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 1qi4_1_A DATA FIRST_RESID 1 DATA SEQUENCE DQAGKSPNAV RYHGGDEIIL QGFHWNVVRE APNDWYNILR QQAATIAADG DATA SEQUENCE FSAIWMPVPW RDFSSWSDGS KSGGGEGYFW HDFNKNGRYG SDAQLRQAAS DATA SEQUENCE ALGGAGVKVL YDVVPNHMNR GYPDKEINLP AGQGFWRNDc ADPGNYPNDc DATA SEQUENCE DDGDRFIGGD ADLNTGHPQV YGMFRDEFTN LRSQYGAGGF RFDFVRGYAP DATA SEQUENCE ERVNSWMTDS ADNSFcVGGL WKGPSEYPNW DWRNTASWQQ IIKDWSDRAK DATA SEQUENCE cPVFDFALKE RMQNGSIADW KHGLNGNPDP RWREVAVTFV DNHDTGYSPG DATA SEQUENCE QNGGQHHWAL QDGLIRQAYA YILTSPGTPV VYWDHMYDWG YGDFIRQLIQ DATA SEQUENCE VRRAAGVRAD SAISFHSGYS GLVATVSGSQ QTLVVALNSD LGNPGQVASG DATA SEQUENCE SFSEAVNASN GQVRVWRS 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.337 176.300 0.062 0.000 2.045 1 D CA 0.000 54.035 54.000 0.059 0.000 0.868 1 D CB 0.000 40.858 40.800 0.098 0.000 0.688 2 Q N 1.076 120.893 119.800 0.029 0.000 2.361 2 Q HA 0.427 4.767 4.340 -0.000 0.000 0.276 2 Q C 0.163 176.125 176.000 -0.064 0.000 1.022 2 Q CA 0.257 56.052 55.803 -0.013 0.000 0.898 2 Q CB 1.456 30.177 28.738 -0.028 0.000 1.246 2 Q HN 0.527 nan 8.270 nan 0.000 0.410 3 A N 2.694 125.413 122.820 -0.169 0.000 2.624 3 A HA 0.381 4.701 4.320 -0.000 0.000 0.287 3 A C 0.471 177.842 177.584 -0.355 0.000 1.087 3 A CA 0.222 51.935 52.037 -0.540 0.000 0.964 3 A CB 0.461 19.183 19.000 -0.463 0.000 1.231 3 A HN 0.699 nan 8.150 nan 0.000 0.551 4 G N -0.124 108.620 108.800 -0.093 0.000 2.525 4 G HA2 0.470 4.430 3.960 -0.000 0.000 0.287 4 G HA3 0.470 4.430 3.960 -0.000 0.000 0.287 4 G C -0.119 174.885 174.900 0.173 0.000 1.350 4 G CA -0.545 44.570 45.100 0.025 0.000 1.039 4 G HN 0.304 nan 8.290 nan 0.000 0.513 5 K N -0.542 119.929 120.400 0.119 0.000 2.087 5 K HA 0.432 4.752 4.320 -0.000 0.000 0.255 5 K C 0.880 177.431 176.600 -0.083 0.000 0.988 5 K CA -0.303 56.007 56.287 0.038 0.000 0.915 5 K CB 1.263 33.752 32.500 -0.018 0.000 1.043 5 K HN 0.621 nan 8.250 nan 0.000 0.457 6 S N 0.939 116.322 115.700 -0.528 0.000 2.641 6 S HA 0.188 4.658 4.470 -0.000 0.000 0.261 6 S C -1.827 172.633 174.600 -0.234 0.000 1.257 6 S CA -0.980 56.823 58.200 -0.661 0.000 0.983 6 S CB 0.579 63.209 63.200 -0.950 0.000 0.990 6 S HN 0.366 nan 8.310 nan 0.000 0.572 7 P HA 0.049 nan 4.420 nan 0.000 0.222 7 P C 0.243 177.494 177.300 -0.081 0.000 1.147 7 P CA 0.865 63.925 63.100 -0.066 0.000 0.790 7 P CB -0.082 31.606 31.700 -0.020 0.000 0.780 8 N N -1.077 117.550 118.700 -0.122 0.000 2.238 8 N HA 0.293 5.033 4.740 -0.000 0.000 0.222 8 N C 0.363 175.796 175.510 -0.129 0.000 1.133 8 N CA 0.281 53.265 53.050 -0.110 0.000 0.854 8 N CB -0.215 38.204 38.487 -0.113 0.000 1.041 8 N HN -0.109 nan 8.380 nan 0.000 0.510 9 A N -0.852 121.885 122.820 -0.138 0.000 2.872 9 A HA -0.185 4.135 4.320 -0.000 0.000 0.273 9 A C 0.145 177.638 177.584 -0.151 0.000 1.442 9 A CA 0.455 52.417 52.037 -0.124 0.000 0.801 9 A CB -2.297 16.654 19.000 -0.083 0.000 1.031 9 A HN 0.053 nan 8.150 nan 0.000 0.582 10 V N 0.548 120.329 119.914 -0.222 0.000 2.583 10 V HA 0.228 4.348 4.120 -0.000 0.000 0.287 10 V C 1.359 177.347 176.094 -0.176 0.000 1.051 10 V CA -0.192 61.985 62.300 -0.204 0.000 1.010 10 V CB 1.226 32.916 31.823 -0.221 0.000 0.988 10 V HN 0.493 nan 8.190 nan 0.000 0.478 11 R N 4.512 124.962 120.500 -0.083 0.000 3.688 11 R HA 0.074 4.414 4.340 -0.000 0.000 0.194 11 R C 0.138 176.483 176.300 0.075 0.000 1.677 11 R CA -0.125 55.985 56.100 0.016 0.000 1.351 11 R CB -0.282 30.023 30.300 0.009 0.000 1.338 11 R HN 0.889 nan 8.270 nan 0.000 0.731 12 Y N -0.886 119.442 120.300 0.047 0.000 2.457 12 Y HA 0.092 4.642 4.550 -0.000 0.000 0.263 12 Y C 0.421 176.589 175.900 0.447 0.000 1.164 12 Y CA -1.256 56.966 58.100 0.203 0.000 1.274 12 Y CB -0.767 37.788 38.460 0.159 0.000 1.097 12 Y HN 0.444 nan 8.280 nan 0.000 0.523 13 H N 1.488 120.869 119.070 0.519 0.000 2.496 13 H HA -0.164 4.392 4.556 -0.000 0.000 0.323 13 H C 1.454 176.812 175.328 0.050 0.000 1.054 13 H CA 1.080 57.301 56.048 0.288 0.000 1.095 13 H CB -1.066 28.887 29.762 0.318 0.000 1.595 13 H HN 0.890 nan 8.280 nan 0.000 0.388 14 G N 0.255 109.005 108.800 -0.082 0.000 2.234 14 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.260 14 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.260 14 G C 1.547 176.106 174.900 -0.569 0.000 0.987 14 G CA 1.044 46.011 45.100 -0.221 0.000 0.625 14 G HN 1.820 nan 8.290 nan 0.000 0.532 15 G N 0.300 108.529 108.800 -0.951 0.000 2.168 15 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.257 15 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.257 15 G C 0.485 175.210 174.900 -0.292 0.000 0.997 15 G CA 1.331 45.915 45.100 -0.859 0.000 0.708 15 G HN 1.919 nan 8.290 nan 0.000 0.520 16 D N -0.522 119.771 120.400 -0.178 0.000 2.538 16 D HA 0.216 4.856 4.640 -0.000 0.000 0.231 16 D C 0.342 176.602 176.300 -0.068 0.000 1.229 16 D CA -0.292 53.654 54.000 -0.090 0.000 0.828 16 D CB 0.265 41.027 40.800 -0.064 0.000 1.035 16 D HN 0.322 nan 8.370 nan 0.000 0.495 17 E N 0.635 120.783 120.200 -0.088 0.000 2.343 17 E HA 0.414 4.764 4.350 -0.000 0.000 0.269 17 E C 0.168 176.725 176.600 -0.071 0.000 1.047 17 E CA -0.409 55.910 56.400 -0.135 0.000 0.874 17 E CB 2.028 31.517 29.700 -0.351 0.000 1.033 17 E HN 0.277 nan 8.360 nan 0.000 0.409 18 I N 3.337 123.891 120.570 -0.026 0.000 2.468 18 I HA 0.323 4.493 4.170 -0.000 0.000 0.284 18 I C -0.272 175.970 176.117 0.209 0.000 1.038 18 I CA -0.415 60.939 61.300 0.089 0.000 1.083 18 I CB 0.947 38.978 38.000 0.053 0.000 1.223 18 I HN 0.202 nan 8.210 nan 0.000 0.443 19 I N 6.155 126.848 120.570 0.206 0.000 2.437 19 I HA 0.391 4.561 4.170 -0.000 0.000 0.298 19 I C -0.582 175.611 176.117 0.128 0.000 0.984 19 I CA -0.884 60.516 61.300 0.166 0.000 1.214 19 I CB 1.968 40.039 38.000 0.119 0.000 1.365 19 I HN 0.362 nan 8.210 nan 0.000 0.469 20 L N 5.559 126.684 121.223 -0.162 0.000 2.296 20 L HA 0.351 4.691 4.340 -0.000 0.000 0.286 20 L C -0.111 176.755 176.870 -0.006 0.000 1.023 20 L CA -0.066 54.515 54.840 -0.431 0.000 0.812 20 L CB 1.452 42.888 42.059 -1.038 0.000 1.223 20 L HN 0.624 nan 8.230 nan 0.000 0.421 21 Q N 3.498 123.336 119.800 0.063 0.000 2.307 21 Q HA 0.304 4.643 4.340 -0.000 0.000 0.261 21 Q C 0.652 176.603 176.000 -0.081 0.000 1.051 21 Q CA 0.216 55.945 55.803 -0.123 0.000 0.911 21 Q CB 0.864 29.388 28.738 -0.358 0.000 1.227 21 Q HN 0.961 nan 8.270 nan 0.000 0.418 22 G N 5.074 113.884 108.800 0.017 0.000 3.414 22 G HA2 0.304 4.263 3.960 -0.000 0.000 0.258 22 G HA3 0.304 4.263 3.960 -0.000 0.000 0.258 22 G C -0.635 174.354 174.900 0.148 0.000 1.348 22 G CA -0.018 45.218 45.100 0.227 0.000 1.319 22 G HN 0.647 nan 8.290 nan 0.000 0.555 23 F N -2.119 117.665 119.950 -0.277 0.000 2.878 23 F HA 0.540 5.067 4.527 -0.000 0.000 0.322 23 F C -0.985 174.570 175.800 -0.408 0.000 1.154 23 F CA -1.813 55.803 58.000 -0.640 0.000 0.896 23 F CB 0.724 39.327 39.000 -0.662 0.000 1.313 23 F HN 0.209 nan 8.300 nan 0.000 0.451 24 H N -0.526 118.364 119.070 -0.300 0.000 2.894 24 H HA 0.189 4.745 4.556 -0.000 0.000 0.368 24 H C -0.212 175.254 175.328 0.229 0.000 1.181 24 H CA -0.860 55.166 56.048 -0.036 0.000 1.146 24 H CB 1.686 31.385 29.762 -0.105 0.000 1.839 24 H HN 1.019 nan 8.280 nan 0.000 0.557 25 W N 2.431 123.965 121.300 0.391 0.000 2.331 25 W HA -0.147 4.512 4.660 -0.000 0.000 0.291 25 W C -0.246 176.410 176.519 0.229 0.000 1.214 25 W CA 1.726 59.285 57.345 0.356 0.000 1.228 25 W CB 0.084 29.761 29.460 0.362 0.000 1.135 25 W HN 0.693 nan 8.180 nan 0.000 0.537 26 N N -0.237 118.631 118.700 0.279 0.000 2.276 26 N HA -0.023 4.717 4.740 -0.000 0.000 0.212 26 N C 1.283 176.684 175.510 -0.183 0.000 1.127 26 N CA -0.376 52.695 53.050 0.036 0.000 0.834 26 N CB 0.491 39.131 38.487 0.255 0.000 1.014 26 N HN -0.173 nan 8.380 nan 0.000 0.491 27 V N 0.725 120.287 119.914 -0.586 0.000 2.287 27 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 27 V C 2.352 178.129 176.094 -0.528 0.000 1.053 27 V CA 1.899 63.708 62.300 -0.818 0.000 1.027 27 V CB -0.433 30.569 31.823 -1.368 0.000 0.646 27 V HN 0.393 nan 8.190 nan 0.000 0.447 28 V N -1.444 118.112 119.914 -0.596 0.000 2.720 28 V HA -0.217 3.903 4.120 -0.000 0.000 0.256 28 V C 2.223 178.125 176.094 -0.320 0.000 1.082 28 V CA 2.025 63.987 62.300 -0.562 0.000 1.101 28 V CB -0.911 30.503 31.823 -0.680 0.000 0.693 28 V HN 0.461 nan 8.190 nan 0.000 0.479 29 R N -0.575 119.781 120.500 -0.241 0.000 2.146 29 R HA 0.146 4.486 4.340 -0.000 0.000 0.206 29 R C 2.363 178.622 176.300 -0.069 0.000 1.049 29 R CA 0.799 56.819 56.100 -0.132 0.000 1.029 29 R CB -0.023 30.220 30.300 -0.095 0.000 0.949 29 R HN 0.507 nan 8.270 nan 0.000 0.471 30 E N 0.222 120.392 120.200 -0.050 0.000 2.140 30 E HA 0.057 4.407 4.350 -0.000 0.000 0.191 30 E C 0.260 176.876 176.600 0.027 0.000 0.973 30 E CA 0.646 57.061 56.400 0.024 0.000 0.829 30 E CB 0.553 30.320 29.700 0.111 0.000 0.781 30 E HN 0.144 nan 8.360 nan 0.000 0.466 31 A N 2.296 125.115 122.820 -0.002 0.000 3.297 31 A HA 0.374 4.694 4.320 -0.000 0.000 0.304 31 A C -2.596 174.980 177.584 -0.013 0.000 0.963 31 A CA -1.349 50.726 52.037 0.063 0.000 0.935 31 A CB 0.216 19.374 19.000 0.263 0.000 1.093 31 A HN -0.140 nan 8.150 nan 0.000 0.480 32 P HA 0.028 nan 4.420 nan 0.000 0.261 32 P C 0.210 177.462 177.300 -0.080 0.000 1.183 32 P CA 0.686 63.718 63.100 -0.113 0.000 0.761 32 P CB 0.193 31.837 31.700 -0.093 0.000 0.785 33 N N 1.221 119.851 118.700 -0.116 0.000 2.713 33 N HA -0.241 4.499 4.740 -0.000 0.000 0.251 33 N C 0.272 175.765 175.510 -0.029 0.000 1.117 33 N CA 1.303 54.312 53.050 -0.069 0.000 0.770 33 N CB -1.337 37.128 38.487 -0.036 0.000 1.137 33 N HN 0.531 nan 8.380 nan 0.000 0.566 34 D N -1.442 118.956 120.400 -0.004 0.000 2.500 34 D HA 0.116 4.756 4.640 -0.000 0.000 0.218 34 D C 1.351 177.680 176.300 0.048 0.000 1.140 34 D CA -0.270 53.746 54.000 0.028 0.000 0.830 34 D CB 0.037 40.857 40.800 0.034 0.000 1.055 34 D HN 0.338 nan 8.370 nan 0.000 0.512 35 W N 0.408 121.605 121.300 -0.173 0.000 2.318 35 W HA -0.309 4.351 4.660 -0.000 0.000 0.313 35 W C 0.884 177.348 176.519 -0.091 0.000 1.221 35 W CA 1.146 58.382 57.345 -0.182 0.000 1.266 35 W CB -0.172 29.181 29.460 -0.178 0.000 1.150 35 W HN 0.083 nan 8.180 nan 0.000 0.496 36 Y N 0.764 121.073 120.300 0.015 0.000 2.274 36 Y HA -0.218 4.332 4.550 -0.000 0.000 0.290 36 Y C 2.329 178.143 175.900 -0.142 0.000 1.145 36 Y CA 1.201 59.250 58.100 -0.085 0.000 1.203 36 Y CB -1.523 36.942 38.460 0.009 0.000 0.984 36 Y HN 0.031 nan 8.280 nan 0.000 0.533 37 N N 0.311 119.026 118.700 0.026 0.000 2.142 37 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 37 N C 1.979 177.411 175.510 -0.131 0.000 1.023 37 N CA 1.381 54.413 53.050 -0.030 0.000 0.852 37 N CB -0.547 37.932 38.487 -0.014 0.000 0.998 37 N HN 0.344 nan 8.380 nan 0.000 0.424 38 I N 1.280 121.697 120.570 -0.255 0.000 2.179 38 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 38 I C 2.175 178.043 176.117 -0.414 0.000 1.088 38 I CA 0.887 61.953 61.300 -0.391 0.000 1.357 38 I CB -0.279 37.337 38.000 -0.640 0.000 1.051 38 I HN 0.041 nan 8.210 nan 0.000 0.409 39 L N 0.151 121.072 121.223 -0.503 0.000 2.012 39 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 39 L C 2.791 179.562 176.870 -0.164 0.000 1.073 39 L CA 1.455 56.102 54.840 -0.322 0.000 0.748 39 L CB -0.691 41.194 42.059 -0.291 0.000 0.891 39 L HN 0.248 nan 8.230 nan 0.000 0.431 40 R N 0.292 120.719 120.500 -0.122 0.000 2.096 40 R HA -0.249 4.090 4.340 -0.000 0.000 0.240 40 R C 2.304 178.559 176.300 -0.075 0.000 1.139 40 R CA 1.974 58.028 56.100 -0.076 0.000 0.952 40 R CB -0.161 30.109 30.300 -0.049 0.000 0.854 40 R HN 0.401 nan 8.270 nan 0.000 0.436 41 Q N -0.563 119.181 119.800 -0.092 0.000 2.124 41 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 41 Q C 1.896 177.844 176.000 -0.087 0.000 0.977 41 Q CA 1.324 57.078 55.803 -0.082 0.000 0.850 41 Q CB 0.219 28.907 28.738 -0.085 0.000 0.901 41 Q HN 0.367 nan 8.270 nan 0.000 0.429 42 Q N -0.991 118.741 119.800 -0.113 0.000 2.392 42 Q HA 0.155 4.495 4.340 -0.000 0.000 0.203 42 Q C 1.767 177.720 176.000 -0.078 0.000 0.917 42 Q CA 0.554 56.285 55.803 -0.121 0.000 0.939 42 Q CB 0.384 29.022 28.738 -0.167 0.000 1.063 42 Q HN 0.339 nan 8.270 nan 0.000 0.516 43 A N 1.612 124.398 122.820 -0.056 0.000 1.884 43 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 43 A C 2.315 179.898 177.584 -0.002 0.000 1.197 43 A CA 2.211 54.234 52.037 -0.025 0.000 0.637 43 A CB -0.751 18.230 19.000 -0.032 0.000 0.827 43 A HN 0.386 nan 8.150 nan 0.000 0.450 44 A N -1.507 121.306 122.820 -0.012 0.000 1.940 44 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 44 A C 2.313 179.905 177.584 0.013 0.000 1.176 44 A CA 2.428 54.464 52.037 -0.001 0.000 0.631 44 A CB -1.292 17.702 19.000 -0.011 0.000 0.814 44 A HN 0.481 nan 8.150 nan 0.000 0.446 45 T N 0.301 114.859 114.554 0.007 0.000 2.674 45 T HA -0.092 4.258 4.350 -0.000 0.000 0.265 45 T C 1.815 176.582 174.700 0.112 0.000 1.039 45 T CA 1.496 63.615 62.100 0.032 0.000 1.150 45 T CB -0.415 68.441 68.868 -0.020 0.000 0.864 45 T HN 0.431 nan 8.240 nan 0.000 0.427 46 I N 1.376 122.020 120.570 0.122 0.000 2.163 46 I HA -0.244 3.926 4.170 -0.000 0.000 0.243 46 I C 2.922 179.201 176.117 0.270 0.000 1.085 46 I CA 1.299 62.772 61.300 0.288 0.000 1.347 46 I CB -0.525 37.587 38.000 0.187 0.000 1.044 46 I HN 0.209 nan 8.210 nan 0.000 0.408 47 A N 0.716 123.617 122.820 0.134 0.000 1.877 47 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 47 A C 2.530 180.138 177.584 0.040 0.000 1.186 47 A CA 1.942 54.027 52.037 0.081 0.000 0.620 47 A CB -0.933 18.090 19.000 0.039 0.000 0.822 47 A HN 0.444 nan 8.150 nan 0.000 0.443 48 A N -0.311 122.527 122.820 0.031 0.000 2.019 48 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 48 A C 1.612 179.176 177.584 -0.033 0.000 1.164 48 A CA 1.789 53.825 52.037 -0.002 0.000 0.644 48 A CB -0.518 18.485 19.000 0.006 0.000 0.805 48 A HN 0.457 nan 8.150 nan 0.000 0.449 49 D N -1.247 119.145 120.400 -0.013 0.000 2.312 49 D HA 0.149 4.788 4.640 -0.000 0.000 0.211 49 D C 1.461 177.546 176.300 -0.357 0.000 0.964 49 D CA 1.429 55.352 54.000 -0.127 0.000 0.877 49 D CB -0.031 40.778 40.800 0.014 0.000 0.924 49 D HN 0.641 nan 8.370 nan 0.000 0.515 50 G N -0.466 108.165 108.800 -0.282 0.000 2.168 50 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.197 50 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.197 50 G C 0.019 174.719 174.900 -0.333 0.000 0.997 50 G CA -0.576 44.337 45.100 -0.312 0.000 0.658 50 G HN 0.143 nan 8.290 nan 0.000 0.513 51 F N 1.683 121.627 119.950 -0.010 0.000 2.429 51 F HA 0.497 5.024 4.527 -0.000 0.000 0.348 51 F C 1.723 177.505 175.800 -0.030 0.000 1.109 51 F CA 0.251 58.246 58.000 -0.009 0.000 1.232 51 F CB 1.704 40.721 39.000 0.029 0.000 1.157 51 F HN 0.148 nan 8.300 nan 