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 1xu3_1_C DATA FIRST_RESID 2 DATA SEQUENCE SMLGERRRGL TDPEMAAVIL 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 0.004 0.000 1.055 2 S CA 0.000 58.203 58.200 0.004 0.000 1.107 2 S CB 0.000 63.203 63.200 0.004 0.000 0.593 3 M N 0.256 119.859 119.600 0.004 0.000 2.175 3 M HA 0.096 4.576 4.480 -0.000 0.000 0.264 3 M C 0.605 176.908 176.300 0.005 0.000 1.063 3 M CA 1.659 56.962 55.300 0.005 0.000 1.119 3 M CB -0.382 32.220 32.600 0.004 0.000 1.377 3 M HN 0.730 nan 8.290 nan 0.000 0.415 4 L N 0.202 121.428 121.223 0.005 0.000 2.529 4 L HA 0.343 4.683 4.340 -0.000 0.000 0.223 4 L C 1.001 177.874 176.870 0.005 0.000 1.113 4 L CA 0.852 55.695 54.840 0.005 0.000 0.861 4 L CB -0.452 41.610 42.059 0.005 0.000 1.012 4 L HN 0.493 nan 8.230 nan 0.000 0.461 5 G N -0.973 107.830 108.800 0.005 0.000 2.781 5 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.683 5 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.683 5 G C 0.418 175.321 174.900 0.005 0.000 1.390 5 G CA 0.170 45.273 45.100 0.005 0.000 0.850 5 G HN 0.209 nan 8.290 nan 0.000 0.557 6 E N 0.174 120.378 120.200 0.005 0.000 2.166 6 E HA 0.234 4.584 4.350 -0.000 0.000 0.192 6 E C 1.621 178.224 176.600 0.005 0.000 0.967 6 E CA 1.481 57.884 56.400 0.005 0.000 0.840 6 E CB -0.009 29.693 29.700 0.005 0.000 0.795 6 E HN 0.979 nan 8.360 nan 0.000 0.470 7 R N 0.751 121.254 120.500 0.005 0.000 2.491 7 R HA 0.278 4.618 4.340 -0.000 0.000 0.283 7 R C -0.478 175.826 176.300 0.006 0.000 1.072 7 R CA -0.281 55.822 56.100 0.006 0.000 1.048 7 R CB 0.403 30.707 30.300 0.006 0.000 0.983 7 R HN 0.197 nan 8.270 nan 0.000 0.450 8 R N 3.573 124.076 120.500 0.006 0.000 2.346 8 R HA 0.325 4.665 4.340 -0.000 0.000 0.311 8 R C -0.438 175.866 176.300 0.006 0.000 0.983 8 R CA -0.687 55.417 56.100 0.006 0.000 0.880 8 R CB 1.695 31.998 30.300 0.005 0.000 1.100 8 R HN 0.524 nan 8.270 nan 0.000 0.453 9 R N 0.873 121.377 120.500 0.007 0.000 2.393 9 R HA 0.190 4.530 4.340 -0.000 0.000 0.310 9 R C 1.174 177.478 176.300 0.007 0.000 0.968 9 R CA -0.384 55.720 56.100 0.007 0.000 0.867 9 R CB 1.626 31.931 30.300 0.008 0.000 1.124 9 R HN 0.887 nan 8.270 nan 0.000 0.450 10 G N 2.316 111.120 108.800 0.007 0.000 2.485 10 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.221 10 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.221 10 G C 1.059 175.964 174.900 0.007 0.000 1.115 10 G CA 0.559 45.663 45.100 0.007 0.000 0.751 10 G HN 0.442 nan 8.290 nan 0.000 0.567 11 L N 1.037 122.264 121.223 0.008 0.000 2.240 11 L HA 0.142 4.482 4.340 -0.000 0.000 0.211 11 L C 2.760 179.635 176.870 0.008 0.000 1.106 11 L CA 2.354 57.199 54.840 0.008 0.000 0.793 11 L CB -0.031 42.034 42.059 0.009 0.000 0.927 11 L HN 0.308 nan 8.230 nan 0.000 0.446 12 T N -5.521 109.037 114.554 0.007 0.000 2.955 12 T HA 0.076 4.425 4.350 -0.000 0.000 0.251 12 T C 0.790 175.494 174.700 0.006 0.000 1.002 12 T CA -0.203 61.901 62.100 0.007 0.000 0.970 12 T CB -0.354 68.519 68.868 0.007 0.000 1.091 12 T HN 0.232 nan 8.240 nan 0.000 0.495 13 D N 3.431 123.835 120.400 0.006 0.000 2.346 13 D HA 0.133 4.772 4.640 -0.000 0.000 0.260 13 D C -1.543 174.760 176.300 0.005 0.000 1.252 13 D CA -1.672 52.332 54.000 0.005 0.000 0.895 13 D CB 1.668 42.472 40.800 0.005 0.000 1.097 13 D HN 0.007 nan 8.370 nan 0.000 0.489 14 P HA -0.232 nan 4.420 nan 0.000 0.218 14 P C 1.163 178.465 177.300 0.004 0.000 1.165 14 P CA 1.385 64.487 63.100 0.004 0.000 0.922 14 P CB 0.213 31.915 31.700 0.004 0.000 0.794 15 E N -1.023 119.179 120.200 0.004 0.000 2.058 15 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 15 E C 1.925 178.527 