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 2gsh_1_B DATA FIRST_RESID 3 DATA SEQUENCE NIMTLPKIKH VRAWFIGGAT AEKGAGGGDY HDQGGNHWID DHIATPMSKY DATA SEQUENCE RDYEQSRQSF GINVLGTLIV EVEAENRQTG FAVSTAGEMG CFIVEKHLNR DATA SEQUENCE FIEGKCVSDI KLIHDQMLGA TMYYSGSGGL VMNTISCVDL ALWDLFGKVV DATA SEQUENCE GLPVYKLLGG AVRDEIQFYA TGARPDLAKE MGFIGGKMPT HWGPHDGDAG DATA SEQUENCE IRKDAAMVAD MREKCGPDFW LMLDCWMSQD VNYATKLAHA CAPFNLKWIE DATA SEQUENCE ECLPPQQYEG YRELKRNAPA GMMVTSGEHH GTLQSFRTLA ETGIDIMQPD DATA SEQUENCE VGWCGGLTTL VEIAALAKSR GQLVVPHGSS VYSHHAVITF TNTPFSEFLM DATA SEQUENCE TSPDCSTLRP QFDPILLDEP VPVNGRIHKS VLDKPGFGVE LNRDCHLKRP DATA SEQUENCE YSH 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.513 175.510 0.006 0.000 1.280 3 N CA 0.000 53.053 53.050 0.005 0.000 0.885 3 N CB 0.000 38.489 38.487 0.003 0.000 1.341 4 I N 1.713 122.288 120.570 0.008 0.000 2.517 4 I HA 0.225 4.395 4.170 0.000 0.000 0.285 4 I C 0.447 176.571 176.117 0.012 0.000 1.106 4 I CA -0.054 61.252 61.300 0.011 0.000 1.402 4 I CB 0.179 38.186 38.000 0.012 0.000 1.399 4 I HN 0.621 nan 8.210 nan 0.000 0.535 5 M N 7.010 126.618 119.600 0.013 0.000 2.252 5 M HA 0.049 4.529 4.480 0.000 0.000 0.348 5 M C -0.029 176.285 176.300 0.023 0.000 1.334 5 M CA 0.409 55.718 55.300 0.014 0.000 1.071 5 M CB 0.405 33.011 32.600 0.010 0.000 1.763 5 M HN 0.762 nan 8.290 nan 0.000 0.452 6 T N 6.249 120.815 114.554 0.020 0.000 2.767 6 T HA 0.524 4.874 4.350 0.000 0.000 0.288 6 T C -0.667 174.052 174.700 0.031 0.000 0.963 6 T CA -0.706 61.407 62.100 0.022 0.000 1.019 6 T CB 0.227 69.105 68.868 0.015 0.000 0.923 6 T HN 0.658 nan 8.240 nan 0.000 0.468 7 L N 7.885 129.132 121.223 0.039 0.000 2.307 7 L HA 0.501 4.841 4.340 0.000 0.000 0.284 7 L C -1.590 175.302 176.870 0.036 0.000 1.023 7 L CA -2.174 52.699 54.840 0.054 0.000 0.810 7 L CB 1.674 43.782 42.059 0.081 0.000 1.231 7 L HN 0.571 nan 8.230 nan 0.000 0.423 8 P HA 0.139 nan 4.420 nan 0.000 0.270 8 P C -0.661 176.649 177.300 0.016 0.000 1.223 8 P CA -0.430 62.686 63.100 0.027 0.000 0.785 8 P CB 0.866 32.587 31.700 0.035 0.000 0.923 9 K N 0.955 121.357 120.400 0.003 0.000 2.233 9 K HA 0.339 4.659 4.320 0.000 0.000 0.239 9 K C 0.408 177.004 176.600 -0.007 0.000 1.064 9 K CA -0.466 55.815 56.287 -0.009 0.000 0.884 9 K CB 0.185 32.673 32.500 -0.020 0.000 1.166 9 K HN 0.452 nan 8.250 nan 0.000 0.512 10 I N 1.661 122.221 120.570 -0.018 0.000 2.355 10 I HA 0.114 4.284 4.170 0.000 0.000 0.288 10 I C 1.351 177.436 176.117 -0.054 0.000 0.999 10 I CA -0.150 61.141 61.300 -0.014 0.000 1.163 10 I CB 1.612 39.610 38.000 -0.003 0.000 1.316 10 I HN 0.553 nan 8.210 nan 0.000 0.454 11 K N 4.363 124.715 120.400 -0.080 0.000 2.029 11 K HA 0.135 4.455 4.320 0.000 0.000 0.205 11 K C 0.183 176.526 176.600 -0.428 0.000 1.042 11 K CA 0.891 57.024 56.287 -0.257 0.000 0.949 11 K CB 0.392 32.757 32.500 -0.225 0.000 0.740 11 K HN 0.509 nan 8.250 nan 0.000 0.442 12 H N -0.879 118.222 119.070 0.051 0.000 2.717 12 H HA 0.298 4.855 4.556 0.000 0.000 0.366 12 H C -1.543 173.826 175.328 0.068 0.000 1.132 12 H CA -0.778 55.309 56.048 0.064 0.000 1.180 12 H CB 1.926 31.712 29.762 0.039 0.000 1.678 12 H HN -0.096 nan 8.280 nan 0.000 0.537 13 V N 3.434 123.477 119.914 0.215 0.000 2.495 13 V HA 0.484 4.604 4.120 0.000 0.000 0.298 13 V C -0.573 175.574 176.094 0.089 0.000 1.031 13 V CA -0.469 61.905 62.300 0.122 0.000 0.871 13 V CB 1.510 33.372 31.823 0.065 0.000 0.988 13 V HN 0.688 nan 8.190 nan 0.000 0.432 14 R N 4.147 124.608 120.500 -0.065 0.000 2.686 14 R HA 0.851 5.191 4.340 0.000 0.000 0.286 14 R C -1.114 174.884 176.300 -0.504 0.000 0.969 14 R CA -0.491 55.409 56.100 -0.333 0.000 0.898 14 R CB 2.245 32.225 30.300 -0.533 0.000 1.183 14 R HN 0.804 nan 8.270 nan 0.000 0.456 15 A N 3.165 125.662 122.820 -0.538 0.000 2.359 15 A HA 0.645 4.965 4.320 0.000 0.000 0.303 15 A C -1.348 175.992 177.584 -0.407 0.000 1.066 15 A CA -0.685 51.141 52.037 -0.352 0.000 0.730 15 A CB 0.998 19.973 19.000 -0.041 0.000 1.211 15 A HN 0.598 nan 8.150 nan 0.000 0.439 16 W N 1.200 122.598 121.300 0.164 0.000 2.703 16 W HA 0.675 5.335 4.660 -0.000 0.000 0.359 16 W C -0.671 175.999 176.519 0.252 0.000 1.168 16 W CA -0.710 56.723 57.345 0.147 0.000 1.177 16 W CB 1.413 30.891 29.460 0.030 0.000 1.434 16 W HN 0.731 nan 8.180 nan 0.000 0.618 17 F N 0.934 121.086 119.950 0.338 0.000 2.551 17 F HA 0.738 5.265 4.527 0.000 0.000 0.316 17 F C -0.774 175.132 175.800 0.178 0.000 1.089 17 F CA -1.705 56.431 58.000 0.226 0.000 0.915 17 F CB 0.830 39.936 39.000 0.176 0.000 1.186 17 F HN 0.217 nan 8.300 nan 0.000 0.456 18 I N 1.512 122.241 120.570 0.266 0.000 2.404 18 I HA 1.032 5.202 4.170 0.000 0.000 0.293 18 I C 0.223 176.533 176.117 0.321 0.000 0.992 18 I CA -0.483 60.934 61.300 0.195 0.000 1.149 18 I CB 1.241 39.308 38.000 0.111 0.000 1.315 18 I HN 1.271 nan 8.210 nan 0.000 0.446 19 G N 2.915 111.907 108.800 0.320 0.000 2.526 19 G HA2 0.434 4.394 3.960 0.000 0.000 0.250 19 G HA3 0.434 4.394 3.960 0.000 0.000 0.250 19 G C 0.024 175.074 174.900 0.249 0.000 1.289 19 G CA -0.146 45.097 45.100 0.239 0.000 0.947 19 G HN 2.438 nan 8.290 nan 0.000 0.517 20 G N -1.706 107.177 108.800 0.138 0.000 2.741 20 G HA2 0.353 4.313 3.960 0.000 0.000 0.222 20 G HA3 0.353 4.313 3.960 0.000 0.000 0.222 20 G C 1.224 176.164 174.900 0.068 0.000 1.364 20 G CA 1.443 46.588 45.100 0.075 0.000 0.866 20 G HN 2.511 nan 8.290 nan 0.000 0.555 21 A N -0.949 121.885 122.820 0.023 0.000 2.235 21 A HA 0.443 4.763 4.320 0.000 0.000 0.208 21 A C 1.996 179.607 177.584 0.045 0.000 1.172 21 A CA 2.459 54.512 52.037 0.026 0.000 0.786 21 A CB -0.578 18.425 19.000 0.005 0.000 0.804 21 A HN 2.215 nan 8.150 nan 0.000 0.479 22 T N -5.305 109.297 114.554 0.080 0.000 3.145 22 T HA 0.694 5.044 4.350 0.000 0.000 0.281 22 T C 0.399 175.257 174.700 0.263 0.000 1.003 22 T CA 0.544 62.730 62.100 0.143 0.000 0.901 22 T CB 0.226 69.162 68.868 0.115 0.000 1.112 22 T HN 0.711 nan 8.240 nan 0.000 0.535 23 A N 1.210 124.176 122.820 0.243 0.000 4.834 23 A HA 0.727 5.047 4.320 0.000 0.000 0.203 23 A C -1.505 176.152 177.584 0.121 0.000 0.816 23 A CA -0.847 51.312 52.037 0.203 0.000 0.730 23 A CB 0.312 19.483 19.000 0.285 0.000 1.852 23 A HN 0.258 nan 8.150 nan 0.000 0.922 24 E N 1.240 121.502 120.200 0.103 0.000 2.052 24 E HA 0.352 4.702 4.350 0.000 0.000 0.283 24 E C -1.071 175.574 176.600 0.074 0.000 1.071 24 E CA -0.329 56.111 56.400 0.066 0.000 0.851 24 E CB 0.524 30.252 29.700 0.047 0.000 1.066 24 E HN 0.279 nan 8.360 nan 0.000 0.396 25 K N 1.259 121.694 120.400 0.057 0.000 2.451 25 K HA 0.196 4.517 4.320 0.000 0.000 0.280 25 K C 0.870 177.496 176.600 0.043 0.000 1.020 25 K CA 0.943 57.259 56.287 0.047 0.000 1.008 25 K CB 0.655 33.173 32.500 0.031 0.000 0.917 25 K HN 0.719 nan 8.250 nan 0.000 0.478 26 G N 1.616 110.442 108.800 0.043 0.000 2.134 26 G HA2 -0.246 3.714 3.960 0.000 0.000 0.209 26 G HA3 -0.246 3.714 3.960 0.000 0.000 0.209 26 G C 0.850 175.785 174.900 0.058 0.000 0.993 26 G CA 0.223 45.349 45.100 0.043 0.000 0.669 26 G HN 0.652 nan 8.290 nan 0.000 0.519 27 A N -0.213 122.649 122.820 0.070 0.000 2.121 27 A HA 0.510 4.830 4.320 0.000 0.000 0.218 27 A C 2.745 180.380 177.584 0.085 0.000 1.154 27 A CA 2.109 54.197 52.037 0.085 0.000 0.679 27 A CB -0.578 18.485 19.000 0.105 0.000 0.795 27 A HN 2.656 nan 8.150 nan 0.000 0.458 28 G N -1.737 107.107 108.800 0.074 0.000 2.552 28 G HA2 0.199 4.159 3.960 0.000 0.000 0.265 28 G HA3 0.199 4.159 3.960 0.000 0.000 0.265 28 G C 1.315 176.274 174.900 0.098 0.000 1.234 28 G CA 0.804 45.950 45.100 0.077 0.000 0.944 28 G HN 2.378 nan 8.290 nan 0.000 0.568 29 G N -1.841 107.039 108.800 0.134 0.000 2.523 29 G HA2 0.179 4.139 3.960 0.000 0.000 0.271 29 G HA3 0.179 4.139 3.960 0.000 0.000 0.271 29 G C 1.984 177.014 174.900 0.216 0.000 1.146 29 G CA 2.022 47.224 45.100 0.170 0.000 0.961 29 G HN 2.455 nan 8.290 nan 0.000 0.549 30 G N 0.229 109.056 108.800 0.043 0.000 2.418 30 G HA2 0.074 4.034 3.960 0.000 0.000 0.217 30 G HA3 0.074 4.034 3.960 0.000 0.000 0.217 30 G C 0.686 175.581 174.900 -0.008 0.000 1.158 30 G CA 1.471 46.522 45.100 -0.081 0.000 0.771 30 G HN 0.822 nan 8.290 nan 0.000 0.545 31 D N -0.243 120.185 120.400 0.047 0.000 2.344 31 D HA 0.145 4.785 4.640 0.000 0.000 0.253 31 D C 0.790 177.081 176.300 -0.015 0.000 1.255 31 D CA -0.527 53.515 54.000 0.070 0.000 0.894 31 D CB 0.490 41.360 40.800 0.116 0.000 1.067 31 D HN 0.300 nan 8.370 nan 0.000 0.492 32 Y N 1.878 122.197 120.300 0.032 0.000 2.274 32 Y HA -0.143 4.407 4.550 0.000 0.000 0.290 32 Y C 1.601 177.275 175.900 -0.377 0.000 1.145 32 Y CA 1.163 59.117 58.100 -0.243 0.000 1.203 32 Y CB -0.192 38.011 38.460 -0.429 0.000 0.984 32 Y HN 0.610 nan 8.280 nan 0.000 0.533 33 H N -2.305 116.849 119.070 0.139 0.000 2.542 33 H HA 0.148 4.704 4.556 0.000 0.000 0.283 33 H C -0.147 175.136 175.328 -0.075 0.000 1.059 33 H CA -0.229 55.787 56.048 -0.054 0.000 1.162 33 H CB 0.199 29.930 29.762 -0.052 0.000 1.539 33 H HN -0.000 nan 8.280 nan 0.000 0.543 34 D N 2.026 122.450 120.400 0.039 0.000 2.713 34 D HA 0.053 4.693 4.640 0.000 0.000 0.229 34 D C -0.078 176.215 176.300 -0.011 0.000 1.136 34 D CA -0.072 53.942 54.000 0.023 0.000 1.010 34 D CB 0.084 40.919 40.800 0.059 0.000 1.084 34 D HN 0.269 nan 8.370 nan 0.000 0.495 35 Q N -0.281 119.480 119.800 -0.064 0.000 2.576 35 Q HA 0.607 4.947 4.340 0.000 0.000 0.249 35 Q C 0.746 176.747 176.000 0.001 0.000 1.041 35 Q CA -1.068 54.700 55.803 -0.059 0.000 0.928 35 Q CB 0.393 28.973 28.738 -0.263 0.000 1.302 35 Q HN 0.292 nan 8.270 nan 0.000 0.504 36 G N -0.808 108.029 108.800 0.062 0.000 2.535 36 G HA2 0.461 4.421 3.960 0.000 0.000 0.282 36 G HA3 0.461 4.421 3.960 0.000 0.000 0.282 36 G C -0.011 174.919 174.900 0.050 0.000 1.350 36 G CA -0.109 45.025 45.100 0.058 0.000 1.039 36 G HN 0.468 nan 8.290 nan 0.000 0.509 37 G N -1.473 107.352 108.800 0.041 0.000 2.614 37 G HA2 0.279 4.239 3.960 0.000 0.000 0.239 37 G HA3 0.279 4.239 3.960 0.000 0.000 0.239 37 G C 0.536 175.471 174.900 0.059 0.000 1.240 37 G CA 0.224 45.346 45.100 0.037 0.000 0.842 37 G HN 0.786 nan 8.290 nan 0.000 0.584 38 N N -0.606 118.127 118.700 0.055 0.000 2.714 38 N HA -0.174 4.566 4.740 0.000 0.000 0.250 38 N C 0.032 175.588 175.510 0.078 0.000 1.117 38 N CA 0.935 54.022 53.050 0.061 0.000 0.719 38 N CB -1.043 37.470 38.487 0.043 0.000 1.081 38 N HN 0.728 nan 8.380 nan 0.000 0.557 39 H N 0.461 119.532 119.070 0.001 0.000 2.582 39 H HA 0.012 4.568 4.556 0.000 0.000 0.345 39 H C 1.613 176.937 175.328 -0.006 0.000 1.104 39 H CA 0.073 56.110 56.048 -0.019 0.000 1.390 39 H CB 0.317 30.006 29.762 -0.121 0.000 1.461 39 H HN 0.380 nan 8.280 nan 0.000 0.551 40 W N 5.412 126.793 121.300 0.136 0.000 2.331 40 W HA -0.173 4.487 4.660 0.000 0.000 0.291 40 W C 1.017 177.670 176.519 0.225 0.000 1.214 40 W CA 0.662 58.109 57.345 0.170 0.000 1.228 40 W CB -0.704 28.821 29.460 0.108 0.000 1.135 40 W HN 0.550 nan 8.180 nan 0.000 0.537 41 I N 1.321 121.390 120.570 -0.834 0.000 3.001 41 I HA -0.172 3.998 4.170 0.000 0.000 0.268 41 I C 1.222 177.036 176.117 -0.505 0.000 1.267 41 I CA 1.719 62.275 61.300 -1.240 0.000 1.472 41 I CB -0.362 36.821 38.000 -1.361 0.000 1.089 41 I HN -0.152 nan 8.210 nan 0.000 0.468 42 D N -0.289 119.958 120.400 -0.255 0.000 2.469 42 D HA -0.006 4.634 4.640 0.000 0.000 0.215 42 D C 0.047 176.318 176.300 -0.049 0.000 1.154 42 D CA -0.108 53.785 54.000 -0.178 0.000 0.832 42 D CB 0.100 40.807 40.800 -0.154 0.000 1.008 42 D HN 0.089 nan 8.370 nan 0.000 0.506 43 D N 0.215 120.648 120.400 0.055 0.000 2.470 43 D HA -0.007 4.633 4.640 0.000 0.000 0.226 43 D C -0.029 176.409 176.300 0.231 0.000 1.196 43 D CA 0.207 54.294 54.000 0.145 0.000 0.979 43 D CB -0.543 40.375 40.800 0.196 0.000 1.059 43 D HN 0.145 nan 8.370 nan 0.000 0.515 44 H N 3.685 122.771 119.070 0.026 0.000 2.604 44 H HA -0.171 4.385 4.556 0.000 0.000 0.321 44 H C -0.648 174.700 175.328 0.032 0.000 1.132 44 H CA 0.218 56.259 56.048 -0.012 0.000 1.129 44 H CB -0.772 28.922 29.762 -0.113 0.000 1.526 44 H HN 0.405 nan 8.280 nan 0.000 0.415 45 I N 0.924 121.469 120.570 -0.040 0.000 2.395 45 I HA 0.251 4.421 4.170 0.000 0.000 0.289 45 I C 1.431 177.476 176.117 -0.119 0.000 1.023 45 I CA -0.095 61.136 61.300 -0.114 0.000 1.350 45 I CB 1.100 39.001 38.000 -0.164 0.000 1.409 45 I HN 0.380 nan 8.210 nan 0.000 0.507 46 A N 5.661 128.439 122.820 -0.070 0.000 2.520 46 A HA 0.460 4.780 4.320 0.000 0.000 0.245 46 A C 0.580 178.242 177.584 0.130 0.000 1.072 46 A CA 0.101 52.154 52.037 0.027 0.000 0.761 46 A CB -0.133 18.911 19.000 0.073 0.000 1.004 46 A HN 0.897 nan 8.150 nan 0.000 0.499 47 T N -0.282 114.366 114.554 0.156 0.000 2.841 47 T HA 0.642 4.992 4.350 0.000 0.000 0.296 47 T C -2.483 172.278 174.700 0.102 0.000 1.166 47 T CA -1.491 60.778 62.100 0.283 0.000 1.007 47 T CB 1.470 70.552 68.868 0.357 0.000 1.253 47 T HN 0.149 nan 8.240 nan 0.000 0.511 48 P HA -0.045 nan 4.420 nan 0.000 0.220 48 P C 1.347 178.548 177.300 -0.165 0.000 1.144 48 P CA 1.131 64.161 63.100 -0.116 0.000 0.800 48 P CB 0.003 31.589 31.700 -0.190 0.000 0.772 49 M N -1.625 117.877 119.600 -0.164 0.000 2.516 49 M HA 0.059 4.539 4.480 0.000 0.000 0.259 49 M C 1.833 178.151 176.300 0.030 0.000 1.146 49 M CA 1.044 56.291 55.300 -0.089 0.000 1.122 49 M CB -1.287 31.117 32.600 -0.327 0.000 1.341 49 M HN -0.017 nan 8.290 nan 0.000 0.478 50 S N 1.224 116.921 115.700 -0.005 0.000 2.547 50 S HA -0.134 4.336 4.470 0.000 0.000 0.235 50 S C 1.513 175.988 174.600 -0.208 0.000 0.980 50 S CA 0.786 58.985 58.200 -0.002 0.000 0.941 50 S CB -0.547 62.668 63.200 0.025 0.000 0.763 50 S HN 0.633 nan 8.310 nan 0.000 0.532 51 K N -0.753 119.309 120.400 -0.564 0.000 2.486 51 K HA 0.073 4.393 4.320 0.000 0.000 0.194 51 K C -0.573 175.679 176.600 -0.581 0.000 1.033 51 K CA 0.215 55.859 56.287 -1.071 0.000 1.004 51 K CB -0.298 31.605 32.500 -0.996 0.000 0.798 51 K HN 0.401 nan 8.250 nan 0.000 0.495 52 Y N 2.035 122.269 120.300 -0.111 0.000 2.331 52 Y HA 0.245 4.795 4.550 0.000 0.000 0.338 52 Y C 1.325 177.227 175.900 0.003 0.000 