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 1xmh_1_C DATA FIRST_RESID 2 DATA SEQUENCE SMLGERRRGL TDPEMAEVIL KALPEAPLDG NNKMGYFVTP RWKRLTEYEA DATA SEQUENCE LTVYAQPNAD WIAGGLDWGD WTQKFHGGRP SWGNETTELR TVDWFKHRDP DATA SEQUENCE LRRWHAPYVK DKAEEWRYTD RFLQGYSADG QIRAMNPTWR DEFINRYWGA DATA SEQUENCE FLFNEYGLFN AHSQGAREAL SDVTRVSLAF WGFDKIDIAQ MIQLERGFLA DATA SEQUENCE KIVPGFDEST AVPKAEWTNG EVYKSARLAV EGLWQEVFDW NESAFSVHAV DATA SEQUENCE YDALFGQFVR REFFQRLAPR FGDNLTPFFI NQAQTYFQIA KQGVQDLYYN DATA SEQUENCE CLGDDPEFSD YNRTVMRNWT GKWLEPTIAA LRDFMGLFAK LPAGTTDKEE DATA SEQUENCE ITASLYRVVD DWIEDYASRI DFKADRDQIV KAVLAGLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.603 174.600 0.005 0.000 1.055 2 S CA 0.000 58.203 58.200 0.004 0.000 1.107 2 S CB 0.000 63.202 63.200 0.004 0.000 0.593 3 M N -0.068 119.535 119.600 0.004 0.000 2.159 3 M HA 0.065 4.544 4.480 -0.000 0.000 0.263 3 M C 0.968 177.271 176.300 0.005 0.000 1.063 3 M CA 1.720 57.023 55.300 0.005 0.000 1.110 3 M CB -0.358 32.244 32.600 0.004 0.000 1.374 3 M HN 0.670 nan 8.290 nan 0.000 0.411 4 L N 0.396 121.621 121.223 0.005 0.000 2.416 4 L HA 0.373 4.713 4.340 -0.000 0.000 0.216 4 L C 0.908 177.781 176.870 0.005 0.000 1.098 4 L CA 1.266 56.109 54.840 0.005 0.000 0.840 4 L CB -0.245 41.816 42.059 0.005 0.000 0.981 4 L HN 0.550 nan 8.230 nan 0.000 0.462 5 G N -1.467 107.336 108.800 0.005 0.000 2.758 5 G HA2 -0.122 3.837 3.960 -0.000 0.000 0.686 5 G HA3 -0.122 3.837 3.960 -0.000 0.000 0.686 5 G C 0.298 175.201 174.900 0.005 0.000 1.389 5 G CA 0.182 45.285 45.100 0.005 0.000 0.845 5 G HN 0.309 nan 8.290 nan 0.000 0.572 6 E N 0.304 120.507 120.200 0.005 0.000 2.364 6 E HA 0.226 4.576 4.350 -0.000 0.000 0.196 6 E C 1.507 178.110 176.600 0.005 0.000 0.990 6 E CA 1.165 57.568 56.400 0.005 0.000 0.886 6 E CB 0.139 29.842 29.700 0.004 0.000 0.866 6 E HN 0.768 nan 8.360 nan 0.000 0.493 7 R N 1.127 121.631 120.500 0.005 0.000 2.316 7 R HA 0.244 4.584 4.340 -0.000 0.000 0.314 7 R C -0.662 175.641 176.300 0.006 0.000 1.069 7 R CA -0.284 55.819 56.100 0.006 0.000 0.959 7 R CB 0.247 30.550 30.300 0.006 0.000 0.987 7 R HN 0.199 nan 8.270 nan 0.000 0.446 8 R N 3.972 124.475 120.500 0.006 0.000 2.297 8 R HA 0.260 4.599 4.340 -0.000 0.000 0.308 8 R C -0.209 176.095 176.300 0.006 0.000 1.029 8 R CA -0.387 55.716 56.100 0.006 0.000 0.929 8 R CB 1.351 31.654 30.300 0.005 0.000 1.046 8 R HN 0.414 nan 8.270 nan 0.000 0.461 9 R N 0.984 121.488 120.500 0.007 0.000 2.346 9 R HA 0.176 4.516 4.340 -0.000 0.000 0.311 9 R C 1.193 177.498 176.300 0.007 0.000 0.983 9 R CA -0.369 55.735 56.100 0.007 0.000 0.880 9 R CB 1.559 31.863 30.300 0.008 0.000 1.100 9 R HN 0.869 nan 8.270 nan 0.000 0.453 10 G N 2.158 110.962 108.800 0.007 0.000 2.470 10 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.220 10 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.220 10 G C 1.038 175.942 174.900 0.007 0.000 1.121 10 G CA 0.425 45.529 45.100 0.007 0.000 0.766 10 G HN 0.425 nan 8.290 nan 0.000 0.553 11 L N 1.105 122.333 121.223 0.008 0.000 2.270 11 L HA 0.158 4.498 4.340 -0.000 0.000 0.210 11 L C 2.716 179.591 176.870 0.008 0.000 1.104 11 L CA 2.356 57.200 54.840 0.008 0.000 0.804 11 L CB -0.087 41.978 42.059 0.009 0.000 0.937 11 L HN 0.278 nan 8.230 nan 0.000 0.450 12 T N -5.476 109.082 114.554 0.007 0.000 2.978 12 T HA 0.069 4.419 4.350 -0.000 0.000 0.248 12 T C 0.835 175.539 174.700 0.006 0.000 1.018 12 T CA -0.190 61.914 62.100 0.007 0.000 1.026 12 T CB -0.415 68.457 68.868 0.007 0.000 1.032 12 T HN 0.246 nan 8.240 nan 0.000 0.485 13 D N 3.531 123.935 120.400 0.006 0.000 2.363 13 D HA 0.098 4.738 4.640 -0.000 0.000 0.263 13 D C -1.530 174.773 176.300 0.005 0.000 1.258 13 D CA -1.525 52.479 54.000 0.005 0.000 0.907 13 D CB 1.591 42.394 40.800 0.005 0.000 1.107 13 D HN 0.030 nan 8.370 nan 0.000 0.495 14 P HA -0.212 nan 4.420 nan 0.000 0.217 14 P C 1.154 178.456 177.300 0.004 0.000 1.162 14 P CA 1.232 64.334 63.100 0.004 0.000 0.901 14 P CB 0.228 31.931 31.700 0.004 0.000 0.793 15 E N -0.996 119.207 120.200 0.004 0.000 2.051 15 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 15 E C 1.913 178.515 176.600 0.004 0.000 0.991 15 E CA 1.376 57.778 56.400 0.004 0.000 0.799 15 E CB -0.424 29.278 29.700 0.004 0.000 0.748 15 E HN 0.125 nan 8.360 nan 0.000 0.449 16 M N 0.222 119.825 119.600 0.004 0.000 2.132 16 M HA -0.086 4.394 4.480 -0.000 0.000 0.263 16 M C 2.437 178.740 176.300 0.005 0.000 1.065 16 M CA 1.453 56.755 55.300 0.005 0.000 1.122 16 M CB -0.104 32.499 32.600 0.005 0.000 1.365 16 M HN 0.196 nan 8.290 nan 0.000 0.411 17 A N -0.083 122.740 122.820 0.005 0.000 1.902 17 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 17 A C 2.097 179.684 177.584 0.005 0.000 1.181 17 A CA 1.602 53.642 52.037 0.005 0.000 0.623 17 A CB -0.558 18.445 19.000 0.005 0.000 0.818 17 A HN 0.339 nan 8.150 nan 0.000 0.443 18 E N -0.092 120.111 120.200 0.004 0.000 2.110 18 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 18 E C 2.164 178.766 176.600 0.004 0.000 0.988 18 E CA 1.139 57.542 56.400 0.004 0.000 0.804 18 E CB -0.457 29.245 29.700 0.004 0.000 0.745 18 E HN 0.350 nan 8.360 nan 0.000 0.458 19 V N 1.030 120.947 119.914 0.004 0.000 2.295 19 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 19 V C 2.425 178.521 176.094 0.004 0.000 1.049 19 V CA 1.513 63.815 62.300 0.004 0.000 1.024 19 V CB -0.400 31.425 31.823 0.004 0.000 0.648 19 V HN 0.219 nan 8.190 nan 0.000 0.447 20 I N -0.451 120.121 120.570 0.004 0.000 2.179 20 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 20 I C 2.331 178.451 176.117 0.004 0.000 1.088 20 I CA 1.601 62.903 61.300 0.005 0.000 1.357 20 I CB -0.349 37.654 38.000 0.005 0.000 1.051 20 I HN 0.247 nan 8.210 nan 0.000 0.409 21 L N 0.542 121.768 121.223 0.004 0.000 2.083 21 L HA -0.242 4.098 4.340 -0.000 0.000 0.209 21 L C 2.611 179.483 176.870 0.003 0.000 1.083 21 L CA 1.418 56.260 54.840 0.004 0.000 0.752 21 L CB -0.618 41.443 42.059 0.004 0.000 0.899 21 L HN 0.256 nan 8.230 nan 0.000 0.433 22 K N 0.499 120.901 120.400 0.003 0.000 2.097 22 K HA -0.138 4.181 4.320 -0.000 0.000 0.205 22 K C 1.949 178.550 176.600 0.003 0.000 1.050 22 K CA 1.242 57.531 56.287 0.003 0.000 0.938 22 K CB -0.007 32.495 32.500 0.003 0.000 0.718 22 K HN 0.280 nan 8.250 nan 0.000 0.442 23 A N 0.924 123.746 122.820 0.003 0.000 2.208 23 A HA 0.140 4.460 4.320 -0.000 0.000 0.209 23 A C 0.732 178.318 177.584 0.003 0.000 1.161 23 A CA 0.006 52.045 52.037 0.003 0.000 0.782 23 A CB -0.176 18.826 19.000 0.003 0.000 0.816 23 A HN 0.195 nan 8.150 nan 0.000 0.477 24 L N 1.663 122.888 121.223 0.003 0.000 2.461 24 L HA 0.201 4.541 4.340 -0.000 0.000 0.272 24 L C -1.548 175.324 176.870 0.002 0.000 1.197 24 L CA -1.490 53.351 54.840 0.003 0.000 0.836 24 L CB 0.281 42.342 42.059 0.003 0.000 1.105 24 L HN 0.253 nan 8.230 nan 0.000 0.477 25 P HA 0.184 nan 4.420 nan 0.000 0.276 25 P C 0.190 177.490 177.300 0.000 0.000 1.252 25 P CA -0.302 62.798 63.100 0.001 0.000 0.802 25 P CB 0.780 32.480 31.700 -0.000 0.000 1.035 26 E N 0.141 120.341 120.200 -0.000 0.000 2.268 26 E HA 0.212 4.562 4.350 -0.000 0.000 0.195 26 E C 1.018 177.618 176.600 -0.001 0.000 0.995 26 E CA 1.255 57.654 56.400 -0.000 0.000 0.836 26 E CB -0.207 29.493 29.700 -0.001 0.000 0.763 26 E HN 0.896 nan 8.360 nan 0.000 0.491 27 A N -0.917 121.902 122.820 -0.001 0.000 2.599 27 A HA 0.616 4.936 4.320 -0.000 0.000 0.290 27 A C -2.921 174.661 177.584 -0.003 0.000 1.101 27 A CA -1.057 50.979 52.037 -0.002 0.000 0.674 27 A CB 0.565 19.563 19.000 -0.003 0.000 1.277 27 A HN 0.086 nan 8.150 nan 0.000 0.419 28 P HA 0.236 nan 4.420 nan 0.000 0.266 28 P C 0.390 177.685 177.300 -0.008 0.000 1.195 28 P CA -0.041 63.056 63.100 -0.005 0.000 0.768 28 P CB 0.308 32.005 31.700 -0.006 0.000 0.838 29 L N 0.854 122.073 121.223 -0.007 0.000 2.675 29 L HA 0.086 4.426 4.340 -0.000 0.000 0.238 29 L C 0.624 177.485 176.870 -0.016 0.000 1.155 29 L CA 0.982 55.817 54.840 -0.009 0.000 0.881 29 L CB -0.404 41.652 42.059 -0.006 0.000 1.008 29 L HN 0.445 nan 8.230 nan 0.000 0.443 30 D N -1.452 118.936 120.400 -0.020 0.000 2.812 30 D HA 0.132 4.772 4.640 -0.000 0.000 0.210 30 D C 0.381 176.659 176.300 -0.038 0.000 1.260 30 D CA -0.078 53.901 54.000 -0.034 0.000 0.817 30 D CB 1.845 42.620 40.800 -0.041 0.000 1.694 30 D HN -0.066 nan 8.370 nan 0.000 0.530 31 G N 2.124 110.897 108.800 -0.046 0.000 2.813 31 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.209 31 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.209 31 G C 0.770 175.635 174.900 -0.058 0.000 1.150 31 G CA -0.125 44.950 45.100 -0.042 0.000 0.785 31 G HN 0.339 nan 8.290 nan 0.000 0.535 32 N N 2.110 120.753 118.700 -0.095 0.000 2.605 32 N HA 0.011 4.750 4.740 -0.000 0.000 0.258 32 N C 0.613 176.072 175.510 -0.086 0.000 1.156 32 N CA -0.480 52.485 53.050 -0.142 0.000 1.008 32 N CB 0.060 38.366 38.487 -0.303 0.000 1.354 32 N HN 0.254 nan 8.380 nan 0.000 0.509 33 N N 0.682 119.360 118.700 -0.036 0.000 2.327 33 N HA 0.014 4.754 4.740 -0.000 0.000 0.231 33 N C -0.531 174.996 175.510 0.028 0.000 1.130 33 N CA -0.152 52.899 53.050 0.000 0.000 0.845 33 N CB -0.232 38.256 38.487 0.002 0.000 1.073 33 N HN 0.313 nan 8.380 nan 0.000 0.496 34 K N 1.187 121.617 120.400 0.050 0.000 2.414 34 K HA 0.321 4.641 4.320 -0.000 0.000 0.251 34 K C 0.143 176.858 176.600 0.192 0.000 1.037 34 K CA -0.775 55.570 56.287 0.096 0.000 0.980 34 K CB 0.524 33.082 32.500 0.097 0.000 1.280 34 K HN 0.327 nan 8.250 nan 0.000 0.451 35 M N 1.879 121.552 119.600 0.121 0.000 2.248 35 M HA 0.301 4.781 4.480 -0.000 0.000 0.345 35 M C 1.134 177.448 176.300 0.022 0.000 1.243 35 M CA 2.245 57.616 55.300 0.118 0.000 1.090 35 M CB -0.449 32.179 32.600 0.045 0.000 1.683 35 M HN 1.448 nan 8.290 nan 0.000 0.450 36 G N 5.537 114.297 108.800 -0.066 0.000 2.143 36 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.248 36 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.248 36 G C 0.084 174.658 174.900 -0.542 0.000 0.991 36 G CA 0.777 45.587 45.100 -0.483 0.000 0.689 36 G HN 1.037 nan 8.290 nan 0.000 0.522 37 Y N -0.433 119.781 120.300 -0.145 0.000 2.384 37 Y HA 0.101 4.651 4.550 -0.000 0.000 0.289 37 Y C 2.111 177.985 175.900 -0.044 0.000 1.152 37 Y CA 1.313 59.381 58.100 -0.054 0.000 1.258 37 Y CB -0.830 37.659 38.460 0.049 0.000 0.979 37 Y HN 0.600 nan 8.280 nan 0.000 0.549 38 F N -0.462 119.041 119.950 -0.744 0.000 2.811 38 F HA 0.392 4.919 4.527 -0.000 0.000 0.301 38 F C 0.047 175.750 175.800 -0.160 0.000 1.151 38 F CA -1.122 56.618 58.000 -0.432 0.000 1.412 38 F CB -0.990 37.642 39.000 -0.614 0.000 1.113 38 F HN -0.179 nan 8.300 nan 0.000 0.579 39 V N 1.653 121.221 119.914 -0.576 0.000 2.530 39 V HA 0.095 4.215 4.120 -0.000 0.000 0.282 39 V C 0.499 176.509 176.094 -0.140 0.000 1.048 39 V CA -0.529 61.588 62.300 -0.304 0.000 0.997 39 V CB 0.968 32.543 31.823 -0.414 0.000 0.987 39 V HN 0.247 nan 8.190 nan 0.000 0.477 40 T N 8.170 122.684 114.554 -0.067 0.000 2.751 40 T HA 0.199 4.549 4.350 -0.000 0.000 0.290 40 T C -2.222 172.415 174.700 -0.104 0.000 0.919 40 T CA -0.488 61.579 62.100 -0.056 0.000 1.136 40 T CB 0.395 69.245 68.868 -0.031 0.000 0.875 40 T HN 0.507 nan 8.240 nan 0.000 0.532 41 P HA 0.267 nan 4.420 nan 0.000 0.271 41 P C 0.648 177.839 177.300 -0.182 0.000 1.216 41 P CA -0.567 62.480 63.100 -0.089 0.000 0.771 41 P CB 0.817 32.514 31.700 -0.004 0.000 0.864 42 R N 3.578 123.851 120.500 -0.379 0.000 2.093 42 R HA 0.029 4.369 4.340 -0.000 0.000 0.224 42 R C 0.377 176.266 176.300 -0.686 0.000 1.101 42 R CA 1.429 57.092 56.100 -0.728 0.000 0.979 42 R CB -0.153 29.275 30.300 -1.453 0.000 0.877 42 R HN 0.513 nan 8.270 nan 0.000 0.441 43 W N -0.554 120.760 121.300 0.023 0.000 2.879 43 W HA 0.350 5.010 4.660 -0.000 0.000 0.491 43 W C 1.802 178.334 176.519 0.021 0.000 1.615 43 W CA -0.218 57.142 57.345 0.026 0.000 1.532 43 W CB -0.475 29.005 29.460 0.034 0.000 2.340 43 W HN 0.032 nan 8.180 nan 0.000 0.706 44 K N 0.774 121.348 120.400 0.290 0.000 1.987 44 K HA -0.067 4.253 4.320 -0.000 0.000 0.216 44 K C 1.293 177.973 176.600 0.132 0.000 1.051 44 K CA 2.417 58.799 56.287 0.159 0.000 0.942 44 K CB -1.204 31.373 32.500 0.128 0.000 0.722 44 K HN 0.502 nan 8.250 nan 0.000 0.444 45 R N -0.720 119.872 120.500 0.152 0.000 2.803 45 R HA 0.734 5.073 4.340 -0.000 0.000 0.276 45 R C -0.241 176.147 176.300 0.147 0.000 0.978 45 R CA -0.335 55.835 56.100 0.116 0.000 0.939 45 R CB 0.520 30.871 30.300 0.085 0.000 1.179 45 R HN 0.707 nan 8.270 nan 0.000 0.472 46 L N 1.690 122.971 121.223 0.097 0.000 2.514 46 L HA 0.311 4.650 4.340 -0.000 0.000 0.280 46 L C 0.875 177.812 176.870 0.111 0.000 1.223 46 L CA 0.992 55.883 54.840 0.084 0.000 0.864 46 L CB 0.936 43.002 42.059 0.012 0.000 1.118 46 L HN 1.009 nan 8.230 nan 0.000 0.494 47 T N 0.119 114.767 114.554 0.157 0.000 2.944 47 T HA 0.313 4.663 4.350 -0.000 0.000 0.284 47 T C 0.767 175.506 174.700 0.064 0.000 1.010 47 T CA -0.316 61.876 62.100 0.153 0.000 1.025 47 T CB 1.148 70.180 68.868 0.275 0.000 1.079 47 T HN 0.736 nan 8.240 nan 0.000 0.516 48 E N -0.268 119.961 120.200 0.049 0.000 2.077 48 E HA -0.187 4.162 4.350 -0.000 0.000 0.193 48 E C 1.596 178.070 176.600 -0.209 0.000 0.989 48 E CA 1.052 57.398 56.400 -0.091 0.000 0.800 48 E CB -0.281 29.396 29.700 -0.038 0.000 0.746 48 E HN 0.754 nan 8.360 nan 0.000 0.452 49 Y N 1.699 121.922 120.300 -0.129 0.000 2.114 49 Y HA -0.274 4.276 4.550 -0.000 0.000 0.282 49 Y C 1.755 177.606 175.900 -0.081 0.000 1.165 49 Y CA 2.316 60.378 58.100 -0.064 0.000 1.148 49 Y CB -0.372 38.207 38.460 0.198 0.000 0.972 49 Y HN 0.070 nan 8.280 nan 0.000 0.504 50 E N 0.139 120.156 120.200 -0.306 0.000 2.047 50 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 50 E C 2.456 178.841 176.600 -0.358 0.000 0.987 50 E CA 1.054 57.195 56.400 -0.433 