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 1v0v_1_A DATA FIRST_RESID 6 DATA SEQUENCE SATPHLDAVE QTLRQVSPGL EGDVWERTSG NKLDGSAADP SDWLLQTPGc DATA SEQUENCE WGDDKcADRV GTKRLLAKMT ENIGNATRTV DISTLAPFPN GAFQDAIVAG DATA SEQUENCE LKESAAKGNK LKVRILVGAA PXXXXXVIPS KYRDELTAKL GKAAENITLN DATA SEQUENCE VASMTTSKTA FSWNHSKILV VDGQSALTGG INSWKDDYLD TTHPVSDVDL DATA SEQUENCE ALTGPAAGSA GRYLDTLWTW TcQNKSNIAS VWFAASGNAG cMPTMHKDTN DATA SEQUENCE PKASPATGNV PVIAVGGLGV GIKDVDPKST FRPDLXXXPT ASDTKcVXVG DATA SEQUENCE LHDNTNADRD YDTVNPEESA LRALVASAKG HIEISQQDLN ATcPPLPRYD DATA SEQUENCE IRLYDALAAK MAAGVKVRIV VSDPANRXXX XXXGYSQIKS LSEISDTLRN DATA SEQUENCE RLANITGGQQ AXAKTAMcSN LQLATFRSSP NGKWADGHPY AQHHKLVSVD DATA SEQUENCE SSTFYIGSKN LYPSWLQDFG YIVESPEAAK QLDAKLLDPQ WKYSQETATV DATA SEQUENCE DYARGIcN 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.598 174.600 -0.004 0.000 1.055 6 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 6 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 7 A N 1.724 124.544 122.820 0.001 0.000 2.119 7 A HA 0.243 4.565 4.320 0.002 0.000 0.217 7 A C 1.209 178.804 177.584 0.018 0.000 1.153 7 A CA 1.577 53.619 52.037 0.008 0.000 0.692 7 A CB -0.579 18.422 19.000 0.003 0.000 0.799 7 A HN 1.524 nan 8.150 nan 0.000 0.458 8 T N -3.501 111.062 114.554 0.014 0.000 3.514 8 T HA 0.378 4.729 4.350 0.002 0.000 0.259 8 T C -1.782 172.930 174.700 0.020 0.000 1.466 8 T CA -1.058 61.061 62.100 0.031 0.000 1.562 8 T CB 1.135 70.010 68.868 0.013 0.000 0.924 8 T HN 0.154 nan 8.240 nan 0.000 0.678 9 P HA -0.135 nan 4.420 nan 0.000 0.218 9 P C 0.804 178.009 177.300 -0.158 0.000 1.149 9 P CA 1.310 64.343 63.100 -0.112 0.000 0.817 9 P CB 0.115 31.696 31.700 -0.198 0.000 0.785 10 H N -0.268 118.777 119.070 -0.042 0.000 2.333 10 H HA 0.058 4.615 4.556 0.001 0.000 0.302 10 H C 2.239 177.534 175.328 -0.054 0.000 1.075 10 H CA 1.023 57.041 56.048 -0.050 0.000 1.348 10 H CB -1.099 28.631 29.762 -0.055 0.000 1.393 10 H HN 0.001 nan 8.280 nan 0.000 0.509 11 L N 0.360 121.628 121.223 0.076 0.000 2.131 11 L HA -0.168 4.173 4.340 0.002 0.000 0.210 11 L C 1.669 178.538 176.870 -0.001 0.000 1.092 11 L CA 0.993 55.843 54.840 0.018 0.000 0.759 11 L CB -0.247 41.816 42.059 0.006 0.000 0.903 11 L HN 0.281 nan 8.230 nan 0.000 0.435 12 D N 0.454 120.849 120.400 -0.007 0.000 2.104 12 D HA -0.171 4.470 4.640 0.002 0.000 0.194 12 D C 2.250 178.529 176.300 -0.035 0.000 0.994 12 D CA 1.574 55.564 54.000 -0.016 0.000 0.830 12 D CB -0.075 40.711 40.800 -0.023 0.000 0.959 12 D HN 0.307 nan 8.370 nan 0.000 0.452 13 A N 0.523 123.312 122.820 -0.051 0.000 1.877 13 A HA -0.137 4.184 4.320 0.002 0.000 0.216 13 A C 2.541 180.077 177.584 -0.079 0.000 1.186 13 A CA 1.414 53.412 52.037 -0.064 0.000 0.620 13 A CB -0.830 18.125 19.000 -0.076 0.000 0.822 13 A HN 0.141 nan 8.150 nan 0.000 0.443 14 V N 0.209 120.077 119.914 -0.076 0.000 2.287 14 V HA -0.302 3.819 4.120 0.002 0.000 0.248 14 V C 2.561 178.546 176.094 -0.183 0.000 1.053 14 V CA 2.402 64.629 62.300 -0.121 0.000 1.027 14 V CB -0.830 30.937 31.823 -0.092 0.000 0.646 14 V HN 0.796 nan 8.190 nan 0.000 0.447 15 E N -0.229 119.899 120.200 -0.120 0.000 2.085 15 E HA -0.293 4.058 4.350 0.002 0.000 0.194 15 E C 2.276 178.795 176.600 -0.134 0.000 0.994 15 E CA 1.644 57.976 56.400 -0.112 0.000 0.801 15 E CB -0.102 29.624 29.700 0.043 0.000 0.743 15 E HN 0.685 nan 8.360 nan 0.000 0.453 16 Q N -0.445 119.301 119.800 -0.090 0.000 2.119 16 Q HA -0.114 4.227 4.340 0.002 0.000 0.201 16 Q C 2.233 178.158 176.000 -0.125 0.000 0.972 16 Q CA 1.780 57.540 55.803 -0.070 0.000 0.847 16 Q CB 0.015 28.728 28.738 -0.042 0.000 0.903 16 Q HN 0.294 nan 8.270 nan 0.000 0.433 17 T N 1.560 116.009 114.554 -0.176 0.000 2.708 17 T HA -0.101 4.251 4.350 0.002 0.000 0.266 17 T C 1.873 176.354 174.700 -0.365 0.000 1.037 17 T CA 0.880 62.845 62.100 -0.226 0.000 1.146 17 T CB -0.188 68.552 68.868 -0.212 0.000 0.865 17 T HN 0.186 nan 8.240 nan 0.000 0.435 18 L N 0.361 121.261 121.223 -0.537 0.000 2.131 18 L HA -0.034 4.307 4.340 0.002 0.000 0.210 18 L C 2.775 179.273 176.870 -0.621 0.000 1.092 18 L CA 1.196 55.496 54.840 -0.900 0.000 0.759 18 L CB -0.437 40.581 42.059 -1.735 0.000 0.903 18 L HN 0.146 nan 8.230 nan 0.000 0.435 19 R N -0.394 119.936 120.500 -0.283 0.000 2.148 19 R HA -0.104 4.237 4.340 0.002 0.000 0.223 19 R C 2.286 178.597 176.300 0.018 0.000 1.088 19 R CA 0.813 56.966 56.100 0.090 0.000 0.985 19 R CB 0.143 30.544 30.300 0.167 0.000 0.880 19 R HN 0.430 nan 8.270 nan 0.000 0.451 20 Q N -0.576 119.176 119.800 -0.079 0.000 2.163 20 Q HA -0.056 4.285 4.340 0.002 0.000 0.198 20 Q C 2.075 178.000 176.000 -0.125 0.000 0.954 20 Q CA 1.236 57.015 55.803 -0.041 0.000 0.851 20 Q CB 0.348 29.080 28.738 -0.010 0.000 0.928 20 Q HN 0.223 nan 8.270 nan 0.000 0.459 21 V N 0.311 119.998 119.914 -0.377 0.000 2.283 21 V HA -0.093 4.028 4.120 0.002 0.000 0.243 21 V C 1.040 176.983 176.094 -0.251 0.000 1.039 21 V CA 1.400 63.323 62.300 -0.629 0.000 1.016 21 V CB 0.123 31.422 31.823 -0.873 0.000 0.650 21 V HN 0.105 nan 8.190 nan 0.000 0.449 22 S N 0.133 115.750 115.700 -0.139 0.000 2.327 22 S HA 0.268 4.739 4.470 0.002 0.000 0.203 22 S C -1.702 173.076 174.600 0.296 0.000 1.326 22 S CA -0.643 57.598 58.200 0.068 0.000 1.248 22 S CB 0.987 64.234 63.200 0.077 0.000 1.199 22 S HN 0.420 nan 8.310 nan 0.000 0.422 23 P HA -0.090 nan 4.420 nan 0.000 0.216 23 P C 1.588 178.982 177.300 0.157 0.000 1.150 23 P CA 1.165 64.402 63.100 0.229 0.000 0.837 23 P CB -0.145 31.635 31.700 0.135 0.000 0.786 24 G N -0.245 108.624 108.800 0.116 0.000 2.598 24 G HA2 -0.075 3.887 3.960 0.002 0.000 0.215 24 G HA3 -0.075 3.887 3.960 0.002 0.000 0.215 24 G C 1.449 176.379 174.900 0.050 0.000 1.131 24 G CA 0.108 45.247 45.100 0.065 0.000 0.785 24 G HN 0.255 nan 8.290 nan 0.000 0.539 25 L N -0.070 121.213 121.223 0.100 0.000 2.640 25 L HA 0.261 4.602 4.340 0.002 0.000 0.230 25 L C 0.916 177.694 176.870 -0.153 0.000 1.123 25 L CA -0.226 54.655 54.840 0.068 0.000 0.900 25 L CB 0.190 42.362 42.059 0.188 0.000 1.146 25 L HN 0.194 nan 8.230 nan 0.000 0.484 26 E N 0.699 120.697 120.200 -0.337 0.000 2.415 26 E HA 0.202 4.553 4.350 0.002 0.000 0.263 26 E C 1.140 177.435 176.600 -0.508 0.000 0.995 26 E CA 0.944 56.787 56.400 -0.929 0.000 0.915 26 E CB 0.501 29.721 29.700 -0.801 0.000 0.951 26 E HN 0.312 nan 8.360 nan 0.000 0.449 27 G N 4.512 113.006 108.800 -0.510 0.000 2.345 27 G HA2 -0.263 3.698 3.960 0.002 0.000 0.218 27 G HA3 -0.263 3.698 3.960 0.002 0.000 0.218 27 G C 0.698 175.535 174.900 -0.104 0.000 1.058 27 G CA 0.360 45.323 45.100 -0.229 0.000 0.632 27 G HN 0.660 nan 8.290 nan 0.000 0.508 28 D N -0.236 120.114 120.400 -0.084 0.000 2.725 28 D HA 0.217 4.858 4.640 0.002 0.000 0.269 28 D C 2.408 178.790 176.300 0.137 0.000 1.018 28 D CA 1.311 55.326 54.000 0.025 0.000 0.956 28 D CB 0.164 40.976 40.800 0.020 0.000 1.141 28 D HN 0.336 nan 8.370 nan 0.000 0.478 29 V N 0.767 120.777 119.914 0.160 0.000 3.431 29 V HA 0.112 4.233 4.120 0.002 0.000 0.253 29 V C 0.392 176.707 176.094 0.369 0.000 1.184 29 V CA 0.180 62.681 62.300 0.334 0.000 1.104 29 V CB 0.413 32.416 31.823 0.301 0.000 0.799 29 V HN 0.267 nan 8.190 nan 0.000 0.462 30 W N 0.096 121.457 121.300 0.102 0.000 3.083 30 W HA 0.826 5.488 4.660 0.003 0.000 0.333 30 W C -1.287 175.270 176.519 0.063 0.000 1.217 30 W CA -0.858 56.522 57.345 0.058 0.000 1.170 30 W CB 1.954 31.413 29.460 -0.001 0.000 1.437 30 W HN 0.038 nan 8.180 nan 0.000 0.557 31 E N 2.021 122.320 120.200 0.165 0.000 2.451 31 E HA 0.241 4.592 4.350 0.002 0.000 0.295 31 E C -1.745 174.938 176.600 0.138 0.000 0.966 31 E CA -0.642 55.712 56.400 -0.076 0.000 0.808 31 E CB 2.492 32.151 29.700 -0.069 0.000 1.242 31 E HN 0.583 nan 8.360 nan 0.000 0.412 32 R N 2.580 123.153 120.500 0.122 0.000 2.254 32 R HA 0.451 4.792 4.340 0.002 0.000 0.318 32 R C -0.715 175.614 176.300 0.048 0.000 1.031 32 R CA 0.147 56.323 56.100 0.127 0.000 0.905 32 R CB 0.980 31.377 30.300 0.162 0.000 1.050 32 R HN 0.595 nan 8.270 nan 0.000 0.456 33 T N 0.252 114.827 114.554 0.034 0.000 2.916 33 T HA 0.568 4.919 4.350 0.002 0.000 0.292 33 T C -0.236 174.456 174.700 -0.013 0.000 1.064 33 T CA -0.840 61.265 62.100 0.007 0.000 1.011 33 T CB 1.743 70.617 68.868 0.009 0.000 1.152 33 T HN 0.576 nan 8.240 nan 0.000 0.510 34 S N -0.748 114.941 115.700 -0.018 0.000 2.726 34 S HA 0.781 5.252 4.470 0.002 0.000 0.308 34 S C 1.023 175.602 174.600 -0.036 0.000 1.115 34 S CA -0.285 57.897 58.200 -0.030 0.000 0.965 34 S CB 0.915 64.103 63.200 -0.020 0.000 1.145 34 S HN 2.437 nan 8.310 nan 0.000 0.532 35 G N 0.760 109.534 108.800 -0.043 0.000 2.132 35 G HA2 -0.196 3.765 3.960 0.002 0.000 0.234 35 G HA3 -0.196 3.765 3.960 0.002 0.000 0.234 35 G C -0.168 174.701 174.900 -0.053 0.000 0.989 35 G CA -0.123 44.953 45.100 -0.040 0.000 0.676 35 G HN 0.731 nan 8.290 nan 0.000 0.522 36 N N 0.058 118.709 118.700 -0.080 0.000 2.434 36 N HA 0.565 5.306 4.740 0.002 0.000 0.266 36 N C -0.181 175.261 175.510 -0.114 0.000 1.223 36 N CA -0.089 52.897 53.050 -0.107 0.000 0.972 36 N CB 1.261 39.651 38.487 -0.161 0.000 1.207 36 N HN 0.388 nan 8.380 nan 0.000 0.525 37 K N 0.952 121.277 120.400 -0.124 0.000 2.482 37 K HA 0.330 4.652 4.320 0.002 0.000 0.251 37 K C -1.094 175.409 176.600 -0.162 0.000 0.936 37 K CA -0.522 55.693 56.287 -0.121 0.000 0.791 37 K CB 1.218 33.679 32.500 -0.065 0.000 1.213 37 K HN 0.391 nan 8.250 nan 0.000 0.428 38 L N 3.167 124.243 121.223 -0.245 0.000 2.410 38 L HA 0.095 4.436 4.340 0.002 0.000 0.273 38 L C 0.265 177.097 176.870 -0.064 0.000 1.144 38 L CA -0.092 54.553 54.840 -0.324 0.000 0.863 38 L CB 0.449 41.959 42.059 -0.916 0.000 1.140 38 L HN 0.615 nan 8.230 nan 0.000 0.463 39 D N 3.202 123.656 120.400 0.090 0.000 2.767 39 D HA 0.237 4.878 4.640 0.002 0.000 0.241 39 D C 0.415 176.842 176.300 0.212 0.000 1.187 39 D CA -0.113 53.963 54.000 0.126 0.000 0.999 39 D CB 0.375 41.233 40.800 0.097 0.000 1.042 39 D HN 0.549 nan 8.370 nan 0.000 0.510 40 G N 0.007 108.961 108.800 0.257 0.000 2.522 40 G HA2 0.437 4.398 3.960 0.002 0.000 0.304 40 G HA3 0.437 4.398 3.960 0.002 0.000 0.304 40 G C 0.079 175.062 174.900 0.138 0.000 1.210 40 G CA -0.523 44.720 45.100 0.239 0.000 0.960 40 G HN 0.332 nan 8.290 nan 0.000 0.497 41 S N -0.884 114.878 115.700 0.104 0.000 2.652 41 S HA 0.510 4.981 4.470 0.002 0.000 0.270 41 S C 1.613 176.253 174.600 0.068 0.000 1.243 41 S CA 0.190 58.434 58.200 0.073 0.000 0.999 41 S CB 1.525 64.758 63.200 0.055 0.000 0.973 41 S HN 1.228 nan 8.310 nan 0.000 0.544 42 A N 1.554 124.406 122.820 0.053 0.000 1.908 42 A HA 0.100 4.421 4.320 0.002 0.000 0.218 42 A C 2.320 179.930 177.584 0.043 0.000 1.181 42 A CA 1.868 53.932 52.037 0.046 0.000 0.627 42 A CB -1.614 17.408 19.000 0.037 0.000 0.818 42 A HN 1.340 nan 8.150 nan 0.000 0.445 43 A N -1.834 121.009 122.820 0.039 0.000 1.970 43 A HA 0.090 4.411 4.320 0.002 0.000 0.216 43 A C 0.906 178.511 177.584 0.035 0.000 1.170 43 A CA 1.520 53.577 52.037 0.034 0.000 0.645 43 A CB 0.016 19.033 19.000 0.029 0.000 0.816 43 A HN 0.340 nan 8.150 nan 0.000 0.447 44 D N -1.914 118.511 120.400 0.040 0.000 2.517 44 D HA 0.235 4.877 4.640 0.002 0.000 0.263 44 D C -2.288 174.043 176.300 0.051 0.000 1.233 44 D CA -1.502 52.519 54.000 0.034 0.000 0.849 44 D CB 1.061 41.873 40.800 0.021 0.000 1.261 44 D HN 0.011 nan 8.370 nan 0.000 0.516 45 P HA -0.126 nan 4.420 nan 0.000 0.223 45 P C 1.138 178.563 177.300 0.207 0.000 1.144 45 P CA 0.730 63.915 63.100 0.140 0.000 0.783 45 P CB 0.139 31.918 31.700 0.132 0.000 0.771 46 S N -0.205 115.535 115.700 0.067 0.000 2.562 46 S HA -0.071 4.400 4.470 0.002 0.000 0.221 46 S C 1.245 175.572 174.600 -0.454 0.000 0.975 46 S CA 0.468 58.585 58.200 -0.137 0.000 0.918 46 S CB -1.052 62.065 63.200 -0.139 0.000 0.772 46 S HN 0.144 nan 8.310 nan 0.000 0.531 47 D N 1.543 121.841 120.400 -0.169 0.000 2.336 47 D HA -0.086 4.555 4.640 0.002 0.000 0.229 47 D C 1.610 177.866 176.300 -0.073 0.000 1.061 47 D CA -0.167 53.742 54.000 -0.151 0.000 0.875 47 D CB -1.003 39.774 40.800 -0.038 0.000 0.904 47 D HN 0.767 nan 8.370 nan 0.000 0.525 48 W N 0.203 121.532 121.300 0.047 0.000 2.387 48 W HA -0.053 4.608 4.660 0.001 0.000 0.272 48 W C -0.021 176.536 176.519 0.063 0.000 1.224 48 W CA -0.402 56.975 57.345 0.054 0.000 1.210 48 W CB -0.793 28.699 29.460 0.054 0.000 1.125 48 W HN -0.016 nan 8.180 nan 0.000 0.572 49 L N 2.696 123.473 121.223 -0.744 0.000 2.356 49 L HA 0.239 4.580 4.340 0.002 0.000 0.282 49 L C 0.067 176.798 176.870 -0.232 0.000 1.132 49 L CA -0.192 54.241 54.840 -0.680 0.000 0.923 49 L CB -0.033 41.308 42.059 -1.197 0.000 1.278 49 L HN -0.060 nan 8.230 nan 0.000 0.436 50 L N 5.883 127.086 121.223 -0.034 0.000 2.480 50 L HA 0.210 4.551 4.340 0.002 0.000 0.243 50 L C 0.659 177.561 176.870 0.054 0.000 1.315 50 L CA -0.311 54.544 54.840 0.026 0.000 1.231 50 L CB -0.473 41.629 42.059 0.072 0.000 1.444 50 L HN 0.663 nan 8.230 nan 0.000 0.409 51 Q N -0.014 119.815 119.800 0.048 0.000 2.392 51 Q HA 0.290 4.631 4.340 0.002 0.000 0.262 51 Q C -0.224 175.835 176.000 0.099 0.000 1.003 51 Q CA -0.138 55.734 55.803 0.115 0.000 0.888 51 Q CB 1.473 30.313 28.738 0.169 0.000 1.260 51 Q HN 0.183 nan 8.270 nan 0.000 0.435 52 T N 1.176 115.800 114.554 0.118 0.000 2.912 52 T HA 0.400 4.751 4.350 0.002 0.000 0.299 52 T C -2.242 172.506 174.700 0.080 0.000 1.052 52 T CA -2.061 60.096 62.100 0.096 0.000 0.996 52 T CB 1.669 70.617 68.868 0.133 0.000 1.070 52 T HN 0.584 nan 8.240 nan 0.000 0.465 53 P HA 0.210 nan 4.420 nan 0.000 0.231 53 P C 0.787 178.066 177.300 -0.034 0.000 1.168 53 P CA 0.734 63.834 63.100 0.001 0.000 0.779 53 P CB -0.193 31.499 31.700 -0.012 0.000 0.844 54 G N 1.203 109.934 108.800 -0.115 0.000 2.353 54 G HA2 -0.208 3.753 3.960 0.002 0.000 0.294 54 G HA3 -0.208 3.753 3.960 0.002 0.000 0.294 54 G C 0.204 175.045 174.900 -0.098 0.000 1.077 54 G CA -0.073 44.965 45.100 -0.104 0.000 1.098 54 G HN 0.628 nan 8.290 nan 0.000 0.511 55 c N -2.107 116.350 118.600 -0.239 0.000 3.359 55 c HA 0.591 5.162 4.570 0.002 0.000 0.194 55 c C 0.525 174.582 174.090 -0.055 0.000 1.659 55 c CA -2.117 54.182 56.329 -0.051 0.000 1.338 55 c CB -1.324 41.200 42.510 0.023 0.000 2.109 55 c HN 0.526 nan 8.230 nan 0.000 0.518 56 W N 1.226 122.576 121.300 0.083 0.000 2.223 56 W HA 0.458 5.119 4.660 0.001 0.000 0.334 56 W C 1.450 177.945 176.519 -0.040 0.000 1.334 56 W CA 1.960 59.323 57.345 0.031 0.000 1.246 56 W CB 0.397 29.941 29.460 0.139 0.000 1.184 56 W HN 1.060 nan 8.180 nan 0.000 0.563 57 G N 1.805 110.564 108.800 -0.067 0.000 2.176 57 G HA2 -0.316 3.645 3.960 0.002 0.000 0.253 57 G HA3 -0.316 3.645 3.960 0.002 0.000 0.253 57 G C -0.410 174.424 174.900 -0.109 0.000 0.979 57 G CA 0.141 45.129 45.100 -0.187 0.000 0.641 57 G HN 0.519 nan 8.290 nan 0.000 0.530 58 D N 0.787 121.162 120.400 -0.041 0.000 2.454 58 D HA 0.457 5.098 4.640 0.002 0.000 0.247 58 D C 1.248 177.623 176.300 0.125 0.000 1.129 58 D CA -0.067 53.959 54.000 0.042 0.000 0.877 58 D CB 0.744 41.588 40.800 0.074 0.000 1.082 58 D HN 0.111 nan 8.370 nan 0.000 0.537 59 D N 2.851 123.311 120.400 0.100 0.000 2.351 59 D HA -0.169 4.472 4.640 0.002 0.000 0.216 59 D C 0.769 177.280 176.300 0.351 0.000 0.968 59 D CA 0.959 55.087 54.000 0.213 0.000 0.899 59 D CB 0.101 40.951 40.800 0.084 0.000 0.907 59 D HN 0.384 nan 8.370 nan 0.000 0.514 60 K N -0.891 119.632 120.400 0.205 0.000 2.393 60 K HA 0.147 4.468 4.320 0.002 0.000 0.193 60 K C 0.324 176.967 176.600 0.072 0.000 1.026 60 K CA 0.164 56.524 56.287 0.121 0.000 1.064 60 K CB 0.030 32.566 32.500 0.060 0.000 0.833 60 K HN 0.107 nan 8.250 nan 0.000 0.521 61 c N 1.390 120.081 118.600 0.151 0.000 3.899 61 c HA -0.236 4.335 4.570 0.002 0.000 0.297 61 c C 1.756 175.844 174.090 -0.002 0.000 1.371 61 c CA 0.073 56.444 56.329 0.070 0.000 2.088 61 c CB -2.001 40.448 42.510 -0.102 0.000 1.346 61 c HN 0.646 nan 8.230 nan 0.000 0.658 62 A N 0.388 123.220 122.820 0.021 0.000 1.872 62 A HA 0.051 4.373 4.320 0.002 0.000 0.214 62 A C 1.127 178.711 177.584 0.000 0.000 1.187 62 A CA 1.841 53.880 52.037 0.004 0.000 0.614 62 A CB -0.211 18.798 19.000 0.016 0.000 0.826 62 A HN 0.806 nan 8.150 nan 0.000 0.442 63 D N 0.041 120.450 120.400 0.015 0.000 2.485 63 D HA 0.281 4.922 4.640 0.002 0.000 0.229 63 D C -0.369 175.939 176.300 0.014 0.000 1.101 63 D CA -0.351 53.658 54.000 0.015 0.000 0.906 63 D CB 0.059 40.876 40.800 0.028 0.000 1.019 63 D HN 0.184 nan 8.370 nan 0.000 0.516 64 R N 3.159 123.656 120.500 -0.005 0.000 3.701 64 R HA 0.102 4.443 4.340 0.002 0.000 0.210 64 R C 1.596 177.896 176.300 -0.001 0.000 1.598 64 R CA -0.178 55.915 56.100 -0.011 0.000 1.427 64 R CB 0.314 30.593 30.300 -0.034 0.000 1.339 64 R HN 0.331 nan 8.270 nan 0.000 0.720 65 V N -0.947 118.977 119.914 0.018 0.000 2.490 65 V HA -0.096 4.025 4.120 0.002 0.000 0.250 65 V