0.000 0.564 52 S N 0.582 116.364 115.700 0.137 0.000 2.505 52 S HA 0.675 5.145 4.470 -0.000 0.000 0.216 52 S C 0.276 174.857 174.600 -0.031 0.000 1.018 52 S CA 0.279 58.489 58.200 0.016 0.000 0.911 52 S CB 0.063 63.238 63.200 -0.040 0.000 0.818 52 S HN 0.764 nan 8.310 nan 0.000 0.497 53 A N 0.512 123.333 122.820 0.002 0.000 2.606 53 A HA 0.797 5.117 4.320 -0.000 0.000 0.293 53 A C -1.640 175.935 177.584 -0.014 0.000 1.082 53 A CA -0.751 51.241 52.037 -0.075 0.000 0.685 53 A CB 1.169 20.039 19.000 -0.217 0.000 1.284 53 A HN 0.566 nan 8.150 nan 0.000 0.408 54 I N 0.343 120.897 120.570 -0.025 0.000 2.569 54 I HA 0.563 4.733 4.170 -0.000 0.000 0.290 54 I C -1.719 174.460 176.117 0.104 0.000 1.088 54 I CA -0.574 60.744 61.300 0.030 0.000 1.047 54 I CB 1.418 39.423 38.000 0.009 0.000 1.237 54 I HN 0.849 nan 8.210 nan 0.000 0.421 55 W N 9.902 131.205 121.300 0.005 0.000 2.357 55 W HA 0.426 5.086 4.660 -0.000 0.000 0.317 55 W C -1.272 175.342 176.519 0.157 0.000 1.101 55 W CA -1.377 56.013 57.345 0.075 0.000 1.380 55 W CB 0.584 30.150 29.460 0.178 0.000 1.266 55 W HN 0.302 nan 8.180 nan 0.000 0.419 56 M N 8.237 127.997 119.600 0.266 0.000 2.247 56 M HA 0.273 4.753 4.480 -0.000 0.000 0.326 56 M C -1.682 174.581 176.300 -0.061 0.000 1.134 56 M CA -2.115 53.209 55.300 0.040 0.000 1.136 56 M CB 0.064 32.540 32.600 -0.207 0.000 1.454 56 M HN 0.204 nan 8.290 nan 0.000 0.467 57 P HA 0.130 nan 4.420 nan 0.000 0.273 57 P C -0.528 176.356 177.300 -0.693 0.000 1.250 57 P CA -0.565 61.729 63.100 -1.342 0.000 0.793 57 P CB 0.238 30.727 31.700 -2.018 0.000 1.011 58 V N 3.041 122.535 119.914 -0.701 0.000 2.540 58 V HA 0.004 4.123 4.120 -0.000 0.000 0.297 58 V C -0.917 174.894 176.094 -0.470 0.000 1.024 58 V CA -0.164 61.785 62.300 -0.585 0.000 1.105 58 V CB 0.031 31.491 31.823 -0.605 0.000 0.938 58 V HN 0.670 nan 8.190 nan 0.000 0.482 59 P HA -0.010 nan 4.420 nan 0.000 0.230 59 P C 0.050 177.246 177.300 -0.173 0.000 1.168 59 P CA 0.290 63.192 63.100 -0.330 0.000 0.793 59 P CB 0.271 31.650 31.700 -0.536 0.000 0.851 60 W N 3.949 125.089 121.300 -0.267 0.000 2.368 60 W HA 0.169 4.829 4.660 -0.000 0.000 0.316 60 W C 1.163 177.561 176.519 -0.203 0.000 1.375 60 W CA -0.964 56.236 57.345 -0.241 0.000 1.261 60 W CB -0.630 28.623 29.460 -0.345 0.000 1.298 60 W HN 0.063 nan 8.180 nan 0.000 0.539 61 R N 2.042 122.476 120.500 -0.111 0.000 2.585 61 R HA 0.081 4.421 4.340 -0.000 0.000 0.275 61 R C -0.444 175.528 176.300 -0.548 0.000 1.018 61 R CA 0.045 55.907 56.100 -0.397 0.000 1.072 61 R CB 0.536 30.438 30.300 -0.663 0.000 0.953 61 R HN 0.282 nan 8.270 nan 0.000 0.419 62 D N 3.596 123.759 120.400 -0.395 0.000 2.542 62 D HA 0.196 4.836 4.640 -0.000 0.000 0.252 62 D C -1.100 175.223 176.300 0.038 0.000 1.222 62 D CA -0.821 53.097 54.000 -0.136 0.000 0.895 62 D CB 0.716 41.563 40.800 0.079 0.000 1.207 62 D HN 0.530 nan 8.370 nan 0.000 0.558 63 F N 1.389 121.373 119.950 0.056 0.000 2.735 63 F HA 0.182 4.709 4.527 -0.000 0.000 0.304 63 F C 1.346 177.187 175.800 0.069 0.000 1.119 63 F CA -0.793 57.206 58.000 -0.002 0.000 1.280 63 F CB -0.608 38.352 39.000 -0.067 0.000 0.994 63 F HN 0.146 nan 8.300 nan 0.000 0.520 64 S N -0.702 115.181 115.700 0.306 0.000 2.606 64 S HA 0.560 5.030 4.470 -0.000 0.000 0.257 64 S C 0.262 175.047 174.600 0.310 0.000 1.327 64 S CA -0.322 58.108 58.200 0.383 0.000 0.984 64 S CB 1.727 65.257 63.200 0.549 0.000 0.941 64 S HN 0.122 nan 8.310 nan 0.000 0.576 65 S N 0.968 116.861 115.700 0.323 0.000 2.563 65 S HA 0.586 5.056 4.470 -0.000 0.000 0.279 65 S C -1.825 172.928 174.600 0.255 0.000 1.155 65 S CA -0.811 57.504 58.200 0.192 0.000 0.928 65 S CB 0.607 63.883 63.200 0.126 0.000 1.107 65 S HN 0.929 nan 8.310 nan 0.000 0.462 66 W N 1.606 122.966 121.300 0.100 0.000 3.075 66 W HA 0.812 5.471 4.660 -0.000 0.000 0.334 66 W C -1.412 175.150 176.519 0.070 0.000 1.243 66 W CA -0.841 56.548 57.345 0.073 0.000 1.170 66 W CB 1.011 30.503 29.460 0.054 0.000 1.452 66 W HN 0.632 nan 8.180 nan 0.000 0.572 67 S N 0.808 116.701 115.700 0.321 0.000 2.546 67 S HA 0.284 4.754 4.470 -0.000 0.000 0.272 67 S C -1.724 173.077 174.600 0.335 0.000 1.140 67 S CA -0.311 57.974 58.200 0.140 0.000 0.920 67 S CB 1.542 64.755 63.200 0.022 0.000 1.083 67 S HN 0.484 nan 8.310 nan 0.000 0.476 68 D N 3.062 123.660 120.400 0.330 0.000 2.621 68 D HA 0.453 5.093 4.640 -0.000 0.000 0.274 68 D C 0.809 177.214 176.300 0.174 0.000 1.215 68 D CA 0.809 54.976 54.000 0.278 0.000 0.810 68 D CB 0.376 41.390 40.800 0.356 0.000 1.248 68 D HN 0.927 nan 8.370 nan 0.000 0.517 69 G N 2.125 110.992 108.800 0.112 0.000 2.866 69 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.274 69 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.274 69 G C 1.050 175.991 174.900 0.068 0.000 1.413 69 G CA 0.641 45.789 45.100 0.079 0.000 0.997 69 G HN 0.776 nan 8.290 nan 0.000 0.559 70 S N 0.773 116.519 115.700 0.076 0.000 2.486 70 S HA 0.323 4.793 4.470 -0.000 0.000 0.220 70 S C 0.979 175.615 174.600 0.061 0.000 1.011 70 S CA 1.143 59.381 58.200 0.063 0.000 0.921 70 S CB 0.214 63.459 63.200 0.075 0.000 0.785 70 S HN 0.612 nan 8.310 nan 0.000 0.517 71 K N 2.405 122.865 120.400 0.100 0.000 2.270 71 K HA 0.425 4.745 4.320 -0.000 0.000 0.276 71 K C -0.340 176.198 176.600 -0.103 0.000 1.023 71 K CA 0.166 56.522 56.287 0.116 0.000 0.955 71 K CB 1.286 33.983 32.500 0.328 0.000 0.975 71 K HN 0.385 nan 8.250 nan 0.000 0.471 72 S N 0.904 116.378 115.700 -0.377 0.000 2.537 72 S HA 0.785 5.254 4.470 -0.000 0.000 0.270 72 S C -0.808 173.188 174.600 -1.007 0.000 1.142 72 S CA -0.217 57.489 58.200 -0.823 0.000 0.870 72 S CB 1.861 64.846 63.200 -0.358 0.000 1.112 72 S HN 0.796 nan 8.310 nan 0.000 0.466 73 G N 0.212 108.134 108.800 -1.463 0.000 2.548 73 G HA2 0.826 4.786 3.960 -0.000 0.000 0.301 73 G HA3 0.826 4.786 3.960 -0.000 0.000 0.301 73 G C -0.160 174.501 174.900 -0.399 0.000 1.349 73 G CA -0.034 44.718 45.100 -0.580 0.000 0.792 73 G HN 2.094 nan 8.290 nan 0.000 0.481 74 G N -2.683 106.182 108.800 0.108 0.000 2.348 74 G HA2 0.577 4.536 3.960 -0.000 0.000 0.606 74 G HA3 0.577 4.536 3.960 -0.000 0.000 0.606 74 G C 0.854 175.789 174.900 0.060 0.000 1.466 74 G CA 1.138 46.361 45.100 0.205 0.000 0.950 74 G HN 2.655 nan 8.290 nan 0.000 0.657 75 G N -0.174 108.699 108.800 0.121 0.000 2.179 75 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.260 75 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.260 75 G C 0.851 175.688 174.900 -0.106 0.000 0.977 75 G CA 1.297 46.415 45.100 0.031 0.000 0.641 75 G HN 1.323 nan 8.290 nan 0.000 0.533 76 E N -0.367 119.762 120.200 -0.118 0.000 2.418 76 E HA 0.380 4.730 4.350 -0.000 0.000 0.197 76 E C 2.161 178.736 176.600 -0.042 0.000 1.026 76 E CA 1.611 57.902 56.400 -0.181 0.000 0.862 76 E CB -0.138 29.303 29.700 -0.432 0.000 0.799 76 E HN 1.549 nan 8.360 nan 0.000 0.518 77 G N -0.556 108.237 108.800 -0.012 0.000 2.352 77 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.204 77 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.204 77 G C 0.676 175.530 174.900 -0.076 0.000 1.004 77 G CA -0.077 44.946 45.100 -0.129 0.000 0.648 77 G HN 0.260 nan 8.290 nan 0.000 0.491 78 Y N -0.475 120.070 120.300 0.409 0.000 2.632 78 Y HA 0.523 5.072 4.550 -0.000 0.000 0.301 78 Y C 1.169 177.440 175.900 0.617 0.000 1.172 78 Y CA 0.479 58.881 58.100 0.503 0.000 1.328 78 Y CB 0.103 38.848 38.460 0.475 0.000 1.016 78 Y HN 0.216 nan 8.280 nan 0.000 0.529 79 F N 1.067 121.245 119.950 0.381 0.000 2.576 79 F HA 0.234 4.761 4.527 -0.000 0.000 0.365 79 F C -0.097 175.771 175.800 0.114 0.000 1.506 79 F CA -2.049 56.082 58.000 0.219 0.000 1.113 79 F CB -0.061 39.075 39.000 0.226 0.000 1.293 79 F HN 0.024 nan 8.300 nan 0.000 0.540 80 W N 1.051 122.397 121.300 0.077 0.000 2.112 80 W HA 0.201 4.861 4.660 -0.000 0.000 0.349 80 W C 0.097 176.502 176.519 -0.190 0.000 1.289 80 W CA 0.200 57.489 57.345 -0.094 0.000 1.256 80 W CB -0.261 29.235 29.460 0.059 0.000 1.148 80 W HN 0.609 nan 8.180 nan 0.000 0.590 81 H N -2.472 116.497 119.070 -0.169 0.000 3.058 81 H HA 0.369 4.925 4.556 -0.000 0.000 0.258 81 H C -0.594 174.639 175.328 -0.158 0.000 1.015 81 H CA -0.186 55.676 56.048 -0.308 0.000 1.210 81 H CB 0.459 30.041 29.762 -0.301 0.000 1.481 81 H HN 0.173 nan 8.280 nan 0.000 0.492 82 D N -0.730 119.571 120.400 -0.165 0.000 2.596 82 D HA 0.165 4.805 4.640 -0.000 0.000 0.262 82 D C -0.466 175.674 176.300 -0.267 0.000 1.210 82 D CA -0.750 53.103 54.000 -0.246 0.000 0.873 82 D CB 1.306 41.936 40.800 -0.283 0.000 1.408 82 D HN 0.006 nan 8.370 nan 0.000 0.441 83 F N 0.157 119.868 119.950 -0.398 0.000 2.765 83 F HA 0.130 4.657 4.527 -0.000 0.000 0.302 83 F C 1.301 176.956 175.800 -0.241 0.000 1.111 83 F CA -0.466 57.191 58.000 -0.571 0.000 1.359 83 F CB -0.598 37.993 39.000 -0.681 0.000 1.097 83 F HN 0.080 nan 8.300 nan 0.000 0.577 84 N N 1.979 120.656 118.700 -0.038 0.000 2.447 84 N HA -0.082 4.658 4.740 -0.000 0.000 0.263 84 N C 0.871 176.372 175.510 -0.015 0.000 1.226 84 N CA 0.279 53.315 53.050 -0.023 0.000 0.906 84 N CB 0.758 39.224 38.487 -0.034 0.000 1.060 84 N HN 0.019 nan 8.380 nan 0.000 0.468 85 K N 2.355 122.758 120.400 0.004 0.000 2.487 85 K HA 0.033 4.353 4.320 -0.000 0.000 0.192 85 K C -0.318 176.338 176.600 0.095 0.000 1.027 85 K CA 0.235 56.529 56.287 0.012 0.000 1.054 85 K CB -0.367 32.096 32.500 -0.063 0.000 0.824 85 K HN 0.502 nan 8.250 nan 0.000 0.510 86 N N 1.339 120.096 118.700 0.096 0.000 2.719 86 N HA 0.180 4.919 4.740 -0.000 0.000 0.243 86 N C 0.133 175.755 175.510 0.188 0.000 1.104 86 N CA -0.219 52.924 53.050 0.155 0.000 0.981 86 N CB 1.174 39.755 38.487 0.156 0.000 1.290 86 N HN 0.125 nan 8.380 nan 0.000 0.513 87 G N -0.083 108.816 108.800 0.165 0.000 2.971 87 G HA2 0.225 4.185 3.960 -0.000 0.000 0.235 87 G HA3 0.225 4.185 3.960 -0.000 0.000 0.235 87 G C 0.573 175.577 174.900 0.174 0.000 1.351 87 G CA -0.589 44.610 45.100 0.165 0.000 1.039 87 G HN 0.344 nan 8.290 nan 0.000 0.563 88 R N -1.066 119.457 120.500 0.038 0.000 2.313 88 R HA 0.076 4.415 4.340 -0.000 0.000 0.199 88 R C 1.310 177.368 176.300 -0.404 0.000 0.958 88 R CA 0.422 56.416 56.100 -0.177 0.000 1.047 88 R CB -0.002 30.148 30.300 -0.250 0.000 0.955 88 R HN 0.542 nan 8.270 nan 0.000 0.481 89 Y N -0.186 119.950 120.300 -0.273 0.000 2.503 89 Y HA 0.207 4.756 4.550 -0.000 0.000 0.278 89 Y C 1.452 176.976 175.900 -0.626 0.000 1.111 89 Y CA 0.663 58.433 58.100 -0.549 0.000 1.270 89 Y CB 0.786 38.714 38.460 -0.886 0.000 1.063 89 Y HN 0.136 nan 8.280 nan 0.000 0.548 90 G N -0.833 107.848 108.800 -0.199 0.000 2.368 90 G HA2 0.232 4.191 3.960 -0.000 0.000 0.302 90 G HA3 0.232 4.191 3.960 -0.000 0.000 0.302 90 G C -0.932 174.098 174.900 0.217 0.000 1.329 90 G CA -0.606 44.507 45.100 0.021 0.000 0.935 90 G HN 0.171 nan 8.290 nan 0.000 0.590 91 S N -0.826 115.012 115.700 0.230 0.000 2.661 91 S HA 0.444 4.913 4.470 -0.000 0.000 0.265 91 S C 1.065 175.811 174.600 0.243 0.000 1.225 91 S CA 0.675 59.000 58.200 0.208 0.000 0.986 91 S CB 1.724 65.007 63.200 0.140 0.000 1.008 91 S HN 0.783 nan 8.310 nan 0.000 0.565 92 D N 0.774 121.281 120.400 0.179 0.000 2.092 92 D HA -0.184 4.456 4.640 -0.000 0.000 0.193 92 D C 2.120 178.509 176.300 0.148 0.000 0.994 92 D CA 1.628 55.735 54.000 0.178 0.000 0.828 92 D CB -0.460 40.441 40.800 0.169 0.000 0.963 92 D HN 0.684 nan 8.370 nan 0.000 0.450 93 A N 0.752 123.639 122.820 0.111 0.000 1.892 93 A HA -0.267 4.052 4.320 -0.000 0.000 0.218 93 A C 2.229 179.851 177.584 0.064 0.000 1.188 93 A CA 1.989 54.067 52.037 0.069 0.000 0.631 93 A CB -0.827 18.208 19.000 0.058 0.000 0.822 93 A HN 0.395 nan 8.150 nan 0.000 0.447 94 Q N -0.844 119.020 119.800 0.106 0.000 2.119 94 Q HA -0.034 4.306 4.340 -0.000 0.000 0.201 94 Q C 2.155 178.179 176.000 0.040 0.000 0.972 94 Q CA 1.123 56.996 55.803 0.117 0.000 0.847 94 Q CB -0.258 28.616 28.738 0.226 0.000 0.903 94 Q HN 0.702 nan 8.270 nan 0.000 0.433 95 L N 0.709 121.908 121.223 -0.040 0.000 2.017 95 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 95 L C 2.234 179.013 176.870 -0.151 0.000 1.073 95 L CA 1.606 56.191 54.840 -0.426 0.000 0.745 95 L CB -0.148 41.654 42.059 -0.429 0.000 0.894 95 L HN 0.232 nan 8.230 nan 0.000 0.432 96 R N -0.562 119.928 120.500 -0.016 0.000 2.091 96 R HA -0.219 4.121 4.340 -0.000 0.000 0.238 96 R C 2.229 178.499 176.300 -0.050 0.000 1.136 96 R CA 1.810 57.889 56.100 -0.036 0.000 0.959 96 R CB -0.308 29.943 30.300 -0.081 0.000 0.856 96 R HN 0.544 nan 8.270 nan 0.000 0.437 97 Q N -0.006 119.771 119.800 -0.038 0.000 2.079 97 Q HA -0.091 4.249 4.340 -0.000 0.000 0.200 97 Q C 2.223 178.197 176.000 -0.044 0.000 0.974 97 Q CA 1.589 57.373 55.803 -0.032 0.000 0.840 97 Q CB -0.122 28.608 28.738 -0.013 0.000 0.898 97 Q HN 0.376 nan 8.270 nan 0.000 0.430 98 A N 1.028 123.811 122.820 -0.061 0.000 1.877 98 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 98 A C 2.293 179.827 177.584 -0.083 0.000 1.186 98 A CA 1.665 53.655 52.037 -0.078 0.000 0.620 98 A CB -0.957 17.982 19.000 -0.102 0.000 0.822 98 A HN 0.399 nan 8.150 nan 0.000 0.443 99 A N -0.977 121.793 122.820 -0.083 0.000 1.933 99 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 99 A C 2.474 180.031 177.584 -0.045 0.000 1.175 99 A CA 2.141 54.146 52.037 -0.053 0.000 0.628 99 A CB -0.886 18.128 19.000 0.023 0.000 0.814 99 A HN 0.561 nan 8.150 nan 0.000 0.444 100 S N -0.470 115.204 115.700 -0.043 0.000 2.368 100 S HA -0.014 4.456 4.470 -0.000 0.000 0.224 100 S C 2.172 176.750 174.600 -0.037 0.000 1.029 100 S CA 1.512 59.688 58.200 -0.040 0.000 0.988 100 S CB -0.436 62.739 63.200 -0.042 0.000 0.838 100 S HN 0.784 nan 8.310 nan 0.000 0.462 101 A N 1.467 124.264 122.820 -0.039 0.000 1.898 101 A HA 0.072 4.392 4.320 -0.000 0.000 0.216 101 A C 2.094 179.658 177.584 -0.034 0.000 1.181 101 A CA 1.203 53.218 52.037 -0.035 0.000 0.620 101 A CB -0.733 18.244 19.000 -0.038 0.000 0.819 101 A HN 0.501 nan 8.150 nan 0.000 0.442 102 L N -0.120 121.078 121.223 -0.041 0.000 1.994 102 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 102 L C 2.746 179.596 176.870 -0.034 0.000 1.071 102 L CA 2.106 56.924 54.840 -0.037 0.000 0.745 102 L CB -1.823 40.203 42.059 -0.055 0.000 0.892 102 L HN 0.405 nan 8.230 nan 0.000 0.431 103 G N -1.068 107.707 108.800 -0.041 0.000 2.440 103 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.218 103 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.218 103 G C 1.589 176.473 174.900 -0.026 0.000 1.154 103 G CA 0.800 45.878 45.100 -0.037 0.000 0.767 103 G HN 0.530 nan 8.290 nan 0.000 0.552 104 G N 0.756 109.541 108.800 -0.024 0.000 2.432 104 G HA2 0.116 4.075 3.960 -0.000 0.000 0.219 104 G HA3 0.116 4.075 3.960 -0.000 0.000 0.219 104 G C 1.795 176.686 174.900 -0.014 0.000 1.135 104 G CA 1.263 46.352 45.100 -0.019 0.000 0.767 104 G HN 0.676 