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 2j8d_1_H DATA FIRST_RESID 1 DATA SEQUENCE MVGVTAFGNF DLASLAIYSF WIFLAGLIYY LQTENMREGY PLENEDGTPA DATA SEQUENCE ANQGPFPLPK PKTFILPHGR GTLTVPGPES EDRPIALART AVSEGFPHAP DATA SEQUENCE TGDPMKDGVG PASWVARRDL PELDGHGHNK IKPMKAAAGF HVSAGKNPIG DATA SEQUENCE LPVRGCDLEI AGKVVDIWVD IPEQMARFLE VELKDGSTRL LPMQMVKVQS DATA SEQUENCE NRVHVNALSS DLFAGIPTIK SPTEVTLLEE DKICGYVAGG LMYAAPKRKS DATA SEQUENCE VVAAMLAEYA 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 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 V N -1.601 118.317 119.914 0.008 0.000 2.638 2 V HA 1.119 5.239 4.120 -0.000 0.000 0.306 2 V C -0.071 176.025 176.094 0.002 0.000 1.052 2 V CA -0.518 61.789 62.300 0.012 0.000 0.885 2 V CB 1.761 33.591 31.823 0.013 0.000 0.999 2 V HN 0.642 nan 8.190 nan 0.000 0.424 3 G N 2.278 111.080 108.800 0.003 0.000 1.885 3 G HA2 0.468 4.427 3.960 -0.000 0.000 0.309 3 G HA3 0.468 4.427 3.960 -0.000 0.000 0.309 3 G C -1.333 173.536 174.900 -0.051 0.000 1.751 3 G CA -0.331 44.754 45.100 -0.026 0.000 0.949 3 G HN 1.031 nan 8.290 nan 0.000 0.564 4 V N 2.793 122.678 119.914 -0.048 0.000 2.204 4 V HA 0.494 4.613 4.120 -0.000 0.000 0.264 4 V C 0.684 176.649 176.094 -0.215 0.000 1.106 4 V CA 0.273 62.530 62.300 -0.072 0.000 0.947 4 V CB 0.213 32.114 31.823 0.129 0.000 1.164 4 V HN 0.804 nan 8.190 nan 0.000 0.461 5 T N 0.418 114.710 114.554 -0.438 0.000 3.236 5 T HA 0.129 4.479 4.350 -0.000 0.000 0.265 5 T C 1.998 176.453 174.700 -0.409 0.000 0.912 5 T CA 0.658 62.571 62.100 -0.313 0.000 0.946 5 T CB 0.334 69.119 68.868 -0.137 0.000 1.241 5 T HN 0.471 nan 8.240 nan 0.000 0.513 6 A N 2.051 124.541 122.820 -0.550 0.000 1.927 6 A HA -0.098 4.222 4.320 -0.000 0.000 0.220 6 A C 1.828 179.309 177.584 -0.172 0.000 1.185 6 A CA 2.135 53.964 52.037 -0.346 0.000 0.639 6 A CB -1.185 17.648 19.000 -0.278 0.000 0.820 6 A HN 0.618 nan 8.150 nan 0.000 0.451 7 F N -1.668 118.351 119.950 0.114 0.000 2.407 7 F HA 0.369 4.896 4.527 -0.000 0.000 0.299 7 F C 1.431 177.336 175.800 0.176 0.000 1.097 7 F CA 0.432 58.507 58.000 0.125 0.000 1.422 7 F CB -0.565 38.476 39.000 0.068 0.000 1.067 7 F HN 0.264 nan 8.300 nan 0.000 0.539 8 G N 0.291 109.264 108.800 0.287 0.000 4.665 8 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.227 8 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.227 8 G C -0.186 174.725 174.900 0.017 0.000 2.385 8 G CA -0.460 44.721 45.100 0.136 0.000 0.869 8 G HN 0.259 nan 8.290 nan 0.000 0.344 9 N N 0.182 118.924 118.700 0.069 0.000 2.171 9 N HA 0.119 4.859 4.740 -0.000 0.000 0.212 9 N C 1.703 177.244 175.510 0.052 0.000 1.184 9 N CA -0.101 52.962 53.050 0.022 0.000 0.888 9 N CB 0.316 38.817 38.487 0.024 0.000 1.038 9 N HN 0.473 nan 8.380 nan 0.000 0.517 10 F N 0.115 120.050 119.950 -0.024 0.000 2.604 10 F HA 0.168 4.695 4.527 -0.000 0.000 0.298 10 F C 1.648 177.451 175.800 0.005 0.000 1.131 10 F CA 0.150 58.142 58.000 -0.013 0.000 1.457 10 F CB -0.109 38.880 39.000 -0.017 0.000 1.095 10 F HN -0.203 nan 8.300 nan 0.000 0.574 11 D N 1.628 121.606 120.400 -0.703 0.000 2.116 11 D HA -0.167 4.473 4.640 -0.000 0.000 0.193 11 D C 0.871 177.058 176.300 -0.188 0.000 0.998 11 D CA 0.951 54.667 54.000 -0.473 0.000 0.836 11 D CB -0.265 40.311 40.800 -0.374 0.000 0.951 11 D HN 0.280 nan 8.370 nan 0.000 0.449 12 L N -0.757 120.403 121.223 -0.105 0.000 2.410 12 L HA 0.331 4.670 4.340 -0.000 0.000 0.273 12 L C 0.794 177.662 176.870 -0.004 0.000 1.144 12 L CA 0.879 55.699 54.840 -0.033 0.000 0.863 12 L CB 0.818 42.870 42.059 -0.013 0.000 1.140 12 L HN 0.269 nan 8.230 nan 0.000 0.463 13 A N 2.534 125.364 122.820 0.016 0.000 1.708 13 A HA -0.227 4.093 4.320 -0.000 0.000 0.204 13 A C 1.750 179.370 177.584 0.059 0.000 0.603 13 A CA 0.686 52.746 52.037 0.038 0.000 1.269 13 A CB -1.953 17.079 19.000 0.053 0.000 1.398 13 A HN 0.619 nan 8.150 nan 0.000 0.707 14 S N -0.289 115.431 115.700 0.033 0.000 2.348 14 S HA -0.122 4.348 4.470 -0.000 0.000 0.221 14 S C 1.843 176.495 174.600 0.087 0.000 1.033 14 S CA 1.880 60.109 58.200 0.047 0.000 1.010 14 S CB -0.447 62.725 63.200 -0.047 0.000 0.891 14 S HN 1.243 nan 8.310 nan 0.000 0.442 15 L N 1.941 123.185 121.223 0.034 0.000 2.013 15 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 15 L C 2.325 179.293 176.870 0.163 0.000 1.073 15 L CA 2.145 57.035 54.840 0.082 0.000 0.753 15 L CB -1.005 41.070 42.059 0.027 0.000 0.890 15 L HN 0.267 nan 8.230 nan 0.000 0.432 16 A N -0.921 121.965 122.820 0.110 0.000 1.898 16 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 16 A C 2.258 179.932 177.584 0.150 0.000 1.181 16 A CA 1.929 54.027 52.037 0.101 0.000 0.620 16 A CB -0.866 18.161 19.000 0.044 0.000 0.819 16 A HN 0.483 nan 8.150 nan 0.000 0.442 17 I N -1.899 118.775 120.570 0.173 0.000 2.353 17 I HA -0.117 4.053 4.170 -0.000 0.000 0.248 17 I C 2.149 178.491 176.117 0.375 0.000 1.119 17 I CA 1.111 62.540 61.300 0.215 0.000 1.417 17 I CB -0.520 37.607 38.000 0.213 0.000 1.078 17 I HN 0.490 nan 8.210 nan 0.000 0.421 18 Y N 0.743 121.193 120.300 0.249 0.000 2.145 18 Y HA -0.263 4.287 4.550 -0.000 0.000 0.286 18 Y C 2.608 178.648 175.900 0.234 0.000 1.145 18 Y CA 2.118 60.374 58.100 0.260 0.000 1.148 18 Y CB -0.613 37.934 38.460 0.146 0.000 0.981 18 Y HN 0.157 nan 8.280 nan 0.000 0.507 19 S N 0.403 116.237 115.700 0.223 0.000 2.370 19 S HA -0.229 4.241 4.470 -0.000 0.000 0.226 19 S C 1.760 176.409 174.600 0.083 0.000 1.033 19 S CA 1.512 59.776 58.200 0.107 0.000 1.011 19 S CB -0.922 62.366 63.200 0.147 0.000 0.852 19 S HN 0.609 nan 8.310 nan 0.000 0.457 20 F N 0.872 120.819 119.950 -0.006 0.000 2.134 20 F HA -0.098 4.429 4.527 -0.000 0.000 0.299 20 F C 1.784 177.563 175.800 -0.035 0.000 1.097 20 F CA 1.216 59.178 58.000 -0.063 0.000 1.264 20 F CB -0.473 38.385 39.000 -0.238 0.000 1.001 20 F HN 0.216 nan 8.300 nan 0.000 0.479 21 W N 0.485 121.803 121.300 0.030 0.000 2.363 21 W HA -0.132 4.528 4.660 -0.000 0.000 0.296 21 W C 2.343 178.740 176.519 -0.204 0.000 1.212 21 W CA 1.130 58.425 57.345 -0.083 0.000 1.260 21 W CB -0.462 28.993 29.460 -0.009 0.000 1.131 21 W HN 0.014 nan 8.180 nan 0.000 0.530 22 I N -0.826 119.728 120.570 -0.028 0.000 2.202 22 I HA -0.316 3.854 4.170 -0.000 0.000 0.242 22 I C 2.337 178.396 176.117 -0.098 0.000 1.091 22 I CA 1.405 62.644 61.300 -0.102 0.000 1.368 22 I CB -0.788 37.108 38.000 -0.174 0.000 1.058 22 I HN -0.048 nan 8.210 nan 0.000 0.410 23 F N 1.480 121.283 119.950 -0.245 0.000 2.126 23 F HA -0.275 4.252 4.527 -0.000 0.000 0.299 23 F C 2.165 177.776 175.800 -0.316 0.000 1.096 23 F CA 1.628 59.466 58.000 -0.271 0.000 1.255 23 F CB -0.285 38.535 39.000 -0.300 0.000 0.997 23 F HN -0.036 nan 8.300 nan 0.000 0.479 24 L N 0.926 121.782 121.223 -0.612 0.000 2.093 24 L HA 0.041 4.381 4.340 -0.000 0.000 0.208 24 L C 2.447 179.131 176.870 -0.310 0.000 1.085 24 L CA 1.891 56.365 54.840 -0.608 0.000 0.755 24 L CB -1.416 40.335 42.059 -0.513 0.000 0.904 24 L HN 0.205 nan 8.230 nan 0.000 0.435 25 A N -0.469 122.255 122.820 -0.160 0.000 1.902 25 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 25 A C 2.355 179.899 177.584 -0.067 0.000 1.181 25 A CA 1.568 53.574 52.037 -0.051 0.000 0.623 25 A CB -1.585 17.400 19.000 -0.025 0.000 0.818 25 A HN 0.507 nan 8.150 nan 0.000 0.443 26 G N -0.247 108.453 108.800 -0.166 0.000 2.440 26 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 26 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 26 G C 1.506 176.331 174.900 -0.124 0.000 1.154 26 G CA 1.250 46.268 45.100 -0.137 0.000 0.767 26 G HN 0.492 nan 8.290 nan 0.000 0.552 27 L N 0.648 121.632 121.223 -0.398 0.000 2.017 27 L HA 0.091 4.431 4.340 -0.000 0.000 0.208 27 L C 2.667 179.520 176.870 -0.029 0.000 1.073 27 L CA 1.374 56.033 54.840 -0.302 0.000 0.745 27 L CB -0.353 41.330 42.059 -0.626 0.000 0.894 27 L HN 0.258 nan 8.230 nan 0.000 0.432 28 I N -1.753 118.792 120.570 -0.041 0.000 2.361 28 I HA -0.318 3.851 4.170 -0.000 0.000 0.251 28 I C 2.284 178.437 176.117 0.059 0.000 1.133 28 I CA 1.343 62.651 61.300 0.014 0.000 1.413 28 I CB -0.353 37.673 38.000 0.044 0.000 1.073 28 I HN 0.355 nan 8.210 nan 0.000 0.424 29 Y N 0.730 121.057 120.300 0.044 0.000 2.133 29 Y HA -0.378 4.172 4.550 -0.000 0.000 0.287 29 Y C 2.626 178.555 175.900 0.048 0.000 1.134 29 Y CA 1.878 60.058 58.100 0.133 0.000 1.133 29 Y CB -0.703 37.844 38.460 0.146 0.000 0.987 29 Y HN 0.211 nan 8.280 nan 0.000 0.502 30 Y N 0.440 120.777 120.300 0.061 0.000 2.069 30 Y HA -0.344 4.206 4.550 -0.000 0.000 0.278 30 Y C 2.017 177.827 175.900 -0.150 0.000 1.175 30 Y CA 2.331 60.399 58.100 -0.054 0.000 1.134 30 Y CB -0.793 37.654 38.460 -0.022 0.000 0.965 30 Y HN 0.195 nan 8.280 nan 0.000 0.498 31 L N -0.201 120.873 121.223 -0.248 0.000 2.056 31 L HA -0.209 4.131 4.340 -0.000 0.000 0.207 31 L C 2.636 179.258 176.870 -0.414 0.000 1.078 31 L CA 1.646 56.261 54.840 -0.375 0.000 0.749 31 L CB -0.720 41.249 42.059 -0.150 0.000 0.901 31 L HN 0.251 nan 8.230 nan 0.000 0.433 32 Q N 0.297 119.829 119.800 -0.447 0.000 2.050 32 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 32 Q C 2.229 177.847 176.000 -0.636 0.000 0.980 32 Q CA 2.730 58.157 55.803 -0.627 0.000 0.840 32 Q CB -0.548 27.545 28.738 -1.075 0.000 0.898 32 Q HN 0.587 nan 8.270 nan 0.000 0.424 33 T N -1.739 112.440 114.554 -0.624 0.000 2.821 33 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 33 T C 1.535 175.988 174.700 -0.412 0.000 1.046 33 T CA 1.121 62.917 62.100 -0.507 0.000 1.139 33 T CB -0.328 68.257 68.868 -0.471 0.000 0.871 33 T HN 0.195 nan 8.240 nan 0.000 0.454 34 E N 1.986 121.910 120.200 -0.460 0.000 2.130 34 E HA -0.101 4.249 4.350 -0.000 0.000 0.196 34 E C 1.774 178.205 176.600 -0.282 0.000 0.998 34 E CA 0.890 57.056 56.400 -0.392 0.000 0.806 34 E CB -0.468 28.908 29.700 -0.540 0.000 0.738 34 E HN 0.634 nan 8.360 nan 0.000 0.459 35 N N -0.043 118.472 118.700 -0.309 0.000 2.434 35 N HA 0.037 4.777 4.740 -0.000 0.000 0.196 35 N C 0.704 176.076 175.510 -0.229 0.000 1.183 35 N CA 0.178 53.094 53.050 -0.222 0.000 0.849 35 N CB 0.141 38.505 38.487 -0.204 0.000 0.992 35 N HN 0.198 nan 8.380 nan 0.000 0.460 36 M N -0.440 118.965 119.600 -0.325 0.000 2.475 36 M HA 0.194 4.674 4.480 -0.000 0.000 0.283 36 M C 1.135 177.338 176.300 -0.161 0.000 1.165 36 M CA -0.062 54.973 55.300 -0.442 0.000 0.976 36 M CB 0.507 32.624 32.600 -0.804 0.000 1.428 36 M HN -0.091 nan 8.290 nan 0.000 0.495 37 R N 0.589 121.042 120.500 -0.079 0.000 2.276 37 R HA 0.079 4.419 4.340 -0.000 0.000 0.203 37 R C -0.024 176.310 176.300 0.056 0.000 1.017 37 R CA 0.722 56.819 56.100 -0.006 0.000 1.010 37 R CB 0.243 30.547 30.300 0.008 0.000 0.900 37 R HN 0.342 nan 8.270 nan 0.000 0.469 38 E N -0.867 119.388 120.200 0.091 0.000 2.317 38 E HA 0.269 4.619 4.350 -0.000 0.000 0.270 38 E C 0.175 176.872 176.600 0.161 0.000 0.885 38 E CA -0.228 56.231 56.400 0.099 0.000 0.760 38 E CB 2.019 31.755 29.700 0.059 0.000 1.227 38 E HN 0.139 nan 8.360 nan 0.000 0.434 39 G N 1.413 110.261 108.800 0.080 0.000 2.212 39 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.266 39 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.266 39 G C -0.324 174.502 174.900 -0.123 0.000 0.978 39 G CA 0.534 45.623 45.100 -0.019 0.000 0.632 39 G HN 0.394 nan 8.290 nan 0.000 0.537 40 Y N 0.704 120.991 120.300 -0.021 0.000 2.487 40 Y HA 0.596 5.146 4.550 -0.000 0.000 0.337 40 Y C -1.884 174.009 175.900 -0.012 0.000 1.076 40 Y CA -2.412 55.678 58.100 -0.017 0.000 1.115 40 Y CB 1.366 39.814 38.460 -0.020 0.000 1.235 40 Y HN -0.062 nan 8.280 nan 0.000 0.468 41 P HA 0.107 nan 4.420 nan 0.000 0.269 41 P C -0.604 176.679 177.300 -0.029 0.000 1.209 41 P CA -0.198 62.970 63.100 0.113 0.000 0.776 41 P CB 0.531 32.272 31.700 0.068 0.000 0.876 42 L N 1.767 122.943 121.223 -0.078 0.000 2.483 42 L HA 0.122 4.462 4.340 -0.000 0.000 0.275 42 L C 0.987 177.811 176.870 -0.078 0.000 1.220 42 L CA 0.566 55.309 54.840 -0.163 0.000 0.833 42 L CB -0.099 41.880 42.059 -0.133 0.000 1.102 42 L HN 0.404 nan 8.230 nan 0.000 0.490 43 E N 1.183 121.331 120.200 -0.088 0.000 2.312 43 E HA 0.335 4.685 4.350 -0.000 0.000 0.267 43 E C -1.006 175.565 176.600 -0.048 0.000 0.894 43 E CA -0.994 55.371 56.400 -0.059 0.000 0.773 43 E CB 1.660 31.320 29.700 -0.067 0.000 1.241 43 E HN 0.495 nan 8.360 nan 0.000 0.432 44 N N 1.139 119.821 118.700 -0.031 0.000 2.381 44 N HA -0.001 4.739 4.740 -0.000 0.000 0.254 44 N C 0.571 176.064 175.510 -0.029 0.000 1.264 44 N CA 0.127 53.167 53.050 -0.017 0.000 0.942 44 N CB 0.500 38.984 38.487 -0.005 0.000 1.190 44 N HN 0.526 nan 8.380 nan 0.000 0.495 45 E N -0.126 120.068 120.200 -0.011 0.000 2.401 45 E HA -0.178 4.172 4.350 -0.000 0.000 0.199 45 E C 0.042 176.602 176.600 -0.068 0.000 1.023 45 E CA 0.861 57.236 56.400 -0.042 0.000 0.859 45 E CB -0.052 29.680 29.700 0.054 0.000 0.780 45 E HN 0.529 nan 8.360 nan 0.000 0.523 46 D N -1.121 119.258 120.400 -0.035 0.000 2.340 46 D HA 0.070 4.710 4.640 -0.000 0.000 0.217 46 D C 1.246 177.520 176.300 -0.044 0.000 1.081 46 D CA 0.520 54.498 54.000 -0.036 0.000 0.842 46 D CB 0.419 41.211 40.800 -0.014 0.000 0.934 46 D HN 0.136 nan 8.370 nan 0.000 0.511 47 G N 0.201 108.970 108.800 -0.051 0.000 2.175 47 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.244 47 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.244 47 G C 0.507 175.386 174.900 -0.035 0.000 0.982 47 G CA 0.416 45.486 45.100 -0.050 0.000 0.641 47 G HN 0.769 nan 8.290 nan 0.000 0.527 48 T N -0.434 114.105 114.554 -0.026 0.000 2.882 48 T HA 0.611 4.961 4.350 -0.000 0.000 0.287 48 T C -2.463 172.228 174.700 -0.015 0.000 1.014 48 T CA -1.553 60.537 62.100 -0.016 0.000 1.049 48 T CB 2.021 70.883 68.868 -0.010 0.000 1.001 48 T HN 0.053 nan 8.240 nan 0.000 0.525 49 P HA 0.317 nan 4.420 nan 0.000 0.264 49 P C -0.426 176.873 177.300 -0.002 0.000 1.193 49 P CA -0.198 62.900 63.100 -0.004 0.000 0.763 49 P CB 0.073 31.776 31.700 0.005 0.000 0.810 50 A N 3.608 126.425 122.820 -0.004 0.000 2.386 50 A HA 0.444 4.764 4.320 -0.000 0.000 0.248 50 A C 1.626 179.217 177.584 0.011 0.000 1.082 50 A CA 0.323 52.360 52.037 0.001 0.000 0.789 50 A CB -0.059 18.937 19.000 -0.006 0.000 1.025 50 A HN 0.566 nan 8.150 nan 0.000 0.490 51 A N 1.591 124.418 122.820 0.012 0.000 1.898 51 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 51 A C 1.194 178.791 177.584 0.021 0.000 1.181 51 A CA 1.724 53.770 52.037 0.015 0.000 0.620 51 A CB -0.461 18.547 19.000 0.012 0.000 0.819 51 A HN 0.833 nan 8.150 nan 0.000 0.442 52 N N 0.313 119.026 118.700 0.023 0.000 2.485 52 N HA 0.213 4.953 4.740 -0.000 0.000 0.243 52 N C 0.234 175.773 175.510 0.048 0.000 0.987 52 N CA -0.224 52.844 53.050 0.031 0.000 0.940 52 N CB 0.833 39.335 38.487 0.026 0.000 1.122 52 N HN 0.160 nan 8.380 nan 0.000 0.509 53 Q N 2.212 122.051 119.800 0.065 0.000 2.319 53 Q HA 0.254 4.594 4.340 -0.000 0.000 0.202 53 Q C 0.621 176.708 176.000 0.144 0.000 0.896 53 Q CA 0.263 56.132 55.803 0.110 0.000 0.942 53 Q CB 0.123 28.925 28.738 0.107 0.000 1.083 53 Q HN 0.863 nan 8.270 nan 0.000 0.510 54 G N 2.225 111.086 108.800 0.101 0.000 2.796 54 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.571 54 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.571 54 G C -2.027 172.898 174.900 0.041 0.000 1.370 54 G CA -0.263 44.898 45.100 0.102 0.000 0.856 54 G HN 0.122 nan 8.290 nan 0.000 0.538 55 P HA 0.249 nan 4.420 nan 0.000 0.249 55 P C 0.093 177.213 177.300 -0.300 0.000 1.229 55 P CA 0.552 63.522 63.100 -0.216 0.000 0.788 55 P CB 0.090 31.567 31.700 -0.371 0.000 1.072 56 F N 3.135 123.080 119.950 -0.008 0.000 2.415 56 F HA 0.413 4.940 4.527 -0.000 0.000 0.348 56 F C -1.675 174.065 175.800 -0.100 0.000 1.119 56 F CA -2.669 55.280 58.000 -0.085 0.000 1.069 56 F CB 0.750 39.617 39.000 -0.223 0.000 1.124 56 F HN -0.158 nan 8.300 nan 0.000 0.472 57 P HA 0.252 nan 4.420 nan 0.000 0.279 57 P C -0.565 176.712 177.300 -0.039 0.000 1.252 57 P CA -0.478 62.641 63.100 0.032 0.000 0.811 57 P CB 1.261 33.000 31.700 0.065 0.000 1.035 58 L N 2.727 123.928 121.223 -0.037 0.000 2.485 58 L HA 0.150 4.490 4.340 -0.000 0.000 0.275 58 L C -1.372 175.459 176.870 -0.066 0.000 1.207 58 L CA -1.431 53.365 54.840 -0.073 0.000 0.855 58 L CB -0.375 41.669 42.059 -0.026 0.000 1.114 58 L HN 0.338 nan 8.230 nan 0.000 0.485 59 P HA 0.105 nan 4.420 nan 0.000 0.274 59 P C -1.017 176.261 177.300 -0.036 0.000 1.246 59 P CA -0.573 62.484 63.100 -0.071 0.000 0.795 59 P CB 0.596 32.230 31.700 -0.110 0.000 1.006 60 K N 1.955 122.346 120.400 -0.016 0.000 2.489 60 K HA 0.114 4.433 4.320 -0.000 0.000 0.278 60 K C -1.677 174.905 176.600 -0.030 0.000 1.000 60 K CA -0.925 55.354 56.287 -0.013 0.000 1.012 60 K CB -0.594 31.904 32.500 -0.003 0.000 0.903 60 K HN 0.449 nan 8.250 nan 0.000 0.485 61 P HA -0.041 nan 4.420 nan 0.000 0.269 61 P C -1.169 176.089 177.300 -0.070 0.000 1.215 61 P CA 0.093 63.170 63.100 -0.039 0.000 0.780 61 P CB 0.584 32.270 31.700 -0.023 0.000 0.898 62 K N -0.060 120.272 120.400 -0.112 0.000 2.395 62 K HA 0.691 5.011 4.320 -0.000 0.000 0.247 62 K C -1.109 175.343 176.600 -0.245 0.000 0.973 62 K CA -0.784 55.381 56.287 -0.204 0.000 0.828 62 K CB 1.482 33.797 32.500 -0.308 0.000 1.272 62 K HN 0.198 nan 8.250 nan 0.000 0.439 63 T N 2.102 116.490 114.554 -0.277 0.000 2.812 63 T HA 0.430 4.780 4.350 -0.000 0.000 0.282 63 T C -1.136 173.399 174.700 -0.275 0.000 0.990 63 T CA -0.526 61.456 62.100 -0.197 0.000 0.960 63 T CB 0.164 68.987 68.868 -0.074 0.000 0.948 63 T HN 0.348 nan 8.240 nan 0.000 0.438 64 F N 3.191 123.139 119.950 -0.003 0.000 2.404 64 F HA 0.445 4.971 4.527 -0.000 0.000 0.345 64 F C 0.470 176.265 175.800 -0.009 0.000 1.110 64 F CA -1.321 56.676 58.000 -0.006 0.000 1.130 64 F CB 0.630 39.628 39.000 -0.005 0.000 1.129 64 F HN 0.270 nan 8.300 nan 0.000 0.500 65 I N 5.214 125.877 120.570 0.156 0.000 2.312 65 I HA 0.196 4.366 4.170 -0.000 0.000 0.291 65 I C -0.023 176.133 176.117 0.066 0.000 1.031 65 I CA -0.712 60.636 61.300 0.079 0.000 1.293 65 I CB 0.262 38.282 38.000 0.033 0.000 1.403 65 I