0.000 0.799 50 E CB -0.422 29.165 29.700 -0.188 0.000 0.752 50 E HN 0.574 nan 8.360 nan 0.000 0.449 51 A N 1.192 123.855 122.820 -0.262 0.000 1.883 51 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 51 A C 2.154 179.582 177.584 -0.259 0.000 1.186 51 A CA 1.255 53.145 52.037 -0.246 0.000 0.624 51 A CB -0.697 18.194 19.000 -0.181 0.000 0.822 51 A HN 0.159 nan 8.150 nan 0.000 0.444 52 L N -0.953 120.075 121.223 -0.325 0.000 2.478 52 L HA -0.047 4.293 4.340 -0.000 0.000 0.223 52 L C 2.130 178.857 176.870 -0.238 0.000 1.140 52 L CA 1.250 55.899 54.840 -0.318 0.000 0.842 52 L CB -0.327 41.404 42.059 -0.546 0.000 0.953 52 L HN 0.390 nan 8.230 nan 0.000 0.452 53 T N -1.909 112.475 114.554 -0.283 0.000 3.114 53 T HA 0.121 4.471 4.350 -0.000 0.000 0.240 53 T C 0.734 175.300 174.700 -0.223 0.000 0.983 53 T CA -0.191 61.764 62.100 -0.241 0.000 1.151 53 T CB 0.249 68.921 68.868 -0.326 0.000 0.974 53 T HN -0.158 nan 8.240 nan 0.000 0.442 54 V N 3.422 123.141 119.914 -0.324 0.000 2.557 54 V HA 0.022 4.141 4.120 -0.000 0.000 0.301 54 V C 0.299 176.193 176.094 -0.334 0.000 1.026 54 V CA 0.438 62.501 62.300 -0.396 0.000 1.137 54 V CB -1.101 30.370 31.823 -0.586 0.000 0.917 54 V HN 0.669 nan 8.190 nan 0.000 0.484 55 Y N 1.229 121.446 120.300 -0.138 0.000 4.912 55 Y HA -0.293 4.257 4.550 -0.000 0.000 0.252 55 Y C 1.661 177.530 175.900 -0.052 0.000 0.965 55 Y CA 0.601 58.549 58.100 -0.254 0.000 1.978 55 Y CB -2.208 36.101 38.460 -0.252 0.000 1.477 55 Y HN 0.677 nan 8.280 nan 0.000 0.606 56 A N -0.024 122.854 122.820 0.096 0.000 1.930 56 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 56 A C 1.385 179.025 177.584 0.092 0.000 1.175 56 A CA 1.300 53.376 52.037 0.064 0.000 0.627 56 A CB -0.241 18.762 19.000 0.005 0.000 0.815 56 A HN 0.527 nan 8.150 nan 0.000 0.443 57 Q N 1.042 120.912 119.800 0.116 0.000 2.286 57 Q HA 0.145 4.485 4.340 -0.000 0.000 0.267 57 Q C -2.108 174.012 176.000 0.199 0.000 1.028 57 Q CA -1.736 54.097 55.803 0.051 0.000 0.901 57 Q CB 0.733 29.365 28.738 -0.178 0.000 1.183 57 Q HN 0.255 nan 8.270 nan 0.000 0.392 58 P HA 0.001 nan 4.420 nan 0.000 0.249 58 P C -1.000 176.485 177.300 0.309 0.000 1.686 58 P CA -0.053 63.211 63.100 0.273 0.000 0.873 58 P CB -0.070 31.822 31.700 0.320 0.000 1.828 59 N N 1.036 119.899 118.700 0.271 0.000 2.518 59 N HA 0.266 5.006 4.740 -0.000 0.000 0.266 59 N C 0.548 175.990 175.510 -0.113 0.000 1.196 59 N CA 0.022 53.144 53.050 0.121 0.000 0.947 59 N CB 0.709 39.301 38.487 0.175 0.000 1.098 59 N HN 0.191 nan 8.380 nan 0.000 0.450 60 A N 0.738 123.303 122.820 -0.424 0.000 2.257 60 A HA 0.203 4.523 4.320 -0.000 0.000 0.289 60 A C 0.898 178.352 177.584 -0.218 0.000 1.095 60 A CA -0.505 51.335 52.037 -0.329 0.000 0.836 60 A CB 0.239 19.015 19.000 -0.374 0.000 1.111 60 A HN 0.746 nan 8.150 nan 0.000 0.497 61 D N 0.036 120.440 120.400 0.006 0.000 2.265 61 D HA -0.221 4.419 4.640 -0.000 0.000 0.208 61 D C 1.319 177.712 176.300 0.156 0.000 0.977 61 D CA 1.561 55.617 54.000 0.093 0.000 0.871 61 D CB -0.464 40.418 40.800 0.137 0.000 0.925 61 D HN 0.805 nan 8.370 nan 0.000 0.485 62 W N 0.628 121.979 121.300 0.086 0.000 2.961 62 W HA 0.269 4.929 4.660 -0.000 0.000 0.240 62 W C -0.146 176.465 176.519 0.154 0.000 1.305 62 W CA -0.597 56.808 57.345 0.100 0.000 1.465 62 W CB -0.664 28.837 29.460 0.067 0.000 1.135 62 W HN -0.106 nan 8.180 nan 0.000 0.688 63 I N 1.982 122.514 120.570 -0.063 0.000 2.390 63 I HA 0.343 4.513 4.170 -0.000 0.000 0.283 63 I C 0.694 176.939 176.117 0.213 0.000 1.016 63 I CA -1.103 60.222 61.300 0.042 0.000 1.151 63 I CB 1.194 39.094 38.000 -0.166 0.000 1.293 63 I HN -0.157 nan 8.210 nan 0.000 0.458 64 A N 4.904 127.902 122.820 0.298 0.000 2.568 64 A HA 0.204 4.524 4.320 -0.000 0.000 0.273 64 A C 1.429 179.201 177.584 0.314 0.000 0.978 64 A CA 1.353 53.535 52.037 0.243 0.000 0.946 64 A CB -0.767 18.277 19.000 0.074 0.000 0.842 64 A HN 1.354 nan 8.150 nan 0.000 0.484 65 G N 1.731 110.706 108.800 0.292 0.000 2.213 65 G HA2 0.051 4.011 3.960 -0.000 0.000 0.226 65 G HA3 0.051 4.011 3.960 -0.000 0.000 0.226 65 G C 1.079 176.236 174.900 0.429 0.000 0.992 65 G CA 0.345 45.691 45.100 0.410 0.000 0.632 65 G HN 2.194 nan 8.290 nan 0.000 0.511 66 G N -0.255 108.765 108.800 0.368 0.000 2.491 66 G HA2 0.496 4.456 3.960 -0.000 0.000 0.238 66 G HA3 0.496 4.456 3.960 -0.000 0.000 0.238 66 G C 1.000 175.914 174.900 0.024 0.000 1.277 66 G CA 0.025 45.260 45.100 0.225 0.000 0.851 66 G HN 0.666 nan 8.290 nan 0.000 0.573 67 L N 0.650 121.808 121.223 -0.108 0.000 2.664 67 L HA 0.215 4.555 4.340 -0.000 0.000 0.233 67 L C 0.965 177.782 176.870 -0.088 0.000 1.113 67 L CA -0.255 54.481 54.840 -0.173 0.000 0.896 67 L CB -0.005 41.812 42.059 -0.403 0.000 1.163 67 L HN 0.415 nan 8.230 nan 0.000 0.497 68 D N 0.251 120.605 120.400 -0.077 0.000 2.478 68 D HA 0.160 4.800 4.640 -0.000 0.000 0.269 68 D C -0.819 175.511 176.300 0.051 0.000 1.232 68 D CA -0.230 53.721 54.000 -0.082 0.000 1.059 68 D CB 1.201 41.885 40.800 -0.193 0.000 1.104 68 D HN 0.020 nan 8.370 nan 0.000 0.566 69 W N -1.143 120.124 121.300 -0.054 0.000 3.083 69 W HA 0.507 5.167 4.660 -0.000 0.000 0.333 69 W C -0.169 176.360 176.519 0.015 0.000 1.217 69 W CA -0.796 56.550 57.345 0.001 0.000 1.170 69 W CB 0.103 29.561 29.460 -0.002 0.000 1.437 69 W HN 0.771 nan 8.180 nan 0.000 0.557 70 G N 1.558 110.623 108.800 0.441 0.000 2.795 70 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.664 70 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.664 70 G C -0.820 174.158 174.900 0.130 0.000 1.381 70 G CA -0.133 45.129 45.100 0.270 0.000 0.853 70 G HN 0.815 nan 8.290 nan 0.000 0.545 71 D N -0.761 119.661 120.400 0.038 0.000 2.384 71 D HA 0.414 5.054 4.640 -0.000 0.000 0.244 71 D C 0.714 176.996 176.300 -0.030 0.000 1.251 71 D CA -0.264 53.739 54.000 0.007 0.000 0.961 71 D CB 0.329 41.125 40.800 -0.007 0.000 1.116 71 D HN 0.421 nan 8.370 nan 0.000 0.484 72 W N -0.507 120.943 121.300 0.249 0.000 2.126 72 W HA 0.084 4.744 4.660 -0.000 0.000 0.346 72 W C 2.047 178.597 176.519 0.052 0.000 1.279 72 W CA -0.169 57.261 57.345 0.142 0.000 1.259 72 W CB 0.442 29.994 29.460 0.153 0.000 1.133 72 W HN 0.386 nan 8.180 nan 0.000 0.592 73 T N -1.763 112.962 114.554 0.285 0.000 2.942 73 T HA -0.085 4.265 4.350 -0.000 0.000 0.265 73 T C 0.415 175.170 174.700 0.092 0.000 1.062 73 T CA 0.668 62.844 62.100 0.127 0.000 1.139 73 T CB 0.077 68.990 68.868 0.075 0.000 0.883 73 T HN 0.472 nan 8.240 nan 0.000 0.468 74 Q N 0.206 120.064 119.800 0.095 0.000 2.263 74 Q HA 0.460 4.800 4.340 -0.000 0.000 0.266 74 Q C -1.549 174.450 176.000 -0.001 0.000 1.002 74 Q CA -0.779 55.029 55.803 0.010 0.000 0.790 74 Q CB 1.706 30.407 28.738 -0.062 0.000 1.272 74 Q HN 0.284 nan 8.270 nan 0.000 0.435 75 K N 1.819 122.234 120.400 0.025 0.000 2.354 75 K HA 0.494 4.813 4.320 -0.000 0.000 0.238 75 K C -0.672 175.954 176.600 0.042 0.000 1.068 75 K CA -0.772 55.568 56.287 0.088 0.000 0.925 75 K CB 0.832 33.449 32.500 0.195 0.000 1.286 75 K HN 0.303 nan 8.250 nan 0.000 0.500 76 F N 1.240 121.162 119.950 -0.047 0.000 2.444 76 F HA 0.071 4.598 4.527 -0.000 0.000 0.331 76 F C 1.335 177.131 175.800 -0.006 0.000 1.167 76 F CA -0.071 57.920 58.000 -0.016 0.000 1.262 76 F CB 0.225 39.232 39.000 0.011 0.000 1.196 76 F HN 0.243 nan 8.300 nan 0.000 0.583 77 H N 1.005 120.182 119.070 0.179 0.000 3.034 77 H HA 0.187 4.743 4.556 -0.000 0.000 0.324 77 H C 1.141 176.540 175.328 0.117 0.000 1.015 77 H CA 1.493 57.604 56.048 0.105 0.000 1.429 77 H CB 0.347 30.153 29.762 0.073 0.000 1.429 77 H HN 0.858 nan 8.280 nan 0.000 0.585 78 G N 2.110 111.006 108.800 0.160 0.000 2.284 78 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.216 78 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.216 78 G C 0.966 175.915 174.900 0.082 0.000 1.009 78 G CA 0.253 45.419 45.100 0.111 0.000 0.625 78 G HN 1.293 nan 8.290 nan 0.000 0.501 79 G N -0.855 108.006 108.800 0.102 0.000 2.211 79 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.201 79 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.201 79 G C 0.329 175.299 174.900 0.117 0.000 0.997 79 G CA 0.973 46.128 45.100 0.092 0.000 0.652 79 G HN 0.986 nan 8.290 nan 0.000 0.500 80 R N 2.080 122.639 120.500 0.098 0.000 2.502 80 R HA 0.205 4.545 4.340 -0.000 0.000 0.292 80 R C -2.037 174.368 176.300 0.174 0.000 0.998 80 R CA -0.633 55.483 56.100 0.028 0.000 1.056 80 R CB 0.209 30.347 30.300 -0.270 0.000 0.939 80 R HN 0.262 nan 8.270 nan 0.000 0.411 81 P HA 0.040 nan 4.420 nan 0.000 0.272 81 P C 0.139 177.505 177.300 0.109 0.000 1.223 81 P CA -0.142 63.193 63.100 0.392 0.000 0.784 81 P CB 0.677 32.840 31.700 0.771 0.000 0.923 82 S N 0.439 115.915 115.700 -0.373 0.000 2.374 82 S HA -0.099 4.371 4.470 -0.000 0.000 0.227 82 S C 0.426 174.556 174.600 -0.784 0.000 1.037 82 S CA 1.176 58.903 58.200 -0.790 0.000 1.024 82 S CB -0.311 61.928 63.200 -1.600 0.000 0.861 82 S HN 0.558 nan 8.310 nan 0.000 0.456 83 W N -0.205 120.857 121.300 -0.397 0.000 3.022 83 W HA 0.617 5.277 4.660 -0.000 0.000 0.335 83 W C 0.077 176.699 176.519 0.172 0.000 1.133 83 W CA -0.927 56.342 57.345 -0.128 0.000 1.219 83 W CB 1.500 30.847 29.460 -0.187 0.000 1.409 83 W HN 0.155 nan 8.180 nan 0.000 0.507 84 G N 1.261 110.283 108.800 0.371 0.000 2.677 84 G HA2 0.144 4.104 3.960 -0.000 0.000 0.291 84 G HA3 0.144 4.104 3.960 -0.000 0.000 0.291 84 G C 0.156 175.243 174.900 0.311 0.000 1.435 84 G CA -0.625 44.727 45.100 0.421 0.000 0.826 84 G HN 0.364 nan 8.290 nan 0.000 0.491 85 N N 0.242 119.156 118.700 0.357 0.000 2.309 85 N HA -0.118 4.622 4.740 -0.000 0.000 0.182 85 N C 1.899 177.571 175.510 0.270 0.000 1.018 85 N CA 1.451 54.690 53.050 0.314 0.000 0.876 85 N CB 0.126 38.806 38.487 0.322 0.000 0.972 85 N HN 0.876 nan 8.380 nan 0.000 0.434 86 E N 0.868 121.219 120.200 0.251 0.000 2.463 86 E HA -0.109 4.241 4.350 -0.000 0.000 0.201 86 E C 1.011 177.726 176.600 0.192 0.000 1.045 86 E CA 1.156 57.673 56.400 0.195 0.000 0.872 86 E CB -0.462 29.334 29.700 0.160 0.000 0.797 86 E HN 0.324 nan 8.360 nan 0.000 0.538 87 T N -2.494 112.203 114.554 0.239 0.000 3.107 87 T HA 0.066 4.416 4.350 -0.000 0.000 0.249 87 T C 0.514 175.394 174.700 0.300 0.000 1.096 87 T CA 0.308 62.576 62.100 0.280 0.000 1.012 87 T CB 0.641 69.706 68.868 0.328 0.000 0.977 87 T HN 0.080 nan 8.240 nan 0.000 0.527 88 T N 0.022 114.712 114.554 0.226 0.000 2.932 88 T HA 0.302 4.652 4.350 -0.000 0.000 0.318 88 T C -0.067 174.759 174.700 0.209 0.000 1.265 88 T CA -0.603 61.564 62.100 0.111 0.000 1.036 88 T CB 1.933 70.681 68.868 -0.200 0.000 1.209 88 T HN -0.079 nan 8.240 nan 0.000 0.484 89 E N 2.054 122.414 120.200 0.267 0.000 2.285 89 E HA 0.120 4.470 4.350 -0.000 0.000 0.194 89 E C 0.687 177.456 176.600 0.281 0.000 0.997 89 E CA 0.360 56.926 56.400 0.277 0.000 0.845 89 E CB 0.087 29.957 29.700 0.283 0.000 0.782 89 E HN 0.561 nan 8.360 nan 0.000 0.491 90 L N 2.057 123.427 121.223 0.244 0.000 2.439 90 L HA 0.133 4.472 4.340 -0.000 0.000 0.269 90 L C 0.791 177.786 176.870 0.208 0.000 1.179 90 L CA 0.137 55.107 54.840 0.216 0.000 0.828 90 L CB 0.325 42.498 42.059 0.190 0.000 1.106 90 L HN -0.171 nan 8.230 nan 0.000 0.467 91 R N 0.928 121.417 120.500 -0.018 0.000 2.854 91 R HA 0.714 5.054 4.340 -0.000 0.000 0.271 91 R C -0.613 175.270 176.300 -0.695 0.000 0.994 91 R CA -0.594 55.210 56.100 -0.494 0.000 0.945 91 R CB 2.239 31.894 30.300 -1.075 0.000 1.194 91 R HN 0.657 nan 8.270 nan 0.000 0.476 92 T N -1.199 112.861 114.554 -0.824 0.000 2.769 92 T HA 0.192 4.542 4.350 -0.000 0.000 0.306 92 T C 0.345 174.927 174.700 -0.196 0.000 1.400 92 T CA -0.515 61.294 62.100 -0.484 0.000 1.007 92 T CB 1.520 69.861 68.868 -0.878 0.000 1.392 92 T HN 0.106 nan 8.240 nan 0.000 0.500 93 V N 1.289 121.221 119.914 0.030 0.000 2.951 93 V HA 0.253 4.373 4.120 -0.000 0.000 0.255 93 V C 0.360 176.463 176.094 0.015 0.000 1.088 93 V CA 1.453 63.810 62.300 0.094 0.000 1.109 93 V CB -0.096 31.781 31.823 0.090 0.000 0.724 93 V HN 0.820 nan 8.190 nan 0.000 0.471 94 D N -2.630 117.717 120.400 -0.088 0.000 2.484 94 D HA 0.085 4.725 4.640 -0.000 0.000 0.206 94 D C -0.253 176.014 176.300 -0.055 0.000 1.322 94 D CA -0.542 53.469 54.000 0.019 0.000 0.913 94 D CB 0.440 41.309 40.800 0.113 0.000 1.559 94 D HN 0.096 nan 8.370 nan 0.000 0.565 95 W N 2.300 123.608 121.300 0.013 0.000 2.611 95 W HA 0.049 4.709 4.660 -0.000 0.000 0.251 95 W C 1.503 177.844 176.519 -0.296 0.000 1.265 95 W CA -0.016 57.231 57.345 -0.163 0.000 1.295 95 W CB -0.004 29.277 29.460 -0.299 0.000 1.129 95 W HN 0.383 nan 8.180 nan 0.000 0.630 96 F N 0.302 120.326 119.950 0.123 0.000 2.773 96 F HA 0.133 4.660 4.527 -0.000 0.000 0.304 96 F C 2.215 177.962 175.800 -0.088 0.000 1.129 96 F CA 1.001 58.969 58.000 -0.052 0.000 1.378 96 F CB -1.036 37.818 39.000 -0.243 0.000 1.095 96 F HN -0.137 nan 8.300 nan 0.000 0.565 97 K N -0.101 120.359 120.400 0.100 0.000 2.217 97 K HA -0.110 4.210 4.320 -0.000 0.000 0.202 97 K C 0.906 177.518 176.600 0.020 0.000 1.051 97 K CA 0.813 57.117 56.287 0.029 0.000 0.952 97 K CB -1.190 31.318 32.500 0.013 0.000 0.736 97 K HN 0.496 nan 8.250 nan 0.000 0.453 98 H N 1.038 120.100 119.070 -0.013 0.000 2.972 98 H HA 0.104 4.660 4.556 -0.000 0.000 0.343 98 H C -0.723 174.625 175.328 0.034 0.000 1.054 98 H CA 0.334 56.387 56.048 0.008 0.000 1.412 98 H CB 0.488 30.263 29.762 0.022 0.000 1.385 98 H HN 0.160 nan 8.280 nan 0.000 0.600 99 R N 3.461 123.567 120.500 -0.658 0.000 2.533 99 R HA 0.072 4.411 4.340 -0.000 0.000 0.288 99 R C -1.139 174.958 176.300 -0.338 0.000 1.039 99 R CA -0.887 55.028 56.100 -0.308 0.000 0.909 99 R CB 1.373 31.588 30.300 -0.141 0.000 1.195 99 R HN 0.738 nan 8.270 nan 0.000 0.438 100 D N 3.911 124.262 120.400 -0.082 0.000 2.358 100 D HA 0.135 4.775 4.640 -0.000 0.000 0.258 100 D C -1.511 174.834 176.300 