nan 8.290 nan 0.000 0.550 105 A N -0.330 122.482 122.820 -0.014 0.000 2.238 105 A HA 0.468 4.788 4.320 -0.000 0.000 0.208 105 A C 1.929 179.511 177.584 -0.004 0.000 1.177 105 A CA 1.253 53.286 52.037 -0.007 0.000 0.804 105 A CB -0.425 18.573 19.000 -0.003 0.000 0.823 105 A HN 1.574 nan 8.150 nan 0.000 0.482 106 G N -1.488 107.306 108.800 -0.010 0.000 2.137 106 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.237 106 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.237 106 G C -0.037 174.854 174.900 -0.014 0.000 1.002 106 G CA 0.103 45.197 45.100 -0.011 0.000 0.702 106 G HN 0.837 nan 8.290 nan 0.000 0.515 107 V N 0.937 120.842 119.914 -0.015 0.000 2.347 107 V HA 0.370 4.490 4.120 -0.000 0.000 0.280 107 V C 0.839 176.897 176.094 -0.060 0.000 1.021 107 V CA -0.886 61.404 62.300 -0.016 0.000 0.847 107 V CB 1.489 33.323 31.823 0.018 0.000 0.990 107 V HN 0.338 nan 8.190 nan 0.000 0.444 108 K N 2.994 123.336 120.400 -0.096 0.000 2.382 108 K HA 0.322 4.642 4.320 -0.000 0.000 0.275 108 K C -0.529 175.974 176.600 -0.163 0.000 1.009 108 K CA -0.195 56.007 56.287 -0.142 0.000 0.970 108 K CB 1.086 33.461 32.500 -0.209 0.000 0.934 108 K HN 0.457 nan 8.250 nan 0.000 0.479 109 V N 5.654 125.445 119.914 -0.205 0.000 2.348 109 V HA 0.200 4.320 4.120 -0.000 0.000 0.270 109 V C -0.137 175.691 176.094 -0.444 0.000 1.037 109 V CA -0.611 61.496 62.300 -0.323 0.000 0.872 109 V CB 0.457 32.077 31.823 -0.339 0.000 1.002 109 V HN 0.521 nan 8.190 nan 0.000 0.464 110 L N 5.971 126.962 121.223 -0.388 0.000 2.287 110 L HA 0.539 4.878 4.340 -0.000 0.000 0.287 110 L C -0.813 175.814 176.870 -0.405 0.000 1.022 110 L CA -0.602 54.029 54.840 -0.348 0.000 0.814 110 L CB 0.850 42.844 42.059 -0.110 0.000 1.217 110 L HN 0.474 nan 8.230 nan 0.000 0.420 111 Y N 0.877 121.064 120.300 -0.189 0.000 2.310 111 Y HA 0.195 4.745 4.550 -0.000 0.000 0.326 111 Y C 0.501 176.333 175.900 -0.114 0.000 1.151 111 Y CA -0.423 57.602 58.100 -0.124 0.000 1.195 111 Y CB 0.956 39.325 38.460 -0.153 0.000 1.210 111 Y HN 0.458 nan 8.280 nan 0.000 0.483 112 D N 2.563 122.990 120.400 0.045 0.000 2.317 112 D HA 0.318 4.958 4.640 -0.000 0.000 0.252 112 D C -1.122 174.977 176.300 -0.336 0.000 1.174 112 D CA -0.015 53.978 54.000 -0.011 0.000 0.866 112 D CB 0.854 41.809 40.800 0.259 0.000 1.127 112 D HN 0.363 nan 8.370 nan 0.000 0.467 113 V N 1.558 121.216 119.914 -0.425 0.000 2.604 113 V HA 0.598 4.718 4.120 -0.000 0.000 0.305 113 V C -0.268 175.681 176.094 -0.241 0.000 1.043 113 V CA -0.866 61.027 62.300 -0.677 0.000 0.888 113 V CB 1.865 33.211 31.823 -0.795 0.000 0.995 113 V HN 0.205 nan 8.190 nan 0.000 0.429 114 V N 5.851 125.714 119.914 -0.086 0.000 2.225 114 V HA 0.362 4.482 4.120 -0.000 0.000 0.264 114 V C -1.606 174.702 176.094 0.357 0.000 1.067 114 V CA -0.979 61.482 62.300 0.269 0.000 0.903 114 V CB 0.901 32.980 31.823 0.426 0.000 1.136 114 V HN 0.854 nan 8.190 nan 0.000 0.456 115 P HA -0.009 nan 4.420 nan 0.000 0.231 115 P C 1.309 178.496 177.300 -0.189 0.000 1.168 115 P CA 0.728 63.434 63.100 -0.656 0.000 0.779 115 P CB 0.412 31.424 31.700 -1.146 0.000 0.844 116 N N 0.227 118.978 118.700 0.085 0.000 2.188 116 N HA -0.119 4.621 4.740 -0.000 0.000 0.184 116 N C 0.745 176.429 175.510 0.290 0.000 1.018 116 N CA 0.832 54.072 53.050 0.317 0.000 0.858 116 N CB -0.043 38.838 38.487 0.657 0.000 0.989 116 N HN 0.270 nan 8.380 nan 0.000 0.426 117 H N -2.800 116.460 119.070 0.316 0.000 2.960 117 H HA 0.431 4.987 4.556 -0.000 0.000 0.323 117 H C -0.928 174.362 175.328 -0.062 0.000 1.326 117 H CA -1.034 55.138 56.048 0.206 0.000 1.124 117 H CB 0.771 30.668 29.762 0.224 0.000 1.853 117 H HN 0.090 nan 8.280 nan 0.000 0.536 118 M N -0.072 119.401 119.600 -0.212 0.000 2.721 118 M HA 0.369 4.849 4.480 -0.000 0.000 0.271 118 M C -1.558 174.212 176.300 -0.883 0.000 1.259 118 M CA -0.853 53.846 55.300 -1.002 0.000 0.835 118 M CB 2.795 34.595 32.600 -1.332 0.000 1.689 118 M HN 0.562 nan 8.290 nan 0.000 0.470 119 N N 1.093 119.142 118.700 -1.084 0.000 2.895 119 N HA 0.136 4.876 4.740 -0.000 0.000 0.277 119 N C 0.781 176.088 175.510 -0.337 0.000 1.185 119 N CA -0.137 52.355 53.050 -0.929 0.000 1.106 119 N CB 0.454 38.568 38.487 -0.622 0.000 1.422 119 N HN 0.688 nan 8.380 nan 0.000 0.521 120 R N 1.833 122.172 120.500 -0.268 0.000 2.112 120 R HA -0.173 4.167 4.340 -0.000 0.000 0.242 120 R C 1.905 178.125 176.300 -0.133 0.000 1.137 120 R CA 2.162 58.145 56.100 -0.194 0.000 0.944 120 R CB -0.360 29.701 30.300 -0.399 0.000 0.857 120 R HN 0.555 nan 8.270 nan 0.000 0.435 121 G N -1.051 107.701 108.800 -0.080 0.000 2.534 121 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.217 121 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.217 121 G C 0.079 174.960 174.900 -0.031 0.000 1.128 121 G CA -0.148 44.928 45.100 -0.039 0.000 0.784 121 G HN 0.344 nan 8.290 nan 0.000 0.542 122 Y N 2.685 122.922 120.300 -0.105 0.000 2.721 122 Y HA 0.104 4.654 4.550 -0.000 0.000 0.329 122 Y C -0.555 175.271 175.900 -0.123 0.000 1.211 122 Y CA -1.815 56.202 58.100 -0.139 0.000 1.512 122 Y CB 1.392 39.695 38.460 -0.262 0.000 1.249 122 Y HN 0.024 nan 8.280 nan 0.000 0.549 123 P HA -0.091 nan 4.420 nan 0.000 0.217 123 P C -0.615 176.537 177.300 -0.246 0.000 1.154 123 P CA 1.104 63.986 63.100 -0.363 0.000 0.841 123 P CB 0.257 31.740 31.700 -0.362 0.000 0.788 124 D N 1.471 121.695 120.400 -0.294 0.000 2.454 124 D HA 0.250 4.890 4.640 -0.000 0.000 0.225 124 D C -0.087 176.341 176.300 0.214 0.000 1.081 124 D CA -0.403 53.600 54.000 0.006 0.000 0.864 124 D CB 1.258 42.077 40.800 0.031 0.000 1.040 124 D HN 0.321 nan 8.370 nan 0.000 0.517 125 K N 0.588 121.082 120.400 0.157 0.000 2.536 125 K HA 0.369 4.689 4.320 -0.000 0.000 0.269 125 K C -0.125 176.518 176.600 0.073 0.000 0.965 125 K CA -0.896 55.515 56.287 0.207 0.000 0.860 125 K CB 1.954 34.602 32.500 0.248 0.000 1.423 125 K HN -0.045 nan 8.250 nan 0.000 0.438 126 E N 0.590 120.804 120.200 0.023 0.000 2.442 126 E HA 0.154 4.504 4.350 -0.000 0.000 0.195 126 E C -0.147 176.383 176.600 -0.117 0.000 1.030 126 E CA 0.325 56.697 56.400 -0.047 0.000 0.869 126 E CB 0.136 29.797 29.700 -0.064 0.000 0.857 126 E HN 0.368 nan 8.360 nan 0.000 0.505 127 I N 1.808 122.286 120.570 -0.153 0.000 2.382 127 I HA 0.195 4.365 4.170 -0.000 0.000 0.285 127 I C -0.967 175.061 176.117 -0.149 0.000 1.007 127 I CA -0.434 60.725 61.300 -0.235 0.000 1.142 127 I CB 1.305 39.059 38.000 -0.410 0.000 1.289 127 I HN -0.117 nan 8.210 nan 0.000 0.453 128 N N 7.378 125.998 118.700 -0.133 0.000 2.491 128 N HA 0.538 5.278 4.740 -0.000 0.000 0.274 128 N C -1.343 174.127 175.510 -0.067 0.000 1.023 128 N CA -0.515 52.504 53.050 -0.052 0.000 0.902 128 N CB 1.739 40.210 38.487 -0.028 0.000 1.267 128 N HN 0.384 nan 8.380 nan 0.000 0.503 129 L N 3.611 124.846 121.223 0.019 0.000 2.294 129 L HA 0.582 4.922 4.340 -0.000 0.000 0.283 129 L C -1.971 175.164 176.870 0.441 0.000 1.015 129 L CA -1.791 53.050 54.840 0.002 0.000 0.831 129 L CB 1.138 42.963 42.059 -0.390 0.000 1.217 129 L HN 0.292 nan 8.230 nan 0.000 0.420 130 P HA 0.216 nan 4.420 nan 0.000 0.274 130 P C -0.579 177.008 177.300 0.479 0.000 1.246 130 P CA -0.415 62.889 63.100 0.339 0.000 0.795 130 P CB 1.281 33.113 31.700 0.221 0.000 1.006 131 A N 0.120 123.100 122.820 0.266 0.000 2.287 131 A HA 0.542 4.862 4.320 -0.000 0.000 0.273 131 A C 1.262 178.935 177.584 0.149 0.000 1.091 131 A CA 0.154 52.325 52.037 0.223 0.000 0.817 131 A CB -0.898 18.133 19.000 0.053 0.000 1.069 131 A HN 0.861 nan 8.150 nan 0.000 0.492 132 G N -0.729 108.140 108.800 0.115 0.000 2.153 132 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.252 132 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.252 132 G C 0.407 175.293 174.900 -0.024 0.000 0.994 132 G CA 0.709 45.836 45.100 0.045 0.000 0.698 132 G HN 0.723 nan 8.290 nan 0.000 0.521 133 Q N -1.019 118.713 119.800 -0.114 0.000 2.189 133 Q HA 0.372 4.712 4.340 -0.000 0.000 0.223 133 Q C 1.766 177.460 176.000 -0.510 0.000 0.828 133 Q CA 0.627 56.203 55.803 -0.377 0.000 0.967 133 Q CB 1.149 29.506 28.738 -0.636 0.000 1.139 133 Q HN 1.525 nan 8.270 nan 0.000 0.497 134 G N 0.989 109.639 108.800 -0.251 0.000 2.157 134 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.248 134 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.248 134 G C 0.396 175.237 174.900 -0.099 0.000 0.979 134 G CA 0.169 45.218 45.100 -0.085 0.000 0.650 134 G HN 0.311 nan 8.290 nan 0.000 0.529 135 F N -0.793 119.082 119.950 -0.125 0.000 2.325 135 F HA 0.336 4.863 4.527 -0.000 0.000 0.299 135 F C 1.496 176.997 175.800 -0.498 0.000 1.090 135 F CA 0.015 57.748 58.000 -0.444 0.000 1.392 135 F CB -0.149 38.433 39.000 -0.697 0.000 1.053 135 F HN 0.296 nan 8.300 nan 0.000 0.521 136 W N -0.229 121.193 121.300 0.204 0.000 2.639 136 W HA 0.460 5.119 4.660 -0.000 0.000 0.347 136 W C 1.687 178.295 176.519 0.148 0.000 1.067 136 W CA -1.059 56.386 57.345 0.167 0.000 1.218 136 W CB 0.760 30.297 29.460 0.129 0.000 1.393 136 W HN -0.401 nan 8.180 nan 0.000 0.557 137 R N 1.627 122.379 120.500 0.420 0.000 2.091 137 R HA -0.232 4.108 4.340 -0.000 0.000 0.238 137 R C 1.449 177.898 176.300 0.247 0.000 1.136 137 R CA 2.164 58.441 56.100 0.295 0.000 0.959 137 R CB -0.353 30.120 30.300 0.288 0.000 0.856 137 R HN 0.651 nan 8.270 nan 0.000 0.437 138 N N 0.213 119.069 118.700 0.260 0.000 2.515 138 N HA -0.104 4.636 4.740 -0.000 0.000 0.191 138 N C 0.234 175.835 175.510 0.151 0.000 1.182 138 N CA 0.761 53.911 53.050 0.167 0.000 0.879 138 N CB -0.041 38.511 38.487 0.108 0.000 0.984 138 N HN 0.219 nan 8.380 nan 0.000 0.453 139 D N -0.253 120.267 120.400 0.200 0.000 2.277 139 D HA 0.047 4.686 4.640 -0.000 0.000 0.208 139 D C -0.004 176.362 176.300 0.110 0.000 0.962 139 D CA 0.333 54.427 54.000 0.157 0.000 0.865 139 D CB 0.181 41.084 40.800 0.172 0.000 0.939 139 D HN 0.280 nan 8.370 nan 0.000 0.510 140 c N 0.105 118.776 118.600 0.119 0.000 2.531 140 c HA 0.769 5.339 4.570 -0.000 0.000 0.369 140 c C 0.432 174.576 174.090 0.090 0.000 1.258 140 c CA -1.231 55.156 56.329 0.097 0.000 1.876 140 c CB 1.361 43.934 42.510 0.106 0.000 2.256 140 c HN 0.257 nan 8.230 nan 0.000 0.510 141 A N 1.277 124.144 122.820 0.078 0.000 2.492 141 A HA 0.368 4.688 4.320 -0.000 0.000 0.254 141 A C -0.249 177.388 177.584 0.089 0.000 1.091 141 A CA 0.498 52.577 52.037 0.070 0.000 0.768 141 A CB -0.100 18.934 19.000 0.058 0.000 1.028 141 A HN 0.833 nan 8.150 nan 0.000 0.498 142 D N 3.368 123.818 120.400 0.084 0.000 2.479 142 D HA 0.421 5.061 4.640 -0.000 0.000 0.247 142 D C -1.291 175.056 176.300 0.079 0.000 1.119 142 D CA -1.501 52.557 54.000 0.096 0.000 0.922 142 D CB 0.870 41.727 40.800 0.094 0.000 1.014 142 D HN 0.280 nan 8.370 nan 0.000 0.510 143 P HA 0.147 nan 4.420 nan 0.000 0.211 143 P C 0.480 177.816 177.300 0.060 0.000 1.179 143 P CA 0.581 63.720 63.100 0.065 0.000 0.910 143 P CB 0.323 32.063 31.700 0.066 0.000 0.785 144 G N -2.018 106.838 108.800 0.092 0.000 2.706 144 G HA2 0.144 4.104 3.960 -0.000 0.000 0.307 144 G HA3 0.144 4.104 3.960 -0.000 0.000 0.307 144 G C -1.437 173.534 174.900 0.119 0.000 1.307 144 G CA -0.617 44.529 45.100 0.077 0.000 0.790 144 G HN 0.133 nan 8.290 nan 0.000 0.503 145 N N 0.106 118.857 118.700 0.085 0.000 2.819 145 N HA 0.269 5.009 4.740 -0.000 0.000 0.284 145 N C -1.241 174.352 175.510 0.138 0.000 1.196 145 N CA -0.031 53.066 53.050 0.079 0.000 1.114 145 N CB -0.071 38.421 38.487 0.009 0.000 1.437 145 N HN 0.447 nan 8.380 nan 0.000 0.518 146 Y N 2.290 122.612 120.300 0.036 0.000 2.581 146 Y HA 0.400 4.950 4.550 -0.000 0.000 0.337 146 Y C -2.697 173.258 175.900 0.090 0.000 1.108 146 Y CA -1.887 56.247 58.100 0.058 0.000 1.033 146 Y CB 1.672 40.176 38.460 0.074 0.000 1.318 146 Y HN 0.305 nan 8.280 nan 0.000 0.459 147 P HA 0.119 nan 4.420 nan 0.000 0.267 147 P C -1.176 176.153 177.300 0.047 0.000 1.200 147 P CA 0.258 63.233 63.100 -0.210 0.000 0.772 147 P CB 0.483 31.996 31.700 -0.312 0.000 0.855 148 N N 0.718 119.488 118.700 0.116 0.000 3.091 148 N HA 0.197 4.937 4.740 -0.000 0.000 0.329 148 N C 0.004 175.592 175.510 0.131 0.000 1.430 148 N CA -0.469 52.679 53.050 0.164 0.000 0.755 148 N CB 0.129 38.718 38.487 0.168 0.000 1.626 148 N HN 0.057 nan 8.380 nan 0.000 0.614 149 D N -0.531 119.941 120.400 0.121 0.000 2.363 149 D HA 0.091 4.730 4.640 -0.000 0.000 0.220 149 D C 0.312 176.674 176.300 0.103 0.000 0.994 149 D CA 0.542 54.601 54.000 0.098 0.000 0.890 149 D CB -0.222 40.627 40.800 0.082 0.000 0.906 149 D HN 0.419 nan 8.370 nan 0.000 0.530 150 c N 0.437 119.113 118.600 0.127 0.000 3.104 150 c HA 0.205 4.775 4.570 -0.000 0.000 0.284 150 c C 0.154 174.348 174.090 0.173 0.000 1.326 150 c CA -0.500 55.919 56.329 0.149 0.000 1.725 150 c CB -0.138 42.470 42.510 0.163 0.000 2.156 150 c HN 0.140 nan 8.230 nan 0.000 0.638 151 D N 0.320 120.817 120.400 0.161 0.000 2.400 151 D HA 0.088 4.728 4.640 -0.000 0.000 0.197 151 D C -0.534 175.851 176.300 0.143 0.000 1.295 151 D CA -0.060 54.051 54.000 0.186 0.000 0.878 151 D CB 0.580 41.514 40.800 0.225 0.000 1.659 151 D HN 0.186 nan 8.370 nan 0.000 0.546 152 D N 1.829 122.311 120.400 0.138 0.000 2.344 152 D HA 0.304 4.944 4.640 -0.000 0.000 0.242 152 D C 0.754 177.097 176.300 0.071 0.000 1.159 152 D CA -0.099 53.951 54.000 0.084 0.000 0.859 152 D CB 0.204 41.049 40.800 0.075 0.000 0.925 152 D HN 0.373 nan 8.370 nan 0.000 0.510 153 G N -0.999 107.865 108.800 0.107 0.000 2.921 153 G HA2 0.377 4.337 3.960 -0.000 0.000 0.291 153 G HA3 0.377 4.337 3.960 -0.000 0.000 0.291 153 G C -1.006 173.941 174.900 0.078 0.000 1.370 153 G CA -0.821 44.325 45.100 0.077 0.000 0.847 153 G HN -0.054 nan 8.290 nan 0.000 0.532 154 D N 0.028 120.467 120.400 0.065 0.000 2.371 154 D HA 0.343 4.983 4.640 -0.000 0.000 0.242 154 D C 0.846 177.316 176.300 0.284 0.000 1.218 154 D CA 0.128 54.187 54.000 0.099 0.000 0.945 154 D CB 0.767 41.569 40.800 0.003 0.000 1.137 154 D HN 0.565 nan 8.370 nan 0.000 0.464 155 R N -0.518 120.147 120.500 0.275 0.000 2.782 155 R HA 0.553 4.892 4.340 -0.000 0.000 0.258 155 R C -0.820 175.704 176.300 0.373 0.000 1.055 155 R CA -0.827 55.466 56.100 0.322 0.000 1.065 155 R CB 0.665 31.083 30.300 0.198 0.000 1.172 155 R HN 0.306 nan 8.270 nan 0.000 0.510 156 F N 2.779 122.777 119.950 0.081 0.000 2.334 156 F HA 0.340 4.867 4.527 -0.000 0.000 0.367 156 F C 0.799 176.504 175.800 -0.158 0.000 1.115 156 F CA -0.766 57.106 58.000 -0.212 0.000 1.116 156 F CB -0.274 38.387 39.000 -0.565 0.000 1.230 156 F HN 0.845 nan 8.300 nan 0.000 0.484 157 I N 3.210 123.380 120.570 -0.667 0.000 4.904 157 I HA -0.477 3.693 4.170 -0.000 0.000 0.038 157 I C 1.998 177.933 176.117 -0.303 0.000 0.635 157 I CA 1.697 62.640 61.300 -0.594 0.000 0.226 157 I CB -1.441 36.010 38.000 -0.915 0.000 0.330 157 I HN 0.633 nan 8.210 nan 0.000 0.150 158 G N -0.238 108.397 108.800 -0.276 0.000 2.422 158 G HA2 0.215 4.175 3.960 -0.000 0.000 0.218 158 G HA3 0.215 4.175 3.960 -0.000 0.000 0.218 158 G C 1.238 176.114 174.900 -0.039 0.000 1.140 158 G CA 1.551 46.571 45.100 -0.132 0.000 0.775 158 G HN 1.863 nan 8.290 nan 0.000 0.545 159 G N 0.655 109.457 108.800 0.004 0.000 2.175 159 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.244 159 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.244 159 G C 0.970 175.958 174.900 0.147 0.000 0.982 159 G CA 0.938 46.107 45.100 0.115 0.000 0.641 159 G HN 0.649 nan 8.290 nan 0.000 0.527 160 D N 0.513 120.968 120.400 0.092 0.000 2.312 160 D HA 0.293 4.933 4.640 -0.000 0.000 0.211 160 D C 1.939 178.289 176.300 0.084 0.000 0.964 160 D CA 1.145 55.183 54.000 0.064 0.000 0.877 160 D CB -0.323 40.478 40.800 0.003 0.000 0.924 160 D HN 0.840 nan 8.370 nan 0.000 0.515 161 A N 0.173 123.128 122.820 0.225 0.000 2.348 161 A HA 0.121 4.441 4.320 -0.000 0.000 0.224 161 A C 0.161 178.077 177.584 0.554 0.000 1.227 161 A CA -0.343 51.897 52.037 0.338 0.000 0.885 161 A CB 0.040 19.320 19.000 0.466 0.000 0.933 161 A HN -0.052 nan 8.150 nan 0.000 0.506 162 D N 0.330 121.032 120.400 0.504 0.000 2.425 162 D HA 0.392 5.032 4.640 -0.000 0.000 0.247 162 D C -0.193 176.418 176.300 0.518 0.000 1.147 162 D CA 0.635 54.934 54.000 0.499 0.000 0.879 162 D CB 0.694 41.740 40.800 0.410 0.000 1.179 162 D HN 0.240 nan 8.370 nan 0.000 0.456 163 L N 2.456 123.889 121.223 0.350 0.000 2.343 163 L HA 0.272 4.612 4.340 -0.000 0.000 0.275 163 L C 0.625 177.616 176.870 0.201 0.000 1.056 163 L CA -0.784 54.129 54.840 0.121 0.000 0.804 163 L CB 0.861 42.977 42.059 0.096 0.000 1.203 163 L HN 0.309 nan 8.230 nan 0.000 0.440 164 N N 0.562 119.344 118.700 0.136 0.000 2.807 164 N HA -0.001 4.739 4.740 -0.000 0.000 0.259 164 N C 1.060 176.725 175.510 0.259 0.000 1.149 164 N CA -0.094 53.082 53.050 0.210 0.000 1.042 164 N CB 0.526 39.135 38.487 0.204 0.000 1.367 164 N HN 0.666 nan 8.380 nan 0.000 0.516 165 T N -1.372 113.354 114.554 0.288 0.000 2.977 165 T HA -0.062 4.288 4.350 -0.000 0.000 0.271 165 T C 1.701 176.598 174.700 0.328 0.000 1.105 165 T CA 1.015 63.337 62.100 0.370 0.000 1.116 165 T CB -0.225 68.845 68.868 0.336 0.000 0.878 165 T HN 0.326 nan 8.240 nan 0.000 0.509 166 G N -0.140 108.795 108.800 0.225 0.000 2.623 166 G HA2 0.029 3.989 3.960 -0.000 0.000 0.214 166 G HA3 0.029 3.989 3.960 -0.000 0.000 0.214 166 G C 0.410 175.396 174.900 0.144 0.000 1.138 166 G CA -0.346 44.828 45.100 0.124 0.000 0.794 166 G HN 0.732 nan 8.290 nan 0.000 0.535 167 H N 1.272 120.429 119.070 0.145 0.000 2.964 167 H HA 0.170 4.725 4.556 -0.000 0.000 0.328 167 H C -1.127 174.304 175.328 0.172 0.000 1.030 167 H CA -1.054 55.078 56.048 0.141 0.000 1.445 167 H CB 1.489 31.372 29.762 0.202 0.000 1.449 167 H HN -0.075 nan 8.280 nan 0.000 0.581 168 P HA -0.254 nan 4.420 nan 0.000 0.217 168 P C 1.153 178.643 177.300 0.316 0.000 1.151 168 P CA 1.657 64.807 63.100 0.082 0.000 0.849 168 P CB 0.168 31.815 31.700 -0.088 0.000 0.787 169 Q N -0.862 119.296 119.800 0.596 0.000 2.212 169 Q HA -0.054 4.286 4.340 -0.000 0.000 0.199 169 Q C 1.797 177.914 176.000 0.194 0.000 0.950 169 Q CA 0.837 56.873 55.803 0.389 0.000 0.863 169 Q CB -0.097 28.913 28.738 0.454 0.000 0.944 169 Q HN 0.044 nan 8.270 nan 0.000 0.465 170 V N 0.210 120.292 119.914 0.279 0.000 2.346 170 V HA -0.226 3.894 4.120 -0.000 0.000 0.244 170 V C 1.903 178.192 176.094 0.325 0.000 1.037 170 V CA 1.735 64.116 62.300 0.136 0.000 1.029 170 V CB -0.802 31.132 31.823 0.185 0.000 0.663 170 V HN 0.463 nan 8.190 nan 0.000 0.454 171 Y N 2.162 122.671 120.300 0.348 0.000 2.114 171 Y HA -0.251 4.299 4.550 -0.000 0.000 0.282 171 Y C 2.349 178.506 175.900 0.428 0.000 1.165 171 Y CA 2.067 60.441 58.100 0.457 0.000 1.148 171 Y CB -0.873 37.682 38.460 0.158 0.000 0.972 171 Y HN 0.203 nan 8.280 nan 0.000 0.504 172 G N 0.314 109.303 108.800 0.315 0.000 2.440 172 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.218 172 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.218 172 G C 1.768 176.638 174.900 -0.050 0.000 1.154 172 G CA 1.028 46.218 45.100 0.151 0.000 0.767 172 G HN 0.550 nan 8.290 nan 0.000 0.552 173 M N -0.758 118.771 119.600 -0.117 0.000 2.117 173 M HA 0.009 4.489 4.480 -0.000 0.000 0.262 173 M C 2.247 178.252 176.300 -0.492 0.000 1.065 173 M CA 1.481 56.603 55.300 -0.297 0.000 1.114 173 M CB -0.201 32.156 32.600 -0.406 0.000 1.361 173 M HN 0.190 nan 8.290 nan 0.000 0.408 174 F N 0.265 119.948 119.950 -0.446 0.000 2.113 174 F HA -0.096 4.430 4.527 -0.000 0.000 0.297 174 F C 2.760 177.661 175.800 -1.498 0.000 1.103 174 F CA 1.388 58.730 58.000 -1.097 0.000 1.248 174 F CB -0.950 37.315 39.000 -1.225 0.000 0.999 174 F HN 0.157 nan 8.300 nan 0.000 0.475 175 R N 0.796 120.885 120.500 -0.684 0.000 2.096 175 R HA -0.197 4.143 4.340 -0.000 0.000 0.240 175 R C 1.670 177.795 176.300 -0.291 0.000 1.139 175 R CA 2.200 58.077 56.100 -0.372 0.000 0.952 175 R CB -0.769 29.458 30.300 -0.122 0.000 0.854 175 R HN 0.234 nan 8.270 nan 0.000 0.436 176 D N -0.069 120.164 120.400 -0.279 0.000 2.144 176 D HA -0.149 4.491 4.640 -0.000 0.000 0.200 176 D C 1.812 177.955 176.300 -0.262 0.000 0.978 176 D CA 0.998 54.884 54.000 -0.190 0.000 0.833 176 D CB -0.161 40.555 40.800 -0.140 0.000 0.961 176 D HN 0.256 nan 8.370 nan 0.000 0.470 177 E N 0.099 119.991 120.200 -0.513 0.000 2.106 177 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 177 E C 1.738 178.161 176.600 -0.295 0.000 0.984 177 E CA 0.781 56.813 56.400 -0.612 0.000 0.806 177 E CB -0.316 28.568 29.700 -1.360 0.000 0.750 177 E HN 0.125 nan 8.360 nan 0.000 0.458 178 F N 0.529 120.289 119.950 -0.317 0.000 2.171 178 F HA -0.087 4.440 4.527 -0.000 0.000 0.300 178 F C 2.406 178.217 175.800 0.019 0.000 1.090 178 F CA 1.523 59.355 58.000 -0.280 0.000 1.293 178 F CB -1.289 37.417 39.000 -0.490 0.000 1.013 178 F HN 0.035 nan 8.300 nan 0.000 0.486 179 T N -0.359 114.289 114.554 0.156 0.000 2.821 179 T HA -0.182 4.167 4.350 -0.000 0.000 0.267 179 T C 1.988 176.762 174.700 0.124 0.000 1.046 179 T CA 1.279 63.468 62.100 0.149 0.000 1.139 179 T CB -0.477 68.445 68.868 0.089 0.000 0.871 179 T HN 0.359 nan 8.240 nan 0.000 0.454 180 N N 0.903 119.645 118.700 0.069 0.000 2.084 180 N HA -0.076 4.664 4.740 -0.000 0.000 0.190 180 N C 1.923 177.549 175.510 0.194 0.000 1.030 180 N CA 1.008 54.111 53.050 0.089 0.000 0.849 180 N CB -0.164 38.333 38.487 0.017 0.000 1.012 180 N HN 0.329 nan 8.380 nan 0.000 0.423 181 L N 0.720 122.043 121.223 0.167 0.000 2.083 181 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 181 L C 2.750 179.769 176.870 0.248 0.000 1.083 181 L CA 1.022 55.967 54.840 0.175 0.000 0.752 181 L CB -0.291 41.816 42.059 0.080 0.000 0.899 181 L HN 0.195 nan 8.230 nan 0.000 0.433 182 R N -0.401 120.248 120.500 0.248 0.000 2.073 182 R HA -0.099 4.241 4.340 -0.000 0.000 0.229 182 R C 2.568 178.937 176.300 0.115 0.000 1.120 182 R CA 1.663 57.869 56.100 0.177 0.000 0.967 182 R CB -0.246 30.167 30.300 0.188 0.000 0.862 182 R HN 0.449 nan 8.270 nan 0.000 0.436 183 S N -0.107 115.654 115.700 0.102 0.000 2.446 183 S HA -0.037 4.433 4.470 -0.000 0.000 0.225 183 S C 1.602 176.191 174.600 -0.018 0.000 1.016 183 S CA 0.432 58.658 58.200 0.044 0.000 0.943 183 S CB 0.245 63.468 63.200 0.038 0.000 0.786 183 S HN 0.310 nan 8.310 nan 0.000 0.508 184 Q N -1.173 118.597 119.800 -0.051 0.000 2.245 184 Q HA 0.283 4.623 4.340 -0.000 0.000 0.236 184 Q C -0.075 175.563 176.000 -0.603 0.000 0.842 184 Q CA 0.164 55.775 55.803 -0.320 0.000 0.945 184 Q CB 0.462 28.915 28.738 -0.476 0.000 1.122 184 Q HN 0.699 nan 8.270 nan 0.000 0.506 185 Y N -0.508 119.780 120.300 -0.019 0.000 2.641 185 Y HA 0.318 4.868 4.550 -0.000 0.000 0.248 185 Y C 1.103 177.061 175.900 0.097 0.000 1.170 185 Y CA -0.069 58.026 58.100 -0.007 0.000 1.201 185 Y CB 1.250 39.622 38.460 -0.147 0.000 1.232 185 Y HN 0.118 nan 8.280 nan 0.000 0.537 186 G N 1.345 110.223 108.800 0.129 0.000 2.341 186 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.292 186 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.292 186 G C 0.383 175.333 174.900 0.083 0.000 1.021 186 G CA 0.180 45.329 45.100 0.081 0.000 0.905 186 G HN 0.659 nan 8.290 nan 0.000 0.508 187 A N -0.391 122.521 122.820 0.154 0.000 2.524 187 A HA 0.602 4.921 4.320 -0.000 0.000 0.250 187 A C 1.509 179.012 177.584 -0.135 0.000 1.078 187 A CA 1.093 53.136 52.037 0.011 0.000 0.761 187 A CB 0.659 19.649 19.000 -0.017 0.000 1.012 187 A HN 1.587 nan 8.150 nan 0.000 0.500 188 G N 1.264 109.930 108.800 -0.223 0.000 3.277 188 G HA2 0.535 4.495 3.960 -0.000 0.000 0.243 188 G HA3 0.535 4.495 3.960 -0.000 0.000 0.243 188 G C 0.527 175.288 174.900 -0.230 0.000 1.107 188 G CA 0.674 45.667 45.100 -0.177 0.000 0.771 188 G HN 1.795 nan 8.290 nan 0.000 0.544 189 G N -0.820 107.682 108.800 -0.496 0.000 2.341 189 G HA2 0.419 4.379 3.960 -0.000 0.000 0.293 189 G HA3 0.419 4.379 3.960 -0.000 0.000 0.293 189 G C -1.839 172.473 174.900 -0.981 0.000 1.298 189 G CA -1.008 43.767 45.100 -0.542 0.000 0.868 189 G HN 0.188 nan 8.290 nan 0.000 0.540 190 F N -0.436 119.452 119.950 -0.105 0.000 2.613 190 F HA 0.766 5.292 4.527 -0.000 0.000 0.310 190 F C 0.209 175.824 175.800 -0.308 0.000 1.085 190 F CA -0.968 56.831 58.000 -0.335 0.000 0.945 190 F CB 2.377 40.896 39.000 -0.802 0.000 1.298 190 F HN 0.463 nan 8.300 nan 0.000 0.455 191 R N 2.292 122.681 120.500 -0.184 0.000 2.265 191 R HA 0.424 4.764 4.340 -0.000 0.000 0.328 191 R C -1.832 174.354 176.300 -0.190 0.000 0.969 191 R CA -0.384 55.594 56.100 -0.204 0.000 0.832 191 R CB 0.361 30.376 30.300 -0.474 0.000 1.139 191 R HN 0.586 nan 8.270 nan 0.000 0.457 192 F N 2.799 122.784 119.950 0.059 0.000 2.445 192 F HA 0.119 4.646 4.527 -0.000 0.000 0.359 192 F C 0.920 176.838 175.800 0.197 0.000 1.101 192 F CA -0.032 58.051 58.000 0.137 0.000 1.177 192 F CB 0.884 40.039 39.000 0.258 0.000 1.110 192 F HN 0.518 nan 8.300 nan 0.000 0.522 193 D N 2.321 122.955 120.400 0.390 0.000 2.283 193 D HA 0.148 4.788 4.640 -0.000 0.000 0.248 193 D C 0.007 176.625 176.300 0.530 0.000 1.072 193 D CA -0.255 54.012 54.000 0.446 0.000 0.929 193 D CB 0.447 41.540 40.800 0.489 0.000 1.182 193 D HN 0.428 nan 8.370 nan 0.000 0.433 194 F N 2.834 122.925 119.950 0.236 0.000 2.729 194 F HA -0.264 4.263 4.527 -0.000 0.000 0.208 194 F C 0.561 176.365 175.800 0.007 0.000 1.040 194 F CA 0.174 58.268 58.000 0.157 0.000 0.844 194 F CB -0.787 38.376 39.000 0.271 0.000 0.704 194 F HN 0.269 nan 8.300 nan 0.000 0.849 195 V N 2.679 122.466 119.914 -0.212 0.000 2.568 195 V HA -0.318 3.802 4.120 -0.000 0.000 0.253 195 V C 2.479 178.238 176.094 -0.557 0.000 1.072 195 V CA 2.512 64.517 62.300 -0.492 0.000 1.084 195 V CB -0.500 31.033 31.823 -0.484 0.000 0.676 195 V HN 0.701 nan 8.190 nan 0.000 0.469 196 R N 0.487 120.654 120.500 -0.556 0.000 2.237 196 R HA -0.032 4.308 4.340 -0.000 0.000 0.219 196 R C 2.032 178.133 176.300 -0.332 0.000 1.080 196 R CA 1.422 57.247 56.100 -0.458 0.000 0.995 196 R CB -0.792 29.150 30.300 -0.596 0.000 0.875 196 R HN 0.438 nan 8.270 nan 0.000 0.462 197 G N 0.388 109.027 108.800 -0.269 0.000 2.650 197 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.214 197 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.214 197 G C -0.083 175.004 174.900 0.312 0.000 1.136 197 G CA 0.307 45.548 45.100 0.236 0.000 0.789 197 G HN 0.526 nan 8.290 nan 0.000 0.536 198 Y N -3.582 116.858 120.300 0.232 0.000 2.689 198 Y HA 0.724 5.274 4.550 -0.000 0.000 0.333 198 Y C -0.089 175.916 175.900 0.176 0.000 1.208 198 Y CA -2.191 56.037 58.100 0.213 0.000 1.055 198 Y CB 0.524 39.152 38.460 0.281 0.000 1.304 198 Y HN 0.095 nan 8.280 nan 0.000 0.455 199 A N 2.114 125.089 122.820 0.258 0.000 2.511 199 A HA 0.382 4.701 4.320 -0.000 0.000 0.242 199 A C -1.850 175.806 177.584 0.120 0.000 1.069 199 A CA -1.002 51.114 52.037 0.131 0.000 0.763 199 A CB -0.308 18.730 19.000 0.063 0.000 1.001 199 A HN 0.662 nan 8.150 nan 0.000 0.498 200 P HA -0.150 nan 4.420 nan 0.000 0.216 200 P C 0.838 177.992 177.300 -0.243 0.000 1.150 200 P CA 1.372 64.337 63.100 -0.225 0.000 0.837 200 P CB 0.197 31.560 31.700 -0.562 0.000 0.786 201 E N -0.653 119.447 120.200 -0.166 0.000 2.153 201 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 201 E C 2.158 178.665 176.600 -0.156 0.000 0.988 201 E CA 0.851 57.153 56.400 -0.164 0.000 0.811 201 E CB -0.623 29.000 29.700 -0.129 0.000 0.746 201 E HN 0.159 nan 8.360 nan 0.000 0.466 202 R N 0.134 120.555 120.500 -0.132 0.000 2.096 202 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 202 R C 1.859 178.038 176.300 -0.201 0.000 1.127 202 R CA 0.973 56.912 56.100 -0.268 0.000 0.968 202 R CB -0.096 30.003 30.300 -0.336 0.000 0.861 202 R HN 0.076 nan 8.270 nan 0.000 0.440 203 V N 1.322 121.213 119.914 -0.039 0.000 2.358 203 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 203 V C 2.195 178.225 176.094 -0.107 0.000 1.047 203 V CA 2.121 64.346 62.300 -0.125 0.000 1.035 203 V CB -0.793 30.869 31.823 -0.268 0.000 0.658 203 V HN 0.543 nan 8.190 nan 0.000 0.452 204 N N -0.121 118.501 118.700 -0.131 0.000 2.188 204 N HA -0.161 4.579 4.740 -0.000 0.000 0.184 204 N C 1.984 177.505 175.510 0.019 0.000 1.018 204 N CA 1.543 54.544 53.050 -0.080 0.000 0.858 204 N CB 0.070 38.473 38.487 -0.140 0.000 0.989 204 N HN 0.437 nan 8.380 nan 0.000 0.426 205 S N 0.304 116.007 115.700 0.004 0.000 2.353 205 S HA -0.125 4.345 4.470 -0.000 0.000 0.222 205 S C 1.492 176.264 174.600 0.287 0.000 1.035 205 S CA 0.883 59.124 58.200 0.069 0.000 1.025 205 S CB -0.403 62.764 63.200 -0.055 0.000 0.902 205 S HN 0.494 nan 8.310 nan 0.000 0.440 206 W N 1.444 122.909 121.300 0.275 0.000 2.338 206 W HA -0.017 4.642 4.660 -0.000 0.000 0.304 206 W C 2.322 178.986 176.519 0.242 0.000 1.212 206 W CA 0.809 58.314 57.345 0.267 0.000 1.264 206 W CB -0.889 28.757 29.460 0.310 0.000 1.142 206 W HN 0.311 nan 8.180 nan 0.000 0.512 207 M N -0.362 119.477 119.600 0.400 0.000 2.099 207 M HA -0.126 4.354 4.480 -0.000 0.000 0.262 207 M C 1.892 178.341 176.300 0.248 0.000 1.067 207 M CA 1.773 57.258 55.300 0.309 0.000 1.124 207 M CB -1.955 30.782 32.600 0.228 0.000 1.353 207 M HN -0.133 nan 8.290 nan 0.000 0.410 208 T N 0.868 115.540 114.554 0.196 0.000 2.665 208 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 208 T C 1.410 176.218 174.700 0.180 0.000 1.035 208 T CA 1.785 63.976 62.100 0.152 0.000 1.151 208 T CB -0.366 68.563 68.868 0.101 0.000 0.862 208 T HN 0.278 nan 8.240 nan 0.000 0.438 209 D N 0.760 121.301 120.400 0.236 0.000 2.117 209 D HA -0.004 4.636 4.640 -0.000 0.000 0.198 209 D C 2.289 178.728 176.300 0.231 0.000 0.982 209 D CA 1.135 55.279 54.000 0.239 0.000 0.828 209 D CB -0.160 40.830 40.800 0.317 0.000 0.967 209 D HN 0.378 nan 8.370 nan 