0.992 52 Y CA -1.799 56.307 58.100 0.009 0.000 1.121 52 Y CB 1.577 40.146 38.460 0.182 0.000 1.184 52 Y HN -0.020 nan 8.280 nan 0.000 0.469 53 R N 0.187 120.768 120.500 0.136 0.000 2.152 53 R HA -0.128 4.212 4.340 0.000 0.000 0.232 53 R C 0.073 176.342 176.300 -0.051 0.000 1.117 53 R CA 1.956 58.087 56.100 0.052 0.000 0.981 53 R CB -0.011 30.323 30.300 0.056 0.000 0.870 53 R HN 0.520 nan 8.270 nan 0.000 0.451 54 D N 0.184 120.450 120.400 -0.223 0.000 2.264 54 D HA -0.123 4.517 4.640 0.000 0.000 0.208 54 D C 0.415 176.398 176.300 -0.528 0.000 0.966 54 D CA 1.169 54.854 54.000 -0.525 0.000 0.864 54 D CB 0.043 40.261 40.800 -0.971 0.000 0.933 54 D HN 0.453 nan 8.370 nan 0.000 0.499 55 Y N -0.207 120.158 120.300 0.109 0.000 2.682 55 Y HA 0.257 4.806 4.550 -0.000 0.000 0.251 55 Y C 1.736 177.700 175.900 0.107 0.000 1.172 55 Y CA -0.638 57.550 58.100 0.147 0.000 1.186 55 Y CB 0.144 38.748 38.460 0.240 0.000 1.216 55 Y HN -0.117 nan 8.280 nan 0.000 0.540 56 E N 0.544 120.808 120.200 0.107 0.000 2.076 56 E HA -0.202 4.148 4.350 0.000 0.000 0.190 56 E C 1.858 178.344 176.600 -0.190 0.000 0.979 56 E CA 0.980 57.360 56.400 -0.033 0.000 0.807 56 E CB 0.358 30.060 29.700 0.003 0.000 0.761 56 E HN 0.319 nan 8.360 nan 0.000 0.454 57 Q N 0.400 120.164 119.800 -0.060 0.000 2.096 57 Q HA 0.098 4.438 4.340 0.000 0.000 0.197 57 Q C 0.094 176.070 176.000 -0.039 0.000 0.964 57 Q CA 0.729 56.523 55.803 -0.014 0.000 0.838 57 Q CB 0.339 29.112 28.738 0.057 0.000 0.906 57 Q HN 0.015 nan 8.270 nan 0.000 0.444 58 S N -0.741 114.939 115.700 -0.033 0.000 2.502 58 S HA 0.420 4.890 4.470 0.000 0.000 0.304 58 S C 0.185 174.695 174.600 -0.150 0.000 1.097 58 S CA -0.699 57.450 58.200 -0.085 0.000 1.045 58 S CB 0.843 64.003 63.200 -0.067 0.000 1.019 58 S HN 0.317 nan 8.310 nan 0.000 0.481 59 R N 2.370 122.667 120.500 -0.338 0.000 2.090 59 R HA -0.045 4.295 4.340 0.000 0.000 0.228 59 R C 1.882 177.586 176.300 -0.994 0.000 1.110 59 R CA 1.034 56.633 56.100 -0.836 0.000 0.973 59 R CB -0.180 29.648 30.300 -0.787 0.000 0.869 59 R HN 0.680 nan 8.270 nan 0.000 0.440 60 Q N 0.544 120.042 119.800 -0.503 0.000 2.197 60 Q HA -0.182 4.158 4.340 0.000 0.000 0.207 60 Q C 2.263 178.121 176.000 -0.236 0.000 0.984 60 Q CA 2.218 57.825 55.803 -0.327 0.000 0.869 60 Q CB -0.063 28.566 28.738 -0.181 0.000 0.906 60 Q HN 0.374 nan 8.270 nan 0.000 0.426 61 S N 0.346 115.952 115.700 -0.157 0.000 2.382 61 S HA -0.169 4.301 4.470 0.000 0.000 0.228 61 S C 1.683 176.375 174.600 0.153 0.000 1.027 61 S CA 1.189 59.412 58.200 0.038 0.000 0.991 61 S CB -0.587 62.688 63.200 0.126 0.000 0.823 61 S HN 0.574 nan 8.310 nan 0.000 0.469 62 F N 1.305 121.316 119.950 0.100 0.000 2.710 62 F HA 0.559 5.086 4.527 0.000 0.000 0.298 62 F C 1.398 177.132 175.800 -0.109 0.000 1.137 62 F CA -0.362 57.563 58.000 -0.125 0.000 1.444 62 F CB -0.766 38.081 39.000 -0.254 0.000 1.111 62 F HN 0.396 nan 8.300 nan 0.000 0.580 63 G N 1.063 109.799 108.800 -0.107 0.000 2.147 63 G HA2 -0.204 3.756 3.960 0.000 0.000 0.128 63 G HA3 -0.204 3.756 3.960 0.000 0.000 0.128 63 G C 0.688 175.555 174.900 -0.055 0.000 1.026 63 G CA 0.045 45.131 45.100 -0.023 0.000 0.693 63 G HN 0.468 nan 8.290 nan 0.000 0.499 64 I N 0.984 121.368 120.570 -0.310 0.000 3.083 64 I HA -0.082 4.088 4.170 0.000 0.000 0.273 64 I C 1.722 177.819 176.117 -0.034 0.000 1.297 64 I CA 1.671 62.866 61.300 -0.175 0.000 1.452 64 I CB 0.046 37.748 38.000 -0.496 0.000 1.078 64 I HN 0.438 nan 8.210 nan 0.000 0.484 65 N N -0.234 118.437 118.700 -0.049 0.000 2.159 65 N HA -0.058 4.682 4.740 0.000 0.000 0.217 65 N C 1.265 176.789 175.510 0.022 0.000 1.223 65 N CA 0.639 53.692 53.050 0.005 0.000 0.896 65 N CB -0.538 37.936 38.487 -0.022 0.000 1.064 65 N HN 0.240 nan 8.380 nan 0.000 0.518 66 V N -1.300 118.622 119.914 0.013 0.000 2.970 66 V HA 0.058 4.178 4.120 0.000 0.000 0.260 66 V C 1.739 177.834 176.094 0.001 0.000 1.100 66 V CA 0.814 63.119 62.300 0.008 0.000 1.122 66 V CB -0.743 31.081 31.823 0.001 0.000 0.721 66 V HN 0.135 nan 8.190 nan 0.000 0.483 67 L N 1.035 122.267 121.223 0.016 0.000 2.102 67 L HA 0.561 4.901 4.340 0.000 0.000 0.202 67 L C 1.708 178.591 176.870 0.023 0.000 1.076 67 L CA 0.907 55.747 54.840 0.000 0.000 0.761 67 L CB -1.224 40.842 42.059 0.011 0.000 0.921 67 L HN 0.622 nan 8.230 nan 0.000 0.444 68 G N 0.026 108.870 108.800 0.072 0.000 2.693 68 G HA2 -0.239 3.721 3.960 0.000 0.000 0.226 68 G HA3 -0.239 3.721 3.960 0.000 0.000 0.226 68 G C -0.217 174.764 174.900 0.136 0.000 1.354 68 G CA -0.375 44.795 45.100 0.117 0.000 0.873 68 G HN 0.096 nan 8.290 nan 0.000 0.562 69 T N 0.672 115.328 114.554 0.170 0.000 2.884 69 T HA 0.455 4.805 4.350 0.000 0.000 0.298 69 T C 0.371 175.199 174.700 0.214 0.000 0.998 69 T CA 0.276 62.472 62.100 0.161 0.000 1.124 69 T CB 1.319 70.271 68.868 0.140 0.000 0.931 69 T HN 0.999 nan 8.240 nan 0.000 0.531 70 L N 4.827 126.155 121.223 0.175 0.000 2.289 70 L HA 0.630 4.970 4.340 0.000 0.000 0.285 70 L C -1.131 175.861 176.870 0.204 0.000 1.049 70 L CA -0.374 54.589 54.840 0.205 0.000 0.804 70 L CB 0.471 42.621 42.059 0.153 0.000 1.195 70 L HN 0.497 nan 8.230 nan 0.000 0.428 71 I N 5.471 126.215 120.570 0.290 0.000 2.404 71 I HA 0.527 4.697 4.170 0.000 0.000 0.293 71 I C -0.665 175.651 176.117 0.330 0.000 0.992 71 I CA -0.511 60.999 61.300 0.351 0.000 1.149 71 I CB 1.921 40.203 38.000 0.470 0.000 1.315 71 I HN 0.230 nan 8.210 nan 0.000 0.446 72 V N 5.272 125.355 119.914 0.282 0.000 2.483 72 V HA 0.459 4.579 4.120 0.000 0.000 0.297 72 V C -0.378 175.879 176.094 0.271 0.000 1.027 72 V CA -0.570 61.840 62.300 0.184 0.000 0.855 72 V CB 1.779 33.669 31.823 0.112 0.000 0.995 72 V HN 0.745 nan 8.190 nan 0.000 0.424 73 E N 3.114 123.440 120.200 0.211 0.000 2.238 73 E HA 0.729 5.079 4.350 0.000 0.000 0.267 73 E C -1.794 174.916 176.600 0.183 0.000 0.887 73 E CA -0.539 56.041 56.400 0.299 0.000 0.769 73 E CB 2.465 32.445 29.700 0.467 0.000 1.187 73 E HN 0.458 nan 8.360 nan 0.000 0.416 74 V N 3.553 123.589 119.914 0.204 0.000 2.487 74 V HA 0.324 4.444 4.120 0.000 0.000 0.298 74 V C -0.468 175.724 176.094 0.164 0.000 1.028 74 V CA -0.706 61.688 62.300 0.156 0.000 0.860 74 V CB 1.650 33.551 31.823 0.130 0.000 0.991 74 V HN 0.675 nan 8.190 nan 0.000 0.427 75 E N 3.212 123.506 120.200 0.157 0.000 2.165 75 E HA 0.694 5.044 4.350 0.000 0.000 0.266 75 E C -0.139 176.526 176.600 0.108 0.000 0.889 75 E CA -0.527 55.963 56.400 0.150 0.000 0.756 75 E CB 1.806 31.616 29.700 0.185 0.000 1.131 75 E HN 0.872 nan 8.360 nan 0.000 0.411 76 A N 3.426 126.299 122.820 0.089 0.000 2.327 76 A HA 0.056 4.376 4.320 0.000 0.000 0.255 76 A C 1.022 178.635 177.584 0.050 0.000 1.099 76 A CA 0.077 52.149 52.037 0.058 0.000 0.801 76 A CB 0.275 19.312 19.000 0.061 0.000 1.062 76 A HN 0.889 nan 8.150 nan 0.000 0.496 77 E N 0.512 120.728 120.200 0.026 0.000 2.285 77 E HA -0.178 4.172 4.350 0.000 0.000 0.194 77 E C 0.763 177.382 176.600 0.032 0.000 0.997 77 E CA 0.944 57.357 56.400 0.021 0.000 0.845 77 E CB -0.382 29.317 29.700 -0.001 0.000 0.782 77 E HN 0.733 nan 8.360 nan 0.000 0.491 78 N N 1.852 120.572 118.700 0.034 0.000 2.626 78 N HA -0.152 4.588 4.740 0.000 0.000 0.193 78 N C 0.252 175.788 175.510 0.044 0.000 1.213 78 N CA 0.746 53.817 53.050 0.035 0.000 0.914 78 N CB -0.264 38.243 38.487 0.032 0.000 0.994 78 N HN 0.288 nan 8.380 nan 0.000 0.447 79 R N -2.282 118.251 120.500 0.056 0.000 3.749 79 R HA -0.194 4.146 4.340 0.000 0.000 0.476 79 R C -0.354 175.989 176.300 0.072 0.000 0.814 79 R CA 1.186 57.326 56.100 0.067 0.000 1.494 79 R CB -1.713 28.620 30.300 0.056 0.000 2.164 79 R HN 0.453 nan 8.270 nan 0.000 0.473 80 Q N 1.369 121.209 119.800 0.067 0.000 2.349 80 Q HA 0.092 4.432 4.340 0.000 0.000 0.287 80 Q C 0.408 176.469 176.000 0.101 0.000 1.044 80 Q CA 1.234 57.082 55.803 0.076 0.000 0.918 80 Q CB 0.787 29.564 28.738 0.065 0.000 1.242 80 Q HN 0.267 nan 8.270 nan 0.000 0.405 81 T N -1.152 113.474 114.554 0.119 0.000 2.932 81 T HA 0.830 5.180 4.350 0.000 0.000 0.289 81 T C -0.110 174.711 174.700 0.202 0.000 1.039 81 T CA -0.690 61.506 62.100 0.161 0.000 1.024 81 T CB 2.003 70.973 68.868 0.169 0.000 1.090 81 T HN 0.601 nan 8.240 nan 0.000 0.496 82 G N 0.430 109.380 108.800 0.250 0.000 2.619 82 G HA2 0.763 4.723 3.960 0.000 0.000 0.296 82 G HA3 0.763 4.723 3.960 0.000 0.000 0.296 82 G C -1.461 173.702 174.900 0.438 0.000 1.334 82 G CA -1.218 44.081 45.100 0.331 0.000 0.934 82 G HN 1.052 nan 8.290 nan 0.000 0.476 83 F N -0.752 119.328 119.950 0.217 0.000 2.685 83 F HA 0.921 5.449 4.527 0.000 0.000 0.315 83 F C -0.393 175.527 175.800 0.201 0.000 1.126 83 F CA -1.035 57.088 58.000 0.204 0.000 0.950 83 F CB 1.589 40.715 39.000 0.210 0.000 1.360 83 F HN 0.993 nan 8.300 nan 0.000 0.469 84 A N 0.800 123.533 122.820 -0.145 0.000 2.588 84 A HA 0.811 5.131 4.320 0.000 0.000 0.290 84 A C -1.516 175.991 177.584 -0.129 0.000 1.136 84 A CA -0.262 51.522 52.037 -0.422 0.000 0.681 84 A CB 1.335 19.933 19.000 -0.670 0.000 1.282 84 A HN 2.033 nan 8.150 nan 0.000 0.421 85 V N -1.908 117.866 119.914 -0.234 0.000 2.864 85 V HA 0.994 5.114 4.120 0.000 0.000 0.314 85 V C -0.217 175.741 176.094 -0.227 0.000 1.073 85 V CA 0.305 62.519 62.300 -0.142 0.000 0.956 85 V CB 1.264 32.998 31.823 -0.147 0.000 1.023 85 V HN 1.874 nan 8.190 nan 0.000 0.435 86 S N 1.619 117.281 115.700 -0.063 0.000 2.873 86 S HA 0.666 5.136 4.470 0.000 0.000 0.303 86 S C -0.754 173.937 174.600 0.152 0.000 1.222 86 S CA 0.045 58.286 58.200 0.069 0.000 0.923 86 S CB 1.769 65.043 63.200 0.124 0.000 1.286 86 S HN 1.101 nan 8.310 nan 0.000 0.571 87 T N 1.622 116.324 114.554 0.247 0.000 2.977 87 T HA 0.761 5.111 4.350 0.000 0.000 0.346 87 T C 0.209 174.959 174.700 0.083 0.000 1.140 87 T CA 0.222 62.431 62.100 0.181 0.000 1.040 87 T CB 0.771 69.789 68.868 0.250 0.000 1.046 87 T HN 0.915 nan 8.240 nan 0.000 0.494 88 A N 1.761 124.628 122.820 0.078 0.000 1.784 88 A HA 0.711 5.031 4.320 0.000 0.000 0.185 88 A C 1.326 178.926 177.584 0.027 0.000 1.964 88 A CA 0.746 52.809 52.037 0.042 0.000 1.540 88 A CB -0.466 18.568 19.000 0.058 0.000 1.588 88 A HN 1.433 nan 8.150 nan 0.000 0.320 89 G N 0.433 109.274 108.800 0.068 0.000 2.556 89 G HA2 -0.414 3.546 3.960 0.000 0.000 0.283 89 G HA3 -0.414 3.546 3.960 0.000 0.000 0.283 89 G C 0.863 175.723 174.900 -0.067 0.000 1.177 89 G CA 1.309 46.424 45.100 0.025 0.000 0.978 89 G HN 0.901 nan 8.290 nan 0.000 0.554 90 E N -0.050 119.887 120.200 -0.438 0.000 2.077 90 E HA -0.031 4.319 4.350 0.000 0.000 0.193 90 E C 2.853 179.492 176.600 0.065 0.000 0.989 90 E CA 1.613 57.807 56.400 -0.344 0.000 0.800 90 E CB -0.194 29.109 29.700 -0.661 0.000 0.746 90 E HN 0.574 nan 8.360 nan 0.000 0.452 91 M N -0.163 119.433 119.600 -0.005 0.000 2.159 91 M HA -0.070 4.410 4.480 0.000 0.000 0.263 91 M C 2.355 178.700 176.300 0.075 0.000 1.063 91 M CA 1.465 56.779 55.300 0.024 0.000 1.110 91 M CB -0.261 32.312 32.600 -0.045 0.000 1.374 91 M HN 0.262 nan 8.290 nan 0.000 0.411 92 G N -0.583 108.262 108.800 0.075 0.000 2.422 92 G HA2 -0.177 3.784 3.960 0.000 0.000 0.218 92 G HA3 -0.177 3.784 3.960 0.000 0.000 0.218 92 G C 1.488 176.467 174.900 0.132 0.000 1.140 92 G CA 0.740 45.901 45.100 0.102 0.000 0.775 92 G HN 0.453 nan 8.290 nan 0.000 0.545 93 C N -0.338 119.070 119.300 0.179 0.000 2.429 93 C HA 0.035 4.495 4.460 0.000 0.000 0.277 93 C C 2.383 177.437 174.990 0.106 0.000 1.262 93 C CA 0.632 59.782 59.018 0.220 0.000 1.733 93 C CB -1.188 26.796 27.740 0.407 0.000 2.010 93 C HN 0.510 nan 8.230 nan 0.000 0.483 94 F N 1.447 121.269 119.950 -0.214 0.000 2.095 94 F HA -0.144 4.383 4.527 -0.000 0.000 0.298 94 F C 2.142 177.784 175.800 -0.264 0.000 1.104 94 F CA 1.728 59.348 58.000 -0.634 0.000 1.232 94 F CB -0.245 38.376 39.000 -0.633 0.000 0.987 94 F HN 0.135 nan 8.300 nan 0.000 0.475 95 I N -0.446 120.287 120.570 0.272 0.000 2.179 95 I HA -0.306 3.864 4.170 0.000 0.000 0.242 95 I C 2.219 178.404 176.117 0.112 0.000 1.088 95 I CA 1.207 62.669 61.300 0.270 0.000 1.357 95 I CB -0.600 37.544 38.000 0.241 0.000 1.051 95 I HN -0.015 nan 8.210 nan 0.000 0.409 96 V N 0.358 120.302 119.914 0.049 0.000 2.469 96 V HA -0.248 3.872 4.120 0.000 0.000 0.251 96 V C 2.105 178.137 176.094 -0.102 0.000 1.064 96 V CA 1.851 64.148 62.300 -0.005 0.000 1.066 96 V CB -0.583 31.245 31.823 0.010 0.000 0.667 96 V HN 0.468 nan 8.190 nan 0.000 0.461 97 E N -0.949 119.157 120.200 -0.156 0.000 2.447 97 E HA 0.065 4.416 4.350 0.000 0.000 0.204 97 E C 1.385 177.782 176.600 -0.338 0.000 0.977 97 E CA -0.008 56.255 56.400 -0.228 0.000 0.950 97 E CB 0.306 29.991 29.700 -0.026 0.000 0.975 97 E HN 0.446 nan 8.360 nan 0.000 0.496 98 K N -0.363 119.778 120.400 -0.431 0.000 2.374 98 K HA 0.173 4.493 4.320 0.000 0.000 0.202 98 K C 0.738 177.224 176.600 -0.189 0.000 1.040 98 K CA 0.211 56.215 56.287 -0.472 0.000 1.085 98 K CB 1.030 32.874 32.500 -1.093 0.000 0.873 98 K HN 0.258 nan 8.250 nan 0.000 0.539 99 H N -1.007 117.953 119.070 -0.183 0.000 2.039 99 H HA 0.246 4.802 4.556 0.000 0.000 0.141 99 H C 1.366 176.657 175.328 -0.062 0.000 1.103 99 H CA -0.149 55.876 56.048 -0.038 0.000 1.115 99 H CB 0.458 30.312 29.762 0.154 0.000 0.802 99 H HN -0.130 nan 8.280 nan 0.000 0.282 100 L N 2.691 123.963 121.223 0.082 0.000 2.376 100 L HA -0.097 4.243 4.340 0.000 0.000 0.219 100 L C 1.977 178.843 176.870 -0.007 0.000 1.133 100 L CA 0.837 55.725 54.840 0.080 0.000 0.816 100 L CB -0.369 41.721 42.059 0.052 0.000 0.933 100 L HN 0.528 nan 8.230 nan 0.000 0.449 101 N N 1.667 120.270 118.700 -0.161 0.000 2.244 101 N HA -0.252 4.488 4.740 0.000 0.000 0.183 101 N C 1.837 177.205 175.510 -0.236 0.000 1.016 101 N CA 1.176 54.092 53.050 -0.225 0.000 0.866 101 N CB -0.475 37.715 38.487 -0.494 0.000 0.980 101 N HN 0.465 nan 8.380 nan 0.000 0.430 102 R N 0.301 120.579 120.500 -0.370 0.000 2.170 102 R HA -0.112 4.228 4.340 0.000 0.000 0.242 102 R C 0.919 176.913 176.300 -0.510 0.000 1.145 102 R CA 1.494 57.309 56.100 -0.475 0.000 0.984 102 R CB -0.668 29.278 30.300 -0.590 0.000 0.869 102 R HN 0.231 nan 8.270 nan 0.000 0.455 103 F N 0.100 120.038 