176.600 0.004 0.000 0.997 15 E CA 1.509 57.911 56.400 0.004 0.000 0.801 15 E CB -0.461 29.241 29.700 0.004 0.000 0.746 15 E HN 0.122 nan 8.360 nan 0.000 0.450 16 M N 0.100 119.703 119.600 0.004 0.000 2.175 16 M HA -0.082 4.398 4.480 -0.000 0.000 0.264 16 M C 2.384 178.686 176.300 0.005 0.000 1.063 16 M CA 1.430 56.733 55.300 0.005 0.000 1.119 16 M CB -0.038 32.565 32.600 0.005 0.000 1.377 16 M HN 0.217 nan 8.290 nan 0.000 0.415 17 A N 0.383 123.206 122.820 0.005 0.000 1.898 17 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 17 A C 2.362 179.949 177.584 0.005 0.000 1.181 17 A CA 1.799 53.839 52.037 0.005 0.000 0.620 17 A CB -0.947 18.056 19.000 0.005 0.000 0.819 17 A HN 0.478 nan 8.150 nan 0.000 0.442 18 A N -0.625 122.197 122.820 0.004 0.000 1.972 18 A HA 0.036 4.356 4.320 -0.000 0.000 0.219 18 A C 2.180 179.766 177.584 0.003 0.000 1.169 18 A CA 1.685 53.724 52.037 0.004 0.000 0.635 18 A CB -0.731 18.271 19.000 0.003 0.000 0.810 18 A HN 0.357 nan 8.150 nan 0.000 0.446 19 V N 0.498 120.414 119.914 0.004 0.000 2.358 19 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 19 V C 2.424 178.520 176.094 0.004 0.000 1.047 19 V CA 1.577 63.879 62.300 0.003 0.000 1.035 19 V CB -0.581 31.244 31.823 0.004 0.000 0.658 19 V HN 0.506 nan 8.190 nan 0.000 0.452 20 I N -0.130 120.442 120.570 0.004 0.000 2.142 20 I HA -0.228 3.942 4.170 -0.000 0.000 0.240 20 I C 2.399 178.518 176.117 0.004 0.000 1.078 20 I CA 1.830 63.133 61.300 0.004 0.000 1.343 20 I CB -1.189 36.814 38.000 0.005 0.000 1.046 20 I HN 0.268 nan 8.210 nan 0.000 0.405 21 L N 0.338 121.563 121.223 0.004 0.000 2.131 21 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 21 L C 2.584 179.456 176.870 0.003 0.000 1.092 21 L CA 1.290 56.132 54.840 0.004 0.000 0.759 21 L CB -0.584 41.477 42.059 0.004 0.000 0.903 21 L HN 0.272 nan 8.230 nan 0.000 0.435 22 K N 0.455 120.856 120.400 0.003 0.000 2.148 22 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 22 K C 1.927 178.529 176.600 0.002 0.000 1.050 22 K CA 1.177 57.466 56.287 0.002 0.000 0.942 22 K CB 0.012 32.514 32.500 0.002 0.000 0.724 22 K HN 0.271 nan 8.250 nan 0.000 0.446 23 A N 0.783 123.604 122.820 0.002 0.000 2.208 23 A HA 0.163 4.483 4.320 -0.000 0.000 0.209 23 A C 0.608 178.193 177.584 0.002 0.000 1.161 23 A CA -0.072 51.966 52.037 0.002 0.000 0.782 23 A CB -0.161 18.841 19.000 0.003 0.000 0.816 23 A HN 0.189 nan 8.150 nan 0.000 0.477 24 L N 2.022 123.246 121.223 0.002 0.000 2.456 24 L HA 0.195 4.535 4.340 -0.000 0.000 0.272 24 L C -1.493 175.377 176.870 0.001 0.000 1.189 24 L CA -1.492 53.350 54.840 0.002 0.000 0.846 24 L CB 0.216 42.277 42.059 0.003 0.000 1.111 24 L HN 0.263 nan 8.230 nan 0.000 0.475 25 P HA 0.145 nan 4.420 nan 0.000 0.274 25 P C 0.269 177.569 177.300 -0.000 0.000 1.256 25 P CA -0.241 62.858 63.100 -0.000 0.000 0.795 25 P CB 0.712 32.411 31.700 -0.001 0.000 1.038 26 E N -0.037 120.162 120.200 -0.001 0.000 2.208 26 E HA 0.238 4.588 4.350 -0.000 0.000 0.193 26 E C 1.053 177.652 176.600 -0.001 0.000 0.988 26 E CA 1.167 57.566 56.400 -0.001 0.000 0.828 26 E CB -0.158 29.541 29.700 -0.001 0.000 0.763 26 E HN 0.892 nan 8.360 nan 0.000 0.478 27 A N -0.719 122.099 122.820 -0.002 0.000 2.602 27 A HA 0.634 4.954 4.320 -0.000 0.000 0.290 27 A C -2.875 174.706 177.584 -0.004 0.000 1.114 27 A CA -1.149 50.886 52.037 -0.003 0.000 0.683 27 A CB 0.626 19.623 19.000 -0.005 0.000 1.281 27 A HN 0.097 nan 8.150 nan 0.000 0.416 28 P HA 0.216 nan 4.420 nan 0.000 0.267 28 P C 0.399 177.693 177.300 -0.010 0.000 1.200 28 P CA -0.080 63.016 63.100 -0.007 0.000 0.772 28 P CB 0.349 32.044 31.700 -0.009 0.000 0.855 29 L N 0.709 121.926 