0.075 0.000 1.223 100 D CA -1.926 52.078 54.000 0.007 0.000 0.886 100 D CB 1.376 42.153 40.800 -0.039 0.000 1.120 100 D HN 0.104 nan 8.370 nan 0.000 0.482 101 P HA -0.068 nan 4.420 nan 0.000 0.221 101 P C 1.016 178.320 177.300 0.007 0.000 1.145 101 P CA 0.894 64.103 63.100 0.182 0.000 0.795 101 P CB 0.196 31.996 31.700 0.167 0.000 0.775 102 L N -1.761 119.444 121.223 -0.030 0.000 2.592 102 L HA 0.193 4.533 4.340 -0.000 0.000 0.227 102 L C 0.498 177.246 176.870 -0.204 0.000 1.127 102 L CA -0.075 54.713 54.840 -0.086 0.000 0.884 102 L CB -0.474 41.580 42.059 -0.007 0.000 1.065 102 L HN -0.128 nan 8.230 nan 0.000 0.457 103 R N 0.823 121.083 120.500 -0.399 0.000 3.322 103 R HA -0.191 4.149 4.340 -0.000 0.000 0.253 103 R C -0.294 175.675 176.300 -0.552 0.000 0.987 103 R CA 0.392 55.973 56.100 -0.864 0.000 0.666 103 R CB -1.793 28.271 30.300 -0.393 0.000 1.072 103 R HN 0.398 nan 8.270 nan 0.000 0.447 104 R N 1.737 122.037 120.500 -0.334 0.000 2.210 104 R HA 0.156 4.496 4.340 -0.000 0.000 0.338 104 R C 0.608 177.166 176.300 0.430 0.000 1.062 104 R CA -0.261 55.885 56.100 0.075 0.000 0.902 104 R CB 0.462 30.868 30.300 0.177 0.000 1.050 104 R HN 0.286 nan 8.270 nan 0.000 0.461 105 W N 2.271 123.758 121.300 0.312 0.000 2.568 105 W HA 0.239 4.899 4.660 -0.000 0.000 0.396 105 W C 1.199 177.970 176.519 0.420 0.000 1.554 105 W CA -0.915 56.665 57.345 0.392 0.000 1.605 105 W CB -0.389 29.267 29.460 0.326 0.000 1.543 105 W HN 0.497 nan 8.180 nan 0.000 0.692 106 H N 0.849 120.210 119.070 0.486 0.000 2.319 106 H HA -0.192 4.364 4.556 -0.000 0.000 0.297 106 H C 2.116 177.356 175.328 -0.146 0.000 1.097 106 H CA 3.237 59.432 56.048 0.245 0.000 1.285 106 H CB -0.415 29.500 29.762 0.256 0.000 1.368 106 H HN 0.528 nan 8.280 nan 0.000 0.495 107 A N 1.351 123.917 122.820 -0.423 0.000 1.859 107 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 107 A C -0.065 177.190 177.584 -0.549 0.000 1.198 107 A CA 2.027 53.706 52.037 -0.597 0.000 0.629 107 A CB -1.561 16.795 19.000 -1.074 0.000 0.830 107 A HN 0.431 nan 8.150 nan 0.000 0.446 108 P HA -0.165 nan 4.420 nan 0.000 0.216 108 P C 1.451 178.566 177.300 -0.309 0.000 1.150 108 P CA 1.297 64.148 63.100 -0.414 0.000 0.837 108 P CB -0.186 31.287 31.700 -0.378 0.000 0.786 109 Y N 1.287 121.296 120.300 -0.485 0.000 2.089 109 Y HA -0.207 4.343 4.550 -0.000 0.000 0.282 109 Y C 2.076 177.666 175.900 -0.516 0.000 1.139 109 Y CA 1.687 59.424 58.100 -0.606 0.000 1.123 109 Y CB -1.130 36.656 38.460 -1.123 0.000 0.980 109 Y HN -0.184 nan 8.280 nan 0.000 0.493 110 V N -0.636 118.928 119.914 -0.582 0.000 2.759 110 V HA -0.170 3.950 4.120 -0.000 0.000 0.256 110 V C 2.237 178.139 176.094 -0.320 0.000 1.080 110 V CA 2.058 64.060 62.300 -0.498 0.000 1.101 110 V CB -0.933 30.688 31.823 -0.336 0.000 0.698 110 V HN 0.405 nan 8.190 nan 0.000 0.477 111 K N 0.672 120.906 120.400 -0.277 0.000 2.002 111 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 111 K C 1.890 178.391 176.600 -0.166 0.000 1.048 111 K CA 2.215 58.393 56.287 -0.181 0.000 0.930 111 K CB -0.327 32.069 32.500 -0.172 0.000 0.714 111 K HN 0.495 nan 8.250 nan 0.000 0.438 112 D N 0.562 120.833 120.400 -0.215 0.000 2.117 112 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 112 D C 1.785 177.994 176.300 -0.152 0.000 0.987 112 D CA 1.174 55.075 54.000 -0.165 0.000 0.829 112 D CB -0.056 40.639 40.800 -0.174 0.000 0.961 112 D HN 0.260 nan 8.370 nan 0.000 0.460 113 K N 0.391 120.616 120.400 -0.291 0.000 2.097 113 K HA -0.035 4.285 4.320 -0.000 0.000 0.205 113 K C 1.967 178.542 176.600 -0.042 0.000 1.050 113 K CA 1.052 57.205 56.287 -0.223 0.000 0.938 113 K CB -0.000 32.232 32.500 -0.446 0.000 0.718 113 K HN 0.044 nan 8.250 nan 0.000 0.442 114 A N 1.399 124.189 122.820 -0.050 0.000 1.902 114 A HA -0.192 4.127 4.320 -0.000 0.000 0.217 114 A C 1.785 179.449 177.584 0.134 0.000 1.181 114 A CA 1.666 53.752 52.037 0.081 0.000 0.623 114 A CB -0.443 18.575 19.000 0.030 0.000 0.818 114 A HN 0.455 nan 8.150 nan 0.000 0.443 115 E N -0.298 119.938 120.200 0.061 0.000 2.077 115 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 115 E C 1.960 178.653 176.600 0.155 0.000 0.989 115 E CA 1.429 57.873 56.400 0.074 0.000 0.800 115 E CB -0.194 29.514 29.700 0.014 0.000 0.746 115 E HN 0.748 nan 8.360 nan 0.000 0.452 116 E N 0.274 120.575 120.200 0.168 0.000 2.106 116 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 116 E C 1.619 178.442 176.600 0.372 0.000 0.984 116 E CA 0.741 57.289 56.400 0.246 0.000 0.806 116 E CB -0.151 29.671 29.700 0.203 0.000 0.750 116 E HN 0.424 nan 8.360 nan 0.000 0.458 117 W N 1.541 122.896 121.300 0.091 0.000 2.378 117 W HA -0.175 4.485 4.660 -0.000 0.000 0.313 117 W C 1.904 178.480 176.519 0.095 0.000 1.197 117 W CA 0.688 58.084 57.345 0.086 0.000 1.304 117 W CB 0.083 29.568 29.460 0.041 0.000 1.148 117 W HN -0.048 nan 8.180 nan 0.000 0.494 118 R N -0.557 119.997 120.500 0.090 0.000 2.096 118 R HA -0.224 4.116 4.340 -0.000 0.000 0.235 118 R C 2.092 178.396 176.300 0.007 0.000 1.127 118 R CA 1.638 57.678 56.100 -0.099 0.000 0.968 118 R CB -1.276 29.016 30.300 -0.013 0.000 0.861 118 R HN 0.313 nan 8.270 nan 0.000 0.440 119 Y N 1.982 122.293 120.300 0.018 0.000 2.314 119 Y HA -0.120 4.430 4.550 -0.000 0.000 0.293 119 Y C 2.131 178.095 175.900 0.108 0.000 1.129 119 Y CA 1.208 59.345 58.100 0.061 0.000 1.201 119 Y CB -0.336 38.185 38.460 0.101 0.000 0.999 119 Y HN -0.105 nan 8.280 nan 0.000 0.541 120 T N 0.247 114.832 114.554 0.051 0.000 2.708 120 T HA -0.213 4.137 4.350 -0.000 0.000 0.266 120 T C 1.736 176.312 174.700 -0.207 0.000 1.037 120 T CA 1.664 63.767 62.100 0.006 0.000 1.146 120 T CB -0.472 68.613 68.868 0.362 0.000 0.865 120 T HN 0.507 nan 8.240 nan 0.000 0.435 121 D N 0.561 120.790 120.400 -0.284 0.000 2.123 121 D HA -0.120 4.520 4.640 -0.000 0.000 0.196 121 D C 2.359 178.497 176.300 -0.270 0.000 0.992 121 D CA 1.106 54.894 54.000 -0.353 0.000 0.833 121 D CB 0.002 40.499 40.800 -0.504 0.000 0.954 121 D HN 0.218 nan 8.370 nan 0.000 0.455 122 R N -0.833 119.537 120.500 -0.217 0.000 2.081 122 R HA -0.120 4.219 4.340 -0.000 0.000 0.235 122 R C 2.355 178.510 176.300 -0.242 0.000 1.131 122 R CA 1.230 57.236 56.100 -0.157 0.000 0.960 122 R CB -0.568 29.721 30.300 -0.018 0.000 0.856 122 R HN 0.219 nan 8.270 nan 0.000 0.436 123 F N 0.881 120.486 119.950 -0.576 0.000 2.134 123 F HA -0.161 4.366 4.527 -0.000 0.000 0.299 123 F C 1.543 177.015 175.800 -0.546 0.000 1.097 123 F CA 1.483 59.056 58.000 -0.712 0.000 1.264 123 F CB -0.247 37.932 39.000 -1.367 0.000 1.001 123 F HN -0.055 nan 8.300 nan 0.000 0.479 124 L N 0.013 120.751 121.223 -0.809 0.000 2.093 124 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 124 L C 2.559 179.217 176.870 -0.353 0.000 1.085 124 L CA 1.379 55.715 54.840 -0.840 0.000 0.755 124 L CB -0.848 40.773 42.059 -0.729 0.000 0.904 124 L HN 0.250 nan 8.230 nan 0.000 0.435 125 Q N -0.375 119.280 119.800 -0.243 0.000 2.167 125 Q HA -0.116 4.223 4.340 -0.000 0.000 0.202 125 Q C 2.254 178.182 176.000 -0.120 0.000 0.970 125 Q CA 1.392 57.130 55.803 -0.109 0.000 0.855 125 Q CB -0.248 28.430 28.738 -0.100 0.000 0.911 125 Q HN 0.607 nan 8.270 nan 0.000 0.438 126 G N -0.234 108.445 108.800 -0.202 0.000 2.430 126 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.216 126 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.216 126 G C 1.170 175.954 174.900 -0.194 0.000 1.146 126 G CA 0.209 45.207 45.100 -0.169 0.000 0.793 126 G HN 0.318 nan 8.290 nan 0.000 0.537 127 Y N 2.753 122.761 120.300 -0.487 0.000 2.163 127 Y HA -0.193 4.357 4.550 -0.000 0.000 0.288 127 Y C 3.195 179.011 175.900 -0.140 0.000 1.136 127 Y CA 2.081 59.923 58.100 -0.430 0.000 1.147 127 Y CB -0.120 37.861 38.460 -0.798 0.000 0.987 127 Y HN 0.311 nan 8.280 nan 0.000 0.509 128 S N 0.376 116.174 115.700 0.164 0.000 2.348 128 S HA -0.216 4.254 4.470 -0.000 0.000 0.221 128 S C 2.242 176.812 174.600 -0.051 0.000 1.033 128 S CA 1.017 59.278 58.200 0.103 0.000 1.010 128 S CB -1.282 62.012 63.200 0.157 0.000 0.891 128 S HN 0.492 nan 8.310 nan 0.000 0.442 129 A N 1.494 124.281 122.820 -0.056 0.000 2.070 129 A HA -0.079 4.240 4.320 -0.000 0.000 0.220 129 A C 1.857 179.383 177.584 -0.097 0.000 1.159 129 A CA 1.743 53.738 52.037 -0.070 0.000 0.656 129 A CB -0.810 18.154 19.000 -0.060 0.000 0.800 129 A HN 0.525 nan 8.150 nan 0.000 0.453 130 D N -1.641 118.673 120.400 -0.142 0.000 2.340 130 D HA 0.238 4.878 4.640 -0.000 0.000 0.220 130 D C 1.336 177.520 176.300 -0.193 0.000 1.039 130 D CA 1.004 54.909 54.000 -0.158 0.000 0.866 130 D CB -0.160 40.534 40.800 -0.177 0.000 0.913 130 D HN 0.467 nan 8.370 nan 0.000 0.523 131 G N 1.139 109.811 108.800 -0.212 0.000 2.233 131 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.270 131 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.270 131 G C 0.997 175.738 174.900 -0.265 0.000 1.011 131 G CA 0.717 45.697 45.100 -0.200 0.000 0.762 131 G HN 0.446 nan 8.290 nan 0.000 0.511 132 Q N -1.127 118.383 119.800 -0.484 0.000 2.368 132 Q HA -0.014 4.326 4.340 -0.000 0.000 0.210 132 Q C 2.510 178.319 176.000 -0.318 0.000 0.982 132 Q CA 1.111 56.618 55.803 -0.493 0.000 0.884 132 Q CB -0.080 28.182 28.738 -0.794 0.000 0.933 132 Q HN 0.683 nan 8.270 nan 0.000 0.460 133 I N 0.930 121.344 120.570 -0.260 0.000 2.614 133 I HA -0.227 3.943 4.170 -0.000 0.000 0.258 133 I C 1.767 177.911 176.117 0.045 0.000 1.189 133 I CA 1.194 62.525 61.300 0.052 0.000 1.462 133 I CB -0.060 37.998 38.000 0.096 0.000 1.092 133 I HN 0.014 nan 8.210 nan 0.000 0.442 134 R N 0.496 120.986 120.500 -0.017 0.000 2.127 134 R HA -0.092 4.248 4.340 -0.000 0.000 0.238 134 R C 1.879 178.201 176.300 0.035 0.000 1.134 134 R CA 1.384 57.487 56.100 0.005 0.000 0.975 134 R CB -0.546 29.741 30.300 -0.022 0.000 0.865 134 R HN 0.458 nan 8.270 nan 0.000 0.447 135 A N 0.332 123.174 122.820 0.037 0.000 2.337 135 A HA 0.136 4.456 4.320 -0.000 0.000 0.227 135 A C 0.697 178.345 177.584 0.106 0.000 1.259 135 A CA -0.291 51.779 52.037 0.056 0.000 0.870 135 A CB -0.083 18.936 19.000 0.032 0.000 0.927 135 A HN 0.168 nan 8.150 nan 0.000 0.497 136 M N 1.374 121.064 119.600 0.149 0.000 2.180 136 M HA 0.157 4.637 4.480 -0.000 0.000 0.358 136 M C -0.035 176.408 176.300 0.238 0.000 1.233 136 M CA -0.472 54.962 55.300 0.222 0.000 1.114 136 M CB 0.457 33.227 32.600 0.283 0.000 1.594 136 M HN 0.375 nan 8.290 nan 0.000 0.467 137 N N 6.007 124.883 118.700 0.293 0.000 2.411 137 N HA 0.025 4.765 4.740 -0.000 0.000 0.261 137 N C -2.185 173.513 175.510 0.313 0.000 1.248 137 N CA -0.789 52.449 53.050 0.314 0.000 0.885 137 N CB 1.087 39.848 38.487 0.456 0.000 1.062 137 N HN 0.446 nan 8.380 nan 0.000 0.471 138 P HA -0.077 nan 4.420 nan 0.000 0.215 138 P C 1.091 178.525 177.300 0.223 0.000 1.153 138 P CA 1.487 64.715 63.100 0.213 0.000 0.853 138 P CB 0.190 31.987 31.700 0.162 0.000 0.788 139 T N -1.398 113.296 114.554 0.233 0.000 2.746 139 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 139 T C 1.426 176.303 174.700 0.295 0.000 1.039 139 T CA 0.918 63.160 62.100 0.237 0.000 1.142 139 T CB -0.901 68.117 68.868 0.251 0.000 0.866 139 T HN 0.287 nan 8.240 nan 0.000 0.444 140 W N 2.822 124.164 121.300 0.070 0.000 2.358 140 W HA -0.117 4.542 4.660 -0.000 0.000 0.303 140 W C 2.359 179.012 176.519 0.223 0.000 1.208 140 W CA 1.181 58.513 57.345 -0.021 0.000 1.274 140 W CB -0.368 28.834 29.460 -0.430 0.000 1.138 140 W HN 0.162 nan 8.180 nan 0.000 0.515 141 R N 0.592 121.227 120.500 0.226 0.000 2.070 141 R HA -0.170 4.170 4.340 -0.000 0.000 0.232 141 R C 1.734 178.174 176.300 0.234 0.000 1.138 141 R CA 2.249 58.478 56.100 0.215 0.000 0.936 141 R CB -0.727 29.750 30.300 0.295 0.000 0.839 141 R HN -0.005 nan 8.270 nan 0.000 0.429 142 D N -0.516 120.008 120.400 0.207 0.000 2.277 142 D HA -0.094 4.546 4.640 -0.000 0.000 0.208 142 D C 1.428 177.719 176.300 -0.014 0.000 0.962 142 D CA 0.942 55.012 54.000 0.117 0.000 0.865 142 D CB 0.224 41.073 40.800 0.082 0.000 0.939 142 D HN 0.284 nan 8.370 nan 0.000 0.510 143 E N -0.821 119.369 120.200 -0.016 0.000 2.288 143 E HA 0.103 4.453 4.350 -0.000 0.000 0.200 143 E C 1.464 177.918 176.600 -0.243 0.000 0.880 143 E CA 0.191 56.489 56.400 -0.171 0.000 0.971 143 E CB -0.082 29.489 29.700 -0.215 0.000 0.954 143 E HN 0.062 nan 8.360 nan 0.000 0.489 144 F N 0.094 119.994 119.950 -0.082 0.000 2.335 144 F HA 0.048 4.575 4.527 -0.000 0.000 0.296 144 F C 1.761 177.524 175.800 -0.062 0.000 1.091 144 F CA 0.354 58.297 58.000 -0.096 0.000 1.399 144 F CB 0.072 38.627 39.000 -0.741 0.000 1.067 144 F HN 0.100 nan 8.300 nan 0.000 0.520 145 I N -0.165 120.359 120.570 -0.077 0.000 2.296 145 I HA -0.158 4.012 4.170 -0.000 0.000 0.242 145 I C 2.156 178.414 176.117 0.235 0.000 1.087 145 I CA 1.054 62.419 61.300 0.108 0.000 1.393 145 I CB -1.498 36.563 38.000 0.102 0.000 1.093 145 I HN 0.111 nan 8.210 nan 0.000 0.421 146 N N 1.178 119.991 118.700 0.188 0.000 2.058 146 N HA -0.227 4.513 4.740 -0.000 0.000 0.191 146 N C 2.088 177.584 175.510 -0.023 0.000 1.037 146 N CA 1.723 54.837 53.050 0.108 0.000 0.848 146 N CB 0.009 38.415 38.487 -0.135 0.000 1.021 146 N HN 0.218 nan 8.380 nan 0.000 0.422 147 R N -1.576 118.847 120.500 -0.127 0.000 2.055 147 R HA -0.016 4.324 4.340 -0.000 0.000 0.221 147 R C 1.774 177.943 176.300 -0.217 0.000 1.154 147 R CA 1.035 56.959 56.100 -0.294 0.000 0.975 147 R CB -0.397 29.534 30.300 -0.614 0.000 0.869 147 R HN 0.319 nan 8.270 nan 0.000 0.437 148 Y N -1.065 119.351 120.300 0.193 0.000 2.314 148 Y HA -0.116 4.434 4.550 -0.000 0.000 0.294 148 Y C 2.199 178.443 175.900 0.573 0.000 1.119 148 Y CA 0.860 59.244 58.100 0.473 0.000 1.179 148 Y CB -0.331 38.406 38.460 0.461 0.000 1.025 148 Y HN 0.275 nan 8.280 nan 0.000 0.541 149 W N 1.006 122.419 121.300 0.189 0.000 2.409 149 W HA -0.100 4.560 4.660 -0.000 