 nan 8.380 nan 0.000 0.489 288 A N 0.114 122.952 122.820 0.030 0.000 2.216 288 A HA 0.197 4.520 4.320 0.005 0.000 0.214 288 A C 2.133 179.757 177.584 0.068 0.000 1.160 288 A CA 0.784 52.856 52.037 0.058 0.000 0.725 288 A CB -1.192 17.845 19.000 0.062 0.000 0.784 288 A HN 0.400 nan 8.150 nan 0.000 0.472 289 G N 0.070 108.909 108.800 0.066 0.000 2.507 289 G HA2 -0.121 3.842 3.960 0.005 0.000 0.221 289 G HA3 -0.121 3.842 3.960 0.005 0.000 0.221 289 G C 1.423 176.392 174.900 0.115 0.000 1.119 289 G CA 1.235 46.392 45.100 0.096 0.000 0.751 289 G HN 0.646 nan 8.290 nan 0.000 0.574 290 G N 0.050 108.910 108.800 0.101 0.000 2.402 290 G HA2 -0.069 3.895 3.960 0.005 0.000 0.216 290 G HA3 -0.069 3.895 3.960 0.005 0.000 0.216 290 G C 1.730 176.700 174.900 0.117 0.000 1.162 290 G CA 1.084 46.250 45.100 0.110 0.000 0.777 290 G HN 0.330 nan 8.290 nan 0.000 0.539 291 V N 1.113 121.085 119.914 0.096 0.000 2.379 291 V HA -0.058 4.065 4.120 0.005 0.000 0.245 291 V C 2.767 178.923 176.094 0.105 0.000 1.044 291 V CA 1.160 63.511 62.300 0.085 0.000 1.036 291 V CB -0.317 31.550 31.823 0.074 0.000 0.664 291 V HN 0.368 nan 8.190 nan 0.000 0.453 292 I N 0.568 121.206 120.570 0.112 0.000 2.264 292 I HA -0.295 3.878 4.170 0.005 0.000 0.248 292 I C 2.479 178.699 176.117 0.172 0.000 1.111 292 I CA 1.872 63.246 61.300 0.124 0.000 1.382 292 I CB -0.535 37.528 38.000 0.105 0.000 1.060 292 I HN 0.447 nan 8.210 nan 0.000 0.418 293 N N 0.944 119.767 118.700 0.205 0.000 2.142 293 N HA -0.152 4.591 4.740 0.005 0.000 0.186 293 N C 1.991 177.737 175.510 0.394 0.000 1.023 293 N CA 1.951 55.196 53.050 0.325 0.000 0.852 293 N CB 0.221 38.894 38.487 0.311 0.000 0.998 293 N HN 0.305 nan 8.380 nan 0.000 0.424 294 V N -1.088 118.964 119.914 0.231 0.000 2.548 294 V HA 0.091 4.214 4.120 0.005 0.000 0.249 294 V C 2.452 178.581 176.094 0.058 0.000 1.055 294 V CA 1.485 63.814 62.300 0.047 0.000 1.065 294 V CB -1.174 30.588 31.823 -0.103 0.000 0.681 294 V HN 0.245 nan 8.190 nan 0.000 0.462 295 A N 0.759 123.648 122.820 0.115 0.000 2.019 295 A HA -0.253 4.071 4.320 0.005 0.000 0.219 295 A C 1.938 179.666 177.584 0.241 0.000 1.164 295 A CA 1.988 54.100 52.037 0.125 0.000 0.644 295 A CB -0.901 18.178 19.000 0.132 0.000 0.805 295 A HN 0.645 nan 8.150 nan 0.000 0.449 296 D N -0.642 119.948 120.400 0.317 0.000 2.219 296 D HA -0.178 4.465 4.640 0.005 0.000 0.205 296 D C 1.862 178.410 176.300 0.413 0.000 0.970 296 D CA 1.265 55.498 54.000 0.388 0.000 0.851 296 D CB -0.089 40.836 40.800 0.209 0.000 0.943 296 D HN 0.645 nan 8.370 nan 0.000 0.488 297 E N -0.119 120.318 120.200 0.395 0.000 2.130 297 E HA -0.204 4.150 4.350 0.005 0.000 0.196 297 E C 2.007 178.687 176.600 0.133 0.000 0.998 297 E CA 