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 2d4w_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADYVLAIDQG TTSSRAIVFD HSGEIYSTGQ LEHDQIFPRA GWVEHNPEQI DATA SEQUENCE WNNVREVVGL ALTRGNLTHE DIAAVGITNQ RETAVVWDKT TGKPVYNAIV DATA SEQUENCE WQDTRTQKIV DELGGDEGAE KYKSIVGLPL ATYFSGPKIK WILDNVEGAR DATA SEQUENCE EKAEKGDLLF GNTDTWVLWN MTGGTEGGVH VTDVTNASRT MLMDLDTLSW DATA SEQUENCE REDIAADMGI PLSMLPDIRS SSEVYGHGRP RGLVPGVPIA GILGDQQAAT DATA SEQUENCE FGQACFEVGQ AKNTYGTGNF LLLNTGTEKV MSKNGLLTTV CYKIGDAPAV DATA SEQUENCE YALEGSIAVT GSLVQWLRDN LGMFEDAPDV EWLAGKVQDN GGAYFVPAFS DATA SEQUENCE GLFAPYWRPD ARGALVGLTR YVNRNHIARA ALEATAFQSR EVVDAMNADS DATA SEQUENCE GVDLTELRVD GGMVANELLM QFQADQLGVD VVRPKVAETT ALGAAYAAGI DATA SEQUENCE AVGFWKGEQD VIDNWAEDKR WSPSMESGER ERLYRNWKKA VTKTMEWVDE DATA SEQUENCE DVE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.592 177.584 0.014 0.000 1.274 2 A CA 0.000 52.049 52.037 0.021 0.000 0.836 2 A CB 0.000 19.016 19.000 0.027 0.000 0.831 3 D N 0.355 120.682 120.400 -0.123 0.000 2.389 3 D HA 0.225 4.859 4.640 -0.009 0.000 0.206 3 D C -0.395 175.569 176.300 -0.559 0.000 1.055 3 D CA 1.437 55.212 54.000 -0.375 0.000 0.856 3 D CB 0.298 40.623 40.800 -0.792 0.000 0.957 3 D HN 0.580 nan 8.370 nan 0.000 0.509 4 Y N -0.678 119.569 120.300 -0.088 0.000 2.602 4 Y HA 0.538 5.082 4.550 -0.009 0.000 0.342 4 Y C -0.022 175.601 175.900 -0.461 0.000 1.029 4 Y CA -1.194 56.777 58.100 -0.214 0.000 1.080 4 Y CB 1.736 40.113 38.460 -0.139 0.000 1.284 4 Y HN -0.446 nan 8.280 nan 0.000 0.485 5 V N 2.653 122.454 119.914 -0.188 0.000 2.540 5 V HA 0.382 4.497 4.120 -0.009 0.000 0.302 5 V C -1.116 175.043 176.094 0.108 0.000 1.035 5 V CA -0.783 61.420 62.300 -0.163 0.000 0.873 5 V CB 1.972 33.665 31.823 -0.216 0.000 0.992 5 V HN 0.564 nan 8.190 nan 0.000 0.428 6 L N 4.924 126.196 121.223 0.082 0.000 2.272 6 L HA 0.854 5.189 4.340 -0.009 0.000 0.289 6 L C 0.270 177.229 176.870 0.149 0.000 1.032 6 L CA 0.142 55.048 54.840 0.111 0.000 0.810 6 L CB 0.942 43.038 42.059 0.063 0.000 1.205 6 L HN 0.767 nan 8.230 nan 0.000 0.422 7 A N 6.353 129.302 122.820 0.214 0.000 2.305 7 A HA 0.717 5.031 4.320 -0.009 0.000 0.322 7 A C -0.557 177.112 177.584 0.141 0.000 1.187 7 A CA -0.485 51.675 52.037 0.205 0.000 0.825 7 A CB 0.389 19.582 19.000 0.321 0.000 1.164 7 A HN 0.729 nan 8.150 nan 0.000 0.498 8 I N 2.251 122.890 120.570 0.115 0.000 2.355 8 I HA 0.220 4.384 4.170 -0.009 0.000 0.288 8 I C -0.784 175.391 176.117 0.096 0.000 0.999 8 I CA -0.328 61.028 61.300 0.093 0.000 1.163 8 I CB 1.708 39.760 38.000 0.086 0.000 1.316 8 I HN 0.620 nan 8.210 nan 0.000 0.454 9 D N 6.953 127.409 120.400 0.093 0.000 2.454 9 D HA 0.062 4.697 4.640 -0.009 0.000 0.225 9 D C -0.382 175.973 176.300 0.091 0.000 1.081 9 D CA -0.351 53.705 54.000 0.093 0.000 0.864 9 D CB 1.001 41.860 40.800 0.099 0.000 1.040 9 D HN 0.248 nan 8.370 nan 0.000 0.517 10 Q N 3.377 123.232 119.800 0.091 0.000 2.566 10 Q HA 0.385 4.719 4.340 -0.009 0.000 0.221 10 Q C -0.034 176.037 176.000 0.118 0.000 1.195 10 Q CA -0.504 55.353 55.803 0.089 0.000 0.967 10 Q CB 0.624 29.412 28.738 0.084 0.000 1.337 10 Q HN 0.636 nan 8.270 nan 0.000 0.553 11 G N 1.594 110.488 108.800 0.156 0.000 2.525 11 G HA2 0.210 4.165 3.960 -0.009 0.000 0.287 11 G HA3 0.210 4.165 3.960 -0.009 0.000 0.287 11 G C 0.700 175.785 174.900 0.309 0.000 1.350 11 G CA -0.092 45.129 45.100 0.201 0.000 1.039 11 G HN 0.514 nan 8.290 nan 0.000 0.513 12 T N -0.329 114.426 114.554 0.335 0.000 2.770 12 T HA -0.102 4.243 4.350 -0.009 0.000 0.263 12 T C 2.646 177.468 174.700 0.203 0.000 1.039 12 T CA 2.236 64.600 62.100 0.439 0.000 1.142 12 T CB -0.367 68.823 68.868 0.538 0.000 0.868 12 T HN 0.674 nan 8.240 nan 0.000 0.435 13 T N -0.742 113.850 114.554 0.063 0.000 3.037 13 T HA 0.299 4.643 4.350 -0.009 0.000 0.252 13 T C 0.913 175.414 174.700 -0.332 0.000 1.073 13 T CA 0.300 62.282 62.100 -0.196 0.000 1.091 13 T CB 0.084 68.932 68.868 -0.034 0.000 0.935 13 T HN 0.441 nan 8.240 nan 0.000 0.488 14 S N -0.204 115.491 115.700 -0.008 0.000 2.752 14 S HA 0.745 5.210 4.470 -0.009 0.000 0.284 14 S C -1.415 173.318 174.600 0.221 0.000 1.189 14 S CA -0.838 57.425 58.200 0.104 0.000 0.835 14 S CB 1.825 65.053 63.200 0.048 0.000 1.192 14 S HN 0.172 nan 8.310 nan 0.000 0.506 15 S N 0.562 116.359 115.700 0.161 0.000 2.547 15 S HA 0.796 5.260 4.470 -0.009 0.000 0.281 15 S C -0.986 173.654 174.600 0.067 0.000 1.118 15 S CA -1.027 57.238 58.200 0.107 0.000 0.947 15 S CB 1.472 64.717 63.200 0.074 0.000 1.053 15 S HN 0.888 nan 8.310 nan 0.000 0.482 16 R N 0.376 120.912 120.500 0.059 0.000 2.725 16 R HA 0.875 5.209 4.340 -0.009 0.000 0.277 16 R C -1.336 174.985 176.300 0.034 0.000 0.987 16 R CA -1.071 55.051 56.100 0.037 0.000 0.901 16 R CB 1.553 31.875 30.300 0.037 0.000 1.207 16 R HN 0.566 nan 8.270 nan 0.000 0.463 17 A N 3.964 126.789 122.820 0.009 0.000 2.304 17 A HA 0.687 5.001 4.320 -0.009 0.000 0.323 17 A C -0.572 176.993 177.584 -0.031 0.000 1.195 17 A CA -0.953 51.088 52.037 0.007 0.000 0.826 17 A CB 0.729 19.727 19.000 -0.004 0.000 1.184 17 A HN 0.708 nan 8.150 nan 0.000 0.496 18 I N 2.420 122.966 120.570 -0.040 0.000 2.498 18 I HA 0.345 4.510 4.170 -0.009 0.000 0.290 18 I C -0.842 175.135 176.117 -0.233 0.000 1.032 18 I CA -0.914 60.265 61.300 -0.202 0.000 1.073 18 I CB 2.283 40.096 38.000 -0.312 0.000 1.251 18 I HN 0.303 nan 8.210 nan 0.000 0.426 19 V N 6.470 126.223 119.914 -0.268 0.000 2.370 19 V HA 0.413 4.528 4.120 -0.009 0.000 0.279 19 V C -0.393 175.599 176.094 -0.169 0.000 1.029 19 V CA -0.318 61.911 62.300 -0.119 0.000 0.870 19 V CB 0.983 32.761 31.823 -0.075 0.000 0.984 19 V HN 0.390 nan 8.190 nan 0.000 0.451 20 F N 3.046 123.115 119.950 0.197 0.000 2.523 20 F HA 0.605 5.127 4.527 -0.009 0.000 0.329 20 F C 0.396 176.432 175.800 0.394 0.000 1.061 20 F CA -0.684 57.483 58.000 0.278 0.000 0.967 20 F CB 1.753 40.907 39.000 0.256 0.000 1.218 20 F HN 0.658 nan 8.300 nan 0.000 0.480 21 D N -1.517 119.272 120.400 0.649 0.000 2.592 21 D HA 0.150 4.784 4.640 -0.009 0.000 0.259 21 D C 0.587 177.253 176.300 0.609 0.000 1.144 21 D CA -0.434 53.870 54.000 0.507 0.000 1.080 21 D CB 0.113 41.133 40.800 0.365 0.000 1.225 21 D HN 0.658 nan 8.370 nan 0.000 0.619 22 H N -1.066 118.197 119.070 0.323 0.000 2.518 22 H HA 0.006 4.557 4.556 -0.009 0.000 0.289 22 H C 0.993 176.629 175.328 0.514 0.000 1.051 22 H CA 1.689 57.827 56.048 0.150 0.000 1.280 22 H CB 0.250 29.782 29.762 -0.383 0.000 1.380 22 H HN 0.209 nan 8.280 nan 0.000 0.566 23 S N -1.232 114.750 115.700 0.471 0.000 2.528 23 S HA 0.162 4.627 4.470 -0.009 0.000 0.219 23 S C 1.420 176.229 174.600 0.349 0.000 0.985 23 S CA 0.574 58.995 58.200 0.368 0.000 0.914 23 S CB 0.450 63.812 63.200 0.271 0.000 0.776 23 S HN 0.834 nan 8.310 nan 0.000 0.526 24 G N 1.662 110.743 108.800 0.467 0.000 2.134 24 G HA2 -0.187 3.768 3.960 -0.009 0.000 0.209 24 G HA3 -0.187 3.768 3.960 -0.009 0.000 0.209 24 G C -0.401 174.722 174.900 0.372 0.000 0.993 24 G CA -0.341 44.946 45.100 0.311 0.000 0.669 24 G HN 0.512 nan 8.290 nan 0.000 0.519 25 E N -0.306 120.158 120.200 0.439 0.000 2.248 25 E HA 0.618 4.962 4.350 -0.009 0.000 0.272 25 E C 0.581 177.407 176.600 0.378 0.000 1.008 25 E CA -0.905 55.712 56.400 0.360 0.000 0.856 25 E CB 1.561 31.411 29.700 0.251 0.000 1.120 25 E HN 0.329 nan 8.360 nan 0.000 0.397 26 I N 2.722 123.393 120.570 0.168 0.000 2.471 26 I HA -0.050 4.115 4.170 -0.009 0.000 0.286 26 I C 0.153 176.290 176.117 0.034 0.000 1.079 26 I CA 0.306 61.555 61.300 -0.085 0.000 1.398 26 I CB 0.258 38.176 38.000 -0.136 0.000 1.403 26 I HN 0.694 nan 8.210 nan 0.000 0.530 27 Y N 5.489 125.707 120.300 -0.137 0.000 2.464 27 Y HA 0.076 4.620 4.550 -0.009 0.000 0.288 27 Y C 0.990 176.797 175.900 -0.154 0.000 1.133 27 Y CA 0.338 58.377 58.100 -0.102 0.000 1.223 27 Y CB 0.635 39.013 38.460 -0.136 0.000 1.187 27 Y HN 0.671 nan 8.280 nan 0.000 0.539 28 S N -0.921 114.704 115.700 -0.125 0.000 2.565 28 S HA 0.681 5.146 4.470 -0.009 0.000 0.269 28 S C -0.693 173.818 174.600 -0.147 0.000 1.153 28 S CA -0.187 57.914 58.200 -0.165 0.000 0.835 28 S CB 2.003 65.122 63.200 -0.134 0.000 1.122 28 S HN 0.351 nan 8.310 nan 0.000 0.462 29 T N -1.921 112.559 114.554 -0.123 0.000 2.816 29 T HA 0.925 5.269 4.350 -0.009 0.000 0.299 29 T C -0.183 174.474 174.700 -0.071 0.000 1.230 29 T CA -0.482 61.557 62.100 -0.102 0.000 1.007 29 T CB 1.283 70.094 68.868 -0.096 0.000 1.289 29 T HN 1.843 nan 8.240 nan 0.000 0.508 30 G N -0.148 108.621 108.800 -0.052 0.000 2.742 30 G HA2 0.602 4.556 3.960 -0.009 0.000 0.296 30 G HA3 0.602 4.556 3.960 -0.009 0.000 0.296 30 G C -2.074 172.814 174.900 -0.022 0.000 1.436 30 G CA -0.698 44.379 45.100 -0.038 0.000 0.928 30 G HN 0.851 nan 8.290 nan 0.000 0.520 31 Q N 0.614 120.406 119.800 -0.014 0.000 2.340 31 Q HA 0.721 5.056 4.340 -0.009 0.000 0.276 31 Q C -1.974 174.030 176.000 0.006 0.000 1.048 31 Q CA -0.766 55.039 55.803 0.004 0.000 0.832 31 Q CB 2.555 31.299 28.738 0.009 0.000 1.373 31 Q HN 0.529 nan 8.270 nan 0.000 0.409 32 L N 2.181 123.417 121.223 0.022 0.000 2.472 32 L HA 0.469 4.803 4.340 -0.009 0.000 0.260 32 L C -0.917 175.984 176.870 0.052 0.000 0.963 32 L CA -0.718 54.138 54.840 0.025 0.000 0.829 32 L CB 2.610 44.679 42.059 0.016 0.000 1.348 32 L HN 0.707 nan 8.230 nan 0.000 0.408 33 E N 2.305 122.520 120.200 0.026 0.000 2.349 33 E HA 0.302 4.646 4.350 -0.009 0.000 0.265 33 E C -1.070 175.541 176.600 0.017 0.000 1.064 33 E CA -0.568 55.822 56.400 -0.016 0.000 0.886 33 E CB 0.917 30.590 29.700 -0.045 0.000 1.036 33 E HN 0.434 nan 8.360 nan 0.000 0.413 34 H N -0.210 118.832 119.070 -0.047 0.000 2.731 34 H HA 0.330 4.880 4.556 -0.009 0.000 0.368 34 H C -0.966 174.332 175.328 -0.049 0.000 1.168 34 H CA -1.144 54.866 56.048 -0.064 0.000 1.181 34 H CB 0.891 30.582 29.762 -0.118 0.000 1.743 34 H HN 0.306 nan 8.280 nan 0.000 0.547 35 D N 2.078 122.508 120.400 0.050 0.000 2.389 35 D HA 0.033 4.668 4.640 -0.009 0.000 0.247 35 D C 0.201 176.525 176.300 0.039 0.000 1.128 35 D CA -0.113 53.895 54.000 0.015 0.000 0.884 35 D CB 0.947 41.765 40.800 0.030 0.000 1.194 35 D HN 0.339 nan 8.370 nan 0.000 0.441 36 Q N 1.882 121.664 119.800 -0.030 0.000 2.349 36 Q HA 0.384 4.719 4.340 -0.009 0.000 0.254 36 Q C 0.020 175.753 176.000 -0.445 0.000 0.980 36 Q CA -0.226 55.476 55.803 -0.169 0.000 0.924 36 Q CB 1.063 29.759 28.738 -0.071 0.000 1.209 36 Q HN 0.412 nan 8.270 nan 0.000 0.445 37 I N 2.627 122.874 120.570 -0.538 0.000 2.354 37 I HA 0.347 4.512 4.170 -0.009 0.000 0.292 37 I C -0.411 175.319 176.117 -0.644 0.000 0.989 37 I CA -0.666 60.382 61.300 -0.421 0.000 1.188 37 I CB 0.690 38.581 38.000 -0.183 0.000 1.342 37 I HN 0.355 nan 8.210 nan 0.000 0.457 38 F N 6.639 126.605 119.950 0.026 0.000 2.453 38 F HA 0.356 4.877 4.527 -0.010 0.000 0.358 38 F C -1.515 174.301 175.800 0.027 0.000 1.129 38 F CA -1.518 56.503 58.000 0.034 0.000 1.200 38 F CB 0.461 39.464 39.000 0.006 0.000 1.431 38 F HN 0.353 nan 8.300 nan 0.000 0.503 39 P HA -0.101 nan 4.420 nan 0.000 0.220 39 P C -0.123 177.135 177.300 -0.070 0.000 1.148 39 P CA 1.175 64.330 63.100 0.092 0.000 0.803 39 P CB 0.290 32.127 31.700 0.228 0.000 0.782 40 R N -2.931 117.495 120.500 -0.124 0.000 2.764 40 R HA 0.653 4.987 4.340 -0.009 0.000 0.276 40 R C -1.303 174.898 176.300 -0.165 0.000 1.021 40 R CA -0.986 54.943 56.100 -0.284 0.000 0.870 40 R CB 0.270 30.189 30.300 -0.635 0.000 1.293 40 R HN -0.178 nan 8.270 nan 0.000 0.469 41 A N 0.254 122.973 122.820 -0.167 0.000 2.524 41 A HA 0.450 4.764 4.320 -0.009 0.000 0.250 41 A C 1.391 178.998 177.584 0.037 0.000 1.078 41 A CA 1.118 53.120 52.037 -0.057 0.000 0.761 41 A CB -0.732 18.229 19.000 -0.065 0.000 1.012 41 A HN 1.600 nan 8.150 nan 0.000 0.500 42 G N 1.155 110.023 108.800 0.113 0.000 2.253 42 G HA2 -0.236 3.718 3.960 -0.009 0.000 0.251 42 G HA3 -0.236 3.718 3.960 -0.009 0.000 0.251 42 G C -0.071 175.021 174.900 0.319 0.000 0.998 42 G CA 0.375 45.583 45.100 0.179 0.000 0.621 42 G HN 0.766 nan 8.290 nan 0.000 0.524 43 W N 0.534 121.834 121.300 -0.000 0.000 2.316 43 W HA 0.653 5.308 4.660 -0.009 0.000 0.311 43 W C 0.034 176.540 176.519 -0.023 0.000 1.217 43 W CA -1.042 56.267 57.345 -0.059 0.000 1.199 43 W CB 1.307 30.728 29.460 -0.065 0.000 1.202 43 W HN 0.192 nan 8.180 nan 0.000 0.528 44 V N 3.894 123.796 119.914 -0.021 0.000 2.524 44 V HA 0.382 4.496 4.120 -0.009 0.000 0.297 44 V C -0.337 175.526 176.094 -0.385 0.000 1.035 44 V CA -1.135 61.003 62.300 -0.269 0.000 0.867 44 V CB 1.423 33.085 31.823 -0.268 0.000 1.004 44 V HN 0.469 nan 8.190 nan 0.000 0.426 45 E N 2.311 122.252 120.200 -0.432 0.000 2.392 45 E HA 0.667 5.012 4.350 -0.009 0.000 0.269 45 E C -1.422 174.994 176.600 -0.307 0.000 0.924 45 E CA -0.968 55.223 56.400 -0.348 0.000 0.784 45 E CB 2.822 32.402 29.700 -0.199 0.000 1.292 45 E HN 0.789 nan 8.360 nan 0.000 0.447 46 H N 0.161 119.158 119.070 -0.122 0.000 2.690 46 H HA 0.281 4.832 4.556 -0.009 0.000 0.368 46 H C -0.800 174.468 175.328 -0.099 0.000 1.150 46 H CA -1.161 54.853 56.048 -0.057 0.000 1.174 46 H CB 1.606 31.370 29.762 0.004 0.000 1.684 46 H HN 0.247 nan 8.280 nan 0.000 0.538 47 N N 3.147 121.890 118.700 0.072 0.000 2.406 47 N HA 0.096 4.831 4.740 -0.009 0.000 0.251 47 N C -2.073 173.425 175.510 -0.020 0.000 1.069 47 N CA -2.307 50.737 53.050 -0.010 0.000 0.947 47 N CB 1.217 39.712 38.487 0.012 0.000 1.111 47 N HN 0.311 nan 8.380 nan 0.000 0.497 48 P HA -0.096 nan 4.420 nan 0.000 0.217 48 P C 0.823 178.271 177.300 0.246 0.000 1.150 48 P CA 0.996 63.977 63.100 -0.199 0.000 0.832 48 P CB 0.443 31.660 31.700 -0.805 0.000 0.787 49 E N -0.199 120.139 120.200 0.230 0.000 2.077 49 E HA -0.219 4.125 4.350 -0.009 0.000 0.193 49 E C 2.094 178.844 176.600 0.251 0.000 0.989 49 E CA 1.059 57.664 56.400 0.342 0.000 0.800 49 E CB -0.658 29.181 29.700 0.232 0.000 0.746 49 E HN 0.401 nan 8.360 nan 0.000 0.452 50 Q N 0.392 120.276 119.800 0.140 0.000 2.096 50 Q HA -0.147 4.187 4.340 -0.009 0.000 0.204 50 Q C 2.331 178.378 176.000 0.077 0.000 0.982 50 Q CA 1.147 57.002 55.803 0.087 0.000 0.850 50 Q CB -0.109 28.670 28.738 0.069 0.000 0.901 50 Q HN 0.263 nan 8.270 nan 0.000 0.422 51 I N -0.023 120.593 120.570 0.077 0.000 2.163 51 I HA -0.304 3.860 4.170 -0.009 0.000 0.243 51 I C 2.279 178.506 176.117 0.184 0.000 1.085 51 I CA 1.440 62.754 61.300 0.024 0.000 1.347 51 I CB -0.604 37.374 38.000 -0.036 0.000 1.044 51 I HN 0.563 nan 8.210 nan 0.000 0.408 52 W N 2.384 123.757 121.300 0.122 0.000 2.355 52 W HA -0.231 4.424 4.660 -0.009 0.000 0.309 52 W C 2.234 178.739 176.519 -0.023 0.000 1.206 52 W CA 1.254 58.598 57.345 -0.000 0.000 1.284 52 W CB -0.272 29.150 29.460 -0.064 0.000 1.145 52 W HN 0.167 nan 8.180 nan 0.000 0.502 53 N N 0.996 119.578 118.700 -0.195 0.000 2.223 53 N HA -0.181 4.554 4.740 -0.009 0.000 0.185 53 N C 1.149 176.496 175.510 -0.272 0.000 1.016 53 N CA 1.485 54.319 53.050 -0.359 0.000 0.863 53 N CB -0.768 37.633 38.487 -0.143 0.000 0.983 53 N HN 0.245 nan 8.380 nan 0.000 0.429 54 N N 0.665 119.285 118.700 -0.133 0.000 2.106 54 N HA -0.059 4.676 4.740 -0.009 0.000 0.188 54 N C 1.926 177.364 175.510 -0.119 0.000 1.029 54 N CA 0.469 53.466 53.050 -0.088 0.000 0.848 54 N CB -0.561 37.919 38.487 -0.011 0.000 1.007 54 N HN -0.019 nan 8.380 nan 0.000 0.423 55 V N 1.151 120.992 119.914 -0.121 0.000 2.295 55 V HA -0.203 3.911 4.120 -0.009 0.000 0.246 55 V C 2.465 178.411 176.094 -0.246 0.000 1.049 55 V CA 1.487 63.725 62.300 -0.103 0.000 1.024 55 V CB -0.401 31.440 31.823 0.031 0.000 0.648 55 V HN 0.268 nan 8.190 nan 0.000 0.447 56 R N -0.303 119.873 120.500 -0.540 0.000 2.103 56 R HA -0.263 4.071 4.340 -0.009 0.000 0.242 56 R C 2.375 178.486 176.300 -0.315 0.000 1.142 56 R CA 2.282 58.013 56.100 -0.614 0.000 0.960 56 R CB -0.202 29.547 30.300 -0.919 0.000 0.858 56 R HN 0.711 nan 8.270 nan 0.000 0.439 57 E N -0.304 119.747 120.200 -0.248 0.000 2.112 57 E HA -0.120 4.224 4.350 -0.009 0.000 0.190 57 E C 1.830 178.368 176.600 -0.104 0.000 0.979 57 E CA 1.163 57.470 56.400 -0.154 0.000 0.814 57 E CB 0.192 29.818 29.700 -0.125 0.000 0.762 57 E HN 0.313 nan 8.360 nan 0.000 0.460 58 V N -1.193 118.668 119.914 -0.089 0.000 2.427 58 V HA -0.150 3.965 4.120 -0.009 0.000 0.248 58 V C 2.265 178.327 176.094 -0.054 0.000 1.051 58 V CA 1.248 63.515 62.300 -0.056 0.000 1.048 58 V CB -0.667 31.137 31.823 -0.031 0.000 0.666 58 V HN 0.107 nan 8.190 nan 0.000 0.456 59 V N 2.147 122.023 119.914 -0.063 0.000 2.287 59 V HA -0.173 3.942 4.120 -0.009 0.000 0.248 59 V C 2.944 179.010 176.094 -0.047 0.000 1.053 59 V CA 2.556 64.829 62.300 -0.046 0.000 1.027 59 V CB -1.655 30.139 31.823 -0.049 0.000 0.646 59 V HN 0.640 nan 8.190 nan 0.000 0.447 60 G N -0.996 107.765 108.800 -0.064 0.000 2.422 60 G HA2 -0.207 3.748 3.960 -0.009 0.000 0.218 60 G HA3 -0.207 3.748 3.960 -0.009 0.000 0.218 60 G C 1.640 176.512 174.900 -0.047 0.000 1.146 60 G CA 0.852 45.920 45.100 -0.053 0.000 0.769 60 G HN 0.430 nan 8.290 nan 0.000 0.547 61 L N 0.387 121.579 121.223 -0.052 0.000 2.005 61 L HA -0.039 4.296 4.340 -0.009 0.000 0.207 61 L C 3.370 180.210 176.870 -0.050 0.000 1.072 61 L CA 1.306 56.117 54.840 -0.049 0.000 0.744 61 L CB -0.335 41.695 42.059 -0.048 0.000 0.895 61 L HN 0.328 nan 8.230 nan 0.000 0.433 62 A N -0.101 122.688 122.820 -0.050 0.000 1.908 62 A HA -0.205 4.110 4.320 -0.009 0.000 0.218 62 A C 2.139 179.691 177.584 -0.053 0.000 1.181 62 A CA 1.515 53.518 52.037 -0.057 0.000 0.627 62 A CB -0.705 18.262 19.000 -0.055 0.000 0.818 62 A HN 0.438 nan 8.150 nan 0.000 0.445 63 L N -1.025 120.173 121.223 -0.041 0.000 1.994 63 L HA -0.165 4.169 4.340 -0.009 0.000 0.208 63 L C 2.821 179.670 176.870 -0.035 0.000 1.071 63 L CA 1.829 56.648 54.840 -0.035 0.000 0.745 63 L CB -1.213 40.835 42.059 -0.019 0.000 0.892 63 L HN 0.314 nan 8.230 nan 0.000 0.431 64 T N -0.508 114.025 114.554 -0.035 0.000 2.684 64 T HA -0.214 4.130 4.350 -0.009 0.000 0.267 64 T C 2.066 176.740 174.700 -0.044 0.000 1.036 64 T CA 1.442 63.521 62.100 -0.035 0.000 1.148 64 T CB -0.211 68.637 68.868 -0.035 0.000 0.863 64 T HN 0.262 nan 8.240 nan 0.000 0.436 65 R N 0.298 120.764 120.500 -0.057 0.000 2.081 65 R HA -0.010 4.324 4.340 -0.009 0.000 0.235 65 R C 2.539 178.780 176.300 -0.098 0.000 1.131 65 R CA 1.229 57.283 56.100 -0.077 0.000 0.960 65 R CB -0.426 29.820 30.300 -0.089 0.000 0.856 65 R HN 0.392 nan 8.270 nan 0.000 0.436 66 G N 0.141 108.891 108.800 -0.083 0.000 3.262 66 G HA2 -0.090 3.865 3.960 -0.009 0.000 0.228 66 G HA3 -0.090 3.865 3.960 -0.009 0.000 0.228 66 G C -0.051 174.868 174.900 0.032 0.000 1.197 66 G CA -0.393 44.668 45.100 -0.065 0.000 0.819 66 G HN 0.368 nan 8.290 nan 0.000 0.531 67 N N -0.404 118.291 118.700 -0.008 0.000 2.699 67 N HA -0.139 4.596 4.740 -0.009 0.000 0.256 67 N C -0.299 175.217 175.510 0.010 0.000 0.993 67 N CA 0.579 53.632 53.050 0.005 0.000 0.759 67 N CB -0.635 37.862 38.487 0.017 0.000 0.906 67 N HN 0.315 nan 8.380 nan 0.000 0.541 68 L N -0.415 120.799 121.223 -0.015 0.000 2.303 68 L HA 0.543 4.878 4.340 -0.009 0.000 0.266 68 L C 0.740 177.587 176.870 -0.039 0.000 1.011 68 L CA -0.574 54.242 54.840 -0.039 0.000 0.818 68 L CB 2.213 44.213 42.059 -0.098 0.000 1.326 68 L HN -0.097 nan 8.230 nan 0.000 0.435 69 T N -2.277 112.242 114.554 -0.058 0.000 2.916 69 T HA 0.229 4.574 4.350 -0.009 0.000 0.292 69 T C 0.612 175.251 174.700 -0.102 0.000 1.064 69 T CA -0.390 61.645 62.100 -0.109 0.000 1.011 69 T CB 1.185 69.944 68.868 -0.183 0.000 1.152 69 T HN 0.777 nan 8.240 nan 0.000 0.510 70 H N 0.095 119.170 119.070 0.010 0.000 2.518 70 H HA 0.035 4.585 4.556 -0.009 0.000 0.292 70 H C 1.617 176.959 175.328 0.024 0.000 1.068 70 H CA 1.460 57.517 56.048 0.015 0.000 1.275 70 H CB 0.149 29.920 29.762 0.014 0.000 1.375 70 H HN 0.402 nan 8.280 nan 0.000 0.563 71 E N 0.583 120.598 120.200 -0.307 0.000 2.347 71 E HA -0.098 4.247 4.350 -0.009 0.000 0.196 71 E C 0.995 177.587 176.600 -0.014 0.000 1.008 71 E CA 0.834 57.154 56.400 -0.133 0.000 0.852 71 E CB -0.134 29.437 29.700 -0.214 0.000 0.783 71 E HN 0.621 nan 8.360 nan 0.000 0.505 72 D N -0.487 119.921 120.400 0.013 0.000 2.349 72 D HA -0.013 4.622 4.640 -0.009 0.000 0.215 72 D C -0.088 176.299 176.300 0.144 0.000 1.016 72 D CA 0.178 54.245 54.000 0.111 0.000 0.870 72 D CB 0.579 41.475 40.800 0.160 0.000 0.917 72 D HN 0.147 nan 8.370 nan 0.000 0.524 73 I N 1.353 121.972 120.570 0.082 0.000 2.312 73 I HA 0.183 4.348 4.170 -0.009 0.000 0.290 73 I C 1.270 177.388 176.117 0.002 0.000 1.008 73 I CA -0.641 60.685 61.300 0.042 0.000 1.226 73 I CB 0.890 38.923 38.000 0.055 0.000 1.371 73 I HN -0.223 nan 8.210 nan 0.000 0.468 74 A N 5.173 127.938 122.820 -0.093 0.000 2.016 74 A HA 0.568 4.882 4.320 -0.009 0.000 0.217 74 A C 1.010 178.555 177.584 -0.066 0.000 1.162 74 A CA 1.052 53.041 52.037 -0.079 0.000 0.662 74 A CB 0.165 19.091 19.000 -0.123 0.000 0.812 74 A HN 0.847 nan 8.150 nan 0.000 0.450 75 A N -2.134 120.628 122.820 -0.097 0.000 2.597 75 A HA 0.554 4.868 4.320 -0.009 0.000 0.292 75 A C -1.391 176.187 177.584 -0.010 0.000 1.057 75 A CA -0.344 51.668 52.037 -0.042 0.000 0.674 75 A CB 0.579 19.557 19.000 -0.037 0.000 1.278 75 A HN 0.472 nan 8.150 nan 0.000 0.416 76 V N 0.777 120.703 119.914 0.021 0.000 2.459 76 V HA 0.749 4.863 4.120 -0.009 0.000 0.295 76 V C 0.718 176.859 176.094 0.078 0.000 1.029 76 V CA 0.172 62.505 62.300 0.055 0.000 0.874 76 V CB 1.713 33.572 31.823 0.059 0.000 0.985 76 V HN 1.446 nan 8.190 nan 0.000 0.438 77 G N 4.148 113.008 108.800 0.099 0.000 2.420 77 G HA2 0.800 4.754 3.960 -0.009 0.000 0.331 77 G HA3 0.800 4.754 3.960 -0.009 0.000 0.331 77 G C -1.171 173.793 174.900 0.107 0.000 1.168 77 G CA -0.550 44.616 45.100 0.110 0.000 0.936 77 G HN 0.588 nan 8.290 nan 0.000 0.479 78 I N 0.689 121.319 120.570 0.100 0.000 2.498 78 I HA 0.487 4.651 4.170 -0.009 0.000 0.290 78 I C -0.112 176.045 176.117 0.066 0.000 1.032 78 I CA -0.603 60.746 61.300 0.082 0.000 1.073 78 I CB 2.772 40.813 38.000 0.068 0.000 1.251 78 I HN 0.492 nan 8.210 nan 0.000 0.426 79 T N 5.445 120.040 114.554 0.069 0.000 2.906 79 T HA 0.614 4.958 4.350 -0.009 0.000 0.295 79 T C -1.497 173.242 174.700 0.066 0.000 1.061 79 T CA -0.636 61.499 62.100 0.058 0.000 1.000 79 T CB 1.272 70.176 68.868 0.059 0.000 1.103 79 T HN 0.819 nan 8.240 nan 0.000 0.486 80 N N 2.085 120.820 118.700 0.059 0.000 2.591 80 N HA 0.227 4.962 4.740 -0.009 0.000 0.263 80 N C -1.267 174.286 175.510 0.072 0.000 1.308 80 N CA -0.893 52.205 53.050 0.079 0.000 0.837 80 N CB 1.439 39.979 38.487 0.088 0.000 1.548 80 N HN 0.831 nan 8.380 nan 0.000 0.493 81 Q N 0.680 120.550 119.800 0.117 0.000 2.263 81 Q HA 0.186 4.521 4.340 -0.009 0.000 0.289 81 Q C -0.392 175.676 176.000 0.114 0.000 1.061 81 Q CA 0.108 55.990 55.803 0.132 0.000 0.927 81 Q CB 0.743 29.679 28.738 0.330 0.000 1.154 81 Q HN 0.361 nan 8.270 nan 0.000 0.378 82 R N 1.972 122.463 120.500 -0.014 0.000 2.637 82 R HA 0.075 4.409 4.340 -0.009 0.000 0.269 82 R C 0.077 176.469 176.300 0.154 0.000 1.089 82 R CA -0.182 55.942 56.100 0.040 0.000 1.177 82 R CB 0.391 30.670 30.300 -0.035 0.000 1.091 82 R HN 0.929 nan 8.270 nan 0.000 0.540 83 E N -1.495 118.845 120.200 0.232 0.000 4.586 83 E HA -0.229 4.115 4.350 -0.009 0.000 0.271 83 E C -0.506 176.289 176.600 0.325 0.000 0.767 83 E CA 2.022 58.614 56.400 0.319 0.000 1.491 83 E CB -1.170 28.738 29.700 0.346 0.000 1.758 83 E HN 0.669 nan 8.360 nan 0.000 0.398 84 T N 0.920 115.673 114.554 0.333 0.000 2.905 84 T HA 0.277 4.622 4.350 -0.009 0.000 0.299 84 T C 0.094 174.935 174.700 0.234 0.000 1.024 84 T CA 0.713 62.964 62.100 0.253 0.000 1.151 84 T CB 0.684 69.715 68.868 0.272 0.000 0.987 84 T HN 0.381 nan 8.240 nan 0.000 0.535 85 A N 3.807 126.751 122.820 0.206 0.000 2.288 85 A HA 0.663 4.977 4.320 -0.009 0.000 0.320 85 A C -0.404 177.300 177.584 0.200 0.000 1.217 85 A CA -0.664 51.567 52.037 0.323 0.000 0.840 85 A CB 0.845 20.029 19.000 0.306 0.000 1.179 85 A HN 0.676 nan 8.150 nan 0.000 0.504 86 V N 2.842 122.875 119.914 0.198 0.000 2.540 86 V HA 0.560 4.674 4.120 -0.009 0.000 0.302 86 V C -0.508 175.763 176.094 0.294 0.000 1.035 86 V CA -0.555 61.804 62.300 0.097 0.000 0.873 86 V CB 1.601 33.332 31.823 -0.154 0.000 0.992 86 V HN 0.627 nan 8.190 nan 0.000 0.428 87 V N 4.818 124.869 119.914 0.229 0.000 2.525 87 V HA 0.629 4.744 4.120 -0.009 0.000 0.299 87 V C -0.827 175.372 176.094 0.176 0.000 1.034 87 V CA -0.496 61.898 62.300 0.156 0.000 0.863 87 V CB 1.512 33.392 31.823 0.095 0.000 0.999 87 V HN 1.057 nan 8.190 nan 0.000 0.423 88 W N 2.815 124.015 121.300 -0.167 0.000 3.029 88 W HA 0.716 5.370 4.660 -0.010 0.000 0.339 88 W C -0.915 175.504 176.519 -0.167 0.000 1.198 88 W CA -0.873 56.368 57.345 -0.173 0.000 1.148 88 W CB 0.947 30.284 29.460 -0.204 0.000 1.451 88 W HN 0.457 nan 8.180 nan 0.000 0.564 89 D N 2.040 122.469 120.400 0.049 0.000 2.308 89 D HA 0.032 4.666 4.640 -0.009 0.000 0.251 89 D C 1.024 177.316 176.300 -0.012 0.000 1.127 89 D CA -0.061 53.918 54.000 -0.036 0.000 0.876 89 D CB 1.649 42.480 40.800 0.052 0.000 1.176 89 D HN 0.685 nan 8.370 nan 0.000 0.446 90 K N 1.529 121.857 120.400 -0.121 0.000 2.366 90 K HA -0.035 4.279 4.320 -0.009 0.000 0.198 90 K C 1.059 177.765 176.600 0.175 0.000 1.044 90 K CA 0.780 57.063 56.287 -0.006 0.000 0.973 90 K CB 0.166 32.604 32.500 -0.102 0.000 0.767 90 K HN 0.199 nan 8.250 nan 0.000 0.475 91 T N 0.821 115.444 114.554 0.115 0.000 2.953 91 T HA -0.081 4.264 4.350 -0.009 0.000 0.247 91 T C 2.002 176.798 174.700 0.159 0.000 1.029 91 T CA 1.534 63.709 62.100 0.125 0.000 1.144 91 T CB -0.026 68.884 68.868 0.070 0.000 0.870 91 T HN 0.556 nan 8.240 nan 0.000 0.446 92 T N -0.925 113.723 114.554 0.157 0.000 3.054 92 T HA 0.350 4.694 4.350 -0.009 0.000 0.259 92 T C 2.009 176.858 174.700 0.248 0.000 1.092 92 T CA 1.029 63.229 62.100 0.166 0.000 1.121 92 T CB -0.296 68.649 68.868 0.128 0.000 0.912 92 T HN 0.535 nan 8.240 nan 0.000 0.489 93 G N 1.657 110.666 108.800 0.348 0.000 2.184 93 G HA2 -0.320 3.634 3.960 -0.009 0.000 0.264 93 G HA3 -0.320 3.634 3.960 -0.009 0.000 0.264 93 G C 0.017 175.151 174.900 0.390 0.000 0.975 93 G CA 0.498 45.911 45.100 0.520 0.000 0.642 93 G HN 0.922 nan 8.290 nan 0.000 0.536 94 K N 1.592 122.162 120.400 0.282 0.000 2.258 94 K HA 0.516 4.831 4.320 -0.009 0.000 0.284 94 K C -2.179 174.539 176.600 0.196 0.000 1.051 94 K CA -1.954 54.464 56.287 0.219 0.000 0.923 94 K CB 1.228 33.821 32.500 0.155 0.000 1.046 94 K HN 0.034 nan 8.250 nan 0.000 0.474 95 P HA -0.094 nan 4.420 nan 0.000 0.269 95 P C 0.526 177.878 177.300 0.086 0.000 1.215 95 P CA -0.311 62.831 63.100 0.071 0.000 0.780 95 P CB 0.725 32.359 31.700 -0.111 0.000 0.898 96 V N -0.825 119.152 119.914 0.106 0.000 3.608 96 V HA 0.281 4.396 4.120 -0.009 0.000 0.269 96 V C 0.123 176.344 176.094 0.212 0.000 1.245 96 V CA 0.648 63.021 62.300 0.122 0.000 1.138 96 V CB -1.344 30.537 31.823 0.096 0.000 0.841 96 V HN 0.513 nan 8.190 nan 0.000 0.451 97 Y N -0.554 119.761 120.300 0.024 0.000 2.702 97 Y HA 0.438 4.983 4.550 -0.009 0.000 0.336 97 Y C -0.331 175.560 175.900 -0.016 0.000 1.203 97 Y CA -1.092 57.030 58.100 0.037 0.000 1.072 97 Y CB 0.917 39.431 38.460 0.091 0.000 1.327 97 Y HN -0.010 nan 8.280 nan 0.000 0.456 98 N N 1.428 119.833 118.700 -0.492 0.000 2.340 98 N HA 0.386 5.120 4.740 -0.009 0.000 0.236 98 N C -0.670 174.807 175.510 -0.055 0.000 1.296 98 N CA 0.678 53.556 53.050 -0.286 0.000 0.896 98 N CB 0.722 38.977 38.487 -0.385 0.000 1.127 98 N HN 0.725 nan 8.380 nan 0.000 0.442 99 A N 1.209 123.972 122.820 -0.095 0.000 2.450 99 A HA 0.287 4.601 4.320 -0.009 0.000 0.255 99 A C 0.387 177.932 177.584 -0.065 0.000 1.096 99 A CA -0.184 51.820 52.037 -0.056 0.000 0.778 99 A CB -0.317 18.645 19.000 -0.062 0.000 1.031 99 A HN 0.600 nan 8.150 nan 0.000 0.494 100 I N 3.714 124.257 120.570 -0.045 0.000 2.312 100 I HA 0.158 4.322 4.170 -0.009 0.000 0.291 100 I C -0.003 176.023 176.117 -0.153 0.000 1.031 100 I CA -0.409 60.800 61.300 -0.151 0.000 1.293 100 I CB 1.160 39.039 38.000 -0.202 0.000 1.403 100 I HN 0.346 nan 8.210 nan 0.000 0.484 101 V N 6.592 126.336 119.914 -0.284 0.000 3.003 101 V HA -0.025 4.090 4.120 -0.009 0.000 0.305 101 V C 1.226 177.197 176.094 -0.204 0.000 1.078 101 V CA -0.328 61.788 62.300 -0.306 0.000 1.083 101 V CB 0.946 32.383 31.823 -0.644 0.000 1.039 101 V HN 0.931 nan 8.190 nan 0.000 0.481 102 W N 1.348 122.644 121.300 -0.007 0.000 2.421 102 W HA -0.145 4.510 4.660 -0.008 0.000 0.270 102 W C 1.184 177.739 176.519 0.059 0.000 1.233 102 W CA 0.844 58.215 57.345 0.042 0.000 1.226 102 W CB -0.662 28.857 29.460 0.099 0.000 1.121 102 W HN 0.675 nan 8.180 nan 0.000 0.579 103 Q N 0.776 120.096 119.800 -0.801 0.000 2.435 103 Q HA -0.060 4.275 4.340 -0.009 0.000 0.207 103 Q C 0.778 176.599 176.000 -0.299 0.000 0.956 103 Q CA 0.635 56.045 55.803 -0.655 0.000 0.917 103 Q CB -0.203 28.014 28.738 -0.869 0.000 0.997 103 Q HN 0.201 nan 8.270 nan 0.000 0.497 104 D N 1.109 121.337 120.400 -0.286 0.000 2.382 104 D HA -0.018 4.616 4.640 -0.009 0.000 0.245 104 D C 0.422 176.579 176.300 -0.238 0.000 1.120 104 D CA 0.520 54.373 54.000 -0.246 0.000 0.890 104 D CB 1.218 41.817 40.800 -0.335 0.000 1.201 104 D HN 0.093 nan 8.370 nan 0.000 0.433 105 T N 0.234 114.682 114.554 -0.176 0.000 3.182 105 T HA 0.095 4.440 4.350 -0.009 0.000 0.277 105 T C 1.477 176.089 174.700 -0.147 0.000 1.013 105 T CA -0.556 61.444 62.100 -0.167 0.000 0.900 105 T CB -0.042 68.769 68.868 -0.095 0.000 1.098 105 T HN 0.552 nan 8.240 nan 0.000 0.543 106 R N 1.701 122.025 120.500 -0.295 0.000 2.237 106 R HA -0.055 4.279 4.340 -0.009 0.000 0.219 106 R C 1.391 177.561 176.300 -0.217 0.000 1.080 106 R CA 1.660 57.570 56.100 -0.316 0.000 0.995 106 R CB -1.076 28.581 30.300 -1.072 0.000 0.875 106 R HN 0.423 nan 8.270 nan 0.000 0.462 107 T N -2.453 111.969 114.554 -0.220 0.000 3.235 107 T HA 0.050 4.395 4.350 -0.009 0.000 0.251 107 T C 1.329 176.009 174.700 -0.035 0.000 1.060 107 T CA -0.097 61.947 62.100 -0.094 0.000 0.949 107 T CB 0.653 69.455 68.868 -0.110 0.000 1.020 107 T HN 0.140 nan 8.240 nan 0.000 0.564 108 Q N 2.977 122.755 119.800 -0.037 0.000 2.084 108 Q HA -0.134 4.201 4.340 -0.009 0.000 0.202 108 Q C 2.090 178.101 176.000 0.019 0.000 0.978 108 Q CA 1.868 57.660 55.803 -0.018 0.000 0.844 108 Q CB -0.229 28.499 28.738 -0.016 0.000 0.898 108 Q HN 0.760 nan 8.270 nan 0.000 0.426 109 K N -0.400 120.024 120.400 0.040 0.000 2.026 109 K HA -0.114 4.201 4.320 -0.009 0.000 0.208 109 K C 2.184 178.815 176.600 0.050 0.000 1.048 109 K CA 1.649 57.966 56.287 0.050 0.000 0.929 109 K CB -0.551 31.991 32.500 0.070 0.000 0.713 109 K HN 0.195 nan 8.250 nan 0.000 0.439 110 I N 1.664 122.270 120.570 0.061 0.000 2.208 110 I HA -0.264 3.900 4.170 -0.009 0.000 0.245 110 I C 2.410 178.560 176.117 0.056 0.000 1.097 110 I CA 0.981 62.315 61.300 0.057 0.000 1.363 110 I CB -0.212 37.831 38.000 0.072 0.000 1.051 110 I HN -0.024 nan 8.210 nan 0.000 0.413 111 V N 0.649 120.595 119.914 0.053 0.000 2.427 111 V HA -0.285 3.829 4.120 -0.009 0.000 0.248 111 V C 1.971 178.104 176.094 0.065 0.000 1.051 111 V CA 2.002 64.343 62.300 0.069 0.000 1.048 111 V CB -0.560 31.297 31.823 0.057 0.000 0.666 111 V HN 0.408 nan 8.190 nan 0.000 0.456 112 D N -0.364 120.064 120.400 0.047 0.000 2.144 112 D HA -0.135 4.500 4.640 -0.009 0.000 0.200 112 D C 2.208 178.528 176.300 0.034 0.000 0.978 112 D CA 1.106 55.128 54.000 0.038 0.000 0.833 112 D CB -0.080 40.738 40.800 0.031 0.000 0.961 112 D HN 0.563 nan 8.370 nan 0.000 0.470 113 E N 0.171 120.392 120.200 0.036 0.000 2.072 113 E HA -0.033 4.312 4.350 -0.009 0.000 0.190 113 E C 2.331 178.953 176.600 0.036 0.000 0.982 113 E CA 0.227 56.645 56.400 0.030 0.000 0.803 113 E CB 0.002 29.719 29.700 0.027 0.000 0.755 113 E HN 0.228 nan 8.360 nan 0.000 0.453 114 L N 0.355 121.612 121.223 0.057 0.000 2.079 114 L HA -0.137 4.197 4.340 -0.009 0.000 0.210 114 L C 2.471 179.378 176.870 0.061 0.000 1.081 114 L CA 1.326 56.219 54.840 0.088 0.000 0.752 114 L CB -0.473 41.670 42.059 0.141 0.000 0.896 114 L HN 0.251 nan 8.230 nan 0.000 0.433 115 G N -1.259 107.564 108.800 0.037 0.000 2.426 115 G HA2 0.299 4.254 3.960 -0.009 0.000 0.214 115 G HA3 0.299 4.254 3.960 -0.009 0.000 0.214 115 G C 0.810 175.694 174.900 -0.028 0.000 1.156 115 G CA 0.547 45.638 45.100 -0.014 0.000 0.802 115 G HN 0.560 nan 8.290 nan 0.000 0.534 116 G N -0.132 108.665 108.800 -0.005 0.000 2.787 116 G HA2 -0.203 3.752 3.960 -0.009 0.000 0.685 116 G HA3 -0.203 3.752 3.960 -0.009 0.000 0.685 116 G C -0.399 174.495 174.900 -0.009 0.000 1.437 116 G CA -0.133 44.962 45.100 -0.008 0.000 0.872 116 G HN 0.321 nan 8.290 nan 0.000 0.566 117 D N 1.485 121.881 120.400 -0.007 0.000 3.630 117 D HA 0.054 4.688 4.640 -0.009 0.000 0.263 117 D C 0.843 177.137 176.300 -0.010 0.000 1.483 117 D CA 2.151 56.147 54.000 -0.006 0.000 1.036 117 D CB -0.257 40.538 40.800 -0.008 0.000 1.204 117 D HN 0.737 nan 8.370 nan 0.000 0.644 118 E N 0.982 121.180 120.200 -0.004 0.000 3.783 118 E HA -0.182 4.162 4.350 -0.009 0.000 0.154 118 E C 0.319 176.908 176.600 -0.018 0.000 1.748 118 E CA 0.490 56.887 56.400 -0.005 0.000 0.854 118 E CB -0.850 28.846 29.700 -0.007 0.000 1.075 118 E HN 0.680 nan 8.360 nan 0.000 0.360 119 G N 1.004 109.794 108.800 -0.016 0.000 3.738 119 G HA2 0.381 4.336 3.960 -0.009 0.000 0.241 119 G HA3 0.381 4.336 3.960 -0.009 0.000 0.241 119 G C 1.090 175.970 174.900 -0.032 0.000 1.068 119 G CA 0.611 45.684 45.100 -0.045 0.000 0.899 119 G HN 0.583 nan 8.290 nan 0.000 0.519 120 A N 1.306 124.135 122.820 0.013 0.000 1.971 120 A HA -0.131 4.184 4.320 -0.009 0.000 0.222 120 A C 1.943 179.554 177.584 0.045 0.000 1.182 120 A CA 1.936 54.006 52.037 0.055 0.000 0.649 120 A CB -0.140 18.908 19.000 0.079 0.000 0.818 120 A HN 0.236 nan 8.150 nan 0.000 0.458 121 E N -0.506 119.699 120.200 0.009 0.000 2.502 121 E HA -0.035 4.310 4.350 -0.009 0.000 0.194 121 E C 1.552 178.115 176.600 -0.062 0.000 1.062 121 E CA 0.395 56.793 56.400 -0.004 0.000 0.867 121 E CB -0.225 29.471 29.700 -0.007 0.000 0.888 121 E HN 0.739 nan 8.360 nan 0.000 0.510 122 K N 0.145 120.456 120.400 -0.149 0.000 2.077 122 K HA -0.212 4.102 4.320 -0.009 0.000 0.213 122 K C 0.984 177.356 176.600 -0.379 0.000 1.051 122 K CA 1.668 57.749 56.287 -0.344 0.000 0.929 122 K CB -0.082 32.060 32.500 -0.596 0.000 0.715 122 K HN 0.227 nan 8.250 nan 0.000 0.451 123 Y N -0.478 119.828 120.300 0.010 0.000 2.458 123 Y HA 0.142 4.686 4.550 -0.010 0.000 0.256 123 Y C 1.874 177.768 175.900 -0.010 0.000 1.159 123 Y CA -0.257 57.844 58.100 0.001 0.000 1.261 123 Y CB 0.397 38.858 38.460 0.002 0.000 1.119 123 Y HN -0.006 nan 8.280 nan 0.000 0.524 124 K N 0.925 121.377 120.400 0.088 0.000 2.074 124 K HA -0.218 4.097 4.320 -0.009 0.000 0.209 124 K C 2.163 178.783 176.600 0.034 0.000 1.048 124 K CA 1.868 58.186 56.287 0.051 0.000 0.926 124 K CB -0.112 32.409 32.500 0.034 0.000 0.713 124 K HN 0.387 nan 8.250 nan 0.000 0.444 125 S N 0.223 115.939 115.700 0.026 0.000 2.442 125 S HA -0.104 4.361 4.470 -0.009 0.000 0.236 125 S C 1.767 176.378 174.600 0.017 0.000 1.007 125 S CA 0.847 59.053 58.200 0.010 0.000 0.965 125 S CB -0.191 63.010 63.200 0.001 0.000 0.773 125 S HN 0.197 nan 8.310 nan 0.000 0.504 126 I N 1.331 121.930 120.570 0.048 0.000 2.947 126 I HA 0.111 4.275 4.170 -0.009 0.000 0.263 126 I C 2.465 178.601 176.117 0.033 0.000 1.130 126 I CA 0.960 62.287 61.300 0.046 0.000 1.448 126 I CB -0.866 37.184 38.000 0.082 0.000 1.222 126 I HN 0.420 nan 8.210 nan 0.000 0.453 127 V N -1.322 118.616 119.914 0.039 