0.000 0.299 149 W C 2.068 178.552 176.519 -0.058 0.000 1.203 149 W CA 1.133 58.277 57.345 -0.335 0.000 1.298 149 W CB -0.380 28.788 29.460 -0.487 0.000 1.127 149 W HN 0.156 nan 8.180 nan 0.000 0.528 150 G N 0.958 109.773 108.800 0.025 0.000 2.446 150 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.217 150 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.217 150 G C 1.616 176.472 174.900 -0.074 0.000 1.168 150 G CA 1.727 46.762 45.100 -0.108 0.000 0.771 150 G HN 0.373 nan 8.290 nan 0.000 0.551 151 A N 0.090 122.942 122.820 0.053 0.000 1.978 151 A HA 0.029 4.349 4.320 -0.000 0.000 0.220 151 A C 2.127 179.598 177.584 -0.189 0.000 1.170 151 A CA 1.490 53.571 52.037 0.074 0.000 0.636 151 A CB -0.532 18.546 19.000 0.129 0.000 0.810 151 A HN 0.401 nan 8.150 nan 0.000 0.448 152 F N 1.005 120.699 119.950 -0.426 0.000 2.408 152 F HA -0.100 4.427 4.527 -0.000 0.000 0.300 152 F C 1.763 177.196 175.800 -0.611 0.000 1.090 152 F CA 1.130 58.826 58.000 -0.507 0.000 1.427 152 F CB -0.250 38.539 39.000 -0.351 0.000 1.070 152 F HN 0.295 nan 8.300 nan 0.000 0.549 153 L N -1.622 119.196 121.223 -0.676 0.000 2.131 153 L HA -0.102 4.237 4.340 -0.000 0.000 0.210 153 L C 1.796 178.121 176.870 -0.909 0.000 1.092 153 L CA 1.789 56.145 54.840 -0.807 0.000 0.759 153 L CB -1.887 39.691 42.059 -0.801 0.000 0.903 153 L HN -0.005 nan 8.230 nan 0.000 0.435 154 F N 0.564 119.956 119.950 -0.930 0.000 2.325 154 F HA -0.069 4.457 4.527 -0.000 0.000 0.299 154 F C 2.609 177.678 175.800 -1.217 0.000 1.090 154 F CA 1.390 58.712 58.000 -1.130 0.000 1.392 154 F CB -0.848 37.046 39.000 -1.844 0.000 1.053 154 F HN 0.344 nan 8.300 nan 0.000 0.521 155 N N 0.802 118.733 118.700 -1.281 0.000 2.058 155 N HA -0.183 4.557 4.740 -0.000 0.000 0.191 155 N C 1.736 176.965 175.510 -0.470 0.000 1.037 155 N CA 1.545 54.165 53.050 -0.716 0.000 0.848 155 N CB -0.041 38.080 38.487 -0.609 0.000 1.021 155 N HN 0.186 nan 8.380 nan 0.000 0.422 156 E N 0.070 119.861 120.200 -0.682 0.000 2.110 156 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 156 E C 1.758 178.218 176.600 -0.235 0.000 0.988 156 E CA 0.706 56.864 56.400 -0.404 0.000 0.804 156 E CB -0.653 28.785 29.700 -0.437 0.000 0.745 156 E HN 0.546 nan 8.360 nan 0.000 0.458 157 Y N 1.381 121.435 120.300 -0.409 0.000 2.242 157 Y HA -0.088 4.462 4.550 -0.000 0.000 0.291 157 Y C 2.337 178.120 175.900 -0.195 0.000 1.137 157 Y CA 1.728 59.660 58.100 -0.280 0.000 1.181 157 Y CB -0.583 37.638 38.460 -0.398 0.000 0.989 157 Y HN 0.012 nan 8.280 nan 0.000 0.527 158 G N 0.279 108.913 108.800 -0.277 0.000 2.402 158 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.216 158 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.216 158 G C 1.678 176.337 174.900 -0.401 0.000 1.162 158 G CA 1.035 45.946 45.100 -0.315 0.000 0.777 158 G HN 0.440 nan 8.290 nan 0.000 0.539 159 L N -0.330 120.772 121.223 -0.200 0.000 2.131 159 L HA -0.013 4.327 4.340 -0.000 0.000 0.210 159 L C 2.585 179.421 176.870 -0.056 0.000 1.092 159 L CA 1.069 55.839 54.840 -0.116 0.000 0.759 159 L CB -0.540 41.522 42.059 0.004 0.000 0.903 159 L HN 0.299 nan 8.230 nan 0.000 0.435 160 F N 1.699 121.487 119.950 -0.270 0.000 2.046 160 F HA -0.245 4.282 4.527 -0.000 0.000 0.297 160 F C 2.052 177.646 175.800 -0.344 0.000 1.123 160 F CA 2.037 59.875 58.000 -0.270 0.000 1.199 160 F CB -0.799 37.962 39.000 -0.397 0.000 0.972 160 F HN 0.042 nan 8.300 nan 0.000 0.474 161 N N 0.259 118.089 118.700 -1.451 0.000 2.272 161 N HA -0.125 4.615 4.740 -0.000 0.000 0.185 161 N C 1.881 176.631 175.510 -1.266 0.000 1.014 161 N CA 0.887 52.869 53.050 -1.780 0.000 0.870 161 N CB -0.342 36.607 38.487 -2.563 0.000 0.975 161 N HN 0.472 nan 8.380 nan 0.000 0.433 162 A N 0.114 122.416 122.820 -0.864 0.000 2.070 162 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 162 A C 1.214 178.577 177.584 -0.368 0.000 1.159 162 A CA 1.315 53.082 52.037 -0.451 0.000 0.656 162 A CB -0.560 18.224 19.000 -0.361 0.000 0.800 162 A HN 0.384 nan 8.150 nan 0.000 0.453 163 H N -0.288 118.569 119.070 -0.355 0.000 2.551 163 H HA 0.024 4.580 4.556 -0.000 0.000 0.266 163 H C 2.440 177.643 175.328 -0.208 0.000 0.977 163 H CA 0.853 56.791 56.048 -0.183 0.000 1.163 163 H CB 0.058 29.764 29.762 -0.093 0.000 1.381 163 H HN 0.671 nan 8.280 nan 0.000 0.581 164 S N 0.279 115.848 115.700 -0.220 0.000 2.365 164 S HA -0.337 4.133 4.470 -0.000 0.000 0.225 164 S C 2.095 176.648 174.600 -0.079 0.000 1.039 164 S CA 1.647 59.748 58.200 -0.166 0.000 1.033 164 S CB -0.243 62.844 63.200 -0.188 0.000 0.887 164 S HN 0.586 nan 8.310 nan 0.000 0.447 165 Q N 1.391 121.152 119.800 -0.064 0.000 2.124 165 Q HA -0.030 4.310 4.340 -0.000 0.000 0.202 165 Q C 2.267 178.253 176.000 -0.022 0.000 0.977 165 Q CA 1.488 57.271 55.803 -0.033 0.000 0.850 165 Q CB -0.905 27.810 28.738 -0.037 0.000 0.901 165 Q HN 0.727 nan 8.270 nan 0.000 0.429 166 G N 0.237 109.039 108.800 0.005 0.000 2.422 166 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.218 166 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.218 166 G C 1.437 176.238 174.900 -0.166 0.000 1.146 166 G CA 0.762 45.857 45.100 -0.008 0.000 0.769 166 G HN 0.484 nan 8.290 nan 0.000 0.547 167 A N 0.598 123.359 122.820 -0.098 0.000 1.972 167 A HA -0.017 4.303 4.320 -0.000 0.000 0.219 167 A C 2.312 179.831 177.584 -0.108 0.000 1.169 167 A CA 2.144 54.111 52.037 -0.117 0.000 0.635 167 A CB -0.287 18.673 19.000 -0.066 0.000 0.810 167 A HN 0.354 nan 8.150 nan 0.000 0.446 168 R N -0.223 120.227 120.500 -0.083 0.000 2.112 168 R HA 0.042 4.382 4.340 -0.000 0.000 0.216 168 R C 1.369 177.675 176.300 0.011 0.000 1.080 168 R CA 1.544 57.626 56.100 -0.030 0.000 0.996 168 R CB -0.139 30.146 30.300 -0.025 0.000 0.902 168 R HN 0.414 nan 8.270 nan 0.000 0.449 169 E N 0.570 120.671 120.200 -0.166 0.000 2.452 169 E HA 0.238 4.588 4.350 -0.000 0.000 0.197 169 E C 0.073 176.063 176.600 -1.017 0.000 1.022 169 E CA 0.474 56.690 56.400 -0.307 0.000 0.890 169 E CB 0.201 29.763 29.700 -0.229 0.000 0.918 169 E HN 0.331 nan 8.360 nan 0.000 0.496 170 A N 1.605 123.636 122.820 -1.315 0.000 2.584 170 A HA -0.044 4.276 4.320 -0.000 0.000 0.239 170 A C 1.009 177.690 177.584 -1.505 0.000 1.043 170 A CA 0.315 51.162 52.037 -1.982 0.000 0.756 170 A CB -0.044 18.277 19.000 -1.132 0.000 0.963 170 A HN 0.244 nan 8.150 nan 0.000 0.511 171 L N 2.115 122.460 121.223 -1.463 0.000 2.627 171 L HA 0.126 4.466 4.340 -0.000 0.000 0.232 171 L C 0.808 177.090 176.870 -0.980 0.000 1.150 171 L CA 0.694 54.862 54.840 -1.120 0.000 0.917 171 L CB -0.829 40.447 42.059 -1.305 0.000 1.104 171 L HN 0.869 nan 8.230 nan 0.000 0.445 172 S N -3.471 111.692 115.700 -0.895 0.000 2.588 172 S HA 0.209 4.679 4.470 -0.000 0.000 0.269 172 S C -0.059 174.195 174.600 -0.578 0.000 1.157 172 S CA -0.599 57.089 58.200 -0.853 0.000 0.824 172 S CB 1.458 64.129 63.200 -0.883 0.000 1.126 172 S HN 0.148 nan 8.310 nan 0.000 0.464 173 D N 1.481 121.654 120.400 -0.378 0.000 2.097 173 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 173 D C 2.127 178.298 176.300 -0.216 0.000 0.984 173 D CA 1.522 55.374 54.000 -0.246 0.000 0.826 173 D CB -0.877 39.860 40.800 -0.105 0.000 0.973 173 D HN 0.585 nan 8.370 nan 0.000 0.460 174 V N -0.063 119.763 119.914 -0.148 0.000 2.392 174 V HA -0.255 3.865 4.120 -0.000 0.000 0.249 174 V C 2.451 178.552 176.094 0.012 0.000 1.059 174 V CA 2.252 64.530 62.300 -0.038 0.000 1.051 174 V CB -1.862 29.972 31.823 0.018 0.000 0.658 174 V HN 0.463 nan 8.190 nan 0.000 0.455 175 T N -0.823 113.673 114.554 -0.097 0.000 2.857 175 T HA -0.172 4.178 4.350 -0.000 0.000 0.266 175 T C 2.042 176.517 174.700 -0.374 0.000 1.048 175 T CA 1.379 63.350 62.100 -0.215 0.000 1.139 175 T CB -0.458 68.328 68.868 -0.136 0.000 0.874 175 T HN 0.569 nan 8.240 nan 0.000 0.455 176 R N 0.866 121.121 120.500 -0.408 0.000 2.081 176 R HA -0.019 4.321 4.340 -0.000 0.000 0.235 176 R C 2.246 178.266 176.300 -0.465 0.000 1.131 176 R CA 1.342 57.184 56.100 -0.430 0.000 0.960 176 R CB -0.662 29.394 30.300 -0.406 0.000 0.856 176 R HN 0.328 nan 8.270 nan 0.000 0.436 177 V N 0.462 120.093 119.914 -0.471 0.000 2.358 177 V HA -0.201 3.918 4.120 -0.000 0.000 0.246 177 V C 2.278 177.790 176.094 -0.971 0.000 1.047 177 V CA 2.054 63.926 62.300 -0.714 0.000 1.035 177 V CB -0.318 31.194 31.823 -0.518 0.000 0.658 177 V HN 0.377 nan 8.190 nan 0.000 0.452 178 S N -0.028 115.255 115.700 -0.694 0.000 2.356 178 S HA -0.112 4.358 4.470 -0.000 0.000 0.223 178 S C 1.927 175.627 174.600 -1.500 0.000 1.032 178 S CA 1.510 59.167 58.200 -0.905 0.000 1.005 178 S CB -0.351 62.448 63.200 -0.668 0.000 0.867 178 S HN 0.442 nan 8.310 nan 0.000 0.449 179 L N 1.110 121.629 121.223 -1.173 0.000 2.012 179 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 179 L C 2.810 179.492 176.870 -0.313 0.000 1.073 179 L CA 1.298 55.737 54.840 -0.669 0.000 0.748 179 L CB -0.737 41.167 42.059 -0.258 0.000 0.891 179 L HN 0.330 nan 8.230 nan 0.000 0.431 180 A N -0.081 122.513 122.820 -0.377 0.000 1.883 180 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 180 A C 2.171 179.726 177.584 -0.050 0.000 1.186 180 A CA 1.663 53.572 52.037 -0.212 0.000 0.624 180 A CB -0.988 17.819 19.000 -0.323 0.000 0.822 180 A HN 0.406 nan 8.150 nan 0.000 0.444 181 F N -1.992 117.721 119.950 -0.395 0.000 2.234 181 F HA -0.213 4.314 4.527 -0.000 0.000 0.299 181 F C 2.302 178.079 175.800 -0.037 0.000 1.087 181 F CA 0.061 57.804 58.000 -0.429 0.000 1.340 181 F CB -0.222 38.352 39.000 -0.711 0.000 1.031 181 F HN 0.358 nan 8.300 nan 0.000 0.500 182 W N 0.640 121.969 121.300 0.047 0.000 2.381 182 W HA 0.006 4.666 4.660 -0.000 0.000 0.301 182 W C 2.522 178.946 176.519 -0.158 0.000 1.205 182 W CA 1.001 58.331 57.345 -0.026 0.000 1.285 182 W CB -1.762 27.669 29.460 -0.047 0.000 1.133 182 W HN -0.041 nan 8.180 nan 0.000 0.521 183 G N -0.419 108.262 108.800 -0.198 0.000 2.402 183 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.216 183 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.216 183 G C 1.482 176.494 174.900 0.188 0.000 1.162 183 G CA 0.633 45.529 45.100 -0.340 0.000 0.777 183 G HN 0.119 nan 8.290 nan 0.000 0.539 184 F N 1.719 121.715 119.950 0.076 0.000 2.171 184 F HA -0.004 4.523 4.527 -0.000 0.000 0.300 184 F C 2.134 177.937 175.800 0.005 0.000 1.090 184 F CA 1.475 59.514 58.000 0.066 0.000 1.293 184 F CB -0.015 39.070 39.000 0.141 0.000 1.013 184 F HN 0.088 nan 8.300 nan 0.000 0.486 185 D N -0.333 120.148 120.400 0.135 0.000 2.219 185 D HA -0.117 4.523 4.640 -0.000 0.000 0.205 185 D C 2.215 178.547 176.300 0.052 0.000 0.970 185 D CA 0.777 54.768 54.000 -0.015 0.000 0.851 185 D CB -0.064 40.730 40.800 -0.011 0.000 0.943 185 D HN 0.078 nan 8.370 nan 0.000 0.488 186 K N 0.436 120.873 120.400 0.063 0.000 2.062 186 K HA 0.002 4.322 4.320 -0.000 0.000 0.205 186 K C 2.205 178.733 176.600 -0.120 0.000 1.051 186 K CA 0.225 56.541 56.287 0.048 0.000 0.941 186 K CB -0.440 32.124 32.500 0.108 0.000 0.719 186 K HN 0.270 nan 8.250 nan 0.000 0.440 187 I N 1.288 121.669 120.570 -0.314 0.000 2.394 187 I HA -0.259 3.910 4.170 -0.000 0.000 0.251 187 I C 1.957 177.785 176.117 -0.482 0.000 1.136 187 I CA 1.295 62.239 61.300 -0.593 0.000 1.425 187 I CB -0.044 37.199 38.000 -1.262 0.000 1.079 187 I HN 0.083 nan 8.210 nan 0.000 0.425 188 D N 1.168 121.304 120.400 -0.440 0.000 2.104 188 D HA -0.217 4.422 4.640 -0.000 0.000 0.194 188 D C 2.099 178.300 176.300 -0.167 0.000 0.994 188 D CA 1.754 55.555 54.000 -0.333 0.000 0.830 188 D CB -0.196 40.465 40.800 -0.232 0.000 0.959 188 D HN 0.439 nan 8.370 nan 0.000 0.452 189 I N 0.644 121.181 120.570 -0.057 0.000 2.226 189 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 189 I C 2.585 178.582 176.117 -0.200 0.000 1.100 189 I CA 1.150 62.429 61.300 -0.036 0.000 1.374 189 I CB -0.366 37.665 38.000 0.052 0.000 1.057 189 I HN 0.003 nan 8.210 nan 0.000 0.413 190 A N 0.322 122.973 122.820 -0.281 0.000 1.908 190 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 190 A C 2.261 179.600 177.584 -0.407 0.000 1.181 190 A CA 1.780 53.575 52.037 -0.403 0.000 0.627 190 A CB -0.668 18.101 19.000 -0.384 0.000 0.818 190 A HN 0.512 nan 8.150 nan 0.000 0.445 191 Q N -1.403 118.182 119.800 -0.358 0.000 2.167 191 Q HA -0.061 4.279 4.340 -0.000 0.000 0.202 191 Q C 1.988 177.811 176.000 -0.294 0.000 0.970 191 Q CA 1.188 56.788 55.803 -0.337 0.000 0.855 191 Q CB -0.198 28.329 28.738 -0.351 0.000 0.911 191 Q HN 0.531 nan 8.270 nan 0.000 0.438 192 M N -0.118 119.326 119.600 -0.259 0.000 2.319 192 M HA -0.044 4.436 4.480 -0.000 0.000 0.265 192 M C 1.997 178.022 176.300 -0.458 0.000 1.068 192 M CA 1.144 56.274 55.300 -0.283 0.000 1.118 192 M CB -0.431 32.132 32.600 -0.061 0.000 1.395 192 M HN 0.250 nan 8.290 nan 0.000 0.435 193 I N -0.214 120.131 120.570 -0.375 0.000 2.202 193 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 193 I C 2.570 178.488 176.117 -0.330 0.000 1.091 193 I CA 1.114 62.165 61.300 -0.416 0.000 1.368 193 I CB -0.365 37.213 38.000 -0.704 0.000 1.058 193 I HN 0.255 nan 8.210 nan 0.000 0.410 194 Q N 1.275 120.880 119.800 -0.325 0.000 2.119 194 Q HA -0.200 4.140 4.340 -0.000 0.000 0.201 194 Q C 2.061 177.963 176.000 -0.163 0.000 0.972 194 Q CA 1.617 57.284 55.803 -0.227 0.000 0.847 194 Q CB -0.480 28.105 28.738 -0.255 0.000 0.903 194 Q HN 0.434 nan 8.270 nan 0.000 0.433 195 L N 0.712 121.807 121.223 -0.213 0.000 2.013 195 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 195 L C 2.312 179.102 176.870 -0.134 0.000 1.073 195 L CA 2.467 57.222 54.840 -0.143 0.000 0.753 195 L CB -0.555 41.414 42.059 -0.150 0.000 0.890 195 L HN 0.460 nan 8.230 nan 0.000 0.432 196 E N -0.744 119.251 120.200 -0.341 0.000 2.110 196 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 196 E C 2.291 178.907 176.600 0.027 0.000 0.988 196 E CA 1.127 57.427 56.400 -0.167 0.000 0.804 196 E CB -0.043 29.531 29.700 -0.211 0.000 0.745 196 E HN 0.496 nan 8.360 nan 0.000 0.458 197 R N -0.436 120.078 120.500 0.024 0.000 2.092 197 R HA -0.059 4.281 4.340 -0.000 0.000 0.231 197 R C 2.508 178.879 176.300 0.120 0.000 1.119 197 R CA 1.049 57.235 56.100 0.144 0.000 0.970 197 R CB -0.374 30.045 30.300 0.199 0.000 0.864 197 R HN 0.236 nan 8.270 nan 0.000 0.440 198 G N 0.528 109.376 108.800 0.080 0.000 2.408 198 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 198 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 198 G C 1.187 176.133 174.900 0.077 0.000 1.150 198 G CA 0.169 45.318 45.100 0.083 0.000 0.776 198 G HN 0.229 nan 8.290 nan 0.000 0.542 199 F N 1.273 121.183 119.950 -0.066 0.000 2.084 199 F HA 0.077 4.603 4.527 -0.000 0.000 0.296 199 F C 2.449 178.160 175.800 -0.148 0.000 1.111 199 F CA 1.057 59.014 58.000 -0.072 0.000 1.224 199 F CB -0.362 38.613 39.000 -0.041 0.000 0.991 199 F HN 0.028 nan 8.300 nan 0.000 0.471 200 L N 0.067 121.108 121.223 -0.303 0.000 2.127 200 L HA -0.241 4.099 4.340 -0.000 0.000 0.211 200 L C 2.682 179.172 176.870 -0.634 0.000 1.089 200 L CA 1.223 55.654 54.840 -0.682 0.000 0.757 200 L CB -1.111 40.196 42.059 -1.254 0.000 0.899 200 L HN 0.281 nan 8.230 nan 0.000 0.434 201 A N -0.478 122.138 122.820 -0.340 0.000 2.067 201 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 201 A C 2.286 179.836 177.584 -0.057 0.000 1.158 201 A CA 1.272 53.329 52.037 0.034 0.000 0.661 201 A CB -0.199 18.927 19.000 0.211 0.000 0.801 201 A HN 0.336 nan 8.150 nan 0.000 0.452 202 K N -0.491 119.804 120.400 -0.174 0.000 2.262 202 K HA 0.128 4.447 4.320 -0.000 0.000 0.200 202 K C 1.588 178.049 176.600 -0.233 0.000 1.049 202 K CA 1.277 57.460 56.287 -0.173 0.000 0.979 202 K CB -0.063 32.335 32.500 -0.170 0.000 0.773 202 K HN 0.776 nan 8.250 nan 0.000 0.474 203 I N -2.831 117.518 120.570 -0.369 0.000 4.070 203 I HA 0.132 4.302 4.170 -0.000 0.000 0.328 203 I C -0.079 175.931 176.117 -0.178 0.000 1.298 203 I CA -0.175 60.940 61.300 -0.308 0.000 1.173 203 I CB 0.889 38.612 38.000 -0.462 0.000 1.051 203 I HN -0.329 nan 8.210 nan 0.000 0.409 204 V N 3.607 123.431 119.914 -0.150 0.000 2.349 204 V HA 0.439 4.559 4.120 -0.000 0.000 0.284 204 V C -2.400 173.718 176.094 0.041 0.000 1.014 204 V CA -1.531 60.747 62.300 -0.037 0.000 0.826 204 V CB 0.956 32.769 31.823 -0.017 0.000 1.009 204 V HN 0.052 nan 8.190 nan 0.000 0.431 205 P HA 0.219 nan 4.420 nan 0.000 0.261 205 P C 1.055 178.399 177.300 0.073 0.000 1.183 205 P CA 1.432 64.556 63.100 0.041 0.000 0.761 205 P CB 0.586 32.299 31.700 0.022 0.000 0.785 206 G N 2.742 111.586 108.800 0.073 0.000 2.195 206 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.246 206 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.246 206 G C 0.029 174.980 174.900 0.084 0.000 0.984 206 G CA -0.555 44.582 45.100 0.062 0.000 0.633 206 G HN 0.531 nan 8.290 nan 0.000 0.525 207 F N 2.684 122.628 119.950 -0.010 0.000 2.471 207 F HA 0.518 5.045 4.527 -0.000 0.000 0.365 207 F C 0.274 176.066 175.800 -0.013 0.000 1.095 207 F CA -0.600 57.396 58.000 -0.007 0.000 1.174 207 F CB 0.798 39.795 39.000 -0.005 0.000 1.105 207 F HN 0.031 nan 8.300 nan 0.000 0.535 208 D N 5.393 125.652 120.400 -0.234 0.000 2.313 208 D HA 0.043 4.683 4.640 -0.000 0.000 0.239 208 D C 0.769 177.021 176.300 -0.080 0.000 1.142 208 D CA -0.242 53.690 54.000 -0.113 0.000 0.847 208 D CB 0.953 41.661 40.800 -0.153 0.000 1.082 208 D HN 0.770 nan 8.370 nan 0.000 0.480 209 E N 1.635 121.892 120.200 0.095 0.000 2.511 209 E HA -0.027 4.323 4.350 -0.000 0.000 0.196 209 E C 0.555 177.174 176.600 0.031 0.000 1.066 209 E CA -0.310 56.167 56.400 0.129 0.000 0.871 209 E CB 0.139 29.919 29.700 0.134 0.000 0.863 209 E HN 0.177 nan 8.360 nan 0.000 0.520 210 S N 0.962 116.655 115.700 -0.011 0.000 2.558 210 S HA -0.045 4.425 4.470 -0.000 0.000 0.291 210 S C 1.193 175.779 174.600 -0.024 0.000 1.306 210 S CA 0.446 58.633 58.200 -0.023 0.000 1.056 210 S CB 0.901 64.079 63.200 -0.036 0.000 0.836 210 S HN 0.432 nan 8.310 nan 0.000 0.504 211 T N 2.540 117.091 114.554 -0.005 0.000 3.100 211 T HA 0.229 4.579 4.350 -0.000 0.000 0.253 211 T C 1.855 176.577 174.700 0.036 0.000 1.118 211 T CA 0.470 62.592 62.100 0.037 0.000 1.058 211 T CB -0.349 68.566 68.868 0.078 0.000 0.953 211 T HN 0.710 nan 8.240 nan 0.000 0.515 212 A N 1.732 124.546 122.820 -0.010 0.000 1.903 212 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 212 A C 2.511 180.058 177.584 -0.062 0.000 1.191 212 A CA 2.063 54.079 52.037 -0.035 0.000 0.638 212 A CB -1.289 17.685 19.000 -0.042 0.000 0.823 212 A HN 0.421 nan 8.150 nan 0.000 0.451 213 V N 1.001 120.869 119.914 -0.077 0.000 2.270 213 V HA -0.141 3.979 4.120 -0.000 0.000 0.245 213 V C -0.057 175.975 176.094 -0.104 0.000 1.043 213 V CA 2.352 64.589 62.300 -0.106 0.000 1.014 213 V CB -1.480 30.258 31.823 -0.142 0.000 0.645 213 V HN 0.512 nan 8.190 nan 0.000 0.447 214 P HA -0.160 nan 4.420 nan 0.000 0.221 214 P C 1.489 178.743 177.300 -0.077 0.000 1.150 214 P CA 1.406 64.493 63.100 -0.022 0.000 0.800 214 P CB 0.084 31.822 31.700 0.063 0.000 0.787 215 K N 0.344 120.638 120.400 -0.176 0.000 2.103 215 K HA 0.009 4.329 4.320 -0.000 0.000 0.204 215 K C 2.130 178.549 176.600 -0.301 0.000 1.052 215 K CA 1.041 56.969 56.287 -0.598 0.000 0.945 215 K CB -0.391 31.862 32.500 -0.412 0.000 0.722 215 K HN -0.075 nan 8.250 nan 0.000 0.443 216 A N 0.892 123.617 122.820 -0.157 0.000 1.968 216 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 216 A C 1.909 179.453 177.584 -0.068 0.000 1.169 216 A CA 1.608 53.583 52.037 -0.102 0.000 0.638 216 A CB -0.407 18.543 19.000 -0.083 0.000 0.812 216 A HN 0.435 nan 8.150 nan 0.000 0.446 217 E N -0.410 119.759 120.200 -0.052 0.000 2.047 217 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 217 E C 1.837 178.520 176.600 0.139 0.000 0.987 217 E CA 1.422 57.839 56.400 0.028 0.000 0.799 217 E CB -0.475 29.220 29.700 -0.008 0.000 0.752 217 E HN 0.710 nan 8.360 nan 0.000 0.449 218 W N 1.141 122.361 121.300 -0.134 0.000 2.354 218 W HA -0.214 4.446 4.660 -0.000 0.000 0.315 218 W C 1.875 178.332 176.519 -0.103 0.000 1.206 218 W CA 2.768 60.028 57.345 -0.141 0.000 1.290 218 W CB -0.680 28.524 29.460 -0.427 0.000 1.152 218 W HN 0.296 nan 8.180 nan 0.000 0.489 219 T N -1.558 112.908 114.554 -0.146 0.000 3.023 219 T HA -0.081 4.269 4.350 -0.000 0.000 0.266 219 T C 0.888 175.491 174.700 -0.162 0.000 1.093 219 T CA 1.507 63.480 62.100 -0.212 0.000 1.129 219 T CB -0.400 68.403 68.868 -0.107 0.000 0.899 219 T HN 0.137 nan 8.240 nan 0.000 0.491 220 N N 0.164 118.803 118.700 -0.102 0.000 2.118 220 N HA 0.337 5.077 4.740 -0.000 0.000 0.226 220 N C 0.754 176.243 175.510 -0.036 0.000 1.305 220 N CA 0.022 53.030 53.050 -0.070 0.000 0.890 220 N CB 0.848 39.301 38.487 -0.056 0.000 1.118 220 N HN 0.493 nan 8.380 nan 0.000 0.511 221 G N 0.025 108.825 108.800 -0.001 0.000 2.621 221 G HA2 0.119 4.079 3.960 -0.000 0.000 0.271 221 G HA3 0.119 4.079 3.960 -0.000 0.000 0.271 221 G C 0.528 175.453 174.900 0.042 0.000 1.236 221 G CA -0.114 45.016 45.100 0.050 0.000 0.958 221 G HN -0.028 nan 8.290 nan 0.000 0.512 222 E N -0.873 119.361 120.200 0.056 0.000 2.244 222 E HA -0.008 4.342 4.350 -0.000 0.000 0.196 222 E C 2.873 179.494 176.600 0.035 0.000 0.939 222 E CA 0.146 56.564 56.400 0.029 0.000 0.884 222 E CB -0.321 29.387 29.700 0.014 0.000 0.850 222 E HN 0.194 nan 8.360 nan 0.000 0.481 223 V N 0.712 120.646 119.914 0.034 0.000 2.324 223 V HA -0.255 3.864 4.120 -0.000 0.000 0.250 223 V C 1.483 177.565 176.094 -0.021 0.000 1.060 223 V CA 1.771 64.023 62.300 -0.079 0.000 1.042 223 V CB -0.499 31.198 31.823 -0.210 0.000 0.650 223 V HN 0.292 nan 8.190 nan 0.000 0.450 224 Y N -1.169 119.280 120.300 0.248 0.000 2.555 224 Y HA 0.203 4.753 4.550 -0.000 0.000 0.259 224 Y C 1.981 177.831 175.900 -0.084 0.000 1.179 224 Y CA -0.064 58.180 58.100 0.240 0.000 1.230 224 Y CB 0.114 38.821 38.460 0.411 0.000 1.146 224 Y HN 0.115 nan 8.280 nan 0.000 0.526 225 K N 0.264 120.681 120.400 0.029 0.000 2.001 225 K HA -0.192 4.128 4.320 -0.000 0.000 0.214 225 K C 2.026 178.552 176.600 -0.123 0.000 1.050 225 K CA 2.043 58.272 56.287 -0.097 0.000 0.934 225 K CB -0.150 32.316 32.500 -0.057 0.000 0.718 225 K HN 0.133 nan 8.250 nan 0.000 0.443 226 S N 0.231 115.896 115.700 -0.058 0.000 2.402 226 S HA -0.096 4.374 4.470 -0.000 0.000 0.229 226 S C 1.881 176.416 174.600 -0.108 0.000 1.021 226 S CA 0.968 59.127 58.200 -0.068 0.000 0.974 226 S CB -0.188 62.995 63.200 -0.029 0.000 0.800 226 S HN 0.518 nan 8.310 nan 0.000 0.484 227 A N 1.980 124.728 122.820 -0.121 0.000 1.877 227 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 227 A C 2.068 179.601 177.584 -0.084 0.000 1.186 227 A CA 1.762 53.710 52.037 -0.150 0.000 0.620 227 A CB -0.586 18.427 19.000 0.021 0.000 0.822 227 A HN 0.466 nan 8.150 nan 0.000 0.443 228 R N -0.365 119.919 120.500 -0.360 0.000 2.081 228 R HA -0.054 4.286 4.340 -0.000 0.000 0.235 228 R C 1.989 178.163 176.300 -0.210 0.000 1.131 228 R CA 1.484 57.253 56.100 -0.553 0.000 0.960 228 R CB -0.415 29.171 30.300 -1.190 0.000 0.856 228 R HN 0.520 nan 8.270 nan 0.000 0.436 229 L N 0.227 121.337 121.223 -0.188 0.000 2.046 229 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 229 L C 2.716 179.548 176.870 -0.063 0.000 1.077 229 L CA 1.354 56.130 54.840 -0.107 0.000 0.747 229 L CB -0.548 41.459 42.059 -0.087 0.000 0.896 229 L HN 0.343 nan 8.230 nan 0.000 0.432 230 A N -0.485 122.275 122.820 -0.101 0.000 1.898 230 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 230 A C 2.330 179.749 177.584 -0.274 0.000 1.181 230 A CA 1.591 53.547 52.037 -0.134 0.000 0.620 230 A CB -0.752 18.072 19.000 -0.293 0.000 0.819 230 A HN 0.181 nan 8.150 nan 0.000 0.442 231 V N 0.190 119.942 119.914 -0.270 0.000 2.343 231 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 231 V C 2.389 178.505 176.094 0.037 0.000 1.051 231 V CA 2.278 64.493 62.300 -0.141 0.000 1.036 231 V CB -0.829 31.091 31.823 0.162 0.000 0.654 231 V HN 0.641 nan 8.190 nan 0.000 0.451 232 E N 0.150 120.385 120.200 0.058 0.000 2.110 232 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 232 E C 2.283 178.865 176.600 -0.029 0.000 0.988 232 E CA 1.228 57.639 56.400 0.018 0.000 0.804 232 E CB -0.428 29.250 29.700 -0.036 0.000 0.745 232 E HN 0.662 nan 8.360 nan 0.000 0.458 233 G N 1.171 109.983 108.800 0.020 0.000 2.404 233 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.214 233 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.214 233 G C 1.572 176.501 174.900 0.047 0.000 1.189 233 G CA 0.278 45.457 45.100 0.132 0.000 0.789 233 G HN 0.073 nan 8.290 nan 0.000 0.533 234 L N -0.892 120.183 121.223 -0.247 0.000 2.043 234 L HA -0.127 4.212 4.340 -0.000 0.000 0.212 234 L C 2.639 179.375 176.870 -0.223 0.000 1.075 234 L CA 1.525 56.027 54.840 -0.564 0.000 0.752 234 L CB -0.301 41.315 42.059 -0.737 0.000 0.891 234 L HN 0.485 nan 8.230 nan 0.000 0.432 235 W N 0.452 121.573 121.300 -0.299 0.000 2.452 235 W HA -0.113 4.546 4.660 -0.000 0.000 0.313 235 W C 2.312 178.689 176.519 -0.236 0.000 1.176 235 W CA 1.107 58.297 57.345 -0.260 0.000 1.350 235 W CB -0.351 28.983 29.460 -0.211 0.000 1.148 235 W HN 0.064 nan 8.180 nan 0.000 0.498 236 Q N -0.008 119.642 119.800 -0.250 0.000 2.384 236 Q HA 0.047 4.387 4.340 -0.000 0.000 0.207 236 Q C 1.330 177.206 176.000 -0.207 0.000 0.904 236 Q CA 0.753 56.319 55.803 -0.395 0.000 0.933 236 Q CB 0.354 28.733 28.738 -0.599 0.000 1.077 236 Q HN 0.522 nan 8.270 nan 0.000 0.522 237 E N -0.006 120.167 120.200 -0.046 0.000 2.481 237 E HA 0.112 4.462 4.350 -0.000 0.000 0.198 237 E C -0.396 176.337 176.600 0.221 0.000 1.027 237 E CA -0.062 56.415 56.400 0.127 0.000 0.900 237 E CB 1.205 30.991 29.700 0.144 0.000 0.993 237 E HN -0.099 nan 8.360 nan 0.000 0.482 238 V N 1.601 121.563 119.914 0.081 0.000 2.347 238 V HA 0.163 4.282 4.120 -0.000 0.000 0.280 238 V C -0.265 175.847 176.094 0.029 0.000 1.021 238 V CA -0.252 62.108 62.300 0.100 0.000 0.847 238 V CB 0.779 32.575 31.823 -0.044 0.000 0.990 238 V HN 0.167 nan 8.190 nan 0.000 0.444 239 F N 1.158 121.114 119.950 0.011 0.000 2.695 239 F HA 0.296 4.823 4.527 -0.000 0.000 0.303 239 F C 0.982 176.814 175.800 0.054 0.000 1.091 239 F CA -0.329 57.690 58.000 0.031 0.000 1.300 239 F CB 0.465 39.484 39.000 0.032 0.000 1.071 239 F HN 0.432 nan 8.300 nan 0.000 0.578 240 D N 0.627 121.118 120.400 0.152 0.000 2.373 240 D HA -0.016 4.624 4.640 -0.000 0.000 0.227 240 D C 1.245 177.540 176.300 -0.009 0.000 1.091 240 D CA -0.564 53.480 54.000 0.073 0.000 0.840 240 D CB 0.563 41.365 40.800 0.003 0.000 1.060 240 D HN 0.301 nan 8.370 nan 0.000 0.502 241 W N 4.417 125.714 121.300 -0.005 0.000 2.364 241 W HA -0.155 4.505 4.660 -0.000 0.000 0.281 241 W C 0.466 176.998 176.519 0.022 0.000 1.219 241 W CA 0.189 57.517 57.345 -0.027 0.000 1.220 241 W CB -0.745 28.697 29.460 -0.031 0.000 1.127 241 W HN 0.285 nan 8.180 nan 0.000 0.556 242 N N 1.156 119.564 118.700 -0.488 0.000 2.290 242 N HA -0.147 4.592 4.740 -0.000 0.000 0.179 242 N C 1.779 177.108 175.510 -0.302 0.000 1.016 242 N CA 1.472 54.379 53.050 -0.239 0.000 0.871 242 N CB -0.475 37.907 38.487 -0.175 0.000 0.987 242 N HN 0.414 nan 8.380 nan 0.000 0.431 243 E N 0.782 120.492 120.200 -0.817 0.000 2.077 243 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 243 E C 1.848 178.055 176.600 -0.656 0.000 0.989 243 E CA 0.919 56.412 56.400 -1.513 0.000 0.800 243 E CB 0.042 28.804 29.700 -1.563 0.000 0.746 243 E HN 0.097 nan 8.360 nan 0.000 0.452 244 S N -0.145 115.309 115.700 -0.411 0.000 2.343 244 S HA -0.177 4.293 4.470 -0.000 0.000 0.219 244 S C 2.080 176.510 174.600 -0.284 0.000 1.033 244 S CA 1.553 59.550 58.200 -0.339 0.000 1.014 244 S CB -0.386 62.681 63.200 -0.222 0.000 0.915 244 S