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 1ta3_1_A DATA FIRST_RESID 1 DATA SEQUENCE AGGKTGQVTV FWGRNKAEGS LREAcDSGMY TMVTMSFLDV FGANGKYHLD DATA SEQUENCE LSGHDLSSVG ADIKHcQSKG VPVSLSIGGY GTGYSLPSNR SALDLFDHLW DATA SEQUENCE NSYFGGSKPS VPRPFGDAWL DGVDLFLEHG TPADRYDVLA LELAKHNIRG DATA SEQUENCE GPGKPLHLTA TVRcGYPPAA HVGRALATGI FERVHVRTYE SDKWcNQNLG DATA SEQUENCE WEGSWDKWTA AYPATRFYVG LTADDKSHQW VHPKNVYYGV APVAQKKDNY DATA SEQUENCE GGIMLWDRYF DKQTNYSSLI KYYA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.625 177.584 0.068 0.000 1.274 1 A CA 0.000 52.067 52.037 0.050 0.000 0.836 1 A CB 0.000 19.018 19.000 0.031 0.000 0.831 2 G N -0.783 108.071 108.800 0.090 0.000 2.494 2 G HA2 0.803 4.763 3.960 0.000 0.000 0.270 2 G HA3 0.803 4.763 3.960 0.000 0.000 0.270 2 G C 0.438 175.373 174.900 0.059 0.000 1.423 2 G CA 0.070 45.243 45.100 0.121 0.000 1.055 2 G HN 2.150 nan 8.290 nan 0.000 0.536 3 G N -1.936 106.901 108.800 0.062 0.000 2.489 3 G HA2 0.463 4.423 3.960 0.000 0.000 0.305 3 G HA3 0.463 4.423 3.960 0.000 0.000 0.305 3 G C -1.111 173.807 174.900 0.030 0.000 1.311 3 G CA -0.953 44.148 45.100 0.001 0.000 0.813 3 G HN 0.563 nan 8.290 nan 0.000 0.480 4 K N -0.213 120.203 120.400 0.028 0.000 2.414 4 K HA 0.319 4.639 4.320 0.000 0.000 0.272 4 K C 1.102 177.804 176.600 0.169 0.000 0.993 4 K CA 0.823 57.175 56.287 0.107 0.000 0.964 4 K CB 0.827 33.374 32.500 0.079 0.000 0.925 4 K HN 0.633 nan 8.250 nan 0.000 0.487 5 T N -2.083 112.602 114.554 0.218 0.000 2.975 5 T HA 0.180 4.530 4.350 0.000 0.000 0.257 5 T C 1.282 176.025 174.700 0.073 0.000 1.003 5 T CA 0.253 62.429 62.100 0.128 0.000 0.932 5 T CB 0.402 69.320 68.868 0.082 0.000 1.087 5 T HN 0.803 nan 8.240 nan 0.000 0.512 6 G N 1.823 110.667 108.800 0.073 0.000 2.168 6 G HA2 -0.232 3.728 3.960 0.000 0.000 0.263 6 G HA3 -0.232 3.728 3.960 0.000 0.000 0.263 6 G C -0.089 174.825 174.900 0.023 0.000 0.977 6 G CA 0.082 45.195 45.100 0.022 0.000 0.659 6 G HN 0.640 nan 8.290 nan 0.000 0.533 7 Q N 0.020 119.846 119.800 0.043 0.000 2.274 7 Q HA 0.596 4.937 4.340 0.000 0.000 0.256 7 Q C -0.120 175.975 176.000 0.159 0.000 0.927 7 Q CA -0.281 55.577 55.803 0.092 0.000 0.939 7 Q CB 2.121 30.928 28.738 0.114 0.000 1.201 7 Q HN 0.361 nan 8.270 nan 0.000 0.426 8 V N 2.567 122.597 119.914 0.193 0.000 2.447 8 V HA 0.339 4.459 4.120 0.000 0.000 0.292 8 V C -0.189 176.056 176.094 0.251 0.000 1.021 8 V CA -0.663 61.784 62.300 0.245 0.000 0.850 8 V CB 1.979 33.923 31.823 0.202 0.000 1.005 8 V HN 0.670 nan 8.190 nan 0.000 0.426 9 T N 4.405 119.096 114.554 0.227 0.000 2.795 9 T HA 0.580 4.930 4.350 0.000 0.000 0.282 9 T C -0.510 174.197 174.700 0.011 0.000 0.980 9 T CA -0.213 61.904 62.100 0.029 0.000 1.012 9 T CB 1.760 70.532 68.868 -0.161 0.000 0.936 9 T HN 0.440 nan 8.240 nan 0.000 0.457 10 V N 4.422 124.243 119.914 -0.154 0.000 2.680 10 V HA 0.637 4.757 4.120 0.000 0.000 0.309 10 V C -1.175 174.800 176.094 -0.199 0.000 1.052 10 V CA -0.955 61.231 62.300 -0.190 0.000 0.908 10 V CB 1.284 32.704 31.823 -0.672 0.000 1.001 10 V HN 0.782 nan 8.190 nan 0.000 0.431 11 F N 5.113 124.965 119.950 -0.164 0.000 2.399 11 F HA 0.524 5.052 4.527 0.001 0.000 0.342 11 F C -0.102 175.565 175.800 -0.222 0.000 1.106 11 F CA 0.208 58.102 58.000 -0.177 0.000 1.196 11 F CB 1.183 40.092 39.000 -0.152 0.000 1.163 11 F HN 0.667 nan 8.300 nan 0.000 0.547 12 W N 1.853 122.967 121.300 -0.310 0.000 3.033 12 W HA 0.550 5.210 4.660 0.000 0.000 0.336 12 W C 0.154 176.479 176.519 -0.323 0.000 1.173 12 W CA -0.245 56.907 57.345 -0.322 0.000 1.185 12 W CB 2.112 31.364 29.460 -0.346 0.000 1.425 12 W HN 0.708 nan 8.180 nan 0.000 0.536 13 G N 2.588 110.716 108.800 -1.120 0.000 2.229 13 G HA2 -0.242 3.718 3.960 0.000 0.000 0.189 13 G HA3 -0.242 3.718 3.960 0.000 0.000 0.189 13 G C 0.921 175.496 174.900 -0.542 0.000 1.000 13 G CA 0.074 44.537 45.100 -1.061 0.000 0.663 13 G HN 0.434 nan 8.290 nan 0.000 0.493 14 R N 0.289 120.496 120.500 -0.488 0.000 2.276 14 R HA 0.185 4.525 4.340 0.000 0.000 0.196 14 R C 0.310 176.397 176.300 -0.356 0.000 0.961 14 R CA 0.418 56.311 56.100 -0.346 0.000 1.024 14 R CB -0.070 29.994 30.300 -0.393 0.000 0.940 14 R HN 0.394 nan 8.270 nan 0.000 0.480 15 N N 0.884 119.332 118.700 -0.420 0.000 2.572 15 N HA 0.014 4.755 4.740 0.000 0.000 0.287 15 N C 0.374 175.572 175.510 -0.520 0.000 1.136 15 N CA -0.095 52.658 53.050 -0.494 0.000 0.900 15 N CB 1.507 39.534 38.487 -0.765 0.000 1.484 15 N HN -0.001 nan 8.380 nan 0.000 0.526 16 K N 1.521 121.558 120.400 -0.606 0.000 2.442 16 K HA -0.004 4.316 4.320 0.000 0.000 0.198 16 K C 1.018 177.321 176.600 -0.495 0.000 1.044 16 K CA 1.305 57.056 56.287 -0.893 0.000 0.948 16 K CB 0.142 32.294 32.500 -0.580 0.000 0.762 16 K HN 0.287 nan 8.250 nan 0.000 0.472 17 A N 2.377 125.030 122.820 -0.280 0.000 2.238 17 A HA -0.058 4.262 4.320 0.000 0.000 0.208 17 A C 1.650 179.298 177.584 0.107 0.000 1.177 17 A CA 0.372 52.375 52.037 -0.058 0.000 0.804 17 A CB -0.438 18.569 19.000 0.011 0.000 0.823 17 A HN 0.638 nan 8.150 nan 0.000 0.482 18 E N -0.486 119.777 120.200 0.105 0.000 2.502 18 E HA 0.362 4.712 4.350 0.000 0.000 0.194 18 E C 0.856 177.594 176.600 0.230 0.000 1.062 18 E CA 0.323 56.853 56.400 0.218 0.000 0.867 18 E CB -0.452 29.350 29.700 0.170 0.000 0.888 18 E HN 0.716 nan 8.360 nan 0.000 0.510 19 G N 1.372 110.309 108.800 0.228 0.000 2.756 19 G HA2 -0.250 3.710 3.960 0.000 0.000 0.678 19 G HA3 -0.250 3.710 3.960 0.000 0.000 0.678 19 G C -0.079 175.093 174.900 0.453 0.000 1.349 19 G CA -0.307 44.944 45.100 0.251 0.000 0.847 19 G HN 0.588 nan 8.290 nan 0.000 0.548 20 S N -0.583 115.291 115.700 0.291 0.000 2.600 20 S HA 0.463 4.933 4.470 0.000 0.000 0.265 20 S C 1.650 176.231 174.600 -0.032 0.000 1.325 20 S CA 0.311 58.655 58.200 0.239 0.000 1.002 20 S CB 1.500 64.739 63.200 0.064 0.000 0.921 20 S HN 1.991 nan 8.310 nan 0.000 0.554 21 L N 1.109 122.001 121.223 -0.551 0.000 2.043 21 L HA -0.083 4.257 4.340 0.000 0.000 0.212 21 L C 2.740 179.337 176.870 -0.455 0.000 1.075 21 L CA 2.024 56.240 54.840 -1.040 0.000 0.752 21 L CB -0.928 40.342 42.059 -1.315 0.000 0.891 21 L HN 0.933 nan 8.230 nan 0.000 0.432 22 R N -0.498 119.847 120.500 -0.258 0.000 2.091 22 R HA -0.233 4.107 4.340 0.000 0.000 0.238 22 R C 2.353 178.627 176.300 -0.043 0.000 1.136 22 R CA 1.898 57.939 56.100 -0.097 0.000 0.959 22 R CB -0.367 29.852 30.300 -0.135 0.000 0.856 22 R HN 0.638 nan 8.270 nan 0.000 0.437 23 E N -0.265 119.909 120.200 -0.043 0.000 2.077 23 E HA -0.199 4.151 4.350 0.000 0.000 0.193 23 E C 1.767 178.390 176.600 0.039 0.000 0.989 23 E CA 1.179 57.585 56.400 0.009 0.000 0.800 23 E CB -0.101 29.624 29.700 0.041 0.000 0.746 23 E HN 0.484 nan 8.360 nan 0.000 0.452 24 A N 0.530 123.361 122.820 0.019 0.000 1.877 24 A HA -0.206 4.114 4.320 0.000 0.000 0.216 24 A C 2.489 180.169 177.584 0.161 0.000 1.186 24 A CA 1.519 53.628 52.037 0.120 0.000 0.620 24 A CB -0.928 18.044 19.000 -0.046 0.000 0.822 24 A HN 0.528 nan 8.150 nan 0.000 0.443 25 c N -0.390 118.222 118.600 0.020 0.000 2.440 25 c HA -0.062 4.508 4.570 0.000 0.000 0.278 25 c C 2.125 176.223 174.090 0.013 0.000 1.295 25 c CA 0.970 57.308 56.329 0.016 0.000 1.738 25 c CB -1.144 41.327 42.510 -0.065 0.000 1.987 25 c HN 0.576 nan 8.230 nan 0.000 0.492 26 D N 1.103 121.526 120.400 0.039 0.000 2.348 26 D HA -0.067 4.573 4.640 0.000 0.000 0.216 26 D C 2.219 178.514 176.300 -0.008 0.000 0.970 26 D CA 1.316 55.339 54.000 0.037 0.000 0.889 26 D CB -0.308 40.533 40.800 0.069 0.000 0.912 26 D HN 0.643 nan 8.370 nan 0.000 0.524 27 S N -0.316 115.373 115.700 -0.019 0.000 2.419 27 S HA -0.027 4.443 4.470 0.000 0.000 0.233 27 S C 1.945 176.456 174.600 -0.148 0.000 1.016 27 S CA 1.205 59.357 58.200 -0.079 0.000 0.974 27 S CB -0.357 62.785 63.200 -0.098 0.000 0.786 27 S HN 0.296 nan 8.310 nan 0.000 0.492 28 G N 0.879 109.588 108.800 -0.152 0.000 2.155 28 G HA2 -0.253 3.707 3.960 0.000 0.000 0.257 28 G HA3 -0.253 3.707 3.960 0.000 0.000 0.257 28 G C 0.668 175.403 174.900 -0.275 0.000 0.983 28 G CA 0.674 45.671 45.100 -0.171 0.000 0.676 28 G HN 0.469 nan 8.290 nan 0.000 0.528 29 M N -1.219 118.082 119.600 -0.498 0.000 2.514 29 M HA 0.309 4.789 4.480 0.000 0.000 0.258 29 M C 0.240 176.156 176.300 -0.640 0.000 1.119 29 M CA 0.574 55.460 55.300 -0.691 0.000 1.111 29 M CB -0.377 31.611 32.600 -1.020 0.000 1.390 29 M HN 0.289 nan 8.290 nan 0.000 0.475 30 Y N -0.477 119.790 120.300 -0.056 0.000 2.446 30 Y HA 0.350 4.900 4.550 0.000 0.000 0.345 30 Y C 1.412 177.275 175.900 -0.061 0.000 0.984 30 Y CA -1.367 56.704 58.100 -0.047 0.000 1.058 30 Y CB 0.685 39.114 38.460 -0.053 0.000 1.220 30 Y HN 0.053 nan 8.280 nan 0.000 0.455 31 T N -1.882 112.744 114.554 0.120 0.000 3.069 31 T HA 0.406 4.756 4.350 0.000 0.000 0.252 31 T C 0.058 174.755 174.700 -0.005 0.000 1.053 31 T CA 0.032 62.155 62.100 0.038 0.000 0.964 31 T CB 0.040 68.930 68.868 0.037 0.000 1.005 31 T HN 0.544 nan 8.240 nan 0.000 0.532 32 M N 1.238 120.835 119.600 -0.005 0.000 2.373 32 M HA 0.570 5.051 4.480 0.000 0.000 0.290 32 M C -2.557 173.650 176.300 -0.155 0.000 1.143 32 M CA -0.644 54.596 55.300 -0.100 0.000 0.949 32 M CB 2.138 34.652 32.600 -0.142 0.000 1.756 32 M HN -0.129 nan 8.290 nan 0.000 0.494 33 V N 3.170 122.954 119.914 -0.217 0.000 2.448 33 V HA 0.700 4.821 4.120 0.000 0.000 0.295 33 V C -0.492 175.406 176.094 -0.327 0.000 1.025 33 V CA -0.509 61.605 62.300 -0.310 0.000 0.859 33 V CB 1.991 33.601 31.823 -0.355 0.000 0.988 33 V HN 0.886 nan 8.190 nan 0.000 0.431 34 T N 6.395 120.692 114.554 -0.428 0.000 