0.000 3.471 127 V HA 0.522 4.636 4.120 -0.009 0.000 0.258 127 V C 1.403 177.484 176.094 -0.020 0.000 1.192 127 V CA 0.744 63.047 62.300 0.005 0.000 1.116 127 V CB -0.130 31.684 31.823 -0.015 0.000 0.792 127 V HN 0.532 nan 8.190 nan 0.000 0.459 128 G N 0.756 109.549 108.800 -0.011 0.000 2.136 128 G HA2 -0.199 3.756 3.960 -0.009 0.000 0.242 128 G HA3 -0.199 3.756 3.960 -0.009 0.000 0.242 128 G C -0.277 174.589 174.900 -0.058 0.000 0.989 128 G CA 0.466 45.555 45.100 -0.019 0.000 0.682 128 G HN 0.642 nan 8.290 nan 0.000 0.522 129 L N 0.410 121.571 121.223 -0.103 0.000 2.401 129 L HA 0.595 4.929 4.340 -0.009 0.000 0.266 129 L C -2.214 174.632 176.870 -0.040 0.000 0.991 129 L CA -2.586 52.123 54.840 -0.219 0.000 0.818 129 L CB 2.645 44.273 42.059 -0.719 0.000 1.321 129 L HN -0.126 nan 8.230 nan 0.000 0.413 130 P HA 0.205 nan 4.420 nan 0.000 0.276 130 P C -0.774 176.705 177.300 0.298 0.000 1.244 130 P CA -0.443 62.775 63.100 0.197 0.000 0.801 130 P CB 0.865 32.721 31.700 0.261 0.000 1.006 131 L N 1.046 122.422 121.223 0.256 0.000 2.433 131 L HA 0.425 4.760 4.340 -0.009 0.000 0.275 131 L C 0.674 177.717 176.870 0.289 0.000 1.128 131 L CA 0.343 55.354 54.840 0.285 0.000 0.875 131 L CB -0.270 41.913 42.059 0.206 0.000 1.171 131 L HN 0.506 nan 8.230 nan 0.000 0.463 132 A N 1.538 124.572 122.820 0.357 0.000 2.593 132 A HA 0.521 4.836 4.320 -0.009 0.000 0.290 132 A C 0.621 178.156 177.584 -0.082 0.000 1.126 132 A CA 0.037 52.159 52.037 0.141 0.000 0.695 132 A CB 1.149 20.294 19.000 0.242 0.000 1.290 132 A HN 0.690 nan 8.150 nan 0.000 0.414 133 T N -2.074 112.262 114.554 -0.365 0.000 3.035 133 T HA -0.093 4.252 4.350 -0.009 0.000 0.268 133 T C 1.269 175.700 174.700 -0.448 0.000 1.109 133 T CA 2.062 63.922 62.100 -0.400 0.000 1.119 133 T CB -0.711 67.891 68.868 -0.444 0.000 0.900 133 T HN 0.573 nan 8.240 nan 0.000 0.503 134 Y N 1.031 121.129 120.300 -0.336 0.000 2.242 134 Y HA 0.219 4.763 4.550 -0.009 0.000 0.291 134 Y C 0.845 176.559 175.900 -0.310 0.000 1.137 134 Y CA -0.282 57.586 58.100 -0.387 0.000 1.181 134 Y CB -0.630 37.407 38.460 -0.707 0.000 0.989 134 Y HN 0.163 nan 8.280 nan 0.000 0.527 135 F N -0.108 119.988 119.950 0.245 0.000 2.382 135 F HA 0.196 4.718 4.527 -0.009 0.000 0.331 135 F C 1.526 177.388 175.800 0.103 0.000 1.121 135 F CA -0.731 57.378 58.000 0.181 0.000 1.183 135 F CB 0.635 39.731 39.000 0.160 0.000 1.207 135 F HN -0.225 nan 8.300 nan 0.000 0.555 136 S N 1.445 117.324 115.700 0.298 0.000 2.348 136 S HA -0.141 4.324 4.470 -0.009 0.000 0.221 136 S C 2.394 176.969 174.600 -0.041 0.000 1.033 136 S CA 1.264 59.546 58.200 0.137 0.000 1.010 136 S CB -0.914 62.410 63.200 0.207 0.000 0.891 136 S HN 0.965 nan 8.310 nan 0.000 0.442 137 G N 3.259 112.018 108.800 -0.070 0.000 2.719 137 G HA2 -0.261 3.693 3.960 -0.009 0.000 0.219 137 G HA3 -0.261 3.693 3.960 -0.009 0.000 0.219 137 G C -0.849 173.991 174.900 -0.100 0.000 1.234 137 G CA 1.479 46.489 45.100 -0.149 0.000 0.788 137 G HN 0.435 nan 8.290 nan 0.000 0.619 138 P HA -0.018 nan 4.420 nan 0.000 0.219 138 P C 1.693 178.993 177.300 0.000 0.000 1.146 138 P CA 1.448 64.550 63.100 0.003 0.000 0.808 138 P CB -0.011 31.711 31.700 0.037 0.000 0.779 139 K N -0.874 119.510 120.400 -0.027 0.000 2.103 139 K HA -0.015 4.299 4.320 -0.009 0.000 0.204 139 K C 1.964 178.562 176.600 -0.004 0.000 1.052 139 K CA 1.027 57.291 56.287 -0.038 0.000 0.945 139 K CB -0.417 32.051 32.500 -0.053 0.000 0.722 139 K HN 0.176 nan 8.250 nan 0.000 0.443 140 I N 1.244 121.765 120.570 -0.083 0.000 2.252 140 I HA -0.250 3.914 4.170 -0.009 0.000 0.245 140 I C 2.495 178.567 176.117 -0.076 0.000 1.102 140 I CA 1.068 62.299 61.300 -0.115 0.000 1.385 140 I CB -0.191 37.623 38.000 -0.309 0.000 1.064 140 I HN 0.113 nan 8.210 nan 0.000 0.414 141 K N 0.550 120.907 120.400 -0.071 0.000 2.063 141 K HA -0.267 4.048 4.320 -0.009 0.000 0.208 141 K C 2.167 178.744 176.600 -0.038 0.000 1.048 141 K CA 1.807 58.057 56.287 -0.062 0.000 0.928 141 K CB -0.300 32.172 32.500 -0.047 0.000 0.713 141 K HN 0.366 nan 8.250 nan 0.000 0.442 142 W N 1.283 122.481 121.300 -0.169 0.000 2.363 142 W HA -0.131 4.524 4.660 -0.010 0.000 0.296 142 W C 1.493 177.867 176.519 -0.242 0.000 1.212 142 W CA 1.327 58.551 57.345 -0.202 0.000 1.260 142 W CB -0.006 29.301 29.460 -0.255 0.000 1.131 142 W HN 0.004 nan 8.180 nan 0.000 0.530 143 I N 0.265 120.899 120.570 0.107 0.000 2.315 143 I HA -0.310 3.855 4.170 -0.009 0.000 0.248 143 I C 2.168 178.160 176.117 -0.209 0.000 1.117 143 I CA 1.058 62.331 61.300 -0.044 0.000 1.404 143 I CB -0.561 37.465 38.000 0.044 0.000 1.071 143 I HN 0.003 nan 8.210 nan 0.000 0.419 144 L N 0.058 121.177 121.223 -0.173 0.000 2.291 144 L HA -0.134 4.201 4.340 -0.009 0.000 0.214 144 L C 1.400 178.135 176.870 -0.225 0.000 1.120 144 L CA 0.906 55.642 54.840 -0.173 0.000 0.799 144 L CB -0.483 41.495 42.059 -0.135 0.000 0.925 144 L HN 0.238 nan 8.230 nan 0.000 0.446 145 D N -0.956 119.255 120.400 -0.314 0.000 2.354 145 D HA -0.024 4.610 4.640 -0.009 0.000 0.209 145 D C 1.631 177.664 176.300 -0.446 0.000 1.015 145 D CA 0.506 54.309 54.000 -0.328 0.000 0.867 145 D CB 0.223 40.832 40.800 -0.319 0.000 0.933 145 D HN 0.270 nan 8.370 nan 0.000 0.520 146 N N -0.390 117.918 118.700 -0.653 0.000 2.460 146 N HA 0.049 4.783 4.740 -0.009 0.000 0.193 146 N C -0.015 175.226 175.510 -0.449 0.000 1.080 146 N CA 0.128 52.728 53.050 -0.751 0.000 0.869 146 N CB 1.911 39.406 38.487 -1.654 0.000 1.201 146 N HN -0.068 nan 8.380 nan 0.000 0.457 147 V N 3.054 122.754 119.914 -0.356 0.000 2.465 147 V HA 0.107 4.222 4.120 -0.009 0.000 0.279 147 V C 0.321 176.349 176.094 -0.109 0.000 1.045 147 V CA -0.554 61.649 62.300 -0.162 0.000 0.938 147 V CB 1.727 33.502 31.823 -0.080 0.000 0.986 147 V HN 0.052 nan 8.190 nan 0.000 0.467 148 E N 3.199 123.363 120.200 -0.059 0.000 2.498 148 E HA 0.196 4.540 4.350 -0.009 0.000 0.252 148 E C 1.253 177.832 176.600 -0.035 0.000 1.025 148 E CA 1.185 57.559 56.400 -0.044 0.000 0.938 148 E CB 0.558 30.249 29.700 -0.017 0.000 0.947 148 E HN 1.025 nan 8.360 nan 0.000 0.478 149 G N 3.527 112.299 108.800 -0.045 0.000 2.304 149 G HA2 -0.441 3.514 3.960 -0.009 0.000 0.252 149 G HA3 -0.441 3.514 3.960 -0.009 0.000 0.252 149 G C 1.246 176.118 174.900 -0.047 0.000 1.014 149 G CA 0.867 45.943 45.100 -0.039 0.000 0.619 149 G HN 0.670 nan 8.290 nan 0.000 0.525 150 A N 0.596 123.383 122.820 -0.055 0.000 1.903 150 A HA -0.077 4.237 4.320 -0.009 0.000 0.219 150 A C 2.187 179.726 177.584 -0.075 0.000 1.191 150 A CA 2.819 54.820 52.037 -0.061 0.000 0.638 150 A CB -0.623 18.337 19.000 -0.067 0.000 0.823 150 A HN 0.803 nan 8.150 nan 0.000 0.451 151 R N 0.096 120.545 120.500 -0.085 0.000 2.081 151 R HA -0.183 4.152 4.340 -0.009 0.000 0.235 151 R C 2.209 178.466 176.300 -0.072 0.000 1.131 151 R CA 1.822 57.871 56.100 -0.086 0.000 0.960 151 R CB -0.305 29.941 30.300 -0.091 0.000 0.856 151 R HN 0.740 nan 8.270 nan 0.000 0.436 152 E N 1.883 122.046 120.200 -0.062 0.000 2.051 152 E HA -0.254 4.091 4.350 -0.009 0.000 0.192 152 E C 1.637 178.206 176.600 -0.052 0.000 0.991 152 E CA 1.748 58.118 56.400 -0.051 0.000 0.799 152 E CB -0.401 29.274 29.700 -0.041 0.000 0.748 152 E HN 0.608 nan 8.360 nan 0.000 0.449 153 K N 1.157 121.525 120.400 -0.053 0.000 2.211 153 K HA 0.101 4.416 4.320 -0.009 0.000 0.203 153 K C 2.259 178.815 176.600 -0.074 0.000 1.050 153 K CA 1.178 57.431 56.287 -0.055 0.000 0.945 153 K CB -0.223 32.247 32.500 -0.049 0.000 0.732 153 K HN 0.112 nan 8.250 nan 0.000 0.451 154 A N 1.673 124.443 122.820 -0.084 0.000 1.929 154 A HA -0.132 4.183 4.320 -0.009 0.000 0.216 154 A C 1.986 179.518 177.584 -0.087 0.000 1.176 154 A CA 1.387 53.364 52.037 -0.101 0.000 0.628 154 A CB -0.357 18.578 19.000 -0.108 0.000 0.816 154 A HN 0.357 nan 8.150 nan 0.000 0.444 155 E N 0.086 120.242 120.200 -0.072 0.000 2.051 155 E HA -0.170 4.175 4.350 -0.009 0.000 0.192 155 E C 1.887 178.455 176.600 -0.053 0.000 0.991 155 E CA 1.545 57.909 56.400 -0.060 0.000 0.799 155 E CB -0.106 29.563 29.700 -0.052 0.000 0.748 155 E HN 0.447 nan 8.360 nan 0.000 0.449 156 K N -1.461 118.909 120.400 -0.051 0.000 2.211 156 K HA 0.047 4.361 4.320 -0.009 0.000 0.203 156 K C 1.062 177.633 176.600 -0.047 0.000 1.050 156 K CA 1.002 57.263 56.287 -0.042 0.000 0.945 156 K CB 0.064 32.541 32.500 -0.038 0.000 0.732 156 K HN 0.284 nan 8.250 nan 0.000 0.451 157 G N 0.335 109.096 108.800 -0.066 0.000 2.135 157 G HA2 -0.172 3.783 3.960 -0.009 0.000 0.183 157 G HA3 -0.172 3.783 3.960 -0.009 0.000 0.183 157 G C 0.057 174.900 174.900 -0.095 0.000 1.004 157 G CA 0.247 45.301 45.100 -0.077 0.000 0.677 157 G HN 0.235 nan 8.290 nan 0.000 0.512 158 D N -0.011 120.330 120.400 -0.098 0.000 2.354 158 D HA 0.185 4.819 4.640 -0.009 0.000 0.209 158 D C 1.400 177.595 176.300 -0.175 0.000 1.015 158 D CA 0.360 54.298 54.000 -0.104 0.000 0.867 158 D CB 0.485 41.247 40.800 -0.063 0.000 0.933 158 D HN 0.474 nan 8.370 nan 0.000 0.520 159 L N 1.157 122.251 121.223 -0.214 0.000 2.309 159 L HA 0.441 4.776 4.340 -0.009 0.000 0.282 159 L C -0.235 176.350 176.870 -0.475 0.000 1.036 159 L CA -0.633 54.020 54.840 -0.311 0.000 0.806 159 L CB 1.902 43.833 42.059 -0.213 0.000 1.220 159 L HN -0.301 nan 8.230 nan 0.000 0.429 160 L N 2.992 123.720 121.223 -0.825 0.000 2.329 160 L HA 0.498 4.832 4.340 -0.009 0.000 0.279 160 L C -0.587 175.733 176.870 -0.917 0.000 1.014 160 L CA -0.465 53.701 54.840 -1.123 0.000 0.814 160 L CB 2.007 42.854 42.059 -2.019 0.000 1.257 160 L HN 0.411 nan 8.230 nan 0.000 0.424 161 F N 1.474 121.128 119.950 -0.495 0.000 2.432 161 F HA 0.855 5.377 4.527 -0.010 0.000 0.329 161 F C 0.170 176.001 175.800 0.052 0.000 1.076 161 F CA -0.254 57.617 58.000 -0.214 0.000 1.018 161 F CB 1.934 40.847 39.000 -0.145 0.000 1.201 161 F HN 0.397 nan 8.300 nan 0.000 0.489 162 G N 3.513 111.678 108.800 -1.059 0.000 2.733 162 G HA2 0.214 4.169 3.960 -0.009 0.000 0.297 162 G HA3 0.214 4.169 3.960 -0.009 0.000 0.297 162 G C -2.004 172.495 174.900 -0.669 0.000 1.452 162 G CA -1.196 43.405 45.100 -0.830 0.000 0.940 162 G HN 0.865 nan 8.290 nan 0.000 0.547 163 N N -0.355 118.076 118.700 -0.448 0.000 2.260 163 N HA 0.230 4.965 4.740 -0.009 0.000 0.230 163 N C 1.921 177.459 175.510 0.046 0.000 1.323 163 N CA 0.479 53.507 53.050 -0.037 0.000 0.897 163 N CB 0.675 39.210 38.487 0.080 0.000 1.146 163 N HN 0.609 nan 8.380 nan 0.000 0.460 164 T N -2.808 111.812 114.554 0.110 0.000 3.113 164 T HA -0.112 4.232 4.350 -0.009 0.000 0.263 164 T C 1.049 175.836 174.700 0.146 0.000 1.143 164 T CA 0.773 62.972 62.100 0.165 0.000 1.090 164 T CB -0.256 68.710 68.868 0.164 0.000 0.922 164 T HN 0.596 nan 8.240 nan 0.000 0.521 165 D N 1.591 122.044 120.400 0.088 0.000 2.117 165 D HA -0.121 4.514 4.640 -0.009 0.000 0.198 165 D C 1.793 178.111 176.300 0.030 0.000 0.982 165 D CA 1.344 55.371 54.000 0.045 0.000 0.828 165 D CB -1.072 39.732 40.800 0.007 0.000 0.967 165 D HN 0.366 nan 8.370 nan 0.000 0.464 166 T N -0.087 114.498 114.554 0.051 0.000 2.777 166 T HA -0.114 4.231 4.350 -0.009 0.000 0.266 166 T C 1.451 176.273 174.700 0.203 0.000 1.040 166 T CA 0.925 63.086 62.100 0.103 0.000 1.141 166 T CB -0.499 68.422 68.868 0.088 0.000 0.868 166 T HN 0.390 nan 8.240 nan 0.000 0.444 167 W N 1.615 122.868 121.300 -0.078 0.000 2.358 167 W HA -0.153 4.501 4.660 -0.010 0.000 0.303 167 W C 1.736 178.121 176.519 -0.224 0.000 1.208 167 W CA 0.636 57.775 57.345 -0.344 0.000 1.274 167 W CB -0.388 28.828 29.460 -0.407 0.000 1.138 167 W HN 0.025 nan 8.180 nan 0.000 0.515 168 V N 1.588 121.418 119.914 -0.139 0.000 2.358 168 V HA -0.310 3.805 4.120 -0.009 0.000 0.246 168 V C 2.338 178.298 176.094 -0.223 0.000 1.047 168 V CA 1.782 63.957 62.300 -0.208 0.000 1.035 168 V CB -1.133 30.711 31.823 0.035 0.000 0.658 168 V HN 0.200 nan 8.190 nan 0.000 0.452 169 L N -0.599 120.566 121.223 -0.096 0.000 2.046 169 L HA -0.156 4.178 4.340 -0.009 0.000 0.208 169 L C 2.038 178.854 176.870 -0.089 0.000 1.077 169 L CA 2.114 56.915 54.840 -0.066 0.000 0.747 169 L CB -0.803 41.228 42.059 -0.045 0.000 0.896 169 L HN 0.528 nan 8.230 nan 0.000 0.432 170 W N 0.670 121.817 121.300 -0.256 0.000 2.355 170 W HA -0.229 4.425 4.660 -0.009 0.000 0.309 170 W C 2.448 178.670 176.519 -0.494 0.000 1.206 170 W CA 2.052 59.256 57.345 -0.236 0.000 1.284 170 W CB -0.291 29.145 29.460 -0.040 0.000 1.145 170 W HN 0.205 nan 8.180 nan 0.000 0.502 171 N N -0.022 118.218 118.700 -0.766 0.000 2.188 171 N HA -0.174 4.561 4.740 -0.009 0.000 0.184 171 N C 1.713 176.599 175.510 -1.039 0.000 1.018 171 N CA 1.873 54.099 53.050 -1.373 0.000 0.858 171 N CB -0.605 36.326 38.487 -2.592 0.000 0.989 171 N HN 0.313 nan 8.380 nan 0.000 0.426 172 M N 0.289 119.504 119.600 -0.643 0.000 2.557 172 M HA -0.049 4.426 4.480 -0.009 0.000 0.259 172 M C 1.060 177.264 176.300 -0.160 0.000 1.086 172 M CA 0.995 56.186 55.300 -0.182 0.000 1.096 172 M CB -0.007 32.589 32.600 -0.006 0.000 1.424 172 M HN 0.114 nan 8.290 nan 0.000 0.488 173 T N -3.825 110.572 114.554 -0.261 0.000 3.145 173 T HA 0.466 4.811 4.350 -0.009 0.000 0.255 173 T C 1.147 175.688 174.700 -0.264 0.000 1.039 173 T CA 0.361 62.347 62.100 -0.190 0.000 0.928 173 T CB 0.547 69.337 68.868 -0.131 0.000 1.029 173 T HN 0.506 nan 8.240 nan 0.000 0.554 174 G N 0.111 108.685 108.800 -0.376 0.000 2.229 174 G HA2 0.231 4.186 3.960 -0.009 0.000 0.189 174 G HA3 0.231 4.186 3.960 -0.009 0.000 0.189 174 G C 0.921 175.466 174.900 -0.593 0.000 1.000 174 G CA 0.203 45.081 45.100 -0.369 0.000 0.663 174 G HN 1.323 nan 8.290 nan 0.000 0.493 175 G N -0.022 108.123 108.800 -1.091 0.000 2.629 175 G HA2 -0.149 3.806 3.960 -0.009 0.000 0.313 175 G HA3 -0.149 3.806 3.960 -0.009 0.000 0.313 175 G C 1.643 175.828 174.900 -1.192 0.000 1.217 175 G CA 2.872 46.836 45.100 -1.894 0.000 0.994 175 G HN 2.026 nan 8.290 nan 0.000 0.549 176 T N -0.742 113.532 114.554 -0.467 0.000 3.098 176 T HA 0.198 4.543 4.350 -0.009 0.000 0.266 176 T C 0.836 175.485 174.700 -0.085 0.000 1.145 176 T CA 2.056 64.140 62.100 -0.026 0.000 1.092 176 T CB -0.031 68.904 68.868 0.112 0.000 0.908 176 T HN 0.615 nan 8.240 nan 0.000 0.526 177 E N 0.696 120.777 120.200 -0.197 0.000 2.683 177 E HA 0.464 4.808 4.350 -0.009 0.000 0.224 177 E C 0.649 177.150 176.600 -0.165 0.000 1.046 177 E CA -0.342 55.977 56.400 -0.134 0.000 0.811 177 E CB 0.681 30.317 29.700 -0.106 0.000 1.296 177 E HN 0.451 nan 8.360 nan 0.000 0.421 178 G N 2.171 110.891 108.800 -0.134 0.000 2.176 178 G HA2 -0.247 3.708 3.960 -0.009 0.000 0.232 178 G HA3 -0.247 3.708 3.960 -0.009 0.000 0.232 178 G C 0.652 175.457 174.900 -0.159 0.000 0.986 178 G CA -0.417 44.616 45.100 -0.111 0.000 0.643 178 G HN 0.620 nan 8.290 nan 0.000 0.522 179 G N 0.220 108.817 108.800 -0.339 0.000 2.305 179 G HA2 0.545 4.500 3.960 -0.009 0.000 0.243 179 G HA3 0.545 4.500 3.960 -0.009 0.000 0.243 179 G C 0.580 175.436 174.900 -0.073 0.000 1.288 179 G CA 0.632 45.426 45.100 -0.511 0.000 0.901 179 G HN 1.713 nan 8.290 nan 0.000 0.516 180 V N 1.716 121.649 119.914 0.032 0.000 2.465 180 V HA 0.393 4.507 4.120 -0.009 0.000 0.279 180 V C 0.296 176.614 176.094 0.373 0.000 1.045 180 V CA -1.054 61.357 62.300 0.186 0.000 0.938 180 V CB 1.233 33.129 31.823 0.122 0.000 0.986 180 V HN 0.796 nan 8.190 nan 0.000 0.467 181 H N 4.302 123.539 119.070 0.277 0.000 2.741 181 H HA 0.688 5.239 4.556 -0.009 0.000 0.261 181 H C -1.302 174.121 175.328 0.158 0.000 1.365 181 H CA -0.310 55.896 56.048 0.265 0.000 1.266 181 H CB 1.171 31.049 29.762 0.194 0.000 1.485 181 H HN 0.682 nan 8.280 nan 0.000 0.529 182 V N 3.333 123.245 119.914 -0.004 0.000 3.049 182 V HA 0.312 4.426 4.120 -0.009 0.000 0.309 182 V C -0.067 175.933 176.094 -0.155 0.000 1.148 182 V CA -0.723 61.519 62.300 -0.097 0.000 0.990 182 V CB 2.402 34.183 31.823 -0.071 0.000 1.039 182 V HN 0.708 nan 8.190 nan 0.000 0.430 183 T N 0.908 115.383 114.554 -0.132 0.000 2.841 183 T HA 0.484 4.829 4.350 -0.009 0.000 0.296 183 T C -1.721 172.900 174.700 -0.132 0.000 1.166 183 T CA -0.497 61.533 62.100 -0.118 0.000 1.007 183 T CB 1.842 70.719 68.868 0.016 0.000 1.253 183 T HN 1.003 nan 8.240 nan 0.000 0.511 184 D N 0.543 120.879 120.400 -0.106 0.000 2.549 184 D HA 0.249 4.884 4.640 -0.009 0.000 0.270 184 D C 1.775 178.031 176.300 -0.073 0.000 1.181 184 D CA -0.134 53.827 54.000 -0.065 0.000 1.070 184 D CB 0.711 41.496 40.800 -0.025 0.000 1.154 184 D HN 0.427 nan 8.370 nan 0.000 0.602 185 V N -1.736 118.129 119.914 -0.081 0.000 2.427 185 V HA -0.169 3.945 4.120 -0.009 0.000 0.248 185 V C 2.424 178.470 176.094 -0.081 0.000 1.051 185 V CA 2.460 64.689 62.300 -0.118 0.000 1.048 185 V CB -1.954 29.787 31.823 -0.137 0.000 0.666 185 V HN 0.817 nan 8.190 nan 0.000 0.456 186 T N -1.312 113.214 114.554 -0.048 0.000 2.708 186 T HA -0.216 4.129 4.350 -0.009 0.000 0.266 186 T C 1.911 176.620 174.700 0.014 0.000 1.037 186 T CA 1.901 63.990 62.100 -0.017 0.000 1.146 186 T CB -0.783 68.087 68.868 0.003 0.000 0.865 186 T HN 0.470 nan 8.240 nan 0.000 0.435 187 N N 1.855 120.570 118.700 0.025 0.000 2.216 187 N HA 0.117 4.852 4.740 -0.009 0.000 0.183 187 N C 2.288 177.875 175.510 0.128 0.000 1.017 187 N CA 1.367 54.461 53.050 0.074 0.000 0.861 187 N CB -0.597 37.928 38.487 0.064 0.000 0.986 187 N HN 0.624 nan 8.380 nan 0.000 0.428 188 A N 0.829 123.700 122.820 0.085 0.000 2.019 188 A HA -0.117 4.198 4.320 -0.009 0.000 0.219 188 A C 2.243 179.886 177.584 0.097 0.000 1.164 188 A CA 1.786 53.898 52.037 0.125 0.000 0.644 188 A CB -0.620 18.260 19.000 -0.200 0.000 0.805 188 A HN 0.434 nan 8.150 nan 0.000 0.449 189 S N -0.819 114.898 115.700 0.028 0.000 2.547 189 S HA -0.038 4.426 4.470 -0.009 0.000 0.235 189 S C 1.338 175.958 174.600 0.034 0.000 0.980 189 S CA 0.536 58.746 58.200 0.018 0.000 0.941 189 S CB -0.187 63.013 63.200 0.000 0.000 