HN 0.437 nan 8.310 nan 0.000 0.435 245 A N 0.507 123.283 122.820 -0.073 0.000 1.902 245 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 245 A C 2.049 179.668 177.584 0.057 0.000 1.181 245 A CA 1.678 53.806 52.037 0.152 0.000 0.623 245 A CB -1.148 18.198 19.000 0.577 0.000 0.818 245 A HN 0.690 nan 8.150 nan 0.000 0.443 246 F N 1.411 121.173 119.950 -0.312 0.000 2.075 246 F HA -0.163 4.363 4.527 -0.000 0.000 0.297 246 F C 2.538 178.203 175.800 -0.224 0.000 1.113 246 F CA 2.085 59.791 58.000 -0.490 0.000 1.218 246 F CB -0.381 38.279 39.000 -0.566 0.000 0.984 246 F HN 0.193 nan 8.300 nan 0.000 0.472 247 S N -0.219 115.343 115.700 -0.231 0.000 2.402 247 S HA -0.139 4.330 4.470 -0.000 0.000 0.229 247 S C 2.166 176.516 174.600 -0.416 0.000 1.021 247 S CA 1.144 59.133 58.200 -0.352 0.000 0.974 247 S CB -0.516 62.296 63.200 -0.648 0.000 0.800 247 S HN 0.263 nan 8.310 nan 0.000 0.484 248 V N 1.658 121.311 119.914 -0.434 0.000 2.270 248 V HA -0.146 3.974 4.120 -0.000 0.000 0.245 248 V C 2.165 178.044 176.094 -0.359 0.000 1.043 248 V CA 1.580 63.636 62.300 -0.407 0.000 1.014 248 V CB -0.550 30.931 31.823 -0.570 0.000 0.645 248 V HN 0.556 nan 8.190 nan 0.000 0.447 249 H N -0.531 118.433 119.070 -0.176 0.000 2.482 249 H HA 0.242 4.798 4.556 -0.000 0.000 0.286 249 H C 1.930 177.094 175.328 -0.273 0.000 1.017 249 H CA 1.303 57.241 56.048 -0.183 0.000 1.322 249 H CB 0.157 29.757 29.762 -0.271 0.000 1.426 249 H HN 0.464 nan 8.280 nan 0.000 0.546 250 A N 0.370 122.985 122.820 -0.343 0.000 2.430 250 A HA 0.356 4.676 4.320 -0.000 0.000 0.243 250 A C 1.497 178.888 177.584 -0.323 0.000 1.254 250 A CA 0.054 51.812 52.037 -0.465 0.000 0.914 250 A CB 0.451 19.121 19.000 -0.551 0.000 0.998 250 A HN 0.128 nan 8.150 nan 0.000 0.515 251 V N -2.620 117.121 119.914 -0.289 0.000 4.478 251 V HA 0.035 4.155 4.120 -0.000 0.000 0.161 251 V C 1.668 177.632 176.094 -0.216 0.000 1.207 251 V CA 0.620 62.801 62.300 -0.198 0.000 1.271 251 V CB -1.179 30.611 31.823 -0.054 0.000 1.593 251 V HN 0.446 nan 8.190 nan 0.000 0.573 252 Y N 1.558 121.737 120.300 -0.202 0.000 2.070 252 Y HA -0.285 4.265 4.550 -0.000 0.000 0.280 252 Y C 2.352 178.257 175.900 0.008 0.000 1.148 252 Y CA 2.716 60.755 58.100 -0.101 0.000 1.125 252 Y CB -0.048 38.337 38.460 -0.125 0.000 0.975 252 Y HN 0.459 nan 8.280 nan 0.000 0.492 253 D N -0.349 120.019 120.400 -0.053 0.000 2.224 253 D HA -0.095 4.545 4.640 -0.000 0.000 0.205 253 D C 2.047 178.383 176.300 0.060 0.000 0.965 253 D CA 1.084 55.096 54.000 0.020 0.000 0.852 253 D CB -0.238 40.696 40.800 0.223 0.000 0.947 253 D HN 0.441 nan 8.370 nan 0.000 0.494 254 A N -0.475 122.364 122.820 0.031 0.000 2.015 254 A HA -0.003 4.317 4.320 -0.000 0.000 0.219 254 A C 2.091 179.621 177.584 -0.090 0.000 1.163 254 A CA 0.840 52.912 52.037 0.059 0.000 0.646 254 A CB -0.253 18.577 19.000 -0.284 0.000 0.806 254 A HN 0.311 nan 8.150 nan 0.000 0.448 255 L N -3.357 117.721 121.223 -0.241 0.000 2.416 255 L HA 0.182 4.522 4.340 -0.000 0.000 0.188 255 L C 2.280 179.075 176.870 -0.126 0.000 1.145 255 L CA 0.641 55.341 54.840 -0.232 0.000 0.826 255 L CB -0.709 41.093 42.059 -0.427 0.000 1.064 255 L HN 0.360 nan 8.230 nan 0.000 0.490 256 F N 1.294 121.037 119.950 -0.345 0.000 2.075 256 F HA -0.085 4.442 4.527 -0.000 0.000 0.297 256 F C 2.185 177.866 175.800 -0.199 0.000 1.113 256 F CA 1.703 59.516 58.000 -0.311 0.000 1.218 256 F CB -0.722 37.925 39.000 -0.589 0.000 0.984 256 F HN 0.014 nan 8.300 nan 0.000 0.472 257 G N -0.193 108.479 108.800 -0.213 0.000 2.491 257 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 257 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 257 G C 1.522 176.286 174.900 -0.226 0.000 1.180 257 G CA 0.840 45.892 45.100 -0.079 0.000 0.774 257 G HN 0.351 nan 8.290 nan 0.000 0.562 258 Q N -0.481 119.144 119.800 -0.291 0.000 2.084 258 Q HA -0.078 4.262 4.340 -0.000 0.000 0.202 258 Q C 2.261 178.136 176.000 -0.210 0.000 0.978 258 Q CA 0.947 56.555 55.803 -0.325 0.000 0.844 258 Q CB -0.499 28.061 28.738 -0.298 0.000 0.898 258 Q HN 0.560 nan 8.270 nan 0.000 0.426 259 F N 0.771 120.550 119.950 -0.286 0.000 2.102 259 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 259 F C 2.187 177.820 175.800 -0.279 0.000 1.105 259 F CA 0.997 58.861 58.000 -0.226 0.000 1.239 259 F CB -0.191 38.680 39.000 -0.216 0.000 0.991 259 F HN -0.189 nan 8.300 nan 0.000 0.474 260 V N 0.941 120.525 119.914 -0.550 0.000 2.261 260 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 260 V C 2.509 178.466 176.094 -0.229 0.000 1.047 260 V CA 2.309 64.218 62.300 -0.653 0.000 1.015 260 V CB -0.670 30.476 31.823 -1.127 0.000 0.642 260 V HN 0.257 nan 8.190 nan 0.000 0.446 261 R N -0.466 119.873 120.500 -0.269 0.000 2.070 261 R HA -0.133 4.207 4.340 -0.000 0.000 0.233 261 R C 2.565 178.821 176.300 -0.073 0.000 1.137 261 R CA 1.809 57.867 56.100 -0.070 0.000 0.945 261 R CB -0.348 29.944 30.300 -0.012 0.000 0.845 261 R HN 0.372 nan 8.270 nan 0.000 0.430 262 R N 0.421 120.830 120.500 -0.152 0.000 2.075 262 R HA -0.036 4.304 4.340 -0.000 0.000 0.220 262 R C 1.538 177.727 176.300 -0.186 0.000 1.118 262 R CA 0.893 56.907 56.100 -0.143 0.000 0.986 262 R CB 0.325 30.545 30.300 -0.134 0.000 0.884 262 R HN 0.089 nan 8.270 nan 0.000 0.439 263 E N -0.731 119.271 120.200 -0.330 0.000 2.478 263 E HA -0.066 4.284 4.350 -0.000 0.000 0.194 263 E C 0.819 177.184 176.600 -0.393 0.000 1.045 263 E CA 0.457 56.601 56.400 -0.426 0.000 0.868 263 E CB 0.274 29.565 29.700 -0.681 0.000 0.885 263 E HN 0.283 nan 8.360 nan 0.000 0.505 264 F N -0.916 118.765 119.950 -0.448 0.000 2.515 264 F HA 0.129 4.655 4.527 -0.000 0.000 0.267 264 F C 1.667 177.307 175.800 -0.267 0.000 0.923 264 F CA 0.116 57.916 58.000 -0.334 0.000 1.107 264 F CB -0.301 38.490 39.000 -0.349 0.000 1.175 264 F HN -0.193 nan 8.300 nan 0.000 0.742 265 F N 1.078 121.174 119.950 0.243 0.000 2.084 265 F HA -0.154 4.373 4.527 -0.000 0.000 0.296 265 F C 2.609 178.361 175.800 -0.080 0.000 1.111 265 F CA 1.735 59.813 58.000 0.130 0.000 1.224 265 F CB -0.866 38.064 39.000 -0.118 0.000 0.991 265 F HN 0.091 nan 8.300 nan 0.000 0.471 266 Q N 0.732 120.549 119.800 0.028 0.000 2.124 266 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 266 Q C 2.227 178.168 176.000 -0.099 0.000 0.977 266 Q CA 1.651 57.422 55.803 -0.054 0.000 0.850 266 Q CB -0.257 28.437 28.738 -0.073 0.000 0.901 266 Q HN 0.271 nan 8.270 nan 0.000 0.429 267 R N -0.983 119.433 120.500 -0.141 0.000 2.093 267 R HA 0.023 4.363 4.340 -0.000 0.000 0.224 267 R C 1.777 177.924 176.300 -0.255 0.000 1.101 267 R CA 1.112 57.103 56.100 -0.182 0.000 0.979 267 R CB 0.044 30.232 30.300 -0.187 0.000 0.877 267 R HN 0.343 nan 8.270 nan 0.000 0.441 268 L N -0.689 120.326 121.223 -0.347 0.000 2.357 268 L HA 0.216 4.556 4.340 -0.000 0.000 0.211 268 L C 2.514 179.015 176.870 -0.615 0.000 1.075 268 L CA 0.497 55.047 54.840 -0.485 0.000 0.830 268 L CB -0.327 41.345 42.059 -0.645 0.000 0.996 268 L HN 0.186 nan 8.230 nan 0.000 0.467 269 A N 1.461 123.974 122.820 -0.513 0.000 1.892 269 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 269 A C -0.125 177.239 177.584 -0.366 0.000 1.188 269 A CA 1.932 53.657 52.037 -0.520 0.000 0.631 269 A CB -1.831 17.251 19.000 0.138 0.000 0.822 269 A HN 0.249 nan 8.150 nan 0.000 0.447 270 P HA -0.155 nan 4.420 nan 0.000 0.218 270 P C 1.294 178.447 177.300 -0.246 0.000 1.148 270 P CA 1.261 64.260 63.100 -0.168 0.000 0.822 270 P CB -0.136 31.483 31.700 -0.136 0.000 0.784 271 R N -1.963 118.301 120.500 -0.393 0.000 2.237 271 R HA 0.012 4.352 4.340 -0.000 0.000 0.219 271 R C 0.886 176.771 176.300 -0.692 0.000 1.080 271 R CA 0.875 56.648 56.100 -0.544 0.000 0.995 271 R CB -0.452 29.424 30.300 -0.706 0.000 0.875 271 R HN 0.284 nan 8.270 nan 0.000 0.462 272 F N -0.446 119.223 119.950 -0.469 0.000 2.684 272 F HA 0.297 4.824 4.527 -0.000 0.000 0.298 272 F C 1.225 176.929 175.800 -0.161 0.000 1.120 272 F CA 0.018 57.807 58.000 -0.352 0.000 1.332 272 F CB 1.041 39.691 39.000 -0.583 0.000 0.986 272 F HN 0.077 nan 8.300 nan 0.000 0.524 273 G N 1.011 109.800 108.800 -0.019 0.000 2.176 273 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.252 273 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.252 273 G C -0.326 174.656 174.900 0.137 0.000 1.024 273 G CA 0.253 45.386 45.100 0.056 0.000 0.755 273 G HN 0.371 nan 8.290 nan 0.000 0.507 274 D N -0.031 120.439 120.400 0.115 0.000 2.467 274 D HA 0.385 5.025 4.640 -0.000 0.000 0.220 274 D C 1.077 177.489 176.300 0.187 0.000 1.103 274 D CA -0.811 53.328 54.000 0.230 0.000 0.886 274 D CB 0.043 41.057 40.800 0.357 0.000 1.025 274 D HN 0.040 nan 8.370 nan 0.000 0.514 275 N N 3.038 121.882 118.700 0.240 0.000 2.299 275 N HA -0.018 4.722 4.740 -0.000 0.000 0.187 275 N C 1.391 177.033 175.510 0.220 0.000 1.099 275 N CA -0.080 53.100 53.050 0.217 0.000 0.867 275 N CB 0.474 39.126 38.487 0.274 0.000 0.974 275 N HN 0.388 nan 8.380 nan 0.000 0.477 276 L N 1.050 122.395 121.223 0.203 0.000 2.023 276 L HA -0.001 4.339 4.340 -0.000 0.000 0.205 276 L C 1.923 178.928 176.870 0.224 0.000 1.073 276 L CA 1.814 56.706 54.840 0.087 0.000 0.745 276 L CB -1.085 40.966 42.059 -0.013 0.000 0.900 276 L HN -0.017 nan 8.230 nan 0.000 0.435 277 T N 0.429 115.129 114.554 0.243 0.000 2.788 277 T HA -0.070 4.280 4.350 -0.000 0.000 0.268 277 T C -0.627 174.134 174.700 0.101 0.000 1.044 277 T CA 1.696 63.913 62.100 0.194 0.000 1.139 277 T CB -1.091 67.781 68.868 0.006 0.000 0.867 277 T HN 0.291 nan 8.240 nan 0.000 0.454 278 P HA -0.005 nan 4.420 nan 0.000 0.222 278 P C 1.110 178.355 177.300 -0.093 0.000 1.147 278 P CA 0.539 63.625 63.100 -0.024 0.000 0.790 278 P CB -0.155 31.538 31.700 -0.012 0.000 0.780 279 F N -0.866 118.908 119.950 -0.292 0.000 2.146 279 F HA -0.131 4.395 4.527 -0.000 0.000 0.298 279 F C 1.762 177.230 175.800 -0.554 0.000 1.096 279 F CA 1.556 59.188 58.000 -0.613 0.000 1.275 279 F CB -0.591 37.692 39.000 -1.194 0.000 1.008 279 F HN -0.191 nan 8.300 nan 0.000 0.480 280 F N 0.054 119.990 119.950 -0.022 0.000 2.234 280 F HA -0.032 4.495 4.527 -0.000 0.000 0.296 280 F C 2.244 178.002 175.800 -0.071 0.000 1.089 280 F CA 0.888 58.875 58.000 -0.022 0.000 1.343 280 F CB -0.524 38.586 39.000 0.182 0.000 1.040 280 F HN -0.130 nan 8.300 nan 0.000 0.498 281 I N 0.159 120.795 120.570 0.111 0.000 2.454 281 I HA -0.285 3.885 4.170 -0.000 0.000 0.254 281 I C 1.924 177.992 176.117 -0.082 0.000 1.156 281 I CA 0.785 62.111 61.300 0.045 0.000 1.433 281 I CB -0.481 37.487 38.000 -0.054 0.000 1.082 281 I HN 0.173 nan 8.210 nan 0.000 0.432 282 N N 0.813 119.395 118.700 -0.197 0.000 2.104 282 N HA -0.209 4.531 4.740 -0.000 0.000 0.190 282 N C 1.851 177.178 175.510 -0.304 0.000 1.024 282 N CA 1.354 54.250 53.050 -0.257 0.000 0.853 282 N CB -0.223 38.036 38.487 -0.380 0.000 1.008 282 N HN 0.491 nan 8.380 nan 0.000 0.424 283 Q N 0.232 119.785 119.800 -0.411 0.000 2.046 283 Q HA 0.017 4.357 4.340 -0.000 0.000 0.200 283 Q C 2.131 177.653 176.000 -0.798 0.000 0.975 283 Q CA 1.465 56.893 55.803 -0.624 0.000 0.836 283 Q CB -0.141 28.260 28.738 -0.561 0.000 0.896 283 Q HN 0.380 nan 8.270 nan 0.000 0.428 284 A N 0.860 123.457 122.820 -0.371 0.000 1.908 284 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 284 A C 2.041 179.649 177.584 0.040 0.000 1.181 284 A CA 1.354 53.324 52.037 -0.111 0.000 0.627 284 A CB -0.400 18.673 19.000 0.122 0.000 0.818 284 A HN 0.252 nan 8.150 nan 0.000 0.445 285 Q N -0.570 119.236 119.800 0.010 0.000 2.167 285 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 285 Q C 2.161 178.252 176.000 0.152 0.000 0.970 285 Q CA 1.840 57.705 55.803 0.103 0.000 0.855 285 Q CB -1.058 27.693 28.738 0.023 0.000 0.911 285 Q HN 0.678 nan 8.270 nan 0.000 0.438 286 T N 0.634 115.203 114.554 0.026 0.000 2.737 286 T HA -0.105 4.245 4.350 -0.000 0.000 0.265 286 T C 1.773 176.630 174.700 0.262 0.000 1.038 286 T CA 1.084 63.234 62.100 0.083 0.000 1.144 286 T CB -0.394 68.468 68.868 -0.010 0.000 0.866 286 T HN 0.397 nan 8.240 nan 0.000 0.434 287 Y N -0.230 120.148 120.300 0.129 0.000 2.181 287 Y HA -0.109 4.441 4.550 -0.000 0.000 0.288 287 Y C 2.317 178.316 175.900 0.164 0.000 1.146 287 Y CA 0.485 58.672 58.100 0.145 0.000 1.164 287 Y CB -0.364 38.188 38.460 0.152 0.000 0.982 287 Y HN 0.140 nan 8.280 nan 0.000 0.515 288 F N 1.548 121.648 119.950 0.250 0.000 2.095 288 F HA -0.274 4.253 4.527 -0.000 0.000 0.298 288 F C 2.346 178.236 175.800 0.150 0.000 1.104 288 F CA 1.549 59.661 58.000 0.188 0.000 1.232 288 F CB -0.272 38.828 39.000 0.165 0.000 0.987 288 F HN -0.017 nan 8.300 nan 0.000 0.475 289 Q N 0.233 120.185 119.800 0.255 0.000 2.224 289 Q HA -0.091 4.249 4.340 -0.000 0.000 0.203 289 Q C 2.480 178.512 176.000 0.054 0.000 0.970 289 Q CA 1.363 57.253 55.803 0.144 0.000 0.865 289 Q CB -0.323 28.530 28.738 0.192 0.000 0.922 289 Q HN 0.538 nan 8.270 nan 0.000 0.445 290 I N 0.289 120.915 120.570 0.093 0.000 2.233 290 I HA -0.206 3.963 4.170 -0.000 0.000 0.243 290 I C 2.224 178.374 176.117 0.054 0.000 1.093 290 I CA 0.928 62.288 61.300 0.100 0.000 1.380 290 I CB -0.282 37.813 38.000 0.160 0.000 1.067 290 I HN 0.049 nan 8.210 nan 0.000 0.413 291 A N 0.587 123.379 122.820 -0.047 0.000 1.933 291 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 291 A C 2.351 179.654 177.584 -0.468 0.000 1.175 291 A CA 1.772 53.614 52.037 -0.325 0.000 0.628 291 A CB -0.529 18.120 19.000 -0.585 0.000 0.814 291 A HN 0.349 nan 8.150 nan 0.000 0.444 292 K N -0.278 119.890 120.400 -0.387 0.000 2.063 292 K HA -0.254 4.066 4.320 -0.000 0.000 0.208 292 K C 2.156 178.687 176.600 -0.116 0.000 1.048 292 K CA 1.886 58.006 56.287 -0.279 0.000 0.928 292 K CB -0.238 32.140 32.500 -0.203 0.000 0.713 292 K HN 0.651 nan 8.250 nan 0.000 0.442 293 Q N -0.738 119.044 119.800 -0.029 0.000 2.124 293 