121.223 -0.010 0.000 2.610 29 L HA 0.086 4.426 4.340 -0.000 0.000 0.232 29 L C 0.632 177.490 176.870 -0.019 0.000 1.149 29 L CA 1.003 55.836 54.840 -0.012 0.000 0.872 29 L CB -0.332 41.722 42.059 -0.009 0.000 0.992 29 L HN 0.465 nan 8.230 nan 0.000 0.447 30 D N -1.657 118.728 120.400 -0.025 0.000 2.787 30 D HA 0.144 4.784 4.640 -0.000 0.000 0.215 30 D C 0.271 176.546 176.300 -0.042 0.000 1.246 30 D CA -0.085 53.892 54.000 -0.039 0.000 0.798 30 D CB 1.942 42.712 40.800 -0.049 0.000 1.649 30 D HN -0.074 nan 8.370 nan 0.000 0.507 31 G N 1.869 110.639 108.800 -0.050 0.000 3.042 31 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.212 31 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.212 31 G C 0.719 175.582 174.900 -0.061 0.000 1.166 31 G CA -0.152 44.921 45.100 -0.045 0.000 0.767 31 G HN 0.333 nan 8.290 nan 0.000 0.546 32 N N 1.696 120.336 118.700 -0.099 0.000 2.605 32 N HA 0.029 4.769 4.740 -0.000 0.000 0.258 32 N C 0.749 176.202 175.510 -0.094 0.000 1.156 32 N CA -0.389 52.572 53.050 -0.148 0.000 1.008 32 N CB -0.517 37.783 38.487 -0.312 0.000 1.354 32 N HN 0.509 nan 8.380 nan 0.000 0.509 33 N N 0.132 118.808 118.700 -0.041 0.000 2.327 33 N HA 0.052 4.792 4.740 -0.000 0.000 0.231 33 N C -0.301 175.224 175.510 0.025 0.000 1.130 33 N CA -0.480 52.567 53.050 -0.004 0.000 0.845 33 N CB 0.140 38.627 38.487 -0.000 0.000 1.073 33 N HN 0.188 nan 8.380 nan 0.000 0.496 34 K N 1.533 121.960 120.400 0.045 0.000 2.354 34 K HA 0.212 4.532 4.320 -0.000 0.000 0.257 34 K C -0.080 176.634 176.600 0.189 0.000 1.062 34 K CA -0.717 55.626 56.287 0.094 0.000 0.971 34 K CB 0.680 33.238 32.500 0.096 0.000 1.305 34 K HN 0.301 nan 8.250 nan 0.000 0.449 35 M N 1.975 121.650 119.600 0.125 0.000 2.252 35 M HA 0.286 4.766 4.480 -0.000 0.000 0.348 35 M C 1.134 177.466 176.300 0.055 0.000 1.334 35 M CA 2.318 57.697 55.300 0.132 0.000 1.071 35 M CB -0.449 32.184 32.600 0.055 0.000 1.763 35 M HN 1.401 nan 8.290 nan 0.000 0.452 36 G N 5.450 114.257 108.800 0.011 0.000 2.143 36 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.249 36 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.249 36 G C 0.128 174.770 174.900 -0.431 0.000 0.981 36 G CA 0.747 45.623 45.100 -0.372 0.000 0.665 36 G HN 1.028 nan 8.290 nan 0.000 0.528 37 Y N -0.245 120.019 120.300 -0.060 0.000 2.298 37 Y HA -0.002 4.548 4.550 -0.000 0.000 0.287 37 Y C 2.155 178.054 175.900 -0.001 0.000 1.164 37 Y CA 1.606 59.703 58.100 -0.006 0.000 1.229 37 Y CB -0.905 37.599 38.460 0.075 0.000 0.977 37 Y HN 0.640 nan 8.280 nan 0.000 0.538 38 F N -0.301 119.210 119.950 -0.730 0.000 2.811 38 F HA 0.381 4.908 4.527 -0.000 0.000 0.301 38 F C 0.157 175.848 175.800 -0.182 0.000 1.151 38 F CA -1.056 56.672 58.000 -0.454 0.000 1.412 38 F CB -0.954 37.654 39.000 -0.655 0.000 1.113 38 F HN -0.173 nan 8.300 nan 0.000 0.579 39 V N 1.640 121.158 119.914 -0.660 0.000 2.614 39 V HA 0.074 4.194 4.120 -0.000 0.000 0.291 39 V C 0.537 176.531 176.094 -0.167 0.000 1.049 39 V CA -0.473 61.606 62.300 -0.368 0.000 1.038 39 V CB 0.997 32.560 31.823 -0.434 0.000 0.980 39 V HN 0.245 nan 8.190 nan 0.000 0.481 40 T N 7.714 122.214 114.554 -0.089 0.000 2.751 40 T HA 0.221 4.570 4.350 -0.000 0.000 0.290 40 T C -2.208 172.425 174.700 -0.112 0.000 0.919 40 T CA -0.527 61.532 62.100 -0.068 0.000 1.136 40 T CB 0.441 69.286 68.868 -0.039 0.000 0.875 40 T HN 0.520 nan 8.240 nan 0.000 0.532 41 P HA 0.255 nan 4.420 nan 0.000 0.271 41 P C 0.652 177.842 177.300 -0.184 0.000 1.216 41 P CA -0.536 62.505 63.100 -0.097 0.000 0.771 41 P CB 0.822 32.512 31.700 -0.016 0.000 0.864 42 R N 3.472 123.750 120.500 -0.370 0.000 2.075 42 R HA 0.052 4.392 