HN 0.421 nan 8.210 nan 0.000 0.484 66 L N 8.379 129.627 121.223 0.042 0.000 2.350 66 L HA 0.442 4.782 4.340 -0.000 0.000 0.275 66 L C -1.849 174.987 176.870 -0.055 0.000 1.099 66 L CA -1.676 53.167 54.840 0.005 0.000 0.808 66 L CB 0.531 42.600 42.059 0.018 0.000 1.149 66 L HN 0.380 nan 8.230 nan 0.000 0.442 67 P HA 0.099 nan 4.420 nan 0.000 0.274 67 P C -0.575 176.542 177.300 -0.305 0.000 1.256 67 P CA -0.108 62.776 63.100 -0.359 0.000 0.795 67 P CB 0.380 31.702 31.700 -0.631 0.000 1.038 68 H N -0.692 118.371 119.070 -0.010 0.000 2.862 68 H HA -0.167 4.389 4.556 -0.000 0.000 0.290 68 H C 1.119 176.442 175.328 -0.008 0.000 1.211 68 H CA 1.134 57.173 56.048 -0.016 0.000 1.140 68 H CB -2.351 27.397 29.762 -0.023 0.000 1.341 68 H HN 0.954 nan 8.280 nan 0.000 0.392 69 G N 0.162 108.987 108.800 0.043 0.000 2.160 69 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.251 69 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.251 69 G C 1.195 176.118 174.900 0.037 0.000 1.008 69 G CA 0.458 45.579 45.100 0.035 0.000 0.724 69 G HN 0.480 nan 8.290 nan 0.000 0.514 70 R N 0.244 120.768 120.500 0.039 0.000 2.313 70 R HA 0.321 4.661 4.340 -0.000 0.000 0.199 70 R C 1.836 178.155 176.300 0.031 0.000 0.958 70 R CA 1.343 57.467 56.100 0.040 0.000 1.047 70 R CB -0.310 30.019 30.300 0.049 0.000 0.955 70 R HN 1.598 nan 8.270 nan 0.000 0.481 71 G N 0.550 109.365 108.800 0.025 0.000 2.475 71 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.223 71 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.223 71 G C -0.272 174.650 174.900 0.036 0.000 1.201 71 G CA -0.135 44.981 45.100 0.027 0.000 0.962 71 G HN 0.374 nan 8.290 nan 0.000 0.586 72 T N -2.480 112.103 114.554 0.047 0.000 2.841 72 T HA 0.744 5.094 4.350 -0.000 0.000 0.296 72 T C -1.204 173.549 174.700 0.089 0.000 1.166 72 T CA 0.021 62.164 62.100 0.071 0.000 1.007 72 T CB 2.180 71.081 68.868 0.055 0.000 1.253 72 T HN 2.006 nan 8.240 nan 0.000 0.511 73 L N 0.829 122.141 121.223 0.149 0.000 2.409 73 L HA 0.753 5.093 4.340 -0.000 0.000 0.272 73 L C -0.939 176.047 176.870 0.193 0.000 0.980 73 L CA -0.024 54.919 54.840 0.171 0.000 0.826 73 L CB 2.244 44.422 42.059 0.199 0.000 1.268 73 L HN 0.981 nan 8.230 nan 0.000 0.407 74 T N 4.856 119.480 114.554 0.116 0.000 2.792 74 T HA 0.761 5.111 4.350 -0.000 0.000 0.280 74 T C -0.951 173.793 174.700 0.073 0.000 0.990 74 T CA -0.414 61.724 62.100 0.064 0.000 0.960 74 T CB 1.376 70.260 68.868 0.027 0.000 0.939 74 T HN 0.613 nan 8.240 nan 0.000 0.439 75 V N 1.605 121.556 119.914 0.062 0.000 2.888 75 V HA 0.744 4.864 4.120 -0.000 0.000 0.309 75 V C -3.078 173.027 176.094 0.020 0.000 1.114 75 V CA -3.150 59.190 62.300 0.066 0.000 0.940 75 V CB 1.802 33.702 31.823 0.129 0.000 1.021 75 V HN 0.494 nan 8.190 nan 0.000 0.426 76 P HA 0.561 nan 4.420 nan 0.000 0.272 76 P C 0.128 177.447 177.300 0.031 0.000 1.230 76 P CA 0.534 63.652 63.100 0.029 0.000 0.788 76 P CB 1.012 32.723 31.700 0.020 0.000 0.949 77 G N 0.471 109.294 108.800 0.038 0.000 2.682 77 G HA2 0.556 4.516 3.960 -0.000 0.000 0.290 77 G HA3 0.556 4.516 3.960 -0.000 0.000 0.290 77 G C -3.108 171.811 174.900 0.031 0.000 1.425 77 G CA -1.293 43.826 45.100 0.032 0.000 0.807 77 G HN 0.227 nan 8.290 nan 0.000 0.482 78 P HA 0.157 nan 4.420 nan 0.000 0.260 78 P C -0.609 176.702 177.300 0.017 0.000 1.172 78 P CA 0.436 63.547 63.100 0.019 0.000 0.760 78 P CB 0.548 32.257 31.700 0.015 0.000 0.773 79 E N 1.630 121.837 120.200 0.011 0.000 2.166 79 E HA 0.461 4.810 4.350 -0.000 0.000 0.275 79 E C -0.321 176.275 176.600 -0.008 0.000 0.941 79 E CA -0.290 56.112 56.400 0.003 0.000 0.784 79 E CB 1.649 31.348 29.700 -0.002 0.000 1.115 79 E HN 0.492 nan 8.360 nan 0.000 0.399 80 S N 1.558 117.251 115.700 -0.012 0.000 2.537 80 S HA 0.283 4.753 4.470 -0.000 0.000 0.270 80 S C 0.574 175.155 174.600 -0.031 0.000 1.142 80 S CA -0.819 57.368 58.200 -0.023 0.000 0.870 80 S CB 1.692 64.883 63.200 -0.015 0.000 1.112 80 S HN 0.264 nan 8.310 nan 0.000 0.466 81 E N 1.077 121.245 120.200 -0.054 0.000 2.160 81 E HA -0.119 4.231 4.350 -0.000 0.000 0.195 81 E C -0.284 176.278 176.600 -0.064 0.000 0.991 81 E CA 1.215 57.568 56.400 -0.079 0.000 0.810 81 E CB -0.462 29.168 29.700 -0.117 0.000 0.742 81 E HN 0.808 nan 8.360 nan 0.000 0.466 82 D N 0.082 120.460 120.400 -0.037 0.000 2.837 82 D HA -0.198 4.442 4.640 -0.000 0.000 0.230 82 D C -0.176 176.122 176.300 -0.003 0.000 1.152 82 D CA 1.345 55.342 54.000 -0.006 0.000 0.736 82 D CB -1.201 39.612 40.800 0.023 0.000 1.084 82 D HN 0.436 nan 8.370 nan 0.000 0.429 83 R N -2.012 118.453 120.500 -0.057 0.000 2.664 83 R HA 0.612 4.952 4.340 -0.000 0.000 0.266 83 R C -3.142 173.097 176.300 -0.103 0.000 1.046 83 R CA -1.463 54.593 56.100 -0.073 0.000 0.885 83 R CB 0.698 30.850 30.300 -0.247 0.000 1.254 83 R HN -0.233 nan 8.270 nan 0.000 0.465 84 P HA 0.231 nan 4.420 nan 0.000 0.276 84 P C -0.584 176.647 177.300 -0.116 0.000 1.230 84 P CA -0.347 62.713 63.100 -0.065 0.000 0.776 84 P CB 0.613 32.302 31.700 -0.018 0.000 0.888 85 I N 2.224 122.729 120.570 -0.109 0.000 2.359 85 I HA 0.224 4.394 4.170 -0.000 0.000 0.284 85 I C 0.670 176.740 176.117 -0.079 0.000 1.018 85 I CA -1.264 59.960 61.300 -0.125 0.000 1.173 85 I CB 0.743 38.659 38.000 -0.140 0.000 1.326 85 I HN 0.379 nan 8.210 nan 0.000 0.462 86 A N 8.536 131.317 122.820 -0.064 0.000 3.091 86 A HA 0.585 4.905 4.320 -0.000 0.000 0.264 86 A C -0.027 177.541 177.584 -0.026 0.000 1.673 86 A CA -0.013 52.002 52.037 -0.036 0.000 1.362 86 A CB -0.401 18.585 19.000 -0.024 0.000 1.137 86 A HN 0.661 nan 8.150 nan 0.000 0.617 87 L N 0.310 121.521 121.223 -0.021 0.000 2.371 87 L HA 0.843 5.183 4.340 -0.000 0.000 0.262 87 L C 0.003 176.893 176.870 0.033 0.000 1.006 87 L CA -0.731 54.118 54.840 0.016 0.000 0.818 87 L CB 2.337 44.407 42.059 0.019 0.000 1.354 87 L HN 0.428 nan 8.230 nan 0.000 0.415 88 A N 1.586 124.451 122.820 0.076 0.000 2.475 88 A HA 0.662 4.982 4.320 -0.000 0.000 0.301 88 A C -0.717 176.958 177.584 0.152 0.000 1.059 88 A CA -0.716 51.374 52.037 0.089 0.000 0.710 88 A CB 1.612 20.637 19.000 0.042 0.000 1.288 88 A HN 0.732 nan 8.150 nan 0.000 0.408 89 R N 0.383 120.992 120.500 0.182 0.000 2.619 89 R HA 0.100 4.440 4.340 -0.000 0.000 0.268 89 R C 0.951 177.251 176.300 -0.000 0.000 0.990 89 R CA 1.209 57.384 56.100 0.125 0.000 1.092 89 R CB 0.289 30.649 30.300 0.100 0.000 0.935 89 R HN 0.885 nan 8.270 nan 0.000 0.415 90 T N -1.853 112.652 114.554 -0.082 0.000 3.044 90 T HA 0.386 4.736 4.350 -0.000 0.000 0.260 90 T C 0.301 174.901 174.700 -0.168 0.000 1.019 90 T CA 0.014 62.057 62.100 -0.095 0.000 0.921 90 T CB 0.692 69.510 68.868 -0.082 0.000 1.053 90 T HN 0.574 nan 8.240 nan 0.000 0.533 91 A N 0.921 123.626 122.820 -0.192 0.000 2.532 91 A HA 0.739 5.059 4.320 -0.000 0.000 0.290 91 A C 0.822 178.311 177.584 -0.158 0.000 1.143 91 A CA -0.225 51.623 52.037 -0.315 0.000 0.728 91 A CB 1.226 19.787 19.000 -0.732 0.000 1.317 91 A HN 0.624 nan 8.150 nan 0.000 0.414 92 V N -1.307 118.516 119.914 -0.152 0.000 3.608 92 V HA 0.295 4.415 4.120 -0.000 0.000 0.269 92 V C 0.539 176.628 176.094 -0.008 0.000 1.245 92 V CA 1.183 63.447 62.300 -0.061 0.000 1.138 92 V CB -1.195 30.594 31.823 -0.057 0.000 0.841 92 V HN 1.122 nan 8.190 nan 0.000 0.451 93 S N -0.954 114.758 115.700 0.020 0.000 2.671 93 S HA 0.574 5.044 4.470 -0.000 0.000 0.299 93 S C -0.482 174.238 174.600 0.201 0.000 1.116 93 S CA -0.817 57.447 58.200 0.108 0.000 0.912 93 S CB 1.724 65.001 63.200 0.128 0.000 1.130 93 S HN 0.378 nan 8.310 nan 0.000 0.501 94 E N -0.190 120.105 120.200 0.157 0.000 2.404 94 E HA 0.408 4.758 4.350 -0.000 0.000 0.261 94 E C 0.928 177.602 176.600 0.122 0.000 1.074 94 E CA 0.880 57.363 56.400 0.138 0.000 0.917 94 E CB 0.641 30.388 29.700 0.078 0.000 0.965 94 E HN 1.213 nan 8.360 nan 0.000 0.433 95 G N 1.806 110.640 108.800 0.056 0.000 2.163 95 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.213 95 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.213 95 G C -0.246 174.452 174.900 -0.337 0.000 0.991 95 G CA -0.429 44.590 45.100 -0.135 0.000 0.653 95 G HN 0.348 nan 8.290 nan 0.000 0.518 96 F N 0.889 120.778 119.950 -0.102 0.000 2.497 96 F HA 0.678 5.205 4.527 -0.000 0.000 0.331 96 F C -1.599 174.018 175.800 -0.305 0.000 1.060 96 F CA -2.378 55.526 58.000 -0.159 0.000 0.989 96 F CB 1.013 39.924 39.000 -0.149 0.000 1.245 96 F HN -0.164 nan 8.300 nan 0.000 0.486 97 P HA 0.169 nan 4.420 nan 0.000 0.272 97 P C -1.564 175.518 177.300 -0.364 0.000 1.240 97 P CA -0.142 62.881 63.100 -0.129 0.000 0.791 97 P CB 0.324 32.023 31.700 -0.000 0.000 0.978 98 H N -0.629 118.474 119.070 0.054 0.000 2.587 98 H HA 0.580 5.136 4.556 -0.000 0.000 0.325 98 H C -0.185 175.161 175.328 0.030 0.000 1.012 98 H CA -0.676 55.393 56.048 0.035 0.000 1.213 98 H CB 0.923 30.696 29.762 0.018 0.000 1.431 98 H HN 0.387 nan 8.280 nan 0.000 0.492 99 A N 4.960 127.832 122.820 0.087 0.000 2.409 99 A HA 0.347 4.667 4.320 -0.000 0.000 0.262 99 A C -2.325 175.289 177.584 0.050 0.000 1.113 99 A CA -1.503 50.569 52.037 0.058 0.000 0.790 99 A CB -0.076 18.942 19.000 0.029 0.000 1.046 99 A HN 0.465 nan 8.150 nan 0.000 0.496 100 P HA 0.031 nan 4.420 nan 0.000 0.264 100 P C 0.989 178.281 177.300 -0.013 0.000 1.183 100 P CA 0.593 63.688 63.100 -0.009 0.000 0.763 100 P CB 0.616 32.277 31.700 -0.066 0.000 0.807 101 T N -0.425 114.120 114.554 -0.015 0.000 3.065 101 T HA 0.285 4.635 4.350 -0.000 0.000 0.252 101 T C 0.970 175.658 174.700 -0.020 0.000 1.099 101 T CA 0.589 62.682 62.100 -0.012 0.000 1.063 101 T CB -0.091 68.773 68.868 -0.007 0.000 0.948 101 T HN 0.446 nan 8.240 nan 0.000 0.506 102 G N 0.447 109.227 108.800 -0.034 0.000 3.253 102 G HA2 0.442 4.402 3.960 -0.000 0.000 0.175 102 G HA3 0.442 4.402 3.960 -0.000 0.000 0.175 102 G C -1.651 173.208 174.900 -0.068 0.000 1.098 102 G CA -0.397 44.681 45.100 -0.036 0.000 0.790 102 G HN 0.197 nan 8.290 nan 0.000 0.648 103 D N 1.177 121.536 120.400 -0.068 0.000 2.347 103 D HA 0.324 4.963 4.640 -0.000 0.000 0.235 103 D C -1.221 174.983 176.300 -0.160 0.000 1.149 103 D CA -2.044 51.889 54.000 -0.110 0.000 0.850 103 D CB 2.001 42.767 40.800 -0.057 0.000 1.061 103 D HN -0.050 nan 8.370 nan 0.000 0.487 104 P HA -0.132 nan 4.420 nan 0.000 0.220 104 P C 1.701 178.842 177.300 -0.265 0.000 1.148 104 P CA 0.724 63.597 63.100 -0.378 0.000 0.803 104 P CB 0.299 31.507 31.700 -0.820 0.000 0.782 105 M N 0.213 119.641 119.600 -0.286 0.000 2.077 105 M HA -0.109 4.371 4.480 -0.000 0.000 0.261 105 M C 2.061 178.439 176.300 0.130 0.000 1.070 105 M CA 1.825 57.059 55.300 -0.111 0.000 1.125 105 M CB -1.297 31.171 32.600 -0.220 0.000 1.339 105 M HN 0.009 nan 8.290 nan 0.000 0.409 106 K N 0.057 120.522 120.400 0.107 0.000 2.097 106 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 106 K C 1.377 178.064 176.600 0.147 0.000 1.050 106 K CA 1.143 57.517 56.287 0.146 0.000 0.938 106 K CB -0.109 32.440 32.500 0.081 0.000 0.718 106 K HN 0.275 nan 8.250 nan 0.000 0.442 107 D N -0.499 119.955 120.400 0.091 0.000 2.347 107 D HA 0.019 4.659 4.640 -0.000 0.000 0.213 107 D C 0.662 177.046 176.300 0.141 0.000 0.985 107 D CA 0.712 54.769 54.000 0.095 0.000 0.879 107 D CB 0.355 41.163 40.800 0.013 0.000 0.919 107 D HN 0.345 nan 8.370 nan 0.000 0.526 108 G N 1.050 109.962 108.800 0.188 0.000 2.298 108 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.287 108 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.287 108 G C 0.327 175.213 174.900 -0.025 0.000 1.075 108 G CA 0.547 45.782 45.100 0.224 0.000 0.960 108 G HN 0.434 nan 8.290 nan 0.000 0.502 109 V N -3.028 116.889 119.914 0.004 0.000 3.155 109 V HA 1.022 5.142 4.120 -0.000 0.000 0.313 109 V C 1.529 177.674 176.094 0.086 0.000 1.162 109 V CA 0.255 62.546 62.300 -0.015 0.000 1.048 109 V CB 1.372 33.175 31.823 -0.034 0.000 1.092 109 V HN 2.320 nan 8.190 nan 0.000 0.447 110 G N 1.512 110.360 108.800 0.081 0.000 2.582 110 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.288 110 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.288 110 G C -1.023 173.937 174.900 0.100 0.000 1.247 110 G CA 0.446 45.623 45.100 0.128 0.000 0.972 110 G HN 0.995 nan 8.290 nan 0.000 0.557 111 P HA 0.183 nan 4.420 nan 0.000 0.237 111 P C 1.244 178.589 177.300 0.076 0.000 1.178 111 P CA 1.815 64.928 63.100 0.023 0.000 0.766 111 P CB -0.132 31.513 31.700 -0.092 0.000 0.876 112 A N -0.372 122.553 122.820 0.174 0.000 2.259 112 A HA 0.166 4.486 4.320 -0.000 0.000 0.208 112 A C 1.065 178.757 177.584 0.180 0.000 1.201 112 A CA 0.007 52.142 52.037 0.165 0.000 0.824 112 A CB -0.785 18.315 19.000 0.167 0.000 0.838 112 A HN 0.110 nan 8.150 nan 0.000 0.485 113 S N 1.314 117.081 115.700 0.111 0.000 2.568 113 S HA 0.317 4.787 4.470 -0.000 0.000 0.282 113 S C -0.080 174.616 174.600 0.160 0.000 1.338 113 S CA 0.009 58.233 58.200 0.040 0.000 1.045 113 S CB 0.145 63.321 63.200 -0.039 0.000 0.873 113 S HN 0.657 nan 8.310 nan 0.000 0.516 114 W N 0.131 121.447 121.300 0.027 0.000 2.975 114 W HA 0.741 5.401 4.660 -0.000 0.000 0.342 114 W C -1.793 174.732 176.519 0.010 0.000 1.168 114 W CA -1.118 56.240 57.345 0.021 0.000 1.141 114 W CB 0.235 29.709 29.460 0.023 0.000 1.445 114 W HN 0.250 nan 8.180 nan 0.000 0.560 115 V N 1.988 122.094 119.914 0.321 0.000 2.581 115 V HA 0.485 4.605 4.120 -0.000 0.000 0.303 115 V C 0.605 176.920 176.094 0.369 0.000 1.041 115 V CA -0.832 61.567 62.300 0.166 0.000 0.907 115 V CB 1.323 33.205 31.823 0.098 0.000 0.994 115 V HN 0.718 nan 8.190 nan 0.000 0.442 116 A N 5.220 128.190 122.820 0.250 0.000 3.052 116 A HA 0.253 4.573 4.320 -0.000 0.000 0.266 116 A C 0.779 178.467 177.584 0.173 0.000 1.855 116 A CA -0.072 52.152 52.037 0.312 0.000 1.473 116 A CB -0.778 18.349 19.000 0.210 0.000 1.038 116 A HN 0.804 nan 8.150 nan 0.000 0.619 117 R N 0.044 120.641 120.500 0.161 0.000 2.649 117 R HA 0.272 4.612 4.340 -0.000 0.000 0.270 117 R C 0.528 176.869 176.300 0.068 0.000 1.105 117 R CA -0.692 55.462 56.100 0.091 0.000 1.193 117 R CB 0.528 30.875 30.300 0.078 0.000 1.120 117 R HN 0.643 nan 8.270 nan 0.000 0.561 118 R N 0.844 121.371 120.500 0.046 0.000 2.585 118 R HA -0.114 4.226 4.340 -0.000 0.000 0.275 118 R C -0.152 176.161 176.300 0.021 0.000 1.018 118 R CA 0.385 56.505 56.100 0.034 0.000 1.072 118 R CB 0.249 30.566 30.300 0.029 0.000 0.953 118 R HN 0.453 nan 8.270 nan 0.000 0.419 119 D N 4.629 125.036 120.400 0.012 0.000 3.085 119 D HA 0.180 4.820 4.640 -0.000 0.000 0.243 119 D C -0.963 175.335 176.300 -0.004 0.000 1.232 119 D CA 0.138 54.133 54.000 -0.008 0.000 0.913 119 D CB -0.253 40.537 40.800 -0.016 0.000 1.108 119 D HN 0.302 nan 8.370 nan 0.000 0.468 120 L N 0.752 121.978 121.223 0.005 0.000 2.393 120 L HA 0.524 4.863 4.340 -0.000 0.000 0.260 120 L C -2.321 174.559 176.870 0.016 0.000 1.002 120 L CA -2.313 52.532 54.840 0.010 0.000 0.818 120 L CB 2.598 44.667 42.059 0.017 0.000 1.369 120 L HN -0.108 nan 8.230 nan 0.000 0.412 121 P HA 0.073 nan 4.420 nan 0.000 0.271 121 P C -0.831 176.492 177.300 0.038 0.000 1.218 121 P CA -0.308 62.812 63.100 0.034 0.000 0.780 121 P CB 0.597 32.321 31.700 0.039 0.000 0.901 122 E N 1.801 122.031 120.200 0.050 0.000 2.415 122 E HA 0.160 4.510 4.350 -0.000 0.000 0.262 122 E C -0.772 175.856 176.600 0.048 0.000 1.038 122 E CA -0.153 56.279 56.400 0.053 0.000 0.921 122 E CB 0.177 29.913 29.700 0.060 0.000 0.950 122 E HN 0.338 nan 8.360 nan 0.000 0.438 123 L N 3.257 124.510 121.223 0.050 0.000 2.342 123 L HA 0.334 4.674 4.340 -0.000 0.000 0.271 123 L C -0.092 176.812 176.870 0.058 0.000 1.008 123 L CA -1.223 53.626 54.840 0.015 0.000 0.818 123 L CB 1.631 43.646 42.059 -0.072 0.000 1.296 123 L HN 0.708 nan 8.230 nan 0.000 0.427 124 D N 0.574 121.007 120.400 0.055 0.000 2.447 124 D HA 0.118 4.758 4.640 -0.000 0.000 0.265 124 D C 1.220 177.610 176.300 0.149 0.000 1.250 124 D CA -0.231 53.837 54.000 0.112 0.000 1.046 124 D CB 0.659 41.545 40.800 0.144 0.000 1.095 124 D HN 0.556 nan 8.370 nan 0.000 0.555 125 G N -1.965 106.929 108.800 0.156 0.000 2.559 125 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.216 125 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.216 125 G C 0.817 175.723 174.900 0.010 0.000 1.126 125 G CA 0.588 45.746 45.100 0.097 0.000 0.778 125 G HN 0.595 nan 8.290 nan 0.000 0.543 126 H N -1.076 118.061 119.070 0.111 0.000 2.551 126 H HA 0.357 4.913 4.556 -0.000 0.000 0.271 126 H C 1.928 177.115 175.328 -0.235 0.000 0.984 126 H CA 0.307 56.389 56.048 0.057 0.000 1.164 126 H CB 0.624 30.504 29.762 0.196 0.000 1.437 126 H HN 0.315 nan 8.280 nan 0.000 0.550 127 G N 0.438 108.999 108.800 -0.399 0.000 2.143 127 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.249 127 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.249 127 G C -0.108 174.456 174.900 -0.560 0.000 0.981 127 G CA -0.116 44.442 45.100 -0.905 0.000 0.665 127 G HN 0.454 nan 8.290 nan 0.000 0.528 128 H N 0.170 119.162 119.070 -0.129 0.000 2.508 128 H HA 0.338 4.894 4.556 -0.000 0.000 0.344 128 H C 0.459 175.747 175.328 -0.067 0.000 1.192 128 H CA -0.741 55.261 56.048 -0.076 0.000 1.290 128 H CB 0.627 30.366 29.762 -0.038 0.000 1.571 128 H HN 0.098 nan 8.280 nan 0.000 0.555 129 N N 1.658 120.403 118.700 0.075 0.000 2.411 129 N HA -0.080 4.660 4.740 -0.000 0.000 0.261 129 N C 1.314 176.845 175.510 0.035 0.000 1.248 129 N CA 0.260 53.331 53.050 0.035 0.000 0.885 129 N CB 0.900 39.399 38.487 0.020 0.000 1.062 129 N HN 0.587 nan 8.380 nan 0.000 0.471 130 K N 2.503 122.929 120.400 0.043 0.000 2.063 130 K HA -0.003 4.317 4.320 -0.000 0.000 0.208 130 K C 0.051 176.663 176.600 0.021 0.000 1.048 130 K CA 1.024 57.336 56.287 0.041 0.000 0.928 130 K CB 0.179 32.715 32.500 0.059 0.000 0.713 130 K HN 0.536 nan 8.250 nan 0.000 0.442 131 I N 1.546 122.151 120.570 0.058 0.000 2.433 131 I HA 0.267 4.437 4.170 -0.000 0.000 0.292 131 I C -0.811 175.329 176.117 0.039 0.000 1.001 131 I CA -0.806 60.554 61.300 0.101 0.000 1.119 131 I CB 1.985 40.143 38.000 0.264 0.000 1.289 131 I HN -0.029 nan 8.210 nan 0.000 0.438 132 K N 6.462 126.789 120.400 -0.121 0.000 2.502 