0.786 57.363 56.400 0.294 0.000 0.806 297 E CB -0.136 29.589 29.700 0.043 0.000 0.738 297 E HN 0.398 nan 8.360 nan 0.000 0.459 298 L N -0.155 121.093 121.223 0.041 0.000 2.261 298 L HA -0.188 4.155 4.340 0.005 0.000 0.216 298 L C 1.478 178.233 176.870 -0.191 0.000 1.114 298 L CA 0.969 55.737 54.840 -0.121 0.000 0.777 298 L CB -0.268 41.642 42.059 -0.248 0.000 0.910 298 L HN 0.273 nan 8.230 nan 0.000 0.440 299 Y N -0.305 120.022 120.300 0.044 0.000 2.457 299 Y HA 0.341 4.895 4.550 0.006 0.000 0.263 299 Y C 1.274 177.193 175.900 0.031 0.000 1.164 299 Y CA 0.118 58.235 58.100 0.028 0.000 1.274 299 Y CB 0.336 38.803 38.460 0.011 0.000 1.097 299 Y HN 0.126 nan 8.280 nan 0.000 0.523 300 G N 0.440 109.349 108.800 0.182 0.000 3.081 300 G HA2 -0.282 3.681 3.960 0.005 0.000 0.603 300 G HA3 -0.282 3.681 3.960 0.005 0.000 0.603 300 G C -0.738 174.262 174.900 0.167 0.000 1.106 300 G CA -1.072 44.119 45.100 0.152 0.000 1.001 300 G HN 0.192 nan 8.290 nan 0.000 0.445 301 Y N 2.539 122.910 120.300 0.118 0.000 2.916 301 Y HA 0.158 4.710 4.550 0.004 0.000 0.344 301 Y C 0.757 176.710 175.900 0.087 0.000 1.282 301 Y CA 1.116 59.297 58.100 0.135 0.000 1.604 301 Y CB 0.475 39.053 38.460 0.198 0.000 1.207 301 Y HN 0.581 nan 8.280 nan 0.000 0.561 302 N N 5.743 124.001 118.700 -0.737 0.000 2.577 302 N HA 0.101 4.844 4.740 0.005 0.000 0.275 302 N C 0.761 175.839 175.510 -0.720 0.000 1.091 302 N CA -0.481 52.241 53.050 -0.546 0.000 0.843 302 N CB 0.696 39.033 38.487 -0.249 0.000 1.295 302 N HN 0.731 nan 8.380 nan 0.000 0.530 303 R N 2.115 122.227 120.500 -0.647 0.000 2.133 303 R HA -0.128 4.215 4.340 0.005 0.000 0.245 303 R C 1.212 177.391 176.300 -0.201 0.000 1.137 303 R CA 2.707 58.626 56.100 -0.302 0.000 0.947 303 R CB -1.050 29.225 30.300 -0.042 0.000 0.865 303 R HN 0.542 nan 8.270 nan 0.000 0.437 304 T N 0.337 114.785 114.554 -0.176 0.000 2.788 304 T HA -0.112 4.241 4.350 0.005 0.000 0.268 304 T C 1.863 176.479 174.700 -0.140 0.000 1.044 304 T CA 1.509 63.526 62.100 -0.138 0.000 1.139 304 T CB -0.281 68.521 68.868 -0.110 0.000 0.867 304 T HN 0.333 nan 8.240 nan 0.000 0.454 305 R N 0.832 121.227 120.500 -0.174 0.000 2.073 305 R HA 0.065 4.408 4.340 0.005 0.000 0.229 305 R C 2.706 178.927 176.300 -0.131 0.000 1.120 305 R CA 1.117 57.123 56.100 -0.157 0.000 0.967 305 R CB -0.437 29.753 30.300 -0.184 0.000 0.862 305 R HN 0.378 nan 8.270 nan 0.000 0.436 306 A N 1.410 124.139 122.820 -0.151 0.000 1.865 306 A HA -0.212 4.111 4.320 0.005 0.000 0.217 306 A C 2.211 179.797 177.584 0.004 0.000 1.191 306 A CA 1.673 53.681 52.037 -0.048 0.000 0.623 306 A CB -0.491 18.513 19.000 0.006 0.000 0.826 306 A HN 0.272 nan 8.150 nan 0.000 0.444 307 M N -0.309 119.275 119.600 -0.028 0.000 2.106 307 M HA -0.193 4.290 4.480 0.005 0.000 0.259 307 M C 2.191 178.518 176.300 0.045 0.000 1.068 307 M CA 2.123 57.413 55.300 -0.018 0.000 1.100 307 M CB -1.033 31.451 32.600 -0.192 0.000 1.351 307 M HN 0.583 nan 8.290 nan 0.000 0.404 308 K N 0.416 120.809 120.400 -0.012 0.000 2.148 308 K HA -0.139 4.184 4.320 0.005 0.000 0.204 308 K C 2.046 178.660 176.600 0.024 0.000 1.050 308 K CA 1.053 57.344 56.287 0.006 0.000 0.942 308 K CB 0.019 32.495 32.500 -0.041 0.000 0.724 308 K HN 0.299 nan 8.250 nan 0.000 0.446 309 R N 0.247 120.753 120.500 0.009 0.000 2.070 309 R HA -0.087 4.256 4.340 0.005 0.000 0.233 309 R C 2.328 178.659 176.300 0.051 0.000 1.137 309 R CA 1.440 57.547 56.100 0.012 0.000 0.945 309 R CB -0.446 29.857 30.300 0.005 0.000 0.845 309 R HN 0.026 nan 8.270 nan 0.000 0.430 310 V N 1.787 121.759 119.914 0.097 0.000 2.453 310 V HA -0.270 3.854 4.120 0.005 0.000 0.252 310 V C 1.998 178.158 176.094 0.109 0.000 1.068 310 V CA 1.788 64.165 62.300 0.129 0.000 1.070 310 V CB -0.527 31.429 31.823 0.222 0.000 0.664 310 V HN 0.385 nan 8.190 nan 0.000 0.461 311 D N 0.454 120.946 120.400 0.153 0.000 2.265 311 D HA -0.138 4.505 4.640 0.005 0.000 0.208 311 D C 2.088 178.405 176.300 0.028 0.000 0.977 311 D CA 1.375 55.438 54.000 0.105 0.000 0.871 311 D CB -0.008 40.873 40.800 0.135 0.000 0.925 311 D HN 0.518 nan 8.370 nan 0.000 0.485 312 G N 0.601 109.417 108.800 0.026 0.000 2.559 312 G HA2 -0.137 3.827 3.960 0.005 0.000 0.216 312 G HA3 -0.137 3.827 3.960 0.005 0.000 0.216 312 G C 1.799 176.705 174.900 0.010 0.000 1.126 312 G CA -0.097 45.013 45.100 0.016 0.000 0.778 312 G HN 0.313 nan 8.290 nan 0.000 0.543 313 I N -0.537 120.027 120.570 -0.010 0.000 2.264 313 I HA -0.252 3.921 4.170 0.005 0.000 0.248 313 I C 2.374 178.449 176.117 -0.069 0.000 1.111 313 I CA 1.134 62.399 61.300 -0.058 0.000 1.382 313 I CB -0.300 37.651 38.000 -0.082 0.000 1.060 313 I HN 0.241 nan 8.210 nan 0.000 0.418 314 Y N 2.195 122.397 120.300 -0.163 0.000 2.081 314 Y HA -0.355 4.198 4.550 0.005 0.000 0.280 314 Y C 2.317 178.134 175.900 -0.139 0.000 1.163 314 Y CA 1.972 59.975 58.100 -0.162 0.000 1.135 314 Y CB -0.428 37.939 38.460 -0.154 0.000 0.970 314 Y HN 0.243 nan 8.280 nan 0.000 0.498 315 D N -1.040 119.482 120.400 0.202 0.000 2.144 315 D HA -0.158 4.485 4.640 0.005 0.000 0.199 315 D C 2.264 178.537 176.300 -0.045 0.000 0.984 315 D CA 1.572 55.634 54.000 0.104 0.000 0.834 315 D CB -0.115 40.732 40.800 0.079 0.000 0.955 315 D HN 0.343 nan 8.370 nan 0.000 0.465 316 S N 0.542 116.189 115.700 -0.088 0.000 2.355 316 S HA -0.082 4.391 4.470 0.005 0.000 0.222 316 S C 2.091 176.527 174.600 -0.273 0.000 1.031 316 S CA 0.333 58.444 58.200 -0.148 0.000 0.993 