4.340 -0.000 0.000 0.226 42 R C 0.349 176.256 176.300 -0.656 0.000 1.114 42 R CA 1.377 57.058 56.100 -0.699 0.000 0.972 42 R CB -0.142 29.320 30.300 -1.398 0.000 0.869 42 R HN 0.504 nan 8.270 nan 0.000 0.437 43 W N -0.382 120.933 121.300 0.025 0.000 2.901 43 W HA 0.357 5.017 4.660 -0.000 0.000 0.436 43 W C 1.773 178.305 176.519 0.022 0.000 1.613 43 W CA -0.258 57.103 57.345 0.027 0.000 1.538 43 W CB -0.389 29.091 29.460 0.034 0.000 1.983 43 W HN 0.050 nan 8.180 nan 0.000 0.692 44 K N 0.777 121.347 120.400 0.283 0.000 2.000 44 K HA -0.093 4.227 4.320 -0.000 0.000 0.218 44 K C 1.284 177.961 176.600 0.128 0.000 1.053 44 K CA 2.494 58.875 56.287 0.156 0.000 0.946 44 K CB -1.230 31.346 32.500 0.126 0.000 0.723 44 K HN 0.513 nan 8.250 nan 0.000 0.446 45 R N -0.717 119.872 120.500 0.148 0.000 2.778 45 R HA 0.735 5.075 4.340 -0.000 0.000 0.277 45 R C -0.226 176.157 176.300 0.138 0.000 0.977 45 R CA -0.320 55.847 56.100 0.112 0.000 0.950 45 R CB 0.549 30.900 30.300 0.085 0.000 1.165 45 R HN 0.730 nan 8.270 nan 0.000 0.474 46 L N 1.765 123.042 121.223 0.090 0.000 2.525 46 L HA 0.305 4.645 4.340 -0.000 0.000 0.278 46 L C 0.873 177.805 176.870 0.103 0.000 1.218 46 L CA 0.922 55.807 54.840 0.075 0.000 0.878 46 L CB 0.959 43.026 42.059 0.012 0.000 1.127 46 L HN 0.986 nan 8.230 nan 0.000 0.492 47 T N 0.165 114.808 114.554 0.149 0.000 2.943 47 T HA 0.291 4.640 4.350 -0.000 0.000 0.284 47 T C 0.791 175.527 174.700 0.059 0.000 1.015 47 T CA -0.324 61.870 62.100 0.155 0.000 1.042 47 T CB 1.169 70.218 68.868 0.301 0.000 1.055 47 T HN 0.755 nan 8.240 nan 0.000 0.500 48 E N 0.089 120.312 120.200 0.040 0.000 2.118 48 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 48 E C 1.494 177.958 176.600 -0.227 0.000 0.992 48 E CA 1.156 57.498 56.400 -0.097 0.000 0.804 48 E CB -0.266 29.410 29.700 -0.041 0.000 0.741 48 E HN 0.790 nan 8.360 nan 0.000 0.458 49 Y N 1.448 121.660 120.300 -0.148 0.000 2.165 49 Y HA -0.206 4.344 4.550 -0.000 0.000 0.286 49 Y C 1.696 177.537 175.900 -0.098 0.000 1.155 49 Y CA 2.153 60.190 58.100 -0.104 0.000 1.164 49 Y CB -0.195 38.368 38.460 0.171 0.000 0.978 49 Y HN 0.056 nan 8.280 nan 0.000 0.513 50 E N 0.228 120.238 120.200 -0.316 0.000 2.046 50 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 50 E C 2.456 178.836 176.600 -0.365 0.000 0.982 50 E CA 0.939 57.077 56.400 -0.437 0.000 0.800 50 E CB -0.388 29.196 29.700 -0.193 0.000 0.756 50 E HN 0.550 nan 8.360 nan 0.000 0.449 51 A N 1.320 123.981 122.820 -0.266 0.000 1.883 51 A HA -0.179 4.140 4.320 -0.000 0.000 0.217 51 A C 2.157 179.585 177.584 -0.260 0.000 1.186 51 A CA 1.271 53.162 52.037 -0.243 0.000 0.624 51 A CB -0.704 18.191 19.000 -0.175 0.000 0.822 51 A HN 0.155 nan 8.150 nan 0.000 0.444 52 L N -1.023 120.002 121.223 -0.332 0.000 2.478 52 L HA -0.037 4.303 4.340 -0.000 0.000 0.223 52 L C 2.100 178.819 176.870 -0.252 0.000 1.140 52 L CA 1.223 55.868 54.840 -0.325 0.000 0.842 52 L CB -0.275 41.455 42.059 -0.549 0.000 0.953 52 L HN 0.386 nan 8.230 nan 0.000 0.452 53 T N -1.961 112.408 114.554 -0.308 0.000 3.114 53 T HA 0.122 4.472 4.350 -0.000 0.000 0.240 53 T C 0.721 175.273 174.700 -0.247 0.000 0.983 53 T CA -0.185 61.755 62.100 -0.267 0.000 1.151 53 T CB 0.283 68.928 68.868 -0.371 0.000 0.974 53 T HN -0.161 nan 8.240 nan 0.000 0.442 54 V N 3.495 123.200 119.914 -0.348 0.000 2.509 54 V HA 0.027 4.147 4.120 -0.000 0.000 0.297 54 V C 0.277 176.139 176.094 -0.387 0.000 1.014 54 V CA 0.473 62.509 62.300 -0.441 0.000 1.127 54 V CB -1.162 30.282 31.823 -0.631 0.000 0.925 54 V HN 0.672 nan 8.190 nan 0.000 0.480 55 Y N 1.289 121.482 120.300 -0.178 0.000 4.943 55 Y HA -0.288 4.261 