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 1xxh_1_E DATA FIRST_RESID 2 DATA SEQUENCE RWYPWLRPDF EKLVASYQAG RGHHALLIQA LPGXGDDALI YALSRYLLCQ DATA SEQUENCE QPQGHKSCGH CRGCQLXQAG THPDYYTLAP EKGKNTLGVD AVREVTEKLN DATA SEQUENCE EHARLGGAKV VWVTDAALLT DAAANALLKT LEEPPAETWF FLATREPERL DATA SEQUENCE LATLRSRCRL HYLAPPPEQY AVTWLSREVT XSQDALLAAL RLSAGSPGAA DATA SEQUENCE LALFQGDNWQ ARETLCQALA YSVPSGDWYS LLAALNHEQA PARLHWLATL DATA SEQUENCE LXDALKRHHG AAQVTNVDVP GLVAELANHL SPSRLQAILG DVCHIREQLX DATA SEQUENCE SVTGINRELL ITDLLLRIEH YLQPGVVLPV PHL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 175.932 176.300 -0.613 0.000 0.893 2 R CA 0.000 55.897 56.100 -0.339 0.000 0.921 2 R CB 0.000 30.119 30.300 -0.302 0.000 0.687 3 W N 5.791 126.799 121.300 -0.486 0.000 2.715 3 W HA 0.054 4.714 4.660 -0.000 0.000 0.351 3 W C -0.763 175.434 176.519 -0.538 0.000 1.406 3 W CA 0.701 57.749 57.345 -0.494 0.000 1.354 3 W CB 0.190 29.449 29.460 -0.334 0.000 1.453 3 W HN 0.422 nan 8.180 nan 0.000 0.572 4 Y N 8.024 127.682 120.300 -1.071 0.000 2.289 4 Y HA 0.195 4.745 4.550 -0.000 0.000 0.332 4 Y C -0.568 174.241 175.900 -1.818 0.000 1.324 4 Y CA -2.382 54.860 58.100 -1.430 0.000 1.478 4 Y CB -0.561 36.471 38.460 -2.380 0.000 1.378 4 Y HN 0.284 nan 8.280 nan 0.000 0.558 5 P HA -0.187 nan 4.420 nan 0.000 0.212 5 P C 1.232 178.129 177.300 -0.671 0.000 1.180 5 P CA 2.217 64.906 63.100 -0.686 0.000 0.906 5 P CB -0.352 31.314 31.700 -0.058 0.000 0.782 6 W N 0.903 122.043 121.300 -0.266 0.000 2.351 6 W HA -0.154 4.505 4.660 -0.000 0.000 0.271 6 W C 1.283 177.682 176.519 -0.201 0.000 1.190 6 W CA 0.553 57.811 57.345 -0.144 0.000 1.145 6 W CB -2.299 27.085 29.460 -0.127 0.000 1.136 6 W HN -0.149 nan 8.180 nan 0.000 0.574 7 L N 0.953 121.808 121.223 -0.614 0.000 2.645 7 L HA 0.179 4.519 4.340 -0.000 0.000 0.235 7 L C 2.555 179.464 176.870 0.066 0.000 1.150 7 L CA 0.405 55.027 54.840 -0.363 0.000 0.911 7 L CB -0.682 40.884 42.059 -0.823 0.000 1.077 7 L HN 0.074 nan 8.230 nan 0.000 0.438 8 R N 0.888 121.489 120.500 0.168 0.000 2.087 8 R HA 0.058 4.398 4.340 -0.000 0.000 0.216 8 R C -0.623 175.878 176.300 0.335 0.000 1.114 8 R CA 0.540 56.924 56.100 0.473 0.000 1.002 8 R CB -0.788 29.795 30.300 0.470 0.000 0.903 8 R HN 0.043 nan 8.270 nan 0.000 0.445 9 P HA -0.104 nan 4.420 nan 0.000 0.216 9 P C -0.139 177.261 177.300 0.166 0.000 1.150 9 P CA 1.751 64.947 63.100 0.159 0.000 0.843 9 P CB 0.040 31.815 31.700 0.125 0.000 0.787 10 D N -1.910 118.617 120.400 0.212 0.000 2.162 10 D HA -0.075 4.565 4.640 -0.000 0.000 0.205 10 D C 1.516 177.916 176.300 0.167 0.000 0.964 10 D CA 0.455 54.593 54.000 0.231 0.000 0.847 10 D CB -0.928 40.071 40.800 0.331 0.000 0.988 10 D HN 0.112 nan 8.370 nan 0.000 0.480 11 F N 1.891 121.908 119.950 0.112 0.000 2.269 11 F HA -0.093 4.434 4.527 -0.000 0.000 0.301 11 F C 1.790 177.604 175.800 0.024 0.000 1.082 11 F CA 1.176 59.227 58.000 0.084 0.000 1.360 11 F CB 0.027 39.142 39.000 0.192 0.000 1.041 11 F HN -0.120 nan 8.300 nan 0.000 0.512 12 E N 1.032 121.252 120.200 0.033 0.000 1.998 12 E HA -0.269 4.081 4.350 -0.000 0.000 0.196 12 E C 2.251 178.718 176.600 -0.223 0.000 1.003 12 E CA 2.014 58.362 56.400 -0.086 0.000 0.829 12 E CB -0.183 29.554 29.700 0.062 0.000 0.777 12 E HN 0.521 nan 8.360 nan 0.000 0.460 13 K N 0.941 121.263 120.400 -0.130 0.000 2.020 13 K HA -0.199 4.121 4.320 -0.000 0.000 0.212 13 K C 2.314 178.733 176.600 -0.302 0.000 1.050 13 K CA 1.542 57.731 56.287 -0.163 0.000 0.929 13 K CB -0.756 31.696 32.500 -0.081 0.000 0.714 13 K HN 0.084 nan 8.250 nan 0.000 0.443 14 L N 1.448 122.461 121.223 -0.351 0.000 2.034 14 L HA -0.255 4.085 4.340 -0.000 0.000 0.217 14 L C 2.594 179.053 176.870 -0.684 0.000 1.077 14 L CA 1.329 55.870 54.840 -0.500 0.000 0.769 14 L CB -0.522 41.324 42.059 -0.356 0.000 0.890 14 L HN 0.094 nan 8.230 nan 0.000 0.435 15 V N -0.518 119.034 119.914 -0.603 0.000 2.548 15 V HA -0.206 3.914 4.120 -0.000 0.000 0.249 15 V C 2.622 178.435 176.094 -0.468 0.000 1.055 15 V CA 1.412 63.365 62.300 -0.579 0.000 1.065 15 V CB -0.685 30.565 31.823 -0.955 0.000 0.681 15 V HN 0.498 nan 8.190 nan 0.000 0.462 16 A N 0.820 123.403 122.820 -0.395 0.000 2.024 16 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 16 A C 2.449 179.894 177.584 -0.232 0.000 1.164 16 A CA 2.256 54.139 52.037 -0.257 0.000 0.643 16 A CB -0.482 18.411 19.000 -0.179 0.000 0.806 16 A HN 0.698 nan 8.150 nan 0.000 0.451 17 S N -2.259 113.227 115.700 -0.357 0.000 2.486 17 S HA 0.025 4.495 4.470 -0.000 0.000 0.220 17 S C 1.567 176.039 174.600 -0.214 0.000 1.011 17 S CA 0.470 58.491 58.200 -0.298 0.000 0.921 17 S CB -0.579 62.387 63.200 -0.391 0.000 0.785 17 S HN 0.491 nan 8.310 nan 0.000 0.517 18 Y N 1.829 122.039 120.300 -0.150 0.000 2.544 18 Y HA 0.307 4.856 4.550 -0.000 0.000 0.286 18 Y C 2.536 178.427 175.900 -0.015 0.000 1.141 18 Y CA 0.146 58.149 58.100 -0.160 0.000 1.299 18 Y CB -0.407 37.902 38.460 -0.251 0.000 1.030 18 Y HN 0.440 nan 8.280 nan 0.000 0.543 19 Q N -0.869 118.978 119.800 0.078 0.000 2.378 19 Q HA 0.216 4.556 4.340 -0.000 0.000 0.216 19 Q C 1.669 177.693 176.000 0.039 0.000 0.892 19 Q CA 0.610 56.458 55.803 0.074 0.000 0.931 19 Q CB 0.263 28.984 28.738 -0.028 0.000 1.086 19 Q HN 0.300 nan 8.270 nan 0.000 0.528 20 A N -0.866 121.962 122.820 0.013 0.000 2.343 20 A HA 0.464 4.783 4.320 -0.000 0.000 0.223 20 A C 1.375 178.990 177.584 0.051 0.000 1.214 20 A CA 0.731 52.778 52.037 0.017 0.000 0.900 20 A CB 0.345 19.336 19.000 -0.015 0.000 0.942 20 A HN 0.513 nan 8.150 nan 0.000 0.507 21 G N 0.326 109.181 108.800 0.091 0.000 2.213 21 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.226 21 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.226 21 G C 0.682 175.673 174.900 0.152 0.000 0.992 21 G CA 0.095 45.278 45.100 0.139 0.000 0.632 21 G HN 0.696 nan 8.290 nan 0.000 0.511 22 R N 1.552 122.106 120.500 0.090 0.000 4.031 22 R HA 0.461 4.801 4.340 -0.000 0.000 0.269 22 R C 0.591 176.942 176.300 0.086 0.000 1.668 22 R CA 0.127 56.279 56.100 0.086 0.000 1.432 22 R CB -0.326 29.993 30.300 0.033 0.000 1.374 22 R HN 0.625 nan 8.270 nan 0.000 0.681 23 G N 0.307 109.239 108.800 0.219 0.000 2.371 23 G HA2 0.268 4.227 3.960 -0.000 0.000 0.326 23 G HA3 0.268 4.227 3.960 -0.000 0.000 0.326 23 G C -1.288 173.943 174.900 0.551 0.000 1.127 23 G CA -0.541 44.733 45.100 0.289 0.000 0.885 23 G HN 0.457 nan 8.290 nan 0.000 0.477 24 H N 0.336 119.625 119.070 0.365 0.000 2.502 24 H HA 0.250 4.806 4.556 -0.000 0.000 0.327 24 H C 1.705 177.265 175.328 0.387 0.000 1.099 24 H CA -0.529 55.681 56.048 0.270 0.000 1.323 24 H CB 0.853 30.644 29.762 0.048 0.000 1.450 24 H HN 0.654 nan 8.280 nan 0.000 0.502 25 H N 2.398 121.499 119.070 0.052 0.000 2.545 25 H HA 0.103 4.659 4.556 -0.000 0.000 0.282 25 H C -0.222 175.218 175.328 0.186 0.000 1.020 25 H CA 0.684 56.789 56.048 0.095 0.000 1.243 25 H CB -0.062 29.585 29.762 -0.191 0.000 1.377 25 H HN 0.381 nan 8.280 nan 0.000 0.581 26 A N 1.690 124.497 122.820 -0.022 0.000 2.363 26 A HA 0.469 4.788 4.320 -0.000 0.000 0.296 26 A C -1.229 176.481 177.584 0.210 0.000 1.237 26 A CA -0.675 51.438 52.037 0.126 0.000 0.773 26 A CB 0.811 19.821 19.000 0.017 0.000 1.153 26 A HN 0.202 nan 8.150 nan 0.000 0.473 27 L N 3.346 124.671 121.223 0.171 0.000 2.295 27 L HA 0.594 4.934 4.340 -0.000 0.000 0.281 27 L C -0.962 176.098 176.870 0.316 0.000 1.018 27 L CA -0.604 54.392 54.840 0.261 0.000 0.841 27 L CB 1.291 43.598 42.059 0.412 0.000 1.218 27 L HN 0.644 nan 8.230 nan 0.000 0.424 28 L N 6.263 127.625 121.223 0.232 0.000 2.255 28 L HA 0.543 4.883 4.340 -0.000 0.000 0.289 28 L C -0.843 176.174 176.870 0.245 0.000 1.046 28 L CA 0.069 55.045 54.840 0.225 0.000 0.816 28 L CB 0.720 42.870 42.059 0.151 0.000 1.197 28 L HN 0.491 nan 8.230 nan 0.000 0.427 29 I N 5.011 125.741 120.570 0.267 0.000 2.291 29 I HA 0.233 4.403 4.170 -0.000 0.000 0.290 29 I C 0.089 176.322 176.117 0.193 0.000 1.050 29 I CA 0.013 61.464 61.300 0.251 0.000 1.245 29 I CB 1.221 39.368 38.000 0.245 0.000 1.405 29 I HN 0.642 nan 8.210 nan 0.000 0.478 30 Q N 6.691 126.600 119.800 0.182 0.000 2.314 30 Q HA 0.782 5.122 4.340 -0.000 0.000 0.257 30 Q C -0.956 175.105 176.000 0.101 0.000 0.975 30 Q CA -0.470 55.443 55.803 0.182 0.000 0.933 30 Q CB 1.296 30.183 28.738 0.249 0.000 1.195 30 Q HN 0.714 nan 8.270 nan 0.000 0.426 31 A N 3.886 126.747 122.820 0.068 0.000 2.594 31 A HA 0.469 4.788 4.320 -0.000 0.000 0.296 31 A C -0.926 176.672 177.584 0.023 0.000 1.061 31 A CA -0.952 51.067 52.037 -0.029 0.000 0.689 31 A CB 0.875 19.860 19.000 -0.025 0.000 1.280 31 A HN 0.793 nan 8.150 nan 0.000 0.406 32 L N 1.722 122.937 121.223 -0.014 0.000 2.371 32 L HA 0.303 4.643 4.340 -0.000 0.000 0.234 32 L C -1.591 175.309 176.870 0.050 0.000 1.230 32 L CA -0.934 53.916 54.840 0.016 0.000 0.825 32 L CB 0.035 42.081 42.059 -0.021 0.000 1.157 32 L HN 0.585 nan 8.230 nan 0.000 0.565 33 P HA 0.338 nan 4.420 nan 0.000 0.293 33 P C -0.241 177.122 177.300 0.106 0.000 1.291 33 P CA 0.071 63.227 63.100 0.094 0.000 0.867 33 P CB 1.664 33.415 31.700 0.085 0.000 1.074 37 D N 1.972 122.471 120.400 0.166 0.000 2.633 37 D HA -0.293 4.347 4.640 -0.000 0.000 0.206 37 D C 1.732 178.094 176.300 0.103 0.000 1.055 37 D CA 2.519 56.606 54.000 0.145 0.000 0.903 37 D CB -0.350 40.568 40.800 0.196 0.000 1.115 37 D HN 0.167 nan 8.370 nan 0.000 0.479 38 D N -0.512 119.997 120.400 0.182 0.000 2.653 38 D HA -0.338 4.302 4.640 -0.000 0.000 0.199 38 D C 1.908 178.184 176.300 -0.040 0.000 1.042 38 D CA 3.306 57.422 54.000 0.193 0.000 0.876 38 D CB -1.039 39.893 40.800 0.220 0.000 1.010 38 D HN 0.423 nan 8.370 nan 0.000 0.473 39 A N -0.930 121.865 122.820 -0.042 0.000 1.969 39 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 39 A C 2.219 179.809 177.584 0.010 0.000 1.169 39 A CA 1.431 53.448 52.037 -0.033 0.000 0.635 39 A CB -0.686 18.265 19.000 -0.083 0.000 0.810 39 A HN 0.422 nan 8.150 nan 0.000 0.445 40 L N -0.488 120.720 121.223 -0.026 0.000 2.291 40 L HA -0.014 4.326 4.340 -0.000 0.000 0.214 40 L C 1.882 178.650 176.870 -0.170 0.000 1.120 40 L CA 1.254 56.105 54.840 0.019 0.000 0.799 40 L CB -0.223 41.868 42.059 0.054 0.000 0.925 40 L HN 0.315 nan 8.230 nan 0.000 0.446 41 I N -1.727 118.605 120.570 -0.397 0.000 2.339 41 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 41 I C 2.329 178.018 176.117 -0.713 0.000 1.096 41 I CA 1.099 61.919 61.300 -0.800 0.000 1.408 41 I CB -1.174 36.077 38.000 -1.248 0.000 1.092 41 I HN 0.255 nan 8.210 nan 0.000 0.423 42 Y N 2.178 122.091 120.300 -0.644 0.000 2.207 42 Y HA -0.249 4.300 4.550 -0.000 0.000 0.287 42 Y C 2.621 178.415 175.900 -0.177 0.000 1.156 42 Y CA 1.832 59.735 58.100 -0.328 0.000 1.182 42 Y CB -0.186 38.153 38.460 -0.203 0.000 0.979 42 Y HN 0.140 nan 8.280 nan 0.000 0.521 43 A N 0.105 122.894 122.820 -0.053 0.000 1.845 43 A HA -0.174 4.145 4.320 -0.000 0.000 0.215 43 A C 2.316 179.913 177.584 0.022 0.000 1.195 43 A CA 1.839 53.871 52.037 -0.009 0.000 0.616 43 A CB -1.196 17.829 19.000 0.042 0.000 0.832 43 A HN 0.508 nan 8.150 nan 0.000 0.443 44 L N 0.477 121.693 121.223 -0.011 0.000 1.989 44 L HA -0.258 4.082 