316 S CB 0.074 63.194 63.200 -0.133 0.000 0.859 316 S HN 0.198 nan 8.310 nan 0.000 0.453 317 I N 1.668 122.022 120.570 -0.361 0.000 2.179 317 I HA -0.148 4.026 4.170 0.005 0.000 0.242 317 I C 2.546 178.161 176.117 -0.836 0.000 1.088 317 I CA 1.365 62.293 61.300 -0.620 0.000 1.357 317 I CB -1.235 36.414 38.000 -0.586 0.000 1.051 317 I HN 0.429 nan 8.210 nan 0.000 0.409 318 E N 1.131 121.027 120.200 -0.508 0.000 2.070 318 E HA -0.295 4.058 4.350 0.005 0.000 0.197 318 E C 2.223 178.712 176.600 -0.185 0.000 1.004 318 E CA 1.676 57.912 56.400 -0.272 0.000 0.805 318 E CB 0.006 29.629 29.700 -0.127 0.000 0.744 318 E HN 0.287 nan 8.360 nan 0.000 0.451 319 K N 0.013 120.306 120.400 -0.178 0.000 2.211 319 K HA -0.092 4.231 4.320 0.005 0.000 0.203 319 K C 2.026 178.542 176.600 -0.140 0.000 1.050 319 K CA 0.827 57.048 56.287 -0.110 0.000 0.945 319 K CB -0.012 32.436 32.500 -0.086 0.000 0.732 319 K HN 0.176 nan 8.250 nan 0.000 0.451 320 I N 0.189 120.587 120.570 -0.287 0.000 2.315 320 I HA -0.250 3.923 4.170 0.005 0.000 0.248 320 I C 1.474 177.501 176.117 -0.149 0.000 1.117 320 I CA 0.861 61.992 61.300 -0.282 0.000 1.404 320 I CB -0.089 37.657 38.000 -0.424 0.000 1.071 320 I HN 0.088 nan 8.210 nan 0.000 0.419 321 F N 0.822 120.728 119.950 -0.072 0.000 2.134 321 F HA -0.175 4.355 4.527 0.006 0.000 0.299 321 F C 2.593 178.376 175.800 -0.028 0.000 1.097 321 F CA 0.989 58.959 58.000 -0.049 0.000 1.264 321 F CB -1.432 37.527 39.000 -0.068 0.000 1.001 321 F HN 0.022 nan 8.300 nan 0.000 0.479 322 A N 0.256 123.164 122.820 0.147 0.000 1.933 322 A HA -0.125 4.198 4.320 0.005 0.000 0.218 322 A C 2.292 179.907 177.584 0.051 0.000 1.175 322 A CA 1.488 53.574 52.037 0.082 0.000 0.628 322 A CB -1.074 17.955 19.000 0.048 0.000 0.814 322 A HN 0.378 nan 8.150 nan 0.000 0.444 323 I N -0.924 119.661 120.570 0.026 0.000 2.394 323 I HA -0.165 4.008 4.170 0.005 0.000 0.251 323 I C 2.711 178.837 176.117 0.015 0.000 1.136 323 I CA 1.158 62.464 61.300 0.009 0.000 1.425 323 I CB -0.252 37.738 38.000 -0.016 0.000 1.079 323 I HN 0.358 nan 8.210 nan 0.000 0.425 324 S N 1.164 116.888 115.700 0.040 0.000 2.359 324 S HA -0.206 4.267 4.470 0.005 0.000 0.224 324 S C 2.001 176.638 174.600 0.061 0.000 1.035 324 S CA 1.662 59.890 58.200 0.047 0.000 1.018 324 S CB -0.022 63.254 63.200 0.126 0.000 0.876 324 S HN 0.408 nan 8.310 nan 0.000 0.448 325 K N 0.612 121.058 120.400 0.076 0.000 2.076 325 K HA 0.059 4.382 4.320 0.005 0.000 0.204 325 K C 2.450 179.077 176.600 0.045 0.000 1.051 325 K CA 0.712 57.039 56.287 0.067 0.000 0.949 325 K CB -0.295 32.242 32.500 0.060 0.000 0.726 325 K HN 0.189 nan 8.250 nan 0.000 0.443 326 R N 1.128 121.649 120.500 0.035 0.000 2.170 326 R HA -0.177 4.166 