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 3ex8_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEEYYMKLAL DLAKQGEGQT ESNPLVGAVV VKDGQIVGMG AHLKYGEAHA DATA SEQUENCE EVHAIHMAGA HAEGADIYVT LEPCSHYGKT PPCAELIINS GIKRVFVAMR DATA SEQUENCE DPNPLVAGRG ISMMKEAGIE VREGILADQA ERLNEKFLHF MRTGLPYVTL DATA SEQUENCE KAAASLDGKI ATSTGDSKWI TSEAARQDAQ QYRKTHQSIL VGVGTVKADN DATA SEQUENCE PSLTCRLPNV TKQPVRVILD TVLSIPEDAK VICDQIAPTW IFTTARADEE DATA SEQUENCE KKKRLSAFGV NIFTLETERI QIPDVLKILA EEGIMSVYVE GGSAVHGSFV DATA SEQUENCE KEGCFQEIIF YFAPKLIGGT HAPSLISGEG FQSMKDVPLL QFTDITQIGR DATA SEQUENCE DIKLTAKPT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.076 176.300 -0.373 0.000 1.140 1 M CA 0.000 55.118 55.300 -0.303 0.000 0.988 1 M CB 0.000 32.438 32.600 -0.271 0.000 1.302 2 E N 0.824 120.918 120.200 -0.177 0.000 2.268 2 E HA -0.162 4.188 4.350 0.000 0.000 0.195 2 E C 1.483 177.952 176.600 -0.218 0.000 0.995 2 E CA 1.323 57.627 56.400 -0.161 0.000 0.836 2 E CB 0.209 29.881 29.700 -0.046 0.000 0.763 2 E HN 0.417 nan 8.360 nan 0.000 0.491 3 E N -0.051 120.061 120.200 -0.147 0.000 2.046 3 E HA -0.183 4.167 4.350 0.000 0.000 0.190 3 E C 1.644 178.156 176.600 -0.147 0.000 0.982 3 E CA 0.736 57.073 56.400 -0.105 0.000 0.800 3 E CB -0.145 29.518 29.700 -0.062 0.000 0.756 3 E HN 0.286 nan 8.360 nan 0.000 0.449 4 Y N 0.019 120.125 120.300 -0.323 0.000 2.097 4 Y HA -0.324 4.226 4.550 0.000 0.000 0.282 4 Y C 1.794 177.508 175.900 -0.310 0.000 1.152 4 Y CA 2.141 60.043 58.100 -0.331 0.000 1.136 4 Y CB -0.593 37.592 38.460 -0.458 0.000 0.975 4 Y HN 0.198 nan 8.280 nan 0.000 0.498 5 Y N -1.683 118.519 120.300 -0.163 0.000 2.165 5 Y HA -0.348 4.202 4.550 0.000 0.000 0.286 5 Y C 2.614 178.228 175.900 -0.477 0.000 1.155 5 Y CA 0.806 58.622 58.100 -0.473 0.000 1.164 5 Y CB -0.256 37.444 38.460 -1.267 0.000 0.978 5 Y HN 0.202 nan 8.280 nan 0.000 0.513 6 M N 0.101 119.531 119.600 -0.283 0.000 2.156 6 M HA -0.155 4.325 4.480 0.000 0.000 0.264 6 M C 2.123 178.374 176.300 -0.083 0.000 1.067 6 M CA 1.479 56.729 55.300 -0.082 0.000 1.131 6 M CB -0.671 31.932 32.600 0.005 0.000 1.368 6 M HN 0.056 nan 8.290 nan 0.000 0.416 7 K N 0.818 121.128 120.400 -0.151 0.000 1.991 7 K HA -0.121 4.199 4.320 0.000 0.000 0.212 7 K C 1.972 178.460 176.600 -0.186 0.000 1.049 7 K CA 1.438 57.618 56.287 -0.178 0.000 0.932 7 K CB -1.084 31.256 32.500 -0.267 0.000 0.717 7 K HN 0.311 nan 8.250 nan 0.000 0.441 8 L N -0.009 121.061 121.223 -0.255 0.000 2.034 8 L HA -0.296 4.044 4.340 0.000 0.000 0.217 8 L C 2.139 178.970 176.870 -0.065 0.000 1.077 8 L CA 2.090 56.827 54.840 -0.172 0.000 0.769 8 L CB -0.640 41.386 42.059 -0.055 0.000 0.890 8 L HN 0.379 nan 8.230 nan 0.000 0.435 9 A N -0.594 122.210 122.820 -0.027 0.000 2.019 9 A HA -0.159 4.161 4.320 0.000 0.000 0.219 9 A C 2.109 179.692 177.584 -0.000 0.000 1.164 9 A CA 1.463 53.510 52.037 0.016 0.000 0.644 9 A CB -0.559 18.479 19.000 0.064 0.000 0.805 9 A HN 0.542 nan 8.150 nan 0.000 0.449 10 L N -0.880 120.328 121.223 -0.025 0.000 2.109 10 L HA -0.116 4.224 4.340 0.000 0.000 0.207 10 L C 1.900 178.749 176.870 -0.036 0.000 1.086 10 L CA 1.165 55.989 54.840 -0.026 0.000 0.760 10 L CB -0.498 41.540 42.059 -0.036 0.000 0.910 10 L HN 0.230 nan 8.230 nan 0.000 0.437 11 D N -0.113 120.254 120.400 -0.055 0.000 2.149 11 D HA -0.119 4.521 4.640 0.000 0.000 0.201 11 D C 2.153 178.432 176.300 -0.035 0.000 0.972 11 D CA 0.895 54.862 54.000 -0.054 0.000 0.835 11 D CB -0.012 40.741 40.800 -0.078 0.000 0.966 11 D HN 0.047 nan 8.370 nan 0.000 0.476 12 L N 0.742 121.950 121.223 -0.025 0.000 2.093 12 L HA -0.023 4.317 4.340 0.000 0.000 0.208 12 L C 2.244 179.113 176.870 -0.002 0.000 1.085 12 L CA 1.082 55.917 54.840 -0.008 0.000 0.755 12 L CB -0.891 41.174 42.059 0.010 0.000 0.904 12 L HN -0.047 nan 8.230 nan 0.000 0.435 13 A N -1.404 121.415 122.820 -0.002 0.000 1.930 13 A HA -0.145 4.175 4.320 0.000 0.000 0.217 13 A C 2.242 179.817 177.584 -0.015 0.000 1.175 13 A CA 1.102 53.139 52.037 0.000 0.000 0.627 13 A CB -0.313 18.685 19.000 -0.003 0.000 0.815 13 A HN 0.183 nan 8.150 nan 0.000 0.443 14 K N -0.413 119.973 120.400 -0.023 0.000 2.280 14 K HA -0.115 4.205 4.320 0.000 0.000 0.202 14 K C 1.779 178.360 176.600 -0.032 0.000 1.047 14 K CA 1.141 57.409 56.287 -0.031 0.000 0.942 14 K CB -0.203 32.278 32.500 -0.033 0.000 0.739 14 K HN 0.446 nan 8.250 nan 0.000 0.457 15 Q N -0.530 119.253 119.800 -0.028 0.000 2.500 15 Q HA -0.014 4.326 4.340 0.000 0.000 0.213 15 Q C 1.640 177.619 176.000 -0.035 0.000 0.974 15 Q CA 0.913 56.697 55.803 -0.031 0.000 0.918 15 Q CB -0.212 28.509 28.738 -0.028 0.000 0.980 15 Q HN 0.410 nan 8.270 nan 0.000 0.505 16 G N -0.516 108.264 108.800 -0.033 0.000 2.662 16 G HA2 -0.114 3.846 3.960 0.000 0.000 0.212 16 G HA3 -0.114 3.846 3.960 0.000 0.000 0.212 16 G C 0.072 174.937 174.900 -0.059 0.000 1.141 16 G CA -0.056 45.016 45.100 -0.047 0.000 0.797 16 G HN 0.385 nan 8.290 nan 0.000 0.531 17 E N 0.772 120.941 120.200 -0.052 0.000 3.624 17 E HA 0.138 4.488 4.350 0.000 0.000 0.247 17 E C 1.295 177.858 176.600 -0.061 0.000 0.869 17 E CA 0.922 57.288 56.400 -0.057 0.000 0.946 17 E CB -1.034 28.636 29.700 -0.051 0.000 0.880 17 E HN 0.741 nan 8.360 nan 0.000 0.578 18 G N 3.834 112.594 108.800 -0.066 0.000 2.160 18 G HA2 -0.322 3.638 3.960 0.000 0.000 0.244 18 G HA3 -0.322 3.638 3.960 0.000 0.000 0.244 18 G C 0.428 175.292 174.900 -0.060 0.000 1.022 18 G CA 0.484 45.546 45.100 -0.064 0.000 0.741 18 G HN 0.602 nan 8.290 nan 0.000 0.508 19 Q N -1.370 118.390 119.800 -0.066 0.000 2.126 19 Q HA 0.161 4.501 4.340 0.000 0.000 0.233 19 Q C 2.044 178.000 176.000 -0.074 0.000 0.788 19 Q CA 0.792 56.557 55.803 -0.064 0.000 0.968 19 Q CB 0.752 29.450 28.738 -0.065 0.000 1.163 19 Q HN 0.635 nan 8.270 nan 0.000 0.471 20 T N -2.278 112.221 114.554 -0.092 0.000 3.022 20 T HA 0.084 4.434 4.350 0.000 0.000 0.250 20 T C 0.870 175.608 174.700 0.062 0.000 1.060 20 T CA 0.566 62.605 62.100 -0.101 0.000 1.013 20 T CB 0.131 68.869 68.868 -0.217 0.000 0.982 20 T HN 0.453 nan 8.240 nan 0.000 0.508 21 E N 1.132 121.337 120.200 0.009 0.000 3.365 21 E HA -0.421 3.929 4.350 0.000 0.000 0.433 21 E C 1.328 177.965 176.600 0.062 0.000 1.581 21 E CA 1.461 57.862 56.400 0.003 0.000 1.316 21 E CB -1.948 27.710 29.700 -0.069 0.000 1.452 21 E HN 0.225 nan 8.360 nan 0.000 0.452 22 S N 1.530 117.298 115.700 0.113 0.000 2.374 22 S HA -0.118 4.352 4.470 0.000 0.000 0.227 22 S C 0.747 175.496 174.600 0.248 0.000 1.037 22 S CA 1.191 59.498 58.200 0.179 0.000 1.024 22 S CB -0.660 62.681 63.200 0.235 0.000 0.861 22 S HN 0.363 nan 8.310 nan 0.000 0.456 23 N N 1.940 120.804 118.700 0.274 0.000 2.453 23 N HA 0.198 4.938 4.740 0.000 0.000 0.253 23 N C -2.471 172.981 175.510 -0.096 0.000 1.252 23 N CA -0.809 52.316 53.050 0.124 0.000 0.917 23 N CB 0.104 38.743 38.487 0.254 0.000 1.117 23 N HN 0.335 nan 8.380 nan 0.000 0.442 24 P HA 0.221 nan 4.420 nan 0.000 0.280 24 P C -0.602 176.563 177.300 -0.225 0.000 1.272 24 P CA -0.584 62.148 63.100 -0.613 0.000 0.819 24 P CB 0.872 31.720 31.700 -1.420 0.000 1.122 25 L N 1.164 122.278 121.223 -0.183 0.000 2.295 25 L HA 0.241 4.581 4.340 0.000 0.000 0.288 25 L C 0.094 176.927 176.870 -0.062 0.000 1.079 25 L CA -0.069 54.727 54.840 -0.074 0.000 0.830 25 L CB 0.142 42.164 42.059 -0.062 0.000 1.200 25 L HN 0.088 nan 8.230 nan 0.000 0.438 26 V N 2.373 122.278 119.914 -0.016 0.000 2.555 26 V HA 0.852 4.972 4.120 0.000 0.000 0.302 26 V C 0.463 176.571 176.094 0.022 0.000 1.038 26 V CA -0.712 61.571 62.300 -0.029 0.000 0.887 26 V CB 1.839 33.600 31.823 -0.104 0.000 0.991 26 V HN 0.782 nan 8.190 nan 0.000 0.434 27 G N 2.326 111.139 108.800 0.022 0.000 2.530 27 G HA2 0.760 4.720 3.960 0.000 0.000 0.316 27 G HA3 0.760 4.720 3.960 0.000 0.000 0.316 27 G C -0.867 174.070 174.900 0.062 0.000 1.298 27 G CA -0.329 44.797 45.100 0.044 0.000 0.948 27 G HN 1.114 nan 8.290 nan 0.000 0.486 28 A N 0.987 123.853 122.820 0.077 0.000 2.371 28 A HA 0.846 5.166 4.320 0.000 0.000 0.311 28 A C -0.703 176.940 177.584 0.099 0.000 1.068 28 A CA -0.696 51.397 52.037 0.093 0.000 0.744 28 A CB 2.076 21.123 19.000 0.078 0.000 1.239 28 A HN 2.145 nan 8.150 nan 0.000 0.435 29 V N 1.480 121.469 119.914 0.124 0.000 2.612 29 V HA 0.707 4.827 4.120 0.000 0.000 0.301 29 V C -1.244 174.903 176.094 0.087 0.000 1.059 29 V CA -0.509 61.846 62.300 0.092 0.000 0.886 29 V CB 1.291 33.155 31.823 0.069 0.000 1.007 29 V HN 0.768 nan 8.190 nan 0.000 0.426 30 V N 6.317 126.250 119.914 0.031 0.000 2.407 30 V HA 0.598 4.718 4.120 0.000 0.000 0.278 30 V C 0.105 176.159 176.094 -0.066 0.000 1.037 30 V CA -0.184 62.120 62.300 0.006 0.000 0.900 30 V CB 1.543 33.380 31.823 0.022 0.000 0.983 30 V HN 0.977 nan 8.190 nan 0.000 0.459 31 V N 5.786 125.644 119.914 -0.092 0.000 2.487 31 V HA 0.802 4.922 4.120 0.000 0.000 0.298 31 V C -0.677 175.388 176.094 -0.047 0.000 1.028 31 V CA -0.651 61.558 62.300 -0.152 0.000 0.860 31 V CB 1.917 33.507 31.823 -0.387 0.000 0.991 31 V HN 0.900 nan 8.190 nan 0.000 0.427 32 K N 4.776 125.155 120.400 -0.035 0.000 2.507 32 K HA 0.528 4.849 4.320 0.000 0.000 0.252 32 K C -0.351 176.252 176.600 0.005 0.000 0.943 32 K CA -0.046 56.245 56.287 0.005 0.000 0.808 32 K CB 0.982 33.501 32.500 0.031 0.000 1.142 32 K HN 0.754 nan 8.250 nan 0.000 0.426 33 D N 3.892 124.309 120.400 0.028 0.000 2.723 33 D HA -0.195 4.445 4.640 0.000 0.000 0.236 33 D C 0.613 176.930 176.300 0.028 0.000 1.138 33 D CA 1.723 55.741 54.000 0.029 0.000 0.676 33 D CB -1.319 39.495 40.800 0.024 0.000 1.069 33 D HN 1.073 nan 8.370 nan 0.000 0.430 34 G N -0.539 108.291 108.800 0.050 0.000 2.184 34 G HA2 -0.342 3.618 3.960 0.000 0.000 0.264 34 G HA3 -0.342 3.618 3.960 0.000 0.000 0.264 34 G C 0.110 175.051 174.900 0.068 0.000 0.975 34 G CA 0.683 45.829 45.100 0.077 0.000 0.642 34 G HN 0.536 nan 8.290 nan 0.000 0.536 35 Q N -0.002 119.804 119.800 0.010 0.000 2.316 35 Q HA 0.653 4.993 4.340 0.000 0.000 0.264 35 Q C 0.200 176.166 176.000 -0.056 0.000 0.987 35 Q CA -0.949 54.842 55.803 -0.020 0.000 0.852 35 Q CB 2.045 30.746 28.738 -0.062 0.000 1.287 35 Q HN 0.414 nan 8.270 nan 0.000 0.448 36 I N 2.040 122.592 120.570 -0.030 0.000 2.556 36 I HA -0.066 4.104 4.170 0.000 0.000 0.284 36 I C 0.858 176.936 176.117 -0.065 0.000 1.114 36 I CA 0.156 61.424 61.300 -0.053 0.000 1.418 36 I CB 0.883 38.897 38.000 0.024 0.000 1.394 36 I HN 0.519 nan 8.210 nan 0.000 0.552 37 V N 5.338 125.211 119.914 -0.068 0.000 3.485 37 V HA 0.476 4.596 4.120 0.000 0.000 0.280 37 V C 0.408 176.501 176.094 -0.002 0.000 1.495 37 V CA 0.537 62.796 62.300 -0.069 0.000 1.018 37 V CB 0.847 32.603 31.823 -0.111 0.000 0.818 37 V HN 0.793 nan 8.190 nan 0.000 0.436 38 G N 0.851 109.656 108.800 0.009 0.000 2.682 38 G HA2 0.704 4.664 3.960 0.000 0.000 0.300 38 G HA3 0.704 4.664 3.960 0.000 0.000 0.300 38 G C -1.376 173.552 174.900 0.046 0.000 1.391 38 G CA -0.620 44.505 45.100 0.042 0.000 0.990 38 G HN 0.135 nan 8.290 nan 0.000 0.501 39 M N 0.788 120.426 119.600 0.063 0.000 2.365 39 M HA 0.620 5.101 4.480 0.000 0.000 0.287 39 M C -0.240 176.105 176.300 0.076 0.000 1.154 39 M CA -0.507 54.830 55.300 0.062 0.000 0.941 39 M CB 2.823 35.451 32.600 0.046 0.000 1.704 39 M HN 0.953 nan 8.290 nan 0.000 0.479 40 G N 1.326 110.178 108.800 0.086 0.000 2.623 40 G HA2 0.926 4.886 3.960 0.000 0.000 0.290 40 G HA3 0.926 4.886 3.960 0.000 0.000 0.290 40 G C -2.387 172.583 174.900 0.116 0.000 1.437 40 G CA -0.339 44.833 45.100 0.119 0.000 0.798 40 G HN 0.960 nan 8.290 nan 0.000 0.488 41 A N -0.589 122.327 122.820 0.160 0.000 2.610 41 A HA 0.729 5.049 4.320 0.000 0.000 0.291 41 A C -1.260 176.482 177.584 0.263 0.000 1.086 41 A CA -0.662 51.462 52.037 0.146 0.000 0.677 41 A CB 1.039 20.078 19.000 0.065 0.000 1.278 41 A HN 1.080 nan 8.150 nan 0.000 0.414 42 H N 1.692 120.814 119.070 0.086 0.000 2.934 42 H HA 0.423 4.979 4.556 0.000 0.000 0.273 42 H C 0.038 175.407 175.328 0.069 0.000 1.121 42 H CA -0.281 55.825 56.048 0.098 0.000 1.451 42 H CB 0.441 30.217 29.762 0.024 0.000 1.469 42 H HN 0.516 nan 8.280 nan 0.000 0.476 43 L N 3.999 125.271 121.223 0.082 0.000 2.463 43 L HA 0.217 4.557 4.340 0.000 0.000 0.219 43 L C 0.420 177.221 176.870 -0.115 0.000 1.088 43 L CA 0.508 55.325 54.840 -0.039 0.000 0.849 43 L CB 0.136 42.184 42.059 -0.018 0.000 1.012 43 L HN 0.439 nan 8.230 nan 0.000 0.468 44 K N -0.393 119.911 120.400 -0.161 0.000 2.502 44 K HA 0.272 4.592 4.320 0.000 0.000 0.257 44 K C -1.524 174.980 176.600 -0.159 0.000 0.938 44 K CA -0.822 55.396 56.287 -0.115 