4.340 -0.000 0.000 0.211 44 L C 3.134 179.933 176.870 -0.117 0.000 1.071 44 L CA 1.927 56.754 54.840 -0.022 0.000 0.749 44 L CB -0.658 41.288 42.059 -0.188 0.000 0.890 44 L HN 0.648 nan 8.230 nan 0.000 0.431 45 S N -0.113 115.407 115.700 -0.300 0.000 2.372 45 S HA -0.333 4.137 4.470 -0.000 0.000 0.227 45 S C 2.007 176.500 174.600 -0.178 0.000 1.044 45 S CA 1.635 59.705 58.200 -0.218 0.000 1.050 45 S CB -0.579 62.447 63.200 -0.291 0.000 0.901 45 S HN 0.275 nan 8.310 nan 0.000 0.447 46 R N 0.694 121.058 120.500 -0.228 0.000 2.105 46 R HA -0.091 4.249 4.340 -0.000 0.000 0.239 46 R C 2.051 178.296 176.300 -0.092 0.000 1.135 46 R CA 1.710 57.694 56.100 -0.193 0.000 0.967 46 R CB -1.376 28.813 30.300 -0.185 0.000 0.861 46 R HN 0.662 nan 8.270 nan 0.000 0.442 47 Y N 0.269 120.505 120.300 -0.106 0.000 2.145 47 Y HA -0.104 4.446 4.550 -0.000 0.000 0.286 47 Y C 1.641 177.476 175.900 -0.108 0.000 1.145 47 Y CA 1.834 59.894 58.100 -0.067 0.000 1.148 47 Y CB -0.182 38.271 38.460 -0.012 0.000 0.981 47 Y HN 0.050 nan 8.280 nan 0.000 0.507 48 L N -0.580 120.512 121.223 -0.219 0.000 2.201 48 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 48 L C 1.213 177.966 176.870 -0.195 0.000 1.105 48 L CA 0.507 55.173 54.840 -0.290 0.000 0.775 48 L CB -0.344 41.513 42.059 -0.336 0.000 0.913 48 L HN 0.202 nan 8.230 nan 0.000 0.440 49 L N -0.554 120.566 121.223 -0.172 0.000 2.728 49 L HA 0.111 4.451 4.340 -0.000 0.000 0.235 49 L C 0.350 177.124 176.870 -0.159 0.000 1.197 49 L CA 0.181 54.940 54.840 -0.135 0.000 0.992 49 L CB -0.049 41.896 42.059 -0.190 0.000 1.263 49 L HN 0.169 nan 8.230 nan 0.000 0.484 50 C N -0.138 119.041 119.300 -0.201 0.000 2.307 50 C HA 0.236 4.696 4.460 -0.000 0.000 0.340 50 C C 1.808 176.723 174.990 -0.125 0.000 1.275 50 C CA -0.621 58.291 59.018 -0.176 0.000 1.811 50 C CB 0.474 28.063 27.740 -0.252 0.000 2.372 50 C HN 0.544 nan 8.230 nan 0.000 0.531 51 Q N 2.427 122.189 119.800 -0.063 0.000 2.137 51 Q HA -0.004 4.336 4.340 -0.000 0.000 0.198 51 Q C 0.224 176.203 176.000 -0.036 0.000 0.960 51 Q CA 1.329 57.113 55.803 -0.031 0.000 0.847 51 Q CB 0.037 28.775 28.738 0.001 0.000 0.915 51 Q HN 0.824 nan 8.270 nan 0.000 0.448 52 Q N 1.245 121.023 119.800 -0.036 0.000 3.300 52 Q HA 0.300 4.640 4.340 -0.000 0.000 0.271 52 Q C -2.434 173.549 176.000 -0.028 0.000 0.926 52 Q CA -1.507 54.283 55.803 -0.022 0.000 0.788 52 Q CB 1.632 30.372 28.738 0.004 0.000 1.385 52 Q HN 0.081 nan 8.270 nan 0.000 0.424 53 P HA -0.054 nan 4.420 nan 0.000 0.269 53 P C -0.327 176.983 177.300 0.016 0.000 1.209 53 P CA 0.143 63.209 63.100 -0.055 0.000 0.776 53 P CB 1.011 32.608 31.700 -0.171 0.000 0.876 54 Q N 1.015 120.848 119.800 0.055 0.000 2.204 54 Q HA 0.302 4.642 4.340 -0.000 0.000 0.209 54 Q C 1.083 177.135 176.000 0.086 0.000 0.861 54 Q CA 0.274 56.114 55.803 0.063 0.000 0.971 54 Q CB 0.495 29.268 28.738 0.058 0.000 1.095 54 Q HN 0.863 nan 8.270 nan 0.000 0.486 55 G N 0.299 109.166 108.800 0.112 0.000 2.793 55 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.197 55 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.197 55 G C 0.641 175.535 174.900 -0.010 0.000 2.112 55 G CA -0.271 44.868 45.100 0.066 0.000 1.556 55 G HN 0.353 nan 8.290 nan 0.000 0.534 56 H N 0.611 119.753 119.070 0.120 0.000 2.855 56 H HA 0.364 4.920 4.556 -0.000 0.000 0.259 56 H C 0.849 176.286 175.328 0.182 0.000 0.972 56 H CA 1.299 57.385 56.048 0.064 0.000 1.213 56 H CB 1.363 31.162 29.762 0.062 0.000 1.451 56 H HN 0.307 nan 8.280 nan 0.000 0.484 57 K N 0.043 120.620 120.400 0.295 0.000 2.409 57 K HA 0.372 4.692 4.320 -0.000 0.000 0.252 57 K C -0.234 176.468 176.600 0.169 0.000 1.036 57 K CA -0.596 55.835 56.287 0.240 0.000 0.871 57 K CB 1.958 34.502 32.500 0.074 0.000 1.374 57 K HN -0.153 nan 8.250 nan 0.000 0.459 58 S N -0.635 115.115 115.700 0.084 0.000 2.626 58 S HA 0.047 4.517 4.470 -0.000 0.000 0.257 58 S C 1.075 175.671 174.600 -0.008 0.000 1.288 58 S CA -0.126 58.078 58.200 0.006 0.000 0.980 58 S CB 0.286 63.462 63.200 -0.039 0.000 0.975 58 S HN 0.800 nan 8.310 nan 0.000 0.577 59 C N -1.779 117.509 119.300 -0.020 0.000 2.609 59 C HA 0.611 5.071 4.460 -0.000 0.000 0.305 59 C C 1.866 176.788 174.990 -0.112 0.000 1.319 59 C CA 0.161 59.175 59.018 -0.006 0.000 1.793 59 C CB -1.093 26.690 27.740 0.072 0.000 2.260 59 C HN 1.178 nan 8.230 nan 0.000 0.535 60 G N 0.421 109.144 108.800 -0.128 0.000 2.217 60 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.246 60 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.246 60 G C 0.410 175.154 174.900 -0.260 0.000 0.990 60 G CA 0.957 45.928 45.100 -0.216 0.000 0.627 60 G HN 0.693 nan 8.290 nan 0.000 0.522 61 H N -0.001 119.056 119.070 -0.022 0.000 2.316 61 H HA 0.268 4.824 4.556 -0.000 0.000 0.314 61 H C 2.417 177.737 175.328 -0.014 0.000 1.057 61 H CA 0.680 56.719 56.048 -0.016 0.000 1.402 61 H CB -0.607 29.147 29.762 -0.013 0.000 1.443 61 H HN 0.990 nan 8.280 nan 0.000 0.559 62 C N 2.493 121.866 119.300 0.120 0.000 2.547 62 C HA -0.170 4.290 4.460 -0.000 0.000 0.387 62 C C 2.042 177.058 174.990 0.043 0.000 1.349 62 C CA -0.285 58.768 59.018 0.059 0.000 1.626 62 C CB 0.333 28.089 27.740 0.027 0.000 2.579 62 C HN 0.625 nan 8.230 nan 0.000 0.594 63 R N 2.779 123.307 120.500 0.047 0.000 2.134 63 R HA -0.113 4.227 4.340 -0.000 0.000 0.248 63 R C 2.428 178.779 176.300 0.086 0.000 1.143 63 R CA 2.339 58.476 56.100 0.062 0.000 0.957 63 R CB -0.929 29.410 30.300 0.064 0.000 0.867 63 R HN 1.006 nan 8.270 nan 0.000 0.441 64 G N 0.357 109.201 108.800 0.074 0.000 2.511 64 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.216 64 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.216 64 G C 1.540 176.373 174.900 -0.112 0.000 1.218 64 G CA 1.022 46.120 45.100 -0.004 0.000 0.788 64 G HN 0.400 nan 8.290 nan 0.000 0.560 65 C N -0.041 119.209 119.300 -0.083 0.000 2.391 65 C HA -0.114 4.346 4.460 -0.000 0.000 0.276 65 C C 2.859 177.807 174.990 -0.070 0.000 1.217 65 C CA 1.474 60.438 59.018 -0.090 0.000 1.766 65 C CB -0.845 26.851 27.740 -0.073 0.000 2.046 65 C HN 0.646 nan 8.230 nan 0.000 0.475 66 Q N -0.250 119.532 119.800 -0.031 0.000 2.020 66 Q HA -0.021 4.319 4.340 -0.000 0.000 0.198 66 Q C 1.042 177.039 176.000 -0.005 0.000 0.974 66 Q CA 0.859 56.654 55.803 -0.014 0.000 0.829 66 Q CB -0.114 28.632 28.738 0.014 0.000 0.894 66 Q HN 0.599 nan 8.270 nan 0.000 0.433 70 A N 0.501 123.304 122.820 -0.027 0.000 1.978 70 A HA 0.249 4.569 4.320 -0.000 0.000 0.220 70 A C 1.498 179.067 177.584 -0.026 0.000 1.170 70 A CA 3.136 55.162 52.037 -0.018 0.000 0.636 70 A CB -0.407 18.591 19.000 -0.003 0.000 0.810 70 A HN 0.831 nan 8.150 nan 0.000 0.448 71 G N -2.735 106.039 108.800 -0.044 0.000 3.597 71 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.202 71 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.202 71 G C 0.478 175.332 174.900 -0.078 0.000 1.702 71 G CA 0.143 45.203 45.100 -0.067 0.000 1.354 71 G HN 0.794 nan 8.290 nan 0.000 0.609 72 T N 2.113 116.653 114.554 -0.023 0.000 2.888 72 T HA 0.536 4.886 4.350 -0.000 0.000 0.301 72 T C -0.134 174.599 174.700 0.054 0.000 1.001 72 T CA 1.124 63.226 62.100 0.004 0.000 1.147 72 T CB 1.121 69.996 68.868 0.011 0.000 0.931 72 T HN 0.755 nan 8.240 nan 0.000 0.541 73 H N 2.279 121.302 119.070 -0.079 0.000 2.977 73 H HA 0.443 4.999 4.556 -0.000 0.000 0.350 73 H C -2.227 173.054 175.328 -0.079 0.000 1.238 73 H CA -1.827 54.177 56.048 -0.073 0.000 1.124 73 H CB 1.778 31.489 29.762 -0.085 0.000 1.866 73 H HN 0.269 nan 8.280 nan 0.000 0.550 74 P HA 0.189 nan 4.420 nan 0.000 0.255 74 P C -0.496 176.627 177.300 -0.295 0.000 1.248 74 P CA 0.544 63.443 63.100 -0.335 0.000 0.807 74 P CB 0.683 32.186 31.700 -0.328 0.000 1.150 75 D N -2.898 117.346 120.400 -0.259 0.000 2.539 75 D HA 0.058 4.698 4.640 -0.000 0.000 0.232 75 D C -0.599 175.458 176.300 -0.405 0.000 1.256 75 D CA -0.154 53.682 54.000 -0.273 0.000 0.810 75 D CB 0.399 41.227 40.800 0.047 0.000 1.090 75 D HN 0.139 nan 8.370 nan 0.000 0.519 76 Y N 1.928 121.951 120.300 -0.461 0.000 2.491 76 Y HA 0.298 4.848 4.550 -0.000 0.000 0.334 76 Y C -1.403 174.292 175.900 -0.341 0.000 0.969 76 Y CA -0.926 57.012 58.100 -0.269 0.000 1.241 76 Y CB -0.247 38.173 38.460 -0.066 0.000 1.105 76 Y HN -0.219 nan 8.280 nan 0.000 0.503 77 Y N 2.902 123.272 120.300 0.116 0.000 2.330 77 Y HA 0.450 5.000 4.550 -0.000 0.000 0.336 77 Y C 0.396 176.342 175.900 0.077 0.000 1.036 77 Y CA -1.011 57.157 58.100 0.114 0.000 1.125 77 Y CB 1.610 40.091 38.460 0.035 0.000 1.194 77 Y HN 0.371 nan 8.280 nan 0.000 0.469 78 T N 5.389 120.107 114.554 0.273 0.000 2.853 78 T HA 0.294 4.644 4.350 -0.000 0.000 0.317 78 T C -0.227 174.517 174.700 0.073 0.000 1.059 78 T CA -0.501 61.697 62.100 0.163 0.000 0.954 78 T CB -0.187 68.808 68.868 0.213 0.000 0.994 78 T HN 0.348 nan 8.240 nan 0.000 0.479 79 L N 3.955 125.197 121.223 0.032 0.000 2.480 79 L HA 0.440 4.780 4.340 -0.000 0.000 0.243 79 L C 1.090 177.931 176.870 -0.048 0.000 1.315 79 L CA -0.042 54.808 54.840 0.016 0.000 1.231 79 L CB -0.851 41.240 42.059 0.053 0.000 1.444 79 L HN 0.640 nan 8.230 nan 0.000 0.409 80 A N 2.517 125.294 122.820 -0.072 0.000 2.292 80 A HA 0.625 4.945 4.320 -0.000 0.000 0.265 80 A C -2.150 175.408 177.584 -0.044 0.000 1.133 80 A CA -0.824 51.155 52.037 -0.098 0.000 0.807 80 A CB -0.366 18.575 19.000 -0.098 0.000 1.102 80 A HN 0.323 nan 8.150 nan 0.000 0.502 81 P HA 0.185 nan 4.420 nan 0.000 0.285 81 P C -0.857 176.438 177.300 -0.008 0.000 1.259 81 P CA -0.308 62.782 63.100 -0.016 0.000 0.794 81 P CB 0.493 32.184 31.700 -0.015 0.000 0.940 82 E N 1.491 121.691 120.200 -0.000 0.000 2.966 82 E HA -0.165 4.185 4.350 -0.000 0.000 0.254 82 E C 0.302 176.904 176.600 0.003 0.000 0.923 82 E CA 0.498 56.901 56.400 0.004 0.000 0.960 82 E CB 0.072 29.776 29.700 0.006 0.000 0.901 82 E HN 0.224 nan 8.360 nan 0.000 0.525 83 K N 2.735 123.138 120.400 0.005 0.000 2.253 83 K HA -0.022 4.298 4.320 -0.000 0.000 0.273 83 K C 0.553 177.157 176.600 0.006 0.000 1.118 83 K CA 1.182 57.472 56.287 0.005 0.000 1.100 83 K CB -0.445 32.060 32.500 0.008 0.000 0.932 83 K HN 0.664 nan 8.250 nan 0.000 0.433 84 G N 3.574 112.377 108.800 0.005 0.000 2.650 84 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.193 84 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.193 84 G C -0.411 174.492 174.900 0.005 0.000 2.403 84 G CA -0.281 44.822 45.100 0.006 0.000 1.493 84 G HN 0.511 nan 8.290 nan 0.000 0.459 85 K N 0.642 121.044 120.400 0.005 0.000 2.244 85 K HA 0.362 4.682 4.320 -0.000 0.000 0.242 85 K C -0.090 176.512 176.600 0.003 0.000 1.082 85 K CA 0.506 56.795 56.287 0.004 0.000 0.841 85 K CB 0.123 32.626 32.500 0.004 0.000 1.129 85 K HN 0.276 nan 8.250 nan 0.000 0.516 86 N N 0.796 119.498 118.700 0.003 0.000 2.553 86 N HA 0.086 4.826 4.740 -0.000 0.000 0.298 86 N C -1.185 174.327 175.510 0.003 0.000 1.596 86 N CA -0.028 53.023 53.050 0.003 0.000 0.910 86 N CB 1.011 39.500 38.487 0.003 0.000 1.336 86 N HN 0.661 nan 8.380 nan 0.000 0.497 87 T N -2.822 111.734 114.554 0.004 0.000 2.821 87 T HA 0.527 4.877 4.350 -0.000 0.000 0.306 87 T C -0.956 173.747 174.700 0.005 0.000 1.313 87 T CA -0.779 