C 1.981 178.089 176.094 0.023 0.000 1.061 65 V CA 1.934 64.249 62.300 0.025 0.000 1.064 65 V CB -0.677 31.172 31.823 0.043 0.000 0.670 65 V HN 0.560 nan 8.190 nan 0.000 0.461 66 G N 0.557 109.373 108.800 0.027 0.000 2.453 66 G HA2 -0.222 3.739 3.960 0.002 0.000 0.215 66 G HA3 -0.222 3.739 3.960 0.002 0.000 0.215 66 G C 1.583 176.494 174.900 0.018 0.000 1.201 66 G CA 1.655 46.773 45.100 0.030 0.000 0.784 66 G HN 0.490 nan 8.290 nan 0.000 0.545 67 T N 0.960 115.516 114.554 0.004 0.000 2.684 67 T HA -0.109 4.243 4.350 0.002 0.000 0.267 67 T C 2.332 177.012 174.700 -0.034 0.000 1.036 67 T CA 1.612 63.701 62.100 -0.018 0.000 1.148 67 T CB -0.201 68.642 68.868 -0.042 0.000 0.863 67 T HN 0.317 nan 8.240 nan 0.000 0.436 68 K N 0.559 120.944 120.400 -0.025 0.000 2.032 68 K HA -0.134 4.188 4.320 0.002 0.000 0.209 68 K C 2.544 179.138 176.600 -0.010 0.000 1.048 68 K CA 1.379 57.652 56.287 -0.024 0.000 0.927 68 K CB -0.158 32.334 32.500 -0.014 0.000 0.712 68 K HN 0.057 nan 8.250 nan 0.000 0.441 69 R N 1.606 122.108 120.500 0.003 0.000 2.075 69 R HA -0.114 4.227 4.340 0.002 0.000 0.232 69 R C 2.102 178.416 176.300 0.023 0.000 1.126 69 R CA 1.116 57.225 56.100 0.015 0.000 0.963 69 R CB -0.724 29.587 30.300 0.017 0.000 0.858 69 R HN 0.185 nan 8.270 nan 0.000 0.435 70 L N 0.199 121.435 121.223 0.022 0.000 1.989 70 L HA -0.087 4.254 4.340 0.002 0.000 0.211 70 L C 1.994 178.886 176.870 0.037 0.000 1.071 70 L CA 1.866 56.730 54.840 0.040 0.000 0.749 70 L CB -0.567 41.521 42.059 0.048 0.000 0.890 70 L HN 0.311 nan 8.230 nan 0.000 0.431 71 L N -0.467 120.752 121.223 -0.007 0.000 2.083 71 L HA -0.161 4.181 4.340 0.002 0.000 0.209 71 L C 2.700 179.575 176.870 0.007 0.000 1.083 71 L CA 1.140 55.967 54.840 -0.022 0.000 0.752 71 L CB -0.966 41.034 42.059 -0.098 0.000 0.899 71 L HN 0.427 nan 8.230 nan 0.000 0.433 72 A N -0.031 122.794 122.820 0.007 0.000 1.930 72 A HA -0.222 4.099 4.320 0.002 0.000 0.217 72 A C 2.305 179.910 177.584 0.035 0.000 1.175 72 A CA 1.789 53.837 52.037 0.018 0.000 0.627 72 A CB -0.324 18.685 19.000 0.015 0.000 0.815 72 A HN 0.199 nan 8.150 nan 0.000 0.443 73 K N -0.183 120.243 120.400 0.044 0.000 2.103 73 K HA 0.059 4.381 4.320 0.002 0.000 0.204 73 K C 1.862 178.502 176.600 0.067 0.000 1.052 73 K CA 1.550 57.873 56.287 0.059 0.000 0.945 73 K CB -0.483 32.059 32.500 0.070 0.000 0.722 73 K HN 0.508 nan 8.250 nan 0.000 0.443 74 M N -0.305 119.338 119.600 0.071 0.000 2.080 74 M HA -0.173 4.308 4.480 0.002 0.000 0.260 74 M C 1.878 178.220 176.300 0.071 0.000 1.068 74 M CA 2.176 57.525 55.300 0.082 0.000 1.109 74 M CB -0.519 32.143 32.600 0.103 0.000 1.342 74 M HN 0.088 nan 8.290 nan 0.000 0.405 75 T N -0.344 114.245 114.554 0.057 0.000 2.777 75 T HA -0.162 4.189 4.350 0.002 0.000 0.266 75 T C 1.643 176.370 174.700 0.044 0.000 1.040 75 T CA 1.460 63.589 62.100 0.048 0.000 1.141 75 T CB -0.243 68.645 68.868 0.035 0.000 0.868 75 T HN 0.481 nan 8.240 nan 0.000 0.444 76 E N 1.064 121.291 120.200 0.044 0.000 2.058 76 E HA -0.215 4.136 4.350 0.002 0.000 0.194 76 E C 1.997 178.625 176.600 0.046 0.000 0.997 76 E CA 1.281 57.706 56.400 0.042 0.000 0.801 76 E CB -0.051 29.675 29.700 0.043 0.000 0.746 76 E HN 0.276 nan 8.360 nan 0.000 0.450 77 N N 0.406 119.139 118.700 0.055 0.000 2.142 77 N HA -0.103 4.638 4.740 0.002 0.000 0.186 77 N C 1.899 177.442 175.510 0.055 0.000 1.023 77 N CA 1.087 54.172 53.050 0.059 0.000 0.852 77 N CB -0.170 38.360 38.487 0.071 0.000 0.998 77 N HN 0.269 nan 8.380 nan 0.000 0.424 78 I N -0.071 120.533 120.570 0.057 0.000 2.315 78 I HA -0.113 4.058 4.170 0.002 0.000 0.248 78 I C 2.190 178.332 176.117 0.042 0.000 1.117 78 I CA 1.106 62.439 61.300 0.054 0.000 1.404 78 I CB -0.499 37.538 38.000 0.060 0.000 1.071 78 I HN 0.143 nan 8.210 nan 0.000 0.419 79 G N 0.585 109.408 108.800 0.038 0.000 2.509 79 G HA2 -0.182 3.779 3.960 0.002 0.000 0.218 79 G HA3 -0.182 3.779 3.960 0.002 0.000 0.218 79 G C 1.257 176.173 174.900 0.028 0.000 1.124 79 G CA 0.415 45.533 45.100 0.030 0.000 0.776 79 G HN 0.296 nan 8.290 nan 0.000 0.547 80 N N 0.778 119.497 118.700 0.032 0.000 2.398 80 N HA 0.190 4.931 4.740 0.002 0.000 0.188 80 N C 0.945 176.472 175.510 0.029 0.000 1.122 80 N CA 0.245 53.312 53.050 0.029 0.000 0.866 80 N CB 0.294 38.800 38.487 0.033 0.000 0.970 80 N HN 0.291 nan 8.380 nan 0.000 0.462 81 A N 0.424 123.263 122.820 0.030 0.000 2.511 81 A HA 0.235 4.556 4.320 0.002 0.000 0.242 81 A C 1.343 178.939 177.584 0.020 0.000 1.069 81 A CA 0.280 52.335 52.037 0.029 0.000 0.763 81 A CB 0.153 19.172 19.000 0.031 0.000 1.001 81 A HN 0.339 nan 8.150 nan 0.000 0.498 82 T N -0.725 113.839 114.554 0.017 0.000 2.971 82 T HA 0.232 4.583 4.350 0.002 0.000 0.252 82 T C 1.270 175.973 174.700 0.005 0.000 1.022 82 T CA 0.289 62.395 62.100 0.010 0.000 0.980 82 T CB 0.099 68.971 68.868 0.007 0.000 1.044 82 T HN 0.713 nan 8.240 nan 0.000 0.501 83 R N 0.765 121.269 120.500 0.006 0.000 2.840 83 R HA 0.256 4.597 4.340 0.002 0.000 0.173 83 R C 0.038 176.338 176.300 0.000 0.000 0.791 83 R CA 0.770 56.869 56.100 -0.002 0.000 1.069 83 R CB 0.683 30.977 30.300 -0.011 0.000 1.537 83 R HN 0.465 nan 8.270 nan 0.000 0.609 84 T N -0.887 113.674 114.554 0.012 0.000 2.912 84 T HA 0.657 5.008 4.350 0.002 0.000 0.299 84 T C -0.705 174.017 174.700 0.037 0.000 1.052 84 T CA -0.686 61.425 62.100 0.019 0.000 0.996 84 T CB 2.569 71.453 68.868 0.027 0.000 1.070 84 T HN -0.145 nan 8.240 nan 0.000 0.465 85 V N 2.137 122.072 119.914 0.035 0.000 2.531 85 V HA 0.630 4.751 4.120 0.002 0.000 0.301 85 V C -1.168 174.961 176.094 0.058 0.000 1.034 85 V CA -0.612 61.720 62.300 0.054 0.000 0.865 85 V CB 1.832 33.689 31.823 0.057 0.000 0.995 85 V HN 1.040 nan 8.190 nan 0.000 0.424 86 D N 4.225 124.673 120.400 0.079 0.000 2.542 86 D HA 0.585 5.226 4.640 0.002 0.000 0.252 86 D C -0.990 175.386 176.300 0.128 0.000 1.222 86 D CA -0.081 53.978 54.000 0.098 0.000 0.895 86 D CB 1.504 42.355 40.800 0.085 0.000 1.207 86 D HN 0.409 nan 8.370 nan 0.000 0.558 87 I N 2.029 122.704 120.570 0.175 0.000 2.465 87 I HA 0.348 4.519 4.170 0.002 0.000 0.291 87 I C 0.100 176.337 176.117 0.201 0.000 1.014 87 I CA -0.721 60.677 61.300 0.163 0.000 1.093 87 I CB 1.968 40.065 38.000 0.163 0.000 1.267 87 I HN 0.249 nan 8.210 nan 0.000 0.431 88 S N 3.404 119.183 115.700 0.131 0.000 2.566 88 S HA 0.887 5.358 4.470 0.002 0.000 0.298 88 S C -0.553 174.060 174.600 0.021 0.000 1.083 88 S CA -0.568 57.691 58.200 0.098 0.000 0.978 88 S CB 2.652 65.913 63.200 0.102 0.000 1.073 88 S HN 0.716 nan 8.310 nan 0.000 0.491 89 T N 0.189 114.733 114.554 -0.016 0.000 2.658 89 T HA 0.479 4.830 4.350 0.002 0.000 0.305 89 T C -2.281 172.385 174.700 -0.057 0.000 1.551 89 T CA -0.596 61.456 62.100 -0.080 0.000 0.985 89 T CB 0.921 69.709 68.868 -0.134 0.000 1.731 89 T HN 0.861 nan 8.240 nan 0.000 0.486 90 L N 2.522 123.716 121.223 -0.048 0.000 2.295 90 L HA 0.891 5.232 4.340 0.002 0.000 0.285 90 L C 0.443 177.404 176.870 0.152 0.000 1.035 90 L CA -0.188 54.705 54.840 0.087 0.000 0.806 90 L CB 0.741 42.919 42.059 0.198 0.000 1.214 90 L HN 0.851 nan 8.230 nan 0.000 0.426 91 A N 6.421 129.237 122.820 -0.006 0.000 2.466 91 A HA 0.493 4.814 4.320 0.002 0.000 0.238 91 A C -2.250 175.365 177.584 0.053 0.000 1.074 91 A CA -0.838 51.138 52.037 -0.102 0.000 0.774 91 A CB -0.985 17.845 19.000 -0.284 0.000 1.015 91 A HN 0.674 nan 8.150 nan 0.000 0.498 92 P HA 0.132 nan 4.420 nan 0.000 0.268 92 P C -0.257 177.046 177.300 0.006 0.000 1.208 92 P CA 0.098 63.131 63.100 -0.113 0.000 0.777 92 P CB 0.130 31.723 31.700 -0.178 0.000 0.875 93 F N 1.593 121.492 119.950 -0.086 0.000 2.626 93 F HA 0.029 4.558 4.527 0.003 0.000 0.354 93 F C -1.176 174.571 175.800 -0.089 0.000 1.168 93 F CA -0.772 57.071 58.000 -0.261 0.000 1.368 93 F CB -0.960 37.638 39.000 -0.671 0.000 1.092 93 F HN 0.239 nan 8.300 nan 0.000 0.612 94 P HA 0.004 nan 4.420 nan 0.000 0.264 94 P C -1.132 176.366 177.300 0.331 0.000 1.183 94 P CA 0.198 63.427 63.100 0.215 0.000 0.763 94 P CB 0.398 32.235 31.700 0.228 0.000 0.807 95 N N 1.199 120.101 118.700 0.336 0.000 3.038 95 N HA 0.596 5.337 4.740 0.002 0.000 0.307 95 N C 0.501 176.190 175.510 0.299 0.000 1.441 95 N CA -0.208 53.019 53.050 0.295 0.000 0.772 95 N CB 0.083 38.709 38.487 0.230 0.000 1.651 95 N HN 0.546 nan 8.380 nan 0.000 0.593 96 G N -0.062 108.851 108.800 0.188 0.000 2.594 96 G HA2 -0.192 3.769 3.960 0.002 0.000 0.297 96 G HA3 -0.192 3.769 3.960 0.002 0.000 0.297 96 G C 0.823 175.771 174.900 0.081 0.000 1.273 96 G CA 1.930 47.100 45.100 0.118 0.000 0.974 96 G HN 1.470 nan 8.290 nan 0.000 0.552 97 A N -1.026 121.777 122.820 -0.029 0.000 2.167 97 A HA 0.478 4.799 4.320 0.002 0.000 0.214 97 A C 2.135 179.663 177.584 -0.094 0.000 1.151 97 A CA 1.872 53.852 52.037 -0.095 0.000 0.735 97 A CB -0.340 18.550 19.000 -0.183 0.000 0.802 97 A HN 0.643 nan 8.150 nan 0.000 0.467 98 F N -0.449 119.532 119.950 0.051 0.000 2.084 98 F HA -0.192 4.336 4.527 0.002 0.000 0.296 98 F C 2.645 178.493 175.800 0.081 0.000 1.111 98 F CA 1.679 59.710 58.000 0.051 0.000 1.224 98 F CB -0.348 38.682 39.000 0.050 0.000 0.991 98 F HN 0.284 nan 8.300 nan 0.000 0.471 99 Q N 0.872 120.856 119.800 0.308 0.000 2.124 99 Q HA -0.188 4.153 4.340 0.002 0.000 0.202 99 Q C 1.536 177.618 176.000 0.137 0.000 0.977 99 Q CA 1.999 57.943 55.803 0.234 0.000 0.850 99 Q CB -0.442 28.440 28.738 0.240 0.000 0.901 99 Q HN 0.265 nan 8.270 nan 0.000 0.429 100 D N -0.078 120.380 120.400 0.096 0.000 2.123 100 D HA -0.165 4.476 4.640 0.002 0.000 0.196 100 D C 1.664 177.992 176.300 0.048 0.000 0.992 100 D CA 1.580 55.610 54.000 0.050 0.000 0.833 100 D CB -0.493 40.319 40.800 0.020 0.000 0.954 100 D HN 0.426 nan 8.370 nan 0.000 0.455 101 A N 0.668 123.523 122.820 0.057 0.000 1.908 101 A HA -0.160 4.161 4.320 0.002 0.000 0.218 101 A C 2.397 180.026 177.584 0.076 0.000 1.181 101 A CA 1.023 53.095 52.037 0.059 0.000 0.627 101 A CB -0.724 18.316 19.000 0.066 0.000 0.818 101 A HN 0.207 nan 8.150 nan 0.000 0.445 102 I N -0.758 119.876 120.570 0.106 0.000 2.202 102 I HA -0.193 3.978 4.170 0.002 0.000 0.242 102 I C 2.364 178.522 176.117 0.069 0.000 1.091 102 I CA 1.032 62.394 61.300 0.104 0.000 1.368 102 I CB -0.298 37.791 38.000 0.148 0.000 1.058 102 I HN 0.152 nan 8.210 nan 0.000 0.410 103 V N 1.034 120.981 119.914 0.055 0.000 2.295 103 V HA -0.310 3.811 4.120 0.002 0.000 0.246 103 V C 2.720 178.826 176.094 0.021 0.000 1.049 103 V CA 2.042 64.357 62.300 0.024 0.000 1.024 103 V CB -0.991 30.838 31.823 0.010 0.000 0.648 103 V HN 0.499 nan 8.190 nan 0.000 0.447 104 A N 0.449 123.284 122.820 0.025 0.000 1.883 104 A HA -0.136 4.185 4.320 0.002 0.000 0.217 104 A C 2.427 180.024 177.584 0.023 0.000 1.186 104 A CA 2.087 54.136 52.037 0.020 0.000 0.624 104 A CB -1.285 17.726 19.000 0.019 0.000 0.822 104 A HN 0.539 nan 8.150 nan 0.000 0.444 105 G N -0.357 108.463 108.800 0.033 0.000 2.418 105 G HA2 -0.142 3.819 3.960 0.002 0.000 0.217 105 G HA3 -0.142 3.819 3.960 0.002 0.000 0.217 105 G C 1.547 176.465 174.900 0.029 0.000 1.158 105 G CA 1.029 46.149 45.100 0.034 0.000 0.771 105 G HN 0.439 nan 8.290 nan 0.000 0.545 106 L N -0.283 120.957 121.223 0.028 0.000 2.093 106 L HA 0.009 4.350 4.340 0.002 0.000 0.208 106 L C 2.930 179.806 176.870 0.011 0.000 1.085 106 L CA 1.023 55.875 54.840 0.020 0.000 0.755 106 L CB -0.251 41.819 42.059 0.018 0.000 0.904 106 L HN 0.161 nan 8.230 nan 0.000 0.435 107 K N -0.034 120.371 120.400 0.009 0.000 2.057 107 K HA -0.229 4.092 4.320 0.002 0.000 0.207 107 K C 2.053 178.657 176.600 0.007 0.000 1.049 107 K CA 1.458 57.747 56.287 0.004 0.000 0.931 107 K CB -0.072 32.429 32.500 0.002 0.000 0.714 107 K HN 0.281 nan 8.250 nan 0.000 0.440 108 E N 0.567 120.774 120.200 0.011 0.000 2.051 108 E HA -0.211 4.140 4.350 0.002 0.000 0.192 108 E C 2.068 178.675 176.600 0.012 0.000 0.991 108 E CA 1.425 57.833 56.400 0.012 0.000 0.799 108 E CB -0.035 29.675 29.700 0.016 0.000 0.748 108 E HN 0.122 nan 8.360 nan 0.000 0.449 109 S N -0.405 115.304 115.700 0.014 0.000 2.382 109 S HA -0.139 4.332 4.470 0.002 0.000 0.228 109 S C 2.002 176.607 174.600 0.008 0.000 1.027 109 S CA 1.269 59.476 58.200 0.013 0.000 0.991 109 S CB -0.301 62.909 63.200 0.017 0.000 0.823 109 S HN 0.441 nan 8.310 nan 0.000 0.469 110 A N 1.032 123.855 122.820 0.006 0.000 1.930 110 A HA 0.263 4.584 4.320 0.002 0.000 0.217 110 A C 2.385 179.970 177.584 0.002 0.000 1.175 110 A CA 1.679 53.717 52.037 0.002 0.000 0.627 110 A CB -1.168 17.831 19.000 -0.001 0.000 0.815 110 A HN 0.753 nan 8.150 nan 0.000 0.443 111 A N -0.421 122.400 122.820 0.003 0.000 2.066 111 A HA -0.022 4.299 4.320 0.002 0.000 0.218 111 A C 1.870 179.456 177.584 0.003 0.000 1.157 111 A CA 1.357 53.396 52.037 0.002 0.000 0.670 111 A CB -0.297 18.705 19.000 0.003 0.000 0.804 111 A HN 0.499 nan 8.150 nan 0.000 0.453 112 K N -1.062 119.341 120.400 0.005 0.000 2.525 112 K HA 0.201 4.522 4.320 0.002 0.000 0.192 112 K C 0.977 177.580 176.600 0.004 0.000 1.029 112 K CA 0.473 56.763 56.287 0.005 0.000 1.029 112 K CB -0.086 32.419 32.500 0.008 0.000 0.814 112 K HN 0.621 nan 8.250 nan 0.000 0.503 113 G N 0.998 109.800 108.800 0.002 0.000 2.159 113 G HA2 -0.196 3.765 3.960 0.002 0.000 0.227 113 G HA3 -0.196 3.765 3.960 0.002 0.000 0.227 113 G C -0.365 174.535 174.900 0.000 0.000 0.986 113 G CA -0.553 44.548 45.100 0.001 0.000 0.651 113 G HN 0.243 nan 8.290 nan 0.000 0.523 114 N N 0.696 119.397 118.700 0.001 0.000 2.509 114 N HA 0.447 5.188 4.740 0.002 0.000 0.287 114 N C -0.204 175.306 175.510 -0.001 0.000 1.121 114 N CA -0.011 53.040 53.050 0.001 0.000 0.977 114 N CB 1.046 39.535 38.487 0.004 0.000 1.167 114 N HN 0.298 nan 8.380 nan 0.000 0.476 115 K N 1.969 122.368 120.400 -0.003 0.000 2.265 115 K HA 0.504 4.825 4.320 0.002 0.000 0.267 115 K C -0.594 176.003 176.600 -0.006 0.000 0.994 115 K CA -0.409 55.875 56.287 -0.005 0.000 0.860 115 K CB 1.322 33.818 32.500 -0.007 0.000 1.099 115 K HN 0.308 nan 8.250 nan 0.000 0.448 116 L N 2.588 123.807 121.223 -0.006 0.000 2.354 116 L HA 0.497 4.838 4.340 0.002 0.000 0.269 116 L C -0.386 176.477 176.870 -0.012 0.000 1.005 116 L CA -1.114 53.722 54.840 -0.006 0.000 0.819 116 L CB 1.862 43.922 42.059 0.002 0.000 1.311 116 L HN 0.375 nan 8.230 nan 0.000 0.423 117 K N 1.735 122.125 120.400 -0.018 0.000 2.183 117 K HA 0.676 4.997 4.320 0.002 0.000 0.274 117 K C -1.233 175.349 176.600 -0.030 0.000 1.009 117 K CA -0.544 55.724 56.287 -0.032 0.000 0.888 117 K CB 2.175 34.649 32.500 -0.044 0.000 1.078 117 K HN 0.237 nan 8.250 nan 0.000 0.459 118 V N 3.685 123.576 119.914 -0.038 0.000 2.623 118 V HA 0.422 4.543 4.120 0.002 0.000 0.304 118 V C -0.605 175.458 176.094 -0.050 0.000 1.054 118 V CA -0.957 61.332 62.300 -0.018 0.000 0.882 118 V CB 1.785 33.618 31.823 0.016 0.000 1.002 118 V HN 0.717 nan 8.190 nan 0.000 0.424 119 R N 4.653 125.120 120.500 -0.055 0.000 2.562 119 R HA 0.775 5.116 4.340 0.002 0.000 0.298 119 R C -1.333 175.106 176.300 0.232 0.000 0.961 119 R CA -0.703 55.351 56.100 -0.077 0.000 0.881 119 R CB 2.588 32.596 30.300 -0.486 0.000 1.159 119 R HN 0.610 nan 8.270 nan 0.000 0.450 120 I N 4.148 124.983 120.570 0.441 0.000 2.476 120 I HA 0.234 4.405 4.170 0.002 0.000 0.281 120 I C -1.238 175.249 176.117 0.617 0.000 1.040 120 I CA -0.824 60.762 61.300 0.477 0.000 1.094 120 I CB 1.770 40.024 38.000 0.424 0.000 1.219 120 I HN 0.262 nan 8.210 nan 0.000 0.450 121 L N 8.859 130.368 121.223 0.476 0.000 2.322 121 L HA 0.757 5.098 4.340 0.002 0.000 0.281 121 L C -0.575 176.316 176.870 0.034 0.000 1.014 121 L CA -0.523 54.433 54.840 0.192 0.000 0.815 121 L CB 1.857 43.867 42.059 -0.081 0.000 1.247 121 L HN 0.400 nan 8.230 nan 0.000 0.421 122 V N 1.859 121.716 119.914 -0.095 0.000 2.735 122 V HA 0.965 5.086 4.120 0.002 0.000 0.310 122 V C 0.149 176.171 176.094 -0.120 0.000 1.061 122 V CA -0.180 61.991 62.300 -0.215 0.000 0.913 122 V CB 1.379 32.837 31.823 -0.609 0.000 1.005 122 V HN 0.913 nan 8.190 nan 0.000 0.428 123 G N 2.416 111.194 108.800 -0.037 0.000 2.415 123 G HA2 0.754 4.715 3.960 0.002 0.000 0.269 123 G HA3 0.754 4.715 3.960 0.002 0.000 0.269 123 G C -0.257 174.516 174.900 -0.210 0.000 1.209 123 G CA -0.011 45.113 45.100 0.039 0.000 0.835 123 G HN 1.813 nan 8.290 nan 0.000 0.534 124 A N 0.876 123.495 122.820 -0.336 0.000 2.515 124 A HA 0.864 5.185 4.320 0.002 0.000 0.298 124 A C 0.143 177.240 177.584 -0.813 0.000 1.059 124 A CA -0.107 51.610 52.037 -0.533 0.000 0.698 124 A CB 1.343 20.197 19.000 -0.242 0.000 1.289 124 A HN 1.925 nan 8.150 nan 0.000 0.404 125 A N 2.472 124.729 122.820 -0.938 0.000 2.445 125 A HA 0.634 4.955 4.320 0.002 0.000 0.242 125 A C -1.388 176.062 177.584 -0.223 0.000 1.075 125 A CA -0.688 50.930 52.037 -0.699 0.000 0.777 125 A CB -0.750 17.960 19.000 -0.483 0.000 1.013 125 A HN 0.736 nan 8.150 nan 0.000 0.493 133 I N 1.644 122.142 120.570 -0.120 0.000 2.069 