132 K HA 0.478 4.798 4.320 -0.000 0.000 0.257 132 K C -2.776 173.393 176.600 -0.718 0.000 0.938 132 K CA -1.778 54.261 56.287 -0.413 0.000 0.819 132 K CB 2.698 34.992 32.500 -0.343 0.000 1.333 132 K HN 0.221 nan 8.250 nan 0.000 0.434 133 P HA -0.010 nan 4.420 nan 0.000 0.268 133 P C 0.326 177.307 177.300 -0.531 0.000 1.205 133 P CA 0.063 62.405 63.100 -1.264 0.000 0.771 133 P CB 0.693 31.673 31.700 -1.201 0.000 0.858 134 M N 3.539 122.960 119.600 -0.298 0.000 2.213 134 M HA -0.199 4.281 4.480 -0.000 0.000 0.263 134 M C 2.000 178.241 176.300 -0.098 0.000 1.062 134 M CA 1.899 57.114 55.300 -0.142 0.000 1.105 134 M CB -0.368 32.221 32.600 -0.019 0.000 1.385 134 M HN 0.300 nan 8.290 nan 0.000 0.417 135 K N -0.296 120.037 120.400 -0.112 0.000 2.286 135 K HA -0.137 4.182 4.320 -0.000 0.000 0.203 135 K C 1.173 177.719 176.600 -0.091 0.000 1.045 135 K CA 1.613 57.855 56.287 -0.075 0.000 0.935 135 K CB -0.377 32.084 32.500 -0.065 0.000 0.737 135 K HN 0.400 nan 8.250 nan 0.000 0.460 136 A N 0.538 123.265 122.820 -0.156 0.000 2.390 136 A HA 0.461 4.781 4.320 -0.000 0.000 0.232 136 A C 0.653 178.157 177.584 -0.133 0.000 1.233 136 A CA 0.014 51.963 52.037 -0.146 0.000 0.907 136 A CB 0.389 19.269 19.000 -0.201 0.000 0.967 136 A HN 0.354 nan 8.150 nan 0.000 0.512 137 A N 0.910 123.657 122.820 -0.122 0.000 2.294 137 A HA 0.654 4.974 4.320 -0.000 0.000 0.316 137 A C 0.572 178.231 177.584 0.124 0.000 1.359 137 A CA 0.130 52.116 52.037 -0.086 0.000 0.956 137 A CB -0.338 18.481 19.000 -0.303 0.000 1.155 137 A HN 1.111 nan 8.150 nan 0.000 0.544 138 A N 2.181 125.064 122.820 0.106 0.000 2.515 138 A HA 0.478 4.798 4.320 -0.000 0.000 0.263 138 A C 1.559 179.248 177.584 0.174 0.000 1.096 138 A CA 0.800 52.898 52.037 0.102 0.000 0.769 138 A CB -0.708 18.312 19.000 0.034 0.000 1.040 138 A HN 2.596 nan 8.150 nan 0.000 0.505 139 G N 1.568 110.443 108.800 0.124 0.000 2.194 139 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.236 139 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.236 139 G C -0.019 174.918 174.900 0.062 0.000 0.987 139 G CA 0.114 45.246 45.100 0.054 0.000 0.635 139 G HN 0.633 nan 8.290 nan 0.000 0.520 140 F N 3.335 123.323 119.950 0.062 0.000 2.396 140 F HA 0.690 5.217 4.527 -0.000 0.000 0.343 140 F C 1.075 176.915 175.800 0.066 0.000 1.104 140 F CA 0.276 58.278 58.000 0.003 0.000 1.161 140 F CB 0.931 39.900 39.000 -0.050 0.000 1.146 140 F HN 0.413 nan 8.300 nan 0.000 0.522 141 H N 0.022 119.162 119.070 0.115 0.000 3.042 141 H HA 0.396 4.952 4.556 -0.000 0.000 0.346 141 H C -1.458 173.912 175.328 0.070 0.000 1.294 141 H CA -1.170 54.922 56.048 0.072 0.000 1.141 141 H CB 0.374 30.148 29.762 0.020 0.000 1.872 141 H HN 0.269 nan 8.280 nan 0.000 0.541 142 V N 2.415 122.393 119.914 0.106 0.000 2.540 142 V HA -0.022 4.098 4.120 -0.000 0.000 0.297 142 V C 1.354 177.512 176.094 0.107 0.000 1.024 142 V CA 1.126 63.465 62.300 0.065 0.000 1.105 142 V CB 0.893 32.767 31.823 0.084 0.000 0.938 142 V HN 0.915 nan 8.190 nan 0.000 0.482 143 S N 2.563 118.276 115.700 0.023 0.000 2.526 143 S HA 0.662 5.132 4.470 -0.000 0.000 0.220 143 S C 0.348 174.979 174.600 0.051 0.000 1.017 143 S CA 0.280 58.514 58.200 0.057 0.000 0.930 143 S CB 0.621 63.800 63.200 -0.034 0.000 0.856 143 S HN 1.389 nan 8.310 nan 0.000 0.497 144 A N -0.244 122.599 122.820 0.039 0.000 2.590 144 A HA 0.705 5.025 4.320 -0.000 0.000 0.296 144 A C 0.164 177.767 177.584 0.032 0.000 1.050 144 A CA -0.144 51.913 52.037 0.033 0.000 0.697 144 A CB 0.296 19.310 19.000 0.023 0.000 1.277 144 A HN 1.797 nan 8.150 nan 0.000 0.411 145 G N 0.281 109.098 108.800 0.030 0.000 2.756 145 G HA2 0.362 4.322 3.960 -0.000 0.000 0.678 145 G HA3 0.362 4.322 3.960 -0.000 0.000 0.678 145 G C -0.363 174.557 174.900 0.033 0.000 1.349 145 G CA 0.041 45.159 45.100 0.029 0.000 0.847 145 G HN 1.987 nan 8.290 nan 0.000 0.548 146 K N 0.448 120.867 120.400 0.033 0.000 2.416 146 K HA 0.301 4.621 4.320 -0.000 0.000 0.283 146 K C 0.596 177.221 176.600 0.042 0.000 1.037 146 K CA -0.192 56.116 56.287 0.035 0.000 0.995 146 K CB 0.469 32.989 32.500 0.033 0.000 0.938 146 K HN 0.659 nan 8.250 nan 0.000 0.475 147 N N 6.126 124.852 118.700 0.044 0.000 2.420 147 N HA 0.081 4.820 4.740 -0.000 0.000 0.262 147 N C -1.866 173.674 175.510 0.051 0.000 1.144 147 N CA -1.883 51.198 53.050 0.051 0.000 0.952 147 N CB 0.966 39.484 38.487 0.053 0.000 1.081 147 N HN 0.489 nan 8.380 nan 0.000 0.480 148 P HA 0.037 nan 4.420 nan 0.000 0.236 148 P C 0.372 177.708 177.300 0.060 0.000 1.177 148 P CA 0.383 63.519 63.100 0.059 0.000 0.773 148 P CB 0.352 32.093 31.700 0.068 0.000 0.878 149 I N 0.517 121.124 120.570 0.062 0.000 2.587 149 I HA 0.158 4.328 4.170 -0.000 0.000 0.284 149 I C 1.614 177.759 176.117 0.047 0.000 1.134 149 I CA 1.140 62.476 61.300 0.060 0.000 1.410 149 I CB -0.311 37.727 38.000 0.063 0.000 1.392 149 I HN 0.153 nan 8.210 nan 0.000 0.545 150 G N 5.204 114.029 108.800 0.042 0.000 2.213 150 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.226 150 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.226 150 G C 0.205 175.120 174.900 0.026 0.000 0.992 150 G CA -0.623 44.496 45.100 0.031 0.000 0.632 150 G HN 0.451 nan 8.290 nan 0.000 0.511 151 L N 3.104 124.345 121.223 0.031 0.000 2.439 151 L HA 0.343 4.683 4.340 -0.000 0.000 0.269 151 L C -1.189 175.691 176.870 0.017 0.000 1.179 151 L CA -1.670 53.186 54.840 0.027 0.000 0.828 151 L CB 0.548 42.629 42.059 0.036 0.000 1.106 151 L HN 0.056 nan 8.230 nan 0.000 0.467 152 P HA 0.093 nan 4.420 nan 0.000 0.274 152 P C -0.971 176.322 177.300 -0.012 0.000 1.237 152 P CA -0.236 62.857 63.100 -0.011 0.000 0.793 152 P CB 1.225 32.918 31.700 -0.012 0.000 0.977 153 V N 3.239 123.118 119.914 -0.059 0.000 2.409 153 V HA 0.409 4.529 4.120 -0.000 0.000 0.291 153 V C 0.588 176.590 176.094 -0.153 0.000 1.020 153 V CA -0.583 61.670 62.300 -0.079 0.000 0.848 153 V CB 1.273 33.035 31.823 -0.101 0.000 0.990 153 V HN 0.519 nan 8.190 nan 0.000 0.430 154 R N 2.585 123.043 120.500 -0.071 0.000 2.514 154 R HA 0.693 5.033 4.340 -0.000 0.000 0.301 154 R C 0.316 176.545 176.300 -0.118 0.000 0.962 154 R CA -0.252 55.816 56.100 -0.054 0.000 0.882 154 R CB 1.777 32.149 30.300 0.121 0.000 1.143 154 R HN 0.887 nan 8.270 nan 0.000 0.452 155 G N 0.656 109.409 108.800 -0.079 0.000 2.535 155 G HA2 0.143 4.103 3.960 -0.000 0.000 0.303 155 G HA3 0.143 4.103 3.960 -0.000 0.000 0.303 155 G C 0.901 175.790 174.900 -0.019 0.000 1.237 155 G CA -0.449 44.668 45.100 0.029 0.000 0.986 155 G HN 0.943 nan 8.290 nan 0.000 0.494 156 C N -0.885 118.429 119.300 0.024 0.000 2.472 156 C HA 0.077 4.536 4.460 -0.000 0.000 0.278 156 C C 1.632 176.690 174.990 0.112 0.000 1.447 156 C CA 0.622 59.694 59.018 0.090 0.000 1.773 156 C CB -0.961 26.824 27.740 0.075 0.000 1.793 156 C HN 0.637 nan 8.230 nan 0.000 0.544 157 D N 0.966 121.421 120.400 0.091 0.000 2.349 157 D HA -0.012 4.627 4.640 -0.000 0.000 0.224 157 D C 1.201 177.547 176.300 0.077 0.000 1.029 157 D CA 0.076 54.121 54.000 0.076 0.000 0.879 157 D CB -0.730 40.108 40.800 0.063 0.000 0.906 157 D HN 0.673 nan 8.370 nan 0.000 0.528 158 L N -1.111 120.177 121.223 0.109 0.000 4.232 158 L HA -0.195 4.145 4.340 -0.000 0.000 0.415 158 L C -0.425 176.478 176.870 0.056 0.000 1.168 158 L CA 0.748 55.653 54.840 0.107 0.000 0.966 158 L CB -1.550 40.559 42.059 0.083 0.000 2.052 158 L HN 0.130 nan 8.230 nan 0.000 0.887 159 E N 0.656 120.875 120.200 0.031 0.000 2.212 159 E HA 0.524 4.874 4.350 -0.000 0.000 0.270 159 E C 0.200 176.770 176.600 -0.050 0.000 0.956 159 E CA -0.913 55.485 56.400 -0.004 0.000 0.825 159 E CB 2.049 31.747 29.700 -0.005 0.000 1.167 159 E HN -0.030 nan 8.360 nan 0.000 0.400 160 I N 1.737 122.267 120.570 -0.066 0.000 2.416 160 I HA 0.072 4.242 4.170 -0.000 0.000 0.288 160 I C 1.089 177.092 176.117 -0.190 0.000 1.051 160 I CA 0.090 61.321 61.300 -0.115 0.000 1.375 160 I CB 0.528 38.484 38.000 -0.073 0.000 1.407 160 I HN 0.586 nan 8.210 nan 0.000 0.516 161 A N 4.642 127.245 122.820 -0.360 0.000 2.197 161 A HA 0.630 4.950 4.320 -0.000 0.000 0.210 161 A C 0.971 178.328 177.584 -0.378 0.000 1.180 161 A CA 0.729 52.457 52.037 -0.515 0.000 0.846 161 A CB 0.220 18.425 19.000 -1.324 0.000 0.884 161 A HN 0.881 nan 8.150 nan 0.000 0.487 162 G N -0.384 108.249 108.800 -0.278 0.000 2.360 162 G HA2 0.428 4.388 3.960 -0.000 0.000 0.276 162 G HA3 0.428 4.388 3.960 -0.000 0.000 0.276 162 G C -1.643 173.201 174.900 -0.093 0.000 1.256 162 G CA -0.212 44.800 45.100 -0.147 0.000 0.890 162 G HN 0.644 nan 8.290 nan 0.000 0.486 163 K N -0.749 119.626 120.400 -0.041 0.000 2.498 163 K HA 0.721 5.041 4.320 -0.000 0.000 0.254 163 K C -0.998 175.615 176.600 0.021 0.000 0.933 163 K CA -0.937 55.344 56.287 -0.010 0.000 0.806 163 K CB 2.726 35.224 32.500 -0.003 0.000 1.301 163 K HN 0.429 nan 8.250 nan 0.000 0.432 164 V N 2.646 122.583 119.914 0.037 0.000 2.572 164 V HA 0.021 4.140 4.120 -0.000 0.000 0.291 164 V C 1.065 177.198 176.094 0.065 0.000 1.039 164 V CA -0.147 62.192 62.300 0.064 0.000 