2.821 34 T HA 0.494 4.844 4.350 0.000 0.000 0.307 34 T C 0.056 174.499 174.700 -0.427 0.000 1.034 34 T CA -0.350 61.445 62.100 -0.508 0.000 0.953 34 T CB 0.628 68.962 68.868 -0.890 0.000 0.968 34 T HN 0.484 nan 8.240 nan 0.000 0.462 35 M N 2.963 122.429 119.600 -0.224 0.000 2.248 35 M HA 0.324 4.804 4.480 0.000 0.000 0.337 35 M C 0.409 176.606 176.300 -0.172 0.000 1.121 35 M CA 0.109 55.373 55.300 -0.060 0.000 1.155 35 M CB 0.433 33.030 32.600 -0.004 0.000 1.514 35 M HN 0.658 nan 8.290 nan 0.000 0.452 36 S N 1.920 117.476 115.700 -0.240 0.000 2.546 36 S HA 0.788 5.258 4.470 0.000 0.000 0.272 36 S C -1.190 173.186 174.600 -0.374 0.000 1.140 36 S CA -0.969 56.900 58.200 -0.551 0.000 0.920 36 S CB 1.260 63.751 63.200 -1.183 0.000 1.083 36 S HN 0.557 nan 8.310 nan 0.000 0.476 37 F N 0.950 120.939 119.950 0.065 0.000 2.588 37 F HA 0.513 5.041 4.527 0.000 0.000 0.310 37 F C -0.440 175.426 175.800 0.110 0.000 1.082 37 F CA -1.152 56.901 58.000 0.088 0.000 0.929 37 F CB 1.818 40.859 39.000 0.068 0.000 1.254 37 F HN 0.591 nan 8.300 nan 0.000 0.455 38 L N 3.938 125.376 121.223 0.359 0.000 2.454 38 L HA 0.152 4.493 4.340 0.000 0.000 0.284 38 L C 0.885 178.008 176.870 0.423 0.000 1.139 38 L CA 0.235 55.286 54.840 0.352 0.000 0.911 38 L CB -0.374 41.882 42.059 0.329 0.000 1.262 38 L HN 0.633 nan 8.230 nan 0.000 0.453 39 D N 2.730 123.359 120.400 0.381 0.000 2.367 39 D HA -0.003 4.637 4.640 0.000 0.000 0.207 39 D C 0.084 176.548 176.300 0.273 0.000 1.034 39 D CA 0.195 54.374 54.000 0.298 0.000 0.861 39 D CB 0.273 41.263 40.800 0.316 0.000 0.943 39 D HN 0.255 nan 8.370 nan 0.000 0.515 40 V N 1.439 121.552 119.914 0.330 0.000 2.531 40 V HA 0.608 4.729 4.120 0.000 0.000 0.301 40 V C -0.833 175.453 176.094 0.319 0.000 1.034 40 V CA -0.869 61.553 62.300 0.203 0.000 0.865 40 V CB 1.125 33.055 31.823 0.178 0.000 0.995 40 V HN 0.230 nan 8.190 nan 0.000 0.424 41 F N 1.950 121.998 119.950 0.164 0.000 2.744 41 F HA 0.988 5.515 4.527 0.000 0.000 0.311 41 F C -0.054 175.771 175.800 0.042 0.000 1.144 41 F CA -0.061 57.980 58.000 0.069 0.000 0.938 41 F CB 1.218 40.413 39.000 0.325 0.000 1.292 41 F HN 0.908 nan 8.300 nan 0.000 0.444 42 G N 0.137 109.057 108.800 0.200 0.000 2.452 42 G HA2 0.518 4.478 3.960 0.000 0.000 0.224 42 G HA3 0.518 4.478 3.960 0.000 0.000 0.224 42 G C -0.554 174.376 174.900 0.050 0.000 1.208 42 G CA -0.021 45.145 45.100 0.110 0.000 0.946 42 G HN 1.421 nan 8.290 nan 0.000 0.481 43 A N -0.656 122.169 122.820 0.007 0.000 2.267 43 A HA 0.312 4.632 4.320 0.000 0.000 0.213 43 A C 1.254 178.827 177.584 -0.019 0.000 1.192 43 A CA 1.201 53.243 52.037 0.009 0.000 0.851 43 A CB -0.215 18.791 19.000 0.010 0.000 0.881 43 A HN 0.388 nan 8.150 nan 0.000 0.494 44 N N -0.228 118.434 118.700 -0.063 0.000 2.276 44 N HA 0.303 5.043 4.740 0.000 0.000 0.212 44 N C 0.997 176.450 175.510 -0.094 0.000 1.127 44 N CA 0.794 53.805 53.050 -0.065 0.000 0.834 44 N CB 0.586 39.033 38.487 -0.066 0.000 1.014 44 N HN 0.468 nan 8.380 nan 0.000 0.491 45 G N 0.110 108.826 108.800 -0.141 0.000 2.168 45 G HA2 -0.291 3.669 3.960 0.000 0.000 0.263 45 G HA3 -0.291 3.669 3.960 0.000 0.000 0.263 45 G C -0.151 174.569 174.900 -0.300 0.000 0.977 45 G CA 0.143 45.164 45.100 -0.131 0.000 0.659 45 G HN 0.160 nan 8.290 nan 0.000 0.533 46 K N -0.005 120.114 120.400 -0.467 0.000 2.213 46 K HA 0.648 4.968 4.320 0.000 0.000 0.270 46 K C -0.725 175.488 176.600 -0.644 0.000 1.002 46 K CA -0.423 55.647 56.287 -0.362 0.000 0.868 46 K CB 1.252 33.648 32.500 -0.174 0.000 1.093 46 K HN 0.317 nan 8.250 nan 0.000 0.454 47 Y N 0.223 120.511 120.300 -0.019 0.000 2.512 47 Y HA 0.364 4.914 4.550 0.000 0.000 0.348 47 Y C -0.164 175.825 175.900 0.149 0.000 0.990 47 Y CA -0.939 57.145 58.100 -0.027 0.000 1.033 47 Y CB 2.111 40.242 38.460 -0.549 0.000 1.259 47 Y HN 0.651 nan 8.280 nan 0.000 0.461 48 H N 1.685 120.919 119.070 0.273 0.000 2.954 48 H HA 0.586 5.142 4.556 0.000 0.000 0.361 48 H C -2.248 173.250 175.328 0.284 0.000 1.122 48 H CA -0.823 55.365 56.048 0.234 0.000 1.217 48 H CB 1.600 31.457 29.762 0.159 0.000 1.776 48 H HN 0.627 nan 8.280 nan 0.000 0.533 49 L N 3.845 124.865 121.223 -0.337 0.000 2.296 49 L HA 0.410 4.751 4.340 0.000 0.000 0.286 49 L C -1.044 175.612 176.870 -0.357 0.000 1.023 49 L CA -0.371 54.379 54.840 -0.150 0.000 0.812 49 L CB 1.358 43.445 42.059 0.047 0.000 1.223 49 L HN 0.772 nan 8.230 nan 0.000 0.421 50 D N 4.781 125.185 120.400 0.006 0.000 2.460 50 D HA 0.292 4.932 4.640 0.000 0.000 0.232 50 D C -0.293 176.054 176.300 0.078 0.000 1.079 50 D CA -0.034 54.042 54.000 0.126 0.000 0.864 50 D CB 0.656 41.626 40.800 0.284 0.000 1.048 50 D HN 0.636 nan 8.370 nan 0.000 0.523 51 L N 2.552 123.802 121.223 0.046 0.000 3.017 51 L HA 0.218 4.559 4.340 0.000 0.000 0.255 51 L C 0.516 177.383 176.870 -0.004 0.000 1.247 51 L CA -0.409 54.413 54.840 -0.030 0.000 1.038 51 L CB -0.186 41.865 42.059 -0.013 0.000 1.380 51 L HN 0.396 nan 8.230 nan 0.000 0.548 52 S N 0.411 116.111 115.700 0.000 0.000 3.521 52 S HA -0.234 4.236 4.470 0.000 0.000 0.328 52 S C 1.315 175.857 174.600 -0.097 0.000 1.165 52 S CA 0.865 59.031 58.200 -0.056 0.000 0.941 52 S CB -1.421 61.696 63.200 -0.139 0.000 0.951 52 S HN 0.942 nan 8.310 nan 0.000 0.539 53 G N -0.309 108.473 108.800 -0.029 0.000 2.176 53 G HA2 -0.295 3.665 3.960 0.000 0.000 0.253 53 G HA3 -0.295 3.665 3.960 0.000 0.000 0.253 53 G C -0.075 174.790 174.900 -0.057 0.000 0.979 53 G CA 0.274 45.349 45.100 -0.043 0.000 0.641 53 G HN 0.757 nan 8.290 nan 0.000 0.530 54 H N 0.839 119.858 119.070 -0.085 0.000 2.929 54 H HA 0.191 4.747 4.556 0.000 0.000 0.358 54 H C 0.221 175.570 175.328 0.034 0.000 1.111 54 H CA 0.966 56.985 56.048 -0.048 0.000 1.409 54 H CB 0.854 30.553 29.762 -0.104 0.000 1.373 54 H HN 0.272 nan 8.280 nan 0.000 0.610 55 D N 3.156 123.680 120.400 0.205 0.000 2.348 55 D HA -0.021 4.619 4.640 0.000 0.000 0.259 55 D C 1.128 177.527 176.300 0.166 0.000 1.296 55 D CA 0.008 54.096 54.000 0.146 0.000 0.931 55 D CB 0.006 40.871 40.800 0.108 0.000 1.067 55 D HN 0.410 nan 8.370 nan 0.000 0.503 56 L N 2.758 124.090 121.223 0.182 0.000 2.191 56 L HA -0.170 4.170 4.340 0.000 0.000 0.212 56 L C 2.396 179.399 176.870 0.221 0.000 1.103 56 L CA 1.146 56.140 54.840 0.256 0.000 0.769 56 L CB -0.545 41.686 42.059 0.286 0.000 0.908 56 L HN 0.427 nan 8.230 nan 0.000 0.438 57 S N -1.956 113.829 115.700 0.142 0.000 2.474 57 S HA -0.090 4.380 4.470 0.000 0.000 0.235 57 S C 1.811 176.454 174.600 0.071 0.000 0.997 57 S CA 1.163 59.426 58.200 0.106 0.000 0.949 57 S CB -0.097 63.145 63.200 0.070 0.000 0.766 57 S HN 0.318 nan 8.310 nan 0.000 0.517 58 S N 0.287 116.017 115.700 0.050 0.000 2.511 58 S HA 0.254 4.725 4.470 0.000 0.000 0.214 58 S C 1.596 176.153 174.600 -0.071 0.000 0.997 58 S CA 0.220 58.418 58.200 -0.002 0.000 0.908 58 S CB 0.185 63.386 63.200 0.003 0.000 0.803 58 S HN 0.397 nan 8.310 nan 0.000 0.504 59 V N 1.981 121.826 119.914 -0.114 0.000 2.358 59 V HA -0.118 4.002 4.120 0.000 0.000 0.246 59 V C 2.657 178.528 176.094 -0.373 0.000 1.047 59 V CA 2.091 64.168 62.300 -0.370 0.000 1.035 59 V CB -1.396 29.977 31.823 -0.750 0.000 0.658 59 V HN 0.554 nan 8.190 nan 0.000 0.452 60 G N -0.148 108.547 108.800 -0.174 0.000 2.476 60 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 60 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 60 G C 1.762 176.617 174.900 -0.075 0.000 1.164 60 G CA 1.202 46.271 45.100 -0.051 0.000 0.768 60 G HN 0.620 nan 8.290 nan 0.000 0.560 61 A N 0.770 123.555 122.820 -0.060 0.000 1.930 61 A HA -0.013 4.307 4.320 0.000 0.000 0.217 61 A C 2.096 179.639 177.584 -0.068 0.000 1.175 61 A CA 2.110 54.117 52.037 -0.050 0.000 0.627 61 A CB -0.359 18.616 19.000 -0.043 0.000 0.815 61 A HN 0.290 nan 8.150 nan 0.000 0.443 62 D N 0.045 120.369 120.400 -0.126 0.000 2.117 62 D HA -0.095 4.545 4.640 0.000 0.000 0.198 62 D C 1.781 177.980 176.300 -0.168 0.000 0.982 62 D CA 0.986 54.895 54.000 -0.151 0.000 0.828 62 D CB -0.324 40.327 40.800 -0.247 0.000 0.967 62 D HN 0.519 nan 8.370 nan 0.000 0.464 63 I N 0.734 121.167 120.570 -0.229 0.000 2.163 63 I HA -0.287 3.883 4.170 0.000 0.000 0.243 63 I C 2.182 178.216 176.117 -0.139 0.000 1.085 63 I CA 1.285 62.451 61.300 -0.223 0.000 1.347 63 I CB -0.107 37.758 38.000 -0.226 0.000 1.044 63 I HN -0.068 nan 8.210 nan 0.000 0.408 64 K N -0.545 119.802 120.400 -0.089 0.000 2.097 64 K HA -0.235 4.086 4.320 0.000 0.000 0.206 64 K C 2.212 178.784 176.600 -0.047 0.000 1.049 64 K CA 1.215 57.467 56.287 -0.059 0.000 0.933 64 K CB -0.352 32.130 32.500 -0.031 0.000 0.717 64 K HN 0.449 nan 8.250 nan 0.000 0.442 65 H N 0.349 119.352 119.070 -0.113 0.000 2.326 65 H HA -0.132 4.424 4.556 0.000 0.000 0.301 65 H C 1.933 177.194 175.328 -0.111 0.000 1.081 65 H CA 1.683 57.669 56.048 -0.103 0.000 1.334 65 H CB -0.058 29.641 29.762 -0.106 0.000 1.385 65 H HN 0.225 nan 8.280 nan 0.000 0.504 66 c N 1.202 119.686 118.600 -0.193 0.000 2.385 66 c HA -0.189 4.381 4.570 0.000 0.000 0.275 66 c C 2.894 176.846 174.090 -0.230 0.000 1.207 66 c CA 1.505 57.694 56.329 -0.234 0.000 1.760 66 c CB -1.072 41.319 42.510 -0.198 0.000 2.051 66 c HN 0.680 nan 8.230 nan 0.000 0.467 67 Q N 0.834 120.523 119.800 -0.184 0.000 2.124 67 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 67 Q C 2.367 178.271 176.000 -0.160 0.000 0.977 67 Q CA 1.895 57.607 55.803 -0.152 0.000 0.850 67 Q CB -0.317 28.343 28.738 -0.129 0.000 0.901 67 Q HN 0.871 nan 8.270 nan 0.000 0.429 68 S N 0.403 115.988 115.700 -0.191 0.000 2.442 68 S HA -0.069 4.401 4.470 0.000 0.000 0.236 