133 I HA -0.132 4.039 4.170 0.002 0.000 0.237 133 I C 0.111 176.277 176.117 0.082 0.000 1.053 133 I CA 2.343 63.660 61.300 0.029 0.000 1.311 133 I CB -2.520 35.538 38.000 0.096 0.000 1.030 133 I HN 0.315 nan 8.210 nan 0.000 0.398 134 P HA -0.139 nan 4.420 nan 0.000 0.216 134 P C 2.057 179.335 177.300 -0.038 0.000 1.153 134 P CA 2.393 65.550 63.100 0.094 0.000 0.858 134 P CB -0.160 31.702 31.700 0.270 0.000 0.789 135 S N -0.551 115.145 115.700 -0.007 0.000 2.383 135 S HA -0.168 4.303 4.470 0.002 0.000 0.227 135 S C 2.030 176.591 174.600 -0.065 0.000 1.026 135 S CA 1.166 59.343 58.200 -0.038 0.000 0.981 135 S CB -0.953 62.242 63.200 -0.009 0.000 0.818 135 S HN 0.111 nan 8.310 nan 0.000 0.472 136 K N 0.225 120.592 120.400 -0.055 0.000 2.026 136 K HA -0.179 4.142 4.320 0.002 0.000 0.208 136 K C 2.149 178.697 176.600 -0.087 0.000 1.048 136 K CA 1.477 57.730 56.287 -0.057 0.000 0.929 136 K CB -0.498 31.984 32.500 -0.030 0.000 0.713 136 K HN 0.423 nan 8.250 nan 0.000 0.439 137 Y N 1.768 121.909 120.300 -0.265 0.000 2.165 137 Y HA -0.245 4.307 4.550 0.002 0.000 0.286 137 Y C 2.451 178.181 175.900 -0.283 0.000 1.155 137 Y CA 1.988 59.865 58.100 -0.372 0.000 1.164 137 Y CB -0.196 37.717 38.460 -0.912 0.000 0.978 137 Y HN 0.048 nan 8.280 nan 0.000 0.513 138 R N 0.272 120.619 120.500 -0.255 0.000 2.083 138 R HA -0.186 4.155 4.340 0.002 0.000 0.237 138 R C 1.663 177.825 176.300 -0.230 0.000 1.137 138 R CA 2.137 58.095 56.100 -0.236 0.000 0.951 138 R CB -0.510 29.703 30.300 -0.145 0.000 0.851 138 R HN 0.357 nan 8.270 nan 0.000 0.434 139 D N 0.328 120.624 120.400 -0.174 0.000 2.149 139 D HA -0.200 4.441 4.640 0.002 0.000 0.198 139 D C 1.733 177.940 176.300 -0.155 0.000 0.990 139 D CA 1.214 55.133 54.000 -0.135 0.000 0.839 139 D CB -0.214 40.530 40.800 -0.093 0.000 0.948 139 D HN 0.472 nan 8.370 nan 0.000 0.460 140 E N -0.006 120.071 120.200 -0.204 0.000 2.072 140 E HA -0.140 4.211 4.350 0.002 0.000 0.190 140 E C 2.077 178.535 176.600 -0.238 0.000 0.982 140 E CA 0.335 56.618 56.400 -0.194 0.000 0.803 140 E CB -0.021 29.562 29.700 -0.194 0.000 0.755 140 E HN 0.094 nan 8.360 nan 0.000 0.453 141 L N 1.010 122.008 121.223 -0.376 0.000 2.093 141 L HA -0.076 4.265 4.340 0.002 0.000 0.208 141 L C 2.276 179.033 176.870 -0.189 0.000 1.085 141 L CA 1.846 56.488 54.840 -0.330 0.000 0.755 141 L CB -0.754 41.011 42.059 -0.489 0.000 0.904 141 L HN 0.062 nan 8.230 nan 0.000 0.435 142 T N -0.311 114.142 114.554 -0.170 0.000 2.821 142 T HA -0.101 4.250 4.350 0.002 0.000 0.267 142 T C 1.877 176.526 174.700 -0.086 0.000 1.046 142 T CA 1.193 63.227 62.100 -0.110 0.000 1.139 142 T CB -0.318 68.490 68.868 -0.099 0.000 0.871 142 T HN 0.511 nan 8.240 nan 0.000 0.454 143 A N 1.674 124.439 122.820 -0.091 0.000 1.873 143 A HA -0.068 4.254 4.320 0.002 0.000 0.215 143 A C 2.210 179.758 177.584 -0.060 0.000 1.186 143 A CA 1.446 53.443 52.037 -0.068 0.000 0.616 143 A CB -0.388 18.573 19.000 -0.066 0.000 0.823 143 A HN 0.417 nan 8.150 nan 0.000 0.442 144 K N -0.467 119.890 120.400 -0.071 0.000 2.283 144 K HA 0.078 4.399 4.320 0.002 0.000 0.202 144 K C 1.604 178.177 176.600 -0.044 0.000 1.048 144 K CA 0.769 57.023 56.287 -0.054 0.000 0.948 144 K CB -0.242 32.222 32.500 -0.059 0.000 0.742 144 K HN 0.451 nan 8.250 nan 0.000 0.458 145 L N -0.225 120.967 121.223 -0.052 0.000 2.240 145 L HA -0.013 4.328 4.340 0.002 0.000 0.211 145 L C 1.432 178.285 176.870 -0.030 0.000 1.106 145 L CA 0.520 55.337 54.840 -0.039 0.000 0.793 145 L CB -0.701 41.332 42.059 -0.044 0.000 0.927 145 L HN 0.400 nan 8.230 nan 0.000 0.446 146 G N 0.697 109.478 108.800 -0.032 0.000 2.574 146 G HA2 -0.468 3.493 3.960 0.002 0.000 0.286 146 G HA3 -0.468 3.493 3.960 0.002 0.000 0.286 146 G C 0.823 175.709 174.900 -0.023 0.000 1.212 146 G CA 0.657 45.742 45.100 -0.026 0.000 0.979 146 G HN 0.274 nan 8.290 nan 0.000 0.557 147 K N 0.788 121.178 120.400 -0.018 0.000 2.152 147 K HA 0.076 4.397 4.320 0.002 0.000 0.206 147 K C 2.897 179.488 176.600 -0.015 0.000 1.048 147 K CA 2.124 58.402 56.287 -0.015 0.000 0.933 147 K CB -0.575 31.918 32.500 -0.012 0.000 0.721 147 K HN 0.969 nan 8.250 nan 0.000 0.447 148 A N 0.957 123.768 122.820 -0.015 0.000 2.032 148 A HA -0.147 4.174 4.320 0.002 0.000 0.221 148 A C 2.232 179.806 177.584 -0.017 0.000 1.165 148 A CA 1.807 53.836 52.037 -0.013 0.000 0.645 148 A CB -0.675 18.318 19.000 -0.012 0.000 0.807 148 A HN 0.495 nan 8.150 nan 0.000 0.453 149 A N 0.587 123.393 122.820 -0.023 0.000 2.067 149 A HA -0.118 4.203 4.320 0.002 0.000 0.219 149 A C 1.900 179.470 177.584 -0.023 0.000 1.158 149 A CA 1.453 53.474 52.037 -0.028 0.000 0.661 149 A CB -0.565 18.413 19.000 -0.037 0.000 0.801 149 A HN 0.831 nan 8.150 nan 0.000 0.452 150 E N -0.035 120.154 120.200 -0.018 0.000 2.209 150 E HA -0.221 4.130 4.350 0.002 0.000 0.196 150 E C 0.665 177.258 176.600 -0.013 0.000 0.993 150 E CA 1.543 57.934 56.400 -0.015 0.000 0.819 150 E CB -0.366 29.327 29.700 -0.012 0.000 0.745 150 E HN 0.498 nan 8.360 nan 0.000 0.477 151 N N 0.015 118.708 118.700 -0.012 0.000 2.268 151 N HA 0.295 5.037 4.740 0.002 0.000 0.204 151 N C -0.887 174.616 175.510 -0.010 0.000 1.124 151 N CA 0.213 53.257 53.050 -0.010 0.000 0.838 151 N CB 0.678 39.160 38.487 -0.007 0.000 0.994 151 N HN 0.191 nan 8.380 nan 0.000 0.489 152 I N -0.304 120.258 120.570 -0.014 0.000 2.534 152 I HA 0.202 4.373 4.170 0.002 0.000 0.288 152 I C -0.638 175.468 176.117 -0.018 0.000 1.077 152 I CA -0.537 60.754 61.300 -0.015 0.000 1.051 152 I CB 2.336 40.326 38.000 -0.016 0.000 1.234 152 I HN -0.224 nan 8.210 nan 0.000 0.425 153 T N 6.821 121.364 114.554 -0.018 0.000 2.753 153 T HA 0.475 4.826 4.350 0.002 0.000 0.297 153 T C -0.572 174.112 174.700 -0.026 0.000 0.981 153 T CA -0.254 61.835 62.100 -0.019 0.000 0.956 153 T CB 0.676 69.533 68.868 -0.017 0.000 0.936 153 T HN 0.190 nan 8.240 nan 0.000 0.463 154 L N 4.699 125.904 121.223 -0.029 0.000 2.317 154 L HA 0.554 4.895 4.340 0.002 0.000 0.281 154 L C -0.470 176.373 176.870 -0.046 0.000 1.024 154 L CA -0.307 54.513 54.840 -0.034 0.000 0.810 154 L CB 1.258 43.294 42.059 -0.039 0.000 1.240 154 L HN 0.536 nan 8.230 nan 0.000 0.427 155 N N 3.407 122.084 118.700 -0.038 0.000 2.314 155 N HA 0.683 5.424 4.740 0.002 0.000 0.294 155 N C -1.712 173.881 175.510 0.139 0.000 1.029 155 N CA -0.667 52.374 53.050 -0.015 0.000 0.845 155 N CB 2.379 40.841 38.487 -0.042 0.000 1.321 155 N HN 0.314 nan 8.380 nan 0.000 0.481 156 V N 1.352 121.337 119.914 0.118 0.000 2.638 156 V HA 0.841 4.962 4.120 0.002 0.000 0.306 156 V C -0.776 175.554 176.094 0.393 0.000 1.052 156 V CA -0.575 61.911 62.300 0.310 0.000 0.885 156 V CB 1.448 33.352 31.823 0.134 0.000 0.999 156 V HN 0.809 nan 8.190 nan 0.000 0.424 157 A N 2.943 126.099 122.820 0.559 0.000 2.549 157 A HA 0.894 5.215 4.320 0.002 0.000 0.297 157 A C -0.784 176.990 177.584 0.316 0.000 1.061 157 A CA -0.516 51.784 52.037 0.438 0.000 0.690 157 A CB 2.242 21.464 19.000 0.370 0.000 1.287 157 A HN 0.812 nan 8.150 nan 0.000 0.402 158 S N 0.585 116.463 115.700 0.298 0.000 2.503 158 S HA 0.824 5.295 4.470 0.002 0.000 0.301 158 S C -0.551 174.167 174.600 0.196 0.000 1.087 158 S CA -0.392 57.904 58.200 0.160 0.000 1.042 158 S CB 0.580 63.880 63.200 0.167 0.000 1.043 158 S HN 1.538 nan 8.310 nan 0.000 0.489 159 M N 2.172 121.854 119.600 0.136 0.000 2.484 159 M HA 0.708 5.189 4.480 0.002 0.000 0.289 159 M C -1.239 175.199 176.300 0.229 0.000 1.206 159 M CA -0.272 55.155 55.300 0.212 0.000 0.892 159 M CB 1.758 34.504 32.600 0.244 0.000 1.712 159 M HN 0.305 nan 8.290 nan 0.000 0.462 160 T N 0.864 115.592 114.554 0.289 0.000 2.928 160 T HA 0.538 4.889 4.350 0.002 0.000 0.296 160 T C 0.609 175.463 174.700 0.256 0.000 1.000 160 T CA -0.154 62.133 62.100 0.312 0.000 0.989 160 T CB 1.668 70.709 68.868 0.288 0.000 1.005 160 T HN 0.923 nan 8.240 nan 0.000 0.442 161 T N -1.207 113.400 114.554 0.088 0.000 3.040 161 T HA 0.293 4.644 4.350 0.002 0.000 0.252 161 T C 0.823 175.531 174.700 0.014 0.000 1.064 161 T CA -0.030 61.990 62.100 -0.133 0.000 1.110 161 T CB 0.328 68.876 68.868 -0.533 0.000 0.921 161 T HN 0.473 nan 8.240 nan 0.000 0.480 162 S N 0.194 115.927 115.700 0.055 0.000 2.720 162 S HA 0.418 4.889 4.470 0.002 0.000 0.278 162 S C 0.370 175.000 174.600 0.050 0.000 1.172 162 S CA -0.824 57.407 58.200 0.053 0.000 1.019 162 S CB 1.825 65.043 63.200 0.029 0.000 1.049 162 S HN 0.372 nan 8.310 nan 0.000 0.483 163 K N 2.589 123.007 120.400 0.030 0.000 2.057 163 K HA -0.090 4.231 4.320 0.002 0.000 0.206 163 K C 1.918 178.347 176.600 -0.285 0.000 1.050 163 K CA 2.336 58.583 56.287 -0.067 0.000 0.935 163 K CB -0.506 31.971 32.500 -0.037 0.000 0.715 163 K HN 0.771 nan 8.250 nan 0.000 0.439 164 T N -1.825 112.646 114.554 -0.139 0.000 2.821 164 T HA -0.008 4.343 4.350 0.002 0.000 0.267 164 T C 1.823 176.558 174.700 0.057 0.000 1.046 164 T CA 0.950 62.996 62.100 -0.090 0.000 1.139 164 T CB -0.213 68.661 68.868 0.010 0.000 0.871 164 T HN 0.221 nan 8.240 nan 0.000 0.454 165 A N 0.038 122.931 122.820 0.121 0.000 2.275 165 A HA 0.560 4.881 4.320 0.002 0.000 0.212 165 A C 0.516 178.355 177.584 0.425 0.000 1.201 165 A CA -0.609 51.663 52.037 0.392 0.000 0.843 165 A CB -0.917 18.244 19.000 0.269 0.000 0.873 165 A HN 0.478 nan 8.150 nan 0.000 0.492 166 F N -0.438 119.509 119.950 -0.004 0.000 3.039 166 F HA -0.159 4.370 4.527 0.004 0.000 0.287 166 F C 0.635 175.954 175.800 -0.801 0.000 0.956 166 F CA 0.840 58.653 58.000 -0.310 0.000 0.971 166 F CB -2.209 36.620 39.000 -0.285 0.000 0.943 166 F HN 0.173 nan 8.300 nan 0.000 0.766 167 S N 0.564 116.052 115.700 -0.353 0.000 2.449 167 S HA 0.783 5.254 4.470 0.002 0.000 0.310 167 S C -0.675 173.834 174.600 -0.153 0.000 1.096 167 S CA -0.244 57.754 58.200 -0.337 0.000 1.095 167 S CB 1.041 64.200 63.200 -0.068 0.000 1.007 167 S HN 0.488 nan 8.310 nan 0.000 0.474 168 W N 2.669 124.006 121.300 0.062 0.000 2.937 168 W HA 0.495 5.157 4.660 0.002 0.000 0.360 168 W C -1.105 175.444 176.519 0.050 0.000 1.215 168 W CA -1.115 56.246 57.345 0.026 0.000 1.183 168 W CB -0.290 29.205 29.460 0.059 0.000 1.458 168 W HN 0.531 nan 8.180 nan 0.000 0.574 169 N N 0.716 119.638 118.700 0.369 0.000 2.492 169 N HA 0.057 4.798 4.740 0.002 0.000 0.262 169 N C 0.305 176.061 175.510 0.409 0.000 1.202 169 N CA 0.700 53.910 53.050 0.267 0.000 0.926 169 N CB 0.440 39.007 38.487 0.132 0.000 1.078 169 N HN 0.677 nan 8.380 nan 0.000 0.454 170 H N 1.054 120.252 119.070 0.214 0.000 3.540 170 H HA 0.130 4.687 4.556 0.003 0.000 0.259 170 H C -0.520 174.887 175.328 0.132 0.000 1.197 170 H CA -0.145 56.022 56.048 0.198 0.000 1.136 170 H CB 0.141 30.011 29.762 0.180 0.000 1.605 170 H HN 0.593 nan 8.280 nan 0.000 0.657 171 S N 1.295 117.074 115.700 0.133 0.000 2.579 171 S HA 0.263 4.734 4.470 0.002 0.000 0.275 171 S C -0.204 174.392 174.600 -0.007 0.000 1.345 171 S CA -0.431 57.816 58.200 0.079 0.000 1.031 171 S CB 1.595 64.907 63.200 0.186 0.000 0.892 171 S HN 0.324 nan 8.310 nan 0.000 0.529 172 K N 1.857 122.239 120.400 -0.029 0.000 2.621 172 K HA 0.561 4.882 4.320 0.002 0.000 0.233 172 K C -1.202 175.394 176.600 -0.007 0.000 0.972 172 K CA 0.083 56.331 56.287 -0.064 0.000 0.988 172 K CB 1.028 33.442 32.500 -0.144 0.000 1.187 172 K HN 0.631 nan 8.250 nan 0.000 0.471 173 I N 2.736 123.313 120.570 0.012 0.000 2.647 173 I HA 0.433 4.604 4.170 0.002 0.000 0.295 173 I C -1.433 174.713 176.117 0.049 0.000 1.078 173 I CA -1.387 59.931 61.300 0.029 0.000 1.048 173 I CB 2.008 39.985 38.000 -0.038 0.000 1.239 173 I HN 0.279 nan 8.210 nan 0.000 0.421 174 L N 7.613 128.879 121.223 0.072 0.000 2.415 174 L HA 0.615 4.956 4.340 0.002 0.000 0.268 174 L C -1.329 175.596 176.870 0.092 0.000 0.984 174 L CA -0.362 54.528 54.840 0.083 0.000 0.853 174 L CB 1.527 43.637 42.059 0.086 0.000 1.215 174 L HN 0.309 nan 8.230 nan 0.000 0.419 175 V N 5.418 125.383 119.914 0.084 0.000 2.495 175 V HA 0.645 4.766 4.120 0.002 0.000 0.298 175 V C -0.398 175.749 176.094 0.088 0.000 1.031 175 V CA -0.709 61.642 62.300 0.086 0.000 0.871 175 V CB 1.873 33.733 31.823 0.063 0.000 0.988 175 V HN 0.467 nan 8.190 nan 0.000 0.432 176 V N 3.478 123.445 119.914 0.088 0.000 2.444 176 V HA 0.453 4.574 4.120 0.002 0.000 0.294 176 V C 0.163 176.305 176.094 0.080 0.000 1.022 176 V CA -0.474 61.872 62.300 0.078 0.000 0.850 176 V CB 1.391 33.254 31.823 0.067 0.000 0.992 176 V HN 0.984 nan 8.190 nan 0.000 0.426 177 D N 3.744 124.189 120.400 0.075 0.000 3.018 177 D HA -0.221 4.420 4.640 0.002 0.000 0.224 177 D C 1.461 177.820 176.300 0.098 0.000 1.185 177 D CA 1.819 55.858 54.000 0.065 0.000 0.858 177 D CB -1.167 39.658 40.800 0.042 0.000 1.112 177 D HN 1.451 nan 8.370 nan 0.000 0.415 178 G N -0.409 108.493 108.800 0.170 0.000 2.180 178 G HA2 -0.438 3.523 3.960 0.002 0.000 0.263 178 G HA3 -0.438 3.523 3.960 0.002 0.000 0.263 178 G C 0.845 175.839 174.900 0.156 0.000 0.989 178 G CA 1.224 46.480 45.100 0.260 0.000 0.692 178 G HN 0.527 nan 8.290 nan 0.000 0.526 179 Q N -0.769 119.092 119.800 0.101 0.000 2.462 179 Q HA 0.260 4.602 4.340 0.002 0.000 0.224 179 Q C 1.465 177.500 176.000 0.059 0.000 0.911 179 Q CA 0.908 56.752 55.803 0.068 0.000 0.925 179 Q CB 0.541 29.309 28.738 0.051 0.000 1.063 179 Q HN 0.755 nan 8.270 nan 0.000 0.572 180 S N -0.501 115.240 115.700 0.069 0.000 2.503 180 S HA 0.837 5.308 4.470 0.002 0.000 0.301 180 S C -0.780 173.878 174.600 0.096 0.000 1.087 180 S CA -0.740 57.502 58.200 0.070 0.000 1.042 180 S CB 2.240 65.481 63.200 0.068 0.000 1.043 180 S HN 0.186 nan 8.310 nan 0.000 0.489 181 A N 2.826 125.713 122.820 0.113 0.000 2.455 181 A HA 0.730 5.051 4.320 0.002 0.000 0.300 181 A C -1.089 176.609 177.584 0.190 0.000 1.040 181 A CA -0.850 51.290 52.037 0.171 0.000 0.697 181 A CB 1.046 20.215 19.000 0.282 0.000 1.265 181 A HN 0.885 nan 8.150 nan 0.000 0.407 182 L N 1.469 122.799 121.223 0.179 0.000 2.341 182 L HA 0.827 5.168 4.340 0.002 0.000 0.278 182 L C 0.083 177.061 176.870 0.179 0.000 1.005 182 L CA -0.452 54.495 54.840 0.177 0.000 0.818 182 L CB 2.049 44.185 42.059 0.128 0.000 1.259 182 L HN 0.762 nan 8.230 nan 0.000 0.418 183 T N 1.038 115.711 114.554 0.197 0.000 2.853 183 T HA 0.841 5.192 4.350 0.002 0.000 0.311 183 T C -0.427 174.330 174.700 0.095 0.000 1.307 183 T CA 0.305 62.489 62.100 0.139 0.000 1.019 183 T CB 2.154 71.125 68.868 0.172 0.000 1.264 183 T HN 0.997 nan 8.240 nan 0.000 0.497 184 G N 0.714 109.536 108.800 0.037 0.000 2.455 184 G HA2 0.395 4.356 3.960 0.002 0.000 0.223 184 G HA3 0.395 4.356 3.960 0.002 0.000 0.223 184 G C 0.519 175.427 174.900 0.014 0.000 1.226 184 G CA 0.358 45.477 45.100 0.031 0.000 0.948 184 G HN 1.164 nan 8.290 nan 0.000 0.478 185 G N -0.550 108.284 108.800 0.057 0.000 2.986 185 G HA2 0.398 4.359 3.960 0.002 0.000 0.213 185 G HA3 0.398 4.359 3.960 0.002 0.000 0.213 185 G C 0.620 175.575 174.900 0.092 0.000 1.156 185 G CA 0.020 45.181 45.100 0.101 0.000 0.763 185 G HN 0.565 nan 8.290 nan 0.000 0.547 186 I N 2.572 123.095 120.570 -0.078 0.000 2.421 186 I HA 0.104 4.275 4.170 0.002 0.000 0.291 186 I C -0.351 175.399 176.117 -0.613 0.000 1.089 186 I CA -0.599 60.474 61.300 -0.378 0.000 1.354 186 I CB 0.466 38.240 38.000 -0.376 0.000 1.413 186 I HN -0.046 nan 8.210 nan 0.000 0.513 187 N N 4.137 122.324 118.700 -0.856 0.000 2.530 187 N HA 0.134 4.875 4.740 0.002 0.000 0.277 187 N C -0.078 174.640 175.510 -1.321 0.000 1.168 187 N CA -0.132 52.238 53.050 -1.132 0.000 0.979 187 N CB 1.414 38.755 38.487 -1.910 0.000 1.141 187 N HN 0.429 nan 8.380 nan 0.000 0.459 188 S N 1.490 116.523 115.700 -1.111 0.000 3.697 188 S HA 0.151 4.622 4.470 0.002 0.000 0.207 188 S C -0.781 173.550 174.600 -0.448 0.000 1.459 188 S CA -0.480 56.851 58.200 -1.448 0.000 1.122 188 S CB -0.430 62.320 63.200 -0.750 0.000 1.311 188 S HN 0.372 nan 8.310 nan 0.000 0.487 189 W N 2.822 123.951 121.300 -0.286 0.000 2.299 189 W HA 0.342 5.003 4.660 0.001 0.000 0.319 189 W C 1.113 177.887 176.519 0.424 0.000 1.008 189 W CA -2.358 55.086 57.345 0.164 0.000 1.384 189 W CB 0.179 29.750 29.460 0.185 0.000 1.220 189 W HN 0.436 nan 8.180 nan 0.000 0.402 190 K N 0.264 121.002 120.400 0.564 0.000 2.103 190 K HA -0.191 4.130 4.320 0.002 0.000 0.207 190 K C 0.709 177.449 176.600 0.233 0.000 1.048 190 K CA 1.829 58.343 56.287 0.379 0.000 0.930 190 K CB 0.183 32.820 32.500 0.230 0.000 0.716 190 K HN 0.067 nan 8.250 nan 0.000 0.444 191 D N 1.242 121.756 120.400 0.190 0.000 2.149 191 D HA -0.110 4.531 4.640 0.002 0.000 0.201 191 D C 1.252 177.553 176.300 0.002 0.000 0.972 191 D CA 1.120 55.157 54.000 0.062 0.000 0.835 191 D CB -0.154 40.660 40.800 0.023 0.000 0.966 191 D HN 0.322 nan 8.370 nan 0.000 0.476 192 D N -0.902 119.558 120.400 0.100 0.000 2.213 192 D HA -0.047 4.594 4.640 0.002 0.000 0.205 192 D C 1.487 177.618 176.300 -0.281 0.000 0.961 192 D CA 0.696 54.637 54.000 -0.098 0.000 0.853 192 D CB -0.032 