0.000 0.819 44 K CB 2.694 35.197 32.500 0.005 0.000 1.333 44 K HN -0.276 nan 8.250 nan 0.000 0.434 45 Y N 0.451 120.663 120.300 -0.148 0.000 2.497 45 Y HA 0.158 4.708 4.550 0.000 0.000 0.334 45 Y C 1.271 177.199 175.900 0.048 0.000 1.199 45 Y CA 1.941 60.016 58.100 -0.042 0.000 1.425 45 Y CB 0.566 39.013 38.460 -0.023 0.000 1.291 45 Y HN 0.981 nan 8.280 nan 0.000 0.562 46 G N 3.243 111.679 108.800 -0.607 0.000 2.180 46 G HA2 -0.303 3.657 3.960 0.000 0.000 0.263 46 G HA3 -0.303 3.657 3.960 0.000 0.000 0.263 46 G C 0.059 174.897 174.900 -0.104 0.000 0.989 46 G CA 0.686 45.581 45.100 -0.342 0.000 0.692 46 G HN 0.679 nan 8.290 nan 0.000 0.526 47 E N -0.695 119.497 120.200 -0.012 0.000 2.396 47 E HA 0.708 5.058 4.350 0.000 0.000 0.251 47 E C 0.769 177.346 176.600 -0.037 0.000 0.949 47 E CA -0.731 55.669 56.400 -0.001 0.000 0.834 47 E CB 1.093 30.829 29.700 0.060 0.000 1.309 47 E HN 0.735 nan 8.360 nan 0.000 0.405 48 A N 0.910 123.673 122.820 -0.096 0.000 2.616 48 A HA -0.084 4.236 4.320 0.000 0.000 0.234 48 A C -0.474 176.988 177.584 -0.203 0.000 1.024 48 A CA 0.918 52.788 52.037 -0.279 0.000 0.758 48 A CB -0.480 18.222 19.000 -0.497 0.000 0.939 48 A HN 0.552 nan 8.150 nan 0.000 0.510 49 H N 0.867 119.744 119.070 -0.322 0.000 2.548 49 H HA 0.343 4.899 4.556 0.000 0.000 0.366 49 H C 1.659 176.855 175.328 -0.219 0.000 1.433 49 H CA -0.147 55.680 56.048 -0.368 0.000 1.443 49 H CB 0.860 30.413 29.762 -0.347 0.000 1.594 49 H HN 0.791 nan 8.280 nan 0.000 0.608 50 A N 1.203 124.037 122.820 0.025 0.000 1.877 50 A HA -0.208 4.113 4.320 0.000 0.000 0.216 50 A C 2.031 179.658 177.584 0.070 0.000 1.186 50 A CA 1.833 53.933 52.037 0.105 0.000 0.620 50 A CB -0.543 18.495 19.000 0.064 0.000 0.822 50 A HN 0.809 nan 8.150 nan 0.000 0.443 51 E N -0.011 120.200 120.200 0.017 0.000 2.118 51 E HA -0.127 4.223 4.350 0.000 0.000 0.195 51 E C 1.890 178.500 176.600 0.016 0.000 0.992 51 E CA 1.281 57.693 56.400 0.020 0.000 0.804 51 E CB -0.580 29.118 29.700 -0.003 0.000 0.741 51 E HN 0.396 nan 8.360 nan 0.000 0.458 52 V N 0.820 120.710 119.914 -0.040 0.000 2.233 52 V HA -0.338 3.782 4.120 0.000 0.000 0.247 52 V C 1.908 177.992 176.094 -0.018 0.000 1.050 52 V CA 2.436 64.684 62.300 -0.086 0.000 1.010 52 V CB -0.870 30.811 31.823 -0.237 0.000 0.637 52 V HN 0.370 nan 8.190 nan 0.000 0.444 53 H N 0.146 119.250 119.070 0.058 0.000 2.352 53 H HA -0.074 4.483 4.556 0.000 0.000 0.299 53 H C 2.307 177.687 175.328 0.087 0.000 1.097 53 H CA 1.401 57.488 56.048 0.066 0.000 1.311 53 H CB -0.258 29.535 29.762 0.052 0.000 1.377 53 H HN 0.465 nan 8.280 nan 0.000 0.504 54 A N 0.822 123.759 122.820 0.195 0.000 1.902 54 A HA -0.121 4.199 4.320 0.000 0.000 0.217 54 A C 2.294 179.942 177.584 0.106 0.000 1.181 54 A CA 1.407 53.523 52.037 0.130 0.000 0.623 54 A CB -0.504 18.555 19.000 0.100 0.000 0.818 54 A HN 0.355 nan 8.150 nan 0.000 0.443 55 I N -1.616 119.012 120.570 0.096 0.000 2.500 55 I HA -0.149 4.021 4.170 0.000 0.000 0.252 55 I C 2.480 178.644 176.117 0.079 0.000 1.142 55 I CA 1.125 62.468 61.300 0.071 0.000 1.451 55 I CB -0.479 37.549 38.000 0.046 0.000 1.093 55 I HN 0.502 nan 8.210 nan 0.000 0.430 56 H N 1.435 120.531 119.070 0.044 0.000 2.395 56 H HA -0.117 4.439 4.556 0.000 0.000 0.299 56 H C 2.164 177.525 175.328 0.055 0.000 1.070 56 H CA 1.427 57.501 56.048 0.043 0.000 1.356 56 H CB 0.131 29.922 29.762 0.047 0.000 1.401 56 H HN 0.296 nan 8.280 nan 0.000 0.524 57 M N 0.118 119.820 119.600 0.171 0.000 2.254 57 M HA -0.037 4.443 4.480 0.000 0.000 0.265 57 M C 2.322 178.659 176.300 0.063 0.000 1.066 57 M CA 1.363 56.737 55.300 0.123 0.000 1.123 57 M CB -0.101 32.577 32.600 0.130 0.000 1.388 57 M HN 0.271 nan 8.290 nan 0.000 0.425 58 A N 0.558 123.413 122.820 0.058 0.000 2.067 58 A HA 0.223 4.543 4.320 0.000 0.000 0.219 58 A C 1.688 179.315 177.584 0.072 0.000 1.158 58 A CA 1.318 53.398 52.037 0.071 0.000 0.661 58 A CB -1.357 17.678 19.000 0.057 0.000 0.801 58 A HN 0.754 nan 8.150 nan 0.000 0.452 59 G N -1.084 107.696 108.800 -0.033 0.000 2.611 59 G HA2 -0.107 3.853 3.960 0.000 0.000 0.301 59 G HA3 -0.107 3.853 3.960 0.000 0.000 0.301 59 G C 1.276 176.122 174.900 -0.088 0.000 1.233 59 G CA 1.361 46.402 45.100 -0.099 0.000 0.993 59 G HN 1.540 nan 8.290 nan 0.000 0.553 60 A N -1.351 121.378 122.820 -0.152 0.000 2.178 60 A HA 0.367 4.687 4.320 0.000 0.000 0.211 60 A C 1.715 179.212 177.584 -0.146 0.000 1.157 60 A CA 1.612 53.554 52.037 -0.158 0.000 0.780 60 A CB -0.313 18.568 19.000 -0.197 0.000 0.828 60 A HN 0.782 nan 8.150 nan 0.000 0.476 61 H N -0.694 118.361 119.070 -0.025 0.000 2.559 61 H HA 0.159 4.715 4.556 0.000 0.000 0.273 61 H C 2.167 177.487 175.328 -0.014 0.000 1.000 61 H CA 0.644 56.682 56.048 -0.016 0.000 1.195 61 H CB 0.171 29.925 29.762 -0.014 0.000 1.368 61 H HN 0.552 nan 8.280 nan 0.000 0.592 62 A N 0.753 123.619 122.820 0.075 0.000 1.969 62 A HA -0.116 4.204 4.320 0.000 0.000 0.218 62 A C 1.124 178.723 177.584 0.024 0.000 1.169 62 A CA 0.332 52.394 52.037 0.041 0.000 0.635 62 A CB -0.099 18.912 19.000 0.018 0.000 0.810 62 A HN 0.359 nan 8.150 nan 0.000 0.445 63 E N -0.284 119.923 120.200 0.012 0.000 2.493 63 E HA 0.334 4.684 4.350 0.000 0.000 0.255 63 E C 1.101 177.710 176.600 0.015 0.000 0.999 63 E CA 1.004 57.407 56.400 0.004 0.000 0.934 63 E CB -0.282 29.413 29.700 -0.008 0.000 0.940 63 E HN 0.754 nan 8.360 nan 0.000 0.473 64 G N 2.710 111.515 108.800 0.009 0.000 2.203 64 G HA2 -0.234 3.726 3.960 0.000 0.000 0.263 64 G HA3 -0.234 3.726 3.960 0.000 0.000 0.263 64 G C 0.242 175.155 174.900 0.022 0.000 1.012 64 G CA 0.305 45.413 45.100 0.012 0.000 0.749 64 G HN 0.783 nan 8.290 nan 0.000 0.512 65 A N -1.013 121.820 122.820 0.022 0.000 2.282 65 A HA 0.810 5.130 4.320 0.000 0.000 0.324 65 A C -0.085 177.511 177.584 0.019 0.000 1.119 65 A CA -0.328 51.725 52.037 0.027 0.000 0.880 65 A CB 1.036 20.056 19.000 0.033 0.000 1.294 65 A HN 0.158 nan 8.150 nan 0.000 0.493 66 D N -0.581 119.836 120.400 0.027 0.000 2.385 66 D HA 0.647 5.287 4.640 0.000 0.000 0.254 66 D C -0.834 175.459 176.300 -0.010 0.000 1.053 66 D CA 0.164 54.182 54.000 0.031 0.000 0.992 66 D CB 1.807 42.673 40.800 0.110 0.000 1.145 66 D HN 0.448 nan 8.370 nan 0.000 0.523 67 I N 0.470 121.012 120.570 -0.048 0.000 2.722 67 I HA 0.272 4.442 4.170 0.000 0.000 0.292 67 I C -1.727 174.349 176.117 -0.068 0.000 1.267 67 I CA -0.701 60.589 61.300 -0.017 0.000 1.036 67 I CB 1.259 39.261 38.000 0.004 0.000 1.281 67 I HN 0.223 nan 8.210 nan 0.000 0.423 68 Y N 6.093 126.462 120.300 0.115 0.000 2.360 68 Y HA 0.636 5.186 4.550 0.000 0.000 0.337 68 Y C -0.216 175.739 175.900 0.093 0.000 1.039 68 Y CA -0.671 57.518 58.100 0.148 0.000 1.109 68 Y CB 2.001 40.513 38.460 0.088 0.000 1.201 68 Y HN 0.294 nan 8.280 nan 0.000 0.458 69 V N -0.931 119.112 119.914 0.215 0.000 2.638 69 V HA 0.379 4.499 4.120 0.000 0.000 0.306 69 V C 0.426 176.588 176.094 0.113 0.000 1.052 69 V CA -0.554 61.818 62.300 0.121 0.000 0.885 69 V CB 1.210 33.066 31.823 0.054 0.000 0.999 69 V HN 0.884 nan 8.190 nan 0.000 0.424 70 T N 1.377 115.977 114.554 0.076 0.000 2.995 70 T HA 0.161 4.511 4.350 0.000 0.000 0.269 70 T C 0.313 175.036 174.700 0.038 0.000 1.091 70 T CA 1.155 63.289 62.100 0.058 0.000 1.128 70 T CB -0.113 68.773 68.868 0.031 0.000 0.891 70 T HN 0.704 nan 8.240 nan 0.000 0.492 71 L N 1.278 122.509 121.223 0.013 0.000 2.470 71 L HA 0.402 4.742 4.340 0.000 0.000 0.268 71 L C -0.496 176.365 176.870 -0.015 0.000 0.964 71 L CA -0.874 53.966 54.840 -0.000 0.000 0.839 71 L CB 2.179 44.216 42.059 -0.037 0.000 1.276 71 L HN 0.282 nan 8.230 nan 0.000 0.403 72 E N 5.860 126.062 120.200 0.003 0.000 3.131 72 E HA -0.086 4.264 4.350 0.000 0.000 0.258 72 E C -2.065 174.513 176.600 -0.038 0.000 0.901 72 E CA -0.650 55.746 56.400 -0.007 0.000 0.964 72 E CB 0.343 30.048 29.700 0.008 0.000 0.903 72 E HN 0.347 nan 8.360 nan 0.000 0.537 73 P HA -0.071 nan 4.420 nan 0.000 0.265 73 P C -0.264 176.999 177.300 -0.062 0.000 1.187 73 P CA -0.334 62.726 63.100 -0.066 0.000 0.766 73 P CB 0.257 31.930 31.700 -0.046 0.000 0.820 74 C N 1.366 120.614 119.300 -0.088 0.000 2.700 74 C HA 0.401 4.861 4.460 0.000 0.000 0.397 74 C C 1.194 176.171 174.990 -0.020 0.000 1.301 74 C CA 0.397 59.386 59.018 -0.048 0.000 2.219 74 C CB -0.341 27.366 27.740 -0.054 0.000 2.699 74 C HN 0.631 nan 8.230 nan 0.000 0.669 75 S N -1.525 114.191 115.700 0.027 0.000 2.937 75 S HA 0.140 4.610 4.470 0.000 0.000 0.252 75 S C -0.194 174.428 174.600 0.037 0.000 1.022 75 S CA -0.148 58.048 58.200 -0.006 0.000 1.079 75 S CB -0.865 62.367 63.200 0.053 0.000 1.035 75 S HN 0.910 nan 8.310 nan 0.000 0.594 76 H N 2.215 121.257 119.070 -0.047 0.000 3.412 76 H HA 0.272 4.828 4.556 0.000 0.000 0.240 76 H C -0.561 174.745 175.328 -0.037 0.000 1.213 76 H CA 0.007 56.058 56.048 0.005 0.000 1.497 76 H CB -0.828 28.950 29.762 0.028 0.000 1.619 76 H HN 0.344 nan 8.280 nan 0.000 0.508 77 Y N 1.814 122.106 120.300 -0.014 0.000 2.379 77 Y HA 0.322 4.872 4.550 0.000 0.000 0.337 77 Y C 1.519 177.394 175.900 -0.042 0.000 1.238 77 Y CA 1.684 59.774 58.100 -0.017 0.000 1.405 77 Y CB 1.074 39.519 38.460 -0.025 0.000 1.310 77 Y HN 0.824 nan 8.280 nan 0.000 0.569 78 G N 1.703 110.614 108.800 0.185 0.000 2.152 78 G HA2 -0.179 3.781 3.960 0.000 0.000 0.058 78 G HA3 -0.179 3.781 3.960 0.000 0.000 0.058 78 G C 0.468 175.407 174.900 0.065 0.000 0.966 78 G CA -0.178 44.980 45.100 0.097 0.000 1.149 78 G HN 0.490 nan 8.290 nan 0.000 0.402 79 K N 0.873 121.296 120.400 0.038 0.000 2.519 79 K HA 0.206 4.526 4.320 0.000 0.000 0.196 79 K C -0.052 176.547 176.600 -0.001 0.000 1.041 79 K CA 1.642 57.940 56.287 0.019 0.000 0.954 79 K CB -0.241 32.267 32.500 0.013 0.000 0.774 79 K HN 0.444 nan 8.250 nan 0.000 0.480 80 T N 0.384 114.933 114.554 -0.007 0.000 2.830 80 T HA 0.240 4.590 4.350 0.000 0.000 0.322 80 T C -2.906 171.757 174.700 -0.061 0.000 1.501 80 T CA -1.089 60.988 62.100 -0.039 0.000 1.036 80 T CB 1.948 70.766 68.868 -0.083 0.000 1.379 80 T HN -0.187 nan 8.240 nan 0.000 0.493 81 P HA 0.358 nan 4.420 nan 0.000 0.276 81 P C -2.544 174.642 177.300 -0.190 0.000 1.253 81 P CA -1.198 61.826 63.100 -0.127 0.000 0.766 81 P CB -0.189 31.478 31.700 -0.054 0.000 0.845 82 P HA -0.096 nan 4.420 nan 0.000 0.264 82 P C 0.611 177.830 177.300 -0.135 0.000 1.179 82 P CA 0.274 63.225 63.100 -0.248 0.000 0.763 82 P CB 0.327 31.782 31.700 -0.409 0.000 0.806 83 C N 2.577 121.842 119.300 -0.058 0.000 2.410 83 C HA -0.154 4.306 4.460 0.000 0.000 0.281 83 C C 2.602 177.562 174.990 -0.049 0.000 1.318 83 C CA 1.671 60.667 59.018 -0.036 0.000 1.776 83 C CB -1.815 25.919 27.740 -0.009 0.000 1.942 83 C HN 0.653 nan 8.230 nan 0.000 0.508 84 A N 0.088 122.871 122.820 -0.063 0.000 1.930 84 A HA -0.219 4.101 4.320 0.000 0.000 0.217 84 A C 2.096 179.651 177.584 -0.048 0.000 1.175 84 A CA 1.879 53.886 52.037 -0.049 0.000 0.627 84 A CB -0.538 18.437 19.000 -0.042 0.000 0.815 84 A HN 0.713 nan 8.150 nan 0.000 0.443 85 E N -0.114 120.038 120.200 -0.079 0.000 2.107 85 E HA -0.079 4.271 4.350 0.000 0.000 0.191 85 E C 1.846 178.425 176.600 -0.035 0.000 0.982 85 E CA 0.743 57.109 56.400 -0.056 0.000 0.809 85 E CB -0.187 29.445 29.700 -0.114 0.000 0.756 85 E HN 0.614 nan 8.360 nan 0.000 0.459 86 L N 0.641 121.838 121.223 -0.043 0.000 2.141 86 L HA -0.139 4.201 4.340 0.000 0.000 0.209 86 L C 2.411 179.272 176.870 -0.016 0.000 1.094 86 L CA 0.714 55.539 54.840 -0.025 0.000 0.763 86 L CB -0.323 41.721 42.059 -0.025 0.000 0.908 86 L HN 0.269 nan 8.230 nan 0.000 0.437 87 I N 0.266 120.823 120.570 -0.021 0.000 2.252 87 I HA -0.299 3.871 4.170 0.000 0.000 0.245 87 I C 2.502 178.609 176.117 -0.018 0.000 1.102 87 I CA 1.573 62.862 61.300 -0.019 0.000 1.385 87 I CB -0.110 37.873 38.000 -0.027 0.000 1.064 87 I HN 0.302 nan 8.210 nan 0.000 0.414 88 I N -0.156 120.405 120.570 -0.016 0.000 2.480 88 I HA -0.148 4.022 4.170 0.000 0.000 0.251 88 I C 1.800 177.913 176.117 -0.006 0.000 1.124 88 I CA 1.351 62.645 61.300 -0.011 0.000 1.444 88 I CB -0.361 37.636 38.000 -0.005 0.000 1.098 88 I HN 0.150 nan 8.210 nan 0.000 0.428 89 N N 1.717 120.416 118.700 -0.003 0.000 2.519 89 N HA -0.134 4.606 4.740 0.000 0.000 0.186 89 N C 1.789 177.297 175.510 -0.004 0.000 1.062 89 N CA 1.530 54.580 53.050 0.000 0.000 0.910 89 N CB -0.248 38.240 38.487 0.003 0.000 0.958 89 N HN 0.655 nan 8.380 nan 0.000 0.445 90 S N -1.773 113.924 115.700 -0.006 0.000 2.523 90 S HA 0.315 4.785 4.470 0.000 0.000 0.217 90 S C 1.310 175.906 174.600 -0.008 0.000 0.996 90 S CA 0.336 58.531 58.200 -0.007 