119.950 -0.020 0.000 2.656 103 F HA 0.300 4.827 4.527 0.000 0.000 0.291 103 F C 1.834 177.613 175.800 -0.034 0.000 1.122 103 F CA -0.217 57.767 58.000 -0.026 0.000 1.427 103 F CB -0.036 38.944 39.000 -0.033 0.000 1.125 103 F HN -0.120 nan 8.300 nan 0.000 0.583 104 I N -0.318 120.307 120.570 0.092 0.000 2.429 104 I HA -0.054 4.116 4.170 0.000 0.000 0.247 104 I C 0.598 176.723 176.117 0.013 0.000 1.099 104 I CA 0.613 61.943 61.300 0.051 0.000 1.422 104 I CB -0.239 37.785 38.000 0.040 0.000 1.112 104 I HN -0.113 nan 8.210 nan 0.000 0.430 105 E N 1.021 121.214 120.200 -0.013 0.000 2.299 105 E HA 0.295 4.645 4.350 0.000 0.000 0.272 105 E C 0.752 177.334 176.600 -0.031 0.000 1.043 105 E CA 0.721 57.108 56.400 -0.022 0.000 0.895 105 E CB 0.469 30.159 29.700 -0.016 0.000 1.011 105 E HN 0.439 nan 8.360 nan 0.000 0.432 106 G N 3.356 112.135 108.800 -0.035 0.000 2.201 106 G HA2 -0.227 3.733 3.960 0.000 0.000 0.212 106 G HA3 -0.227 3.733 3.960 0.000 0.000 0.212 106 G C 0.255 175.140 174.900 -0.025 0.000 0.994 106 G CA -0.408 44.672 45.100 -0.035 0.000 0.644 106 G HN 0.397 nan 8.290 nan 0.000 0.508 107 K N -0.135 120.252 120.400 -0.021 0.000 2.117 107 K HA 0.500 4.820 4.320 0.000 0.000 0.240 107 K C 0.772 177.349 176.600 -0.038 0.000 1.031 107 K CA -0.050 56.221 56.287 -0.027 0.000 0.909 107 K CB 1.092 33.577 32.500 -0.025 0.000 1.097 107 K HN 0.275 nan 8.250 nan 0.000 0.492 108 C N 1.001 120.269 119.300 -0.053 0.000 2.657 108 C HA 0.022 4.482 4.460 0.000 0.000 0.404 108 C C 2.364 177.300 174.990 -0.090 0.000 1.291 108 C CA -0.451 58.531 59.018 -0.061 0.000 2.218 108 C CB -0.135 27.562 27.740 -0.073 0.000 2.687 108 C HN 0.654 nan 8.230 nan 0.000 0.634 109 V N 2.862 122.740 119.914 -0.060 0.000 2.688 109 V HA -0.064 4.056 4.120 0.000 0.000 0.256 109 V C 1.805 177.728 176.094 -0.286 0.000 1.084 109 V CA 2.390 64.654 62.300 -0.060 0.000 1.103 109 V CB -1.314 30.567 31.823 0.096 0.000 0.688 109 V HN 1.030 nan 8.190 nan 0.000 0.480 110 S N -1.252 114.196 115.700 -0.420 0.000 2.605 110 S HA 0.126 4.596 4.470 0.000 0.000 0.217 110 S C 0.661 174.907 174.600 -0.591 0.000 0.958 110 S CA 0.161 57.836 58.200 -0.875 0.000 0.919 110 S CB -0.326 62.458 63.200 -0.693 0.000 0.780 110 S HN 0.531 nan 8.310 nan 0.000 0.507 111 D N 1.557 121.734 120.400 -0.372 0.000 2.881 111 D HA 0.382 5.022 4.640 0.000 0.000 0.240 111 D C 0.933 177.087 176.300 -0.244 0.000 1.249 111 D CA -0.084 53.765 54.000 -0.251 0.000 0.839 111 D CB -0.099 40.613 40.800 -0.146 0.000 1.042 111 D HN 0.444 nan 8.370 nan 0.000 0.475 112 I N -0.077 120.269 120.570 -0.374 0.000 2.235 112 I HA -0.197 3.973 4.170 0.000 0.000 0.241 112 I C 2.157 178.173 176.117 -0.167 0.000 1.085 112 I CA 0.789 61.874 61.300 -0.359 0.000 1.378 112 I CB 0.082 37.637 38.000 -0.742 0.000 1.076 112 I HN -0.075 nan 8.210 nan 0.000 0.415 113 K N 0.543 120.856 120.400 -0.146 0.000 2.063 113 K HA -0.227 4.093 4.320 0.000 0.000 0.208 113 K C 2.064 178.677 176.600 0.021 0.000 1.048 113 K CA 1.437 57.718 56.287 -0.011 0.000 0.928 113 K CB -0.387 32.106 32.500 -0.011 0.000 0.713 113 K HN 0.139 nan 8.250 nan 0.000 0.442 114 L N 1.377 122.579 121.223 -0.036 0.000 2.017 114 L HA -0.121 4.219 4.340 0.000 0.000 0.208 114 L C 1.879 178.730 176.870 -0.032 0.000 1.073 114 L CA 1.600 56.420 54.840 -0.034 0.000 0.745 114 L CB -0.236 41.796 42.059 -0.045 0.000 0.894 114 L HN 0.149 nan 8.230 nan 0.000 0.432 115 I N -1.116 119.440 120.570 -0.023 0.000 2.315 115 I HA -0.294 3.876 4.170 0.000 0.000 0.248 115 I C 2.548 178.658 176.117 -0.011 0.000 1.117 115 I CA 1.267 62.565 61.300 -0.005 0.000 1.404 115 I CB -0.577 37.428 38.000 0.009 0.000 1.071 115 I HN 0.472 nan 8.210 nan 0.000 0.419 116 H N 0.755 119.780 119.070 -0.075 0.000 2.290 116 H HA -0.261 4.295 4.556 0.000 0.000 0.298 116 H C 1.796 177.067 175.328 -0.096 0.000 1.087 116 H CA 2.445 58.457 56.048 -0.059 0.000 1.291 116 H CB 0.046 29.802 29.762 -0.011 0.000 1.369 116 H HN 0.308 nan 8.280 nan 0.000 0.492 117 D N -0.243 120.109 120.400 -0.080 0.000 2.149 117 D HA -0.148 4.492 4.640 0.000 0.000 0.198 117 D C 2.375 178.531 176.300 -0.240 0.000 0.990 117 D CA 1.279 55.189 54.000 -0.150 0.000 0.839 117 D CB 0.096 40.856 40.800 -0.067 0.000 0.948 117 D HN 0.481 nan 8.370 nan 0.000 0.460 118 Q N -0.760 118.870 119.800 -0.283 0.000 2.079 118 Q HA -0.100 4.240 4.340 0.000 0.000 0.200 118 Q C 2.320 177.855 176.000 -0.774 0.000 0.974 118 Q CA 0.968 56.457 55.803 -0.522 0.000 0.840 118 Q CB -0.071 28.349 28.738 -0.530 0.000 0.898 118 Q HN 0.443 nan 8.270 nan 0.000 0.430 119 M N 0.258 119.518 119.600 -0.566 0.000 2.159 119 M HA -0.169 4.311 4.480 0.000 0.000 0.263 119 M C 2.118 178.187 176.300 -0.385 0.000 1.063 119 M CA 1.336 56.364 55.300 -0.454 0.000 1.110 119 M CB -0.266 32.185 32.600 -0.248 0.000 1.374 119 M HN 0.219 nan 8.290 nan 0.000 0.411 120 L N -0.491 120.507 121.223 -0.374 0.000 2.017 120 L HA -0.111 4.229 4.340 0.000 0.000 0.208 120 L C 2.740 179.476 176.870 -0.224 0.000 1.073 120 L CA 1.412 56.072 54.840 -0.301 0.000 0.745 120 L CB -1.278 40.596 42.059 -0.309 0.000 0.894 120 L HN 0.395 nan 8.230 nan 0.000 0.432 121 G N -0.555 108.110 108.800 -0.224 0.000 2.418 121 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 121 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 121 G C 1.681 176.534 174.900 -0.078 0.000 1.158 121 G CA 0.822 45.837 45.100 -0.141 0.000 0.771 121 G HN 0.476 nan 8.290 nan 0.000 0.545 122 A N 0.319 123.056 122.820 -0.139 0.000 2.021 122 A HA 0.153 4.473 4.320 0.000 0.000 0.216 122 A C 2.418 180.159 177.584 0.261 0.000 1.163 122 A CA 2.093 54.186 52.037 0.093 0.000 0.676 122 A CB -0.390 18.654 19.000 0.073 0.000 0.818 122 A HN 0.466 nan 8.150 nan 0.000 0.453 123 T N -3.473 111.039 114.554 -0.070 0.000 3.086 123 T HA 0.170 4.520 4.350 0.000 0.000 0.250 123 T C 1.587 176.023 174.700 -0.440 0.000 1.074 123 T CA 0.631 62.480 62.100 -0.418 0.000 0.988 123 T CB -0.229 68.229 68.868 -0.683 0.000 0.988 123 T HN 0.312 nan 8.240 nan 0.000 0.530 124 M N 1.622 121.149 119.600 -0.122 0.000 2.149 124 M HA -0.115 4.365 4.480 0.000 0.000 0.261 124 M C 2.017 178.315 176.300 -0.003 0.000 1.064 124 M CA 1.796 57.054 55.300 -0.071 0.000 1.102 124 M CB -0.321 32.276 32.600 -0.005 0.000 1.369 124 M HN 0.598 nan 8.290 nan 0.000 0.408 125 Y N -0.531 119.773 120.300 0.006 0.000 2.574 125 Y HA -0.162 4.388 4.550 -0.000 0.000 0.294 125 Y C 1.230 177.217 175.900 0.146 0.000 1.142 125 Y CA 1.005 59.151 58.100 0.077 0.000 1.314 125 Y CB -0.907 37.624 38.460 0.118 0.000 0.991 125 Y HN 0.509 nan 8.280 nan 0.000 0.555 126 Y N -1.441 118.553 120.300 -0.510 0.000 2.666 126 Y HA 0.363 4.913 4.550 0.000 0.000 0.260 126 Y C 1.684 177.445 175.900 -0.231 0.000 1.089 126 Y CA -0.234 57.613 58.100 -0.422 0.000 1.246 126 Y CB -0.561 37.521 38.460 -0.629 0.000 1.353 126 Y HN 0.070 nan 8.280 nan 0.000 0.558 127 S N 0.395 115.810 115.700 -0.473 0.000 2.436 127 S HA 0.115 4.585 4.470 0.000 0.000 0.228 127 S C 1.608 176.120 174.600 -0.148 0.000 1.014 127 S CA 0.364 58.366 58.200 -0.330 0.000 0.950 127 S CB -1.163 61.838 63.200 -0.331 0.000 0.784 127 S HN 0.705 nan 8.310 nan 0.000 0.504 128 G N 1.164 109.899 108.800 -0.108 0.000 2.925 128 G HA2 0.097 4.057 3.960 0.000 0.000 0.316 128 G HA3 0.097 4.057 3.960 0.000 0.000 0.316 128 G C 0.625 175.495 174.900 -0.050 0.000 0.265 128 G CA 0.475 45.537 45.100 -0.064 0.000 1.208 128 G HN 1.065 nan 8.290 nan 0.000 0.208 129 S N -0.467 115.211 115.700 -0.036 0.000 2.929 129 S HA -0.125 4.345 4.470 0.000 0.000 0.271 129 S C 1.475 176.085 174.600 0.016 0.000 1.295 129 S CA 1.709 59.912 58.200 0.005 0.000 1.277 129 S CB -1.538 61.673 63.200 0.019 0.000 1.557 129 S HN 2.734 nan 8.310 nan 0.000 0.666 130 G N -0.960 107.835 108.800 -0.008 0.000 2.356 130 G HA2 0.590 4.550 3.960 0.000 0.000 0.288 130 G HA3 0.590 4.550 3.960 0.000 0.000 0.288 130 G C 0.182 175.069 174.900 -0.022 0.000 1.302 130 G CA 0.788 45.898 45.100 0.016 0.000 0.887 130 G HN 1.854 nan 8.290 nan 0.000 0.521 131 G N -1.156 107.635 108.800 -0.015 0.000 2.498 131 G HA2 0.124 4.084 3.960 0.000 0.000 0.245 131 G HA3 0.124 4.084 3.960 0.000 0.000 0.245 131 G C 1.224 176.085 174.900 -0.065 0.000 1.204 131 G CA 0.736 45.790 45.100 -0.075 0.000 0.933 131 G HN 2.198 nan 8.290 nan 0.000 0.574 132 L N 0.746 121.927 121.223 -0.071 0.000 1.991 132 L HA -0.125 4.215 4.340 0.000 0.000 0.221 132 L C 3.189 180.054 176.870 -0.008 0.000 1.079 132 L CA 3.460 58.274 54.840 -0.043 0.000 0.778 132 L CB -0.905 41.133 42.059 -0.035 0.000 0.893 132 L HN 0.899 nan 8.230 nan 0.000 0.437 133 V N -0.972 118.933 119.914 -0.015 0.000 2.343 133 V HA -0.314 3.806 4.120 0.000 0.000 0.247 133 V C 2.483 178.556 176.094 -0.035 0.000 1.051 133 V CA 2.112 64.394 62.300 -0.030 0.000 1.036 133 V CB -0.671 31.065 31.823 -0.144 0.000 0.654 133 V HN 0.545 nan 8.190 nan 0.000 0.451 134 M N 0.671 120.259 119.600 -0.021 0.000 2.254 134 M HA -0.046 4.434 4.480 0.000 0.000 0.265 134 M C 1.809 178.166 176.300 0.095 0.000 1.066 134 M CA 1.390 56.707 55.300 0.028 0.000 1.123 134 M CB -0.727 31.907 32.600 0.056 0.000 1.388 134 M HN 0.324 nan 8.290 nan 0.000 0.425 135 N N -0.562 118.195 118.700 0.094 0.000 2.069 135 N HA -0.136 4.604 4.740 0.000 0.000 0.191 135 N C 1.574 177.157 175.510 0.122 0.000 1.031 135 N CA 2.151 55.292 53.050 0.153 0.000 0.852 135 N CB -1.026 37.509 38.487 0.081 0.000 1.018 135 N HN 0.373 nan 8.380 nan 0.000 0.423 136 T N 1.616 116.218 114.554 0.079 0.000 2.684 136 T HA -0.053 4.297 4.350 0.000 0.000 0.267 136 T C 2.103 176.840 174.700 0.061 0.000 1.036 136 T CA 0.904 63.045 62.100 0.070 0.000 1.148 136 T CB -0.354 68.552 68.868 0.064 0.000 0.863 136 T HN 0.170 nan 8.240 nan 0.000 0.436 137 I N 1.304 121.901 120.570 0.045 0.000 2.163 137 I HA -0.204 3.966 4.170 0.000 0.000 0.243 137 I C 2.674 178.858 176.117 0.112 0.000 1.085 137 I CA 1.143 62.471 61.300 0.048 0.000 1.347 137 I CB -0.350 37.644 38.000 -0.011 0.000 1.044 137 I HN 0.191 nan 8.210 nan 0.000 0.408 138 S N -0.425 115.349 115.700 0.124 0.000 2.382 138 S HA -0.224 4.246 4.470 0.000 0.000 0.228 138 S C 2.149 176.777 174.600 0.048 0.000 1.027 138 S CA 1.282 59.555 58.200 0.123 0.000 0.991 138 S CB -0.712 62.573 63.200 0.141 0.000 0.823 138 S HN 0.566 nan 8.310 nan 0.000 0.469 139 C N 1.638 120.957 119.300 0.032 0.000 2.442 139 C HA -0.060 4.400 4.460 0.000 0.000 0.279 139 C C 2.666 177.662 174.990 0.009 0.000 1.237 139 C CA 0.935 59.937 59.018 -0.027 0.000 1.722 139 C CB -1.339 26.410 27.740 0.015 0.000 2.056 139 C HN 0.428 nan 8.230 nan 0.000 0.469 140 V N 0.942 120.889 119.914 0.055 0.000 2.250 140 V HA -0.310 3.810 4.120 0.000 0.000 0.250 140 V C 2.113 178.265 176.094 0.097 0.000 1.060 140 V CA 2.820 65.165 62.300 0.075 0.000 1.030 140 V CB -1.038 30.828 31.823 0.072 0.000 0.643 140 V HN 0.666 nan 8.190 nan 0.000 0.445 141 D N -0.497 119.980 120.400 0.128 0.000 2.149 141 D HA -0.173 4.467 4.640 0.000 0.000 0.198 141 D C 1.974 178.437 176.300 0.273 0.000 0.990 141 D CA 1.415 55.525 54.000 0.183 0.000 0.839 141 D CB -0.097 40.828 40.800 0.208 0.000 0.948 141 D HN 0.431 nan 8.370 nan 0.000 0.460 142 L N -0.112 121.208 121.223 0.161 0.000 2.095 142 L HA 0.077 4.418 4.340 0.000 0.000 0.204 142 L C 2.640 179.658 176.870 0.246 0.000 1.080 142 L CA 0.766 55.713 54.840 0.177 0.000 0.759 142 L CB -0.525 41.316 42.059 -0.364 0.000 0.914 142 L HN 0.049 nan 8.230 nan 0.000 0.439 143 A N 0.472 123.352 122.820 0.099 0.000 1.940 143 A HA -0.250 4.070 4.320 0.000 0.000 0.221 143 A C 2.261 179.963 177.584 0.197 0.000 1.190 143 A CA 1.944 54.072 52.037 0.152 0.000 0.647 143 A CB -0.874 18.207 19.000 0.134 0.000 0.821 143 A HN 0.390 nan 8.150 nan 0.000 0.457 144 L N -3.365 117.955 121.223 0.162 0.000 2.109 144 L HA -0.154 4.186 4.340 0.000 0.000 0.207 144 L C 2.529 179.452 176.870 0.087 0.000 1.086 144 L CA 1.073 55.953 54.840 0.068 0.000 0.760 144 L CB -0.378 41.648 42.059 -0.055 0.000 0.910 144 L HN 0.615 nan 8.230 nan 0.000 0.437 145 W N 0.323 121.707 121.300 0.141 0.000 2.436 145 W HA -0.159 4.501 4.660 0.000 0.000 0.284 145 W C 2.316 178.821 176.519 -0.024 0.000 1.225 145 W CA 0.875 58.281 57.345 0.101 0.000 1.271 145 W CB -0.046 29.479 29.460 0.109 0.000 1.114 145 W HN 0.181 nan 8.180 nan 0.000 0.559 146 D N 0.131 120.717 120.400 0.311 0.000 2.078 146 D HA -0.205 4.435 4.640 0.000 0.000 0.193 146 D C 2.091 178.483 176.300 0.152 0.000 0.990 146 D CA 1.411 55.526 54.000 0.192 0.000 0.827 146 D CB -0.568 40.441 40.800 0.349 0.000 0.975 146 D HN -0.062 nan 8.370 nan 0.000 0.451 147 L N -0.026 121.311 121.223 0.191 0.000 1.991 147 L HA -0.197 4.143 4.340 0.000 0.000 0.221 147 L C 2.205 179.164 176.870 0.149 0.000 1.079 147 L CA 1.872 56.809 54.840 0.161 0.000 0.778 147 L CB -1.239 40.912 42.059 0.154 0.000 0.893 147 L HN 0.162 nan 8.230 nan 0.000 0.437 148 F N 0.352 120.293 119.950 -0.015 0.000 2.161 148 F HA -0.058 4.469 4.527 -0.000 0.000 0.300 148 F C 2.148 177.932 175.800 -0.026 0.000 1.089 148 F CA 1.608 59.576 58.000 -0.053 0.000 1.282 148 F CB -1.031 37.878 39.000 -0.152 0.000 1.010 148 F HN 0.152 nan 8.300 nan 0.000 0.485 149 G N -0.330 108.389 108.800 -0.135 0.000 2.421 149 G HA2 -0.185 3.775 3.960 0.000 0.000 0.217 149 G HA3 -0.185 3.775 3.960 0.000 0.000 0.217 149 G C 1.755 176.542 174.900 -0.187 0.000 1.143 149 G CA 0.519 45.463 45.100 -0.260 0.000 0.784 149 G HN 0.332 nan 8.290 nan 0.000 0.541 150 K N -0.003 120.348 120.400 -0.081 0.000 2.025 150 K HA 0.042 4.362 4.320 0.000 0.000 0.207 150 K C 2.537 179.110 176.600 -0.045 0.000 1.049 150 K CA 0.828 57.097 56.287 -0.030 0.000 0.933 150 K CB -0.329 32.199 32.500 0.046 0.000 0.714 150 K HN 0.132 nan 8.250 nan 0.000 0.438 151 V N 1.018 120.909 119.914 -0.039 0.000 2.392 151 V HA -0.224 3.896 4.120 0.000 0.000 0.249 151 V C 2.106 178.144 176.094 -0.093 0.000 1.059 151 V CA 1.573 63.854 62.300 -0.031 0.000 1.051 151 V CB -0.217 31.625 31.823 0.032 0.000 0.658 151 V HN 0.123 nan 8.190 nan 0.000 0.455 152 V N -0.320 119.465 119.914 -0.215 0.000 2.788 152 V HA 0.215 4.335 4.120 0.000 0.000 0.251 152 V