0.763 189 S HN 0.493 nan 8.310 nan 0.000 0.532 190 R N 1.278 121.840 120.500 0.103 0.000 2.393 190 R HA 0.199 4.534 4.340 -0.009 0.000 0.244 190 R C 1.534 177.972 176.300 0.230 0.000 0.920 190 R CA 0.911 57.103 56.100 0.153 0.000 1.076 190 R CB -0.895 29.534 30.300 0.215 0.000 1.119 190 R HN 0.752 nan 8.270 nan 0.000 0.524 191 T N -3.173 111.503 114.554 0.203 0.000 3.037 191 T HA 0.209 4.553 4.350 -0.009 0.000 0.251 191 T C 1.169 175.927 174.700 0.096 0.000 1.079 191 T CA 0.054 62.281 62.100 0.212 0.000 1.067 191 T CB 0.144 69.174 68.868 0.270 0.000 0.948 191 T HN 0.133 nan 8.240 nan 0.000 0.496 192 M N -0.784 118.831 119.600 0.025 0.000 3.019 192 M HA -0.142 4.332 4.480 -0.009 0.000 0.214 192 M C 0.547 176.812 176.300 -0.058 0.000 0.577 192 M CA 0.640 55.905 55.300 -0.058 0.000 0.816 192 M CB -1.943 30.619 32.600 -0.064 0.000 2.911 192 M HN 0.286 nan 8.290 nan 0.000 0.302 193 L N -0.933 120.336 121.223 0.077 0.000 2.638 193 L HA 0.362 4.696 4.340 -0.009 0.000 0.232 193 L C 0.913 177.946 176.870 0.272 0.000 1.099 193 L CA 0.014 54.941 54.840 0.145 0.000 0.883 193 L CB 0.364 42.528 42.059 0.174 0.000 1.136 193 L HN 0.367 nan 8.230 nan 0.000 0.492 194 M N 1.111 120.822 119.600 0.184 0.000 2.180 194 M HA 0.195 4.670 4.480 -0.009 0.000 0.350 194 M C -0.615 175.687 176.300 0.003 0.000 1.125 194 M CA -0.356 54.965 55.300 0.034 0.000 1.031 194 M CB 1.221 33.739 32.600 -0.136 0.000 1.623 194 M HN -0.069 nan 8.290 nan 0.000 0.451 195 D N 4.591 124.989 120.400 -0.004 0.000 2.401 195 D HA 0.049 4.683 4.640 -0.009 0.000 0.254 195 D C 0.895 177.200 176.300 0.008 0.000 1.192 195 D CA 0.123 54.127 54.000 0.007 0.000 0.885 195 D CB 0.907 41.712 40.800 0.008 0.000 1.147 195 D HN 0.765 nan 8.370 nan 0.000 0.478 196 L N 3.386 124.629 121.223 0.032 0.000 2.131 196 L HA -0.173 4.161 4.340 -0.009 0.000 0.210 196 L C 1.821 178.771 176.870 0.133 0.000 1.092 196 L CA 0.857 55.754 54.840 0.096 0.000 0.759 196 L CB -0.108 41.993 42.059 0.071 0.000 0.903 196 L HN 0.431 nan 8.230 nan 0.000 0.435 197 D N -0.832 119.599 120.400 0.052 0.000 2.110 197 D HA -0.124 4.511 4.640 -0.009 0.000 0.202 197 D C 2.198 178.529 176.300 0.051 0.000 0.975 197 D CA 2.061 56.093 54.000 0.053 0.000 0.839 197 D CB -0.230 40.573 40.800 0.005 0.000 0.996 197 D HN 0.332 nan 8.370 nan 0.000 0.464 198 T N -0.898 113.666 114.554 0.016 0.000 3.085 198 T HA 0.037 4.382 4.350 -0.009 0.000 0.263 198 T C 1.410 176.087 174.700 -0.040 0.000 1.127 198 T CA -0.027 62.070 62.100 -0.006 0.000 1.103 198 T CB -0.317 68.545 68.868 -0.010 0.000 0.921 198 T HN 0.212 nan 8.240 nan 0.000 0.510 199 L N 1.667 122.860 121.223 -0.050 0.000 3.678 199 L HA -0.174 4.160 4.340 -0.009 0.000 0.425 199 L C 0.073 176.815 176.870 -0.215 0.000 1.240 199 L CA 0.283 55.047 54.840 -0.126 0.000 0.876 199 L CB -2.693 39.294 42.059 -0.120 0.000 1.766 199 L HN 0.691 nan 8.230 nan 0.000 0.917 200 S N -2.915 112.666 115.700 -0.198 0.000 2.595 200 S HA 0.667 5.132 4.470 -0.009 0.000 0.281 200 S C -0.647 173.855 174.600 -0.163 0.000 1.117 200 S CA -1.105 56.948 58.200 -0.245 0.000 0.873 200 S CB 1.081 64.223 63.200 -0.097 0.000 1.108 200 S HN 0.272 nan 8.310 nan 0.000 0.477 201 W N 1.371 122.671 121.300 0.000 0.000 2.193 201 W HA 0.313 4.968 4.660 -0.009 0.000 0.338 201 W C 1.069 177.579 176.519 -0.017 0.000 1.310 201 W CA -0.642 56.697 57.345 -0.010 0.000 1.243 201 W CB 0.482 29.938 29.460 -0.006 0.000 1.165 201 W HN 0.347 nan 8.180 nan 0.000 0.566 202 R N 2.749 123.390 120.500 0.236 0.000 2.215 202 R HA 0.077 4.411 4.340 -0.009 0.000 0.336 202 R C 0.821 177.164 176.300 0.071 0.000 0.996 202 R CA -0.433 55.734 56.100 0.111 0.000 0.847 202 R CB 1.081 31.418 30.300 0.062 0.000 1.127 202 R HN 0.641 nan 8.270 nan 0.000 0.465 203 E N 1.493 121.730 120.200 0.062 0.000 2.097 203 E HA -0.267 4.077 4.350 -0.009 0.000 0.196 203 E C 0.959 177.564 176.600 0.009 0.000 1.000 203 E CA 1.993 58.410 56.400 0.029 0.000 0.804 203 E CB 0.116 29.835 29.700 0.032 0.000 0.740 203 E HN 0.639 nan 8.360 nan 0.000 0.454 204 D N 0.903 121.315 120.400 0.021 0.000 2.144 204 D HA -0.161 4.473 4.640 -0.009 0.000 0.200 204 D C 1.859 178.165 176.300 0.009 0.000 0.978 204 D CA 0.959 54.974 54.000 0.025 0.000 0.833 204 D CB -0.474 40.356 40.800 0.049 0.000 0.961 204 D HN 0.264 nan 8.370 nan 0.000 0.470 205 I N 0.665 121.216 120.570 -0.033 0.000 2.353 205 I HA -0.106 4.058 4.170 -0.009 0.000 0.248 205 I C 2.531 178.561 176.117 -0.146 0.000 1.119 205 I CA 0.867 62.070 61.300 -0.161 0.000 1.417 205 I CB -0.331 37.475 38.000 -0.324 0.000 1.078 205 I HN 0.053 nan 8.210 nan 0.000 0.421 206 A N 1.082 123.843 122.820 -0.100 0.000 1.902 206 A HA -0.145 4.170 4.320 -0.009 0.000 0.217 206 A C 2.573 180.102 177.584 -0.092 0.000 1.181 206 A CA 1.851 53.819 52.037 -0.116 0.000 0.623 206 A CB -0.768 18.167 19.000 -0.109 0.000 0.818 206 A HN 0.409 nan 8.150 nan 0.000 0.443 207 A N -0.026 122.760 122.820 -0.056 0.000 1.902 207 A HA -0.185 4.130 4.320 -0.009 0.000 0.217 207 A C 1.747 179.314 177.584 -0.029 0.000 1.181 207 A CA 1.915 53.929 52.037 -0.039 0.000 0.623 207 A CB -0.659 18.331 19.000 -0.017 0.000 0.818 207 A HN 0.435 nan 8.150 nan 0.000 0.443 208 D N -0.413 119.980 120.400 -0.012 0.000 2.182 208 D HA -0.122 4.512 4.640 -0.009 0.000 0.201 208 D C 1.675 177.974 176.300 -0.002 0.000 0.986 208 D CA 1.236 55.249 54.000 0.022 0.000 0.847 208 D CB -0.214 40.641 40.800 0.092 0.000 0.942 208 D HN 0.494 nan 8.370 nan 0.000 0.467 209 M N -1.181 118.390 119.600 -0.048 0.000 2.371 209 M HA 0.213 4.687 4.480 -0.009 0.000 0.246 209 M C 0.814 177.069 176.300 -0.075 0.000 1.103 209 M CA 0.193 55.456 55.300 -0.061 0.000 1.010 209 M CB 0.908 33.447 32.600 -0.102 0.000 1.457 209 M HN -0.017 nan 8.290 nan 0.000 0.486 210 G N 2.827 111.585 108.800 -0.070 0.000 2.295 210 G HA2 -0.237 3.718 3.960 -0.009 0.000 0.287 210 G HA3 -0.237 3.718 3.960 -0.009 0.000 0.287 210 G C -0.272 174.567 174.900 -0.102 0.000 1.055 210 G CA -0.051 45.002 45.100 -0.077 0.000 0.922 210 G HN 0.535 nan 8.290 nan 0.000 0.503 211 I N 0.638 121.136 120.570 -0.120 0.000 2.382 211 I HA 0.288 4.452 4.170 -0.009 0.000 0.285 211 I C -2.098 173.932 176.117 -0.144 0.000 1.007 211 I CA -2.498 58.710 61.300 -0.154 0.000 1.142 211 I CB 2.075 39.947 38.000 -0.212 0.000 1.289 211 I HN -0.118 nan 8.210 nan 0.000 0.453 212 P HA 0.138 nan 4.420 nan 0.000 0.268 212 P C 0.741 177.960 177.300 -0.135 0.000 1.205 212 P CA -0.190 62.843 63.100 -0.111 0.000 0.771 212 P CB 0.786 32.426 31.700 -0.101 0.000 0.858 213 L N 1.609 122.765 121.223 -0.112 0.000 2.275 213 L HA -0.156 4.179 4.340 -0.009 0.000 0.215 213 L C 2.213 179.012 176.870 -0.117 0.000 1.119 213 L CA 1.549 56.312 54.840 -0.128 0.000 0.790 213 L CB -0.741 41.282 42.059 -0.060 0.000 0.919 213 L HN 0.452 nan 8.230 nan 0.000 0.443 214 S N -0.336 115.312 115.700 -0.087 0.000 2.447 214 S HA -0.161 4.303 4.470 -0.009 0.000 0.233 214 S C 1.859 176.407 174.600 -0.086 0.000 1.006 214 S CA 0.876 59.037 58.200 -0.066 0.000 0.957 214 S CB -0.324 62.837 63.200 -0.065 0.000 0.773 214 S HN 0.425 nan 8.310 nan 0.000 0.507 215 M N 0.922 120.447 119.600 -0.125 0.000 2.492 215 M HA 0.241 4.715 4.480 -0.009 0.000 0.262 215 M C 0.037 176.343 176.300 0.010 0.000 1.090 215 M CA 0.530 55.754 55.300 -0.127 0.000 1.110 215 M CB -0.439 32.076 32.600 -0.142 0.000 1.407 215 M HN 0.246 nan 8.290 nan 0.000 0.470 216 L N 2.478 123.640 121.223 -0.101 0.000 2.331 216 L HA 0.297 4.632 4.340 -0.009 0.000 0.278 216 L C -2.072 174.781 176.870 -0.029 0.000 1.106 216 L CA -2.086 52.601 54.840 -0.255 0.000 0.824 216 L CB -0.017 41.417 42.059 -1.043 0.000 1.142 216 L HN -0.140 nan 8.230 nan 0.000 0.443 217 P HA 0.108 nan 4.420 nan 0.000 0.276 217 P C -1.143 176.263 177.300 0.178 0.000 1.252 217 P CA -0.597 62.197 63.100 -0.509 0.000 0.802 217 P CB 0.630 31.838 31.700 -0.819 0.000 1.035 218 D N 0.908 121.359 120.400 0.085 0.000 2.371 218 D HA 0.172 4.807 4.640 -0.009 0.000 0.256 218 D C 0.429 176.766 176.300 0.061 0.000 1.193 218 D CA 0.261 54.344 54.000 0.138 0.000 0.881 218 D CB 0.027 40.886 40.800 0.098 0.000 1.143 218 D HN 0.234 nan 8.370 nan 0.000 0.473 219 I N 3.474 124.025 120.570 -0.031 0.000 2.471 219 I HA 0.107 4.271 4.170 -0.009 0.000 0.286 219 I C 1.256 177.326 176.117 -0.078 0.000 1.079 219 I CA 0.206 61.410 61.300 -0.160 0.000 1.398 219 I CB 0.429 38.165 38.000 -0.441 0.000 1.403 219 I HN 0.062 nan 8.210 nan 0.000 0.530 220 R N 3.423 123.908 120.500 -0.026 0.000 3.018 220 R HA 0.504 4.839 4.340 -0.009 0.000 0.243 220 R C -0.197 176.137 176.300 0.056 0.000 1.315 220 R CA -0.797 55.335 56.100 0.053 0.000 1.039 220 R CB 1.701 32.117 30.300 0.194 0.000 1.315 220 R HN 0.720 nan 8.270 nan 0.000 0.492 221 S N -0.493 115.256 115.700 0.082 0.000 2.626 221 S HA 0.055 4.519 4.470 -0.009 0.000 0.257 221 S C 0.655 175.333 174.600 0.130 0.000 1.288 221 S CA -0.467 57.763 58.200 0.049 0.000 0.980 221 S CB 1.017 64.222 63.200 0.008 0.000 0.975 221 S HN 0.517 nan 8.310 nan 0.000 0.577 222 S N 0.060 115.794 115.700 0.057 0.000 2.593 222 S HA 0.275 4.739 4.470 -0.009 0.000 0.217 222 S C 0.422 175.038 174.600 0.026 0.000 0.966 222 S CA 0.029 58.262 58.200 0.056 0.000 0.914 222 S CB -0.128 63.036 63.200 -0.061 0.000 0.776 222 S HN 0.694 nan 8.310 nan 0.000 0.523 223 S N 1.800 117.481 115.700 -0.032 0.000 2.609 223 S HA 0.409 4.874 4.470 -0.009 0.000 0.250 223 S C -1.232 173.262 174.600 -0.176 0.000 1.112 223 S CA -0.672 57.463 58.200 -0.109 0.000 1.102 223 S CB 0.265 63.411 63.200 -0.090 0.000 1.124 223 S HN 0.544 nan 8.310 nan 0.000 0.460 224 E N 1.011 120.992 120.200 -0.364 0.000 2.381 224 E HA 0.205 4.549 4.350 -0.009 0.000 0.281 224 E C -1.687 174.535 176.600 -0.630 0.000 1.151 224 E CA -1.142 55.034 56.400 -0.373 0.000 0.904 224 E CB 0.267 29.796 29.700 -0.285 0.000 1.234 224 E HN 0.189 nan 8.360 nan 0.000 0.427 225 V N 3.213 122.892 119.914 -0.392 0.000 2.381 225 V HA 0.010 4.124 4.120 -0.009 0.000 0.257 225 V C 0.091 175.980 176.094 -0.342 0.000 1.057 225 V CA 0.151 62.226 62.300 -0.375 0.000 1.013 225 V CB -1.142 30.543 31.823 -0.230 0.000 1.069 225 V HN 0.610 nan 8.190 nan 0.000 0.484 226 Y N 3.604 123.856 120.300 -0.080 0.000 2.395 226 Y HA 0.380 4.924 4.550 -0.010 0.000 0.293 226 Y C 1.568 177.435 175.900 -0.055 0.000 1.123 226 Y CA 0.773 58.846 58.100 -0.045 0.000 1.227 226 Y CB -0.066 38.379 38.460 -0.025 0.000 1.012 226 Y HN 0.723 nan 8.280 nan 0.000 0.552 227 G N -2.131 106.658 108.800 -0.018 0.000 2.341 227 G HA2 0.413 4.368 3.960 -0.009 0.000 0.299 227 G HA3 0.413 4.368 3.960 -0.009 0.000 0.299 227 G C -2.115 172.584 174.900 -0.335 0.000 1.274 227 G CA -0.974 44.094 45.100 -0.053 0.000 0.853 227 G HN 0.092 nan 8.290 nan 0.000 0.493 228 H N -1.288 117.792 119.070 0.016 0.000 2.768 228 H HA 0.585 5.135 4.556 -0.009 0.000 0.371 228 H C 0.693 176.013 175.328 -0.014 0.000 1.151 228 H CA 0.178 56.227 56.048 0.002 0.000 1.165 228 H CB 1.810 31.567 29.762 -0.010 0.000 1.722 228 H HN 0.863 nan 8.280 nan 0.000 0.543 229 G N 1.954 110.809 108.800 0.092 0.000 2.225 229 G HA2 0.010 3.965 3.960 -0.009 0.000 0.245 229 G HA3 0.010 3.965 3.960 -0.009 0.000 0.245 229 G C 0.120 175.028 174.900 0.014 0.000 1.249 229 G CA -0.526 44.597 45.100 0.039 0.000 0.919 229 G HN 0.769 nan 8.290 nan 0.000 0.486 230 R N 3.196 123.690 120.500 -0.010 0.000 2.619 230 R HA -0.012 4.323 4.340 -0.009 0.000 0.268 230 R C -1.744 174.531 176.300 -0.041 0.000 0.990 230 R CA -0.561 55.517 56.100 -0.035 0.000 1.092 230 R CB 0.203 30.474 30.300 -0.049 0.000 0.935 230 R HN 0.276 nan 8.270 nan 0.000 0.415 231 P HA -0.131 nan 4.420 nan 0.000 0.217 231 P C 0.389 177.653 177.300 -0.060 0.000 1.150 231 P CA 1.403 64.466 63.100 -0.060 0.000 0.832 231 P CB 0.116 31.785 31.700 -0.051 0.000 0.787 232 R N -0.291 120.184 120.500 -0.041 0.000 2.568 232 R HA 0.354 4.689 4.340 -0.009 0.000 0.288 232 R C 1.140 177.426 176.300 -0.023 0.000 1.077 232 R CA -0.191 55.890 56.100 -0.031 0.000 1.102 232 R CB -0.045 30.243 30.300 -0.020 0.000 1.278 232 R HN 0.182 nan 8.270 nan 0.000 0.560 233 G N -0.839 107.944 108.800 -0.028 0.000 2.671 233 G HA2 0.214 4.168 3.960 -0.009 0.000 0.275 233 G HA3 0.214 4.168 3.960 -0.009 0.000 0.275 233 G C 0.218 175.099 174.900 -0.031 0.000 1.368 233 G CA -0.592 44.500 45.100 -0.012 0.000 1.044 233 G HN 0.023 nan 8.290 nan 0.000 0.543 234 L N -0.412 120.798 121.223 -0.021 0.000 2.418 234 L HA 0.137 4.472 4.340 -0.009 0.000 0.218 234 L C 1.728 178.609 176.870 0.018 0.000 1.125 234 L CA 0.828 55.667 54.840 -0.001 0.000 0.835 234 L CB -0.021 42.031 42.059 -0.011 0.000 0.953 234 L HN 0.355 nan 8.230 nan 0.000 0.454 235 V N -3.455 116.452 119.914 -0.012 0.000 2.699 235 V HA 0.445 4.559 4.120 -0.009 0.000 0.311 235 V C -2.555 173.483 176.094 -0.093 0.000 1.160 235 V CA -1.922 60.376 62.300 -0.004 0.000 1.313 235 V CB -0.086 31.762 31.823 0.042 0.000 1.553 235 V HN -0.015 nan 8.190 nan 0.000 0.630 236 P HA 0.267 nan 4.420 nan 0.000 0.262 236 P C 1.336 178.523 177.300 -0.188 0.000 1.199 236 P CA 2.033 64.981 63.100 -0.253 0.000 0.763 236 P CB 0.798 32.259 31.700 -0.398 0.000 0.790 237 G N 1.966 110.732 108.800 -0.057 0.000 2.267 237 G HA2 -0.264 3.690 3.960 -0.009 0.000 0.257 237 G HA3 -0.264 3.690 3.960 -0.009 0.000 0.257 237 G C 0.167 175.154 174.900 0.145 0.000 0.998 237 G CA 0.065 45.171 45.100 0.011 0.000 0.620 237 G HN 0.537 nan 8.290 nan 0.000 0.529 238 V N 3.244 123.218 119.914 0.100 0.000 2.585 238 V HA 0.329 4.444 4.120 -0.009 0.000 0.296 238 V C -1.403 174.747 176.094 0.093 0.000 1.035 238 V CA -0.755 61.612 62.300 0.111 0.000 1.084 238 V CB 1.016 32.884 31.823 0.075 0.000 0.953 238 V HN 0.173 nan 8.190 nan 0.000 0.483 239 P HA 0.208 nan 4.420 nan 0.000 0.267 239 P C -0.499 176.734 177.300 -0.111 0.000 1.205 239 P CA 0.186 63.182 63.100 -0.174 0.000 0.765 239 P CB 0.320 31.954 31.700 -0.110 0.000 0.828 240 I N 2.593 123.080 120.570 -0.137 0.000 2.337 240 I HA 0.413 4.578 4.170 -0.009 0.000 0.285 240 I C 0.713 176.829 176.117 -0.002 0.000 1.041 240 I CA -0.151 61.149 61.300 0.000 0.000 1.199 240 I CB 1.015 39.050 38.000 0.059 0.000 1.370 240 I HN 0.316 nan 8.210 nan 0.000 0.470 241 A N 5.041 127.838 122.820 -0.038 0.000 2.616 241 A HA 0.745 5.059 4.320 -0.009 0.000 0.294 241 A C 0.388 177.885 177.584 -0.144 0.000 1.091 241 A CA -0.275 51.624 52.037 -0.230 0.000 0.971 241 A CB 0.259 19.146 19.000 -0.189 0.000 1.222 241 A HN 0.709 nan 8.150 nan 0.000 0.521 242 G N -0.128 108.764 108.800 0.155 0.000 2.768 242 G HA2 0.558 4.512 3.960 -0.009 0.000 0.297 242 G HA3 0.558 4.512 3.960 -0.009 0.000 0.297 242 G C -1.469 173.599 174.900 0.280 0.000 1.430 242 G CA -0.340 44.874 45.100 0.190 0.000 1.030 242 G HN 0.192 nan 8.290 nan 0.000 0.553 243 I N 1.630 122.331 120.570 0.220 0.000 2.610 243 I HA 0.485 4.649 4.170 -0.009 0.000 0.289 243 I C -1.023 175.106 176.117 0.019 0.000 1.163 243 I CA -0.625 60.721 61.300 0.077 0.000 1.044 243 I CB 2.436 40.406 38.000 -0.050 0.000 1.251 243 I HN 0.256 nan 8.210 nan 0.000 0.424 244 L N 4.577 125.803 121.223 0.004 0.000 2.455 244 L HA 0.569 4.904 4.340 -0.009 0.000 0.264 244 L C 0.419 177.297 176.870 0.013 0.000 0.968 244 L CA -0.703 54.133 54.840 -0.007 0.000 0.827 244 L CB 2.213 44.253 42.059 -0.033 0.000 1.317 244 L HN 0.670 nan 8.230 nan 0.000 0.407 245 G N 0.676 109.485 108.800 0.015 0.000 2.391 245 G HA2 0.006 3.960 3.960 -0.009 0.000 0.234 245 G HA3 0.006 3.960 3.960 -0.009 0.000 0.234 245 G C 0.825 175.725 174.900 -0.001 0.000 1.284 245 G CA 0.288 45.395 45.100 0.011 0.000 0.873 245 G HN 0.922 nan 8.290 nan 0.000 0.549 246 D N 1.235 121.622 120.400 -0.022 0.000 2.154 246 D HA -0.253 4.382 4.640 -0.009 0.000 0.190 246 D C 1.790 178.060 176.300 -0.049 0.000 1.003 246 D CA 1.757 55.737 54.000 -0.033 0.000 0.849 246 D CB -0.243 40.522 40.800 -0.059 0.000 0.942 246 D HN 0.402 nan 8.370 nan 0.000 0.446 247 Q N -0.116 119.615 119.800 -0.115 0.000 2.079 247 Q HA -0.091 4.244 4.340 -0.009 0.000 0.200 247 Q C 2.388 178.397 176.000 0.014 0.000 0.974 247 Q CA 1.305 57.048 55.803 -0.099 0.000 0.840 247 Q CB -0.328 28.291 28.738 -0.197 0.000 0.898 247 Q HN 0.498 nan 8.270 nan 0.000 0.430 248 Q N 0.296 120.119 119.800 0.038 0.000 2.124 248 Q HA -0.086 4.248 4.340 -0.009 0.000 0.202 248 Q C 1.939 178.039 176.000 0.166 0.000 0.977 248 Q CA 1.692 57.566 55.803 0.119 0.000 0.850 248 Q CB -0.372 28.430 28.738 0.106 0.000 0.901 248 Q HN 0.405 nan 8.270 nan 0.000 0.429 249 A N 0.506 123.391 122.820 0.109 0.000 1.898 249 A HA -0.062 4.252 4.320 -0.009 0.000 0.216 249 A C 2.258 179.942 177.584 0.166 0.000 1.181 249 A CA 1.553 53.671 52.037 0.135 0.000 0.620 249 A CB -0.959 18.087 19.000 0.076 0.000 0.819 249 A HN 0.384 nan 8.150 nan 0.000 0.442 250 A N -1.009 121.879 122.820 0.112 0.000 1.933 250 A HA -0.077 4.237 4.320 -0.009 0.000 0.218 250 A C 2.274 179.935 177.584 0.129 0.000 1.175 250 A CA 2.247 54.349 52.037 0.108 0.000 0.628 250 A CB -1.212 17.835 19.000 0.078 0.000 0.814 250 A HN 0.423 nan 8.150 nan 0.000 0.444 251 T N -1.136 113.503 114.554 0.141 0.000 2.746 251 T HA -0.108 4.236 4.350 -0.009 0.000 0.267 251 T C 1.576 176.354 174.700 0.130 0.000 1.039 251 T CA 1.525 63.705 62.100 0.133 0.000 1.142 251 T CB -0.345 68.627 68.868 0.175 0.000 0.866 251 T HN 0.455 nan 8.240 nan 0.000 0.444 252 F N 1.580 121.573 119.950 0.071 0.000 2.206 252 F HA 0.145 4.666 4.527 -0.010 0.000 0.298 252 F C 2.372 178.248 175.800 0.127 0.000 1.090 252 F CA 0.999 59.050 58.000 0.086 0.000 1.323 252 F CB -0.450 38.598 39.000 0.080 0.000 1.028 252 F HN 0.191 nan 8.300 nan 0.000 0.492 253 G N -1.029 107.931 108.800 0.267 0.000 2.534 253 G HA2 -0.142 3.812 3.960 -0.009 0.000 0.217 253 G HA3 -0.142 3.812 3.960 -0.009 0.000 0.217 253 G C 1.364 176.433 174.900 0.281 0.000 1.128 