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 2b3f_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLEIFSWWA GDEGPALEAL IRLYKQKYPG VEVINATVTG GAGVNARAVL DATA SEQUENCE KTRMLGGDPP DTFQVHAGME LIGTWVVANR MEDLSALFRQ EGWLQAFPKG DATA SEQUENCE LIDLISYKGG IWSVPVNIHR SNVMWYLPAK LKGWGVNPPR TWDKFLATCQ DATA SEQUENCE TLKQKGLEAP LALGENWTQQ HLWESVALAV LGPDDWNNLW NGKLKFTDPK DATA SEQUENCE AVRAWEVFGR VLDCANKDAA GLSWQQAVDR VVQGKAAFNI MGDWAAGYMT DATA SEQUENCE TTLKLKPGTD FAWAPSPGTQ GVFMMLSDSF GLPKGAKNRQ NAINWLRLVG DATA SEQUENCE SKEGQDTSNP LKGSIAARLD SDPSKYNAYG QSAMRDWRSN RIVGSLVHGA DATA SEQUENCE VAPESFMSQF GTVMEIFLQT RNPQAAANAA QAIADQVGLG RL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.625 32.600 0.042 0.000 1.302 2 K N 1.995 122.409 120.400 0.022 0.000 2.482 2 K HA 0.894 5.214 4.320 -0.001 0.000 0.257 2 K C -1.617 174.976 176.600 -0.012 0.000 0.969 2 K CA -1.037 55.255 56.287 0.008 0.000 0.842 2 K CB 3.420 35.917 32.500 -0.005 0.000 1.359 2 K HN 0.509 nan 8.250 nan 0.000 0.441 3 L N 1.022 122.211 121.223 -0.057 0.000 2.516 3 L HA 0.313 4.653 4.340 -0.001 0.000 0.267 3 L C -1.515 175.242 176.870 -0.188 0.000 0.957 3 L CA -0.096 54.659 54.840 -0.143 0.000 0.860 3 L CB 2.002 43.915 42.059 -0.243 0.000 1.265 3 L HN 0.703 nan 8.230 nan 0.000 0.403 4 E N 5.611 125.715 120.200 -0.159 0.000 2.092 4 E HA 0.482 4.831 4.350 -0.001 0.000 0.271 4 E C -1.286 175.219 176.600 -0.158 0.000 0.919 4 E CA -0.507 55.819 56.400 -0.124 0.000 0.760 4 E CB 0.942 30.618 29.700 -0.041 0.000 1.106 4 E HN 0.681 nan 8.360 nan 0.000 0.408 5 I N 5.460 125.894 120.570 -0.227 0.000 2.339 5 I HA 0.274 4.443 4.170 -0.001 0.000 0.290 5 I C -0.587 175.532 176.117 0.004 0.000 0.994 5 I CA -0.764 60.384 61.300 -0.254 0.000 1.191 5 I CB 0.892 38.537 38.000 -0.592 0.000 1.343 5 I HN 0.505 nan 8.210 nan 0.000 0.458 6 F N 7.079 127.037 119.950 0.012 0.000 2.415 6 F HA 0.636 5.163 4.527 -0.001 0.000 0.348 6 F C 0.253 176.082 175.800 0.047 0.000 1.119 6 F CA 0.108 58.136 58.000 0.046 0.000 1.069 6 F CB 1.085 40.134 39.000 0.082 0.000 1.124 6 F HN 0.579 nan 8.300 nan 0.000 0.472 7 S N 3.606 119.158 115.700 -0.247 0.000 2.661 7 S HA 0.318 4.788 4.470 -0.001 0.000 0.268 7 S C -1.196 173.211 174.600 -0.321 0.000 1.162 7 S CA -0.733 57.254 58.200 -0.355 0.000 0.817 7 S CB 0.512 63.425 63.200 -0.478 0.000 1.141 7 S HN 0.907 nan 8.310 nan 0.000 0.477 8 W N -0.574 120.407 121.300 -0.532 0.000 2.926 8 W HA 0.630 5.289 4.660 -0.001 0.000 0.419 8 W C -0.823 175.628 176.519 -0.114 0.000 0.993 8 W CA -1.154 55.994 57.345 -0.327 0.000 2.025 8 W CB 0.127 29.413 29.460 -0.291 0.000 1.152 8 W HN 0.461 nan 8.180 nan 0.000 0.659 9 W N 3.026 124.283 121.300 -0.072 0.000 1.496 9 W HA 0.636 5.295 4.660 -0.001 0.000 0.422 9 W C 0.132 176.665 176.519 0.023 0.000 0.638 9 W CA -1.773 55.548 57.345 -0.040 0.000 2.105 9 W CB -0.988 28.429 29.460 -0.071 0.000 1.639 9 W HN 0.049 nan 8.180 nan 0.000 0.304 10 A N 0.357 123.321 122.820 0.240 0.000 2.271 10 A HA 0.799 5.118 4.320 -0.001 0.000 0.288 10 A C 1.140 178.808 177.584 0.140 0.000 1.094 10 A CA 0.577 52.703 52.037 0.147 0.000 0.828 10 A CB 0.173 19.232 19.000 0.099 0.000 1.091 10 A HN 0.775 nan 8.150 nan 0.000 0.493 11 G N 1.237 110.093 108.800 0.092 0.000 2.622 11 G HA2 -0.385 3.574 3.960 -0.001 0.000 0.307 11 G HA3 -0.385 3.574 3.960 -0.001 0.000 0.307 11 G C 0.417 175.372 174.900 0.090 0.000 1.226 11 G CA 1.490 46.634 45.100 0.073 0.000 0.997 11 G HN 1.641 nan 8.290 nan 0.000 0.551 12 D N 0.682 121.135 120.400 0.088 0.000 2.363 12 D HA 0.119 4.758 4.640 -0.001 0.000 0.226 12 D C 1.727 178.130 176.300 0.171 0.000 1.020 12 D CA 1.508 55.582 54.000 0.124 0.000 0.892 12 D CB -0.111 40.786 40.800 0.162 0.000 0.900 12 D HN 0.682 nan 8.370 nan 0.000 0.531 13 E N 0.125 120.441 120.200 0.193 0.000 2.435 13 E HA 0.041 4.391 4.350 -0.001 0.000 0.195 13 E C 1.996 178.658 176.600 0.105 0.000 1.029 13 E CA 0.503 57.032 56.400 0.217 0.000 0.865 13 E CB 0.131 30.045 29.700 0.356 0.000 0.833 13 E HN 0.543 nan 8.360 nan 0.000 0.510 14 G N 2.244 111.117 108.800 0.121 0.000 2.511 14 G HA2 -0.108 3.852 3.960 -0.001 0.000 0.217 14 G HA3 -0.108 3.852 3.960 -0.001 0.000 0.217 14 G C -0.930 173.993 174.900 0.039 0.000 1.133 14 G CA -0.011 45.150 45.100 0.102 0.000 0.792 14 G HN 0.196 nan 8.290 nan 0.000 0.539 15 P HA -0.187 nan 4.420 nan 0.000 0.216 15 P C 2.296 179.584 177.300 -0.021 0.000 1.157 15 P CA 2.236 65.341 63.100 0.009 0.000 0.880 15 P CB -0.071 31.637 31.700 0.012 0.000 0.791 16 A N -0.868 121.904 122.820 -0.080 0.000 1.877 16 A HA -0.199 4.120 4.320 -0.001 0.000 0.216 16 A C 2.180 179.717 177.584 -0.079 0.000 1.186 16 A CA 1.739 53.704 52.037 -0.121 0.000 0.620 16 A CB -1.720 17.141 19.000 -0.232 0.000 0.822 16 A HN 0.181 nan 8.150 nan 0.000 0.443 17 L N 0.111 121.288 121.223 -0.076 0.000 2.042 17 L HA -0.175 4.164 4.340 -0.001 0.000 0.210 17 L C 2.122 179.081 176.870 0.147 0.000 1.076 17 L CA 2.573 57.486 54.840 0.122 0.000 0.749 17 L CB -0.681 41.551 42.059 0.288 0.000 0.893 17 L HN 0.533 nan 8.230 nan 0.000 0.432 18 E N -0.515 119.739 120.200 0.091 0.000 2.110 18 E HA -0.177 4.173 4.350 -0.001 0.000 0.193 18 E C 2.205 178.855 176.600 0.083 0.000 0.988 18 E CA 1.104 57.554 56.400 0.084 0.000 0.804 18 E CB -0.320 29.416 29.700 0.059 0.000 0.745 18 E HN 0.670 nan 8.360 nan 0.000 0.458 19 A N 0.933 123.788 122.820 0.058 0.000 1.902 19 A HA -0.156 4.163 4.320 -0.001 0.000 0.217 19 A C 2.158 179.790 177.584 0.080 0.000 1.181 19 A CA 1.014 53.079 52.037 0.047 0.000 0.623 19 A CB -0.595 18.410 19.000 0.009 0.000 0.818 19 A HN 0.147 nan 8.150 nan 0.000 0.443 20 L N -0.596 120.691 121.223 0.107 0.000 2.046 20 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 20 L C 2.470 179.527 176.870 0.312 0.000 1.077 20 L CA 1.247 56.180 54.840 0.155 0.000 0.747 20 L CB -0.462 41.682 42.059 0.142 0.000 0.896 20 L HN 0.386 nan 8.230 nan 0.000 0.432 21 I N -0.748 120.012 120.570 0.318 0.000 2.286 21 I HA -0.279 3.890 4.170 -0.001 0.000 0.248 21 I C 2.754 179.024 176.117 0.255 0.000 1.115 21 I CA 1.140 62.617 61.300 0.296 0.000 1.392 21 I CB -0.287 37.792 38.000 0.132 0.000 1.065 21 I HN 0.212 nan 8.210 nan 0.000 0.418 22 R N 0.166 120.767 120.500 0.169 0.000 2.081 22 R HA -0.179 4.161 4.340 -0.001 0.000 0.235 22 R C 2.306 178.679 176.300 0.123 0.000 1.131 22 R CA 1.247 57.421 56.100 0.122 0.000 0.960 22 R CB -0.491 29.854 30.300 0.075 0.000 0.856 22 R HN 0.211 nan 8.270 nan 0.000 0.436 23 L N -0.088 121.211 121.223 0.126 0.000 2.012 23 L HA -0.234 4.106 4.340 -0.001 0.000 0.210 23 L C 2.184 179.132 176.870 0.130 0.000 1.073 23 L CA 1.687 56.583 54.840 0.092 0.000 0.748 23 L CB -0.628 41.475 42.059 0.075 0.000 0.891 23 L HN 0.135 nan 8.230 nan 0.000 0.431 24 Y N 0.174 120.562 120.300 0.147 0.000 2.145 24 Y HA -0.298 4.251 4.550 -0.001 0.000 0.286 24 Y C 2.428 178.445 175.900 0.195 0.000 1.145 24 Y CA 1.957 60.205 58.100 0.248 0.000 1.148 24 Y CB -0.061 38.657 38.460 0.429 0.000 0.981 24 Y HN 0.123 nan 8.280 nan 0.000 0.507 25 K N -0.215 120.360 120.400 0.291 0.000 2.148 25 K HA -0.198 4.122 4.320 -0.001 0.000 0.204 25 K C 2.107 178.720 176.600 0.023 0.000 1.050 25 K CA 1.550 57.939 56.287 0.169 0.000 0.942 25 K CB -0.177 32.423 32.500 0.167 0.000 0.724 25 K HN 0.506 nan 8.250 nan 0.000 0.446 26 Q N 0.792 120.585 119.800 -0.012 0.000 2.084 26 Q HA -0.166 4.173 4.340 -0.001 0.000 0.202 26 Q C 1.817 177.708 176.000 -0.182 0.000 0.978 26 Q CA 1.523 57.283 55.803 -0.071 0.000 0.844 26 Q CB 0.002 28.703 28.738 -0.061 0.000 0.898 26 Q HN 0.264 nan 8.270 nan 0.000 0.426 27 K N -0.554 119.642 120.400 -0.340 0.000 2.167 27 K HA -0.072 4.248 4.320 -0.001 0.000 0.203 27 K C -0.085 176.008 176.600 -0.846 0.000 1.052 27 K CA 0.757 56.633 56.287 -0.685 0.000 0.956 27 K CB 0.343 32.215 32.500 -1.046 0.000 0.735 27 K HN 0.141 nan 8.250 nan 0.000 0.451 28 Y N 0.190 120.346 120.300 -0.240 0.000 2.584 28 Y HA 0.211 4.760 4.550 -0.001 0.000 0.358 28 Y C -2.076 173.766 175.900 -0.097 0.000 1.028 28 Y CA -2.695 55.271 58.100 -0.222 0.000 1.148 28 Y CB 0.833 39.028 38.460 -0.443 0.000 1.126 28 Y HN -0.015 nan 8.280 nan 0.000 0.658 29 P HA -0.117 nan 4.420 nan 0.000 0.222 29 P C 1.645 178.986 177.300 0.067 0.000 1.147 29 P CA 1.435 64.562 63.100 0.044 0.000 0.790 29 P CB 0.337 32.045 31.700 0.013 0.000 0.780 30 G N 0.238 109.085 108.800 0.078 0.000 2.448 30 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.219 30 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.219 30 G C 0.590 175.542 174.900 0.085 0.000 1.127 30 G CA 0.228 45.371 45.100 0.072 0.000 0.766 30 G HN 0.228 nan 8.290 nan 0.000 0.552 31 V N 0.770 120.762 119.914 0.130 0.000 2.461 31 V HA 0.299 4.418 4.120 -0.001 0.000 0.275 31 V C -0.092 176.081 176.094 0.132 0.000 1.047 31 V CA -0.892 61.499 62.300 0.152 0.000 0.955 31 V CB 1.519 33.513 31.823 0.285 0.000 0.988 31 V HN 0.349 nan 8.190 nan 0.000 0.471 32 E N 4.497 124.745 120.200 0.079 0.000 2.152 32 E HA 0.355 4.705 4.350 -0.001 0.000 0.285 32 E C -0.910 175.705 176.600 0.025 0.000 1.043 32 E CA -0.264 56.166 56.400 0.051 0.000 0.839 32 E CB 1.231 30.948 29.700 0.028 0.000 1.069 32 E HN 0.476 nan 8.360 nan 0.000 0.399 33 V N 6.672 126.595 119.914 0.015 0.000 2.364 33 V HA 0.276 4.395 4.120 -0.001 0.000 0.272 33 V C -0.003 176.047 176.094 -0.074 0.000 1.036 33 V CA -0.627 61.635 62.300 -0.064 0.000 0.880 33 V CB 0.758 32.534 31.823 -0.078 0.000 0.991 33 V HN 0.637 nan 8.190 nan 0.000 0.460 34 I N 4.824 125.334 120.570 -0.100 0.000 2.301 34 I HA 0.259 4.428 4.170 -0.001 0.000 0.292 34 I C 0.550 176.602 176.117 -0.108 0.000 1.046 34 I CA 0.126 61.380 61.300 -0.077 0.000 1.282 34 I CB 0.671 38.638 38.000 -0.054 0.000 1.409 34 I HN 0.465 nan 8.210 nan 0.000 0.484 35 N N 6.147 124.797 118.700 -0.083 0.000 2.555 35 N HA 0.313 5.052 4.740 -0.001 0.000 0.244 35 N C -0.348 175.119 175.510 -0.072 0.000 1.114 35 N CA -0.258 52.742 53.050 -0.083 0.000 0.963 35 N CB 0.768 39.229 38.487 -0.043 0.000 1.276 35 N HN 0.640 nan 8.380 nan 0.000 0.510 36 A N 2.939 125.704 122.820 -0.092 0.000 3.015 36 A HA 0.270 4.590 4.320 -0.001 0.000 0.293 36 A C 0.464 177.885 177.584 -0.272 0.000 1.572 36 A CA -0.659 51.305 52.037 -0.122 0.000 1.274 36 A CB -0.877 18.099 19.000 -0.039 0.000 1.156 36 A HN 0.572 nan 8.150 nan 0.000 0.562 37 T N -0.955 113.480 114.554 -0.198 0.000 2.889 37 T HA 0.520 4.869 4.350 -0.001 0.000 0.291 37 T C -0.183 174.365 174.700 -0.253 0.000 0.995 37 T CA -0.565 61.403 62.100 -0.220 0.000 1.092 37 T CB 1.426 70.256 68.868 -0.063 0.000 0.954 37 T HN 0.208 nan 8.240 nan 0.000 0.506 38 V N 3.790 123.522 119.914 -0.303 0.000 2.334 38 V HA 0.299 4.419 4.120 -0.001 0.000 0.281 38 V C 0.602 176.663 176.094 -0.056 0.000 1.016 38 V CA -0.814 61.373 62.300 -0.190 0.000 0.832 38 V CB 1.164 32.851 31.823 -0.227 0.000 0.999 38 V HN 1.122 nan 8.190 nan 0.000 0.439 39 T N 3.880 118.422 114.554 -0.020 0.000 2.870 39 T HA 0.561 4.911 4.350 -0.001 0.000 0.300 39 T C 0.471 175.184 174.700 0.021 0.000 0.989 39 T CA 0.349 62.467 62.100 0.029 0.000 1.139 39 T CB 0.832 69.715 68.868 0.026 0.000 0.920 39 T HN 1.234 nan 8.240 nan 0.000 0.537 40 G N 1.620 110.451 108.800 0.051 0.000 2.046 40 G HA2 0.441 4.401 3.960 -0.001 0.000 0.245 40 G HA3 0.441 4.401 3.960 -0.001 0.000 0.245 40 G C -0.078 174.791 174.900 -0.052 0.000 1.723 40 G CA -0.631 44.474 45.100 0.009 0.000 0.909 40 G HN 0.877 nan 8.290 nan 0.000 0.737 41 G N 0.339 109.209 108.800 0.117 0.000 2.391 41 G HA2 0.538 4.498 3.960 -0.001 0.000 0.234 41 G HA3 0.538 4.498 3.960 -0.001 0.000 0.234 41 G C 1.394 175.814 174.900 -0.799 0.000 1.284 41 G CA 1.617 46.763 45.100 0.078 0.000 0.873 41 G HN 2.484 nan 8.290 nan 0.000 0.549 42 A N 0.619 122.827 122.820 -1.020 0.000 2.861 42 A HA 0.142 4.462 4.320 -0.001 0.000 0.261 42 A C 2.376 179.097 177.584 -1.440 0.000 1.351 42 A CA 1.884 53.206 52.037 -1.192 0.000 0.904 42 A CB -1.440 16.488 19.000 -1.787 0.000 1.076 42 A HN 3.039 nan 8.150 nan 0.000 0.729 43 G N -3.687 103.780 108.800 -2.220 0.000 2.155 43 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.257 43 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.257 43 G C 1.248 175.569 174.900 -0.964 0.000 0.983 43 G CA 1.119 44.852 45.100 -2.278 0.000 0.676 43 G HN 1.591 nan 8.290 nan 0.000 0.528 44 V N 0.633 120.141 119.914 -0.677 0.000 2.287 44 V HA -0.246 3.874 4.120 -0.001 0.000 0.248 44 V C 2.637 178.586 176.094 -0.242 0.000 1.053 44 V CA 2.539 64.628 62.300 -0.352 0.000 1.027 44 V CB -0.411 31.286 31.823 -0.209 0.000 0.646 44 V HN 0.527 nan 8.190 nan 0.000 0.447 45 N N 0.458 119.026 118.700 -0.219 0.000 2.216 45 N HA -0.052 4.688 4.740 -0.001 0.000 0.183 45 N C 1.891 177.353 175.510 -0.080 0.000 1.017 45 N CA 1.557 54.538 53.050 -0.114 0.000 0.861 45 N CB -0.548 37.893 38.487 -0.076 0.000 0.986 45 N HN 0.485 nan 8.380 nan 0.000 0.428 46 A N 1.367 124.112 122.820 -0.125 0.000 1.933 46 A HA -0.150 4.170 4.320 -0.001 0.000 0.218 46 A C 2.267 179.932 177.584 0.134 0.000 1.175 46 A CA 1.378 53.455 52.037 0.068 0.000 0.628 46 A CB -0.530 18.555 19.000 0.141 0.000 0.814 46 A HN 0.239 nan 8.150 nan 0.000 0.444 47 R N -0.431 120.040 120.500 -0.050 0.000 2.096 47 R HA -0.164 4.176 4.340 -0.001 0.000 0.240 47 R C 2.287 178.582 176.300 -0.007 0.000 1.139 47 R CA 1.692 57.766 56.100 -0.044 0.000 0.952 47 R CB -0.402 29.823 30.300 -0.125 0.000 0.854 47 R HN 0.466 nan 8.270 nan 0.000 0.436 48 A N -0.245 122.565 122.820 -0.016 0.000 1.898 48 A HA -0.067 4.253 4.320 -0.001 0.000 0.216 48 A C 2.239 179.836 177.584 0.022 0.000 1.181 48 A CA 1.424 53.460 52.037 -0.002 0.000 0.620 48 A CB -0.384 18.606 19.000 -0.016 0.000 0.819 48 A HN 0.225 nan 8.150 nan 0.000 0.442 49 V N -0.270 119.683 119.914 0.065 0.000 2.358 49 V HA -0.195 3.925 4.120 -0.001 0.000 0.246 49 V C 2.472 178.582 