4.550 -0.000 0.000 0.258 55 Y C 1.676 177.532 175.900 -0.073 0.000 0.930 55 Y CA 0.587 58.529 58.100 -0.265 0.000 1.902 55 Y CB -2.221 36.077 38.460 -0.270 0.000 1.386 55 Y HN 0.663 nan 8.280 nan 0.000 0.558 56 A N 0.023 122.882 122.820 0.065 0.000 1.972 56 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 56 A C 1.382 179.004 177.584 0.063 0.000 1.169 56 A CA 1.358 53.420 52.037 0.042 0.000 0.635 56 A CB -0.233 18.760 19.000 -0.012 0.000 0.810 56 A HN 0.530 nan 8.150 nan 0.000 0.446 57 Q N 1.033 120.878 119.800 0.076 0.000 2.296 57 Q HA 0.163 4.503 4.340 -0.000 0.000 0.263 57 Q C -2.121 173.973 176.000 0.157 0.000 1.026 57 Q CA -1.909 53.900 55.803 0.010 0.000 0.912 57 Q CB 0.759 29.372 28.738 -0.209 0.000 1.198 57 Q HN 0.252 nan 8.270 nan 0.000 0.407 58 P HA -0.024 nan 4.420 nan 0.000 0.262 58 P C -0.979 176.484 177.300 0.272 0.000 1.647 58 P CA -0.008 63.236 63.100 0.240 0.000 0.865 58 P CB -0.098 31.782 31.700 0.299 0.000 1.834 59 N N 0.995 119.835 118.700 0.234 0.000 2.518 59 N HA 0.255 4.995 4.740 -0.000 0.000 0.266 59 N C 0.585 176.014 175.510 -0.134 0.000 1.196 59 N CA 0.019 53.127 53.050 0.097 0.000 0.947 59 N CB 0.796 39.385 38.487 0.171 0.000 1.098 59 N HN 0.203 nan 8.380 nan 0.000 0.450 60 A N 0.900 123.442 122.820 -0.463 0.000 2.272 60 A HA 0.171 4.491 4.320 -0.000 0.000 0.275 60 A C 0.898 178.328 177.584 -0.255 0.000 1.096 60 A CA -0.448 51.360 52.037 -0.382 0.000 0.822 60 A CB 0.206 18.924 19.000 -0.470 0.000 1.088 60 A HN 0.743 nan 8.150 nan 0.000 0.495 61 D N -0.159 120.233 120.400 -0.013 0.000 2.309 61 D HA -0.208 4.432 4.640 -0.000 0.000 0.212 61 D C 1.310 177.700 176.300 0.150 0.000 0.968 61 D CA 1.438 55.491 54.000 0.088 0.000 0.882 61 D CB -0.459 40.425 40.800 0.141 0.000 0.918 61 D HN 0.801 nan 8.370 nan 0.000 0.503 62 W N 0.316 121.671 121.300 0.091 0.000 3.077 62 W HA 0.292 4.952 4.660 -0.000 0.000 0.245 62 W C -0.643 175.967 176.519 0.153 0.000 1.316 62 W CA -0.684 56.723 57.345 0.103 0.000 1.537 62 W CB -0.607 28.895 29.460 0.071 0.000 1.131 62 W HN -0.168 nan 8.180 nan 0.000 0.695 63 I N 1.575 122.123 120.570 -0.037 0.000 2.420 63 I HA 0.352 4.522 4.170 -0.000 0.000 0.282 63 I C 0.631 176.870 176.117 0.203 0.000 1.019 63 I CA -1.154 60.183 61.300 0.060 0.000 1.130 63 I CB 1.283 39.196 38.000 -0.145 0.000 1.262 63 I HN 0.005 nan 8.210 nan 0.000 0.454 64 A N 4.916 127.902 122.820 0.278 0.000 2.589 64 A HA 0.299 4.618 4.320 -0.000 0.000 0.265 64 A C 1.543 179.303 177.584 0.295 0.000 0.973 64 A CA 1.321 53.491 52.037 0.222 0.000 0.902 64 A CB -0.909 18.125 19.000 0.057 0.000 0.846 64 A HN 1.585 nan 8.150 nan 0.000 0.489 65 G N 1.750 110.723 108.800 0.288 0.000 2.213 65 G HA2 0.041 4.000 3.960 -0.000 0.000 0.236 65 G HA3 0.041 4.000 3.960 -0.000 0.000 0.236 65 G C 1.083 176.261 174.900 0.463 0.000 0.991 65 G CA 0.401 45.755 45.100 0.423 0.000 0.629 65 G HN 2.204 nan 8.290 nan 0.000 0.517 66 G N -0.333 108.706 108.800 0.398 0.000 2.491 66 G HA2 0.510 4.470 3.960 -0.000 0.000 0.242 66 G HA3 0.510 4.470 3.960 -0.000 0.000 0.242 66 G C 1.001 175.928 174.900 0.045 0.000 1.266 66 G CA -0.041 45.211 45.100 0.253 0.000 0.844 66 G HN 0.630 nan 8.290 nan 0.000 0.571 67 L N 0.528 121.702 121.223 -0.081 0.000 2.664 67 L HA 0.210 4.550 4.340 -0.000 0.000 0.233 67 L C 0.908 177.734 176.870 -0.073 0.000 1.113 67 L CA -0.224 54.528 54.840 -0.146 0.000 0.896 67 L CB 0.000 41.844 42.059 -0.359 0.000 1.163 67 L HN 0.419 nan 8.230 nan 0.000 0.497 68 D N 0.225 120.583 120.400 -0.070 0.000 2.478 68 D HA 0.177 4.817 4.640 -0.000 0.000 0.274 68 D C -0.808 175.517 176.300 0.040 0.000 1.234 68 D CA -0.196 53.754 54.000 -0.084 0.000 