253 G CA 0.202 45.443 45.100 0.235 0.000 0.784 253 G HN 0.304 nan 8.290 nan 0.000 0.542 254 Q N -0.437 119.423 119.800 0.101 0.000 2.403 254 Q HA 0.315 4.649 4.340 -0.009 0.000 0.203 254 Q C 1.476 177.129 176.000 -0.578 0.000 0.932 254 Q CA 0.525 56.371 55.803 0.071 0.000 0.945 254 Q CB 0.351 29.098 28.738 0.016 0.000 1.045 254 Q HN 0.530 nan 8.270 nan 0.000 0.511 255 A N 0.165 122.454 122.820 -0.886 0.000 2.914 255 A HA -0.181 4.133 4.320 -0.009 0.000 0.280 255 A C 0.335 176.981 177.584 -1.562 0.000 1.447 255 A CA 0.443 51.357 52.037 -1.871 0.000 0.759 255 A CB -2.474 15.413 19.000 -1.855 0.000 1.034 255 A HN 0.431 nan 8.150 nan 0.000 0.529 256 C N 0.616 119.374 119.300 -0.904 0.000 2.615 256 C HA 0.424 4.878 4.460 -0.009 0.000 0.503 256 C C 1.516 176.392 174.990 -0.191 0.000 1.039 256 C CA 0.357 59.112 59.018 -0.437 0.000 1.226 256 C CB -2.337 25.305 27.740 -0.163 0.000 1.447 256 C HN 0.597 nan 8.230 nan 0.000 0.572 257 F N 0.060 119.885 119.950 -0.208 0.000 2.698 257 F HA 0.110 4.630 4.527 -0.010 0.000 0.295 257 F C 1.436 177.238 175.800 0.002 0.000 1.124 257 F CA 0.016 57.959 58.000 -0.095 0.000 1.426 257 F CB 0.343 39.197 39.000 -0.243 0.000 1.120 257 F HN 0.436 nan 8.300 nan 0.000 0.583 258 E N 0.229 120.486 120.200 0.095 0.000 2.212 258 E HA 0.310 4.655 4.350 -0.009 0.000 0.270 258 E C -0.511 176.116 176.600 0.045 0.000 0.956 258 E CA -0.813 55.624 56.400 0.062 0.000 0.825 258 E CB 2.608 32.313 29.700 0.008 0.000 1.167 258 E HN -0.245 nan 8.360 nan 0.000 0.400 259 V N 2.270 122.208 119.914 0.040 0.000 2.617 259 V HA 0.151 4.265 4.120 -0.009 0.000 0.304 259 V C 1.357 177.458 176.094 0.013 0.000 1.040 259 V CA 1.868 64.186 62.300 0.030 0.000 1.149 259 V CB 0.300 32.138 31.823 0.025 0.000 0.914 259 V HN 1.084 nan 8.190 nan 0.000 0.487 260 G N 3.432 112.239 108.800 0.012 0.000 2.258 260 G HA2 -0.212 3.743 3.960 -0.009 0.000 0.233 260 G HA3 -0.212 3.743 3.960 -0.009 0.000 0.233 260 G C 0.204 175.099 174.900 -0.007 0.000 1.006 260 G CA 0.069 45.169 45.100 0.001 0.000 0.620 260 G HN 0.656 nan 8.290 nan 0.000 0.511 261 Q N 0.892 120.683 119.800 -0.015 0.000 2.332 261 Q HA 0.603 4.937 4.340 -0.009 0.000 0.263 261 Q C 0.219 176.212 176.000 -0.013 0.000 0.979 261 Q CA 0.565 56.345 55.803 -0.038 0.000 0.885 261 Q CB 1.459 30.142 28.738 -0.092 0.000 1.218 261 Q HN 0.925 nan 8.270 nan 0.000 0.405 262 A N 2.576 125.389 122.820 -0.011 0.000 2.515 262 A HA 0.648 4.962 4.320 -0.009 0.000 0.296 262 A C -1.387 176.208 177.584 0.019 0.000 1.094 262 A CA -0.749 51.296 52.037 0.014 0.000 0.718 262 A CB 1.878 20.892 19.000 0.022 0.000 1.307 262 A HN 0.581 nan 8.150 nan 0.000 0.408 263 K N 1.387 121.811 120.400 0.040 0.000 2.345 263 K HA 0.363 4.677 4.320 -0.009 0.000 0.255 263 K C -1.457 175.178 176.600 0.059 0.000 0.934 263 K CA -0.312 56.010 56.287 0.058 0.000 0.801 263 K CB 1.260 33.799 32.500 0.065 0.000 1.137 263 K HN 0.842 nan 8.250 nan 0.000 0.424 264 N N 2.499 121.237 118.700 0.064 0.000 2.443 264 N HA 0.217 4.952 4.740 -0.009 0.000 0.269 264 N C -1.450 174.056 175.510 -0.007 0.000 0.985 264 N CA -0.350 52.688 53.050 -0.021 0.000 0.921 264 N CB 1.479 39.922 38.487 -0.073 0.000 1.195 264 N HN 0.385 nan 8.380 nan 0.000 0.492 265 T N 3.200 117.735 114.554 -0.031 0.000 2.767 265 T HA 0.250 4.595 4.350 -0.009 0.000 0.284 265 T C -0.981 173.686 174.700 -0.056 0.000 0.973 265 T CA -0.064 62.075 62.100 0.066 0.000 0.996 265 T CB 0.207 69.150 68.868 0.126 0.000 0.927 265 T HN 0.290 nan 8.240 nan 0.000 0.456 266 Y N 2.348 122.686 120.300 0.063 0.000 2.454 266 Y HA 0.590 5.135 4.550 -0.008 0.000 0.345 266 Y C 0.923 176.854 175.900 0.052 0.000 0.970 266 Y CA -0.362 57.761 58.100 0.038 0.000 1.204 266 Y CB 0.968 39.427 38.460 -0.002 0.000 1.122 266 Y HN 0.859 nan 8.280 nan 0.000 0.514 267 G N 0.286 109.175 108.800 0.149 0.000 3.137 267 G HA2 0.191 4.145 3.960 -0.009 0.000 0.196 267 G HA3 0.191 4.145 3.960 -0.009 0.000 0.196 267 G C 0.792 175.755 174.900 0.105 0.000 1.135 267 G CA -0.044 45.137 45.100 0.135 0.000 0.803 267 G HN 0.390 nan 8.290 nan 0.000 0.619 268 T N -1.808 112.811 114.554 0.108 0.000 2.833 268 T HA 0.304 4.649 4.350 -0.009 0.000 0.269 268 T C 1.203 175.939 174.700 0.060 0.000 1.054 268 T CA 1.504 63.659 62.100 0.092 0.000 1.135 268 T CB -0.280 68.655 68.868 0.110 0.000 0.869 268 T HN 1.009 nan 8.240 nan 0.000 0.466 269 G N -0.318 108.506 108.800 0.040 0.000 3.042 269 G HA2 0.644 4.599 3.960 -0.009 0.000 0.278 269 G HA3 0.644 4.599 3.960 -0.009 0.000 0.278 269 G C -1.435 173.406 174.900 -0.098 0.000 1.371 269 G CA -1.063 44.003 45.100 -0.056 0.000 1.009 269 G HN 0.322 nan 8.290 nan 0.000 0.523 270 N N -1.089 117.464 118.700 -0.246 0.000 2.229 270 N HA 0.570 5.305 4.740 -0.009 0.000 0.298 270 N C -1.878 173.393 175.510 -0.398 0.000 1.114 270 N CA -0.391 52.514 53.050 -0.243 0.000 0.776 270 N CB 2.518 40.827 38.487 -0.297 0.000 1.501 270 N HN 0.223 nan 8.380 nan 0.000 0.474 271 F N 1.413 121.290 119.950 -0.122 0.000 2.540 271 F HA 0.533 5.053 4.527 -0.010 0.000 0.317 271 F C -0.332 175.420 175.800 -0.081 0.000 1.104 271 F CA -0.624 57.323 58.000 -0.089 0.000 0.913 271 F CB 1.748 40.698 39.000 -0.083 0.000 1.170 271 F HN 0.110 nan 8.300 nan 0.000 0.450 272 L N 4.621 125.920 121.223 0.126 0.000 2.406 272 L HA 0.655 4.990 4.340 -0.009 0.000 0.272 272 L C -1.792 175.137 176.870 0.098 0.000 0.980 272 L CA -0.731 54.152 54.840 0.071 0.000 0.831 272 L CB 1.436 43.510 42.059 0.025 0.000 1.253 272 L HN 0.495 nan 8.230 nan 0.000 0.406 273 L N 5.143 126.419 121.223 0.088 0.000 2.362 273 L HA 0.573 4.908 4.340 -0.009 0.000 0.275 273 L C -0.875 176.038 176.870 0.073 0.000 0.998 273 L CA -0.299 54.594 54.840 0.089 0.000 0.820 273 L CB 1.884 44.001 42.059 0.097 0.000 1.270 273 L HN 0.413 nan 8.230 nan 0.000 0.415 274 L N 3.518 124.782 121.223 0.069 0.000 2.333 274 L HA 0.545 4.879 4.340 -0.009 0.000 0.280 274 L C -0.271 176.637 176.870 0.063 0.000 1.004 274 L CA -0.162 54.711 54.840 0.055 0.000 0.820 274 L CB 1.363 43.447 42.059 0.042 0.000 1.247 274 L HN 0.569 nan 8.230 nan 0.000 0.416 275 N N 2.373 121.112 118.700 0.064 0.000 2.431 275 N HA 0.054 4.788 4.740 -0.009 0.000 0.265 275 N C 0.237 175.779 175.510 0.053 0.000 1.184 275 N CA 0.661 53.755 53.050 0.073 0.000 0.943 275 N CB 0.972 39.520 38.487 0.102 0.000 1.080 275 N HN 0.800 nan 8.380 nan 0.000 0.477 276 T N 0.852 115.439 114.554 0.055 0.000 3.214 276 T HA 0.381 4.726 4.350 -0.009 0.000 0.264 276 T C 0.999 175.731 174.700 0.053 0.000 1.012 276 T CA 0.131 62.260 62.100 0.048 0.000 0.901 276 T CB -0.361 68.534 68.868 0.045 0.000 1.070 276 T HN 0.646 nan 8.240 nan 0.000 0.561 277 G N 2.303 111.131 108.800 0.047 0.000 2.569 277 G HA2 -0.352 3.603 3.960 -0.009 0.000 0.259 277 G HA3 -0.352 3.603 3.960 -0.009 0.000 0.259 277 G C 0.933 175.880 174.900 0.078 0.000 1.263 277 G CA 0.700 45.825 45.100 0.042 0.000 0.928 277 G HN 1.054 nan 8.290 nan 0.000 0.572 278 T N -1.482 113.121 114.554 0.082 0.000 3.118 278 T HA 0.300 4.645 4.350 -0.009 0.000 0.260 278 T C 0.816 175.630 174.700 0.191 0.000 1.139 278 T CA 1.668 63.857 62.100 0.149 0.000 1.085 278 T CB 0.118 69.033 68.868 0.079 0.000 0.934 278 T HN 0.605 nan 8.240 nan 0.000 0.518 279 E N 1.809 122.060 120.200 0.085 0.000 2.229 279 E HA 0.304 4.648 4.350 -0.009 0.000 0.283 279 E C -0.234 176.281 176.600 -0.142 0.000 1.030 279 E CA -0.321 56.062 56.400 -0.029 0.000 0.836 279 E CB 0.882 30.566 29.700 -0.027 0.000 1.068 279 E HN 0.268 nan 8.360 nan 0.000 0.401 280 K N 3.238 123.385 120.400 -0.422 0.000 2.276 280 K HA 0.226 4.540 4.320 -0.009 0.000 0.285 280 K C -1.116 175.313 176.600 -0.286 0.000 1.062 280 K CA -0.428 55.468 56.287 -0.651 0.000 0.918 280 K CB 0.593 32.507 32.500 -0.976 0.000 1.055 280 K HN 0.266 nan 8.250 nan 0.000 0.477 281 V N 6.064 125.880 119.914 -0.164 0.000 2.370 281 V HA 0.275 4.390 4.120 -0.009 0.000 0.283 281 V C 0.035 176.092 176.094 -0.063 0.000 1.023 281 V CA -0.872 61.376 62.300 -0.087 0.000 0.857 281 V CB 1.371 33.172 31.823 -0.038 0.000 0.985 281 V HN 0.784 nan 8.190 nan 0.000 0.443 282 M N 3.341 122.906 119.600 -0.057 0.000 2.144 282 M HA 0.341 4.816 4.480 -0.009 0.000 0.356 282 M C 0.392 176.686 176.300 -0.011 0.000 1.217 282 M CA 0.178 55.459 55.300 -0.033 0.000 1.087 282 M CB 0.929 33.505 32.600 -0.039 0.000 1.609 282 M HN 0.646 nan 8.290 nan 0.000 0.467 283 S N 2.034 117.742 115.700 0.013 0.000 2.576 283 S HA 0.216 4.681 4.470 -0.009 0.000 0.276 283 S C 0.890 175.503 174.600 0.022 0.000 1.339 283 S CA -0.080 58.140 58.200 0.034 0.000 1.039 283 S CB 0.595 63.842 63.200 0.078 0.000 0.902 283 S HN 0.709 nan 8.310 nan 0.000 0.516 284 K N 2.201 122.613 120.400 0.019 0.000 2.374 284 K HA 0.285 4.600 4.320 -0.009 0.000 0.202 284 K C 0.451 177.043 176.600 -0.013 0.000 1.040 284 K CA -0.093 56.182 56.287 -0.020 0.000 1.085 284 K CB 0.246 32.721 32.500 -0.041 0.000 0.873 284 K HN 0.481 nan 8.250 nan 0.000 0.539 285 N N 0.091 118.866 118.700 0.126 0.000 2.204 285 N HA 0.046 4.780 4.740 -0.009 0.000 0.219 285 N C 0.449 176.272 175.510 0.521 0.000 1.151 285 N CA 0.588 53.874 53.050 0.394 0.000 0.867 285 N CB 1.648 40.333 38.487 0.330 0.000 1.043 285 N HN 0.292 nan 8.380 nan 0.000 0.516 286 G N 1.181 110.146 108.800 0.274 0.000 2.143 286 G HA2 -0.250 3.705 3.960 -0.009 0.000 0.249 286 G HA3 -0.250 3.705 3.960 -0.009 0.000 0.249 286 G C 0.126 175.190 174.900 0.274 0.000 0.981 286 G CA -0.037 45.228 45.100 0.275 0.000 0.665 286 G HN 0.219 nan 8.290 nan 0.000 0.528 287 L N 0.125 121.504 121.223 0.261 0.000 2.466 287 L HA 0.530 4.864 4.340 -0.009 0.000 0.257 287 L C 1.368 178.329 176.870 0.152 0.000 1.189 287 L CA -0.798 54.173 54.840 0.219 0.000 0.813 287 L CB 0.470 42.643 42.059 0.190 0.000 1.118 287 L HN 0.048 nan 8.230 nan 0.000 0.471 288 L N 0.463 121.770 121.223 0.139 0.000 2.375 288 L HA 0.333 4.668 4.340 -0.009 0.000 0.271 288 L C -0.030 176.888 176.870 0.079 0.000 1.107 288 L CA -0.345 54.557 54.840 0.103 0.000 0.806 288 L CB 1.038 43.166 42.059 0.114 0.000 1.146 288 L HN 0.562 nan 8.230 nan 0.000 0.447 289 T N 0.821 115.406 114.554 0.051 0.000 2.829 289 T HA 0.525 4.869 4.350 -0.009 0.000 0.282 289 T C -0.061 174.678 174.700 0.064 0.000 0.990 289 T CA -0.350 61.781 62.100 0.051 0.000 1.028 289 T CB 1.817 70.697 68.868 0.019 0.000 0.951 289 T HN 0.711 nan 8.240 nan 0.000 0.460 290 T N 1.113 115.730 114.554 0.106 0.000 2.739 290 T HA 0.500 4.844 4.350 -0.009 0.000 0.303 290 T C -1.327 173.446 174.700 0.121 0.000 1.389 290 T CA -0.496 61.661 62.100 0.096 0.000 1.001 290 T CB 1.183 70.088 68.868 0.062 0.000 1.436 290 T HN 0.309 nan 8.240 nan 0.000 0.500 291 V N 2.250 122.178 119.914 0.023 0.000 2.498 291 V HA 0.268 4.382 4.120 -0.009 0.000 0.279 291 V C 1.541 177.578 176.094 -0.095 0.000 1.048 291 V CA -0.411 61.811 62.300 -0.131 0.000 0.967 291 V CB 0.899 32.599 31.823 -0.206 0.000 0.988 291 V HN 1.142 nan 8.190 nan 0.000 0.473 292 C N 4.979 124.180 119.300 -0.166 0.000 2.486 292 C HA 0.230 4.684 4.460 -0.009 0.000 0.279 292 C C 0.472 175.531 174.990 0.116 0.000 1.302 292 C CA 0.841 59.842 59.018 -0.029 0.000 1.720 292 C CB -0.859 26.827 27.740 -0.090 0.000 2.030 292 C HN 0.926 nan 8.230 nan 0.000 0.490 293 Y N -1.834 118.441 120.300 -0.041 0.000 2.889 293 Y HA 0.489 5.034 4.550 -0.007 0.000 0.379 293 Y C -0.971 174.860 175.900 -0.116 0.000 1.179 293 Y CA -1.504 56.548 58.100 -0.080 0.000 1.178 293 Y CB 0.204 38.636 38.460 -0.047 0.000 1.460 293 Y HN 0.002 nan 8.280 nan 0.000 0.472 294 K N 2.280 122.739 120.400 0.098 0.000 2.615 294 K HA 0.547 4.862 4.320 -0.009 0.000 0.249 294 K C -1.982 174.647 176.600 0.048 0.000 0.977 294 K CA -0.627 55.678 56.287 0.030 0.000 0.833 294 K CB 1.186 33.643 32.500 -0.072 0.000 1.208 294 K HN 0.715 nan 8.250 nan 0.000 0.443 295 I N 4.923 125.542 120.570 0.081 0.000 2.282 295 I HA 0.229 4.394 4.170 -0.009 0.000 0.290 295 I C 1.264 177.380 176.117 -0.002 0.000 1.090 295 I CA 0.481 61.792 61.300 0.018 0.000 1.231 295 I CB -0.443 37.576 38.000 0.032 0.000 1.434 295 I HN 1.049 nan 8.210 nan 0.000 0.487 296 G N 7.136 115.922 108.800 -0.022 0.000 2.622 296 G HA2 -0.330 3.625 3.960 -0.009 0.000 0.307 296 G HA3 -0.330 3.625 3.960 -0.009 0.000 0.307 296 G C 0.704 175.593 174.900 -0.017 0.000 1.226 296 G CA 0.505 45.589 45.100 -0.027 0.000 0.997 296 G HN 0.481 nan 8.290 nan 0.000 0.551 297 D N 1.959 122.351 120.400 -0.014 0.000 2.347 297 D HA 0.388 5.023 4.640 -0.009 0.000 0.213 297 D C 1.681 177.975 176.300 -0.009 0.000 0.985 297 D CA 1.053 55.046 54.000 -0.012 0.000 0.879 297 D CB -0.362 40.432 40.800 -0.009 0.000 0.919 297 D HN 0.822 nan 8.370 nan 0.000 0.526 298 A N 1.694 124.511 122.820 -0.005 0.000 2.425 298 A HA 0.326 4.640 4.320 -0.009 0.000 0.242 298 A C -2.153 175.425 177.584 -0.011 0.000 1.077 298 A CA -0.856 51.180 52.037 -0.001 0.000 0.781 298 A CB -0.176 18.831 19.000 0.012 0.000 1.020 298 A HN -0.071 nan 8.150 nan 0.000 0.494 299 P HA 0.262 nan 4.420 nan 0.000 0.266 299 P C -0.103 177.150 177.300 -0.079 0.000 1.195 299 P CA 0.338 63.421 63.100 -0.030 0.000 0.768 299 P CB 0.412 32.108 31.700 -0.007 0.000 0.838 300 A N 2.905 125.634 122.820 -0.152 0.000 2.520 300 A HA 0.241 4.555 4.320 -0.009 0.000 0.235 300 A C -0.019 177.314 177.584 -0.418 0.000 1.065 300 A CA 0.091 51.929 52.037 -0.331 0.000 0.764 300 A CB -0.187 18.505 19.000 -0.515 0.000 1.002 300 A HN 0.389 nan 8.150 nan 0.000 0.502 301 V N 2.984 122.544 119.914 -0.589 0.000 2.459 301 V HA 0.371 4.486 4.120 -0.009 0.000 0.295 301 V C -0.630 175.114 176.094 -0.584 0.000 1.029 301 V CA -0.258 61.699 62.300 -0.571 0.000 0.874 301 V CB 0.937 32.211 31.823 -0.915 0.000 0.985 301 V HN 0.794 nan 8.190 nan 0.000 0.438 302 Y N 2.292 122.473 120.300 -0.199 0.000 2.458 302 Y HA 0.795 5.344 4.550 -0.003 0.000 0.322 302 Y C 0.533 176.384 175.900 -0.081 0.000 1.259 302 Y CA -0.259 57.768 58.100 -0.121 0.000 1.302 302 Y CB 1.603 40.017 38.460 -0.077 0.000 1.314 302 Y HN 0.728 nan 8.280 nan 0.000 0.509 303 A N 0.930 123.845 122.820 0.157 0.000 2.587 303 A HA 0.725 5.039 4.320 -0.009 0.000 0.293 303 A C -1.897 175.744 177.584 0.096 0.000 1.087 303 A CA -0.788 51.309 52.037 0.100 0.000 0.692 303 A CB 1.137 20.186 19.000 0.082 0.000 1.291 303 A HN 0.685 nan 8.150 nan 0.000 0.407 304 L N 0.971 122.241 121.223 0.078 0.000 2.307 304 L HA 0.590 4.925 4.340 -0.009 0.000 0.282 304 L C 0.162 177.085 176.870 0.090 0.000 1.051 304 L CA -0.224 54.661 54.840 0.076 0.000 0.804 304 L CB 1.638 43.734 42.059 0.061 0.000 1.197 304 L HN 0.881 nan 8.230 nan 0.000 0.431 305 E N 1.724 121.986 120.200 0.104 0.000 2.224 305 E HA 0.615 4.960 4.350 -0.009 0.000 0.265 305 E C -0.918 175.765 176.600 0.138 0.000 0.878 305 E CA -0.587 55.887 56.400 0.124 0.000 0.759 305 E CB 1.982 31.762 29.700 0.134 0.000 1.164 305 E HN 0.672 nan 8.360 nan 0.000 0.414 306 G N 1.478 110.358 108.800 0.134 0.000 2.481 306 G HA2 0.553 4.507 3.960 -0.009 0.000 0.315 306 G HA3 0.553 4.507 3.960 -0.009 0.000 0.315 306 G C -1.072 173.850 174.900 0.037 0.000 1.231 306 G CA -0.592 44.582 45.100 0.124 0.000 0.968 306 G HN 0.491 nan 8.290 nan 0.000 0.482 307 S N -0.352 115.309 115.700 -0.065 0.000 2.570 307 S HA 0.775 5.239 4.470 -0.009 0.000 0.286 307 S C -0.924 173.526 174.600 -0.250 0.000 1.099 307 S CA -0.775 57.231 58.200 -0.323 0.000 0.913 307 S CB 1.840 64.695 63.200 -0.575 0.000 1.085 307 S HN 0.536 nan 8.310 nan 0.000 0.480 308 I N 2.335 122.720 120.570 -0.308 0.000 2.418 308 I HA 0.472 4.636 4.170 -0.009 0.000 0.287 308 I C 1.073 177.078 176.117 -0.186 0.000 1.008 308 I CA -1.011 60.190 61.300 -0.165 0.000 1.104 308 I CB 1.866 39.809 38.000 -0.094 0.000 1.264 308 I HN 0.929 nan 8.210 nan 0.000 0.438 309 A N 5.767 128.514 122.820 -0.123 0.000 1.898 309 A HA 0.056 4.371 4.320 -0.009 0.000 0.216 309 A C 0.885 178.458 177.584 -0.019 0.000 1.181 309 A CA 1.202 53.160 52.037 -0.132 0.000 0.620 309 A CB 0.087 18.931 19.000 -0.259 0.000 0.819 309 A HN 0.438 nan 8.150 nan 0.000 0.442 310 V N 0.645 120.594 119.914 0.058 0.000 2.357 310 V HA 0.394 4.508 4.120 -0.009 0.000 0.281 310 V C 0.537 176.656 176.094 0.042 0.000 1.015 310 V CA 0.180 62.519 62.300 0.065 0.000 0.827 310 V CB 0.888 32.770 31.823 0.098 0.000 1.018 310 V HN 0.684 nan 8.190 nan 0.000 0.432 311 T N 1.202 115.772 114.554 0.026 0.000 3.364 311 T HA 0.202 4.547 4.350 -0.009 0.000 0.179 311 T C 1.875 176.595 174.700 0.034 0.000 0.939 311 T CA 0.737 62.855 62.100 0.029 0.000 1.094 311 T CB -0.291 68.590 68.868 0.021 0.000 1.532 311 T HN 0.524 nan 8.240 nan 0.000 0.346 312 G N 1.681 110.514 108.800 0.054 0.000 2.470 312 G HA2 -0.129 3.826 3.960 -0.009 0.000 0.220 312 G HA3 -0.129 3.826 3.960 -0.009 0.000 0.220 312 G C 1.807 176.741 174.900 0.057 0.000 1.121 312 G CA 1.436 46.568 45.100 0.054 0.000 0.766 312 G HN 0.785 nan 8.290 nan 0.000 0.553 313 S N -0.031 115.707 115.700 0.064 0.000 2.515 313 S HA 0.037 4.501 4.470 -0.009 0.000 0.231 313 S C 2.148 176.810 174.600 0.103 0.000 0.987 313 S CA 0.871 59.124 58.200 0.089 0.000 0.936 313 S CB -0.097 63.159 63.200 0.093 0.000 0.766 313 S HN 0.178 nan 8.310 nan 0.000 0.528 314 L N 2.076 123.323 121.223 0.041 0.000 1.976 314 L HA 0.031 4.365 4.340 -0.009 0.000 0.209 314 L C 2.484 179.415 176.870 0.103 0.000 1.071 314 L CA 1.714 56.553 54.840 -0.002 0.000 0.746 314 L CB -1.110 40.855 42.059 -0.157 0.000 0.890 314 L HN 0.225 nan 8.230 nan 0.000 0.432 315 V N -0.438 119.515 119.914 0.065 0.000 2.392 315 V HA -0.306 3.809 4.120 -0.009 0.000 0.249 315 V C 2.656 178.858 176.094 0.179 0.000 1.059 315 V CA 1.813 64.191 62.300 0.130 0.000 1.051 315 V CB -0.619 31.231 31.823 0.046 0.000 0.658 315 V HN 0.586 nan 8.190 nan 0.000 0.455 316 Q N -1.050 118.840 119.800 0.150 0.000 2.124 316 Q HA -0.244 4.090 4.340 -0.009 0.000 0.202 316 Q C 1.816 