0.000 0.921 90 S CB 0.581 63.779 63.200 -0.004 0.000 0.829 90 S HN 0.300 nan 8.310 nan 0.000 0.495 91 G N 1.866 110.661 108.800 -0.008 0.000 2.132 91 G HA2 -0.182 3.778 3.960 0.000 0.000 0.234 91 G HA3 -0.182 3.778 3.960 0.000 0.000 0.234 91 G C -0.042 174.853 174.900 -0.010 0.000 0.989 91 G CA -0.105 44.990 45.100 -0.009 0.000 0.676 91 G HN 0.478 nan 8.290 nan 0.000 0.522 92 I N 0.690 121.252 120.570 -0.013 0.000 2.741 92 I HA 0.035 4.205 4.170 0.000 0.000 0.288 92 I C 1.551 177.651 176.117 -0.030 0.000 1.192 92 I CA 0.805 62.094 61.300 -0.018 0.000 1.426 92 I CB 0.738 38.722 38.000 -0.026 0.000 1.367 92 I HN 0.282 nan 8.210 nan 0.000 0.563 93 K N 7.044 127.429 120.400 -0.026 0.000 1.975 93 K HA -0.028 4.292 4.320 0.000 0.000 0.210 93 K C 0.631 177.186 176.600 -0.075 0.000 1.041 93 K CA 1.002 57.269 56.287 -0.034 0.000 0.942 93 K CB 0.308 32.800 32.500 -0.012 0.000 0.729 93 K HN 0.691 nan 8.250 nan 0.000 0.439 94 R N -0.013 120.426 120.500 -0.102 0.000 2.740 94 R HA 0.497 4.837 4.340 0.000 0.000 0.282 94 R C -1.395 174.723 176.300 -0.304 0.000 0.969 94 R CA -0.861 55.096 56.100 -0.238 0.000 0.918 94 R CB 1.940 32.045 30.300 -0.324 0.000 1.175 94 R HN -0.011 nan 8.270 nan 0.000 0.464 95 V N 3.564 123.228 119.914 -0.416 0.000 2.540 95 V HA 0.560 4.680 4.120 0.000 0.000 0.302 95 V C -1.603 174.187 176.094 -0.508 0.000 1.035 95 V CA -0.778 61.327 62.300 -0.325 0.000 0.873 95 V CB 1.383 33.106 31.823 -0.166 0.000 0.992 95 V HN 0.721 nan 8.190 nan 0.000 0.428 96 F N 5.777 125.574 119.950 -0.255 0.000 2.361 96 F HA 0.604 5.131 4.527 0.000 0.000 0.364 96 F C 0.112 175.899 175.800 -0.022 0.000 1.117 96 F CA -0.710 57.197 58.000 -0.155 0.000 1.071 96 F CB 1.827 40.667 39.000 -0.267 0.000 1.188 96 F HN 0.234 nan 8.300 nan 0.000 0.464 97 V N 3.307 123.291 119.914 0.116 0.000 2.435 97 V HA 0.444 4.564 4.120 0.000 0.000 0.290 97 V C 0.714 176.882 176.094 0.123 0.000 1.030 97 V CA -0.404 61.957 62.300 0.102 0.000 0.881 97 V CB 1.453 33.299 31.823 0.039 0.000 0.983 97 V HN 0.935 nan 8.190 nan 0.000 0.445 98 A N 5.325 128.217 122.820 0.120 0.000 2.021 98 A HA 0.361 4.681 4.320 0.000 0.000 0.216 98 A C 0.700 178.331 177.584 0.077 0.000 1.163 98 A CA 1.196 53.296 52.037 0.105 0.000 0.676 98 A CB -0.041 19.017 19.000 0.096 0.000 0.818 98 A HN 0.965 nan 8.150 nan 0.000 0.453 99 M N -3.023 116.617 119.600 0.066 0.000 2.694 99 M HA 0.503 4.983 4.480 0.000 0.000 0.276 99 M C -1.509 174.822 176.300 0.051 0.000 1.167 99 M CA -0.813 54.521 55.300 0.058 0.000 0.849 99 M CB 1.266 33.904 32.600 0.063 0.000 1.705 99 M HN -0.069 nan 8.290 nan 0.000 0.504 100 R N 0.630 121.158 120.500 0.048 0.000 2.528 100 R HA 0.319 4.659 4.340 0.000 0.000 0.271 100 R C -0.646 175.690 176.300 0.060 0.000 1.056 100 R CA -0.844 55.282 56.100 0.043 0.000 1.117 100 R CB 0.612 30.932 30.300 0.034 0.000 1.085 100 R HN 0.679 nan 8.270 nan 0.000 0.530 101 D N 3.529 123.965 120.400 0.060 0.000 2.426 101 D HA -0.019 4.621 4.640 0.000 0.000 0.261 101 D C -1.216 175.133 176.300 0.081 0.000 1.245 101 D CA -1.648 52.407 54.000 0.091 0.000 0.917 101 D CB 0.952 41.797 40.800 0.076 0.000 1.123 101 D HN 0.257 nan 8.370 nan 0.000 0.508 102 P HA -0.214 nan 4.420 nan 0.000 0.218 102 P C 0.501 177.790 177.300 -0.018 0.000 1.146 102 P CA 0.454 63.572 63.100 0.031 0.000 0.820 102 P CB 0.036 31.749 31.700 0.021 0.000 0.778 103 N N 0.922 119.619 118.700 -0.006 0.000 2.418 103 N HA -0.024 4.716 4.740 0.000 0.000 0.277 103 N C -1.418 174.088 175.510 -0.007 0.000 1.317 103 N CA -1.069 51.969 53.050 -0.020 0.000 0.922 103 N CB 0.447 38.951 38.487 0.029 0.000 1.194 103 N HN -0.074 nan 8.380 nan 0.000 0.485 104 P HA -0.267 nan 4.420 nan 0.000 0.221 104 P C 1.495 178.794 177.300 -0.001 0.000 1.160 104 P CA 2.057 65.144 63.100 -0.022 0.000 0.933 104 P CB 0.051 31.727 31.700 -0.040 0.000 0.793 105 L N -3.588 117.639 121.223 0.007 0.000 2.027 105 L HA -0.082 4.258 4.340 0.000 0.000 0.206 105 L C 2.175 179.066 176.870 0.034 0.000 1.074 105 L CA 1.590 56.442 54.840 0.020 0.000 0.745 105 L CB -1.847 40.227 42.059 0.025 0.000 0.898 105 L HN -0.195 nan 8.230 nan 0.000 0.433 106 V N 1.303 121.246 119.914 0.048 0.000 2.469 106 V HA -0.147 3.973 4.120 0.000 0.000 0.251 106 V C 1.950 178.073 176.094 0.049 0.000 1.064 106 V CA 0.941 63.280 62.300 0.065 0.000 1.066 106 V CB -1.443 30.433 31.823 0.089 0.000 0.667 106 V HN 0.527 nan 8.190 nan 0.000 0.461 107 A N 0.336 123.178 122.820 0.036 0.000 2.561 107 A HA 0.382 4.702 4.320 0.000 0.000 0.251 107 A C 1.658 179.257 177.584 0.026 0.000 1.062 107 A CA 0.881 52.937 52.037 0.030 0.000 0.761 107 A CB -0.789 18.223 19.000 0.020 0.000 0.986 107 A HN 1.360 nan 8.150 nan 0.000 0.510 108 G N 2.182 110.996 108.800 0.025 0.000 2.268 108 G HA2 -0.351 3.609 3.960 0.000 0.000 0.240 108 G HA3 -0.351 3.609 3.960 0.000 0.000 0.240 108 G C 1.318 176.230 174.900 0.021 0.000 1.010 108 G CA 0.906 46.017 45.100 0.019 0.000 0.618 108 G HN 0.933 nan 8.290 nan 0.000 0.516 109 R N 0.892 121.411 120.500 0.030 0.000 2.096 109 R HA 0.037 4.377 4.340 0.000 0.000 0.235 109 R C 2.801 179.123 176.300 0.036 0.000 1.127 109 R CA 2.361 58.484 56.100 0.038 0.000 0.968 109 R CB -0.737 29.596 30.300 0.055 0.000 0.861 109 R HN 0.497 nan 8.270 nan 0.000 0.440 110 G N 0.867 109.684 108.800 0.027 0.000 2.394 110 G HA2 -0.152 3.808 3.960 0.000 0.000 0.215 110 G HA3 -0.152 3.808 3.960 0.000 0.000 0.215 110 G C 1.330 176.231 174.900 0.001 0.000 1.165 110 G CA 0.356 45.464 45.100 0.013 0.000 0.784 110 G HN 0.150 nan 8.290 nan 0.000 0.535 111 I N 1.458 122.028 120.570 -0.001 0.000 2.226 111 I HA -0.127 4.043 4.170 0.000 0.000 0.245 111 I C 2.853 178.964 176.117 -0.011 0.000 1.100 111 I CA 1.517 62.809 61.300 -0.013 0.000 1.374 111 I CB -1.217 36.777 38.000 -0.011 0.000 1.057 111 I HN 0.250 nan 8.210 nan 0.000 0.413 112 S N 0.330 116.031 115.700 0.002 0.000 2.402 112 S HA -0.178 4.292 4.470 0.000 0.000 0.229 112 S C 2.108 176.714 174.600 0.011 0.000 1.021 112 S CA 1.147 59.351 58.200 0.005 0.000 0.974 112 S CB -0.216 62.991 63.200 0.013 0.000 0.800 112 S HN 0.384 nan 8.310 nan 0.000 0.484 113 M N 0.205 119.817 119.600 0.020 0.000 2.132 113 M HA -0.015 4.465 4.480 0.000 0.000 0.263 113 M C 1.966 178.275 176.300 0.015 0.000 1.065 113 M CA 1.593 56.912 55.300 0.032 0.000 1.122 113 M CB -0.128 32.500 32.600 0.047 0.000 1.365 113 M HN 0.388 nan 8.290 nan 0.000 0.411 114 M N -0.766 118.832 119.600 -0.004 0.000 2.287 114 M HA -0.115 4.365 4.480 0.000 0.000 0.266 114 M C 1.942 178.227 176.300 -0.026 0.000 1.079 114 M CA 1.273 56.561 55.300 -0.019 0.000 1.146 114 M CB -0.242 32.337 32.600 -0.036 0.000 1.374 114 M HN 0.123 nan 8.290 nan 0.000 0.435 115 K N 1.024 121.409 120.400 -0.026 0.000 2.026 115 K HA -0.185 4.135 4.320 0.000 0.000 0.208 115 K C 1.710 178.299 176.600 -0.018 0.000 1.048 115 K CA 1.753 58.022 56.287 -0.029 0.000 0.929 115 K CB -0.314 32.170 32.500 -0.027 0.000 0.713 115 K HN 0.491 nan 8.250 nan 0.000 0.439 116 E N 0.523 120.718 120.200 -0.008 0.000 2.515 116 E HA -0.106 4.244 4.350 0.000 0.000 0.201 116 E C 1.194 177.793 176.600 -0.002 0.000 1.071 116 E CA 0.837 57.235 56.400 -0.003 0.000 0.880 116 E CB 0.039 29.741 29.700 0.004 0.000 0.828 116 E HN 0.235 nan 8.360 nan 0.000 0.540 117 A N 0.643 123.460 122.820 -0.005 0.000 2.308 117 A HA 0.476 4.796 4.320 0.000 0.000 0.217 117 A C 1.779 179.356 177.584 -0.012 0.000 1.216 117 A CA 0.428 52.463 52.037 -0.004 0.000 0.864 117 A CB 0.069 19.068 19.000 -0.001 0.000 0.902 117 A HN 0.488 nan 8.150 nan 0.000 0.499 118 G N -0.912 107.877 108.800 -0.018 0.000 2.213 118 G HA2 -0.191 3.769 3.960 0.000 0.000 0.226 118 G HA3 -0.191 3.769 3.960 0.000 0.000 0.226 118 G C 0.047 174.926 174.900 -0.035 0.000 0.992 118 G CA 0.038 45.124 45.100 -0.023 0.000 0.632 118 G HN 0.342 nan 8.290 nan 0.000 0.511 119 I N 2.050 122.595 120.570 -0.043 0.000 2.618 119 I HA 0.260 4.430 4.170 0.000 0.000 0.284 119 I C 0.895 176.958 176.117 -0.089 0.000 1.146 119 I CA -0.047 61.213 61.300 -0.066 0.000 1.425 119 I CB 1.091 39.049 38.000 -0.071 0.000 1.383 119 I HN 0.305 nan 8.210 nan 0.000 0.562 120 E N 6.127 126.258 120.200 -0.114 0.000 2.257 120 E HA 0.297 4.647 4.350 0.000 0.000 0.278 120 E C -1.397 175.070 176.600 -0.223 0.000 1.049 120 E CA -0.356 55.958 56.400 -0.143 0.000 0.876 120 E CB 0.682 30.296 29.700 -0.142 0.000 1.035 120 E HN 0.406 nan 8.360 nan 0.000 0.419 121 V N 6.288 126.087 119.914 -0.192 0.000 2.444 121 V HA 0.420 4.541 4.120 0.000 0.000 0.294 121 V C -0.006 175.967 176.094 -0.203 0.000 1.022 121 V CA -0.885 61.282 62.300 -0.222 0.000 0.850 121 V CB 1.424 33.167 31.823 -0.133 0.000 0.992 121 V HN 0.627 nan 8.190 nan 0.000 0.426 122 R N 3.825 124.148 120.500 -0.294 0.000 2.445 122 R HA 0.599 4.939 4.340 0.000 0.000 0.308 122 R C -0.287 176.001 176.300 -0.020 0.000 0.961 122 R CA -0.363 55.650 56.100 -0.145 0.000 0.862 122 R CB 2.481 32.684 30.300 -0.161 0.000 1.144 122 R HN 1.016 nan 8.270 nan 0.000 0.447 123 E N -0.134 120.087 120.200 0.034 0.000 2.378 123 E HA 0.623 4.973 4.350 0.000 0.000 0.265 123 E C 0.162 176.816 176.600 0.089 0.000 0.932 123 E CA -0.965 55.476 56.400 0.068 0.000 0.795 123 E CB 1.659 31.381 29.700 0.036 0.000 1.296 123 E HN 0.514 nan 8.360 nan 0.000 0.438 124 G N 0.597 109.451 108.800 0.090 0.000 2.157 124 G HA2 -0.197 3.763 3.960 0.000 0.000 0.239 124 G HA3 -0.197 3.763 3.960 0.000 0.000 0.239 124 G C 0.069 175.027 174.900 0.096 0.000 0.982 124 G CA 0.021 45.170 45.100 0.082 0.000 0.650 124 G HN 0.422 nan 8.290 nan 0.000 0.527 125 I N 1.454 122.105 120.570 0.135 0.000 2.494 125 I HA 0.248 4.418 4.170 0.000 0.000 0.289 125 I C 1.780 177.956 176.117 0.099 0.000 1.106 125 I CA -0.078 61.306 61.300 0.140 0.000 1.369 125 I CB -0.400 37.734 38.000 0.223 0.000 1.410 125 I HN 0.348 nan 8.210 nan 0.000 0.523 126 L N 4.335 125.597 121.223 0.065 0.000 3.678 126 L HA -0.303 4.037 4.340 0.000 0.000 0.425 126 L C 1.813 178.710 176.870 0.046 0.000 1.240 126 L CA 0.485 55.350 54.840 0.042 0.000 0.876 126 L CB -1.186 40.887 42.059 0.024 0.000 1.766 126 L HN 0.792 nan 8.230 nan 0.000 0.917 127 A N -0.151 122.701 122.820 0.052 0.000 2.019 127 A HA -0.197 4.123 4.320 0.000 0.000 0.219 127 A C 1.733 179.342 177.584 0.042 0.000 1.164 127 A CA 1.913 53.981 52.037 0.052 0.000 0.644 127 A CB -0.275 18.756 19.000 0.052 0.000 0.805 127 A HN 0.804 nan 8.150 nan 0.000 0.449 128 D N 0.012 120.433 120.400 0.035 0.000 2.103 128 D HA -0.248 4.392 4.640 0.000 0.000 0.190 128 D C 1.728 178.043 176.300 0.026 0.000 0.997 128 D CA 1.777 55.794 54.000 0.029 0.000 0.833 128 D CB -0.513 40.300 40.800 0.022 0.000 0.961 128 D HN 0.503 nan 8.370 nan 0.000 0.447 129 Q N 0.044 119.854 119.800 0.018 0.000 2.311 129 Q HA 0.260 4.600 4.340 0.000 0.000 0.203 129 Q C 2.060 178.070 176.000 0.017 0.000 0.954 129 Q CA 1.116 56.926 55.803 0.011 0.000 0.885 129 Q CB -0.166 28.571 28.738 -0.002 0.000 0.963 129 Q HN 0.446 nan 8.270 nan 0.000 0.471 130 A N 0.374 123.209 122.820 0.025 0.000 2.172 130 A HA -0.159 4.161 4.320 0.000 0.000 0.216 130 A C 1.874 179.484 177.584 0.043 0.000 1.154 130 A CA 1.415 53.471 52.037 0.032 0.000 0.701 130 A CB -0.153 18.873 19.000 0.043 0.000 0.789 130 A HN 0.274 nan 8.150 nan 0.000 0.465 131 E N -0.304 119.923 120.200 0.046 0.000 2.127 131 E HA -0.003 4.347 4.350 0.000 0.000 0.191 131 E C 2.004 178.636 176.600 0.054 0.000 0.964 131 E CA 0.466 56.902 56.400 0.060 0.000 0.832 131 E CB -0.006 29.728 29.700 0.058 0.000 0.790 131 E HN 0.299 nan 8.360 nan 0.000 0.465 132 R N 0.440 120.962 120.500 0.036 0.000 2.235 132 R HA -0.027 4.313 4.340 0.000 0.000 0.213 132 R C 2.161 178.468 176.300 0.011 0.000 1.059 132 R CA 0.394 56.509 56.100 0.025 0.000 0.997 132 R CB -0.831 29.480 30.300 0.017 0.000 0.884 132 R HN 0.260 nan 8.270 nan 0.000 0.462 133 L N 1.089 122.319 121.223 0.012 0.000 2.017 133 L HA -0.111 4.229 4.340 0.000 0.000 0.208 133 L C 0.117 176.983 176.870 -0.006 0.000 1.073 133 L CA 1.964 56.803 54.840 -0.003 0.000 0.745 133 L CB -0.241 41.817 42.059 -0.003 0.000 0.894 133 L HN 0.099 nan 8.230 nan 0.000 0.432 134 N N -0.944 117.773 118.700 0.029 0.000 2.599 134 N HA 0.073 4.813 4.740 0.000 0.000 0.309 134 N C 0.714 176.296 175.510 0.119 0.000 1.743 134 N CA -0.027 53.061 53.050 0.063 0.000 0.918 134 N CB 0.495 39.024 38.487 0.070 0.000 1.339 134 N HN 0.254 nan 8.380 nan 0.000 0.493 135 E N 1.245 121.466 120.200 0.034 0.000 2.086 135 E HA -0.308 4.042 4.350 0.000 0.000 0.205 135 E C 1.172 177.781 176.600 0.014 0.000 1.027 135 E CA 1.678 58.090 56.400 0.020 0.000 