176.094 0.027 0.000 1.047 49 V CA 1.785 64.147 62.300 0.103 0.000 1.035 49 V CB -0.738 31.209 31.823 0.207 0.000 0.658 49 V HN 0.569 nan 8.190 nan 0.000 0.452 50 L N 0.600 121.794 121.223 -0.047 0.000 2.046 50 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 50 L C 2.440 179.124 176.870 -0.310 0.000 1.077 50 L CA 2.261 56.816 54.840 -0.474 0.000 0.747 50 L CB -0.768 40.898 42.059 -0.655 0.000 0.896 50 L HN 0.281 nan 8.230 nan 0.000 0.432 51 K N -1.386 118.989 120.400 -0.041 0.000 2.044 51 K HA -0.200 4.120 4.320 -0.001 0.000 0.210 51 K C 1.868 178.469 176.600 0.001 0.000 1.049 51 K CA 2.129 58.493 56.287 0.128 0.000 0.927 51 K CB -0.278 32.307 32.500 0.142 0.000 0.713 51 K HN 0.419 nan 8.250 nan 0.000 0.443 52 T N 0.720 115.254 114.554 -0.033 0.000 2.684 52 T HA -0.120 4.230 4.350 -0.001 0.000 0.267 52 T C 1.839 176.482 174.700 -0.096 0.000 1.036 52 T CA 1.375 63.449 62.100 -0.042 0.000 1.148 52 T CB -0.167 68.688 68.868 -0.022 0.000 0.863 52 T HN 0.314 nan 8.240 nan 0.000 0.436 53 R N 0.230 120.634 120.500 -0.160 0.000 2.066 53 R HA 0.039 4.378 4.340 -0.001 0.000 0.232 53 R C 2.613 178.743 176.300 -0.283 0.000 1.131 53 R CA 1.151 57.126 56.100 -0.209 0.000 0.955 53 R CB -0.281 29.857 30.300 -0.270 0.000 0.851 53 R HN 0.320 nan 8.270 nan 0.000 0.432 54 M N 0.587 119.915 119.600 -0.454 0.000 2.099 54 M HA -0.117 4.362 4.480 -0.001 0.000 0.262 54 M C 2.357 178.452 176.300 -0.341 0.000 1.067 54 M CA 1.568 56.493 55.300 -0.624 0.000 1.124 54 M CB -0.765 30.962 32.600 -1.454 0.000 1.353 54 M HN 0.158 nan 8.290 nan 0.000 0.410 55 L N -0.829 120.291 121.223 -0.173 0.000 2.201 55 L HA -0.072 4.267 4.340 -0.001 0.000 0.212 55 L C 2.345 179.186 176.870 -0.048 0.000 1.105 55 L CA 0.936 55.757 54.840 -0.031 0.000 0.775 55 L CB -1.055 41.035 42.059 0.052 0.000 0.913 55 L HN 0.381 nan 8.230 nan 0.000 0.440 56 G N -0.922 107.833 108.800 -0.075 0.000 2.848 56 G HA2 0.166 4.126 3.960 -0.001 0.000 0.208 56 G HA3 0.166 4.126 3.960 -0.001 0.000 0.208 56 G C 1.229 176.090 174.900 -0.064 0.000 1.152 56 G CA 0.437 45.503 45.100 -0.058 0.000 0.789 56 G HN 0.500 nan 8.290 nan 0.000 0.531 57 G N 0.104 108.851 108.800 -0.090 0.000 2.176 57 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.252 57 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.252 57 G C 0.015 174.865 174.900 -0.084 0.000 1.024 57 G CA 0.384 45.436 45.100 -0.081 0.000 0.755 57 G HN 0.555 nan 8.290 nan 0.000 0.507 58 D N 0.450 120.782 120.400 -0.114 0.000 2.749 58 D HA 0.367 5.006 4.640 -0.001 0.000 0.338 58 D C -1.805 174.412 176.300 -0.139 0.000 1.236 58 D CA -1.629 52.312 54.000 -0.099 0.000 0.845 58 D CB 1.154 41.909 40.800 -0.075 0.000 1.080 58 D HN 0.261 nan 8.370 nan 0.000 0.497 59 P HA 0.209 nan 4.420 nan 0.000 0.271 59 P C -2.503 174.737 177.300 -0.099 0.000 1.218 59 P CA -1.074 61.921 63.100 -0.175 0.000 0.780 59 P CB 0.516 32.141 31.700 -0.124 0.000 0.901 60 P HA 0.097 nan 4.420 nan 0.000 0.275 60 P C 0.327 177.643 177.300 0.026 0.000 1.266 60 P CA -0.058 63.041 63.100 -0.001 0.000 0.793 60 P CB 0.765 32.502 31.700 0.063 0.000 1.074 61 D N -1.555 118.851 120.400 0.011 0.000 2.178 61 D HA -0.026 4.614 4.640 -0.001 0.000 0.202 61 D C 0.761 177.074 176.300 0.022 0.000 0.974 61 D CA 1.667 55.665 54.000 -0.004 0.000 0.841 61 D CB 0.131 40.897 40.800 -0.056 0.000 0.953 61 D HN 0.362 nan 8.370 nan 0.000 0.478 62 T N -1.146 113.442 114.554 0.056 0.000 2.886 62 T HA 0.449 4.799 4.350 -0.001 0.000 0.330 62 T C -2.016 172.852 174.700 0.279 0.000 1.488 62 T CA -0.913 61.250 62.100 0.105 0.000 1.054 62 T CB 0.773 69.724 68.868 0.137 0.000 1.348 62 T HN -0.024 nan 8.240 nan 0.000 0.489 63 F N 1.251 121.357 119.950 0.259 0.000 2.591 63 F HA 0.661 5.188 4.527 -0.001 0.000 0.309 63 F C -0.323 175.433 175.800 -0.075 0.000 1.098 63 F CA -1.244 56.868 58.000 0.188 0.000 0.937 63 F CB 1.576 40.564 39.000 -0.020 0.000 1.250 63 F HN 0.615 nan 8.300 nan 0.000 0.447 64 Q N 2.478 122.198 119.800 -0.133 0.000 2.274 64 Q HA 0.460 4.800 4.340 -0.001 0.000 0.280 64 Q C -1.523 174.322 176.000 -0.259 0.000 1.047 64 Q CA -0.022 55.284 55.803 -0.827 0.000 0.907 64 Q CB 1.069 29.097 28.738 -1.183 0.000 1.171 64 Q HN 0.869 nan 8.270 nan 0.000 0.381 65 V N 4.607 124.304 119.914 -0.360 0.000 2.969 65 V HA 0.275 4.395 4.120 -0.001 0.000 0.304 65 V C -1.615 174.417 176.094 -0.104 0.000 1.192 65 V CA -0.678 61.591 62.300 -0.052 0.000 0.962 65 V CB 2.200 34.139 31.823 0.193 0.000 1.045 65 V HN 1.014 nan 8.190 nan 0.000 0.428 66 H N 4.021 123.158 119.070 0.112 0.000 2.722 66 H HA 0.627 5.182 4.556 -0.001 0.000 0.328 66 H C 0.717 176.082 175.328 0.061 0.000 1.067 66 H CA 0.402 56.505 56.048 0.092 0.000 1.447 66 H CB 1.427 31.271 29.762 0.137 0.000 1.469 66 H HN 0.994 nan 8.280 nan 0.000 0.544 67 A N 3.299 126.231 122.820 0.186 0.000 2.511 67 A HA 0.470 4.790 4.320 -0.001 0.000 0.242 67 A C 1.127 178.773 177.584 0.103 0.000 1.069 67 A CA 0.718 52.823 52.037 0.113 0.000 0.763 67 A CB -0.459 18.587 19.000 0.077 0.000 1.001 67 A HN 1.038 nan 8.150 nan 0.000 0.498 68 G N 0.910 109.753 108.800 0.071 0.000 2.384 68 G HA2 -0.054 3.905 3.960 -0.001 0.000 0.200 68 G HA3 -0.054 3.905 3.960 -0.001 0.000 0.200 68 G C 0.592 175.485 174.900 -0.012 0.000 1.205 68 G CA -0.004 45.116 45.100 0.034 0.000 1.116 68 G HN 0.598 nan 8.290 nan 0.000 0.547 69 M N 0.842 120.412 119.600 -0.050 0.000 2.296 69 M HA 0.039 4.518 4.480 -0.001 0.000 0.265 69 M C 2.108 178.353 176.300 -0.092 0.000 1.064 69 M CA 2.130 57.372 55.300 -0.097 0.000 1.109 69 M CB -1.291 31.243 32.600 -0.110 0.000 1.396 69 M HN 0.767 nan 8.290 nan 0.000 0.430 70 E N 0.676 120.855 120.200 -0.035 0.000 2.038 70 E HA -0.244 4.106 4.350 -0.001 0.000 0.195 70 E C 2.049 178.638 176.600 -0.018 0.000 1.000 70 E CA 1.314 57.709 56.400 -0.008 0.000 0.803 70 E CB -0.105 29.657 29.700 0.103 0.000 0.750 70 E HN 0.323 nan 8.360 nan 0.000 0.448 71 L N 1.008 122.249 121.223 0.030 0.000 1.989 71 L HA -0.196 4.144 4.340 -0.001 0.000 0.211 71 L C 2.233 179.055 176.870 -0.081 0.000 1.071 71 L CA 1.638 56.505 54.840 0.045 0.000 0.749 71 L CB -0.514 41.594 42.059 0.081 0.000 0.890 71 L HN 0.252 nan 8.230 nan 0.000 0.431 72 I N 0.124 120.593 120.570 -0.168 0.000 2.202 72 I HA -0.125 4.045 4.170 -0.001 0.000 0.242 72 I C 2.484 178.355 176.117 -0.410 0.000 1.091 72 I CA 1.511 62.584 61.300 -0.378 0.000 1.368 72 I CB -2.287 35.412 38.000 -0.502 0.000 1.058 72 I HN 0.441 nan 8.210 nan 0.000 0.410 73 G N -0.721 107.892 108.800 -0.312 0.000 2.744 73 G HA2 -0.046 3.913 3.960 -0.001 0.000 0.211 73 G HA3 -0.046 3.913 3.960 -0.001 0.000 0.211 73 G C 1.404 176.114 174.900 -0.316 0.000 1.143 73 G CA 0.865 45.793 45.100 -0.288 0.000 0.788 73 G HN 0.357 nan 8.290 nan 0.000 0.534 74 T N -0.913 113.415 114.554 -0.376 0.000 3.571 74 T HA 0.056 4.405 4.350 -0.001 0.000 0.217 74 T C 1.673 175.976 174.700 -0.661 0.000 0.925 74 T CA 0.086 61.797 62.100 -0.648 0.000 1.376 74 T CB -0.107 68.277 68.868 -0.807 0.000 1.375 74 T HN 0.388 nan 8.240 nan 0.000 0.404 75 W N 1.145 122.406 121.300 -0.065 0.000 2.737 75 W HA 0.221 4.880 4.660 -0.001 0.000 0.262 75 W C 2.133 178.590 176.519 -0.103 0.000 1.282 75 W CA -0.272 57.051 57.345 -0.037 0.000 1.386 75 W CB -0.338 29.173 29.460 0.085 0.000 1.099 75 W HN 0.048 nan 8.180 nan 0.000 0.621 76 V N 0.711 120.576 119.914 -0.081 0.000 2.255 76 V HA -0.279 3.841 4.120 -0.001 0.000 0.243 76 V C 2.284 178.181 176.094 -0.329 0.000 1.038 76 V CA 2.040 64.107 62.300 -0.388 0.000 1.008 76 V CB -1.242 30.169 31.823 -0.688 0.000 0.645 76 V HN 0.157 nan 8.190 nan 0.000 0.449 77 V N -0.511 119.241 119.914 -0.270 0.000 2.594 77 V HA -0.097 4.023 4.120 -0.001 0.000 0.253 77 V C 2.214 178.259 176.094 -0.081 0.000 1.069 77 V CA 1.845 64.057 62.300 -0.147 0.000 1.082 77 V CB -1.358 30.372 31.823 -0.156 0.000 0.680 77 V HN 0.394 nan 8.190 nan 0.000 0.469 78 A N 0.018 122.797 122.820 -0.068 0.000 2.238 78 A HA 0.142 4.462 4.320 -0.001 0.000 0.208 78 A C 1.021 178.644 177.584 0.065 0.000 1.177 78 A CA 0.580 52.629 52.037 0.020 0.000 0.804 78 A CB -1.177 17.876 19.000 0.087 0.000 0.823 78 A HN 0.836 nan 8.150 nan 0.000 0.482 79 N N -1.410 117.302 118.700 0.020 0.000 2.754 79 N HA -0.152 4.587 4.740 -0.001 0.000 0.248 79 N C 0.468 176.035 175.510 0.095 0.000 1.093 79 N CA 0.589 53.663 53.050 0.040 0.000 0.699 79 N CB -0.435 38.084 38.487 0.053 0.000 1.016 79 N HN 0.385 nan 8.380 nan 0.000 0.552 80 R N -0.684 119.898 120.500 0.136 0.000 2.397 80 R HA 0.265 4.605 4.340 -0.001 0.000 0.241 80 R C 0.089 176.488 176.300 0.166 0.000 0.914 80 R CA 0.400 56.591 56.100 0.152 0.000 1.071 80 R CB 0.338 30.755 30.300 0.195 0.000 1.116 80 R HN 0.274 nan 8.270 nan 0.000 0.524 81 M N 0.522 120.242 119.600 0.199 0.000 2.528 81 M HA 0.363 4.843 4.480 -0.001 0.000 0.321 81 M C 0.021 176.561 176.300 0.400 0.000 1.153 81 M CA -0.848 54.620 55.300 0.280 0.000 0.951 81 M CB 1.805 34.604 32.600 0.333 0.000 1.705 81 M HN -0.146 nan 8.290 nan 0.000 0.451 82 E N 1.077 121.481 120.200 0.340 0.000 2.331 82 E HA 0.109 4.458 4.350 -0.001 0.000 0.272 82 E C -0.846 175.920 176.600 0.277 0.000 1.036 82 E CA -0.449 56.130 56.400 0.298 0.000 0.864 82 E CB 1.067 30.871 29.700 0.173 0.000 1.035 82 E HN 0.390 nan 8.360 nan 0.000 0.408 83 D N 2.646 123.081 120.400 0.058 0.000 2.383 83 D HA 0.007 4.647 4.640 -0.001 0.000 0.252 83 D C 0.208 176.405 176.300 -0.172 0.000 1.166 83 D CA 0.172 53.918 54.000 -0.423 0.000 0.879 83 D CB 0.702 41.255 40.800 -0.412 0.000 1.164 83 D HN 0.364 nan 8.370 nan 0.000 0.462 84 L N 2.806 123.928 121.223 -0.169 0.000 2.700 84 L HA 0.073 4.412 4.340 -0.001 0.000 0.234 84 L C 2.064 179.036 176.870 0.171 0.000 1.156 84 L CA -0.247 54.659 54.840 0.110 0.000 0.946 84 L CB -0.022 42.248 42.059 0.352 0.000 1.216 84 L HN 0.270 nan 8.230 nan 0.000 0.493 85 S N 1.298 116.964 115.700 -0.058 0.000 2.365 85 S HA -0.275 4.195 4.470 -0.001 0.000 0.225 85 S C 2.299 176.951 174.600 0.086 0.000 1.039 85 S CA 1.772 59.955 58.200 -0.029 0.000 1.033 85 S CB -0.130 62.996 63.200 -0.122 0.000 0.887 85 S HN 0.585 nan 8.310 nan 0.000 0.447 86 A N 1.039 123.885 122.820 0.044 0.000 1.898 86 A HA -0.016 4.303 4.320 -0.001 0.000 0.216 86 A C 2.123 179.717 177.584 0.017 0.000 1.181 86 A CA 1.333 53.385 52.037 0.026 0.000 0.620 86 A CB -0.655 18.349 19.000 0.006 0.000 0.819 86 A HN 0.410 nan 8.150 nan 0.000 0.442 87 L N -1.590 119.662 121.223 0.048 0.000 2.046 87 L HA -0.057 4.283 4.340 -0.001 0.000 0.208 87 L C 2.152 178.897 176.870 -0.208 0.000 1.077 87 L CA 1.818 56.620 54.840 -0.065 0.000 0.747 87 L CB -0.737 41.342 42.059 0.032 0.000 0.896 87 L HN 0.344 nan 8.230 nan 0.000 0.432 88 F N 0.020 119.937 119.950 -0.054 0.000 2.126 88 F HA -0.196 4.331 4.527 -0.001 0.000 0.299 88 F C 2.636 178.381 175.800 -0.093 0.000 1.096 88 F CA 1.630 59.660 58.000 0.051 0.000 1.255 88 F CB -0.430 38.711 39.000 0.234 0.000 0.997 88 F HN 0.033 nan 8.300 nan 0.000 0.479 89 R N -0.225 120.331 120.500 0.093 0.000 2.070 89 R HA -0.224 4.115 4.340 -0.001 0.000 0.233 89 R C 2.236 178.473 176.300 -0.105 0.000 1.137 89 R CA 1.646 57.750 56.100 0.007 0.000 0.945 89 R CB -0.785 29.522 30.300 0.012 0.000 0.845 89 R HN 0.377 nan 8.270 nan 0.000 0.430 90 Q N 0.827 120.533 119.800 -0.156 0.000 2.112 90 Q HA -0.199 4.140 4.340 -0.001 0.000 0.206 90 Q C 1.143 176.956 176.000 -0.311 0.000 0.987 90 Q CA 1.622 57.303 55.803 -0.203 0.000 0.858 90 Q CB 0.167 28.786 28.738 -0.197 0.000 0.905 90 Q HN 0.248 nan 8.270 nan 0.000 0.420 91 E N -1.154 118.706 120.200 -0.566 0.000 2.479 91 E HA 0.080 4.429 4.350 -0.001 0.000 0.193 91 E C 0.837 177.098 176.600 -0.565 0.000 1.049 91 E CA 0.685 56.607 56.400 -0.796 0.000 0.870 91 E CB 0.717 29.306 29.700 -1.852 0.000 0.944 91 E HN 0.595 nan 8.360 nan 0.000 0.492 92 G N 1.248 109.860 108.800 -0.314 0.000 2.160 92 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.251 92 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.251 92 G C 0.496 175.418 174.900 0.036 0.000 1.008 92 G CA 0.344 45.382 45.100 -0.104 0.000 0.724 92 G HN 0.223 nan 8.290 nan 0.000 0.514 93 W N -0.118 121.161 121.300 -0.035 0.000 2.678 93 W HA 0.283 4.942 4.660 -0.001 0.000 0.256 93 W C 2.301 178.945 176.519 0.208 0.000 1.280 93 W CA 0.686 58.007 57.345 -0.039 0.000 1.345 93 W CB -0.655 28.718 29.460 -0.145 0.000 1.118 93 W HN 0.397 nan 8.180 nan 0.000 0.629 94 L N -0.011 121.484 121.223 0.452 0.000 2.275 94 L HA -0.202 4.137 4.340 -0.001 0.000 0.215 94 L C 1.892 178.890 176.870 0.214 0.000 1.119 94 L CA 1.173 56.223 54.840 0.350 0.000 0.790 94 L CB -0.432 41.773 42.059 0.242 0.000 0.919 94 L HN -0.077 nan 8.230 nan 0.000 0.443 95 Q N -0.983 118.902 119.800 0.142 0.000 2.392 95 Q HA 0.151 4.491 4.340 -0.001 0.000 0.219 95 Q C 2.163 178.177 176.000 0.023 0.000 0.895 95 Q CA 0.834 56.681 55.803 0.074 0.000 0.929 95 Q CB 0.118 28.880 28.738 0.041 0.000 1.077 95 Q HN 0.361 nan 8.270 nan 0.000 0.532 96 A N -0.433 122.362 122.820 -0.042 0.000 2.016 96 A HA 0.119 4.439 4.320 -0.001 0.000 0.217 96 A C 0.006 177.361 177.584 -0.381 0.000 1.162 96 A CA 0.652 52.534 52.037 -0.259 0.000 0.662 96 A CB 0.070 18.822 19.000 -0.413 0.000 0.812 96 A HN 0.196 nan 8.150 nan 0.000 0.450 97 F N -0.302 119.725 119.950 0.128 0.000 2.507 97 F HA 0.510 5.037 4.527 -0.001 0.000 0.327 97 F C -2.256 173.613 175.800 0.114 0.000 1.068 97 F CA -3.245 54.824 58.000 0.116 0.000 0.965 97 F CB 0.934 40.012 39.000 0.130 0.000 1.192 97 F HN -0.144 nan 8.300 nan 0.000 0.476 98 P HA 0.053 nan 4.420 nan 0.000 0.271 98 P C 0.446 177.844 177.300 0.163 0.000 1.218 98 P CA -0.286 62.919 63.100 0.175 0.000 0.780 98 P CB 1.010 32.785 31.700 0.124 0.000 0.901 99 K N 2.205 122.662 120.400 0.095 0.000 2.103 99 K HA -0.135 4.184 4.320 -0.001 0.000 0.207 99 K C 2.052 178.700 176.600 0.080 0.000 1.048 99 K CA 2.001 58.340 