68 S C 1.562 176.035 174.600 -0.212 0.000 1.007 68 S CA 0.722 58.813 58.200 -0.182 0.000 0.965 68 S CB 0.081 63.181 63.200 -0.167 0.000 0.773 68 S HN 0.107 nan 8.310 nan 0.000 0.504 69 K N 0.748 120.977 120.400 -0.285 0.000 2.417 69 K HA 0.261 4.581 4.320 0.000 0.000 0.196 69 K C 1.274 177.783 176.600 -0.151 0.000 1.023 69 K CA 0.563 56.711 56.287 -0.231 0.000 1.122 69 K CB -0.122 32.201 32.500 -0.295 0.000 0.850 69 K HN 0.600 nan 8.250 nan 0.000 0.521 70 G N 1.120 109.839 108.800 -0.134 0.000 2.136 70 G HA2 -0.227 3.733 3.960 0.000 0.000 0.242 70 G HA3 -0.227 3.733 3.960 0.000 0.000 0.242 70 G C 0.008 174.856 174.900 -0.087 0.000 0.989 70 G CA 0.168 45.212 45.100 -0.095 0.000 0.682 70 G HN 0.117 nan 8.290 nan 0.000 0.522 71 V N 2.776 122.625 119.914 -0.108 0.000 2.311 71 V HA 0.442 4.563 4.120 0.000 0.000 0.275 71 V C -1.277 174.752 176.094 -0.109 0.000 1.022 71 V CA -1.598 60.644 62.300 -0.097 0.000 0.830 71 V CB 1.477 33.242 31.823 -0.097 0.000 1.012 71 V HN 0.227 nan 8.190 nan 0.000 0.452 72 P HA 0.228 nan 4.420 nan 0.000 0.272 72 P C -0.801 176.427 177.300 -0.120 0.000 1.230 72 P CA -0.054 62.998 63.100 -0.079 0.000 0.788 72 P CB 1.414 33.093 31.700 -0.035 0.000 0.949 73 V N 1.696 121.536 119.914 -0.122 0.000 2.483 73 V HA 0.349 4.469 4.120 0.000 0.000 0.297 73 V C 0.441 176.459 176.094 -0.127 0.000 1.027 73 V CA -0.345 61.849 62.300 -0.176 0.000 0.855 73 V CB 1.504 33.183 31.823 -0.239 0.000 0.995 73 V HN 0.756 nan 8.190 nan 0.000 0.424 74 S N 4.862 120.487 115.700 -0.125 0.000 2.704 74 S HA 0.901 5.371 4.470 0.000 0.000 0.305 74 S C -0.936 173.611 174.600 -0.089 0.000 1.107 74 S CA -0.845 57.328 58.200 -0.044 0.000 0.993 74 S CB 2.272 65.476 63.200 0.006 0.000 1.110 74 S HN 0.580 nan 8.310 nan 0.000 0.534 75 L N 1.260 122.480 121.223 -0.005 0.000 2.356 75 L HA 0.692 5.032 4.340 0.000 0.000 0.277 75 L C -0.271 176.643 176.870 0.073 0.000 0.996 75 L CA -0.202 54.622 54.840 -0.027 0.000 0.822 75 L CB 1.871 43.876 42.059 -0.091 0.000 1.256 75 L HN 0.853 nan 8.230 nan 0.000 0.413 76 S N 5.531 121.289 115.700 0.097 0.000 2.499 76 S HA 0.691 5.162 4.470 0.000 0.000 0.279 76 S C -0.271 174.572 174.600 0.405 0.000 1.219 76 S CA -0.751 57.635 58.200 0.310 0.000 1.062 76 S CB 0.251 63.743 63.200 0.486 0.000 0.978 76 S HN 0.611 nan 8.310 nan 0.000 0.489 77 I N 2.035 122.828 120.570 0.372 0.000 2.562 77 I HA 0.916 5.086 4.170 0.000 0.000 0.301 77 I C 0.707 176.942 176.117 0.198 0.000 1.003 77 I CA -0.187 61.303 61.300 0.316 0.000 1.127 77 I CB 1.300 39.392 38.000 0.153 0.000 1.304 77 I HN 0.853 nan 8.210 nan 0.000 0.446 78 G N 3.392 112.153 108.800 -0.065 0.000 2.964 78 G HA2 0.345 4.305 3.960 0.000 0.000 0.229 78 G HA3 0.345 4.305 3.960 0.000 0.000 0.229 78 G C 0.385 174.714 174.900 -0.952 0.000 1.395 78 G CA -0.069 44.394 45.100 -1.061 0.000 1.060 78 G HN 2.485 nan 8.290 nan 0.000 0.568 79 G N -2.205 105.922 108.800 -1.122 0.000 2.526 79 G HA2 0.205 4.165 3.960 0.000 0.000 0.250 79 G HA3 0.205 4.165 3.960 0.000 0.000 0.250 79 G C 0.185 174.773 174.900 -0.521 0.000 1.289 79 G CA 0.450 44.544 45.100 -1.676 0.000 0.947 79 G HN 1.588 nan 8.290 nan 0.000 0.517 80 Y N 1.369 121.542 120.300 -0.210 0.000 2.511 80 Y HA 0.365 4.915 4.550 0.000 0.000 0.279 80 Y C 2.309 178.348 175.900 0.232 0.000 1.157 80 Y CA 0.808 58.948 58.100 0.066 0.000 1.300 80 Y CB 0.089 38.593 38.460 0.073 0.000 1.052 80 Y HN 0.787 nan 8.280 nan 0.000 0.529 81 G N -0.206 108.789 108.800 0.325 0.000 2.616 81 G HA2 0.276 4.236 3.960 0.000 0.000 0.268 81 G HA3 0.276 4.236 3.960 0.000 0.000 0.268 81 G C 0.643 175.628 174.900 0.142 0.000 1.213 81 G CA 0.060 45.299 45.100 0.232 0.000 0.926 81 G HN 0.218 nan 8.290 nan 0.000 0.523 82 T N -3.178 111.342 114.554 -0.056 0.000 3.176 82 T HA 0.303 4.653 4.350 0.000 0.000 0.263 82 T C 1.423 175.970 174.700 -0.255 0.000 1.021 82 T CA 0.459 62.394 62.100 -0.275 0.000 0.905 82 T CB 0.745 69.445 68.868 -0.280 0.000 1.057 82 T HN 0.619 nan 8.240 nan 0.000 0.558 83 G N 1.168 109.888 108.800 -0.134 0.000 3.284 83 G HA2 0.409 4.369 3.960 0.000 0.000 0.236 83 G HA3 0.409 4.369 3.960 0.000 0.000 0.236 83 G C -0.143 174.680 174.900 -0.128 0.000 1.158 83 G CA -0.546 44.501 45.100 -0.089 0.000 0.774 83 G HN 0.730 nan 8.290 nan 0.000 0.545 84 Y N -0.456 119.658 120.300 -0.310 0.000 2.524 84 Y HA 0.767 5.317 4.550 0.000 0.000 0.347 84 Y C -0.312 175.357 175.900 -0.384 0.000 1.005 84 Y CA -1.538 56.178 58.100 -0.640 0.000 1.025 84 Y CB 1.553 39.248 38.460 -1.275 0.000 1.275 84 Y HN 0.114 nan 8.280 nan 0.000 0.460 85 S N 2.225 117.806 115.700 -0.198 0.000 2.611 85 S HA 0.696 5.167 4.470 0.000 0.000 0.268 85 S C -2.089 172.628 174.600 0.195 0.000 1.156 85 S CA -0.878 57.343 58.200 0.034 0.000 0.817 85 S CB 1.929 65.098 63.200 -0.052 0.000 1.122 85 S HN 0.967 nan 8.310 nan 0.000 0.466 86 L N 1.570 122.844 121.223 0.085 0.000 2.527 86 L HA 0.491 4.832 4.340 0.000 0.000 0.261 86 L C -2.375 174.466 176.870 -0.049 0.000 1.534 86 L CA -1.312 53.514 54.840 -0.024 0.000 0.757 86 L CB 1.714 43.539 42.059 -0.391 0.000 0.999 86 L HN 0.587 nan 8.230 nan 0.000 0.517 87 P HA 0.086 nan 4.420 nan 0.000 0.245 87 P C -0.172 177.135 177.300 0.011 0.000 1.212 87 P CA 0.550 63.654 63.100 0.007 0.000 0.774 87 P CB 0.279 31.983 31.700 0.007 0.000 0.999 88 S N -2.082 113.624 115.700 0.010 0.000 2.596 88 S HA 0.269 4.739 4.470 0.000 0.000 0.270 88 S C 0.849 175.459 174.600 0.017 0.000 1.155 88 S CA -0.742 57.468 58.200 0.017 0.000 0.827 88 S CB 0.880 64.093 63.200 0.022 0.000 1.130 88 S HN -0.205 nan 8.310 nan 0.000 0.467 89 N N 1.140 119.853 118.700 0.021 0.000 2.069 89 N HA -0.188 4.552 4.740 0.000 0.000 0.191 89 N C 1.661 177.188 175.510 0.030 0.000 1.031 89 N CA 1.849 54.913 53.050 0.022 0.000 0.852 89 N CB -0.550 37.948 38.487 0.019 0.000 1.018 89 N HN 0.673 nan 8.380 nan 0.000 0.423 90 R N 1.040 121.560 120.500 0.034 0.000 2.091 90 R HA -0.055 4.286 4.340 0.000 0.000 0.238 90 R C 2.536 178.877 176.300 0.069 0.000 1.136 90 R CA 2.073 58.201 56.100 0.047 0.000 0.959 90 R CB -1.008 29.318 30.300 0.043 0.000 0.856 90 R HN 0.431 nan 8.270 nan 0.000 0.437 91 S N -0.444 115.295 115.700 0.065 0.000 2.382 91 S HA -0.104 4.366 4.470 0.000 0.000 0.228 91 S C 2.160 176.826 174.600 0.109 0.000 1.027 91 S CA 1.055 59.312 58.200 0.094 0.000 0.991 91 S CB -0.537 62.710 63.200 0.079 0.000 0.823 91 S HN 0.409 nan 8.310 nan 0.000 0.469 92 A N 2.020 124.877 122.820 0.063 0.000 1.898 92 A HA 0.188 4.508 4.320 0.000 0.000 0.216 92 A C 2.347 179.997 177.584 0.109 0.000 1.181 92 A CA 1.361 53.432 52.037 0.056 0.000 0.620 92 A CB -0.823 18.188 19.000 0.018 0.000 0.819 92 A HN 0.552 nan 8.150 nan 0.000 0.442 93 L N -0.548 120.735 121.223 0.101 0.000 2.141 93 L HA -0.159 4.181 4.340 0.000 0.000 0.209 93 L C 1.917 178.901 176.870 0.191 0.000 1.094 93 L CA 1.192 56.114 54.840 0.136 0.000 0.763 93 L CB -0.624 41.481 42.059 0.076 0.000 0.908 93 L HN 0.280 nan 8.230 nan 0.000 0.437 94 D N 0.079 120.580 120.400 0.168 0.000 2.144 94 D HA -0.165 4.475 4.640 0.000 0.000 0.200 94 D C 2.051 178.473 176.300 0.203 0.000 0.978 94 D CA 0.987 55.104 54.000 0.196 0.000 0.833 94 D CB -0.063 40.872 40.800 0.226 0.000 0.961 94 D HN 0.136 nan 8.370 nan 0.000 0.470 95 L N 0.054 121.405 121.223 0.214 0.000 2.056 95 L HA -0.066 4.274 4.340 0.000 0.000 0.207 95 L C 2.056 178.955 176.870 0.048 0.000 1.078 95 L CA 1.315 56.233 54.840 0.131 0.000 0.749 95 L CB -0.844 41.276 42.059 0.102 0.000 0.901 95 L HN -0.044 nan 8.230 nan 0.000 0.433 96 F N 0.732 120.682 119.950 0.000 0.000 2.091 96 F HA -0.277 4.251 4.527 0.000 0.000 0.299 96 F C 2.135 177.935 175.800 -0.001 0.000 1.103 96 F CA 2.208 60.192 58.000 -0.027 0.000 1.228 96 F CB -0.537 38.430 39.000 -0.056 0.000 0.984 96 F HN 0.206 nan 8.300 nan 0.000 0.477 97 D N -1.001 119.357 120.400 -0.070 0.000 2.117 97 D HA -0.225 4.415 4.640 0.000 0.000 0.197 97 D C 2.063 178.235 176.300 -0.213 0.000 0.987 97 D CA 1.814 55.740 54.000 -0.123 0.000 0.829 97 D CB -0.601 40.235 40.800 0.060 0.000 0.961 97 D HN 0.523 nan 8.370 nan 0.000 0.460 98 H N 0.306 119.187 119.070 -0.315 0.000 2.321 98 H HA 0.009 4.565 4.556 0.000 0.000 0.300 98 H C 2.193 177.314 175.328 -0.345 0.000 1.087 98 H CA 1.296 57.074 56.048 -0.449 0.000 1.319 98 H CB -0.375 28.804 29.762 -0.971 0.000 1.379 98 H HN 0.038 nan 8.280 nan 0.000 0.501 99 L N -0.749 120.304 121.223 -0.285 0.000 2.017 99 L HA -0.205 4.135 4.340 0.000 0.000 0.208 99 L C 2.617 179.409 176.870 -0.130 0.000 1.073 99 L CA 1.396 56.189 54.840 -0.078 0.000 0.745 99 L CB -0.686 41.367 42.059 -0.011 0.000 0.894 99 L HN 0.516 nan 8.230 nan 0.000 0.432 100 W N 1.369 122.278 121.300 -0.650 0.000 2.335 100 W HA -0.219 4.441 4.660 0.000 0.000 0.311 100 W C 2.015 178.264 176.519 -0.449 0.000 1.213 100 W CA 1.612 58.549 57.345 -0.680 0.000 1.274 100 W CB -0.120 28.646 29.460 -1.158 0.000 1.148 100 W HN 0.275 nan 8.180 nan 0.000 0.498 101 N N -0.175 118.249 118.700 -0.459 0.000 2.422 101 N HA -0.056 4.684 4.740 0.000 0.000 0.181 101 N C 1.586 176.767 175.510 -0.548 0.000 1.080 101 N CA 1.040 53.806 53.050 -0.473 0.000 0.893 101 N CB 0.194 38.520 38.487 -0.269 0.000 0.973 101 N HN 0.045 nan 8.380 nan 0.000 0.456 102 S N -0.475 114.811 115.700 -0.691 0.000 2.412 102 S HA 0.123 4.593 4.470 0.000 0.000 0.223 102 S C 1.058 175.098 174.600 -0.933 0.000 1.048 102 S CA 0.387 58.009 58.200 -0.964 0.000 0.954 102 S CB 0.071 62.324 63.200 -1.578 0.000 0.840 102 S HN 0.384 nan 8.310 nan 0.000 0.503 103 Y N -0.982 119.105 120.300 -0.355 0.000 2.432 103 Y HA 0.470 5.021 