0.830 135 E CB 0.279 29.941 29.700 -0.064 0.000 0.751 135 E HN 0.358 nan 8.360 nan 0.000 0.456 136 K N -0.405 119.889 120.400 -0.177 0.000 2.007 136 K HA -0.137 4.183 4.320 0.000 0.000 0.206 136 K C 2.164 178.895 176.600 0.218 0.000 1.047 136 K CA 1.249 57.458 56.287 -0.130 0.000 0.937 136 K CB -0.471 31.828 32.500 -0.336 0.000 0.718 136 K HN 0.164 nan 8.250 nan 0.000 0.438 137 F N 2.420 122.407 119.950 0.062 0.000 2.065 137 F HA -0.297 4.231 4.527 0.000 0.000 0.298 137 F C 1.795 177.727 175.800 0.220 0.000 1.112 137 F CA 1.319 59.400 58.000 0.135 0.000 1.212 137 F CB -0.285 38.754 39.000 0.065 0.000 0.975 137 F HN -0.153 nan 8.300 nan 0.000 0.476 138 L N 0.649 122.034 121.223 0.269 0.000 1.956 138 L HA -0.284 4.056 4.340 0.000 0.000 0.216 138 L C 2.524 179.444 176.870 0.084 0.000 1.073 138 L CA 2.488 57.415 54.840 0.146 0.000 0.762 138 L CB -1.947 40.239 42.059 0.211 0.000 0.889 138 L HN 0.375 nan 8.230 nan 0.000 0.433 139 H N -1.072 118.067 119.070 0.113 0.000 2.292 139 H HA -0.334 4.222 4.556 0.000 0.000 0.292 139 H C 2.137 177.507 175.328 0.070 0.000 1.100 139 H CA 2.441 58.562 56.048 0.123 0.000 1.238 139 H CB -0.541 29.384 29.762 0.273 0.000 1.355 139 H HN 0.268 nan 8.280 nan 0.000 0.484 140 F N -0.433 119.531 119.950 0.023 0.000 2.202 140 F HA -0.211 4.316 4.527 0.000 0.000 0.301 140 F C 2.270 177.951 175.800 -0.197 0.000 1.082 140 F CA 1.705 59.660 58.000 -0.075 0.000 1.313 140 F CB -0.286 38.705 39.000 -0.014 0.000 1.024 140 F HN 0.299 nan 8.300 nan 0.000 0.495 141 M N 0.403 119.827 119.600 -0.293 0.000 2.193 141 M HA 0.011 4.491 4.480 0.000 0.000 0.265 141 M C 2.212 178.323 176.300 -0.315 0.000 1.071 141 M CA 1.577 56.654 55.300 -0.372 0.000 1.140 141 M CB -0.428 31.946 32.600 -0.376 0.000 1.369 141 M HN -0.017 nan 8.290 nan 0.000 0.423 142 R N -1.281 119.074 120.500 -0.242 0.000 2.073 142 R HA -0.062 4.278 4.340 0.000 0.000 0.229 142 R C 2.064 178.215 176.300 -0.247 0.000 1.120 142 R CA 1.900 57.885 56.100 -0.191 0.000 0.967 142 R CB -0.686 29.541 30.300 -0.121 0.000 0.862 142 R HN 0.578 nan 8.270 nan 0.000 0.436 143 T N -4.011 110.322 114.554 -0.368 0.000 3.040 143 T HA 0.189 4.539 4.350 0.000 0.000 0.252 143 T C 1.528 176.024 174.700 -0.340 0.000 1.064 143 T CA 0.740 62.624 62.100 -0.360 0.000 1.110 143 T CB 0.756 69.318 68.868 -0.510 0.000 0.921 143 T HN 0.378 nan 8.240 nan 0.000 0.480 144 G N 1.180 109.690 108.800 -0.484 0.000 2.175 144 G HA2 -0.164 3.796 3.960 0.000 0.000 0.244 144 G HA3 -0.164 3.796 3.960 0.000 0.000 0.244 144 G C -0.133 174.541 174.900 -0.376 0.000 0.982 144 G CA 0.233 45.028 45.100 -0.508 0.000 0.641 144 G HN 0.664 nan 8.290 nan 0.000 0.527 145 L N 0.758 121.831 121.223 -0.250 0.000 2.334 145 L HA 0.557 4.897 4.340 0.000 0.000 0.273 145 L C -2.240 174.772 176.870 0.236 0.000 1.013 145 L CA -2.593 52.254 54.840 0.011 0.000 0.816 145 L CB 2.030 44.107 42.059 0.031 0.000 1.278 145 L HN -0.183 nan 8.230 nan 0.000 0.431 146 P HA -0.049 nan 4.420 nan 0.000 0.269 146 P C -1.241 176.355 177.300 0.493 0.000 1.209 146 P CA -0.038 63.367 63.100 0.509 0.000 0.776 146 P CB 0.253 32.169 31.700 0.359 0.000 0.876 147 Y N 3.047 123.572 120.300 0.375 0.000 2.465 147 Y HA 0.276 4.826 4.550 0.000 0.000 0.331 147 Y C -0.472 175.516 175.900 0.146 0.000 1.102 147 Y CA 0.176 58.365 58.100 0.148 0.000 1.358 147 Y CB 0.384 38.903 38.460 0.098 0.000 1.213 147 Y HN 0.041 nan 8.280 nan 0.000 0.525 148 V N 6.366 126.168 119.914 -0.187 0.000 2.417 148 V HA 0.309 4.429 4.120 0.000 0.000 0.291 148 V C -0.273 175.764 176.094 -0.096 0.000 1.024 148 V CA -0.642 61.639 62.300 -0.031 0.000 0.861 148 V CB 1.814 33.649 31.823 0.021 0.000 0.985 148 V HN 0.837 nan 8.190 nan 0.000 0.436 149 T N 6.712 121.269 114.554 0.006 0.000 2.770 149 T HA 0.585 4.935 4.350 0.000 0.000 0.283 149 T C -0.415 174.132 174.700 -0.254 0.000 0.988 149 T CA -0.255 61.820 62.100 -0.041 0.000 0.957 149 T CB 0.612 69.534 68.868 0.090 0.000 0.930 149 T HN 0.345 nan 8.240 nan 0.000 0.443 150 L N 4.002 125.030 121.223 -0.324 0.000 2.282 150 L HA 0.608 4.948 4.340 0.000 0.000 0.288 150 L C 0.232 176.836 176.870 -0.444 0.000 1.033 150 L CA -0.816 53.739 54.840 -0.475 0.000 0.807 150 L CB 1.014 42.708 42.059 -0.609 0.000 1.209 150 L HN 0.257 nan 8.230 nan 0.000 0.423 151 K N 3.300 123.459 120.400 -0.402 0.000 2.378 151 K HA 0.877 5.197 4.320 0.000 0.000 0.252 151 K C -1.714 174.889 176.600 0.006 0.000 0.931 151 K CA -0.352 55.829 56.287 -0.176 0.000 0.794 151 K CB 2.407 34.802 32.500 -0.175 0.000 1.181 151 K HN 0.707 nan 8.250 nan 0.000 0.425 152 A N 1.896 124.841 122.820 0.208 0.000 2.594 152 A HA 0.805 5.125 4.320 0.000 0.000 0.295 152 A C -1.739 175.957 177.584 0.188 0.000 1.071 152 A CA -0.534 51.626 52.037 0.205 0.000 0.685 152 A CB 1.641 20.728 19.000 0.146 0.000 1.285 152 A HN 0.712 nan 8.150 nan 0.000 0.405 153 A N 0.104 122.987 122.820 0.104 0.000 2.365 153 A HA 1.024 5.344 4.320 0.000 0.000 0.318 153 A C -0.117 177.505 177.584 0.064 0.000 1.091 153 A CA 0.105 52.213 52.037 0.118 0.000 0.763 153 A CB 1.266 20.316 19.000 0.084 0.000 1.248 153 A HN 2.676 nan 8.150 nan 0.000 0.442 154 A N 0.621 123.522 122.820 0.135 0.000 2.557 154 A HA 0.845 5.165 4.320 0.000 0.000 0.292 154 A C 0.124 177.825 177.584 0.195 0.000 1.139 154 A CA 0.147 52.263 52.037 0.131 0.000 0.665 154 A CB 0.216 19.261 19.000 0.075 0.000 1.285 154 A HN 2.189 nan 8.150 nan 0.000 0.433 155 S N -0.675 115.080 115.700 0.091 0.000 2.634 155 S HA 0.367 4.837 4.470 0.000 0.000 0.261 155 S C 0.972 175.529 174.600 -0.070 0.000 1.271 155 S CA 0.267 58.492 58.200 0.042 0.000 0.985 155 S CB 0.506 63.711 63.200 0.009 0.000 0.968 155 S HN 1.746 nan 8.310 nan 0.000 0.568 156 L N 0.699 121.848 121.223 -0.123 0.000 2.362 156 L HA 0.015 4.355 4.340 0.000 0.000 0.219 156 L C 1.425 178.089 176.870 -0.343 0.000 1.134 156 L CA 1.878 56.538 54.840 -0.299 0.000 0.807 156 L CB -0.840 41.123 42.059 -0.160 0.000 0.927 156 L HN 0.885 nan 8.230 nan 0.000 0.447 157 D N -1.915 118.364 120.400 -0.202 0.000 2.342 157 D HA 0.141 4.781 4.640 0.000 0.000 0.221 157 D C 1.340 177.554 176.300 -0.143 0.000 1.101 157 D CA 0.546 54.450 54.000 -0.159 0.000 0.837 157 D CB -0.103 40.642 40.800 -0.090 0.000 0.938 157 D HN 0.305 nan 8.370 nan 0.000 0.508 158 G N 0.864 109.555 108.800 -0.181 0.000 2.147 158 G HA2 -0.244 3.716 3.960 0.000 0.000 0.244 158 G HA3 -0.244 3.716 3.960 0.000 0.000 0.244 158 G C 0.061 174.931 174.900 -0.050 0.000 1.005 158 G CA -0.140 44.901 45.100 -0.099 0.000 0.713 158 G HN 0.268 nan 8.290 nan 0.000 0.515 159 K N 0.155 120.533 120.400 -0.036 0.000 2.118 159 K HA 0.635 4.955 4.320 0.000 0.000 0.254 159 K C 1.471 178.069 176.600 -0.003 0.000 0.961 159 K CA -0.561 55.716 56.287 -0.016 0.000 0.876 159 K CB 1.452 33.947 32.500 -0.009 0.000 1.077 159 K HN 0.506 nan 8.250 nan 0.000 0.440 160 I N -2.021 118.547 120.570 -0.003 0.000 4.025 160 I HA 0.439 4.609 4.170 0.000 0.000 0.336 160 I C 0.208 176.327 176.117 0.005 0.000 1.390 160 I CA -0.371 60.929 61.300 0.001 0.000 1.099 160 I CB 0.634 38.628 38.000 -0.009 0.000 1.049 160 I HN 0.385 nan 8.210 nan 0.000 0.394 161 A N 0.891 123.717 122.820 0.010 0.000 2.490 161 A HA 0.541 4.861 4.320 0.000 0.000 0.292 161 A C -0.024 177.572 177.584 0.020 0.000 1.047 161 A CA -0.037 52.007 52.037 0.011 0.000 0.632 161 A CB 0.236 19.236 19.000 -0.001 0.000 1.323 161 A HN 0.306 nan 8.150 nan 0.000 0.448 162 T N -1.222 113.347 114.554 0.025 0.000 2.771 162 T HA 0.473 4.823 4.350 0.000 0.000 0.290 162 T C 1.336 176.055 174.700 0.031 0.000 1.005 162 T CA 0.545 62.665 62.100 0.032 0.000 0.944 162 T CB 0.646 69.538 68.868 0.040 0.000 1.147 162 T HN 1.939 nan 8.240 nan 0.000 0.534 163 S N -1.093 114.632 115.700 0.041 0.000 2.607 163 S HA 0.005 4.475 4.470 0.000 0.000 0.224 163 S C 1.407 176.026 174.600 0.032 0.000 0.969 163 S CA 0.472 58.704 58.200 0.054 0.000 0.927 163 S CB -1.151 62.099 63.200 0.083 0.000 0.772 163 S HN 1.010 nan 8.310 nan 0.000 0.533 164 T N -3.679 110.888 114.554 0.022 0.000 3.129 164 T HA 0.584 4.934 4.350 0.000 0.000 0.267 164 T C 1.397 176.097 174.700 0.000 0.000 1.018 164 T CA 0.260 62.365 62.100 0.009 0.000 0.903 164 T CB 0.057 68.931 68.868 0.011 0.000 1.067 164 T HN 0.980 nan 8.240 nan 0.000 0.549 165 G N 1.465 110.266 108.800 0.002 0.000 2.179 165 G HA2 -0.255 3.705 3.960 0.000 0.000 0.260 165 G HA3 -0.255 3.705 3.960 0.000 0.000 0.260 165 G C -0.139 174.750 174.900 -0.019 0.000 0.977 165 G CA 0.082 45.177 45.100 -0.009 0.000 0.641 165 G HN 0.700 nan 8.290 nan 0.000 0.533 166 D N 0.914 121.307 120.400 -0.012 0.000 2.425 166 D HA 0.473 5.113 4.640 0.000 0.000 0.247 166 D C 1.109 177.395 176.300 -0.024 0.000 1.147 166 D CA 0.951 54.935 54.000 -0.027 0.000 0.879 166 D CB 0.715 41.516 40.800 0.001 0.000 1.179 166 D HN 0.655 nan 8.370 nan 0.000 0.456 167 S N 1.652 117.312 115.700 -0.066 0.000 3.022 167 S HA 0.139 4.609 4.470 0.000 0.000 0.247 167 S C 0.902 175.430 174.600 -0.121 0.000 0.845 167 S CA -0.690 57.480 58.200 -0.050 0.000 1.104 167 S CB 0.035 63.215 63.200 -0.034 0.000 1.228 167 S HN 0.417 nan 8.310 nan 0.000 0.532 168 K N 0.804 121.045 120.400 -0.265 0.000 2.103 168 K HA 0.001 4.321 4.320 0.000 0.000 0.207 168 K C 0.313 176.574 176.600 -0.565 0.000 1.048 168 K CA 1.511 57.446 56.287 -0.586 0.000 0.930 168 K CB -0.053 31.737 32.500 -1.184 0.000 0.716 168 K HN 0.599 nan 8.250 nan 0.000 0.444 169 W N 0.528 121.829 121.300 0.002 0.000 2.599 169 W HA 0.235 4.895 4.660 0.000 0.000 0.396 169 W C 0.841 177.366 176.519 0.010 0.000 0.944 169 W CA -0.765 56.582 57.345 0.004 0.000 2.042 169 W CB 0.042 29.504 29.460 0.004 0.000 1.184 169 W HN -0.064 nan 8.180 nan 0.000 0.604 170 I N 1.270 121.936 120.570 0.159 0.000 2.044 170 I HA -0.199 3.971 4.170 0.000 0.000 0.234 170 I C 1.530 177.724 176.117 0.128 0.000 1.031 170 I CA 2.071 63.447 61.300 0.128 0.000 1.305 170 I CB -1.689 36.361 38.000 0.082 0.000 1.026 170 I HN -0.154 nan 8.210 nan 0.000 0.392 171 T N -0.548 114.064 114.554 0.096 0.000 2.902 171 T HA 0.445 4.795 4.350 0.000 0.000 0.283 171 T C 0.264 175.007 174.700 0.072 0.000 1.009 171 T CA -0.675 61.477 62.100 0.086 0.000 1.051 171 T CB 1.905 70.801 68.868 0.047 0.000 0.999 171 T HN 0.388 nan 8.240 nan 0.000 0.474 172 S N 1.248 116.992 115.700 0.073 0.000 2.589 172 S HA 0.106 4.576 4.470 0.000 0.000 0.265 172 S C 1.191 175.810 174.600 0.031 0.000 1.342 172 S CA -0.538 57.702 58.200 0.066 0.000 1.005 172 S CB 0.444 63.681 63.200 0.062 0.000 0.909 172 S HN 0.766 nan 8.310 nan 0.000 0.555 173 E N 1.274 121.496 120.200 0.036 0.000 2.171 173 E HA -0.187 4.164 4.350 0.000 0.000 0.197 173 E C 2.237 178.834 176.600 -0.005 0.000 0.997 173 E CA 1.600 58.008 56.400 0.014 0.000 0.810 173 E CB -0.843 28.871 29.700 0.023 0.000 0.738 173 E HN 0.818 nan 8.360 nan 0.000 0.467 174 A N 0.725 123.550 122.820 0.008 0.000 1.972 174 A HA -0.064 4.256 4.320 0.000 0.000 0.219 174 A C 2.364 179.942 177.584 -0.010 0.000 1.169 174 A CA 1.903 53.945 52.037 0.008 0.000 0.635 174 A CB -0.420 18.598 19.000 0.030 0.000 0.810 174 A HN 0.300 nan 8.150 nan 0.000 0.446 175 A N 0.052 122.850 122.820 -0.038 0.000 1.854 175 A HA -0.090 4.230 4.320 0.000 0.000 0.214 175 A C 2.196 179.580 177.584 -0.333 0.000 1.192 175 A CA 1.384 53.312 52.037 -0.182 0.000 0.611 175 A CB -0.452 18.432 19.000 -0.194 0.000 0.832 175 A HN 0.513 nan 8.150 nan 0.000 0.442 176 R N -0.747 119.628 120.500 -0.210 0.000 2.091 176 R HA -0.163 4.177 4.340 0.000 0.000 0.238 176 R C 2.505 178.743 176.300 -0.104 0.000 1.136 176 R CA 1.499 57.506 56.100 -0.156 0.000 0.959 176 R CB -0.323 29.927 30.300 -0.082 0.000 0.856 176 R HN 0.550 nan 8.270 nan 0.000 0.437 177 Q N 0.915 120.669 119.800 -0.076 0.000 2.084 177 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 177 Q C 1.693 177.659 176.000 -0.058 0.000 0.978 177 Q CA 1.633 57.406 55.803 -0.051 0.000 0.844 177 Q CB -0.246 28.472 28.738 -0.033 0.000 0.898 177 Q HN 0.356 nan 8.270 nan 0.000 0.426 178 D N -0.543 119.825 120.400 -0.053 0.000 2.144 178 D HA -0.091 4.549 4.640 0.000 0.000 0.200 178 D C 1.559 177.844 176.300 -0.025 0.000 0.978 178 D CA 1.082 55.068 54.000 -0.024 0.000 0.833 178 D CB 0.231 41.094 40.800 0.106 0.000 0.961 178 D HN 0.254 nan 8.370 nan 0.000 0.470 179 A N 0.824 123.634 122.820 -0.015 0.000 1.972 179 A HA -0.182 4.138 4.320 0.000 0.000 0.219 179 A C 2.165 179.804 177.584 0.092 0.000 1.169 179 A CA 1.068 53.198 52.037 0.155 0.000 0.635 179 A CB -0.452 18.569 19.000 0.035 0.000 0.810 179 A HN 0.213 nan 8.150 nan 0.000 0.446 180 Q N -0.122 