177.927 176.000 0.184 0.000 0.977 316 Q CA 2.149 58.039 55.803 0.146 0.000 0.850 316 Q CB -0.472 28.341 28.738 0.124 0.000 0.901 316 Q HN 0.775 nan 8.270 nan 0.000 0.429 317 W N -0.219 121.099 121.300 0.030 0.000 2.381 317 W HA -0.063 4.592 4.660 -0.007 0.000 0.301 317 W C 1.238 177.772 176.519 0.026 0.000 1.205 317 W CA 1.131 58.492 57.345 0.026 0.000 1.285 317 W CB -0.165 29.305 29.460 0.017 0.000 1.133 317 W HN 0.156 nan 8.180 nan 0.000 0.521 318 L N 0.432 121.738 121.223 0.137 0.000 2.127 318 L HA -0.196 4.138 4.340 -0.009 0.000 0.211 318 L C 2.703 179.458 176.870 -0.192 0.000 1.089 318 L CA 1.617 56.398 54.840 -0.098 0.000 0.757 318 L CB -0.781 41.358 42.059 0.134 0.000 0.899 318 L HN 0.016 nan 8.230 nan 0.000 0.434 319 R N -0.123 120.355 120.500 -0.037 0.000 2.052 319 R HA -0.094 4.240 4.340 -0.009 0.000 0.224 319 R C 1.865 178.109 176.300 -0.092 0.000 1.149 319 R CA 1.390 57.476 56.100 -0.024 0.000 0.962 319 R CB 0.070 30.423 30.300 0.088 0.000 0.856 319 R HN 0.254 nan 8.270 nan 0.000 0.433 320 D N -0.228 120.124 120.400 -0.080 0.000 2.234 320 D HA -0.066 4.569 4.640 -0.009 0.000 0.205 320 D C 1.027 177.226 176.300 -0.168 0.000 0.962 320 D CA 1.044 54.995 54.000 -0.081 0.000 0.855 320 D CB -0.081 40.708 40.800 -0.018 0.000 0.951 320 D HN 0.223 nan 8.370 nan 0.000 0.500 321 N N -0.443 118.049 118.700 -0.347 0.000 2.439 321 N HA 0.147 4.882 4.740 -0.009 0.000 0.176 321 N C 1.602 176.830 175.510 -0.470 0.000 1.029 321 N CA 0.253 53.026 53.050 -0.462 0.000 0.886 321 N CB 0.275 38.302 38.487 -0.767 0.000 1.057 321 N HN 0.068 nan 8.380 nan 0.000 0.437 322 L N -0.913 119.973 121.223 -0.562 0.000 2.554 322 L HA 0.331 4.665 4.340 -0.009 0.000 0.225 322 L C 0.747 177.457 176.870 -0.267 0.000 1.104 322 L CA 0.266 54.859 54.840 -0.412 0.000 0.866 322 L CB -0.109 41.670 42.059 -0.467 0.000 1.047 322 L HN 0.257 nan 8.230 nan 0.000 0.468 323 G N 0.882 109.542 108.800 -0.233 0.000 2.147 323 G HA2 -0.295 3.660 3.960 -0.009 0.000 0.244 323 G HA3 -0.295 3.660 3.960 -0.009 0.000 0.244 323 G C 0.203 174.995 174.900 -0.180 0.000 1.005 323 G CA 0.106 45.110 45.100 -0.160 0.000 0.713 323 G HN 0.231 nan 8.290 nan 0.000 0.515 324 M N -1.165 118.268 119.600 -0.278 0.000 2.291 324 M HA 0.586 5.060 4.480 -0.009 0.000 0.324 324 M C 1.356 177.487 176.300 -0.281 0.000 1.148 324 M CA -0.191 54.832 55.300 -0.462 0.000 1.104 324 M CB 0.299 32.356 32.600 -0.904 0.000 1.483 324 M HN 0.357 nan 8.290 nan 0.000 0.467 325 F N -1.518 118.430 119.950 -0.004 0.000 3.006 325 F HA -0.316 4.205 4.527 -0.010 0.000 0.289 325 F C 1.156 176.957 175.800 0.001 0.000 0.772 325 F CA 0.131 58.133 58.000 0.004 0.000 1.162 325 F CB -1.582 37.421 39.000 0.006 0.000 1.382 325 F HN 0.696 nan 8.300 nan 0.000 0.406 326 E N 0.941 121.207 120.200 0.110 0.000 2.209 326 E HA -0.243 4.102 4.350 -0.009 0.000 0.196 326 E C 1.622 178.267 176.600 0.075 0.000 0.993 326 E CA 1.644 58.085 56.400 0.068 0.000 0.819 326 E CB -0.175 29.537 29.700 0.019 0.000 0.745 326 E HN 0.675 nan 8.360 nan 0.000 0.477 327 D N 0.503 120.957 120.400 0.091 0.000 2.213 327 D HA -0.013 4.622 4.640 -0.009 0.000 0.205 327 D C 0.552 176.904 176.300 0.087 0.000 0.961 327 D CA 0.485 54.532 54.000 0.078 0.000 0.853 327 D CB -0.020 40.824 40.800 0.073 0.000 0.967 327 D HN 0.047 nan 8.370 nan 0.000 0.496 328 A N 0.965 123.854 122.820 0.116 0.000 2.273 328 A HA 0.525 4.840 4.320 -0.009 0.000 0.315 328 A C -1.801 175.818 177.584 0.059 0.000 1.256 328 A CA -1.276 50.811 52.037 0.084 0.000 0.851 328 A CB 1.576 20.616 19.000 0.068 0.000 1.172 328 A HN -0.149 nan 8.150 nan 0.000 0.508 329 P HA -0.105 nan 4.420 nan 0.000 0.213 329 P C 0.077 177.370 177.300 -0.011 0.000 1.170 329 P CA 1.104 64.225 63.100 0.035 0.000 0.898 329 P CB 0.159 31.888 31.700 0.048 0.000 0.787 330 D N -0.606 119.788 120.400 -0.010 0.000 2.359 330 D HA 0.055 4.690 4.640 -0.009 0.000 0.230 330 D C 1.091 177.257 176.300 -0.224 0.000 1.118 330 D CA -0.279 53.645 54.000 -0.126 0.000 0.844 330 D CB 1.112 41.821 40.800 -0.151 0.000 1.059 330 D HN -0.289 nan 8.370 nan 0.000 0.493 331 V N 4.221 123.945 119.914 -0.318 0.000 2.759 331 V HA -0.155 3.959 4.120 -0.009 0.000 0.256 331 V C 2.215 178.057 176.094 -0.421 0.000 1.080 331 V CA 1.512 63.541 62.300 -0.453 0.000 1.101 331 V CB -0.353 31.124 31.823 -0.577 0.000 0.698 331 V HN 0.661 nan 8.190 nan 0.000 0.477 332 E N -0.754 119.126 120.200 -0.533 0.000 2.160 332 E HA -0.278 4.066 4.350 -0.009 0.000 0.195 332 E C 1.956 178.263 176.600 -0.489 0.000 0.991 332 E CA 1.863 57.871 56.400 -0.654 0.000 0.810 332 E CB -0.189 28.892 29.700 -1.032 0.000 0.742 332 E HN 0.826 nan 8.360 nan 0.000 0.466 333 W N 0.261 121.492 121.300 -0.115 0.000 2.519 333 W HA 0.026 4.681 4.660 -0.008 0.000 0.266 333 W C 2.029 178.490 176.519 -0.097 0.000 1.253 333 W CA -0.326 56.965 57.345 -0.089 0.000 1.274 333 W CB 0.089 29.509 29.460 -0.067 0.000 1.114 333 W HN 0.103 nan 8.180 nan 0.000 0.596 334 L N -0.136 121.104 121.223 0.028 0.000 2.127 334 L HA -0.017 4.317 4.340 -0.009 0.000 0.203 334 L C 2.693 179.529 176.870 -0.056 0.000 1.080 334 L CA 1.009 55.833 54.840 -0.027 0.000 0.768 334 L CB -1.148 40.840 42.059 -0.118 0.000 0.924 334 L HN -0.063 nan 8.230 nan 0.000 0.444 335 A N 0.414 123.164 122.820 -0.117 0.000 2.019 335 A HA -0.106 4.208 4.320 -0.009 0.000 0.219 335 A C 2.253 179.797 177.584 -0.067 0.000 1.164 335 A CA 1.588 53.557 52.037 -0.114 0.000 0.644 335 A CB -1.001 17.898 19.000 -0.168 0.000 0.805 335 A HN 0.452 nan 8.150 nan 0.000 0.449 336 G N -0.743 108.056 108.800 -0.002 0.000 2.650 336 G HA2 -0.074 3.881 3.960 -0.009 0.000 0.214 336 G HA3 -0.074 3.881 3.960 -0.009 0.000 0.214 336 G C 1.386 176.316 174.900 0.049 0.000 1.136 336 G CA 0.605 45.743 45.100 0.064 0.000 0.789 336 G HN 0.572 nan 8.290 nan 0.000 0.536 337 K N -0.162 120.249 120.400 0.019 0.000 2.487 337 K HA 0.181 4.496 4.320 -0.009 0.000 0.192 337 K C 0.362 176.937 176.600 -0.041 0.000 1.027 337 K CA 0.047 56.333 56.287 -0.002 0.000 1.054 337 K CB 0.397 32.893 32.500 -0.006 0.000 0.824 337 K HN 0.361 nan 8.250 nan 0.000 0.510 338 V N -1.929 117.947 119.914 -0.063 0.000 3.074 338 V HA 0.172 4.286 4.120 -0.009 0.000 0.314 338 V C 0.638 176.729 176.094 -0.005 0.000 1.117 338 V CA -1.020 61.239 62.300 -0.069 0.000 1.014 338 V CB 1.854 33.533 31.823 -0.239 0.000 1.057 338 V HN 0.108 nan 8.190 nan 0.000 0.438 339 Q N -0.404 119.421 119.800 0.042 0.000 2.402 339 Q HA 0.263 4.597 4.340 -0.009 0.000 0.206 339 Q C -0.333 175.698 176.000 0.051 0.000 0.919 339 Q CA 0.479 56.312 55.803 0.049 0.000 0.923 339 Q CB 0.484 29.261 28.738 0.065 0.000 1.048 339 Q HN 0.819 nan 8.270 nan 0.000 0.515 340 D N 0.292 120.739 120.400 0.078 0.000 2.664 340 D HA 0.070 4.705 4.640 -0.009 0.000 0.292 340 D C -0.329 176.024 176.300 0.087 0.000 1.214 340 D CA -0.497 53.545 54.000 0.070 0.000 0.932 340 D CB 1.093 41.951 40.800 0.096 0.000 1.420 340 D HN 0.144 nan 8.370 nan 0.000 0.471 341 N N -0.332 118.364 118.700 -0.006 0.000 2.398 341 N HA 0.106 4.841 4.740 -0.009 0.000 0.188 341 N C 1.163 176.625 175.510 -0.080 0.000 1.122 341 N CA 0.800 53.818 53.050 -0.053 0.000 0.866 341 N CB 0.125 38.474 38.487 -0.230 0.000 0.970 341 N HN 0.616 nan 8.380 nan 0.000 0.462 342 G N -0.710 108.036 108.800 -0.091 0.000 2.179 342 G HA2 -0.106 3.848 3.960 -0.009 0.000 0.257 342 G HA3 -0.106 3.848 3.960 -0.009 0.000 0.257 342 G C 0.933 175.666 174.900 -0.279 0.000 1.010 342 G CA 0.618 45.505 45.100 -0.355 0.000 0.736 342 G HN 1.379 nan 8.290 nan 0.000 0.513 343 G N -2.036 106.657 108.800 -0.178 0.000 2.176 343 G HA2 0.183 4.138 3.960 -0.009 0.000 0.253 343 G HA3 0.183 4.138 3.960 -0.009 0.000 0.253 343 G C 0.779 175.604 174.900 -0.126 0.000 0.979 343 G CA 1.199 46.244 45.100 -0.092 0.000 0.641 343 G HN 2.312 nan 8.290 nan 0.000 0.530 344 A N -0.363 122.299 122.820 -0.263 0.000 2.327 344 A HA 0.797 5.111 4.320 -0.009 0.000 0.283 344 A C -0.552 176.799 177.584 -0.388 0.000 1.127 344 A CA -0.132 51.773 52.037 -0.219 0.000 0.810 344 A CB 0.577 19.462 19.000 -0.191 0.000 1.066 344 A HN 0.817 nan 8.150 nan 0.000 0.492 345 Y N -0.212 120.078 120.300 -0.017 0.000 2.457 345 Y HA 0.480 5.025 4.550 -0.009 0.000 0.343 345 Y C -0.759 175.183 175.900 0.071 0.000 0.994 345 Y CA -0.387 57.800 58.100 0.144 0.000 1.031 345 Y CB 2.114 40.676 38.460 0.170 0.000 1.246 345 Y HN 0.625 nan 8.280 nan 0.000 0.449 346 F N 2.415 122.619 119.950 0.424 0.000 2.404 346 F HA 0.487 5.008 4.527 -0.010 0.000 0.354 346 F C -0.195 175.835 175.800 0.383 0.000 1.122 346 F CA -0.890 57.300 58.000 0.317 0.000 1.080 346 F CB 1.134 40.300 39.000 0.277 0.000 1.131 346 F HN 0.140 nan 8.300 nan 0.000 0.471 347 V N 6.978 127.128 119.914 0.392 0.000 2.218 347 V HA 0.201 4.315 4.120 -0.009 0.000 0.261 347 V C -2.056 174.147 176.094 0.182 0.000 1.142 347 V CA -1.874 60.528 62.300 0.169 0.000 0.965 347 V CB -0.133 31.659 31.823 -0.051 0.000 1.190 347 V HN 0.489 nan 8.190 nan 0.000 0.478 348 P HA 0.118 nan 4.420 nan 0.000 0.268 348 P C 0.024 177.333 177.300 0.016 0.000 1.208 348 P CA 0.068 63.237 63.100 0.115 0.000 0.777 348 P CB 0.639 32.437 31.700 0.163 0.000 0.875 349 A N 2.817 125.575 122.820 -0.104 0.000 2.520 349 A HA 0.264 4.579 4.320 -0.009 0.000 0.245 349 A C 0.272 177.771 177.584 -0.143 0.000 1.072 349 A CA -0.005 51.845 52.037 -0.312 0.000 0.761 349 A CB -1.358 17.340 19.000 -0.503 0.000 1.004 349 A HN 0.642 nan 8.150 nan 0.000 0.499 350 F N 0.606 120.539 119.950 -0.028 0.000 2.884 350 F HA -0.309 4.211 4.527 -0.011 0.000 0.294 350 F C 1.894 177.667 175.800 -0.046 0.000 0.723 350 F CA 0.821 58.798 58.000 -0.037 0.000 1.294 350 F CB -2.186 36.793 39.000 -0.034 0.000 1.551 350 F HN 0.694 nan 8.300 nan 0.000 0.363 351 S N -0.261 115.494 115.700 0.092 0.000 2.461 351 S HA 0.123 4.588 4.470 -0.009 0.000 0.228 351 S C 1.663 176.247 174.600 -0.026 0.000 1.005 351 S CA 0.590 58.852 58.200 0.104 0.000 0.942 351 S CB -0.093 63.208 63.200 0.168 0.000 0.776 351 S HN 0.611 nan 8.310 nan 0.000 0.514 352 G N 1.936 110.683 108.800 -0.088 0.000 3.284 352 G HA2 0.398 4.353 3.960 -0.009 0.000 0.251 352 G HA3 0.398 4.353 3.960 -0.009 0.000 0.251 352 G C 0.609 175.375 174.900 -0.223 0.000 0.913 352 G CA -0.397 44.607 45.100 -0.161 0.000 1.947 352 G HN 0.269 nan 8.290 nan 0.000 0.635 353 L N 0.195 121.188 121.223 -0.385 0.000 1.994 353 L HA 0.130 4.465 4.340 -0.009 0.000 0.208 353 L C 1.804 178.068 176.870 -1.010 0.000 1.071 353 L CA 1.582 55.948 54.840 -0.790 0.000 0.745 353 L CB -0.808 40.414 42.059 -1.396 0.000 0.892 353 L HN 0.446 nan 8.230 nan 0.000 0.431 354 F N -1.928 117.708 119.950 -0.524 0.000 2.283 354 F HA 0.537 5.063 4.527 -0.001 0.000 0.190 354 F C 1.247 175.994 175.800 -1.756 0.000 1.255 354 F CA -0.474 56.622 58.000 -1.507 0.000 1.215 354 F CB -1.245 37.187 39.000 -0.947 0.000 1.703 354 F HN -0.248 nan 8.300 nan 0.000 0.386 355 A N 1.100 123.120 122.820 -1.334 0.000 2.406 355 A HA 0.298 4.613 4.320 -0.009 0.000 0.243 355 A C -1.832 175.429 177.584 -0.538 0.000 1.082 355 A CA -0.820 50.665 52.037 -0.920 0.000 0.786 355 A CB -0.699 18.008 19.000 -0.488 0.000 1.029 355 A HN 0.380 nan 8.150 nan 0.000 0.495 356 P HA 0.036 nan 4.420 nan 0.000 0.231 356 P C 0.410 177.679 177.300 -0.051 0.000 1.168 356 P CA 1.273 64.159 63.100 -0.357 0.000 0.779 356 P CB 0.006 31.377 31.700 -0.549 0.000 0.844 357 Y N -3.506 116.866 120.300 0.119 0.000 2.479 357 Y HA 0.125 4.670 4.550 -0.009 0.000 0.283 357 Y C 1.013 177.193 175.900 0.468 0.000 1.109 357 Y CA -0.480 57.773 58.100 0.256 0.000 1.239 357 Y CB -0.069 38.451 38.460 0.101 0.000 1.108 357 Y HN -0.199 nan 8.280 nan 0.000 0.548 358 W N 1.128 122.522 121.300 0.157 0.000 3.382 358 W HA -0.217 4.438 4.660 -0.008 0.000 0.323 358 W C -0.048 176.519 176.519 0.080 0.000 1.237 358 W CA 0.522 57.930 57.345 0.104 0.000 0.652 358 W CB -1.350 28.192 29.460 0.136 0.000 2.310 358 W HN 0.065 nan 8.180 nan 0.000 1.304 359 R N 1.277 121.918 120.500 0.236 0.000 2.402 359 R HA 0.276 4.611 4.340 -0.009 0.000 0.290 359 R C -2.125 174.240 176.300 0.107 0.000 1.321 359 R CA -1.405 54.794 56.100 0.165 0.000 1.283 359 R CB 0.894 31.282 30.300 0.145 0.000 1.111 359 R HN -0.290 nan 8.270 nan 0.000 0.578 360 P HA 0.028 nan 4.420 nan 0.000 0.265 360 P C -0.658 176.742 177.300 0.166 0.000 1.193 360 P CA 0.272 63.448 63.100 0.128 0.000 0.765 360 P CB 0.924 32.737 31.700 0.189 0.000 0.823 361 D N 1.121 121.546 120.400 0.041 0.000 2.419 361 D HA 0.380 5.014 4.640 -0.009 0.000 0.234 361 D C 0.325 176.281 176.300 -0.574 0.000 1.014 361 D CA -0.768 53.172 54.000 -0.100 0.000 0.919 361 D CB 2.360 43.104 40.800 -0.092 0.000 1.366 361 D HN 0.203 nan 8.370 nan 0.000 0.490 362 A N 2.569 125.035 122.820 -0.590 0.000 2.208 362 A HA 0.058 4.373 4.320 -0.009 0.000 0.209 362 A C 0.973 178.225 177.584 -0.553 0.000 1.161 362 A CA 0.443 51.916 52.037 -0.940 0.000 0.782 362 A CB 0.072 18.900 19.000 -0.287 0.000 0.816 362 A HN 0.408 nan 8.150 nan 0.000 0.477 363 R N -0.271 120.033 120.500 -0.326 0.000 2.265 363 R HA 0.490 4.825 4.340 -0.009 0.000 0.319 363 R C 0.437 176.653 176.300 -0.140 0.000 1.006 363 R CA 0.331 56.339 56.100 -0.153 0.000 0.880 363 R CB 1.368 31.667 30.300 -0.002 0.000 1.077 363 R HN 0.318 nan 8.270 nan 0.000 0.454 364 G N 0.617 109.345 108.800 -0.121 0.000 3.013 364 G HA2 0.827 4.781 3.960 -0.009 0.000 0.278 364 G HA3 0.827 4.781 3.960 -0.009 0.000 0.278 364 G C -1.415 173.472 174.900 -0.021 0.000 1.353 364 G CA -0.421 44.630 45.100 -0.081 0.000 1.043 364 G HN 0.677 nan 8.290 nan 0.000 0.523 365 A N -1.607 121.223 122.820 0.016 0.000 2.581 365 A HA 0.743 5.057 4.320 -0.009 0.000 0.290 365 A C -2.166 175.447 177.584 0.048 0.000 1.119 365 A CA -0.516 51.520 52.037 -0.002 0.000 0.670 365 A CB 1.702 20.656 19.000 -0.076 0.000 1.280 365 A HN 1.780 nan 8.150 nan 0.000 0.425 366 L N 0.836 122.022 121.223 -0.061 0.000 2.491 366 L HA 0.705 5.040 4.340 -0.009 0.000 0.267 366 L C -0.716 176.051 176.870 -0.171 0.000 0.971 366 L CA -0.434 54.275 54.840 -0.219 0.000 0.857 366 L CB 1.520 43.359 42.059 -0.366 0.000 1.226 366 L HN 1.366 nan 8.230 nan 0.000 0.408 367 V N 1.736 121.579 119.914 -0.119 0.000 3.103 367 V HA 1.006 5.121 4.120 -0.009 0.000 0.318 367 V C 0.784 176.856 176.094 -0.035 0.000 1.114 367 V CA -0.091 62.160 62.300 -0.081 0.000 1.020 367 V CB 1.304 33.085 31.823 -0.070 0.000 1.085 367 V HN 1.474 nan 8.190 nan 0.000 0.446 368 G N 1.155 109.930 108.800 -0.042 0.000 2.182 368 G HA2 -0.162 3.792 3.960 -0.009 0.000 0.248 368 G HA3 -0.162 3.792 3.960 -0.009 0.000 0.248 368 G C -0.346 174.477 174.900 -0.129 0.000 1.042 368 G CA 0.292 45.369 45.100 -0.038 0.000 0.775 368 G HN 1.027 nan 8.290 nan 0.000 0.501 369 L N 1.272 122.407 121.223 -0.147 0.000 2.305 369 L HA 0.664 4.999 4.340 -0.009 0.000 0.281 369 L C 1.050 177.787 176.870 -0.220 0.000 1.085 369 L CA 0.125 54.858 54.840 -0.178 0.000 0.813 369 L CB 1.113 43.090 42.059 -0.137 0.000 1.157 369 L HN 0.442 nan 8.230 nan 0.000 0.436 370 T N -1.454 112.900 114.554 -0.333 0.000 2.804 370 T HA 0.311 4.656 4.350 -0.009 0.000 0.290 370 T C 0.716 175.238 174.700 -0.297 0.000 1.099 370 T CA -0.918 60.917 62.100 -0.441 0.000 1.011 370 T CB 1.964 70.223 68.868 -1.014 0.000 1.291 370 T HN 0.545 nan 8.240 nan 0.000 0.523 371 R N -0.595 119.868 120.500 -0.062 0.000 2.120 371 R HA -0.070 4.265 4.340 -0.009 0.000 0.234 371 R C 1.790 178.263 176.300 0.289 0.000 1.123 371 R CA 1.587 57.791 56.100 0.173 0.000 0.975 371 R CB -0.504 29.954 30.300 0.263 0.000 0.866 371 R HN 0.855 nan 8.270 nan 0.000 0.446 372 Y N -0.452 119.836 120.300 -0.019 0.000 2.263 372 Y HA 0.056 4.601 4.550 -0.009 0.000 0.292 372 Y C 1.172 177.079 175.900 0.011 0.000 1.130 372 Y CA -0.772 57.325 58.100 -0.006 0.000 1.179 372 Y CB -0.341 38.096 38.460 -0.038 0.000 0.998 372 Y HN -0.255 nan 8.280 nan 0.000 0.532 373 V N 3.990 123.871 119.914 -0.055 0.000 2.644 373 V HA -0.156 3.959 4.120 -0.009 0.000 0.305 373 V C -0.139 176.058 176.094 0.173 0.000 1.053 373 V CA 0.368 62.647 62.300 -0.035 0.000 1.186 373 V CB -0.390 31.336 31.823 -0.163 0.000 0.895 373 V HN 0.586 nan 8.190 nan 0.000 0.490 374 N N 3.770 122.704 118.700 0.390 0.000 3.167 374 N HA 0.430 5.165 4.740 -0.009 0.000 0.323 374 N C 0.668 176.286 175.510 0.179 0.000 1.478 374 N CA -0.812 52.364 53.050 0.210 0.000 0.753 374 N CB 0.730 39.312 38.487 0.157 0.000 1.721 374 N HN 0.418 nan 8.380 nan 0.000 0.618 375 R N -0.896 119.687 120.500 0.138 0.000 2.235 375 R HA 0.095 4.430 4.340 -0.009 0.000 0.213 375 R C 0.032 176.493 176.300 0.268 0.000 1.059 375 R CA 0.823 57.055 56.100 0.220 0.000 0.997 375 R CB -0.586 29.843 30.300 0.215 0.000 0.884 375 R HN 0.412 nan 8.270 nan 0.000 0.462 376 N N 1.342 120.091 118.700 0.082 0.000 2.171 376 N HA -0.118 4.617 4.740 -0.009 0.000 0.184 376 N C 1.413 176.884 175.510 -0.066 0.000 1.021 376 N CA 1.483 54.510 53.050 -0.039 0.000 0.854 376 N CB -0.556 37.833 38.487 -0.164 0.000 0.994 376 N HN 0.507 nan 8.380 nan 0.000 0.426 377 H N 0.586 119.693 119.070 0.062 0.000 2.352 377 H HA 0.019 4.570 4.556 -0.009 0.000 0.299 377 H C 1.715 177.074 175.328 0.052 0.000 1.097 377 H CA 0.917 56.978 56.048 0.023 0.000 1.311 377 H CB 0.099 29.860 29.762 -0.001 0.000 1.377 377 H HN 0.078 nan 8.280 nan 0.000 0.504 378 I N 0.828 121.544 120.570 0.243 0.000 2.286 378 I HA -0.207 3.958 4.170 -0.009 0.000 0.248 378 I C 2.616 178.968 176.117 0.392 0.000 1.115 378 I CA 1.208 62.691 61.300 0.306 0.000 1.392 378 I CB -1.458 36.733 38.000 0.318 0.000 1.065 378 I HN 0.304 nan 8.210 nan 0.000 0.418 379 A N 0.515 123.516 122.820 0.301 0.000 1.902 379 A HA -0.232 4.082 4.320 -0.009 0.000 0.217 379 A C 2.449 180.031 177.584 -0.002 0.000 1.181 379 A CA 1.713 53.798 52.037 0.081 0.000 0.623 379 A CB -0.492 18.390 19.000 -0.197 0.000 