61.324 62.100 0.005 0.000 1.012 87 T CB 1.972 70.844 68.868 0.006 0.000 1.298 87 T HN 0.024 nan 8.240 nan 0.000 0.502 88 L N 1.130 122.357 121.223 0.008 0.000 2.317 88 L HA 0.800 5.140 4.340 -0.000 0.000 0.281 88 L C 0.556 177.433 176.870 0.012 0.000 1.024 88 L CA -0.498 54.347 54.840 0.009 0.000 0.810 88 L CB 1.128 43.194 42.059 0.012 0.000 1.240 88 L HN 1.094 nan 8.230 nan 0.000 0.427 89 G N 2.453 111.260 108.800 0.012 0.000 2.451 89 G HA2 0.398 4.358 3.960 -0.000 0.000 0.303 89 G HA3 0.398 4.358 3.960 -0.000 0.000 0.303 89 G C 0.753 175.660 174.900 0.013 0.000 1.166 89 G CA -0.544 44.562 45.100 0.011 0.000 0.884 89 G HN 0.550 nan 8.290 nan 0.000 0.514 90 V N 1.249 121.170 119.914 0.011 0.000 2.469 90 V HA -0.181 3.939 4.120 -0.000 0.000 0.251 90 V C 2.530 178.630 176.094 0.010 0.000 1.064 90 V CA 2.312 64.618 62.300 0.010 0.000 1.066 90 V CB -0.663 31.165 31.823 0.007 0.000 0.667 90 V HN 0.868 nan 8.190 nan 0.000 0.461 91 D N 1.906 122.312 120.400 0.009 0.000 2.088 91 D HA -0.230 4.410 4.640 -0.000 0.000 0.196 91 D C 2.220 178.525 176.300 0.009 0.000 0.983 91 D CA 1.614 55.619 54.000 0.007 0.000 0.846 91 D CB -0.780 40.025 40.800 0.007 0.000 0.992 91 D HN 0.378 nan 8.370 nan 0.000 0.448 92 A N 1.094 123.922 122.820 0.013 0.000 1.957 92 A HA -0.279 4.041 4.320 -0.000 0.000 0.224 92 A C 2.739 180.332 177.584 0.015 0.000 1.287 92 A CA 3.604 55.651 52.037 0.017 0.000 0.682 92 A CB -1.328 17.684 19.000 0.020 0.000 0.833 92 A HN 0.295 nan 8.150 nan 0.000 0.482 93 V N -0.491 119.434 119.914 0.019 0.000 2.244 93 V HA -0.258 3.862 4.120 -0.000 0.000 0.244 93 V C 2.435 178.534 176.094 0.009 0.000 1.042 93 V CA 1.971 64.285 62.300 0.025 0.000 1.006 93 V CB -1.082 30.762 31.823 0.035 0.000 0.641 93 V HN 0.535 nan 8.190 nan 0.000 0.446 94 R N 1.064 121.567 120.500 0.005 0.000 2.170 94 R HA -0.232 4.107 4.340 -0.000 0.000 0.242 94 R C 2.281 178.572 176.300 -0.016 0.000 1.145 94 R CA 1.898 57.996 56.100 -0.003 0.000 0.984 94 R CB -0.425 29.874 30.300 -0.002 0.000 0.869 94 R HN 0.895 nan 8.270 nan 0.000 0.455 95 E N 0.133 120.322 120.200 -0.018 0.000 2.230 95 E HA -0.038 4.312 4.350 -0.000 0.000 0.192 95 E C 1.611 178.171 176.600 -0.067 0.000 0.987 95 E CA 0.658 57.041 56.400 -0.029 0.000 0.841 95 E CB -0.024 29.669 29.700 -0.013 0.000 0.783 95 E HN 0.046 nan 8.360 nan 0.000 0.481 96 V N 1.599 121.465 119.914 -0.080 0.000 3.129 96 V HA -0.104 4.015 4.120 -0.000 0.000 0.259 96 V C 1.961 177.940 176.094 -0.192 0.000 1.116 96 V CA 1.636 63.823 62.300 -0.188 0.000 1.127 96 V CB -0.157 31.585 31.823 -0.134 0.000 0.742 96 V HN 0.349 nan 8.190 nan 0.000 0.474 97 T N 0.341 114.848 114.554 -0.078 0.000 2.612 97 T HA -0.140 4.210 4.350 -0.000 0.000 0.259 97 T C 1.839 176.504 174.700 -0.057 0.000 1.065 97 T CA 1.526 63.608 62.100 -0.031 0.000 1.167 97 T CB -0.233 68.633 68.868 -0.003 0.000 0.863 97 T HN 0.535 nan 8.240 nan 0.000 0.407 98 E N 1.461 121.629 120.200 -0.053 0.000 2.160 98 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 98 E C 2.001 178.554 176.600 -0.079 0.000 0.991 98 E CA 0.800 57.170 56.400 -0.050 0.000 0.810 98 E CB -0.331 29.347 29.700 -0.038 0.000 0.742 98 E HN 0.432 nan 8.360 nan 0.000 0.466 99 K N 0.735 121.060 120.400 -0.125 0.000 2.520 99 K HA -0.106 4.214 4.320 -0.000 0.000 0.197 99 K C 1.724 178.206 176.600 -0.197 0.000 1.044 99 K CA 0.490 56.673 56.287 -0.173 0.000 0.938 99 K CB 0.043 32.378 32.500 -0.275 0.000 0.767 99 K HN 0.130 nan 8.250 nan 0.000 0.481 100 L N -1.328 119.801 121.223 -0.158 0.000 2.609 100 L HA 0.068 4.408 4.340 -0.000 0.000 0.230 100 L C 1.352 178.201 176.870 -0.036 0.000 1.064 100 L CA 0.103 54.886 54.840 -0.094 0.000 0.873 100 L CB -0.122 41.886 42.059 -0.085 0.000 1.139 100 L HN 0.125 nan 8.230 nan 0.000 0.490 101 N N 0.176 118.855 118.700 -0.035 0.000 2.417 101 N HA -0.117 4.623 4.740 -0.000 0.000 0.187 101 N C 0.080 175.590 175.510 -0.001 0.000 1.027 101 N CA 0.550 53.592 53.050 -0.013 0.000 0.891 101 N CB 0.157 38.635 38.487 -0.015 0.000 0.956 101 N HN 0.318 nan 8.380 nan 0.000 0.442 102 E N 1.261 121.439 120.200 -0.036 0.000 2.231 102 E HA 0.071 4.421 4.350 -0.000 0.000 0.277 102 E C -0.033 176.511 176.600 -0.093 0.000 0.999 102 E CA -0.439 55.903 56.400 -0.097 0.000 0.827 102 E CB 0.763 30.349 29.700 -0.189 0.000 1.101 102 E HN 0.297 nan 8.360 nan 0.000 0.393 103 H N 0.065 119.137 119.070 0.003 0.000 2.983 103 H HA 0.098 4.654 4.556 -0.000 0.000 0.361 103 H C -0.011 175.328 175.328 0.018 0.000 1.145 103 H CA -0.142 55.909 56.048 0.005 0.000 1.404 103 H CB -0.020 29.742 29.762 -0.001 0.000 1.356 103 H HN 0.469 nan 8.280 nan 0.000 0.612 104 A N 2.443 125.337 122.820 0.123 0.000 2.522 104 A HA 0.021 4.341 4.320 -0.000 0.000 0.256 104 A C 1.526 179.138 177.584 0.047 0.000 1.086 104 A CA -0.297 51.782 52.037 0.071 0.000 0.763 104 A CB -0.132 18.913 19.000 0.074 0.000 1.024 104 A HN 0.802 nan 8.150 nan 0.000 0.502 105 R N 1.636 122.132 120.500 -0.006 0.000 2.127 105 R HA -0.150 4.190 4.340 -0.000 0.000 0.238 105 R C 0.541 176.825 176.300 -0.025 0.000 1.134 105 R CA 1.379 57.460 56.100 -0.032 0.000 0.975 105 R CB -0.262 29.991 30.300 -0.078 0.000 0.865 105 R HN 0.664 nan 8.270 nan 0.000 0.447 106 L N -0.632 120.574 121.223 -0.028 0.000 2.640 106 L HA 0.256 4.596 4.340 -0.000 0.000 0.230 106 L C 0.497 177.388 176.870 0.034 0.000 1.123 106 L CA 0.254 55.093 54.840 -0.003 0.000 0.900 106 L CB 0.611 42.676 42.059 0.009 0.000 1.146 106 L HN 0.243 nan 8.230 nan 0.000 0.484 107 G N -0.099 108.730 108.800 0.048 0.000 2.330 107 G HA2 0.073 4.033 3.960 -0.000 0.000 0.239 107 G HA3 0.073 4.033 3.960 -0.000 0.000 0.239 107 G C 0.449 175.380 174.900 0.052 0.000 0.818 107 G CA 0.295 45.429 45.100 0.056 0.000 1.189 107 G HN 0.676 nan 8.290 nan 0.000 0.337 108 G N 0.379 109.216 108.800 0.061 0.000 2.680 108 G HA2 0.778 4.738 3.960 -0.000 0.000 0.092 108 G HA3 0.778 4.738 3.960 -0.000 0.000 0.092 108 G C -0.133 174.818 174.900 0.084 0.000 1.097 108 G CA 1.059 46.200 45.100 0.067 0.000 1.368 108 G HN 2.200 nan 8.290 nan 0.000 0.619 109 A N 0.023 122.916 122.820 0.122 0.000 2.355 109 A HA 0.840 5.160 4.320 -0.000 0.000 0.317 109 A C -0.674 177.007 177.584 0.163 0.000 1.094 109 A CA -0.333 51.804 52.037 0.168 0.000 0.764 109 A CB 1.592 20.814 19.000 0.369 0.000 1.230 109 A HN 0.457 nan 8.150 nan 0.000 0.448 110 K N 0.059 120.528 120.400 0.116 0.000 2.095 110 K HA 0.693 5.013 4.320 -0.000 0.000 0.252 110 K C -0.490 176.183 176.600 0.121 0.000 0.977 110 K CA -0.482 55.881 56.287 0.127 0.000 0.900 110 K CB 1.936 34.520 32.500 0.139 0.000 1.060 110 K HN 0.853 nan 8.250 nan 0.000 0.449 111 V N -1.889 118.080 119.914 0.091 0.000 2.808 111 V HA 0.702 4.822 4.120 -0.000 0.000 0.308 111 V C -1.000 175.083 176.094 -0.018 0.000 1.099 111 V CA -0.926 61.394 62.300 0.034 0.000 0.920 111 V CB 1.763 33.617 31.823 0.052 0.000 1.014 111 V HN 0.392 nan 8.190 nan 0.000 0.425 112 V N 3.645 123.506 119.914 -0.089 0.000 2.680 112 V HA 0.706 4.826 4.120 -0.000 0.000 0.309 112 V C -1.124 175.100 176.094 0.217 0.000 1.052 112 V CA -0.287 62.005 62.300 -0.014 0.000 0.908 112 V CB 2.146 33.819 31.823 -0.250 0.000 1.001 112 V HN 1.095 nan 8.190 nan 0.000 0.431 113 W N 4.299 125.602 121.300 0.005 0.000 2.900 113 W HA 0.759 5.419 4.660 -0.000 0.000 0.336 113 W C -1.657 174.934 176.519 0.119 0.000 1.064 113 W CA -1.146 56.250 57.345 0.084 0.000 1.237 113 W CB 1.629 31.078 29.460 -0.018 0.000 1.391 113 W HN 0.363 nan 8.180 nan 0.000 0.468 114 V N 6.421 126.448 119.914 0.190 0.000 2.435 114 V HA 0.260 4.380 4.120 -0.000 0.000 0.290 114 V C 0.943 176.880 176.094 -0.261 0.000 1.030 114 V CA -0.170 62.096 62.300 -0.058 0.000 0.881 114 V CB 1.406 33.309 31.823 0.134 0.000 0.983 114 V HN 0.718 nan 8.190 nan 0.000 0.445 115 T N 2.103 116.440 114.554 -0.363 0.000 2.580 115 T HA -0.162 4.188 4.350 -0.000 0.000 0.265 115 T C 0.724 175.410 174.700 -0.024 0.000 1.063 115 T CA 2.160 64.089 62.100 -0.284 0.000 1.170 115 T CB -0.110 68.636 68.868 -0.204 0.000 0.863 115 T HN 0.821 nan 8.240 nan 0.000 0.418 116 D N -0.473 119.932 120.400 0.008 0.000 2.934 116 D HA 0.496 5.136 4.640 -0.000 0.000 0.249 116 D C 0.950 177.288 176.300 0.063 0.000 1.293 116 D CA 0.241 54.279 54.000 0.064 0.000 0.812 116 D CB -0.228 40.603 40.800 0.052 0.000 1.439 116 D HN 0.157 nan 8.370 nan 0.000 0.555 117 A N 1.915 124.786 122.820 0.086 0.000 2.110 117 A HA -0.241 4.079 4.320 -0.000 0.000 0.226 117 A C 2.000 179.620 177.584 0.060 0.000 1.218 117 A CA 2.197 54.282 52.037 0.081 0.000 0.689 117 A CB -0.634 18.430 19.000 0.106 0.000 0.824 117 A HN 0.767 nan 8.150 nan 0.000 0.496 118 A N -1.404 121.451 122.820 0.058 0.000 2.268 118 A HA 0.469 4.789 4.320 -0.000 0.000 0.221 118 A C 1.067 178.670 177.584 0.032 0.000 1.287 118 A CA 0.565 52.628 52.037 0.044 0.000 0.902 118 A CB -0.470 18.557 19.000 0.045 0.000 0.877 118 A HN 0.512 nan 8.150 nan 0.000 0.487 119 L N -0.109 121.133 121.223 0.030 0.000 3.267 119 L HA 0.315 4.654 4.340 -0.000 0.000 0.289 119 L C -0.466 176.415 176.870 0.018 0.000 1.260 119 L CA -0.161 54.691 54.840 0.020 0.000 1.034 119 L CB 0.082 42.150 42.059 0.015 0.000 1.413 119 L HN 0.479 nan 8.230 nan 0.000 0.594 120 L N -3.866 117.370 121.223 0.022 0.000 2.322 120 L HA 0.729 5.068 4.340 -0.000 0.000 0.269 120 L C 0.139 177.019 176.870 0.017 0.000 1.012 120 L CA -0.657 54.195 54.840 0.020 0.000 0.815 120 L CB 1.149 43.225 42.059 0.027 0.000 1.295 120 L HN -0.231 nan 8.230 nan 0.000 0.438 121 T N 0.142 114.705 114.554 0.014 0.000 2.913 121 T HA 0.059 4.409 4.350 -0.000 0.000 0.297 121 T C 0.752 175.458 174.700 0.010 0.000 1.029 121 T CA -0.149 61.957 62.100 0.011 0.000 1.104 121 T CB 0.706 69.579 68.868 0.009 0.000 0.964 121 T HN 0.684 nan 8.240 nan 0.000 0.532 122 D N 1.971 122.376 120.400 0.008 0.000 2.220 122 D HA -0.205 4.435 4.640 -0.000 0.000 0.198 122 D C 2.033 178.336 176.300 0.006 0.000 1.001 122 D CA 1.482 55.486 54.000 0.007 0.000 0.875 122 D CB -0.021 40.782 40.800 0.005 0.000 0.921 122 D HN 0.631 nan 8.370 nan 0.000 0.454 123 A N 1.288 124.112 122.820 0.006 0.000 1.854 123 A HA 0.089 4.409 4.320 -0.000 0.000 0.214 123 A C 2.418 180.006 177.584 0.007 0.000 1.192 123 A CA 1.822 53.863 52.037 0.005 0.000 0.611 123 A CB -0.772 18.231 19.000 0.005 0.000 0.832 123 A HN 0.220 nan 8.150 nan 0.000 0.442 124 A N -0.122 122.704 122.820 0.010 0.000 2.032 124 A HA 0.089 4.409 4.320 -0.000 0.000 0.221 124 A C 2.339 179.933 177.584 0.016 0.000 1.165 124 A CA 2.261 54.306 52.037 0.014 0.000 0.645 124 A CB -0.896 18.114 19.000 0.017 0.000 0.807 124 A HN 0.960 nan 8.150 nan 0.000 0.453 125 A N 0.512 123.340 122.820 0.014 0.000 1.824 125 A HA -0.118 4.202 4.320 -0.000 0.000 0.215 125 A C 1.757 179.344 177.584 0.005 0.000 1.244 125 A CA 1.618 53.663 52.037 0.013 0.000 0.604 125 A CB -0.983 18.024 19.000 0.013 0.000 0.900 125 A HN 0.518 nan 8.150 nan 0.000 0.455 126 N N 0.849 119.550 118.700 0.002 0.000 2.089 126 N HA -0.264 4.476 4.740 -0.000 0.000 0.198 126 N C 1.687 177.193 175.510 -0.007 0.000 1.017 126 N CA 2.214 55.261 53.050 -0.004 0.000 0.880 126 N CB -0.579 37.907 38.487 -0.003 0.000 1.042 126 N HN 0.552 nan 8.380 nan 0.000 