1.055 164 V CB 0.957 32.823 31.823 0.073 0.000 0.969 164 V HN 0.796 nan 8.190 nan 0.000 0.482 165 V N -0.380 119.585 119.914 0.084 0.000 3.604 165 V HA 0.527 4.647 4.120 -0.000 0.000 0.277 165 V C 0.188 176.343 176.094 0.102 0.000 1.399 165 V CA 0.429 62.778 62.300 0.081 0.000 1.034 165 V CB 0.720 32.587 31.823 0.072 0.000 0.824 165 V HN 0.789 nan 8.190 nan 0.000 0.439 166 D N -0.998 119.489 120.400 0.145 0.000 2.725 166 D HA 0.514 5.154 4.640 -0.000 0.000 0.292 166 D C -1.646 174.789 176.300 0.224 0.000 1.288 166 D CA -0.392 53.703 54.000 0.158 0.000 0.784 166 D CB 2.128 43.014 40.800 0.144 0.000 1.308 166 D HN 0.150 nan 8.370 nan 0.000 0.429 167 I N 1.059 121.750 120.570 0.203 0.000 2.433 167 I HA 0.383 4.553 4.170 -0.000 0.000 0.292 167 I C -0.707 175.592 176.117 0.304 0.000 1.001 167 I CA -0.769 60.681 61.300 0.250 0.000 1.119 167 I CB 1.519 39.607 38.000 0.147 0.000 1.289 167 I HN 0.186 nan 8.210 nan 0.000 0.438 168 W N 6.519 127.877 121.300 0.095 0.000 2.338 168 W HA 0.534 5.194 4.660 -0.000 0.000 0.307 168 W C -0.205 176.352 176.519 0.063 0.000 1.167 168 W CA -0.727 56.670 57.345 0.087 0.000 1.208 168 W CB 1.271 30.826 29.460 0.159 0.000 1.228 168 W HN 0.153 nan 8.180 nan 0.000 0.499 169 V N 0.554 120.523 119.914 0.092 0.000 2.715 169 V HA 0.473 4.593 4.120 -0.000 0.000 0.310 169 V C -0.405 175.642 176.094 -0.078 0.000 1.054 169 V CA -1.059 61.225 62.300 -0.026 0.000 0.928 169 V CB 2.060 33.772 31.823 -0.185 0.000 1.007 169 V HN 0.474 nan 8.190 nan 0.000 0.437 170 D N 3.215 123.587 120.400 -0.047 0.000 2.336 170 D HA 0.221 4.861 4.640 -0.000 0.000 0.249 170 D C 1.036 177.256 176.300 -0.134 0.000 1.213 170 D CA -0.288 53.686 54.000 -0.044 0.000 0.870 170 D CB 1.280 42.087 40.800 0.013 0.000 1.076 170 D HN 0.468 nan 8.370 nan 0.000 0.483 171 I N 6.488 126.933 120.570 -0.209 0.000 2.133 171 I HA -0.151 4.019 4.170 -0.000 0.000 0.238 171 I C -0.476 175.678 176.117 0.062 0.000 1.074 171 I CA 0.852 61.986 61.300 -0.276 0.000 1.342 171 I CB -2.399 35.456 38.000 -0.241 0.000 1.053 171 I HN 0.467 nan 8.210 nan 0.000 0.404 172 P HA -0.140 nan 4.420 nan 0.000 0.220 172 P C 1.048 178.415 177.300 0.112 0.000 1.148 172 P CA 1.441 64.612 63.100 0.118 0.000 0.803 172 P CB -0.049 31.715 31.700 0.107 0.000 0.782 173 E N -0.543 119.710 120.200 0.088 0.000 2.474 173 E HA 0.048 4.398 4.350 -0.000 0.000 0.195 173 E C -0.056 176.604 176.600 0.100 0.000 1.039 173 E CA -0.182 56.265 56.400 0.079 0.000 0.881 173 E CB -0.078 29.653 29.700 0.051 0.000 0.970 173 E HN 0.259 nan 8.360 nan 0.000 0.486 174 Q N 0.468 120.367 119.800 0.165 0.000 2.447 174 Q HA -0.209 4.131 4.340 -0.000 0.000 0.348 174 Q C -0.345 175.739 176.000 0.140 0.000 1.421 174 Q CA 0.806 56.766 55.803 0.261 0.000 0.978 174 Q CB -1.701 27.173 28.738 0.226 0.000 1.191 174 Q HN 0.415 nan 8.270 nan 0.000 0.371 175 M N -2.491 117.162 119.600 0.089 0.000 2.531 175 M HA 0.808 5.287 4.480 -0.000 0.000 0.286 175 M C -1.201 175.122 176.300 0.038 0.000 1.232 175 M CA -0.762 54.569 55.300 0.052 0.000 0.877 175 M CB 1.984 34.601 32.600 0.029 0.000 1.726 175 M HN 0.069 nan 8.290 nan 0.000 0.463 176 A N 2.249 125.089 122.820 0.035 0.000 2.366 176 A HA 0.600 4.920 4.320 -0.000 0.000 0.272 176 A C 0.305 177.887 177.584 -0.002 0.000 1.135 176 A CA -0.591 51.472 52.037 0.042 0.000 0.804 176 A CB 0.404 19.433 19.000 0.048 0.000 1.064 176 A HN 0.984 nan 8.150 nan 0.000 0.499 177 R N 1.020 121.527 120.500 0.011 0.000 2.243 177 R HA 0.264 4.604 4.340 -0.000 0.000 0.193 177 R C -0.839 175.191 176.300 -0.451 0.000 0.933 177 R CA 0.772 56.754 56.100 -0.197 0.000 1.105 177 R CB 0.297 30.545 30.300 -0.086 0.000 1.169 177 R HN 0.687 nan 8.270 nan 0.000 0.599 178 F N 0.428 120.425 119.950 0.078 0.000 2.603 178 F HA 0.479 5.006 4.527 -0.000 0.000 0.317 178 F C -0.220 175.622 175.800 0.070 0.000 1.066 178 F CA -0.941 57.068 58.000 0.014 0.000 0.941 178 F CB 1.498 40.412 39.000 -0.143 0.000 1.291 178 F HN -0.306 nan 8.300 nan 0.000 0.472 179 L N 1.419 122.784 121.223 0.236 0.000 2.309 179 L HA 0.427 4.767 4.340 -0.000 0.000 0.282 179 L C -0.214 176.736 176.870 0.134 0.000 1.036 179 L CA -0.593 54.363 54.840 0.195 0.000 0.806 179 L CB 1.633 43.778 42.059 0.143 0.000 1.220 179 L HN 0.639 nan 8.230 nan 0.000 0.429 180 E N 2.525 122.827 120.200 0.170 0.000 2.167 180 E HA 0.398 4.748 4.350 -0.000 0.000 0.284 180 E C -1.442 175.219 176.600 0.103 0.000 1.016 180 E CA -0.559 55.900 56.400 0.098 0.000 0.817 180 E CB 1.462 31.327 29.700 0.274 0.000 1.080 180 E HN 0.303 nan 8.360 nan 0.000 0.397 181 V N 4.897 124.853 119.914 0.070 0.000 2.448 181 V HA 0.210 4.329 4.120 -0.000 0.000 0.295 181 V C -0.142 175.984 176.094 0.054 0.000 1.025 181 V CA -0.753 61.593 62.300 0.077 0.000 0.859 181 V CB 1.515 33.413 31.823 0.126 0.000 0.988 181 V HN 0.740 nan 8.190 nan 0.000 0.431 182 E N 4.729 124.951 120.200 0.037 0.000 2.227 182 E HA 0.536 4.886 4.350 -0.000 0.000 0.282 182 E C -0.968 175.635 176.600 0.004 0.000 1.015 182 E CA -0.486 55.928 56.400 0.023 0.000 0.823 182 E CB 1.055 30.768 29.700 0.022 0.000 1.081 182 E HN 0.584 nan 8.360 nan 0.000 0.396 183 L N 3.819 125.045 121.223 0.006 0.000 2.440 183 L HA 0.279 4.619 4.340 -0.000 0.000 0.262 183 L C 1.716 178.578 176.870 -0.013 0.000 1.072 183 L CA -0.633 54.203 54.840 -0.007 0.000 0.798 183 L CB 0.417 42.486 42.059 0.017 0.000 1.307 183 L HN 0.649 nan 8.230 nan 0.000 0.475 184 K N 0.425 120.813 120.400 -0.019 0.000 2.211 184 K HA -0.195 4.125 4.320 -0.000 0.000 0.204 184 K C 1.098 177.693 176.600 -0.008 0.000 1.047 184 K CA 1.910 58.188 56.287 -0.016 0.000 0.935 184 K CB 0.025 32.515 32.500 -0.017 0.000 0.728 184 K HN 0.772 nan 8.250 nan 0.000 0.452 185 D N -1.772 118.626 120.400 -0.004 0.000 2.340 185 D HA 0.044 4.684 4.640 -0.000 0.000 0.220 185 D C 1.055 177.353 176.300 -0.003 0.000 1.039 185 D CA 0.773 54.772 54.000 -0.003 0.000 0.866 185 D CB 0.332 41.130 40.800 -0.003 0.000 0.913 185 D HN 0.346 nan 8.370 nan 0.000 0.523 186 G N 0.086 108.885 108.800 -0.002 0.000 2.195 186 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.246 186 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.246 186 G C 0.453 175.354 174.900 0.003 0.000 0.984 186 G CA 0.424 45.525 45.100 0.001 0.000 0.633 186 G HN 0.830 nan 8.290 nan 0.000 0.525 187 S N 0.004 115.704 115.700 -0.001 0.000 2.632 187 S HA 0.759 5.229 4.470 -0.000 0.000 0.267 187 S C 0.286 174.886 174.600 0.001 0.000 1.276 187 S CA 0.714 58.911 58.200 -0.004 0.000 0.998 187 S CB 1.907 65.097 63.200 -0.015 0.000 0.953 187 S HN 1.663 nan 8.310 nan 0.000 0.547 188 T N -0.786 113.765 114.554 -0.005 0.000 2.942 188 T HA 0.780 5.130 4.350 -0.000 0.000 0.289 188 T C -0.737 173.936 174.700 -0.045 0.000 1.044 188 T CA -1.093 61.005 62.100 -0.003 0.000 1.023 188 T CB 1.175 70.056 68.868 0.022 0.000 1.123 188 T HN 0.643 nan 8.240 nan 0.000 0.512 189 R N 0.645 121.118 120.500 -0.045 0.000 2.867 189 R HA 0.596 4.936 4.340 -0.000 0.000 0.268 189 R C -0.860 175.342 176.300 -0.162 0.000 1.014 189 R CA -0.970 55.062 56.100 -0.113 0.000 0.946 189 R CB 1.583 31.846 30.300 -0.060 0.000 1.208 189 R HN 0.701 nan 8.270 nan 0.000 0.477 190 L N 1.918 122.967 121.223 -0.290 0.000 2.322 190 L HA 0.498 4.838 4.340 -0.000 0.000 0.279 190 L C -0.403 176.421 176.870 -0.078 0.000 1.036 190 L CA -0.938 53.700 54.840 -0.336 0.000 0.807 190 L CB 0.914 42.465 42.059 -0.845 0.000 1.226 190 L HN 0.091 nan 8.230 nan 0.000 0.433 191 L N 3.788 125.072 121.223 0.101 0.000 2.356 191 L HA 0.510 4.850 4.340 -0.000 0.000 0.277 191 L C -2.320 174.694 176.870 0.240 0.000 0.996 191 L CA -1.824 53.103 54.840 0.144 0.000 0.822 191 L CB 1.958 44.085 42.059 0.114 0.000 1.256 191 L HN 0.239 nan 8.230 nan 0.000 0.413 192 P HA 0.107 nan 4.420 nan 0.000 0.268 192 P C 0.712 177.951 177.300 -0.102 0.000 1.205 192 P CA -0.323 62.702 63.100 -0.125 0.000 0.771 192 P CB 0.735 32.365 31.700 -0.118 0.000 0.858 193 M N 2.849 122.339 119.600 -0.184 0.000 2.213 193 M HA -0.178 4.302 4.480 -0.000 0.000 0.263 193 M C 1.359 177.624 176.300 -0.057 0.000 1.062 193 M CA 1.993 57.244 55.300 -0.082 0.000 1.105 193 M CB -1.015 31.526 32.600 -0.099 0.000 1.385 193 M HN 0.270 nan 8.290 nan 0.000 0.417 194 Q N -1.122 118.626 119.800 -0.087 0.000 2.541 194 Q HA 0.028 4.368 4.340 -0.000 0.000 0.215 194 Q C 0.776 176.760 176.000 -0.027 0.000 0.977 194 Q CA 0.849 56.620 55.803 -0.053 0.000 0.934 194 Q CB -0.160 28.539 28.738 -0.066 0.000 0.988 194 Q HN 0.407 nan 8.270 nan 0.000 0.521 195 M N -0.369 119.219 119.600 -0.020 0.000 2.347 195 M HA 0.244 4.724 4.480 -0.000 0.000 0.302 195 M C -0.220 176.092 176.300 0.019 0.000 1.051 195 M CA -0.065 55.233 55.300 -0.003 0.000 0.988 195 M CB 0.579 33.172 32.600 -0.011 0.000 1.475 195 M HN -0.004 nan 8.290 nan 0.000 0.530 196 V N -1.258 118.674 119.914 0.030 0.000 2.864 196 V HA 0.662 4.782 4.120 -0.000 0.000 0.314 196 V C -0.622 175.512 176.094 0.066 0.000 1.073 196 V CA -0.926 61.409 62.300 0.057 0.000 0.956 196 V CB 2.896 34.761 31.823 0.070 0.000 1.023 196 