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 293 Q C 2.144 178.228 176.000 0.140 0.000 0.977 293 Q CA 1.470 57.311 55.803 0.062 0.000 0.850 293 Q CB -0.157 28.634 28.738 0.088 0.000 0.901 293 Q HN 0.547 nan 8.270 nan 0.000 0.429 294 G N -0.015 108.907 108.800 0.203 0.000 2.403 294 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.216 294 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.216 294 G C 1.499 176.649 174.900 0.417 0.000 1.154 294 G CA 0.534 45.930 45.100 0.494 0.000 0.784 294 G HN 0.185 nan 8.290 nan 0.000 0.538 295 V N 0.628 120.525 119.914 -0.029 0.000 2.343 295 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 295 V C 2.896 178.996 176.094 0.010 0.000 1.051 295 V CA 2.163 64.399 62.300 -0.107 0.000 1.036 295 V CB -0.536 31.079 31.823 -0.347 0.000 0.654 295 V HN 0.425 nan 8.190 nan 0.000 0.451 296 Q N -0.662 119.125 119.800 -0.022 0.000 2.119 296 Q HA -0.215 4.125 4.340 -0.000 0.000 0.201 296 Q C 2.214 178.252 176.000 0.064 0.000 0.972 296 Q CA 1.645 57.428 55.803 -0.034 0.000 0.847 296 Q CB -0.279 28.540 28.738 0.136 0.000 0.903 296 Q HN 0.687 nan 8.270 nan 0.000 0.433 297 D N 0.586 121.081 120.400 0.158 0.000 2.117 297 D HA -0.166 4.474 4.640 -0.000 0.000 0.197 297 D C 1.959 178.384 176.300 0.209 0.000 0.987 297 D CA 0.807 54.936 54.000 0.214 0.000 0.829 297 D CB 0.237 41.200 40.800 0.272 0.000 0.961 297 D HN 0.134 nan 8.370 nan 0.000 0.460 298 L N 0.072 121.377 121.223 0.137 0.000 2.005 298 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 298 L C 2.074 178.749 176.870 -0.324 0.000 1.072 298 L CA 1.641 56.369 54.840 -0.187 0.000 0.744 298 L CB -1.147 40.529 42.059 -0.639 0.000 0.895 298 L HN 0.061 nan 8.230 nan 0.000 0.433 299 Y N -2.289 117.995 120.300 -0.027 0.000 2.365 299 Y HA -0.105 4.445 4.550 -0.000 0.000 0.293 299 Y C 1.861 177.764 175.900 0.004 0.000 1.119 299 Y CA 1.534 59.591 58.100 -0.072 0.000 1.203 299 Y CB -0.176 38.237 38.460 -0.079 0.000 1.026 299 Y HN 0.206 nan 8.280 nan 0.000 0.549 300 Y N -1.785 118.676 120.300 0.268 0.000 2.351 300 Y HA -0.041 4.509 4.550 -0.000 0.000 0.291 300 Y C 2.363 178.332 175.900 0.114 0.000 1.153 300 Y CA 0.197 58.404 58.100 0.179 0.000 1.193 300 Y CB -0.410 38.145 38.460 0.158 0.000 1.187 300 Y HN -0.024 nan 8.280 nan 0.000 0.524 301 N N 0.204 119.053 118.700 0.248 0.000 2.084 301 N HA -0.181 4.559 4.740 -0.000 0.000 0.190 301 N C 1.488 177.060 175.510 0.103 0.000 1.030 301 N CA 1.763 54.905 53.050 0.153 0.000 0.849 301 N CB -0.118 38.448 38.487 0.131 0.000 1.012 301 N HN 0.288 nan 8.380 nan 0.000 0.423 302 C N 0.005 119.356 119.300 0.086 0.000 2.564 302 C HA 0.179 4.639 4.460 -0.000 0.000 0.281 302 C C 2.710 177.707 174.990 0.012 0.000 1.314 302 C CA -0.068 58.972 59.018 0.037 0.000 1.706 302 C CB -0.992 26.768 27.740 0.032 0.000 2.109 302 C HN 0.427 nan 8.230 nan 0.000 0.502 303 L N 0.804 122.038 121.223 0.019 0.000 2.130 303 L HA 0.158 4.498 4.340 -0.000 0.000 0.200 303 L C 2.786 179.710 176.870 0.090 0.000 1.075 303 L CA 1.610 56.461 54.840 0.019 0.000 0.768 303 L CB -1.290 40.784 42.059 0.025 0.000 0.933 303 L HN 0.440 nan 8.230 nan 0.000 0.451 304 G N -0.672 108.226 108.800 0.163 0.000 2.509 304 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.218 304 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.218 304 G C 0.704 175.681 174.900 0.129 0.000 1.124 304 G CA 0.644 45.849 45.100 0.175 0.000 0.776 304 G HN 0.280 nan 8.290 nan 0.000 0.547 305 D N 0.019 120.489 120.400 0.118 0.000 2.440 305 D HA 0.089 4.729 4.640 -0.000 0.000 0.216 305 D C 0.149 176.484 176.300 0.059 0.000 1.150 305 D CA -0.394 53.655 54.000 0.082 0.000 0.832 305 D CB 0.240 41.090 40.800 0.084 0.000 0.992 305 D HN 0.229 nan 8.370 nan 0.000 0.502 306 D N 2.195 122.635 120.400 0.067 0.000 2.531 306 D HA -0.055 4.585 4.640 -0.000 0.000 0.239 306 D C -1.128 175.192 176.300 0.034 0.000 1.144 306 D CA -0.984 53.053 54.000 0.060 0.000 0.869 306 D CB 1.886 42.754 40.800 0.113 0.000 1.160 306 D HN -0.000 nan 8.370 nan 0.000 0.484 307 P HA -0.166 nan 4.420 nan 0.000 0.219 307 P C 0.896 178.138 177.300 -0.097 0.000 1.146 307 P CA 1.286 64.368 63.100 -0.031 0.000 0.808 307 P CB 0.356 32.041 31.700 -0.026 0.000 0.779 308 E N -1.526 118.576 120.200 -0.163 0.000 2.399 308 E HA 0.072 4.422 4.350 -0.000 0.000 0.205 308 E C 0.726 176.923 176.600 -0.672 0.000 0.906 308 E CA 0.043 56.167 56.400 -0.460 0.000 0.998 308 E CB 0.159 29.469 29.700 -0.650 0.000 1.002 308 E HN 0.120 nan 8.360 nan 0.000 0.501 309 F N 0.167 120.115 119.950 -0.003 0.000 2.735 309 F HA 0.315 4.842 4.527 -0.000 0.000 0.304 309 F C 1.732 177.577 175.800 0.076 0.000 1.119 309 F CA -0.269 57.758 58.000 0.046 0.000 1.280 309 F CB 0.707 39.730 39.000 0.038 0.000 0.994 309 F HN -0.038 nan 8.300 nan 0.000 0.520 310 S N 0.951 116.733 115.700 0.137 0.000 2.359 310 S HA -0.297 4.173 4.470 -0.000 0.000 0.222 310 S C 2.078 176.732 174.600 0.091 0.000 1.038 310 S CA 2.580 60.840 58.200 0.100 0.000 1.051 310 S CB -0.319 62.912 63.200 0.053 0.000 0.944 310 S HN 0.514 nan 8.310 nan 0.000 0.433 311 D N -0.979 119.469 120.400 0.080 0.000 2.104 311 D HA -0.180 4.460 4.640 -0.000 0.000 0.194 311 D C 1.871 178.217 176.300 0.077 0.000 0.994 311 D CA 1.649 55.687 54.000 0.064 0.000 0.830 311 D CB -0.478 40.355 40.800 0.054 0.000 0.959 311 D HN 0.629 nan 8.370 nan 0.000 0.452 312 Y N 1.001 121.326 120.300 0.041 0.000 2.145 312 Y HA -0.192 4.358 4.550 -0.000 0.000 0.286 312 Y C 1.924 177.806 175.900 -0.030 0.000 1.145 312 Y CA 1.924 60.046 58.100 0.037 0.000 1.148 312 Y CB -0.521 38.022 38.460 0.139 0.000 0.981 312 Y HN -0.022 nan 8.280 nan 0.000 0.507 313 N N 0.432 119.087 118.700 -0.075 0.000 2.166 313 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 313 N C 1.875 177.213 175.510 -0.287 0.000 1.019 313 N CA 1.513 54.419 53.050 -0.240 0.000 0.856 313 N CB -0.367 38.108 38.487 -0.020 0.000 0.993 313 N HN 0.461 nan 8.380 nan 0.000 0.426 314 R N 0.003 120.421 120.500 -0.136 0.000 2.092 314 R HA 0.011 4.351 4.340 -0.000 0.000 0.231 314 R C 1.953 178.158 176.300 -0.158 0.000 1.119 314 R CA 1.276 57.318 56.100 -0.097 0.000 0.970 314 R CB -0.429 29.864 30.300 -0.012 0.000 0.864 314 R HN 0.194 nan 8.270 nan 0.000 0.440 315 T N 0.788 115.220 114.554 -0.203 0.000 2.708 315 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 315 T C 2.008 176.504 174.700 -0.339 0.000 1.037 315 T CA 1.319 63.297 62.100 -0.204 0.000 1.146 315 T CB -0.123 68.633 68.868 -0.186 0.000 0.865 315 T HN -0.008 nan 8.240 nan 0.000 0.435 316 V N 1.532 121.091 119.914 -0.592 0.000 2.295 316 V HA -0.160 3.960 4.120 -0.000 0.000 0.246 316 V C 2.485 177.956 176.094 -1.039 0.000 1.049 316 V CA 1.667 63.446 62.300 -0.869 0.000 1.024 316 V CB -0.581 30.568 31.823 -1.124 0.000 0.648 316 V HN 0.486 nan 8.190 nan 0.000 0.447 317 M N -0.965 118.118 119.600 -0.862 0.000 2.229 317 M HA -0.135 4.345 4.480 -0.000 0.000 0.264 317 M C 2.413 178.601 176.300 -0.186 0.000 1.063 317 M CA 1.583 56.422 55.300 -0.768 0.000 1.114 317 M CB -0.411 31.731 32.600 -0.762 0.000 1.387 317 M HN 0.207 nan 8.290 nan 0.000 0.420 318 R N 0.088 120.549 120.500 -0.065 0.000 2.115 318 R HA -0.098 4.242 4.340 -0.000 0.000 0.230 318 R C 2.078 178.508 176.300 0.216 0.000 1.111 318 R CA 1.020 57.249 56.100 0.215 0.000 0.976 318 R CB -0.482 29.957 30.300 0.232 0.000 0.870 318 R HN 0.450 nan 8.270 nan 0.000 0.445 319 N N 0.600 119.315 118.700 0.025 0.000 2.058 319 N HA -0.193 4.547 4.740 -0.000 0.000 0.191 319 N C 1.486 177.143 175.510 0.247 0.000 1.037 319 N CA 1.328 54.419 53.050 0.069 0.000 0.848 319 N CB -0.094 38.339 38.487 -0.090 0.000 1.021 319 N HN 0.216 nan 8.380 nan 0.000 0.422 320 W N 1.442 122.811 121.300 0.114 0.000 2.363 320 W HA -0.014 4.646 4.660 -0.000 0.000 0.296 320 W C 2.459 179.182 176.519 0.340 0.000 1.212 320 W CA 1.048 58.543 57.345 0.251 0.000 1.260 320 W CB -1.482 28.147 29.460 0.283 0.000 1.131 320 W HN 0.104 nan 8.180 nan 0.000 0.530 321 T N -0.191 114.670 114.554 0.512 0.000 2.746 321 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 321 T C 2.070 176.835 174.700 0.108 0.000 1.039 321 T CA 2.024 64.263 62.100 0.232 0.000 1.142 321 T CB -0.847 67.882 68.868 -0.231 0.000 0.866 321 T HN 0.266 nan 8.240 nan 0.000 0.444 322 G N 1.272 110.201 108.800 0.214 0.000 2.408 322 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 322 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 322 G C 1.478 176.459 174.900 0.135 0.000 1.150 322 G CA 0.962 46.233 45.100 0.286 0.000 0.776 322 G HN 0.477 nan 8.290 nan 0.000 0.542 323 K N -0.597 119.850 120.400 0.078 0.000 2.026 323 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 323 K C 2.058 178.433 176.600 -0.375 0.000 1.048 323 K CA 1.261 57.439 56.287 -0.182 0.000 0.929 323 K CB -0.279 32.071 32.500 -0.251 0.000 0.713 323 K HN 0.501 nan 8.250 nan 0.000 0.439 324 W N 0.455 121.807 121.300 0.087 0.000 3.077 324 W HA 0.077 4.737 4.660 -0.000 0.000 0.266 324 W C 1.621 178.145 176.519 0.008 0.000 1.300 324 W CA -0.614 56.750 57.345 0.031 0.000 1.586 324 W CB 0.098 29.569 29.460 0.018 0.000 1.103 324 W HN 0.138 nan 8.180 nan 0.000 0.652 325 L N 1.071 122.389 121.223 0.158 0.000 2.056 325 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 325 L C 2.276 179.179 176.870 0.055 0.000 1.078 325 L CA 2.147 57.022 54.840 0.057 0.000 0.749 325 L CB -0.973 41.130 42.059 0.073 0.000 0.901 325 L HN 0.084 nan 8.230 nan 0.000 0.433 326 E N -0.509 119.723 120.200 0.053 0.000 2.038 326 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 326 E C -0.501 176.118 176.600 0.031 0.000 1.000 326 E CA 1.649 58.066 56.400 0.029 0.000 0.803 326 E CB -0.803 28.897 29.700 0.000 0.000 0.750 326 E HN 0.358 nan 8.360 nan 0.000 0.448 327 P HA -0.099 nan 4.420 nan 0.000 0.218 327 P C 1.042 178.413 177.300 0.118 0.000 1.148 327 P CA 1.622 64.765 63.100 0.072 0.000 0.822 327 P CB 0.001 31.781 31.700 0.135 0.000 0.784 328 T N -0.854 113.801 114.554 0.170 0.000 2.821 328 T HA -0.049 4.301 4.350 -0.000 0.000 0.267 328 T C 1.754 176.498 174.700 0.074 0.000 1.046 328 T CA 0.928 63.140 62.100 0.187 0.000 1.139 328 T CB -0.727 68.221 68.868 0.132 0.000 0.871 328 T HN 0.080 nan 8.240 nan 0.000 0.454 329 I N 1.255 121.844 120.570 0.032 0.000 2.252 329 I HA -0.131 4.039 4.170 -0.000 0.000 0.245 329 I C 2.913 179.047 176.117 0.028 0.000 1.102 329 I CA 0.923 62.229 61.300 0.010 0.000 1.385 329 I CB -0.434 37.568 38.000 0.002 0.000 1.064 329 I HN 0.184 nan 8.210 nan 0.000 0.414 330 A N 0.838 123.675 122.820 0.029 0.000 1.908 330 A HA -0.220 4.099 4.320 -0.000 0.000 0.218 330 A C 2.534 180.137 177.584 0.032 0.000 1.181 330 A CA 1.994 54.045 52.037 0.023 0.000 0.627 330 A CB -0.832 18.174 19.000 0.010 0.000 0.818 330 A HN 0.444 nan 8.150 nan 0.000 0.445 331 A N -0.435 122.394 122.820 0.014 0.000 1.902 331 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 331 A C 2.183 179.851 177.584 0.139 0.000 1.181 331 A CA 1.531 53.524 52.037 -0.074 0.000 0.623 331 A CB -0.574 18.228 19.000 -0.330 0.000 0.818 331 A HN 0.474 nan 8.150 nan 0.000 0.443 332 L N -1.267 120.094 121.223 0.231 0.000 2.093 332 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 332 L C 2.769 179.757 176.870 0.196 0.000 1.085 332 L CA 1.559 56.576 54.840 0.296 0.000 0.755 332 L CB -0.397 41.699 42.059 0.061 0.000 0.904 332 L HN 0.459 nan 8.230 nan 0.000 0.435 333 R N 0.253 120.817 120.500 0.107 0.000 2.083 333 R HA -0.198 4.142 4.340 -0.000 0.000 0.237 333 R C 1.856 178.215 176.300 0.099 0.000 1.137 333 R CA 2.078 58.222 56.100 0.074 0.000 0.951 333 R CB -0.135 30.188 30.300 0.038 0.000 0.851 333 R HN 0.283 nan 8.270 nan 0.000 0.434 334 D N -0.187 120.279 120.400 0.110 0.000 2.117 334 D HA -0.176 4.464 4.640 -0.000 0.000 0.197 334 D C 1.517 177.878 176.300 0.102 0.000 0.987 334 D CA 0.997 55.049 54.000 0.087 0.000 0.829 334 D CB -0.341 40.503 40.800 0.075 0.000 0.961 334 D HN 0.193 nan 8.370 nan 0.000 0.460 335 F N 1.021 121.007 119.950 0.060 0.000 2.250 335 F HA -0.181 4.346 4.527 -0.000 0.000 0.301 335 F C 2.085 177.878 175.800 -0.012 0.000 1.077 335 F CA 0.918 58.918 58.000 -0.000 0.000 1.348 335 F CB -0.093 39.024 39.000 0.194 0.000 1.040 335 F HN -0.145 nan 8.300 nan 0.000 0.509 336 M N -0.060 119.630 119.600 0.149 0.000 2.267 336 M HA -0.132 4.348 4.480 -0.000 0.000 0.263 336 M C 2.505 178.875 176.300 0.117 0.000 1.063 336 M CA 1.314 56.765 55.300 0.251 0.000 1.090 336 M CB -2.225 30.491 32.600 0.193 0.000 1.392 336 M HN 0.273 nan 8.290 nan 0.000 0.422 337 G N -0.029 108.744 108.800 -0.045 0.000 2.470 337 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.220 337 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.220 337 G C 1.513 176.304 174.900 -0.183 0.000 1.121 337 G CA 0.382 45.439 45.100 -0.071 0.000 0.766 337 G HN 0.406 nan 8.290 nan 0.000 0.553 338 L N -0.198 120.738 121.223 -0.478 0.000 2.141 338 L HA 0.194 4.534 4.340 -0.000 0.000 0.209 338 L C 2.359 179.032 176.870 -0.328 0.000 1.094 338 L CA 1.199 55.641 54.840 -0.665 0.000 0.763 338 L CB -0.611 40.621 42.059 -1.378 0.000 0.908 338 L HN 0.249 nan 8.230 nan 0.000 0.437 339 F N -0.311 119.595 119.950 -0.074 0.000 2.250 339 F HA -0.191 4.336 4.527 -0.000 0.000 0.301 339 F C 2.425 178.258 175.800 0.055 0.000 1.077 339 F CA 1.036 59.078 58.000 0.071 0.000 1.348 339 F CB -0.722 38.326 39.000 0.081 0.000 1.040 339 F HN 0.205 nan 8.300 nan 0.000 0.509 340 A N -0.376 122.551 122.820 0.178 0.000 2.119 340 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 340 A C 2.101 179.761 177.584 0.127 0.000 1.153 340 A CA 0.908 53.023 52.037 0.129 0.000 0.692 340 A CB -0.311 18.739 19.000 0.082 0.000 0.799 340 A HN 0.129 nan 8.150 nan 0.000 0.458 341 K N -0.304 120.173 120.400 0.129 0.000 2.432 341 K HA 0.168 4.488 4.320 -0.000 0.000 0.196 341 K C 0.267 177.107 176.600 0.400 0.000 1.038 341 K CA 0.069 