0.818 379 A HN 0.253 nan 8.150 nan 0.000 0.443 380 R N 0.250 120.744 120.500 -0.010 0.000 2.073 380 R HA -0.025 4.310 4.340 -0.009 0.000 0.234 380 R C 2.177 178.427 176.300 -0.082 0.000 1.134 380 R CA 2.001 58.047 56.100 -0.091 0.000 0.952 380 R CB -1.056 29.198 30.300 -0.076 0.000 0.850 380 R HN 0.399 nan 8.270 nan 0.000 0.433 381 A N -0.051 122.800 122.820 0.052 0.000 1.969 381 A HA 0.030 4.345 4.320 -0.009 0.000 0.218 381 A C 2.296 180.070 177.584 0.317 0.000 1.169 381 A CA 1.613 53.734 52.037 0.140 0.000 0.635 381 A CB -0.842 18.254 19.000 0.159 0.000 0.810 381 A HN 0.452 nan 8.150 nan 0.000 0.445 382 A N -0.174 122.852 122.820 0.342 0.000 1.930 382 A HA 0.004 4.318 4.320 -0.009 0.000 0.217 382 A C 2.127 179.709 177.584 -0.002 0.000 1.175 382 A CA 1.421 53.532 52.037 0.123 0.000 0.627 382 A CB -0.504 18.497 19.000 0.002 0.000 0.815 382 A HN 0.476 nan 8.150 nan 0.000 0.443 383 L N -0.806 120.376 121.223 -0.069 0.000 2.072 383 L HA -0.153 4.182 4.340 -0.009 0.000 0.205 383 L C 2.508 179.268 176.870 -0.183 0.000 1.079 383 L CA 1.373 56.127 54.840 -0.144 0.000 0.752 383 L CB -0.702 41.228 42.059 -0.214 0.000 0.906 383 L HN 0.426 nan 8.230 nan 0.000 0.436 384 E N 0.582 120.600 120.200 -0.304 0.000 2.130 384 E HA -0.269 4.076 4.350 -0.009 0.000 0.196 384 E C 2.250 178.642 176.600 -0.346 0.000 0.998 384 E CA 1.299 57.389 56.400 -0.516 0.000 0.806 384 E CB -0.224 29.075 29.700 -0.667 0.000 0.738 384 E HN 0.527 nan 8.360 nan 0.000 0.459 385 A N 0.712 123.538 122.820 0.010 0.000 2.015 385 A HA -0.129 4.185 4.320 -0.009 0.000 0.219 385 A C 2.287 179.898 177.584 0.044 0.000 1.163 385 A CA 1.460 53.599 52.037 0.169 0.000 0.646 385 A CB -0.515 18.731 19.000 0.410 0.000 0.806 385 A HN 0.140 nan 8.150 nan 0.000 0.448 386 T N -0.149 114.407 114.554 0.004 0.000 2.867 386 T HA 0.059 4.403 4.350 -0.009 0.000 0.268 386 T C 2.143 176.843 174.700 -0.000 0.000 1.057 386 T CA 1.353 63.469 62.100 0.027 0.000 1.136 386 T CB -0.224 68.682 68.868 0.064 0.000 0.874 386 T HN 0.572 nan 8.240 nan 0.000 0.466 387 A N 0.272 123.045 122.820 -0.078 0.000 1.898 387 A HA 0.179 4.494 4.320 -0.009 0.000 0.214 387 A C 1.960 179.430 177.584 -0.191 0.000 1.183 387 A CA 0.761 52.726 52.037 -0.119 0.000 0.622 387 A CB -0.812 18.132 19.000 -0.094 0.000 0.824 387 A HN 0.525 nan 8.150 nan 0.000 0.444 388 F N 0.239 120.033 119.950 -0.259 0.000 2.102 388 F HA -0.233 4.288 4.527 -0.010 0.000 0.298 388 F C 2.875 178.392 175.800 -0.471 0.000 1.105 388 F CA 1.442 59.097 58.000 -0.576 0.000 1.239 388 F CB -0.222 37.819 39.000 -1.599 0.000 0.991 388 F HN 0.264 nan 8.300 nan 0.000 0.474 389 Q N -0.179 119.536 119.800 -0.142 0.000 2.084 389 Q HA -0.170 4.164 4.340 -0.009 0.000 0.202 389 Q C 2.311 178.393 176.000 0.137 0.000 0.978 389 Q CA 1.750 57.638 55.803 0.143 0.000 0.844 389 Q CB -0.331 28.519 28.738 0.186 0.000 0.898 389 Q HN 0.297 nan 8.270 nan 0.000 0.426 390 S N 0.634 116.358 115.700 0.039 0.000 2.368 390 S HA -0.184 4.280 4.470 -0.009 0.000 0.225 390 S C 1.817 176.438 174.600 0.035 0.000 1.030 390 S CA 1.301 59.508 58.200 0.012 0.000 0.999 390 S CB -0.203 62.974 63.200 -0.038 0.000 0.844 390 S HN 0.317 nan 8.310 nan 0.000 0.459 391 R N 1.621 122.130 120.500 0.015 0.000 2.092 391 R HA -0.136 4.199 4.340 -0.009 0.000 0.231 391 R C 2.322 178.698 176.300 0.126 0.000 1.119 391 R CA 1.732 57.815 56.100 -0.030 0.000 0.970 391 R CB -0.232 29.924 30.300 -0.240 0.000 0.864 391 R HN 0.669 nan 8.270 nan 0.000 0.440 392 E N -0.336 120.052 120.200 0.313 0.000 2.150 392 E HA -0.109 4.235 4.350 -0.009 0.000 0.193 392 E C 1.648 178.402 176.600 0.257 0.000 0.985 392 E CA 1.239 57.882 56.400 0.406 0.000 0.814 392 E CB -0.077 29.987 29.700 0.606 0.000 0.752 392 E HN 0.196 nan 8.360 nan 0.000 0.466 393 V N 1.110 121.202 119.914 0.297 0.000 2.548 393 V HA -0.171 3.943 4.120 -0.009 0.000 0.249 393 V C 2.367 178.485 176.094 0.040 0.000 1.055 393 V CA 1.115 63.556 62.300 0.234 0.000 1.065 393 V CB 0.175 32.142 31.823 0.240 0.000 0.681 393 V HN 0.215 nan 8.190 nan 0.000 0.462 394 V N 0.095 120.030 119.914 0.035 0.000 2.358 394 V HA -0.215 3.899 4.120 -0.009 0.000 0.246 394 V C 2.245 178.321 176.094 -0.030 0.000 1.047 394 V CA 2.055 64.354 62.300 -0.003 0.000 1.035 394 V CB -0.574 31.240 31.823 -0.016 0.000 0.658 394 V HN 0.540 nan 8.190 nan 0.000 0.452 395 D N 0.311 120.694 120.400 -0.028 0.000 2.178 395 D HA -0.092 4.543 4.640 -0.009 0.000 0.201 395 D C 2.182 178.419 176.300 -0.105 0.000 0.980 395 D CA 1.491 55.471 54.000 -0.033 0.000 0.842 395 D CB -0.192 40.633 40.800 0.041 0.000 0.948 395 D HN 0.444 nan 8.370 nan 0.000 0.472 396 A N 0.459 123.130 122.820 -0.247 0.000 1.898 396 A HA -0.122 4.192 4.320 -0.009 0.000 0.216 396 A C 2.254 179.751 177.584 -0.146 0.000 1.181 396 A CA 1.074 52.897 52.037 -0.357 0.000 0.620 396 A CB -0.470 17.988 19.000 -0.903 0.000 0.819 396 A HN 0.130 nan 8.150 nan 0.000 0.442 397 M N -0.291 119.255 119.600 -0.090 0.000 2.117 397 M HA -0.159 4.316 4.480 -0.009 0.000 0.262 397 M C 1.745 178.033 176.300 -0.019 0.000 1.065 397 M CA 1.402 56.687 55.300 -0.025 0.000 1.114 397 M CB -0.508 32.092 32.600 0.000 0.000 1.361 397 M HN 0.371 nan 8.290 nan 0.000 0.408 398 N N 0.729 119.414 118.700 -0.025 0.000 2.188 398 N HA -0.055 4.680 4.740 -0.009 0.000 0.184 398 N C 1.629 177.131 175.510 -0.013 0.000 1.018 398 N CA 1.566 54.607 53.050 -0.015 0.000 0.858 398 N CB -0.401 38.077 38.487 -0.015 0.000 0.989 398 N HN 0.326 nan 8.380 nan 0.000 0.426 399 A N 0.471 123.280 122.820 -0.019 0.000 2.067 399 A HA -0.077 4.238 4.320 -0.009 0.000 0.219 399 A C 1.521 179.103 177.584 -0.004 0.000 1.158 399 A CA 1.242 53.275 52.037 -0.007 0.000 0.661 399 A CB -0.065 18.933 19.000 -0.003 0.000 0.801 399 A HN 0.085 nan 8.150 nan 0.000 0.452 400 D N -0.730 119.665 120.400 -0.008 0.000 2.301 400 D HA -0.017 4.618 4.640 -0.009 0.000 0.206 400 D C 2.174 178.469 176.300 -0.008 0.000 0.979 400 D CA 1.515 55.513 54.000 -0.005 0.000 0.874 400 D CB 0.198 40.999 40.800 0.002 0.000 0.968 400 D HN 0.576 nan 8.370 nan 0.000 0.510 401 S N -1.514 114.182 115.700 -0.007 0.000 2.811 401 S HA 0.364 4.829 4.470 -0.009 0.000 0.237 401 S C 1.848 176.444 174.600 -0.008 0.000 1.038 401 S CA 0.611 58.806 58.200 -0.008 0.000 0.881 401 S CB 0.986 64.184 63.200 -0.003 0.000 0.815 401 S HN 0.206 nan 8.310 nan 0.000 0.582 402 G N 0.695 109.491 108.800 -0.005 0.000 2.175 402 G HA2 -0.198 3.757 3.960 -0.009 0.000 0.244 402 G HA3 -0.198 3.757 3.960 -0.009 0.000 0.244 402 G C -0.014 174.884 174.900 -0.003 0.000 0.982 402 G CA 0.010 45.107 45.100 -0.004 0.000 0.641 402 G HN 0.760 nan 8.290 nan 0.000 0.527 403 V N 2.009 121.921 119.914 -0.002 0.000 2.320 403 V HA 0.435 4.550 4.120 -0.009 0.000 0.265 403 V C -0.475 175.618 176.094 -0.001 0.000 1.048 403 V CA -0.485 61.815 62.300 0.001 0.000 0.865 403 V CB 1.183 33.009 31.823 0.005 0.000 1.043 403 V HN 0.277 nan 8.190 nan 0.000 0.474 404 D N 3.661 124.059 120.400 -0.003 0.000 2.193 404 D HA 0.343 4.977 4.640 -0.009 0.000 0.244 404 D C 0.134 176.430 176.300 -0.007 0.000 1.064 404 D CA -0.436 53.561 54.000 -0.006 0.000 0.845 404 D CB 1.858 42.654 40.800 -0.007 0.000 1.148 404 D HN 0.427 nan 8.370 nan 0.000 0.464 405 L N 2.343 123.562 121.223 -0.007 0.000 2.776 405 L HA -0.116 4.219 4.340 -0.009 0.000 0.283 405 L C 1.384 178.246 176.870 -0.013 0.000 1.194 405 L CA 0.721 55.556 54.840 -0.008 0.000 0.947 405 L CB 0.264 42.316 42.059 -0.011 0.000 1.255 405 L HN 0.637 nan 8.230 nan 0.000 0.481 406 T N 0.862 115.407 114.554 -0.014 0.000 3.040 406 T HA 0.166 4.510 4.350 -0.009 0.000 0.252 406 T C 0.291 174.980 174.700 -0.018 0.000 1.064 406 T CA 0.484 62.574 62.100 -0.017 0.000 1.110 406 T CB -0.036 68.820 68.868 -0.020 0.000 0.921 406 T HN 0.783 nan 8.240 nan 0.000 0.480 407 E N -0.447 119.742 120.200 -0.019 0.000 2.389 407 E HA 0.490 4.835 4.350 -0.009 0.000 0.281 407 E C -2.270 174.327 176.600 -0.005 0.000 1.072 407 E CA -1.092 55.301 56.400 -0.012 0.000 0.845 407 E CB 0.745 30.431 29.700 -0.022 0.000 1.239 407 E HN 0.091 nan 8.360 nan 0.000 0.434 408 L N 2.187 123.423 121.223 0.020 0.000 2.305 408 L HA 0.557 4.892 4.340 -0.009 0.000 0.284 408 L C -0.834 176.082 176.870 0.076 0.000 1.013 408 L CA -0.307 54.559 54.840 0.043 0.000 0.819 408 L CB 1.250 43.342 42.059 0.055 0.000 1.227 408 L HN 0.547 nan 8.230 nan 0.000 0.417 409 R N 4.366 124.908 120.500 0.069 0.000 2.460 409 R HA 0.763 5.097 4.340 -0.009 0.000 0.303 409 R C -1.107 175.288 176.300 0.158 0.000 0.968 409 R CA -0.806 55.360 56.100 0.111 0.000 0.889 409 R CB 1.971 32.295 30.300 0.041 0.000 1.123 409 R HN 0.516 nan 8.270 nan 0.000 0.455 410 V N -1.047 118.992 119.914 0.208 0.000 2.823 410 V HA 0.687 4.801 4.120 -0.009 0.000 0.312 410 V C -1.043 175.183 176.094 0.219 0.000 1.072 410 V CA -0.960 61.487 62.300 0.246 0.000 0.937 410 V CB 2.098 34.080 31.823 0.265 0.000 1.013 410 V HN 0.916 nan 8.190 nan 0.000 0.430 411 D N 0.669 121.212 120.400 0.240 0.000 2.610 411 D HA 0.878 5.512 4.640 -0.009 0.000 0.271 411 D C 0.048 176.480 176.300 0.220 0.000 1.174 411 D CA -0.037 54.076 54.000 0.189 0.000 0.949 411 D CB 1.369 42.262 40.800 0.155 0.000 1.430 411 D HN 1.914 nan 8.370 nan 0.000 0.467 412 G N -2.056 106.839 108.800 0.159 0.000 2.629 412 G HA2 0.370 4.324 3.960 -0.009 0.000 0.686 412 G HA3 0.370 4.324 3.960 -0.009 0.000 0.686 412 G C 0.769 175.732 174.900 0.105 0.000 1.232 412 G CA 0.104 45.298 45.100 0.156 0.000 0.803 412 G HN 1.153 nan 8.290 nan 0.000 0.638 413 G N -0.166 108.685 108.800 0.086 0.000 2.505 413 G HA2 -0.181 3.773 3.960 -0.009 0.000 0.220 413 G HA3 -0.181 3.773 3.960 -0.009 0.000 0.220 413 G C 1.826 176.722 174.900 -0.007 0.000 1.145 413 G CA 2.091 47.217 45.100 0.043 0.000 0.761 413 G HN 0.673 nan 8.290 nan 0.000 0.571 414 M N 1.319 120.909 119.600 -0.017 0.000 2.549 414 M HA -0.010 4.464 4.480 -0.009 0.000 0.260 414 M C 2.684 178.810 176.300 -0.289 0.000 1.076 414 M CA 0.370 55.584 55.300 -0.143 0.000 1.090 414 M CB -0.827 31.699 32.600 -0.124 0.000 1.418 414 M HN 0.290 nan 8.290 nan 0.000 0.486 415 V N -2.347 117.434 119.914 -0.221 0.000 3.241 415 V HA 0.015 4.129 4.120 -0.009 0.000 0.269 415 V C 1.986 178.004 176.094 -0.126 0.000 1.151 415 V CA 1.270 63.430 62.300 -0.233 0.000 1.158 415 V CB -1.878 29.911 31.823 -0.056 0.000 0.764 415 V HN 0.337 nan 8.190 nan 0.000 0.508 416 A N 0.548 123.309 122.820 -0.097 0.000 2.251 416 A HA 0.159 4.473 4.320 -0.009 0.000 0.209 416 A C 1.200 178.719 177.584 -0.109 0.000 1.187 416 A CA 0.282 52.293 52.037 -0.042 0.000 0.823 416 A CB -0.590 18.400 19.000 -0.017 0.000 0.846 416 A HN 0.542 nan 8.150 nan 0.000 0.486 417 N N 0.889 119.453 118.700 -0.227 0.000 2.527 417 N HA 0.077 4.811 4.740 -0.009 0.000 0.236 417 N C 0.364 175.681 175.510 -0.321 0.000 0.999 417 N CA -0.164 52.702 53.050 -0.307 0.000 0.935 417 N CB 0.616 38.894 38.487 -0.348 0.000 1.132 417 N HN 0.243 nan 8.380 nan 0.000 0.511 418 E N 2.188 122.276 120.200 -0.187 0.000 2.085 418 E HA -0.186 4.158 4.350 -0.009 0.000 0.194 418 E C 1.385 177.860 176.600 -0.209 0.000 0.994 418 E CA 0.918 57.266 56.400 -0.087 0.000 0.801 418 E CB 0.223 30.016 29.700 0.155 0.000 0.743 418 E HN 0.514 nan 8.360 nan 0.000 0.453 419 L N 0.652 121.754 121.223 -0.201 0.000 1.994 419 L HA -0.182 4.152 4.340 -0.009 0.000 0.208 419 L C 2.471 179.211 176.870 -0.218 0.000 1.071 419 L CA 1.165 55.899 54.840 -0.178 0.000 0.745 419 L CB -0.781 41.153 42.059 -0.207 0.000 0.892 419 L HN 0.150 nan 8.230 nan 0.000 0.431 420 L N -1.397 119.650 121.223 -0.293 0.000 2.017 420 L HA -0.208 4.127 4.340 -0.009 0.000 0.208 420 L C 2.335 178.990 176.870 -0.358 0.000 1.073 420 L CA 1.839 56.510 54.840 -0.280 0.000 0.745 420 L CB -0.511 41.355 42.059 -0.322 0.000 0.894 420 L HN 0.205 nan 8.230 nan 0.000 0.432 421 M N -0.935 118.295 119.600 -0.617 0.000 2.086 421 M HA -0.200 4.275 4.480 -0.009 0.000 0.261 421 M C 2.375 178.211 176.300 -0.773 0.000 1.067 421 M CA 1.789 56.518 55.300 -0.951 0.000 1.116 421 M CB -1.301 30.185 32.600 -1.857 0.000 1.348 421 M HN 0.428 nan 8.290 nan 0.000 0.407 422 Q N 0.090 119.515 119.800 -0.623 0.000 2.079 422 Q HA -0.143 4.191 4.340 -0.009 0.000 0.200 422 Q C 1.872 177.821 176.000 -0.085 0.000 0.974 422 Q CA 1.634 57.313 55.803 -0.206 0.000 0.840 422 Q CB -0.582 28.165 28.738 0.014 0.000 0.898 422 Q HN 0.402 nan 8.270 nan 0.000 0.430 423 F N 0.496 120.308 119.950 -0.229 0.000 2.234 423 F HA -0.126 4.396 4.527 -0.008 0.000 0.299 423 F C 2.172 177.843 175.800 -0.214 0.000 1.087 423 F CA 1.668 59.546 58.000 -0.202 0.000 1.340 423 F CB -0.231 38.625 39.000 -0.240 0.000 1.031 423 F HN 0.209 nan 8.300 nan 0.000 0.500 424 Q N 0.638 120.310 119.800 -0.214 0.000 2.084 424 Q HA -0.105 4.229 4.340 -0.009 0.000 0.202 424 Q C 2.226 178.089 176.000 -0.227 0.000 0.978 424 Q CA 2.013 57.675 55.803 -0.236 0.000 0.844 424 Q CB -0.620 28.034 28.738 -0.140 0.000 0.898 424 Q HN 0.408 nan 8.270 nan 0.000 0.426 425 A N 0.490 123.212 122.820 -0.163 0.000 1.877 425 A HA -0.199 4.115 4.320 -0.009 0.000 0.216 425 A C 1.814 179.318 177.584 -0.134 0.000 1.186 425 A CA 1.778 53.766 52.037 -0.081 0.000 0.620 425 A CB -0.801 18.225 19.000 0.044 0.000 0.822 425 A HN 0.470 nan 8.150 nan 0.000 0.443 426 D N -0.450 119.837 120.400 -0.189 0.000 2.104 426 D HA -0.145 4.490 4.640 -0.009 0.000 0.194 426 D C 2.116 178.230 176.300 -0.309 0.000 0.994 426 D CA 1.271 55.144 54.000 -0.212 0.000 0.830 426 D CB -0.314 40.354 40.800 -0.221 0.000 0.959 426 D HN 0.351 nan 8.370 nan 0.000 0.452 427 Q N -0.012 119.480 119.800 -0.513 0.000 2.119 427 Q HA 0.004 4.339 4.340 -0.009 0.000 0.201 427 Q C 2.521 178.319 176.000 -0.338 0.000 0.972 427 Q CA 0.529 56.035 55.803 -0.495 0.000 0.847 427 Q CB -0.140 28.198 28.738 -0.666 0.000 0.903 427 Q HN 0.387 nan 8.270 nan 0.000 0.433 428 L N -1.255 119.812 121.223 -0.259 0.000 2.270 428 L HA 0.077 4.412 4.340 -0.009 0.000 0.210 428 L C 1.255 178.051 176.870 -0.123 0.000 1.104 428 L CA 0.622 55.355 54.840 -0.178 0.000 0.804 428 L CB -0.222 41.764 42.059 -0.123 0.000 0.937 428 L HN 0.356 nan 8.230 nan 0.000 0.450 429 G N 1.029 109.764 108.800 -0.109 0.000 2.160 429 G HA2 -0.238 3.717 3.960 -0.009 0.000 0.251 429 G HA3 -0.238 3.717 3.960 -0.009 0.000 0.251 429 G C 0.109 174.985 174.900 -0.040 0.000 1.008 429 G CA 0.391 45.452 45.100 -0.067 0.000 0.724 429 G HN 0.353 nan 8.290 nan 0.000 0.514 430 V N -4.156 115.738 119.914 -0.034 0.000 3.160 430 V HA 0.853 4.967 4.120 -0.009 0.000 0.310 430 V C -0.266 175.834 176.094 0.010 0.000 1.181 430 V CA -1.360 60.932 62.300 -0.012 0.000 1.047 430 V CB 1.968 33.782 31.823 -0.015 0.000 1.068 430 V HN -0.003 nan 8.190 nan 0.000 0.441 431 D N 0.990 121.405 120.400 0.026 0.000 2.362 431 D HA 0.519 5.154 4.640 -0.009 0.000 0.242 431 D C -0.384 175.972 176.300 0.092 0.000 1.132 431 D CA 0.198 54.236 54.000 0.064 0.000 0.907 431 D CB 1.659 42.489 40.800 0.051 0.000 1.195 431 D HN 0.558 nan 8.370 nan 0.000 0.429 432 V N 2.072 122.092 119.914 0.177 0.000 2.444 432 V HA 0.314 4.428 4.120 -0.009 0.000 0.294 432 V C -0.135 176.172 176.094 0.354 0.000 1.022 432 V CA -0.707 61.732 62.300 0.231 0.000 0.850 432 V CB 1.856 33.792 31.823 0.188 0.000 0.992 432 V HN 0.238 nan 8.190 nan 0.000 0.426 433 V N 5.454 125.530 119.914 0.269 0.000 2.495 433 V HA 0.586 4.701 4.120 -0.009 0.000 0.298 433 V C -0.044 176.243 176.094 0.322 0.000 1.031 433 V CA -0.835 61.624 62.300 0.264 0.000 0.871 433 V CB 1.930 33.879 31.823 0.209 0.000 0.988 433 V HN 0.859 nan 8.190 nan 0.000 0.432 434 R N 6.355 127.038 120.500 0.306 0.000 2.393 434 R HA 0.501 4.835 4.340 -0.009 0.000 0.315 434 R C -2.707 173.671 176.300 0.130 0.000 0.952 434 R CA -1.819 54.441 56.100 0.266 0.000 0.842 434 R CB 2.262 32.773 30.300 0.352 0.000 1.163 434 R HN 0.483 nan 8.270 nan 0.000 0.450 435 P HA 0.071 nan 4.420 nan 0.000 0.274 435 P C -0.629 176.571 177.300 -0.168 0.000 1.246 435 P CA -0.247 62.760 63.100 -0.155 0.000 0.795 435 P CB 1.160 32.835 31.700 -0.042 0.000 1.006 436 K N 0.423 120.641 120.400 -0.303 0.000 2.243 436 K HA 0.073 4.388 4.320 -0.009 0.000 0.201 436 K C 0.161 176.699 176.600 -0.102 0.000 1.051 436 K CA 0.680 56.860 56.287 -0.177 0.000 0.970 436 K CB 0.013 32.387 32.500 -0.209 0.000 0.755 436 K HN 0.211 nan 8.250 nan 0.000 0.465 437 V N 1.555 121.394 119.914 -0.124 0.000 2.370 437 V HA 0.282 4.396 4.120 -0.009 0.000 0.279 437 V C 0.717 176.822 176.094 0.018 0.000 1.029 437 V CA -0.276 62.013 62.300 -0.018 0.000 0.870 437 V CB 1.148 32.978 31.823 0.011 0.000 0.984 437 V HN 0.243 nan 8.190 nan 0.000 0.451 438 A N 3.636 126.487 122.820 0.051 0.000 2.067 438 A HA 0.059 4.373 4.320 -0.009 0.000 0.217 438 A C 1.052 178.691 177.584 0.092 0.000 1.156 438 A CA 0.534 52.613 52.037 0.071 0.000 0.683 438 A CB -0.136 18.903 19.000 0.065 0.000 0.808 438 A HN 0.805 nan 8.150 nan 0.000 0.455 439 E N 0.643 120.911 120.200 0.113 0.000 1.964 439 E HA 0.203 4.548 4.350 -0.009 0.000 0.264 439 E C 1.158 177.832 176.600 0.123 0.000 1.120 439 E CA 0.431 56.912 56.400 0.135 0.000 1.061 439 E CB 0.166 29.971 29.700 0.176 0.000 1.190 439 E HN 0.563 nan 8.360 nan 0.000 0.459 440 T N -2.433 112.179 114.554 0.098 0.000 2.951 440 T HA -0.141 4.203 4.350 -0.009 0.000 0.268 440 T C 1.786 176.527 174.700 0.070 0.000 1.073 440 T CA 1.109 63.257 62.100 0.081 0.000 1.134 440 T CB -0.078 68.861 68.868 0.118 0.000 0.884 440 T HN 0.199 nan 8.240 nan 0.000 0.479 441 T N 2.377 116.981 114.554 0.083 0.000 2.674 441 T HA 0.052 4.396 4.350 -0.009 0.000 0.265 441 T C 2.492 177.238 174.700 0.077 0.000 1.039 441 T CA 1.472 63.619 62.100 0.078 0.000 1.150 441 T CB -0.880 68.031 68.868 0.071 0.000 0.864 441 T HN 0.586 nan 8.240 nan 0.000 0.427 442 A N 1.093 123.981 122.820 0.115 0.000 1.933 442 A HA -0.006 4.308 4.320 -0.009 0.000 