0.446 127 A N 0.222 123.041 122.820 -0.002 0.000 1.958 127 A HA -0.182 4.138 4.320 -0.000 0.000 0.221 127 A C 2.086 179.667 177.584 -0.006 0.000 1.178 127 A CA 1.417 53.453 52.037 -0.002 0.000 0.642 127 A CB -0.759 18.244 19.000 0.005 0.000 0.816 127 A HN 0.279 nan 8.150 nan 0.000 0.453 128 L N -0.962 120.258 121.223 -0.005 0.000 1.982 128 L HA -0.051 4.289 4.340 -0.000 0.000 0.206 128 L C 2.236 179.069 176.870 -0.062 0.000 1.078 128 L CA 2.171 56.999 54.840 -0.019 0.000 0.749 128 L CB -1.035 41.022 42.059 -0.003 0.000 0.894 128 L HN 0.351 nan 8.230 nan 0.000 0.436 129 L N 0.409 121.600 121.223 -0.053 0.000 2.058 129 L HA -0.331 4.009 4.340 -0.000 0.000 0.226 129 L C 2.400 179.231 176.870 -0.066 0.000 1.089 129 L CA 2.189 56.992 54.840 -0.061 0.000 0.799 129 L CB -0.947 41.092 42.059 -0.032 0.000 0.900 129 L HN 0.337 nan 8.230 nan 0.000 0.442 130 K N -0.913 119.459 120.400 -0.046 0.000 2.286 130 K HA -0.121 4.199 4.320 -0.000 0.000 0.203 130 K C 1.875 178.442 176.600 -0.055 0.000 1.045 130 K CA 1.750 58.013 56.287 -0.041 0.000 0.935 130 K CB -1.258 31.226 32.500 -0.027 0.000 0.737 130 K HN 0.551 nan 8.250 nan 0.000 0.460 131 T N 1.437 115.944 114.554 -0.078 0.000 2.937 131 T HA 0.065 4.415 4.350 -0.000 0.000 0.260 131 T C 2.050 176.650 174.700 -0.167 0.000 1.051 131 T CA 0.517 62.559 62.100 -0.096 0.000 1.141 131 T CB -0.078 68.735 68.868 -0.091 0.000 0.879 131 T HN 0.070 nan 8.240 nan 0.000 0.459 132 L N 0.671 121.767 121.223 -0.212 0.000 2.313 132 L HA 0.068 4.407 4.340 -0.000 0.000 0.214 132 L C 2.551 179.377 176.870 -0.073 0.000 1.119 132 L CA 0.985 55.708 54.840 -0.196 0.000 0.809 132 L CB -0.441 41.497 42.059 -0.201 0.000 0.933 132 L HN 0.287 nan 8.230 nan 0.000 0.449 133 E N -0.218 119.943 120.200 -0.065 0.000 2.076 133 E HA -0.064 4.286 4.350 -0.000 0.000 0.190 133 E C 0.484 177.050 176.600 -0.058 0.000 0.979 133 E CA 0.580 56.956 56.400 -0.039 0.000 0.807 133 E CB 0.261 29.942 29.700 -0.032 0.000 0.761 133 E HN 0.271 nan 8.360 nan 0.000 0.454 134 E N 1.836 121.993 120.200 -0.070 0.000 2.261 134 E HA 0.154 4.504 4.350 -0.000 0.000 0.239 134 E C -2.415 174.127 176.600 -0.098 0.000 0.991 134 E CA -1.886 54.468 56.400 -0.076 0.000 0.847 134 E CB 1.066 30.735 29.700 -0.053 0.000 1.223 134 E HN 0.160 nan 8.360 nan 0.000 0.446 135 P HA 0.177 nan 4.420 nan 0.000 0.271 135 P C -2.480 174.732 177.300 -0.146 0.000 1.233 135 P CA -1.421 61.564 63.100 -0.193 0.000 0.764 135 P CB 0.158 31.586 31.700 -0.453 0.000 0.825 136 P HA 0.146 nan 4.420 nan 0.000 0.264 136 P C 0.235 177.471 177.300 -0.106 0.000 1.537 136 P CA 0.204 63.275 63.100 -0.050 0.000 1.189 136 P CB -0.446 31.264 31.700 0.017 0.000 1.687 137 A N 4.065 126.806 122.820 -0.132 0.000 2.412 137 A HA -0.246 4.073 4.320 -0.000 0.000 0.275 137 A C 0.795 178.259 177.584 -0.200 0.000 1.184 137 A CA 0.562 52.505 52.037 -0.155 0.000 1.268 137 A CB -0.704 18.240 19.000 -0.093 0.000 0.838 137 A HN 0.692 nan 8.150 nan 0.000 0.375 138 E N 0.613 120.647 120.200 -0.276 0.000 2.023 138 E HA -0.203 4.146 4.350 -0.000 0.000 0.164 138 E C 0.135 176.476 176.600 -0.431 0.000 1.456 138 E CA 1.169 57.356 56.400 -0.355 0.000 0.617 138 E CB -1.404 28.224 29.700 -0.120 0.000 1.042 138 E HN 0.727 nan 8.360 nan 0.000 0.301 139 T N 0.074 114.205 114.554 -0.705 0.000 2.883 139 T HA 0.621 4.971 4.350 -0.000 0.000 0.296 139 T C -1.165 173.045 174.700 -0.818 0.000 1.117 139 T CA -0.759 61.030 62.100 -0.518 0.000 1.006 139 T CB 1.040 69.787 68.868 -0.203 0.000 1.191 139 T HN 0.311 nan 8.240 nan 0.000 0.508 140 W N 1.157 122.389 121.300 -0.113 0.000 2.900 140 W HA 0.689 5.349 4.660 -0.000 0.000 0.336 140 W C -1.351 174.949 176.519 -0.365 0.000 1.064 140 W CA -0.802 56.425 57.345 -0.197 0.000 1.237 140 W CB 0.970 30.250 29.460 -0.299 0.000 1.391 140 W HN 0.438 nan 8.180 nan 0.000 0.468 141 F N 2.230 122.115 119.950 -0.109 0.000 2.470 141 F HA 0.721 5.247 4.527 -0.000 0.000 0.329 141 F C -0.428 175.167 175.800 -0.342 0.000 1.072 141 F CA -1.126 56.824 58.000 -0.083 0.000 0.989 141 F CB 1.115 40.127 39.000 0.019 0.000 1.193 141 F HN -0.014 nan 8.300 nan 0.000 0.481 142 F N 3.297 123.473 119.950 0.377 0.000 2.730 142 F HA 0.426 4.953 4.527 -0.000 0.000 0.335 142 F C -1.223 174.799 175.800 0.369 0.000 1.212 142 F CA -0.851 57.331 58.000 0.303 0.000 1.016 142 F CB 1.193 40.292 39.000 0.165 0.000 1.290 142 F HN -0.012 nan 8.300 nan 0.000 0.495 143 L N 2.901 124.411 121.223 0.478 0.000 2.334 143 L HA 0.921 5.261 4.340 -0.000 0.000 0.273 143 L C -0.188 176.896 176.870 0.357 0.000 1.013 143 L CA -0.892 54.176 54.840 0.379 0.000 0.816 143 L CB 1.543 43.759 42.059 0.262 0.000 1.278 143 L HN 0.680 nan 8.230 nan 0.000 0.431 144 A N 1.549 124.564 122.820 0.325 0.000 2.449 144 A HA 0.891 5.211 4.320 -0.000 0.000 0.302 144 A C -0.568 177.140 177.584 0.208 0.000 1.048 144 A CA -0.319 51.889 52.037 0.286 0.000 0.708 144 A CB 1.893 21.111 19.000 0.365 0.000 1.274 144 A HN 0.693 nan 8.150 nan 0.000 0.410 145 T N 0.353 115.009 114.554 0.170 0.000 2.843 145 T HA 0.415 4.765 4.350 -0.000 0.000 0.302 145 T C 1.063 175.833 174.700 0.118 0.000 1.232 145 T CA -0.597 61.581 62.100 0.129 0.000 1.009 145 T CB 1.992 70.925 68.868 0.109 0.000 1.254 145 T HN 0.715 nan 8.240 nan 0.000 0.504 146 R N 0.212 120.769 120.500 0.094 0.000 2.080 146 R HA 0.175 4.515 4.340 -0.000 0.000 0.222 146 R C 0.002 176.354 176.300 0.087 0.000 1.107 146 R CA 1.012 57.164 56.100 0.086 0.000 0.980 146 R CB 0.263 30.602 30.300 0.065 0.000 0.879 146 R HN 0.493 nan 8.270 nan 0.000 0.439 147 E N 0.531 120.774 120.200 0.072 0.000 2.207 147 E HA 0.194 4.544 4.350 -0.000 0.000 0.250 147 E C -2.006 174.629 176.600 0.059 0.000 0.890 147 E CA -2.390 54.047 56.400 0.061 0.000 0.749 147 E CB 1.966 31.689 29.700 0.039 0.000 1.193 147 E HN 0.072 nan 8.360 nan 0.000 0.423 148 P HA -0.177 nan 4.420 nan 0.000 0.226 148 P C 0.922 178.244 177.300 0.038 0.000 1.153 148 P CA 0.780 63.916 63.100 0.060 0.000 0.777 148 P CB 0.520 32.260 31.700 0.067 0.000 0.794 149 E N 1.512 121.729 120.200 0.027 0.000 2.051 149 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 149 E C 1.627 178.236 176.600 0.015 0.000 0.991 149 E CA 0.841 57.249 56.400 0.014 0.000 0.799 149 E CB -0.305 29.399 29.700 0.006 0.000 0.748 149 E HN 0.142 nan 8.360 nan 0.000 0.449 150 R N 0.277 120.788 120.500 0.018 0.000 2.362 150 R HA 0.024 4.364 4.340 -0.000 0.000 0.204 150 R C -0.249 176.064 176.300 0.021 0.000 1.088 150 R CA -0.134 55.976 56.100 0.016 0.000 1.121 150 R CB -0.292 30.018 30.300 0.017 0.000 0.954 150 R HN 0.104 nan 8.270 nan 0.000 0.478 151 L N 0.736 121.974 121.223 0.024 0.000 2.313 151 L HA 0.270 4.610 4.340 -0.000 0.000 0.283 151 L C -0.376 176.506 176.870 0.020 0.000 1.013 151 L CA -1.084 53.772 54.840 0.028 0.000 0.816 151 L CB 1.391 43.474 42.059 0.040 0.000 1.236 151 L HN 0.006 nan 8.230 nan 0.000 0.419 152 L N 5.272 126.505 121.223 0.017 0.000 2.776 152 L HA -0.166 4.174 4.340 -0.000 0.000 0.283 152 L C 1.738 178.614 176.870 0.010 0.000 1.194 152 L CA 0.649 55.495 54.840 0.011 0.000 0.947 152 L CB 0.479 42.544 42.059 0.009 0.000 1.255 152 L HN 1.011 nan 8.230 nan 0.000 0.481 153 A N 3.425 126.249 122.820 0.006 0.000 1.881 153 A HA -0.323 3.997 4.320 -0.000 0.000 0.219 153 A C 2.301 179.887 177.584 0.004 0.000 1.215 153 A CA 2.654 54.693 52.037 0.004 0.000 0.648 153 A CB -0.962 18.039 19.000 0.002 0.000 0.832 153 A HN 0.876 nan 8.150 nan 0.000 0.455 154 T N -1.104 113.452 114.554 0.003 0.000 2.737 154 T HA -0.190 4.160 4.350 -0.000 0.000 0.269 154 T C 1.750 176.452 174.700 0.002 0.000 1.040 154 T CA 1.773 63.874 62.100 0.002 0.000 1.142 154 T CB -0.459 68.409 68.868 0.000 0.000 0.861 154 T HN 0.374 nan 8.240 nan 0.000 0.456 155 L N 0.747 121.973 121.223 0.003 0.000 1.950 155 L HA 0.039 4.379 4.340 -0.000 0.000 0.210 155 L C 2.874 179.748 176.870 0.006 0.000 1.079 155 L CA 2.095 56.937 54.840 0.003 0.000 0.754 155 L CB -0.716 41.348 42.059 0.008 0.000 0.889 155 L HN 0.300 nan 8.230 nan 0.000 0.433 156 R N 0.110 120.617 120.500 0.012 0.000 2.438 156 R HA -0.150 4.190 4.340 -0.000 0.000 0.227 156 R C 1.727 178.028 176.300 0.002 0.000 1.153 156 R CA 1.359 57.467 56.100 0.014 0.000 1.059 156 R CB -0.192 30.119 30.300 0.019 0.000 0.831 156 R HN 0.597 nan 8.270 nan 0.000 0.487 157 S N -1.404 114.298 115.700 0.003 0.000 2.556 157 S HA 0.138 4.608 4.470 -0.000 0.000 0.216 157 S C 1.360 175.966 174.600 0.011 0.000 0.970 157 S CA -0.380 57.821 58.200 0.001 0.000 0.912 157 S CB 0.470 63.672 63.200 0.005 0.000 0.790 157 S HN 0.188 nan 8.310 nan 0.000 0.504 158 R N 0.937 121.446 120.500 0.016 0.000 2.472 158 R HA 0.398 4.738 4.340 -0.000 0.000 0.279 158 R C 0.062 176.407 176.300 0.074 0.000 0.953 158 R CA 0.034 56.163 56.100 0.048 0.000 1.088 158 R CB -0.196 30.118 30.300 0.023 0.000 1.197 158 R HN 0.723 nan 8.270 nan 0.000 0.536 159 C N -2.367 116.928 119.300 -0.009 0.000 3.154 159 C HA 0.650 5.109 4.460 -0.000 0.000 0.312 159 C C -0.437 174.384 174.990 -0.282 0.000 1.349 159 C CA -1.560 57.411 59.018 -0.079 0.000 1.518 159 C CB 1.869 29.621 27.740 0.020 0.000 1.934 159 C HN 0.272 nan 8.230 nan 0.000 0.462 160 R N 0.805 121.079 120.500 -0.376 0.000 2.207 160 R HA 0.615 4.955 4.340 -0.000 0.000 0.334 160 R C -1.206 175.082 176.300 -0.019 0.000 1.013 160 R CA -0.498 55.442 56.100 -0.266 0.000 0.858 160 R CB 0.380 30.511 30.300 -0.283 0.000 1.094 160 R HN 0.691 nan 8.270 nan 0.000 0.457 161 L N 4.687 125.918 121.223 0.014 0.000 2.361 161 L HA 0.220 4.560 4.340 -0.000 0.000 0.278 161 L C -0.025 176.946 176.870 0.169 0.000 1.113 161 L CA 0.064 54.959 54.840 0.091 0.000 0.849 161 L CB 0.497 42.590 42.059 0.056 0.000 1.155 161 L HN 0.516 nan 8.230 nan 0.000 0.452 162 H N 2.593 121.731 119.070 0.113 0.000 2.762 162 H HA 0.273 4.829 4.556 -0.000 0.000 0.310 162 H C -1.307 174.124 175.328 0.171 0.000 1.004 162 H CA -0.690 55.435 56.048 0.128 0.000 1.267 162 H CB 0.534 30.368 29.762 0.120 0.000 1.437 162 H HN 0.504 nan 8.280 nan 0.000 0.498 163 Y N 5.966 126.073 120.300 -0.322 0.000 2.613 163 Y HA 0.159 4.709 4.550 -0.000 0.000 0.354 163 Y C -0.431 175.304 175.900 -0.275 0.000 1.063 163 Y CA -0.833 57.136 58.100 -0.218 0.000 1.384 163 Y CB -0.004 38.371 38.460 -0.142 0.000 1.199 163 Y HN 0.651 nan 8.280 nan 0.000 0.517 164 L N 6.538 127.493 121.223 -0.446 0.000 2.388 164 L HA 0.326 4.666 4.340 -0.000 0.000 0.252 164 L C 0.532 177.020 176.870 -0.637 0.000 1.357 164 L CA -0.027 54.609 54.840 -0.341 0.000 1.214 164 L CB -1.363 40.635 42.059 -0.102 0.000 1.392 164 L HN 0.703 nan 8.230 nan 0.000 0.432 165 A N 4.526 126.889 122.820 -0.763 0.000 2.483 165 A HA 0.472 4.792 4.320 -0.000 0.000 0.238 165 A C -2.045 175.320 177.584 -0.364 0.000 1.070 165 A CA -0.778 50.846 52.037 -0.689 0.000 0.770 165 A CB -0.534 18.417 19.000 -0.082 0.000 1.008 165 A HN 0.552 nan 8.150 nan 0.000 0.497 166 P HA 0.337 nan 4.420 nan 0.000 0.274 166 P C -2.301 174.820 177.300 -0.298 0.000 1.246 166 P CA -0.886 61.980 63.100 -0.390 0.000 0.795 166 P CB 0.041 31.529 31.700 -0.352 0.000 1.006 167 P HA 0.313 nan 4.420 nan 0.000 0.276 167 P C -2.528 174.721 177.300 -0.085 0.000 1.252 167 P CA -1.466 