56.474 56.287 0.196 0.000 0.986 341 K CB -0.269 32.281 32.500 0.082 0.000 0.782 341 K HN 0.449 nan 8.250 nan 0.000 0.485 342 L N 2.162 123.571 121.223 0.310 0.000 2.453 342 L HA 0.133 4.473 4.340 -0.000 0.000 0.261 342 L C -2.029 174.960 176.870 0.199 0.000 1.179 342 L CA -1.941 53.018 54.840 0.198 0.000 0.813 342 L CB -0.160 41.948 42.059 0.082 0.000 1.110 342 L HN -0.156 nan 8.230 nan 0.000 0.466 343 P HA 0.084 nan 4.420 nan 0.000 0.268 343 P C -0.686 176.697 177.300 0.138 0.000 1.205 343 P CA -0.285 62.932 63.100 0.194 0.000 0.771 343 P CB 0.662 32.516 31.700 0.257 0.000 0.858 344 A N 2.983 125.864 122.820 0.103 0.000 2.586 344 A HA 0.359 4.679 4.320 -0.000 0.000 0.231 344 A C 1.623 179.230 177.584 0.039 0.000 1.055 344 A CA 0.817 52.894 52.037 0.067 0.000 0.756 344 A CB -1.281 17.751 19.000 0.053 0.000 0.988 344 A HN 0.924 nan 8.150 nan 0.000 0.509 345 G N 1.193 110.003 108.800 0.016 0.000 2.184 345 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.264 345 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.264 345 G C 0.970 175.837 174.900 -0.055 0.000 0.975 345 G CA 1.298 46.386 45.100 -0.020 0.000 0.642 345 G HN 1.142 nan 8.290 nan 0.000 0.536 346 T N -0.858 113.678 114.554 -0.030 0.000 2.708 346 T HA 0.226 4.575 4.350 -0.000 0.000 0.266 346 T C 1.237 175.872 174.700 -0.108 0.000 1.037 346 T CA 2.383 64.430 62.100 -0.088 0.000 1.146 346 T CB -0.032 68.860 68.868 0.040 0.000 0.865 346 T HN 0.969 nan 8.240 nan 0.000 0.435 347 T N 0.341 114.867 114.554 -0.046 0.000 2.711 347 T HA 0.502 4.852 4.350 -0.000 0.000 0.302 347 T C -2.392 172.277 174.700 -0.053 0.000 1.373 347 T CA -0.738 61.324 62.100 -0.064 0.000 1.000 347 T CB 1.831 70.667 68.868 -0.054 0.000 1.483 347 T HN 0.321 nan 8.240 nan 0.000 0.499 348 D N -0.088 120.262 120.400 -0.083 0.000 2.610 348 D HA 0.373 5.013 4.640 -0.000 0.000 0.271 348 D C 0.780 177.008 176.300 -0.120 0.000 1.174 348 D CA -0.789 53.163 54.000 -0.080 0.000 0.949 348 D CB 1.125 41.894 40.800 -0.052 0.000 1.430 348 D HN 0.587 nan 8.370 nan 0.000 0.467 349 K N -0.215 120.125 120.400 -0.099 0.000 2.127 349 K HA -0.272 4.048 4.320 -0.000 0.000 0.208 349 K C 1.578 178.133 176.600 -0.075 0.000 1.047 349 K CA 1.936 58.161 56.287 -0.104 0.000 0.927 349 K CB 0.045 32.510 32.500 -0.059 0.000 0.716 349 K HN 0.551 nan 8.250 nan 0.000 0.450 350 E N 0.288 120.461 120.200 -0.046 0.000 2.047 350 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 350 E C 1.738 178.330 176.600 -0.013 0.000 0.987 350 E CA 1.310 57.701 56.400 -0.015 0.000 0.799 350 E CB 0.111 29.804 29.700 -0.011 0.000 0.752 350 E HN 0.383 nan 8.360 nan 0.000 0.449 351 E N 0.307 120.481 120.200 -0.043 0.000 2.051 351 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 351 E C 2.275 178.856 176.600 -0.032 0.000 0.991 351 E CA 1.151 57.527 56.400 -0.039 0.000 0.799 351 E CB -0.130 29.530 29.700 -0.068 0.000 0.748 351 E HN 0.384 nan 8.360 nan 0.000 0.449 352 I N 1.116 121.618 120.570 -0.114 0.000 2.163 352 I HA -0.265 3.905 4.170 -0.000 0.000 0.243 352 I C 2.490 178.611 176.117 0.008 0.000 1.085 352 I CA 1.266 62.482 61.300 -0.139 0.000 1.347 352 I CB -0.454 37.259 38.000 -0.479 0.000 1.044 352 I HN 0.088 nan 8.210 nan 0.000 0.408 353 T N 0.753 115.302 114.554 -0.009 0.000 2.746 353 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 353 T C 2.081 176.885 174.700 0.172 0.000 1.039 353 T CA 1.432 63.557 62.100 0.042 0.000 1.142 353 T CB -0.370 68.545 68.868 0.079 0.000 0.866 353 T HN 0.479 nan 8.240 nan 0.000 0.444 354 A N 1.982 124.906 122.820 0.174 0.000 1.908 354 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 354 A C 2.602 180.313 177.584 0.211 0.000 1.181 354 A CA 2.310 54.471 52.037 0.207 0.000 0.627 354 A CB -0.975 18.088 19.000 0.105 0.000 0.818 354 A HN 0.616 nan 8.150 nan 0.000 0.445 355 S N -0.739 115.068 115.700 0.178 0.000 2.402 355 S HA -0.063 4.407 4.470 -0.000 0.000 0.229 355 S C 1.817 176.621 174.600 0.340 0.000 1.021 355 S CA 1.240 59.569 58.200 0.214 0.000 0.974 355 S CB -0.386 62.918 63.200 0.173 0.000 0.800 355 S HN 0.238 nan 8.310 nan 0.000 0.484 356 L N 0.580 121.983 121.223 0.300 0.000 2.027 356 L HA 0.065 4.404 4.340 -0.000 0.000 0.206 356 L C 2.394 179.313 176.870 0.081 0.000 1.074 356 L CA 1.770 56.685 54.840 0.127 0.000 0.745 356 L CB -1.710 40.249 42.059 -0.166 0.000 0.898 356 L HN 0.371 nan 8.230 nan 0.000 0.433 357 Y N -0.050 120.327 120.300 0.129 0.000 2.224 357 Y HA -0.232 4.318 4.550 -0.000 0.000 0.289 357 Y C 2.794 178.777 175.900 0.138 0.000 1.146 357 Y CA 1.054 59.226 58.100 0.120 0.000 1.182 357 Y CB -0.109 38.404 38.460 0.089 0.000 0.983 357 Y HN 0.157 nan 8.280 nan 0.000 0.524 358 R N -0.646 120.026 120.500 0.287 0.000 2.073 358 R HA -0.164 4.176 4.340 -0.000 0.000 0.234 358 R C 2.157 178.591 176.300 0.223 0.000 1.134 358 R CA 1.679 57.909 56.100 0.216 0.000 0.952 358 R CB -0.772 29.623 30.300 0.158 0.000 0.850 358 R HN 0.197 nan 8.270 nan 0.000 0.433 359 V N 0.513 120.566 119.914 0.231 0.000 2.343 359 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 359 V C 2.356 178.617 176.094 0.279 0.000 1.051 359 V CA 1.553 63.991 62.300 0.229 0.000 1.036 359 V CB -0.253 31.714 31.823 0.240 0.000 0.654 359 V HN 0.128 nan 8.190 nan 0.000 0.451 360 V N 0.082 120.154 119.914 0.263 0.000 2.358 360 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 360 V C 2.248 178.596 176.094 0.424 0.000 1.047 360 V CA 2.097 64.605 62.300 0.346 0.000 1.035 360 V CB -0.674 31.296 31.823 0.244 0.000 0.658 360 V HN 0.542 nan 8.190 nan 0.000 0.452 361 D N -0.039 120.563 120.400 0.337 0.000 2.144 361 D HA -0.137 4.503 4.640 -0.000 0.000 0.200 361 D C 1.907 178.358 176.300 0.250 0.000 0.978 361 D CA 1.205 55.367 54.000 0.271 0.000 0.833 361 D CB -0.285 40.648 40.800 0.220 0.000 0.961 361 D HN 0.404 nan 8.370 nan 0.000 0.470 362 D N -0.486 120.082 120.400 0.281 0.000 2.117 362 D HA -0.128 4.512 4.640 -0.000 0.000 0.198 362 D C 1.832 178.369 176.300 0.395 0.000 0.982 362 D CA 0.475 54.647 54.000 0.286 0.000 0.828 362 D CB -0.419 40.555 40.800 0.290 0.000 0.967 362 D HN 0.310 nan 8.370 nan 0.000 0.464 363 W N 1.671 123.148 121.300 0.295 0.000 2.358 363 W HA -0.061 4.598 4.660 -0.000 0.000 0.303 363 W C 1.987 178.724 176.519 0.363 0.000 1.208 363 W CA 0.988 58.564 57.345 0.385 0.000 1.274 363 W CB -0.451 29.126 29.460 0.195 0.000 1.138 363 W HN -0.130 nan 8.180 nan 0.000 0.515 364 I N 0.861 121.475 120.570 0.073 0.000 2.315 364 I HA -0.240 3.929 4.170 -0.000 0.000 0.248 364 I C 2.679 178.727 176.117 -0.115 0.000 1.117 364 I CA 1.879 63.075 61.300 -0.174 0.000 1.404 364 I CB -1.195 36.832 38.000 0.045 0.000 1.071 364 I HN 0.251 nan 8.210 nan 0.000 0.419 365 E N 0.532 120.734 120.200 0.004 0.000 2.076 365 E HA -0.218 4.132 4.350 -0.000 0.000 0.190 365 E C 1.705 178.263 176.600 -0.071 0.000 0.979 365 E CA 1.580 57.972 56.400 -0.015 0.000 0.807 365 E CB -0.485 29.237 29.700 0.037 0.000 0.761 365 E HN 0.458 nan 8.360 nan 0.000 0.454 366 D N -1.833 118.531 120.400 -0.059 0.000 2.289 366 D HA 0.086 4.726 4.640 -0.000 0.000 0.207 366 D C 0.824 176.813 176.300 -0.518 0.000 0.966 366 D CA 0.798 54.629 54.000 -0.282 0.000 0.868 366 D CB 0.218 40.794 40.800 -0.373 0.000 0.943 366 D HN 0.641 nan 8.370 nan 0.000 0.514 367 Y N -0.230 119.978 120.300 -0.154 0.000 3.116 367 Y HA 0.374 4.924 4.550 -0.000 0.000 0.220 367 Y C 2.202 177.851 175.900 -0.418 0.000 0.965 367 Y CA -0.001 57.984 58.100 -0.190 0.000 1.476 367 Y CB -0.751 37.673 38.460 -0.061 0.000 1.493 367 Y HN -0.144 nan 8.280 nan 0.000 0.423 368 A N 0.973 123.469 122.820 -0.541 0.000 1.873 368 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 368 A C 2.305 179.793 177.584 -0.161 0.000 1.193 368 A CA 3.024 54.803 52.037 -0.430 0.000 0.629 368 A CB -1.359 17.189 19.000 -0.753 0.000 0.826 368 A HN 0.532 nan 8.150 nan 0.000 0.447 369 S N -0.435 115.150 115.700 -0.193 0.000 2.419 369 S HA -0.176 4.294 4.470 -0.000 0.000 0.233 369 S C 1.811 176.314 174.600 -0.161 0.000 1.016 369 S CA 1.107 59.232 58.200 -0.126 0.000 0.974 369 S CB -0.451 62.685 63.200 -0.108 0.000 0.786 369 S HN 0.542 nan 8.310 nan 0.000 0.492 370 R N 1.724 122.036 120.500 -0.313 0.000 2.189 370 R HA 0.128 4.468 4.340 -0.000 0.000 0.223 370 R C 1.925 178.066 176.300 -0.265 0.000 1.092 370 R CA 1.254 57.091 56.100 -0.439 0.000 0.989 370 R CB -0.873 28.744 30.300 -1.139 0.000 0.876 370 R HN 0.836 nan 8.270 nan 0.000 0.457 371 I N -2.554 117.935 120.570 -0.136 0.000 3.947 371 I HA 0.252 4.422 4.170 -0.000 0.000 0.327 371 I C -0.982 175.167 176.117 0.055 0.000 1.519 371 I CA -0.277 61.035 61.300 0.020 0.000 1.122 371 I CB 0.412 38.492 38.000 0.134 0.000 1.146 371 I HN -0.218 nan 8.210 nan 0.000 0.442 372 D N 1.450 121.863 120.400 0.022 0.000 2.870 372 D HA -0.265 4.375 4.640 -0.000 0.000 0.228 372 D C -0.230 176.110 176.300 0.065 0.000 1.147 372 D CA 0.841 54.856 54.000 0.025 0.000 0.757 372 D CB -1.636 39.171 40.800 0.011 0.000 1.091 372 D HN 0.524 nan 8.370 nan 0.000 0.429 373 F N 1.669 121.606 119.950 -0.022 0.000 2.472 373 F HA 0.188 4.715 4.527 -0.000 0.000 0.364 373 F C 0.782 176.587 175.800 0.008 0.000 1.090 373 F CA -0.374 57.639 58.000 0.021 0.000 1.188 373 F CB 0.615 39.651 39.000 0.059 0.000 1.105 373 F HN -0.345 nan 8.300 nan 0.000 0.536 374 K N 6.790 126.882 120.400 -0.514 0.000 2.127 374 K HA 0.338 4.657 4.320 -0.000 0.000 0.261 374 K C -0.236 176.163 176.600 -0.335 0.000 1.129 374 K CA -0.085 56.011 56.287 -0.319 0.000 0.993 374 K CB 0.180 32.536 32.500 -0.240 0.000 1.410 374 K HN 0.616 nan 8.250 nan 0.000 0.380 375 A N 2.230 125.035 122.820 -0.025 0.000 2.331 375 A HA 0.173 4.492 4.320 -0.000 0.000 0.283 375 A C -0.192 177.496 177.584 0.173 0.000 1.142 375 A CA -0.525 51.655 52.037 0.238 0.000 0.812 375 A CB 0.417 19.744 19.000 0.545 0.000 1.074 375 A HN 0.498 nan 8.150 nan 0.000 0.497 376 D N 2.306 122.816 120.400 0.184 0.000 2.473 376 D HA 0.132 4.772 4.640 -0.000 0.000 0.226 376 D C 1.532 177.952 176.300 0.199 0.000 1.089 376 D CA -0.469 53.621 54.000 0.149 0.000 0.883 376 D CB 0.603 41.465 40.800 0.103 0.000 1.029 376 D HN 0.670 nan 8.370 nan 0.000 0.517 377 R N 3.424 124.064 120.500 0.233 0.000 2.113 377 R HA -0.219 4.121 4.340 -0.000 0.000 0.244 377 R C 0.857 177.340 176.300 0.305 0.000 1.142 377 R CA 1.965 58.247 56.100 0.303 0.000 0.953 377 R CB -0.623 29.897 30.300 0.367 0.000 0.860 377 R HN 0.350 nan 8.270 nan 0.000 0.438 378 D N -0.052 120.535 120.400 0.311 0.000 2.183 378 D HA -0.152 4.488 4.640 -0.000 0.000 0.203 378 D C 1.742 178.124 176.300 0.136 0.000 0.969 378 D CA 0.629 54.802 54.000 0.288 0.000 0.842 378 D CB -0.217 40.733 40.800 0.249 0.000 0.957 378 D HN 0.296 nan 8.370 nan 0.000 0.484 379 Q N 0.709 120.580 119.800 0.117 0.000 2.123 379 Q HA 0.037 4.377 4.340 -0.000 0.000 0.199 379 Q C 2.657 178.692 176.000 0.058 0.000 0.966 379 Q CA 0.431 56.282 55.803 0.080 0.000 0.845 379 Q CB -0.207 28.580 28.738 0.083 0.000 0.907 379 Q HN 0.474 nan 8.270 nan 0.000 0.439 380 I N -0.220 120.393 120.570 0.072 0.000 2.163 380 I HA -0.233 3.937 4.170 -0.000 0.000 0.240 380 I C 2.256 178.343 176.117 -0.050 0.000 1.081 380 I CA 0.772 62.093 61.300 0.035 0.000 1.353 380 I CB -0.329 37.717 38.000 0.077 0.000 1.054 380 I HN -0.039 nan 8.210 nan 0.000 0.407 381 V N 1.112 120.951 119.914 -0.126 0.000 2.287 381 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 381 V C 2.547 178.555 176.094 -0.143 0.000 1.053 381 V CA 2.021 64.165 62.300 -0.260 0.000 1.027 381 V CB -0.730 30.700 31.823 -0.655 0.000 0.646 381 V HN 0.429 nan 8.190 nan 0.000 0.447 382 K N 0.288 120.650 120.400 -0.063 0.000 2.063 382 K HA -0.224 4.096 4.320 -0.000 0.000 0.208 382 K C 2.169 178.757 176.600 -0.020 0.000 1.048 382 K CA 1.754 58.029 56.287 -0.019 0.000 0.928 382 K CB -0.338 32.174 32.500 0.019 0.000 0.713 382 K HN 0.433 nan 8.250 nan 0.000 0.442 383 A N 0.598 123.409 122.820 -0.015 0.000 1.933 383 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 383 A C 2.223 179.795 177.584 -0.020 0.000 1.175 383 A CA 1.591 53.623 52.037 -0.008 0.000 0.628 383 A CB -0.488 18.515 19.000 0.004 0.000 0.814 383 A HN 0.193 nan 8.150 nan 0.000 0.444 384 V N 0.077 119.962 119.914 -0.049 0.000 2.379 384 V HA -0.203 3.917 4.120 -0.000 0.000 0.245 384 V C 2.487 178.554 176.094 -0.046 0.000 1.044 384 V CA 1.694 63.958 62.300 -0.059 0.000 1.036 384 V CB -0.728 31.020 31.823 -0.126 0.000 0.664 384 V HN 0.572 nan 8.190 nan 0.000 0.453 385 L N 0.454 121.641 121.223 -0.061 0.000 2.187 385 L HA -0.197 4.143 4.340 -0.000 0.000 0.213 385 L C 2.647 179.509 176.870 -0.014 0.000 1.100 385 L CA 1.318 56.132 54.840 -0.043 0.000 0.765 385 L CB -0.817 41.213 42.059 -0.048 0.000 0.904 385 L HN 0.390 nan 8.230 nan 0.000 0.437 386 A N 0.367 123.182 122.820 -0.008 0.000 2.084 386 A HA -0.151 4.169 4.320 -0.000 0.000 0.221 386 A C 2.281 179.872 177.584 0.012 0.000 1.161 386 A CA 1.637 53.676 52.037 0.003 0.000 0.653 386 A CB -0.923 18.080 19.000 0.004 0.000 0.802 386 A HN 0.474 nan 8.150 nan 0.000 0.457 387 G N -1.072 107.738 108.800 0.018 0.000 2.744 387 G HA2 0.229 4.188 3.960 -0.000 0.000 0.211 387 G HA3 0.229 4.188 3.960 -0.000 0.000 0.211 387 G C 0.554 175.481 174.900 0.045 0.000 1.143 387 G CA -0.293 44.827 45.100 0.033 0.000 0.788 387 G HN 0.423 nan 8.290 nan 0.000 0.534 388 L N 1.682 122.929 121.223 0.040 0.000 2.530 388 L HA 0.132 4.472 4.340 -0.000 0.000 0.273 388 L C 0.653 177.548 176.870 0.042 0.000 1.141 388 L CA -0.053 54.818 54.840 0.052 0.000 0.905 388 L CB 0.469 42.539 42.059 0.018 0.000 1.202 388 L HN 0.144 nan 8.230 nan 0.000 0.473 389 K N 0.000 120.431 120.400 0.052 0.000 2.780 389 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 389 K CA 0.000 56.310 56.287 0.039 0.000 0.838 389 K CB 0.000 32.521 32.500 0.035 0.000 1.064 389 K HN 0.000 nan 8.250 nan 0.000 0.543