4.550 0.000 0.000 0.252 103 Y C 0.568 176.114 175.900 -0.590 0.000 1.097 103 Y CA -0.621 57.270 58.100 -0.348 0.000 1.250 103 Y CB 0.372 38.684 38.460 -0.248 0.000 1.245 103 Y HN 0.105 nan 8.280 nan 0.000 0.522 104 F N -1.108 118.478 119.950 -0.608 0.000 3.084 104 F HA 0.504 5.031 4.527 0.000 0.000 0.232 104 F C 1.942 176.489 175.800 -2.089 0.000 1.511 104 F CA -0.345 56.987 58.000 -1.113 0.000 0.942 104 F CB -0.340 38.098 39.000 -0.936 0.000 1.935 104 F HN -0.293 nan 8.300 nan 0.000 0.403 105 G N -0.402 106.580 108.800 -3.030 0.000 2.880 105 G HA2 0.280 4.241 3.960 0.000 0.000 0.209 105 G HA3 0.280 4.241 3.960 0.000 0.000 0.209 105 G C 0.464 174.460 174.900 -1.507 0.000 1.157 105 G CA 0.345 43.721 45.100 -2.873 0.000 0.779 105 G HN 0.633 nan 8.290 nan 0.000 0.539 106 G N -0.278 107.551 108.800 -1.618 0.000 2.444 106 G HA2 0.411 4.372 3.960 0.000 0.000 0.268 106 G HA3 0.411 4.372 3.960 0.000 0.000 0.268 106 G C -0.540 174.073 174.900 -0.479 0.000 1.203 106 G CA -0.047 44.624 45.100 -0.716 0.000 0.835 106 G HN 0.193 nan 8.290 nan 0.000 0.543 107 S N 0.755 116.307 115.700 -0.248 0.000 2.707 107 S HA 0.571 5.041 4.470 0.000 0.000 0.303 107 S C -0.530 174.001 174.600 -0.116 0.000 1.132 107 S CA -0.817 57.266 58.200 -0.194 0.000 1.046 107 S CB 0.582 63.692 63.200 -0.151 0.000 1.004 107 S HN 0.519 nan 8.310 nan 0.000 0.483 108 K N 4.605 124.933 120.400 -0.121 0.000 2.443 108 K HA 0.387 4.707 4.320 0.000 0.000 0.252 108 K C -2.148 174.405 176.600 -0.078 0.000 0.933 108 K CA -2.218 54.023 56.287 -0.076 0.000 0.792 108 K CB 1.888 34.350 32.500 -0.064 0.000 1.185 108 K HN 0.231 nan 8.250 nan 0.000 0.425 109 P HA -0.204 nan 4.420 nan 0.000 0.218 109 P C 0.822 178.094 177.300 -0.047 0.000 1.146 109 P CA 1.226 64.297 63.100 -0.049 0.000 0.813 109 P CB 0.243 31.924 31.700 -0.031 0.000 0.778 110 S N -2.375 113.302 115.700 -0.038 0.000 2.593 110 S HA 0.098 4.568 4.470 0.000 0.000 0.217 110 S C 0.614 175.193 174.600 -0.036 0.000 0.966 110 S CA -0.145 58.039 58.200 -0.025 0.000 0.914 110 S CB -0.532 62.664 63.200 -0.007 0.000 0.776 110 S HN -0.117 nan 8.310 nan 0.000 0.523 111 V N 3.560 123.428 119.914 -0.076 0.000 2.326 111 V HA 0.417 4.537 4.120 0.000 0.000 0.281 111 V C -2.523 173.469 176.094 -0.170 0.000 1.015 111 V CA -2.058 60.170 62.300 -0.120 0.000 0.823 111 V CB 0.956 32.674 31.823 -0.175 0.000 1.009 111 V HN 0.144 nan 8.190 nan 0.000 0.436 112 P HA 0.157 nan 4.420 nan 0.000 0.267 112 P C -0.373 176.751 177.300 -0.294 0.000 1.201 112 P CA -0.137 62.855 63.100 -0.180 0.000 0.775 112 P CB 0.427 32.044 31.700 -0.138 0.000 0.854 113 R N 3.721 124.059 120.500 -0.270 0.000 2.332 113 R HA 0.203 4.543 4.340 0.000 0.000 0.306 113 R C -1.709 174.401 176.300 -0.316 0.000 1.117 113 R CA -1.718 54.186 56.100 -0.326 0.000 1.108 113 R CB 0.373 30.534 30.300 -0.231 0.000 1.126 113 R HN 0.410 nan 8.270 nan 0.000 0.548 114 P HA -0.106 nan 4.420 nan 0.000 0.218 114 P C 0.347 177.390 177.300 -0.429 0.000 1.148 114 P CA 1.287 64.062 63.100 -0.542 0.000 0.822 114 P CB 0.148 31.317 31.700 -0.885 0.000 0.784 115 F N -1.073 118.853 119.950 -0.039 0.000 2.772 115 F HA 0.434 4.962 4.527 0.000 0.000 0.302 115 F C 1.741 177.506 175.800 -0.058 0.000 1.136 115 F CA -0.318 57.665 58.000 -0.027 0.000 1.322 115 F CB 0.084 39.084 39.000 -0.001 0.000 0.967 115 F HN 0.014 nan 8.300 nan 0.000 0.513 116 G N 2.262 111.075 108.800 0.022 0.000 2.596 116 G HA2 -0.441 3.519 3.960 0.000 0.000 0.295 116 G HA3 -0.441 3.519 3.960 0.000 0.000 0.295 116 G C 0.607 175.485 174.900 -0.037 0.000 1.240 116 G CA 0.651 45.740 45.100 -0.018 0.000 0.985 116 G HN 0.477 nan 8.290 nan 0.000 0.555 117 D N 1.408 121.797 120.400 -0.020 0.000 2.336 117 D HA 0.489 5.129 4.640 0.000 0.000 0.229 117 D C 1.290 177.602 176.300 0.021 0.000 1.061 117 D CA 1.077 55.064 54.000 -0.023 0.000 0.875 117 D CB -0.644 40.153 40.800 -0.005 0.000 0.904 117 D HN 1.167 nan 8.370 nan 0.000 0.525 118 A N 0.433 123.273 122.820 0.033 0.000 2.498 118 A HA 0.283 4.603 4.320 0.000 0.000 0.239 118 A C -0.579 177.043 177.584 0.064 0.000 1.068 118 A CA -0.262 51.803 52.037 0.048 0.000 0.766 118 A CB 0.011 19.032 19.000 0.035 0.000 1.003 118 A HN 0.429 nan 8.150 nan 0.000 0.497 119 W N 4.950 126.139 121.300 -0.185 0.000 2.587 119 W HA 0.508 5.168 4.660 0.000 0.000 0.324 119 W C -1.338 174.975 176.519 -0.344 0.000 1.008 119 W CA -1.493 55.687 57.345 -0.275 0.000 1.265 119 W CB 0.377 29.722 29.460 -0.193 0.000 1.328 119 W HN 0.650 nan 8.180 nan 0.000 0.432 120 L N 5.190 126.244 121.223 -0.281 0.000 2.468 120 L HA 0.117 4.458 4.340 0.000 0.000 0.253 120 L C 1.123 177.928 176.870 -0.108 0.000 1.237 120 L CA 0.329 54.907 54.840 -0.437 0.000 0.823 120 L CB 0.629 42.164 42.059 -0.874 0.000 1.124 120 L HN 0.337 nan 8.230 nan 0.000 0.504 121 D N -0.215 120.203 120.400 0.030 0.000 2.433 121 D HA 0.262 4.903 4.640 0.000 0.000 0.211 121 D C 0.415 176.929 176.300 0.357 0.000 1.114 121 D CA 0.345 54.467 54.000 0.203 0.000 0.837 121 D CB 1.451 42.334 40.800 0.138 0.000 0.984 121 D HN 0.660 nan 8.370 nan 0.000 0.505 122 G N -0.281 108.774 108.800 0.426 0.000 2.356 122 G HA2 0.412 4.373 3.960 0.000 0.000 0.294 122 G HA3 0.412 4.373 3.960 0.000 0.000 0.294 122 G C -1.894 173.250 174.900 0.406 0.000 1.423 122 G CA -0.507 44.828 45.100 0.391 0.000 0.806 122 G HN -0.073 nan 8.290 nan 0.000 0.527 123 V N 0.348 120.416 119.914 0.257 0.000 2.709 123 V HA 0.631 4.752 4.120 0.000 0.000 0.308 123 V C -1.069 175.128 176.094 0.172 0.000 1.062 123 V CA -0.569 61.858 62.300 0.211 0.000 0.901 123 V CB 1.964 33.874 31.823 0.144 0.000 1.003 123 V HN 0.940 nan 8.190 nan 0.000 0.425 124 D N 3.215 123.737 120.400 0.203 0.000 2.362 124 D HA 0.590 5.230 4.640 0.000 0.000 0.247 124 D C -0.945 175.539 176.300 0.306 0.000 1.050 124 D CA -0.392 53.767 54.000 0.265 0.000 0.839 124 D CB 1.550 42.536 40.800 0.310 0.000 1.283 124 D HN 0.447 nan 8.370 nan 0.000 0.477 125 L N 4.351 125.753 121.223 0.298 0.000 2.262 125 L HA 0.386 4.726 4.340 0.000 0.000 0.288 125 L C -0.653 176.348 176.870 0.219 0.000 1.035 125 L CA -0.843 54.133 54.840 0.228 0.000 0.820 125 L CB 0.933 43.087 42.059 0.158 0.000 1.204 125 L HN 0.466 nan 8.230 nan 0.000 0.424 126 F N 5.681 125.688 119.950 0.096 0.000 2.334 126 F HA 0.388 4.915 4.527 0.000 0.000 0.343 126 F C -0.101 175.618 175.800 -0.136 0.000 1.136 126 F CA -0.603 57.410 58.000 0.022 0.000 1.237 126 F CB 0.417 39.535 39.000 0.196 0.000 1.525 126 F HN 0.348 nan 8.300 nan 0.000 0.528 127 L N 4.221 125.473 121.223 0.049 0.000 2.556 127 L HA 0.241 4.582 4.340 0.000 0.000 0.245 127 L C 1.175 178.162 176.870 0.195 0.000 1.174 127 L CA -0.220 54.720 54.840 0.166 0.000 1.117 127 L CB 0.491 42.609 42.059 0.098 0.000 1.409 127 L HN 0.441 nan 8.230 nan 0.000 0.411 128 E N 0.484 120.728 120.200 0.073 0.000 2.153 128 E HA -0.091 4.260 4.350 0.000 0.000 0.194 128 E C 0.291 176.697 176.600 -0.323 0.000 0.988 128 E CA 1.269 57.551 56.400 -0.196 0.000 0.811 128 E CB 0.290 29.755 29.700 -0.391 0.000 0.746 128 E HN 0.394 nan 8.360 nan 0.000 0.466 129 H N -1.537 117.597 119.070 0.106 0.000 2.572 129 H HA 0.678 5.234 4.556 0.000 0.000 0.359 129 H C 0.175 175.312 175.328 -0.319 0.000 1.134 129 H CA -0.059 55.924 56.048 -0.107 0.000 1.187 129 H CB 1.635 31.233 29.762 -0.275 0.000 1.597 129 H HN 0.197 nan 8.280 nan 0.000 0.524 130 G N 0.307 108.920 108.800 -0.313 0.000 2.328 130 G HA2 0.398 4.359 3.960 0.000 0.000 0.295 130 G HA3 0.398 4.359 3.960 0.000 0.000 0.295 130 G C -1.104 173.653 174.900 -0.239 0.000 1.413 130 G CA -0.320 44.405 45.100 -0.625 0.000 0.817 130 G HN 0.756 nan 8.290 nan 0.000 0.546 131 T N -2.363 112.154 114.554 -0.062 0.000 2.883 131 T HA 0.718 5.068 4.350 0.000 0.000 0.296 131 T C -2.481 172.325 174.700 0.177 0.000 1.117 131 T CA -1.514 60.643 62.100 0.094 0.000 1.006 131 T CB 2.602 71.496 68.868 0.045 0.000 1.191 131 T HN 0.180 nan 8.240 nan 0.000 0.508 132 P HA 0.127 nan 4.420 nan 0.000 0.225 132 P C 1.224 178.601 177.300 0.129 0.000 1.148 132 P CA 0.732 63.923 63.100 0.152 0.000 0.779 132 P CB -0.159 31.601 31.700 0.100 0.000 0.780 133 A N -1.198 121.682 122.820 0.101 0.000 2.208 133 A HA -0.010 4.310 4.320 0.000 0.000 0.209 133 A C 0.765 178.398 177.584 0.081 0.000 1.161 133 A CA 0.333 52.416 52.037 0.077 0.000 0.782 133 A CB -0.771 18.259 19.000 0.050 0.000 0.816 133 A HN 0.066 nan 8.150 nan 0.000 0.477 134 D N 0.504 120.976 120.400 0.122 0.000 2.423 134 D HA 0.156 4.796 4.640 0.000 0.000 0.238 134 D C 0.372 176.730 176.300 0.097 0.000 1.142 134 D CA 0.319 54.377 54.000 0.097 0.000 0.884 134 D CB 0.477 41.423 40.800 0.244 0.000 1.199 134 D HN -0.009 nan 8.370 nan 0.000 0.438 135 R N 2.661 123.139 120.500 -0.038 0.000 3.135 135 R HA 0.084 4.425 4.340 0.000 0.000 0.343 135 R C 0.404 176.705 176.300 0.002 0.000 1.227 135 R CA -0.443 55.666 56.100 0.014 0.000 1.227 135 R CB -0.631 29.672 30.300 0.005 0.000 1.436 135 R HN 0.514 nan 8.270 nan 0.000 0.595 136 Y N 0.954 121.369 120.300 0.192 0.000 2.497 136 Y HA -0.212 4.339 4.550 0.000 0.000 0.292 136 Y C 2.130 178.150 175.900 0.200 0.000 1.137 136 Y CA 1.280 59.506 58.100 0.210 0.000 1.285 136 Y CB 0.125 38.742 38.460 0.260 0.000 0.991 136 Y HN 0.287 nan 8.280 nan 0.000 0.556 137 D N -0.273 120.305 120.400 0.296 0.000 2.117 137 D HA -0.156 4.484 4.640 0.000 0.000 0.197 137 D C 2.036 178.419 176.300 0.139 0.000 0.987 137 D CA 1.519 55.652 54.000 0.223 0.000 0.829 137 D CB -0.865 40.037 40.800 0.171 0.000 0.961 137 D HN 0.259 nan 8.370 nan 0.000 0.460 138 V N 0.917 120.889 119.914 0.097 0.000 2.295 138 