C 1.635 177.633 176.094 -0.161 0.000 1.068 152 V CA 1.221 63.375 62.300 -0.244 0.000 1.090 152 V CB -0.433 31.097 31.823 -0.488 0.000 0.710 152 V HN 0.785 nan 8.190 nan 0.000 0.467 153 G N 0.737 109.454 108.800 -0.139 0.000 2.248 153 G HA2 -0.218 3.742 3.960 0.000 0.000 0.263 153 G HA3 -0.218 3.742 3.960 0.000 0.000 0.263 153 G C -0.378 174.455 174.900 -0.112 0.000 1.082 153 G CA 0.318 45.361 45.100 -0.095 0.000 0.863 153 G HN 0.398 nan 8.290 nan 0.000 0.495 154 L N 0.038 121.167 121.223 -0.156 0.000 2.434 154 L HA 0.533 4.873 4.340 0.000 0.000 0.260 154 L C -2.149 174.610 176.870 -0.185 0.000 0.983 154 L CA -2.558 52.180 54.840 -0.171 0.000 0.820 154 L CB 3.111 45.049 42.059 -0.202 0.000 1.361 154 L HN -0.069 nan 8.230 nan 0.000 0.410 155 P HA 0.025 nan 4.420 nan 0.000 0.271 155 P C 1.032 178.179 177.300 -0.255 0.000 1.216 155 P CA -0.106 62.891 63.100 -0.172 0.000 0.771 155 P CB 1.179 32.862 31.700 -0.027 0.000 0.864 156 V N 3.336 122.996 119.914 -0.424 0.000 2.280 156 V HA -0.322 3.799 4.120 0.000 0.000 0.258 156 V C 2.323 178.352 176.094 -0.109 0.000 1.081 156 V CA 2.785 64.855 62.300 -0.384 0.000 1.070 156 V CB -1.917 29.388 31.823 -0.863 0.000 0.666 156 V HN 0.673 nan 8.190 nan 0.000 0.450 157 Y N 0.965 121.312 120.300 0.079 0.000 2.315 157 Y HA -0.194 4.356 4.550 0.000 0.000 0.288 157 Y C 2.232 178.140 175.900 0.013 0.000 1.154 157 Y CA 1.842 59.984 58.100 0.071 0.000 1.229 157 Y CB -0.525 38.001 38.460 0.110 0.000 0.980 157 Y HN 0.181 nan 8.280 nan 0.000 0.540 158 K N 0.384 120.519 120.400 -0.441 0.000 2.166 158 K HA 0.102 4.423 4.320 0.000 0.000 0.201 158 K C 2.013 178.537 176.600 -0.126 0.000 1.052 158 K CA 0.880 56.957 56.287 -0.350 0.000 0.969 158 K CB -0.090 32.142 32.500 -0.446 0.000 0.761 158 K HN 0.328 nan 8.250 nan 0.000 0.459 159 L N 1.017 122.187 121.223 -0.088 0.000 2.043 159 L HA -0.215 4.125 4.340 0.000 0.000 0.212 159 L C 2.028 178.949 176.870 0.086 0.000 1.075 159 L CA 1.314 56.176 54.840 0.038 0.000 0.752 159 L CB -0.462 41.686 42.059 0.147 0.000 0.891 159 L HN 0.203 nan 8.230 nan 0.000 0.432 160 L N -0.504 120.742 121.223 0.038 0.000 2.551 160 L HA 0.005 4.345 4.340 0.000 0.000 0.228 160 L C 1.330 178.240 176.870 0.067 0.000 1.153 160 L CA 0.717 55.584 54.840 0.046 0.000 0.851 160 L CB -0.489 41.561 42.059 -0.015 0.000 0.959 160 L HN 0.573 nan 8.230 nan 0.000 0.451 161 G N -0.746 108.085 108.800 0.053 0.000 2.143 161 G HA2 0.059 4.019 3.960 0.000 0.000 0.175 161 G HA3 0.059 4.019 3.960 0.000 0.000 0.175 161 G C 0.460 175.400 174.900 0.067 0.000 1.004 161 G CA -0.266 44.866 45.100 0.054 0.000 0.671 161 G HN 0.780 nan 8.290 nan 0.000 0.512 162 G N -1.064 107.793 108.800 0.094 0.000 2.690 162 G HA2 0.485 4.445 3.960 0.000 0.000 0.686 162 G HA3 0.485 4.445 3.960 0.000 0.000 0.686 162 G C 0.370 175.397 174.900 0.212 0.000 1.277 162 G CA 0.768 45.970 45.100 0.171 0.000 0.799 162 G HN 2.176 nan 8.290 nan 0.000 0.613 163 A N -0.372 122.609 122.820 0.268 0.000 2.483 163 A HA 0.638 4.958 4.320 0.000 0.000 0.238 163 A C 1.744 179.332 177.584 0.006 0.000 1.070 163 A CA 0.923 52.973 52.037 0.021 0.000 0.770 163 A CB 0.656 19.573 19.000 -0.139 0.000 1.008 163 A HN 2.334 nan 8.150 nan 0.000 0.497 164 V N -0.559 119.335 119.914 -0.034 0.000 3.578 164 V HA 0.325 4.445 4.120 0.000 0.000 0.290 164 V C 0.496 176.563 176.094 -0.044 0.000 1.376 164 V CA 0.493 62.783 62.300 -0.017 0.000 1.083 164 V CB -1.253 30.575 31.823 0.007 0.000 0.911 164 V HN 0.924 nan 8.190 nan 0.000 0.433 165 R N -1.128 119.316 120.500 -0.093 0.000 2.673 165 R HA 0.511 4.851 4.340 0.000 0.000 0.281 165 R C -0.683 175.500 176.300 -0.195 0.000 0.991 165 R CA -0.584 55.446 56.100 -0.118 0.000 0.896 165 R CB 1.558 31.789 30.300 -0.114 0.000 1.201 165 R HN -0.053 nan 8.270 nan 0.000 0.457 166 D N 1.302 121.580 120.400 -0.205 0.000 2.218 166 D HA -0.131 4.509 4.640 0.000 0.000 0.204 166 D C -0.190 175.763 176.300 -0.577 0.000 0.976 166 D CA 1.643 55.419 54.000 -0.374 0.000 0.853 166 D CB 0.383 41.028 40.800 -0.259 0.000 0.939 166 D HN 0.702 nan 8.370 nan 0.000 0.481 167 E N -0.379 119.620 120.200 -0.335 0.000 2.343 167 E HA 0.436 4.786 4.350 0.000 0.000 0.278 167 E C -0.823 175.661 176.600 -0.193 0.000 0.910 167 E CA -0.717 55.524 56.400 -0.265 0.000 0.757 167 E CB 1.639 31.257 29.700 -0.138 0.000 1.218 167 E HN -0.142 nan 8.360 nan 0.000 0.435 168 I N 2.348 122.796 120.570 -0.204 0.000 2.396 168 I HA 0.065 4.235 4.170 0.000 0.000 0.289 168 I C 0.285 176.273 176.117 -0.216 0.000 1.056 168 I CA -0.313 60.817 61.300 -0.283 0.000 1.365 168 I CB 0.595 38.317 38.000 -0.464 0.000 1.407 168 I HN 0.396 nan 8.210 nan 0.000 0.509 169 Q N 5.568 125.250 119.800 -0.195 0.000 2.261 169 Q HA 0.492 4.833 4.340 0.000 0.000 0.252 169 Q C -1.250 174.667 176.000 -0.139 0.000 0.915 169 Q CA -0.172 55.596 55.803 -0.059 0.000 0.915 169 Q CB 1.571 30.317 28.738 0.013 0.000 1.204 169 Q HN 0.439 nan 8.270 nan 0.000 0.421 170 F N 1.388 121.396 119.950 0.096 0.000 2.546 170 F HA 0.378 4.905 4.527 0.000 0.000 0.320 170 F C -0.343 175.682 175.800 0.376 0.000 1.076 170 F CA -1.112 57.029 58.000 0.235 0.000 0.928 170 F CB 1.129 40.294 39.000 0.275 0.000 1.189 170 F HN 0.475 nan 8.300 nan 0.000 0.465 171 Y N 0.940 121.530 120.300 0.483 0.000 2.568 171 Y HA 0.910 5.460 4.550 0.000 0.000 0.327 171 Y C -0.911 175.089 175.900 0.167 0.000 1.163 171 Y CA -1.748 56.510 58.100 0.263 0.000 1.219 171 Y CB 0.930 39.444 38.460 0.089 0.000 1.308 171 Y HN 0.658 nan 8.280 nan 0.000 0.503 172 A N 1.259 124.028 122.820 -0.084 0.000 2.355 172 A HA 0.685 5.005 4.320 0.000 0.000 0.317 172 A C -0.916 176.609 177.584 -0.099 0.000 1.094 172 A CA -0.772 51.008 52.037 -0.428 0.000 0.764 172 A CB 0.919 19.235 19.000 -1.140 0.000 1.230 172 A HN 0.790 nan 8.150 nan 0.000 0.448 173 T N 1.274 115.767 114.554 -0.102 0.000 2.771 173 T HA 0.756 5.106 4.350 0.000 0.000 0.281 173 T C 0.366 174.862 174.700 -0.340 0.000 0.982 173 T CA 0.574 62.652 62.100 -0.036 0.000 0.978 173 T CB 1.237 70.184 68.868 0.133 0.000 0.930 173 T HN 1.969 nan 8.240 nan 0.000 0.447 174 G N 1.241 109.660 108.800 -0.636 0.000 2.357 174 G HA2 0.381 4.341 3.960 0.000 0.000 0.289 174 G HA3 0.381 4.341 3.960 0.000 0.000 0.289 174 G C 0.336 174.736 174.900 -0.833 0.000 1.302 174 G CA -0.156 43.989 45.100 -1.591 0.000 0.936 174 G HN 0.722 nan 8.290 nan 0.000 0.513 175 A N -0.873 121.470 122.820 -0.794 0.000 2.208 175 A HA 0.398 4.718 4.320 0.000 0.000 0.209 175 A C 1.221 178.715 177.584 -0.149 0.000 1.161 175 A CA 1.093 52.984 52.037 -0.243 0.000 0.782 175 A CB -0.097 18.895 19.000 -0.013 0.000 0.816 175 A HN 0.369 nan 8.150 nan 0.000 0.477 176 R N -0.608 119.770 120.500 -0.204 0.000 2.748 176 R HA 0.241 4.581 4.340 0.000 0.000 0.283 176 R C -2.523 173.728 176.300 -0.081 0.000 1.507 176 R CA -1.933 54.098 56.100 -0.115 0.000 1.666 176 R CB 0.096 30.334 30.300 -0.104 0.000 1.237 176 R HN 0.161 nan 8.270 nan 0.000 0.633 177 P HA -0.198 nan 4.420 nan 0.000 0.216 177 P C 0.773 178.028 177.300 -0.075 0.000 1.153 177 P CA 1.423 64.580 63.100 0.094 0.000 0.858 177 P CB 0.307 32.133 31.700 0.211 0.000 0.789 178 D N -0.032 120.293 120.400 -0.126 0.000 2.116 178 D HA -0.198 4.443 4.640 0.000 0.000 0.193 178 D C 1.947 178.142 176.300 -0.174 0.000 0.998 178 D CA 1.387 55.269 54.000 -0.197 0.000 0.836 178 D CB -1.435 39.289 40.800 -0.125 0.000 0.951 178 D HN 0.190 nan 8.370 nan 0.000 0.449 179 L N 0.175 121.339 121.223 -0.099 0.000 2.027 179 L HA -0.041 4.299 4.340 0.000 0.000 0.206 179 L C 2.773 179.636 176.870 -0.011 0.000 1.074 179 L CA 1.203 56.010 54.840 -0.056 0.000 0.745 179 L CB -0.661 41.377 42.059 -0.036 0.000 0.898 179 L HN 0.120 nan 8.230 nan 0.000 0.433 180 A N -0.049 122.781 122.820 0.017 0.000 1.978 180 A HA -0.248 4.072 4.320 0.000 0.000 0.220 180 A C 2.410 180.153 177.584 0.265 0.000 1.170 180 A CA 1.761 53.908 52.037 0.182 0.000 0.636 180 A CB -0.475 18.551 19.000 0.044 0.000 0.810 180 A HN 0.308 nan 8.150 nan 0.000 0.448 181 K N -0.191 120.143 120.400 -0.109 0.000 2.147 181 K HA -0.173 4.147 4.320 0.000 0.000 0.205 181 K C 1.733 178.258 176.600 -0.126 0.000 1.049 181 K CA 1.677 57.756 56.287 -0.347 0.000 0.936 181 K CB -0.135 31.765 32.500 -0.999 0.000 0.722 181 K HN 0.661 nan 8.250 nan 0.000 0.446 182 E N -0.069 120.076 120.200 -0.091 0.000 2.158 182 E HA -0.070 4.280 4.350 0.000 0.000 0.191 182 E C 1.805 178.388 176.600 -0.028 0.000 0.982 182 E CA 0.904 57.268 56.400 -0.061 0.000 0.823 182 E CB 0.058 29.723 29.700 -0.058 0.000 0.766 182 E HN 0.350 nan 8.360 nan 0.000 0.468 183 M N -0.849 118.769 119.600 0.029 0.000 2.619 183 M HA 0.098 4.578 4.480 0.000 0.000 0.251 183 M C 1.292 177.514 176.300 -0.130 0.000 1.106 183 M CA 0.991 56.285 55.300 -0.010 0.000 1.086 183 M CB 0.513 33.170 32.600 0.094 0.000 1.465 183 M HN 0.285 nan 8.290 nan 0.000 0.506 184 G N 0.225 108.996 108.800 -0.050 0.000 2.179 184 G HA2 -0.217 3.743 3.960 0.000 0.000 0.220 184 G HA3 -0.217 3.743 3.960 0.000 0.000 0.220 184 G C 0.026 174.878 174.900 -0.080 0.000 0.990 184 G CA -0.715 44.326 45.100 -0.097 0.000 0.646 184 G HN 0.342 nan 8.290 nan 0.000 0.517 185 F N 1.006 120.990 119.950 0.056 0.000 2.626 185 F HA 0.265 4.792 4.527 0.000 0.000 0.354 185 F C 2.306 178.167 175.800 0.103 0.000 1.168 185 F CA 0.729 58.792 58.000 0.104 0.000 1.368 185 F CB 0.434 39.535 39.000 0.168 0.000 1.092 185 F HN 0.212 nan 8.300 nan 0.000 0.612 186 I N -0.651 119.977 120.570 0.096 0.000 3.251 186 I HA 0.394 4.564 4.170 0.000 0.000 0.277 186 I C 0.798 176.430 176.117 -0.808 0.000 1.268 186 I CA 0.667 61.753 61.300 -0.358 0.000 1.449 186 I CB -0.508 37.113 38.000 -0.632 0.000 1.083 186 I HN 0.506 nan 8.210 nan 0.000 0.464 187 G N -0.065 108.308 108.800 -0.711 0.000 2.506 187 G HA2 0.548 4.508 3.960 0.000 0.000 0.292 187 G HA3 0.548 4.508 3.960 0.000 0.000 0.292 187 G C -1.491 173.035 174.900 -0.624 0.000 1.425 187 G CA -0.222 44.122 45.100 -1.260 0.000 0.788 187 G HN 0.314 nan 8.290 nan 0.000 0.490 188 G N -0.490 108.022 108.800 -0.480 0.000 2.731 188 G HA2 0.601 4.561 3.960 0.000 0.000 0.298 188 G HA3 0.601 4.561 3.960 0.000 0.000 0.298 188 G C -1.307 173.541 174.900 -0.087 0.000 1.424 188 G CA -0.598 44.480 45.100 -0.037 0.000 1.029 188 G HN 0.592 nan 8.290 nan 0.000 0.518 189 K N 2.289 122.679 120.400 -0.016 0.000 2.307 189 K HA 0.667 4.987 4.320 0.000 0.000 0.263 189 K C -0.266 176.322 176.600 -0.019 0.000 0.973 189 K CA -0.629 55.627 56.287 -0.052 0.000 0.846 189 K CB 1.149 33.703 32.500 0.091 0.000 1.100 189 K HN 0.431 nan 8.250 nan 0.000 0.438 190 M N 5.577 125.167 119.600 -0.018 0.000 2.472 190 M HA 0.415 4.895 4.480 0.000 0.000 0.331 190 M C -2.136 174.201 176.300 0.062 0.000 1.170 190 M CA -2.283 53.017 55.300 0.001 0.000 1.009 190 M CB 1.761 34.379 32.600 0.031 0.000 1.672 190 M HN 0.490 nan 8.290 nan 0.000 0.453 191 P HA 0.068 nan 4.420 nan 0.000 0.269 191 P C -0.655 176.575 177.300 -0.117 0.000 1.215 191 P CA -0.229 62.894 63.100 0.038 0.000 0.780 191 P CB 0.168 31.897 31.700 0.048 0.000 0.898 192 T N -1.162 113.363 114.554 -0.049 0.000 2.904 192 T HA 0.234 4.584 4.350 0.000 0.000 0.290 192 T C 0.835 175.386 174.700 -0.249 0.000 1.018 192 T CA -0.254 61.833 62.100 -0.023 0.000 1.075 192 T CB 0.569 69.530 68.868 0.156 0.000 0.986 192 T HN 0.419 nan 8.240 nan 0.000 0.523 193 H N -0.268 118.809 119.070 0.013 0.000 3.058 193 H HA 0.214 4.770 4.556 0.000 0.000 0.258 193 H C -0.561 174.428 175.328 -0.566 0.000 1.015 193 H CA -0.182 55.688 56.048 -0.298 0.000 1.210 193 H CB 0.464 29.943 29.762 -0.472 0.000 1.481 193 H HN 0.622 nan 8.280 nan 0.000 0.492 194 W N 0.696 122.169 121.300 0.289 0.000 2.781 194 W HA 0.584 5.244 4.660 0.000 0.000 0.345 194 W C 0.488 177.025 176.519 0.030 0.000 1.085 194 W CA -0.855 56.589 57.345 0.165 0.000 1.198 194 W CB 1.294 30.849 29.460 0.160 0.000 1.423 194 W HN -0.028 nan 8.180 nan 0.000 0.532 195 G N 0.393 109.157 108.800 -0.058 0.000 3.108 195 G HA2 0.501 4.461 3.960 0.000 0.000 0.268 195 G HA3 0.501 4.461 3.960 0.000 0.000 0.268 195 G C -2.286 172.070 174.900 -0.906 0.000 1.361 195 G CA -1.456 43.391 45.100 -0.423 0.000 1.047 195 G HN 0.148 nan 8.290 nan 0.000 0.540 196 P HA -0.211 nan 4.420 nan 0.000 0.216 196 P C 1.568 178.754 177.300 -0.190 0.000 1.154 196 P CA 1.895 64.618 63.100 -0.628 0.000 0.865 196 P CB -0.118 31.423 31.700 -0.265 0.000 0.789 197 H N -1.707 117.285 119.070 -0.131 0.000 2.518 197 H HA -0.022 4.534 4.556 0.000 0.000 0.289 197 H C 0.667 176.019 175.328 0.040 0.000 1.051 197 H CA 1.085 57.114 56.048 -0.033 0.000 1.280 197 H CB -0.948 28.788 29.762 -0.044 0.000 1.380 197 H HN 0.190 nan 8.280 nan 0.000 0.566 198 D N 0.801 121.019 120.400 -0.304 0.000 2.350 198 D HA 0.140 4.780 4.640 0.000 0.000 0.213 198 D C 1.537 177.855 176.300 0.030 0.000 1.031 198 D CA 0.853 54.796 54.000 -0.095 0.000 0.861 198 D CB 0.522 41.300 40.800 -0.036 0.000 0.926 198 D HN 0.592 nan 8.370 nan 0.000 0.520 199 G N 2.006 110.877 108.800 0.118 0.000 2.582 199 G HA2 -0.349 3.611 3.960 0.000 0.000 0.288 199 G HA3 -0.349 3.611 3.960 0.000 0.000 0.288 199 G C 0.655 175.651 174.900 0.160 0.000 1.247 199 G CA 0.369 45.567 45.100 0.163 0.000 0.972 199 G HN 0.169 nan 8.290 nan 0.000 0.557 200 D N 0.665 121.099 120.400 0.057 0.000 2.178 200 D HA 0.003 4.643 4.640 0.000 0.000 0.202 200 D C 2.791 179.076 176.300 -0.024 0.000 0.974 200 D CA 1.753 55.757 54.000 0.006 0.000 0.841 200 D CB -0.426 40.368 40.800 -0.009 0.000 0.953 200 D HN 0.704 nan 8.370 nan 0.000 0.478 201 A N 1.541 124.329 122.820 -0.052 0.000 1.883 201 A HA -0.086 4.234 4.320 0.000 0.000 0.217 201 A C 2.459 179.915 177.584 -0.214 0.000 1.186 201 A CA 2.131 54.084 52.037 -0.140 0.000 0.624 201 A CB -1.242 17.651 19.000 -0.180 0.000 0.822 201 A HN 0.297 nan 8.150 nan 0.000 0.444 202 G N 0.011 108.735 108.800 -0.127 0.000 2.469 202 G HA2 -0.252 3.708 3.960 0.000 0.000 0.219 202 G HA3 -0.252 3.708 3.960 0.000 0.000 0.219 202 G C 1.506 176.495 174.900 0.149 0.000 1.150 202 G CA 1.350 46.470 45.100 0.034 0.000 0.763 202 G HN 0.483 nan 8.290 nan 0.000 0.561 203 I N 0.109 120.725 