4.340 0.005 0.000 0.242 326 R C 0.182 176.492 176.300 0.017 0.000 1.145 326 R CA 1.781 57.895 56.100 0.023 0.000 0.984 326 R CB 0.081 30.392 30.300 0.018 0.000 0.869 326 R HN 0.192 nan 8.270 nan 0.000 0.455 327 D N -2.046 118.362 120.400 0.014 0.000 2.527 327 D HA 0.154 4.797 4.640 0.005 0.000 0.224 327 D C 0.238 176.542 176.300 0.007 0.000 1.217 327 D CA 0.665 54.668 54.000 0.005 0.000 0.819 327 D CB 1.056 41.850 40.800 -0.010 0.000 1.061 327 D HN 0.316 nan 8.370 nan 0.000 0.515 328 G N 1.659 110.475 108.800 0.027 0.000 2.366 328 G HA2 -0.190 3.773 3.960 0.005 0.000 0.299 328 G HA3 -0.190 3.773 3.960 0.005 0.000 0.299 328 G C 0.441 175.342 174.900 0.002 0.000 1.020 328 G CA 0.825 45.958 45.100 0.056 0.000 1.026 328 G HN 0.410 nan 8.290 nan 0.000 0.512 329 V N -3.358 116.507 119.914 -0.082 0.000 2.919 329 V HA 0.935 5.059 4.120 0.005 0.000 0.316 329 V C -2.051 173.771 176.094 -0.453 0.000 1.077 329 V CA -3.068 59.104 62.300 -0.212 0.000 0.977 329 V CB 2.158 33.878 31.823 -0.171 0.000 1.039 329 V HN 0.071 nan 8.190 nan 0.000 0.441 330 P HA 0.244 nan 4.420 nan 0.000 0.271 330 P C 0.937 178.128 177.300 -0.181 0.000 1.218 330 P CA 0.145 62.933 63.100 -0.519 0.000 0.780 330 P CB 1.066 32.702 31.700 -0.106 0.000 0.901 331 S N 2.170 117.906 115.700 0.061 0.000 2.393 331 S HA -0.271 4.203 4.470 0.005 0.000 0.235 331 S C 1.724 176.401 174.600 0.130 0.000 1.061 331 S CA 2.366 60.659 58.200 0.154 0.000 1.129 331 S CB -1.455 61.939 63.200 0.323 0.000 1.011 331 S HN 0.716 nan 8.310 nan 0.000 0.436 332 Y N 1.206 121.611 120.300 0.176 0.000 2.193 332 Y HA -0.121 4.432 4.550 0.005 0.000 0.285 332 Y C 1.993 177.950 175.900 0.094 0.000 1.166 332 Y CA 1.111 59.316 58.100 0.176 0.000 1.181 332 Y CB -1.060 37.553 38.460 0.255 0.000 0.976 332 Y HN 0.090 nan 8.280 nan 0.000 0.520 333 V N 1.293 120.834 119.914 -0.622 0.000 2.379 333 V HA -0.229 3.894 4.120 0.005 0.000 0.245 333 V C 2.907 178.888 176.094 -0.187 0.000 1.044 333 V CA 1.743 63.737 62.300 -0.511 0.000 1.036 333 V CB -1.472 29.988 31.823 -0.605 0.000 0.664 333 V HN 0.642 nan 8.190 nan 0.000 0.453 334 A N 0.082 122.816 122.820 -0.144 0.000 2.024 334 A HA -0.134 4.190 4.320 0.005 0.000 0.220 334 A C 2.413 179.969 177.584 -0.047 0.000 1.164 334 A CA 2.011 54.002 52.037 -0.077 0.000 0.643 334 A CB -0.678 18.283 19.000 -0.064 0.000 0.806 334 A HN 0.569 nan 8.150 nan 0.000 0.451 335 A N 0.360 123.150 122.820 -0.051 0.000 1.865 335 A HA -0.222 4.101 4.320 0.005 0.000 0.217 335 A C 1.768 179.426 177.584 0.123 0.000 1.191 335 A CA 2.069 54.068 52.037 -0.065 0.000 0.623 335 A CB -0.767 18.095 19.000 -0.230 0.000 0.826 335 A HN 0.453 nan 8.150 nan 0.000 0.444 336 D N -0.684 119.835 120.400 0.199 0.000 