40.788 40.800 0.032 0.000 0.967 192 D HN 0.319 nan 8.370 nan 0.000 0.496 193 Y N -0.674 119.653 120.300 0.045 0.000 2.558 193 Y HA 0.281 4.832 4.550 0.002 0.000 0.273 193 Y C 1.899 177.768 175.900 -0.052 0.000 1.100 193 Y CA 0.189 58.305 58.100 0.026 0.000 1.276 193 Y CB 0.680 39.270 38.460 0.217 0.000 1.196 193 Y HN -0.147 nan 8.280 nan 0.000 0.527 194 L N -1.403 119.875 121.223 0.092 0.000 2.783 194 L HA 0.180 4.521 4.340 0.002 0.000 0.174 194 L C 0.150 176.971 176.870 -0.082 0.000 1.235 194 L CA 0.147 54.969 54.840 -0.031 0.000 0.862 194 L CB -0.144 41.867 42.059 -0.079 0.000 1.249 194 L HN -0.184 nan 8.230 nan 0.000 0.518 195 D N 1.281 121.645 120.400 -0.060 0.000 2.619 195 D HA 0.206 4.847 4.640 0.002 0.000 0.224 195 D C -0.546 175.689 176.300 -0.109 0.000 1.133 195 D CA 0.459 54.416 54.000 -0.072 0.000 1.017 195 D CB 0.131 40.909 40.800 -0.037 0.000 1.077 195 D HN 0.102 nan 8.370 nan 0.000 0.503 196 T N -0.452 114.003 114.554 -0.164 0.000 3.003 196 T HA 0.209 4.560 4.350 0.002 0.000 0.354 196 T C 0.597 175.137 174.700 -0.266 0.000 1.651 196 T CA -0.377 61.583 62.100 -0.234 0.000 1.103 196 T CB 0.843 69.465 68.868 -0.411 0.000 1.450 196 T HN 0.046 nan 8.240 nan 0.000 0.484 197 T N 0.572 115.017 114.554 -0.182 0.000 3.122 197 T HA 0.197 4.548 4.350 0.002 0.000 0.250 197 T C 0.616 175.011 174.700 -0.508 0.000 1.067 197 T CA 0.191 62.137 62.100 -0.257 0.000 0.966 197 T CB -0.513 68.288 68.868 -0.113 0.000 1.002 197 T HN 0.784 nan 8.240 nan 0.000 0.542 198 H N -0.394 118.210 119.070 -0.778 0.000 2.439 198 H HA 0.410 4.967 4.556 0.001 0.000 0.230 198 H C -3.315 171.554 175.328 -0.765 0.000 1.420 198 H CA -3.112 52.218 56.048 -1.197 0.000 1.305 198 H CB -0.309 29.152 29.762 -0.502 0.000 1.667 198 H HN 0.144 nan 8.280 nan 0.000 0.515 199 P HA -0.011 nan 4.420 nan 0.000 0.268 199 P C 0.632 177.806 177.300 -0.210 0.000 1.205 199 P CA -0.225 62.602 63.100 -0.456 0.000 0.771 199 P CB 1.837 33.334 31.700 -0.338 0.000 0.858 200 V N 3.181 122.868 119.914 -0.379 0.000 2.673 200 V HA -0.009 4.112 4.120 0.002 0.000 0.303 200 V C 0.966 176.970 176.094 -0.149 0.000 1.046 200 V CA 0.652 62.701 62.300 -0.419 0.000 1.126 200 V CB 0.157 31.392 31.823 -0.981 0.000 0.934 200 V HN 0.561 nan 8.190 nan 0.000 0.487 201 S N 4.275 119.930 115.700 -0.075 0.000 2.438 201 S HA 0.507 4.978 4.470 0.002 0.000 0.293 201 S C -0.323 174.068 174.600 -0.348 0.000 1.141 201 S CA -0.485 57.655 58.200 -0.099 0.000 1.080 201 S CB 0.848 63.991 63.200 -0.094 0.000 0.978 201 S HN 0.871 nan 8.310 nan 0.000 0.479 202 D N 0.647 120.964 120.400 -0.137 0.000 2.759 202 D HA 0.628 5.269 4.640 0.002 0.000 0.321 202 D C -1.622 174.786 176.300 0.180 0.000 1.267 202 D CA -0.353 53.593 54.000 -0.090 0.000 0.933 202 D CB 2.135 43.078 40.800 0.238 0.000 1.431 202 D HN 0.364 nan 8.370 nan 0.000 0.504 203 V N 1.083 121.143 119.914 0.243 0.000 2.924 203 V HA 0.442 4.563 4.120 0.002 0.000 0.300 203 V C -1.804 174.384 176.094 0.157 0.000 1.227 203 V CA -0.566 61.870 62.300 0.225 0.000 0.954 203 V CB 2.135 34.134 31.823 0.293 0.000 1.055 203 V HN 0.524 nan 8.190 nan 0.000 0.429 204 D N 3.550 124.025 120.400 0.124 0.000 2.374 204 D HA 0.742 5.383 4.640 0.002 0.000 0.239 204 D C -0.731 175.676 176.300 0.178 0.000 0.991 204 D CA -0.145 53.930 54.000 0.125 0.000 0.960 204 D CB 2.040 42.898 40.800 0.097 0.000 1.284 204 D HN 0.642 nan 8.370 nan 0.000 0.512 205 L N -1.300 120.066 121.223 0.240 0.000 2.319 205 L HA 0.951 5.292 4.340 0.002 0.000 0.267 205 L C -0.870 176.178 176.870 0.296 0.000 1.011 205 L CA -1.244 53.813 54.840 0.361 0.000 0.818 205 L CB 1.432 43.784 42.059 0.488 0.000 1.316 205 L HN 0.307 nan 8.230 nan 0.000 0.432 206 A N 2.977 125.992 122.820 0.325 0.000 2.318 206 A HA 0.847 5.168 4.320 0.002 0.000 0.317 206 A C -0.854 176.823 177.584 0.155 0.000 1.159 206 A CA -0.434 51.737 52.037 0.222 0.000 0.799 206 A CB 0.688 19.811 19.000 0.204 0.000 1.194 206 A HN 1.122 nan 8.150 nan 0.000 0.479 207 L N 0.277 121.535 121.223 0.059 0.000 2.341 207 L HA 1.027 5.368 4.340 0.002 0.000 0.254 207 L C -0.101 176.752 176.870 -0.028 0.000 1.040 207 L CA -0.414 54.394 54.840 -0.052 0.000 0.837 207 L CB 1.564 43.486 42.059 -0.229 0.000 1.425 207 L HN 0.701 nan 8.230 nan 0.000 0.414 208 T N -2.508 112.014 114.554 -0.054 0.000 2.901 208 T HA 0.985 5.336 4.350 0.002 0.000 0.293 208 T C 0.072 174.740 174.700 -0.053 0.000 1.084 208 T CA -0.259 61.825 62.100 -0.027 0.000 1.008 208 T CB 1.258 70.124 68.868 -0.003 0.000 1.170 208 T HN 2.333 nan 8.240 nan 0.000 0.509 209 G N 1.222 110.008 108.800 -0.024 0.000 2.362 209 G HA2 0.090 4.051 3.960 0.002 0.000 0.517 209 G HA3 0.090 4.051 3.960 0.002 0.000 0.517 209 G C -2.569 172.328 174.900 -0.005 0.000 1.256 209 G CA -0.240 44.846 45.100 -0.023 0.000 1.027 209 G HN 0.641 nan 8.290 nan 0.000 0.491 210 P HA -0.035 nan 4.420 nan 0.000 0.217 210 P C 2.142 179.467 177.300 0.041 0.000 1.148 210 P CA 2.967 66.081 63.100 0.022 0.000 0.828 210 P CB -0.066 31.639 31.700 0.009 0.000 0.783 211 A N -0.258 122.565 122.820 0.005 0.000 2.019 211 A HA -0.080 4.241 4.320 0.002 0.000 0.219 211 A C 2.249 179.933 177.584 0.168 0.000 1.164 211 A CA 1.778 53.845 52.037 0.050 0.000 0.644 211 A CB -1.415 17.478 19.000 -0.178 0.000 0.805 211 A HN 0.213 nan 8.150 nan 0.000 0.449 212 A N -0.432 122.444 122.820 0.094 0.000 1.969 212 A HA 0.179 4.500 4.320 0.002 0.000 0.218 212 A C 2.338 179.985 177.584 0.105 0.000 1.169 212 A CA 1.655 53.780 52.037 0.148 0.000 0.635 212 A CB -1.187 17.872 19.000 0.098 0.000 0.810 212 A HN 0.666 nan 8.150 nan 0.000 0.445 213 G N -0.399 108.461 108.800 0.101 0.000 2.418 213 G HA2 -0.162 3.799 3.960 0.002 0.000 0.217 213 G HA3 -0.162 3.799 3.960 0.002 0.000 0.217 213 G C 1.784 176.665 174.900 -0.033 0.000 1.158 213 G CA 1.301 46.448 45.100 0.078 0.000 0.771 213 G HN 0.492 nan 8.290 nan 0.000 0.545 214 S N 1.243 116.996 115.700 0.089 0.000 2.370 214 S HA -0.073 4.398 4.470 0.002 0.000 0.226 214 S C 2.774 177.429 174.600 0.092 0.000 1.033 214 S CA 1.289 59.570 58.200 0.135 0.000 1.011 214 S CB -0.428 62.933 63.200 0.269 0.000 0.852 214 S HN 0.602 nan 8.310 nan 0.000 0.457 215 A N 1.621 124.486 122.820 0.076 0.000 1.902 215 A HA 0.093 4.414 4.320 0.002 0.000 0.217 215 A C 2.372 179.793 177.584 -0.271 0.000 1.181 215 A CA 1.676 53.550 52.037 -0.273 0.000 0.623 215 A CB -1.472 17.435 19.000 -0.155 0.000 0.818 215 A HN 0.519 nan 8.150 nan 0.000 0.443 216 G N -0.640 107.947 108.800 -0.355 0.000 2.440 216 G HA2 -0.250 3.711 3.960 0.002 0.000 0.218 216 G HA3 -0.250 3.711 3.960 0.002 0.000 0.218 216 G C 1.784 176.411 174.900 -0.454 0.000 1.154 216 G CA 0.955 45.670 45.100 -0.642 0.000 0.767 216 G HN 0.555 nan 8.290 nan 0.000 0.552 217 R N -1.294 119.006 120.500 -0.334 0.000 2.115 217 R HA -0.010 4.331 4.340 0.002 0.000 0.226 217 R C 2.253 178.554 176.300 0.001 0.000 1.100 217 R CA 0.951 57.014 56.100 -0.062 0.000 0.980 217 R CB -0.421 29.886 30.300 0.011 0.000 0.875 217 R HN 0.506 nan 8.270 nan 0.000 0.445 218 Y N 1.515 121.745 120.300 -0.117 0.000 2.145 218 Y HA -0.198 4.353 4.550 0.002 0.000 0.286 218 Y C 1.857 177.719 175.900 -0.064 0.000 1.145 218 Y CA 1.521 59.561 58.100 -0.100 0.000 1.148 218 Y CB -0.242 38.067 38.460 -0.251 0.000 0.981 218 Y HN -0.056 nan 8.280 nan 0.000 0.507 219 L N -0.288 120.880 121.223 -0.092 0.000 2.093 219 L HA -0.205 4.136 4.340 0.002 0.000 0.208 219 L C 2.038 178.988 176.870 0.134 0.000 1.085 219 L CA 1.377 56.224 54.840 0.012 0.000 0.755 219 L CB -0.602 41.539 42.059 0.136 0.000 0.904 219 L HN 0.157 nan 8.230 nan 0.000 0.435 220 D N -0.447 120.008 120.400 0.091 0.000 2.149 220 D HA -0.157 4.485 4.640 0.002 0.000 0.198 220 D C 2.172 178.530 176.300 0.097 0.000 0.990 220 D CA 1.561 55.641 54.000 0.134 0.000 0.839 220 D CB -0.144 40.721 40.800 0.108 0.000 0.948 220 D HN 0.241 nan 8.370 nan 0.000 0.460 221 T N 0.884 115.430 114.554 -0.014 0.000 2.708 221 T HA -0.084 4.267 4.350 0.002 0.000 0.266 221 T C 2.174 176.849 174.700 -0.042 0.000 1.037 221 T CA 0.622 62.693 62.100 -0.049 0.000 1.146 221 T CB -0.261 68.532 68.868 -0.125 0.000 0.865 221 T HN 0.146 nan 8.240 nan 0.000 0.435 222 L N -1.252 119.875 121.223 -0.160 0.000 2.056 222 L HA -0.067 4.274 4.340 0.002 0.000 0.207 222 L C 2.471 179.349 176.870 0.014 0.000 1.078 222 L CA 1.473 56.235 54.840 -0.131 0.000 0.749 222 L CB -0.561 41.330 42.059 -0.279 0.000 0.901 222 L HN 0.372 nan 8.230 nan 0.000 0.433 223 W N 0.212 121.540 121.300 0.045 0.000 2.436 223 W HA -0.117 4.545 4.660 0.003 0.000 0.284 223 W C 2.686 179.240 176.519 0.058 0.000 1.225 223 W CA 1.188 58.580 57.345 0.078 0.000 1.271 223 W CB -0.504 28.994 29.460 0.062 0.000 1.114 223 W HN 0.011 nan 8.180 nan 0.000 0.559 224 T N -0.673 114.035 114.554 0.256 0.000 2.708 224 T HA -0.291 4.060 4.350 0.002 0.000 0.266 224 T C 1.191 175.967 174.700 0.127 0.000 1.037 224 T CA 1.730 63.922 62.100 0.154 0.000 1.146 224 T CB -0.720 68.219 68.868 0.117 0.000 0.865 224 T HN 0.356 nan 8.240 nan 0.000 0.435 225 W N 1.634 122.928 121.300 -0.010 0.000 2.358 225 W HA -0.166 4.496 4.660 0.003 0.000 0.303 225 W C 2.322 178.813 176.519 -0.048 0.000 1.208 225 W CA 1.524 58.847 57.345 -0.036 0.000 1.274 225 W CB -0.670 28.757 29.460 -0.054 0.000 1.138 225 W HN 0.100 nan 8.180 nan 0.000 0.515 226 T N -0.115 114.488 114.554 0.082 0.000 2.708 226 T HA -0.262 4.089 4.350 0.002 0.000 0.266 226 T C 1.740 176.298 174.700 -0.237 0.000 1.037 226 T CA 1.811 63.831 62.100 -0.132 0.000 1.146 226 T CB -0.986 67.802 68.868 -0.133 0.000 0.865 226 T HN 0.220 nan 8.240 nan 0.000 0.435 227 c N 1.315 119.863 118.600 -0.086 0.000 2.425 227 c HA -0.053 4.518 4.570 0.002 0.000 0.277 227 c C 2.892 176.841 174.090 -0.236 0.000 1.280 227 c CA 0.482 56.722 56.329 -0.147 0.000 1.744 227 c CB -1.150 41.338 42.510 -0.037 0.000 1.989 227 c HN 0.606 nan 8.230 nan 0.000 0.491 228 Q N 0.354 119.997 119.800 -0.262 0.000 2.226 228 Q HA -0.076 4.265 4.340 0.002 0.000 0.204 228 Q C 1.217 176.980 176.000 -0.395 0.000 0.975 228 Q CA 0.973 56.599 55.803 -0.294 0.000 0.866 228 Q CB -0.082 28.486 28.738 -0.284 0.000 0.915 228 Q HN 0.697 nan 8.270 nan 0.000 0.440 229 N N 0.318 118.669 118.700 -0.581 0.000 2.234 229 N HA 0.018 4.759 4.740 0.002 0.000 0.227 229 N C 0.647 175.902 175.510 -0.424 0.000 1.151 229 N CA 0.064 52.754 53.050 -0.601 0.000 0.865 229 N CB 0.542 38.374 38.487 -1.091 0.000 1.066 229 N HN 0.311 nan 8.380 nan 0.000 0.515 230 K N -0.295 119.905 120.400 -0.333 0.000 2.288 230 K HA 0.115 4.436 4.320 0.002 0.000 0.201 230 K C 1.054 177.536 176.600 -0.196 0.000 1.048 230 K CA 0.998 57.139 56.287 -0.243 0.000 0.956 230 K CB 0.107 32.437 32.500 -0.283 0.000 0.746 230 K HN -0.189 nan 8.250 nan 0.000 0.461 231 S N 0.984 116.566 115.700 -0.197 0.000 2.575 231 S HA 0.031 4.502 4.470 0.002 0.000 0.215 231 S C -0.002 174.488 174.600 -0.182 0.000 0.966 231 S CA -0.403 57.702 58.200 -0.159 0.000 0.911 231 S CB -0.156 62.971 63.200 -0.123 0.000 0.780 231 S HN 0.344 nan 8.310 nan 0.000 0.514 232 N N 1.722 120.288 118.700 -0.223 0.000 2.527 232 N HA 0.305 5.046 4.740 0.002 0.000 0.236 232 N C 0.447 175.775 175.510 -0.304 0.000 0.999 232 N CA -0.264 52.658 53.050 -0.214 0.000 0.935 232 N CB 0.153 38.532 38.487 -0.180 0.000 1.132 232 N HN 0.131 nan 8.380 nan 0.000 0.511 233 I N 1.939 122.294 120.570 -0.359 0.000 2.830 233 I HA -0.140 4.031 4.170 0.002 0.000 0.263 233 I C 1.888 177.728 176.117 -0.462 0.000 1.230 233 I CA 0.497 61.408 61.300 -0.649 0.000 1.480 233 I CB 0.005 37.662 38.000 -0.571 0.000 1.095 233 I HN 0.562 nan 8.210 nan 0.000 0.455 234 A N -0.266 122.439 122.820 -0.192 0.000 2.067 234 A HA -0.101 4.220 4.320 0.002 0.000 0.219 234 A C 2.384 179.967 177.584 -0.001 0.000 1.158 234 A CA 1.713 53.724 52.037 -0.043 0.000 0.661 234 A CB -0.207 18.794 19.000 0.000 0.000 0.801 234 A HN 0.369 nan 8.150 nan 0.000 0.452 235 S N -2.021 113.641 115.700 -0.063 0.000 2.566 235 S HA 0.333 4.804 4.470 0.002 0.000 0.234 235 S C 0.172 174.800 174.600 0.047 0.000 1.075 235 S CA 0.367 58.608 58.200 0.069 0.000 0.926 235 S CB 0.589 63.812 63.200 0.040 0.000 0.811 235 S HN 0.174 nan 8.310 nan 0.000 0.518 236 V N 1.235 121.044 119.914 -0.176 0.000 2.777 236 V HA 0.403 4.524 4.120 0.002 0.000 0.306 236 V C -2.100 173.840 176.094 -0.257 0.000 1.112 236 V CA -0.784 61.456 62.300 -0.101 0.000 0.917 236 V CB 1.820 33.567 31.823 -0.126 0.000 1.018 236 V HN 0.491 nan 8.190 nan 0.000 0.426 237 W N 4.694 126.076 121.300 0.136 0.000 2.362 237 W HA 0.690 5.351 4.660 0.001 0.000 0.316 237 W C -0.703 175.966 176.519 0.251 0.000 1.024 237 W CA -0.432 57.011 57.345 0.163 0.000 1.270 237 W CB 1.679 31.217 29.460 0.129 0.000 1.273 237 W HN 0.521 nan 8.180 nan 0.000 0.424 238 F N 3.238 123.357 119.950 0.283 0.000 2.480 238 F HA 0.855 5.383 4.527 0.002 0.000 0.329 238 F C -0.486 175.449 175.800 0.226 0.000 1.091 238 F CA -1.095 57.053 58.000 0.246 0.000 0.972 238 F CB 1.198 40.307 39.000 0.181 0.000 1.150 238 F HN 0.337 nan 8.300 nan 0.000 0.467 239 A N 4.086 126.518 122.820 -0.647 0.000 2.427 239 A HA 0.906 5.227 4.320 0.002 0.000 0.298 239 A C -1.696 175.422 177.584 -0.778 0.000 1.036 239 A CA -0.177 51.554 52.037 -0.510 0.000 0.701 239 A CB 1.050 19.948 19.000 -0.169 0.000 1.250 239 A HN 1.381 nan 8.150 nan 0.000 0.412 240 A N 1.059 123.578 122.820 -0.502 0.000 2.423 240 A HA 0.877 5.198 4.320 0.002 0.000 0.304 240 A C 0.321 177.836 177.584 -0.116 0.000 1.104 240 A CA 0.048 51.915 52.037 -0.285 0.000 0.757 240 A CB 1.016 19.967 19.000 -0.082 0.000 1.313 240 A HN 2.076 nan 8.150 nan 0.000 0.423 241 S N 0.600 116.257 115.700 -0.071 0.000 2.576 241 S HA 0.512 4.983 4.470 0.002 0.000 0.276 241 S C 1.172 175.762 174.600 -0.018 0.000 1.339 241 S CA 0.182 58.354 58.200 -0.046 0.000 1.039 241 S CB 0.504 63.679 63.200 -0.041 0.000 0.902 241 S HN 2.584 nan 8.310 nan 0.000 0.516 242 G N 3.049 111.840 108.800 -0.015 0.000 2.698 242 G HA2 -0.381 3.580 3.960 0.002 0.000 0.346 242 G HA3 -0.381 3.580 3.960 0.002 0.000 0.346 242 G C 0.504 175.413 174.900 0.015 0.000 1.287 242 G CA 0.796 45.895 45.100 -0.001 0.000 0.990 242 G HN 0.832 nan 8.290 nan 0.000 0.545 243 N N 2.151 120.863 118.700 0.020 0.000 2.235 243 N HA 0.442 5.183 4.740 0.002 0.000 0.209 243 N C 0.708 176.246 175.510 0.046 0.000 1.122 243 N CA 0.689 53.758 53.050 0.032 0.000 0.845 243 N CB 0.455 38.955 38.487 0.022 0.000 1.004 243 N HN 0.847 nan 8.380 nan 0.000 0.499 244 A N 0.403 123.254 122.820 0.052 0.000 2.440 244 A HA 0.572 4.894 4.320 0.002 0.000 0.251 244 A C 1.068 178.732 177.584 0.133 0.000 1.089 244 A CA -0.161 51.918 52.037 0.069 0.000 0.779 244 A CB 0.157 19.188 19.000 0.053 0.000 1.022 244 A HN 0.201 nan 8.150 nan 0.000 0.492 245 G N -0.447 108.418 108.800 0.109 0.000 2.563 245 G HA2 0.400 4.361 3.960 0.002 0.000 0.283 245 G HA3 0.400 4.361 3.960 0.002 0.000 0.283 245 G C 0.136 175.134 174.900 0.164 0.000 1.309 245 G CA -0.225 44.944 45.100 0.116 0.000 1.022 245 G HN 1.009 nan 8.290 nan 0.000 0.501 246 c N -0.097 118.502 118.600 -0.001 0.000 2.605 246 c HA 0.595 5.166 4.570 0.002 0.000 0.404 246 c C 0.640 174.709 174.090 -0.036 0.000 1.284 246 c CA -0.383 55.891 56.329 -0.091 0.000 2.199 246 c CB -0.766 41.466 42.510 -0.463 0.000 2.647 246 c HN 0.540 nan 8.230 nan 0.000 0.604 247 M N 7.899 127.464 119.600 -0.059 0.000 2.325 247 M HA 0.243 4.724 4.480 0.002 0.000 0.305 247 M C -1.544 174.708 176.300 -0.079 0.000 1.047 247 M CA -1.312 53.930 55.300 -0.097 0.000 0.981 247 M CB 1.386 33.889 32.600 -0.162 0.000 1.307 247 M HN 0.581 nan 8.290 nan 0.000 0.418 248 P HA -0.069 nan 4.420 nan 0.000 0.221 248 P C 0.611 177.966 177.300 0.091 0.000 1.150 248 P CA 1.320 64.489 63.100 0.116 0.000 0.800 248 P CB 0.046 31.793 31.700 0.079 0.000 0.787 249 T N -4.992 109.580 114.554 0.031 0.000 3.415 249 T HA 0.298 4.649 4.350 0.002 0.000 0.282 249 T C 1.209 175.916 174.700 0.012 0.000 1.007 249 T CA -0.429 61.694 62.100 0.039 0.000 0.958 249 T CB -0.645 68.243 68.868 0.033 0.000 1.171 249 T HN -0.148 nan 8.240 nan 0.000 0.500 250 M N 0.910 120.495 119.600 -0.026 0.000 2.106 250 M HA -0.234 4.247 4.480 0.002 0.000 0.259 250 M C 2.139 178.434 176.300 -0.008 0.000 1.068 250 M CA 2.227 57.500 55.300 -0.044 0.000 1.100 250 M CB -0.333 32.207 32.600 -0.100 0.000 1.351 250 M HN 0.629 nan 8.290 nan 0.000 0.404 251 H N 0.209 119.261 119.070 -0.032 0.000 2.267 251 H HA -0.201 4.356 4.556 0.002 0.000 0.297 251 H C 2.082 177.409 175.328 -0.003 0.000 1.080 251 H CA 2.744 58.787 56.048 -0.009 0.000 1.278 251 H CB -0.213 29.555 29.762 0.009 0.000 1.365 251 H HN 0.371 nan 8.280 nan 0.000 0.489 252 K N -0.181 120.224 120.400 0.008 0.000 2.103 252 K HA -0.163 4.158 4.320 0.002 0.000 0.207 252 K C 1.200 177.748 176.600 -0.088 0.000 1.048 252 K CA 1.957 58.219 56.287 -0.041 0.000 0.930 252 K CB -0.008 32.516 32.500 0.039 0.000 0.716 252 K HN 