0.000 0.464 210 S N -1.107 114.762 115.700 0.281 0.000 2.524 210 S HA 0.450 4.920 4.470 -0.000 0.000 0.222 210 S C 1.004 175.771 174.600 0.278 0.000 1.040 210 S CA 0.126 58.492 58.200 0.277 0.000 0.915 210 S CB 1.647 65.057 63.200 0.350 0.000 0.831 210 S HN 0.268 nan 8.310 nan 0.000 0.492 211 A N 1.171 124.162 122.820 0.285 0.000 3.426 211 A HA 0.424 4.744 4.320 -0.000 0.000 0.222 211 A C 0.279 177.993 177.584 0.217 0.000 1.090 211 A CA -0.352 51.839 52.037 0.257 0.000 1.026 211 A CB -0.187 19.029 19.000 0.360 0.000 1.342 211 A HN 0.064 nan 8.150 nan 0.000 0.695 212 D N 0.813 121.319 120.400 0.176 0.000 2.158 212 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 212 D C 1.196 177.571 176.300 0.126 0.000 0.995 212 D CA 1.928 56.011 54.000 0.140 0.000 0.846 212 D CB 0.219 41.084 40.800 0.109 0.000 0.941 212 D HN 0.516 nan 8.370 nan 0.000 0.456 213 N N -0.232 118.546 118.700 0.131 0.000 2.268 213 N HA 0.071 4.811 4.740 -0.000 0.000 0.204 213 N C -0.182 175.449 175.510 0.201 0.000 1.124 213 N CA -0.023 53.105 53.050 0.130 0.000 0.838 213 N CB 0.669 39.214 38.487 0.096 0.000 0.994 213 N HN 0.035 nan 8.380 nan 0.000 0.489 214 S N 0.127 115.952 115.700 0.208 0.000 2.686 214 S HA 0.327 4.797 4.470 -0.000 0.000 0.270 214 S C -0.289 174.483 174.600 0.288 0.000 1.194 214 S CA -0.526 57.816 58.200 0.237 0.000 0.990 214 S CB 1.023 64.301 63.200 0.131 0.000 1.029 214 S HN 0.174 nan 8.310 nan 0.000 0.560 215 F N 1.420 121.427 119.950 0.095 0.000 2.379 215 F HA 0.579 5.106 4.527 -0.000 0.000 0.332 215 F C -0.022 175.822 175.800 0.073 0.000 1.096 215 F CA -0.698 57.355 58.000 0.089 0.000 1.105 215 F CB 0.510 39.501 39.000 -0.016 0.000 1.189 215 F HN 0.709 nan 8.300 nan 0.000 0.515 216 c N 4.680 122.902 118.600 -0.629 0.000 3.173 216 c HA 0.885 5.455 4.570 -0.000 0.000 0.310 216 c C -1.087 172.706 174.090 -0.495 0.000 1.306 216 c CA -1.215 54.976 56.329 -0.230 0.000 1.426 216 c CB 0.819 43.427 42.510 0.164 0.000 1.800 216 c HN 0.943 nan 8.230 nan 0.000 0.470 217 V N 1.077 120.907 119.914 -0.141 0.000 2.891 217 V HA 0.874 4.994 4.120 -0.000 0.000 0.304 217 V C -0.001 176.084 176.094 -0.015 0.000 1.171 217 V CA 0.706 62.876 62.300 -0.216 0.000 0.943 217 V CB 2.042 33.582 31.823 -0.471 0.000 1.037 217 V HN 1.700 nan 8.190 nan 0.000 0.427 218 G N 3.253 112.010 108.800 -0.072 0.000 2.379 218 G HA2 0.589 4.549 3.960 -0.000 0.000 0.327 218 G HA3 0.589 4.549 3.960 -0.000 0.000 0.327 218 G C 0.040 174.837 174.900 -0.172 0.000 1.145 218 G CA -0.234 44.702 45.100 -0.274 0.000 0.905 218 G HN 1.390 nan 8.290 nan 0.000 0.466 219 G N 0.759 109.572 108.800 0.021 0.000 2.571 219 G HA2 0.457 4.417 3.960 -0.000 0.000 0.327 219 G HA3 0.457 4.417 3.960 -0.000 0.000 0.327 219 G C -0.690 174.160 174.900 -0.082 0.000 1.008 219 G CA -0.273 44.951 45.100 0.207 0.000 1.136 219 G HN 0.600 nan 8.290 nan 0.000 0.444 220 L N 3.915 125.056 121.223 -0.137 0.000 2.318 220 L HA 0.662 5.002 4.340 -0.000 0.000 0.277 220 L C -1.464 175.282 176.870 -0.206 0.000 1.008 220 L CA -1.390 53.287 54.840 -0.271 0.000 0.846 220 L CB 0.956 42.762 42.059 -0.422 0.000 1.220 220 L HN 0.463 nan 8.230 nan 0.000 0.423 221 W N 7.323 128.292 121.300 -0.550 0.000 2.406 221 W HA 0.522 5.182 4.660 -0.000 0.000 0.308 221 W C -1.101 175.149 176.519 -0.449 0.000 0.965 221 W CA -1.193 55.711 57.345 -0.735 0.000 1.589 221 W CB 0.607 29.548 29.460 -0.865 0.000 1.417 221 W HN 0.638 nan 8.180 nan 0.000 0.415 222 K N 3.705 124.045 120.400 -0.100 0.000 2.656 222 K HA 0.497 4.816 4.320 -0.000 0.000 0.253 222 K C 0.171 176.482 176.600 -0.482 0.000 1.002 222 K CA -0.440 55.644 56.287 -0.339 0.000 0.880 222 K CB 0.835 33.083 32.500 -0.420 0.000 1.232 222 K HN 0.459 nan 8.250 nan 0.000 0.456 223 G N 3.381 111.797 108.800 -0.641 0.000 2.537 223 G HA2 0.227 4.187 3.960 -0.000 0.000 0.273 223 G HA3 0.227 4.187 3.960 -0.000 0.000 0.273 223 G C -1.865 172.724 174.900 -0.518 0.000 1.189 223 G CA -1.459 42.999 45.100 -1.069 0.000 0.881 223 G HN 0.391 nan 8.290 nan 0.000 0.535 224 P HA -0.184 nan 4.420 nan 0.000 0.216 224 P C 2.193 179.445 177.300 -0.079 0.000 1.153 224 P CA 2.168 65.156 63.100 -0.188 0.000 0.858 224 P CB 0.086 31.665 31.700 -0.202 0.000 0.789 225 S N -1.026 114.599 115.700 -0.125 0.000 2.595 225 S HA -0.099 4.370 4.470 -0.000 0.000 0.235 225 S C 1.452 175.949 174.600 -0.172 0.000 0.974 225 S CA 0.769 58.902 58.200 -0.111 0.000 0.942 225 S CB -1.027 62.127 63.200 -0.076 0.000 0.766 225 S HN 0.288 nan 8.310 nan 0.000 0.536 226 E N -0.430 119.609 120.200 -0.268 0.000 2.479 226 E HA 0.154 4.504 4.350 -0.000 0.000 0.193 226 E C -0.727 175.558 176.600 -0.526 0.000 1.049 226 E CA -0.110 56.049 56.400 -0.403 0.000 0.870 226 E CB 0.148 29.532 29.700 -0.526 0.000 0.944 226 E HN 0.629 nan 8.360 nan 0.000 0.492 227 Y N 0.983 121.101 120.300 -0.303 0.000 2.335 227 Y HA 0.237 4.786 4.550 -0.000 0.000 0.323 227 Y C -2.013 173.650 175.900 -0.394 0.000 1.224 227 Y CA -2.965 54.923 58.100 -0.353 0.000 1.241 227 Y CB 0.252 38.468 38.460 -0.407 0.000 1.235 227 Y HN -0.119 nan 8.280 nan 0.000 0.492 228 P HA 0.020 nan 4.420 nan 0.000 0.268 228 P C -0.179 176.745 177.300 -0.628 0.000 1.208 228 P CA 0.346 63.038 63.100 -0.680 0.000 0.777 228 P CB 0.645 31.484 31.700 -1.436 0.000 0.875 229 N N 1.077 119.518 118.700 -0.433 0.000 2.272 229 N HA -0.144 4.596 4.740 -0.000 0.000 0.185 229 N C 1.206 176.669 175.510 -0.077 0.000 1.014 229 N CA 0.945 53.884 53.050 -0.185 0.000 0.870 229 N CB -0.208 38.246 38.487 -0.055 0.000 0.975 229 N HN 0.665 nan 8.380 nan 0.000 0.433 230 W N 0.030 121.354 121.300 0.039 0.000 3.003 230 W HA 0.239 4.899 4.660 -0.000 0.000 0.257 230 W C 0.056 176.617 176.519 0.070 0.000 1.308 230 W CA -0.441 56.935 57.345 0.050 0.000 1.529 230 W CB -0.445 29.041 29.460 0.043 0.000 1.115 230 W HN -0.110 nan 8.180 nan 0.000 0.659 231 D N 2.279 122.578 120.400 -0.169 0.000 2.345 231 D HA -0.089 4.551 4.640 -0.000 0.000 0.247 231 D C 1.620 177.891 176.300 -0.047 0.000 1.108 231 D CA -0.271 53.671 54.000 -0.097 0.000 0.894 231 D CB 0.747 41.283 40.800 -0.440 0.000 1.203 231 D HN 0.240 nan 8.370 nan 0.000 0.430 232 W N 4.731 126.026 121.300 -0.008 0.000 2.392 232 W HA -0.084 4.576 4.660 -0.000 0.000 0.279 232 W C 1.190 177.635 176.519 -0.125 0.000 1.225 232 W CA -0.040 57.284 57.345 -0.036 0.000 1.233 232 W CB -0.657 28.797 29.460 -0.010 0.000 1.122 232 W HN 0.392 nan 8.180 nan 0.000 0.561 233 R N 0.986 120.850 120.500 -1.060 0.000 2.189 233 R HA -0.120 4.219 4.340 -0.000 0.000 0.223 233 R C 2.162 178.068 176.300 -0.657 0.000 1.092 233 R CA 1.161 56.496 56.100 -1.276 0.000 0.989 233 R CB -0.640 28.392 30.300 -2.113 0.000 0.876 233 R HN 0.233 nan 8.270 nan 0.000 0.457 234 N N 0.661 119.131 118.700 -0.383 0.000 2.381 234 N HA -0.117 4.623 4.740 -0.000 0.000 0.182 234 N C 0.736 176.183 175.510 -0.103 0.000 1.025 234 N CA 1.671 54.622 53.050 -0.165 0.000 0.888 234 N CB 0.273 38.678 38.487 -0.138 0.000 0.965 234 N HN 0.249 nan 8.380 nan 0.000 0.438 235 T N -3.206 111.302 114.554 -0.076 0.000 3.040 235 T HA 0.520 4.870 4.350 -0.000 0.000 0.266 235 T C 0.637 175.360 174.700 0.038 0.000 1.005 235 T CA -0.347 61.756 62.100 0.005 0.000 0.906 235 T CB 0.498 69.397 68.868 0.052 0.000 1.082 235 T HN 0.237 nan 8.240 nan 0.000 0.531 236 A N 2.192 125.009 122.820 -0.004 0.000 2.280 236 A HA 0.727 5.047 4.320 -0.000 0.000 0.268 236 A C 0.768 178.391 177.584 0.066 0.000 1.111 236 A CA -0.385 51.703 52.037 0.084 0.000 0.814 236 A CB 0.279 19.305 19.000 0.043 0.000 1.093 236 A HN 0.624 nan 8.150 nan 0.000 0.498 237 S N -1.677 114.117 115.700 0.157 0.000 2.669 237 S HA 0.272 4.742 4.470 -0.000 0.000 0.270 237 S C 0.362 175.113 174.600 0.251 0.000 1.225 237 S CA -0.331 58.003 58.200 0.223 0.000 0.991 237 S CB 0.212 63.557 63.200 0.241 0.000 0.987 237 S HN 0.685 nan 8.310 nan 0.000 0.552 238 W N 0.694 122.091 121.300 0.163 0.000 2.363 238 W HA -0.040 4.620 4.660 -0.000 0.000 0.296 238 W C 2.818 179.476 176.519 0.232 0.000 1.212 238 W CA 1.131 58.594 57.345 0.197 0.000 1.260 238 W CB -0.568 29.028 29.460 0.226 0.000 1.131 238 W HN 0.759 nan 8.180 nan 0.000 0.530 239 Q N -0.067 120.028 119.800 0.492 0.000 2.061 239 Q HA -0.280 4.060 4.340 -0.000 0.000 0.204 239 Q C 2.125 178.435 176.000 0.517 0.000 0.984 239 Q CA 1.888 57.981 55.803 0.483 0.000 0.846 239 Q CB -0.480 28.543 28.738 0.475 0.000 0.902 239 Q HN 0.487 nan 8.270 nan 0.000 0.421 240 Q N 0.078 120.176 119.800 0.496 0.000 2.079 240 Q HA -0.128 4.212 4.340 -0.000 0.000 0.200 240 Q C 2.120 178.320 176.000 0.334 0.000 0.974 240 Q CA 1.060 57.172 55.803 0.515 0.000 0.840 240 Q CB -0.078 28.989 28.738 0.550 0.000 0.898 240 Q HN 0.410 nan 8.270 nan 0.000 0.430 241 I N 1.107 121.777 120.570 0.167 0.000 2.142 241 I HA -0.282 3.888 4.170 -0.000 0.000 0.240 241 I C 2.496 178.695 176.117 0.137 0.000 1.078 241 I CA 1.268 62.564 61.300 -0.007 0.000 1.343 241 I CB -0.545 37.364 38.000 -0.152 0.000 1.046 241 I HN 0.294 nan 8.210 nan 0.000 0.405 242 I N -0.420 120.284 120.570 0.222 0.000 2.315 242 I HA -0.229 3.940 4.170 -0.000 0.000 0.248 242 I C 2.551 178.807 176.117 0.232 0.000 1.117 242 I CA 1.509 62.968 61.300 0.265 0.000 1.404 242 I CB -0.457 37.737 38.000 0.323 0.000 1.071 242 I HN 0.056 nan 8.210 nan 0.000 0.419 243 K N 1.870 122.339 120.400 0.116 0.000 2.063 243 K HA -0.277 4.043 4.320 -0.000 0.000 0.208 243 K C 1.723 178.263 176.600 -0.099 0.000 1.048 243 K CA 2.354 58.558 56.287 -0.139 0.000 0.928 243 K CB -0.645 31.485 32.500 -0.617 0.000 0.713 243 K HN 0.572 nan 8.250 nan 0.000 0.442 244 D N -1.138 119.286 120.400 0.039 0.000 2.097 244 D HA -0.197 4.443 4.640 -0.000 0.000 0.195 244 D C 1.744 178.090 176.300 0.076 0.000 0.989 244 D CA 1.531 55.588 54.000 0.096 0.000 0.827 244 D CB -0.307 40.673 40.800 0.300 0.000 0.966 244 D HN 0.436 nan 8.370 nan 0.000 0.456 245 W N 0.746 122.045 121.300 -0.002 0.000 2.335 245 W HA -0.203 4.457 4.660 -0.000 0.000 0.311 245 W C 2.674 179.168 176.519 -0.040 0.000 1.213 245 W CA 2.193 59.529 57.345 -0.015 0.000 1.274 245 W CB -0.799 28.658 29.460 -0.004 0.000 1.148 245 W HN -0.014 nan 8.180 nan 0.000 0.498 246 S N 0.124 115.883 115.700 0.099 0.000 2.368 246 S HA -0.225 4.245 4.470 -0.000 0.000 0.225 246 S C 1.561 176.000 174.600 -0.268 0.000 1.030 246 S CA 1.985 60.134 58.200 -0.086 0.000 0.999 246 S CB -0.701 62.564 63.200 0.108 0.000 0.844 246 S HN 0.270 nan 8.310 nan 0.000 0.459 247 D N 0.859 121.126 120.400 -0.222 0.000 2.149 247 D HA -0.066 4.573 4.640 -0.000 0.000 0.198 247 D C 2.255 178.409 176.300 -0.242 0.000 0.990 247 D CA 1.087 54.959 54.000 -0.214 0.000 0.839 247 D CB -0.215 40.481 40.800 -0.172 0.000 0.948 247 D HN 0.489 nan 8.370 nan 0.000 0.460 248 R N 0.124 120.437 120.500 -0.311 0.000 2.100 248 R HA 0.206 4.546 4.340 -0.000 0.000 0.220 248 R C 2.107 178.133 176.300 -0.457 0.000 1.091 248 R CA 0.967 56.866 56.100 -0.336 0.000 0.986 248 R CB 0.005 30.120 30.300 -0.309 0.000 0.888 248 R HN 0.050 nan 8.270 nan 0.000 0.444 249 A N 0.659 123.031 122.820 -0.747 0.000 2.081 249 A HA 0.037 4.357 4.320 -0.000 0.000 0.214 249 A C 0.320 177.634 177.584 -0.449 0.000 1.158 249 A CA 0.258 51.835 52.037 -0.766 0.000 0.724 249 A CB 0.297 18.375 19.000 -1.537 0.000 0.826 249 A HN 0.070 nan 8.150 nan 0.000 0.463 250 K N -1.689 118.483 120.400 -0.379 0.000 3.129 250 K HA -0.154 4.166 4.320 -0.000 0.000 0.273 250 K C -0.753 175.739 176.600 -0.180 0.000 1.123 250 K CA 0.835 56.983 56.287 -0.231 0.000 0.800 250 K CB -3.057 29.344 32.500 -0.165 0.000 1.238 250 K HN 0.526 nan 8.250 nan 0.000 0.492 251 c N -0.102 118.385 118.600 -0.188 0.000 2.626 251 c HA 0.458 5.028 4.570 -0.000 0.000 0.310 251 c C -2.066 172.044 174.090 0.032 0.000 1.191 251 c CA -1.643 54.645 56.329 -0.067 0.000 1.517 251 c CB 1.895 44.463 42.510 0.097 0.000 2.102 251 c HN 0.119 nan 8.230 nan 0.000 0.479 252 P HA 0.166 nan 4.420 nan 0.000 0.269 252 P C -0.846 176.501 177.300 0.079 0.000 1.211 252 P CA 0.132 63.233 63.100 0.001 0.000 0.781 252 P CB 0.480 32.127 31.700 -0.090 0.000 0.877 253 V N 3.084 123.051 119.914 0.089 0.000 2.789 253 V HA 0.428 4.548 4.120 -0.000 0.000 0.311 253 V C -0.939 175.192 176.094 0.062 0.000 1.073 253 V CA -0.950 61.395 62.300 0.075 0.000 0.921 253 V CB 1.001 32.983 31.823 0.265 0.000 1.009 253 V HN 0.226 nan 8.190 nan 0.000 0.426 254 F N 3.670 123.702 119.950 0.137 0.000 2.578 254 F HA 0.176 4.703 4.527 -0.000 0.000 0.376 254 F C 1.028 177.016 175.800 0.314 0.000 1.085 254 F CA 0.282 58.394 58.000 0.187 0.000 1.260 254 F CB 0.276 39.320 39.000 0.074 0.000 1.095 254 F HN 0.512 nan 8.300 nan 0.000 0.573 255 D N 4.014 124.698 120.400 0.474 0.000 2.470 255 D HA 0.016 4.656 4.640 -0.000 0.000 0.226 255 D C 0.625 177.037 176.300 0.188 0.000 1.196 255 D CA 0.252 54.438 54.000 0.308 0.000 0.979 255 D CB -0.401 40.517 40.800 0.196 0.000 1.059 255 D HN 0.367 nan 8.370 nan 0.000 0.515 256 F N 1.423 121.552 119.950 0.299 0.000 2.710 256 F HA 0.099 4.626 4.527 -0.000 0.000 0.298 256 F C 2.258 178.037 175.800 -0.036 0.000 1.137 256 F CA 0.304 58.415 58.000 0.185 0.000 1.444 256 F CB 0.240 39.468 39.000 0.379 0.000 1.111 256 F HN 0.447 nan 8.300 nan 0.000 0.580 257 A N -0.184 122.773 122.820 0.229 0.000 1.872 257 A HA -0.131 4.189 4.320 -0.000 0.000 0.214 257 A C 2.041 179.560 177.584 -0.107 0.000 1.187 257 A CA 1.314 53.423 52.037 0.120 0.000 0.614 257 A CB -0.905 18.267 19.000 0.286 0.000 0.826 257 A HN 0.312 nan 8.150 nan 0.000 0.442 258 L N -0.249 120.900 121.223 -0.124 0.000 2.056 258 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 258 L C 2.226 178.763 176.870 -0.555 0.000 1.078 258 L CA 2.635 57.314 54.840 -0.267 0.000 0.749 258 L CB -0.535 41.409 42.059 -0.193 0.000 0.901 258 L HN 0.317 nan 8.230 nan 0.000 0.433 259 K N 0.059 120.034 120.400 -0.708 0.000 2.032 259 K HA -0.225 4.095 4.320 -0.000 0.000 0.209 259 K C 2.187 178.166 176.600 -1.035 0.000 1.048 259 K CA 1.778 57.456 56.287 -1.015 0.000 0.927 259 K CB -0.523 31.235 32.500 -1.237 0.000 0.712 259 K HN 0.441 nan 8.250 nan 0.000 0.441 260 E N 0.316 119.997 120.200 -0.866 0.000 2.110 260 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 260 E C 1.774 178.083 176.600 -0.485 0.000 0.988 260 E CA 0.929 56.872 56.400 -0.762 0.000 0.804 260 E CB 0.061 29.256 29.700 -0.843 0.000 0.745 260 E HN 0.159 nan 8.360 nan 0.000 0.458 261 R N -0.081 120.184 120.500 -0.391 0.000 2.075 261 R HA 0.012 4.352 4.340 -0.000 0.000 0.232 261 R C 2.472 178.650 176.300 -0.204 0.000 1.126 261 R CA 0.984 56.971 56.100 -0.189 0.000 0.963 261 R CB -0.667 29.590 30.300 -0.071 0.000 0.858 261 R HN 0.335 nan 8.270 nan 0.000 0.435 262 M N 0.643 119.917 119.600 -0.543 0.000 2.159 262 M HA -0.172 4.308 4.480 -0.000 0.000 0.263 262 M C 1.975 178.051 176.300 -0.373 0.000 1.063 262 M CA 1.573 56.484 55.300 -0.647 0.000 