119.670 119.800 -0.013 0.000 2.181 180 Q HA -0.274 4.066 4.340 0.000 0.000 0.205 180 Q C 2.297 178.226 176.000 -0.118 0.000 0.980 180 Q CA 1.942 57.718 55.803 -0.045 0.000 0.862 180 Q CB -0.421 28.290 28.738 -0.046 0.000 0.905 180 Q HN 1.029 nan 8.270 nan 0.000 0.429 181 Q N -0.671 119.012 119.800 -0.194 0.000 2.045 181 Q HA -0.213 4.127 4.340 0.000 0.000 0.206 181 Q C 1.647 177.487 176.000 -0.267 0.000 0.991 181 Q CA 1.969 57.609 55.803 -0.271 0.000 0.851 181 Q CB -0.989 27.503 28.738 -0.411 0.000 0.911 181 Q HN 0.442 nan 8.270 nan 0.000 0.418 182 Y N 0.759 120.942 120.300 -0.195 0.000 2.556 182 Y HA -0.083 4.467 4.550 0.000 0.000 0.290 182 Y C 2.013 177.627 175.900 -0.478 0.000 1.149 182 Y CA 0.636 58.532 58.100 -0.340 0.000 1.329 182 Y CB -0.001 38.088 38.460 -0.619 0.000 0.975 182 Y HN 0.124 nan 8.280 nan 0.000 0.561 183 R N 0.146 120.480 120.500 -0.276 0.000 2.313 183 R HA -0.042 4.298 4.340 0.000 0.000 0.199 183 R C 1.641 177.906 176.300 -0.058 0.000 0.958 183 R CA 0.564 56.564 56.100 -0.167 0.000 1.047 183 R CB 0.067 30.322 30.300 -0.076 0.000 0.955 183 R HN 0.251 nan 8.270 nan 0.000 0.481 184 K N 0.087 120.454 120.400 -0.055 0.000 2.402 184 K HA 0.023 4.344 4.320 0.000 0.000 0.203 184 K C 0.864 177.436 176.600 -0.047 0.000 1.077 184 K CA 0.427 56.685 56.287 -0.047 0.000 1.051 184 K CB 0.869 33.331 32.500 -0.064 0.000 0.907 184 K HN 0.019 nan 8.250 nan 0.000 0.554 185 T N -1.597 112.937 114.554 -0.034 0.000 3.134 185 T HA 0.235 4.585 4.350 0.000 0.000 0.260 185 T C -0.009 174.538 174.700 -0.256 0.000 1.027 185 T CA -0.503 61.526 62.100 -0.119 0.000 0.913 185 T CB -0.137 68.657 68.868 -0.123 0.000 1.046 185 T HN 0.007 nan 8.240 nan 0.000 0.553 186 H N 0.783 119.832 119.070 -0.034 0.000 2.717 186 H HA 0.346 4.902 4.556 0.000 0.000 0.366 186 H C 0.275 175.593 175.328 -0.017 0.000 1.132 186 H CA -0.627 55.422 56.048 0.002 0.000 1.180 186 H CB 2.218 32.008 29.762 0.047 0.000 1.678 186 H HN 0.138 nan 8.280 nan 0.000 0.537 187 Q N 0.978 120.831 119.800 0.088 0.000 2.297 187 Q HA 0.010 4.350 4.340 0.000 0.000 0.204 187 Q C 0.137 176.127 176.000 -0.015 0.000 0.962 187 Q CA 0.713 56.520 55.803 0.007 0.000 0.879 187 Q CB 0.431 29.154 28.738 -0.025 0.000 0.947 187 Q HN 0.531 nan 8.270 nan 0.000 0.462 188 S N -0.482 115.246 115.700 0.046 0.000 2.564 188 S HA 0.605 5.075 4.470 0.000 0.000 0.274 188 S C -0.870 173.763 174.600 0.056 0.000 1.124 188 S CA -1.017 57.178 58.200 -0.008 0.000 0.869 188 S CB 1.834 65.006 63.200 -0.048 0.000 1.105 188 S HN 0.021 nan 8.310 nan 0.000 0.472 189 I N 2.315 122.902 120.570 0.027 0.000 2.406 189 I HA 0.595 4.765 4.170 0.000 0.000 0.290 189 I C -0.962 175.167 176.117 0.020 0.000 0.999 189 I CA -0.818 60.523 61.300 0.068 0.000 1.124 189 I CB 1.195 39.250 38.000 0.091 0.000 1.289 189 I HN 0.735 nan 8.210 nan 0.000 0.441 190 L N 7.603 128.818 121.223 -0.014 0.000 2.386 190 L HA 0.867 5.207 4.340 0.000 0.000 0.271 190 L C -1.051 175.785 176.870 -0.057 0.000 0.993 190 L CA -0.531 54.303 54.840 -0.011 0.000 0.819 190 L CB 1.925 43.991 42.059 0.011 0.000 1.294 190 L HN 0.430 nan 8.230 nan 0.000 0.414 191 V N 2.983 122.887 119.914 -0.016 0.000 3.216 191 V HA 0.881 5.001 4.120 0.000 0.000 0.302 191 V C 0.058 176.151 176.094 -0.001 0.000 1.286 191 V CA 0.006 62.277 62.300 -0.047 0.000 1.048 191 V CB 2.332 34.122 31.823 -0.054 0.000 1.081 191 V HN 0.992 nan 8.190 nan 0.000 0.442 192 G N 0.703 109.488 108.800 -0.024 0.000 2.547 192 G HA2 0.453 4.413 3.960 0.000 0.000 0.291 192 G HA3 0.453 4.413 3.960 0.000 0.000 0.291 192 G C 0.939 175.843 174.900 0.007 0.000 1.211 192 G CA 0.276 45.379 45.100 0.004 0.000 0.950 192 G HN 1.068 nan 8.290 nan 0.000 0.504 193 V N 0.832 120.757 119.914 0.019 0.000 2.515 193 V HA -0.055 4.065 4.120 0.000 0.000 0.250 193 V C 3.018 179.110 176.094 -0.003 0.000 1.058 193 V CA 1.971 64.281 62.300 0.015 0.000 1.064 193 V CB -1.350 30.486 31.823 0.021 0.000 0.675 193 V HN 0.798 nan 8.190 nan 0.000 0.461 194 G N 0.173 108.967 108.800 -0.011 0.000 2.469 194 G HA2 -0.277 3.683 3.960 0.000 0.000 0.219 194 G HA3 -0.277 3.683 3.960 0.000 0.000 0.219 194 G C 1.639 176.522 174.900 -0.028 0.000 1.150 194 G CA 1.740 46.827 45.100 -0.021 0.000 0.763 194 G HN 0.458 nan 8.290 nan 0.000 0.561 195 T N 0.673 115.205 114.554 -0.036 0.000 2.622 195 T HA -0.146 4.204 4.350 0.000 0.000 0.266 195 T C 2.591 177.273 174.700 -0.030 0.000 1.047 195 T CA 1.524 63.599 62.100 -0.041 0.000 1.159 195 T CB -0.383 68.454 68.868 -0.052 0.000 0.863 195 T HN 0.066 nan 8.240 nan 0.000 0.422 196 V N 1.507 121.409 119.914 -0.021 0.000 2.332 196 V HA -0.214 3.906 4.120 0.000 0.000 0.248 196 V C 2.351 178.433 176.094 -0.021 0.000 1.055 196 V CA 1.745 64.035 62.300 -0.017 0.000 1.038 196 V CB -0.544 31.275 31.823 -0.007 0.000 0.651 196 V HN 0.501 nan 8.190 nan 0.000 0.450 197 K N 0.140 120.529 120.400 -0.019 0.000 2.211 197 K HA -0.018 4.302 4.320 0.000 0.000 0.203 197 K C 2.175 178.760 176.600 -0.024 0.000 1.050 197 K CA 1.294 57.569 56.287 -0.020 0.000 0.945 197 K CB -0.275 32.215 32.500 -0.017 0.000 0.732 197 K HN 0.508 nan 8.250 nan 0.000 0.451 198 A N 1.430 124.234 122.820 -0.028 0.000 1.887 198 A HA -0.081 4.239 4.320 0.000 0.000 0.212 198 A C 1.359 178.921 177.584 -0.037 0.000 1.198 198 A CA 1.259 53.276 52.037 -0.032 0.000 0.628 198 A CB 0.091 19.070 19.000 -0.035 0.000 0.847 198 A HN 0.128 nan 8.150 nan 0.000 0.449 199 D N -1.805 118.573 120.400 -0.037 0.000 2.454 199 D HA 0.020 4.660 4.640 0.000 0.000 0.219 199 D C -0.006 176.274 176.300 -0.033 0.000 1.081 199 D CA 0.526 54.502 54.000 -0.039 0.000 0.867 199 D CB -0.168 40.607 40.800 -0.042 0.000 1.054 199 D HN 0.338 nan 8.370 nan 0.000 0.500 200 N N 1.540 120.223 118.700 -0.028 0.000 2.714 200 N HA -0.104 4.636 4.740 0.000 0.000 0.253 200 N C -2.532 172.965 175.510 -0.022 0.000 1.024 200 N CA 0.180 53.216 53.050 -0.025 0.000 0.726 200 N CB -0.709 37.762 38.487 -0.026 0.000 0.908 200 N HN 0.144 nan 8.380 nan 0.000 0.542 201 P HA 0.126 nan 4.420 nan 0.000 0.273 201 P C 0.427 177.722 177.300 -0.009 0.000 1.250 201 P CA 0.051 63.142 63.100 -0.015 0.000 0.793 201 P CB 0.899 32.591 31.700 -0.014 0.000 1.011 202 S N -0.250 115.447 115.700 -0.005 0.000 2.497 202 S HA 0.051 4.521 4.470 0.000 0.000 0.218 202 S C 1.251 175.853 174.600 0.003 0.000 1.023 202 S CA -0.022 58.177 58.200 -0.002 0.000 0.913 202 S CB -0.887 62.312 63.200 -0.002 0.000 0.800 202 S HN 0.402 nan 8.310 nan 0.000 0.505 203 L N 1.818 123.046 121.223 0.008 0.000 3.976 203 L HA -0.165 4.175 4.340 0.000 0.000 0.418 203 L C 0.196 177.075 176.870 0.016 0.000 1.177 203 L CA 0.603 55.454 54.840 0.019 0.000 0.968 203 L CB -2.888 39.181 42.059 0.017 0.000 1.933 203 L HN 0.660 nan 8.230 nan 0.000 0.976 204 T N -4.005 110.554 114.554 0.007 0.000 2.929 204 T HA 0.469 4.819 4.350 0.000 0.000 0.284 204 T C 0.158 174.857 174.700 -0.002 0.000 1.014 204 T CA -0.699 61.401 62.100 -0.000 0.000 1.051 204 T CB 2.196 71.062 68.868 -0.004 0.000 1.028 204 T HN 0.205 nan 8.240 nan 0.000 0.485 205 C N 3.127 122.421 119.300 -0.010 0.000 2.416 205 C HA 0.329 4.789 4.460 0.000 0.000 0.355 205 C C 1.852 176.831 174.990 -0.019 0.000 1.211 205 C CA -0.643 58.364 59.018 -0.018 0.000 1.699 205 C CB -1.507 26.217 27.740 -0.027 0.000 2.310 205 C HN 0.997 nan 8.230 nan 0.000 0.539 206 R N 3.306 123.796 120.500 -0.018 0.000 2.236 206 R HA 0.091 4.431 4.340 0.000 0.000 0.208 206 R C 0.424 176.711 176.300 -0.022 0.000 1.036 206 R CA 0.335 56.424 56.100 -0.017 0.000 1.001 206 R CB -0.091 30.201 30.300 -0.015 0.000 0.896 206 R HN 0.669 nan 8.270 nan 0.000 0.464 207 L N 3.276 124.482 121.223 -0.029 0.000 2.667 207 L HA 0.008 4.348 4.340 0.000 0.000 0.278 207 L C -1.732 175.121 176.870 -0.029 0.000 1.217 207 L CA -1.023 53.797 54.840 -0.033 0.000 0.935 207 L CB 0.005 42.038 42.059 -0.044 0.000 1.193 207 L HN -0.221 nan 8.230 nan 0.000 0.493 208 P HA -0.025 nan 4.420 nan 0.000 0.271 208 P C 0.048 177.334 177.300 -0.023 0.000 1.601 208 P CA 0.803 63.890 63.100 -0.022 0.000 0.856 208 P CB -0.152 31.537 31.700 -0.019 0.000 1.820 209 N N -0.507 118.176 118.700 -0.027 0.000 2.423 209 N HA 0.077 4.817 4.740 0.000 0.000 0.262 209 N C -0.689 174.802 175.510 -0.031 0.000 1.467 209 N CA -0.137 52.896 53.050 -0.029 0.000 0.847 209 N CB 0.750 39.218 38.487 -0.033 0.000 1.394 209 N HN -0.118 nan 8.380 nan 0.000 0.495 210 V N -1.522 118.374 119.914 -0.029 0.000 2.732 210 V HA 0.752 4.872 4.120 0.000 0.000 0.310 210 V C 0.227 176.304 176.094 -0.028 0.000 1.053 210 V CA -0.198 62.083 62.300 -0.031 0.000 0.957 210 V CB 1.550 33.354 31.823 -0.031 0.000 1.018 210 V HN 0.065 nan 8.190 nan 0.000 0.452 211 T N 2.167 116.702 114.554 -0.032 0.000 4.519 211 T HA 0.382 4.732 4.350 0.000 0.000 0.261 211 T C -0.368 174.308 174.700 -0.040 0.000 0.931 211 T CA -0.239 61.843 62.100 -0.029 0.000 1.158 211 T CB -0.355 68.499 68.868 -0.025 0.000 0.926 211 T HN 0.894 nan 8.240 nan 0.000 0.504 212 K N 2.155 122.528 120.400 -0.044 0.000 2.498 212 K HA 0.074 4.394 4.320 0.000 0.000 0.229 212 K C -0.785 175.781 176.600 -0.057 0.000 1.647 212 K CA -0.104 56.148 56.287 -0.058 0.000 0.752 212 K CB -0.117 32.335 32.500 -0.079 0.000 1.381 212 K HN 0.030 nan 8.250 nan 0.000 0.415 213 Q N 2.822 122.594 119.800 -0.047 0.000 2.283 213 Q HA 0.097 4.437 4.340 0.000 0.000 0.301 213 Q C -1.903 174.058 176.000 -0.064 0.000 1.063 213 Q CA -0.782 54.993 55.803 -0.046 0.000 0.952 213 Q CB 0.174 28.891 28.738 -0.035 0.000 1.166 213 Q HN 0.412 nan 8.270 nan 0.000 0.381 214 P HA 0.025 nan 4.420 nan 0.000 0.270 214 P C -0.322 176.896 177.300 -0.138 0.000 1.223 214 P CA -0.221 62.830 63.100 -0.081 0.000 0.785 214 P CB 0.619 32.299 31.700 -0.033 0.000 0.923 215 V N 3.320 123.093 119.914 -0.234 0.000 2.572 215 V HA 0.077 4.197 4.120 0.000 0.000 0.291 215 V C 1.156 177.085 176.094 -0.275 0.000 1.039 215 V CA 0.023 62.070 62.300 -0.422 0.000 1.055 215 V CB -0.206 31.088 31.823 -0.882 0.000 0.969 215 V HN 0.463 nan 8.190 nan 0.000 0.482 216 R N 3.784 124.152 120.500 -0.220 0.000 2.230 216 R HA 0.486 4.826 4.340 0.000 0.000 0.337 216 R C -0.861 175.430 176.300 -0.014 0.000 1.063 216 R CA -0.338 55.715 56.100 -0.078 0.000 0.935 216 R CB 0.861 31.143 30.300 -0.031 0.000 1.121 216 R HN 0.528 nan 8.270 nan 0.000 0.486 217 V N 4.774 124.710 119.914 0.037 0.000 2.567 217 V HA 0.371 4.491 4.120 0.000 0.000 0.289 217 V C 0.301 176.503 176.094 0.180 0.000 1.049 217 V CA -0.570 61.843 62.300 0.188 0.000 0.969 217 V CB 1.386 33.342 31.823 0.221 0.000 0.995 217 V HN 0.570 nan 8.190 nan 0.000 0.471 218 I N 5.230 125.956 120.570 0.260 0.000 2.466 218 I HA 0.418 4.588 4.170 0.000 0.000 0.289 218 I C -0.443 175.824 176.117 0.249 0.000 1.026 218 I CA -0.534 60.882 61.300 0.193 0.000 1.078 218 I CB 1.851 39.942 38.000 0.152 0.000 1.249 218 I HN 0.403 nan 8.210 nan 0.000 0.429 219 L N 5.367 126.689 121.223 0.165 0.000 2.255 219 L HA 0.356 4.696 4.340 0.000 0.000 0.289 219 L C -0.270 176.672 176.870 0.120 0.000 1.046 219 L CA -0.088 54.845 54.840 0.155 0.000 0.816 219 L CB 0.721 42.827 42.059 0.078 0.000 1.197 219 L HN 0.489 nan 8.230 nan 0.000 0.427 220 D N 1.928 122.412 120.400 0.141 0.000 2.441 220 D HA 0.137 4.777 4.640 0.000 0.000 0.287 220 D C 1.093 177.445 176.300 0.086 0.000 1.198 220 D CA -0.313 53.743 54.000 0.094 0.000 0.894 220 D CB 1.106 41.961 40.800 0.090 0.000 1.070 220 D HN 0.395 nan 8.370 nan 0.000 0.499 221 T N 0.570 115.165 114.554 0.068 0.000 2.624 221 T HA -0.158 4.192 4.350 0.000 0.000 0.266 221 T C 1.623 176.352 174.700 0.048 0.000 1.050 221 T CA 1.304 63.437 62.100 0.056 0.000 1.163 221 T CB 0.129 69.017 68.868 0.034 0.000 0.861 221 T HN 0.262 nan 8.240 nan 0.000 0.443 222 V N 0.769 120.705 119.914 0.036 0.000 3.621 222 V HA 0.354 4.475 4.120 0.000 0.000 0.285 222 V C 0.972 177.082 176.094 0.027 0.000 1.346 222 V CA 0.087 62.403 62.300 0.028 0.000 1.104 222 V CB -0.447 31.387 31.823 0.018 0.000 0.913 222 V HN 0.534 nan 8.190 nan 0.000 0.432 223 L N 1.176 122.420 121.223 0.035 0.000 3.608 223 L HA -0.214 4.126 4.340 0.000 0.000 0.422 223 L C 1.381 178.262 176.870 0.018 0.000 1.260 223 L CA 0.549 55.407 54.840 0.031 0.000 0.889 223 L CB -1.109 40.966 42.059 0.027 0.000 1.821 223 L HN 0.600 nan 8.230 nan 0.000 0.884 224 S N -1.461 114.248 115.700 0.016 0.000 2.575 224 S HA 0.154 4.624 4.470 0.000 0.000 0.215 224 S C 0.805 175.406 174.600 0.000 0.000 0.966 224 S CA -0.225 57.978 58.200 0.006 0.000 0.911 224 S CB 0.154 63.357 63.200 0.005 0.000 0.780 224 S HN 0.496 nan 8.310 nan 0.000 0.514 225 I N 