120.570 0.077 0.000 2.163 203 I HA -0.085 4.085 4.170 0.000 0.000 0.240 203 I C 2.757 178.888 176.117 0.022 0.000 1.081 203 I CA 1.344 62.637 61.300 -0.012 0.000 1.353 203 I CB -0.308 37.599 38.000 -0.155 0.000 1.054 203 I HN 0.128 nan 8.210 nan 0.000 0.407 204 R N 1.479 121.974 120.500 -0.009 0.000 2.133 204 R HA -0.278 4.062 4.340 0.000 0.000 0.245 204 R C 2.236 178.533 176.300 -0.004 0.000 1.137 204 R CA 2.080 58.175 56.100 -0.008 0.000 0.947 204 R CB -0.231 30.044 30.300 -0.042 0.000 0.865 204 R HN 0.256 nan 8.270 nan 0.000 0.437 205 K N -0.258 120.109 120.400 -0.056 0.000 2.026 205 K HA -0.130 4.190 4.320 0.000 0.000 0.208 205 K C 1.877 178.574 176.600 0.162 0.000 1.048 205 K CA 1.715 57.986 56.287 -0.026 0.000 0.929 205 K CB -0.096 32.218 32.500 -0.311 0.000 0.713 205 K HN 0.322 nan 8.250 nan 0.000 0.439 206 D N 0.221 120.774 120.400 0.256 0.000 2.149 206 D HA -0.059 4.581 4.640 0.000 0.000 0.201 206 D C 1.785 178.184 176.300 0.165 0.000 0.972 206 D CA 0.891 55.066 54.000 0.293 0.000 0.835 206 D CB 0.049 41.059 40.800 0.351 0.000 0.966 206 D HN 0.170 nan 8.370 nan 0.000 0.476 207 A N 1.161 124.057 122.820 0.127 0.000 1.933 207 A HA -0.046 4.274 4.320 0.000 0.000 0.218 207 A C 2.304 179.878 177.584 -0.016 0.000 1.175 207 A CA 1.926 54.030 52.037 0.112 0.000 0.628 207 A CB -0.492 18.612 19.000 0.172 0.000 0.814 207 A HN 0.225 nan 8.150 nan 0.000 0.444 208 A N -0.507 122.306 122.820 -0.011 0.000 1.930 208 A HA -0.109 4.211 4.320 0.000 0.000 0.217 208 A C 2.235 179.760 177.584 -0.098 0.000 1.175 208 A CA 1.743 53.732 52.037 -0.081 0.000 0.627 208 A CB -0.527 18.455 19.000 -0.030 0.000 0.815 208 A HN 0.651 nan 8.150 nan 0.000 0.443 209 M N -0.275 119.318 119.600 -0.012 0.000 2.229 209 M HA -0.090 4.390 4.480 0.000 0.000 0.264 209 M C 1.591 177.866 176.300 -0.041 0.000 1.063 209 M CA 1.687 56.992 55.300 0.009 0.000 1.114 209 M CB -0.138 32.529 32.600 0.112 0.000 1.387 209 M HN 0.190 nan 8.290 nan 0.000 0.420 210 V N 0.826 120.692 119.914 -0.079 0.000 2.346 210 V HA -0.128 3.992 4.120 0.000 0.000 0.244 210 V C 2.763 178.670 176.094 -0.312 0.000 1.037 210 V CA 1.633 63.864 62.300 -0.115 0.000 1.029 210 V CB -1.267 30.543 31.823 -0.021 0.000 0.663 210 V HN 0.628 nan 8.190 nan 0.000 0.454 211 A N 0.353 122.766 122.820 -0.679 0.000 1.908 211 A HA -0.338 3.983 4.320 0.000 0.000 0.218 211 A C 2.012 179.358 177.584 -0.397 0.000 1.181 211 A CA 2.430 53.867 52.037 -0.999 0.000 0.627 211 A CB -0.742 17.548 19.000 -1.184 0.000 0.818 211 A HN 0.628 nan 8.150 nan 0.000 0.445 212 D N -1.025 119.227 120.400 -0.247 0.000 2.097 212 D HA -0.142 4.498 4.640 0.000 0.000 0.195 212 D C 1.888 178.133 176.300 -0.092 0.000 0.989 212 D CA 1.551 55.473 54.000 -0.130 0.000 0.827 212 D CB -0.142 40.606 40.800 -0.087 0.000 0.966 212 D HN 0.295 nan 8.370 nan 0.000 0.456 213 M N -0.237 119.316 119.600 -0.079 0.000 2.492 213 M HA 0.047 4.527 4.480 0.000 0.000 0.262 213 M C 2.020 178.318 176.300 -0.003 0.000 1.090 213 M CA 0.506 55.787 55.300 -0.032 0.000 1.110 213 M CB -0.366 32.235 32.600 0.002 0.000 1.407 213 M HN 0.017 nan 8.290 nan 0.000 0.470 214 R N 1.328 121.814 120.500 -0.024 0.000 2.073 214 R HA -0.079 4.261 4.340 0.000 0.000 0.229 214 R C 1.999 178.311 176.300 0.019 0.000 1.120 214 R CA 1.548 57.666 56.100 0.030 0.000 0.967 214 R CB -0.626 29.704 30.300 0.049 0.000 0.862 214 R HN 0.373 nan 8.270 nan 0.000 0.436 215 E N 0.965 121.153 120.200 -0.020 0.000 2.058 215 E HA -0.243 4.107 4.350 0.000 0.000 0.194 215 E C 1.452 178.039 176.600 -0.022 0.000 0.997 215 E CA 1.645 58.035 56.400 -0.015 0.000 0.801 215 E CB 0.005 29.685 29.700 -0.033 0.000 0.746 215 E HN 0.380 nan 8.360 nan 0.000 0.450 216 K N -0.364 120.013 120.400 -0.039 0.000 2.025 216 K HA -0.088 4.232 4.320 0.000 0.000 0.207 216 K C 2.368 178.920 176.600 -0.079 0.000 1.049 216 K CA 1.657 57.908 56.287 -0.059 0.000 0.933 216 K CB -0.104 32.353 32.500 -0.071 0.000 0.714 216 K HN 0.233 nan 8.250 nan 0.000 0.438 217 C N 0.115 119.373 119.300 -0.070 0.000 2.563 217 C HA 0.254 4.714 4.460 0.000 0.000 0.268 217 C C 1.175 176.152 174.990 -0.020 0.000 1.365 217 C CA 0.020 58.963 59.018 -0.125 0.000 1.754 217 C CB -0.929 26.732 27.740 -0.133 0.000 1.932 217 C HN 0.747 nan 8.230 nan 0.000 0.536 218 G N 1.750 110.566 108.800 0.027 0.000 2.782 218 G HA2 -0.160 3.800 3.960 0.000 0.000 0.228 218 G HA3 -0.160 3.800 3.960 0.000 0.000 0.228 218 G C -1.802 173.160 174.900 0.103 0.000 1.372 218 G CA 0.015 45.146 45.100 0.052 0.000 0.862 218 G HN 0.115 nan 8.290 nan 0.000 0.547 219 P HA 0.170 nan 4.420 nan 0.000 0.240 219 P C 0.584 177.963 177.300 0.130 0.000 1.190 219 P CA 1.346 64.509 63.100 0.105 0.000 0.781 219 P CB 0.309 32.056 31.700 0.077 0.000 0.931 220 D N -1.312 119.171 120.400 0.139 0.000 2.388 220 D HA 0.077 4.717 4.640 0.000 0.000 0.208 220 D C 0.213 176.608 176.300 0.158 0.000 1.035 220 D CA -0.076 54.009 54.000 0.141 0.000 0.875 220 D CB -0.295 40.560 40.800 0.091 0.000 0.984 220 D HN 0.099 nan 8.370 nan 0.000 0.508 221 F N 1.594 121.548 119.950 0.008 0.000 2.456 221 F HA 0.193 4.720 4.527 0.000 0.000 0.358 221 F C -0.158 175.692 175.800 0.084 0.000 1.095 221 F CA -0.962 57.013 58.000 -0.042 0.000 1.216 221 F CB 0.442 39.421 39.000 -0.035 0.000 1.125 221 F HN -0.192 nan 8.300 nan 0.000 0.549 222 W N 7.687 128.615 121.300 -0.620 0.000 2.218 222 W HA 0.429 5.089 4.660 0.000 0.000 0.326 222 W C -0.802 175.372 176.519 -0.575 0.000 1.276 222 W CA -1.066 55.961 57.345 -0.530 0.000 1.210 222 W CB 0.260 29.358 29.460 -0.603 0.000 1.143 222 W HN 0.329 nan 8.180 nan 0.000 0.563 223 L N 4.224 125.354 121.223 -0.155 0.000 2.386 223 L HA 0.521 4.861 4.340 0.000 0.000 0.271 223 L C -0.452 176.206 176.870 -0.353 0.000 0.993 223 L CA -1.010 53.716 54.840 -0.189 0.000 0.819 223 L CB 1.574 43.614 42.059 -0.031 0.000 1.294 223 L HN 0.232 nan 8.230 nan 0.000 0.414 224 M N 3.712 123.053 119.600 -0.431 0.000 2.593 224 M HA 0.599 5.079 4.480 0.000 0.000 0.290 224 M C -1.121 175.017 176.300 -0.270 0.000 1.244 224 M CA -0.089 54.845 55.300 -0.611 0.000 0.857 224 M CB 2.515 34.331 32.600 -1.308 0.000 1.738 224 M HN 0.281 nan 8.290 nan 0.000 0.461 225 L N 0.841 121.978 121.223 -0.143 0.000 2.365 225 L HA 0.614 4.954 4.340 0.000 0.000 0.273 225 L C -1.199 175.767 176.870 0.160 0.000 1.000 225 L CA -0.663 54.200 54.840 0.038 0.000 0.819 225 L CB 1.941 44.051 42.059 0.086 0.000 1.284 225 L HN 0.622 nan 8.230 nan 0.000 0.418 226 D N 1.573 122.094 120.400 0.201 0.000 2.391 226 D HA 0.284 4.924 4.640 0.000 0.000 0.245 226 D C -0.283 176.184 176.300 0.279 0.000 1.069 226 D CA -0.397 53.780 54.000 0.294 0.000 0.831 226 D CB 2.019 43.022 40.800 0.338 0.000 1.204 226 D HN 0.536 nan 8.370 nan 0.000 0.503 227 C N 2.915 122.400 119.300 0.308 0.000 3.183 227 C HA 0.175 4.635 4.460 0.000 0.000 0.285 227 C C 0.578 175.772 174.990 0.341 0.000 1.313 227 C CA -0.892 58.295 59.018 0.282 0.000 1.711 227 C CB -2.006 25.885 27.740 0.252 0.000 2.135 227 C HN 0.873 nan 8.230 nan 0.000 0.651 228 W N 2.220 123.620 121.300 0.167 0.000 7.512 228 W HA -0.306 4.354 4.660 -0.000 0.000 0.420 228 W C 0.901 177.470 176.519 0.084 0.000 1.669 228 W CA 1.112 58.550 57.345 0.155 0.000 1.211 228 W CB -1.278 28.260 29.460 0.130 0.000 2.898 228 W HN 0.609 nan 8.180 nan 0.000 1.644 229 M N -0.960 118.670 119.600 0.050 0.000 2.908 229 M HA -0.377 4.103 4.480 0.000 0.000 0.191 229 M C 1.445 177.722 176.300 -0.037 0.000 0.619 229 M CA 1.548 56.793 55.300 -0.090 0.000 0.709 229 M CB -2.128 30.252 32.600 -0.366 0.000 2.554 229 M HN 0.359 nan 8.290 nan 0.000 0.356 230 S N -1.816 113.923 115.700 0.065 0.000 2.528 230 S HA 0.167 4.637 4.470 0.000 0.000 0.219 230 S C 0.639 175.237 174.600 -0.002 0.000 0.985 230 S CA 0.061 58.294 58.200 0.056 0.000 0.914 230 S CB 0.310 63.586 63.200 0.128 0.000 0.776 230 S HN 0.685 nan 8.310 nan 0.000 0.526 231 Q N 1.094 120.900 119.800 0.009 0.000 2.286 231 Q HA 0.543 4.883 4.340 0.000 0.000 0.250 231 Q C -1.166 174.824 176.000 -0.018 0.000 1.021 231 Q CA -0.943 54.864 55.803 0.006 0.000 0.930 231 Q CB 0.808 29.642 28.738 0.159 0.000 1.266 231 Q HN 0.480 nan 8.270 nan 0.000 0.491 232 D N -1.833 118.581 120.400 0.023 0.000 2.621 232 D HA 0.237 4.877 4.640 0.000 0.000 0.255 232 D C 0.431 176.755 176.300 0.039 0.000 1.122 232 D CA -0.732 53.270 54.000 0.003 0.000 1.096 232 D CB 0.320 41.122 40.800 0.004 0.000 1.282 232 D HN 0.178 nan 8.370 nan 0.000 0.619 233 V N 0.007 119.923 119.914 0.002 0.000 2.307 233 V HA -0.195 3.925 4.120 0.000 0.000 0.245 233 V C 2.199 178.322 176.094 0.049 0.000 1.045 233 V CA 2.276 64.579 62.300 0.004 0.000 1.024 233 V CB -1.159 30.654 31.823 -0.015 0.000 0.651 233 V HN 0.677 nan 8.190 nan 0.000 0.449 234 N N -0.365 118.370 118.700 0.057 0.000 2.058 234 N HA -0.255 4.485 4.740 0.000 0.000 0.191 234 N C 1.888 177.452 175.510 0.090 0.000 1.037 234 N CA 1.959 55.045 53.050 0.060 0.000 0.848 234 N CB -0.455 38.064 38.487 0.054 0.000 1.021 234 N HN 0.506 nan 8.380 nan 0.000 0.422 235 Y N 0.569 120.882 120.300 0.021 0.000 2.151 235 Y HA -0.194 4.356 4.550 0.000 0.000 0.284 235 Y C 2.268 178.203 175.900 0.058 0.000 1.166 235 Y CA 1.997 60.120 58.100 0.039 0.000 1.163 235 Y CB -0.607 37.878 38.460 0.042 0.000 0.974 235 Y HN 0.236 nan 8.280 nan 0.000 0.511 236 A N -1.495 121.444 122.820 0.199 0.000 2.015 236 A HA -0.146 4.174 4.320 0.000 0.000 0.219 236 A C 2.182 179.814 177.584 0.081 0.000 1.163 236 A CA 2.079 54.200 52.037 0.140 0.000 0.646 236 A CB -0.993 18.084 19.000 0.128 0.000 0.806 236 A HN 0.488 nan 8.150 nan 0.000 0.448 237 T N -0.410 114.188 114.554 0.073 0.000 2.937 237 T HA -0.022 4.328 4.350 0.000 0.000 0.260 237 T C 1.891 176.665 174.700 0.124 0.000 1.051 237 T CA 1.330 63.504 62.100 0.124 0.000 1.141 237 T CB -0.082 68.834 68.868 0.080 0.000 0.879 237 T HN 0.524 nan 8.240 nan 0.000 0.459 238 K N 0.789 121.183 120.400 -0.010 0.000 2.057 238 K HA -0.024 4.296 4.320 0.000 0.000 0.207 238 K C 2.120 178.686 176.600 -0.058 0.000 1.049 238 K CA 0.955 57.203 56.287 -0.065 0.000 0.931 238 K CB -0.311 32.100 32.500 -0.149 0.000 0.714 238 K HN 0.109 nan 8.250 nan 0.000 0.440 239 L N 0.973 122.116 121.223 -0.133 0.000 2.056 239 L HA -0.067 4.273 4.340 0.000 0.000 0.207 239 L C 2.203 179.088 176.870 0.026 0.000 1.078 239 L CA 1.650 56.440 54.840 -0.083 0.000 0.749 239 L CB -0.655 41.334 42.059 -0.117 0.000 0.901 239 L HN 0.125 nan 8.230 nan 0.000 0.433 240 A N -1.492 121.359 122.820 0.052 0.000 1.902 240 A HA -0.242 4.078 4.320 0.000 0.000 0.217 240 A C 2.232 179.795 177.584 -0.035 0.000 1.181 240 A CA 1.769 53.821 52.037 0.025 0.000 0.623 240 A CB -0.945 18.070 19.000 0.024 0.000 0.818 240 A HN 0.669 nan 8.150 nan 0.000 0.443 241 H N -0.806 118.253 119.070 -0.019 0.000 2.395 241 H HA 0.005 4.561 4.556 0.000 0.000 0.299 241 H C 2.580 177.881 175.328 -0.045 0.000 1.070 241 H CA 1.175 57.202 56.048 -0.034 0.000 1.356 241 H CB -0.186 29.554 29.762 -0.037 0.000 1.401 241 H HN 0.550 nan 8.280 nan 0.000 0.524 242 A N 0.539 123.408 122.820 0.081 0.000 1.940 242 A HA -0.168 4.152 4.320 0.000 0.000 0.219 242 A C 2.479 180.112 177.584 0.083 0.000 1.176 242 A CA 1.546 53.620 52.037 0.063 0.000 0.631 242 A CB -0.845 18.197 19.000 0.069 0.000 0.814 242 A HN 0.484 nan 8.150 nan 0.000 0.446 243 C N -1.111 118.246 119.300 0.095 0.000 2.697 243 C HA 0.459 4.919 4.460 0.000 0.000 0.267 243 C C 2.908 177.906 174.990 0.013 0.000 1.278 243 C CA -0.263 58.872 59.018 0.196 0.000 1.708 243 C CB -1.274 26.569 27.740 0.173 0.000 1.860 243 C HN 0.701 nan 8.230 nan 0.000 0.589 244 A N 2.469 125.214 122.820 -0.125 0.000 1.898 244 A HA -0.043 4.277 4.320 0.000 0.000 0.216 244 A C 0.189 177.610 177.584 -0.271 0.000 1.181 244 A CA 1.479 53.411 52.037 -0.174 0.000 0.620 244 A CB -1.703 17.185 19.000 -0.186 0.000 0.819 244 A HN 0.419 nan 8.150 nan 0.000 0.442 245 P HA -0.150 nan 4.420 nan 0.000 0.218 245 P C 0.416 177.376 177.300 -0.566 0.000 1.146 245 P CA 0.995 63.723 63.100 -0.620 0.000 0.813 245 P CB -0.195 30.941 31.700 -0.940 0.000 0.778 246 F N -2.311 117.635 119.950 -0.007 0.000 2.732 246 F HA 0.254 4.782 4.527 0.000 0.000 0.303 246 F C 0.815 176.608 175.800 -0.012 0.000 1.110 246 F CA -0.688 57.310 58.000 -0.003 0.000 1.355 246 F CB -1.627 37.375 39.000 0.003 0.000 1.081 246 F HN -0.126 nan 8.300 nan 0.000 0.565 247 N N 1.258 119.982 118.700 0.039 0.000 2.725 247 N HA -0.257 4.483 4.740 0.000 0.000 0.251 247 N C -0.320 175.188 175.510 -0.004 0.000 1.031 247 N CA 0.029 53.083 53.050 0.005 0.000 0.720 247 N CB -1.317 37.178 38.487 0.013 0.000 0.930 247 N HN 0.305 nan 8.380 nan 0.000 0.543 248 L N 0.646 121.874 121.223 0.008 0.000 2.628 248 L HA -0.021 4.319 4.340 0.000 0.000 0.274 248 L C 1.703 178.506 176.870 -0.111 0.000 1.209 248 L CA 0.935 55.745 54.840 -0.049 0.000 0.930 248 L CB 0.336 42.390 42.059 -0.008 0.000 1.183 248 L HN 0.287 nan 8.230 nan 0.000 0.492 249 K N 4.160 124.423 120.400 -0.228 0.000 2.057 249 K HA -0.072 4.248 4.320 0.000 0.000 0.207 249 K C -0.394 176.190 176.600 -0.027 0.000 1.049 249 K CA 1.674 57.806 56.287 -0.258 0.000 0.931 249 K CB 0.161 32.330 32.500 -0.553 0.000 0.714 249 K HN 0.768 nan 8.250 nan 0.000 0.440 250 W N -1.041 120.179 121.300 -0.133 0.000 2.989 250 W HA 0.499 5.159 4.660 -0.000 0.000 0.344 250 W C -1.997 174.511 176.519 -0.019 0.000 1.233 250 W CA -1.275 56.025 57.345 -0.075 0.000 1.187 250 W CB 0.395 29.808 29.460 -0.079 0.000 1.443 250 W HN -0.203 nan 8.180 nan 0.000 0.573 251 I N 2.174 123.009 120.570 0.442 0.000 2.582 251 I HA 0.518 4.688 4.170 0.000 0.000 0.292 251 I C -1.189 175.185 176.117 0.428 0.000 1.066 251 I CA -0.817 60.691 61.300 0.347 0.000 1.053 251 I CB 1.945 40.066 38.000 0.202 0.000 1.241 251 I HN 0.707 nan 8.210 nan 0.000 0.421 252 E N 6.956 127.410 120.200 0.423 0.000 2.272 252 E HA 0.275 4.625 4.350 0.000 0.000 0.269 252 E C -0.709 176.091 176.600 0.333 0.000 0.877 252 E CA -0.421 56.212 56.400 0.389 0.000 0.755 252 E CB 1.474 31.491 29.700 0.529 0.000 1.192 252 E HN 0.667 nan 8.360 nan 0.000 0.422 253 E N 2.688 123.074 120.200 0.310 0.000 2.269 253 