2.123 336 D HA -0.143 4.501 4.640 0.005 0.000 0.196 336 D C 2.244 178.693 176.300 0.247 0.000 0.992 336 D CA 1.195 55.372 54.000 0.296 0.000 0.833 336 D CB -0.259 40.608 40.800 0.110 0.000 0.954 336 D HN 0.360 nan 8.370 nan 0.000 0.455 337 R N -0.189 120.377 120.500 0.111 0.000 2.073 337 R HA -0.080 4.263 4.340 0.005 0.000 0.234 337 R C 2.353 178.689 176.300 0.060 0.000 1.134 337 R CA 0.713 56.857 56.100 0.073 0.000 0.952 337 R CB -0.498 29.814 30.300 0.020 0.000 0.850 337 R HN 0.297 nan 8.270 nan 0.000 0.433 338 M N 0.434 120.057 119.600 0.040 0.000 2.082 338 M HA -0.204 4.279 4.480 0.005 0.000 0.258 338 M C 2.331 178.652 176.300 0.034 0.000 1.069 338 M CA 2.017 57.327 55.300 0.016 0.000 1.102 338 M CB -0.396 32.195 32.600 -0.016 0.000 1.336 338 M HN 0.207 nan 8.290 nan 0.000 0.404 339 A N 0.023 122.894 122.820 0.085 0.000 1.892 339 A HA -0.242 4.081 4.320 0.005 0.000 0.218 339 A C 1.819 179.390 177.584 -0.021 0.000 1.188 339 A CA 2.202 54.274 52.037 0.058 0.000 0.631 339 A CB -0.898 18.198 19.000 0.161 0.000 0.822 339 A HN 0.663 nan 8.150 nan 0.000 0.447 340 E N -0.585 119.627 120.200 0.020 0.000 2.077 340 E HA -0.187 4.167 4.350 0.005 0.000 0.193 340 E C 2.050 178.644 176.600 -0.009 0.000 0.989 340 E CA 1.333 57.727 56.400 -0.010 0.000 0.800 340 E CB -0.151 29.596 29.700 0.079 0.000 0.746 340 E HN 0.744 nan 8.360 nan 0.000 0.452 341 E N 0.329 120.534 120.200 0.008 0.000 2.150 341 E HA -0.180 4.173 4.350 0.005 0.000 0.193 341 E C 2.117 178.711 176.600 -0.010 0.000 0.985 341 E CA 0.542 56.943 56.400 0.001 0.000 0.814 341 E CB -0.002 29.701 29.700 0.005 0.000 0.752 341 E HN 0.086 nan 8.360 nan 0.000 0.466 342 R N 1.035 121.527 120.500 -0.014 0.000 2.066 342 R HA -0.127 4.216 4.340 0.005 0.000 0.232 342 R C 2.243 178.526 176.300 -0.028 0.000 1.131 342 R CA 1.168 57.257 56.100 -0.019 0.000 0.955 342 R CB -0.204 30.086 30.300 -0.016 0.000 0.851 342 R HN 0.120 nan 8.270 nan 0.000 0.432 343 I N 0.902 121.445 120.570 -0.046 0.000 2.163 343 I HA -0.284 3.889 4.170 0.005 0.000 0.243 343 I C 2.568 178.662 176.117 -0.039 0.000 1.085 343 I CA 1.519 62.785 61.300 -0.056 0.000 1.347 343 I CB -0.422 37.523 38.000 -0.092 0.000 1.044 343 I HN 0.345 nan 8.210 nan 0.000 0.408 344 A N 0.562 123.364 122.820 -0.030 0.000 1.897 344 A HA -0.170 4.153 4.320 0.005 0.000 0.215 344 A C 2.315 179.891 177.584 -0.013 0.000 1.181 344 A CA 1.416 53.442 52.037 -0.019 0.000 0.620 344 A CB -0.322 18.672 19.000 -0.011 0.000 0.821 344 A HN 0.302 nan 8.150 nan 0.000 0.443 345 K N -0.508 119.885 120.400 -0.012 0.000 2.031 345 K HA -0.000 4.323 4.320 0.005 0.000 0.205 345 K C 1.865 178.460 176.600 -0.009 0.000 1.049 345 K CA 1.199 57.481 56.287 -0.008 0.000 0.939 345 K CB -0.310 32.186 32.500 -0.006 0.000 0.717 345 K HN 0.241 nan 8.250 nan 0.000 0.438 346 V N 1.619 121.526 119.914 -0.012 0.000 2.332 346 V HA -0.297 3.826 4.120 0.005 0.000 0.248 346 V C 2.342 178.429 176.094 -0.011 0.000 1.055 346 V CA 2.133 64.427 62.300 -0.011 0.000 1.038 346 V CB -0.715 31.100 31.823 -0.013 0.000 0.651 346 V HN 0.381 nan 8.190 nan 0.000 0.450 347 A N -0.344 122.467 122.820 -0.015 0.000 1.908 347 A HA -0.285 4.038 4.320 0.005 0.000 0.218 347 A C 2.278 179.858 177.584 -0.007 0.000 1.181 347 A CA 2.223 54.252 52.037 -0.014 0.000 0.627 347 A CB -0.486 18.502 19.000 -0.019 0.000 0.818 347 A HN 0.558 nan 8.150 nan 0.000 0.445 348 K N -0.481 119.916 120.400 -0.005 0.000 2.097 348 K HA -0.030 4.294 4.320 0.005 0.000 0.206 348 K C 1.820 178.421 176.600 0.002 0.000 1.049 348 K CA 1.169 57.456 56.287 -0.000 0.000 0.933 348 K CB -0.255 32.245 32.500 0.000 0.000 0.717 348 K HN 0.430 nan 8.250 nan 0.000 0.442 349 A N 0.835 123.655 122.820 -0.000 0.000 2.259 349 A HA 0.039 4.363 4.320 0.005 0.000 0.208 349 A C 1.026 178.611 177.584 0.000 0.000 1.201 349 A CA 0.284 52.321 52.037 0.001 0.000 0.824 349 A CB -0.016 18.984 19.000 -0.000 0.000 0.838 349 A HN 0.158 nan 8.150 nan 0.000 0.485 350 R N -0.433 120.066 120.500 -0.001 0.000 2.629 350 R HA 0.077 4.420 4.340 0.005 0.000 0.408 350 R C 0.972 177.273 176.300 0.002 0.000 1.057 350 R CA 0.694 56.792 56.100 -0.004 0.000 1.119 350 R CB 0.366 30.660 30.300 -0.009 0.000 1.403 350 R HN 0.492 nan 8.270 nan 0.000 0.576 351 S N 0.259 115.966 115.700 0.012 0.000 2.593 351 S HA -0.038 4.435 4.470 0.005 0.000 0.217 351 S C 0.821 175.449 174.600 0.046 0.000 0.966 351 S CA -0.373 57.842 58.200 0.025 0.000 0.914 351 S CB 0.032 63.246 63.200 0.023 0.000 0.776 351 S HN 0.205 nan 8.310 nan 0.000 0.523 352 Q N 1.231 121.054 119.800 0.039 0.000 2.314 352 Q HA 0.306 4.649 4.340 0.005 0.000 0.258 352 Q C -0.527 175.524 176.000 0.085 0.000 0.954 352 Q CA -0.800 55.043 55.803 0.066 0.000 0.890 352 Q CB 0.439 29.202 28.738 0.043 0.000 1.210 352 Q HN 0.347 nan 8.270 nan 0.000 0.410 353 F N 3.176 123.126 119.950 -0.000 0.000 2.529 353 F HA 0.307 4.837 4.527 0.005 0.000 0.365 353 F C -1.019 174.782 175.800 0.001 0.000 1.102 353 F CA -0.096 57.904 58.000 0.000 0.000 1.271 353 F CB 0.418 39.418 39.000 0.000 0.000 1.120 353 F HN 0.536 nan 8.300 nan 0.000 0.579 354 L N 6.479 127.114 121.223 -0.979 0.000 2.436 354 L HA 0.220 4.563 4.340 0.005 0.000 0.268 354 L C 0.639 176.842 176.870 -1.113 0.000 0.974 354 L CA -0.648 53.724 54.840 -0.781 0.000 0.826 354 L CB 2.245 44.095 42.059 -0.349 0.000 1.291 354 L HN 0.753 nan 8.230 nan 0.000 0.406 355 Q N 1.118 120.495 119.800 -0.706 0.000 2.311 355 Q HA -0.068 4.275 4.340 