61.541 63.100 -0.155 0.000 0.802 167 P CB -0.711 30.911 31.700 -0.131 0.000 1.035 168 P HA 0.002 nan 4.420 nan 0.000 0.269 168 P C 1.143 178.453 177.300 0.016 0.000 1.205 168 P CA 0.282 63.402 63.100 0.034 0.000 0.780 168 P CB 0.412 32.155 31.700 0.072 0.000 0.858 169 E N 0.695 120.897 120.200 0.004 0.000 2.031 169 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 169 E C 2.029 178.643 176.600 0.022 0.000 0.994 169 E CA 1.085 57.480 56.400 -0.008 0.000 0.800 169 E CB -0.126 29.571 29.700 -0.005 0.000 0.752 169 E HN 0.532 nan 8.360 nan 0.000 0.447 170 Q N 0.377 120.207 119.800 0.051 0.000 2.096 170 Q HA -0.282 4.057 4.340 -0.000 0.000 0.208 170 Q C 2.127 178.213 176.000 0.144 0.000 0.993 170 Q CA 1.827 57.676 55.803 0.076 0.000 0.862 170 Q CB -1.164 27.616 28.738 0.071 0.000 0.915 170 Q HN 0.559 nan 8.270 nan 0.000 0.416 171 Y N 1.756 122.063 120.300 0.012 0.000 2.070 171 Y HA -0.274 4.276 4.550 -0.000 0.000 0.280 171 Y C 2.671 178.619 175.900 0.080 0.000 1.148 171 Y CA 1.712 59.837 58.100 0.042 0.000 1.125 171 Y CB -0.300 38.170 38.460 0.015 0.000 0.975 171 Y HN 0.252 nan 8.280 nan 0.000 0.492 172 A N -0.074 122.652 122.820 -0.157 0.000 1.892 172 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 172 A C 2.208 179.785 177.584 -0.013 0.000 1.188 172 A CA 2.332 54.215 52.037 -0.257 0.000 0.631 172 A CB -1.419 17.413 19.000 -0.280 0.000 0.822 172 A HN 0.410 nan 8.150 nan 0.000 0.447 173 V N -0.288 119.627 119.914 0.001 0.000 2.233 173 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 173 V C 2.678 178.781 176.094 0.015 0.000 1.050 173 V CA 2.605 64.909 62.300 0.007 0.000 1.010 173 V CB -1.749 30.077 31.823 0.006 0.000 0.637 173 V HN 0.604 nan 8.190 nan 0.000 0.444 174 T N 0.076 114.669 114.554 0.064 0.000 2.570 174 T HA -0.304 4.046 4.350 -0.000 0.000 0.266 174 T C 1.552 176.285 174.700 0.055 0.000 1.071 174 T CA 2.128 64.274 62.100 0.076 0.000 1.172 174 T CB -0.610 68.362 68.868 0.173 0.000 0.864 174 T HN 0.782 nan 8.240 nan 0.000 0.421 175 W N 1.872 123.135 121.300 -0.061 0.000 2.321 175 W HA -0.144 4.516 4.660 -0.000 0.000 0.285 175 W C 1.233 177.700 176.519 -0.088 0.000 1.213 175 W CA 0.987 58.281 57.345 -0.085 0.000 1.205 175 W CB -0.579 28.738 29.460 -0.237 0.000 1.134 175 W HN 0.319 nan 8.180 nan 0.000 0.549 176 L N 1.308 122.388 121.223 -0.237 0.000 2.408 176 L HA -0.091 4.249 4.340 -0.000 0.000 0.215 176 L C 2.797 179.465 176.870 -0.336 0.000 1.081 176 L CA 1.091 55.723 54.840 -0.347 0.000 0.840 176 L CB -0.848 41.140 42.059 -0.120 0.000 1.002 176 L HN -0.078 nan 8.230 nan 0.000 0.468 177 S N -0.219 115.344 115.700 -0.228 0.000 2.500 177 S HA -0.107 4.363 4.470 -0.000 0.000 0.239 177 S C 1.882 176.348 174.600 -0.224 0.000 0.989 177 S CA 0.569 58.646 58.200 -0.205 0.000 0.951 177 S CB -0.168 62.960 63.200 -0.120 0.000 0.759 177 S HN 0.421 nan 8.310 nan 0.000 0.523 178 R N 0.709 121.041 120.500 -0.279 0.000 2.087 178 R HA 0.218 4.558 4.340 -0.000 0.000 0.216 178 R C 2.031 178.135 176.300 -0.327 0.000 1.114 178 R CA 0.749 56.684 56.100 -0.275 0.000 1.002 178 R CB -0.187 29.941 30.300 -0.287 0.000 0.903 178 R HN 0.338 nan 8.270 nan 0.000 0.445 179 E N 0.559 120.484 120.200 -0.458 0.000 2.338 179 E HA -0.007 4.343 4.350 -0.000 0.000 0.197 179 E C -0.104 176.309 176.600 -0.311 0.000 1.007 179 E CA 0.624 56.783 56.400 -0.402 0.000 0.849 179 E CB 0.419 29.825 29.700 -0.490 0.000 0.774 179 E HN -0.020 nan 8.360 nan 0.000 0.506 180 V N 0.532 120.234 119.914 -0.353 0.000 2.915 180 V HA 0.039 4.159 4.120 -0.000 0.000 0.282 180 V C -0.101 175.759 176.094 -0.391 0.000 1.445 180 V CA -0.631 61.447 62.300 -0.371 0.000 0.953 180 V CB 2.077 33.587 31.823 -0.521 0.000 1.140 180 V HN 0.121 nan 8.190 nan 0.000 0.440 184 Q N 0.966 120.749 119.800 -0.027 0.000 2.389 184 Q HA -0.185 4.155 4.340 -0.000 0.000 0.213 184 Q C 0.616 176.616 176.000 0.001 0.000 0.989 184 Q CA 1.759 57.546 55.803 -0.027 0.000 0.891 184 Q CB -0.194 28.531 28.738 -0.022 0.000 0.923 184 Q HN 0.721 nan 8.270 nan 0.000 0.455 185 D N -0.675 119.741 120.400 0.027 0.000 2.323 185 D HA -0.003 4.637 4.640 -0.000 0.000 0.209 185 D C 1.271 177.630 176.300 0.098 0.000 0.973 185 D CA 0.617 54.648 54.000 0.051 0.000 0.874 185 D CB 0.304 41.135 40.800 0.051 0.000 0.930 185 D HN 0.200 nan 8.370 nan 0.000 0.521 186 A N 0.251 123.140 122.820 0.114 0.000 2.178 186 A HA 0.124 4.444 4.320 -0.000 0.000 0.211 186 A C 2.080 179.662 177.584 -0.004 0.000 1.157 186 A CA 0.065 52.228 52.037 0.209 0.000 0.780 186 A CB -0.083 19.100 19.000 0.304 0.000 0.828 186 A HN 0.122 nan 8.150 nan 0.000 0.476 187 L N -1.211 120.013 121.223 0.001 0.000 2.298 187 L HA 0.038 4.378 4.340 -0.000 0.000 0.209 187 L C 2.295 179.168 176.870 0.004 0.000 1.084 187 L CA 0.283 55.116 54.840 -0.012 0.000 0.816 187 L CB -0.108 41.898 42.059 -0.087 0.000 0.967 187 L HN 0.409 nan 8.230 nan 0.000 0.460 188 L N 0.373 121.606 121.223 0.016 0.000 2.007 188 L HA -0.033 4.307 4.340 -0.000 0.000 0.205 188 L C 2.678 179.571 176.870 0.037 0.000 1.073 188 L CA 2.149 57.002 54.840 0.021 0.000 0.744 188 L CB -0.952 41.122 42.059 0.025 0.000 0.898 188 L HN 0.127 nan 8.230 nan 0.000 0.435 189 A N -0.281 122.587 122.820 0.080 0.000 1.927 189 A HA -0.257 4.063 4.320 -0.000 0.000 0.220 189 A C 2.390 180.053 177.584 0.132 0.000 1.185 189 A CA 2.279 54.394 52.037 0.130 0.000 0.639 189 A CB -1.308 17.829 19.000 0.228 0.000 0.820 189 A HN 0.600 nan 8.150 nan 0.000 0.451 190 A N -1.386 121.439 122.820 0.010 0.000 2.070 190 A HA 0.058 4.378 4.320 -0.000 0.000 0.220 190 A C 2.073 179.635 177.584 -0.037 0.000 1.159 190 A CA 1.679 53.599 52.037 -0.196 0.000 0.656 190 A CB -0.387 18.195 19.000 -0.696 0.000 0.800 190 A HN 0.642 nan 8.150 nan 0.000 0.453 191 L N -0.886 120.338 121.223 0.001 0.000 2.200 191 L HA 0.100 4.440 4.340 -0.000 0.000 0.200 191 L C 2.412 179.288 176.870 0.009 0.000 1.072 191 L CA 1.242 56.081 54.840 -0.002 0.000 0.787 191 L CB -0.393 41.655 42.059 -0.019 0.000 0.957 191 L HN 0.261 nan 8.230 nan 0.000 0.459 192 R N -0.282 120.233 120.500 0.025 0.000 2.096 192 R HA -0.070 4.270 4.340 -0.000 0.000 0.235 192 R C 1.956 178.292 176.300 0.061 0.000 1.127 192 R CA 1.381 57.501 56.100 0.034 0.000 0.968 192 R CB -0.653 29.668 30.300 0.035 0.000 0.861 192 R HN 0.352 nan 8.270 nan 0.000 0.440 193 L N 0.756 122.028 121.223 0.082 0.000 2.700 193 L HA -0.023 4.317 4.340 -0.000 0.000 0.240 193 L C 0.726 177.690 176.870 0.157 0.000 1.162 193 L CA 0.545 55.457 54.840 0.120 0.000 0.874 193 L CB 0.102 42.242 42.059 0.134 0.000 1.001 193 L HN 0.065 nan 8.230 nan 0.000 0.447 194 S N -0.922 114.840 115.700 0.103 0.000 2.937 194 S HA 0.406 4.876 4.470 -0.000 0.000 0.252 194 S C 1.107 175.736 174.600 0.048 0.000 1.022 194 S CA 0.331 58.586 58.200 0.092 0.000 1.079 194 S CB 1.082 64.321 63.200 0.065 0.000 1.035 194 S HN 0.397 nan 8.310 nan 0.000 0.594 195 A N 0.503 123.351 122.820 0.047 0.000 3.396 195 A HA -0.042 4.278 4.320 -0.000 0.000 0.267 195 A C 1.552 179.120 177.584 -0.026 0.000 1.139 195 A CA 1.177 53.227 52.037 0.021 0.000 1.115 195 A CB -2.080 16.935 19.000 0.024 0.000 1.133 195 A HN 1.797 nan 8.150 nan 0.000 0.920 196 G N -2.011 106.759 108.800 -0.050 0.000 2.159 196 G HA2 0.137 4.097 3.960 -0.000 0.000 0.227 196 G HA3 0.137 4.097 3.960 -0.000 0.000 0.227 196 G C 0.411 175.179 174.900 -0.220 0.000 0.986 196 G CA 1.201 46.231 45.100 -0.117 0.000 0.651 196 G HN 2.302 nan 8.290 nan 0.000 0.523 197 S N 0.967 116.560 115.700 -0.179 0.000 2.416 197 S HA 0.567 5.037 4.470 -0.000 0.000 0.287 197 S C -0.151 174.303 174.600 -0.244 0.000 1.139 197 S CA -0.605 57.444 58.200 -0.251 0.000 1.058 197 S CB 1.344 64.475 63.200 -0.116 0.000 0.967 197 S HN 0.056 nan 8.310 nan 0.000 0.495 198 P HA -0.046 nan 4.420 nan 0.000 0.214 198 P C 1.705 178.992 177.300 -0.022 0.000 1.163 198 P CA 1.441 64.394 63.100 -0.244 0.000 0.883 198 P CB -0.235 31.126 31.700 -0.566 0.000 0.788 199 G N 0.038 108.776 108.800 -0.104 0.000 2.513 199 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.219 199 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.219 199 G C 1.650 176.622 174.900 0.120 0.000 1.160 199 G CA 1.392 46.515 45.100 0.038 0.000 0.767 199 G HN 0.355 nan 8.290 nan 0.000 0.571 200 A N 1.290 124.154 122.820 0.074 0.000 1.851 200 A HA 0.175 4.495 4.320 -0.000 0.000 0.216 200 A C 2.908 180.555 177.584 0.104 0.000 1.195 200 A CA 2.788 54.881 52.037 0.094 0.000 0.622 200 A CB -1.126 17.914 19.000 0.066 0.000 0.831 200 A HN 1.090 nan 8.150 nan 0.000 0.444 201 A N -0.226 122.641 122.820 0.079 0.000 1.948 201 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 201 A C 2.155 179.846 177.584 0.179 0.000 1.177 201 A CA 1.808 53.894 52.037 0.081 0.000 0.636 201 A CB -0.639 18.409 19.000 0.079 0.000 0.815 201 A HN 0.704 nan 8.150 nan 0.000 0.449 202 L N -0.286 121.068 121.223 0.218 0.000 1.994 202 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 202 L C 2.400 179.419 176.870 0.247 0.000 1.071 202 L CA 2.729 57.723 54.840 0.257 0.000 0.745 202 L CB -1.393 40.803 42.059 0.227 0.000 0.892 202 L HN 0.376 nan 8.230 nan 0.000 0.431 203 A N -0.459 122.478 122.820 0.194 0.000 2.239 203 A HA -0.014 4.306 4.320 -0.000 0.000 0.209 203 A C 2.246 179.933 177.584 0.172 0.000 1.171 203 A CA 0.555 52.697 52.037 0.175 0.000 0.768 203 A CB -0.372 18.722 19.000 0.155 0.000 0.790 203 A HN 0.563 nan 8.150 nan 0.000 0.478 204 L N -1.986 119.323 121.223 0.144 0.000 2.007 204 L HA -0.098 4.242 4.340 -0.000 0.000 0.205 204 L C 2.329 179.274 176.870 0.125 0.000 1.073 204 L CA 1.332 56.240 54.840 0.113 0.000 0.744 204 L CB -0.677 41.359 42.059 -0.037 0.000 0.898 204 L HN 0.423 nan 8.230 nan 0.000 0.435 205 F N 0.320 120.335 119.950 0.108 0.000 2.069 205 F HA -0.258 4.269 4.527 -0.000 0.000 0.298 205 F C 2.346 178.200 175.800 0.090 0.000 1.113 205 F CA 1.038 59.074 58.000 0.060 0.000 1.214 205 F CB -0.846 38.080 39.000 -0.123 0.000 0.978 205 F HN 0.053 nan 8.300 nan 0.000 0.474 206 Q N 0.859 120.827 119.800 0.280 0.000 2.685 206 Q HA 0.013 4.353 4.340 -0.000 0.000 0.214 206 Q C 0.311 176.401 176.000 0.150 0.000 0.932 206 Q CA 0.833 56.742 55.803 0.178 0.000 1.004 206 Q CB -0.944 27.887 28.738 0.155 0.000 1.020 206 Q HN 0.446 nan 8.270 nan 0.000 0.626 207 G N -1.564 107.337 108.800 0.167 0.000 2.749 207 G HA2 0.219 4.179 3.960 -0.000 0.000 0.300 207 G HA3 0.219 4.179 3.960 -0.000 0.000 0.300 207 G C -0.687 174.302 174.900 0.148 0.000 1.352 207 G CA -0.079 45.105 45.100 0.140 0.000 0.789 207 G HN 0.228 nan 8.290 nan 0.000 0.509 208 D N -0.186 120.288 120.400 0.124 0.000 2.349 208 D HA -0.062 4.578 4.640 -0.000 0.000 0.224 208 D C 1.188 177.563 176.300 0.127 0.000 1.029 208 D CA -0.000 54.069 54.000 0.115 0.000 0.879 208 D CB -0.134 40.717 40.800 0.084 0.000 0.906 208 D HN 0.261 nan 8.370 nan 0.000 0.528 209 N N 1.460 120.256 118.700 0.160 0.000 2.053 209 N HA -0.255 4.485 4.740 -0.000 0.000 0.200 209 N C 1.552 177.152 175.510 0.150 0.000 1.041 209 N CA 1.385 54.564 53.050 0.215 0.000 0.882 209 N CB -1.134 37.522 38.487 0.282 0.000 1.080 209 N HN 0.458 nan 8.380 nan 0.000 0.481 210 W N 2.132 123.399 121.300 -0.054 0.000 2.389 210 W HA -0.167 4.493 4.660 0.000 0.000 0.267 210 W C 1.110 177.532 176.519 -0.162 0.000 1.219 210 W CA 1.118 58.326 57.345 -0.228 0.000 1.189 210 W CB 0.112 29.402 29.460 -0.283 0.000 1.129 210 W HN 0.277 nan 8.180 nan 0.000 0.581 211 Q N -0.615 119.182 119.800 -0.005 0.000 2.339 211 Q HA 0.032 4.372 4.340 -0.000 0.000 0.205 211 Q C 2.397 178.323 176.000 -0.123 0.000 0.925 211 Q CA 1.076 56.850 55.803 -0.049 0.000 0.898 211 Q CB -0.614 28.161 28.738 0.062 0.000 1.013 211 Q HN 0.268 nan 8.270 nan 0.000 0.504 212 A N 1.596 124.370 122.820 -0.077 0.000 1.972 212 A HA -0.184 4.135 4.320 -0.000 0.000 0.219 212 A C 2.187 179.714 177.584 -0.095 0.000 1.169 212 A CA 1.265 53.285 52.037 -0.028 0.000 0.635 212 A CB -0.411 18.634 19.000 0.075 0.000 0.810 212 A HN 0.179 nan 8.150 nan 0.000 0.446 213 R N -0.349 119.931 120.500 -0.367 0.000 2.075 213 R HA -0.190 4.150 4.340 -0.000 0.000 0.230 213 R C 2.202 178.218 176.300 -0.472 0.000 1.140 213 R CA 1.861 57.543 56.100 -0.697 0.000 0.928 213 R CB -0.474 28.943 30.300 -1.472 0.000 0.834 213 R HN 0.688 nan 8.270 nan 0.000 0.429 214 E N -0.660 119.232 120.200 -0.512 0.000 2.113 214 E HA -0.255 4.095 4.350 -0.000 0.000 0.210 214 E C 1.638 178.124 176.600 -0.190 0.000 1.040 214 E CA 2.675 58.879 56.400 -0.325 0.000 0.847 214 E CB -0.075 29.482 29.700 -0.239 0.000 0.755 214 E HN 0.462 nan 8.360 nan 0.000 0.459 215 T N 1.615 116.084 114.554 -0.141 0.000 2.624 215 T HA -0.248 4.102 4.350 -0.000 0.000 0.268 215 T C 1.894 176.557 174.700 -0.062 0.000 1.041 215 T CA 1.592 63.647 62.100 -0.075 0.000 1.159 215 T CB -0.517 68.325 68.868 -0.042 0.000 0.863 215 T HN 0.231 nan 8.240 nan 0.000 0.434 216 L N 0.570 121.756 121.223 -0.062 0.000 1.976 216 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 216 L C 2.725 179.559 176.870 -0.060 0.000 1.071 216 L CA 1.735 56.559 54.840 -0.027 0.000 0.746 216 L CB -0.682 41.394 42.059 0.028 0.000 0.890 216 L HN 0.389 nan 8.230 nan 0.000 0.432 217 C N 0.011 119.240 119.300 -0.118 0.000 2.375 217 C HA -0.278 4.182 4.460 -0.000 0.000 0.274 217 C C 2.666 177.601 174.990 -0.091 0.000 1.190 217 C CA 1.382 60.324 59.018 -0.126 0.000 1.775 217 C CB -1.447 26.179 27.740 -0.191 0.000 2.067 217 C HN 0.631 nan 8.230 nan 0.000 0.463 218 Q N 0.849 120.599 119.800 -0.083 0.000 2.045 218 Q HA -0.206 4.134 4.340 -0.000 0.000 0.206 218 Q C 2.601 178.587 176.000 -0.024 0.000 0.991 218 Q CA 1.946 57.718 55.803 -0.052 0.000 0.851 218 Q CB -0.513 28.194 28.738 -0.051 0.000 0.911 218 Q HN 0.759 nan 8.270 nan 0.000 0.418 219 A N 1.510 124.319 122.820 -0.018 0.000 1.859 219 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 219 A C 2.135 179.692 177.584 -0.045 0.000 1.242 219 A CA 2.019 54.063 52.037 0.011 0.000 0.661 219 A CB -1.299 17.701 19.000 0.001 0.000 0.842 219 A HN 0.367 nan 8.150 nan 0.000 0.455 220 L N -1.032 120.117 121.223 -0.125 0.000 2.030 220 L HA -0.374 3.966 4.340 -0.000 0.000 0.222 220 L C 3.073 179.818 176.870 -0.209 0.000 1.082 220 L CA 1.672 56.361 54.840 -0.252 0.000 0.785 220 L CB -0.933 41.014 42.059 -0.186 0.000 0.895 220 L HN 0.561 nan 8.230 nan 0.000 0.439 221 A N -0.721 122.041 122.820 -0.096 0.000 1.985 221 A HA -0.326 3.994 4.320 -0.000 0.000 0.223 221 A C 2.113 179.699 177.584 0.005 0.000 1.189 221 A CA 2.667 54.677 52.037 -0.044 0.000 0.658 221 A CB -0.908 18.081 19.000 -0.019 0.000 0.820 221 A HN 0.657 nan 8.150 nan 0.000 0.464 222 Y N -0.067 120.160 120.300 -0.121 0.000 2.314 222 Y HA 0.087 4.637 4.550 -0.000 0.000 0.294 222 Y C 2.520 178.327 175.900 -0.156 0.000 1.139 222 Y CA 1.013 59.051 58.100 -0.103 0.000 1.162 222 Y CB -0.594 37.814 38.460 -0.087 0.000 1.121 222 Y HN 0.207 nan 8.280 nan 0.000 0.529 223 S N 0.498 115.846 115.700 -0.588 0.000 2.400 223 S HA -0.241 4.229 4.470 -0.000 0.000 0.234 223 S C 2.029 176.120 174.600 -0.848 0.000 1.049 223 S CA 1.827 59.505 58.200 -0.869 0.000 1.039 223 S CB -0.865 61.886 63.200 -0.749 0.000 0.856 223 S HN 0.379 nan 8.310 nan 0.000 0.465 224 V N 2.846 122.410 119.914 -0.583 0.000 2.244 224 V HA -0.103 4.017 4.120 -0.000 0.000 0.244 224 V C -0.148 175.963 176.094 0.028 0.000 1.042 224 V CA 1.803 63.929 62.300 -0.290 0.000 1.006 224 V CB -1.854 29.905 31.823 -0.107 0.000 0.641 224 V HN 0.409 nan 8.190 nan 0.000 0.446 225 P HA -0.079 nan 4.420 nan 0.000 0.218 225 P C 1.954 179.206 177.300 -0.080 0.000 1.152 225 P CA 1.991 65.208 63.100 0.194 0.000 0.826 225 P CB -0.081 31.785 31.700 0.277 0.000 0.790 226 S N -0.429 115.185 115.700 -0.143 0.000 2.368 226 S HA 0.029 4.499 4.470 -0.000 0.000 0.225 226 S C 1.997 176.506 174.600 -0.152 0.000 1.030 226 S CA 1.566 59.660 58.200 -0.177 0.000 0.999 226 S CB -1.742 61.143 63.200 -0.525 0.000 0.844 226 S HN 0.352 nan 8.310 nan 0.000 0.459 227 G N 1.074 109.777 108.800 -0.162 0.000 2.194 227 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.236 227 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.236 227 G C -0.192 174.763 174.900 0.092 0.000 0.987 227 G CA 0.157 45.280 45.100 0.039 0.000 0.635 227 G HN 0.653 nan 8.290 nan 0.000 0.520 228 D N -0.026 120.279 120.400 -0.159 0.000 2.422 228 D HA 0.336 4.976 4.640 -0.000 0.000 0.227 228 D C 0.704 176.938 176.300 -0.109 0.000 1.190 228 D CA -0.496 53.456 54.000 -0.080 0.000 0.905 228 D CB 0.114 40.821 40.800 -0.155 0.000 1.034 228 D HN 0.341 nan 8.370 nan 0.000 0.507 229 W N 2.864 124.155 121.300 -0.015 0.000 2.996 229 W HA 0.003 4.663 4.660 -0.000 0.000 0.270 229 W C 1.616 178.208 176.519 0.123 0.000 1.280 229 W CA -0.407 56.953 57.345 0.025 0.000 1.549 229 W CB -0.503 28.977 29.460 0.033 0.000 1.079 229 W HN 0.489 nan 8.180 nan 0.000 0.629 230 Y N 2.337 122.749 120.300 0.186 0.000 2.241 230 Y HA -0.302 4.248 4.550 -0.000 0.000 0.286 230 Y C 2.387 178.347 175.900 0.099 0.000 1.166 230 Y CA 1.579 59.752 58.100 0.122 0.000 1.203 230 Y CB -0.995 37.516 38.460 0.085 0.000 0.977 230 Y HN -0.003 nan 8.280 nan 0.000 0.529 231 S N -0.109 115.658 115.700 0.112 0.000 2.440 231 S HA -0.211 4.259 4.470 -0.000 0.000 0.238 231 S C 2.108 176.737 174.600 0.049 0.000 1.010 231 S CA 1.420 59.622 58.200 0.004 0.000 0.972 231 S CB -1.101 62.157 63.200 0.097 0.000 0.774 231 S HN 0.541 nan 8.310 nan 0.000 0.501 232 L N 0.330 121.619 121.223 0.110 0.000 2.191 232 L HA -0.073 4.267 4.340 -0.000 0.000 0.212 232 L C 2.556 179.501 176.870 0.125 0.000 1.103 232 L CA 0.662 55.569 54.840 0.112 0.000 0.769 232 L CB -0.871 41.288 42.059 0.166 0.000 0.908 232 L HN 0.297 nan 8.230 nan 0.000 0.438 233 L N 0.816 122.139 121.223 0.168 0.000 2.040 233 L HA -0.352 3.987 4.340 -0.000 0.000 0.228 233 L C 2.701 179.632 176.870 0.102 0.000 1.092 233 L CA 2.257 57.197 54.840 0.166 0.000 0.805 233 L CB -1.213 40.971 42.059 0.209 0.000 0.905 233 L HN 0.265 nan 8.230 nan 0.000 0.443 234 A N -0.657 122.196 122.820 0.056 0.000 1.879 234 A HA -0.350 3.970 4.320 -0.000 0.000 0.222 234 A C 2.409 180.033 177.584 0.066 0.000 1.368 234 A CA 3.603 55.667 52.037 0.044 0.000 0.707 234 A CB -1.650 17.361 19.000 0.019 0.000 0.846 234 A HN 0.782 nan 8.150 nan 0.000 0.468 235 A N -1.390 121.467 122.820 0.062 0.000 2.015 235 A HA 0.116 4.436 4.320 -0.000 0.000 0.219 235 A C 2.111 179.744 177.584 0.082 0.000 1.163 235 A CA 1.601 53.676 52.037 0.064 0.000 0.646 235 A CB -0.507 18.524 19.000 0.051 0.000 0.806 235 A HN 0.529 nan 8.150 nan 0.000 0.448 236 L N -1.033 120.249 121.223 0.097 0.000 2.354 236 L HA 0.082 4.422 4.340 -0.000 0.000 0.212 236 L C 1.123 178.058 176.870 0.109 0.000 1.091 236 L CA 0.006 54.906 54.840 0.099 0.000 0.828 236 L CB -0.399 41.727 42.059 0.112 0.000 0.973 236 L HN 0.394 nan 8.230 nan 0.000 0.461 237 N N 0.683 119.455 118.700 0.120 0.000 2.475 237 N HA 0.046 4.786 4.740 -0.000 0.000 0.267 237 N C -0.531 175.094 175.510 0.191 0.000 1.169 237 N CA 0.132 53.256 53.050 0.124 0.000 0.947 237 N CB 0.231 38.781 38.487 0.106 0.000 1.061 237 N HN 0.147 nan 8.380 nan 0.000 0.466 238 H N 1.320 120.407 119.070 0.028 0.000 2.877 238 H HA -0.110 4.446 4.556 -0.000 0.000 0.231 238 H C 0.286 175.620 175.328 0.010 0.000 1.322 238 H CA -0.118 55.943 56.048 0.022 0.000 1.419 238 H CB 0.094 29.872 29.762 0.026 0.000 1.785 238 H HN 0.681 nan 8.280 nan 0.000 0.425 239 E N 1.832 121.952 120.200 -0.133 0.000 2.114 239 E HA -0.228 4.122 4.350 -0.000 0.000 0.199 239 E C 0.869 177.618 176.600 0.247 0.000 1.008 239 E CA 2.444 58.884 56.400 0.067 0.000 0.810 239 E CB -0.001 29.669 29.700 -0.050 0.000 0.739 239 E HN 0.414 nan 8.360 nan 0.000 0.456 240 Q N -0.377 119.701 119.800 0.463 0.000 2.265 240 Q HA 0.363 4.703 4.340 -0.000 0.000 0.217 240 Q C 1.165 177.151 176.000 -0.023 0.000 0.916 240 Q CA 0.578 56.426 55.803 0.076 0.000 0.948 240 Q CB -0.455 28.228 28.738 -0.093 0.000 1.020 240 Q HN 0.470 nan 8.270 nan 0.000 0.462 241 A N 1.727 124.577 122.820 0.049 0.000 1.869 241 A HA -0.203 4.116 4.320 -0.000 0.000 0.218 241 A C -0.424 177.132 177.584 -0.047 0.000 1.203 241 A CA 1.819 53.865 52.037 0.014 0.000 0.638 241 A CB -1.637 17.387 19.000 0.041 0.000 0.831 241 A HN 0.425 nan 8.150 nan 0.000 0.450 242 P HA -0.255 nan 4.420 nan 0.000 0.212 242 P C 1.713 178.925 177.300 -0.147 0.000 1.178 242 P CA 2.444 65.502 63.100 -0.070 0.000 0.915 242 P CB -0.431 31.233 31.700 -0.059 0.000 0.788 243 A N 0.483 123.172 122.820 -0.218 0.000 1.909 243 A HA -0.288 4.032 4.320 -0.000 0.000 0.221 243 A C 2.478 179.573 177.584 -0.814 0.000 1.223 243 A CA 2.836 54.611 52.037 -0.435 0.000 0.658 243 A CB -1.556 17.183 19.000 -0.435 0.000 0.831 243 A HN 0.153 nan 8.150 nan 0.000 0.462 244 R N -1.503 118.607 120.500 -0.650 0.000 2.075 244 R HA -0.036 4.304 4.340 -0.000 0.000 0.232 244 R C 2.081 178.272 176.300 -0.181 0.000 1.126 244 R CA 1.107 56.893 56.100 -0.523 0.000 0.963 244 R CB -0.470 29.735 30.300 -0.158 0.000 0.858 244 R HN 0.402 nan 8.270 nan 0.000 0.435 245 L N 0.653 121.820 121.223 -0.093 0.000 2.021 245 L HA -0.261 4.079 4.340 -0.000 0.000 0.215 245 L C 2.402 179.308 176.870 0.059 0.000 1.074 245 L CA 2.043 56.894 54.840 0.019 0.000 0.760 245 L CB -1.338 40.735 42.059 0.024 0.000 0.889 245 L HN 0.287 nan 8.230 nan 0.000 0.433 246 H N -1.447 117.546 119.070 -0.127 0.000 2.390 246 H HA -0.248 4.308 4.556 -0.000 0.000 0.298 246 H C 1.915 177.273 175.328 0.051 0.000 1.106 246 H CA 2.007 58.006 56.048 -0.081 0.000 1.297 246 H CB -0.168 29.492 29.762 -0.169 0.000 1.375 246 H HN 0.277 nan 8.280 nan 0.000 0.509 247 W N 0.280 121.503 121.300 -0.127 0.000 2.380 247 W HA -0.110 4.550 4.660 -0.000 0.000 0.317 247 W C 2.506 178.965 176.519 -0.101 0.000 1.196 247 W CA 0.893 58.113 57.345 -0.208 0.000 1.307 247 W CB -1.503 27.854 29.460 -0.171 0.000 1.157 247 W HN 0.315 nan 8.180 nan 0.000 0.483 248 L N 1.308 122.661 121.223 0.217 0.000 2.137 248 L HA -0.225 4.115 4.340 -0.000 0.000 0.213 248 L C 2.231 179.190 176.870 0.148 0.000 1.085 248 L CA 2.580 57.521 54.840 0.168 0.000 0.760 248 L CB -1.173 40.995 42.059 0.181 0.000 0.893 248 L HN -0.077 nan 8.230 nan 0.000 0.434 249 A N -0.868 122.034 122.820 0.137 0.000 1.825 249 A HA -0.211 4.109 4.320 -0.000 0.000 0.214 249 A C 2.355 180.001 177.584 0.103 0.000 1.206 249 A CA 2.937 55.051 52.037 0.129 0.000 0.609 249 A