56.287 0.087 0.000 0.930 99 K CB -0.968 31.561 32.500 0.049 0.000 0.716 99 K HN 0.643 nan 8.250 nan 0.000 0.444 100 G N 1.551 110.386 108.800 0.059 0.000 2.442 100 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.219 100 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.219 100 G C 1.393 176.354 174.900 0.103 0.000 1.141 100 G CA 0.718 45.855 45.100 0.063 0.000 0.763 100 G HN 0.298 nan 8.290 nan 0.000 0.554 101 L N 0.788 122.095 121.223 0.140 0.000 2.056 101 L HA 0.086 4.425 4.340 -0.001 0.000 0.207 101 L C 2.591 179.510 176.870 0.083 0.000 1.078 101 L CA 1.097 56.016 54.840 0.132 0.000 0.749 101 L CB -0.334 41.821 42.059 0.161 0.000 0.901 101 L HN 0.084 nan 8.230 nan 0.000 0.433 102 I N -0.044 120.592 120.570 0.110 0.000 2.208 102 I HA -0.295 3.875 4.170 -0.001 0.000 0.245 102 I C 2.092 178.238 176.117 0.049 0.000 1.097 102 I CA 1.317 62.665 61.300 0.079 0.000 1.363 102 I CB -1.404 36.668 38.000 0.119 0.000 1.051 102 I HN 0.323 nan 8.210 nan 0.000 0.413 103 D N 0.840 121.281 120.400 0.068 0.000 2.144 103 D HA -0.144 4.496 4.640 -0.001 0.000 0.199 103 D C 2.405 178.757 176.300 0.086 0.000 0.984 103 D CA 0.967 55.010 54.000 0.072 0.000 0.834 103 D CB -0.252 40.590 40.800 0.070 0.000 0.955 103 D HN 0.312 nan 8.370 nan 0.000 0.465 104 L N 0.737 122.010 121.223 0.083 0.000 2.201 104 L HA -0.048 4.291 4.340 -0.001 0.000 0.212 104 L C 2.173 179.099 176.870 0.093 0.000 1.105 104 L CA 0.649 55.539 54.840 0.084 0.000 0.775 104 L CB -0.284 41.824 42.059 0.083 0.000 0.913 104 L HN 0.136 nan 8.230 nan 0.000 0.440 105 I N -5.324 115.298 120.570 0.087 0.000 3.956 105 I HA 0.186 4.356 4.170 -0.001 0.000 0.333 105 I C 0.383 176.613 176.117 0.189 0.000 1.302 105 I CA -0.117 61.252 61.300 0.116 0.000 1.122 105 I CB 0.273 38.301 38.000 0.048 0.000 1.013 105 I HN -0.093 nan 8.210 nan 0.000 0.405 106 S N 0.801 116.606 115.700 0.176 0.000 2.509 106 S HA 0.632 5.101 4.470 -0.001 0.000 0.297 106 S C -1.306 173.536 174.600 0.405 0.000 1.118 106 S CA -0.309 58.010 58.200 0.198 0.000 1.074 106 S CB 1.511 64.748 63.200 0.062 0.000 1.038 106 S HN 0.376 nan 8.310 nan 0.000 0.498 107 Y N 1.536 122.054 120.300 0.363 0.000 2.424 107 Y HA 0.261 4.811 4.550 -0.001 0.000 0.323 107 Y C -0.482 175.643 175.900 0.375 0.000 1.174 107 Y CA -0.946 57.346 58.100 0.321 0.000 1.060 107 Y CB 0.709 39.305 38.460 0.227 0.000 1.314 107 Y HN 0.762 nan 8.280 nan 0.000 0.439 108 K N 4.511 124.725 120.400 -0.309 0.000 3.071 108 K HA -0.234 4.086 4.320 -0.001 0.000 0.262 108 K C 0.864 177.470 176.600 0.010 0.000 0.977 108 K CA 1.315 57.450 56.287 -0.254 0.000 0.721 108 K CB -1.591 30.651 32.500 -0.430 0.000 1.293 108 K HN 1.594 nan 8.250 nan 0.000 0.475 109 G N -1.781 107.032 108.800 0.021 0.000 2.179 109 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.260 109 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.260 109 G C 0.333 175.203 174.900 -0.050 0.000 0.977 109 G CA 0.244 45.344 45.100 -0.000 0.000 0.641 109 G HN 0.814 nan 8.290 nan 0.000 0.533 110 G N -0.856 107.920 108.800 -0.039 0.000 2.537 110 G HA2 0.738 4.698 3.960 -0.001 0.000 0.323 110 G HA3 0.738 4.698 3.960 -0.001 0.000 0.323 110 G C -0.698 173.760 174.900 -0.737 0.000 1.207 110 G CA -1.004 43.778 45.100 -0.530 0.000 0.976 110 G HN 0.639 nan 8.290 nan 0.000 0.487 111 I N -0.531 119.411 120.570 -1.047 0.000 2.466 111 I HA 0.304 4.474 4.170 -0.001 0.000 0.289 111 I C -0.657 175.021 176.117 -0.731 0.000 1.026 111 I CA -0.524 60.312 61.300 -0.773 0.000 1.078 111 I CB 2.399 39.906 38.000 -0.821 0.000 1.249 111 I HN 0.717 nan 8.210 nan 0.000 0.429 112 W N 3.729 125.025 121.300 -0.006 0.000 2.871 112 W HA 0.214 4.873 4.660 -0.001 0.000 0.340 112 W C 0.776 177.345 176.519 0.084 0.000 1.058 112 W CA -0.152 57.233 57.345 0.066 0.000 1.633 112 W CB 0.659 30.163 29.460 0.074 0.000 1.067 112 W HN 0.531 nan 8.180 nan 0.000 0.554 113 S N -1.056 114.796 115.700 0.253 0.000 2.643 113 S HA 0.687 5.156 4.470 -0.001 0.000 0.270 113 S C -1.301 173.443 174.600 0.240 0.000 1.166 113 S CA -0.944 57.379 58.200 0.206 0.000 0.815 113 S CB 1.927 65.191 63.200 0.107 0.000 1.139 113 S HN -0.234 nan 8.310 nan 0.000 0.472 114 V N 2.189 122.175 119.914 0.119 0.000 2.350 114 V HA 0.521 4.640 4.120 -0.001 0.000 0.285 114 V C -2.652 173.330 176.094 -0.187 0.000 1.014 114 V CA -1.931 60.309 62.300 -0.100 0.000 0.831 114 V CB 1.069 32.734 31.823 -0.264 0.000 1.000 114 V HN 0.782 nan 8.190 nan 0.000 0.433 115 P HA 0.137 nan 4.420 nan 0.000 0.271 115 P C 0.459 177.623 177.300 -0.226 0.000 1.216 115 P CA 0.256 63.167 63.100 -0.316 0.000 0.771 115 P CB 1.591 33.001 31.700 -0.482 0.000 0.864 116 V N 1.970 121.855 119.914 -0.049 0.000 3.565 116 V HA 0.127 4.247 4.120 -0.001 0.000 0.260 116 V C 0.144 176.236 176.094 -0.004 0.000 1.231 116 V CA 1.062 63.370 62.300 0.014 0.000 1.100 116 V CB -0.471 31.442 31.823 0.149 0.000 0.807 116 V HN 0.795 nan 8.190 nan 0.000 0.454 117 N N -0.668 118.010 118.700 -0.037 0.000 3.179 117 N HA 0.339 5.079 4.740 -0.001 0.000 0.250 117 N C -1.638 173.781 175.510 -0.152 0.000 1.507 117 N CA -0.653 52.339 53.050 -0.097 0.000 0.883 117 N CB 1.095 39.501 38.487 -0.136 0.000 1.435 117 N HN -0.137 nan 8.380 nan 0.000 0.532 118 I N 0.781 121.197 120.570 -0.257 0.000 2.478 118 I HA 0.309 4.479 4.170 -0.001 0.000 0.287 118 I C -0.610 175.405 176.117 -0.169 0.000 1.042 118 I CA -0.249 60.867 61.300 -0.307 0.000 1.067 118 I CB 1.093 38.605 38.000 -0.814 0.000 1.233 118 I HN 0.568 nan 8.210 nan 0.000 0.431 119 H N 4.809 123.928 119.070 0.082 0.000 2.525 119 H HA 0.482 5.038 4.556 -0.001 0.000 0.340 119 H C -0.377 175.042 175.328 0.153 0.000 1.168 119 H CA -0.558 55.588 56.048 0.163 0.000 1.247 119 H CB 2.540 32.498 29.762 0.326 0.000 1.568 119 H HN 0.427 nan 8.280 nan 0.000 0.536 120 R N 0.580 121.168 120.500 0.147 0.000 2.393 120 R HA 0.189 4.529 4.340 -0.001 0.000 0.310 120 R C 0.738 176.948 176.300 -0.150 0.000 0.968 120 R CA -0.224 55.749 56.100 -0.211 0.000 0.867 120 R CB 1.170 31.060 30.300 -0.683 0.000 1.124 120 R HN 0.589 nan 8.270 nan 0.000 0.450 121 S N 2.679 118.326 115.700 -0.089 0.000 2.388 121 S HA -0.076 4.394 4.470 -0.001 0.000 0.223 121 S C 0.633 175.226 174.600 -0.013 0.000 1.034 121 S CA 0.623 58.820 58.200 -0.005 0.000 0.963 121 S CB 0.029 63.211 63.200 -0.030 0.000 0.827 121 S HN 0.792 nan 8.310 nan 0.000 0.481 122 N N 2.336 120.951 118.700 -0.141 0.000 3.298 122 N HA 0.173 4.913 4.740 -0.001 0.000 0.292 122 N C -0.959 174.443 175.510 -0.180 0.000 1.271 122 N CA -0.113 52.855 53.050 -0.136 0.000 1.184 122 N CB 0.338 38.719 38.487 -0.176 0.000 1.452 122 N HN 0.146 nan 8.380 nan 0.000 0.534 123 V N 1.153 120.955 119.914 -0.186 0.000 2.604 123 V HA 0.424 4.543 4.120 -0.001 0.000 0.305 123 V C 0.002 175.817 176.094 -0.465 0.000 1.043 123 V CA -0.878 61.177 62.300 -0.407 0.000 0.888 123 V CB 2.067 33.483 31.823 -0.677 0.000 0.995 123 V HN 0.524 nan 8.190 nan 0.000 0.429 124 M N 4.614 123.951 119.600 -0.439 0.000 2.149 124 M HA 0.515 4.995 4.480 -0.001 0.000 0.342 124 M C -1.855 174.323 176.300 -0.204 0.000 1.068 124 M CA -0.248 54.938 55.300 -0.190 0.000 0.991 124 M CB 1.143 33.720 32.600 -0.038 0.000 1.596 124 M HN 0.711 nan 8.290 nan 0.000 0.439 125 W N 5.695 127.201 121.300 0.343 0.000 2.551 125 W HA 0.611 5.271 4.660 -0.001 0.000 0.330 125 W C -0.913 175.888 176.519 0.469 0.000 1.063 125 W CA -0.211 57.324 57.345 0.316 0.000 1.222 125 W CB 0.734 30.302 29.460 0.179 0.000 1.349 125 W HN 0.618 nan 8.180 nan 0.000 0.536 126 Y N -0.395 120.238 120.300 0.555 0.000 2.725 126 Y HA 0.748 5.297 4.550 -0.001 0.000 0.333 126 Y C -1.933 174.176 175.900 0.348 0.000 1.242 126 Y CA -1.966 56.380 58.100 0.409 0.000 1.059 126 Y CB 0.591 39.303 38.460 0.419 0.000 1.306 126 Y HN 0.151 nan 8.280 nan 0.000 0.454 127 L N 3.012 124.483 121.223 0.413 0.000 2.294 127 L HA 0.546 4.885 4.340 -0.001 0.000 0.283 127 L C -1.949 175.088 176.870 0.279 0.000 1.015 127 L CA -2.429 52.559 54.840 0.248 0.000 0.831 127 L CB 1.420 43.569 42.059 0.151 0.000 1.217 127 L HN 0.510 nan 8.230 nan 0.000 0.420 128 P HA -0.171 nan 4.420 nan 0.000 0.216 128 P C 1.266 178.616 177.300 0.084 0.000 1.150 128 P CA 1.505 64.735 63.100 0.217 0.000 0.843 128 P CB 0.392 32.163 31.700 0.120 0.000 0.787 129 A N -0.478 122.355 122.820 0.022 0.000 1.968 129 A HA -0.146 4.173 4.320 -0.001 0.000 0.217 129 A C 2.138 179.635 177.584 -0.144 0.000 1.169 129 A CA 1.304 53.313 52.037 -0.048 0.000 0.638 129 A CB -0.777 18.193 19.000 -0.050 0.000 0.812 129 A HN 0.031 nan 8.150 nan 0.000 0.446 130 K N -0.106 120.178 120.400 -0.194 0.000 2.103 130 K HA 0.048 4.367 4.320 -0.001 0.000 0.204 130 K C 1.882 178.165 176.600 -0.528 0.000 1.052 130 K CA 0.794 56.765 56.287 -0.527 0.000 0.945 130 K CB -0.478 31.685 32.500 -0.562 0.000 0.722 130 K HN 0.507 nan 8.250 nan 0.000 0.443 131 L N 0.933 122.103 121.223 -0.089 0.000 2.083 131 L HA -0.190 4.149 4.340 -0.001 0.000 0.209 131 L C 2.373 179.278 176.870 0.059 0.000 1.083 131 L CA 1.380 56.293 54.840 0.121 0.000 0.752 131 L CB -0.370 41.779 42.059 0.150 0.000 0.899 131 L HN 0.193 nan 8.230 nan 0.000 0.433 132 K N -0.011 120.379 120.400 -0.016 0.000 2.057 132 K HA -0.108 4.212 4.320 -0.001 0.000 0.206 132 K C 2.123 178.691 176.600 -0.054 0.000 1.050 132 K CA 1.235 57.511 56.287 -0.018 0.000 0.935 132 K CB -0.443 32.041 32.500 -0.025 0.000 0.715 132 K HN 0.368 nan 8.250 nan 0.000 0.439 133 G N 0.582 109.278 108.800 -0.173 0.000 2.450 133 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.220 133 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.220 133 G C 0.791 175.606 174.900 -0.142 0.000 1.130 133 G CA 0.506 45.465 45.100 -0.235 0.000 0.760 133 G HN 0.310 nan 8.290 nan 0.000 0.557 134 W N 0.184 121.476 121.300 -0.014 0.000 3.197 134 W HA 0.358 5.017 4.660 -0.001 0.000 0.274 134 W C 1.563 178.072 176.519 -0.017 0.000 1.297 134 W CA -0.160 57.172 57.345 -0.022 0.000 1.662 134 W CB -0.590 28.846 29.460 -0.041 0.000 1.106 134 W HN 0.368 nan 8.180 nan 0.000 0.663 135 G N 1.752 110.657 108.800 0.175 0.000 2.314 135 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.292 135 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.292 135 G C -0.278 174.684 174.900 0.104 0.000 1.059 135 G CA 0.414 45.578 45.100 0.107 0.000 0.982 135 G HN 0.346 nan 8.290 nan 0.000 0.505 136 V N -3.855 116.134 119.914 0.125 0.000 3.102 136 V HA 0.885 5.004 4.120 -0.001 0.000 0.312 136 V C -0.138 176.000 176.094 0.073 0.000 1.135 136 V CA -1.851 60.507 62.300 0.097 0.000 1.022 136 V CB 2.160 34.056 31.823 0.121 0.000 1.056 136 V HN 0.162 nan 8.190 nan 0.000 0.436 137 N N 1.647 120.371 118.700 0.040 0.000 2.477 137 N HA 0.627 5.366 4.740 -0.001 0.000 0.284 137 N C -2.847 172.642 175.510 -0.034 0.000 1.182 137 N CA -1.620 51.423 53.050 -0.011 0.000 0.949 137 N CB 1.212 39.680 38.487 -0.031 0.000 1.204 137 N HN 0.672 nan 8.380 nan 0.000 0.526 138 P HA 0.215 nan 4.420 nan 0.000 0.276 138 P C -2.524 174.635 177.300 -0.236 0.000 1.253 138 P CA -0.854 62.068 63.100 -0.296 0.000 0.766 138 P CB -0.206 31.142 31.700 -0.587 0.000 0.845 139 P HA 0.171 nan 4.420 nan 0.000 0.276 139 P C 0.598 177.737 177.300 -0.269 0.000 1.230 139 P CA -0.207 62.749 63.100 -0.239 0.000 0.776 139 P CB 0.972 32.536 31.700 -0.227 0.000 0.888 140 R N 1.090 121.462 120.500 -0.213 0.000 2.312 140 R HA 0.160 4.500 4.340 -0.001 0.000 0.205 140 R C 0.197 176.335 176.300 -0.270 0.000 0.904 140 R CA 0.115 56.082 56.100 -0.222 0.000 1.052 140 R CB -0.058 30.155 30.300 -0.144 0.000 1.014 140 R HN 0.507 nan 8.270 nan 0.000 0.503 141 T N -4.926 109.468 114.554 -0.266 0.000 2.883 141 T HA 0.277 4.627 4.350 -0.001 0.000 0.296 141 T C -0.051 174.491 174.700 -0.264 0.000 1.117 141 T CA -1.004 60.935 62.100 -0.269 0.000 1.006 141 T CB 0.872 69.680 68.868 -0.100 0.000 1.191 141 T HN 0.253 nan 8.240 nan 0.000 0.508 142 W N 0.372 121.652 121.300 -0.033 0.000 2.402 142 W HA 0.027 4.687 4.660 -0.000 0.000 0.286 142 W C 1.753 178.322 176.519 0.084 0.000 1.221 142 W CA 0.562 57.907 57.345 0.001 0.000 1.257 142 W CB -0.103 29.324 29.460 -0.054 0.000 1.120 142 W HN 0.730 nan 8.180 nan 0.000 0.551 143 D N 0.350 120.889 120.400 0.231 0.000 2.097 143 D HA -0.151 4.488 4.640 -0.001 0.000 0.195 143 D C 1.798 178.170 176.300 0.121 0.000 0.989 143 D CA 1.418 55.513 54.000 0.159 0.000 0.827 143 D CB -0.374 40.484 40.800 0.096 0.000 0.966 143 D HN 0.186 nan 8.370 nan 0.000 0.456 144 K N -0.226 120.215 120.400 0.069 0.000 2.148 144 K HA -0.101 4.218 4.320 -0.001 0.000 0.204 144 K C 2.068 178.687 176.600 0.032 0.000 1.050 144 K CA 0.408 56.709 56.287 0.023 0.000 0.942 144 K CB -0.227 32.255 32.500 -0.030 0.000 0.724 144 K HN 0.102 nan 8.250 nan 0.000 0.446 145 F N 1.923 121.823 119.950 -0.083 0.000 2.095 145 F HA -0.201 4.326 4.527 -0.001 0.000 0.298 145 F C 1.752 177.583 175.800 0.051 0.000 1.104 145 F CA 1.408 59.359 58.000 -0.082 0.000 1.232 145 F CB -0.147 38.825 39.000 -0.046 0.000 0.987 145 F HN -0.125 nan 8.300 nan 0.000 0.475 146 L N -0.114 121.263 121.223 0.257 0.000 2.056 146 L HA -0.177 4.163 4.340 -0.001 0.000 0.207 146 L C 2.811 179.684 176.870 0.005 0.000 1.078 146 L CA 1.092 56.015 54.840 0.140 0.000 0.749 146 L CB -1.181 41.008 42.059 0.217 0.000 0.901 146 L HN 0.272 nan 8.230 nan 0.000 0.433 147 A N -0.440 122.389 122.820 0.016 0.000 1.902 147 A HA -0.192 4.127 4.320 -0.001 0.000 0.217 147 A C 2.372 179.929 177.584 -0.045 0.000 1.181 147 A CA 2.307 54.339 52.037 -0.009 0.000 0.623 147 A CB -0.911 18.093 19.000 0.006 0.000 0.818 147 A HN 0.362 nan 8.150 nan 0.000 0.443 148 T N -0.801 113.711 114.554 -0.070 0.000 2.746 148 T HA -0.183 4.167 4.350 -0.001 0.000 0.267 148 T C 1.891 176.526 174.700 -0.107 0.000 1.039 148 T CA 1.581 63.640 62.100 -0.068 0.000 1.142 148 T CB -0.652 68.194 68.868 -0.037 0.000 0.866 148 T HN 0.566 