0.395 nan 8.250 nan 0.000 0.444 253 D N -0.547 119.814 120.400 -0.064 0.000 2.277 253 D HA -0.055 4.586 4.640 0.002 0.000 0.208 253 D C 1.179 177.432 176.300 -0.078 0.000 0.962 253 D CA 1.118 55.083 54.000 -0.057 0.000 0.865 253 D CB 0.326 41.102 40.800 -0.039 0.000 0.939 253 D HN 0.302 nan 8.370 nan 0.000 0.510 254 T N -0.557 113.928 114.554 -0.115 0.000 2.987 254 T HA 0.108 4.459 4.350 0.002 0.000 0.248 254 T C 0.701 175.321 174.700 -0.132 0.000 0.997 254 T CA -0.254 61.785 62.100 -0.101 0.000 1.013 254 T CB 0.706 69.527 68.868 -0.078 0.000 1.077 254 T HN -0.044 nan 8.240 nan 0.000 0.483 255 N N 2.001 120.556 118.700 -0.241 0.000 2.443 255 N HA 0.442 5.183 4.740 0.002 0.000 0.293 255 N C -2.928 172.453 175.510 -0.214 0.000 1.159 255 N CA -1.757 51.146 53.050 -0.246 0.000 0.904 255 N CB 0.853 39.110 38.487 -0.383 0.000 1.214 255 N HN 0.025 nan 8.380 nan 0.000 0.513 256 P HA 0.042 nan 4.420 nan 0.000 0.265 256 P C 0.773 178.047 177.300 -0.045 0.000 1.193 256 P CA -0.032 63.031 63.100 -0.061 0.000 0.765 256 P CB 1.136 32.821 31.700 -0.024 0.000 0.823 257 K N 2.320 122.705 120.400 -0.024 0.000 2.074 257 K HA -0.122 4.199 4.320 0.002 0.000 0.209 257 K C 0.429 177.056 176.600 0.044 0.000 1.048 257 K CA 1.371 57.667 56.287 0.015 0.000 0.926 257 K CB -0.118 32.386 32.500 0.006 0.000 0.713 257 K HN 0.605 nan 8.250 nan 0.000 0.444 258 A N 1.024 123.860 122.820 0.027 0.000 2.273 258 A HA 0.417 4.738 4.320 0.002 0.000 0.315 258 A C -0.545 177.060 177.584 0.034 0.000 1.256 258 A CA -0.679 51.379 52.037 0.034 0.000 0.851 258 A CB 1.307 20.317 19.000 0.017 0.000 1.172 258 A HN 0.230 nan 8.150 nan 0.000 0.508 259 S N 3.135 118.867 115.700 0.053 0.000 2.576 259 S HA 0.360 4.831 4.470 0.002 0.000 0.272 259 S C -2.239 172.376 174.600 0.025 0.000 1.352 259 S CA -0.506 57.722 58.200 0.047 0.000 1.021 259 S CB -0.213 63.028 63.200 0.068 0.000 0.887 259 S HN 0.659 nan 8.310 nan 0.000 0.542 260 P HA 0.255 nan 4.420 nan 0.000 0.269 260 P C -0.866 176.437 177.300 0.005 0.000 1.209 260 P CA -0.299 62.807 63.100 0.010 0.000 0.776 260 P CB 0.225 31.930 31.700 0.009 0.000 0.876 261 A N 1.972 124.791 122.820 -0.001 0.000 2.371 261 A HA 0.436 4.758 4.320 0.002 0.000 0.257 261 A C 1.044 178.622 177.584 -0.010 0.000 1.089 261 A CA 0.500 52.532 52.037 -0.009 0.000 0.794 261 A CB -0.300 18.694 19.000 -0.010 0.000 1.029 261 A HN 0.665 nan 8.150 nan 0.000 0.488 262 T N -1.475 113.068 114.554 -0.018 0.000 3.009 262 T HA 0.547 4.898 4.350 0.002 0.000 0.267 262 T C 0.674 175.360 174.700 -0.024 0.000 0.942 262 T CA 0.738 62.827 62.100 -0.017 0.000 0.883 262 T CB 0.012 68.869 68.868 -0.018 0.000 1.192 262 T HN 1.820 nan 8.240 nan 0.000 0.524 263 G N 1.959 110.740 108.800 -0.033 0.000 2.510 263 G HA2 0.423 4.384 3.960 0.002 0.000 0.277 263 G HA3 0.423 4.384 3.960 0.002 0.000 0.277 263 G C -1.407 173.468 174.900 -0.042 0.000 1.223 263 G CA -0.153 44.924 45.100 -0.038 0.000 0.887 263 G HN 0.281 nan 8.290 nan 0.000 0.485 264 N N -0.728 117.942 118.700 -0.050 0.000 2.365 264 N HA 0.274 5.015 4.740 0.002 0.000 0.257 264 N C -0.643 174.829 175.510 -0.064 0.000 1.287 264 N CA -0.192 52.830 53.050 -0.047 0.000 0.882 264 N CB 1.079 39.546 38.487 -0.033 0.000 1.250 264 N HN 0.365 nan 8.380 nan 0.000 0.507 265 V N 2.271 122.131 119.914 -0.090 0.000 2.383 265 V HA 0.475 4.596 4.120 0.002 0.000 0.275 265 V C -2.097 173.926 176.094 -0.119 0.000 1.036 265 V CA -1.500 60.727 62.300 -0.122 0.000 0.889 265 V CB 1.493 33.209 31.823 -0.178 0.000 0.985 265 V HN 0.194 nan 8.190 nan 0.000 0.459 266 P HA 0.461 nan 4.420 nan 0.000 0.284 266 P C -1.087 176.138 177.300 -0.124 0.000 1.253 266 P CA -0.271 62.774 63.100 -0.091 0.000 0.800 266 P CB 1.897 33.560 31.700 -0.062 0.000 0.961 267 V N 4.128 123.986 119.914 -0.094 0.000 2.932 267 V HA 0.388 4.509 4.120 0.002 0.000 0.307 267 V C 0.018 176.110 176.094 -0.004 0.000 1.147 267 V CA -0.591 61.647 62.300 -0.103 0.000 0.951 267 V CB 2.436 34.155 31.823 -0.173 0.000 1.031 267 V HN 0.401 nan 8.190 nan 0.000 0.426 268 I N 3.318 123.901 120.570 0.022 0.000 2.355 268 I HA 0.626 4.797 4.170 0.002 0.000 0.288 268 I C 0.564 176.752 176.117 0.118 0.000 0.999 268 I CA -0.497 60.864 61.300 0.101 0.000 1.163 268 I CB 1.702 39.754 38.000 0.086 0.000 1.316 268 I HN 0.750 nan 8.210 nan 0.000 0.454 269 A N 6.406 129.333 122.820 0.179 0.000 2.409 269 A HA 0.611 4.932 4.320 0.002 0.000 0.262 269 A C -0.529 177.042 177.584 -0.021 0.000 1.113 269 A CA -0.217 51.845 52.037 0.042 0.000 0.790 269 A CB 0.975 20.135 19.000 0.266 0.000 1.046 269 A HN 0.535 nan 8.150 nan 0.000 0.496 270 V N 2.311 122.028 119.914 -0.329 0.000 2.891 270 V HA 0.765 4.886 4.120 0.002 0.000 0.304 270 V C 0.161 176.086 176.094 -0.282 0.000 1.171 270 V CA 0.540 62.767 62.300 -0.121 0.000 0.943 270 V CB 2.013 33.805 31.823 -0.051 0.000 1.037 270 V HN 1.541 nan 8.190 nan 0.000 0.427 271 G N 3.276 112.041 108.800 -0.058 0.000 3.176 271 G HA2 0.914 4.875 3.960 0.002 0.000 0.272 271 G HA3 0.914 4.875 3.960 0.002 0.000 0.272 271 G C -0.324 174.615 174.900 0.065 0.000 1.349 271 G CA -0.378 44.683 45.100 -0.066 0.000 0.953 271 G HN 1.464 nan 8.290 nan 0.000 0.559 272 G N -1.685 107.204 108.800 0.147 0.000 2.690 272 G HA2 0.493 4.454 3.960 0.002 0.000 0.293 272 G HA3 0.493 4.454 3.960 0.002 0.000 0.293 272 G C -0.254 174.740 174.900 0.157 0.000 1.399 272 G CA -0.640 44.520 45.100 0.099 0.000 0.890 272 G HN 0.549 nan 8.290 nan 0.000 0.485 273 L N 1.307 122.542 121.223 0.020 0.000 2.667 273 L HA 0.310 4.651 4.340 0.002 0.000 0.232 273 L C 1.851 178.670 176.870 -0.084 0.000 1.138 273 L CA 0.509 55.328 54.840 -0.034 0.000 0.921 273 L CB -0.382 41.637 42.059 -0.067 0.000 1.180 273 L HN 1.081 nan 8.230 nan 0.000 0.487 274 G N 0.930 109.697 108.800 -0.054 0.000 2.583 274 G HA2 -0.290 3.671 3.960 0.002 0.000 0.292 274 G HA3 -0.290 3.671 3.960 0.002 0.000 0.292 274 G C -0.156 174.768 174.900 0.040 0.000 1.203 274 G CA -0.017 45.105 45.100 0.037 0.000 0.987 274 G HN 0.022 nan 8.290 nan 0.000 0.554 275 V N 0.249 120.179 119.914 0.026 0.000 2.686 275 V HA 0.685 4.806 4.120 0.002 0.000 0.306 275 V C 1.073 177.124 176.094 -0.071 0.000 1.065 275 V CA 0.992 63.302 62.300 0.016 0.000 0.894 275 V CB 0.842 32.704 31.823 0.066 0.000 1.004 275 V HN 2.844 nan 8.190 nan 0.000 0.424 276 G N 3.379 112.132 108.800 -0.078 0.000 2.195 276 G HA2 -0.192 3.769 3.960 0.002 0.000 0.224 276 G HA3 -0.192 3.769 3.960 0.002 0.000 0.224 276 G C 0.512 175.305 174.900 -0.179 0.000 0.990 276 G CA 0.395 45.446 45.100 -0.082 0.000 0.639 276 G HN 0.586 nan 8.290 nan 0.000 0.514 277 I N -0.219 120.155 120.570 -0.327 0.000 2.512 277 I HA 0.313 4.484 4.170 0.002 0.000 0.247 277 I C 1.108 177.191 176.117 -0.055 0.000 1.094 277 I CA 1.135 62.206 61.300 -0.382 0.000 1.427 277 I CB 0.240 37.933 38.000 -0.513 0.000 1.149 277 I HN 0.096 nan 8.210 nan 0.000 0.438 278 K N 1.030 121.395 120.400 -0.058 0.000 2.513 278 K HA 0.144 4.465 4.320 0.002 0.000 0.251 278 K C -0.612 175.978 176.600 -0.017 0.000 0.939 278 K CA -0.330 55.953 56.287 -0.007 0.000 0.793 278 K CB 1.860 34.359 32.500 -0.002 0.000 1.241 278 K HN 0.038 nan 8.250 nan 0.000 0.431 279 D N 1.767 122.169 120.400 0.003 0.000 2.234 279 D HA -0.004 4.637 4.640 0.002 0.000 0.205 279 D C 0.410 176.714 176.300 0.007 0.000 0.962 279 D CA 0.158 54.160 54.000 0.004 0.000 0.855 279 D CB 0.475 41.280 40.800 0.008 0.000 0.951 279 D HN 0.063 nan 8.370 nan 0.000 0.500 280 V N -0.284 119.635 119.914 0.009 0.000 3.167 280 V HA 0.200 4.321 4.120 0.002 0.000 0.293 280 V C -2.015 174.092 176.094 0.022 0.000 1.379 280 V CA -1.093 61.218 62.300 0.018 0.000 1.019 280 V CB 2.307 34.147 31.823 0.028 0.000 1.115 280 V HN 0.010 nan 8.190 nan 0.000 0.442 281 D N 5.803 126.221 120.400 0.030 0.000 2.374 281 D HA 0.414 5.055 4.640 0.002 0.000 0.240 281 D C -1.638 174.689 176.300 0.045 0.000 1.229 281 D CA -1.958 52.067 54.000 0.041 0.000 0.895 281 D CB 1.927 42.757 40.800 0.051 0.000 1.046 281 D HN 0.335 nan 8.370 nan 0.000 0.498 282 P HA -0.128 nan 4.420 nan 0.000 0.219 282 P C 0.874 178.198 177.300 0.040 0.000 1.146 282 P CA 0.865 63.986 63.100 0.036 0.000 0.808 282 P CB 0.284 32.002 31.700 0.029 0.000 0.779 283 K N -0.606 119.822 120.400 0.045 0.000 2.432 283 K HA 0.078 4.399 4.320 0.002 0.000 0.196 283 K C 1.023 177.660 176.600 0.061 0.000 1.038 283 K CA 0.325 56.642 56.287 0.049 0.000 0.986 283 K CB -0.640 31.890 32.500 0.050 0.000 0.782 283 K HN 0.090 nan 8.250 nan 0.000 0.485 284 S N 1.465 117.208 115.700 0.071 0.000 2.548 284 S HA 0.116 4.587 4.470 0.002 0.000 0.277 284 S C 0.753 175.413 174.600 0.100 0.000 1.315 284 S CA -0.325 57.931 58.200 0.094 0.000 1.050 284 S CB 0.575 63.841 63.200 0.110 0.000 0.918 284 S HN 0.404 nan 8.310 nan 0.000 0.497 285 T N 2.969 117.590 114.554 0.113 0.000 3.228 285 T HA 0.268 4.619 4.350 0.002 0.000 0.278 285 T C 0.102 174.885 174.700 0.138 0.000 1.014 285 T CA -0.485 61.674 62.100 0.098 0.000 0.904 285 T CB -0.501 68.407 68.868 0.066 0.000 1.110 285 T HN 0.469 nan 8.240 nan 0.000 0.541 286 F N 3.713 123.664 119.950 0.002 0.000 2.623 286 F HA 0.407 4.935 4.527 0.001 0.000 0.383 286 F C 0.101 175.898 175.800 -0.005 0.000 1.077 286 F CA -0.805 57.191 58.000 -0.006 0.000 1.268 286 F CB 0.342 39.335 39.000 -0.011 0.000 1.053 286 F HN -0.006 nan 8.300 nan 0.000 0.571 287 R N 6.777 127.020 120.500 -0.428 0.000 2.513 287 R HA 0.318 4.659 4.340 0.002 0.000 0.283 287 R C -2.648 173.292 176.300 -0.600 0.000 1.535 287 R CA -1.918 53.920 56.100 -0.437 0.000 1.315 287 R CB 0.223 30.417 30.300 -0.177 0.000 1.163 287 R HN 0.444 nan 8.270 nan 0.000 0.573 288 P HA 0.168 nan 4.420 nan 0.000 0.278 288 P C -0.553 176.583 177.300 -0.273 0.000 1.238 288 P CA -0.386 62.327 63.100 -0.646 0.000 0.794 288 P CB 1.169 32.485 31.700 -0.640 0.000 0.955 289 D N 2.423 122.738 120.400 -0.142 0.000 2.393 289 D HA 0.222 4.863 4.640 0.002 0.000 0.232 289 D C 0.072 176.341 176.300 -0.052 0.000 1.192 289 D CA -0.099 53.854 54.000 -0.079 0.000 0.882 289 D CB 0.060 40.833 40.800 -0.044 0.000 1.038 289 D HN 0.234 nan 8.370 nan 0.000 0.499 295 T N -0.136 114.416 114.554 -0.002 0.000 2.829 295 T HA 0.655 5.006 4.350 0.002 0.000 0.282 295 T C 0.646 175.342 174.700 -0.008 0.000 0.990 295 T CA 0.536 62.630 62.100 -0.010 0.000 1.028 295 T CB 1.583 70.448 68.868 -0.004 0.000 0.951 295 T HN 0.592 nan 8.240 nan 0.000 0.460 296 A N 2.844 125.647 122.820 -0.028 0.000 2.901 296 A HA 0.563 4.884 4.320 0.002 0.000 0.212 296 A C 1.615 179.181 177.584 -0.030 0.000 2.026 296 A CA 1.364 53.367 52.037 -0.056 0.000 0.806 296 A CB -0.760 18.186 19.000 -0.091 0.000 1.353 296 A HN 1.670 nan 8.150 nan 0.000 0.496 297 S N -1.381 114.297 115.700 -0.036 0.000 1.185 297 S HA -0.192 4.279 4.470 0.002 0.000 0.254 297 S C 0.050 174.641 174.600 -0.014 0.000 0.548 297 S CA 1.266 59.459 58.200 -0.011 0.000 0.931 297 S CB -1.962 61.248 63.200 0.016 0.000 0.775 297 S HN 1.294 nan 8.310 nan 0.000 0.489 298 D N 0.691 121.087 120.400 -0.007 0.000 2.692 298 D HA 0.394 5.035 4.640 0.002 0.000 0.290 298 D C 0.742 177.026 176.300 -0.028 0.000 1.455 298 D CA 0.604 54.610 54.000 0.009 0.000 0.796 298 D CB 0.338 41.176 40.800 0.064 0.000 1.131 298 D HN 0.457 nan 8.370 nan 0.000 0.467 299 T N -0.284 114.148 114.554 -0.203 0.000 2.983 299 T HA 0.061 4.412 4.350 0.002 0.000 0.250 299 T C 0.667 175.240 174.700 -0.212 0.000 1.037 299 T CA 0.512 62.368 62.100 -0.406 0.000 1.142 299 T CB 0.067 68.408 68.868 -0.879 0.000 0.876 299 T HN -0.055 nan 8.240 nan 0.000 0.455 300 K N 2.158 122.468 120.400 -0.149 0.000 2.206 300 K HA 0.213 4.534 4.320 0.002 0.000 0.268 300 K C 1.577 178.142 176.600 -0.058 0.000 1.111 300 K CA -0.435 55.797 56.287 -0.092 0.000 0.955 300 K CB -0.193 32.262 32.500 -0.075 0.000 1.406 300 K HN 0.537 nan 8.250 nan 0.000 0.427 301 c N 1.445 120.013 118.600 -0.052 0.000 2.411 301 c HA 0.011 4.582 4.570 0.002 0.000 0.279 301 c C 1.142 175.219 174.090 -0.022 0.000 1.288 301 c CA -0.265 56.044 56.329 -0.034 0.000 1.764 301 c CB -0.570 41.919 42.510 -0.035 0.000 1.974 301 c HN 0.344 nan 8.230 nan 0.000 0.498 305 G N 1.228 110.044 108.800 0.027 0.000 2.650 305 G HA2 0.158 4.119 3.960 0.002 0.000 0.214 305 G HA3 0.158 4.119 3.960 0.002 0.000 0.214 305 G C 0.539 175.476 174.900 0.062 0.000 1.136 305 G CA 0.836 45.960 45.100 0.040 0.000 0.789 305 G HN 0.502 nan 8.290 nan 0.000 0.536 306 L N 1.185 122.447 121.223 0.064 0.000 2.455 306 L HA 0.358 4.699 4.340 0.002 0.000 0.272 306 L C 0.033 176.967 176.870 0.106 0.000 1.174 306 L CA -1.027 53.873 54.840 0.100 0.000 0.869 306 L CB 0.390 42.499 42.059 0.083 0.000 1.130 306 L HN 0.248 nan 8.230 nan 0.000 0.474 307 H N 3.632 122.721 119.070 0.033 0.000 2.742 307 H HA 0.250 4.807 4.556 0.002 0.000 0.302 307 H C -0.985 174.301 175.328 -0.070 0.000 1.069 307 H CA -0.153 55.871 56.048 -0.041 0.000 1.446 307 H CB 0.416 30.125 29.762 -0.089 0.000 1.462 307 H HN 0.659 nan 8.280 nan 0.000 0.499 308 D N 3.669 123.708 120.400 -0.603 0.000 2.467 308 D HA 0.060 4.701 4.640 0.002 0.000 0.220 308 D C 0.096 175.988 176.300 -0.679 0.000 1.103 308 D CA -0.248 53.533 54.000 -0.365 0.000 0.886 308 D CB 0.044 40.732 40.800 -0.186 0.000 1.025 308 D HN 0.763 nan 8.370 nan 0.000 0.514 309 N N 0.906 118.994 118.700 -1.020 0.000 2.309 309 N HA -0.107 4.634 4.740 0.002 0.000 0.182 309 N C 1.412 176.425 175.510 -0.828 0.000 1.018 309 N CA 1.029 53.318 53.050 -1.268 0.000 0.876 309 N CB 0.344 37.420 38.487 -2.352 0.000 0.972 309 N HN 0.295 nan 8.380 nan 0.000 0.434 310 T N 0.382 114.754 114.554 -0.304 0.000 2.777 310 T HA -0.009 4.342 4.350 0.002 0.000 0.266 310 T C 1.267 175.951 174.700 -0.026 0.000 1.040 310 T CA 0.991 63.080 62.100 -0.018 0.000 1.141 310 T CB -0.046 68.928 68.868 0.177 0.000 0.868 310 T HN 0.306 nan 8.240 nan 0.000 0.444 311 N N 0.176 118.827 118.700 -0.081 0.000 2.273 311 N HA 0.297 5.038 4.740 0.002 0.000 0.192 311 N C 0.540 175.998 175.510 -0.086 0.000 1.132 311 N CA 0.250 53.260 53.050 -0.066 0.000 0.887 311 N CB 0.904 39.336 38.487 -0.092 0.000 1.048 311 N HN 0.308 nan 8.380 nan 0.000 0.490 312 A N 0.302 123.032 122.820 -0.151 0.000 2.843 312 A HA 0.228 4.549 4.320 0.002 0.000 0.248 312 A C -0.843 176.649 177.584 -0.153 0.000 0.904 312 A CA -0.291 51.661 52.037 -0.141 0.000 1.091 312 A CB 0.332 19.236 19.000 -0.161 0.000 1.208 312 A HN -0.061 nan 8.150 nan 0.000 0.476 313 D N 0.382 120.720 120.400 -0.103 0.000 2.323 313 D HA 0.117 4.759 4.640 0.002 0.000 0.242 313 D C 0.964 177.309 176.300 0.076 0.000 1.347 313 D CA -0.375 53.615 54.000 -0.016 0.000 0.988 313 D CB 0.922 41.687 40.800 -0.058 0.000 1.314 313 D HN 0.195 nan 8.370 nan 0.000 0.564 314 R N 2.565 123.100 120.500 0.059 0.000 2.091 314 R HA -0.149 4.192 4.340 0.002 0.000 0.238 314 R C 0.394 176.781 176.300 0.146 0.000 1.136 314 R CA 1.461 57.614 56.100 0.089 0.000 0.959 314 R CB 0.010 30.306 30.300 -0.006 0.000 0.856 314 R HN 0.354 nan 8.270 nan 0.000 0.437 315 D N -0.441 120.024 120.400 0.107 0.000 2.144 315 D HA -0.170 4.471 4.640 0.002 0.000 0.199 315 D C 1.634 177.989 176.300 0.092 0.000 0.984 315 D CA 1.070 55.126 54.000 0.094 0.000 0.834 315 D CB -0.485 40.354 40.800 0.064 0.000 0.955 315 D HN 0.332 nan 8.370 nan 0.000 0.465 316 Y N 1.692 121.988 120.300 -0.007 0.000 2.165 316 Y HA -0.229 4.323 4.550 0.004 0.000 0.286 316 Y C 1.748 177.639 175.900 -0.015 0.000 1.155 316 Y CA 1.658 59.730 58.100 -0.046 0.000 1.164 316 Y CB -0.054 38.327 38.460 -0.131 0.000 0.978 316 Y HN -0.140 nan 8.280 nan 0.000 0.513 317 D N -0.486 119.985 120.400 0.118 0.000 2.123 317 D HA -0.197 4.444 4.640 0.002 0.000 0.196 317 D C 2.255 178.498 176.300 -0.094 0.000 0.992 317 D CA 2.294 56.314 54.000 0.033 0.000 0.833 317 D CB -0.516 40.425 40.800 0.234 0.000 0.954 317 D HN 0.596 nan 8.370 nan 0.000 0.455 318 T N -1.172 113.373 114.554 -0.014 0.000 2.962 318 T HA -0.093 4.258 4.350 0.002 0.000 0.270 318 T C 1.852 176.511 174.700 -0.068 0.000 1.088 318 T CA 1.275 63.354 62.100 -0.033 0.000 1.127 318 T CB -0.327 68.574 68.868 0.055 0.000 0.883 318 T HN 0.098 nan 8.240 nan 0.000 0.493 319 V N -2.060 117.777 119.914 -0.129 0.000 3.542 319 V HA 0.476 4.597 4.120 0.002 0.000 0.296 319 V C 0.352 176.324 176.094 -0.204 0.000 1.364 319 V CA -0.521 61.701 62.300 -0.131 0.000 1.118 319 V CB -0.691 31.063 31.823 -0.115 0.000 0.972 319 V HN 0.350 nan 8.190 nan 0.000 0.430 320 N N 1.859 120.386 118.700 -0.289 0.000 2.672 320 N HA 0.280 5.021 4.740 0.002 0.000 0.295 320 N C -2.147 173.248 175.510 -0.193 0.000 1.924 320 N CA -0.707 52.165 53.050 -0.296 0.000 0.851 320 N CB 1.606 39.731 38.487 -0.603 0.000 1.281 320 N HN 0.311 nan 8.380 nan 0.000 0.494 321 P HA -0.218 nan 4.420 nan 0.000 0.218 321 P C 1.239 178.418 177.300 -0.200 0.000 1.146 321 P CA 1.341 64.317 63.100 -0.208 0.000 0.813 321 P CB 0.335 31.911 31.700 -0.208 0.000 0.778 322 E N 0.773 120.891 