3.063 123.635 120.570 0.004 0.000 2.826 225 I HA 0.094 4.264 4.170 0.000 0.000 0.295 225 I C -2.529 173.574 176.117 -0.023 0.000 1.213 225 I CA -1.758 59.539 61.300 -0.005 0.000 1.436 225 I CB 0.714 38.716 38.000 0.003 0.000 1.348 225 I HN 0.049 nan 8.210 nan 0.000 0.570 226 P HA 0.069 nan 4.420 nan 0.000 0.271 226 P C -0.178 177.079 177.300 -0.072 0.000 1.233 226 P CA 0.025 63.100 63.100 -0.042 0.000 0.764 226 P CB 0.602 32.280 31.700 -0.036 0.000 0.825 227 E N 2.080 122.230 120.200 -0.085 0.000 2.267 227 E HA -0.218 4.132 4.350 0.000 0.000 0.197 227 E C 0.852 177.328 176.600 -0.206 0.000 0.998 227 E CA 1.344 57.651 56.400 -0.154 0.000 0.830 227 E CB -0.057 29.570 29.700 -0.123 0.000 0.751 227 E HN 0.634 nan 8.360 nan 0.000 0.491 228 D N 0.265 120.592 120.400 -0.122 0.000 2.349 228 D HA 0.042 4.682 4.640 0.000 0.000 0.215 228 D C 0.420 176.667 176.300 -0.089 0.000 1.016 228 D CA 0.097 54.036 54.000 -0.101 0.000 0.870 228 D CB -0.082 40.690 40.800 -0.047 0.000 0.917 228 D HN 0.036 nan 8.370 nan 0.000 0.524 229 A N 0.944 123.711 122.820 -0.088 0.000 2.565 229 A HA -0.007 4.313 4.320 0.000 0.000 0.237 229 A C 1.292 178.841 177.584 -0.058 0.000 1.053 229 A CA -0.008 51.992 52.037 -0.062 0.000 0.755 229 A CB 0.184 19.152 19.000 -0.053 0.000 0.980 229 A HN 0.175 nan 8.150 nan 0.000 0.506 230 K N 1.841 122.221 120.400 -0.033 0.000 2.127 230 K HA -0.156 4.164 4.320 0.000 0.000 0.208 230 K C 1.506 178.098 176.600 -0.014 0.000 1.047 230 K CA 1.522 57.798 56.287 -0.018 0.000 0.927 230 K CB -0.340 32.154 32.500 -0.010 0.000 0.716 230 K HN 0.483 nan 8.250 nan 0.000 0.450 231 V N 1.062 120.966 119.914 -0.016 0.000 3.186 231 V HA -0.161 3.959 4.120 0.000 0.000 0.270 231 V C 1.434 177.527 176.094 -0.003 0.000 1.149 231 V CA 1.439 63.738 62.300 -0.002 0.000 1.160 231 V CB -0.301 31.524 31.823 0.005 0.000 0.758 231 V HN 0.280 nan 8.190 nan 0.000 0.516 232 I N -2.868 117.676 120.570 -0.042 0.000 3.812 232 I HA -0.006 4.164 4.170 0.000 0.000 0.292 232 I C 1.996 178.076 176.117 -0.062 0.000 1.206 232 I CA 0.532 61.781 61.300 -0.085 0.000 1.370 232 I CB 0.263 38.127 38.000 -0.226 0.000 1.328 232 I HN 0.247 nan 8.210 nan 0.000 0.453 233 C N 1.030 120.295 119.300 -0.058 0.000 2.524 233 C HA -0.022 4.438 4.460 0.000 0.000 0.284 233 C C 2.385 177.422 174.990 0.077 0.000 1.346 233 C CA 0.526 59.569 59.018 0.041 0.000 1.739 233 C CB -0.746 26.999 27.740 0.008 0.000 2.119 233 C HN 0.604 nan 8.230 nan 0.000 0.501 234 D N 0.533 120.957 120.400 0.040 0.000 2.354 234 D HA -0.178 4.462 4.640 0.000 0.000 0.216 234 D C 0.929 177.259 176.300 0.050 0.000 0.970 234 D CA 0.827 54.851 54.000 0.040 0.000 0.905 234 D CB -0.846 39.967 40.800 0.021 0.000 0.903 234 D HN 0.289 nan 8.370 nan 0.000 0.508 235 Q N -0.550 119.290 119.800 0.066 0.000 2.368 235 Q HA -0.200 4.140 4.340 0.000 0.000 0.352 235 Q C 1.038 177.067 176.000 0.048 0.000 1.301 235 Q CA 0.328 56.175 55.803 0.072 0.000 1.059 235 Q CB -1.690 27.106 28.738 0.097 0.000 1.281 235 Q HN 0.607 nan 8.270 nan 0.000 0.406 236 I N -1.987 118.603 120.570 0.034 0.000 2.867 236 I HA 0.064 4.234 4.170 0.000 0.000 0.265 236 I C 1.048 177.173 176.117 0.014 0.000 1.162 236 I CA 0.891 62.203 61.300 0.021 0.000 1.471 236 I CB 0.303 38.310 38.000 0.012 0.000 1.123 236 I HN 0.308 nan 8.210 nan 0.000 0.440 237 A N 0.083 122.911 122.820 0.014 0.000 2.564 237 A HA 0.695 5.015 4.320 0.000 0.000 0.288 237 A C -2.649 174.940 177.584 0.007 0.000 1.164 237 A CA -1.230 50.807 52.037 -0.000 0.000 0.712 237 A CB 0.413 19.401 19.000 -0.020 0.000 1.303 237 A HN -0.191 nan 8.150 nan 0.000 0.418 238 P HA 0.378 nan 4.420 nan 0.000 0.271 238 P C -0.779 176.486 177.300 -0.060 0.000 1.216 238 P CA 0.465 63.551 63.100 -0.023 0.000 0.771 238 P CB 0.841 32.468 31.700 -0.123 0.000 0.864 239 T N 3.644 118.253 114.554 0.092 0.000 2.890 239 T HA 0.357 4.707 4.350 0.000 0.000 0.295 239 T C -1.240 173.719 174.700 0.432 0.000 0.993 239 T CA -0.326 61.862 62.100 0.147 0.000 0.979 239 T CB 0.294 69.237 68.868 0.126 0.000 0.967 239 T HN 0.217 nan 8.240 nan 0.000 0.441 240 W N 3.438 124.823 121.300 0.141 0.000 2.529 240 W HA 0.673 5.333 4.660 0.000 0.000 0.321 240 W C -0.482 176.131 176.519 0.157 0.000 1.047 240 W CA -1.688 55.765 57.345 0.180 0.000 1.216 240 W CB 0.409 29.989 29.460 0.200 0.000 1.357 240 W HN 0.428 nan 8.180 nan 0.000 0.489 241 I N 3.269 124.026 120.570 0.313 0.000 2.433 241 I HA 0.346 4.517 4.170 0.000 0.000 0.292 241 I C -1.019 175.175 176.117 0.128 0.000 1.001 241 I CA -0.984 60.458 61.300 0.235 0.000 1.119 241 I CB 1.375 39.467 38.000 0.153 0.000 1.289 241 I HN 0.043 nan 8.210 nan 0.000 0.438 242 F N 4.362 124.421 119.950 0.181 0.000 2.332 242 F HA 0.378 4.905 4.527 0.000 0.000 0.368 242 F C 0.798 176.661 175.800 0.104 0.000 1.110 242 F CA -0.406 57.686 58.000 0.154 0.000 1.087 242 F CB 1.419 40.475 39.000 0.093 0.000 1.235 242 F HN 0.419 nan 8.300 nan 0.000 0.470 243 T N -1.714 112.961 114.554 0.202 0.000 2.804 243 T HA 0.828 5.178 4.350 0.000 0.000 0.272 243 T C 0.210 174.981 174.700 0.118 0.000 0.986 243 T CA -0.567 61.614 62.100 0.135 0.000 0.999 243 T CB 1.763 70.680 68.868 0.081 0.000 1.307 243 T HN 0.415 nan 8.240 nan 0.000 0.586 244 T N -3.034 111.567 114.554 0.078 0.000 2.762 244 T HA 0.685 5.035 4.350 0.000 0.000 0.272 244 T C 1.354 176.078 174.700 0.040 0.000 0.982 244 T CA -0.367 61.769 62.100 0.061 0.000 1.013 244 T CB 0.732 69.630 68.868 0.049 0.000 1.309 244 T HN 0.870 nan 8.240 nan 0.000 0.572 245 A N -0.497 122.341 122.820 0.030 0.000 2.239 245 A HA 0.159 4.479 4.320 0.000 0.000 0.209 245 A C 2.076 179.670 177.584 0.017 0.000 1.171 245 A CA 0.239 52.287 52.037 0.019 0.000 0.768 245 A CB -0.792 18.218 19.000 0.015 0.000 0.790 245 A HN 0.716 nan 8.150 nan 0.000 0.478 246 R N -0.404 120.109 120.500 0.021 0.000 2.310 246 R HA 0.238 4.578 4.340 0.000 0.000 0.202 246 R C 0.788 177.098 176.300 0.017 0.000 0.933 246 R CA 0.361 56.471 56.100 0.017 0.000 1.054 246 R CB -0.043 30.268 30.300 0.018 0.000 0.985 246 R HN 0.482 nan 8.270 nan 0.000 0.489 247 A N 1.323 124.155 122.820 0.020 0.000 2.386 247 A HA 0.016 4.336 4.320 0.000 0.000 0.248 247 A C -0.555 177.036 177.584 0.012 0.000 1.082 247 A CA -0.294 51.754 52.037 0.018 0.000 0.789 247 A CB 0.304 19.316 19.000 0.020 0.000 1.025 247 A HN 0.162 nan 8.150 nan 0.000 0.490 248 D N 0.079 120.486 120.400 0.011 0.000 2.317 248 D HA 0.198 4.838 4.640 0.000 0.000 0.252 248 D C 1.142 177.446 176.300 0.007 0.000 1.174 248 D CA 0.146 54.151 54.000 0.008 0.000 0.866 248 D CB 0.705 41.511 40.800 0.009 0.000 1.127 248 D HN 0.655 nan 8.370 nan 0.000 0.467 249 E N 2.700 122.902 120.200 0.004 0.000 2.033 249 E HA -0.277 4.073 4.350 0.000 0.000 0.199 249 E C 1.181 177.783 176.600 0.004 0.000 1.011 249 E CA 1.218 57.619 56.400 0.001 0.000 0.815 249 E CB 0.177 29.877 29.700 -0.001 0.000 0.755 249 E HN 0.534 nan 8.360 nan 0.000 0.451 250 E N 0.621 120.825 120.200 0.008 0.000 2.130 250 E HA -0.249 4.101 4.350 0.000 0.000 0.196 250 E C 1.990 178.603 176.600 0.021 0.000 0.998 250 E CA 1.155 57.563 56.400 0.013 0.000 0.806 250 E CB -0.272 29.437 29.700 0.014 0.000 0.738 250 E HN 0.301 nan 8.360 nan 0.000 0.459 251 K N 1.167 121.578 120.400 0.020 0.000 2.026 251 K HA -0.150 4.170 4.320 0.000 0.000 0.208 251 K C 2.009 178.626 176.600 0.028 0.000 1.048 251 K CA 1.391 57.693 56.287 0.025 0.000 0.929 251 K CB 0.066 32.576 32.500 0.015 0.000 0.713 251 K HN -0.010 nan 8.250 nan 0.000 0.439 252 K N 0.646 121.056 120.400 0.016 0.000 2.103 252 K HA -0.214 4.106 4.320 0.000 0.000 0.207 252 K C 2.183 178.794 176.600 0.018 0.000 1.048 252 K CA 1.415 57.708 56.287 0.010 0.000 0.930 252 K CB -0.154 32.341 32.500 -0.008 0.000 0.716 252 K HN 0.138 nan 8.250 nan 0.000 0.444 253 K N 1.430 121.842 120.400 0.019 0.000 2.025 253 K HA -0.091 4.229 4.320 0.000 0.000 0.207 253 K C 2.283 178.917 176.600 0.057 0.000 1.049 253 K CA 1.101 57.401 56.287 0.022 0.000 0.933 253 K CB 0.084 32.592 32.500 0.014 0.000 0.714 253 K HN 0.053 nan 8.250 nan 0.000 0.438 254 R N 0.359 120.907 120.500 0.079 0.000 2.081 254 R HA -0.115 4.226 4.340 0.000 0.000 0.235 254 R C 2.350 178.811 176.300 0.267 0.000 1.131 254 R CA 1.368 57.557 56.100 0.149 0.000 0.960 254 R CB -0.344 30.038 30.300 0.137 0.000 0.856 254 R HN 0.252 nan 8.270 nan 0.000 0.436 255 L N -0.225 121.102 121.223 0.173 0.000 2.044 255 L HA -0.083 4.257 4.340 0.000 0.000 0.205 255 L C 2.403 179.405 176.870 0.220 0.000 1.075 255 L CA 0.967 55.914 54.840 0.178 0.000 0.747 255 L CB -0.508 41.580 42.059 0.048 0.000 0.903 255 L HN 0.096 nan 8.230 nan 0.000 0.435 256 S N 0.229 115.999 115.700 0.117 0.000 2.420 256 S HA -0.230 4.240 4.470 0.000 0.000 0.237 256 S C 2.171 176.827 174.600 0.093 0.000 1.023 256 S CA 1.248 59.492 58.200 0.074 0.000 0.991 256 S CB -0.296 62.909 63.200 0.009 0.000 0.792 256 S HN 0.496 nan 8.310 nan 0.000 0.488 257 A N 0.887 123.774 122.820 0.112 0.000 1.883 257 A HA -0.073 4.247 4.320 0.000 0.000 0.217 257 A C 1.586 179.172 177.584 0.003 0.000 1.186 257 A CA 1.380 53.431 52.037 0.023 0.000 0.624 257 A CB -0.877 18.104 19.000 -0.032 0.000 0.822 257 A HN 0.509 nan 8.150 nan 0.000 0.444 258 F N -0.099 119.859 119.950 0.013 0.000 2.773 258 F HA 0.270 4.797 4.527 0.000 0.000 0.299 258 F C 1.857 177.676 175.800 0.031 0.000 1.204 258 F CA 0.771 58.783 58.000 0.021 0.000 1.454 258 F CB -0.493 38.523 39.000 0.025 0.000 1.117 258 F HN 0.406 nan 8.300 nan 0.000 0.590 259 G N -0.013 108.889 108.800 0.170 0.000 2.132 259 G HA2 -0.239 3.721 3.960 0.000 0.000 0.234 259 G HA3 -0.239 3.721 3.960 0.000 0.000 0.234 259 G C -0.020 174.970 174.900 0.150 0.000 0.989 259 G CA -0.023 45.153 45.100 0.127 0.000 0.676 259 G HN 0.145 nan 8.290 nan 0.000 0.522 260 V N 0.787 120.795 119.914 0.157 0.000 2.498 260 V HA 0.350 4.470 4.120 0.000 0.000 0.279 260 V C 0.600 176.752 176.094 0.097 0.000 1.048 260 V CA -0.595 61.799 62.300 0.157 0.000 0.967 260 V CB 1.281 33.182 31.823 0.129 0.000 0.988 260 V HN 0.376 nan 8.190 nan 0.000 0.473 261 N N 4.632 123.418 118.700 0.144 0.000 2.430 261 N HA 0.457 5.198 4.740 0.000 0.000 0.265 261 N C -0.718 174.732 175.510 -0.100 0.000 1.100 261 N CA -0.020 52.974 53.050 -0.094 0.000 0.961 261 N CB 0.728 39.044 38.487 -0.285 0.000 1.075 261 N HN 0.549 nan 8.380 nan 0.000 0.478 262 I N 3.178 123.574 120.570 -0.290 0.000 2.382 262 I HA 0.316 4.486 4.170 0.000 0.000 0.286 262 I C -0.881 174.971 176.117 -0.441 0.000 1.002 262 I CA -0.657 60.518 61.300 -0.207 0.000 1.135 262 I CB 0.776 38.708 38.000 -0.114 0.000 1.288 262 I HN 0.278 nan 8.210 nan 0.000 0.448 263 F N 3.679 123.375 119.950 -0.425 0.000 2.404 263 F HA 0.347 4.874 4.527 0.000 0.000 0.354 263 F C 0.605 176.283 175.800 -0.205 0.000 1.122 263 F CA -0.647 57.100 58.000 -0.421 0.000 1.080 263 F CB 1.463 39.959 39.000 -0.841 0.000 1.131 263 F HN 0.265 nan 8.300 nan 0.000 0.471 264 T N 5.335 119.894 114.554 0.008 0.000 2.738 264 T HA 0.448 4.798 4.350 0.000 0.000 0.298 264 T C 0.211 174.969 174.700 0.096 0.000 0.962 264 T CA -0.578 61.550 62.100 0.047 0.000 0.972 264 T CB 0.170 69.040 68.868 0.003 0.000 0.928 264 T HN 0.299 nan 8.240 nan 0.000 0.474 265 L N 2.986 124.294 121.223 0.142 0.000 2.426 265 L HA 0.214 4.554 4.340 0.000 0.000 0.271 265 L C 1.736 178.655 176.870 0.082 0.000 1.169 265 L CA -0.300 54.624 54.840 0.140 0.000 0.836 265 L CB 0.619 42.774 42.059 0.160 0.000 1.112 265 L HN 0.698 nan 8.230 nan 0.000 0.465 266 E N 0.595 120.835 120.200 0.067 0.000 2.427 266 E HA -0.042 4.308 4.350 0.000 0.000 0.196 266 E C 0.537 177.157 176.600 0.034 0.000 1.028 266 E CA 0.437 56.863 56.400 0.043 0.000 0.864 266 E CB 0.124 29.846 29.700 0.037 0.000 0.813 266 E HN 0.792 nan 8.360 nan 0.000 0.514 267 T N -0.873 113.704 114.554 0.038 0.000 2.847 267 T HA 0.107 4.457 4.350 0.000 0.000 0.279 267 T C 1.075 175.791 174.700 0.026 0.000 0.984 267 T CA -0.606 61.509 62.100 0.025 0.000 0.988 267 T CB 1.466 70.345 68.868 0.018 0.000 1.040 267 T HN 0.126 nan 8.240 nan 0.000 0.528 268 E N -0.148 120.062 120.200 0.017 0.000 2.385 268 E HA 0.092 4.442 4.350 0.000 0.000 0.194 268 E C 0.721 177.331 176.600 0.017 0.000 1.013 268 E CA -0.112 56.298 56.400 0.017 0.000 0.866 268 E CB 0.375 30.081 29.700 0.011 0.000 0.832 268 E HN 0.420 nan 8.360 nan 0.000 0.500 269 R N 0.380 120.887 120.500 0.012 0.000 2.888 269 R HA 0.512 4.852 4.340 0.000 0.000 0.266 269 R C -0.563 175.742 176.300 0.008 0.000 1.020 269 R CA -0.973 55.131 56.100 0.007 0.000 0.963 269 R CB 1.779 32.076 30.300 -0.006 0.000 1.197 269 R HN 0.046 nan 8.270 nan 