V HN 0.276 nan 8.190 nan 0.000 0.435 197 K N 2.971 123.429 120.400 0.097 0.000 2.425 197 K HA 0.621 4.941 4.320 -0.000 0.000 0.259 197 K C -1.318 175.338 176.600 0.093 0.000 0.978 197 K CA -0.618 55.727 56.287 0.095 0.000 0.883 197 K CB 1.787 34.362 32.500 0.125 0.000 1.110 197 K HN 0.746 nan 8.250 nan 0.000 0.436 198 V N 5.521 125.476 119.914 0.068 0.000 2.439 198 V HA 0.080 4.199 4.120 -0.000 0.000 0.271 198 V C 0.156 176.281 176.094 0.053 0.000 1.040 198 V CA -0.037 62.300 62.300 0.061 0.000 1.002 198 V CB 0.813 32.667 31.823 0.052 0.000 1.000 198 V HN 0.817 nan 8.190 nan 0.000 0.477 199 Q N 2.525 122.357 119.800 0.054 0.000 2.385 199 Q HA 0.372 4.712 4.340 -0.000 0.000 0.262 199 Q C 1.286 177.306 176.000 0.033 0.000 1.050 199 Q CA -0.183 55.644 55.803 0.039 0.000 0.903 199 Q CB 1.518 30.279 28.738 0.037 0.000 1.325 199 Q HN 0.757 nan 8.270 nan 0.000 0.485 200 S N -0.387 115.328 115.700 0.025 0.000 2.383 200 S HA -0.187 4.283 4.470 -0.000 0.000 0.227 200 S C 1.071 175.684 174.600 0.023 0.000 1.026 200 S CA 1.777 59.991 58.200 0.022 0.000 0.981 200 S CB -0.573 62.637 63.200 0.016 0.000 0.818 200 S HN 0.798 nan 8.310 nan 0.000 0.472 201 N N 1.159 119.872 118.700 0.022 0.000 2.205 201 N HA 0.185 4.925 4.740 -0.000 0.000 0.201 201 N C 0.227 175.754 175.510 0.027 0.000 1.128 201 N CA -0.611 52.452 53.050 0.021 0.000 0.867 201 N CB 0.305 38.801 38.487 0.016 0.000 0.996 201 N HN 0.587 nan 8.380 nan 0.000 0.503 202 R N -0.999 119.524 120.500 0.038 0.000 2.728 202 R HA 0.450 4.790 4.340 -0.000 0.000 0.274 202 R C -2.127 174.213 176.300 0.066 0.000 1.030 202 R CA -0.884 55.246 56.100 0.049 0.000 0.876 202 R CB 1.054 31.390 30.300 0.059 0.000 1.259 202 R HN -0.170 nan 8.270 nan 0.000 0.468 203 V N 1.458 121.416 119.914 0.073 0.000 2.370 203 V HA 0.324 4.444 4.120 -0.000 0.000 0.283 203 V C -0.810 175.359 176.094 0.126 0.000 1.023 203 V CA -0.651 61.705 62.300 0.093 0.000 0.857 203 V CB 1.010 32.881 31.823 0.079 0.000 0.985 203 V HN 0.732 nan 8.190 nan 0.000 0.443 204 H N 3.688 122.791 119.070 0.055 0.000 2.467 204 H HA 0.671 5.226 4.556 -0.000 0.000 0.326 204 H C -0.915 174.469 175.328 0.093 0.000 1.094 204 H CA -0.406 55.681 56.048 0.064 0.000 1.253 204 H CB 1.756 31.546 29.762 0.047 0.000 1.439 204 H HN 0.397 nan 8.280 nan 0.000 0.479 205 V N 6.090 125.768 119.914 -0.392 0.000 2.304 205 V HA 0.057 4.177 4.120 -0.000 0.000 0.278 205 V C 0.860 176.793 176.094 -0.268 0.000 1.018 205 V CA -0.724 61.486 62.300 -0.150 0.000 0.814 205 V CB 0.825 32.725 31.823 0.129 0.000 1.021 205 V HN 0.872 nan 8.190 nan 0.000 0.440 206 N N 4.737 123.367 118.700 -0.116 0.000 2.331 206 N HA -0.087 4.653 4.740 -0.000 0.000 0.180 206 N C 1.793 177.298 175.510 -0.009 0.000 1.019 206 N CA 1.639 54.688 53.050 -0.001 0.000 0.881 206 N CB 0.251 38.805 38.487 0.113 0.000 0.972 206 N HN 0.701 nan 8.380 nan 0.000 0.435 207 A N -0.079 122.723 122.820 -0.031 0.000 1.969 207 A HA 0.152 4.472 4.320 -0.000 0.000 0.218 207 A C 0.607 178.152 177.584 -0.065 0.000 1.169 207 A CA 0.663 52.671 52.037 -0.049 0.000 0.635 207 A CB -0.152 18.811 19.000 -0.062 0.000 0.810 207 A HN 0.282 nan 8.150 nan 0.000 0.445 208 L N 0.414 121.600 121.223 -0.061 0.000 2.365 208 L HA 0.373 4.713 4.340 -0.000 0.000 0.273 208 L C 0.146 177.085 176.870 0.114 0.000 1.000 208 L CA -0.818 53.993 54.840 -0.049 0.000 0.819 208 L CB 2.201 44.081 42.059 -0.298 0.000 1.284 208 L HN 0.251 nan 8.230 nan 0.000 0.418 209 S N -0.286 115.486 115.700 0.119 0.000 2.603 209 S HA 0.122 4.592 4.470 -0.000 0.000 0.268 209 S C 1.174 175.952 174.600 0.297 0.000 1.317 209 S CA -0.170 58.129 58.200 0.164 0.000 1.012 209 S CB 1.478 64.740 63.200 0.103 0.000 0.926 209 S HN 0.749 nan 8.310 nan 0.000 0.539 210 S N 0.614 116.443 115.700 0.214 0.000 2.399 210 S HA -0.206 4.264 4.470 -0.000 0.000 0.231 210 S C 1.393 176.134 174.600 0.234 0.000 1.022 210 S CA 1.142 59.442 58.200 0.168 0.000 0.983 210 S CB -0.916 62.272 63.200 -0.020 0.000 0.803 210 S HN 0.915 nan 8.310 nan 0.000 0.480 211 D N 1.699 122.202 120.400 0.171 0.000 2.350 211 D HA -0.083 4.557 4.640 -0.000 0.000 0.216 211 D C 1.650 178.057 176.300 0.178 0.000 0.968 211 D CA 0.582 54.666 54.000 0.141 0.000 0.894 211 D CB -0.325 40.530 40.800 0.092 0.000 0.909 211 D HN 0.480 nan 8.370 nan 0.000 0.520 212 L N -1.099 120.265 121.223 0.235 0.000 2.585 212 L HA 0.145 4.485 4.340 -0.000 0.000 0.226 212 L C 1.736 178.740 176.870 0.225 0.000 1.113 212 L CA -0.256 54.712 54.840 0.214 0.000 0.876 212 L CB -0.200 41.940 42.059 0.135 0.000 1.072 212 L HN -0.182 nan 8.230 nan 0.000 0.468 213 F N 0.958 120.963 119.950 0.091 0.000 2.171 213 F HA -0.193 4.334 4.527 -0.000 0.000 0.300 213 F C 2.619 178.412 175.800 -0.012 0.000 1.090 213 F CA 1.404 59.434 58.000 0.049 0.000 1.293 213 F CB -0.519 38.493 39.000 0.020 0.000 1.013 213 F HN 0.055 nan 8.300 nan 0.000 0.486 214 A N -0.082 122.837 122.820 0.165 0.000 1.972 214 A HA -0.054 4.265 4.320 -0.000 0.000 0.219 214 A C 2.483 180.040 177.584 -0.045 0.000 1.169 214 A CA 1.608 53.675 52.037 0.050 0.000 0.635 214 A CB -1.525 17.505 19.000 0.049 0.000 0.810 214 A HN 0.392 nan 8.150 nan 0.000 0.446 215 G N -0.472 108.302 108.800 -0.044 0.000 2.598 215 G HA2 0.167 4.127 3.960 -0.000 0.000 0.215 215 G HA3 0.167 4.127 3.960 -0.000 0.000 0.215 215 G C 0.620 175.097 174.900 -0.705 0.000 1.131 215 G CA -0.084 44.910 45.100 -0.177 0.000 0.785 215 G HN 0.485 nan 8.290 nan 0.000 0.539 216 I N 1.975 122.116 120.570 -0.715 0.000 2.741 216 I HA 0.050 4.220 4.170 -0.000 0.000 0.288 216 I C -1.882 173.884 176.117 -0.585 0.000 1.192 216 I CA -1.432 59.327 61.300 -0.901 0.000 1.426 216 I CB 0.699 38.442 38.000 -0.428 0.000 1.367 216 I HN -0.072 nan 8.210 nan 0.000 0.563 217 P HA -0.026 nan 4.420 nan 0.000 0.262 217 P C -0.299 176.817 177.300 -0.307 0.000 1.182 217 P CA 0.080 62.955 63.100 -0.375 0.000 0.761 217 P CB 0.287 31.770 31.700 -0.361 0.000 0.795 218 T N 1.060 115.465 114.554 -0.248 0.000 2.918 218 T HA 0.626 4.976 4.350 -0.000 0.000 0.283 218 T C 0.512 175.083 174.700 -0.215 0.000 1.001 218 T CA -0.914 61.058 62.100 -0.212 0.000 1.041 218 T CB 0.538 69.314 68.868 -0.154 0.000 1.028 218 T HN 0.311 nan 8.240 nan 0.000 0.511 219 I N -0.353 120.093 120.570 -0.207 0.000 2.488 219 I HA 0.467 4.637 4.170 -0.000 0.000 0.299 219 I C 1.230 177.278 176.117 -0.114 0.000 0.984 219 I CA -1.264 59.924 61.300 -0.187 0.000 1.250 219 I CB 1.560 39.422 38.000 -0.230 0.000 1.389 219 I HN 0.887 nan 8.210 nan 0.000 0.488 220 K N 2.629 122.974 120.400 -0.091 0.000 2.186 220 K HA 0.167 4.487 4.320 -0.000 0.000 0.202 220 K C 0.207 176.788 176.600 -0.030 0.000 1.052 220 K CA 0.392 56.642 56.287 -0.061 0.000 0.965 220 K CB -0.020 32.445 32.500 -0.059 0.000 0.746 220 K HN 0.619 nan 8.250 nan 0.000 0.457 221 S N 2.197 117.891 115.700 -0.011 0.000 2.472 221 S HA 0.262 4.732 4.470 -0.000 0.000 0.303 221 S C -2.327 172.314 174.600 0.068 0.000 1.099 221 S CA -1.458 56.754 58.200 0.020 0.000 1.077 221 S CB 1.914 65.128 63.200 0.023 0.000 1.031 221 S HN 0.052 nan 8.310 nan 0.000 0.487 222 P HA 0.045 nan 4.420 nan 0.000 0.237 222 P C 0.951 178.390 177.300 0.231 0.000 1.178 222 P CA 0.638 63.821 63.100 0.139 0.000 0.766 222 P CB -0.176 31.572 31.700 0.079 0.000 0.876 223 T N -3.786 110.846 114.554 0.130 0.000 3.145 223 T HA 0.241 4.591 4.350 -0.000 0.000 0.281 223 T C 0.146 174.821 174.700 -0.041 0.000 1.003 223 T CA -0.398 61.666 62.100 -0.061 0.000 0.901 223 T CB -0.212 68.585 68.868 -0.119 0.000 1.112 223 T HN 0.264 nan 8.240 nan 0.000 0.535 224 E N -0.448 119.886 120.200 0.223 0.000 2.433 224 E HA 0.709 5.059 4.350 -0.000 0.000 0.278 224 E C -1.980 174.790 176.600 0.284 0.000 0.976 224 E CA -1.236 55.316 56.400 0.254 0.000 0.793 224 E CB 2.230 31.984 29.700 0.090 0.000 1.311 224 E HN 0.029 nan 8.360 nan 0.000 0.460 225 V N 1.337 121.369 119.914 0.196 0.000 2.760 225 V HA 0.555 4.675 4.120 -0.000 0.000 0.309 225 V C -0.612 175.477 176.094 -0.008 0.000 1.077 225 V CA 0.152 62.440 62.300 -0.020 0.000 0.910 225 V CB 2.045 33.711 31.823 -0.262 0.000 1.008 225 V HN 0.967 nan 8.190 nan 0.000 0.424 226 T N 3.918 118.443 114.554 -0.047 0.000 2.902 226 T HA 0.453 4.803 4.350 -0.000 0.000 0.280 226 T C 1.261 175.949 174.700 -0.020 0.000 0.992 226 T CA -0.554 61.532 62.100 -0.022 0.000 1.015 226 T CB 1.318 70.166 68.868 -0.034 0.000 1.044 226 T HN 0.544 nan 8.240 nan 0.000 0.520 227 L N 0.639 121.867 121.223 0.007 0.000 2.127 227 L HA -0.036 4.304 4.340 -0.000 0.000 0.211 227 L C 2.488 179.365 176.870 0.010 0.000 1.089 227 L CA 0.880 55.734 54.840 0.023 0.000 0.757 227 L CB -0.727 41.353 42.059 0.034 0.000 0.899 227 L HN 0.603 nan 8.230 nan 0.000 0.434 228 L N 0.066 121.281 121.223 -0.014 0.000 2.027 228 L HA -0.193 4.147 4.340 -0.000 0.000 0.206 228 L C 2.349 179.138 176.870 -0.135 0.000 1.074 228 L CA 1.788 56.600 54.840 -0.047 0.000 0.745 228 L CB -0.448 41.571 42.059 -0.067 0.000 0.898 228 L HN 0.174 nan 8.230 nan 0.000 0.433 229 E N -0.553 119.557 120.200 -0.150 0.000 2.110 