120.200 -0.137 0.000 2.118 322 E HA -0.241 4.110 4.350 0.002 0.000 0.195 322 E C 1.723 178.222 176.600 -0.168 0.000 0.992 322 E CA 1.118 57.427 56.400 -0.151 0.000 0.804 322 E CB -0.738 28.893 29.700 -0.114 0.000 0.741 322 E HN 0.183 nan 8.360 nan 0.000 0.458 323 E N 1.095 121.226 120.200 -0.115 0.000 2.031 323 E HA -0.129 4.222 4.350 0.002 0.000 0.193 323 E C 2.265 178.804 176.600 -0.101 0.000 0.994 323 E CA 1.756 58.114 56.400 -0.071 0.000 0.800 323 E CB -0.114 29.607 29.700 0.036 0.000 0.752 323 E HN 0.182 nan 8.360 nan 0.000 0.447 324 S N 0.125 115.746 115.700 -0.131 0.000 2.370 324 S HA -0.217 4.254 4.470 0.002 0.000 0.226 324 S C 2.043 176.531 174.600 -0.187 0.000 1.033 324 S CA 0.999 59.100 58.200 -0.166 0.000 1.011 324 S CB -0.425 62.612 63.200 -0.271 0.000 0.852 324 S HN 0.431 nan 8.310 nan 0.000 0.457 325 A N 1.324 124.011 122.820 -0.221 0.000 1.908 325 A HA -0.084 4.237 4.320 0.002 0.000 0.218 325 A C 2.126 179.603 177.584 -0.178 0.000 1.181 325 A CA 1.377 53.287 52.037 -0.212 0.000 0.627 325 A CB -0.747 18.126 19.000 -0.211 0.000 0.818 325 A HN 0.466 nan 8.150 nan 0.000 0.445 326 L N -1.326 119.772 121.223 -0.208 0.000 2.109 326 L HA -0.131 4.210 4.340 0.002 0.000 0.207 326 L C 2.849 179.637 176.870 -0.136 0.000 1.086 326 L CA 1.204 55.913 54.840 -0.219 0.000 0.760 326 L CB -0.387 41.490 42.059 -0.303 0.000 0.910 326 L HN 0.332 nan 8.230 nan 0.000 0.437 327 R N -0.149 120.286 120.500 -0.109 0.000 2.092 327 R HA -0.074 4.267 4.340 0.002 0.000 0.231 327 R C 2.403 178.665 176.300 -0.063 0.000 1.119 327 R CA 1.188 57.249 56.100 -0.066 0.000 0.970 327 R CB -0.432 29.847 30.300 -0.036 0.000 0.864 327 R HN 0.326 nan 8.270 nan 0.000 0.440 328 A N 1.350 124.121 122.820 -0.083 0.000 1.930 328 A HA -0.134 4.187 4.320 0.002 0.000 0.217 328 A C 2.078 179.628 177.584 -0.055 0.000 1.175 328 A CA 0.891 52.882 52.037 -0.076 0.000 0.627 328 A CB -0.356 18.579 19.000 -0.108 0.000 0.815 328 A HN 0.225 nan 8.150 nan 0.000 0.443 329 L N -0.014 121.174 121.223 -0.058 0.000 2.017 329 L HA -0.105 4.236 4.340 0.002 0.000 0.208 329 L C 2.351 179.216 176.870 -0.008 0.000 1.073 329 L CA 1.942 56.769 54.840 -0.022 0.000 0.745 329 L CB -0.653 41.389 42.059 -0.029 0.000 0.894 329 L HN 0.138 nan 8.230 nan 0.000 0.432 330 V N 0.411 120.304 119.914 -0.034 0.000 2.282 330 V HA -0.343 3.778 4.120 0.002 0.000 0.249 330 V C 2.790 178.870 176.094 -0.023 0.000 1.057 330 V CA 1.864 64.145 62.300 -0.033 0.000 1.032 330 V CB -1.422 30.372 31.823 -0.049 0.000 0.645 330 V HN 0.639 nan 8.190 nan 0.000 0.447 331 A N 0.253 123.056 122.820 -0.027 0.000 2.125 331 A HA -0.152 4.169 4.320 0.002 0.000 0.219 331 A C 2.392 179.958 177.584 -0.031 0.000 1.156 331 A CA 1.804 53.824 52.037 -0.027 0.000 0.671 331 A CB -0.536 18.447 19.000 -0.029 0.000 0.794 331 A HN 0.710 nan 8.150 nan 0.000 0.459 332 S N -0.599 115.090 115.700 -0.019 0.000 2.562 332 S HA 0.473 4.944 4.470 0.002 0.000 0.221 332 S C 0.890 175.477 174.600 -0.021 0.000 0.975 332 S CA 0.363 58.539 58.200 -0.040 0.000 0.918 332 S CB -0.486 62.710 63.200 -0.007 0.000 0.772 332 S HN 0.819 nan 8.310 nan 0.000 0.531 333 A N 2.119 124.953 122.820 0.024 0.000 2.401 333 A HA 0.516 4.837 4.320 0.002 0.000 0.259 333 A C 1.078 178.664 177.584 0.004 0.000 1.103 333 A CA -0.445 51.619 52.037 0.045 0.000 0.789 333 A CB 0.467 19.463 19.000 -0.006 0.000 1.035 333 A HN 0.643 nan 8.150 nan 0.000 0.491 334 K N 1.902 122.314 120.400 0.020 0.000 2.348 334 K HA 0.257 4.578 4.320 0.002 0.000 0.194 334 K C 1.023 177.633 176.600 0.017 0.000 1.052 334 K CA 0.915 57.204 56.287 0.002 0.000 1.004 334 K CB 0.396 32.895 32.500 -0.001 0.000 0.873 334 K HN 0.595 nan 8.250 nan 0.000 0.523 335 G N 0.462 109.283 108.800 0.035 0.000 2.831 335 G HA2 0.171 4.132 3.960 0.002 0.000 0.200 335 G HA3 0.171 4.132 3.960 0.002 0.000 0.200 335 G C -0.343 174.654 174.900 0.161 0.000 1.130 335 G CA 0.188 45.352 45.100 0.107 0.000 0.678 335 G HN 0.576 nan 8.290 nan 0.000 0.795 336 H N -1.872 117.185 119.070 -0.022 0.000 3.068 336 H HA 0.702 5.259 4.556 0.001 0.000 0.342 336 H C -1.787 173.523 175.328 -0.031 0.000 1.284 336 H CA -1.104 54.919 56.048 -0.041 0.000 1.181 336 H CB 1.247 30.984 29.762 -0.043 0.000 1.898 336 H HN 0.083 nan 8.280 nan 0.000 0.540 337 I N 1.589 122.167 120.570 0.013 0.000 2.569 337 I HA 0.310 4.481 4.170 0.002 0.000 0.290 337 I C -1.151 174.962 176.117 -0.006 0.000 1.088 337 I CA -0.613 60.664 61.300 -0.039 0.000 1.047 337 I CB 2.199 40.175 38.000 -0.041 0.000 1.237 337 I HN 0.592 nan 8.210 nan 0.000 0.421 338 E N 6.293 126.489 120.200 -0.007 0.000 2.187 338 E HA 0.664 5.015 4.350 0.002 0.000 0.268 338 E C -1.118 175.478 176.600 -0.006 0.000 0.896 338 E CA -0.348 56.041 56.400 -0.017 0.000 0.766 338 E CB 2.664 32.353 29.700 -0.017 0.000 1.142 338 E HN 0.376 nan 8.360 nan 0.000 0.408 339 I N 1.627 122.194 120.570 -0.004 0.000 2.466 339 I HA 0.388 4.559 4.170 0.002 0.000 0.289 339 I C -0.737 175.405 176.117 0.043 0.000 1.026 339 I CA -0.675 60.634 61.300 0.014 0.000 1.078 339 I CB 2.003 39.999 38.000 -0.008 0.000 1.249 339 I HN 0.310 nan 8.210 nan 0.000 0.429 340 S N 6.390 122.125 115.700 0.058 0.000 2.707 340 S HA 0.570 5.041 4.470 0.002 0.000 0.303 340 S C -0.964 173.730 174.600 0.156 0.000 1.132 340 S CA -0.538 57.718 58.200 0.093 0.000 1.046 340 S CB 0.860 64.048 63.200 -0.020 0.000 1.004 340 S HN 0.548 nan 8.310 nan 0.000 0.483 341 Q N 2.465 122.368 119.800 0.171 0.000 2.544 341 Q HA 0.297 4.638 4.340 0.002 0.000 0.291 341 Q C 0.396 176.499 176.000 0.173 0.000 1.068 341 Q CA -0.742 55.159 55.803 0.163 0.000 0.785 341 Q CB 1.435 30.256 28.738 0.138 0.000 1.481 341 Q HN 0.822 nan 8.270 nan 0.000 0.430 342 Q N 0.096 119.999 119.800 0.173 0.000 2.079 342 Q HA -0.081 4.260 4.340 0.002 0.000 0.200 342 Q C -0.593 175.520 176.000 0.189 0.000 0.974 342 Q CA 1.476 57.402 55.803 0.205 0.000 0.840 342 Q CB 0.590 29.475 28.738 0.245 0.000 0.898 342 Q HN 0.478 nan 8.270 nan 0.000 0.430 343 D N -1.481 119.054 120.400 0.224 0.000 2.654 343 D HA 0.123 4.764 4.640 0.002 0.000 0.231 343 D C -0.377 176.076 176.300 0.256 0.000 1.239 343 D CA -0.389 53.712 54.000 0.168 0.000 0.790 343 D CB 1.678 42.458 40.800 -0.034 0.000 1.480 343 D HN 0.020 nan 8.370 nan 0.000 0.442 344 L N 0.972 122.310 121.223 0.192 0.000 2.463 344 L HA 0.165 4.506 4.340 0.002 0.000 0.219 344 L C 0.098 177.146 176.870 0.297 0.000 1.088 344 L CA 0.902 55.872 54.840 0.217 0.000 0.849 344 L CB -0.131 42.008 42.059 0.134 0.000 1.012 344 L HN 0.243 nan 8.230 nan 0.000 0.468 345 N N -0.736 118.085 118.700 0.202 0.000 2.335 345 N HA 0.659 5.400 4.740 0.002 0.000 0.304 345 N C -0.462 175.035 175.510 -0.023 0.000 1.135 345 N CA -0.238 52.904 53.050 0.154 0.000 0.817 345 N CB 1.787 40.345 38.487 0.119 0.000 1.294 345 N HN -0.000 nan 8.380 nan 0.000 0.497 346 A N -0.071 122.732 122.820 -0.029 0.000 2.288 346 A HA 0.713 5.034 4.320 0.002 0.000 0.328 346 A C -0.252 177.233 177.584 -0.164 0.000 1.123 346 A CA -0.476 51.453 52.037 -0.180 0.000 0.861 346 A CB 0.415 19.358 19.000 -0.094 0.000 1.272 346 A HN 0.481 nan 8.150 nan 0.000 0.490 347 T N 0.694 115.123 114.554 -0.209 0.000 2.749 347 T HA 0.383 4.734 4.350 0.002 0.000 0.295 347 T C -0.541 174.056 174.700 -0.172 0.000 0.936 347 T CA 0.151 62.152 62.100 -0.165 0.000 1.060 347 T CB 0.052 68.821 68.868 -0.165 0.000 0.904 347 T HN 0.688 nan 8.240 nan 0.000 0.500 348 c N 7.730 126.255 118.600 -0.125 0.000 2.379 348 c HA 0.730 5.301 4.570 0.002 0.000 0.323 348 c C -1.971 172.066 174.090 -0.089 0.000 1.262 348 c CA -1.873 54.384 56.329 -0.119 0.000 1.581 348 c CB 0.386 42.842 42.510 -0.091 0.000 2.221 348 c HN 0.725 nan 8.230 nan 0.000 0.497 349 P HA 0.404 nan 4.420 nan 0.000 0.279 349 P C -2.407 174.771 177.300 -0.203 0.000 1.282 349 P CA -0.897 62.132 63.100 -0.118 0.000 0.788 349 P CB 0.231 31.896 31.700 -0.058 0.000 1.139 350 P HA 0.148 nan 4.420 nan 0.000 0.255 350 P C 0.172 177.279 177.300 -0.322 0.000 1.248 350 P CA 0.581 63.506 63.100 -0.291 0.000 0.807 350 P CB 0.460 31.844 31.700 -0.526 0.000 1.150 351 L N 1.918 122.890 121.223 -0.417 0.000 2.352 351 L HA 0.466 4.807 4.340 0.002 0.000 0.269 351 L C -2.204 174.520 176.870 -0.243 0.000 1.034 351 L CA -2.346 52.194 54.840 -0.499 0.000 0.806 351 L CB 1.039 42.738 42.059 -0.600 0.000 1.244 351 L HN -0.169 nan 8.230 nan 0.000 0.447 352 P HA 0.179 nan 4.420 nan 0.000 0.272 352 P C 0.344 177.567 177.300 -0.128 0.000 1.230 352 P CA -0.348 62.678 63.100 -0.123 0.000 0.788 352 P CB 0.955 32.595 31.700 -0.100 0.000 0.949 353 R N 0.821 121.248 120.500 -0.123 0.000 2.081 353 R HA -0.074 4.267 4.340 0.002 0.000 0.235 353 R C 0.480 176.844 176.300 0.107 0.000 1.131 353 R CA 1.819 57.911 56.100 -0.013 0.000 0.960 353 R CB -0.354 29.986 30.300 0.067 0.000 0.856 353 R HN 0.672 nan 8.270 nan 0.000 0.436 354 Y N -3.250 117.027 120.300 -0.038 0.000 2.638 354 Y HA 0.345 4.892 4.550 -0.005 0.000 0.335 354 Y C -1.402 174.528 175.900 0.050 0.000 1.155 354 Y CA -1.971 56.140 58.100 0.018 0.000 1.046 354 Y CB 0.753 39.137 38.460 -0.127 0.000 1.303 354 Y HN -0.275 nan 8.280 nan 0.000 0.460 355 D N 2.126 122.729 120.400 0.338 0.000 2.352 355 D HA 0.230 4.871 4.640 0.002 0.000 0.245 355 D C 0.839 177.353 176.300 0.356 0.000 1.224 355 D CA 0.105 54.246 54.000 0.234 0.000 0.879 355 D CB 0.736 41.663 40.800 0.211 0.000 1.057 355 D HN 0.726 nan 8.370 nan 0.000 0.491 356 I N 3.528 124.204 120.570 0.177 0.000 2.179 356 I HA -0.259 3.912 4.170 0.002 0.000 0.242 356 I C 2.459 178.711 176.117 0.226 0.000 1.088 356 I CA 0.729 62.172 61.300 0.239 0.000 1.357 356 I CB -0.107 37.937 38.000 0.073 0.000 1.051 356 I HN 0.303 nan 8.210 nan 0.000 0.409 357 R N 0.339 120.927 120.500 0.146 0.000 2.105 357 R HA -0.194 4.147 4.340 0.002 0.000 0.239 357 R C 2.298 178.670 176.300 0.119 0.000 1.135 357 R CA 1.351 57.520 56.100 0.115 0.000 0.967 357 R CB -0.501 29.850 30.300 0.085 0.000 0.861 357 R HN 0.270 nan 8.270 nan 0.000 0.442 358 L N -0.406 120.904 121.223 0.145 0.000 2.027 358 L HA -0.156 4.185 4.340 0.002 0.000 0.206 358 L C 1.775 178.697 176.870 0.087 0.000 1.074 358 L CA 1.739 56.632 54.840 0.088 0.000 0.745 358 L CB -0.564 41.540 42.059 0.075 0.000 0.898 358 L HN 0.057 nan 8.230 nan 0.000 0.433 359 Y N 0.139 120.478 120.300 0.066 0.000 2.224 359 Y HA -0.233 4.321 4.550 0.008 0.000 0.289 359 Y C 2.427 178.338 175.900 0.018 0.000 1.146 359 Y CA 1.738 59.852 58.100 0.023 0.000 1.182 359 Y CB -0.398 38.055 38.460 -0.012 0.000 0.983 359 Y HN 0.301 nan 8.280 nan 0.000 0.524 360 D N -0.618 119.897 120.400 0.191 0.000 2.117 360 D HA -0.154 4.488 4.640 0.002 0.000 0.197 360 D C 2.241 178.575 176.300 0.057 0.000 0.987 360 D CA 1.327 55.391 54.000 0.107 0.000 0.829 360 D CB -0.401 40.456 40.800 0.095 0.000 0.961 360 D HN 0.332 nan 8.370 nan 0.000 0.460 361 A N 0.364 123.210 122.820 0.043 0.000 1.930 361 A HA -0.087 4.234 4.320 0.002 0.000 0.217 361 A C 2.371 179.948 177.584 -0.011 0.000 1.175 361 A CA 0.782 52.825 52.037 0.010 0.000 0.627 361 A CB -0.665 18.335 19.000 -0.001 0.000 0.815 361 A HN 0.208 nan 8.150 nan 0.000 0.443 362 L N -0.794 120.413 121.223 -0.026 0.000 2.056 362 L HA -0.175 4.166 4.340 0.002 0.000 0.207 362 L C 3.105 179.959 176.870 -0.027 0.000 1.078 362 L CA 1.007 55.815 54.840 -0.052 0.000 0.749 362 L CB -0.570 41.419 42.059 -0.117 0.000 0.901 362 L HN 0.430 nan 8.230 nan 0.000 0.433 363 A N 0.183 123.005 122.820 0.003 0.000 1.877 363 A HA -0.204 4.117 4.320 0.002 0.000 0.216 363 A C 2.549 180.134 177.584 0.001 0.000 1.186 363 A CA 1.834 53.879 52.037 0.013 0.000 0.620 363 A CB -0.782 18.241 19.000 0.039 0.000 0.822 363 A HN 0.399 nan 8.150 nan 0.000 0.443 364 A N -0.479 122.343 122.820 0.003 0.000 1.908 364 A HA -0.171 4.151 4.320 0.002 0.000 0.218 364 A C 2.127 179.702 177.584 -0.015 0.000 1.181 364 A CA 1.866 53.900 52.037 -0.004 0.000 0.627 364 A CB -0.364 18.635 19.000 -0.001 0.000 0.818 364 A HN 0.378 nan 8.150 nan 0.000 0.445 365 K N -0.618 119.769 120.400 -0.022 0.000 2.026 365 K HA -0.048 4.273 4.320 0.002 0.000 0.208 365 K C 2.051 178.627 176.600 -0.040 0.000 1.048 365 K CA 1.603 57.871 56.287 -0.032 0.000 0.929 365 K CB -0.502 31.976 32.500 -0.036 0.000 0.713 365 K HN 0.593 nan 8.250 nan 0.000 0.439 366 M N 0.209 119.785 119.600 -0.041 0.000 2.159 366 M HA -0.102 4.379 4.480 0.002 0.000 0.263 366 M C 2.234 178.507 176.300 -0.044 0.000 1.063 366 M CA 1.390 56.659 55.300 -0.051 0.000 1.110 366 M CB -0.365 32.211 32.600 -0.041 0.000 1.374 366 M HN 0.080 nan 8.290 nan 0.000 0.411 367 A N 0.127 122.930 122.820 -0.028 0.000 2.070 367 A HA 0.078 4.399 4.320 0.002 0.000 0.220 367 A C 1.985 179.553 177.584 -0.027 0.000 1.159 367 A CA 1.659 53.683 52.037 -0.022 0.000 0.656 367 A CB -0.545 18.448 19.000 -0.012 0.000 0.800 367 A HN 0.501 nan 8.150 nan 0.000 0.453 368 A N -1.892 120.909 122.820 -0.032 0.000 2.465 368 A HA 0.470 4.791 4.320 0.002 0.000 0.255 368 A C 1.524 179.082 177.584 -0.043 0.000 1.274 368 A CA 0.878 52.895 52.037 -0.032 0.000 0.920 368 A CB -0.803 18.180 19.000 -0.028 0.000 1.033 368 A HN 1.763 nan 8.150 nan 0.000 0.516 369 G N -0.849 107.916 108.800 -0.058 0.000 2.153 369 G HA2 -0.204 3.757 3.960 0.002 0.000 0.252 369 G HA3 -0.204 3.757 3.960 0.002 0.000 0.252 369 G C 0.186 175.026 174.900 -0.099 0.000 0.994 369 G CA 0.286 45.335 45.100 -0.084 0.000 0.698 369 G HN 0.774 nan 8.290 nan 0.000 0.521 370 V N 1.548 121.414 119.914 -0.080 0.000 2.530 370 V HA 0.360 4.481 4.120 0.002 0.000 0.282 370 V C 0.672 176.700 176.094 -0.110 0.000 1.048 370 V CA -0.502 61.755 62.300 -0.071 0.000 0.997 370 V CB 1.460 33.258 31.823 -0.042 0.000 0.987 370 V HN 0.229 nan 8.190 nan 0.000 0.477 371 K N 3.636 123.963 120.400 -0.123 0.000 2.174 371 K HA 0.584 4.905 4.320 0.002 0.000 0.275 371 K C -0.722 175.837 176.600 -0.068 0.000 1.015 371 K CA -0.379 55.782 56.287 -0.209 0.000 0.933 371 K CB 1.914 34.237 32.500 -0.294 0.000 1.025 371 K HN 0.396 nan 8.250 nan 0.000 0.463 372 V N 2.899 122.780 119.914 -0.056 0.000 2.531 372 V HA 0.386 4.507 4.120 0.002 0.000 0.301 372 V C -0.174 175.906 176.094 -0.023 0.000 1.034 372 V CA -0.918 61.362 62.300 -0.033 0.000 0.865 372 V CB 1.978 33.774 31.823 -0.046 0.000 0.995 372 V HN 0.645 nan 8.190 nan 0.000 0.424 373 R N 4.730 125.194 120.500 -0.060 0.000 2.494 373 R HA 0.770 5.111 4.340 0.002 0.000 0.305 373 R C -1.628 174.639 176.300 -0.055 0.000 0.959 373 R CA -0.576 55.450 56.100 -0.123 0.000 0.864 373 R CB 1.437 31.570 30.300 -0.279 0.000 1.159 373 R HN 0.712 nan 8.270 nan 0.000 0.446 374 I N 4.690 125.257 120.570 -0.005 0.000 2.447 374 I HA 0.307 4.478 4.170 0.002 0.000 0.287 374 I C -0.895 175.298 176.117 0.126 0.000 1.023 374 I CA -0.957 60.368 61.300 0.041 0.000 1.083 374 I CB 2.268 40.281 38.000 0.020 0.000 1.245 374 I HN 0.283 nan 8.210 nan 0.000 0.434 375 V N 7.032 127.041 119.914 0.159 0.000 2.487 375 V HA 0.588 4.709 4.120 0.002 0.000 0.298 375 V C -0.039 176.180 176.094 0.208 0.000 1.028 375 V CA -0.624 61.819 62.300 0.238 0.000 0.860 375 V CB 1.866 33.881 31.823 0.320 0.000 0.991 375 V HN 0.532 nan 8.190 nan 0.000 0.427 376 V N 1.599 121.640 119.914 0.213 0.000 3.164 376 V HA 0.755 4.876 4.120 0.002 0.000 0.313 376 V C 0.094 176.326 176.094 0.229 0.000 1.188 376 V CA -0.813 61.604 62.300 0.195 0.000 1.058 376 V CB 2.005 33.923 31.823 0.159 0.000 1.110 376 V HN 0.680 nan 8.190 nan 0.000 0.453 377 S N 0.656 116.484 115.700 0.213 0.000 2.564 377 S HA 0.171 4.642 4.470 0.002 0.000 0.278 377 S C -0.098 174.631 174.600 0.215 0.000 1.333 377 S CA -0.148 58.198 58.200 0.243 0.000 1.048 377 S CB 0.217 63.564 63.200 0.245 0.000 0.900 377 S HN 1.049 nan 8.310 nan 0.000 0.505 378 D N 4.059 124.597 120.400 0.230 0.000 2.472 378 D HA 0.108 4.749 4.640 0.002 0.000 0.248 378 D C -1.608 174.781 176.300 0.149 0.000 1.174 378 D CA -1.548 52.559 54.000 0.178 0.000 0.883 378 D CB 1.147 42.059 40.800 0.187 0.000 1.149 378 D HN 0.235 nan 8.370 nan 0.000 0.488 379 P HA -0.125 nan 4.420 nan 0.000 0.220 379 P C 0.885 178.236 177.300 0.086 0.000 1.144 379 P CA 1.314 64.468 63.100 0.090 0.000 0.800 379 P CB 0.114 31.855 31.700 0.068 0.000 0.772 380 A N -0.155 122.718 122.820 0.088 0.000 2.076 380 A HA -0.235 4.087 4.320 0.002 0.000 0.220 380 A C 2.062 179.708 177.584 0.103 0.000 1.160 380 A CA 1.496 53.579 52.037 0.077 0.000 0.653 380 A CB -1.271 17.767 19.000 0.062 0.000 0.801 380 A HN 0.198 nan 8.150 nan 0.000 0.455 381 N N -0.462 118.324 118.700 0.143 0.000 2.443 381 N HA -0.100 4.641 4.740 0.002 0.000 0.184 381 N C 1.150 176.751 175.510 0.151 0.000 1.037 381 N CA 0.473 53.633 53.050 0.183 0.000 0.896 381 N CB -0.185 38.452 38.487 0.250 0.000 0.959 381 N HN 0.584 nan 8.380 nan 0.000 0.442 390 Y N 2.263 122.634 120.300 0.118 0.000 2.627 390 Y HA 0.683 5.234 4.550 0.002 0.000 0.339 390 Y C 0.894 176.859 175.900 0.108 0.000 1.137 390 Y CA 0.620 