1.069 68 D CB 1.278 41.957 40.800 -0.202 0.000 1.113 68 D HN 0.016 nan 8.370 nan 0.000 0.571 69 W N -1.253 120.017 121.300 -0.051 0.000 3.083 69 W HA 0.504 5.164 4.660 -0.000 0.000 0.333 69 W C -0.265 176.268 176.519 0.023 0.000 1.217 69 W CA -0.812 56.539 57.345 0.011 0.000 1.170 69 W CB 0.168 29.631 29.460 0.006 0.000 1.437 69 W HN 0.774 nan 8.180 nan 0.000 0.557 70 G N 1.500 110.533 108.800 0.388 0.000 2.746 70 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.685 70 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.685 70 G C -0.969 173.997 174.900 0.109 0.000 1.350 70 G CA -0.220 44.995 45.100 0.191 0.000 0.837 70 G HN 0.826 nan 8.290 nan 0.000 0.564 71 D N -0.750 119.662 120.400 0.020 0.000 2.398 71 D HA 0.474 5.114 4.640 -0.000 0.000 0.247 71 D C 0.641 176.909 176.300 -0.054 0.000 1.227 71 D CA -0.349 53.651 54.000 -0.001 0.000 0.980 71 D CB 0.374 41.163 40.800 -0.019 0.000 1.106 71 D HN 0.429 nan 8.370 nan 0.000 0.493 72 W N -0.638 120.807 121.300 0.242 0.000 2.129 72 W HA 0.116 4.776 4.660 -0.000 0.000 0.349 72 W C 2.048 178.595 176.519 0.047 0.000 1.279 72 W CA -0.147 57.278 57.345 0.135 0.000 1.306 72 W CB 0.420 29.965 29.460 0.141 0.000 1.140 72 W HN 0.386 nan 8.180 nan 0.000 0.613 73 T N -1.960 112.761 114.554 0.279 0.000 2.896 73 T HA -0.111 4.239 4.350 -0.000 0.000 0.263 73 T C 0.445 175.198 174.700 0.089 0.000 1.050 73 T CA 0.732 62.906 62.100 0.123 0.000 1.140 73 T CB 0.025 68.937 68.868 0.074 0.000 0.877 73 T HN 0.471 nan 8.240 nan 0.000 0.457 74 Q N 0.327 120.179 119.800 0.087 0.000 2.274 74 Q HA 0.458 4.798 4.340 -0.000 0.000 0.268 74 Q C -1.515 174.479 176.000 -0.010 0.000 1.015 74 Q CA -0.801 55.004 55.803 0.003 0.000 0.775 74 Q CB 1.666 30.365 28.738 -0.066 0.000 1.256 74 Q HN 0.284 nan 8.270 nan 0.000 0.442 75 K N 1.982 122.393 120.400 0.018 0.000 2.303 75 K HA 0.473 4.793 4.320 -0.000 0.000 0.233 75 K C -0.667 175.953 176.600 0.033 0.000 1.046 75 K CA -0.767 55.569 56.287 0.081 0.000 0.895 75 K CB 0.868 33.478 32.500 0.183 0.000 1.220 75 K HN 0.327 nan 8.250 nan 0.000 0.470 76 F N 1.193 121.117 119.950 -0.044 0.000 2.444 76 F HA 0.074 4.600 4.527 -0.000 0.000 0.331 76 F C 1.388 177.188 175.800 0.000 0.000 1.167 76 F CA -0.091 57.901 58.000 -0.012 0.000 1.262 76 F CB 0.219 39.225 39.000 0.009 0.000 1.196 76 F HN 0.255 nan 8.300 nan 0.000 0.583 77 H N 0.976 120.154 119.070 0.180 0.000 3.001 77 H HA 0.152 4.708 4.556 -0.000 0.000 0.334 77 H C 1.182 176.575 175.328 0.108 0.000 1.034 77 H CA 1.515 57.626 56.048 0.103 0.000 1.420 77 H CB 0.335 30.141 29.762 0.073 0.000 1.405 77 H HN 0.869 nan 8.280 nan 0.000 0.593 78 G N 1.858 110.751 108.800 0.155 0.000 2.308 78 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.221 78 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.221 78 G C 0.988 175.933 174.900 0.076 0.000 1.032 78 G CA 0.352 45.514 45.100 0.103 0.000 0.623 78 G HN 1.343 nan 8.290 nan 0.000 0.506 79 G N -0.698 108.161 108.800 0.098 0.000 2.255 79 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.196 79 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.196 79 G C 0.300 175.271 174.900 0.117 0.000 0.998 79 G CA 0.992 46.146 45.100 0.089 0.000 0.656 79 G HN 0.917 nan 8.290 nan 0.000 0.490 80 R N 2.172 122.730 120.500 0.097 0.000 2.537 80 R HA 0.195 4.535 4.340 -0.000 0.000 0.281 80 R C -1.962 174.453 176.300 0.193 0.000 0.988 80 R CA -0.274 55.845 56.100 0.031 0.000 1.077 80 R CB 0.295 30.423 30.300 -0.287 0.000 0.932 80 R HN 0.226 nan 8.270 nan 0.000 0.409 81 P HA 0.034 nan 4.420 nan 0.000 0.275 81 P C -0.010 177.374 177.300 0.139 0.000 1.228 81 P CA -0.146 63.183 63.100 0.383 0.000 0.786 81 