0.000 0.481 270 I N 2.931 123.502 120.570 0.002 0.000 2.352 270 I HA 0.080 4.250 4.170 0.000 0.000 0.290 270 I C -0.078 176.005 176.117 -0.058 0.000 1.036 270 I CA -0.239 61.056 61.300 -0.007 0.000 1.336 270 I CB 1.011 39.012 38.000 0.002 0.000 1.407 270 I HN 0.142 nan 8.210 nan 0.000 0.497 271 Q N 6.617 126.377 119.800 -0.068 0.000 2.325 271 Q HA 0.324 4.664 4.340 0.000 0.000 0.262 271 Q C 0.929 176.826 176.000 -0.171 0.000 0.968 271 Q CA -0.706 55.034 55.803 -0.105 0.000 0.877 271 Q CB 2.343 31.040 28.738 -0.069 0.000 1.253 271 Q HN 0.572 nan 8.270 nan 0.000 0.448 272 I N 3.460 123.869 120.570 -0.269 0.000 2.151 272 I HA -0.228 3.942 4.170 0.000 0.000 0.243 272 I C -0.700 175.256 176.117 -0.269 0.000 1.080 272 I CA 1.366 62.417 61.300 -0.416 0.000 1.339 272 I CB -2.144 35.412 38.000 -0.740 0.000 1.039 272 I HN 0.421 nan 8.210 nan 0.000 0.409 273 P HA -0.137 nan 4.420 nan 0.000 0.216 273 P C 1.235 178.492 177.300 -0.071 0.000 1.153 273 P CA 1.511 64.552 63.100 -0.098 0.000 0.858 273 P CB 0.005 31.662 31.700 -0.071 0.000 0.789 274 D N -1.065 119.293 120.400 -0.072 0.000 2.117 274 D HA -0.099 4.541 4.640 0.000 0.000 0.197 274 D C 2.015 178.288 176.300 -0.044 0.000 0.987 274 D CA 0.997 54.979 54.000 -0.031 0.000 0.829 274 D CB -0.773 40.022 40.800 -0.008 0.000 0.961 274 D HN -0.019 nan 8.370 nan 0.000 0.460 275 V N 1.192 121.014 119.914 -0.154 0.000 2.343 275 V HA -0.201 3.919 4.120 0.000 0.000 0.247 275 V C 2.676 178.640 176.094 -0.216 0.000 1.051 275 V CA 1.069 63.158 62.300 -0.350 0.000 1.036 275 V CB -0.453 30.994 31.823 -0.626 0.000 0.654 275 V HN 0.204 nan 8.190 nan 0.000 0.451 276 L N -0.276 120.882 121.223 -0.109 0.000 2.046 276 L HA -0.227 4.113 4.340 0.000 0.000 0.208 276 L C 2.620 179.526 176.870 0.059 0.000 1.077 276 L CA 1.981 56.829 54.840 0.014 0.000 0.747 276 L CB -0.636 41.454 42.059 0.052 0.000 0.896 276 L HN 0.320 nan 8.230 nan 0.000 0.432 277 K N 0.772 121.192 120.400 0.034 0.000 2.032 277 K HA -0.206 4.114 4.320 0.000 0.000 0.209 277 K C 2.066 178.724 176.600 0.096 0.000 1.048 277 K CA 1.553 57.872 56.287 0.054 0.000 0.927 277 K CB -0.114 32.406 32.500 0.032 0.000 0.712 277 K HN 0.213 nan 8.250 nan 0.000 0.441 278 I N 1.039 121.671 120.570 0.104 0.000 2.226 278 I HA -0.297 3.873 4.170 0.000 0.000 0.245 278 I C 2.147 178.369 176.117 0.175 0.000 1.100 278 I CA 1.076 62.468 61.300 0.154 0.000 1.374 278 I CB -0.223 37.912 38.000 0.226 0.000 1.057 278 I HN 0.208 nan 8.210 nan 0.000 0.413 279 L N 0.442 121.775 121.223 0.184 0.000 2.191 279 L HA -0.186 4.154 4.340 0.000 0.000 0.212 279 L C 2.776 179.831 176.870 0.307 0.000 1.103 279 L CA 1.126 56.132 54.840 0.278 0.000 0.769 279 L CB -0.600 41.605 42.059 0.243 0.000 0.908 279 L HN 0.256 nan 8.230 nan 0.000 0.438 280 A N -0.129 122.868 122.820 0.296 0.000 1.874 280 A HA -0.165 4.156 4.320 0.000 0.000 0.214 280 A C 2.108 179.898 177.584 0.343 0.000 1.189 280 A CA 1.089 53.385 52.037 0.431 0.000 0.615 280 A CB -0.345 18.849 19.000 0.322 0.000 0.830 280 A HN 0.378 nan 8.150 nan 0.000 0.443 281 E N -0.101 120.236 120.200 0.227 0.000 2.267 281 E HA -0.161 4.189 4.350 0.000 0.000 0.197 281 E C 1.120 177.843 176.600 0.206 0.000 0.998 281 E CA 1.048 57.559 56.400 0.186 0.000 0.830 281 E CB 0.011 29.796 29.700 0.143 0.000 0.751 281 E HN 0.508 nan 8.360 nan 0.000 0.491 282 E N -0.849 119.496 120.200 0.241 0.000 2.474 282 E HA 0.058 4.408 4.350 0.000 0.000 0.195 282 E C 0.977 177.758 176.600 0.303 0.000 1.039 282 E CA 0.490 57.044 56.400 0.255 0.000 0.881 282 E CB 1.150 30.997 29.700 0.244 0.000 0.970 282 E HN 0.353 nan 8.360 nan 0.000 0.486 283 G N 1.412 110.381 108.800 0.282 0.000 2.141 283 G HA2 -0.203 3.757 3.960 0.000 0.000 0.231 283 G HA3 -0.203 3.757 3.960 0.000 0.000 0.231 283 G C 0.212 175.162 174.900 0.084 0.000 0.984 283 G CA -0.277 44.944 45.100 0.202 0.000 0.660 283 G HN 0.155 nan 8.290 nan 0.000 0.525 284 I N 1.219 121.877 120.570 0.147 0.000 2.371 284 I HA 0.362 4.533 4.170 0.000 0.000 0.290 284 I C 1.560 177.618 176.117 -0.098 0.000 1.028 284 I CA -0.195 61.139 61.300 0.056 0.000 1.345 284 I CB 1.057 39.153 38.000 0.159 0.000 1.407 284 I HN 0.101 nan 8.210 nan 0.000 0.501 285 M N 3.948 123.386 119.600 -0.270 0.000 2.382 285 M HA 0.080 4.560 4.480 0.000 0.000 0.247 285 M C -0.018 176.320 176.300 0.063 0.000 1.104 285 M CA 0.278 55.309 55.300 -0.448 0.000 1.030 285 M CB 0.265 32.488 32.600 -0.629 0.000 1.424 285 M HN 0.700 nan 8.290 nan 0.000 0.486 286 S N -0.405 115.371 115.700 0.127 0.000 2.543 286 S HA 0.601 5.071 4.470 0.000 0.000 0.274 286 S C -1.074 173.702 174.600 0.292 0.000 1.149 286 S CA -0.939 57.431 58.200 0.283 0.000 0.866 286 S CB 2.606 65.942 63.200 0.226 0.000 1.111 286 S HN 0.022 nan 8.310 nan 0.000 0.457 287 V N 2.739 122.853 119.914 0.333 0.000 2.638 287 V HA 0.702 4.822 4.120 0.000 0.000 0.306 287 V C -2.082 174.036 176.094 0.040 0.000 1.052 287 V CA -0.676 61.730 62.300 0.176 0.000 0.885 287 V CB 1.823 33.715 31.823 0.115 0.000 0.999 287 V HN 1.070 nan 8.190 nan 0.000 0.424 288 Y N 6.468 126.606 120.300 -0.270 0.000 2.595 288 Y HA 0.584 5.134 4.550 0.000 0.000 0.336 288 Y C -0.167 175.579 175.900 -0.256 0.000 0.996 288 Y CA -0.803 57.010 58.100 -0.479 0.000 1.260 288 Y CB 1.160 39.322 38.460 -0.498 0.000 1.108 288 Y HN 0.509 nan 8.280 nan 0.000 0.509 289 V N 7.740 127.394 119.914 -0.433 0.000 2.352 289 V HA 0.058 4.178 4.120 0.000 0.000 0.253 289 V C 0.981 176.831 176.094 -0.407 0.000 1.083 289 V CA 0.266 62.308 62.300 -0.431 0.000 0.993 289 V CB 0.487 31.914 31.823 -0.661 0.000 1.111 289 V HN 0.843 nan 8.190 nan 0.000 0.490 290 E N 3.241 123.200 120.200 -0.402 0.000 2.042 290 E HA 0.135 4.485 4.350 0.000 0.000 0.189 290 E C 1.130 177.617 176.600 -0.188 0.000 0.974 290 E CA 0.913 57.117 56.400 -0.327 0.000 0.806 290 E CB 0.342 29.889 29.700 -0.255 0.000 0.769 290 E HN 0.784 nan 8.360 nan 0.000 0.451 291 G N -1.266 107.370 108.800 -0.273 0.000 2.630 291 G HA2 0.514 4.474 3.960 0.000 0.000 0.296 291 G HA3 0.514 4.474 3.960 0.000 0.000 0.296 291 G C -0.660 173.992 174.900 -0.414 0.000 1.285 291 G CA -0.269 44.616 45.100 -0.359 0.000 0.958 291 G HN 0.293 nan 8.290 nan 0.000 0.479 292 G N -0.799 107.788 108.800 -0.356 0.000 3.035 292 G HA2 0.224 4.184 3.960 0.000 0.000 0.674 292 G HA3 0.224 4.184 3.960 0.000 0.000 0.674 292 G C 0.886 175.612 174.900 -0.291 0.000 1.159 292 G CA 0.603 45.562 45.100 -0.235 0.000 1.098 292 G HN 1.896 nan 8.290 nan 0.000 0.473 293 S N 0.479 116.093 115.700 -0.142 0.000 2.419 293 S HA 0.061 4.531 4.470 0.000 0.000 0.235 293 S C 2.616 177.227 174.600 0.019 0.000 1.019 293 S CA 1.780 59.973 58.200 -0.011 0.000 0.982 293 S CB -0.004 63.212 63.200 0.026 0.000 0.789 293 S HN 2.114 nan 8.310 nan 0.000 0.490 294 A N 1.381 124.190 122.820 -0.017 0.000 1.897 294 A HA 0.147 4.467 4.320 0.000 0.000 0.215 294 A C 2.408 180.009 177.584 0.029 0.000 1.181 294 A CA 1.356 53.395 52.037 0.004 0.000 0.620 294 A CB -1.025 17.969 19.000 -0.010 0.000 0.821 294 A HN 0.434 nan 8.150 nan 0.000 0.443 295 V N -0.236 119.682 119.914 0.007 0.000 2.343 295 V HA -0.302 3.818 4.120 0.000 0.000 0.247 295 V C 2.309 178.572 176.094 0.282 0.000 1.051 295 V CA 2.361 64.721 62.300 0.101 0.000 1.036 295 V CB -1.089 30.755 31.823 0.034 0.000 0.654 295 V HN 0.740 nan 8.190 nan 0.000 0.451 296 H N -0.333 118.810 119.070 0.121 0.000 2.321 296 H HA -0.115 4.441 4.556 0.000 0.000 0.300 296 H C 2.360 177.756 175.328 0.114 0.000 1.087 296 H CA 1.009 57.110 56.048 0.087 0.000 1.319 296 H CB -0.366 29.402 29.762 0.010 0.000 1.379 296 H HN 0.508 nan 8.280 nan 0.000 0.501 297 G N 0.033 108.951 108.800 0.196 0.000 2.476 297 G HA2 -0.310 3.650 3.960 0.000 0.000 0.218 297 G HA3 -0.310 3.650 3.960 0.000 0.000 0.218 297 G C 1.840 176.778 174.900 0.062 0.000 1.164 297 G CA 1.185 46.340 45.100 0.091 0.000 0.768 297 G HN 0.316 nan 8.290 nan 0.000 0.560 298 S N 0.612 116.349 115.700 0.062 0.000 2.368 298 S HA -0.060 4.410 4.470 0.000 0.000 0.225 298 S C 1.995 176.579 174.600 -0.027 0.000 1.030 298 S CA 1.090 59.273 58.200 -0.029 0.000 0.999 298 S CB -0.395 62.749 63.200 -0.093 0.000 0.844 298 S HN 0.341 nan 8.310 nan 0.000 0.459 299 F N 1.433 121.407 119.950 0.041 0.000 2.113 299 F HA -0.095 4.432 4.527 0.000 0.000 0.297 299 F C 2.464 178.374 175.800 0.184 0.000 1.103 299 F CA 0.834 58.890 58.000 0.093 0.000 1.248 299 F CB -0.749 38.300 39.000 0.081 0.000 0.999 299 F HN -0.012 nan 8.300 nan 0.000 0.475 300 V N -0.085 120.005 119.914 0.293 0.000 2.343 300 V HA -0.313 3.807 4.120 0.000 0.000 0.247 300 V C 2.322 178.634 176.094 0.363 0.000 1.051 300 V CA 2.042 64.521 62.300 0.298 0.000 1.036 300 V CB -0.609 31.269 31.823 0.092 0.000 0.654 300 V HN 0.176 nan 8.190 nan 0.000 0.451 301 K N 0.396 120.858 120.400 0.103 0.000 2.097 301 K HA -0.150 4.170 4.320 0.000 0.000 0.206 301 K C 1.889 178.529 176.600 0.067 0.000 1.049 301 K CA 1.363 57.608 56.287 -0.069 0.000 0.933 301 K CB -0.156 32.223 32.500 -0.202 0.000 0.717 301 K HN 0.403 nan 8.250 nan 0.000 0.442 302 E N -0.678 119.568 120.200 0.076 0.000 2.489 302 E HA 0.095 4.446 4.350 0.000 0.000 0.193 302 E C 0.520 177.170 176.600 0.083 0.000 1.057 302 E CA 0.717 57.144 56.400 0.045 0.000 0.866 302 E CB 0.193 29.872 29.700 -0.035 0.000 0.916 302 E HN 0.459 nan 8.360 nan 0.000 0.500 303 G N 1.454 110.361 108.800 0.179 0.000 2.295 303 G HA2 -0.301 3.660 3.960 0.000 0.000 0.287 303 G HA3 -0.301 3.660 3.960 0.000 0.000 0.287 303 G C 0.493 175.371 174.900 -0.036 0.000 1.055 303 G CA 0.364 45.494 45.100 0.051 0.000 0.922 303 G HN 0.350 nan 8.290 nan 0.000 0.503 304 C N 0.734 120.141 119.300 0.179 0.000 2.336 304 C HA 0.616 5.076 4.460 0.000 0.000 0.332 304 C C 0.355 175.531 174.990 0.310 0.000 1.375 304 C CA -0.396 58.737 59.018 0.192 0.000 1.785 304 C CB -2.270 25.587 27.740 0.196 0.000 2.407 304 C HN 0.624 nan 8.230 nan 0.000 0.562 305 F N -1.522 118.441 119.950 0.022 0.000 2.588 305 F HA 0.696 5.223 4.527 0.000 0.000 0.310 305 F C 0.265 175.925 175.800 -0.234 0.000 1.082 305 F CA -1.037 56.898 58.000 -0.108 0.000 0.929 305 F CB 1.082 40.014 39.000 -0.113 0.000 1.254 305 F HN -0.289 nan 8.300 nan 0.000 0.455 306 Q N 0.407 119.993 119.800 -0.357 0.000 2.392 306 Q HA 0.280 4.620 4.340 0.000 0.000 0.219 306 Q C -0.493 175.337 176.000 -0.282 0.000 0.895 306 Q CA 0.653 56.118 55.803 -0.564 0.000 0.929 306 Q CB 0.654 28.615 28.738 -1.295 0.000 1.077 306 Q HN 0.820 nan 8.270 nan 0.000 0.532 307 E N -0.347 119.783 120.200 -0.116 0.000 2.343 307 E HA 0.389 4.740 4.350 0.000 0.000 0.278 307 E C -1.464 175.095 176.600 -0.070 0.000 0.910 307 E CA -0.510 55.880 56.400 -0.016 0.000 0.757 307 E CB 1.497 31.229 29.700 0.053 0.000 1.218 307 E HN -0.071 nan 8.360 nan 0.000 0.435 308 I N 5.231 125.697 120.570 -0.173 0.000 2.465 308 I HA 0.464 4.634 4.170 0.000 0.000 0.291 308 I C -1.037 174.820 176.117 -0.434 0.000 1.014 308 I CA -0.859 60.187 61.300 -0.425 0.000 1.093 308 I CB 1.506 39.139 38.000 -0.612 0.000 1.267 308 I HN 0.607 nan 8.210 nan 0.000 0.431 309 I N 7.360 127.661 120.570 -0.448 0.000 2.468 309 I HA 0.317 4.487 4.170 0.000 0.000 0.284 309 I C -1.216 174.792 176.117 -0.182 0.000 1.038 309 I CA -0.496 60.609 61.300 -0.325 0.000 1.083 309 I CB 1.630 39.498 38.000 -0.220 0.000 1.223 309 I HN 0.211 nan 8.210 nan 0.000 0.443 310 F N 5.410 125.137 119.950 -0.371 0.000 2.482 310 F HA 0.483 5.010 4.527 0.000 0.000 0.331 310 F C -0.376 175.065 175.800 -0.598 0.000 1.115 310 F CA -1.418 56.319 58.000 -0.439 0.000 0.955 310 F CB 1.270 39.895 39.000 -0.625 0.000 1.136 310 F HN 0.227 nan 8.300 nan 0.000 0.452 311 Y N 3.207 123.432 120.300 -0.125 0.000 2.328 311 Y HA 0.499 5.049 4.550 0.000 0.000 0.337 311 Y C -0.582 175.283 175.900 -0.058 0.000 1.008 311 Y CA -0.624 57.422 58.100 -0.089 0.000 1.129 311 Y CB 1.022 39.501 38.460 0.032 0.000 1.185 311 Y HN 0.264 nan 8.280 nan 0.000 0.476 312 F N 1.947 122.004 119.950 0.179 0.000 2.469 312 F HA 0.735 5.262 4.527 0.000 0.000 0.332 312 F C 0.252 176.112 175.800 0.100 0.000 1.103 312 F CA -1.632 56.429 58.000 0.102 0.000 0.979 312 F CB 1.408 40.446 39.000 0.063 0.000 1.137 312 F HN 0.481 nan 8.300 nan 0.000 0.463 313 A N 3.474 126.461 122.820 0.279 0.000 2.320 313 A HA 0.785 5.105 4.320 0.000 0.000 0.334 313 A C -2.619 175.028 177.584 0.104 0.000 1.147 313 A CA -1.887 50.251 52.037 0.168 0.000 0.820 313 A CB 0.807 19.890 19.000 0.139 0.000 1.218 313 A HN 0.484 nan 8.150 nan 0.000 0.482 314 P HA 0.255 nan 4.420 nan 0.000 0.237 314 P C -1.073 176.241 177.300 0.024 0.000 1.788 314 P CA 0.466 63.589 