1.110 262 M CB -0.081 31.899 32.600 -1.032 0.000 1.374 262 M HN 0.012 nan 8.290 nan 0.000 0.411 263 Q N -0.493 119.002 119.800 -0.509 0.000 2.204 263 Q HA 0.025 4.365 4.340 -0.000 0.000 0.198 263 Q C 0.960 176.885 176.000 -0.125 0.000 0.946 263 Q CA 1.208 56.768 55.803 -0.405 0.000 0.859 263 Q CB -0.253 27.988 28.738 -0.827 0.000 0.946 263 Q HN 0.669 nan 8.270 nan 0.000 0.474 264 N N -0.281 118.366 118.700 -0.088 0.000 2.348 264 N HA 0.126 4.866 4.740 -0.000 0.000 0.183 264 N C 0.699 176.229 175.510 0.032 0.000 1.094 264 N CA 0.278 53.345 53.050 0.027 0.000 0.885 264 N CB 0.829 39.367 38.487 0.085 0.000 1.065 264 N HN 0.060 nan 8.380 nan 0.000 0.472 265 G N 0.152 108.972 108.800 0.034 0.000 2.795 265 G HA2 0.458 4.418 3.960 -0.000 0.000 0.267 265 G HA3 0.458 4.418 3.960 -0.000 0.000 0.267 265 G C -0.277 174.656 174.900 0.055 0.000 1.362 265 G CA -0.423 44.709 45.100 0.054 0.000 1.048 265 G HN 0.158 nan 8.290 nan 0.000 0.547 266 S N -1.519 114.181 115.700 0.000 0.000 2.730 266 S HA 0.322 4.792 4.470 -0.000 0.000 0.284 266 S C 1.468 175.899 174.600 -0.281 0.000 1.153 266 S CA -0.465 57.677 58.200 -0.096 0.000 0.995 266 S CB 1.435 64.569 63.200 -0.110 0.000 1.058 266 S HN 0.594 nan 8.310 nan 0.000 0.552 267 I N 0.482 120.715 120.570 -0.563 0.000 2.454 267 I HA -0.097 4.073 4.170 -0.000 0.000 0.254 267 I C 2.355 177.884 176.117 -0.979 0.000 1.156 267 I CA 1.459 61.931 61.300 -1.380 0.000 1.433 267 I CB -0.643 36.644 38.000 -1.188 0.000 1.082 267 I HN 0.845 nan 8.210 nan 0.000 0.432 268 A N -0.018 122.501 122.820 -0.502 0.000 2.015 268 A HA -0.193 4.126 4.320 -0.000 0.000 0.219 268 A C 1.743 179.123 177.584 -0.340 0.000 1.163 268 A CA 1.736 53.564 52.037 -0.348 0.000 0.646 268 A CB -0.481 18.395 19.000 -0.206 0.000 0.806 268 A HN 0.477 nan 8.150 nan 0.000 0.448 269 D N -1.391 118.867 120.400 -0.236 0.000 2.363 269 D HA -0.076 4.564 4.640 -0.000 0.000 0.226 269 D C 0.928 177.184 176.300 -0.073 0.000 1.020 269 D CA 0.180 54.117 54.000 -0.104 0.000 0.892 269 D CB -0.259 40.594 40.800 0.087 0.000 0.900 269 D HN 0.651 nan 8.370 nan 0.000 0.531 270 W N 2.178 123.243 121.300 -0.392 0.000 2.468 270 W HA -0.092 4.568 4.660 -0.000 0.000 0.262 270 W C 1.989 178.227 176.519 -0.469 0.000 1.241 270 W CA 0.323 57.412 57.345 -0.427 0.000 1.232 270 W CB -0.493 28.619 29.460 -0.580 0.000 1.124 270 W HN 0.204 nan 8.180 nan 0.000 0.597 271 K N -0.543 119.536 120.400 -0.535 0.000 2.519 271 K HA -0.145 4.174 4.320 -0.000 0.000 0.196 271 K C 0.538 176.777 176.600 -0.602 0.000 1.041 271 K CA 1.535 57.247 56.287 -0.959 0.000 0.954 271 K CB -0.825 30.521 32.500 -1.924 0.000 0.774 271 K HN 0.226 nan 8.250 nan 0.000 0.480 272 H N 0.301 119.291 119.070 -0.133 0.000 2.505 272 H HA 0.241 4.797 4.556 -0.000 0.000 0.289 272 H C 0.726 176.075 175.328 0.036 0.000 1.052 272 H CA -0.426 55.599 56.048 -0.039 0.000 1.156 272 H CB 0.690 30.434 29.762 -0.030 0.000 1.507 272 H HN 0.350 nan 8.280 nan 0.000 0.548 273 G N 0.082 108.954 108.800 0.120 0.000 2.562 273 G HA2 0.142 4.102 3.960 -0.000 0.000 0.275 273 G HA3 0.142 4.102 3.960 -0.000 0.000 0.275 273 G C 0.902 175.930 174.900 0.214 0.000 1.196 273 G CA -0.536 44.645 45.100 0.135 0.000 0.908 273 G HN 0.282 nan 8.290 nan 0.000 0.524 274 L N 0.717 122.087 121.223 0.245 0.000 2.079 274 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 274 L C 2.519 179.564 176.870 0.291 0.000 1.081 274 L CA 2.379 57.408 54.840 0.315 0.000 0.752 274 L CB -0.583 41.670 42.059 0.323 0.000 0.896 274 L HN 0.736 nan 8.230 nan 0.000 0.433 275 N N -0.516 118.330 118.700 0.242 0.000 2.520 275 N HA -0.083 4.657 4.740 -0.000 0.000 0.185 275 N C 1.469 177.135 175.510 0.260 0.000 1.068 275 N CA 1.252 54.435 53.050 0.222 0.000 0.911 275 N CB -0.536 38.045 38.487 0.156 0.000 0.961 275 N HN 0.446 nan 8.380 nan 0.000 0.446 276 G N -0.323 108.665 108.800 0.313 0.000 3.126 276 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.224 276 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.224 276 G C 0.219 175.321 174.900 0.337 0.000 1.142 276 G CA -0.570 44.783 45.100 0.423 0.000 0.759 276 G HN 0.412 nan 8.290 nan 0.000 0.550 277 N N 1.589 120.445 118.700 0.260 0.000 2.411 277 N HA 0.116 4.856 4.740 -0.000 0.000 0.261 277 N C -0.714 174.892 175.510 0.160 0.000 1.248 277 N CA -1.000 52.163 53.050 0.189 0.000 0.885 277 N CB 1.622 40.253 38.487 0.241 0.000 1.062 277 N HN -0.094 nan 8.380 nan 0.000 0.471 278 P HA -0.140 nan 4.420 nan 0.000 0.221 278 P C -0.343 176.999 177.300 0.069 0.000 1.145 278 P CA 1.076 64.222 63.100 0.076 0.000 0.795 278 P CB 0.104 31.828 31.700 0.041 0.000 0.775 279 D N 0.492 120.930 120.400 0.062 0.000 2.249 279 D HA 0.087 4.727 4.640 -0.000 0.000 0.246 279 D C -1.366 175.064 176.300 0.217 0.000 1.114 279 D CA -2.535 51.539 54.000 0.122 0.000 0.854 279 D CB 1.476 42.335 40.800 0.099 0.000 1.132 279 D HN -0.015 nan 8.370 nan 0.000 0.461 280 P HA -0.106 nan 4.420 nan 0.000 0.220 280 P C 1.055 178.478 177.300 0.205 0.000 1.148 280 P CA 0.566 63.774 63.100 0.179 0.000 0.803 280 P CB 0.455 32.237 31.700 0.136 0.000 0.782 281 R N -1.447 119.186 120.500 0.222 0.000 2.189 281 R HA -0.083 4.257 4.340 -0.000 0.000 0.223 281 R C 2.053 178.451 176.300 0.163 0.000 1.092 281 R CA 0.977 57.175 56.100 0.163 0.000 0.989 281 R CB -1.029 29.353 30.300 0.138 0.000 0.876 281 R HN 0.364 nan 8.270 nan 0.000 0.457 282 W N 1.429 122.778 121.300 0.082 0.000 2.539 282 W HA 0.014 4.674 4.660 -0.000 0.000 0.299 282 W C 2.503 179.097 176.519 0.126 0.000 1.165 282 W CA 0.869 58.277 57.345 0.105 0.000 1.400 282 W CB -0.465 29.062 29.460 0.111 0.000 1.123 282 W HN 0.093 nan 8.180 nan 0.000 0.533 283 R N 1.410 122.130 120.500 0.367 0.000 2.115 283 R HA -0.125 4.215 4.340 -0.000 0.000 0.230 283 R C 1.615 178.051 176.300 0.228 0.000 1.111 283 R CA 1.821 58.087 56.100 0.276 0.000 0.976 283 R CB -1.305 29.139 30.300 0.240 0.000 0.870 283 R HN 0.380 nan 8.270 nan 0.000 0.445 284 E N 2.012 122.345 120.200 0.223 0.000 2.338 284 E HA -0.103 4.247 4.350 -0.000 0.000 0.197 284 E C 1.629 178.393 176.600 0.272 0.000 1.007 284 E CA 1.310 57.865 56.400 0.259 0.000 0.849 284 E CB 0.109 29.998 29.700 0.315 0.000 0.774 284 E HN 0.429 nan 8.360 nan 0.000 0.506 285 V N -2.072 117.950 119.914 0.180 0.000 3.647 285 V HA 0.460 4.580 4.120 -0.000 0.000 0.279 285 V C 0.937 177.124 176.094 0.155 0.000 1.314 285 V CA -0.094 62.289 62.300 0.139 0.000 1.125 285 V CB -0.084 31.762 31.823 0.040 0.000 0.907 285 V HN 0.296 nan 8.190 nan 0.000 0.434 286 A N 0.598 123.527 122.820 0.182 0.000 2.409 286 A HA 0.636 4.956 4.320 -0.000 0.000 0.262 286 A C -0.155 177.534 177.584 0.175 0.000 1.113 286 A CA -0.081 52.069 52.037 0.188 0.000 0.790 286 A CB 0.671 19.791 19.000 0.200 0.000 1.046 286 A HN 0.547 nan 8.150 nan 0.000 0.496 287 V N 4.059 124.073 119.914 0.167 0.000 2.304 287 V HA 0.324 4.444 4.120 -0.000 0.000 0.278 287 V C 0.663 176.952 176.094 0.325 0.000 1.018 287 V CA -0.092 62.304 62.300 0.160 0.000 0.814 287 V CB 1.020 32.793 31.823 -0.084 0.000 1.021 287 V HN 1.078 nan 8.190 nan 0.000 0.440 288 T N 2.680 117.396 114.554 0.270 0.000 2.904 288 T HA 0.784 5.133 4.350 -0.000 0.000 0.290 288 T C -0.607 174.299 174.700 0.343 0.000 1.018 288 T CA -0.317 61.917 62.100 0.223 0.000 1.075 288 T CB 1.306 70.203 68.868 0.048 0.000 0.986 288 T HN 0.709 nan 8.240 nan 0.000 0.523 289 F N 0.301 120.219 119.950 -0.053 0.000 2.713 289 F HA 0.645 5.172 4.527 -0.000 0.000 0.311 289 F C 0.230 175.858 175.800 -0.287 0.000 1.141 289 F CA -0.972 56.980 58.000 -0.081 0.000 0.939 289 F CB 0.947 39.935 39.000 -0.020 0.000 1.325 289 F HN 0.433 nan 8.300 nan 0.000 0.453 290 V N -1.059 118.658 119.914 -0.329 0.000 2.788 290 V HA 0.442 4.562 4.120 -0.000 0.000 0.241 290 V C -0.416 175.437 176.094 -0.401 0.000 1.083 290 V CA 1.403 63.350 62.300 -0.589 0.000 1.103 290 V CB 0.302 31.641 31.823 -0.807 0.000 0.800 290 V HN 0.808 nan 8.190 nan 0.000 0.476 291 D N -0.219 120.166 120.400 -0.025 0.000 2.599 291 D HA 0.374 5.014 4.640 -0.000 0.000 0.252 291 D C -1.103 175.128 176.300 -0.114 0.000 1.232 291 D CA -0.048 53.935 54.000 -0.027 0.000 0.819 291 D CB 2.156 42.923 40.800 -0.055 0.000 1.401 291 D HN 0.718 nan 8.370 nan 0.000 0.429 292 N N -1.416 117.089 118.700 -0.324 0.000 3.167 292 N HA 0.166 4.906 4.740 -0.000 0.000 0.323 292 N C 1.199 176.397 175.510 -0.520 0.000 1.478 292 N CA -0.546 52.227 53.050 -0.463 0.000 0.753 292 N CB 1.332 39.628 38.487 -0.317 0.000 1.721 292 N HN 0.394 nan 8.380 nan 0.000 0.618 293 H N -0.909 118.046 119.070 -0.192 0.000 2.489 293 H HA -0.068 4.488 4.556 -0.000 0.000 0.295 293 H C -0.065 175.270 175.328 0.012 0.000 1.082 293 H CA 1.439 57.554 56.048 0.111 0.000 1.295 293 H CB -0.202 29.753 29.762 0.322 0.000 1.380 293 H HN 0.529 nan 8.280 nan 0.000 0.548 294 D N 0.718 120.787 120.400 -0.552 0.000 2.320 294 D HA -0.078 4.562 4.640 -0.000 0.000 0.228 294 D C 2.498 178.742 176.300 -0.094 0.000 0.978 294 D CA 2.571 56.384 54.000 -0.311 0.000 0.905 294 D CB -0.360 40.381 40.800 -0.099 0.000 1.051 294 D HN 0.575 nan 8.370 nan 0.000 0.471 295 T N -1.336 113.192 114.554 -0.043 0.000 2.857 295 T HA 0.100 4.449 4.350 -0.000 0.000 0.266 295 T C 1.281 175.956 174.700 -0.041 0.000 1.048 295 T CA 0.905 63.042 62.100 0.062 0.000 1.139 295 T CB -0.367 68.536 68.868 0.058 0.000 0.874 295 T HN 0.054 nan 8.240 nan 0.000 0.455 296 G N -0.627 108.094 108.800 -0.133 0.000 2.537 296 G HA2 0.552 4.512 3.960 -0.000 0.000 0.297 296 G HA3 0.552 4.512 3.960 -0.000 0.000 0.297 296 G C -1.051 173.861 174.900 0.020 0.000 1.310 296 G CA -1.046 44.028 45.100 -0.043 0.000 1.027 296 G HN 0.327 nan 8.290 nan 0.000 0.505 297 Y N -0.793 119.705 120.300 0.329 0.000 2.295 297 Y HA 0.512 5.062 4.550 -0.000 0.000 0.331 297 Y C 0.935 177.205 175.900 0.617 0.000 1.311 297 Y CA 0.285 58.639 58.100 0.424 0.000 1.430 297 Y CB 1.598 40.221 38.460 0.272 0.000 1.339 297 Y HN 0.368 nan 8.280 nan 0.000 0.552 298 S N 1.061 117.185 115.700 0.707 0.000 2.541 298 S HA 0.412 4.881 4.470 -0.000 0.000 0.271 298 S C -2.895 171.911 174.600 0.343 0.000 1.133 298 S CA -1.400 57.080 58.200 0.466 0.000 0.876 298 S CB 2.023 65.511 63.200 0.480 0.000 1.105 298 S HN 0.249 nan 8.310 nan 0.000 0.470 299 P HA 0.404 nan 4.420 nan 0.000 0.269 299 P C 0.737 178.111 177.300 0.124 0.000 1.217 299 P CA 0.995 64.155 63.100 0.100 0.000 0.783 299 P CB 0.150 31.796 31.700 -0.089 0.000 0.898 300 G N 0.540 109.432 108.800 0.153 0.000 2.508 300 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.220 300 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.220 300 G C -0.599 174.405 174.900 0.173 0.000 1.287 300 G CA -0.575 44.615 45.100 0.150 0.000 0.916 300 G HN 0.696 nan 8.290 nan 0.000 0.574 301 Q N 1.215 121.111 119.800 0.160 0.000 2.362 301 Q HA 0.114 4.454 4.340 -0.000 0.000 0.305 301 Q C 1.186 177.313 176.000 0.212 0.000 1.120 301 Q CA 1.424 57.319 55.803 0.154 0.000 1.011 301 Q CB -0.835 27.970 28.738 0.111 0.000 1.048 301 Q HN 0.768 nan 8.270 nan 0.000 0.386 302 N N 2.719 121.537 118.700 0.197 0.000 2.863 302 N HA -0.266 4.473 4.740 -0.000 0.000 0.245 302 N C 0.473 176.210 175.510 0.377 0.000 1.001 302 N CA 0.293 53.492 53.050 0.249 0.000 0.901 302 N CB -1.319 37.303 38.487 0.225 0.000 1.124 302 N HN 0.946 nan 8.380 nan 0.000 0.582 303 G N -0.566 108.445 108.800 0.351 0.000 2.176 303 G HA2 0.126 4.086 3.960 -0.000 0.000 0.252 303 G HA3 0.126 4.086 3.960 -0.000 0.000 0.252 303 G C 0.955 176.197 174.900 0.569 0.000 1.024 303 G CA 0.756 46.140 45.100 0.474 0.000 0.755 303 G HN 1.526 nan 8.290 nan 0.000 0.507 304 G N -0.964 108.099 108.800 0.438 0.000 2.528 304 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.262 304 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.262 304 G C 0.772 175.702 174.900 0.051 0.000 1.200 304 G CA 1.143 46.492 45.100 0.415 0.000 0.951 304 G HN 1.115 nan 8.290 nan 0.000 0.566 305 Q N 0.102 119.731 119.800 -0.284 0.000 2.226 305 Q HA 0.165 4.505 4.340 -0.000 0.000 0.199 305 Q C 1.064 176.356 176.000 -1.180 0.000 0.945 305 Q CA 0.921 56.235 55.803 -0.815 0.000 0.861 305 Q CB 0.109 28.212 28.738 -1.058 0.000 0.953 305 Q HN 1.272 nan 8.270 nan 0.000 0.490 306 H N -0.850 117.907 119.070 -0.521 0.000 2.415 306 H HA -0.182 4.373 4.556 -0.000 0.000 0.323 306 H C 0.061 175.208 175.328 -0.300 0.000 1.035 306 H CA 0.777 56.485 56.048 -0.568 0.000 1.098 306 H CB -2.030 26.999 29.762 -1.222 0.000 1.575 306 H HN 0.337 nan 8.280 nan 0.000 0.387 307 H N -1.271 117.776 119.070 -0.038 0.000 2.470 307 H HA -0.012 4.544 4.556 -0.000 0.000 0.289 307 H C 0.384 175.899 175.328 0.311 0.000 1.033 307 H CA 1.498 57.609 56.048 0.105 0.000 1.331 307 H CB 0.231 30.115 29.762 0.203 0.000 1.414 307 H HN 0.739 nan 8.280 nan 0.000 0.545 308 W N 0.775 122.180 121.300 0.175 0.000 0.885 308 W HA 0.523 5.183 4.660 -0.000 0.000 0.320 308 W C -0.867 175.653 176.519 0.003 0.000 0.884 308 W CA -1.565 55.846 57.345 0.111 0.000 1.281 308 W CB -0.371 29.189 29.460 0.167 0.000 1.324 308 W HN -0.036 nan 8.180 nan 0.000 0.495 309 A N 2.107 125.016 122.820 0.148 0.000 2.440 309 A HA 0.470 4.790 4.320 -0.000 0.000 0.251 309 A C -0.528 177.069 177.584 0.021 0.000 1.089 309 A CA -0.233 51.845 52.037 0.069 0.000 0.779 309 A CB 0.556 19.619 19.000 0.105 0.000 1.022 309 A HN 0.499 nan 8.150 nan 0.000 0.492 310 L N 2.762 123.968 121.223 -0.028 0.000 2.319 310 L HA 0.296 4.635 4.340 -0.000 0.000 0.280 310 L C 0.809 177.685 176.870 0.011 0.000 1.099 310 L CA 0.005 54.793 54.840 -0.086 0.000 0.828 310 L CB 0.834 42.786 42.059 -0.179 0.000 1.150 310 L HN 0.839 nan 8.230 nan 0.000 0.442 311 Q N 2.071 121.874 119.800 0.006 0.000 2.386 311 Q HA 0.035 4.375 4.340 -0.000 0.000 0.282 311 Q C 0.405 176.407 176.000 0.003 0.000 1.050 311 Q CA 0.213 56.027 55.803 0.018 0.000 0.918 311 Q CB 0.365 29.111 28.738 0.014 0.000 1.266 311 Q HN 0.762 nan 8.270 nan 0.000 0.423 312 D N 2.914 123.311 120.400 -0.006 0.000 2.221 312 D HA -0.158 4.482 4.640 -0.000 0.000 0.204 312 D C 1.559 177.867 176.300 0.013 0.000 0.982 312 D CA 1.431 55.435 54.000 0.007 0.000 0.857 312 D CB -0.694 40.104 40.800 -0.003 0.000 0.934 312 D HN 0.761 nan 8.370 nan 0.000 0.475 313 G N -0.158 108.644 108.800 0.003 0.000 2.625 313 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.214 313 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.214 313 G C 1.487 176.390 174.900 0.006 0.000 1.132 313 G CA 0.266 45.367 45.100 0.001 0.000 0.782 313 G HN 0.382 nan 8.290 nan 0.000 0.538 314 L N -0.316 120.915 121.223 0.014 0.000 2.858 314 L HA 0.380 4.720 4.340 -0.000 0.000 0.251 314 L C 2.082 178.959 176.870 0.012 0.000 1.149 314 L CA -0.212 54.661 54.840 0.054 0.000 0.955 314 L CB 0.257 42.387 42.059 0.119 0.000 1.289 314 L HN 0.112 nan 8.230 nan 0.000 0.542 315 I N 0.056 120.585 120.570 -0.068 0.000 