P CB 1.053 33.151 31.700 0.664 0.000 0.927 82 S N 0.934 116.451 115.700 -0.306 0.000 2.365 82 S HA -0.104 4.366 4.470 -0.000 0.000 0.225 82 S C 0.490 174.618 174.600 -0.786 0.000 1.039 82 S CA 1.166 58.896 58.200 -0.784 0.000 1.033 82 S CB -0.319 61.895 63.200 -1.643 0.000 0.887 82 S HN 0.565 nan 8.310 nan 0.000 0.447 83 W N -0.187 120.879 121.300 -0.389 0.000 3.032 83 W HA 0.621 5.281 4.660 -0.000 0.000 0.335 83 W C 0.108 176.751 176.519 0.207 0.000 1.154 83 W CA -0.838 56.441 57.345 -0.111 0.000 1.204 83 W CB 1.569 30.927 29.460 -0.170 0.000 1.416 83 W HN 0.211 nan 8.180 nan 0.000 0.521 84 G N 1.207 110.242 108.800 0.391 0.000 2.601 84 G HA2 0.093 4.053 3.960 -0.000 0.000 0.291 84 G HA3 0.093 4.053 3.960 -0.000 0.000 0.291 84 G C 0.150 175.244 174.900 0.323 0.000 1.456 84 G CA -0.661 44.699 45.100 0.434 0.000 0.804 84 G HN 0.358 nan 8.290 nan 0.000 0.499 85 N N 0.359 119.276 118.700 0.362 0.000 2.205 85 N HA -0.137 4.603 4.740 -0.000 0.000 0.186 85 N C 1.946 177.620 175.510 0.273 0.000 1.015 85 N CA 1.626 54.867 53.050 0.319 0.000 0.862 85 N CB 0.028 38.705 38.487 0.317 0.000 0.986 85 N HN 0.891 nan 8.380 nan 0.000 0.429 86 E N 0.795 121.144 120.200 0.249 0.000 2.455 86 E HA -0.123 4.227 4.350 -0.000 0.000 0.202 86 E C 1.074 177.790 176.600 0.193 0.000 1.045 86 E CA 1.248 57.763 56.400 0.192 0.000 0.872 86 E CB -0.509 29.283 29.700 0.154 0.000 0.792 86 E HN 0.371 nan 8.360 nan 0.000 0.542 87 T N -2.568 112.136 114.554 0.249 0.000 3.129 87 T HA 0.060 4.410 4.350 -0.000 0.000 0.251 87 T C 0.520 175.407 174.700 0.312 0.000 1.117 87 T CA 0.375 62.654 62.100 0.299 0.000 1.034 87 T CB 0.626 69.709 68.868 0.358 0.000 0.968 87 T HN 0.096 nan 8.240 nan 0.000 0.526 88 T N -0.165 114.524 114.554 0.225 0.000 2.889 88 T HA 0.311 4.661 4.350 -0.000 0.000 0.315 88 T C -0.141 174.672 174.700 0.188 0.000 1.291 88 T CA -0.605 61.547 62.100 0.088 0.000 1.028 88 T CB 1.924 70.635 68.868 -0.261 0.000 1.235 88 T HN -0.091 nan 8.240 nan 0.000 0.491 89 E N 1.801 122.143 120.200 0.237 0.000 2.216 89 E HA 0.137 4.487 4.350 -0.000 0.000 0.192 89 E C 0.725 177.478 176.600 0.255 0.000 0.988 89 E CA 0.329 56.877 56.400 0.247 0.000 0.834 89 E CB 0.057 29.898 29.700 0.235 0.000 0.772 89 E HN 0.560 nan 8.360 nan 0.000 0.479 90 L N 2.002 123.346 121.223 0.202 0.000 2.461 90 L HA 0.104 4.444 4.340 -0.000 0.000 0.272 90 L C 0.752 177.747 176.870 0.208 0.000 1.197 90 L CA 0.222 55.176 54.840 0.189 0.000 0.836 90 L CB 0.277 42.437 42.059 0.168 0.000 1.105 90 L HN -0.168 nan 8.230 nan 0.000 0.477 91 R N 0.809 121.305 120.500 -0.007 0.000 2.795 91 R HA 0.696 5.036 4.340 -0.000 0.000 0.275 91 R C -0.664 175.217 176.300 -0.699 0.000 0.981 91 R CA -0.598 55.213 56.100 -0.482 0.000 0.917 91 R CB 2.208 31.890 30.300 -1.030 0.000 1.202 91 R HN 0.660 nan 8.270 nan 0.000 0.469 92 T N -1.265 112.786 114.554 -0.839 0.000 2.769 92 T HA 0.217 4.567 4.350 -0.000 0.000 0.306 92 T C 0.553 175.128 174.700 -0.210 0.000 1.400 92 T CA -0.336 61.470 62.100 -0.490 0.000 1.007 92 T CB 1.278 69.635 68.868 -0.853 0.000 1.392 92 T HN 0.295 nan 8.240 nan 0.000 0.500 93 V N -0.640 119.286 119.914 0.020 0.000 3.235 93 V HA 0.424 4.544 4.120 -0.000 0.000 0.259 93 V C 0.337 176.437 176.094 0.011 0.000 1.133 93 V CA 1.117 63.471 62.300 0.091 0.000 1.128 93 V CB -0.208 31.674 31.823 0.097 0.000 0.757 93 V HN 0.764 nan 8.190 nan 0.000 0.469 94 D N -1.609 118.734 120.400 -0.096 0.000 2.484 94 D HA 0.162 4.802 4.640 -0.000 0.000 0.206 94 D C -0.372 175.886 176.300 -0.069 0.000 1.322 94 D CA -0.526 53.481 54.000 0.012 0.000 0.913 94 D CB 0.567 41.431 40.800 0.107 0.000 1.559 94 D HN 0.167 nan 8.370 nan 0.000 