229 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 229 E C 2.030 178.520 176.600 -0.183 0.000 0.988 229 E CA 1.466 57.739 56.400 -0.211 0.000 0.804 229 E CB -0.085 29.486 29.700 -0.215 0.000 0.745 229 E HN 0.619 nan 8.360 nan 0.000 0.458 230 E N 0.644 120.783 120.200 -0.102 0.000 2.077 230 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 230 E C 1.643 178.273 176.600 0.051 0.000 0.989 230 E CA 1.153 57.555 56.400 0.004 0.000 0.800 230 E CB -0.058 29.719 29.700 0.129 0.000 0.746 230 E HN 0.187 nan 8.360 nan 0.000 0.452 231 D N 0.690 121.115 120.400 0.042 0.000 2.104 231 D HA -0.128 4.512 4.640 -0.000 0.000 0.194 231 D C 1.774 178.132 176.300 0.096 0.000 0.994 231 D CA 1.174 55.235 54.000 0.102 0.000 0.830 231 D CB 0.089 40.986 40.800 0.162 0.000 0.959 231 D HN 0.009 nan 8.370 nan 0.000 0.452 232 K N -0.222 120.127 120.400 -0.085 0.000 2.057 232 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 232 K C 2.220 178.780 176.600 -0.067 0.000 1.049 232 K CA 0.777 56.924 56.287 -0.234 0.000 0.931 232 K CB -0.103 32.050 32.500 -0.578 0.000 0.714 232 K HN 0.199 nan 8.250 nan 0.000 0.440 233 I N 0.725 121.242 120.570 -0.088 0.000 2.142 233 I HA -0.357 3.813 4.170 -0.000 0.000 0.240 233 I C 2.454 178.622 176.117 0.085 0.000 1.078 233 I CA 1.123 62.394 61.300 -0.049 0.000 1.343 233 I CB -0.292 37.639 38.000 -0.116 0.000 1.046 233 I HN 0.243 nan 8.210 nan 0.000 0.405 234 C N 0.727 120.095 119.300 0.114 0.000 2.429 234 C HA -0.087 4.373 4.460 -0.000 0.000 0.277 234 C C 2.951 178.009 174.990 0.114 0.000 1.262 234 C CA 0.903 59.991 59.018 0.118 0.000 1.733 234 C CB -1.825 25.980 27.740 0.107 0.000 2.010 234 C HN 0.692 nan 8.230 nan 0.000 0.483 235 G N -1.157 107.733 108.800 0.150 0.000 2.418 235 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.217 235 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.217 235 G C 1.409 176.415 174.900 0.177 0.000 1.158 235 G CA 1.043 46.248 45.100 0.173 0.000 0.771 235 G HN 0.592 nan 8.290 nan 0.000 0.545 236 Y N 1.088 121.428 120.300 0.067 0.000 2.145 236 Y HA -0.142 4.408 4.550 -0.000 0.000 0.286 236 Y C 2.879 178.778 175.900 -0.001 0.000 1.145 236 Y CA 1.782 59.905 58.100 0.038 0.000 1.148 236 Y CB -0.263 38.188 38.460 -0.016 0.000 0.981 236 Y HN 0.041 nan 8.280 nan 0.000 0.507 237 V N 0.514 120.528 119.914 0.167 0.000 2.255 237 V HA -0.364 3.756 4.120 -0.000 0.000 0.247 237 V C 2.676 178.739 176.094 -0.052 0.000 1.051 237 V CA 2.012 64.326 62.300 0.023 0.000 1.018 237 V CB -1.649 30.194 31.823 0.032 0.000 0.641 237 V HN 0.573 nan 8.190 nan 0.000 0.445 238 A N 0.477 123.289 122.820 -0.014 0.000 1.978 238 A HA -0.103 4.217 4.320 -0.000 0.000 0.220 238 A C 2.368 179.917 177.584 -0.058 0.000 1.170 238 A CA 1.843 53.862 52.037 -0.030 0.000 0.636 238 A CB -1.143 17.854 19.000 -0.006 0.000 0.810 238 A HN 0.571 nan 8.150 nan 0.000 0.448 239 G N -0.557 108.211 108.800 -0.052 0.000 2.448 239 G HA2 0.037 3.997 3.960 -0.000 0.000 0.219 239 G HA3 0.037 3.997 3.960 -0.000 0.000 0.219 239 G C 1.445 176.302 174.900 -0.072 0.000 1.127 239 G CA 1.116 46.198 45.100 -0.029 0.000 0.766 239 G HN 0.694 nan 8.290 nan 0.000 0.552 240 G N 0.963 109.677 108.800 -0.145 0.000 2.462 240 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.220 240 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.220 240 G C 1.747 176.590 174.900 -0.094 0.000 1.121 240 G CA 0.698 45.723 45.100 -0.125 0.000 0.758 240 G HN 0.448 nan 8.290 nan 0.000 0.559 241 L N -0.458 120.701 121.223 -0.106 0.000 2.012 241 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 241 L C 2.881 179.668 176.870 -0.138 0.000 1.073 241 L CA 1.809 56.591 54.840 -0.097 0.000 0.748 241 L CB -0.338 41.669 42.059 -0.085 0.000 0.891 241 L HN 0.318 nan 8.230 nan 0.000 0.431 242 M N -1.470 117.978 119.600 -0.255 0.000 2.123 242 M HA -0.192 4.288 4.480 -0.000 0.000 0.263 242 M C 2.098 178.212 176.300 -0.309 0.000 1.069 242 M CA 1.807 56.876 55.300 -0.385 0.000 1.133 242 M CB -0.017 32.152 32.600 -0.717 0.000 1.356 242 M HN 0.076 nan 8.290 nan 0.000 0.415 243 Y N -0.435 119.826 120.300 -0.066 0.000 2.517 243 Y HA 0.280 4.830 4.550 0.000 0.000 0.281 243 Y C 2.206 178.070 175.900 -0.060 0.000 1.125 243 Y CA 0.627 58.687 58.100 -0.066 0.000 1.283 243 Y CB -0.581 37.825 38.460 -0.090 0.000 1.042 243 Y HN 0.336 nan 8.280 nan 0.000 0.547 244 A N -0.461 122.391 122.820 0.054 0.000 2.308 244 A HA 0.435 4.755 4.320 -0.000 0.000 0.217 244 A C 2.232 179.829 177.584 0.023 0.000 1.216 244 A CA 0.653 52.708 52.037 0.030 0.000 0.864 244 A CB -0.686 18.317 19.000 0.005 0.000 0.902 244 A HN 0.270 nan 8.150 nan 0.000 0.499 245 A N 1.556 124.381 122.820 0.009 0.000 1.948 245 A HA -0.096 4.224 4.320 -0.000 0.000 0.220 245 A C 0.133 177.728 177.584 0.019 0.000 1.177 245 A CA 2.029 54.068 52.037 0.004 0.000 0.636 245 A CB -1.533 17.456 19.000 -0.018 0.000 0.815 245 A HN 0.437 nan 8.150 nan 0.000 0.449 246 P HA -0.169 nan 4.420 nan 0.000 0.216 246 P C 0.814 178.133 177.300 0.031 0.000 1.150 246 P CA 1.691 64.809 63.100 0.030 0.000 0.843 246 P CB -0.085 31.637 31.700 0.036 0.000 0.787 247 K N -1.361 119.060 120.400 0.035 0.000 2.444 247 K HA 0.070 4.390 4.320 -0.000 0.000 0.193 247 K C 2.089 178.715 176.600 0.044 0.000 1.024 247 K CA 0.244 56.555 56.287 0.040 0.000 1.077 247 K CB 0.116 32.643 32.500 0.047 0.000 0.833 247 K HN 0.043 nan 8.250 nan 0.000 0.517 248 R N 1.270 121.794 120.500 0.039 0.000 2.102 248 R HA 0.090 4.430 4.340 -0.000 0.000 0.208 248 R C 1.329 177.653 176.300 0.039 0.000 1.131 248 R CA 0.613 56.740 56.100 0.045 0.000 1.054 248 R CB 0.265 30.589 30.300 0.040 0.000 0.954 248 R HN -0.102 nan 8.270 nan 0.000 0.465 249 K N 0.234 120.651 120.400 0.029 0.000 2.288 249 K HA -0.014 4.306 4.320 -0.000 0.000 0.201 249 K C 1.956 178.570 176.600 0.024 0.000 1.048 249 K CA 1.215 57.516 56.287 0.023 0.000 0.956 249 K CB 0.027 32.536 32.500 0.017 0.000 0.746 249 K HN 0.054 nan 8.250 nan 0.000 0.461 250 S N 0.193 115.908 115.700 0.026 0.000 2.371 250 S HA -0.075 4.395 4.470 -0.000 0.000 0.224 250 S C 1.909 176.524 174.600 0.026 0.000 1.029 250 S CA 0.821 59.035 58.200 0.025 0.000 0.978 250 S CB -0.028 63.187 63.200 0.025 0.000 0.833 250 S HN 0.058 nan 8.310 nan 0.000 0.466 251 V N 1.654 121.587 119.914 0.032 0.000 2.255 251 V HA -0.029 4.090 4.120 -0.000 0.000 0.243 251 V C 1.968 178.081 176.094 0.032 0.000 1.038 251 V CA 1.554 63.875 62.300 0.035 0.000 1.008 251 V CB -0.627 31.223 31.823 0.046 0.000 0.645 251 V HN 0.458 nan 8.190 nan 0.000 0.449 252 V N 0.328 120.263 119.914 0.036 0.000 3.515 252 V HA 0.204 4.324 4.120 -0.000 0.000 0.298 252 V C 1.440 177.549 176.094 0.024 0.000 1.206 252 V CA 1.165 63.483 62.300 0.030 0.000 1.253 252 V CB -1.329 30.514 31.823 0.034 0.000 1.035 252 V HN 0.486 nan 8.190 nan 0.000 0.428 253 A N -0.110 122.724 122.820 0.023 0.000 2.140 253 A HA 0.620 4.940 4.320 -0.000 0.000 0.199 253 A C 1.991 179.587 177.584 0.020 0.000 1.416 253 A CA 0.784 52.834 52.037 0.021 0.000 1.018 253 A CB 0.057 19.069 19.000 0.020 0.000 1.117 253 A HN 0.514 nan 8.150 nan 0.000 0.480 254 A N -0.820 122.011 122.820 0.019 0.000 2.178 254 A HA 0.259 4.579 4.320 -0.000 0.000 0.211 254 A C 1.919 179.510 177.584 0.012 0.000 1.157 254 A CA 1.048 53.094 52.037 0.015 0.000 0.780 254 A CB -0.380 18.629 19.000 0.014 0.000 0.828 254 A HN 0.422 nan 8.150 nan 0.000 0.476 255 M N -0.805 118.805 119.600 0.015 0.000 2.216 255 M HA 0.136 4.616 4.480 -0.000 0.000 0.264 255 M C 0.267 176.574 176.300 0.012 0.000 1.080 255 M CA 1.156 56.464 55.300 0.012 0.000 1.153 255 M CB -0.344 32.265 32.600 0.015 0.000 1.356 255 M HN 0.300 nan 8.290 nan 0.000 0.432 256 L N 0.082 121.316 121.223 0.018 0.000 2.657 256 L HA 0.530 4.870 4.340 -0.000 0.000 0.240 256 L C 0.476 177.366 176.870 0.032 0.000 1.151 256 L CA 0.147 55.004 54.840 0.028 0.000 0.831 256 L CB -0.030 42.048 42.059 0.032 0.000 1.539 256 L HN 0.393 nan 8.230 nan 0.000 0.511 257 A N 0.702 123.555 122.820 0.054 0.000 1.524 257 A HA -0.081 4.239 4.320 -0.000 0.000 0.196 257 A C 0.451 178.060 177.584 0.042 0.000 1.263 257 A CA 1.068 53.143 52.037 0.063 0.000 0.624 257 A CB -1.439 17.589 19.000 0.046 0.000 1.151 257 A HN 0.937 nan 8.150 nan 0.000 0.179 258 E N 0.934 121.164 120.200 0.050 0.000 2.629 258 E HA 0.113 4.463 4.350 -0.000 0.000 0.203 258 E C 0.830 177.410 176.600 -0.033 0.000 0.939 258 E CA 0.312 56.699 56.400 -0.022 0.000 1.439 258 E CB -0.219 29.425 29.700 -0.093 0.000 1.490 258 E HN 0.598 nan 8.360 nan 0.000 0.804 259 Y N 2.557 122.858 120.300 0.002 0.000 2.109 259 Y HA 0.087 4.637 4.550 0.000 0.000 0.285 259 Y C 1.844 177.745 175.900 0.001 0.000 1.131 259 Y CA 1.454 59.555 58.100 0.001 0.000 1.121 259 Y CB -0.284 38.177 38.460 0.001 0.000 0.987 259 Y HN 0.234 nan 8.280 nan 0.000 0.495 260 A N 0.000 122.924 122.820 0.173 0.000 2.254 260 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 260 A CA 0.000 52.095 52.037 0.097 0.000 0.836 260 A CB 0.000 19.041 19.000 0.069 0.000 0.831 260 A HN 0.000 nan 8.150 nan 0.000 0.486