2.226 315 I HA -0.291 3.878 4.170 -0.000 0.000 0.245 315 I C 2.616 178.684 176.117 -0.082 0.000 1.100 315 I CA 1.483 62.667 61.300 -0.192 0.000 1.374 315 I CB -0.188 37.583 38.000 -0.383 0.000 1.057 315 I HN 0.277 nan 8.210 nan 0.000 0.413 316 R N 0.338 120.802 120.500 -0.060 0.000 2.073 316 R HA -0.192 4.147 4.340 -0.000 0.000 0.234 316 R C 2.359 178.804 176.300 0.242 0.000 1.134 316 R CA 1.399 57.475 56.100 -0.039 0.000 0.952 316 R CB -0.378 29.649 30.300 -0.454 0.000 0.850 316 R HN 0.352 nan 8.270 nan 0.000 0.433 317 Q N 0.436 120.341 119.800 0.174 0.000 2.061 317 Q HA -0.129 4.211 4.340 -0.000 0.000 0.204 317 Q C 2.122 178.370 176.000 0.413 0.000 0.984 317 Q CA 2.025 57.989 55.803 0.268 0.000 0.846 317 Q CB -0.375 28.477 28.738 0.190 0.000 0.902 317 Q HN 0.375 nan 8.270 nan 0.000 0.421 318 A N -0.466 122.515 122.820 0.269 0.000 1.877 318 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 318 A C 1.802 179.333 177.584 -0.088 0.000 1.186 318 A CA 1.458 53.458 52.037 -0.062 0.000 0.620 318 A CB -0.912 17.833 19.000 -0.425 0.000 0.822 318 A HN 0.412 nan 8.150 nan 0.000 0.443 319 Y N -0.140 120.210 120.300 0.082 0.000 2.200 319 Y HA -0.045 4.505 4.550 -0.000 0.000 0.290 319 Y C 2.932 178.889 175.900 0.095 0.000 1.137 319 Y CA 0.700 58.848 58.100 0.081 0.000 1.163 319 Y CB -0.642 37.899 38.460 0.136 0.000 0.988 319 Y HN 0.331 nan 8.280 nan 0.000 0.518 320 A N -0.779 122.249 122.820 0.346 0.000 1.908 320 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 320 A C 2.072 179.782 177.584 0.209 0.000 1.181 320 A CA 1.837 54.011 52.037 0.229 0.000 0.627 320 A CB -1.319 17.863 19.000 0.304 0.000 0.818 320 A HN 0.544 nan 8.150 nan 0.000 0.445 321 Y N 1.197 121.600 120.300 0.170 0.000 2.089 321 Y HA -0.195 4.354 4.550 -0.000 0.000 0.282 321 Y C 2.216 178.171 175.900 0.092 0.000 1.139 321 Y CA 1.800 60.001 58.100 0.169 0.000 1.123 321 Y CB -0.516 38.129 38.460 0.308 0.000 0.980 321 Y HN 0.422 nan 8.280 nan 0.000 0.493 322 I N -1.610 118.887 120.570 -0.122 0.000 2.286 322 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 322 I C 1.824 177.878 176.117 -0.105 0.000 1.115 322 I CA 1.719 62.906 61.300 -0.188 0.000 1.392 322 I CB -0.662 37.268 38.000 -0.117 0.000 1.065 322 I HN 0.214 nan 8.210 nan 0.000 0.418 323 L N 1.207 122.416 121.223 -0.023 0.000 2.395 323 L HA -0.028 4.312 4.340 -0.000 0.000 0.218 323 L C 2.370 179.203 176.870 -0.061 0.000 1.130 323 L CA 1.448 56.277 54.840 -0.019 0.000 0.826 323 L CB -0.511 41.548 42.059 0.000 0.000 0.941 323 L HN 0.539 nan 8.230 nan 0.000 0.451 324 T N -4.919 109.584 114.554 -0.084 0.000 3.054 324 T HA 0.136 4.486 4.350 -0.000 0.000 0.255 324 T C 0.728 175.364 174.700 -0.107 0.000 1.035 324 T CA 0.056 62.114 62.100 -0.071 0.000 0.941 324 T CB 0.113 68.967 68.868 -0.024 0.000 1.026 324 T HN 0.214 nan 8.240 nan 0.000 0.533 325 S N 1.002 116.581 115.700 -0.202 0.000 2.739 325 S HA 0.793 5.263 4.470 -0.000 0.000 0.306 325 S C -3.051 171.480 174.600 -0.116 0.000 1.115 325 S CA -1.676 56.394 58.200 -0.217 0.000 0.985 325 S CB 1.422 64.315 63.200 -0.513 0.000 1.133 325 S HN 0.020 nan 8.310 nan 0.000 0.541 326 P HA 0.466 nan 4.420 nan 0.000 0.272 326 P C 0.779 178.102 177.300 0.038 0.000 1.248 326 P CA 1.023 64.134 63.100 0.019 0.000 0.799 326 P CB -0.452 31.287 31.700 0.064 0.000 0.997 327 G N -1.074 107.779 108.800 0.089 0.000 2.698 327 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.225 327 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.225 327 G C -1.054 173.905 174.900 0.100 0.000 1.345 327 G CA -0.518 44.654 45.100 0.121 0.000 0.871 327 G HN 0.609 nan 8.290 nan 0.000 0.540 328 T N 3.881 118.513 114.554 0.130 0.000 2.788 328 T HA 0.644 4.993 4.350 -0.000 0.000 0.296 328 T C -2.288 172.497 174.700 0.140 0.000 1.009 328 T CA -0.567 61.607 62.100 0.123 0.000 0.949 328 T CB 2.156 71.134 68.868 0.183 0.000 0.946 328 T HN 0.620 nan 8.240 nan 0.000 0.453 329 P HA 0.388 nan 4.420 nan 0.000 0.279 329 P C -0.964 176.482 177.300 0.243 0.000 1.239 329 P CA -0.460 62.740 63.100 0.166 0.000 0.789 329 P CB 1.050 32.824 31.700 0.124 0.000 0.933 330 V N 3.730 123.841 119.914 0.328 0.000 2.444 330 V HA 0.235 4.355 4.120 -0.000 0.000 0.294 330 V C 0.243 176.606 176.094 0.448 0.000 1.022 330 V CA -0.782 61.764 62.300 0.410 0.000 0.850 330 V CB 2.101 34.254 31.823 0.549 0.000 0.992 330 V HN 0.263 nan 8.190 nan 0.000 0.426 331 V N 5.027 125.195 119.914 0.424 0.000 2.394 331 V HA 0.321 4.441 4.120 -0.000 0.000 0.282 331 V C -0.506 175.812 176.094 0.374 0.000 1.031 331 V CA -0.742 61.831 62.300 0.455 0.000 0.881 331 V CB 1.398 33.448 31.823 0.377 0.000 0.982 331 V HN 0.738 nan 8.190 nan 0.000 0.451 332 Y N 4.499 125.009 120.300 0.351 0.000 2.377 332 Y HA 0.069 4.619 4.550 -0.000 0.000 0.330 332 Y C 0.941 176.914 175.900 0.122 0.000 1.108 332 Y CA -0.950 57.287 58.100 0.228 0.000 1.308 332 Y CB 0.595 39.260 38.460 0.343 0.000 1.216 332 Y HN 0.851 nan 8.280 nan 0.000 0.518 333 W N 5.151 126.169 121.300 -0.470 0.000 2.290 333 W HA -0.329 4.331 4.660 -0.000 0.000 0.323 333 W C 0.958 177.194 176.519 -0.473 0.000 1.260 333 W CA 2.647 59.768 57.345 -0.373 0.000 1.266 333 W CB -0.205 29.082 29.460 -0.289 0.000 1.149 333 W HN 0.679 nan 8.180 nan 0.000 0.482 334 D N -1.175 118.723 120.400 -0.837 0.000 2.149 334 D HA -0.199 4.441 4.640 -0.000 0.000 0.198 334 D C 1.995 177.799 176.300 -0.826 0.000 0.990 334 D CA 1.587 54.908 54.000 -1.130 0.000 0.839 334 D CB -0.888 38.673 40.800 -2.065 0.000 0.948 334 D HN 0.316 nan 8.370 nan 0.000 0.460 335 H N -0.561 118.403 119.070 -0.177 0.000 2.357 335 H HA -0.057 4.499 4.556 -0.000 0.000 0.301 335 H C 2.086 177.435 175.328 0.036 0.000 1.082 335 H CA 1.025 57.247 56.048 0.289 0.000 1.342 335 H CB -0.235 29.721 29.762 0.323 0.000 1.389 335 H HN 0.160 nan 8.280 nan 0.000 0.511 336 M N 0.156 119.649 119.600 -0.179 0.000 2.064 336 M HA -0.164 4.316 4.480 -0.000 0.000 0.260 336 M C 1.275 177.143 176.300 -0.720 0.000 1.073 336 M CA 1.768 56.746 55.300 -0.537 0.000 1.124 336 M CB -0.207 31.910 32.600 -0.805 0.000 1.326 336 M HN 0.094 nan 8.290 nan 0.000 0.410 337 Y N -1.095 118.899 120.300 -0.509 0.000 2.458 337 Y HA 0.198 4.748 4.550 -0.000 0.000 0.254 337 Y C 1.547 177.279 175.900 -0.281 0.000 1.120 337 Y CA -0.012 57.791 58.100 -0.497 0.000 1.282 337 Y CB -0.009 37.881 38.460 -0.949 0.000 1.109 337 Y HN 0.263 nan 8.280 nan 0.000 0.526 338 D N -2.033 118.248 120.400 -0.198 0.000 2.597 338 D HA -0.027 4.613 4.640 -0.000 0.000 0.261 338 D C 1.178 177.529 176.300 0.084 0.000 1.023 338 D CA 0.687 54.600 54.000 -0.146 0.000 0.927 338 D CB -0.115 40.362 40.800 -0.538 0.000 1.168 338 D HN 0.219 nan 8.370 nan 0.000 0.491 339 W N 1.080 122.413 121.300 0.055 0.000 3.290 339 W HA 0.402 5.062 4.660 -0.000 0.000 0.287 339 W C 1.102 177.515 176.519 -0.178 0.000 1.288 339 W CA 0.222 57.589 57.345 0.036 0.000 1.725 339 W CB -0.476 29.139 29.460 0.258 0.000 1.103 339 W HN 0.092 nan 8.180 nan 0.000 0.670 340 G N 0.094 108.902 108.800 0.014 0.000 2.147 340 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.244 340 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.244 340 G C 0.309 175.046 174.900 -0.272 0.000 1.005 340 G CA 0.424 45.434 45.100 -0.150 0.000 0.713 340 G HN 0.364 nan 8.290 nan 0.000 0.515 341 Y N 0.116 120.471 120.300 0.092 0.000 2.462 341 Y HA 0.317 4.867 4.550 -0.000 0.000 0.261 341 Y C 2.675 178.586 175.900 0.018 0.000 1.146 341 Y CA 0.659 58.813 58.100 0.091 0.000 1.283 341 Y CB -0.046 38.492 38.460 0.130 0.000 1.090 341 Y HN 0.239 nan 8.280 nan 0.000 0.526 342 G N 0.458 109.277 108.800 0.032 0.000 2.505 342 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.220 342 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.220 342 G C 1.224 176.091 174.900 -0.056 0.000 1.145 342 G CA 1.755 46.793 45.100 -0.102 0.000 0.761 342 G HN 0.275 nan 8.290 nan 0.000 0.571 343 D N -0.673 119.732 120.400 0.008 0.000 2.123 343 D HA -0.043 4.597 4.640 -0.000 0.000 0.200 343 D C 1.946 178.273 176.300 0.046 0.000 0.976 343 D CA 0.412 54.421 54.000 0.016 0.000 0.831 343 D CB -0.324 40.491 40.800 0.024 0.000 0.974 343 D HN 0.281 nan 8.370 nan 0.000 0.469 344 F N 1.005 120.934 119.950 -0.036 0.000 2.146 344 F HA -0.071 4.456 4.527 -0.000 0.000 0.298 344 F C 1.938 177.706 175.800 -0.054 0.000 1.096 344 F CA 1.131 59.121 58.000 -0.018 0.000 1.275 344 F CB -0.262 38.767 39.000 0.047 0.000 1.008 344 F HN -0.106 nan 8.300 nan 0.000 0.480 345 I N 0.239 120.714 120.570 -0.157 0.000 2.226 345 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 345 I C 2.560 178.498 176.117 -0.298 0.000 1.100 345 I CA 1.304 62.416 61.300 -0.313 0.000 1.374 345 I CB -0.516 37.300 38.000 -0.307 0.000 1.057 345 I HN 0.053 nan 8.210 nan 0.000 0.413 346 R N 0.500 120.866 120.500 -0.225 0.000 2.091 346 R HA -0.220 4.119 4.340 -0.000 0.000 0.238 346 R C 2.352 178.525 176.300 -0.211 0.000 1.136 346 R CA 1.618 57.589 56.100 -0.216 0.000 0.959 346 R CB -0.325 29.887 30.300 -0.147 0.000 0.856 346 R HN 0.508 nan 8.270 nan 0.000 0.437 347 Q N 0.287 119.962 119.800 -0.208 0.000 2.084 347 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 347 Q C 2.180 178.041 176.000 -0.233 0.000 0.978 347 Q CA 1.229 56.916 55.803 -0.193 0.000 0.844 347 Q CB -0.129 28.509 28.738 -0.166 0.000 0.898 347 Q HN 0.351 nan 8.270 nan 0.000 0.426 348 L N 0.188 121.212 121.223 -0.332 0.000 2.093 348 L HA -0.146 4.193 4.340 -0.000 0.000 0.208 348 L C 2.260 179.008 176.870 -0.203 0.000 1.085 348 L CA 0.757 55.425 54.840 -0.287 0.000 0.755 348 L CB -0.271 41.561 42.059 -0.379 0.000 0.904 348 L HN 0.244 nan 8.230 nan 0.000 0.435 349 I N -0.523 119.914 120.570 -0.222 0.000 2.286 349 I HA -0.319 3.850 4.170 -0.000 0.000 0.248 349 I C 2.552 178.568 176.117 -0.167 0.000 1.115 349 I CA 1.346 62.519 61.300 -0.212 0.000 1.392 349 I CB -0.171 37.638 38.000 -0.319 0.000 1.065 349 I HN 0.334 nan 8.210 nan 0.000 0.418 350 Q N -0.193 119.511 119.800 -0.160 0.000 2.079 350 Q HA -0.144 4.196 4.340 -0.000 0.000 0.200 350 Q C 2.415 178.359 176.000 -0.094 0.000 0.974 350 Q CA 1.331 57.062 55.803 -0.120 0.000 0.840 350 Q CB -0.100 28.574 28.738 -0.107 0.000 0.898 350 Q HN 0.334 nan 8.270 nan 0.000 0.430 351 V N 0.888 120.742 119.914 -0.101 0.000 2.295 351 V HA -0.301 3.819 4.120 -0.000 0.000 0.246 351 V C 2.357 178.415 176.094 -0.060 0.000 1.049 351 V CA 2.030 64.286 62.300 -0.073 0.000 1.024 351 V CB -0.535 31.238 31.823 -0.083 0.000 0.648 351 V HN 0.331 nan 8.190 nan 0.000 0.447 352 R N -0.184 120.272 120.500 -0.073 0.000 2.096 352 R HA -0.182 4.158 4.340 -0.000 0.000 0.240 352 R C 2.527 178.797 176.300 -0.050 0.000 1.139 352 R CA 1.724 57.789 56.100 -0.059 0.000 0.952 352 R CB -0.172 30.087 30.300 -0.068 0.000 0.854 352 R HN 0.429 nan 8.270 nan 0.000 0.436 353 R N -0.376 120.086 120.500 -0.063 0.000 2.090 353 R HA -0.024 4.315 4.340 -0.000 0.000 0.228 353 R C 2.240 178.515 176.300 -0.041 0.000 1.110 353 R CA 1.125 57.193 56.100 -0.055 0.000 0.973 353 R CB -0.299 29.959 30.300 -0.069 0.000 0.869 353 R HN 0.263 nan 8.270 nan 0.000 0.440 354 A N 1.304 124.100 122.820 -0.040 0.000 1.969 354 A HA -0.011 4.309 4.320 -0.000 0.000 0.218 354 A C 2.248 179.822 177.584 -0.017 0.000 1.169 354 A CA 1.548 53.568 52.037 -0.028 0.000 0.635 354 A CB -0.282 18.701 19.000 -0.027 0.000 0.810 354 A HN 0.348 nan 8.150 nan 0.000 0.445 355 A N -1.630 121.182 122.820 -0.013 0.000 2.123 355 A HA 0.405 4.725 4.320 -0.000 0.000 0.214 355 A C 1.764 179.346 177.584 -0.003 0.000 1.152 355 A CA 1.182 53.220 52.037 0.001 0.000 0.728 355 A CB -0.884 18.124 19.000 0.013 0.000 0.814 355 A HN 1.890 nan 8.150 nan 0.000 0.464 356 G N -0.586 108.206 108.800 -0.013 0.000 2.272 356 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.280 356 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.280 356 G C 0.038 174.932 174.900 -0.009 0.000 1.067 356 G CA 0.193 45.285 45.100 -0.013 0.000 0.902 356 G HN 0.730 nan 8.290 nan 0.000 0.500 357 V N 0.711 120.617 119.914 -0.013 0.000 2.649 357 V HA 0.672 4.791 4.120 -0.000 0.000 0.292 357 V C 0.945 177.029 176.094 -0.016 0.000 1.055 357 V CA 0.032 62.325 62.300 -0.011 0.000 1.023 357 V CB 1.066 32.880 31.823 -0.016 0.000 0.992 357 V HN 0.662 nan 8.190 nan 0.000 0.480 358 R N 3.118 123.613 120.500 -0.008 0.000 2.885 358 R HA 0.703 5.043 4.340 -0.000 0.000 0.260 358 R C 1.032 177.338 176.300 0.010 0.000 1.107 358 R CA -0.384 55.707 56.100 -0.016 0.000 0.978 358 R CB 1.068 31.352 30.300 -0.027 0.000 1.227 358 R HN 0.529 nan 8.270 nan 0.000 0.473 359 A N 1.009 123.832 122.820 0.005 0.000 1.927 359 A HA -0.256 4.064 4.320 -0.000 0.000 0.220 359 A C 1.291 178.950 177.584 0.125 0.000 1.185 359 A CA 2.402 54.485 52.037 0.076 0.000 0.639 359 A CB -0.807 18.247 19.000 0.090 0.000 0.820 359 A HN 0.846 nan 8.150 nan 0.000 0.451 360 D N -0.768 119.708 120.400 0.127 0.000 2.340 360 D HA 0.139 4.778 4.640 -0.000 0.000 0.217 360 D C 0.218 176.574 176.300 0.093 0.000 1.081 360 D CA 0.264 54.347 54.000 0.138 0.000 0.842 360 D CB -0.648 40.259 40.800 0.178 0.000 0.934 360 D HN 0.168 nan 8.370 nan 0.000 0.511 361 S N 0.416 116.153 115.700 0.063 0.000 2.558 361 S HA 0.369 4.838 4.470 -0.000 0.000 0.287 361 S C 0.546 175.171 174.600 0.042 0.000 1.321 361 S CA -0.150 58.075 58.200 0.043 0.000 1.048 361 S CB 0.644 63.858 63.200 0.023 0.000 0.844 361 S HN 0.528 nan 8.310 nan 0.000 0.512 362 A N 2.639 125.478 122.820 0.032 0.000 2.371 362 A HA 0.625 4.945 4.320 -0.000 0.000 0.257 362 A C -0.137 177.435 177.584 -0.020 0.000 1.089 362 A CA -0.371 51.678 52.037 0.020 0.000 0.794 362 A CB 0.058 19.071 19.000 0.021 0.000 1.029 362 A HN 0.833 nan 8.150 nan 0.000 0.488 363 I N 1.147 121.682 120.570 -0.058 0.000 2.569 363 I HA 0.477 4.647 4.170 -0.000 0.000 0.290 363 I C -0.715 175.212 176.117 -0.317 0.000 1.088 363 I CA -0.077 61.103 61.300 -0.201 0.000 1.047 363 I CB 2.007 39.875 38.000 -0.221 0.000 1.237 363 I HN 0.558 nan 8.210 nan 0.000 0.421 364 S N 6.526 121.977 115.700 -0.416 0.000 2.500 364 S HA 0.628 5.097 4.470 -0.000 0.000 0.301 364 S C -1.010 173.183 174.600 -0.679 0.000 1.092 364 S CA -0.383 57.568 58.200 -0.415 0.000 1.030 364 S CB 1.330 64.367 63.200 -0.271 0.000 1.031 364 S HN 0.377 nan 8.310 nan 0.000 0.483 365 F N 1.776 121.575 119.950 -0.252 0.000 2.427 365 F HA 0.390 4.917 4.527 -0.000 0.000 0.346 365 F C 0.382 175.975 175.800 -0.344 0.000 1.120 365 F CA -0.651 57.222 58.000 -0.212 0.000 1.033 365 F CB 0.924 39.862 39.000 -0.102 0.000 1.126 365 F HN 0.553 nan 8.300 nan 0.000 0.462 366 H N 0.736 119.927 119.070 0.201 0.000 2.581 366 H HA 0.231 4.787 4.556 -0.000 0.000 0.308 366 H C 0.868 176.313 175.328 0.195 0.000 1.040 366 H CA -0.316 55.835 56.048 0.173 0.000 1.231 366 H CB 1.650 31.508 29.762 0.159 0.000 1.396 366 H HN 0.621 nan 8.280 nan 0.000 