63.100 0.038 0.000 1.061 314 P CB -0.470 31.250 31.700 0.034 0.000 1.967 315 K N 1.512 121.924 120.400 0.019 0.000 2.543 315 K HA 0.448 4.768 4.320 0.000 0.000 0.255 315 K C -1.101 175.497 176.600 -0.003 0.000 0.934 315 K CA -0.701 55.595 56.287 0.014 0.000 0.810 315 K CB 2.286 34.809 32.500 0.039 0.000 1.315 315 K HN 0.087 nan 8.250 nan 0.000 0.433 316 L N 4.512 125.729 121.223 -0.009 0.000 2.298 316 L HA 0.351 4.692 4.340 0.000 0.000 0.284 316 L C 0.879 177.746 176.870 -0.005 0.000 1.013 316 L CA -0.584 54.244 54.840 -0.020 0.000 0.824 316 L CB 0.944 42.987 42.059 -0.026 0.000 1.221 316 L HN 0.623 nan 8.230 nan 0.000 0.418 317 I N 1.504 122.072 120.570 -0.003 0.000 2.385 317 I HA 0.162 4.332 4.170 0.000 0.000 0.244 317 I C 1.396 177.515 176.117 0.003 0.000 1.089 317 I CA 1.111 62.417 61.300 0.010 0.000 1.410 317 I CB -0.965 37.045 38.000 0.016 0.000 1.117 317 I HN 0.813 nan 8.210 nan 0.000 0.429 318 G N 0.446 109.240 108.800 -0.009 0.000 2.855 318 G HA2 0.173 4.133 3.960 0.000 0.000 0.352 318 G HA3 0.173 4.133 3.960 0.000 0.000 0.352 318 G C 0.244 175.140 174.900 -0.006 0.000 1.415 318 G CA -0.123 44.969 45.100 -0.013 0.000 0.871 318 G HN 1.241 nan 8.290 nan 0.000 0.543 319 G N -2.149 106.641 108.800 -0.016 0.000 3.438 319 G HA2 0.369 4.329 3.960 0.000 0.000 0.684 319 G HA3 0.369 4.329 3.960 0.000 0.000 0.684 319 G C 0.545 175.411 174.900 -0.056 0.000 1.192 319 G CA 0.534 45.626 45.100 -0.013 0.000 1.013 319 G HN 1.766 nan 8.290 nan 0.000 0.530 320 T N 1.691 116.166 114.554 -0.132 0.000 2.759 320 T HA -0.116 4.234 4.350 0.000 0.000 0.269 320 T C 1.687 176.200 174.700 -0.312 0.000 1.042 320 T CA 1.866 63.806 62.100 -0.267 0.000 1.140 320 T CB -0.178 68.418 68.868 -0.454 0.000 0.864 320 T HN 0.684 nan 8.240 nan 0.000 0.455 321 H N 0.023 119.093 119.070 -0.001 0.000 2.529 321 H HA 0.561 5.117 4.556 0.000 0.000 0.277 321 H C 0.825 176.152 175.328 -0.002 0.000 1.004 321 H CA -0.250 55.797 56.048 -0.001 0.000 1.167 321 H CB -0.170 29.591 29.762 -0.001 0.000 1.445 321 H HN 0.284 nan 8.280 nan 0.000 0.554 322 A N 3.555 126.415 122.820 0.067 0.000 2.401 322 A HA 0.261 4.581 4.320 0.000 0.000 0.259 322 A C -1.968 175.633 177.584 0.029 0.000 1.103 322 A CA -1.262 50.802 52.037 0.044 0.000 0.789 322 A CB 0.179 19.193 19.000 0.024 0.000 1.035 322 A HN 0.003 nan 8.150 nan 0.000 0.491 323 P HA 0.090 nan 4.420 nan 0.000 0.267 323 P C -0.161 177.142 177.300 0.004 0.000 1.209 323 P CA 0.305 63.414 63.100 0.015 0.000 0.763 323 P CB 0.814 32.520 31.700 0.010 0.000 0.816 324 S N 2.287 117.990 115.700 0.004 0.000 2.713 324 S HA 0.263 4.733 4.470 0.000 0.000 0.277 324 S C 1.797 176.392 174.600 -0.009 0.000 1.168 324 S CA -0.750 57.447 58.200 -0.005 0.000 0.994 324 S CB 0.468 63.670 63.200 0.004 0.000 1.054 324 S HN 0.379 nan 8.310 nan 0.000 0.555 325 L N 0.575 121.776 121.223 -0.037 0.000 1.976 325 L HA 0.007 4.347 4.340 0.000 0.000 0.209 325 L C 0.238 177.132 176.870 0.039 0.000 1.071 325 L CA 1.075 55.870 54.840 -0.075 0.000 0.746 325 L CB -0.113 41.785 42.059 -0.269 0.000 0.890 325 L HN 0.453 nan 8.230 nan 0.000 0.432 326 I N -0.287 120.323 120.570 0.067 0.000 2.330 326 I HA 0.170 4.340 4.170 0.000 0.000 0.286 326 I C 0.407 176.564 176.117 0.066 0.000 1.025 326 I CA 0.288 61.652 61.300 0.106 0.000 1.197 326 I CB 0.720 38.798 38.000 0.131 0.000 1.358 326 I HN 0.013 nan 8.210 nan 0.000 0.467 327 S N 4.299 120.032 115.700 0.055 0.000 2.623 327 S HA 0.855 5.325 4.470 0.000 0.000 0.278 327 S C 0.612 175.220 174.600 0.013 0.000 1.148 327 S CA 0.651 58.867 58.200 0.027 0.000 1.028 327 S CB 1.145 64.356 63.200 0.018 0.000 1.145 327 S HN 1.079 nan 8.310 nan 0.000 0.523 328 G N 0.643 109.442 108.800 -0.002 0.000 2.542 328 G HA2 -0.192 3.768 3.960 0.000 0.000 0.235 328 G HA3 -0.192 3.768 3.960 0.000 0.000 0.235 328 G C 0.416 175.293 174.900 -0.040 0.000 1.286 328 G CA 0.464 45.551 45.100 -0.021 0.000 0.904 328 G HN 0.676 nan 8.290 nan 0.000 0.577 329 E N 0.628 120.786 120.200 -0.070 0.000 2.007 329 E HA 0.232 4.582 4.350 0.000 0.000 0.194 329 E C 1.581 178.110 176.600 -0.120 0.000 0.999 329 E CA 1.431 57.776 56.400 -0.092 0.000 0.811 329 E CB -0.460 29.169 29.700 -0.119 0.000 0.762 329 E HN 2.132 nan 8.360 nan 0.000 0.450 330 G N 0.535 109.202 108.800 -0.220 0.000 2.755 330 G HA2 -0.245 3.715 3.960 0.000 0.000 0.686 330 G HA3 -0.245 3.715 3.960 0.000 0.000 0.686 330 G C -0.552 174.165 174.900 -0.305 0.000 1.427 330 G CA -0.363 44.585 45.100 -0.254 0.000 0.873 330 G HN 0.125 nan 8.290 nan 0.000 0.580 331 F N 0.981 120.949 119.950 0.031 0.000 2.399 331 F HA 0.377 4.904 4.527 0.000 0.000 0.342 331 F C 1.938 177.750 175.800 0.020 0.000 1.106 331 F CA -0.420 57.596 58.000 0.025 0.000 1.196 331 F CB 1.059 40.076 39.000 0.028 0.000 1.163 331 F HN 0.424 nan 8.300 nan 0.000 0.547 332 Q N 0.670 120.578 119.800 0.179 0.000 2.096 332 Q HA -0.008 4.332 4.340 0.000 0.000 0.197 332 Q C 0.635 176.694 176.000 0.098 0.000 0.964 332 Q CA 0.786 56.652 55.803 0.105 0.000 0.838 332 Q CB -0.133 28.648 28.738 0.071 0.000 0.906 332 Q HN 0.546 nan 8.270 nan 0.000 0.444 333 S N -0.509 115.256 115.700 0.108 0.000 2.536 333 S HA 0.343 4.813 4.470 0.000 0.000 0.287 333 S C 0.859 175.490 174.600 0.051 0.000 1.101 333 S CA -0.571 57.669 58.200 0.067 0.000 0.950 333 S CB 0.820 64.048 63.200 0.046 0.000 1.056 333 S HN -0.027 nan 8.310 nan 0.000 0.481 334 M N 3.599 123.215 119.600 0.027 0.000 2.260 334 M HA -0.119 4.361 4.480 0.000 0.000 0.261 334 M C 1.841 178.122 176.300 -0.033 0.000 1.066 334 M CA 1.549 56.845 55.300 -0.006 0.000 1.082 334 M CB -1.373 31.227 32.600 -0.001 0.000 1.388 334 M HN 0.835 nan 8.290 nan 0.000 0.419 335 K N -0.655 119.736 120.400 -0.015 0.000 2.515 335 K HA -0.102 4.218 4.320 0.000 0.000 0.196 335 K C 0.169 176.746 176.600 -0.038 0.000 1.038 335 K CA 1.148 57.421 56.287 -0.023 0.000 0.967 335 K CB -0.054 32.442 32.500 -0.006 0.000 0.780 335 K HN 0.306 nan 8.250 nan 0.000 0.483 336 D N 1.384 121.756 120.400 -0.047 0.000 2.500 336 D HA 0.005 4.645 4.640 0.000 0.000 0.217 336 D C 0.150 176.274 176.300 -0.293 0.000 1.159 336 D CA -0.049 53.911 54.000 -0.067 0.000 0.828 336 D CB 1.080 41.916 40.800 0.061 0.000 1.039 336 D HN 0.173 nan 8.370 nan 0.000 0.512 337 V N 0.661 120.349 119.914 -0.376 0.000 2.432 337 V HA 0.452 4.572 4.120 0.000 0.000 0.271 337 V C -2.612 173.194 176.094 -0.480 0.000 1.046 337 V CA -1.616 60.236 62.300 -0.748 0.000 0.945 337 V CB 0.744 32.320 31.823 -0.411 0.000 0.992 337 V HN -0.261 nan 8.190 nan 0.000 0.471 338 P HA 0.241 nan 4.420 nan 0.000 0.266 338 P C -0.595 176.596 177.300 -0.182 0.000 1.195 338 P CA -0.212 62.733 63.100 -0.258 0.000 0.768 338 P CB 0.585 32.171 31.700 -0.190 0.000 0.838 339 L N 4.207 125.348 121.223 -0.137 0.000 2.290 339 L HA 0.276 4.616 4.340 0.000 0.000 0.284 339 L C -0.500 176.297 176.870 -0.121 0.000 1.078 339 L CA 0.082 54.850 54.840 -0.120 0.000 0.815 339 L CB 0.009 42.010 42.059 -0.096 0.000 1.162 339 L HN 0.197 nan 8.230 nan 0.000 0.435 340 L N 3.830 124.962 121.223 -0.152 0.000 2.578 340 L HA 0.608 4.948 4.340 0.000 0.000 0.259 340 L C -0.339 176.394 176.870 -0.228 0.000 1.082 340 L CA -0.232 54.503 54.840 -0.174 0.000 0.843 340 L CB 0.908 42.846 42.059 -0.202 0.000 1.535 340 L HN 0.692 nan 8.230 nan 0.000 0.510 341 Q N -0.485 119.164 119.800 -0.252 0.000 2.284 341 Q HA 0.392 4.733 4.340 0.000 0.000 0.269 341 Q C -1.768 174.106 176.000 -0.211 0.000 1.026 341 Q CA -0.590 55.085 55.803 -0.214 0.000 0.831 341 Q CB 1.421 30.108 28.738 -0.086 0.000 1.322 341 Q HN 0.276 nan 8.270 nan 0.000 0.419 342 F N 1.813 121.754 119.950 -0.015 0.000 2.504 342 F HA 0.140 4.667 4.527 0.000 0.000 0.369 342 F C 1.368 177.158 175.800 -0.017 0.000 1.082 342 F CA 0.516 58.503 58.000 -0.021 0.000 1.216 342 F CB 1.270 40.264 39.000 -0.010 0.000 1.108 342 F HN 0.591 nan 8.300 nan 0.000 0.554 343 T N 0.537 115.190 114.554 0.165 0.000 3.039 343 T HA 0.048 4.398 4.350 0.000 0.000 0.250 343 T C -0.326 174.421 174.700 0.079 0.000 1.052 343 T CA 0.485 62.639 62.100 0.090 0.000 1.125 343 T CB -0.050 68.851 68.868 0.055 0.000 0.908 343 T HN 0.597 nan 8.240 nan 0.000 0.473 344 D N -0.079 120.371 120.400 0.084 0.000 2.706 344 D HA 0.369 5.009 4.640 0.000 0.000 0.227 344 D C -1.811 174.493 176.300 0.007 0.000 1.233 344 D CA -0.736 53.288 54.000 0.039 0.000 0.768 344 D CB 1.303 42.123 40.800 0.033 0.000 1.490 344 D HN 0.203 nan 8.370 nan 0.000 0.458 345 I N 0.601 121.157 120.570 -0.023 0.000 2.649 345 I HA 0.486 4.656 4.170 0.000 0.000 0.275 345 I C -0.987 175.108 176.117 -0.035 0.000 1.180 345 I CA -0.612 60.653 61.300 -0.059 0.000 1.049 345 I CB 1.424 39.357 38.000 -0.112 0.000 1.234 345 I HN 0.299 nan 8.210 nan 0.000 0.506 346 T N 1.148 115.686 114.554 -0.026 0.000 2.856 346 T HA 0.446 4.796 4.350 0.000 0.000 0.283 346 T C -0.468 174.238 174.700 0.009 0.000 1.008 346 T CA -0.547 61.551 62.100 -0.004 0.000 0.997 346 T CB 2.298 71.171 68.868 0.009 0.000 0.992 346 T HN 0.738 nan 8.240 nan 0.000 0.454 347 Q N 2.200 122.013 119.800 0.022 0.000 2.327 347 Q HA 0.518 4.858 4.340 0.000 0.000 0.254 347 Q C -1.029 175.009 176.000 0.063 0.000 0.952 347 Q CA -0.517 55.313 55.803 0.044 0.000 0.884 347 Q CB 0.560 29.320 28.738 0.037 0.000 1.224 347 Q HN 0.762 nan 8.270 nan 0.000 0.422 348 I N 4.918 125.546 120.570 0.097 0.000 2.466 348 I HA 0.366 4.536 4.170 0.000 0.000 0.279 348 I C 0.585 176.760 176.117 0.097 0.000 1.033 348 I CA -0.172 61.195 61.300 0.112 0.000 1.123 348 I CB 0.950 39.065 38.000 0.191 0.000 1.237 348 I HN 1.053 nan 8.210 nan 0.000 0.460 349 G N 6.257 115.096 108.800 0.065 0.000 2.550 349 G HA2 -0.333 3.627 3.960 0.000 0.000 0.277 349 G HA3 -0.333 3.627 3.960 0.000 0.000 0.277 349 G C 0.718 175.652 174.900 0.057 0.000 1.190 349 G CA 0.560 45.692 45.100 0.054 0.000 0.971 349 G HN 0.788 nan 8.290 nan 0.000 0.559 350 R N 0.872 121.408 120.500 0.059 0.000 2.275 350 R HA 0.237 4.577 4.340 0.000 0.000 0.199 350 R C 0.192 176.540 176.300 0.079 0.000 0.989 350 R CA 1.035 57.169 56.100 0.057 0.000 1.016 350 R CB -0.130 30.197 30.300 0.045 0.000 0.918 350 R HN 0.537 nan 8.270 nan 0.000 0.473 351 D N 1.351 121.816 120.400 0.108 0.000 2.432 351 D HA 0.335 4.975 4.640 0.000 0.000 0.258 351 D C 0.062 176.450 176.300 0.147 0.000 1.146 351 D CA -0.435 53.655 54.000 0.149 0.000 1.015 351 D CB 1.466 42.386 40.800 0.200 0.000 1.107 351 D HN -0.024 nan 8.370 nan 0.000 0.529 352 I N 0.290 120.962 120.570 0.171 0.000 2.465 352 I HA 0.202 4.372 4.170 0.000 0.000 0.291 352 I C 0.044 176.180 176.117 0.031 0.000 1.014 352 I CA -0.761 60.606 61.300 0.112 0.000 1.093 352 I CB 1.951 40.033 38.000 0.136 0.000 1.267 352 I HN 0.015 nan 8.210 nan 0.000 0.431 353 K N 7.920 128.280 120.400 -0.067 0.000 2.334 353 K HA 0.578 4.898 4.320 0.000 0.000 0.265 353 K C -1.468 174.991 176.600 -0.235 0.000 1.039 353 K CA -0.473 55.634 56.287 -0.300 0.000 0.920 353 K CB 0.824 33.104 32.500 -0.367 0.000 1.160 353 K HN 0.603 nan 8.250 nan 0.000 0.451 354 L N 2.829 123.891 121.223 -0.268 0.000 2.322 354 L HA 0.463 4.803 4.340 0.000 0.000 0.279 354 L C 0.136 176.923 176.870 -0.139 0.000 1.036 354 L CA -0.811 53.942 54.840 -0.146 0.000 0.807 354 L CB 1.857 43.867 42.059 -0.082 0.000 1.226 354 L HN 0.636 nan 8.230 nan 0.000 0.433 355 T N 1.545 116.086 114.554 -0.022 0.000 2.991 355 T HA 0.768 5.119 4.350 0.000 0.000 0.303 355 T C -1.012 173.707 174.700 0.032 0.000 1.015 355 T CA -0.321 61.745 62.100 -0.056 0.000 1.007 355 T CB 1.386 70.223 68.868 -0.051 0.000 1.034 355 T HN 0.773 nan 8.240 nan 0.000 0.446 356 A N 4.354 127.131 122.820 -0.073 0.000 2.430 356 A HA 0.967 5.287 4.320 0.000 0.000 0.300 356 A C -0.883 176.648 177.584 -0.087 0.000 1.124 356 A CA -0.884 51.090 52.037 -0.106 0.000 0.766 356 A CB 1.582 20.409 19.000 -0.289 0.000 1.328 356 A HN 0.808 nan 8.150 nan 0.000 0.424 357 K N 0.496 120.852 120.400 -0.074 0.000 2.477 357 K HA 0.561 4.881 4.320 0.000 0.000 0.255 357 K C -2.908 173.651 176.600 -0.067 0.000 0.952 357 K CA -1.901 54.361 56.287 -0.042 0.000 0.826 357 K CB 2.129 34.611 32.500 -0.029 0.000 1.331 357 K HN 0.379 nan 8.250 nan 0.000 0.437 358 P HA -0.128 nan 4.420 nan 0.000 0.270 358 P C -0.561 176.667 177.300 -0.120 0.000 1.216 358 P CA 0.547 63.548 63.100 -0.165 0.000 0.788 358 P CB 0.266 31.786 31.700 -0.300 0.000 0.883 359 T N 0.000 114.483 114.554 -0.119 0.000 3.816 359 T HA 0.000 4.350 4.350 0.000 0.000 0.228 359 T CA 0.000 62.046 62.100 -0.090 0.000 1.349 359 T CB 0.000 68.823 68.868 -0.075 0.000 0.612 359 T HN 0.000 nan 8.240 nan 0.000 0.658