E HA -0.265 4.085 4.350 0.000 0.000 0.223 253 E C 0.264 177.043 176.600 0.298 0.000 1.244 253 E CA 0.454 57.053 56.400 0.332 0.000 0.713 253 E CB -1.479 28.382 29.700 0.268 0.000 1.178 253 E HN 0.704 nan 8.360 nan 0.000 0.370 254 C N -0.570 118.907 119.300 0.294 0.000 2.419 254 C HA -0.030 4.430 4.460 0.000 0.000 0.283 254 C C 1.291 176.288 174.990 0.012 0.000 1.373 254 C CA 0.527 59.633 59.018 0.146 0.000 1.781 254 C CB -0.583 27.222 27.740 0.108 0.000 1.886 254 C HN 0.274 nan 8.230 nan 0.000 0.520 255 L N -0.840 120.346 121.223 -0.062 0.000 2.371 255 L HA 0.436 4.776 4.340 0.000 0.000 0.262 255 L C -2.648 174.169 176.870 -0.090 0.000 1.006 255 L CA -2.073 52.638 54.840 -0.216 0.000 0.818 255 L CB 1.192 42.886 42.059 -0.609 0.000 1.354 255 L HN -0.356 nan 8.230 nan 0.000 0.415 256 P HA 0.019 nan 4.420 nan 0.000 0.265 256 P C -2.014 175.193 177.300 -0.155 0.000 1.187 256 P CA -0.819 62.168 63.100 -0.190 0.000 0.766 256 P CB 0.083 31.661 31.700 -0.203 0.000 0.820 257 P HA -0.173 nan 4.420 nan 0.000 0.220 257 P C 0.926 177.955 177.300 -0.452 0.000 1.148 257 P CA 1.494 64.368 63.100 -0.376 0.000 0.803 257 P CB 0.011 31.258 31.700 -0.755 0.000 0.782 258 Q N -0.267 119.307 119.800 -0.376 0.000 2.439 258 Q HA -0.095 4.245 4.340 0.000 0.000 0.211 258 Q C 1.258 177.028 176.000 -0.384 0.000 0.978 258 Q CA 0.958 56.541 55.803 -0.367 0.000 0.897 258 Q CB -0.710 27.925 28.738 -0.173 0.000 0.956 258 Q HN 0.487 nan 8.270 nan 0.000 0.483 259 Q N -0.326 119.301 119.800 -0.290 0.000 3.041 259 Q HA 0.084 4.424 4.340 0.000 0.000 0.372 259 Q C -0.107 175.886 176.000 -0.010 0.000 1.241 259 Q CA -0.301 55.419 55.803 -0.140 0.000 1.010 259 Q CB 0.192 28.828 28.738 -0.171 0.000 1.467 259 Q HN 0.414 nan 8.270 nan 0.000 0.462 260 Y N 0.454 120.854 120.300 0.166 0.000 2.151 260 Y HA -0.294 4.256 4.550 0.000 0.000 0.284 260 Y C 1.728 177.703 175.900 0.125 0.000 1.166 260 Y CA 1.509 59.711 58.100 0.170 0.000 1.163 260 Y CB 0.043 38.552 38.460 0.081 0.000 0.974 260 Y HN 0.376 nan 8.280 nan 0.000 0.511 261 E N -0.844 119.487 120.200 0.219 0.000 2.152 261 E HA -0.048 4.302 4.350 0.000 0.000 0.192 261 E C 2.543 179.187 176.600 0.074 0.000 0.983 261 E CA 0.933 57.407 56.400 0.125 0.000 0.818 261 E CB -0.674 29.077 29.700 0.085 0.000 0.758 261 E HN 0.459 nan 8.360 nan 0.000 0.467 262 G N -0.074 108.738 108.800 0.020 0.000 2.418 262 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 262 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 262 G C 1.211 176.072 174.900 -0.065 0.000 1.158 262 G CA 0.676 45.734 45.100 -0.070 0.000 0.771 262 G HN 0.261 nan 8.290 nan 0.000 0.545 263 Y N 0.173 120.494 120.300 0.036 0.000 2.242 263 Y HA -0.022 4.528 4.550 0.000 0.000 0.291 263 Y C 3.014 178.939 175.900 0.041 0.000 1.137 263 Y CA 1.359 59.482 58.100 0.039 0.000 1.181 263 Y CB -0.062 38.421 38.460 0.038 0.000 0.989 263 Y HN 0.071 nan 8.280 nan 0.000 0.527 264 R N 0.691 121.312 120.500 0.201 0.000 2.094 264 R HA -0.283 4.057 4.340 0.000 0.000 0.239 264 R C 2.171 178.524 176.300 0.087 0.000 1.137 264 R CA 2.231 58.404 56.100 0.122 0.000 0.943 264 R CB -0.250 30.107 30.300 0.095 0.000 0.850 264 R HN 0.359 nan 8.270 nan 0.000 0.433 265 E N 0.203 120.445 120.200 0.069 0.000 2.072 265 E HA -0.191 4.159 4.350 0.000 0.000 0.191 265 E C 1.912 178.543 176.600 0.052 0.000 0.985 265 E CA 1.122 57.550 56.400 0.047 0.000 0.801 265 E CB -0.338 29.379 29.700 0.027 0.000 0.750 265 E HN 0.304 nan 8.360 nan 0.000 0.452 266 L N 1.157 122.411 121.223 0.053 0.000 2.013 266 L HA -0.181 4.159 4.340 0.000 0.000 0.212 266 L C 2.277 179.203 176.870 0.093 0.000 1.073 266 L CA 2.368 57.249 54.840 0.068 0.000 0.753 266 L CB -0.736 41.357 42.059 0.056 0.000 0.890 266 L HN 0.135 nan 8.230 nan 0.000 0.432 267 K N -0.392 120.072 120.400 0.107 0.000 2.097 267 K HA -0.149 4.171 4.320 0.000 0.000 0.206 267 K C 2.167 178.806 176.600 0.065 0.000 1.049 267 K CA 1.478 57.818 56.287 0.088 0.000 0.933 267 K CB -0.235 32.316 32.500 0.085 0.000 0.717 267 K HN 0.288 nan 8.250 nan 0.000 0.442 268 R N 0.001 120.537 120.500 0.061 0.000 2.152 268 R HA -0.063 4.277 4.340 0.000 0.000 0.232 268 R C 1.250 177.587 176.300 0.062 0.000 1.117 268 R CA 1.718 57.848 56.100 0.051 0.000 0.981 268 R CB -0.368 29.958 30.300 0.043 0.000 0.870 268 R HN 0.450 nan 8.270 nan 0.000 0.451 269 N N -0.088 118.660 118.700 0.079 0.000 2.280 269 N HA 0.114 4.854 4.740 0.000 0.000 0.192 269 N C -0.300 175.323 175.510 0.189 0.000 1.109 269 N CA -0.461 52.660 53.050 0.118 0.000 0.855 269 N CB 0.681 39.226 38.487 0.097 0.000 0.974 269 N HN 0.095 nan 8.380 nan 0.000 0.482 270 A N 2.082 124.964 122.820 0.103 0.000 2.407 270 A HA 0.310 4.630 4.320 0.000 0.000 0.248 270 A C -2.156 175.390 177.584 -0.062 0.000 1.082 270 A CA -0.970 51.084 52.037 0.029 0.000 0.785 270 A CB -0.014 19.000 19.000 0.024 0.000 1.020 270 A HN -0.017 nan 8.150 nan 0.000 0.489 271 P HA 0.236 nan 4.420 nan 0.000 0.266 271 P C -0.103 177.123 177.300 -0.123 0.000 1.195 271 P CA 0.325 63.233 63.100 -0.320 0.000 0.768 271 P CB 0.443 31.870 31.700 -0.454 0.000 0.838 272 A N 2.986 125.765 122.820 -0.068 0.000 2.573 272 A HA 0.343 4.663 4.320 0.000 0.000 0.250 272 A C 1.590 179.146 177.584 -0.047 0.000 1.049 272 A CA 0.954 52.969 52.037 -0.038 0.000 0.767 272 A CB -1.617 17.369 19.000 -0.023 0.000 0.965 272 A HN 0.909 nan 8.150 nan 0.000 0.514 273 G N 1.456 110.235 108.800 -0.034 0.000 2.195 273 G HA2 -0.239 3.721 3.960 0.000 0.000 0.246 273 G HA3 -0.239 3.721 3.960 0.000 0.000 0.246 273 G C 0.319 175.197 174.900 -0.037 0.000 0.984 273 G CA 0.369 45.449 45.100 -0.034 0.000 0.633 273 G HN 1.135 nan 8.290 nan 0.000 0.525 274 M N 1.763 121.339 119.600 -0.040 0.000 2.233 274 M HA 0.723 5.203 4.480 0.000 0.000 0.355 274 M C 0.601 176.913 176.300 0.020 0.000 1.191 274 M CA -0.429 54.858 55.300 -0.021 0.000 1.101 274 M CB 0.570 33.142 32.600 -0.048 0.000 1.592 274 M HN 0.212 nan 8.290 nan 0.000 0.461 275 M N 3.785 123.428 119.600 0.072 0.000 2.314 275 M HA 0.438 4.918 4.480 0.000 0.000 0.342 275 M C -0.942 175.430 176.300 0.120 0.000 1.171 275 M CA -0.822 54.527 55.300 0.082 0.000 1.098 275 M CB 1.563 34.208 32.600 0.076 0.000 1.559 275 M HN 0.398 nan 8.290 nan 0.000 0.459 276 V N 1.125 121.077 119.914 0.064 0.000 2.555 276 V HA 0.658 4.778 4.120 0.000 0.000 0.302 276 V C 0.067 176.150 176.094 -0.018 0.000 1.038 276 V CA -0.573 61.781 62.300 0.089 0.000 0.887 276 V CB 1.744 33.642 31.823 0.126 0.000 0.991 276 V HN 1.000 nan 8.190 nan 0.000 0.434 277 T N 1.014 115.550 114.554 -0.029 0.000 2.901 277 T HA 0.868 5.218 4.350 0.000 0.000 0.293 277 T C -0.617 174.016 174.700 -0.112 0.000 1.084 277 T CA -0.507 61.490 62.100 -0.173 0.000 1.008 277 T CB 2.200 70.805 68.868 -0.438 0.000 1.170 277 T HN 0.838 nan 8.240 nan 0.000 0.509 278 S N -1.286 114.300 115.700 -0.189 0.000 2.656 278 S HA 0.722 5.192 4.470 0.000 0.000 0.265 278 S C 0.295 174.847 174.600 -0.081 0.000 1.132 278 S CA 0.378 58.478 58.200 -0.168 0.000 0.819 278 S CB 0.876 63.732 63.200 -0.574 0.000 1.119 278 S HN 2.343 nan 8.310 nan 0.000 0.476 279 G N 1.174 110.011 108.800 0.060 0.000 2.485 279 G HA2 -0.131 3.829 3.960 0.000 0.000 0.181 279 G HA3 -0.131 3.829 3.960 0.000 0.000 0.181 279 G C 0.617 175.695 174.900 0.298 0.000 0.999 279 G CA 0.808 46.014 45.100 0.177 0.000 0.721 279 G HN 0.862 nan 8.290 nan 0.000 0.486 280 E N 0.312 120.596 120.200 0.139 0.000 2.274 280 E HA -0.037 4.313 4.350 0.000 0.000 0.194 280 E C 1.427 178.015 176.600 -0.020 0.000 0.996 280 E CA 1.097 57.509 56.400 0.019 0.000 0.840 280 E CB -0.270 29.287 29.700 -0.239 0.000 0.772 280 E HN 0.684 nan 8.360 nan 0.000 0.491 281 H N -0.909 118.243 119.070 0.136 0.000 2.549 281 H HA 0.234 4.790 4.556 0.000 0.000 0.279 281 H C -0.559 174.665 175.328 -0.175 0.000 1.018 281 H CA -0.281 55.754 56.048 -0.021 0.000 1.175 281 H CB 0.216 29.850 29.762 -0.213 0.000 1.485 281 H HN 0.177 nan 8.280 nan 0.000 0.543 282 H N -0.177 118.906 119.070 0.022 0.000 2.525 282 H HA 0.491 5.047 4.556 0.000 0.000 0.339 282 H C 0.682 176.091 175.328 0.135 0.000 1.109 282 H CA 0.260 56.220 56.048 -0.148 0.000 1.352 282 H CB 1.448 30.745 29.762 -0.776 0.000 1.461 282 H HN 0.410 nan 8.280 nan 0.000 0.533 283 G N 0.111 109.053 108.800 0.237 0.000 2.605 283 G HA2 0.534 4.494 3.960 0.000 0.000 0.296 283 G HA3 0.534 4.494 3.960 0.000 0.000 0.296 283 G C -0.860 174.225 174.900 0.310 0.000 1.304 283 G CA -0.467 44.838 45.100 0.341 0.000 0.941 283 G HN 1.051 nan 8.290 nan 0.000 0.475 284 T N -1.752 112.979 114.554 0.295 0.000 0.542 284 T HA -0.209 4.141 4.350 0.000 0.000 0.774 284 T C 0.867 175.768 174.700 0.334 0.000 0.992 284 T CA 0.459 62.699 62.100 0.234 0.000 4.076 284 T CB -0.866 68.077 68.868 0.126 0.000 2.303 284 T HN 1.768 nan 8.240 nan 0.000 0.398 285 L N 2.232 123.584 121.223 0.214 0.000 2.089 285 L HA -0.105 4.235 4.340 0.000 0.000 0.213 285 L C 2.675 179.651 176.870 0.176 0.000 1.079 285 L CA 2.663 57.605 54.840 0.170 0.000 0.758 285 L CB -0.847 41.261 42.059 0.082 0.000 0.891 285 L HN 0.891 nan 8.230 nan 0.000 0.433 286 Q N -1.392 118.482 119.800 0.124 0.000 2.137 286 Q HA -0.055 4.285 4.340 0.000 0.000 0.198 286 Q C 2.355 178.378 176.000 0.039 0.000 0.960 286 Q CA 1.535 57.373 55.803 0.060 0.000 0.847 286 Q CB -0.249 28.506 28.738 0.030 0.000 0.915 286 Q HN 0.484 nan 8.270 nan 0.000 0.448 287 S N 0.032 115.782 115.700 0.083 0.000 2.370 287 S HA -0.118 4.352 4.470 0.000 0.000 0.226 287 S C 1.431 175.987 174.600 -0.072 0.000 1.033 287 S CA 1.098 59.324 58.200 0.044 0.000 1.011 287 S CB -0.322 62.951 63.200 0.123 0.000 0.852 287 S HN 0.317 nan 8.310 nan 0.000 0.457 288 F N 1.648 121.598 119.950 -0.000 0.000 2.293 288 F HA 0.045 4.572 4.527 -0.000 0.000 0.300 288 F C 2.547 178.287 175.800 -0.100 0.000 1.086 288 F CA 0.619 58.577 58.000 -0.070 0.000 1.375 288 F CB -0.191 38.781 39.000 -0.047 0.000 1.045 288 F HN 0.050 nan 8.300 nan 0.000 0.516 289 R N 0.483 121.026 120.500 0.072 0.000 2.073 289 R HA -0.135 4.206 4.340 0.000 0.000 0.234 289 R C 1.862 178.103 176.300 -0.098 0.000 1.134 289 R CA 2.165 58.257 56.100 -0.015 0.000 0.952 289 R CB -0.962 29.325 30.300 -0.022 0.000 0.850 289 R HN 0.179 nan 8.270 nan 0.000 0.433 290 T N 2.166 116.605 114.554 -0.192 0.000 2.746 290 T HA -0.148 4.202 4.350 0.000 0.000 0.267 290 T C 1.782 176.287 174.700 -0.325 0.000 1.039 290 T CA 1.192 63.068 62.100 -0.374 0.000 1.142 290 T CB -0.270 68.163 68.868 -0.724 0.000 0.866 290 T HN 0.134 nan 8.240 nan 0.000 0.444 291 L N 1.658 122.742 121.223 -0.231 0.000 2.017 291 L HA 0.080 4.420 4.340 0.000 0.000 0.208 291 L C 2.682 179.481 176.870 -0.117 0.000 1.073 291 L CA 1.934 56.687 54.840 -0.147 0.000 0.745 291 L CB -1.160 40.628 42.059 -0.452 0.000 0.894 291 L HN 0.236 nan 8.230 nan 0.000 0.432 292 A N -1.045 121.724 122.820 -0.085 0.000 1.986 292 A HA -0.257 4.063 4.320 0.000 0.000 0.220 292 A C 2.151 179.703 177.584 -0.053 0.000 1.171 292 A CA 2.060 54.063 52.037 -0.057 0.000 0.640 292 A CB -0.640 18.341 19.000 -0.032 0.000 0.811 292 A HN 0.653 nan 8.150 nan 0.000 0.451 293 E N -0.845 119.319 120.200 -0.060 0.000 2.478 293 E HA -0.053 4.297 4.350 0.000 0.000 0.194 293 E C 1.871 178.458 176.600 -0.021 0.000 1.045 293 E CA 0.748 57.120 56.400 -0.046 0.000 0.868 293 E CB -0.107 29.556 29.700 -0.061 0.000 0.885 293 E HN 0.868 nan 8.360 nan 0.000 0.505 294 T N -2.607 111.944 114.554 -0.004 0.000 2.962 294 T HA -0.020 4.330 4.350 0.000 0.000 0.270 294 T C 1.681 176.399 174.700 0.030 0.000 1.088 294 T CA 0.846 62.973 62.100 0.044 0.000 1.127 294 T CB 0.000 68.931 68.868 0.105 0.000 0.883 294 T HN 0.253 nan 8.240 nan 0.000 0.493 295 G N 1.922 110.721 108.800 -0.001 0.000 2.157 295 G HA2 -0.235 3.725 3.960 0.000 0.000 0.248 295 G HA3 -0.235 3.725 3.960 0.000 0.000 0.248 295 G C 0.184 175.078 174.900 -0.010 0.000 0.979 295 G CA -0.048 45.048 45.100 -0.006 0.000 0.650 295 G HN 1.174 nan 8.290 nan 0.000 0.529 296 I N -1.964 118.593 120.570 -0.021 0.000 3.045 296 I HA 0.417 4.587 4.170 0.000 0.000 0.288 296 I C 1.051 177.125 176.117 -0.071 0.000 1.238 296 I CA 0.747 62.019 61.300 -0.045 0.000 1.396 296 I CB 0.403 38.338 38.000 -0.108 0.000 1.355 296 I HN -0.016 nan 8.210 nan 0.000 0.601 297 D N 3.217 123.567 120.400 -0.084 0.000 2.216 297 D HA 0.315 4.955 4.640 0.000 0.000 0.208 297 D C 0.059 176.277 176.300 -0.136 0.000 0.960 297 D CA 1.042 54.986 54.000 -0.092 0.000 0.861 297 D CB 0.239 40.991 40.800 -0.079 0.000 0.985 297 D HN 0.439 nan 8.370 nan 0.000 0.493 298 I N 0.833 121.287 120.570 -0.192 0.000 2.569 298 I HA 0.297 4.467 4.170 0.000 0.000 0.290 298 I C -0.921 175.078 176.117 -0.197 0.000 1.088 298 I CA -0.598 60.562 61.300 -0.234 0.000 1.047 298 I CB 2.201 39.965 38.000 -0.393 0.000 1.237 298 I HN -0.198 nan 8.210 nan 0.000 0.421 299 M N 5.184 124.707 119.600 -0.128 0.000 2.472 299 M HA 0.426 4.906 4.480 0.000 0.000 0.331 299 M C -0.718 175.585 176.300 0.005 0.000 1.170 299 M CA -0.463 54.819 55.300 -0.029 0.000 1.009 299 M CB 1.851 34.501 32.600 0.083 0.000 1.672 299 M HN 0.472 nan 8.290 nan 0.000 0.453 300 Q N 2.587 122.450 119.800 0.105 0.000 2.928 300 Q HA 0.301 4.641 4.340 0.000 0.000 0.353 300 Q C -2.459 173.657 176.000 0.193 0.000 0.870 300 Q CA -1.736 54.130 55.803 0.105 0.000 0.963 300 Q CB 0.832 29.620 28.738 0.084 0.000 1.419 300 Q HN 0.314 nan 8.270 nan 0.000 0.396 301 P HA -0.110 nan 4.420 nan 0.000 0.268 301 P C -0.487 176.894 177.300 0.134 0.000 1.205 301 P CA 0.195 63.423 63.100 0.214 0.000 0.771 301 P CB 0.939 32.591 31.700 -0.079 0.000 0.858 302 D N 2.168 122.643 120.400 0.126 0.000 2.295 302 D HA 0.040 4.680 4.640 0.000 0.000 0.248 302 D C 1.344 177.657 176.300 0.022 0.000 1.154 302 D CA -0.381 53.600 54.000 -0.032 0.000 0.857 302 D CB 1.240 41.743 40.800 -0.496 0.000 1.117 302 D HN -0.022 nan 8.370 nan 0.000 0.468 303 V N 4.073 123.994 119.914 0.012 0.000 2.453 303 V HA -0.194 3.926 4.120 0.000 0.000 0.252 303 V C 2.233 178.344 176.094 0.028 0.000 1.068 303 V CA 2.100 64.417 62.300 0.027 0.000 1.070 303 V CB -0.591 31.248 31.823 0.027 0.000 0.664 303 V HN 0.739 nan 