CB -1.595 17.499 19.000 0.156 0.000 0.851 249 A HN 0.637 nan 8.150 nan 0.000 0.445 250 T N -0.334 114.266 114.554 0.076 0.000 2.572 250 T HA -0.342 4.008 4.350 -0.000 0.000 0.258 250 T C 1.776 176.507 174.700 0.051 0.000 1.154 250 T CA 2.287 64.415 62.100 0.047 0.000 1.157 250 T CB -1.259 67.598 68.868 -0.017 0.000 0.856 250 T HN 0.300 nan 8.240 nan 0.000 0.443 251 L N 0.452 121.702 121.223 0.044 0.000 1.963 251 L HA -0.057 4.283 4.340 -0.000 0.000 0.220 251 L C 1.996 178.911 176.870 0.074 0.000 1.076 251 L CA 0.806 55.672 54.840 0.044 0.000 0.772 251 L CB -1.123 40.959 42.059 0.039 0.000 0.892 251 L HN 0.295 nan 8.230 nan 0.000 0.435 255 A N 1.396 124.275 122.820 0.097 0.000 1.873 255 A HA -0.006 4.314 4.320 -0.000 0.000 0.215 255 A C 2.251 179.954 177.584 0.198 0.000 1.186 255 A CA 0.998 53.115 52.037 0.133 0.000 0.616 255 A CB -0.645 18.445 19.000 0.150 0.000 0.823 255 A HN 0.208 nan 8.150 nan 0.000 0.442 256 L N -0.693 120.632 121.223 0.170 0.000 2.056 256 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 256 L C 2.595 179.602 176.870 0.227 0.000 1.078 256 L CA 1.505 56.468 54.840 0.205 0.000 0.749 256 L CB -0.363 41.756 42.059 0.101 0.000 0.901 256 L HN 0.395 nan 8.230 nan 0.000 0.433 257 K N -0.568 119.906 120.400 0.124 0.000 2.113 257 K HA -0.241 4.079 4.320 -0.000 0.000 0.208 257 K C 2.244 178.921 176.600 0.128 0.000 1.047 257 K CA 1.322 57.665 56.287 0.093 0.000 0.928 257 K CB -0.136 32.397 32.500 0.055 0.000 0.716 257 K HN 0.237 nan 8.250 nan 0.000 0.446 258 R N -0.028 120.545 120.500 0.122 0.000 2.062 258 R HA -0.100 4.240 4.340 -0.000 0.000 0.229 258 R C 2.194 178.553 176.300 0.098 0.000 1.128 258 R CA 0.970 57.117 56.100 0.079 0.000 0.960 258 R CB -0.208 30.109 30.300 0.028 0.000 0.855 258 R HN 0.323 nan 8.270 nan 0.000 0.432 259 H N -0.269 118.854 119.070 0.089 0.000 2.437 259 H HA -0.199 4.357 4.556 -0.000 0.000 0.296 259 H C 1.356 176.670 175.328 -0.024 0.000 1.121 259 H CA 1.705 57.779 56.048 0.043 0.000 1.255 259 H CB 0.119 29.921 29.762 0.066 0.000 1.366 259 H HN 0.448 nan 8.280 nan 0.000 0.512 260 H N -1.978 117.167 119.070 0.124 0.000 2.648 260 H HA 0.130 4.686 4.556 -0.000 0.000 0.265 260 H C 1.319 176.670 175.328 0.039 0.000 0.961 260 H CA 0.627 56.719 56.048 0.074 0.000 1.185 260 H CB 1.146 30.943 29.762 0.058 0.000 1.449 260 H HN 0.502 nan 8.280 nan 0.000 0.523 261 G N 1.264 110.145 108.800 0.134 0.000 2.131 261 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.201 261 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.201 261 G C 0.410 175.348 174.900 0.062 0.000 1.000 261 G CA 0.063 45.204 45.100 0.070 0.000 0.680 261 G HN 0.599 nan 8.290 nan 0.000 0.514 262 A N -0.036 122.828 122.820 0.074 0.000 2.531 262 A HA 0.668 4.988 4.320 -0.000 0.000 0.236 262 A C 1.705 179.309 177.584 0.033 0.000 1.062 262 A CA 1.186 53.251 52.037 0.048 0.000 0.760 262 A CB 0.421 19.446 19.000 0.042 0.000 0.995 262 A HN 1.856 nan 8.150 nan 0.000 0.501 263 A N 1.151 123.985 122.820 0.024 0.000 2.119 263 A HA 0.094 4.414 4.320 -0.000 0.000 0.216 263 A C 1.085 178.679 177.584 0.017 0.000 1.152 263 A CA 1.087 53.135 52.037 0.018 0.000 0.708 263 A CB -0.033 18.976 19.000 0.015 0.000 0.805 263 A HN 0.819 nan 8.150 nan 0.000 0.460 264 Q N 0.650 120.462 119.800 0.019 0.000 2.327 264 Q HA 0.526 4.866 4.340 -0.000 0.000 0.270 264 Q C -1.971 174.042 176.000 0.022 0.000 1.022 264 Q CA -0.232 55.582 55.803 0.018 0.000 0.773 264 Q CB 1.760 30.507 28.738 0.016 0.000 1.251 264 Q HN 0.100 nan 8.270 nan 0.000 0.457 265 V N 3.522 123.449 119.914 0.022 0.000 2.483 265 V HA 0.216 4.335 4.120 -0.000 0.000 0.295 265 V C 0.960 177.068 176.094 0.024 0.000 1.035 265 V CA -0.160 62.155 62.300 0.024 0.000 0.896 265 V CB 1.785 33.621 31.823 0.021 0.000 0.986 265 V HN 0.920 nan 8.190 nan 0.000 0.447 266 T N 2.471 117.040 114.554 0.026 0.000 2.770 266 T HA -0.044 4.306 4.350 -0.000 0.000 0.258 266 T C 0.932 175.646 174.700 0.024 0.000 1.039 266 T CA 0.987 63.103 62.100 0.028 0.000 1.143 266 T CB -0.120 68.767 68.868 0.031 0.000 0.866 266 T HN 0.641 nan 8.240 nan 0.000 0.428 267 N N 3.145 121.850 118.700 0.008 0.000 2.895 267 N HA 0.135 4.875 4.740 -0.000 0.000 0.277 267 N C 1.233 176.747 175.510 0.007 0.000 1.185 267 N CA -0.003 53.042 53.050 -0.007 0.000 1.106 267 N CB 1.106 39.562 38.487 -0.051 0.000 1.422 267 N HN 0.279 nan 8.380 nan 0.000 0.521 268 V N -1.893 118.038 119.914 0.027 0.000 2.970 268 V HA -0.125 3.995 4.120 -0.000 0.000 0.260 268 V C 1.578 177.692 176.094 0.033 0.000 1.100 268 V CA 1.017 63.334 62.300 0.027 0.000 1.122 268 V CB -0.498 31.345 31.823 0.033 0.000 0.721 268 V HN 0.247 nan 8.190 nan 0.000 0.483 269 D N 1.735 122.165 120.400 0.051 0.000 2.106 269 D HA -0.161 4.479 4.640 -0.000 0.000 0.191 269 D C 1.154 177.467 176.300 0.022 0.000 0.997 269 D CA 2.291 56.332 54.000 0.069 0.000 0.834 269 D CB 0.014 40.863 40.800 0.081 0.000 0.956 269 D HN 0.638 nan 8.370 nan 0.000 0.448 270 V N -2.559 117.348 119.914 -0.013 0.000 2.326 270 V HA 0.408 4.528 4.120 -0.000 0.000 0.254 270 V C -1.987 174.095 176.094 -0.021 0.000 1.022 270 V CA -1.055 61.230 62.300 -0.026 0.000 1.074 270 V CB 0.758 32.546 31.823 -0.059 0.000 1.305 270 V HN -0.001 nan 8.190 nan 0.000 0.506 271 P HA -0.136 nan 4.420 nan 0.000 0.218 271 P C 1.702 178.992 177.300 -0.017 0.000 1.146 271 P CA 2.100 65.194 63.100 -0.010 0.000 0.813 271 P CB 0.128 31.825 31.700 -0.005 0.000 0.778 272 G N 0.631 109.419 108.800 -0.020 0.000 2.421 272 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.216 272 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.216 272 G C 1.508 176.389 174.900 -0.032 0.000 1.171 272 G CA 0.654 45.739 45.100 -0.026 0.000 0.775 272 G HN 0.244 nan 8.290 nan 0.000 0.543 273 L N 1.227 122.430 121.223 -0.034 0.000 2.017 273 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 273 L C 2.970 179.823 176.870 -0.027 0.000 1.073 273 L CA 2.335 57.152 54.840 -0.039 0.000 0.745 273 L CB -0.802 41.227 42.059 -0.050 0.000 0.894 273 L HN 0.196 nan 8.230 nan 0.000 0.432 274 V N -0.793 119.111 119.914 -0.017 0.000 2.427 274 V HA -0.131 3.989 4.120 -0.000 0.000 0.248 274 V C 2.417 178.510 176.094 -0.001 0.000 1.051 274 V CA 1.705 64.007 62.300 0.003 0.000 1.048 274 V CB -1.087 30.741 31.823 0.010 0.000 0.666 274 V HN 0.482 nan 8.190 nan 0.000 0.456 275 A N -0.291 122.516 122.820 -0.021 0.000 1.930 275 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 275 A C 2.261 179.809 177.584 -0.060 0.000 1.175 275 A CA 1.688 53.702 52.037 -0.039 0.000 0.627 275 A CB -0.686 18.287 19.000 -0.045 0.000 0.815 275 A HN 0.714 nan 8.150 nan 0.000 0.443 276 E N -0.338 119.823 120.200 -0.065 0.000 2.110 276 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 276 E C 1.893 178.437 176.600 -0.094 0.000 0.988 276 E CA 0.933 57.266 56.400 -0.112 0.000 0.804 276 E CB -0.161 29.483 29.700 -0.093 0.000 0.745 276 E HN 0.633 nan 8.360 nan 0.000 0.458 277 L N 0.240 121.455 121.223 -0.014 0.000 2.027 277 L HA -0.106 4.234 4.340 -0.000 0.000 0.206 277 L C 2.116 179.043 176.870 0.095 0.000 1.074 277 L CA 0.974 55.854 54.840 0.067 0.000 0.745 277 L CB -0.254 41.866 42.059 0.102 0.000 0.898 277 L HN 0.120 nan 8.230 nan 0.000 0.433 278 A N -0.579 122.280 122.820 0.065 0.000 2.207 278 A HA -0.089 4.231 4.320 -0.000 0.000 0.205 278 A C 1.366 178.948 177.584 -0.004 0.000 1.310 278 A CA 0.834 52.920 52.037 0.082 0.000 0.926 278 A CB -0.649 18.338 19.000 -0.021 0.000 0.778 278 A HN 0.499 nan 8.150 nan 0.000 0.497 279 N N -1.314 117.390 118.700 0.006 0.000 3.419 279 N HA 0.039 4.778 4.740 -0.000 0.000 0.224 279 N C 0.602 176.153 175.510 0.068 0.000 1.114 279 N CA 0.228 53.249 53.050 -0.048 0.000 1.144 279 N CB -0.116 38.228 38.487 -0.238 0.000 1.459 279 N HN 0.673 nan 8.380 nan 0.000 0.632 280 H N 0.664 119.791 119.070 0.095 0.000 2.566 280 H HA 0.216 4.772 4.556 -0.000 0.000 0.277 280 H C -0.206 175.205 175.328 0.138 0.000 1.046 280 H CA 0.291 56.402 56.048 0.105 0.000 1.172 280 H CB 0.132 29.953 29.762 0.098 0.000 1.319 280 H HN -0.012 nan 8.280 nan 0.000 0.621 281 L N 1.674 123.043 121.223 0.243 0.000 2.529 281 L HA 0.146 4.486 4.340 -0.000 0.000 0.258 281 L C 0.246 177.210 176.870 0.155 0.000 1.032 281 L CA -0.675 54.283 54.840 0.197 0.000 0.899 281 L CB 1.223 43.413 42.059 0.218 0.000 1.174 281 L HN 0.210 nan 8.230 nan 0.000 0.458 282 S N 2.223 117.979 115.700 0.094 0.000 2.555 282 S HA 0.053 4.523 4.470 -0.000 0.000 0.264 282 S C -1.230 173.214 174.600 -0.259 0.000 1.378 282 S CA -0.536 57.648 58.200 -0.026 0.000 0.996 282 S CB 0.144 63.327 63.200 -0.030 0.000 0.869 282 S HN 0.498 nan 8.310 nan 0.000 0.546 283 P HA -0.172 nan 4.420 nan 0.000 0.210 283 P C 1.699 178.884 177.300 -0.192 0.000 1.189 283 P CA 2.201 65.004 63.100 -0.494 0.000 0.920 283 P CB -0.714 30.723 31.700 -0.439 0.000 0.782 284 S N -0.193 115.419 115.700 -0.146 0.000 2.461 284 S HA -0.187 4.283 4.470 -0.000 0.000 0.249 284 S C 1.981 176.508 174.600 -0.122 0.000 1.012 284 S CA 1.189 59.325 58.200 -0.107 0.000 0.982 284 S CB -1.021 62.124 63.200 -0.091 0.000 0.764 284 S HN 0.245 nan 8.310 nan 0.000 0.506 285 R N 0.087 120.522 120.500 -0.109 0.000 2.206 285 R HA 0.345 4.685 4.340 -0.000 0.000 0.198 285 R C 2.118 178.356 176.300 -0.103 0.000 0.986 285 R CA 0.344 56.374 56.100 -0.116 0.000 1.029 285 R CB -0.297 29.968 30.300 -0.058 0.000 0.966 285 R HN 0.384 nan 8.270 nan 0.000 0.487 286 L N 0.922 122.114 121.223 -0.053 0.000 1.948 286 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 286 L C 2.430 179.268 176.870 -0.053 0.000 1.074 286 L CA 1.342 56.177 54.840 -0.008 0.000 0.753 286 L CB -0.753 41.327 42.059 0.034 0.000 0.888 286 L HN 0.136 nan 8.230 nan 0.000 0.432 287 Q N -0.142 119.624 119.800 -0.057 0.000 2.160 287 Q HA -0.399 3.941 4.340 -0.000 0.000 0.219 287 Q C 2.218 178.155 176.000 -0.105 0.000 1.051 287 Q CA 2.679 58.442 55.803 -0.067 0.000 0.929 287 Q CB -0.831 27.863 28.738 -0.075 0.000 1.059 287 Q HN 0.657 nan 8.270 nan 0.000 0.428 288 A N 0.429 123.127 122.820 -0.204 0.000 1.858 288 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 288 A C 2.202 179.631 177.584 -0.259 0.000 1.190 288 A CA 1.598 53.426 52.037 -0.349 0.000 0.617 288 A CB -0.773 17.806 19.000 -0.702 0.000 0.827 288 A HN 0.366 nan 8.150 nan 0.000 0.443 289 I N -0.402 120.048 120.570 -0.199 0.000 2.127 289 I HA -0.290 3.879 4.170 -0.000 0.000 0.241 289 I C 2.512 178.632 176.117 0.004 0.000 1.075 289 I CA 1.447 62.705 61.300 -0.070 0.000 1.334 289 I CB -0.458 37.468 38.000 -0.123 0.000 1.040 289 I HN 0.358 nan 8.210 nan 0.000 0.405 290 L N 0.768 121.998 121.223 0.010 0.000 2.089 290 L HA -0.227 4.113 4.340 -0.000 0.000 0.213 290 L C 2.397 179.302 176.870 0.059 0.000 1.079 290 L CA 1.913 56.781 54.840 0.047 0.000 0.758 290 L CB -0.883 41.197 42.059 0.035 0.000 0.891 290 L HN 0.380 nan 8.230 nan 0.000 0.433 291 G N -0.236 108.585 108.800 0.036 0.000 2.736 291 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.214 291 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.214 291 G C 0.853 175.852 174.900 0.166 0.000 1.327 291 G CA 1.057 46.214 45.100 0.095 0.000 0.818 291 G HN 0.408 nan 8.290 nan 