nan 8.240 nan 0.000 0.444 149 C N 1.016 120.196 119.300 -0.199 0.000 2.425 149 C HA -0.057 4.403 4.460 -0.001 0.000 0.277 149 C C 2.895 177.803 174.990 -0.136 0.000 1.280 149 C CA 0.654 59.548 59.018 -0.206 0.000 1.744 149 C CB -1.006 26.552 27.740 -0.303 0.000 1.989 149 C HN 0.540 nan 8.230 nan 0.000 0.491 150 Q N 0.934 120.677 119.800 -0.094 0.000 2.050 150 Q HA -0.145 4.195 4.340 -0.001 0.000 0.202 150 Q C 2.141 178.099 176.000 -0.069 0.000 0.980 150 Q CA 2.508 58.274 55.803 -0.063 0.000 0.840 150 Q CB -0.653 28.066 28.738 -0.033 0.000 0.898 150 Q HN 0.607 nan 8.270 nan 0.000 0.424 151 T N 0.875 115.390 114.554 -0.066 0.000 2.685 151 T HA -0.189 4.160 4.350 -0.001 0.000 0.268 151 T C 1.661 176.299 174.700 -0.103 0.000 1.034 151 T CA 1.625 63.688 62.100 -0.062 0.000 1.149 151 T CB -0.331 68.511 68.868 -0.043 0.000 0.860 151 T HN 0.232 nan 8.240 nan 0.000 0.449 152 L N 0.062 121.187 121.223 -0.163 0.000 2.109 152 L HA -0.038 4.302 4.340 -0.001 0.000 0.207 152 L C 2.660 179.379 176.870 -0.251 0.000 1.086 152 L CA 1.237 55.904 54.840 -0.289 0.000 0.760 152 L CB -0.373 41.428 42.059 -0.430 0.000 0.910 152 L HN 0.192 nan 8.230 nan 0.000 0.437 153 K N -0.193 120.103 120.400 -0.172 0.000 2.057 153 K HA -0.219 4.101 4.320 -0.001 0.000 0.207 153 K C 2.169 178.715 176.600 -0.090 0.000 1.049 153 K CA 1.444 57.657 56.287 -0.123 0.000 0.931 153 K CB -0.127 32.322 32.500 -0.085 0.000 0.714 153 K HN 0.343 nan 8.250 nan 0.000 0.440 154 Q N 0.710 120.465 119.800 -0.075 0.000 2.135 154 Q HA -0.153 4.187 4.340 -0.001 0.000 0.204 154 Q C 1.481 177.455 176.000 -0.044 0.000 0.981 154 Q CA 1.452 57.226 55.803 -0.048 0.000 0.856 154 Q CB 0.011 28.728 28.738 -0.036 0.000 0.902 154 Q HN 0.210 nan 8.270 nan 0.000 0.425 155 K N -0.946 119.414 120.400 -0.066 0.000 2.525 155 K HA 0.034 4.353 4.320 -0.001 0.000 0.192 155 K C 0.813 177.388 176.600 -0.043 0.000 1.029 155 K CA 0.562 56.824 56.287 -0.043 0.000 1.029 155 K CB 0.425 32.899 32.500 -0.044 0.000 0.814 155 K HN 0.389 nan 8.250 nan 0.000 0.503 156 G N 1.236 109.994 108.800 -0.070 0.000 2.179 156 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.220 156 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.220 156 G C -0.337 174.515 174.900 -0.079 0.000 0.990 156 G CA -0.520 44.553 45.100 -0.047 0.000 0.646 156 G HN 0.177 nan 8.290 nan 0.000 0.517 157 L N 2.064 123.175 121.223 -0.187 0.000 2.334 157 L HA 0.565 4.905 4.340 -0.001 0.000 0.286 157 L C 1.441 178.207 176.870 -0.174 0.000 1.108 157 L CA 0.127 54.819 54.840 -0.246 0.000 0.875 157 L CB 0.237 41.947 42.059 -0.581 0.000 1.246 157 L HN 0.310 nan 8.230 nan 0.000 0.439 158 E N 3.349 123.493 120.200 -0.095 0.000 2.118 158 E HA -0.114 4.236 4.350 -0.001 0.000 0.195 158 E C 0.213 176.780 176.600 -0.055 0.000 0.992 158 E CA 1.286 57.650 56.400 -0.060 0.000 0.804 158 E CB 0.177 29.860 29.700 -0.029 0.000 0.741 158 E HN 0.721 nan 8.360 nan 0.000 0.458 159 A N 0.373 123.159 122.820 -0.057 0.000 2.943 159 A HA 0.311 4.631 4.320 -0.001 0.000 0.327 159 A C -2.276 175.285 177.584 -0.039 0.000 1.141 159 A CA -1.110 50.913 52.037 -0.023 0.000 0.773 159 A CB 0.596 19.601 19.000 0.010 0.000 1.143 159 A HN -0.076 nan 8.150 nan 0.000 0.463 160 P HA -0.056 nan 4.420 nan 0.000 0.222 160 P C 0.315 177.650 177.300 0.058 0.000 1.147 160 P CA 0.651 63.672 63.100 -0.132 0.000 0.790 160 P CB 0.169 31.761 31.700 -0.180 0.000 0.780 161 L N -0.314 121.018 121.223 0.180 0.000 2.272 161 L HA 0.611 4.951 4.340 -0.001 0.000 0.289 161 L C -0.275 176.731 176.870 0.226 0.000 1.032 161 L CA -1.266 53.776 54.840 0.337 0.000 0.810 161 L CB 0.567 42.903 42.059 0.462 0.000 1.205 161 L HN -0.181 nan 8.230 nan 0.000 0.422 162 A N 5.335 128.299 122.820 0.241 0.000 2.363 162 A HA 0.656 4.976 4.320 -0.001 0.000 0.270 162 A C -0.962 176.730 177.584 0.179 0.000 1.121 162 A CA -0.304 51.843 52.037 0.182 0.000 0.800 162 A CB 0.529 19.640 19.000 0.184 0.000 1.052 162 A HN 0.763 nan 8.150 nan 0.000 0.493 163 L N 1.731 123.029 121.223 0.125 0.000 2.506 163 L HA 0.787 5.127 4.340 -0.001 0.000 0.257 163 L C 0.274 177.174 176.870 0.051 0.000 0.964 163 L CA 0.426 55.326 54.840 0.100 0.000 0.836 163 L CB 1.973 44.099 42.059 0.111 0.000 1.384 163 L HN 0.915 nan 8.230 nan 0.000 0.410 164 G N 1.147 109.949 108.800 0.002 0.000 3.211 164 G HA2 0.447 4.407 3.960 -0.001 0.000 0.167 164 G HA3 0.447 4.407 3.960 -0.001 0.000 0.167 164 G C -0.818 174.047 174.900 -0.060 0.000 1.212 164 G CA -0.096 44.983 45.100 -0.036 0.000 0.928 164 G HN 0.812 nan 8.290 nan 0.000 0.607 165 E N 0.000 120.143 120.200 -0.095 0.000 2.455 165 E HA -0.040 4.309 4.350 -0.001 0.000 0.259 165 E C 1.043 177.597 176.600 -0.076 0.000 1.245 165 E CA -0.037 56.330 56.400 -0.055 0.000 1.013 165 E CB 0.518 30.221 29.700 0.004 0.000 0.978 165 E HN 0.459 nan 8.360 nan 0.000 0.479 166 N N 1.348 120.069 118.700 0.035 0.000 2.049 166 N HA -0.242 4.498 4.740 -0.001 0.000 0.198 166 N C 1.719 177.316 175.510 0.145 0.000 1.030 166 N CA 2.503 55.610 53.050 0.096 0.000 0.870 166 N CB -0.414 38.141 38.487 0.113 0.000 1.045 166 N HN 0.875 nan 8.380 nan 0.000 0.434 167 W N 1.526 122.905 121.300 0.131 0.000 2.374 167 W HA -0.125 4.535 4.660 -0.001 0.000 0.288 167 W C 1.826 178.493 176.519 0.247 0.000 1.218 167 W CA 1.710 59.146 57.345 0.151 0.000 1.245 167 W CB -1.344 28.172 29.460 0.094 0.000 1.126 167 W HN 0.126 nan 8.180 nan 0.000 0.545 168 T N -0.512 113.692 114.554 -0.583 0.000 2.995 168 T HA -0.165 4.185 4.350 -0.001 0.000 0.269 168 T C 1.724 176.465 174.700 0.068 0.000 1.091 168 T CA 1.629 63.444 62.100 -0.476 0.000 1.128 168 T CB -0.468 68.032 68.868 -0.612 0.000 0.891 168 T HN 0.350 nan 8.240 nan 0.000 0.492 169 Q N 0.740 120.624 119.800 0.140 0.000 2.083 169 Q HA -0.028 4.312 4.340 -0.001 0.000 0.198 169 Q C 2.707 178.940 176.000 0.389 0.000 0.969 169 Q CA 1.343 57.345 55.803 0.331 0.000 0.838 169 Q CB -0.219 28.718 28.738 0.332 0.000 0.900 169 Q HN 0.658 nan 8.270 nan 0.000 0.436 170 Q N -0.256 119.745 119.800 0.335 0.000 2.096 170 Q HA -0.242 4.098 4.340 -0.001 0.000 0.204 170 Q C 1.875 178.127 176.000 0.421 0.000 0.982 170 Q CA 1.601 57.633 55.803 0.382 0.000 0.850 170 Q CB -0.234 28.761 28.738 0.428 0.000 0.901 170 Q HN 0.506 nan 8.270 nan 0.000 0.422 171 H N 0.476 119.762 119.070 0.361 0.000 2.319 171 H HA -0.172 4.384 4.556 -0.001 0.000 0.299 171 H C 1.985 177.479 175.328 0.277 0.000 1.092 171 H CA 1.605 57.879 56.048 0.377 0.000 1.302 171 H CB -0.048 29.996 29.762 0.469 0.000 1.373 171 H HN 0.176 nan 8.280 nan 0.000 0.497 172 L N -0.338 121.149 121.223 0.440 0.000 2.042 172 L HA -0.160 4.179 4.340 -0.001 0.000 0.210 172 L C 2.191 179.176 176.870 0.190 0.000 1.076 172 L CA 2.101 57.150 54.840 0.347 0.000 0.749 172 L CB -1.022 41.292 42.059 0.425 0.000 0.893 172 L HN 0.525 nan 8.230 nan 0.000 0.432 173 W N 1.276 122.505 121.300 -0.119 0.000 2.338 173 W HA -0.268 4.391 4.660 -0.000 0.000 0.304 173 W C 2.492 178.824 176.519 -0.310 0.000 1.212 173 W CA 2.462 59.461 57.345 -0.577 0.000 1.264 173 W CB -0.146 28.760 29.460 -0.923 0.000 1.142 173 W HN 0.540 nan 8.180 nan 0.000 0.512 174 E N -0.965 119.261 120.200 0.045 0.000 2.150 174 E HA -0.167 4.183 4.350 -0.001 0.000 0.193 174 E C 2.060 178.365 176.600 -0.493 0.000 0.985 174 E CA 1.615 57.896 56.400 -0.197 0.000 0.814 174 E CB -0.803 28.902 29.700 0.008 0.000 0.752 174 E HN 0.119 nan 8.360 nan 0.000 0.466 175 S N 0.576 116.106 115.700 -0.284 0.000 2.355 175 S HA -0.103 4.367 4.470 -0.001 0.000 0.222 175 S C 2.090 176.606 174.600 -0.140 0.000 1.031 175 S CA 1.146 59.239 58.200 -0.178 0.000 0.993 175 S CB -0.162 63.061 63.200 0.039 0.000 0.859 175 S HN 0.186 nan 8.310 nan 0.000 0.453 176 V N 2.081 121.829 119.914 -0.276 0.000 2.287 176 V HA -0.237 3.882 4.120 -0.001 0.000 0.248 176 V C 2.637 178.423 176.094 -0.514 0.000 1.053 176 V CA 1.835 63.846 62.300 -0.482 0.000 1.027 176 V CB -1.236 30.150 31.823 -0.729 0.000 0.646 176 V HN 0.542 nan 8.190 nan 0.000 0.447 177 A N -0.215 122.105 122.820 -0.834 0.000 1.908 177 A HA -0.221 4.098 4.320 -0.001 0.000 0.218 177 A C 2.178 179.550 177.584 -0.354 0.000 1.181 177 A CA 2.211 53.799 52.037 -0.747 0.000 0.627 177 A CB -0.621 17.686 19.000 -1.156 0.000 0.818 177 A HN 0.468 nan 8.150 nan 0.000 0.445 178 L N -0.258 120.692 121.223 -0.454 0.000 2.046 178 L HA -0.064 4.276 4.340 -0.001 0.000 0.208 178 L C 2.648 179.423 176.870 -0.158 0.000 1.077 178 L CA 2.250 56.869 54.840 -0.368 0.000 0.747 178 L CB -0.825 40.890 42.059 -0.574 0.000 0.896 178 L HN 0.340 nan 8.230 nan 0.000 0.432 179 A N -1.183 121.581 122.820 -0.093 0.000 1.902 179 A HA -0.143 4.177 4.320 -0.001 0.000 0.217 179 A C 2.259 179.854 177.584 0.018 0.000 1.181 179 A CA 2.070 54.122 52.037 0.024 0.000 0.623 179 A CB -1.084 18.073 19.000 0.262 0.000 0.818 179 A HN 0.310 nan 8.150 nan 0.000 0.443 180 V N -0.279 119.618 119.914 -0.029 0.000 2.379 180 V HA -0.166 3.953 4.120 -0.001 0.000 0.245 180 V C 2.430 178.510 176.094 -0.024 0.000 1.044 180 V CA 1.813 64.094 62.300 -0.031 0.000 1.036 180 V CB -0.522 31.244 31.823 -0.095 0.000 0.664 180 V HN 0.542 nan 8.190 nan 0.000 0.453 181 L N -0.633 120.572 121.223 -0.030 0.000 2.307 181 L HA 0.401 4.741 4.340 -0.001 0.000 0.211 181 L C 1.256 178.139 176.870 0.021 0.000 1.099 181 L CA 0.735 55.576 54.840 0.002 0.000 0.816 181 L CB -0.577 41.502 42.059 0.033 0.000 0.952 181 L HN 0.534 nan 8.230 nan 0.000 0.455 182 G N 0.303 109.113 108.800 0.017 0.000 2.814 182 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.677 182 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.677 182 G C -2.119 172.828 174.900 0.079 0.000 1.429 182 G CA -0.317 44.798 45.100 0.025 0.000 0.868 182 G HN 0.026 nan 8.290 nan 0.000 0.553 183 P HA -0.028 nan 4.420 nan 0.000 0.217 183 P C 1.048 178.457 177.300 0.181 0.000 1.150 183 P CA 1.716 64.902 63.100 0.144 0.000 0.832 183 P CB 0.100 31.857 31.700 0.094 0.000 0.787 184 D N 0.009 120.469 120.400 0.100 0.000 2.097 184 D HA -0.126 4.514 4.640 -0.001 0.000 0.197 184 D C 1.644 177.970 176.300 0.043 0.000 0.984 184 D CA 1.134 55.174 54.000 0.067 0.000 0.826 184 D CB -0.630 40.188 40.800 0.031 0.000 0.973 184 D HN 0.086 nan 8.370 nan 0.000 0.460 185 D N -0.149 120.271 120.400 0.033 0.000 2.183 185 D HA -0.105 4.534 4.640 -0.001 0.000 0.203 185 D C 1.818 178.093 176.300 -0.041 0.000 0.969 185 D CA 0.181 54.163 54.000 -0.030 0.000 0.842 185 D CB -0.261 40.517 40.800 -0.036 0.000 0.957 185 D HN 0.363 nan 8.370 nan 0.000 0.484 186 W N 2.037 123.281 121.300 -0.093 0.000 2.317 186 W HA -0.253 4.407 4.660 -0.001 0.000 0.318 186 W C 1.347 177.862 176.519 -0.007 0.000 1.227 186 W CA 1.149 58.465 57.345 -0.047 0.000 1.269 186 W CB -0.318 29.165 29.460 0.038 0.000 1.155 186 W HN -0.052 nan 8.180 nan 0.000 0.484 187 N N 0.927 119.654 118.700 0.045 0.000 2.223 187 N HA -0.183 4.556 4.740 -0.001 0.000 0.185 187 N C 1.121 176.524 175.510 -0.177 0.000 1.016 187 N CA 1.554 54.601 53.050 -0.005 0.000 0.863 187 N CB -1.033 37.513 38.487 0.098 0.000 0.983 187 N HN 0.232 nan 8.380 nan 0.000 0.429 188 N N 0.667 119.229 118.700 -0.229 0.000 2.459 188 N HA 0.013 4.752 4.740 -0.001 0.000 0.181 188 N C 1.680 176.886 175.510 -0.506 0.000 1.046 188 N CA 0.191 53.074 53.050 -0.278 0.000 0.904 188 N CB -0.126 38.241 38.487 -0.200 0.000 0.964 188 N HN 0.319 nan 8.380 nan 0.000 0.444 189 L N -1.338 119.359 121.223 -0.877 0.000 2.083 189 L HA -0.101 4.239 4.340 -0.001 0.000 0.209 189 L C 1.580 177.694 176.870 -1.259 0.000 1.083 189 L CA 1.160 55.153 54.840 -1.411 0.000 0.752 189 L CB -0.305 40.421 42.059 -2.221 0.000 0.899 189 L HN 0.249 nan 8.230 nan 0.000 0.433 190 W N -0.139 120.901 121.300 -0.435 0.000 2.942 190 W HA -0.009 4.650 4.660 -0.001 0.000 0.263 190 W C 1.959 178.342 176.519 -0.226 0.000 1.296 190 W CA 0.013 57.146 57.345 -0.354 0.000 1.504 190 W CB -0.222 29.005 29.460 -0.387 0.000 1.096 190 W HN 0.286 nan 8.180 nan 0.000 0.639 191 N N 0.023 118.672 118.700 -0.086 0.000 2.280 191 N HA 0.183 4.922 4.740 -0.001 0.000 0.192 191 N C 1.414 176.866 175.510 -0.096 0.000 1.109 191 N CA 0.718 53.732 53.050 -0.060 0.000 0.855 191 N CB -0.016 38.446 38.487 -0.042 0.000 0.974 191 N HN 0.052 nan 8.380 nan 0.000 0.482 192 G N 0.357 109.052 108.800 -0.174 0.000 2.159 192 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.256 192 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.256 192 G C 0.863 175.675 174.900 -0.147 0.000 0.977 192 G CA 0.592 45.599 45.100 -0.155 0.000 0.652 192 G HN 0.456 nan 8.290 nan 0.000 0.531 193 K N -1.224 119.078 120.400 -0.163 0.000 2.228 193 K HA 0.245 4.564 4.320 -0.001 0.000 0.202 193 K C 0.836 177.343 176.600 -0.155 0.000 1.051 193 K CA 0.664 56.873 56.287 -0.130 0.000 0.960 193 K CB 0.240 32.676 32.500 -0.107 0.000 0.743 193 K HN 0.371 nan 8.250 nan 0.000 0.458 194 L N 1.570 122.648 121.223 -0.242 0.000 2.333 194 L HA 0.236 4.576 4.340 -0.001 0.000 0.280 194 L C -0.963 175.703 176.870 -0.340 0.000 1.004 194 L CA -0.431 54.254 54.840 -0.260 0.000 0.820 194 L CB 1.324 43.208 42.059 -0.293 0.000 1.247 194 L HN -0.187 nan 8.230 nan 0.000 0.416 195 K N 4.020 124.295 120.400 -0.208 0.000 2.237 195 K HA 0.176 4.495 4.320 -0.001 0.000 0.270 195 K C 0.483 176.986 176.600 -0.162 0.000 1.015 195 K CA -0.104 56.098 56.287 -0.141 0.000 0.949 195 K CB 0.783 33.274 32.500 -0.015 0.000 0.976 195 K HN 0.524 nan 8.250 nan 0.000 0.472 196 F N 0.586 120.531 119.950 -0.009 0.000 2.333 196 F HA -0.169 4.358 4.527 -0.001 0.000 0.300 196 F C 2.397 178.275 175.800 0.129 0.000 1.083 196 F CA 1.205 59.262 58.000 0.094 0.000 1.395 196 F CB -0.282 38.819 39.000 0.168 0.000 1.056 196 F HN 0.606 nan 8.300 nan 0.000 0.529 197 T N -3.449 111.241 114.554 0.228 0.000 3.129 197 T HA -0.051 4.299 4.350 -0.001 0.000 0.251 197 T C 0.635 175.395 174.700 0.099 0.000 1.117 197 T CA -0.200 61.992 62.100 0.153 0.000 1.034 197 T CB -0.415 68.518 68.868 0.109 0.000 0.968 197 T HN 0.110 nan 8.240 nan 0.000 0.526 198 D N 2.641 123.080 120.400 0.064 0.000 2.455 198 D HA 0.051 4.691 4.640 -0.001 0.000 0.241 198 D C -1.495 174.842 176.300 0.061 0.000 1.138 198 D CA -1.615 52.406 54.000 0.034 0.000 0.877 198 D CB 1.606 42.396 40.800 -0.016 0.000 1.187 198 D HN -0.011 nan 8.370 nan 0.000 0.451 199 P HA -0.190 nan 4.420 nan 0.000 0.217 199 P C 1.035 178.375 177.300 0.066 0.000 1.151 199 P CA 1.640 64.779 63.100 0.065 0.000 0.849 199 P CB 0.237 31.965 31.700 0.047 0.000 0.787 200 K N -0.844 119.578 120.400 0.038 0.000 2.063 200 K HA -0.101 4.219 4.320 -0.001 0.000 0.208 200 K C 2.103 178.726 176.600 0.039 0.000 1.048 200 K CA 1.662 57.964 56.287 0.025 0.000 0.928 200 K CB -0.560 31.938 32.500 -0.004 0.000 0.713 200 K HN 0.092 nan 8.250 nan 0.000 0.442 201 A N 0.729 123.582 122.820 0.056 0.000 1.975 201 A HA -0.024 4.296 4.320 -0.001 0.000 0.215 201 A C 2.274 180.023 177.584 0.276 0.000 1.170 201 A CA 0.629 52.732 52.037 0.110 0.000 0.656 201 A CB -0.260 18.780 19.000 0.067 0.000 0.821 201 A HN 0.043 nan 8.150 nan 0.000 0.449 202 V N 0.315 120.394 119.914 0.274 0.000 2.392 202 V HA -0.268 3.852 4.120 -0.001 0.000 0.249 202 V C 2.575 178.858 176.094 0.316 0.000 1.059 202 V CA 2.245 64.758 62.300 0.354 0.000 1.051 202 V CB -0.833 31.123 31.823 0.223 0.000 0.658 202 V HN 0.659 nan 8.190 nan 0.000 0.455 203 R N 0.192 120.802 120.500 0.183 0.000 2.127 203 R HA -0.182 4.157 4.340 -0.001 0.000 0.238 203 R C 2.288 178.635 176.300 0.079 0.000 1.134 203 R CA 1.458 57.634 56.100 0.126 0.000 0.975 203 R CB -0.400 29.943 30.300 0.071 0.000 0.865 203 R HN 0.515 nan 8.270 nan 0.000 0.447 204 A N 0.151 122.979 122.820 0.013 0.000 1.908 204 A HA -0.197 4.122 4.320 -0.001 0.000 0.218 204 A C 1.718 179.208 177.584 -0.155 0.000 1.181 204 A CA 1.472 53.379 52.037 -0.217 0.000 0.627 204 A CB -0.930 17.805 19.000 -0.441 0.000 0.818 204 A HN 0.589 nan 8.150 nan 0.000 0.445 205 W N -0.388 120.982 121.300 0.117 0.000 2.436 205 W HA -0.024 4.636 4.660 -0.000 0.000 0.284 205 W C 2.310 178.890 176.519 0.103 0.000 1.225 205 W CA 0.733 58.111 57.345 0.054 0.000 1.271 205 W CB 0.002 29.442 29.460 -0.033 0.000 1.114 205 W HN 0.355 nan 8.180 nan 0.000 0.559 206 E N 0.798 121.198 120.200 0.334 0.000 2.031 206 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 206 E C 2.011 178.716 176.600 0.175 0.000 0.994 206 E CA 1.698 58.254 56.400 0.260 0.000 0.800 206 E CB -0.420 29.391 29.700 0.185 0.000 0.752 206 E HN 0.141 nan 8.360 nan 0.000 0.447 207 V N 1.259 121.218 119.914 0.076 0.000 2.343 207 V HA -0.228 3.891 4.120 -0.001 0.000 0.247 207 V C 2.356 178.408 176.094 -0.071 0.000 1.051 207 V CA 1.854 64.134 62.300 -0.032 0.000 1.036 207 V CB -0.802 30.932 31.823 -0.147 0.000 0.654 207 V HN 0.235 nan 8.190 nan 0.000 0.451 208 F N 2.265 122.087 119.950 -0.213 0.000 2.091 208 F HA -0.132 4.395 4.527 -0.001 0.000 0.299 208 F C 2.193 178.041 175.800 0.081 0.000 1.103 208 F CA 1.718 59.608 58.000 -0.183 0.000 1.228 208 F CB -0.979 37.920 39.000 -0.168 0.000 0.984 208 F HN 0.144 nan 8.300 nan 0.000 0.477 209 G N 0.063 108.995 108.800 0.221 0.000 2.442 209 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.219 209 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.219 209 G C 1.850 176.793 174.900 0.072 0.000 1.141 209 G CA 0.778 46.057 45.100 0.298 0.000 0.763 209 G HN 0.352 nan 8.290 nan 0.000 0.554 210 R N -0.279 120.261 120.500 0.066 0.000 2.081 210 R HA -0.010 4.330 4.340 -0.001 0.000 0.235 210 R C 2.653 178.978 176.300 0.042 0.000 1.131 210 R CA 1.143 57.276 56.100 0.055 0.000 0.960 210 R CB -0.571 29.775 30.300 0.075 0.000 0.856 210 R HN 0.297 nan 8.270 nan 0.000 0.436 211 V N 1.311 121.206 119.914 -0.032 0.000 2.343 211 V HA -0.214 3.906 4.120 -0.001 0.000 0.247 211 V C 2.176 178.263 176.094 -0.011 0.000 1.051 211 V CA 1.326 63.631 62.300 0.008 0.000 1.036 211 V CB -0.418 31.217 31.823 -0.313 0.000 0.654 211 V HN 0.197 nan 8.190 nan 0.000 0.451 212 L N 0.257 121.365 121.223 -0.191 0.000 2.127 212 L HA -0.173 4.167 4.340 -0.001 0.000 0.211 212 L C 1.902 178.752 176.870 -0.033 0.000 1.089 212 L CA 1.850 56.587 54.840 -0.171 0.000 0.757 212 L CB -0.925 40.971 42.059 -0.273 0.000 0.899 212 L HN 0.330 nan 8.230 nan 0.000 0.434 213 D N -1.966 118.430 120.400 -0.007 0.000 2.378 213 D HA -0.090 4.550 4.640 -0.001 0.000 0.222 213 D C 1.852 178.174 176.300 0.037 0.000 0.980 213 D CA 0.684 54.692 54.000 0.014 0.000 0.907 213 D CB -0.133 40.678 40.800 0.017 0.000 0.899 213 D HN 0.396 nan 8.370 nan 0.000 0.527 214 C N 0.433 119.780 119.300 0.079 0.000 2.791 214 C HA 0.537 4.997 4.460 -0.001 0.000 0.270 214 C C 1.297 176.346 174.990 0.099 0.000 1.257 214 C CA -0.839 58.234 59.018 0.093 0.000 1.699 214 C CB -1.069 26.771 27.740 0.167 0.000 1.904 214 C HN 0.211 nan 8.230 nan 0.000 0.603 215 A N 2.486 125.359 122.820 0.087 0.000 2.279 215 A HA 0.522 4.842 4.320 -0.001 0.000 0.303 215 A C 0.163 177.780 177.584 0.056 0.000 1.108 215 A CA -0.430 51.661 52.037 0.091 0.000 0.830 215 A CB 0.335 19.385 19.000 0.082 0.000 1.106 215 A HN 0.606 nan 8.150 nan 0.000 0.493 216 N N 1.404 120.139 118.700 0.059 0.000 2.492 216 N HA 0.008 4.747 4.740 -0.001 0.000 0.262 216 N C 0.010 175.539 175.510 0.031 0.000 1.202 216 N CA -0.189 52.885 53.050 0.040 0.000 0.926 216 N CB 0.938 39.451 38.487 0.044 0.000 1.078 216 N HN 0.575 nan 8.380 nan 0.000 0.454 217 K N 0.618 121.030 120.400 0.020 0.000 2.366 217 K HA -0.084 4.236 4.320 -0.001 0.000 0.198 217 K C 0.375 176.984 176.600 0.015 0.000 1.044 217 K CA 0.693 56.988 56.287 0.014 0.000 0.973 217 K CB -0.045 32.459 32.500 0.006 0.000 0.767 217 K HN 0.707 nan 8.250 nan 0.000 0.475 218 D N 0.148 120.558 120.400 0.018 0.000 2.325 218 D HA 0.054 4.693 4.640 -0.001 0.000 0.225 218 D C 1.351 177.662 176.300 0.019 0.000 1.096 218 D CA 0.136 54.146 54.000 0.016 0.000 0.844 218 D CB 0.099 40.908 40.800 0.015 0.000 0.925 218 D HN -0.056 nan 8.370 nan 0.000 0.513 219 A N 1.316 124.152 122.820 0.025 0.000 1.917 219 A HA -0.105 4.215 4.320 -0.001 0.000 0.219 219 A C 2.434 180.030 177.584 0.020 0.000 1.182 219 A CA 2.251 54.304 52.037 0.027 0.000 0.633 219 A CB -0.970 18.054 19.000 0.040 0.000 0.819 219 A HN 0.400 nan 8.150 nan 0.000 0.448 220 A N -1.024 121.809 122.820 0.023 0.000 1.978 220 A HA 0.099 4.418 4.320 -0.001 0.000 0.220 220 A C 2.098 179.694 177.584 0.020 0.000 1.170 220 A CA 1.859 53.910 52.037 0.023 0.000 0.636 220 A CB -0.935 18.079 19.000 0.023 0.000 0.810 220 A HN 0.947 nan 8.150 nan 0.000 0.448 221 G N -1.291 107.519 108.800 0.016 0.000 3.337 221 G HA2 0.454 4.414 3.960 -0.001 0.000 0.246 221 G HA3 0.454 4.414 3.960 -0.001 0.000 0.246 221 G C 0.186 175.092 174.900 0.011 0.000 1.131 221 G CA -0.343 44.766 45.100 0.016 0.000 0.773 221 G HN 0.330 nan 8.290 nan 0.000 0.544 222 L N 1.865 123.091 121.223 0.006 0.000 2.322 222 L HA 0.430 4.770 4.340 -0.001 0.000 0.279 222 L C 0.866 177.732 176.870 -0.007 0.000 1.036 222 L CA -0.843 53.994 54.840 -0.005 0.000 0.807 222 L CB 1.829 43.885 42.059 -0.004 0.000 1.226 222 L HN 0.161 nan 8.230 nan 0.000 0.433 223 S N 1.674 117.359 115.700 -0.025 0.000 2.608 223 S HA 0.042 4.511 4.470 -0.001 0.000 0.261 223 S C 1.184 175.766 174.600 -0.030 0.000 1.314 223 S CA -0.671 57.516 58.200 -0.022 0.000 0.992 223 S CB 0.583 63.707 63.200 -0.128 0.000 0.935 223 S HN 0.880 nan 8.310 nan 0.000 0.564 224 W N 0.998 122.309 121.300 0.019 0.000 2.363 224 W HA -0.171 4.488 4.660 -0.001 0.000 0.296 224 W C 1.203 177.683 176.519 -0.065 0.000 1.212 224 W CA 1.204 58.541 57.345 -0.012 0.000 1.260 224 W CB -1.219 28.360 29.460 0.198 0.000 1.131 224 W HN 0.667 nan 8.180 nan 0.000 0.530 225 Q N 1.108 120.302 119.800 -1.010 0.000 2.084 225 Q HA -0.190 4.149 4.340 -0.001 0.000 0.202 225 Q C 2.460 178.179 176.000 -0.467 0.000 0.978 225 Q CA 2.449 57.537 55.803 -1.191 0.000 0.844 225 Q CB -0.761 27.052 28.738 -1.541 0.000 0.898 225 Q HN 0.454 nan 8.270 nan 0.000 0.426 226 Q N -0.303 119.323 119.800 -0.291 0.000 2.124 226 Q HA -0.114 4.226 4.340 -0.001 0.000 0.202 226 Q C 2.077 178.058 176.000 -0.031 0.000 0.977 226 Q CA 1.212 56.948 55.803 -0.111 0.000 0.850 226 Q CB -0.206 28.484 28.738 -0.079 0.000 0.901 226 Q HN 0.448 nan 8.270 nan 0.000 0.429 227 A N 0.255 123.069 122.820 -0.010 0.000 1.898 227 A HA -0.123 4.197 4.320 -0.001 0.000 0.216 227 A C 2.310 179.951 177.584 0.094 0.000 1.181 227 A CA 1.166 53.238 52.037 0.058 0.000 0.620 227 A CB -0.617 18.431 19.000 0.080 0.000 0.819 227 A HN 0.205 nan 8.150 nan 0.000 0.442 228 V N 0.801 120.767 119.914 0.087 0.000 2.332 228 V HA -0.270 3.850 4.120 -0.001 0.000 0.248 228 V C 2.152 178.314 176.094 0.113 0.000 1.055 228 V CA 2.327 64.693 62.300 0.110 0.000 1.038 228 V CB -0.885 31.008 31.823 0.116 0.000 0.651 228 V HN 0.489 nan 8.190 nan 0.000 0.450 229 D N -0.098 120.362 120.400 0.100 0.000 2.158 229 D HA -0.173 4.467 4.640 -0.001 0.000 0.197 229 D C 2.390 178.741 176.300 0.084 0.000 0.995 229 D CA 1.214 55.273 54.000 0.098 0.000 0.846 229 D CB -0.281 40.561 40.800 0.071 0.000 0.941 229 D HN 0.417 nan 8.370 nan 0.000 0.456 230 R N 0.150 120.702 120.500 0.086 0.000 2.096 230 R HA -0.080 4.260 4.340 -0.001 0.000 0.235 230 R C 2.365 178.740 176.300 0.125 0.000 1.127 230 R CA 0.705 56.862 56.100 0.095 0.000 0.968 230 R CB -0.315 30.041 30.300 0.093 0.000 0.861 230 R HN 0.118 nan 8.270 nan 0.000 0.440 231 V N 0.398 120.399 119.914 0.146 0.000 2.307 231 V HA -0.196 3.924 4.120 -0.001 0.000 0.245 231 V C 2.330 178.515 176.094 0.152 0.000 1.045 231 V CA 1.518 63.926 62.300 0.180 0.000 1.024 231 V CB -0.311 31.650 31.823 0.230 0.000 0.651 231 V HN 0.116 nan 8.190 nan 0.000 0.449 232 V N -0.232 119.750 119.914 0.113 0.000 2.392 232 V HA -0.330 3.790 4.120 -0.001 0.000 0.249 232 V C 2.344 178.478 176.094 0.067 0.000 1.059 232 V CA 2.048 64.395 62.300 0.078 0.000 1.051 232 V CB -0.782 31.064 31.823 0.039 0.000 0.658 232 V HN 0.605 nan 8.190 nan 0.000 0.455 233 Q N -0.330 119.515 119.800 0.075 0.000 2.435 233 Q HA 0.170 4.510 4.340 -0.001 0.000 0.207 233 Q C 1.761 177.815 176.000 0.091 0.000 0.956 233 Q CA 0.680 56.524 55.803 0.068 0.000 0.917 233 Q CB 0.132 28.910 28.738 0.067 0.000 0.997 233 Q HN 0.749 nan 8.270 nan 0.000 0.497 234 G N 1.278 110.160 108.800 0.138 0.000 2.153 234 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.252 234 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.252 234 G C 0.648 175.741 174.900 0.321 0.000 0.994 234 G CA 0.620 45.867 45.100 0.245 0.000 0.698 234 G HN 0.313 nan 8.290 nan 0.000 0.521 235 K N -0.150 120.365 120.400 0.191 0.000 2.487 235 K HA 0.478 4.797 4.320 -0.001 0.000 0.192 235 K C 1.022 177.680 176.600 0.097 0.000 1.027 235 K CA 0.911 57.278 56.287 0.133 0.000 1.054 235 K CB 0.323 32.877 32.500 0.090 0.000 0.824 235 K HN 0.813 nan 8.250 nan 0.000 0.510 236 A N -0.511 122.387 122.820 0.131 0.000 2.606 236 A HA 0.649 4.969 4.320 -0.001 0.000 0.293 236 A C -0.130 177.497 177.584 0.071 0.000 1.082 236 A CA -0.355 51.716 52.037 0.056 0.000 0.685 236 A CB 1.341 20.405 19.000 0.107 0.000 1.284 236 A HN 0.001 nan 8.150 nan 0.000 0.408 237 A N -0.099 122.611 122.820 -0.183 0.000 2.014 237 A HA 0.658 4.978 4.320 -0.001 0.000 0.210 237 A C 0.056 177.356 177.584 -0.474 0.000 1.188 237 A CA 0.934 52.713 52.037 -0.430 0.000 0.731 237 A CB -0.065 18.244 19.000 -1.151 0.000 0.858 237 A HN 0.807 nan 8.150 nan 0.000 0.464 238 F N -1.599 118.530 119.950 0.299 0.000 2.599 238 F HA 0.620 5.146 4.527 -0.001 0.000 0.311 238 F C -0.366 175.649 175.800 0.359 0.000 1.076 238 F CA -1.552 56.673 58.000 0.375 0.000 0.937 238 F CB 1.488 40.748 39.000 0.434 0.000 1.282 238 F HN 0.047 nan 8.300 nan 0.000 0.460 239 N N 0.742 119.799 118.700 0.594 0.000 2.324 239 N HA 0.539 5.278 4.740 -0.001 0.000 0.285 239 N C -2.098 173.688 175.510 0.460 0.000 1.076 239 N CA -0.434 52.898 53.050 0.470 0.000 0.864 239 N CB 1.494 40.225 38.487 0.406 0.000 1.632 239 N HN 0.420 nan 8.380 nan 0.000 0.478 240 I N 3.090 123.873 120.570 0.356 0.000 2.307 240 I HA 0.526 4.696 4.170 -0.001 0.000 0.289 240 I C -0.302 175.982 176.117 0.278 0.000 1.021 240 I CA -0.373 61.104 61.300 0.295 0.000 1.224 240 I CB 0.329 38.504 38.000 0.291 0.000 1.376 240 I HN 0.676 nan 8.210 nan 0.000 0.470 241 M N 4.859 124.612 119.600 0.255 0.000 2.562 241 M HA 0.608 5.088 4.480 -0.001 0.000 0.281 241 M C -0.459 175.728 176.300 -0.189 0.000 1.195 241 M CA -0.342 54.898 55.300 -0.098 0.000 0.888 241 M CB 1.888 34.455 32.600 -0.054 0.000 1.731 241 M HN 0.515 nan 8.290 nan 0.000 0.493 242 G N 0.998 109.217 108.800 -0.969 0.000 2.664 242 G HA2 0.281 4.241 3.960 -0.001 0.000 0.242 242 G HA3 0.281 4.241 3.960 -0.001 0.000 0.242 242 G C 0.030 174.126 174.900 -1.340 0.000 1.225 242 G CA 0.171 44.358 45.100 -1.523 0.000 0.849 242 G HN 0.926 nan 8.290 nan 0.000 0.581 243 D N -1.294 118.723 120.400 -0.639 0.000 2.352 243 D HA -0.103 4.537 4.640 -0.001 0.000 0.232 243 D C 1.677 177.842 176.300 -0.225 0.000 1.055 243 D CA 0.378 54.257 54.000 -0.202 0.000 0.891 243 D CB -0.511 40.361 40.800 0.119 0.000 0.897 243 D HN 0.739 nan 8.370 nan 0.000 0.529 244 W N 0.519 121.662 121.300 -0.262 0.000 2.387 244 W HA 0.092 4.751 4.660 -0.001 0.000 0.272 244 W C 2.018 178.378 176.519 -0.266 0.000 1.224 244 W CA 0.752 57.931 57.345 -0.277 0.000 1.210 244 W CB -0.787 28.330 29.460 -0.572 0.000 1.125 244 W HN 0.047 nan 8.180 nan 0.000 0.572 245 A N 1.660 124.104 122.820 -0.627 0.000 1.933 245 A HA 0.042 4.361 4.320 -0.001 0.000 0.218 245 A C 2.308 179.443 177.584 -0.748 0.000 1.175 245 A CA 2.502 54.202 52.037 -0.561 0.000 0.628 245 A CB -1.236 17.082 19.000 -1.136 0.000 0.814 245 A HN 0.416 nan 8.150 nan 0.000 0.444 246 A N -0.382 121.849 122.820 -0.981 0.000 