8.190 nan 0.000 0.461 304 G N -2.555 106.250 108.800 0.008 0.000 2.985 304 G HA2 -0.046 3.914 3.960 0.000 0.000 0.209 304 G HA3 -0.046 3.914 3.960 0.000 0.000 0.209 304 G C 0.856 176.000 174.900 0.406 0.000 1.165 304 G CA 0.011 45.166 45.100 0.092 0.000 0.776 304 G HN 0.570 nan 8.290 nan 0.000 0.541 305 W N -0.991 120.400 121.300 0.151 0.000 2.835 305 W HA 0.220 4.880 4.660 0.000 0.000 0.278 305 W C 1.980 178.589 176.519 0.150 0.000 1.075 305 W CA -0.609 56.827 57.345 0.151 0.000 1.439 305 W CB -0.981 28.583 29.460 0.175 0.000 0.927 305 W HN 0.255 nan 8.180 nan 0.000 0.604 306 C N -0.894 118.626 119.300 0.367 0.000 2.696 306 C HA 0.701 5.161 4.460 0.000 0.000 0.264 306 C C 1.854 177.000 174.990 0.261 0.000 1.288 306 C CA 0.834 60.056 59.018 0.339 0.000 1.717 306 C CB -0.375 27.530 27.740 0.276 0.000 1.893 306 C HN 0.458 nan 8.230 nan 0.000 0.577 307 G N -0.415 108.523 108.800 0.230 0.000 2.705 307 G HA2 0.435 4.395 3.960 0.000 0.000 0.193 307 G HA3 0.435 4.395 3.960 0.000 0.000 0.193 307 G C 0.657 175.723 174.900 0.276 0.000 1.015 307 G CA 0.475 45.732 45.100 0.262 0.000 0.743 307 G HN 2.217 nan 8.290 nan 0.000 0.476 308 G N -1.061 107.829 108.800 0.149 0.000 2.353 308 G HA2 0.296 4.256 3.960 0.000 0.000 0.615 308 G HA3 0.296 4.256 3.960 0.000 0.000 0.615 308 G C 0.526 175.442 174.900 0.026 0.000 1.280 308 G CA 0.112 45.260 45.100 0.080 0.000 1.000 308 G HN 1.495 nan 8.290 nan 0.000 0.516 309 L N 0.139 121.369 121.223 0.013 0.000 2.127 309 L HA 0.073 4.413 4.340 0.000 0.000 0.211 309 L C 2.815 179.653 176.870 -0.053 0.000 1.089 309 L CA 3.564 58.371 54.840 -0.056 0.000 0.757 309 L CB -0.754 41.173 42.059 -0.220 0.000 0.899 309 L HN 0.779 nan 8.230 nan 0.000 0.434 310 T N -1.134 113.413 114.554 -0.013 0.000 2.708 310 T HA -0.159 4.191 4.350 0.000 0.000 0.266 310 T C 1.717 176.373 174.700 -0.074 0.000 1.037 310 T CA 1.954 64.027 62.100 -0.045 0.000 1.146 310 T CB -0.540 68.125 68.868 -0.340 0.000 0.865 310 T HN 0.450 nan 8.240 nan 0.000 0.435 311 T N 2.531 117.040 114.554 -0.075 0.000 2.746 311 T HA -0.055 4.295 4.350 0.000 0.000 0.267 311 T C 1.923 176.583 174.700 -0.066 0.000 1.039 311 T CA 1.005 63.114 62.100 0.015 0.000 1.142 311 T CB -0.477 68.456 68.868 0.108 0.000 0.866 311 T HN 0.166 nan 8.240 nan 0.000 0.444 312 L N 1.488 122.677 121.223 -0.057 0.000 2.056 312 L HA -0.014 4.326 4.340 0.000 0.000 0.207 312 L C 2.381 179.199 176.870 -0.087 0.000 1.078 312 L CA 1.448 56.243 54.840 -0.076 0.000 0.749 312 L CB -0.695 41.381 42.059 0.029 0.000 0.901 312 L HN 0.069 nan 8.230 nan 0.000 0.433 313 V N 0.131 120.045 119.914 0.000 0.000 2.392 313 V HA -0.293 3.827 4.120 0.000 0.000 0.249 313 V C 2.493 178.490 176.094 -0.161 0.000 1.059 313 V CA 2.145 64.421 62.300 -0.040 0.000 1.051 313 V CB -0.874 30.989 31.823 0.067 0.000 0.658 313 V HN 0.547 nan 8.190 nan 0.000 0.455 314 E N 0.120 120.255 120.200 -0.109 0.000 2.072 314 E HA -0.153 4.198 4.350 0.000 0.000 0.191 314 E C 2.179 178.677 176.600 -0.170 0.000 0.985 314 E CA 1.383 57.718 56.400 -0.108 0.000 0.801 314 E CB -0.241 29.432 29.700 -0.046 0.000 0.750 314 E HN 0.556 nan 8.360 nan 0.000 0.452 315 I N 1.503 121.931 120.570 -0.237 0.000 2.208 315 I HA -0.284 3.886 4.170 0.000 0.000 0.245 315 I C 2.569 178.489 176.117 -0.328 0.000 1.097 315 I CA 1.037 62.145 61.300 -0.319 0.000 1.363 315 I CB -0.339 37.326 38.000 -0.558 0.000 1.051 315 I HN 0.084 nan 8.210 nan 0.000 0.413 316 A N 0.708 123.258 122.820 -0.449 0.000 1.933 316 A HA -0.127 4.193 4.320 0.000 0.000 0.218 316 A C 2.550 179.885 177.584 -0.415 0.000 1.175 316 A CA 1.784 53.455 52.037 -0.611 0.000 0.628 316 A CB -0.783 17.363 19.000 -1.424 0.000 0.814 316 A HN 0.427 nan 8.150 nan 0.000 0.444 317 A N -0.367 122.261 122.820 -0.318 0.000 1.898 317 A HA 0.017 4.337 4.320 0.000 0.000 0.216 317 A C 2.144 179.640 177.584 -0.146 0.000 1.181 317 A CA 1.673 53.593 52.037 -0.195 0.000 0.620 317 A CB -0.584 18.334 19.000 -0.137 0.000 0.819 317 A HN 0.839 nan 8.150 nan 0.000 0.442 318 L N -0.322 120.816 121.223 -0.142 0.000 2.027 318 L HA 0.038 4.378 4.340 0.000 0.000 0.206 318 L C 2.552 179.362 176.870 -0.100 0.000 1.074 318 L CA 2.269 57.049 54.840 -0.100 0.000 0.745 318 L CB -0.823 41.188 42.059 -0.079 0.000 0.898 318 L HN 0.286 nan 8.230 nan 0.000 0.433 319 A N -0.227 122.514 122.820 -0.131 0.000 1.908 319 A HA -0.278 4.042 4.320 0.000 0.000 0.218 319 A C 2.493 180.010 177.584 -0.113 0.000 1.181 319 A CA 2.123 54.087 52.037 -0.122 0.000 0.627 319 A CB -0.719 18.190 19.000 -0.152 0.000 0.818 319 A HN 0.553 nan 8.150 nan 0.000 0.445 320 K N 0.305 120.625 120.400 -0.133 0.000 2.148 320 K HA -0.131 4.189 4.320 0.000 0.000 0.204 320 K C 2.232 178.787 176.600 -0.075 0.000 1.050 320 K CA 1.566 57.789 56.287 -0.105 0.000 0.942 320 K CB -0.190 32.238 32.500 -0.121 0.000 0.724 320 K HN 0.616 nan 8.250 nan 0.000 0.446 321 S N 0.617 116.273 115.700 -0.073 0.000 2.400 321 S HA -0.144 4.326 4.470 0.000 0.000 0.232 321 S C 1.656 176.228 174.600 -0.046 0.000 1.025 321 S CA 0.843 59.011 58.200 -0.053 0.000 0.993 321 S CB -0.286 62.884 63.200 -0.050 0.000 0.808 321 S HN 0.376 nan 8.310 nan 0.000 0.478 322 R N 0.736 121.204 120.500 -0.053 0.000 2.317 322 R HA 0.314 4.654 4.340 0.000 0.000 0.208 322 R C 1.455 177.729 176.300 -0.043 0.000 0.914 322 R CA 0.349 56.422 56.100 -0.045 0.000 1.060 322 R CB -0.209 30.062 30.300 -0.048 0.000 1.015 322 R HN 0.558 nan 8.270 nan 0.000 0.498 323 G N 1.696 110.467 108.800 -0.047 0.000 2.160 323 G HA2 -0.317 3.643 3.960 0.000 0.000 0.251 323 G HA3 -0.317 3.643 3.960 0.000 0.000 0.251 323 G C -0.161 174.708 174.900 -0.052 0.000 1.008 323 G CA 0.155 45.229 45.100 -0.043 0.000 0.724 323 G HN 0.361 nan 8.290 nan 0.000 0.514 324 Q N -0.946 118.814 119.800 -0.067 0.000 2.215 324 Q HA 0.754 5.094 4.340 0.000 0.000 0.256 324 Q C 0.675 176.613 176.000 -0.103 0.000 0.972 324 Q CA -0.877 54.877 55.803 -0.080 0.000 0.889 324 Q CB 1.504 30.193 28.738 -0.082 0.000 1.281 324 Q HN 0.357 nan 8.270 nan 0.000 0.456 325 L N 0.675 121.825 121.223 -0.121 0.000 2.399 325 L HA 0.534 4.874 4.340 0.000 0.000 0.266 325 L C -0.440 176.326 176.870 -0.173 0.000 1.114 325 L CA -0.894 53.850 54.840 -0.159 0.000 0.804 325 L CB 0.984 42.924 42.059 -0.199 0.000 1.146 325 L HN 0.287 nan 8.230 nan 0.000 0.451 326 V N 3.256 123.062 119.914 -0.181 0.000 2.448 326 V HA 0.464 4.584 4.120 0.000 0.000 0.295 326 V C -0.543 175.462 176.094 -0.148 0.000 1.025 326 V CA -0.342 61.862 62.300 -0.159 0.000 0.859 326 V CB 2.001 33.712 31.823 -0.187 0.000 0.988 326 V HN 0.438 nan 8.190 nan 0.000 0.431 327 V N 9.103 128.935 119.914 -0.137 0.000 2.340 327 V HA 0.393 4.513 4.120 0.000 0.000 0.277 327 V C -2.398 173.710 176.094 0.022 0.000 1.017 327 V CA -1.732 60.512 62.300 -0.094 0.000 0.820 327 V CB 1.556 33.296 31.823 -0.137 0.000 1.028 327 V HN 0.770 nan 8.190 nan 0.000 0.436 328 P HA 0.025 nan 4.420 nan 0.000 0.267 328 P C -0.156 177.200 177.300 0.094 0.000 1.200 328 P CA 0.038 63.179 63.100 0.068 0.000 0.772 328 P CB 0.288 32.023 31.700 0.058 0.000 0.855 329 H N 2.371 121.431 119.070 -0.017 0.000 2.899 329 H HA 0.128 4.684 4.556 0.000 0.000 0.303 329 H C 0.437 175.670 175.328 -0.158 0.000 1.042 329 H CA -0.227 55.772 56.048 -0.080 0.000 1.479 329 H CB 0.211 29.873 29.762 -0.168 0.000 1.493 329 H HN 0.518 nan 8.280 nan 0.000 0.534 330 G N 3.603 112.035 108.800 -0.613 0.000 2.248 330 G HA2 0.081 4.041 3.960 0.000 0.000 0.260 330 G HA3 0.081 4.041 3.960 0.000 0.000 0.260 330 G C -0.034 174.646 174.900 -0.366 0.000 1.214 330 G CA -0.054 44.833 45.100 -0.355 0.000 0.979 330 G HN 0.657 nan 8.290 nan 0.000 0.454 331 S N 1.665 117.288 115.700 -0.128 0.000 2.740 331 S HA 0.510 4.980 4.470 0.000 0.000 0.244 331 S C 0.611 175.231 174.600 0.033 0.000 1.101 331 S CA 0.207 58.449 58.200 0.070 0.000 1.123 331 S CB 0.274 63.606 63.200 0.220 0.000 1.012 331 S HN 1.211 nan 8.310 nan 0.000 0.491 332 S N 1.764 117.317 115.700 -0.244 0.000 3.938 332 S HA -0.310 4.160 4.470 0.000 0.000 0.624 332 S C 1.564 175.538 174.600 -1.042 0.000 2.186 332 S CA 2.064 59.964 58.200 -0.500 0.000 4.144 332 S CB -1.527 61.585 63.200 -0.147 0.000 0.230 332 S HN 1.497 nan 8.310 nan 0.000 0.755 333 V N 0.205 119.661 119.914 -0.763 0.000 2.427 333 V HA -0.046 4.074 4.120 0.000 0.000 0.248 333 V C 2.027 177.997 176.094 -0.207 0.000 1.051 333 V CA 2.523 64.558 62.300 -0.442 0.000 1.048 333 V CB -1.725 30.001 31.823 -0.161 0.000 0.666 333 V HN 0.748 nan 8.190 nan 0.000 0.456 334 Y N 1.733 121.828 120.300 -0.341 0.000 2.151 334 Y HA -0.201 4.349 4.550 -0.000 0.000 0.284 334 Y C 3.218 179.038 175.900 -0.135 0.000 1.166 334 Y CA 1.606 59.406 58.100 -0.499 0.000 1.163 334 Y CB -1.554 36.589 38.460 -0.529 0.000 0.974 334 Y HN 0.376 nan 8.280 nan 0.000 0.511 335 S N -1.148 114.558 115.700 0.010 0.000 2.387 335 S HA -0.158 4.312 4.470 0.000 0.000 0.226 335 S C 1.857 176.509 174.600 0.086 0.000 1.026 335 S CA 0.982 59.208 58.200 0.043 0.000 0.972 335 S CB -0.317 62.917 63.200 0.057 0.000 0.814 335 S HN 0.488 nan 8.310 nan 0.000 0.477 336 H N 0.980 120.056 119.070 0.009 0.000 2.321 336 H HA 0.007 4.563 4.556 0.000 0.000 0.300 336 H C 2.175 177.402 175.328 -0.168 0.000 1.087 336 H CA 1.865 57.862 56.048 -0.085 0.000 1.319 336 H CB -0.966 28.746 29.762 -0.084 0.000 1.379 336 H HN 0.557 nan 8.280 nan 0.000 0.501 337 H N -0.063 119.098 119.070 0.152 0.000 2.428 337 H HA 0.071 4.627 4.556 0.000 0.000 0.296 337 H C 2.214 177.499 175.328 -0.072 0.000 1.062 337 H CA 0.877 56.998 56.048 0.121 0.000 1.350 337 H CB -0.046 29.878 29.762 0.271 0.000 1.403 337 H HN 0.352 nan 8.280 nan 0.000 0.533 338 A N 1.068 123.855 122.820 -0.055 0.000 1.834 338 A HA -0.167 4.153 4.320 0.000 0.000 0.216 338 A C 2.631 179.538 177.584 -1.128 0.000 1.203 338 A CA 2.663 54.390 52.037 -0.516 0.000 0.621 338 A CB -1.119 17.682 19.000 -0.332 0.000 0.841 338 A HN 0.306 nan 8.150 nan 0.000 0.446 339 V N -2.242 117.199 119.914 -0.787 0.000 3.041 339 V HA 0.037 4.157 4.120 0.000 0.000 0.260 339 V C 2.051 177.880 176.094 -0.442 0.000 1.105 339 V CA 1.558 63.425 62.300 -0.722 0.000 1.125 339 V CB -0.642 31.035 31.823 -0.242 0.000 0.730 339 V HN 0.469 nan 8.190 nan 0.000 0.479 340 I N 2.131 122.466 120.570 -0.391 0.000 2.830 340 I HA -0.143 4.027 4.170 0.000 0.000 0.263 340 I C 2.386 178.362 176.117 -0.235 0.000 1.230 340 I CA 1.706 62.813 61.300 -0.321 0.000 1.480 340 I CB 0.072 37.815 38.000 -0.427 0.000 1.095 340 I HN 0.627 nan 8.210 nan 0.000 0.455 341 T N -2.187 112.210 114.554 -0.260 0.000 3.065 341 T HA 0.081 4.431 4.350 0.000 0.000 0.252 341 T C 0.421 175.183 174.700 0.104 0.000 1.099 341 T CA -0.175 61.880 62.100 -0.075 0.000 1.063 341 T CB -0.253 68.600 68.868 -0.025 0.000 0.948 341 T HN -0.042 nan 8.240 nan 0.000 0.506 342 F N 3.815 123.733 119.950 -0.054 0.000 2.390 342 F HA 0.379 4.906 4.527 0.000 0.000 0.361 342 F C 1.958 177.716 175.800 -0.070 0.000 1.124 342 F CA -1.638 56.323 58.000 -0.064 0.000 1.149 342 F CB 0.704 39.653 39.000 -0.085 0.000 1.160 342 F HN 0.188 nan 8.300 nan 0.000 0.501 343 T N -1.627 113.005 114.554 0.129 0.000 2.897 343 T HA -0.212 4.138 4.350 0.000 0.000 0.271 343 T C 1.004 175.717 174.700 0.020 0.000 1.084 343 T CA 1.438 63.568 62.100 0.049 0.000 1.123 343 T CB -0.340 68.544 68.868 0.028 0.000 0.865 343 T HN 0.504 nan 8.240 nan 0.000 0.496 344 N N 0.526 119.232 118.700 0.009 0.000 2.321 344 N HA 0.072 4.812 4.740 0.000 0.000 0.242 344 N C -0.739 174.727 175.510 -0.074 0.000 1.141 344 N CA -0.393 52.627 53.050 -0.050 0.000 0.864 344 N CB 0.223 38.654 38.487 -0.093 0.000 1.100 344 N HN 0.252 nan 8.380 nan 0.000 0.510 345 T N 2.050 116.589 114.554 -0.025 0.000 3.331 345 T HA 0.279 4.629 4.350 0.000 0.000 0.381 345 T C -2.124 172.482 174.700 -0.156 0.000 1.656 345 T CA -0.985 61.044 62.100 -0.119 0.000 1.453 345 T CB 1.881 70.755 68.868 0.009 0.000 1.066 345 T HN 0.071 nan 8.240 nan 0.000 0.655 346 P HA 0.132 nan 4.420 nan 0.000 0.242 346 P C -0.137 177.250 177.300 0.145 0.000 1.197 346 P CA 0.310 63.416 63.100 0.011 0.000 0.765 346 P CB -0.240 31.548 31.700 0.147 0.000 0.936 347 F N -3.903 116.098 119.950 0.086 0.000 2.741 347 F HA 0.753 5.280 4.527 0.000 0.000 0.311 347 F C -0.916 174.902 175.800 0.030 0.000 1.149 347 F CA -1.427 56.618 58.000 0.075 0.000 0.930 347 F CB 0.480 39.669 39.000 0.316 0.000 1.312 347 F HN -0.370 nan 8.300 nan 0.000 0.450 348 S N -0.603 115.167 115.700 0.116 0.000 2.697 348 S HA 0.496 4.966 4.470 0.000 0.000 0.289 348 S C -1.853 172.757 174.600 0.015 0.000 1.149 348 S CA -0.659 57.507 58.200 -0.056 0.000 0.850 348 S CB 1.814 64.737 63.200 -0.461 0.000 1.151 348 S HN 0.884 nan 8.310 nan 0.000 0.491 349 E N 1.199 121.388 120.200 -0.019 0.000 2.151 349 E HA 0.370 4.720 4.350 0.000 0.000 0.275 349 E C -1.746 174.923 176.600 0.115 0.000 0.936 349 E CA -0.472 55.729 56.400 -0.332 0.000 0.777 349 E CB 0.787 30.343 29.700 -0.240 0.000 1.108 349 E HN 0.462 nan 8.360 nan 0.000 0.401 350 F N 5.953 125.883 119.950 -0.033 0.000 2.385 350 F HA 0.322 4.849 4.527 0.000 0.000 0.360 350 F C -1.183 174.531 175.800 -0.143 0.000 1.122 350 F CA -0.995 56.989 58.000 -0.026 0.000 1.090 350 F CB 0.813 39.842 39.000 0.049 0.000 1.150 350 F HN 0.418 nan 8.300 nan 0.000 0.472 351 L N 7.727 128.531 121.223 -0.699 0.000 2.255 351 L HA 0.395 4.736 4.340 0.000 0.000 0.289 351 L C -0.540 176.032 176.870 -0.498 0.000 1.046 351 L CA -0.466 54.125 54.840 -0.415 0.000 0.816 351 L CB 0.587 42.431 42.059 -0.359 0.000 1.197 351 L HN 0.510 nan 8.230 nan 0.000 0.427 352 M N 4.470 124.009 119.600 -0.101 0.000 2.474 352 M HA 0.021 4.501 4.480 0.000 0.000 0.352 352 M C 1.244 177.808 176.300 0.439 0.000 1.690 352 M CA 0.563 55.963 55.300 0.167 0.000 1.112 352 M CB 0.127 32.823 32.600 0.161 0.000 2.062 352 M HN 0.814 nan 8.290 nan 0.000 0.461 353 T N -1.212 113.489 114.554 0.244 0.000 3.037 353 T HA 0.024 4.374 4.350 0.000 0.000 0.251 353 T C 1.022 175.981 174.700 0.432 0.000 1.079 353 T CA 0.000 62.296 62.100 0.326 0.000 1.067 353 T CB 0.069 69.022 68.868 0.141 0.000 0.948 353 T HN 0.613 nan 8.240 nan 