0.218 442 A C 2.238 179.840 177.584 0.030 0.000 1.175 442 A CA 1.223 53.363 52.037 0.170 0.000 0.628 442 A CB -0.802 18.381 19.000 0.306 0.000 0.814 442 A HN 0.397 nan 8.150 nan 0.000 0.444 443 L N 0.187 121.308 121.223 -0.171 0.000 2.083 443 L HA -0.033 4.302 4.340 -0.009 0.000 0.209 443 L C 2.347 178.862 176.870 -0.592 0.000 1.083 443 L CA 2.174 56.563 54.840 -0.751 0.000 0.752 443 L CB -1.017 40.635 42.059 -0.677 0.000 0.899 443 L HN 0.300 nan 8.230 nan 0.000 0.433 444 G N -1.181 107.536 108.800 -0.139 0.000 2.418 444 G HA2 -0.234 3.721 3.960 -0.009 0.000 0.217 444 G HA3 -0.234 3.721 3.960 -0.009 0.000 0.217 444 G C 1.601 176.573 174.900 0.120 0.000 1.158 444 G CA 0.718 45.920 45.100 0.169 0.000 0.771 444 G HN 0.611 nan 8.290 nan 0.000 0.545 445 A N 1.027 123.867 122.820 0.034 0.000 1.933 445 A HA 0.310 4.624 4.320 -0.009 0.000 0.218 445 A C 2.768 180.391 177.584 0.065 0.000 1.175 445 A CA 2.146 54.211 52.037 0.047 0.000 0.628 445 A CB -0.623 18.421 19.000 0.072 0.000 0.814 445 A HN 0.702 nan 8.150 nan 0.000 0.444 446 A N -1.259 121.555 122.820 -0.011 0.000 1.872 446 A HA -0.048 4.267 4.320 -0.009 0.000 0.214 446 A C 2.097 179.844 177.584 0.272 0.000 1.187 446 A CA 1.284 53.366 52.037 0.076 0.000 0.614 446 A CB -0.871 18.070 19.000 -0.097 0.000 0.826 446 A HN 0.635 nan 8.150 nan 0.000 0.442 447 Y N -0.138 120.199 120.300 0.062 0.000 2.165 447 Y HA -0.256 4.288 4.550 -0.010 0.000 0.286 447 Y C 3.011 179.051 175.900 0.233 0.000 1.155 447 Y CA 0.570 58.694 58.100 0.041 0.000 1.164 447 Y CB -0.241 38.242 38.460 0.039 0.000 0.978 447 Y HN 0.395 nan 8.280 nan 0.000 0.513 448 A N 0.195 123.178 122.820 0.272 0.000 1.908 448 A HA -0.206 4.108 4.320 -0.009 0.000 0.218 448 A C 2.353 179.992 177.584 0.092 0.000 1.181 448 A CA 1.890 53.933 52.037 0.010 0.000 0.627 448 A CB -1.046 17.822 19.000 -0.220 0.000 0.818 448 A HN 0.447 nan 8.150 nan 0.000 0.445 449 A N -0.841 122.065 122.820 0.143 0.000 1.930 449 A HA 0.266 4.581 4.320 -0.009 0.000 0.215 449 A C 2.362 180.046 177.584 0.167 0.000 1.176 449 A CA 1.547 53.650 52.037 0.110 0.000 0.632 449 A CB -1.182 17.874 19.000 0.093 0.000 0.819 449 A HN 0.700 nan 8.150 nan 0.000 0.445 450 G N -0.100 108.907 108.800 0.344 0.000 2.443 450 G HA2 -0.122 3.833 3.960 -0.009 0.000 0.219 450 G HA3 -0.122 3.833 3.960 -0.009 0.000 0.219 450 G C 1.466 176.631 174.900 0.442 0.000 1.131 450 G CA 1.025 46.377 45.100 0.420 0.000 0.775 450 G HN 0.456 nan 8.290 nan 0.000 0.547 451 I N 1.131 121.955 120.570 0.423 0.000 2.353 451 I HA -0.090 4.075 4.170 -0.009 0.000 0.248 451 I C 3.179 179.385 176.117 0.149 0.000 1.119 451 I CA 0.840 62.311 61.300 0.285 0.000 1.417 451 I CB -0.050 38.074 38.000 0.207 0.000 1.078 451 I HN 0.225 nan 8.210 nan 0.000 0.421 452 A N 0.310 123.187 122.820 0.094 0.000 2.019 452 A HA -0.127 4.187 4.320 -0.009 0.000 0.219 452 A C 2.143 179.737 177.584 0.017 0.000 1.164 452 A CA 1.872 53.916 52.037 0.012 0.000 0.644 452 A CB -0.646 18.313 19.000 -0.068 0.000 0.805 452 A HN 0.397 nan 8.150 nan 0.000 0.449 453 V N -4.987 114.960 119.914 0.056 0.000 3.643 453 V HA 0.569 4.683 4.120 -0.009 0.000 0.280 453 V C 1.339 177.482 176.094 0.081 0.000 1.351 453 V CA 0.768 63.099 62.300 0.052 0.000 1.073 453 V CB -0.479 31.372 31.823 0.046 0.000 0.863 453 V HN 1.379 nan 8.190 nan 0.000 0.436 454 G N 0.140 109.008 108.800 0.113 0.000 2.176 454 G HA2 -0.358 3.597 3.960 -0.009 0.000 0.232 454 G HA3 -0.358 3.597 3.960 -0.009 0.000 0.232 454 G C 0.478 175.444 174.900 0.110 0.000 0.986 454 G CA 0.416 45.577 45.100 0.103 0.000 0.643 454 G HN 0.563 nan 8.290 nan 0.000 0.522 455 F N 0.401 120.316 119.950 -0.057 0.000 2.161 455 F HA 0.235 4.756 4.527 -0.010 0.000 0.300 455 F C 1.140 176.751 175.800 -0.315 0.000 1.089 455 F CA 1.396 59.254 58.000 -0.237 0.000 1.282 455 F CB 0.137 38.912 39.000 -0.375 0.000 1.010 455 F HN 0.229 nan 8.300 nan 0.000 0.485 456 W N 0.029 121.448 121.300 0.198 0.000 2.761 456 W HA 0.274 4.929 4.660 -0.008 0.000 0.340 456 W C 0.931 177.475 176.519 0.043 0.000 1.072 456 W CA -0.952 56.425 57.345 0.053 0.000 1.215 456 W CB 1.322 30.801 29.460 0.032 0.000 1.420 456 W HN -0.338 nan 8.180 nan 0.000 0.519 457 K N 1.159 121.699 120.400 0.234 0.000 2.366 457 K HA 0.227 4.542 4.320 -0.009 0.000 0.198 457 K C 0.704 177.353 176.600 0.081 0.000 1.044 457 K CA 1.332 57.691 56.287 0.119 0.000 0.973 457 K CB -0.052 32.498 32.500 0.082 0.000 0.767 457 K HN 0.662 nan 8.250 nan 0.000 0.475 458 G N -1.057 107.788 108.800 0.076 0.000 2.350 458 G HA2 -0.072 3.883 3.960 -0.009 0.000 0.276 458 G HA3 -0.072 3.883 3.960 -0.009 0.000 0.276 458 G C -0.375 174.437 174.900 -0.146 0.000 1.313 458 G CA -0.209 44.877 45.100 -0.023 0.000 0.903 458 G HN 0.009 nan 8.290 nan 0.000 0.490 459 E N -0.603 119.433 120.200 -0.274 0.000 2.072 459 E HA -0.158 4.186 4.350 -0.009 0.000 0.191 459 E C 2.343 178.781 176.600 -0.272 0.000 0.985 459 E CA 1.547 57.617 56.400 -0.549 0.000 0.801 459 E CB 0.024 29.240 29.700 -0.807 0.000 0.750 459 E HN 0.372 nan 8.360 nan 0.000 0.452 460 Q N 1.418 121.130 119.800 -0.147 0.000 2.124 460 Q HA -0.203 4.132 4.340 -0.009 0.000 0.202 460 Q C 1.564 177.532 176.000 -0.053 0.000 0.977 460 Q CA 1.826 57.589 55.803 -0.066 0.000 0.850 460 Q CB -0.248 28.465 28.738 -0.041 0.000 0.901 460 Q HN 0.114 nan 8.270 nan 0.000 0.429 461 D N -1.361 119.011 120.400 -0.047 0.000 2.178 461 D HA -0.100 4.534 4.640 -0.009 0.000 0.202 461 D C 1.615 177.867 176.300 -0.080 0.000 0.974 461 D CA 0.921 54.922 54.000 0.002 0.000 0.841 461 D CB 0.109 40.961 40.800 0.086 0.000 0.953 461 D HN 0.197 nan 8.370 nan 0.000 0.478 462 V N 0.470 120.237 119.914 -0.244 0.000 2.379 462 V HA -0.167 3.948 4.120 -0.009 0.000 0.245 462 V C 2.511 178.427 176.094 -0.297 0.000 1.044 462 V CA 1.049 63.023 62.300 -0.543 0.000 1.036 462 V CB -0.308 31.002 31.823 -0.854 0.000 0.664 462 V HN 0.285 nan 8.190 nan 0.000 0.453 463 I N 0.266 120.748 120.570 -0.146 0.000 2.264 463 I HA -0.240 3.924 4.170 -0.009 0.000 0.248 463 I C 2.150 178.271 176.117 0.007 0.000 1.111 463 I CA 1.500 62.744 61.300 -0.094 0.000 1.382 463 I CB -0.471 37.477 38.000 -0.086 0.000 1.060 463 I HN 0.353 nan 8.210 nan 0.000 0.418 464 D N 0.647 121.047 120.400 0.000 0.000 2.183 464 D HA -0.106 4.528 4.640 -0.009 0.000 0.203 464 D C 1.495 177.839 176.300 0.075 0.000 0.969 464 D CA 1.005 55.032 54.000 0.043 0.000 0.842 464 D CB -0.315 40.514 40.800 0.048 0.000 0.957 464 D HN 0.411 nan 8.370 nan 0.000 0.484 465 N N -0.435 118.297 118.700 0.053 0.000 2.280 465 N HA -0.033 4.701 4.740 -0.009 0.000 0.192 465 N C -0.179 175.396 175.510 0.109 0.000 1.109 465 N CA -0.208 52.896 53.050 0.089 0.000 0.855 465 N CB 0.464 39.010 38.487 0.098 0.000 0.974 465 N HN 0.206 nan 8.380 nan 0.000 0.482 466 W N 2.271 123.519 121.300 -0.088 0.000 2.388 466 W HA 0.405 5.061 4.660 -0.007 0.000 0.308 466 W C -0.311 176.190 176.519 -0.030 0.000 1.263 466 W CA -0.449 56.855 57.345 -0.069 0.000 1.286 466 W CB 0.454 29.818 29.460 -0.160 0.000 1.294 466 W HN -0.094 nan 8.180 nan 0.000 0.493 467 A N 5.776 128.289 122.820 -0.511 0.000 2.317 467 A HA 0.490 4.804 4.320 -0.009 0.000 0.327 467 A C -0.587 176.503 177.584 -0.822 0.000 1.178 467 A CA -0.774 50.998 52.037 -0.441 0.000 0.817 467 A CB 0.708 19.567 19.000 -0.234 0.000 1.189 467 A HN 0.686 nan 8.150 nan 0.000 0.489 468 E N 1.613 121.539 120.200 -0.458 0.000 2.214 468 E HA 0.304 4.649 4.350 -0.009 0.000 0.274 468 E C -0.498 175.986 176.600 -0.194 0.000 0.977 468 E CA -0.639 55.545 56.400 -0.359 0.000 0.827 468 E CB 1.394 31.116 29.700 0.036 0.000 1.130 468 E HN 0.475 nan 8.360 nan 0.000 0.394 469 D N 1.932 122.242 120.400 -0.149 0.000 2.110 469 D HA -0.052 4.583 4.640 -0.009 0.000 0.202 469 D C -0.009 176.208 176.300 -0.139 0.000 0.975 469 D CA 1.585 55.520 54.000 -0.109 0.000 0.839 469 D CB 0.294 41.060 40.800 -0.056 0.000 0.996 469 D HN 0.616 nan 8.370 nan 0.000 0.464 470 K N -2.242 118.046 120.400 -0.187 0.000 2.770 470 K HA 0.396 4.711 4.320 -0.009 0.000 0.289 470 K C -1.350 174.995 176.600 -0.423 0.000 1.051 470 K CA -1.078 55.007 56.287 -0.337 0.000 0.814 470 K CB 1.438 33.637 32.500 -0.501 0.000 1.512 470 K HN 0.066 nan 8.250 nan 0.000 0.368 471 R N -0.359 119.807 120.500 -0.557 0.000 2.707 471 R HA 0.503 4.838 4.340 -0.009 0.000 0.272 471 R C -1.541 174.482 176.300 -0.462 0.000 1.011 471 R CA -0.934 54.955 56.100 -0.352 0.000 0.893 471 R CB 1.499 31.759 30.300 -0.067 0.000 1.233 471 R HN 0.590 nan 8.270 nan 0.000 0.464 472 W N 0.956 122.257 121.300 0.002 0.000 2.666 472 W HA 0.517 5.171 4.660 -0.010 0.000 0.334 472 W C -0.486 176.027 176.519 -0.011 0.000 1.051 472 W CA -0.973 56.369 57.345 -0.006 0.000 1.224 472 W CB 2.573 32.024 29.460 -0.015 0.000 1.405 472 W HN 0.473 nan 8.180 nan 0.000 0.513 473 S N 2.713 118.521 115.700 0.180 0.000 2.503 473 S HA 0.550 5.015 4.470 -0.009 0.000 0.301 473 S C -2.378 172.271 174.600 0.081 0.000 1.087 473 S CA -1.495 56.762 58.200 0.096 0.000 1.042 473 S CB 1.546 64.774 63.200 0.048 0.000 1.043 473 S HN 0.044 nan 8.310 nan 0.000 0.489 474 P HA 0.108 nan 4.420 nan 0.000 0.262 474 P C -0.072 177.243 177.300 0.024 0.000 1.182 474 P CA 0.257 63.365 63.100 0.014 0.000 0.761 474 P CB 0.647 32.342 31.700 -0.008 0.000 0.795 475 S N 1.499 117.215 115.700 0.027 0.000 2.661 475 S HA 0.124 4.589 4.470 -0.009 0.000 0.275 475 S C 0.523 175.144 174.600 0.036 0.000 1.075 475 S CA -0.354 57.867 58.200 0.035 0.000 1.251 475 S CB -0.374 62.856 63.200 0.051 0.000 1.167 475 S HN 0.374 nan 8.310 nan 0.000 0.648 476 M N 2.637 122.255 119.600 0.030 0.000 2.248 476 M HA 0.314 4.789 4.480 -0.009 0.000 0.337 476 M C 0.078 176.402 176.300 0.040 0.000 1.121 476 M CA 0.008 55.334 55.300 0.043 0.000 1.155 476 M CB 0.675 33.300 32.600 0.041 0.000 1.514 476 M HN 0.205 nan 8.290 nan 0.000 0.452 477 E N 2.492 122.724 120.200 0.053 0.000 2.558 477 E HA -0.068 4.276 4.350 -0.009 0.000 0.255 477 E C 0.805 177.434 176.600 0.050 0.000 0.968 477 E CA 0.615 57.045 56.400 0.050 0.000 0.939 477 E CB 0.718 30.453 29.700 0.059 0.000 0.921 477 E HN 0.728 nan 8.360 nan 0.000 0.477 478 S N 3.095 118.819 115.700 0.039 0.000 2.370 478 S HA -0.162 4.303 4.470 -0.009 0.000 0.226 478 S C 1.844 176.475 174.600 0.052 0.000 1.033 478 S CA 1.734 59.955 58.200 0.036 0.000 1.011 478 S CB -0.452 62.764 63.200 0.028 0.000 0.852 478 S HN 0.684 nan 8.310 nan 0.000 0.457 479 G N 0.504 109.337 108.800 0.056 0.000 2.422 479 G HA2 -0.194 3.760 3.960 -0.009 0.000 0.218 479 G HA3 -0.194 3.760 3.960 -0.009 0.000 0.218 479 G C 1.364 176.317 174.900 0.089 0.000 1.146 479 G CA 1.125 46.264 45.100 0.066 0.000 0.769 479 G HN 0.625 nan 8.290 nan 0.000 0.547 480 E N 0.616 120.874 120.200 0.095 0.000 2.150 480 E HA -0.061 4.283 4.350 -0.009 0.000 0.193 480 E C 2.349 179.046 176.600 0.161 0.000 0.985 480 E CA 0.809 57.286 56.400 0.129 0.000 0.814 480 E CB -0.289 29.486 29.700 0.124 0.000 0.752 480 E HN 0.452 nan 8.360 nan 0.000 0.466 481 R N 0.212 120.784 120.500 0.119 0.000 2.081 481 R HA -0.148 4.186 4.340 -0.009 0.000 0.235 481 R C 1.595 177.992 176.300 0.162 0.000 1.131 481 R CA 1.635 57.798 56.100 0.104 0.000 0.960 481 R CB -0.072 30.241 30.300 0.022 0.000 0.856 481 R HN 0.134 nan 8.270 nan 0.000 0.436 482 E N 0.378 120.666 120.200 0.147 0.000 2.076 482 E HA -0.145 4.200 4.350 -0.009 0.000 0.190 482 E C 1.988 178.702 176.600 0.191 0.000 0.979 482 E CA 0.555 57.062 56.400 0.179 0.000 0.807 482 E CB -0.335 29.440 29.700 0.124 0.000 0.761 482 E HN 0.336 nan 8.360 nan 0.000 0.454 483 R N 0.769 121.366 120.500 0.161 0.000 2.113 483 R HA -0.162 4.172 4.340 -0.009 0.000 0.244 483 R C 2.517 178.939 176.300 0.202 0.000 1.142 483 R CA 1.358 57.547 56.100 0.150 0.000 0.953 483 R CB -0.348 30.041 30.300 0.148 0.000 0.860 483 R HN 0.128 nan 8.270 nan 0.000 0.438 484 L N -0.936 120.478 121.223 0.319 0.000 1.994 484 L HA -0.217 4.117 4.340 -0.009 0.000 0.208 484 L C 2.480 179.543 176.870 0.321 0.000 1.071 484 L CA 1.369 56.502 54.840 0.490 0.000 0.745 484 L CB -0.707 41.773 42.059 0.701 0.000 0.892 484 L HN 0.249 nan 8.230 nan 0.000 0.431 485 Y N 0.957 121.355 120.300 0.164 0.000 2.181 485 Y HA -0.237 4.305 4.550 -0.013 0.000 0.288 485 Y C 2.757 178.643 175.900 -0.022 0.000 1.146 485 Y CA 1.465 59.568 58.100 0.004 0.000 1.164 485 Y CB -0.254 38.288 38.460 0.135 0.000 0.982 485 Y HN -0.014 nan 8.280 nan 0.000 0.515 486 R N -0.241 120.242 120.500 -0.029 0.000 2.073 486 R HA -0.165 4.169 4.340 -0.009 0.000 0.234 486 R C 1.984 178.146 176.300 -0.231 0.000 1.134 486 R CA 1.430 57.439 56.100 -0.151 0.000 0.952 486 R CB -0.344 29.923 30.300 -0.056 0.000 0.850 486 R HN 0.315 nan 8.270 nan 0.000 0.433 487 N N -0.186 118.374 118.700 -0.233 0.000 2.149 487 N HA -0.216 4.519 4.740 -0.009 0.000 0.188 487 N C 1.238 176.358 175.510 -0.650 0.000 1.019 487 N CA 1.074 53.857 53.050 -0.445 0.000 0.857 487 N CB -0.303 37.866 38.487 -0.530 0.000 0.997 487 N HN 0.334 nan 8.380 nan 0.000 0.426 488 W N 2.027 122.869 121.300 -0.764 0.000 2.407 488 W HA -0.005 4.647 4.660 -0.013 0.000 0.305 488 W C 1.969 178.203 176.519 -0.474 0.000 1.196 488 W CA 1.145 58.097 57.345 -0.655 0.000 1.311 488 W CB -0.050 28.867 29.460 -0.904 0.000 1.135 488 W HN -0.067 nan 8.180 nan 0.000 0.514 489 K N 0.155 120.307 120.400 -0.414 0.000 2.148 489 K HA -0.155 4.160 4.320 -0.009 0.000 0.204 489 K C 1.936 178.248 176.600 -0.481 0.000 1.050 489 K CA 1.502 57.479 56.287 -0.517 0.000 0.942 489 K CB -0.207 32.042 32.500 -0.419 0.000 0.724 489 K HN 0.140 nan 8.250 nan 0.000 0.446 490 K N 0.574 120.731 120.400 -0.404 0.000 2.057 490 K HA -0.099 4.216 4.320 -0.009 0.000 0.206 490 K C 2.209 178.593 176.600 -0.361 0.000 1.050 490 K CA 1.237 57.326 56.287 -0.331 0.000 0.935 490 K CB -0.127 32.207 32.500 -0.277 0.000 0.715 490 K HN 0.103 nan 8.250 nan 0.000 0.439 491 A N 1.020 123.568 122.820 -0.453 0.000 1.877 491 A HA -0.139 4.176 4.320 -0.009 0.000 0.216 491 A C 2.368 179.705 177.584 -0.412 0.000 1.186 491 A CA 1.518 53.313 52.037 -0.404 0.000 0.620 491 A CB -0.772 17.979 19.000 -0.414 0.000 0.822 491 A HN 0.071 nan 8.150 nan 0.000 0.443 492 V N -0.072 119.470 119.914 -0.620 0.000 2.287 492 V HA -0.272 3.842 4.120 -0.009 0.000 0.248 492 V C 2.756 178.642 176.094 -0.346 0.000 1.053 492 V CA 2.575 64.543 62.300 -0.555 0.000 1.027 492 V CB -1.402 29.948 31.823 -0.788 0.000 0.646 492 V HN 0.631 nan 8.190 nan 0.000 0.447 493 T N -0.454 113.894 114.554 -0.344 0.000 2.674 493 T HA -0.175 4.169 4.350 -0.009 0.000 0.265 493 T C 1.995 176.602 174.700 -0.155 0.000 1.039 493 T CA 1.225 63.167 62.100 -0.264 0.000 1.150 493 T CB -0.242 68.465 68.868 -0.270 0.000 0.864 493 T HN 0.300 nan 8.240 nan 0.000 0.427 494 K N 0.938 121.251 120.400 -0.145 0.000 2.147 494 K HA 0.010 4.325 4.320 -0.009 0.000 0.205 494 K C 2.472 179.072 176.600 0.000 0.000 1.049 494 K CA 1.051 57.298 56.287 -0.065 0.000 0.936 494 K CB -0.858 31.589 32.500 -0.089 0.000 0.722 494 K HN 0.322 nan 8.250 nan 0.000 0.446 495 T N 1.522 116.048 114.554 -0.046 0.000 2.821 495 T HA -0.054 4.291 4.350 -0.009 0.000 0.267 495 T C 1.819 176.584 174.700 0.107 0.000 1.046 495 T CA 0.927 63.045 62.100 0.029 0.000 1.139 495 T CB 0.013 68.850 68.868 -0.052 0.000 0.871 495 T HN 0.036 nan 8.240 nan 0.000 0.454 496 M N 1.124 120.755 119.600 0.051 0.000 2.254 496 M HA 0.037 4.512 4.480 -0.009 0.000 0.265 496 M C 2.100 178.515 176.300 0.192 0.000 1.066 496 M CA 1.216 56.589 55.300 0.122 0.000 1.123 496 M CB -0.987 31.707 32.600 0.157 0.000 1.388 496 M HN 0.371 nan 8.290 nan 0.000 0.425 497 E N -1.171 119.146 120.200 0.195 0.000 2.077 497 E HA -0.247 4.098 4.350 -0.009 0.000 0.193 497 E C 1.804 178.468 176.600 0.107 0.000 0.989 497 E CA 1.283 57.789 56.400 0.176 0.000 0.800 497 E CB -0.292 29.492 29.700 0.140 0.000 0.746 497 E HN 0.602 nan 8.360 nan 0.000 0.452 498 W N 1.282 122.578 121.300 -0.008 0.000 2.358 498 W HA -0.208 4.446 4.660 -0.010 0.000 0.303 498 W C 1.998 178.500 176.519 -0.029 0.000 1.208 498 W CA 1.133 58.464 57.345 -0.023 0.000 1.274 498 W CB -0.416 29.023 29.460 -0.035 0.000 1.138 498 W HN -0.203 nan 8.180 nan 0.000 0.515 499 V N 1.379 121.227 119.914 -0.110 0.000 2.392 499 V HA -0.338 3.776 4.120 -0.009 0.000 0.249 499 V C 2.076 177.958 176.094 -0.354 0.000 1.059 499 V CA 2.443 64.554 62.300 -0.314 0.000 1.051 499 V CB -0.891 30.904 31.823 -0.046 0.000 0.658 499 V HN 0.119 nan 8.190 nan 0.000 0.455 500 D N 0.314 120.573 120.400 -0.234 0.000 2.117 500 D HA -0.159 4.476 4.640 -0.009 0.000 0.198 500 D C 2.003 178.145 176.300 -0.262 0.000 0.982 500 D CA 1.542 55.402 54.000 -0.233 0.000 0.828 500 D CB -0.223 40.445 40.800 -0.219 0.000 0.967 500 D HN 0.785 nan 8.370 nan 0.000 0.464 501 E N 0.715 120.734 120.200 -0.302 0.000 2.476 501 E HA -0.014 4.331 4.350 -0.009 0.000 0.191 501 E C -0.204 176.143 176.600 -0.423 0.000 1.064 501 E CA -0.210 56.020 56.400 -0.283 0.000 0.866 501 E CB -0.058 29.532 29.700 -0.182 0.000 0.952 501 E HN -0.033 nan 8.360 nan 0.000 0.492 502 D N 1.396 121.413 120.400 -0.638 0.000 2.365 502 D HA 0.060 4.695 4.640 -0.009 0.000 0.237 502 D C -0.826 175.243 176.300 -0.386 0.000 1.190 502 D CA -0.484 53.058 54.000 -0.764 0.000 0.867 502 D CB 1.179 41.151 40.800 -1.380 0.000 1.050 502 D HN -0.124 nan 8.370 nan 0.000 0.491 503 V N 5.440 125.211 119.914 -0.238 0.000 2.339 503 V HA 0.194 4.308 4.120 -0.009 0.000 0.261 503 V C 0.623 176.661 176.094 -0.093 0.000 1.058 503 V CA -0.422 61.795 62.300 -0.138 0.000 0.897 503 V CB 0.626 32.394 31.823 -0.093 0.000 1.052 503 V HN 0.525 nan 8.190 nan 0.000 0.480 504 E N 0.000 120.148 120.200 -0.087 0.000 2.725 504 E HA 0.000 4.345 4.350 -0.009 0.000 0.291 504 E CA 0.000 56.372 56.400 -0.046 0.000 0.976 504 E CB 0.000 29.674 29.700 -0.044 0.000 0.812 504 E HN 0.000 nan 8.360 nan 0.000 0.440