1.902 246 A HA 0.126 4.446 4.320 -0.001 0.000 0.217 246 A C 2.417 179.836 177.584 -0.277 0.000 1.181 246 A CA 1.901 53.494 52.037 -0.741 0.000 0.623 246 A CB -1.400 17.179 19.000 -0.702 0.000 0.818 246 A HN 0.718 nan 8.150 nan 0.000 0.443 247 G N -1.508 107.240 108.800 -0.086 0.000 2.440 247 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.218 247 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.218 247 G C 1.554 176.500 174.900 0.076 0.000 1.154 247 G CA 1.355 46.486 45.100 0.051 0.000 0.767 247 G HN 0.586 nan 8.290 nan 0.000 0.552 248 Y N 1.049 121.353 120.300 0.006 0.000 2.114 248 Y HA -0.078 4.472 4.550 -0.001 0.000 0.284 248 Y C 2.871 178.701 175.900 -0.116 0.000 1.143 248 Y CA 1.906 60.011 58.100 0.009 0.000 1.135 248 Y CB -0.284 38.248 38.460 0.120 0.000 0.980 248 Y HN 0.157 nan 8.280 nan 0.000 0.499 249 M N -0.448 118.928 119.600 -0.374 0.000 2.213 249 M HA -0.168 4.312 4.480 -0.001 0.000 0.263 249 M C 1.974 178.106 176.300 -0.281 0.000 1.062 249 M CA 2.194 57.172 55.300 -0.537 0.000 1.105 249 M CB -0.460 31.599 32.600 -0.902 0.000 1.385 249 M HN 0.531 nan 8.290 nan 0.000 0.417 250 T N -3.831 110.642 114.554 -0.134 0.000 2.904 250 T HA 0.021 4.371 4.350 -0.001 0.000 0.243 250 T C 1.759 176.443 174.700 -0.025 0.000 1.024 250 T CA 1.278 63.388 62.100 0.016 0.000 1.158 250 T CB -0.679 68.259 68.868 0.116 0.000 0.867 250 T HN 0.144 nan 8.240 nan 0.000 0.429 251 T N 1.952 116.490 114.554 -0.027 0.000 2.777 251 T HA -0.039 4.311 4.350 -0.001 0.000 0.266 251 T C 2.132 176.804 174.700 -0.047 0.000 1.040 251 T CA 1.915 64.005 62.100 -0.018 0.000 1.141 251 T CB -0.693 68.181 68.868 0.010 0.000 0.868 251 T HN 0.483 nan 8.240 nan 0.000 0.444 252 T N 1.517 116.009 114.554 -0.103 0.000 2.925 252 T HA 0.264 4.614 4.350 -0.001 0.000 0.245 252 T C 1.815 176.390 174.700 -0.208 0.000 1.025 252 T CA 0.469 62.486 62.100 -0.137 0.000 1.149 252 T CB -0.115 68.680 68.868 -0.121 0.000 0.866 252 T HN 0.189 nan 8.240 nan 0.000 0.437 253 L N 0.416 121.440 121.223 -0.333 0.000 2.509 253 L HA 0.198 4.537 4.340 -0.001 0.000 0.222 253 L C 0.435 177.226 176.870 -0.132 0.000 1.123 253 L CA 0.131 54.808 54.840 -0.271 0.000 0.856 253 L CB -0.097 41.727 42.059 -0.391 0.000 0.985 253 L HN 0.115 nan 8.230 nan 0.000 0.456 254 K N 0.321 120.667 120.400 -0.089 0.000 3.160 254 K HA -0.155 4.164 4.320 -0.001 0.000 0.280 254 K C -0.195 176.421 176.600 0.026 0.000 1.154 254 K CA 0.723 56.998 56.287 -0.020 0.000 0.822 254 K CB -2.476 30.012 32.500 -0.020 0.000 1.239 254 K HN 0.323 nan 8.250 nan 0.000 0.489 255 L N 0.920 122.177 121.223 0.057 0.000 2.417 255 L HA 0.174 4.514 4.340 -0.001 0.000 0.268 255 L C 0.978 178.003 176.870 0.258 0.000 1.158 255 L CA -0.227 54.714 54.840 0.169 0.000 0.819 255 L CB 0.477 42.686 42.059 0.251 0.000 1.112 255 L HN -0.057 nan 8.230 nan 0.000 0.458 256 K N 3.485 123.991 120.400 0.178 0.000 2.248 256 K HA 0.295 4.614 4.320 -0.001 0.000 0.281 256 K C -2.347 174.217 176.600 -0.060 0.000 1.054 256 K CA -1.757 54.583 56.287 0.089 0.000 0.903 256 K CB 0.685 33.209 32.500 0.039 0.000 1.077 256 K HN 0.264 nan 8.250 nan 0.000 0.474 257 P HA -0.052 nan 4.420 nan 0.000 0.267 257 P C 0.752 177.944 177.300 -0.181 0.000 1.205 257 P CA 0.657 63.497 63.100 -0.433 0.000 0.765 257 P CB 0.976 32.697 31.700 0.036 0.000 0.828 258 G N 2.696 111.313 108.800 -0.306 0.000 2.317 258 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.227 258 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.227 258 G C 0.921 175.687 174.900 -0.222 0.000 1.042 258 G CA 0.687 45.615 45.100 -0.286 0.000 0.623 258 G HN 0.642 nan 8.290 nan 0.000 0.509 259 T N -2.860 111.601 114.554 -0.155 0.000 3.087 259 T HA 0.238 4.588 4.350 -0.001 0.000 0.237 259 T C 1.536 176.212 174.700 -0.040 0.000 0.990 259 T CA 1.433 63.485 62.100 -0.079 0.000 1.160 259 T CB 0.097 68.939 68.868 -0.042 0.000 0.923 259 T HN 0.049 nan 8.240 nan 0.000 0.442 260 D N 1.333 121.725 120.400 -0.013 0.000 2.277 260 D HA 0.233 4.873 4.640 -0.001 0.000 0.208 260 D C 0.332 176.764 176.300 0.220 0.000 0.962 260 D CA 0.619 54.678 54.000 0.097 0.000 0.865 260 D CB 0.095 40.989 40.800 0.157 0.000 0.939 260 D HN 0.627 nan 8.370 nan 0.000 0.510 261 F N -1.372 118.625 119.950 0.078 0.000 2.686 261 F HA 0.731 5.258 4.527 -0.000 0.000 0.311 261 F C -1.359 174.485 175.800 0.074 0.000 1.128 261 F CA -1.470 56.582 58.000 0.086 0.000 0.946 261 F CB 1.124 40.213 39.000 0.148 0.000 1.336 261 F HN -0.175 nan 8.300 nan 0.000 0.457 262 A N 0.674 123.494 122.820 -0.001 0.000 2.552 262 A HA 0.921 5.240 4.320 -0.001 0.000 0.288 262 A C -2.331 175.145 177.584 -0.180 0.000 1.193 262 A CA -0.512 51.286 52.037 -0.399 0.000 0.713 262 A CB 1.245 19.767 19.000 -0.797 0.000 1.305 262 A HN 1.472 nan 8.150 nan 0.000 0.424 263 W N -2.226 118.913 121.300 -0.269 0.000 3.167 263 W HA 0.838 5.498 4.660 -0.001 0.000 0.324 263 W C -0.594 175.916 176.519 -0.014 0.000 1.230 263 W CA -0.409 56.810 57.345 -0.210 0.000 1.184 263 W CB 1.169 30.468 29.460 -0.268 0.000 1.414 263 W HN 1.393 nan 8.180 nan 0.000 0.551 264 A N 1.937 124.840 122.820 0.138 0.000 2.594 264 A HA 0.909 5.229 4.320 -0.001 0.000 0.291 264 A C -2.971 174.591 177.584 -0.037 0.000 1.105 264 A CA -1.955 50.127 52.037 0.075 0.000 0.694 264 A CB 1.101 20.142 19.000 0.068 0.000 1.291 264 A HN 0.414 nan 8.150 nan 0.000 0.410 265 P HA 0.171 nan 4.420 nan 0.000 0.268 265 P C -0.105 177.079 177.300 -0.194 0.000 1.208 265 P CA 0.212 63.237 63.100 -0.125 0.000 0.777 265 P CB 0.439 32.079 31.700 -0.101 0.000 0.875 266 S N 3.584 119.157 115.700 -0.212 0.000 2.558 266 S HA 0.074 4.543 4.470 -0.001 0.000 0.288 266 S C -2.079 172.250 174.600 -0.452 0.000 1.318 266 S CA -0.516 57.518 58.200 -0.275 0.000 1.056 266 S CB -0.872 62.251 63.200 -0.127 0.000 0.853 266 S HN 0.370 nan 8.310 nan 0.000 0.505 267 P HA 0.047 nan 4.420 nan 0.000 0.261 267 P C 0.923 177.712 177.300 -0.852 0.000 1.165 267 P CA 1.288 63.777 63.100 -1.018 0.000 0.759 267 P CB -0.040 30.599 31.700 -1.768 0.000 0.772 268 G N 2.435 110.953 108.800 -0.470 0.000 2.159 268 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.256 268 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.256 268 G C 0.601 175.407 174.900 -0.156 0.000 0.977 268 G CA 0.573 45.523 45.100 -0.251 0.000 0.652 268 G HN 0.710 nan 8.290 nan 0.000 0.531 269 T N -2.400 112.047 114.554 -0.178 0.000 3.145 269 T HA 0.478 4.827 4.350 -0.001 0.000 0.281 269 T C 0.590 175.233 174.700 -0.096 0.000 1.003 269 T CA 0.374 62.398 62.100 -0.126 0.000 0.901 269 T CB 0.549 69.332 68.868 -0.142 0.000 1.112 269 T HN 0.269 nan 8.240 nan 0.000 0.535 270 Q N 1.377 121.118 119.800 -0.098 0.000 2.283 270 Q HA 0.473 4.813 4.340 -0.001 0.000 0.301 270 Q C 1.511 177.494 176.000 -0.028 0.000 1.063 270 Q CA 1.764 57.530 55.803 -0.061 0.000 0.952 270 Q CB -0.067 28.631 28.738 -0.066 0.000 1.166 270 Q HN 0.612 nan 8.270 nan 0.000 0.381 271 G N 0.643 109.445 108.800 0.004 0.000 2.176 271 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.253 271 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.253 271 G C -0.207 174.722 174.900 0.048 0.000 0.979 271 G CA -0.005 45.110 45.100 0.026 0.000 0.641 271 G HN 0.505 nan 8.290 nan 0.000 0.530 272 V N 0.364 120.305 119.914 0.045 0.000 2.540 272 V HA 0.696 4.816 4.120 -0.001 0.000 0.302 272 V C -0.571 175.601 176.094 0.129 0.000 1.035 272 V CA -0.823 61.521 62.300 0.073 0.000 0.873 272 V CB 2.008 33.838 31.823 0.011 0.000 0.992 272 V HN 0.361 nan 8.190 nan 0.000 0.428 273 F N 5.556 125.532 119.950 0.042 0.000 2.382 273 F HA 0.587 5.114 4.527 -0.001 0.000 0.361 273 F C 0.104 175.960 175.800 0.094 0.000 1.109 273 F CA -0.691 57.366 58.000 0.095 0.000 1.031 273 F CB 1.308 40.426 39.000 0.197 0.000 1.234 273 F HN 0.528 nan 8.300 nan 0.000 0.445 274 M N 9.242 128.929 119.600 0.144 0.000 2.135 274 M HA 0.306 4.785 4.480 -0.001 0.000 0.345 274 M C -0.904 175.541 176.300 0.242 0.000 1.340 274 M CA -0.733 54.641 55.300 0.123 0.000 1.162 274 M CB 0.483 33.019 32.600 -0.107 0.000 1.570 274 M HN 0.740 nan 8.290 nan 0.000 0.454 275 M N 5.799 125.646 119.600 0.412 0.000 2.471 275 M HA 0.839 5.318 4.480 -0.001 0.000 0.309 275 M C -1.385 175.076 176.300 0.268 0.000 1.186 275 M CA -0.463 55.102 55.300 0.442 0.000 1.008 275 M CB 1.211 34.104 32.600 0.489 0.000 1.551 275 M HN 0.634 nan 8.290 nan 0.000 0.477 276 L N -1.568 119.800 121.223 0.241 0.000 2.491 276 L HA 0.986 5.326 4.340 -0.001 0.000 0.254 276 L C -0.752 176.230 176.870 0.187 0.000 1.048 276 L CA -0.767 54.187 54.840 0.189 0.000 0.855 276 L CB 1.898 44.060 42.059 0.171 0.000 1.466 276 L HN 0.891 nan 8.230 nan 0.000 0.409 277 S N -0.294 115.524 115.700 0.197 0.000 2.668 277 S HA 0.461 4.931 4.470 -0.001 0.000 0.277 277 S C -1.610 173.118 174.600 0.214 0.000 1.170 277 S CA -0.656 57.635 58.200 0.152 0.000 0.994 277 S CB 1.147 64.376 63.200 0.048 0.000 1.051 277 S HN 0.747 nan 8.310 nan 0.000 0.484 278 D N 3.154 123.671 120.400 0.195 0.000 2.351 278 D HA 0.439 5.078 4.640 -0.001 0.000 0.251 278 D C 0.152 176.436 176.300 -0.027 0.000 1.137 278 D CA 0.410 54.457 54.000 0.079 0.000 0.879 278 D CB 1.552 42.489 40.800 0.229 0.000 1.181 278 D HN 0.599 nan 8.370 nan 0.000 0.448 279 S N 1.040 116.625 115.700 -0.193 0.000 2.618 279 S HA 0.752 5.222 4.470 -0.001 0.000 0.277 279 S C -1.119 173.243 174.600 -0.396 0.000 1.138 279 S CA -0.888 57.218 58.200 -0.157 0.000 0.844 279 S CB 1.341 64.500 63.200 -0.068 0.000 1.127 279 S HN 0.245 nan 8.310 nan 0.000 0.474 280 F N 0.017 119.955 119.950 -0.021 0.000 2.551 280 F HA 0.794 5.320 4.527 -0.001 0.000 0.316 280 F C 0.866 176.641 175.800 -0.042 0.000 1.089 280 F CA -0.146 57.839 58.000 -0.025 0.000 0.915 280 F CB 2.525 41.614 39.000 0.149 0.000 1.186 280 F HN 1.059 nan 8.300 nan 0.000 0.456 281 G N 0.963 109.765 108.800 0.003 0.000 3.209 281 G HA2 0.635 4.594 3.960 -0.001 0.000 0.236 281 G HA3 0.635 4.594 3.960 -0.001 0.000 0.236 281 G C -2.161 172.755 174.900 0.026 0.000 1.329 281 G CA -0.762 44.354 45.100 0.027 0.000 1.015 281 G HN 0.491 nan 8.290 nan 0.000 0.571 282 L N 1.304 122.567 121.223 0.067 0.000 2.401 282 L HA 0.511 4.851 4.340 -0.001 0.000 0.263 282 L C -2.438 174.486 176.870 0.091 0.000 1.004 282 L CA -2.055 52.837 54.840 0.086 0.000 0.881 282 L CB 1.654 43.790 42.059 0.128 0.000 1.219 282 L HN 0.123 nan 8.230 nan 0.000 0.441 283 P HA 0.090 nan 4.420 nan 0.000 0.268 283 P C -0.849 176.500 177.300 0.081 0.000 1.204 283 P CA -0.046 63.113 63.100 0.098 0.000 0.768 283 P CB 0.366 32.125 31.700 0.099 0.000 0.842 284 K N 1.890 122.345 120.400 0.091 0.000 2.485 284 K HA 0.245 4.564 4.320 -0.001 0.000 0.277 284 K C 1.348 177.968 176.600 0.033 0.000 0.990 284 K CA 0.898 57.228 56.287 0.070 0.000 0.994 284 K CB -0.390 32.158 32.500 0.080 0.000 0.906 284 K HN 0.833 nan 8.250 nan 0.000 0.488 285 G N 0.986 109.803 108.800 0.029 0.000 2.179 285 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.260 285 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.260 285 G C 0.279 175.181 174.900 0.003 0.000 0.977 285 G CA 0.043 45.149 45.100 0.010 0.000 0.641 285 G HN 0.895 nan 8.290 nan 0.000 0.533 286 A N 0.081 122.909 122.820 0.013 0.000 2.567 286 A HA 0.462 4.782 4.320 -0.001 0.000 0.240 286 A C 1.403 178.990 177.584 0.005 0.000 1.053 286 A CA 1.514 53.556 52.037 0.009 0.000 0.755 286 A CB 0.166 19.180 19.000 0.022 0.000 0.978 286 A HN 0.509 nan 8.150 nan 0.000 0.507 287 K N 1.212 121.610 120.400 -0.003 0.000 2.148 287 K HA -0.058 4.261 4.320 -0.001 0.000 0.204 287 K C -0.090 176.510 176.600 -0.000 0.000 1.050 287 K CA 1.114 57.399 56.287 -0.003 0.000 0.942 287 K CB 0.031 32.526 32.500 -0.008 0.000 0.724 287 K HN 0.718 nan 8.250 nan 0.000 0.446 288 N N 0.953 119.652 118.700 -0.002 0.000 2.886 288 N HA 0.074 4.814 4.740 -0.001 0.000 0.285 288 N C 0.157 175.670 175.510 0.006 0.000 1.706 288 N CA -0.035 53.014 53.050 -0.001 0.000 0.904 288 N CB 1.262 39.742 38.487 -0.011 0.000 1.224 288 N HN 0.110 nan 8.380 nan 0.000 0.488 289 R N 0.720 121.228 120.500 0.015 0.000 2.070 289 R HA -0.173 4.166 4.340 -0.001 0.000 0.233 289 R C 1.871 178.189 176.300 0.030 0.000 1.137 289 R CA 1.750 57.867 56.100 0.027 0.000 0.945 289 R CB 0.262 30.579 30.300 0.029 0.000 0.845 289 R HN 0.144 nan 8.270 nan 0.000 0.430 290 Q N 0.727 120.537 119.800 0.017 0.000 2.084 290 Q HA -0.114 4.225 4.340 -0.001 0.000 0.202 290 Q C 1.377 177.376 176.000 -0.001 0.000 0.978 290 Q CA 2.233 58.040 55.803 0.007 0.000 0.844 290 Q CB -0.205 28.528 28.738 -0.008 0.000 0.898 290 Q HN 0.496 nan 8.270 nan 0.000 0.426 291 N N -0.699 118.003 118.700 0.002 0.000 2.166 291 N HA -0.140 4.599 4.740 -0.001 0.000 0.186 291 N C 1.553 177.116 175.510 0.088 0.000 1.019 291 N CA 0.806 53.876 53.050 0.033 0.000 0.856 291 N CB -0.175 38.340 38.487 0.047 0.000 0.993 291 N HN 0.348 nan 8.380 nan 0.000 0.426 292 A N 1.271 124.124 122.820 0.054 0.000 1.898 292 A HA -0.083 4.237 4.320 -0.001 0.000 0.216 292 A C 2.118 179.808 177.584 0.175 0.000 1.181 292 A CA 0.934 53.024 52.037 0.089 0.000 0.620 292 A CB -0.581 18.453 19.000 0.056 0.000 0.819 292 A HN 0.174 nan 8.150 nan 0.000 0.442 293 I N 0.282 120.928 120.570 0.126 0.000 2.208 293 I HA -0.283 3.886 4.170 -0.001 0.000 0.245 293 I C 1.970 178.180 176.117 0.155 0.000 1.097 293 I CA 1.256 62.635 61.300 0.132 0.000 1.363 293 I CB -0.434 37.614 38.000 0.079 0.000 1.051 293 I HN 0.301 nan 8.210 nan 0.000 0.413 294 N N 0.142 118.919 118.700 0.129 0.000 2.244 294 N HA -0.220 4.520 4.740 -0.001 0.000 0.183 294 N C 1.482 177.230 175.510 0.396 0.000 1.016 294 N CA 1.022 54.164 53.050 0.153 0.000 0.866 294 N CB -0.385 37.971 38.487 -0.218 0.000 0.980 294 N HN 0.572 nan 8.380 nan 0.000 0.430 295 W N 2.020 123.455 121.300 0.224 0.000 2.355 295 W HA -0.084 4.576 4.660 -0.000 0.000 0.309 295 W C 1.433 177.999 176.519 