V HA -0.219 3.901 4.120 0.000 0.000 0.246 138 V C 2.722 178.830 176.094 0.024 0.000 1.049 138 V CA 1.467 63.790 62.300 0.038 0.000 1.024 138 V CB -0.733 31.105 31.823 0.025 0.000 0.648 138 V HN 0.150 nan 8.190 nan 0.000 0.447 139 L N 1.005 122.273 121.223 0.076 0.000 2.012 139 L HA -0.123 4.218 4.340 0.000 0.000 0.210 139 L C 2.469 179.373 176.870 0.055 0.000 1.073 139 L CA 2.496 57.392 54.840 0.095 0.000 0.748 139 L CB -0.979 41.177 42.059 0.162 0.000 0.891 139 L HN 0.216 nan 8.230 nan 0.000 0.431 140 A N -0.529 122.343 122.820 0.087 0.000 1.908 140 A HA -0.189 4.132 4.320 0.000 0.000 0.218 140 A C 2.279 179.806 177.584 -0.096 0.000 1.181 140 A CA 2.107 54.122 52.037 -0.036 0.000 0.627 140 A CB -1.000 18.036 19.000 0.059 0.000 0.818 140 A HN 0.526 nan 8.150 nan 0.000 0.445 141 L N -1.207 119.985 121.223 -0.051 0.000 2.141 141 L HA -0.165 4.175 4.340 0.000 0.000 0.209 141 L C 2.616 179.382 176.870 -0.175 0.000 1.094 141 L CA 1.588 56.374 54.840 -0.090 0.000 0.763 141 L CB -0.328 41.697 42.059 -0.055 0.000 0.908 141 L HN 0.414 nan 8.230 nan 0.000 0.437 142 E N 0.418 120.472 120.200 -0.243 0.000 2.072 142 E HA -0.134 4.216 4.350 0.000 0.000 0.190 142 E C 2.197 178.535 176.600 -0.436 0.000 0.982 142 E CA 0.939 57.038 56.400 -0.501 0.000 0.803 142 E CB -0.103 29.121 29.700 -0.793 0.000 0.755 142 E HN 0.328 nan 8.360 nan 0.000 0.453 143 L N -0.144 120.975 121.223 -0.173 0.000 2.083 143 L HA -0.126 4.215 4.340 0.000 0.000 0.209 143 L C 2.382 179.234 176.870 -0.031 0.000 1.083 143 L CA 1.121 55.963 54.840 0.003 0.000 0.752 143 L CB -0.477 41.577 42.059 -0.009 0.000 0.899 143 L HN 0.174 nan 8.230 nan 0.000 0.433 144 A N -0.060 122.692 122.820 -0.113 0.000 2.019 144 A HA -0.198 4.122 4.320 0.000 0.000 0.219 144 A C 2.251 179.761 177.584 -0.124 0.000 1.164 144 A CA 1.388 53.356 52.037 -0.116 0.000 0.644 144 A CB -0.335 18.588 19.000 -0.129 0.000 0.805 144 A HN 0.343 nan 8.150 nan 0.000 0.449 145 K N -0.841 119.447 120.400 -0.187 0.000 2.280 145 K HA -0.113 4.207 4.320 0.000 0.000 0.202 145 K C 0.902 177.243 176.600 -0.432 0.000 1.047 145 K CA 1.213 57.306 56.287 -0.324 0.000 0.942 145 K CB -0.179 32.046 32.500 -0.458 0.000 0.739 145 K HN 0.650 nan 8.250 nan 0.000 0.457 146 H N -0.576 118.412 119.070 -0.137 0.000 2.520 146 H HA 0.066 4.622 4.556 0.000 0.000 0.284 146 H C -0.028 175.327 175.328 0.043 0.000 1.037 146 H CA -0.079 55.944 56.048 -0.043 0.000 1.168 146 H CB 0.059 29.766 29.762 -0.092 0.000 1.497 146 H HN 0.056 nan 8.280 nan 0.000 0.547 147 N N 2.113 120.838 118.700 0.042 0.000 2.663 147 N HA 0.024 4.764 4.740 0.000 0.000 0.250 147 N C -0.704 174.797 175.510 -0.015 0.000 1.129 147 N CA -0.214 52.838 53.050 0.004 0.000 0.995 147 N CB -0.156 38.301 38.487 -0.049 0.000 1.324 147 N HN 0.056 nan 8.380 nan 0.000 0.512 148 I N 2.952 123.530 120.570 0.014 0.000 2.315 148 I HA 0.257 4.427 4.170 0.000 0.000 0.291 148 I C 0.444 176.549 176.117 -0.020 0.000 1.006 148 I CA -0.372 60.929 61.300 0.001 0.000 1.265 148 I CB 0.753 38.773 38.000 0.032 0.000 1.387 148 I HN 0.308 nan 8.210 nan 0.000 0.475 149 R N 4.347 124.835 120.500 -0.019 0.000 2.396 149 R HA 0.547 4.887 4.340 0.000 0.000 0.292 149 R C -0.039 176.256 176.300 -0.009 0.000 1.240 149 R CA -0.479 55.611 56.100 -0.016 0.000 1.270 149 R CB 1.233 31.526 30.300 -0.010 0.000 1.108 149 R HN 0.950 nan 8.270 nan 0.000 0.573 150 G N 0.883 109.678 108.800 -0.010 0.000 3.322 150 G HA2 0.244 4.205 3.960 0.000 0.000 0.686 150 G HA3 0.244 4.205 3.960 0.000 0.000 0.686 150 G C 0.030 174.927 174.900 -0.004 0.000 1.015 150 G CA -0.574 44.522 45.100 -0.007 0.000 0.826 150 G HN 0.925 nan 8.290 nan 0.000 0.538 151 G N 2.471 111.269 108.800 -0.003 0.000 2.373 151 G HA2 0.466 4.426 3.960 0.000 0.000 0.634 151 G HA3 0.466 4.426 3.960 0.000 0.000 0.634 151 G C -2.501 172.406 174.900 0.012 0.000 1.267 151 G CA 0.079 45.182 45.100 0.005 0.000 1.008 151 G HN 1.500 nan 8.290 nan 0.000 0.497 152 P HA 0.552 nan 4.420 nan 0.000 0.271 152 P C 0.790 178.139 177.300 0.082 0.000 1.220 152 P CA 1.593 64.724 63.100 0.052 0.000 0.768 152 P CB 0.896 32.636 31.700 0.066 0.000 0.848 153 G N 1.986 110.837 108.800 0.085 0.000 2.428 153 G HA2 0.170 4.131 3.960 0.000 0.000 0.202 153 G HA3 0.170 4.131 3.960 0.000 0.000 0.202 153 G C -1.444 173.433 174.900 -0.039 0.000 1.247 153 G CA -0.246 44.924 45.100 0.116 0.000 1.020 153 G HN 0.861 nan 8.290 nan 0.000 0.529 154 K N -1.483 118.901 120.400 -0.026 0.000 2.579 154 K HA 0.720 5.041 4.320 0.000 0.000 0.284 154 K C -3.369 173.212 176.600 -0.032 0.000 0.990 154 K CA -1.738 54.481 56.287 -0.114 0.000 0.880 154 K CB 1.692 33.996 32.500 -0.327 0.000 1.488 154 K HN 0.502 nan 8.250 nan 0.000 0.425 155 P HA 0.089 nan 4.420 nan 0.000 0.269 155 P C -1.175 176.044 177.300 -0.134 0.000 1.209 155 P CA -0.367 62.636 63.100 -0.162 0.000 0.776 155 P CB 0.452 31.988 31.700 -0.273 0.000 0.876 156 L N 3.437 124.569 121.223 -0.151 0.000 2.406 156 L HA 0.341 4.682 4.340 0.000 0.000 0.270 156 L C -0.565 176.216 176.870 -0.148 0.000 0.982 156 L CA -0.593 54.240 54.840 -0.011 0.000 0.843 156 L CB 0.669 42.821 42.059 0.155 0.000 1.225 156 L HN 0.425 nan 8.230 nan 0.000 0.412 157 H N 5.916 125.041 119.070 0.091 0.000 2.820 157 H HA 0.208 4.764 4.556 0.000 0.000 0.278 157 H C -0.566 174.767 175.328 0.008 0.000 1.142 157 H CA -0.503 55.564 56.048 0.033 0.000 1.346 157 H CB 1.577 31.356 29.762 0.029 0.000 1.438 157 H HN 0.364 nan 8.280 nan 0.000 0.473 158 L N 4.587 125.816 121.223 0.010 0.000 2.265 158 L HA 0.268 4.608 4.340 0.000 0.000 0.288 158 L C 0.270 177.097 176.870 -0.071 0.000 1.058 158 L CA -0.120 54.650 54.840 -0.117 0.000 0.809 158 L CB 0.969 42.812 42.059 -0.361 0.000 1.179 158 L HN 0.656 nan 8.230 nan 0.000 0.429 159 T N 2.323 116.917 114.554 0.068 0.000 2.883 159 T HA 0.953 5.304 4.350 0.000 0.000 0.296 159 T C -0.682 174.186 174.700 0.281 0.000 1.117 159 T CA -0.393 61.779 62.100 0.121 0.000 1.006 159 T CB 1.669 70.517 68.868 -0.035 0.000 1.191 159 T HN 0.910 nan 8.240 nan 0.000 0.508 160 A N 0.865 123.728 122.820 0.071 0.000 2.435 160 A HA 0.779 5.099 4.320 0.000 0.000 0.304 160 A C -0.311 177.224 177.584 -0.080 0.000 1.064 160 A CA -0.889 51.142 52.037 -0.011 0.000 0.727 160 A CB 1.649 20.488 19.000 -0.267 0.000 1.284 160 A HN 0.873 nan 8.150 nan 0.000 0.415 161 T N 1.972 116.526 114.554 -0.000 0.000 2.791 161 T HA 0.567 4.917 4.350 0.000 0.000 0.288 161 T C -0.128 174.331 174.700 -0.401 0.000 0.999 161 T CA -0.285 61.777 62.100 -0.063 0.000 0.952 161 T CB 0.639 69.610 68.868 0.172 0.000 0.938 161 T HN 1.383 nan 8.240 nan 0.000 0.444 162 V N 1.681 121.373 119.914 -0.369 0.000 3.046 162 V HA 0.703 4.824 4.120 0.000 0.000 0.316 162 V C 0.027 175.957 176.094 -0.274 0.000 1.104 162 V CA -1.561 60.531 62.300 -0.348 0.000 1.006 162 V CB 1.627 33.209 31.823 -0.402 0.000 1.058 162 V HN 0.710 nan 8.190 nan 0.000 0.440 163 R N 0.606 121.024 120.500 -0.136 0.000 2.738 163 R HA 0.223 4.563 4.340 0.000 0.000 0.268 163 R C 1.353 177.735 176.300 0.136 0.000 1.062 163 R CA 0.369 56.443 56.100 -0.043 0.000 1.158 163 R CB 0.570 30.876 30.300 0.011 0.000 1.046 163 R HN 1.036 nan 8.270 nan 0.000 0.493 164 c N 2.026 120.714 118.600 0.146 0.000 2.413 164 c HA -0.021 4.549 4.570 0.000 0.000 0.276 164 c C 1.417 175.809 174.090 0.503 0.000 1.236 164 c CA 1.009 57.521 56.329 0.304 0.000 1.735 164 c CB -1.159 41.491 42.510 0.233 0.000 2.031 164 c HN 0.869 nan 8.230 nan 0.000 0.474 165 G N -0.661 108.351 108.800 0.352 0.000 2.380 165 G HA2 0.331 4.291 3.960 0.000 0.000 0.242 165 G HA3 0.331 4.291 3.960 0.000 0.000 0.242 165 G C -1.066 173.997 174.900 0.272 0.000 1.298 165 G CA 0.048 45.324 45.100 0.293 0.000 0.878 165 G HN 0.651 nan 8.290 nan 0.000 0.542 166 Y N 4.109 124.396 120.300 -0.022 0.000 2.393 166 Y HA 0.571 5.122 4.550 0.000 0.000 0.341 166 Y C -1.705 174.054 175.900 -0.236 0.000 0.988 166 Y CA -2.014 55.861 58.100 -0.375 0.000 1.078 166 Y CB 2.020 40.061 38.460 -0.697 0.000 1.203 166 Y HN 0.511 nan 8.280 nan 0.000 0.453 167 P HA 0.343 nan 4.420 nan 0.000 0.278 167 P C -2.833 174.055 177.300 -0.687 0.000 1.258 167 P CA -1.377 60.830 63.100 -1.488 0.000 0.811 167 P CB 0.791 31.861 31.700 -1.050 0.000 1.063 168 P HA 0.175 nan 4.420 nan 0.000 0.274 168 P C -0.353 176.824 177.300 -0.205 0.000 1.256 168 P CA -0.343 62.641 63.100 -0.194 0.000 0.795 168 P CB 0.300 31.996 31.700 -0.007 0.000 1.038 169 A N 0.543 123.259 122.820 -0.173 0.000 2.492 169 A HA 0.313 4.634 4.320 0.000 0.000 0.236 169 A C 1.758 179.217 177.584 -0.209 0.000 1.078 169 A CA 0.441 52.377 52.037 -0.167 0.000 0.773 169 A CB -0.697 18.214 19.000 -0.147 0.000 1.023 169 A HN 0.604 nan 8.150 nan 0.000 0.504 170 A N 0.487 123.263 122.820 -0.074 0.000 1.940 170 A HA -0.164 4.156 4.320 0.000 0.000 0.219 170 A C 1.726 179.323 177.584 0.023 0.000 1.176 170 A CA 2.303 54.330 52.037 -0.016 0.000 0.631 170 A CB -1.345 17.683 19.000 0.046 0.000 0.814 170 A HN 1.242 nan 8.150 nan 0.000 0.446 171 H N -1.940 117.185 119.070 0.090 0.000 2.421 171 H HA 0.013 4.569 4.556 0.000 0.000 0.298 171 H C 1.569 176.970 175.328 0.122 0.000 1.087 171 H CA 1.350 57.495 56.048 0.161 0.000 1.330 171 H CB -0.639 29.267 29.762 0.240 0.000 1.388 171 H HN 0.144 nan 8.280 nan 0.000 0.526 172 V N 1.098 120.783 119.914 -0.382 0.000 2.323 172 V HA -0.095 4.025 4.120 0.000 0.000 0.244 172 V C 2.837 178.860 176.094 -0.118 0.000 1.041 172 V CA 1.703 63.852 62.300 -0.252 0.000 1.025 172 V CB -1.037 30.599 31.823 -0.312 0.000 0.656 172 V HN 0.758 nan 8.190 nan 0.000 0.451 173 G N -0.126 108.625 