0.000 0.611 292 D N -0.162 120.303 120.400 0.110 0.000 2.200 292 D HA -0.153 4.487 4.640 -0.000 0.000 0.192 292 D C 2.575 178.968 176.300 0.155 0.000 1.008 292 D CA 1.331 55.414 54.000 0.139 0.000 0.872 292 D CB -0.377 40.517 40.800 0.156 0.000 0.923 292 D HN 0.166 nan 8.370 nan 0.000 0.447 293 V N -0.055 119.934 119.914 0.124 0.000 2.295 293 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 293 V C 2.502 178.657 176.094 0.102 0.000 1.049 293 V CA 1.377 63.745 62.300 0.113 0.000 1.024 293 V CB -0.458 31.433 31.823 0.113 0.000 0.648 293 V HN 0.419 nan 8.190 nan 0.000 0.447 294 C N -1.134 118.222 119.300 0.094 0.000 2.432 294 C HA -0.103 4.357 4.460 -0.000 0.000 0.280 294 C C 2.501 177.487 174.990 -0.007 0.000 1.353 294 C CA 0.475 59.512 59.018 0.032 0.000 1.766 294 C CB -1.377 26.361 27.740 -0.004 0.000 1.924 294 C HN 0.611 nan 8.230 nan 0.000 0.509 295 H N -0.022 119.068 119.070 0.034 0.000 2.266 295 H HA -0.010 4.546 4.556 -0.000 0.000 0.309 295 H C 2.206 177.552 175.328 0.030 0.000 1.054 295 H CA 1.576 57.645 56.048 0.034 0.000 1.328 295 H CB -0.504 29.286 29.762 0.047 0.000 1.407 295 H HN 0.210 nan 8.280 nan 0.000 0.508 296 I N 1.297 121.977 120.570 0.183 0.000 2.103 296 I HA -0.396 3.774 4.170 -0.000 0.000 0.241 296 I C 2.814 178.973 176.117 0.069 0.000 1.036 296 I CA 1.713 63.075 61.300 0.104 0.000 1.300 296 I CB -0.638 37.413 38.000 0.085 0.000 1.010 296 I HN 0.280 nan 8.210 nan 0.000 0.406 297 R N 0.605 121.140 120.500 0.058 0.000 2.179 297 R HA -0.325 4.015 4.340 -0.000 0.000 0.238 297 R C 2.328 178.635 176.300 0.012 0.000 1.119 297 R CA 2.471 58.587 56.100 0.028 0.000 0.915 297 R CB -0.879 29.431 30.300 0.015 0.000 0.870 297 R HN 0.448 nan 8.270 nan 0.000 0.432 298 E N 0.557 120.757 120.200 0.000 0.000 2.147 298 E HA -0.263 4.087 4.350 -0.000 0.000 0.199 298 E C 1.946 178.552 176.600 0.009 0.000 1.005 298 E CA 2.160 58.551 56.400 -0.015 0.000 0.810 298 E CB -0.168 29.502 29.700 -0.050 0.000 0.736 298 E HN 0.649 nan 8.360 nan 0.000 0.460 299 Q N 0.127 119.949 119.800 0.036 0.000 2.002 299 Q HA -0.149 4.191 4.340 -0.000 0.000 0.204 299 Q C 1.536 177.550 176.000 0.023 0.000 0.988 299 Q CA 0.839 56.665 55.803 0.039 0.000 0.843 299 Q CB -0.477 28.292 28.738 0.051 0.000 0.908 299 Q HN 0.183 nan 8.270 nan 0.000 0.420 303 V N 4.938 124.858 119.914 0.010 0.000 2.529 303 V HA 0.050 4.170 4.120 -0.000 0.000 0.249 303 V C 1.855 177.954 176.094 0.008 0.000 1.021 303 V CA 1.306 63.612 62.300 0.011 0.000 1.203 303 V CB -1.730 30.101 31.823 0.014 0.000 1.136 303 V HN 0.796 nan 8.190 nan 0.000 0.474 304 T N 3.584 118.142 114.554 0.006 0.000 2.142 304 T HA -0.327 4.023 4.350 -0.000 0.000 0.179 304 T C 1.211 175.914 174.700 0.005 0.000 1.682 304 T CA 1.912 64.015 62.100 0.005 0.000 0.955 304 T CB -0.565 68.306 68.868 0.004 0.000 0.784 304 T HN 0.973 nan 8.240 nan 0.000 0.441 305 G N 1.303 110.106 108.800 0.005 0.000 4.876 305 G HA2 0.595 4.555 3.960 -0.000 0.000 0.304 305 G HA3 0.595 4.555 3.960 -0.000 0.000 0.304 305 G C 0.098 175.001 174.900 0.005 0.000 1.396 305 G CA -0.697 44.406 45.100 0.004 0.000 0.978 305 G HN 0.647 nan 8.290 nan 0.000 0.565 306 I N -0.617 119.957 120.570 0.007 0.000 3.327 306 I HA 0.083 4.253 4.170 -0.000 0.000 0.280 306 I C 0.727 176.849 176.117 0.008 0.000 1.207 306 I CA -0.668 60.637 61.300 0.008 0.000 1.280 306 I CB 0.569 38.576 38.000 0.012 0.000 1.417 306 I HN 0.096 nan 8.210 nan 0.000 0.639 307 N N 2.067 120.773 118.700 0.009 0.000 3.250 307 N HA 0.024 4.764 4.740 -0.000 0.000 0.307 307 N C 1.288 176.807 175.510 0.015 0.000 1.355 307 N CA 0.022 53.078 53.050 0.009 0.000 1.192 307 N CB -0.268 38.223 38.487 0.007 0.000 1.478 307 N HN 0.567 nan 8.380 nan 0.000 0.543 308 R N 0.634 121.145 120.500 0.017 0.000 2.431 308 R HA -0.335 4.005 4.340 -0.000 0.000 0.236 308 R C 1.382 177.703 176.300 0.035 0.000 0.999 308 R CA 2.476 58.592 56.100 0.026 0.000 0.876 308 R CB -0.327 29.988 30.300 0.025 0.000 0.940 308 R HN 0.565 nan 8.270 nan 0.000 0.433 309 E N 0.175 120.396 120.200 0.035 0.000 2.033 309 E HA -0.231 4.119 4.350 -0.000 0.000 0.199 309 E C 2.211 178.836 176.600 0.041 0.000 1.011 309 E CA 1.684 58.112 56.400 0.047 0.000 0.815 309 E CB -0.218 29.509 29.700 0.044 0.000 0.755 309 E HN 0.477 nan 8.360 nan 0.000 0.451 310 L N 0.333 121.570 121.223 0.023 0.000 1.941 310 L HA -0.277 4.063 4.340 -0.000 0.000 0.224 310 L C 2.544 179.417 176.870 0.005 0.000 1.081 310 L CA 1.125 55.969 54.840 0.007 0.000 0.784 310 L CB -0.529 41.531 42.059 0.001 0.000 0.894 310 L HN 0.316 nan 8.230 nan 0.000 0.436 311 L N 0.048 121.277 121.223 0.011 0.000 1.980 311 L HA -0.355 3.985 4.340 -0.000 0.000 0.232 311 L C 2.503 179.386 176.870 0.021 0.000 1.092 311 L CA 2.290 57.139 54.840 0.015 0.000 0.808 311 L CB -1.299 40.775 42.059 0.025 0.000 0.908 311 L HN 0.319 nan 8.230 nan 0.000 0.442 312 I N -0.863 119.732 120.570 0.042 0.000 2.248 312 I HA -0.339 3.831 4.170 -0.000 0.000 0.248 312 I C 2.037 178.190 176.117 0.060 0.000 1.107 312 I CA 1.757 63.095 61.300 0.063 0.000 1.373 312 I CB -0.644 37.407 38.000 0.086 0.000 1.055 312 I HN 0.339 nan 8.210 nan 0.000 0.418 313 T N -0.654 113.927 114.554 0.044 0.000 3.113 313 T HA -0.138 4.212 4.350 -0.000 0.000 0.263 313 T C 1.345 175.981 174.700 -0.107 0.000 1.143 313 T CA 1.388 63.485 62.100 -0.004 0.000 1.090 313 T CB -0.255 68.615 68.868 0.003 0.000 0.922 313 T HN 0.455 nan 8.240 nan 0.000 0.521 314 D N 0.448 120.809 120.400 -0.065 0.000 2.338 314 D HA 0.107 4.747 4.640 -0.000 0.000 0.224 314 D C 1.942 178.187 176.300 -0.092 0.000 0.967 314 D CA 0.111 54.055 54.000 -0.093 0.000 0.896 314 D CB -0.270 40.490 40.800 -0.065 0.000 1.028 314 D HN 0.233 nan 8.370 nan 0.000 0.493 315 L N 0.458 121.657 121.223 -0.041 0.000 1.971 315 L HA -0.180 4.159 4.340 -0.000 0.000 0.215 315 L C 2.341 179.180 176.870 -0.051 0.000 1.072 315 L CA 1.288 56.115 54.840 -0.022 0.000 0.758 315 L CB -0.367 41.713 42.059 0.036 0.000 0.889 315 L HN 0.175 nan 8.230 nan 0.000 0.433 316 L N -0.566 120.657 121.223 -0.000 0.000 1.944 316 L HA -0.331 4.009 4.340 -0.000 0.000 0.218 316 L C 2.620 179.457 176.870 -0.055 0.000 1.075 316 L CA 1.903 56.768 54.840 0.042 0.000 0.767 316 L CB -0.851 41.298 42.059 0.150 0.000 0.890 316 L HN 0.360 nan 8.230 nan 0.000 0.434 317 L N -0.701 120.442 121.223 -0.133 0.000 2.021 317 L HA -0.307 4.033 4.340 -0.000 0.000 0.215 317 L C 2.860 179.613 176.870 -0.196 0.000 1.074 317 L CA 1.551 56.286 54.840 -0.174 0.000 0.760 317 L CB -0.715 41.196 42.059 -0.246 0.000 0.889 317 L HN 0.342 nan 8.230 nan 0.000 0.433 318 R N 0.652 121.000 120.500 -0.253 0.000 2.073 318 R HA -0.173 4.167 4.340 -0.000 0.000 0.234 318 R C 2.355 178.255 176.300 -0.667 0.000 1.134 318 R CA 1.528 57.386 56.100 -0.404 0.000 0.952 318 R CB -0.236 29.829 30.300 -0.391 0.000 0.850 318 R HN 0.317 nan 8.270 nan 0.000 0.433 319 I N 0.946 121.203 120.570 -0.522 0.000 2.113 319 I HA -0.338 3.832 4.170 -0.000 0.000 0.242 319 I C 2.246 178.087 176.117 -0.460 0.000 1.064 319 I CA 1.750 62.742 61.300 -0.512 0.000 1.320 319 I CB -0.517 37.138 38.000 -0.574 0.000 1.028 319 I HN 0.382 nan 8.210 nan 0.000 0.406 320 E N -0.266 119.741 120.200 -0.321 0.000 2.114 320 E HA -0.339 4.010 4.350 -0.000 0.000 0.199 320 E C 2.085 178.622 176.600 -0.105 0.000 1.008 320 E CA 1.861 58.176 56.400 -0.141 0.000 0.810 320 E CB -0.235 29.458 29.700 -0.012 0.000 0.739 320 E HN 0.504 nan 8.360 nan 0.000 0.456 321 H N -0.231 118.672 119.070 -0.278 0.000 2.319 321 H HA -0.191 4.365 4.556 -0.000 0.000 0.299 321 H C 1.608 176.843 175.328 -0.155 0.000 1.092 321 H CA 1.946 57.855 56.048 -0.232 0.000 1.302 321 H CB -0.391 29.186 29.762 -0.309 0.000 1.373 321 H HN 0.189 nan 8.280 nan 0.000 0.497 322 Y N 0.436 120.606 120.300 -0.216 0.000 2.151 322 Y HA -0.241 4.309 4.550 0.000 0.000 0.284 322 Y C 2.814 178.577 175.900 -0.227 0.000 1.166 322 Y CA 1.285 59.224 58.100 -0.268 0.000 1.163 322 Y CB -1.005 37.327 38.460 -0.213 0.000 0.974 322 Y HN 0.213 nan 8.280 nan 0.000 0.511 323 L N -0.632 120.572 121.223 -0.032 0.000 1.970 323 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 323 L C 1.177 178.025 176.870 -0.037 0.000 1.071 323 L CA 0.993 55.819 54.840 -0.023 0.000 0.751 323 L CB -0.911 41.148 42.059 -0.001 0.000 0.889 323 L HN 0.181 nan 8.230 nan 0.000 0.432 324 Q N 0.652 120.419 119.800 -0.056 0.000 2.431 324 Q HA -0.056 4.284 4.340 -0.000 0.000 0.349 324 Q C -2.175 173.786 176.000 -0.065 0.000 1.119 324 Q CA -0.325 55.450 55.803 -0.047 0.000 1.065 324 Q CB 0.063 28.780 28.738 -0.035 0.000 1.149 324 Q HN 0.053 nan 8.270 nan 0.000 0.403 325 P HA 0.233 nan 4.420 nan 0.000 0.274 325 P C 0.440 177.716 177.300 -0.040 0.000 1.246 325 P CA 0.552 63.633 63.100 -0.033 0.000 0.795 325 P CB 0.834 32.525 31.700 -0.014 0.000 1.006 326 G N -0.926 107.852 108.800 -0.036 0.000 2.550 326 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.233 326 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.233 326 G C 0.193 175.064 174.900 -0.048 0.000 1.170 326 G CA 0.257 45.339 45.100 -0.030 0.000 0.693 326 G HN 0.592 nan 8.290 nan 0.000 0.512 327 V N 1.508 121.364 119.914 -0.098 0.000 2.953 327 V HA 0.311 4.431 4.120 -0.000 0.000 0.304 327 V C 1.207 177.240 176.094 -0.102 0.000 1.138 327 V CA 0.751 62.946 62.300 -0.175 0.000 1.266 327 V CB 1.518 33.064 31.823 -0.461 0.000 0.923 327 V HN 1.015 nan 8.190 nan 0.000 0.505 328 V N 6.625 126.506 119.914 -0.055 0.000 2.472 328 V HA 0.512 4.632 4.120 -0.000 0.000 0.290 328 V C -0.203 175.882 176.094 -0.016 0.000 1.037 328 V CA -0.642 61.641 62.300 -0.029 0.000 0.908 328 V CB 1.574 33.392 31.823 -0.009 0.000 0.985 328 V HN 0.676 nan 8.190 nan 0.000 0.454 329 L N 7.026 128.215 121.223 -0.058 0.000 2.312 329 L HA 0.497 4.837 4.340 -0.000 0.000 0.281 329 L C -2.012 174.783 176.870 -0.124 0.000 1.070 329 L CA -1.748 53.017 54.840 -0.125 0.000 0.805 329 L CB 1.015 42.954 42.059 -0.200 0.000 1.174 329 L HN 0.528 nan 8.230 nan 0.000 0.434 330 P HA 0.080 nan 4.420 nan 0.000 0.262 330 P C -0.860 176.374 177.300 -0.110 0.000 1.182 330 P CA 0.009 63.032 63.100 -0.129 0.000 0.761 330 P CB 0.666 32.268 31.700 -0.163 0.000 0.795 331 V N 5.617 125.497 119.914 -0.055 0.000 2.769 331 V HA 0.404 4.524 4.120 -0.000 0.000 0.312 331 V C -1.988 174.147 176.094 0.069 0.000 1.061 331 V CA -1.736 60.558 62.300 -0.010 0.000 0.931 331 V CB 1.596 33.416 31.823 -0.005 0.000 1.010 331 V HN 0.512 nan 8.190 nan 0.000 0.433 332 P HA 0.280 nan 4.420 nan 0.000 0.269 332 P C -0.842 176.569 177.300 0.186 0.000 1.215 332 P CA 0.134 63.336 63.100 0.171 0.000 0.780 332 P CB 0.295 32.039 31.700 0.074 0.000 0.898 333 H N 0.926 120.001 119.070 0.008 0.000 3.218 333 H HA 0.687 5.243 4.556 -0.000 0.000 0.303 333 H C -0.356 174.977 175.328 0.007 0.000 1.605 333 H CA -0.777 55.272 56.048 0.001 0.000 1.298 333 H CB 0.511 30.267 29.762 -0.010 0.000 1.856 333 H HN 0.211 nan 8.280 nan 0.000 0.656 334 L N 0.000 121.281 121.223 0.097 0.000 2.949 334 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 334 L CA 0.000 54.864 54.840 0.040 0.000 0.813 334 L CB 0.000 42.035 42.059 -0.041 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502