0.000 0.496 354 S N 3.460 119.341 115.700 0.302 0.000 2.737 354 S HA 0.076 4.546 4.470 0.000 0.000 0.315 354 S C -1.501 173.132 174.600 0.054 0.000 1.236 354 S CA -1.034 57.276 58.200 0.182 0.000 1.093 354 S CB 0.554 63.855 63.200 0.170 0.000 0.832 354 S HN 0.141 nan 8.310 nan 0.000 0.507 355 P HA -0.034 nan 4.420 nan 0.000 0.225 355 P C 0.404 177.616 177.300 -0.146 0.000 1.148 355 P CA 1.029 63.745 63.100 -0.640 0.000 0.779 355 P CB 0.021 31.530 31.700 -0.319 0.000 0.780 356 D N -3.575 116.825 120.400 0.001 0.000 2.594 356 D HA 0.028 4.668 4.640 0.000 0.000 0.256 356 D C -0.250 176.058 176.300 0.013 0.000 1.393 356 D CA -0.466 53.558 54.000 0.041 0.000 0.797 356 D CB -0.958 39.853 40.800 0.019 0.000 1.110 356 D HN 0.003 nan 8.370 nan 0.000 0.495 357 C N 1.119 120.435 119.300 0.027 0.000 4.432 357 C HA -0.143 4.317 4.460 0.000 0.000 0.294 357 C C 1.842 176.831 174.990 -0.001 0.000 1.398 357 C CA 0.886 59.888 59.018 -0.027 0.000 1.988 357 C CB -3.422 24.193 27.740 -0.210 0.000 1.251 357 C HN 0.618 nan 8.230 nan 0.000 0.791 358 S N -1.673 114.044 115.700 0.028 0.000 2.524 358 S HA 0.258 4.728 4.470 0.000 0.000 0.222 358 S C 0.449 175.074 174.600 0.042 0.000 1.040 358 S CA 0.763 58.977 58.200 0.024 0.000 0.915 358 S CB 0.309 63.517 63.200 0.014 0.000 0.831 358 S HN 1.066 nan 8.310 nan 0.000 0.492 359 T N 0.164 114.756 114.554 0.064 0.000 2.885 359 T HA 0.645 4.995 4.350 0.000 0.000 0.285 359 T C -0.073 174.693 174.700 0.109 0.000 1.019 359 T CA -0.917 61.224 62.100 0.069 0.000 1.010 359 T CB 1.149 70.053 68.868 0.061 0.000 1.022 359 T HN 0.181 nan 8.240 nan 0.000 0.466 360 L N 2.186 123.447 121.223 0.064 0.000 2.697 360 L HA 0.214 4.555 4.340 0.000 0.000 0.239 360 L C 1.437 178.376 176.870 0.114 0.000 1.430 360 L CA -0.379 54.485 54.840 0.039 0.000 1.193 360 L CB -0.686 41.306 42.059 -0.112 0.000 1.516 360 L HN 0.581 nan 8.230 nan 0.000 0.439 361 R N 2.186 122.806 120.500 0.199 0.000 2.522 361 R HA 0.134 4.474 4.340 0.000 0.000 0.284 361 R C -2.138 174.331 176.300 0.282 0.000 1.032 361 R CA -1.368 54.851 56.100 0.198 0.000 1.049 361 R CB 0.532 30.945 30.300 0.188 0.000 0.956 361 R HN 0.041 nan 8.270 nan 0.000 0.422 362 P HA -0.104 nan 4.420 nan 0.000 0.264 362 P C -0.281 177.118 177.300 0.164 0.000 1.179 362 P CA 0.243 63.466 63.100 0.206 0.000 0.763 362 P CB 0.636 32.424 31.700 0.147 0.000 0.806 363 Q N 2.460 122.325 119.800 0.108 0.000 2.135 363 Q HA -0.135 4.205 4.340 0.000 0.000 0.204 363 Q C 0.553 176.366 176.000 -0.312 0.000 0.981 363 Q CA 1.976 57.643 55.803 -0.228 0.000 0.856 363 Q CB -0.352 28.168 28.738 -0.364 0.000 0.902 363 Q HN 0.407 nan 8.270 nan 0.000 0.425 364 F N 0.525 120.491 119.950 0.028 0.000 2.708 364 F HA 0.272 4.799 4.527 0.000 0.000 0.300 364 F C -0.338 175.484 175.800 0.036 0.000 1.118 364 F CA -1.141 56.860 58.000 0.001 0.000 1.307 364 F CB -0.118 38.872 39.000 -0.017 0.000 0.986 364 F HN 0.025 nan 8.300 nan 0.000 0.522 365 D N 2.160 122.674 120.400 0.190 0.000 2.525 365 D HA -0.031 4.609 4.640 0.000 0.000 0.235 365 D C -1.458 174.923 176.300 0.136 0.000 1.137 365 D CA -0.721 53.369 54.000 0.149 0.000 0.868 365 D CB 1.084 41.961 40.800 0.128 0.000 1.180 365 D HN 0.011 nan 8.370 nan 0.000 0.465 366 P HA 0.045 nan 4.420 nan 0.000 0.251 366 P C 1.230 178.586 177.300 0.093 0.000 1.223 366 P CA -0.009 63.147 63.100 0.093 0.000 0.796 366 P CB 0.169 31.909 31.700 0.066 0.000 1.068 367 I N -0.876 119.764 120.570 0.117 0.000 2.916 367 I HA -0.043 4.127 4.170 0.000 0.000 0.267 367 I C 0.256 176.453 176.117 0.133 0.000 1.263 367 I CA 0.866 62.227 61.300 0.102 0.000 1.471 367 I CB -0.150 37.915 38.000 0.108 0.000 1.089 367 I HN -0.185 nan 8.210 nan 0.000 0.468 368 L N 0.573 121.893 121.223 0.162 0.000 2.349 368 L HA 0.439 4.779 4.340 0.000 0.000 0.278 368 L C -0.740 176.220 176.870 0.150 0.000 0.996 368 L CA -0.359 54.603 54.840 0.203 0.000 0.825 368 L CB 1.579 43.766 42.059 0.213 0.000 1.243 368 L HN -0.119 nan 8.230 nan 0.000 0.412 369 L N 3.232 124.538 121.223 0.139 0.000 2.334 369 L HA 0.327 4.667 4.340 0.000 0.000 0.277 369 L C 0.229 177.163 176.870 0.108 0.000 1.075 369 L CA -0.751 54.146 54.840 0.095 0.000 0.804 369 L CB 0.620 42.712 42.059 0.056 0.000 1.174 369 L HN 0.802 nan 8.230 nan 0.000 0.438 370 D N -0.418 120.032 120.400 0.084 0.000 2.733 370 D HA -0.269 4.371 4.640 0.000 0.000 0.232 370 D C 0.163 176.522 176.300 0.097 0.000 1.161 370 D CA 0.703 54.752 54.000 0.082 0.000 0.653 370 D CB -1.187 39.657 40.800 0.074 0.000 1.052 370 D HN 0.668 nan 8.370 nan 0.000 0.424 371 E N 0.812 121.076 120.200 0.106 0.000 2.351 371 E HA 0.193 4.543 4.350 0.000 0.000 0.266 371 E C -1.870 174.788 176.600 0.097 0.000 1.031 371 E CA -1.795 54.671 56.400 0.110 0.000 0.911 371 E CB 0.665 30.441 29.700 0.127 0.000 0.986 371 E HN 0.096 nan 8.360 nan 0.000 0.446 372 P HA 0.023 nan 4.420 nan 0.000 0.272 372 P C -1.045 176.278 177.300 0.038 0.000 1.230 372 P CA -0.364 62.774 63.100 0.064 0.000 0.788 372 P CB 0.708 32.456 31.700 0.080 0.000 0.949 373 V N -2.270 117.608 119.914 -0.060 0.000 2.823 373 V HA 0.559 4.679 4.120 0.000 0.000 0.312 373 V C -2.499 173.375 176.094 -0.367 0.000 1.072 373 V CA -2.820 59.365 62.300 -0.193 0.000 0.937 373 V CB 1.593 33.306 31.823 -0.182 0.000 1.013 373 V HN 0.391 nan 8.190 nan 0.000 0.430 374 P HA 0.140 nan 4.420 nan 0.000 0.264 374 P C -0.095 176.849 177.300 -0.593 0.000 1.537 374 P CA 0.149 62.796 63.100 -0.756 0.000 1.189 374 P CB 0.344 31.298 31.700 -1.244 0.000 1.687 375 V N 4.001 123.691 119.914 -0.373 0.000 2.485 375 V HA -0.018 4.102 4.120 0.000 0.000 0.287 375 V C 1.410 177.326 176.094 -0.296 0.000 1.022 375 V CA 0.462 62.588 62.300 -0.290 0.000 1.067 375 V CB -0.662 31.052 31.823 -0.180 0.000 0.967 375 V HN 0.680 nan 8.190 nan 0.000 0.479 376 N N 4.354 122.861 118.700 -0.323 0.000 2.758 376 N HA -0.181 4.559 4.740 0.000 0.000 0.248 376 N C 0.916 176.190 175.510 -0.392 0.000 1.076 376 N CA 1.491 54.365 53.050 -0.292 0.000 0.696 376 N CB -1.217 37.166 38.487 -0.175 0.000 0.979 376 N HN 1.544 nan 8.380 nan 0.000 0.550 377 G N -0.335 108.015 108.800 -0.750 0.000 2.416 377 G HA2 -0.342 3.618 3.960 0.000 0.000 0.301 377 G HA3 -0.342 3.618 3.960 0.000 0.000 0.301 377 G C 0.256 175.011 174.900 -0.242 0.000 0.985 377 G CA 1.284 45.851 45.100 -0.887 0.000 0.934 377 G HN 0.758 nan 8.290 nan 0.000 0.513 378 R N -1.407 118.978 120.500 -0.193 0.000 2.808 378 R HA 0.837 5.177 4.340 0.000 0.000 0.272 378 R C -0.284 176.011 176.300 -0.008 0.000 0.995 378 R CA -0.744 55.364 56.100 0.012 0.000 0.917 378 R CB 1.564 31.847 30.300 -0.029 0.000 1.217 378 R HN 0.157 nan 8.270 nan 0.000 0.471 379 I N 1.336 121.966 120.570 0.099 0.000 2.512 379 I HA 0.255 4.425 4.170 0.000 0.000 0.287 379 I C -0.526 175.583 176.117 -0.014 0.000 1.069 379 I CA -0.753 60.554 61.300 0.012 0.000 1.056 379 I CB 1.829 39.818 38.000 -0.018 0.000 1.229 379 I HN 0.493 nan 8.210 nan 0.000 0.429 380 H N 6.242 125.261 119.070 -0.084 0.000 2.615 380 H HA 0.141 4.697 4.556 0.000 0.000 0.363 380 H C 0.698 175.952 175.328 -0.124 0.000 1.148 380 H CA 0.224 56.218 56.048 -0.090 0.000 1.401 380 H CB 1.786 31.511 29.762 -0.062 0.000 1.461 380 H HN 0.669 nan 8.280 nan 0.000 0.588 381 K N 0.825 120.995 120.400 -0.385 0.000 2.209 381 K HA -0.119 4.201 4.320 0.000 0.000 0.204 381 K C 1.649 178.231 176.600 -0.030 0.000 1.048 381 K CA 1.597 57.685 56.287 -0.332 0.000 0.940 381 K CB -0.011 32.239 32.500 -0.417 0.000 0.729 381 K HN 0.412 nan 8.250 nan 0.000 0.451 382 S N 0.976 116.793 115.700 0.195 0.000 2.447 382 S HA -0.059 4.411 4.470 0.000 0.000 0.233 382 S C 2.006 176.691 174.600 0.142 0.000 1.006 382 S CA 0.858 59.184 58.200 0.211 0.000 0.957 382 S CB -0.419 62.920 63.200 0.231 0.000 0.773 382 S HN 0.149 nan 8.310 nan 0.000 0.507 383 V N 1.704 121.682 119.914 0.107 0.000 2.548 383 V HA 0.029 4.149 4.120 0.000 0.000 0.249 383 V C 2.198 178.349 176.094 0.095 0.000 1.055 383 V CA 1.310 63.656 62.300 0.075 0.000 1.065 383 V CB -0.716 31.132 31.823 0.042 0.000 0.681 383 V HN 0.478 nan 8.190 nan 0.000 0.462 384 L N -0.732 120.540 121.223 0.082 0.000 2.509 384 L HA 0.094 4.434 4.340 0.000 0.000 0.222 384 L C 1.195 178.268 176.870 0.339 0.000 1.123 384 L CA 0.391 55.302 54.840 0.118 0.000 0.856 384 L CB -0.267 41.677 42.059 -0.191 0.000 0.985 384 L HN 0.222 nan 8.230 nan 0.000 0.456 385 D N 2.434 123.020 120.400 0.310 0.000 2.817 385 D HA -0.012 4.628 4.640 0.000 0.000 0.226 385 D C 0.022 176.416 176.300 0.156 0.000 1.080 385 D CA 0.610 54.760 54.000 0.250 0.000 1.114 385 D CB 0.060 40.976 40.800 0.194 0.000 1.159 385 D HN 0.208 nan 8.370 nan 0.000 0.449 386 K N 0.930 121.440 120.400 0.182 0.000 2.318 386 K HA 0.386 4.706 4.320 0.000 0.000 0.249 386 K C -2.612 174.034 176.600 0.077 0.000 0.942 386 K CA -2.007 54.353 56.287 0.121 0.000 0.808 386 K CB 1.865 34.451 32.500 0.143 0.000 1.189 386 K HN -0.136 nan 8.250 nan 0.000 0.428 387 P HA -0.184 nan 4.420 nan 0.000 0.261 387 P C 0.697 177.970 177.300 -0.043 0.000 1.158 387 P CA 1.477 64.561 63.100 -0.027 0.000 0.758 387 P CB 0.210 31.907 31.700 -0.006 0.000 0.763 388 G N 3.018 111.727 108.800 -0.152 0.000 2.531 388 G HA2 -0.342 3.618 3.960 0.000 0.000 0.274 388 G HA3 -0.342 3.618 3.960 0.000 0.000 0.274 388 G C 0.425 175.038 174.900 -0.478 0.000 1.159 388 G CA 0.102 45.054 45.100 -0.247 0.000 0.969 388 G HN 0.394 nan 8.290 nan 0.000 0.554 389 F N 2.767 122.651 119.950 -0.109 0.000 2.765 389 F HA 0.429 4.956 4.527 -0.000 0.000 0.302 389 F C 2.231 178.084 175.800 0.089 0.000 1.111 389 F CA 1.360 59.262 58.000 -0.164 0.000 1.359 389 F CB 0.511 39.504 39.000 -0.011 0.000 1.097 389 F HN 1.720 nan 8.300 nan 0.000 0.577 390 G N 0.822 109.763 108.800 0.235 0.000 2.132 390 G HA2 -0.140 3.820 3.960 0.000 0.000 0.234 390 G HA3 -0.140 3.820 3.960 0.000 0.000 0.234 390 G C -0.045 174.987 174.900 0.220 0.000 0.989 390 G CA 0.163 45.403 45.100 0.234 0.000 0.676 390 G HN 0.587 nan 8.290 nan 0.000 0.522 391 V N -4.877 115.190 119.914 0.254 0.000 3.167 391 V HA 1.031 5.151 4.120 0.000 0.000 0.310 391 V C -0.691 175.649 176.094 0.410 0.000 1.207 391 V CA -1.315 61.148 62.300 0.273 0.000 1.059 391 V CB 2.275 34.239 31.823 0.234 0.000 1.079 391 V HN 0.154 nan 8.190 nan 0.000 0.446 392 E N 0.811 121.214 120.200 0.338 0.000 2.369 392 E HA 0.568 4.918 4.350 0.000 0.000 0.270 392 E C -1.478 175.103 176.600 -0.031 0.000 0.909 392 E CA -0.768 55.735 56.400 0.172 0.000 0.775 392 E CB 2.532 32.261 29.700 0.048 0.000 1.270 392 E HN 0.852 nan 8.360 nan 0.000 0.445 393 L N 2.430 123.319 121.223 -0.558 0.000 2.278 393 L HA 0.294 4.634 4.340 0.000 0.000 0.287 393 L C 0.027 176.731 176.870 -0.277 0.000 1.072 393 L CA -0.247 54.236 54.840 -0.596 0.000 0.819 393 L CB 0.236 41.696 42.059 -0.998 0.000 1.176 393 L HN 0.267 nan 8.230 nan 0.000 0.435 394 N N 4.215 122.831 118.700 -0.140 0.000 2.394 394 N HA -0.033 4.707 4.740 0.000 0.000 0.288 394 N C 0.874 176.272 175.510 -0.186 0.000 1.272 394 N CA 0.454 53.433 53.050 -0.119 0.000 1.004 394 N CB 0.008 38.464 38.487 -0.051 0.000 1.393 394 N HN 0.704 nan 8.380 nan 0.000 0.488 395 R N 1.783 122.146 120.500 -0.229 0.000 2.299 395 R HA 0.015 4.355 4.340 0.000 0.000 0.197 395 R C 0.539 176.674 176.300 -0.275 0.000 0.971 395 R CA 0.336 56.261 56.100 -0.293 0.000 1.030 395 R CB 0.350 30.460 30.300 -0.318 0.000 0.932 395 R HN 0.463 nan 8.270 nan 0.000 0.477 396 D N 0.439 120.704 120.400 -0.225 0.000 2.158 396 D HA -0.160 4.480 4.640 0.000 0.000 0.197 396 D C 0.619 176.681 176.300 -0.396 0.000 0.995 396 D CA 0.714 54.562 54.000 -0.252 0.000 0.846 396 D CB -0.390 40.312 40.800 -0.164 0.000 0.941 396 D HN 0.215 nan 8.370 nan 0.000 0.456 397 C N 1.624 120.745 119.300 -0.298 0.000 2.692 397 C HA -0.065 4.395 4.460 0.000 0.000 0.409 397 C C 1.152 175.920 174.990 -0.370 0.000 1.284 397 C CA -0.271 58.581 59.018 -0.277 0.000 1.909 397 C CB -0.352 27.313 27.740 -0.125 0.000 2.713 397 C HN 0.360 nan 8.230 nan 0.000 0.649 398 H N 2.826 121.842 119.070 -0.090 0.000 2.680 398 H HA 0.183 4.739 4.556 -0.000 0.000 0.224 398 H C -0.451 174.783 175.328 -0.156 0.000 1.866 398 H CA -0.310 55.672 56.048 -0.111 0.000 1.302 398 H CB -0.137 29.580 29.762 -0.076 0.000 1.709 398 H HN 0.338 nan 8.280 nan 0.000 0.537 399 L N 3.303 124.431 121.223 -0.158 0.000 2.456 399 L HA 0.016 4.357 4.340 0.000 0.000 0.277 399 L C 0.735 177.501 176.870 -0.174 0.000 1.124 399 L CA 0.252 54.974 54.840 -0.195 0.000 0.880 399 L CB 0.051 41.898 42.059 -0.353 0.000 1.192 399 L HN 0.094 nan 8.230 nan 0.000 0.463 400 K N 3.712 123.907 120.400 -0.342 0.000 2.174 400 K HA 0.399 4.719 4.320 0.000 0.000 0.275 400 K C 0.008 176.541 176.600 -0.111 0.000 1.015 400 K CA -0.626 55.433 56.287 -0.379 0.000 0.933 400 K CB 1.409 33.427 32.500 -0.803 0.000 1.025 400 K HN 0.315 nan 8.250 nan 0.000 0.463 401 R N 3.724 124.276 120.500 0.088 0.000 2.402 401 R HA 0.203 4.543 4.340 0.000 0.000 0.290 401 R C -1.755 174.590 176.300 0.074 0.000 1.321 401 R CA -1.092 55.108 56.100 0.166 0.000 1.283 401 R CB 0.517 30.953 30.300 0.226 0.000 1.111 401 R HN 0.329 nan 8.270 nan 0.000 0.578 402 P HA 0.025 nan 4.420 nan 0.000 0.236 402 P C -0.963 175.999 177.300 -0.563 0.000 1.177 402 P CA 0.646 63.621 63.100 -0.209 0.000 0.773 402 P CB 0.288 31.870 31.700 -0.197 0.000 0.878 403 Y N -0.563 119.788 120.300 0.084 0.000 2.492 403 Y HA 0.455 5.005 4.550 0.001 0.000 0.346 403 Y C 0.593 176.495 175.900 0.003 0.000 0.997 403 Y CA -0.676 57.440 58.100 0.028 0.000 1.025 403 Y CB 1.963 40.419 38.460 -0.006 0.000 1.263 403 Y HN -0.188 nan 8.280 nan 0.000 0.454 404 S N 0.967 116.749 115.700 0.137 0.000 2.806 404 S HA 0.725 5.195 4.470 0.000 0.000 0.306 404 S C -1.262 173.395 174.600 0.095 0.000 1.167 404 S CA -0.974 57.267 58.200 0.070 0.000 0.847 404 S CB 2.403 65.557 63.200 -0.077 0.000 1.216 404 S HN 0.826 nan 8.310 nan 0.000 0.532 405 H N 0.000 119.060 119.070 -0.017 0.000 2.539 405 H HA 0.000 4.556 4.556 0.000 0.000 0.296 405 H CA 0.000 56.032 56.048 -0.027 0.000 1.023 405 H CB 0.000 29.733 29.762 -0.049 0.000 1.292 405 H HN 0.000 nan 8.280 nan 0.000 0.496