108.800 -0.081 0.000 2.469 173 G HA2 -0.338 3.622 3.960 0.000 0.000 0.220 173 G HA3 -0.338 3.622 3.960 0.000 0.000 0.220 173 G C 1.714 176.648 174.900 0.056 0.000 1.136 173 G CA 1.153 46.258 45.100 0.009 0.000 0.759 173 G HN 0.441 nan 8.290 nan 0.000 0.562 174 R N 0.482 121.023 120.500 0.068 0.000 2.081 174 R HA 0.043 4.383 4.340 0.000 0.000 0.235 174 R C 2.862 179.246 176.300 0.140 0.000 1.131 174 R CA 1.503 57.671 56.100 0.114 0.000 0.960 174 R CB -0.364 30.022 30.300 0.144 0.000 0.856 174 R HN 0.297 nan 8.270 nan 0.000 0.436 175 A N 0.966 123.867 122.820 0.135 0.000 1.873 175 A HA -0.099 4.221 4.320 0.000 0.000 0.215 175 A C 2.164 179.801 177.584 0.089 0.000 1.186 175 A CA 1.159 53.305 52.037 0.182 0.000 0.616 175 A CB -0.541 18.563 19.000 0.173 0.000 0.823 175 A HN 0.343 nan 8.150 nan 0.000 0.442 176 L N -0.687 120.426 121.223 -0.183 0.000 2.201 176 L HA -0.130 4.210 4.340 0.000 0.000 0.212 176 L C 2.865 179.822 176.870 0.146 0.000 1.105 176 L CA 0.734 55.405 54.840 -0.281 0.000 0.775 176 L CB -0.506 41.233 42.059 -0.535 0.000 0.913 176 L HN 0.438 nan 8.230 nan 0.000 0.440 177 A N 0.287 123.230 122.820 0.204 0.000 2.121 177 A HA -0.166 4.155 4.320 0.000 0.000 0.218 177 A C 2.372 180.076 177.584 0.199 0.000 1.154 177 A CA 1.725 53.901 52.037 0.231 0.000 0.679 177 A CB -0.805 18.291 19.000 0.160 0.000 0.795 177 A HN 0.537 nan 8.150 nan 0.000 0.458 178 T N -3.645 111.036 114.554 0.213 0.000 2.929 178 T HA 0.195 4.545 4.350 0.000 0.000 0.271 178 T C 1.705 176.515 174.700 0.183 0.000 1.085 178 T CA 1.375 63.587 62.100 0.187 0.000 1.125 178 T CB -0.603 68.388 68.868 0.206 0.000 0.874 178 T HN 1.680 nan 8.240 nan 0.000 0.494 179 G N 1.697 110.643 108.800 0.243 0.000 2.179 179 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 179 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 179 G C 0.497 175.513 174.900 0.193 0.000 0.977 179 G CA 0.290 45.525 45.100 0.226 0.000 0.641 179 G HN 0.989 nan 8.290 nan 0.000 0.533 180 I N -2.538 118.143 120.570 0.185 0.000 3.927 180 I HA 0.590 4.761 4.170 0.000 0.000 0.332 180 I C 0.270 176.384 176.117 -0.005 0.000 1.485 180 I CA -2.109 59.232 61.300 0.067 0.000 1.131 180 I CB -0.515 37.480 38.000 -0.008 0.000 1.092 180 I HN -0.052 nan 8.210 nan 0.000 0.410 181 F N 2.102 122.041 119.950 -0.018 0.000 2.504 181 F HA 0.236 4.764 4.527 0.000 0.000 0.369 181 F C 1.843 177.599 175.800 -0.074 0.000 1.082 181 F CA 0.185 58.145 58.000 -0.067 0.000 1.216 181 F CB 0.798 39.713 39.000 -0.142 0.000 1.108 181 F HN 0.246 nan 8.300 nan 0.000 0.554 182 E N 3.406 123.618 120.200 0.020 0.000 2.072 182 E HA -0.060 4.290 4.350 0.000 0.000 0.191 182 E C 0.055 176.644 176.600 -0.018 0.000 0.985 182 E CA 0.965 57.380 56.400 0.026 0.000 0.801 182 E CB 0.401 30.134 29.700 0.056 0.000 0.750 182 E HN 0.589 nan 8.360 nan 0.000 0.452 183 R N -0.593 119.847 120.500 -0.100 0.000 2.698 183 R HA 0.539 4.879 4.340 0.000 0.000 0.275 183 R C -1.531 174.477 176.300 -0.487 0.000 1.001 183 R CA -0.800 55.132 56.100 -0.280 0.000 0.896 183 R CB 2.622 32.717 30.300 -0.342 0.000 1.218 183 R HN -0.141 nan 8.270 nan 0.000 0.462 184 V N 2.010 121.488 119.914 -0.727 0.000 2.588 184 V HA 0.308 4.428 4.120 0.000 0.000 0.304 184 V C -1.018 174.755 176.094 -0.535 0.000 1.042 184 V CA -0.918 60.929 62.300 -0.754 0.000 0.877 184 V CB 1.801 33.059 31.823 -0.941 0.000 0.996 184 V HN 0.741 nan 8.190 nan 0.000 0.425 185 H N 2.828 121.827 119.070 -0.119 0.000 2.556 185 H HA 0.543 5.099 4.556 0.000 0.000 0.310 185 H C -0.447 174.876 175.328 -0.008 0.000 1.057 185 H CA -0.699 55.390 56.048 0.069 0.000 1.264 185 H CB 1.456 31.303 29.762 0.141 0.000 1.404 185 H HN 0.401 nan 8.280 nan 0.000 0.462 186 V N 4.972 125.009 119.914 0.204 0.000 2.348 186 V HA 0.172 4.293 4.120 0.000 0.000 0.270 186 V C 0.554 176.724 176.094 0.128 0.000 1.037 186 V CA -0.657 61.673 62.300 0.050 0.000 0.872 186 V CB 0.295 32.222 31.823 0.174 0.000 1.002 186 V HN 0.773 nan 8.190 nan 0.000 0.464 187 R N 2.920 123.395 120.500 -0.042 0.000 2.401 187 R HA 0.255 4.596 4.340 0.000 0.000 0.299 187 R C 0.998 177.191 176.300 -0.178 0.000 1.064 187 R CA 0.469 56.439 56.100 -0.217 0.000 1.000 187 R CB 0.534 30.518 30.300 -0.527 0.000 0.973 187 R HN 0.884 nan 8.270 nan 0.000 0.438 188 T N -1.234 113.247 114.554 -0.122 0.000 3.091 188 T HA 0.049 4.400 4.350 0.000 0.000 0.277 188 T C 0.597 175.291 174.700 -0.010 0.000 0.996 188 T CA -0.407 61.692 62.100 -0.001 0.000 0.897 188 T CB 0.079 68.977 68.868 0.051 0.000 1.109 188 T HN 0.697 nan 8.240 nan 0.000 0.534 189 Y N 0.132 120.461 120.300 0.049 0.000 2.507 189 Y HA 0.630 5.180 4.550 0.000 0.000 0.254 189 Y C 0.314 176.238 175.900 0.040 0.000 1.171 189 Y CA -1.386 56.741 58.100 0.045 0.000 1.238 189 Y CB -0.210 38.288 38.460 0.064 0.000 1.148 189 Y HN 0.174 nan 8.280 nan 0.000 0.525 190 E N 0.443 120.546 120.200 -0.161 0.000 2.292 190 E HA 0.296 4.646 4.350 0.000 0.000 0.258 190 E C 0.099 176.700 176.600 0.002 0.000 1.115 190 E CA -0.462 55.899 56.400 -0.064 0.000 0.929 190 E CB 1.008 30.622 29.700 -0.143 0.000 1.161 190 E HN 0.113 nan 8.360 nan 0.000 0.453 191 S N 0.926 116.627 115.700 0.002 0.000 2.685 191 S HA 0.035 4.505 4.470 0.000 0.000 0.240 191 S C -0.702 173.876 174.600 -0.035 0.000 0.967 191 S CA -0.158 58.032 58.200 -0.016 0.000 1.009 191 S CB -0.250 62.933 63.200 -0.028 0.000 0.776 191 S HN 0.319 nan 8.310 nan 0.000 0.467 192 D N 2.426 122.819 120.400 -0.011 0.000 2.349 192 D HA 0.041 4.681 4.640 0.000 0.000 0.266 192 D C 0.955 177.224 176.300 -0.053 0.000 1.293 192 D CA 0.053 54.052 54.000 -0.001 0.000 0.926 192 D CB 0.718 41.552 40.800 0.056 0.000 1.090 192 D HN 0.192 nan 8.370 nan 0.000 0.502 193 K N 1.927 122.207 120.400 -0.200 0.000 2.160 193 K HA -0.166 4.155 4.320 0.000 0.000 0.206 193 K C 0.648 176.947 176.600 -0.502 0.000 1.047 193 K CA 1.228 57.239 56.287 -0.460 0.000 0.930 193 K CB 0.080 32.124 32.500 -0.760 0.000 0.720 193 K HN 0.508 nan 8.250 nan 0.000 0.450 194 W N -1.233 120.105 121.300 0.063 0.000 3.220 194 W HA 0.246 4.907 4.660 0.000 0.000 0.328 194 W C -0.089 176.489 176.519 0.097 0.000 1.205 194 W CA -1.005 56.383 57.345 0.071 0.000 1.773 194 W CB 0.587 30.080 29.460 0.055 0.000 1.086 194 W HN -0.048 nan 8.180 nan 0.000 0.622 195 c N 3.334 122.090 118.600 0.259 0.000 3.296 195 c HA 0.368 4.938 4.570 0.000 0.000 0.317 195 c C -0.634 173.585 174.090 0.216 0.000 1.040 195 c CA -0.660 55.825 56.329 0.260 0.000 1.352 195 c CB -1.752 40.915 42.510 0.262 0.000 1.797 195 c HN 0.485 nan 8.230 nan 0.000 0.552 196 N N 1.333 120.179 118.700 0.243 0.000 3.116 196 N HA 0.264 5.004 4.740 0.000 0.000 0.244 196 N C 0.399 176.066 175.510 0.261 0.000 1.485 196 N CA -0.609 52.561 53.050 0.199 0.000 0.884 196 N CB 0.596 39.149 38.487 0.110 0.000 1.415 196 N HN 0.077 nan 8.380 nan 0.000 0.524 197 Q N -0.249 119.626 119.800 0.125 0.000 2.181 197 Q HA -0.064 4.276 4.340 0.000 0.000 0.205 197 Q C 0.438 176.545 176.000 0.178 0.000 0.980 197 Q CA 1.423 57.243 55.803 0.028 0.000 0.862 197 Q CB -0.523 28.133 28.738 -0.138 0.000 0.905 197 Q HN 0.573 nan 8.270 nan 0.000 0.429 198 N N -0.124 118.671 118.700 0.159 0.000 2.396 198 N HA 0.002 4.743 4.740 0.000 0.000 0.180 198 N C 0.457 176.071 175.510 0.174 0.000 1.028 198 N CA 0.376 53.517 53.050 0.152 0.000 0.893 198 N CB 0.636 39.192 38.487 0.116 0.000 0.967 198 N HN 0.168 nan 8.380 nan 0.000 0.440 199 L N -1.210 120.142 121.223 0.214 0.000 2.737 199 L HA 0.378 4.718 4.340 0.000 0.000 0.261 199 L C 0.070 177.098 176.870 0.263 0.000 0.949 199 L CA -0.154 54.815 54.840 0.215 0.000 0.952 199 L CB 0.948 43.106 42.059 0.166 0.000 1.337 199 L HN 0.250 nan 8.230 nan 0.000 0.430 200 G N 3.158 112.100 108.800 0.236 0.000 2.194 200 G HA2 -0.293 3.667 3.960 0.000 0.000 0.236 200 G HA3 -0.293 3.667 3.960 0.000 0.000 0.236 200 G C 0.708 175.721 174.900 0.189 0.000 0.987 200 G CA 0.532 45.751 45.100 0.198 0.000 0.635 200 G HN 0.899 nan 8.290 nan 0.000 0.520 201 W N 1.131 122.524 121.300 0.155 0.000 2.363 201 W HA 0.034 4.694 4.660 0.000 0.000 0.296 201 W C 1.439 178.089 176.519 0.218 0.000 1.212 201 W CA 1.496 58.950 57.345 0.182 0.000 1.260 201 W CB -0.691 28.850 29.460 0.135 0.000 1.131 201 W HN 0.490 nan 8.180 nan 0.000 0.530 202 E N 0.978 120.515 120.200 -1.104 0.000 2.072 202 E HA -0.073 4.277 4.350 0.000 0.000 0.191 202 E C 2.626 179.028 176.600 -0.331 0.000 0.985 202 E CA 1.742 57.449 56.400 -1.155 0.000 0.801 202 E CB -0.690 28.389 29.700 -1.036 0.000 0.750 202 E HN 0.241 nan 8.360 nan 0.000 0.452 203 G N -0.075 108.616 108.800 -0.181 0.000 2.432 203 G HA2 -0.230 3.731 3.960 0.000 0.000 0.219 203 G HA3 -0.230 3.731 3.960 0.000 0.000 0.219 203 G C 1.724 176.625 174.900 0.002 0.000 1.135 203 G CA 0.789 45.847 45.100 -0.069 0.000 0.767 203 G HN 0.231 nan 8.290 nan 0.000 0.550 204 S N -0.987 114.778 115.700 0.108 0.000 2.371 204 S HA -0.055 4.416 4.470 0.000 0.000 0.224 204 S C 1.755 176.554 174.600 0.332 0.000 1.029 204 S CA 0.705 59.046 58.200 0.235 0.000 0.978 204 S CB -0.348 63.090 63.200 0.398 0.000 0.833 204 S HN 0.611 nan 8.310 nan 0.000 0.466 205 W N 2.612 124.001 121.300 0.149 0.000 2.338 205 W HA -0.191 4.469 4.660 0.000 0.000 0.304 205 W C 1.243 177.743 176.519 -0.032 0.000 1.212 205 W CA 1.721 59.146 57.345 0.133 0.000 1.264 205 W CB -0.485 29.015 29.460 0.067 0.000 1.142 205 W HN 0.311 nan 8.180 nan 0.000 0.512 206 D N 0.260 120.661 120.400 0.001 0.000 2.104 206 D HA -0.200 4.440 4.640 0.000 0.000 0.194 206 D C 2.009 178.127 176.300 -0.304 0.000 0.994 206 D CA 1.857 55.769 54.000 -0.147 0.000 