58.804 58.100 0.140 0.000 1.361 390 Y CB 0.417 38.971 38.460 0.157 0.000 1.180 390 Y HN 0.183 nan 8.280 nan 0.000 0.512 391 S N -0.221 115.558 115.700 0.132 0.000 2.558 391 S HA 0.319 4.790 4.470 0.002 0.000 0.277 391 S C -0.427 174.164 174.600 -0.014 0.000 1.143 391 S CA -0.629 57.615 58.200 0.075 0.000 0.865 391 S CB 1.269 64.534 63.200 0.107 0.000 1.102 391 S HN 0.370 nan 8.310 nan 0.000 0.454 392 Q N 2.092 121.855 119.800 -0.062 0.000 2.118 392 Q HA 0.388 4.729 4.340 0.002 0.000 0.219 392 Q C -0.004 175.964 176.000 -0.054 0.000 0.794 392 Q CA -0.018 55.724 55.803 -0.102 0.000 1.035 392 Q CB 0.607 29.207 28.738 -0.230 0.000 1.177 392 Q HN 0.748 nan 8.270 nan 0.000 0.478 393 I N -4.103 116.461 120.570 -0.010 0.000 3.002 393 I HA 0.445 4.617 4.170 0.002 0.000 0.310 393 I C 0.351 176.482 176.117 0.023 0.000 1.087 393 I CA -1.078 60.228 61.300 0.009 0.000 1.017 393 I CB 1.886 39.904 38.000 0.030 0.000 1.226 393 I HN -0.250 nan 8.210 nan 0.000 0.443 394 K N 0.957 121.370 120.400 0.021 0.000 2.284 394 K HA 0.204 4.525 4.320 0.002 0.000 0.198 394 K C 0.513 177.132 176.600 0.032 0.000 1.048 394 K CA 0.583 56.885 56.287 0.025 0.000 0.987 394 K CB 0.448 32.958 32.500 0.017 0.000 0.800 394 K HN 0.700 nan 8.250 nan 0.000 0.486 395 S N -0.410 115.310 115.700 0.035 0.000 2.537 395 S HA 0.278 4.749 4.470 0.002 0.000 0.270 395 S C 0.447 175.076 174.600 0.047 0.000 1.142 395 S CA -0.741 57.482 58.200 0.039 0.000 0.870 395 S CB 1.053 64.271 63.200 0.030 0.000 1.112 395 S HN 0.093 nan 8.310 nan 0.000 0.466 396 L N 2.989 124.246 121.223 0.056 0.000 2.265 396 L HA -0.048 4.293 4.340 0.002 0.000 0.215 396 L C 2.748 179.652 176.870 0.056 0.000 1.117 396 L CA 1.496 56.376 54.840 0.066 0.000 0.782 396 L CB -0.607 41.496 42.059 0.075 0.000 0.914 396 L HN 0.897 nan 8.230 nan 0.000 0.441 397 S N -0.368 115.357 115.700 0.042 0.000 2.440 397 S HA -0.237 4.234 4.470 0.002 0.000 0.238 397 S C 1.601 176.214 174.600 0.022 0.000 1.010 397 S CA 1.342 59.560 58.200 0.032 0.000 0.972 397 S CB -0.341 62.873 63.200 0.023 0.000 0.774 397 S HN 0.553 nan 8.310 nan 0.000 0.501 398 E N 0.458 120.672 120.200 0.024 0.000 2.347 398 E HA 0.075 4.427 4.350 0.002 0.000 0.196 398 E C 1.715 178.319 176.600 0.006 0.000 1.008 398 E CA 1.022 57.426 56.400 0.008 0.000 0.852 398 E CB -0.177 29.533 29.700 0.017 0.000 0.783 398 E HN 0.659 nan 8.360 nan 0.000 0.505 399 I N 0.318 120.925 120.570 0.061 0.000 2.512 399 I HA -0.169 4.002 4.170 0.002 0.000 0.247 399 I C 2.532 178.721 176.117 0.119 0.000 1.094 399 I CA 0.668 62.051 61.300 0.139 0.000 1.427 399 I CB -0.110 37.974 38.000 0.141 0.000 1.149 399 I HN 0.070 nan 8.210 nan 0.000 0.438 400 S N 0.479 116.223 115.700 0.074 0.000 2.368 400 S HA -0.200 4.271 4.470 0.002 0.000 0.225 400 S C 1.616 176.234 174.600 0.030 0.000 1.030 400 S CA 1.347 59.582 58.200 0.058 0.000 0.999 400 S CB -0.536 62.696 63.200 0.052 0.000 0.844 400 S HN 0.314 nan 8.310 nan 0.000 0.459 401 D N 1.828 122.230 120.400 0.004 0.000 2.123 401 D HA -0.064 4.577 4.640 0.002 0.000 0.196 401 D C 2.105 178.367 176.300 -0.064 0.000 0.992 401 D CA 1.849 55.835 54.000 -0.023 0.000 0.833 401 D CB -0.923 39.859 40.800 -0.029 0.000 0.954 401 D HN 0.486 nan 8.370 nan 0.000 0.455 402 T N 0.975 115.447 114.554 -0.138 0.000 2.737 402 T HA -0.050 4.301 4.350 0.002 0.000 0.265 402 T C 2.267 176.874 174.700 -0.154 0.000 1.038 402 T CA 0.477 62.376 62.100 -0.335 0.000 1.144 402 T CB -0.303 68.065 68.868 -0.833 0.000 0.866 402 T HN 0.103 nan 8.240 nan 0.000 0.434 403 L N 0.545 121.807 121.223 0.066 0.000 2.042 403 L HA -0.112 4.229 4.340 0.002 0.000 0.210 403 L C 2.926 179.827 176.870 0.051 0.000 1.076 403 L CA 1.399 56.324 54.840 0.142 0.000 0.749 403 L CB -0.475 41.659 42.059 0.125 0.000 0.893 403 L HN 0.163 nan 8.230 nan 0.000 0.432 404 R N 0.253 120.768 120.500 0.024 0.000 2.073 404 R HA -0.168 4.173 4.340 0.002 0.000 0.234 404 R C 2.090 178.393 176.300 0.005 0.000 1.134 404 R CA 1.759 57.867 56.100 0.014 0.000 0.952 404 R CB -0.165 30.142 30.300 0.011 0.000 0.850 404 R HN 0.411 nan 8.270 nan 0.000 0.433 405 N N 0.482 119.175 118.700 -0.011 0.000 2.166 405 N HA -0.144 4.597 4.740 0.002 0.000 0.186 405 N C 1.679 177.192 175.510 0.005 0.000 1.019 405 N CA 1.040 54.085 53.050 -0.009 0.000 0.856 405 N CB -0.230 38.243 38.487 -0.024 0.000 0.993 405 N HN 0.171 nan 8.380 nan 0.000 0.426 406 R N 0.720 121.225 120.500 0.010 0.000 2.115 406 R HA 0.126 4.467 4.340 0.002 0.000 0.226 406 R C 2.310 178.630 176.300 0.034 0.000 1.100 406 R CA 0.221 56.343 56.100 0.037 0.000 0.980 406 R CB -1.005 29.338 30.300 0.071 0.000 0.875 406 R HN 0.300 nan 8.270 nan 0.000 0.445 407 L N 0.431 121.671 121.223 0.029 0.000 2.083 407 L HA -0.100 4.241 4.340 0.002 0.000 0.209 407 L C 2.405 179.284 176.870 0.015 0.000 1.083 407 L CA 1.216 56.068 54.840 0.020 0.000 0.752 407 L CB -0.493 41.576 42.059 0.017 0.000 0.899 407 L HN 0.135 nan 8.230 nan 0.000 0.433 408 A N 0.118 122.946 122.820 0.013 0.000 1.978 408 A HA -0.255 4.066 4.320 0.002 0.000 0.220 408 A C 1.938 179.528 177.584 0.010 0.000 1.170 408 A CA 2.098 54.141 52.037 0.010 0.000 0.636 408 A CB -0.836 18.169 19.000 0.008 0.000 0.810 408 A HN 0.571 nan 8.150 nan 0.000 0.448 409 N N -0.363 118.346 118.700 0.014 0.000 2.289 409 N HA -0.086 4.655 4.740 0.002 0.000 0.184 409 N C 1.409 176.926 175.510 0.011 0.000 1.016 409 N CA 1.490 54.548 53.050 0.014 0.000 0.872 409 N CB -0.222 38.276 38.487 0.019 0.000 0.973 409 N HN 0.808 nan 8.380 nan 0.000 0.433 410 I N -3.495 117.081 120.570 0.011 0.000 4.154 410 I HA 0.235 4.406 4.170 0.002 0.000 0.334 410 I C 1.000 177.120 176.117 0.004 0.000 1.371 410 I CA -0.031 61.273 61.300 0.007 0.000 1.110 410 I CB 0.513 38.518 38.000 0.008 0.000 1.085 410 I HN -0.098 nan 8.210 nan 0.000 0.398 411 T N -3.378 111.178 114.554 0.004 0.000 3.040 411 T HA 0.474 4.825 4.350 0.002 0.000 0.266 411 T C 1.473 176.175 174.700 0.002 0.000 1.005 411 T CA 0.458 62.559 62.100 0.002 0.000 0.906 411 T CB 0.677 69.546 68.868 0.002 0.000 1.082 411 T HN 0.625 nan 8.240 nan 0.000 0.531 412 G N 0.041 108.843 108.800 0.003 0.000 2.175 412 G HA2 0.269 4.230 3.960 0.002 0.000 0.244 412 G HA3 0.269 4.230 3.960 0.002 0.000 0.244 412 G C 0.522 175.424 174.900 0.004 0.000 0.982 412 G CA -0.273 44.829 45.100 0.003 0.000 0.641 412 G HN 1.676 nan 8.290 nan 0.000 0.527 413 G N -2.274 106.529 108.800 0.004 0.000 2.320 413 G HA2 0.511 4.472 3.960 0.002 0.000 0.297 413 G HA3 0.511 4.472 3.960 0.002 0.000 0.297 413 G C 0.229 175.132 174.900 0.006 0.000 1.344 413 G CA 0.598 45.701 45.100 0.005 0.000 0.851 413 G HN 0.237 nan 8.290 nan 0.000 0.567 414 Q N -0.510 119.294 119.800 0.006 0.000 2.124 414 Q HA -0.115 4.226 4.340 0.002 0.000 0.202 414 Q C 2.535 178.539 176.000 0.007 0.000 0.977 414 Q CA 1.841 57.647 55.803 0.006 0.000 0.850 414 Q CB -0.052 28.689 28.738 0.006 0.000 0.901 414 Q HN 0.701 nan 8.270 nan 0.000 0.429 415 Q N 0.119 119.922 119.800 0.007 0.000 2.046 415 Q HA -0.019 4.322 4.340 0.002 0.000 0.200 415 Q C 0.844 176.848 176.000 0.007 0.000 0.975 415 Q CA 0.882 56.690 55.803 0.007 0.000 0.836 415 Q CB -0.024 28.718 28.738 0.006 0.000 0.896 415 Q HN 0.273 nan 8.270 nan 0.000 0.428 419 K N 0.454 120.862 120.400 0.013 0.000 2.057 419 K HA -0.099 4.222 4.320 0.002 0.000 0.206 419 K C 1.782 178.393 176.600 0.019 0.000 1.050 419 K CA 2.039 58.336 56.287 0.017 0.000 0.935 419 K CB -0.189 32.320 32.500 0.016 0.000 0.715 419 K HN 0.445 nan 8.250 nan 0.000 0.439 420 T N 0.810 115.373 114.554 0.015 0.000 2.708 420 T HA -0.130 4.221 4.350 0.002 0.000 0.266 420 T C 1.853 176.560 174.700 0.011 0.000 1.037 420 T CA 1.398 63.507 62.100 0.014 0.000 1.146 420 T CB -0.283 68.591 68.868 0.010 0.000 0.865 420 T HN 0.413 nan 8.240 nan 0.000 0.435 421 A N 1.140 123.963 122.820 0.005 0.000 1.933 421 A HA -0.039 4.282 4.320 0.002 0.000 0.218 421 A C 2.298 179.880 177.584 -0.004 0.000 1.175 421 A CA 1.778 53.811 52.037 -0.006 0.000 0.628 421 A CB -0.662 18.334 19.000 -0.007 0.000 0.814 421 A HN 0.532 nan 8.150 nan 0.000 0.444 422 M N -0.923 118.684 119.600 0.011 0.000 2.123 422 M HA -0.145 4.336 4.480 0.002 0.000 0.263 422 M C 2.088 178.413 176.300 0.041 0.000 1.069 422 M CA 1.987 57.300 55.300 0.022 0.000 1.133 422 M CB -0.308 32.309 32.600 0.029 0.000 1.356 422 M HN 0.434 nan 8.290 nan 0.000 0.415 423 c N 0.234 118.863 118.600 0.047 0.000 2.432 423 c HA -0.042 4.529 4.570 0.002 0.000 0.280 423 c C 2.706 176.854 174.090 0.098 0.000 1.353 423 c CA 1.183 57.556 56.329 0.072 0.000 1.766 423 c CB -1.136 41.408 42.510 0.056 0.000 1.924 423 c HN 0.613 nan 8.230 nan 0.000 0.509 424 S N 0.563 116.296 115.700 0.055 0.000 2.496 424 S HA 0.007 4.478 4.470 0.002 0.000 0.224 424 S C 1.265 175.831 174.600 -0.058 0.000 0.996 424 S CA 0.738 58.959 58.200 0.036 0.000 0.927 424 S CB -0.161 63.036 63.200 -0.006 0.000 0.774 424 S HN 0.687 nan 8.310 nan 0.000 0.524 425 N N 0.208 118.863 118.700 -0.074 0.000 2.118 425 N HA 0.221 4.962 4.740 0.002 0.000 0.226 425 N C -0.888 174.556 175.510 -0.109 0.000 1.305 425 N CA -0.037 52.857 53.050 -0.260 0.000 0.890 425 N CB 1.016 39.392 38.487 -0.185 0.000 1.118 425 N HN 0.228 nan 8.380 nan 0.000 0.511 426 L N 1.507 122.800 121.223 0.117 0.000 2.334 426 L HA 0.424 4.765 4.340 0.002 0.000 0.276 426 L C -0.802 176.221 176.870 0.254 0.000 1.014 426 L CA -0.285 54.646 54.840 0.152 0.000 0.815 426 L CB 1.735 43.845 42.059 0.085 0.000 1.268 426 L HN -0.097 nan 8.230 nan 0.000 0.428 427 Q N 4.387 124.267 119.800 0.133 0.000 2.325 427 Q HA 0.598 4.939 4.340 0.002 0.000 0.270 427 Q C -1.670 174.389 176.000 0.098 0.000 1.020 427 Q CA -0.628 55.207 55.803 0.054 0.000 0.785 427 Q CB 2.487 31.029 28.738 -0.326 0.000 1.259 427 Q HN 0.547 nan 8.270 nan 0.000 0.452 428 L N 2.459 123.800 121.223 0.197 0.000 2.406 428 L HA 0.901 5.242 4.340 0.002 0.000 0.272 428 L C -1.713 175.294 176.870 0.227 0.000 0.980 428 L CA -0.166 54.783 54.840 0.181 0.000 0.831 428 L CB 1.724 43.856 42.059 0.122 0.000 1.253 428 L HN 0.711 nan 8.230 nan 0.000 0.406 429 A N 2.053 125.020 122.820 0.245 0.000 2.599 429 A HA 0.812 5.133 4.320 0.002 0.000 0.290 429 A C -0.688 177.011 177.584 0.193 0.000 1.101 429 A CA -0.047 52.114 52.037 0.207 0.000 0.674 429 A CB 1.395 20.529 19.000 0.223 0.000 1.277 429 A HN 0.764 nan 8.150 nan 0.000 0.419 430 T N -1.619 113.025 114.554 0.149 0.000 2.943 430 T HA 0.641 4.992 4.350 0.002 0.000 0.284 430 T C -0.292 174.527 174.700 0.197 0.000 1.015 430 T CA -0.420 61.790 62.100 0.182 0.000 1.042 430 T CB 0.895 69.853 68.868 0.149 0.000 1.055 430 T HN 1.166 nan 8.240 nan 0.000 0.500 431 F N 2.023 122.025 119.950 0.086 0.000 2.443 431 F HA 0.586 5.113 4.527 0.001 0.000 0.353 431 F C 0.364 176.082 175.800 -0.137 0.000 1.101 431 F CA -0.753 57.269 58.000 0.036 0.000 1.226 431 F CB 0.518 39.579 39.000 0.102 0.000 1.140 431 F HN 0.627 nan 8.300 nan 0.000 0.557 432 R N 2.528 122.402 120.500 -1.043 0.000 2.771 432 R HA 0.402 4.743 4.340 0.002 0.000 0.274 432 R C -0.135 175.120 176.300 -1.741 0.000 0.987 432 R CA -0.283 54.767 56.100 -1.750 0.000 0.908 432 R CB 1.861 31.650 30.300 -0.851 0.000 1.213 432 R HN 0.641 nan 8.270 nan 0.000 0.468 433 S N -1.421 113.144 115.700 -1.891 0.000 2.603 433 S HA 0.141 4.613 4.470 0.002 0.000 0.232 433 S C 0.212 174.311 174.600 -0.835 0.000 1.016 433 S CA -0.136 57.557 58.200 -0.845 0.000 0.976 433 S CB 0.270 62.970 63.200 -0.832 0.000 0.921 433 S HN 0.595 nan 8.310 nan 0.000 0.516 434 S N -0.057 115.075 115.700 -0.946 0.000 2.656 434 S HA 0.632 5.103 4.470 0.002 0.000 0.273 434 S C -2.915 171.412 174.600 -0.456 0.000 1.168 434 S CA -1.097 56.541 58.200 -0.936 0.000 0.817 434 S CB 0.883 63.828 63.200 -0.424 0.000 1.146 434 S HN -0.084 nan 8.310 nan 0.000 0.475 435 P HA -0.024 nan 4.420 nan 0.000 0.219 435 P C 0.125 177.413 177.300 -0.020 0.000 1.146 435 P CA 0.923 64.032 63.100 0.016 0.000 0.808 435 P CB -0.188 31.538 31.700 0.044 0.000 0.779 436 N N -0.038 118.641 118.700 -0.035 0.000 2.492 436 N HA 0.020 4.761 4.740 0.002 0.000 0.262 436 N C 1.569 177.095 175.510 0.027 0.000 1.202 436 N CA 0.575 53.616 53.050 -0.015 0.000 0.926 436 N CB 0.499 38.968 38.487 -0.029 0.000 1.078 436 N HN -0.077 nan 8.380 nan 0.000 0.454 437 G N 2.698 111.500 108.800 0.003 0.000 2.509 437 G HA2 -0.106 3.855 3.960 0.002 0.000 0.218 437 G HA3 -0.106 3.855 3.960 0.002 0.000 0.218 437 G C 0.358 175.261 174.900 0.006 0.000 1.124 437 G CA 0.909 46.024 45.100 0.026 0.000 0.776 437 G HN 0.555 nan 8.290 nan 0.000 0.547 438 K N -1.985 118.314 120.400 -0.168 0.000 2.399 438 K HA 0.333 4.654 4.320 0.002 0.000 0.260 438 K C -1.173 174.998 176.600 -0.714 0.000 1.049 438 K CA -1.186 54.798 56.287 -0.506 0.000 0.890 438 K CB 1.292 33.653 32.500 -0.232 0.000 1.430 438 K HN 0.123 nan 8.250 nan 0.000 0.459 439 W N 0.218 121.075 121.300 -0.738 0.000 2.123 439 W HA 0.067 4.728 4.660 0.002 0.000 0.351 439 W C 1.478 177.870 176.519 -0.212 0.000 1.292 439 W CA 0.091 57.181 57.345 -0.425 0.000 1.263 439 W CB 0.350 29.657 29.460 -0.256 0.000 1.165 439 W HN 0.820 nan 8.180 nan 0.000 0.590 440 A N 1.279 124.212 122.820 0.189 0.000 1.972 440 A HA -0.256 4.065 4.320 0.002 0.000 0.219 440 A C 1.651 179.267 177.584 0.054 0.000 1.169 440 A CA 1.932 54.019 52.037 0.083 0.000 0.635 440 A CB -0.853 18.200 19.000 0.088 0.000 0.810 440 A HN 0.731 nan 8.150 nan 0.000 0.446 441 D N -1.613 118.834 120.400 0.078 0.000 2.371 441 D HA 0.210 4.851 4.640 0.002 0.000 0.234 441 D C 1.190 177.487 176.300 -0.005 0.000 1.049 441 D CA 1.133 55.154 54.000 0.034 0.000 0.907 441 D CB -0.715 40.102 40.800 0.029 0.000 0.891 441 D HN 0.808 nan 8.370 nan 0.000 0.531 442 G N -0.538 108.246 108.800 -0.025 0.000 2.241 442 G HA2 -0.263 3.698 3.960 0.002 0.000 0.244 442 G HA3 -0.263 3.698 3.960 0.002 0.000 0.244 442 G C 0.182 174.969 174.900 -0.187 0.000 0.998 442 G CA 0.108 45.136 45.100 -0.120 0.000 0.621 442 G HN 0.573 nan 8.290 nan 0.000 0.519 443 H N 1.957 120.953 119.070 -0.124 0.000 2.610 443 H HA 0.319 4.876 4.556 0.002 0.000 0.336 443 H C -2.134 173.206 175.328 0.021 0.000 1.087 443 H CA -1.008 54.976 56.048 -0.108 0.000 1.405 443 H CB 1.202 30.726 29.762 -0.396 0.000 1.460 443 H HN 0.172 nan 8.280 nan 0.000 0.538 444 P HA -0.032 nan 4.420 nan 0.000 0.269 444 P C -0.518 176.870 177.300 0.148 0.000 1.215 444 P CA 0.129 63.264 63.100 0.058 0.000 0.780 444 P CB 0.287 32.062 31.700 0.126 0.000 0.898 445 Y N 0.286 120.623 120.300 0.061 0.000 2.544 445 Y HA 0.310 4.861 4.550 0.001 0.000 0.330 445 Y C 1.129 177.184 175.900 0.259 0.000 1.136 445 Y CA -0.186 57.983 58.100 0.116 0.000 1.417 445 Y CB -0.059 38.321 38.460 -0.132 0.000 1.229 445 Y HN 0.285 nan 8.280 nan 0.000 0.532 446 A N 4.406 127.462 122.820 0.394 0.000 2.292 446 A HA 0.522 4.843 4.320 0.002 0.000 0.319 446 A C -0.587 177.055 177.584 0.096 0.000 1.206 446 A CA -0.728 51.399 52.037 0.150 0.000 0.835 446 A CB 1.048 19.900 19.000 -0.247 0.000 1.164 446 A HN 0.791 nan 8.150 nan 0.000 0.505 447 Q N 0.969 120.815 119.800 0.077 0.000 2.345 447 Q HA 0.450 4.791 4.340 0.002 0.000 0.268 447 Q C -0.698 175.328 176.000 0.043 0.000 1.054 447 Q CA -0.595 55.114 55.803 -0.156 0.000 0.835 447 Q CB 1.230 29.776 28.738 -0.319 0.000 1.339 447 Q HN 0.932 nan 8.270 nan 0.000 0.447 448 H N 1.952 120.896 119.070 -0.209 0.000 3.480 448 H HA 0.153 4.710 4.556 0.002 0.000 0.257 448 H C -0.700 174.632 175.328 0.005 0.000 1.196 448 H CA -0.150 55.922 56.048 0.040 0.000 1.100 448 H CB 0.508 30.365 29.762 0.159 0.000 1.683 448 H HN 0.833 nan 8.280 nan 0.000 0.702 449 H N 1.499 120.625 119.070 0.093 0.000 2.998 449 H HA 0.030 4.587 4.556 0.001 0.000 0.353 449 H C -0.062 175.293 175.328 0.044 0.000 1.099 449 H CA 0.711 56.800 56.048 0.068 0.000 1.393 449 H CB 0.666 30.456 29.762 0.048 0.000 1.343 449 H HN 0.041 nan 8.280 nan 0.000 0.609 450 K N 2.172 122.705 120.400 0.221 0.000 2.624 450 K HA 0.308 4.629 4.320 0.002 0.000 0.200 450 K C -1.560 175.221 176.600 0.302 0.000 1.036 450 K CA -0.360 56.050 56.287 0.206 0.000 1.029 450 K CB 0.931 33.553 32.500 0.204 0.000 1.317 450 K HN 0.234 nan 8.250 nan 0.000 0.555 451 L N 1.427 122.792 121.223 0.237 0.000 2.385 451 L HA 0.679 5.020 4.340 0.002 0.000 0.273 451 L C -1.469 175.503 176.870 0.169 0.000 0.990 451 L CA -0.859 54.111 54.840 0.217 0.000 0.821 451 L CB 2.027 44.144 42.059 0.097 0.000 1.279 451 L HN 0.220 nan 8.230 nan 0.000 0.412 452 V N 3.476 123.516 119.914 0.211 0.000 2.623 452 V HA 0.703 4.824 4.120 0.002 0.000 0.304 452 V C -0.564 175.622 176.094 0.153 0.000 1.054 452 V CA -0.453 61.920 62.300 0.123 0.000 0.882 452 V CB 1.773 33.636 31.823 0.068 0.000 1.002 452 V HN 0.833 nan 8.190 nan 0.000 0.424 453 S N 3.325 119.076 115.700 0.085 0.000 2.526 453 S HA 0.886 5.357 4.470 0.002 0.000 0.293 453 S C -0.914 173.672 174.600 -0.023 0.000 1.092 453 S CA -0.472 57.782 58.200 0.089 0.000 