0.079 0.000 1.206 295 W CA 0.715 58.119 57.345 0.099 0.000 1.284 295 W CB -0.304 29.014 29.460 -0.237 0.000 1.145 295 W HN 0.015 nan 8.180 nan 0.000 0.502 296 L N 0.727 122.027 121.223 0.129 0.000 2.042 296 L HA -0.251 4.089 4.340 -0.001 0.000 0.210 296 L C 2.777 179.765 176.870 0.196 0.000 1.076 296 L CA 1.647 56.544 54.840 0.095 0.000 0.749 296 L CB -0.957 41.255 42.059 0.256 0.000 0.893 296 L HN -0.054 nan 8.230 nan 0.000 0.432 297 R N -0.336 120.322 120.500 0.264 0.000 2.096 297 R HA -0.177 4.163 4.340 -0.001 0.000 0.235 297 R C 2.208 178.638 176.300 0.217 0.000 1.127 297 R CA 1.184 57.475 56.100 0.317 0.000 0.968 297 R CB -0.440 29.959 30.300 0.166 0.000 0.861 297 R HN 0.204 nan 8.270 nan 0.000 0.440 298 L N 0.962 122.236 121.223 0.085 0.000 2.005 298 L HA -0.119 4.221 4.340 -0.001 0.000 0.207 298 L C 2.221 178.987 176.870 -0.175 0.000 1.072 298 L CA 1.565 56.392 54.840 -0.022 0.000 0.744 298 L CB -0.458 41.603 42.059 0.004 0.000 0.895 298 L HN 0.069 nan 8.230 nan 0.000 0.433 299 V N -2.308 117.363 119.914 -0.405 0.000 2.759 299 V HA 0.044 4.164 4.120 -0.001 0.000 0.256 299 V C 2.127 178.099 176.094 -0.203 0.000 1.080 299 V CA 1.446 63.507 62.300 -0.399 0.000 1.101 299 V CB -1.795 29.680 31.823 -0.579 0.000 0.698 299 V HN 0.453 nan 8.190 nan 0.000 0.477 300 G N 0.867 109.558 108.800 -0.182 0.000 2.920 300 G HA2 0.127 4.086 3.960 -0.001 0.000 0.208 300 G HA3 0.127 4.086 3.960 -0.001 0.000 0.208 300 G C 0.735 175.628 174.900 -0.013 0.000 1.159 300 G CA 0.633 45.557 45.100 -0.293 0.000 0.784 300 G HN 0.823 nan 8.290 nan 0.000 0.535 301 S N -0.962 114.775 115.700 0.063 0.000 2.654 301 S HA 0.383 4.853 4.470 -0.001 0.000 0.283 301 S C 1.113 175.725 174.600 0.021 0.000 1.180 301 S CA -0.524 57.724 58.200 0.081 0.000 1.021 301 S CB 2.395 65.640 63.200 0.075 0.000 1.018 301 S HN 0.121 nan 8.310 nan 0.000 0.532 302 K N 0.736 121.146 120.400 0.017 0.000 2.057 302 K HA -0.162 4.158 4.320 -0.001 0.000 0.207 302 K C 2.049 178.657 176.600 0.013 0.000 1.049 302 K CA 1.611 57.906 56.287 0.014 0.000 0.931 302 K CB -0.306 32.200 32.500 0.010 0.000 0.714 302 K HN 0.855 nan 8.250 nan 0.000 0.440 303 E N -0.502 119.700 120.200 0.005 0.000 2.058 303 E HA -0.180 4.170 4.350 -0.001 0.000 0.194 303 E C 1.895 178.486 176.600 -0.015 0.000 0.997 303 E CA 1.502 57.898 56.400 -0.006 0.000 0.801 303 E CB -0.270 29.424 29.700 -0.010 0.000 0.746 303 E HN 0.495 nan 8.360 nan 0.000 0.450 304 G N 0.485 109.271 108.800 -0.023 0.000 2.433 304 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.216 304 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.216 304 G C 1.478 176.353 174.900 -0.043 0.000 1.186 304 G CA 0.887 45.956 45.100 -0.052 0.000 0.779 304 G HN 0.302 nan 8.290 nan 0.000 0.543 305 Q N -0.086 119.703 119.800 -0.019 0.000 2.119 305 Q HA -0.076 4.264 4.340 -0.001 0.000 0.201 305 Q C 1.768 177.798 176.000 0.049 0.000 0.972 305 Q CA 1.207 57.018 55.803 0.014 0.000 0.847 305 Q CB -0.012 28.750 28.738 0.041 0.000 0.903 305 Q HN 0.328 nan 8.270 nan 0.000 0.433 306 D N -0.623 119.802 120.400 0.043 0.000 2.355 306 D HA -0.013 4.627 4.640 -0.001 0.000 0.218 306 D C 1.323 177.567 176.300 -0.093 0.000 1.004 306 D CA 0.618 54.630 54.000 0.020 0.000 0.880 306 D CB 0.248 41.084 40.800 0.061 0.000 0.911 306 D HN 0.123 nan 8.370 nan 0.000 0.528 307 T N -0.606 113.909 114.554 -0.064 0.000 2.852 307 T HA -0.083 4.266 4.350 -0.001 0.000 0.256 307 T C 2.153 176.801 174.700 -0.087 0.000 1.038 307 T CA 1.417 63.472 62.100 -0.075 0.000 1.141 307 T CB -0.018 68.825 68.868 -0.043 0.000 0.869 307 T HN 0.200 nan 8.240 nan 0.000 0.439 308 S N 2.199 117.856 115.700 -0.071 0.000 2.388 308 S HA -0.014 4.455 4.470 -0.001 0.000 0.223 308 S C 1.940 176.486 174.600 -0.091 0.000 1.034 308 S CA 0.472 58.624 58.200 -0.080 0.000 0.963 308 S CB -0.491 62.661 63.200 -0.079 0.000 0.827 308 S HN 0.298 nan 8.310 nan 0.000 0.481 309 N N 3.059 121.726 118.700 -0.055 0.000 2.166 309 N HA 0.027 4.767 4.740 -0.001 0.000 0.186 309 N C -1.039 174.473 175.510 0.003 0.000 1.019 309 N CA 1.329 54.387 53.050 0.014 0.000 0.856 309 N CB -1.615 36.971 38.487 0.165 0.000 0.993 309 N HN 0.374 nan 8.380 nan 0.000 0.426 310 P HA -0.071 nan 4.420 nan 0.000 0.218 310 P C 1.565 178.817 177.300 -0.080 0.000 1.148 310 P CA 0.843 63.779 63.100 -0.273 0.000 0.822 310 P CB -0.010 31.394 31.700 -0.492 0.000 0.784 311 L N -1.296 119.882 121.223 -0.075 0.000 2.156 311 L HA -0.085 4.255 4.340 -0.001 0.000 0.208 311 L C 2.388 179.256 176.870 -0.003 0.000 1.095 311 L CA 1.197 56.016 54.840 -0.035 0.000 0.770 311 L CB -0.501 41.529 42.059 -0.048 0.000 0.914 311 L HN -0.119 nan 8.230 nan 0.000 0.439 312 K N 0.016 120.410 120.400 -0.011 0.000 2.186 312 K HA 0.036 4.356 4.320 -0.001 0.000 0.202 312 K C 1.367 178.056 176.600 0.148 0.000 1.052 312 K CA 1.225 57.522 56.287 0.018 0.000 0.965 312 K CB 0.109 32.560 32.500 -0.081 0.000 0.746 312 K HN 0.217 nan 8.250 nan 0.000 0.457 313 G N -0.500 108.388 108.800 0.147 0.000 2.232 313 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.226 313 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.226 313 G C 0.180 175.235 174.900 0.259 0.000 0.996 313 G CA 0.418 45.643 45.100 0.207 0.000 0.626 313 G HN 0.523 nan 8.290 nan 0.000 0.509 314 S N 0.733 116.462 115.700 0.048 0.000 2.624 314 S HA 0.747 5.216 4.470 -0.001 0.000 0.263 314 S C 0.689 175.271 174.600 -0.029 0.000 1.287 314 S CA -0.144 57.908 58.200 -0.247 0.000 0.990 314 S CB 1.630 64.320 63.200 -0.849 0.000 0.950 314 S HN 1.417 nan 8.310 nan 0.000 0.561 315 I N -1.955 118.538 120.570 -0.129 0.000 2.947 315 I HA 0.820 4.989 4.170 -0.001 0.000 0.314 315 I C 0.194 176.204 176.117 -0.178 0.000 1.028 315 I CA -1.636 59.543 61.300 -0.202 0.000 1.077 315 I CB 1.123 38.928 38.000 -0.324 0.000 1.274 315 I HN 0.742 nan 8.210 nan 0.000 0.485 316 A N 2.303 125.034 122.820 -0.149 0.000 2.445 316 A HA 0.556 4.876 4.320 -0.001 0.000 0.242 316 A C 1.118 178.655 177.584 -0.078 0.000 1.075 316 A CA 0.226 52.237 52.037 -0.042 0.000 0.777 316 A CB 0.574 19.598 19.000 0.039 0.000 1.013 316 A HN 1.081 nan 8.150 nan 0.000 0.493 317 A N 2.139 124.967 122.820 0.014 0.000 1.970 317 A HA 0.059 4.379 4.320 -0.001 0.000 0.216 317 A C 1.384 179.177 177.584 0.348 0.000 1.170 317 A CA 0.478 52.588 52.037 0.121 0.000 0.645 317 A CB -0.182 18.859 19.000 0.069 0.000 0.816 317 A HN 0.800 nan 8.150 nan 0.000 0.447 318 R N 0.033 120.688 120.500 0.258 0.000 2.522 318 R HA 0.211 4.550 4.340 -0.001 0.000 0.284 318 R C 0.540 176.877 176.300 0.062 0.000 1.032 318 R CA -0.246 55.885 56.100 0.052 0.000 1.049 318 R CB 0.345 30.605 30.300 -0.067 0.000 0.956 318 R HN 0.401 nan 8.270 nan 0.000 0.422 319 L N 2.036 123.280 121.223 0.036 0.000 2.191 319 L HA -0.196 4.143 4.340 -0.001 0.000 0.212 319 L C 1.499 178.380 176.870 0.019 0.000 1.103 319 L CA 1.159 56.030 54.840 0.052 0.000 0.769 319 L CB -0.327 41.753 42.059 0.034 0.000 0.908 319 L HN 0.704 nan 8.230 nan 0.000 0.438 320 D N -1.606 118.790 120.400 -0.007 0.000 2.328 320 D HA -0.042 4.597 4.640 -0.001 0.000 0.226 320 D C 0.909 177.218 176.300 0.015 0.000 1.066 320 D CA -0.064 53.934 54.000 -0.002 0.000 0.861 320 D CB -0.145 40.645 40.800 -0.015 0.000 0.912 320 D HN -0.023 nan 8.370 nan 0.000 0.521 321 S N 0.441 116.155 115.700 0.022 0.000 2.558 321 S HA -0.055 4.414 4.470 -0.001 0.000 0.293 321 S C -0.123 174.513 174.600 0.060 0.000 1.292 321 S CA -0.363 57.866 58.200 0.048 0.000 1.063 321 S CB 0.307 63.513 63.200 0.009 0.000 0.831 321 S HN 0.233 nan 8.310 nan 0.000 0.499 322 D N 5.119 125.591 120.400 0.120 0.000 2.365 322 D HA 0.297 4.937 4.640 -0.001 0.000 0.237 322 D C -1.281 175.138 176.300 0.198 0.000 1.190 322 D CA -2.267 51.804 54.000 0.120 0.000 0.867 322 D CB 1.366 42.225 40.800 0.100 0.000 1.050 322 D HN 0.293 nan 8.370 nan 0.000 0.491 323 P HA -0.131 nan 4.420 nan 0.000 0.225 323 P C 1.089 178.515 177.300 0.210 0.000 1.148 323 P CA 0.638 63.823 63.100 0.142 0.000 0.779 323 P CB 0.056 31.782 31.700 0.044 0.000 0.780 324 S N -0.780 115.007 115.700 0.143 0.000 2.515 324 S HA -0.023 4.447 4.470 -0.001 0.000 0.231 324 S C 1.637 176.289 174.600 0.087 0.000 0.987 324 S CA 0.531 58.791 58.200 0.101 0.000 0.936 324 S CB -0.667 62.569 63.200 0.060 0.000 0.766 324 S HN 0.014 nan 8.310 nan 0.000 0.528 325 K N 0.460 120.927 120.400 0.110 0.000 2.459 325 K HA 0.234 4.554 4.320 -0.001 0.000 0.193 325 K C -0.605 175.837 176.600 -0.264 0.000 1.030 325 K CA 0.215 56.456 56.287 -0.077 0.000 1.026 325 K CB -0.196 32.212 32.500 -0.152 0.000 0.809 325 K HN 0.563 nan 8.250 nan 0.000 0.504 326 Y N 1.384 121.692 120.300 0.013 0.000 2.446 326 Y HA 0.122 4.672 4.550 -0.001 0.000 0.338 326 Y C 0.918 176.836 175.900 0.029 0.000 1.055 326 Y CA -1.637 56.474 58.100 0.018 0.000 1.101 326 Y CB 0.935 39.397 38.460 0.003 0.000 1.221 326 Y HN 0.034 nan 8.280 nan 0.000 0.460 327 N N 0.791 119.590 118.700 0.165 0.000 2.322 327 N HA 0.181 4.921 4.740 -0.001 0.000 0.270 327 N C 0.925 176.524 175.510 0.149 0.000 1.286 327 N CA 0.159 53.292 53.050 0.139 0.000 0.948 327 N CB 0.143 38.711 38.487 0.135 0.000 1.164 327 N HN 0.696 nan 8.380 nan 0.000 0.551 328 A N -1.111 121.805 122.820 0.159 0.000 1.933 328 A HA -0.178 4.142 4.320 -0.001 0.000 0.218 328 A C 2.044 179.728 177.584 0.168 0.000 1.175 328 A CA 1.378 53.537 52.037 0.203 0.000 0.628 328 A CB -1.395 17.770 19.000 0.275 0.000 0.814 328 A HN 0.734 nan 8.150 nan 0.000 0.444 329 Y N 0.695 120.948 120.300 -0.077 0.000 2.089 329 Y HA -0.064 4.486 4.550 -0.000 0.000 0.282 329 Y C 2.516 178.301 175.900 -0.193 0.000 1.139 329 Y CA 1.659 59.438 58.100 -0.534 0.000 1.123 329 Y CB -0.926 37.162 38.460 -0.620 0.000 0.980 329 Y HN 0.223 nan 8.280 nan 0.000 0.493 330 G N -0.381 108.337 108.800 -0.136 0.000 2.469 330 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.219 330 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.219 330 G C 1.454 176.233 174.900 -0.201 0.000 1.150 330 G CA 1.117 46.170 45.100 -0.078 0.000 0.763 330 G HN 0.543 nan 8.290 nan 0.000 0.561 331 Q N -0.037 119.716 119.800 -0.079 0.000 2.119 331 Q HA -0.047 4.292 4.340 -0.001 0.000 0.201 331 Q C 2.830 178.787 176.000 -0.071 0.000 0.972 331 Q CA 1.224 56.996 55.803 -0.050 0.000 0.847 331 Q CB -0.210 28.551 28.738 0.038 0.000 0.903 331 Q HN 0.495 nan 8.270 nan 0.000 0.433 332 S N 0.400 116.038 115.700 -0.104 0.000 2.356 332 S HA -0.166 4.304 4.470 -0.001 0.000 0.223 332 S C 2.021 176.549 174.600 -0.122 0.000 1.032 332 S CA 1.145 59.318 58.200 -0.045 0.000 1.005 332 S CB -0.188 63.091 63.200 0.131 0.000 0.867 332 S HN 0.462 nan 8.310 nan 0.000 0.449 333 A N 1.256 123.846 122.820 -0.384 0.000 1.933 333 A HA -0.035 4.285 4.320 -0.001 0.000 0.218 333 A C 2.246 179.876 177.584 0.077 0.000 1.175 333 A CA 1.660 53.603 52.037 -0.157 0.000 0.628 333 A CB -0.653 18.165 19.000 -0.304 0.000 0.814 333 A HN 0.627 nan 8.150 nan 0.000 0.444 334 M N -1.146 118.421 119.600 -0.055 0.000 2.117 334 M HA -0.172 4.308 4.480 -0.001 0.000 0.262 334 M C 2.424 178.774 176.300 0.083 0.000 1.065 334 M CA 1.536 56.834 55.300 -0.004 0.000 1.114 334 M CB -0.310 32.218 32.600 -0.121 0.000 1.361 334 M HN 0.369 nan 8.290 nan 0.000 0.408 335 R N 0.250 120.782 120.500 0.054 0.000 2.070 335 R HA -0.144 4.196 4.340 -0.001 0.000 0.233 335 R C 1.724 178.084 176.300 0.101 0.000 1.137 335 R CA 1.568 57.706 56.100 0.062 0.000 0.945 335 R CB -0.544 29.787 30.300 0.051 0.000 0.845 335 R HN 0.354 nan 8.270 nan 0.000 0.430 336 D N -0.118 120.384 120.400 0.171 0.000 2.178 336 D HA -0.220 4.420 4.640 -0.001 0.000 0.201 336 D C 1.436 177.906 176.300 0.284 0.000 0.980 336 D CA 0.699 54.852 54.000 0.256 0.000 0.842 336 D CB -0.397 40.614 40.800 0.353 0.000 0.948 336 D HN 0.393 nan 8.370 nan 0.000 0.472 337 W N 1.409 122.687 121.300 -0.037 0.000 2.342 337 W HA -0.209 4.451 4.660 -0.001 0.000 0.297 337 W C 1.314 177.679 176.519 -0.257 0.000 1.213 337 W CA 0.647 57.714 57.345 -0.462 0.000 1.251 337 W CB 0.180 29.364 29.460 -0.460 0.000 1.136 337 W HN -0.084 nan 8.180 nan 0.000 0.526 338 R N 0.143 120.551 120.500 -0.154 0.000 2.161 338 R HA -0.051 4.288 4.340 -0.001 0.000 0.213 338 R C 2.313 178.505 176.300 -0.179 0.000 1.055 338 R CA 1.603 57.556 56.100 -0.245 0.000 0.996 338 R CB -1.004 29.230 30.300 -0.111 0.000 0.901 338 R HN 0.314 nan 8.270 nan 0.000 0.456 339 S N -0.608 115.039 115.700 -0.088 0.000 2.497 339 S HA 0.139 4.609 4.470 -0.001 0.000 0.221 339 S C 0.634 175.211 174.600 -0.038 0.000 1.037 339 S CA -0.465 57.705 58.200 -0.050 0.000 0.920 339 S CB 0.162 63.359 63.200 -0.004 0.000 0.800 339 S HN 0.036 nan 8.310 nan 0.000 0.505 340 N N 2.160 120.853 118.700 -0.013 0.000 2.463 340 N HA 0.454 5.194 4.740 -0.001 0.000 0.270 340 N C -0.323 175.182 175.510 -0.009 0.000 1.205 340 N CA -0.548 52.523 53.050 0.035 0.000 0.974 340 N CB 0.331 38.916 38.487 0.163 0.000 1.197 340 N HN 0.273 nan 8.380 nan 0.000 0.504 341 R N 1.143 121.657 120.500 0.023 0.000 2.442 341 R HA 0.190 4.529 4.340 -0.001 0.000 0.291 341 R C -0.774 175.567 176.300 0.067 0.000 1.069 341 R CA 0.094 56.206 56.100 0.021 0.000 1.022 341 R CB -0.058 30.261 30.300 0.033 0.000 0.976 341 R HN 0.399 nan 8.270 nan 0.000 0.443 342 I N 6.669 127.263 120.570 0.041 0.000 2.359 342 I HA 0.302 4.472 4.170 -0.001 0.000 0.294 342 I C 0.161 176.372 176.117 0.157 0.000 0.987 342 I CA -0.637 60.731 61.300 0.113 0.000 1.225 342 I CB 0.949 38.952 38.000 0.004 0.000 1.366 342 I HN 0.601 nan 8.210 nan 0.000 0.466 343 V N 2.579 122.625 119.914 0.219 0.000 3.158 343 V HA 1.037 5.157 4.120 -0.001 0.000 0.311 343 V C -0.031 176.234 176.094 0.286 0.000 1.181 343 V CA -0.774 61.683 62.300 0.261 0.000 1.054 343 V CB 1.580 33.581 31.823 0.297 0.000 1.085 343 V HN 0.779 nan 8.190 nan 0.000 0.446 344 G N 0.117 109.123 108.800 0.343 0.000 2.410 344 G HA2 