0.830 206 D CB -0.429 40.312 40.800 -0.099 0.000 0.959 206 D HN 0.276 nan 8.370 nan 0.000 0.452 207 K N -0.438 119.751 120.400 -0.351 0.000 2.057 207 K HA -0.122 4.198 4.320 0.000 0.000 0.206 207 K C 2.286 178.308 176.600 -0.964 0.000 1.050 207 K CA 0.829 56.703 56.287 -0.689 0.000 0.935 207 K CB -0.187 31.843 32.500 -0.782 0.000 0.715 207 K HN 0.210 nan 8.250 nan 0.000 0.439 208 W N 1.291 122.147 121.300 -0.739 0.000 2.354 208 W HA -0.213 4.447 4.660 0.000 0.000 0.315 208 W C 2.736 178.678 176.519 -0.962 0.000 1.206 208 W CA 1.842 58.807 57.345 -0.633 0.000 1.290 208 W CB -0.648 28.536 29.460 -0.459 0.000 1.152 208 W HN 0.206 nan 8.180 nan 0.000 0.489 209 T N -2.374 111.612 114.554 -0.947 0.000 2.867 209 T HA -0.054 4.296 4.350 0.000 0.000 0.268 209 T C 1.794 176.234 174.700 -0.432 0.000 1.057 209 T CA 1.281 62.793 62.100 -0.979 0.000 1.136 209 T CB -0.818 67.526 68.868 -0.874 0.000 0.874 209 T HN 0.095 nan 8.240 nan 0.000 0.466 210 A N 1.717 124.303 122.820 -0.389 0.000 1.930 210 A HA 0.443 4.763 4.320 0.000 0.000 0.217 210 A C 2.738 180.160 177.584 -0.270 0.000 1.175 210 A CA 1.507 53.379 52.037 -0.274 0.000 0.627 210 A CB -1.202 17.632 19.000 -0.277 0.000 0.815 210 A HN 0.709 nan 8.150 nan 0.000 0.443 211 A N -1.930 120.661 122.820 -0.381 0.000 2.014 211 A HA 0.156 4.477 4.320 0.000 0.000 0.218 211 A C 0.588 177.792 177.584 -0.634 0.000 1.163 211 A CA 0.771 52.490 52.037 -0.530 0.000 0.652 211 A CB -0.308 18.289 19.000 -0.672 0.000 0.808 211 A HN 0.528 nan 8.150 nan 0.000 0.449 212 Y N -0.842 119.519 120.300 0.102 0.000 2.511 212 Y HA 0.291 4.841 4.550 0.000 0.000 0.356 212 Y C -1.885 174.156 175.900 0.234 0.000 1.002 212 Y CA -2.308 55.933 58.100 0.234 0.000 1.127 212 Y CB 0.786 39.507 38.460 0.435 0.000 1.137 212 Y HN 0.180 nan 8.280 nan 0.000 0.652 213 P HA -0.174 nan 4.420 nan 0.000 0.221 213 P C 1.220 178.631 177.300 0.186 0.000 1.145 213 P CA 1.486 64.678 63.100 0.154 0.000 0.795 213 P CB 0.423 32.165 31.700 0.071 0.000 0.775 214 A N -1.066 121.874 122.820 0.200 0.000 2.218 214 A HA 0.123 4.443 4.320 0.000 0.000 0.209 214 A C 1.020 178.705 177.584 0.168 0.000 1.168 214 A CA 0.596 52.732 52.037 0.164 0.000 0.804 214 A CB -0.783 18.303 19.000 0.143 0.000 0.834 214 A HN 0.143 nan 8.150 nan 0.000 0.482 215 T N 1.412 116.100 114.554 0.223 0.000 2.867 215 T HA 0.394 4.744 4.350 0.000 0.000 0.282 215 T C -0.034 174.723 174.700 0.096 0.000 1.000 215 T CA -0.591 61.569 62.100 0.101 0.000 1.042 215 T CB 0.916 69.787 68.868 0.005 0.000 0.973 215 T HN 0.202 nan 8.240 nan 0.000 0.465 216 R N 2.041 122.539 120.500 -0.004 0.000 2.308 216 R HA 0.371 4.712 4.340 0.000 0.000 0.305 216 R C -0.964 175.298 176.300 -0.065 0.000 1.053 216 R CA -0.187 55.957 56.100 0.074 0.000 0.957 216 R CB 0.438 30.817 30.300 0.132 0.000 1.022 216 R HN 0.522 nan 8.270 nan 0.000 0.461 217 F N 2.493 122.496 119.950 0.090 0.000 2.436 217 F HA 0.324 4.851 4.527 0.000 0.000 0.340 217 F C -0.151 175.846 175.800 0.329 0.000 1.113 217 F CA -0.662 57.410 58.000 0.120 0.000 1.022 217 F CB 1.125 39.969 39.000 -0.259 0.000 1.128 217 F HN 0.312 nan 8.300 nan 0.000 0.466 218 Y N 2.028 122.540 120.300 0.355 0.000 2.352 218 Y HA 0.499 5.050 4.550 0.000 0.000 0.339 218 Y C -0.270 175.957 175.900 0.545 0.000 0.992 218 Y CA -1.398 56.927 58.100 0.374 0.000 1.100 218 Y CB 1.541 40.224 38.460 0.371 0.000 1.192 218 Y HN 0.165 nan 8.280 nan 0.000 0.458 219 V N 3.452 123.654 119.914 0.481 0.000 2.427 219 V HA 0.366 4.487 4.120 0.000 0.000 0.268 219 V C 0.691 176.968 176.094 0.306 0.000 1.046 219 V CA -0.631 61.827 62.300 0.263 0.000 0.970 219 V CB 0.491 32.245 31.823 -0.116 0.000 1.001 219 V HN 0.952 nan 8.190 nan 0.000 0.476 220 G N 5.858 114.862 108.800 0.340 0.000 2.333 220 G HA2 0.594 4.555 3.960 0.000 0.000 0.290 220 G HA3 0.594 4.555 3.960 0.000 0.000 0.290 220 G C -0.754 174.421 174.900 0.459 0.000 1.150 220 G CA -0.380 44.974 45.100 0.423 0.000 0.895 220 G HN 0.589 nan 8.290 nan 0.000 0.444 221 L N 1.223 122.688 121.223 0.404 0.000 2.354 221 L HA 0.494 4.834 4.340 0.000 0.000 0.269 221 L C 0.496 177.406 176.870 0.066 0.000 1.005 221 L CA -0.966 54.049 54.840 0.292 0.000 0.819 221 L CB 2.597 44.809 42.059 0.255 0.000 1.311 221 L HN 0.481 nan 8.230 nan 0.000 0.423 222 T N 0.524 115.035 114.554 -0.070 0.000 2.889 222 T HA 0.419 4.769 4.350 0.000 0.000 0.291 222 T C 0.744 175.357 174.700 -0.145 0.000 0.995 222 T CA 0.029 62.018 62.100 -0.184 0.000 1.092 222 T CB 1.344 70.123 68.868 -0.147 0.000 0.954 222 T HN 0.717 nan 8.240 nan 0.000 0.506 223 A N 3.455 126.235 122.820 -0.067 0.000 2.275 223 A HA 0.226 4.546 4.320 0.000 0.000 0.212 223 A C 0.799 178.266 177.584 -0.194 0.000 1.201 223 A CA -0.146 51.808 52.037 -0.137 0.000 0.843 223 A CB -0.146 18.952 19.000 0.163 0.000 0.873 223 A HN 0.788 nan 8.150 nan 0.000 0.492 224 D N 1.249 121.378 120.400 -0.452 0.000 2.374 224 D HA 0.126 4.767 4.640 0.000 0.000 0.240 224 D C 0.287 176.179 176.300 -0.680 0.000 1.229 224 D CA -0.225 53.300 54.000 -0.792 0.000 0.895 224 D CB 0.672 40.572 40.800 -1.500 0.000 1.046 224 D HN 0.372 nan 8.370 nan 0.000 0.498 225 D N 2.722 122.594 120.400 -0.881 0.000 2.378 225 D HA -0.121 4.520 4.640 0.000 0.000 0.227 225 D C 0.746 176.427 176.300 -1.031 0.000 1.012 225 D CA 0.636 53.649 54.000 -1.645 0.000 0.905 225 D CB 0.036 39.936 40.800 -1.500 0.000 0.895 225 D HN 0.379 nan 8.370 nan 0.000 0.532 226 K N -0.200 119.842 120.400 -0.597 0.000 2.367 226 K HA 0.076 4.396 4.320 0.000 0.000 0.194 226 K C 0.700 177.135 176.600 -0.276 0.000 1.027 226 K CA -0.147 55.913 56.287 -0.378 0.000 1.075 226 K CB 0.472 32.813 32.500 -0.264 0.000 0.845 226 K HN 0.004 nan 8.250 nan 0.000 0.529 227 S N 0.747 116.300 115.700 -0.246 0.000 2.562 227 S HA -0.030 4.440 4.470 0.000 0.000 0.281 227 S C 1.162 175.766 174.600 0.007 0.000 1.333 227 S CA -0.434 57.723 58.200 -0.072 0.000 1.052 227 S CB 0.393 63.582 63.200 -0.018 0.000 0.884 227 S HN 0.265 nan 8.310 nan 0.000 0.506 228 H N 3.094 122.186 119.070 0.036 0.000 2.460 228 H HA -0.091 4.465 4.556 0.000 0.000 0.297 228 H C 0.991 176.381 175.328 0.103 0.000 1.103 228 H CA 1.767 57.852 56.048 0.062 0.000 1.292 228 H CB 0.285 30.069 29.762 0.038 0.000 1.376 228 H HN 0.644 nan 8.280 nan 0.000 0.531 229 Q N -0.914 119.022 119.800 0.226 0.000 2.188 229 Q HA 0.060 4.400 4.340 0.000 0.000 0.212 229 Q C -0.231 175.891 176.000 0.203 0.000 0.846 229 Q CA -0.381 55.539 55.803 0.195 0.000 0.989 229 Q CB 0.118 28.965 28.738 0.181 0.000 1.114 229 Q HN 0.303 nan 8.270 nan 0.000 0.488 230 W N 0.697 121.990 121.300 -0.011 0.000 2.170 230 W HA 0.267 4.927 4.660 0.000 0.000 0.342 230 W C -0.609 175.912 176.519 0.005 0.000 1.294 230 W CA -0.130 57.174 57.345 -0.067 0.000 1.246 230 W CB 0.617 29.997 29.460 -0.134 0.000 1.156 230 W HN -0.196 nan 8.180 nan 0.000 0.572 231 V N 7.175 126.729 119.914 -0.600 0.000 2.409 231 V HA 0.069 4.189 4.120 0.000 0.000 0.291 231 V C 0.458 175.876 176.094 -1.126 0.000 1.020 231 V CA -1.087 60.880 62.300 -0.555 0.000 0.848 231 V CB 0.715 32.377 31.823 -0.267 0.000 0.990 231 V HN 0.500 nan 8.190 nan 0.000 0.430 232 H N 8.506 126.956 119.070 -1.033 0.000 3.038 232 H HA 0.047 4.603 4.556 0.000 0.000 0.338 232 H C -1.509 173.610 175.328 -0.349 0.000 1.041 232 H CA -0.911 54.616 56.048 -0.869 0.000 1.394 232 H CB 1.869 31.509 29.762 -0.204 0.000 1.357 232 H HN 0.367 nan 8.280 nan 0.000 0.600 233 P HA -0.196 nan 4.420 nan 0.000 0.218 233 P C 1.240 178.641 177.300 0.169 0.000 1.148 233 P CA 1.896 65.053 63.100 0.095 0.000 0.822 233 P CB 0.099 31.871 31.700 0.119 0.000 0.784 234 K N -0.405 120.218 120.400 0.372 0.000 2.147 234 K HA -0.122 4.198 4.320 0.000 0.000 0.205 234 K C 1.570 178.252 176.600 0.136 0.000 1.049 234 K CA 1.399 57.780 56.287 0.156 0.000 0.936 234 K CB -0.775 31.803 32.500 0.130 0.000 0.722 234 K HN -0.023 nan 8.250 nan 0.000 0.446 235 N N 0.859 119.622 118.700 0.104 0.000 2.457 235 N HA -0.031 4.710 4.740 0.000 0.000 0.180 235 N C 1.700 177.198 175.510 -0.021 0.000 1.050 235 N CA 0.642 53.732 53.050 0.066 0.000 0.906 235 N CB 0.148 38.650 38.487 0.025 0.000 0.968 235 N HN 0.074 nan 8.380 nan 0.000 0.445 236 V N 0.340 120.208 119.914 -0.078 0.000 2.323 236 V HA -0.204 3.916 4.120 0.000 0.000 0.244 236 V C 2.017 177.932 176.094 -0.298 0.000 1.041 236 V CA 1.169 63.390 62.300 -0.132 0.000 1.025 236 V CB -0.745 31.060 31.823 -0.031 0.000 0.656 236 V HN 0.224 nan 8.190 nan 0.000 0.451 237 Y N 0.099 119.944 120.300 -0.759 0.000 2.128 237 Y HA -0.293 4.257 4.550 0.000 0.000 0.284 237 Y C 2.322 177.885 175.900 -0.562 0.000 1.154 237 Y CA 1.919 59.417 58.100 -1.003 0.000 1.149 237 Y CB -0.376 37.319 38.460 -1.276 0.000 0.976 237 Y HN 0.290 nan 8.280 nan 0.000 0.505 238 Y N -1.142 119.043 120.300 -0.192 0.000 2.365 238 Y HA 0.097 4.647 4.550 0.000 0.000 0.293 238 Y C 2.314 178.117 175.900 -0.162 0.000 1.119 238 Y CA 0.678 58.666 58.100 -0.187 0.000 1.203 238 Y CB -0.050 38.389 38.460 -0.034 0.000 1.026 238 Y HN 0.190 nan 8.280 nan 0.000 0.549 239 G N -1.419 107.398 108.800 0.028 0.000 2.621 239 G HA2 -0.029 3.931 3.960 0.000 0.000 0.209 239 G HA3 -0.029 3.931 3.960 0.000 0.000 0.209 239 G C 1.381 176.303 174.900 0.037 0.000 1.379 239 G CA 0.500 45.630 45.100 0.051 0.000 0.766 239 G HN 0.016 nan 8.290 nan 0.000 0.599 240 V N 2.185 122.088 119.914 -0.019 0.000 2.255 240 V HA -0.123 3.997 4.120 0.000 0.000 0.247 240 V C 3.344 179.385 176.094 -0.088 0.000 1.051 240 V CA 2.563 64.811 62.300 -0.087 0.000 1.018 240 V CB -0.993 30.653 31.823 -0.295 0.000 0.641 240 V HN 0.463 