0.980 453 S CB 1.794 65.030 63.200 0.059 0.000 1.048 453 S HN 1.300 nan 8.310 nan 0.000 0.483 454 V N 1.196 121.054 119.914 -0.094 0.000 2.656 454 V HA 0.682 4.803 4.120 0.002 0.000 0.307 454 V C -0.530 175.344 176.094 -0.367 0.000 1.051 454 V CA -0.663 61.504 62.300 -0.222 0.000 0.893 454 V CB 1.470 33.218 31.823 -0.126 0.000 0.999 454 V HN 0.862 nan 8.190 nan 0.000 0.426 455 D N 1.800 121.803 120.400 -0.661 0.000 3.059 455 D HA -0.196 4.445 4.640 0.002 0.000 0.220 455 D C 0.801 176.970 176.300 -0.218 0.000 1.169 455 D CA 1.451 55.136 54.000 -0.524 0.000 0.902 455 D CB -1.617 39.093 40.800 -0.150 0.000 1.116 455 D HN 1.304 nan 8.370 nan 0.000 0.417 456 S N -1.836 113.779 115.700 -0.142 0.000 3.559 456 S HA -0.265 4.206 4.470 0.002 0.000 0.369 456 S C 1.104 175.715 174.600 0.019 0.000 0.987 456 S CA 1.316 59.547 58.200 0.053 0.000 1.187 456 S CB -1.013 62.283 63.200 0.161 0.000 0.914 456 S HN 0.679 nan 8.310 nan 0.000 0.480 457 S N -1.302 114.368 115.700 -0.049 0.000 3.552 457 S HA 0.310 4.782 4.470 0.002 0.000 0.251 457 S C 0.145 174.682 174.600 -0.105 0.000 1.119 457 S CA 0.764 58.905 58.200 -0.099 0.000 0.830 457 S CB 1.005 64.052 63.200 -0.256 0.000 0.946 457 S HN 0.438 nan 8.310 nan 0.000 0.470 458 T N 2.804 117.230 114.554 -0.213 0.000 2.921 458 T HA 0.685 5.036 4.350 0.002 0.000 0.297 458 T C -1.463 173.223 174.700 -0.023 0.000 1.013 458 T CA -0.446 61.517 62.100 -0.229 0.000 0.990 458 T CB 1.258 69.891 68.868 -0.392 0.000 1.023 458 T HN 0.440 nan 8.240 nan 0.000 0.447 459 F N 0.607 120.520 119.950 -0.061 0.000 2.601 459 F HA 0.746 5.274 4.527 0.001 0.000 0.309 459 F C -1.467 174.373 175.800 0.067 0.000 1.089 459 F CA -1.741 56.265 58.000 0.009 0.000 0.940 459 F CB 1.180 40.200 39.000 0.033 0.000 1.273 459 F HN 0.549 nan 8.300 nan 0.000 0.450 460 Y N 3.820 124.219 120.300 0.164 0.000 2.328 460 Y HA 0.772 5.324 4.550 0.003 0.000 0.337 460 Y C -1.196 174.825 175.900 0.201 0.000 1.008 460 Y CA -1.038 57.120 58.100 0.097 0.000 1.129 460 Y CB 1.052 39.519 38.460 0.012 0.000 1.185 460 Y HN 0.666 nan 8.280 nan 0.000 0.476 461 I N 6.394 126.744 120.570 -0.368 0.000 2.466 461 I HA 0.717 4.888 4.170 0.002 0.000 0.289 461 I C 0.083 175.783 176.117 -0.695 0.000 1.026 461 I CA -0.476 60.672 61.300 -0.253 0.000 1.078 461 I CB 1.861 39.931 38.000 0.117 0.000 1.249 461 I HN 0.846 nan 8.210 nan 0.000 0.429 462 G N 2.535 111.069 108.800 -0.442 0.000 2.435 462 G HA2 0.223 4.184 3.960 0.002 0.000 0.296 462 G HA3 0.223 4.184 3.960 0.002 0.000 0.296 462 G C -0.086 174.839 174.900 0.042 0.000 1.240 462 G CA 0.267 45.182 45.100 -0.307 0.000 0.872 462 G HN 0.501 nan 8.290 nan 0.000 0.480 463 S N -1.252 114.507 115.700 0.098 0.000 2.524 463 S HA 0.241 4.712 4.470 0.002 0.000 0.215 463 S C 0.743 175.468 174.600 0.207 0.000 0.986 463 S CA 0.453 58.710 58.200 0.094 0.000 0.911 463 S CB 0.260 63.450 63.200 -0.016 0.000 0.805 463 S HN 0.442 nan 8.310 nan 0.000 0.501 464 K N 4.085 124.612 120.400 0.213 0.000 2.292 464 K HA 0.253 4.574 4.320 0.002 0.000 0.290 464 K C -0.510 176.050 176.600 -0.066 0.000 1.083 464 K CA -0.310 56.008 56.287 0.053 0.000 0.918 464 K CB -0.332 32.139 32.500 -0.048 0.000 1.089 464 K HN 0.231 nan 8.250 nan 0.000 0.473 465 N N 4.354 122.936 118.700 -0.196 0.000 2.482 465 N HA 0.018 4.759 4.740 0.002 0.000 0.260 465 N C 0.724 176.035 175.510 -0.332 0.000 1.236 465 N CA -0.021 52.810 53.050 -0.364 0.000 0.938 465 N CB 0.752 38.656 38.487 -0.971 0.000 1.128 465 N HN 0.523 nan 8.380 nan 0.000 0.448 466 L N 0.875 121.979 121.223 -0.199 0.000 2.418 466 L HA -0.023 4.318 4.340 0.002 0.000 0.218 466 L C 0.491 177.351 176.870 -0.016 0.000 1.125 466 L CA 0.225 55.003 54.840 -0.105 0.000 0.835 466 L CB -0.345 41.686 42.059 -0.047 0.000 0.953 466 L HN 0.573 nan 8.230 nan 0.000 0.454 467 Y N -0.683 119.620 120.300 0.004 0.000 2.397 467 Y HA 0.397 4.949 4.550 0.003 0.000 0.335 467 Y C -2.381 173.490 175.900 -0.047 0.000 1.213 467 Y CA -4.208 53.897 58.100 0.008 0.000 1.391 467 Y CB -1.138 37.318 38.460 -0.007 0.000 1.293 467 Y HN -0.173 nan 8.280 nan 0.000 0.557 468 P HA 0.074 nan 4.420 nan 0.000 0.260 468 P C -1.015 176.160 177.300 -0.209 0.000 1.172 468 P CA 0.733 63.809 63.100 -0.040 0.000 0.760 468 P CB 0.483 32.144 31.700 -0.066 0.000 0.773 469 S N 1.896 117.404 115.700 -0.321 0.000 2.560 469 S HA 0.403 4.875 4.470 0.002 0.000 0.283 469 S C -1.346 173.195 174.600 -0.098 0.000 1.141 469 S CA -0.839 57.127 58.200 -0.390 0.000 0.902 469 S CB 0.710 63.695 63.200 -0.359 0.000 1.104 469 S HN 0.294 nan 8.310 nan 0.000 0.454 470 W N 2.997 124.236 121.300 -0.101 0.000 2.159 470 W HA 0.482 5.142 4.660 0.000 0.000 0.375 470 W C -0.577 175.903 176.519 -0.064 0.000 0.794 470 W CA -1.126 56.221 57.345 0.003 0.000 2.716 470 W CB -0.697 28.739 29.460 -0.040 0.000 1.583 470 W HN 0.492 nan 8.180 nan 0.000 0.702 471 L N 0.573 121.829 121.223 0.055 0.000 2.365 471 L HA 0.483 4.824 4.340 0.002 0.000 0.267 471 L C 0.319 177.221 176.870 0.053 0.000 1.033 471 L CA -1.340 53.470 54.840 -0.050 0.000 0.802 471 L CB 0.643 42.625 42.059 -0.128 0.000 1.267 471 L HN -0.306 nan 8.230 nan 0.000 0.457 472 Q N 1.165 121.012 119.800 0.077 0.000 2.307 472 Q HA 0.304 4.646 4.340 0.002 0.000 0.259 472 Q C -1.198 174.947 176.000 0.243 0.000 0.998 472 Q CA 0.251 56.151 55.803 0.161 0.000 0.923 472 Q CB 0.785 29.605 28.738 0.137 0.000 1.196 472 Q HN 0.293 nan 8.270 nan 0.000 0.416 473 D N 0.906 121.440 120.400 0.225 0.000 2.566 473 D HA 0.613 5.254 4.640 0.002 0.000 0.254 473 D C -1.312 175.031 176.300 0.072 0.000 1.090 473 D CA -0.408 53.704 54.000 0.187 0.000 1.034 473 D CB 1.874 42.776 40.800 0.169 0.000 1.434 473 D HN 0.306 nan 8.370 nan 0.000 0.509 474 F N -0.592 119.253 119.950 -0.175 0.000 2.688 474 F HA 0.539 5.067 4.527 0.002 0.000 0.308 474 F C -0.795 174.861 175.800 -0.239 0.000 1.117 474 F CA -0.089 57.679 58.000 -0.388 0.000 0.976 474 F CB 1.811 40.424 39.000 -0.645 0.000 1.291 474 F HN 0.425 nan 8.300 nan 0.000 0.439 475 G N 1.926 110.028 108.800 -1.164 0.000 2.548 475 G HA2 0.485 4.446 3.960 0.002 0.000 0.301 475 G HA3 0.485 4.446 3.960 0.002 0.000 0.301 475 G C -2.580 171.568 174.900 -1.253 0.000 1.349 475 G CA -0.702 43.773 45.100 -1.042 0.000 0.792 475 G HN 0.620 nan 8.290 nan 0.000 0.481 476 Y N -0.625 119.267 120.300 -0.681 0.000 2.425 476 Y HA 0.617 5.168 4.550 0.002 0.000 0.344 476 Y C 0.253 175.941 175.900 -0.353 0.000 0.969 476 Y CA -0.833 57.009 58.100 -0.430 0.000 1.052 476 Y CB 2.560 40.845 38.460 -0.291 0.000 1.215 476 Y HN 0.270 nan 8.280 nan 0.000 0.451 477 I N 4.302 124.850 120.570 -0.037 0.000 2.330 477 I HA 0.357 4.528 4.170 0.002 0.000 0.289 477 I C -0.979 174.995 176.117 -0.237 0.000 1.001 477 I CA -0.805 60.440 61.300 -0.092 0.000 1.193 477 I CB 1.032 39.032 38.000 0.000 0.000 1.345 477 I HN 0.237 nan 8.210 nan 0.000 0.461 478 V N 5.875 125.469 119.914 -0.532 0.000 2.417 478 V HA 0.271 4.392 4.120 0.002 0.000 0.291 478 V C -0.076 175.652 176.094 -0.611 0.000 1.024 478 V CA -0.612 61.292 62.300 -0.660 0.000 0.861 478 V CB 1.793 32.995 31.823 -1.035 0.000 0.985 478 V HN 0.717 nan 8.190 nan 0.000 0.436 479 E N 3.323 123.323 120.200 -0.334 0.000 2.063 479 E HA 0.553 4.904 4.350 0.002 0.000 0.265 479 E C -0.632 175.876 176.600 -0.152 0.000 0.919 479 E CA -0.111 56.162 56.400 -0.212 0.000 0.756 479 E CB 1.015 30.655 29.700 -0.099 0.000 1.120 479 E HN 0.642 nan 8.360 nan 0.000 0.414 480 S N 5.154 120.790 115.700 -0.106 0.000 2.382 480 S HA 0.277 4.748 4.470 0.002 0.000 0.228 480 S C -2.346 172.285 174.600 0.052 0.000 0.996 480 S CA -1.102 57.075 58.200 -0.039 0.000 1.094 480 S CB 0.892 64.043 63.200 -0.082 0.000 1.209 480 S HN 0.366 nan 8.310 nan 0.000 0.420 481 P HA -0.178 nan 4.420 nan 0.000 0.217 481 P C 1.394 178.741 177.300 0.079 0.000 1.151 481 P CA 1.111 64.247 63.100 0.059 0.000 0.849 481 P CB 0.208 31.931 31.700 0.040 0.000 0.787 482 E N -0.301 119.939 120.200 0.067 0.000 2.038 482 E HA -0.233 4.118 4.350 0.002 0.000 0.195 482 E C 1.945 178.626 176.600 0.135 0.000 1.000 482 E CA 1.473 57.922 56.400 0.080 0.000 0.803 482 E CB -0.577 29.156 29.700 0.055 0.000 0.750 482 E HN 0.083 nan 8.360 nan 0.000 0.448 483 A N 1.112 124.021 122.820 0.148 0.000 1.933 483 A HA -0.105 4.216 4.320 0.002 0.000 0.218 483 A C 2.362 180.126 177.584 0.301 0.000 1.175 483 A CA 1.926 54.119 52.037 0.260 0.000 0.628 483 A CB -0.689 18.346 19.000 0.059 0.000 0.814 483 A HN 0.433 nan 8.150 nan 0.000 0.444 484 A N -0.669 122.301 122.820 0.250 0.000 1.968 484 A HA -0.060 4.261 4.320 0.002 0.000 0.217 484 A C 2.002 179.615 177.584 0.049 0.000 1.169 484 A CA 1.635 53.741 52.037 0.114 0.000 0.638 484 A CB -0.242 18.882 19.000 0.207 0.000 0.812 484 A HN 0.305 nan 8.150 nan 0.000 0.446 485 K N 0.173 120.622 120.400 0.082 0.000 2.148 485 K HA -0.088 4.234 4.320 0.002 0.000 0.204 485 K C 2.005 178.627 176.600 0.037 0.000 1.050 485 K CA 1.436 57.753 56.287 0.051 0.000 0.942 485 K CB -0.521 32.011 32.500 0.054 0.000 0.724 485 K HN 0.699 nan 8.250 nan 0.000 0.446 486 Q N 0.266 120.119 119.800 0.088 0.000 2.119 486 Q HA -0.092 4.249 4.340 0.002 0.000 0.201 486 Q C 1.998 177.971 176.000 -0.046 0.000 0.972 486 Q CA 0.877 56.718 55.803 0.063 0.000 0.847 486 Q CB -0.178 28.681 28.738 0.202 0.000 0.903 486 Q HN 0.099 nan 8.270 nan 0.000 0.433 487 L N 1.135 122.325 121.223 -0.055 0.000 2.083 487 L HA -0.191 4.150 4.340 0.002 0.000 0.209 487 L C 1.365 178.149 176.870 -0.144 0.000 1.083 487 L CA 1.860 56.589 54.840 -0.185 0.000 0.752 487 L CB -0.398 41.470 42.059 -0.318 0.000 0.899 487 L HN 0.100 nan 8.230 nan 0.000 0.433 488 D N 0.065 120.409 120.400 -0.093 0.000 2.078 488 D HA -0.156 4.485 4.640 0.002 0.000 0.193 488 D C 2.189 178.425 176.300 -0.107 0.000 0.990 488 D CA 1.745 55.697 54.000 -0.080 0.000 0.827 488 D CB -0.314 40.463 40.800 -0.039 0.000 0.975 488 D HN 0.479 nan 8.370 nan 0.000 0.451 489 A N 0.787 123.553 122.820 -0.090 0.000 1.933 489 A HA -0.150 4.171 4.320 0.002 0.000 0.218 489 A C 1.967 179.465 177.584 -0.143 0.000 1.175 489 A CA 1.414 53.391 52.037 -0.101 0.000 0.628 489 A CB -0.100 18.864 19.000 -0.061 0.000 0.814 489 A HN 0.021 nan 8.150 nan 0.000 0.444 490 K N -1.618 118.696 120.400 -0.143 0.000 2.334 490 K HA 0.356 4.677 4.320 0.002 0.000 0.195 490 K C 1.458 177.967 176.600 -0.152 0.000 1.045 490 K CA 0.463 56.670 56.287 -0.133 0.000 1.004 490 K CB 0.218 32.646 32.500 -0.119 0.000 0.837 490 K HN 0.533 nan 8.250 nan 0.000 0.510 491 L N -0.914 120.203 121.223 -0.176 0.000 2.678 491 L HA 0.201 4.542 4.340 0.002 0.000 0.187 491 L C 1.687 178.435 176.870 -0.204 0.000 1.073 491 L CA 0.220 54.986 54.840 -0.123 0.000 0.883 491 L CB 0.048 42.090 42.059 -0.029 0.000 1.501 491 L HN -0.109 nan 8.230 nan 0.000 0.488 492 L N 0.418 121.551 121.223 -0.149 0.000 2.072 492 L HA -0.147 4.194 4.340 0.002 0.000 0.205 492 L C 1.949 178.763 176.870 -0.093 0.000 1.079 492 L CA 1.131 55.915 54.840 -0.094 0.000 0.752 492 L CB -0.548 41.468 42.059 -0.071 0.000 0.906 492 L HN 0.323 nan 8.230 nan 0.000 0.436 493 D N -0.142 120.169 120.400 -0.148 0.000 2.084 493 D HA -0.116 4.525 4.640 0.002 0.000 0.194 493 D C -0.392 175.758 176.300 -0.251 0.000 0.990 493 D CA 1.286 55.202 54.000 -0.141 0.000 0.826 493 D CB -1.586 39.129 40.800 -0.142 0.000 0.971 493 D HN 0.208 nan 8.370 nan 0.000 0.453 494 P HA -0.158 nan 4.420 nan 0.000 0.215 494 P C 1.509 178.465 177.300 -0.573 0.000 1.153 494 P CA 1.434 64.110 63.100 -0.706 0.000 0.853 494 P CB -0.081 30.747 31.700 -1.453 0.000 0.788 495 Q N -1.375 118.125 119.800 -0.500 0.000 2.061 495 Q HA -0.209 4.132 4.340 0.002 0.000 0.204 495 Q C 2.058 178.142 176.000 0.140 0.000 0.984 495 Q CA 1.611 57.454 55.803 0.067 0.000 0.846 495 Q CB -0.735 28.181 28.738 0.296 0.000 0.902 495 Q HN 0.336 nan 8.270 nan 0.000 0.421 496 W N 1.579 122.811 121.300 -0.113 0.000 2.467 496 W HA -0.118 4.542 4.660 0.000 0.000 0.275 496 W C 1.912 178.328 176.519 -0.171 0.000 1.239 496 W CA 1.222 58.506 57.345 -0.101 0.000 1.266 496 W CB 0.074 29.471 29.460 -0.105 0.000 1.112 496 W HN 0.214 nan 8.180 nan 0.000 0.576 497 K N 0.120 120.343 120.400 -0.295 0.000 2.032 497 K HA -0.269 4.052 4.320 0.002 0.000 0.209 497 K C 1.725 177.949 176.600 -0.627 0.000 1.048 497 K CA 2.183 58.147 56.287 -0.537 0.000 0.927 497 K CB -0.860 31.206 32.500 -0.723 0.000 0.712 497 K HN 0.190 nan 8.250 nan 0.000 0.441 498 Y N -0.163 119.987 120.300 -0.250 0.000 2.397 498 Y HA 0.057 4.608 4.550 0.001 0.000 0.292 498 Y C 2.467 178.158 175.900 -0.348 0.000 1.115 498 Y CA 0.522 58.461 58.100 -0.267 0.000 1.208 498 Y CB 0.342 38.665 38.460 -0.228 0.000 1.046 498 Y HN 0.052 nan 8.280 nan 0.000 0.552 499 S N 0.190 115.744 115.700 -0.243 0.000 2.461 499 S HA -0.171 4.300 4.470 0.002 0.000 0.228 499 S C 1.906 176.204 174.600 -0.504 0.000 1.005 499 S CA 0.954 58.997 58.200 -0.261 0.000 0.942 499 S CB -0.303 62.889 63.200 -0.012 0.000 0.776 499 S HN 0.594 nan 8.310 nan 0.000 0.514 500 Q N 1.172 120.401 119.800 -0.951 0.000 2.291 500 Q HA -0.062 4.279 4.340 0.002 0.000 0.206 500 Q C 1.143 176.808 176.000 -0.558 0.000 0.976 500 Q CA 0.993 56.022 55.803 -1.290 0.000 0.875 500 Q CB -0.288 27.475 28.738 -1.624 0.000 0.927 500 Q HN 0.229 nan 8.270 nan 0.000 0.450 501 E N 1.290 121.263 120.200 -0.379 0.000 2.265 501 E HA -0.109 4.242 4.350 0.002 0.000 0.196 501 E C 1.831 178.347 176.600 -0.139 0.000 0.996 501 E CA 1.690 57.965 56.400 -0.209 0.000 0.832 501 E CB -0.086 29.523 29.700 -0.152 0.000 0.756 501 E HN 0.685 nan 8.360 nan 0.000 0.491 502 T N -2.206 112.267 114.554 -0.136 0.000 3.107 502 T HA 0.377 4.728 4.350 0.002 0.000 0.249 502 T C 0.833 175.519 174.700 -0.023 0.000 1.096 502 T CA 0.196 62.261 62.100 -0.058 0.000 1.012 502 T CB 0.069 68.923 68.868 -0.024 0.000 0.977 502 T HN 0.058 nan 8.240 nan 0.000 0.527 503 A N 2.005 124.799 122.820 -0.044 0.000 2.520 503 A HA 0.452 4.773 4.320 0.002 0.000 0.245 503 A C 1.648 179.263 177.584 0.050 0.000 1.072 503 A CA 0.175 52.240 52.037 0.047 0.000 0.761 503 A CB 0.160 19.220 19.000 0.100 0.000 1.004 503 A HN 0.550 nan 8.150 nan 0.000 0.499 504 T N -0.366 114.232 114.554 0.074 0.000 3.051 504 T HA 0.254 4.605 4.350 0.002 0.000 0.255 504 T C 0.340 175.082 174.700 0.070 0.000 1.085 504 T CA 0.782 62.919 62.100 0.061 0.000 1.109 504 T CB -0.194 68.709 68.868 0.059 0.000 0.921 504 T HN 0.437 nan 8.240 nan 0.000 0.488 505 V N 1.787 121.760 119.914 0.099 0.000 2.638 505 V HA 0.661 4.782 4.120 0.002 0.000 0.306 505 V C -1.571 174.604 176.094 0.135 0.000 1.052 505 V CA -0.941 61.421 62.300 0.103 0.000 0.885 505 V CB 1.865 33.748 31.823 0.100 0.000 0.999 505 V HN 0.335 nan 8.190 nan 0.000 0.424 506 D N 2.354 122.819 120.400 0.109 0.000 2.337 506 D HA 0.190 4.831 4.640 0.002 0.000 0.238 506 D C 0.471 176.767 176.300 -0.007 0.000 1.331 506 D CA -0.535 53.510 54.000 0.076 0.000 0.967 506 D CB 0.942 41.820 40.800 0.130 0.000 1.382 506 D HN 0.525 nan 8.370 nan 0.000 0.549 507 Y N 2.539 122.868 120.300 0.048 0.000 2.241 507 Y HA -0.097 4.454 4.550 0.001 0.000 0.286 507 Y C 1.773 177.689 175.900 0.026 0.000 1.166 507 Y CA 1.640 59.754 58.100 0.023 0.000 1.203 507 Y CB -0.722 37.736 38.460 -0.002 0.000 0.977 507 Y HN 0.259 nan 8.280 nan 0.000 0.529 508 A N 0.920 123.336 122.820 -0.672 0.000 2.121 508 A HA 0.018 4.339 4.320 0.002 0.000 0.218 508 A C 1.947 179.463 177.584 -0.113 0.000 1.154 508 A CA 1.099 52.915 52.037 -0.367 0.000 0.679 508 A CB -0.397 18.332 19.000 -0.451 0.000 0.795 508 A HN 0.595 nan 8.150 nan 0.000 0.458 509 R N -1.937 118.517 120.500 -0.076 0.000 2.600 509 R HA 0.283 4.624 4.340 0.002 0.000 0.392 509 R C 0.947 177.247 176.300 -0.001 0.000 1.032 509 R CA 0.343 56.428 56.100 -0.026 0.000 1.139 509 R CB 0.310 30.596 30.300 -0.024 0.000 1.400 509 R HN 0.506 nan 8.270 nan 0.000 0.566 510 G N 1.975 110.786 108.800 0.019 0.000 2.233 510 G HA2 -0.297 3.664 3.960 0.002 0.000 0.270 510 G HA3 -0.297 3.664 3.960 0.002 0.000 0.270 510 G C 0.239 175.159 174.900 0.034 0.000 1.011 510 G CA 0.230 45.351 45.100 0.036 0.000 0.762 510 G HN 0.306 nan 8.290 nan 0.000 0.511 511 I N -0.377 120.212 120.570 0.032 0.000 2.441 511 I HA 0.395 4.566 4.170 0.002 0.000 0.287 511 I C 0.773 176.919 176.117 0.049 0.000 1.049 511 I CA -0.220 61.100 61.300 0.034 0.000 1.381 511 I CB 1.380 39.398 38.000 0.029 0.000 1.409 511 I HN 0.191 nan 8.210 nan 0.000 0.523 512 c N 7.290 125.915 118.600 0.041 0.000 3.430 512 c HA 0.336 4.907 4.570 0.002 0.000 0.268 512 c C -0.171 173.940 174.090 0.035 0.000 1.101 512 c CA -0.723 55.632 56.329 0.044 0.000 1.286 512 c CB -1.103 41.432 42.510 0.042 0.000 1.795 512 c HN 0.768 nan 8.230 nan 0.000 0.569 513 N N 0.000 118.721 118.700 0.035 0.000 1.763 513 N HA 0.000 4.741 4.740 0.002 0.000 0.220 513 N CA 0.000 53.067 53.050 0.028 0.000 0.885 513 N CB 0.000 38.503 38.487 0.027 0.000 1.341 513 N HN 0.000 nan 8.380 nan 0.000 0.667