0.529 4.489 3.960 -0.001 0.000 0.330 344 G HA3 0.529 4.489 3.960 -0.001 0.000 0.330 344 G C -0.355 174.729 174.900 0.305 0.000 1.142 344 G CA -0.163 45.096 45.100 0.264 0.000 0.902 344 G HN 1.154 nan 8.290 nan 0.000 0.491 345 S N 0.145 115.955 115.700 0.183 0.000 2.564 345 S HA 0.096 4.565 4.470 -0.001 0.000 0.278 345 S C 1.353 175.976 174.600 0.040 0.000 1.333 345 S CA -0.654 57.640 58.200 0.156 0.000 1.048 345 S CB 0.908 64.213 63.200 0.175 0.000 0.900 345 S HN 0.606 nan 8.310 nan 0.000 0.505 346 L N 6.624 127.887 121.223 0.066 0.000 2.049 346 L HA 0.153 4.492 4.340 -0.001 0.000 0.203 346 L C 2.052 178.821 176.870 -0.168 0.000 1.074 346 L CA 1.693 56.400 54.840 -0.221 0.000 0.749 346 L CB -0.836 41.134 42.059 -0.147 0.000 0.907 346 L HN 0.606 nan 8.230 nan 0.000 0.439 347 V N 0.169 120.016 119.914 -0.112 0.000 2.759 347 V HA -0.183 3.936 4.120 -0.001 0.000 0.256 347 V C 1.383 177.144 176.094 -0.555 0.000 1.080 347 V CA 1.434 63.578 62.300 -0.261 0.000 1.101 347 V CB -1.071 30.650 31.823 -0.171 0.000 0.698 347 V HN 0.552 nan 8.190 nan 0.000 0.477 348 H N -0.615 118.393 119.070 -0.103 0.000 2.467 348 H HA 0.405 4.960 4.556 -0.001 0.000 0.275 348 H C 1.664 176.622 175.328 -0.617 0.000 1.131 348 H CA 0.679 56.465 56.048 -0.436 0.000 0.989 348 H CB 0.488 30.088 29.762 -0.270 0.000 1.696 348 H HN 0.423 nan 8.280 nan 0.000 0.574 349 G N 0.704 109.374 108.800 -0.216 0.000 2.176 349 G HA2 -0.370 3.590 3.960 -0.001 0.000 0.253 349 G HA3 -0.370 3.590 3.960 -0.001 0.000 0.253 349 G C 1.392 176.260 174.900 -0.054 0.000 0.979 349 G CA 0.513 45.567 45.100 -0.077 0.000 0.641 349 G HN 0.565 nan 8.290 nan 0.000 0.530 350 A N -0.187 122.588 122.820 -0.074 0.000 1.897 350 A HA 0.390 4.709 4.320 -0.001 0.000 0.215 350 A C 2.603 180.124 177.584 -0.105 0.000 1.181 350 A CA 3.284 55.301 52.037 -0.033 0.000 0.620 350 A CB -0.436 18.582 19.000 0.031 0.000 0.821 350 A HN 1.610 nan 8.150 nan 0.000 0.443 351 V N -4.942 114.814 119.914 -0.263 0.000 3.431 351 V HA 0.674 4.794 4.120 -0.001 0.000 0.253 351 V C 0.750 176.578 176.094 -0.444 0.000 1.184 351 V CA 0.426 62.477 62.300 -0.414 0.000 1.104 351 V CB -0.554 30.775 31.823 -0.823 0.000 0.799 351 V HN 0.714 nan 8.190 nan 0.000 0.462 352 A N 1.501 124.057 122.820 -0.440 0.000 2.435 352 A HA 0.905 5.225 4.320 -0.001 0.000 0.304 352 A C -3.062 174.442 177.584 -0.133 0.000 1.064 352 A CA -1.974 49.886 52.037 -0.295 0.000 0.727 352 A CB 1.414 20.151 19.000 -0.439 0.000 1.284 352 A HN 0.183 nan 8.150 nan 0.000 0.415 353 P HA 0.143 nan 4.420 nan 0.000 0.272 353 P C 0.280 177.572 177.300 -0.015 0.000 1.240 353 P CA 0.033 63.100 63.100 -0.055 0.000 0.791 353 P CB 0.735 32.402 31.700 -0.055 0.000 0.978 354 E N 0.485 120.646 120.200 -0.065 0.000 2.160 354 E HA -0.178 4.171 4.350 -0.001 0.000 0.195 354 E C 1.984 178.559 176.600 -0.042 0.000 0.991 354 E CA 1.833 58.194 56.400 -0.065 0.000 0.810 354 E CB -0.277 29.347 29.700 -0.126 0.000 0.742 354 E HN 0.549 nan 8.360 nan 0.000 0.466 355 S N 0.673 116.352 115.700 -0.036 0.000 2.374 355 S HA -0.228 4.242 4.470 -0.001 0.000 0.227 355 S C 1.869 176.491 174.600 0.036 0.000 1.037 355 S CA 1.111 59.301 58.200 -0.016 0.000 1.024 355 S CB -0.509 62.685 63.200 -0.009 0.000 0.861 355 S HN 0.349 nan 8.310 nan 0.000 0.456 356 F N 1.747 121.675 119.950 -0.038 0.000 2.179 356 F HA 0.262 4.789 4.527 -0.001 0.000 0.292 356 F C 2.417 178.219 175.800 0.003 0.000 1.089 356 F CA 0.948 58.946 58.000 -0.003 0.000 1.295 356 F CB -0.306 38.714 39.000 0.034 0.000 1.041 356 F HN 0.074 nan 8.300 nan 0.000 0.487 357 M N 0.270 119.969 119.600 0.166 0.000 2.106 357 M HA -0.268 4.212 4.480 -0.001 0.000 0.259 357 M C 2.361 178.652 176.300 -0.015 0.000 1.068 357 M CA 2.275 57.612 55.300 0.061 0.000 1.100 357 M CB -0.802 31.803 32.600 0.009 0.000 1.351 357 M HN 0.360 nan 8.290 nan 0.000 0.404 358 S N -0.379 115.291 115.700 -0.050 0.000 2.423 358 S HA -0.141 4.329 4.470 -0.001 0.000 0.231 358 S C 1.716 176.262 174.600 -0.090 0.000 1.014 358 S CA 0.930 59.090 58.200 -0.066 0.000 0.965 358 S CB -0.418 62.738 63.200 -0.074 0.000 0.785 358 S HN 0.583 nan 8.310 nan 0.000 0.495 359 Q N -0.904 118.806 119.800 -0.150 0.000 2.402 359 Q HA 0.253 4.592 4.340 -0.001 0.000 0.206 359 Q C 1.358 177.215 176.000 -0.238 0.000 0.919 359 Q CA 0.176 55.859 55.803 -0.200 0.000 0.923 359 Q CB -0.160 28.434 28.738 -0.241 0.000 1.048 359 Q HN 0.624 nan 8.270 nan 0.000 0.515 360 F N 1.018 120.719 119.950 -0.416 0.000 2.293 360 F HA -0.030 4.496 4.527 -0.001 0.000 0.300 360 F C 1.964 177.648 175.800 -0.193 0.000 1.086 360 F CA 1.370 59.141 58.000 -0.382 0.000 1.375 360 F CB -0.226 38.582 39.000 -0.321 0.000 1.045 360 F HN 0.028 nan 8.300 nan 0.000 0.516 361 G N -1.102 107.652 108.800 -0.077 0.000 2.432 361 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.219 361 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.219 361 G C 1.683 176.499 174.900 -0.141 0.000 1.135 361 G CA 1.323 46.379 45.100 -0.074 0.000 0.767 361 G HN 0.354 nan 8.290 nan 0.000 0.550 362 T N 0.952 115.406 114.554 -0.167 0.000 2.737 362 T HA -0.108 4.242 4.350 -0.001 0.000 0.265 362 T C 2.579 177.140 174.700 -0.232 0.000 1.038 362 T CA 1.193 63.193 62.100 -0.167 0.000 1.144 362 T CB -0.284 68.491 68.868 -0.156 0.000 0.866 362 T HN 0.068 nan 8.240 nan 0.000 0.434 363 V N 1.609 121.307 119.914 -0.360 0.000 2.282 363 V HA -0.236 3.884 4.120 -0.001 0.000 0.249 363 V C 2.476 178.322 176.094 -0.413 0.000 1.057 363 V CA 2.030 64.048 62.300 -0.469 0.000 1.032 363 V CB -0.648 30.747 31.823 -0.714 0.000 0.645 363 V HN 0.399 nan 8.190 nan 0.000 0.447 364 M N 0.269 119.622 119.600 -0.411 0.000 2.117 364 M HA -0.158 4.322 4.480 -0.001 0.000 0.262 364 M C 1.990 178.301 176.300 0.017 0.000 1.065 364 M CA 1.758 56.977 55.300 -0.135 0.000 1.114 364 M CB -0.735 31.798 32.600 -0.111 0.000 1.361 364 M HN 0.395 nan 8.290 nan 0.000 0.408 365 E N -0.092 120.081 120.200 -0.045 0.000 2.070 365 E HA -0.236 4.113 4.350 -0.001 0.000 0.197 365 E C 1.836 178.415 176.600 -0.035 0.000 1.004 365 E CA 2.000 58.387 56.400 -0.022 0.000 0.805 365 E CB -0.745 28.927 29.700 -0.046 0.000 0.744 365 E HN 0.791 nan 8.360 nan 0.000 0.451 366 I N -1.615 118.906 120.570 -0.081 0.000 2.676 366 I HA -0.122 4.047 4.170 -0.001 0.000 0.259 366 I C 2.070 178.144 176.117 -0.072 0.000 1.194 366 I CA 1.085 62.327 61.300 -0.097 0.000 1.473 366 I CB -0.363 37.556 38.000 -0.135 0.000 1.096 366 I HN -0.058 nan 8.210 nan 0.000 0.443 367 F N 1.165 121.010 119.950 -0.175 0.000 2.163 367 F HA -0.017 4.509 4.527 -0.001 0.000 0.297 367 F C 2.009 177.820 175.800 0.019 0.000 1.094 367 F CA 1.376 59.322 58.000 -0.091 0.000 1.290 367 F CB -0.110 38.899 39.000 0.014 0.000 1.017 367 F HN -0.016 nan 8.300 nan 0.000 0.483 368 L N 0.158 121.404 121.223 0.038 0.000 2.083 368 L HA -0.185 4.155 4.340 -0.001 0.000 0.209 368 L C 2.352 179.139 176.870 -0.139 0.000 1.083 368 L CA 1.474 56.290 54.840 -0.040 0.000 0.752 368 L CB -1.644 40.446 42.059 0.052 0.000 0.899 368 L HN 0.221 nan 8.230 nan 0.000 0.433 369 Q N -0.968 118.760 119.800 -0.119 0.000 2.089 369 Q HA -0.052 4.288 4.340 -0.001 0.000 0.195 369 Q C 2.285 178.191 176.000 -0.156 0.000 0.963 369 Q CA 1.857 57.591 55.803 -0.116 0.000 0.834 369 Q CB -0.716 27.973 28.738 -0.082 0.000 0.906 369 Q HN 0.646 nan 8.270 nan 0.000 0.452 370 T N -1.836 112.605 114.554 -0.188 0.000 3.014 370 T HA 0.008 4.358 4.350 -0.001 0.000 0.263 370 T C 0.729 175.264 174.700 -0.274 0.000 1.078 370 T CA 0.070 62.058 62.100 -0.186 0.000 1.135 370 T CB 0.104 68.885 68.868 -0.145 0.000 0.895 370 T HN 0.102 nan 8.240 nan 0.000 0.480 371 R N 1.549 121.730 120.500 -0.532 0.000 3.610 371 R HA -0.135 4.204 4.340 -0.001 0.000 0.274 371 R C -0.489 175.580 176.300 -0.386 0.000 1.123 371 R CA 0.678 56.284 56.100 -0.824 0.000 0.747 371 R CB -2.863 27.158 30.300 -0.465 0.000 1.149 371 R HN 0.594 nan 8.270 nan 0.000 0.471 372 N N 0.723 119.313 118.700 -0.183 0.000 2.501 372 N HA 0.234 4.974 4.740 -0.001 0.000 0.245 372 N C -1.706 173.941 175.510 0.230 0.000 0.974 372 N CA -2.395 50.681 53.050 0.042 0.000 0.941 372 N CB 1.405 39.878 38.487 -0.023 0.000 1.122 372 N HN -0.166 nan 8.380 nan 0.000 0.507 373 P HA -0.149 nan 4.420 nan 0.000 0.216 373 P C 1.075 178.402 177.300 0.046 0.000 1.150 373 P CA 1.126 64.406 63.100 0.300 0.000 0.837 373 P CB 0.499 32.413 31.700 0.357 0.000 0.786 374 Q N -0.107 119.727 119.800 0.057 0.000 2.123 374 Q HA -0.055 4.285 4.340 -0.001 0.000 0.199 374 Q C 2.074 178.039 176.000 -0.057 0.000 0.966 374 Q CA 1.782 57.595 55.803 0.017 0.000 0.845 374 Q CB -1.239 27.518 28.738 0.033 0.000 0.907 374 Q HN 0.100 nan 8.270 nan 0.000 0.439 375 A N 0.298 123.074 122.820 -0.074 0.000 1.902 375 A HA -0.078 4.241 4.320 -0.001 0.000 0.217 375 A C 2.278 179.722 177.584 -0.233 0.000 1.181 375 A CA 1.903 53.870 52.037 -0.117 0.000 0.623 375 A CB -1.192 17.750 19.000 -0.095 0.000 0.818 375 A HN 0.505 nan 8.150 nan 0.000 0.443 376 A N -0.161 122.421 122.820 -0.397 0.000 1.877 376 A HA 0.170 4.490 4.320 -0.001 0.000 0.216 376 A C 2.534 179.674 177.584 -0.740 0.000 1.186 376 A CA 2.149 53.672 52.037 -0.856 0.000 0.620 376 A CB -1.098 16.842 19.000 -1.766 0.000 0.822 376 A HN 1.072 nan 8.150 nan 0.000 0.443 377 A N 0.383 122.886 122.820 -0.528 0.000 1.883 377 A HA -0.226 4.094 4.320 -0.001 0.000 0.217 377 A C 1.916 179.512 177.584 0.020 0.000 1.186 377 A CA 1.962 53.985 52.037 -0.024 0.000 0.624 377 A CB -0.712 18.378 19.000 0.150 0.000 0.822 377 A HN 0.543 nan 8.150 nan 0.000 0.444 378 N N 0.467 119.139 118.700 -0.047 0.000 2.166 378 N HA -0.103 4.637 4.740 -0.001 0.000 0.186 378 N C 1.840 177.311 175.510 -0.064 0.000 1.019 378 N CA 1.607 54.641 53.050 -0.026 0.000 0.856 378 N CB -0.630 37.835 38.487 -0.038 0.000 0.993 378 N HN 0.487 nan 8.380 nan 0.000 0.426 379 A N 0.870 123.605 122.820 -0.141 0.000 1.877 379 A HA 0.042 4.362 4.320 -0.001 0.000 0.216 379 A C 2.349 179.825 177.584 -0.180 0.000 1.186 379 A CA 1.932 53.866 52.037 -0.172 0.000 0.620 379 A CB -0.897 17.957 19.000 -0.243 0.000 0.822 379 A HN 0.310 nan 8.150 nan 0.000 0.443 380 A N -1.128 121.573 122.820 -0.199 0.000 1.933 380 A HA -0.180 4.140 4.320 -0.001 0.000 0.218 380 A C 2.144 179.571 177.584 -0.260 0.000 1.175 380 A CA 2.093 53.962 52.037 -0.279 0.000 0.628 380 A CB -0.483 18.327 19.000 -0.316 0.000 0.814 380 A HN 0.521 nan 8.150 nan 0.000 0.444 381 Q N -0.125 119.643 119.800 -0.052 0.000 2.124 381 Q HA -0.015 4.324 4.340 -0.001 0.000 0.202 381 Q C 2.056 178.092 176.000 0.061 0.000 0.977 381 Q CA 2.015 57.885 55.803 0.111 0.000 0.850 381 Q CB -0.610 28.230 28.738 0.170 0.000 0.901 381 Q HN 0.562 nan 8.270 nan 0.000 0.429 382 A N 0.309 123.131 122.820 0.003 0.000 1.902 382 A HA -0.150 4.169 4.320 -0.001 0.000 0.217 382 A C 1.905 179.489 177.584 -0.001 0.000 1.181 382 A CA 1.518 53.552 52.037 -0.005 0.000 0.623 382 A CB -0.678 18.300 19.000 -0.037 0.000 0.818 382 A HN 0.439 nan 8.150 nan 0.000 0.443 383 I N 0.117 120.668 120.570 -0.032 0.000 2.179 383 I HA -0.240 3.930 4.170 -0.001 0.000 0.242 383 I C 2.956 179.156 176.117 0.138 0.000 1.088 383 I CA 1.409 62.696 61.300 -0.021 0.000 1.357 383 I CB -1.743 36.141 38.000 -0.194 0.000 1.051 383 I HN 0.361 nan 8.210 nan 0.000 0.409 384 A N 0.788 123.752 122.820 0.239 0.000 1.908 384 A HA -0.233 4.087 4.320 -0.001 0.000 0.218 384 A C 1.999 179.676 177.584 0.155 0.000 1.181 384 A CA 2.117 54.324 52.037 0.283 0.000 0.627 384 A CB -0.657 18.516 19.000 0.289 0.000 0.818 384 A HN 0.381 nan 8.150 nan 0.000 0.445 385 D N -0.568 119.897 120.400 0.108 0.000 2.144 385 D HA -0.129 4.510 4.640 -0.001 0.000 0.200 385 D C 2.187 178.517 176.300 0.050 0.000 0.978 385 D CA 1.445 55.485 54.000 0.067 0.000 0.833 385 D CB -0.426 40.404 40.800 0.049 0.000 0.961 385 D HN 0.644 nan 8.370 nan 0.000 0.470 386 Q N 0.087 119.914 119.800 0.045 0.000 2.119 386 Q HA -0.073 4.266 4.340 -0.001 0.000 0.201 386 Q C 2.207 178.226 176.000 0.032 0.000 0.972 386 Q CA 1.059 56.877 55.803 0.025 0.000 0.847 386 Q CB 0.208 28.950 28.738 0.006 0.000 0.903 386 Q HN 0.320 nan 8.270 nan 0.000 0.433 387 V N -3.842 116.110 119.914 0.062 0.000 3.647 387 V HA 0.393 4.513 4.120 -0.001 0.000 0.279 387 V C 0.952 177.078 176.094 0.053 0.000 1.314 387 V CA 0.523 62.859 62.300 0.060 0.000 1.125 387 V CB -0.246 31.637 31.823 0.101 0.000 0.907 387 V HN 0.348 nan 8.190 nan 0.000 0.434 388 G N 1.091 109.925 108.800 0.056 0.000 2.272 388 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.280 388 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.280 388 G C -0.287 174.639 174.900 0.042 0.000 1.067 388 G CA 0.342 45.467 45.100 0.041 0.000 0.902 388 G HN 0.856 nan 8.290 nan 0.000 0.500 389 L N 0.030 121.290 121.223 0.062 0.000 2.601 389 L HA 0.451 4.790 4.340 -0.001 0.000 0.277 389 L C 1.597 178.477 176.870 0.018 0.000 1.219 389 L CA 2.294 57.160 54.840 0.043 0.000 0.915 389 L CB 0.446 42.529 42.059 0.039 0.000 1.160 389 L HN 1.620 nan 8.230 nan 0.000 0.494 390 G N 3.690 112.498 108.800 0.013 0.000 2.213 390 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.226 390 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.226 390 G C 1.155 176.064 174.900 0.016 0.000 0.992 390 G CA 0.461 45.566 45.100 0.008 0.000 0.632 390 G HN 0.828 nan 8.290 nan 0.000 0.511 391 R N 0.406 120.917 120.500 0.018 0.000 2.115 391 R HA 0.362 4.701 4.340 -0.001 0.000 0.226 391 R C 1.547 177.870 176.300 0.039 0.000 1.100 391 R CA 0.619 56.733 56.100 0.024 0.000 0.980 391 R CB -0.334 29.978 30.300 0.020 0.000 0.875 391 R HN 0.419 nan 8.270 nan 0.000 0.445 392 L N 0.000 121.239 121.223 0.027 0.000 2.949 392 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 392 L CA 0.000 54.867 54.840 0.044 0.000 0.813 392 L CB 0.000 42.022 42.059 -0.061 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502