0.467 367 S N 2.510 118.333 115.700 0.204 0.000 2.423 367 S HA -0.083 4.387 4.470 -0.000 0.000 0.231 367 S C 2.190 176.801 174.600 0.019 0.000 1.014 367 S CA 1.204 59.462 58.200 0.096 0.000 0.965 367 S CB -0.177 63.053 63.200 0.051 0.000 0.785 367 S HN 0.919 nan 8.310 nan 0.000 0.495 368 G N -0.470 108.296 108.800 -0.056 0.000 3.262 368 G HA2 0.284 4.244 3.960 -0.000 0.000 0.228 368 G HA3 0.284 4.244 3.960 -0.000 0.000 0.228 368 G C -0.221 174.214 174.900 -0.775 0.000 1.197 368 G CA -0.021 44.835 45.100 -0.407 0.000 0.819 368 G HN 0.406 nan 8.290 nan 0.000 0.531 369 Y N -0.456 119.852 120.300 0.014 0.000 2.662 369 Y HA 0.551 5.101 4.550 -0.000 0.000 0.335 369 Y C 0.645 176.537 175.900 -0.014 0.000 1.066 369 Y CA -1.231 56.869 58.100 -0.001 0.000 1.116 369 Y CB 1.287 39.749 38.460 0.004 0.000 1.308 369 Y HN 0.037 nan 8.280 nan 0.000 0.502 370 S N -0.046 115.739 115.700 0.142 0.000 2.652 370 S HA 0.747 5.217 4.470 -0.000 0.000 0.270 370 S C 0.461 175.079 174.600 0.029 0.000 1.243 370 S CA -0.008 58.217 58.200 0.042 0.000 0.999 370 S CB 0.997 64.204 63.200 0.013 0.000 0.973 370 S HN 1.619 nan 8.310 nan 0.000 0.544 371 G N 0.606 109.375 108.800 -0.051 0.000 2.562 371 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.250 371 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.250 371 G C -0.789 174.034 174.900 -0.128 0.000 1.269 371 G CA -0.084 44.940 45.100 -0.126 0.000 0.919 371 G HN 1.138 nan 8.290 nan 0.000 0.574 372 L N 0.391 121.514 121.223 -0.166 0.000 2.282 372 L HA 0.725 5.064 4.340 -0.000 0.000 0.288 372 L C -0.202 176.698 176.870 0.050 0.000 1.033 372 L CA -0.505 54.276 54.840 -0.097 0.000 0.807 372 L CB 1.173 43.073 42.059 -0.265 0.000 1.209 372 L HN 0.623 nan 8.230 nan 0.000 0.423 373 V N 4.989 124.998 119.914 0.159 0.000 2.443 373 V HA 0.748 4.868 4.120 -0.000 0.000 0.293 373 V C -0.004 176.250 176.094 0.267 0.000 1.021 373 V CA -0.515 61.894 62.300 0.180 0.000 0.848 373 V CB 1.389 33.298 31.823 0.143 0.000 0.998 373 V HN 0.933 nan 8.190 nan 0.000 0.424 374 A N 3.299 126.236 122.820 0.195 0.000 2.454 374 A HA 0.901 5.221 4.320 -0.000 0.000 0.302 374 A C -0.333 177.296 177.584 0.076 0.000 1.079 374 A CA -0.606 51.462 52.037 0.051 0.000 0.731 374 A CB 2.049 20.997 19.000 -0.087 0.000 1.299 374 A HN 0.577 nan 8.150 nan 0.000 0.413 375 T N 1.432 116.012 114.554 0.044 0.000 2.770 375 T HA 0.543 4.893 4.350 -0.000 0.000 0.283 375 T C -0.738 173.958 174.700 -0.007 0.000 0.988 375 T CA -0.178 61.969 62.100 0.079 0.000 0.957 375 T CB 0.858 69.848 68.868 0.203 0.000 0.930 375 T HN 0.511 nan 8.240 nan 0.000 0.443 376 V N 3.287 123.214 119.914 0.022 0.000 2.448 376 V HA 0.381 4.501 4.120 -0.000 0.000 0.295 376 V C 0.258 176.375 176.094 0.039 0.000 1.025 376 V CA -0.821 61.481 62.300 0.004 0.000 0.859 376 V CB 1.946 33.765 31.823 -0.005 0.000 0.988 376 V HN 0.889 nan 8.190 nan 0.000 0.431 377 S N 3.914 119.630 115.700 0.027 0.000 2.955 377 S HA 0.418 4.888 4.470 -0.000 0.000 0.294 377 S C 0.705 175.322 174.600 0.029 0.000 1.198 377 S CA -0.330 57.892 58.200 0.037 0.000 1.008 377 S CB 0.428 63.648 63.200 0.034 0.000 1.279 377 S HN 1.005 nan 8.310 nan 0.000 0.508 378 G N 1.457 110.275 108.800 0.031 0.000 2.539 378 G HA2 0.271 4.231 3.960 -0.000 0.000 0.258 378 G HA3 0.271 4.231 3.960 -0.000 0.000 0.258 378 G C 1.046 175.957 174.900 0.017 0.000 1.202 378 G CA -0.318 44.794 45.100 0.019 0.000 0.851 378 G HN 0.620 nan 8.290 nan 0.000 0.556 379 S N -0.316 115.390 115.700 0.010 0.000 2.447 379 S HA -0.109 4.361 4.470 -0.000 0.000 0.233 379 S C 1.646 176.249 174.600 0.004 0.000 1.006 379 S CA 1.326 59.532 58.200 0.009 0.000 0.957 379 S CB -0.023 63.181 63.200 0.007 0.000 0.773 379 S HN 0.555 nan 8.310 nan 0.000 0.507 380 Q N 0.430 120.231 119.800 0.002 0.000 2.442 380 Q HA 0.363 4.703 4.340 -0.000 0.000 0.228 380 Q C 0.349 176.347 176.000 -0.002 0.000 0.902 380 Q CA 0.646 56.448 55.803 -0.003 0.000 0.933 380 Q CB 0.296 29.029 28.738 -0.007 0.000 1.071 380 Q HN 0.739 nan 8.270 nan 0.000 0.562 381 Q N -0.506 119.299 119.800 0.009 0.000 2.501 381 Q HA 0.494 4.834 4.340 -0.000 0.000 0.288 381 Q C -1.149 174.882 176.000 0.051 0.000 1.051 381 Q CA -0.471 55.342 55.803 0.017 0.000 0.788 381 Q CB 1.910 30.662 28.738 0.023 0.000 1.469 381 Q HN -0.190 nan 8.270 nan 0.000 0.416 382 T N 1.360 115.964 114.554 0.083 0.000 2.867 382 T HA 0.571 4.921 4.350 -0.000 0.000 0.282 382 T C -0.590 174.271 174.700 0.268 0.000 1.000 382 T CA -0.509 61.690 62.100 0.164 0.000 1.042 382 T CB 0.363 69.358 68.868 0.211 0.000 0.973 382 T HN 0.233 nan 8.240 nan 0.000 0.465 383 L N 2.708 124.054 121.223 0.205 0.000 2.346 383 L HA 0.686 5.026 4.340 -0.000 0.000 0.274 383 L C -0.695 176.256 176.870 0.134 0.000 1.007 383 L CA -1.205 53.754 54.840 0.198 0.000 0.818 383 L CB 1.972 44.097 42.059 0.109 0.000 1.284 383 L HN 0.308 nan 8.230 nan 0.000 0.424 384 V N 3.429 123.408 119.914 0.109 0.000 2.384 384 V HA 0.400 4.520 4.120 -0.000 0.000 0.287 384 V C -0.167 176.054 176.094 0.212 0.000 1.020 384 V CA -0.611 61.708 62.300 0.032 0.000 0.850 384 V CB 2.083 33.736 31.823 -0.283 0.000 0.987 384 V HN 0.424 nan 8.190 nan 0.000 0.436 385 V N 4.058 124.065 119.914 0.156 0.000 2.378 385 V HA 0.815 4.935 4.120 -0.000 0.000 0.288 385 V C 0.243 176.429 176.094 0.152 0.000 1.016 385 V CA -0.492 61.893 62.300 0.141 0.000 0.840 385 V CB 1.531 33.447 31.823 0.155 0.000 0.994 385 V HN 0.960 nan 8.190 nan 0.000 0.431 386 A N 6.640 129.535 122.820 0.126 0.000 2.332 386 A HA 0.872 5.192 4.320 -0.000 0.000 0.300 386 A C -0.946 176.659 177.584 0.035 0.000 1.153 386 A CA -0.432 51.667 52.037 0.104 0.000 0.764 386 A CB 0.757 19.872 19.000 0.191 0.000 1.174 386 A HN 0.800 nan 8.150 nan 0.000 0.467 387 L N 2.335 123.560 121.223 0.004 0.000 2.325 387 L HA 0.418 4.758 4.340 -0.000 0.000 0.281 387 L C 0.229 177.041 176.870 -0.096 0.000 1.004 387 L CA -0.692 54.119 54.840 -0.048 0.000 0.823 387 L CB 1.191 43.204 42.059 -0.076 0.000 1.236 387 L HN 0.960 nan 8.230 nan 0.000 0.415 388 N N 1.008 119.663 118.700 -0.075 0.000 2.727 388 N HA -0.204 4.536 4.740 -0.000 0.000 0.249 388 N C -0.271 175.209 175.510 -0.050 0.000 1.048 388 N CA 0.497 53.502 53.050 -0.076 0.000 0.714 388 N CB -0.410 38.002 38.487 -0.124 0.000 0.959 388 N HN 0.566 nan 8.380 nan 0.000 0.544 389 S N -0.012 115.680 115.700 -0.014 0.000 2.578 389 S HA 0.316 4.786 4.470 -0.000 0.000 0.301 389 S C 0.547 175.175 174.600 0.048 0.000 1.091 389 S CA -0.719 57.497 58.200 0.026 0.000 1.032 389 S CB 1.184 64.405 63.200 0.035 0.000 1.064 389 S HN 0.303 nan 8.310 nan 0.000 0.508 390 D N 2.293 122.746 120.400 0.089 0.000 2.328 390 D HA 0.054 4.694 4.640 -0.000 0.000 0.221 390 D C 0.614 176.988 176.300 0.125 0.000 1.072 390 D CA -0.277 53.785 54.000 0.103 0.000 0.850 390 D CB -0.495 40.367 40.800 0.103 0.000 0.922 390 D HN 0.304 nan 8.370 nan 0.000 0.516 391 L N 0.785 122.033 121.223 0.042 0.000 2.525 391 L HA 0.356 4.696 4.340 -0.000 0.000 0.278 391 L C 1.399 178.223 176.870 -0.077 0.000 1.218 391 L CA 0.513 55.229 54.840 -0.206 0.000 0.878 391 L CB 1.036 42.846 42.059 -0.415 0.000 1.127 391 L HN 0.048 nan 8.230 nan 0.000 0.492 392 G N 4.384 113.116 108.800 -0.113 0.000 2.576 392 G HA2 0.038 3.998 3.960 -0.000 0.000 0.210 392 G HA3 0.038 3.998 3.960 -0.000 0.000 0.210 392 G C 0.169 174.990 174.900 -0.133 0.000 1.143 392 G CA 0.407 45.472 45.100 -0.058 0.000 0.819 392 G HN 0.786 nan 8.290 nan 0.000 0.534 393 N N -0.581 117.933 118.700 -0.311 0.000 2.396 393 N HA 0.235 4.975 4.740 -0.000 0.000 0.275 393 N C -2.711 172.324 175.510 -0.793 0.000 1.218 393 N CA -1.420 51.331 53.050 -0.498 0.000 0.812 393 N CB 2.556 40.872 38.487 -0.285 0.000 1.592 393 N HN -0.196 nan 8.380 nan 0.000 0.480 394 P HA -0.042 nan 4.420 nan 0.000 0.220 394 P C 1.388 178.242 177.300 -0.743 0.000 1.148 394 P CA 1.356 63.721 63.100 -1.226 0.000 0.803 394 P CB -0.209 30.497 31.700 -1.656 0.000 0.782 395 G N 0.097 108.620 108.800 -0.461 0.000 2.535 395 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.218 395 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.218 395 G C 1.547 176.319 174.900 -0.214 0.000 1.122 395 G CA 0.226 45.193 45.100 -0.222 0.000 0.769 395 G HN 0.337 nan 8.290 nan 0.000 0.549 396 Q N -0.697 118.930 119.800 -0.288 0.000 2.311 396 Q HA 0.043 4.383 4.340 -0.000 0.000 0.203 396 Q C 2.459 178.352 176.000 -0.180 0.000 0.954 396 Q CA 1.303 56.997 55.803 -0.182 0.000 0.885 396 Q CB 0.212 28.839 28.738 -0.184 0.000 0.963 396 Q HN 0.569 nan 8.270 nan 0.000 0.471 397 V N -5.429 114.276 119.914 -0.347 0.000 3.548 397 V HA 0.590 4.710 4.120 -0.000 0.000 0.279 397 V C 0.184 176.034 176.094 -0.407 0.000 1.446 397 V CA 0.105 62.118 62.300 -0.478 0.000 1.023 397 V CB 0.693 31.995 31.823 -0.869 0.000 0.820 397 V HN 0.041 nan 8.190 nan 0.000 0.438 398 A N -0.022 122.630 122.820 -0.279 0.000 2.515 398 A HA 0.788 5.108 4.320 -0.000 0.000 0.298 398 A C -0.456 177.185 177.584 0.095 0.000 1.059 398 A CA -0.010 51.981 52.037 -0.076 0.000 0.698 398 A CB 1.751 20.685 19.000 -0.110 0.000 1.289 398 A HN 0.311 nan 8.150 nan 0.000 0.404 399 S N 0.080 115.858 115.700 0.131 0.000 2.565 399 S HA 0.708 5.178 4.470 -0.000 0.000 0.274 399 S C 0.390 175.072 174.600 0.137 0.000 1.309 399 S CA 0.926 59.192 58.200 0.109 0.000 1.043 399 S CB 0.556 63.788 63.200 0.053 0.000 0.939 399 S HN 2.583 nan 8.310 nan 0.000 0.504 400 G N 1.989 110.809 108.800 0.034 0.000 2.355 400 G HA2 0.089 4.048 3.960 -0.000 0.000 0.619 400 G HA3 0.089 4.048 3.960 -0.000 0.000 0.619 400 G C -0.923 173.825 174.900 -0.253 0.000 1.337 400 G CA -0.563 44.416 45.100 -0.202 0.000 0.993 400 G HN 0.804 nan 8.290 nan 0.000 0.599 401 S N 0.045 115.502 115.700 -0.405 0.000 2.404 401 S HA 0.727 5.197 4.470 -0.000 0.000 0.309 401 S C -0.577 173.753 174.600 -0.451 0.000 1.076 401 S CA -0.443 57.593 58.200 -0.272 0.000 1.095 401 S CB -0.317 62.776 63.200 -0.177 0.000 0.972 401 S HN 0.477 nan 8.310 nan 0.000 0.484 402 F N 2.225 122.154 119.950 -0.036 0.000 2.450 402 F HA 0.518 5.045 4.527 -0.000 0.000 0.332 402 F C 0.820 176.672 175.800 0.088 0.000 1.093 402 F CA -0.526 57.482 58.000 0.014 0.000 1.003 402 F CB 1.926 40.881 39.000 -0.075 0.000 1.151 402 F HN 0.299 nan 8.300 nan 0.000 0.474 403 S N 0.755 116.659 115.700 0.340 0.000 2.503 403 S HA 0.273 4.743 4.470 -0.000 0.000 0.301 403 S C -0.752 174.073 174.600 0.376 0.000 1.087 403 S CA -0.924 57.441 58.200 0.276 0.000 1.042 403 S CB 1.613 64.898 63.200 0.141 0.000 1.043 403 S HN 0.599 nan 8.310 nan 0.000 0.489 404 E N 1.096 121.472 120.200 0.294 0.000 2.366 404 E HA 0.338 4.688 4.350 -0.000 0.000 0.266 404 E C 0.523 177.107 176.600 -0.027 0.000 1.015 404 E CA -0.155 56.270 56.400 0.043 0.000 0.906 404 E CB 0.529 30.223 29.700 -0.010 0.000 0.979 404 E HN 0.723 nan 8.360 nan 0.000 0.443 405 A N 4.310 127.062 122.820 -0.113 0.000 1.993 405 A HA 0.234 4.554 4.320 -0.000 0.000 0.207 405 A C -0.032 177.485 177.584 -0.112 0.000 1.224 405 A CA 0.204 52.199 52.037 -0.071 0.000 0.749 405 A CB 0.795 19.774 19.000 -0.035 0.000 0.884 405 A HN 0.382 nan 8.150 nan 0.000 0.467 406 V N -0.169 119.632 119.914 -0.188 0.000 2.932 406 V HA 0.423 4.543 4.120 -0.000 0.000 0.307 406 V C -1.288 174.678 176.094 -0.213 0.000 1.147 406 V CA -0.734 61.479 62.300 -0.146 0.000 0.951 406 V CB 1.839 33.599 31.823 -0.106 0.000 1.031 406 V HN 0.491 nan 8.190 nan 0.000 0.426 407 N N 1.799 120.436 118.700 -0.106 0.000 2.664 407 N HA 0.701 5.441 4.740 -0.000 0.000 0.268 407 N C -0.862 174.635 175.510 -0.023 0.000 1.222 407 N CA -0.005 52.978 53.050 -0.111 0.000 0.805 407 N CB 1.250 39.662 38.487 -0.126 0.000 1.399 407 N HN 1.080 nan 8.380 nan 0.000 0.547 408 A N 1.288 124.113 122.820 0.007 0.000 2.435 408 A HA 0.720 5.040 4.320 -0.000 0.000 0.296 408 A C 0.181 177.743 177.584 -0.038 0.000 1.147 408 A CA -0.277 51.763 52.037 0.006 0.000 0.775 408 A CB 1.027 20.061 19.000 0.057 0.000 1.340 408 A HN 1.124 nan 8.150 nan 0.000 0.427 409 S N 1.020 116.680 115.700 -0.066 0.000 3.447 409 S HA -0.207 4.263 4.470 -0.000 0.000 0.371 409 S C 0.099 174.674 174.600 -0.041 0.000 0.951 409 S CA 0.797 58.959 58.200 -0.064 0.000 1.269 409 S CB -2.124 61.029 63.200 -0.077 0.000 0.919 409 S HN 1.808 nan 8.310 nan 0.000 0.516 410 N N -0.325 118.355 118.700 -0.032 0.000 2.738 410 N HA -0.165 4.574 4.740 -0.000 0.000 0.249 410 N C 1.014 176.512 175.510 -0.019 0.000 1.047 410 N CA 2.142 55.178 53.050 -0.022 0.000 0.707 410 N CB -1.726 36.749 38.487 -0.020 0.000 0.937 410 N HN 2.090 nan 8.380 nan 0.000 0.545 411 G N -1.042 107.742 108.800 -0.026 0.000 2.153 411 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.252 411 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.252 411 G C 0.783 175.665 174.900 -0.030 0.000 0.994 411 G CA 0.760 45.842 45.100 -0.030 0.000 0.698 411 G HN 0.588 nan 8.290 nan 0.000 0.521 412 Q N -1.244 118.537 119.800 -0.031 0.000 2.311 412 Q HA 0.234 4.573 4.340 -0.000 0.000 0.203 412 Q C 0.743 176.729 176.000 -0.024 0.000 0.954 412 Q CA 1.095 56.881 55.803 -0.030 0.000 0.885 412 Q CB 0.652 29.369 28.738 -0.035 0.000 0.963 412 Q HN 0.469 nan 8.270 nan 0.000 0.471 413 V N 1.618 121.521 119.914 -0.019 0.000 2.376 413 V HA 0.364 4.484 4.120 -0.000 0.000 0.287 413 V C -0.555 175.495 176.094 -0.074 0.000 1.015 413 V CA -0.530 61.777 62.300 0.013 0.000 0.834 413 V CB 1.503 33.400 31.823 0.122 0.000 1.001 413 V HN 0.114 nan 8.190 nan 0.000 0.428 414 R N 3.361 123.755 120.500 -0.177 0.000 2.575 414 R HA 0.837 5.176 4.340 -0.000 0.000 0.293 414 R C -1.675 174.289 176.300 -0.560 0.000 0.983 414 R CA -0.607 55.198 56.100 -0.492 0.000 0.887 414 R CB 2.694 32.588 30.300 -0.677 0.000 1.184 414 R HN 0.485 nan 8.270 nan 0.000 0.445 415 V N 3.126 122.657 119.914 -0.639 0.000 2.686 415 V HA 0.526 4.646 4.120 -0.000 0.000 0.306 415 V C -0.868 174.970 176.094 -0.427 0.000 1.065 415 V CA -0.851 61.239 62.300 -0.351 0.000 0.894 415 V CB 2.176 33.915 31.823 -0.141 0.000 1.004 415 V HN 0.650 nan 8.190 nan 0.000 0.424 416 W N 3.940 125.240 121.300 0.000 0.000 2.819 416 W HA 0.690 5.350 4.660 -0.000 0.000 0.337 416 W C -0.197 176.432 176.519 0.184 0.000 1.077 416 W CA -0.782 56.604 57.345 0.069 0.000 1.226 416 W CB 2.567 32.029 29.460 0.003 0.000 1.419 416 W HN 0.612 nan 8.180 nan 0.000 0.502 417 R N 0.202 120.975 120.500 0.454 0.000 2.740 417 R HA 0.663 5.003 4.340 -0.000 0.000 0.282 417 R C 0.246 176.711 176.300 0.275 0.000 0.969 417 R CA -0.652 55.648 56.100 0.334 0.000 0.918 417 R CB 1.520 31.910 30.300 0.150 0.000 1.175 417 R HN 0.344 nan 8.270 nan 0.000 0.464 418 S N 0.000 115.717 115.700 0.028 0.000 2.498 418 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 418 S CA 0.000 57.930 58.200 -0.450 0.000 1.107 418 S CB 0.000 62.914 63.200 -0.477 0.000 0.593 418 S HN 0.000 nan 8.310 nan 0.000 0.517