nan 8.190 nan 0.000 0.445 241 A N 0.701 123.443 122.820 -0.129 0.000 1.855 241 A HA -0.078 4.242 4.320 0.000 0.000 0.215 241 A C 0.636 178.094 177.584 -0.209 0.000 1.191 241 A CA 1.978 53.920 52.037 -0.159 0.000 0.613 241 A CB -1.963 16.971 19.000 -0.111 0.000 0.829 241 A HN 0.570 nan 8.150 nan 0.000 0.442 242 P HA -0.089 nan 4.420 nan 0.000 0.217 242 P C 1.677 178.919 177.300 -0.096 0.000 1.150 242 P CA 1.307 64.309 63.100 -0.163 0.000 0.832 242 P CB -0.258 31.343 31.700 -0.165 0.000 0.787 243 V N 0.667 120.560 119.914 -0.035 0.000 2.295 243 V HA -0.240 3.880 4.120 0.000 0.000 0.246 243 V C 2.665 178.772 176.094 0.022 0.000 1.049 243 V CA 2.401 64.709 62.300 0.014 0.000 1.024 243 V CB -1.760 30.110 31.823 0.079 0.000 0.648 243 V HN 0.102 nan 8.190 nan 0.000 0.447 244 A N -0.961 121.844 122.820 -0.026 0.000 1.933 244 A HA -0.261 4.059 4.320 0.000 0.000 0.218 244 A C 2.094 179.762 177.584 0.139 0.000 1.175 244 A CA 1.705 53.717 52.037 -0.043 0.000 0.628 244 A CB -0.471 18.372 19.000 -0.262 0.000 0.814 244 A HN 0.634 nan 8.150 nan 0.000 0.444 245 Q N -0.520 119.126 119.800 -0.256 0.000 2.472 245 Q HA -0.004 4.336 4.340 0.000 0.000 0.208 245 Q C 1.521 177.493 176.000 -0.047 0.000 0.958 245 Q CA 0.600 56.175 55.803 -0.380 0.000 0.932 245 Q CB -0.020 28.385 28.738 -0.555 0.000 1.007 245 Q HN 0.613 nan 8.270 nan 0.000 0.508 246 K N 0.374 120.795 120.400 0.035 0.000 2.283 246 K HA -0.039 4.281 4.320 0.000 0.000 0.202 246 K C 0.102 176.772 176.600 0.116 0.000 1.048 246 K CA 0.626 56.950 56.287 0.063 0.000 0.948 246 K CB 0.242 32.775 32.500 0.054 0.000 0.742 246 K HN -0.022 nan 8.250 nan 0.000 0.458 247 K N 1.658 122.185 120.400 0.213 0.000 2.276 247 K HA 0.014 4.334 4.320 0.000 0.000 0.283 247 K C 0.199 176.920 176.600 0.201 0.000 1.044 247 K CA 0.063 56.471 56.287 0.201 0.000 0.944 247 K CB 1.042 33.691 32.500 0.249 0.000 1.012 247 K HN -0.062 nan 8.250 nan 0.000 0.472 248 D N 1.466 121.946 120.400 0.134 0.000 2.190 248 D HA -0.198 4.442 4.640 0.000 0.000 0.200 248 D C 0.977 177.381 176.300 0.173 0.000 0.992 248 D CA 1.476 55.555 54.000 0.132 0.000 0.854 248 D CB 0.045 40.898 40.800 0.089 0.000 0.936 248 D HN 0.717 nan 8.370 nan 0.000 0.462 249 N N -1.106 117.710 118.700 0.192 0.000 2.251 249 N HA -0.072 4.669 4.740 0.000 0.000 0.217 249 N C 0.086 175.781 175.510 0.309 0.000 1.124 249 N CA -0.519 52.670 53.050 0.231 0.000 0.843 249 N CB -0.121 38.513 38.487 0.244 0.000 1.024 249 N HN 0.048 nan 8.380 nan 0.000 0.501 250 Y N 1.050 121.493 120.300 0.238 0.000 2.717 250 Y HA 0.193 4.743 4.550 0.000 0.000 0.330 250 Y C 1.211 177.205 175.900 0.157 0.000 1.217 250 Y CA 0.511 58.793 58.100 0.304 0.000 1.506 250 Y CB 1.011 39.649 38.460 0.298 0.000 1.268 250 Y HN 0.113 nan 8.280 nan 0.000 0.561 251 G N 2.523 110.896 108.800 -0.713 0.000 2.747 251 G HA2 0.480 4.440 3.960 0.000 0.000 0.202 251 G HA3 0.480 4.440 3.960 0.000 0.000 0.202 251 G C 0.282 174.320 174.900 -1.435 0.000 1.090 251 G CA 0.334 44.972 45.100 -0.770 0.000 0.779 251 G HN 1.274 nan 8.290 nan 0.000 0.535 252 G N -0.685 106.943 108.800 -1.953 0.000 2.368 252 G HA2 0.321 4.281 3.960 0.000 0.000 0.269 252 G HA3 0.321 4.281 3.960 0.000 0.000 0.269 252 G C -1.888 172.736 174.900 -0.460 0.000 1.291 252 G CA -0.818 43.594 45.100 -1.148 0.000 0.903 252 G HN 0.252 nan 8.290 nan 0.000 0.483 253 I N 1.320 121.914 120.570 0.040 0.000 2.474 253 I HA 0.540 4.710 4.170 0.000 0.000 0.294 253 I C -0.010 176.376 176.117 0.448 0.000 1.005 253 I CA -0.794 60.671 61.300 0.275 0.000 1.113 253 I CB 1.983 40.116 38.000 0.221 0.000 1.289 253 I HN 0.503 nan 8.210 nan 0.000 0.436 254 M N 7.421 127.288 119.600 0.446 0.000 2.336 254 M HA 0.550 5.031 4.480 0.000 0.000 0.342 254 M C -1.875 174.631 176.300 0.344 0.000 1.128 254 M CA -0.550 54.964 55.300 0.356 0.000 1.016 254 M CB 1.634 34.407 32.600 0.289 0.000 1.665 254 M HN 0.480 nan 8.290 nan 0.000 0.445 255 L N 4.667 126.080 121.223 0.317 0.000 2.333 255 L HA 0.471 4.812 4.340 0.000 0.000 0.280 255 L C -1.131 175.929 176.870 0.316 0.000 1.004 255 L CA -0.588 54.438 54.840 0.310 0.000 0.820 255 L CB 2.080 44.331 42.059 0.319 0.000 1.247 255 L HN 0.717 nan 8.230 nan 0.000 0.416 256 W N 5.931 127.234 121.300 0.005 0.000 2.294 256 W HA 0.313 4.973 4.660 0.000 0.000 0.314 256 W C -1.179 175.421 176.519 0.135 0.000 1.044 256 W CA -0.267 57.058 57.345 -0.034 0.000 1.284 256 W CB 1.459 30.684 29.460 -0.392 0.000 1.231 256 W HN 0.710 nan 8.180 nan 0.000 0.419 257 D N 3.298 123.635 120.400 -0.106 0.000 2.867 257 D HA 0.236 4.876 4.640 0.000 0.000 0.308 257 D C 0.867 177.078 176.300 -0.149 0.000 1.202 257 D CA -0.586 53.203 54.000 -0.352 0.000 1.035 257 D CB 0.644 40.840 40.800 -1.005 0.000 1.427 257 D HN 0.199 nan 8.370 nan 0.000 0.570 258 R N -0.868 119.536 120.500 -0.159 0.000 2.096 258 R HA -0.135 4.205 4.340 0.000 0.000 0.235 258 R C 2.110 178.405 176.300 -0.009 0.000 1.127 258 R CA 1.565 57.644 56.100 -0.035 0.000 0.968 258 R CB -1.461 28.870 30.300 0.052 0.000 0.861 258 R HN 0.546 nan 8.270 nan 0.000 0.440 259 Y N -0.032 120.118 120.300 -0.250 0.000 2.097 259 Y HA -0.216 4.334 4.550 0.000 0.000 0.282 259 Y C 1.597 177.399 175.900 -0.164 0.000 1.152 259 Y CA 2.074 60.010 58.100 -0.273 0.000 1.136 259 Y CB -0.540 37.624 38.460 -0.493 0.000 0.975 259 Y HN 0.049 nan 8.280 nan 0.000 0.498 260 F N 0.371 120.255 119.950 -0.111 0.000 2.134 260 F HA -0.122 4.405 4.527 0.000 0.000 0.299 260 F C 2.360 178.088 175.800 -0.120 0.000 1.097 260 F CA 1.725 59.628 58.000 -0.161 0.000 1.264 260 F CB -1.204 37.763 39.000 -0.055 0.000 1.001 260 F HN 0.139 nan 8.300 nan 0.000 0.479 261 D N 0.139 120.633 120.400 0.156 0.000 2.178 261 D HA -0.170 4.471 4.640 0.000 0.000 0.202 261 D C 2.202 178.571 176.300 0.114 0.000 0.974 261 D CA 1.048 55.162 54.000 0.189 0.000 0.841 261 D CB -0.132 40.839 40.800 0.284 0.000 0.953 261 D HN 0.161 nan 8.370 nan 0.000 0.478 262 K N -0.410 120.014 120.400 0.041 0.000 2.097 262 K HA -0.171 4.150 4.320 0.000 0.000 0.206 262 K C 1.858 178.422 176.600 -0.060 0.000 1.049 262 K CA 1.037 57.324 56.287 -0.001 0.000 0.933 262 K CB 0.134 32.618 32.500 -0.026 0.000 0.717 262 K HN 0.074 nan 8.250 nan 0.000 0.442 263 Q N -0.412 119.304 119.800 -0.139 0.000 2.123 263 Q HA -0.075 4.265 4.340 0.000 0.000 0.199 263 Q C 1.956 177.924 176.000 -0.053 0.000 0.966 263 Q CA 1.946 57.667 55.803 -0.135 0.000 0.845 263 Q CB -0.109 28.504 28.738 -0.208 0.000 0.907 263 Q HN 0.577 nan 8.270 nan 0.000 0.439 264 T N -3.823 110.730 114.554 -0.003 0.000 2.985 264 T HA 0.136 4.486 4.350 0.000 0.000 0.254 264 T C 0.394 175.152 174.700 0.098 0.000 1.021 264 T CA 0.119 62.236 62.100 0.029 0.000 0.957 264 T CB 0.168 69.049 68.868 0.021 0.000 1.047 264 T HN 0.049 nan 8.240 nan 0.000 0.511 265 N N 0.442 119.206 118.700 0.107 0.000 2.725 265 N HA -0.204 4.537 4.740 0.000 0.000 0.249 265 N C 0.113 175.730 175.510 0.179 0.000 1.103 265 N CA 0.763 53.880 53.050 0.111 0.000 0.707 265 N CB -1.953 36.569 38.487 0.058 0.000 1.043 265 N HN 0.562 nan 8.380 nan 0.000 0.553 266 Y N 1.290 121.651 120.300 0.102 0.000 2.151 266 Y HA -0.272 4.278 4.550 0.000 0.000 0.284 266 Y C 2.435 178.386 175.900 0.085 0.000 1.166 266 Y CA 2.349 60.531 58.100 0.136 0.000 1.163 266 Y CB -0.513 38.069 38.460 0.203 0.000 0.974 266 Y HN 0.396 nan 8.280 nan 0.000 0.511 267 S N -1.826 113.958 115.700 0.140 0.000 2.447 267 S HA -0.161 4.310 4.470 0.000 0.000 0.233 267 S C 2.103 176.639 174.600 -0.107 0.000 1.006 267 S CA 1.112 59.307 58.200 -0.010 0.000 0.957 267 S CB -0.724 62.488 63.200 0.021 0.000 0.773 267 S HN 0.388 nan 8.310 nan 0.000 0.507 268 S N 1.873 117.537 115.700 -0.060 0.000 2.400 268 S HA 0.083 4.553 4.470 0.000 0.000 0.232 268 S C 1.660 176.252 174.600 -0.014 0.000 1.025 268 S CA 1.400 59.573 58.200 -0.045 0.000 0.993 268 S CB -0.400 62.796 63.200 -0.006 0.000 0.808 268 S HN 0.517 nan 8.310 nan 0.000 0.478 269 L N -0.414 120.742 121.223 -0.111 0.000 2.286 269 L HA 0.162 4.502 4.340 0.000 0.000 0.203 269 L C 1.953 178.466 176.870 -0.595 0.000 1.068 269 L CA 0.275 54.960 54.840 -0.258 0.000 0.811 269 L CB -0.362 41.568 42.059 -0.214 0.000 0.989 269 L HN 0.208 nan 8.230 nan 0.000 0.467 270 I N 1.232 121.517 120.570 -0.475 0.000 2.335 270 I HA -0.306 3.864 4.170 0.000 0.000 0.251 270 I C 2.565 178.511 176.117 -0.284 0.000 1.129 270 I CA 1.527 62.585 61.300 -0.403 0.000 1.402 270 I CB -0.457 37.347 38.000 -0.327 0.000 1.069 270 I HN 0.293 nan 8.210 nan 0.000 0.424 271 K N -0.641 119.601 120.400 -0.263 0.000 2.280 271 K HA -0.210 4.110 4.320 0.000 0.000 0.202 271 K C 1.824 178.235 176.600 -0.316 0.000 1.047 271 K CA 1.706 57.836 56.287 -0.262 0.000 0.942 271 K CB -0.695 31.601 32.500 -0.341 0.000 0.739 271 K HN 0.300 nan 8.250 nan 0.000 0.457 272 Y N -0.334 119.773 120.300 -0.322 0.000 2.519 272 Y HA -0.027 4.523 4.550 0.000 0.000 0.287 272 Y C 1.133 177.000 175.900 -0.055 0.000 1.128 272 Y CA 0.444 58.406 58.100 -0.231 0.000 1.282 272 Y CB 0.176 38.457 38.460 -0.299 0.000 1.027 272 Y HN 0.042 nan 8.280 nan 0.000 0.551 273 Y N -1.300 119.075 120.300 0.125 0.000 2.509 273 Y HA 0.423 4.973 4.550 0.000 0.000 0.270 273 Y C 1.537 177.464 175.900 0.045 0.000 1.103 273 Y CA -0.807 57.336 58.100 0.072 0.000 1.278 273 Y CB -0.896 37.587 38.460 0.038 0.000 1.087 273 Y HN -0.092 nan 8.280 nan 0.000 0.542 274 A N 0.000 122.927 122.820 0.178 0.000 2.254 274 A HA 0.000 4.320 4.320 0.000 0.000 0.244 274 A CA 0.000 52.159 52.037 0.203 0.000 0.836 274 A CB 0.000 19.081 19.000 0.135 0.000 0.831 274 A HN 0.000 nan 8.150 nan 0.000 0.486