0.005 0.000 0.203 355 Q C -0.386 175.485 176.000 -0.215 0.000 0.954 355 Q CA 1.129 56.698 55.803 -0.390 0.000 0.885 355 Q CB 0.266 28.995 28.738 -0.016 0.000 0.963 355 Q HN 0.685 nan 8.270 nan 0.000 0.471 356 D N 0.255 120.540 120.400 -0.193 0.000 2.656 356 D HA 0.108 4.752 4.640 0.005 0.000 0.303 356 D C -0.934 175.301 176.300 -0.109 0.000 1.199 356 D CA -0.439 53.494 54.000 -0.112 0.000 0.797 356 D CB -0.019 40.743 40.800 -0.064 0.000 1.170 356 D HN 0.226 nan 8.370 nan 0.000 0.509 357 Q N 0.922 120.642 119.800 -0.134 0.000 2.386 357 Q HA 0.043 4.386 4.340 0.005 0.000 0.282 357 Q C 0.018 175.980 176.000 -0.063 0.000 1.050 357 Q CA 0.051 55.791 55.803 -0.105 0.000 0.918 357 Q CB 1.314 29.987 28.738 -0.107 0.000 1.266 357 Q HN 0.395 nan 8.270 nan 0.000 0.423 358 R N 2.014 122.487 120.500 -0.045 0.000 2.540 358 R HA 0.348 4.691 4.340 0.005 0.000 0.287 358 R C -1.148 175.140 176.300 -0.020 0.000 0.980 358 R CA -0.419 55.666 56.100 -0.026 0.000 0.966 358 R CB 0.758 31.051 30.300 -0.013 0.000 1.106 358 R HN 0.844 nan 8.270 nan 0.000 0.480 359 N N 2.191 120.879 118.700 -0.021 0.000 2.647 359 N HA 0.102 4.845 4.740 0.005 0.000 0.266 359 N C 0.163 175.642 175.510 -0.051 0.000 1.373 359 N CA -0.851 52.182 53.050 -0.029 0.000 0.807 359 N CB 0.624 39.088 38.487 -0.038 0.000 1.513 359 N HN 0.652 nan 8.380 nan 0.000 0.505 360 I N 0.407 120.928 120.570 -0.081 0.000 2.800 360 I HA -0.145 4.028 4.170 0.005 0.000 0.266 360 I C 1.144 177.136 176.117 -0.208 0.000 1.249 360 I CA 0.846 62.028 61.300 -0.197 0.000 1.458 360 I CB -0.125 37.751 38.000 -0.207 0.000 1.093 360 I HN 0.536 nan 8.210 nan 0.000 0.466 361 L N 0.652 121.812 121.223 -0.104 0.000 2.042 361 L HA -0.246 4.097 4.340 0.005 0.000 0.210 361 L C 0.902 177.741 176.870 -0.052 0.000 1.076 361 L CA 1.055 55.866 54.840 -0.049 0.000 0.749 361 L CB -0.560 41.509 42.059 0.017 0.000 0.893 361 L HN 0.392 nan 8.230 nan 0.000 0.432 362 N N -0.221 118.447 118.700 -0.054 0.000 2.780 362 N HA -0.196 4.547 4.740 0.005 0.000 0.248 362 N C 0.778 176.284 175.510 -0.007 0.000 1.102 362 N CA 0.844 53.871 53.050 -0.037 0.000 0.697 362 N CB -1.446 36.999 38.487 -0.069 0.000 1.028 362 N HN 0.663 nan 8.380 nan 0.000 0.554 363 G N -0.794 108.011 108.800 0.008 0.000 2.475 363 G HA2 -0.335 3.628 3.960 0.005 0.000 0.209 363 G HA3 -0.335 3.628 3.960 0.005 0.000 0.209 363 G C 0.361 175.282 174.900 0.034 0.000 1.127 363 G CA 0.326 45.436 45.100 0.017 0.000 0.681 363 G HN 0.511 nan 8.290 nan 0.000 0.517 364 R N 0.000 120.523 120.500 0.039 0.000 2.786 364 R HA 0.000 4.343 4.340 0.005 0.000 0.208 364 R CA 0.000 56.122 56.100 0.037 0.000 0.921 364 R CB 0.000 30.350 30.300 0.083 0.000 0.687 364 R HN 0.000 nan 8.270 nan 0.000 0.535