0.565 95 W N 2.346 123.638 121.300 -0.014 0.000 2.611 95 W HA 0.064 4.724 4.660 -0.000 0.000 0.251 95 W C 1.390 177.709 176.519 -0.334 0.000 1.265 95 W CA -0.035 57.188 57.345 -0.203 0.000 1.295 95 W CB 0.033 29.280 29.460 -0.355 0.000 1.129 95 W HN 0.376 nan 8.180 nan 0.000 0.630 96 F N 0.051 120.063 119.950 0.104 0.000 2.732 96 F HA 0.164 4.690 4.527 -0.000 0.000 0.303 96 F C 2.180 177.924 175.800 -0.093 0.000 1.110 96 F CA 0.867 58.829 58.000 -0.063 0.000 1.355 96 F CB -1.027 37.816 39.000 -0.262 0.000 1.081 96 F HN -0.159 nan 8.300 nan 0.000 0.565 97 K N 0.004 120.465 120.400 0.102 0.000 2.155 97 K HA -0.117 4.203 4.320 -0.000 0.000 0.203 97 K C 0.905 177.525 176.600 0.033 0.000 1.052 97 K CA 0.882 57.188 56.287 0.032 0.000 0.948 97 K CB -1.248 31.260 32.500 0.014 0.000 0.728 97 K HN 0.521 nan 8.250 nan 0.000 0.448 98 H N 0.839 119.903 119.070 -0.009 0.000 3.016 98 H HA 0.075 4.630 4.556 -0.000 0.000 0.345 98 H C -0.685 174.665 175.328 0.037 0.000 1.066 98 H CA 0.351 56.407 56.048 0.013 0.000 1.390 98 H CB 0.449 30.228 29.762 0.029 0.000 1.344 98 H HN 0.196 nan 8.280 nan 0.000 0.605 99 R N 3.291 123.425 120.500 -0.609 0.000 2.522 99 R HA 0.053 4.393 4.340 -0.000 0.000 0.283 99 R C -1.300 174.812 176.300 -0.312 0.000 1.074 99 R CA -0.862 55.050 56.100 -0.314 0.000 0.925 99 R CB 1.362 31.581 30.300 -0.134 0.000 1.205 99 R HN 0.737 nan 8.270 nan 0.000 0.436 100 D N 4.112 124.438 120.400 -0.124 0.000 2.358 100 D HA 0.132 4.772 4.640 -0.000 0.000 0.258 100 D C -1.485 174.858 176.300 0.071 0.000 1.223 100 D CA -1.919 52.075 54.000 -0.010 0.000 0.886 100 D CB 1.355 42.120 40.800 -0.058 0.000 1.120 100 D HN 0.106 nan 8.370 nan 0.000 0.482 101 P HA -0.092 nan 4.420 nan 0.000 0.221 101 P C 1.159 178.452 177.300 -0.012 0.000 1.145 101 P CA 0.909 64.121 63.100 0.187 0.000 0.795 101 P CB 0.180 31.983 31.700 0.172 0.000 0.775 102 L N -1.680 119.521 121.223 -0.035 0.000 2.591 102 L HA 0.144 4.483 4.340 -0.000 0.000 0.228 102 L C 0.560 177.306 176.870 -0.207 0.000 1.133 102 L CA 0.038 54.824 54.840 -0.090 0.000 0.880 102 L CB -0.581 41.473 42.059 -0.010 0.000 1.033 102 L HN -0.087 nan 8.230 nan 0.000 0.450 103 R N 0.677 120.937 120.500 -0.400 0.000 3.416 103 R HA -0.187 4.153 4.340 -0.000 0.000 0.263 103 R C -0.318 175.635 176.300 -0.579 0.000 1.053 103 R CA 0.383 55.953 56.100 -0.883 0.000 0.705 103 R CB -1.855 28.215 30.300 -0.384 0.000 1.124 103 R HN 0.409 nan 8.270 nan 0.000 0.444 104 R N 1.780 122.076 120.500 -0.341 0.000 2.210 104 R HA 0.156 4.496 4.340 -0.000 0.000 0.338 104 R C 0.579 177.141 176.300 0.436 0.000 1.062 104 R CA -0.275 55.871 56.100 0.077 0.000 0.902 104 R CB 0.446 30.837 30.300 0.153 0.000 1.050 104 R HN 0.282 nan 8.270 nan 0.000 0.461 105 W N 2.356 123.849 121.300 0.321 0.000 2.492 105 W HA 0.244 4.903 4.660 -0.000 0.000 0.373 105 W C 1.178 177.932 176.519 0.391 0.000 1.323 105 W CA -0.963 56.625 57.345 0.405 0.000 1.406 105 W CB -0.360 29.306 29.460 0.344 0.000 1.398 105 W HN 0.489 nan 8.180 nan 0.000 0.671 106 H N 1.017 120.344 119.070 0.428 0.000 2.289 106 H HA -0.226 4.330 4.556 -0.000 0.000 0.294 106 H C 2.138 177.344 175.328 -0.204 0.000 1.095 106 H CA 3.483 59.637 56.048 0.177 0.000 1.256 106 H CB -0.495 29.398 29.762 0.219 0.000 1.359 106 H HN 0.538 nan 8.280 nan 0.000 0.487 107 A N 1.167 123.702 122.820 -0.475 0.000 1.873 107 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 107 A C -0.079 177.186 177.584 -0.533 0.000 1.193 107 A CA 1.984 53.676 52.037 -0.574 0.000 0.629 107 A CB -1.502 16.941 19.000 -0.928 0.000 0.826 107 A HN 0.432 nan 8.150 nan 0.000 0.447 108 P HA -0.157 nan 4.420 nan 0.000 0.217 108 P C 1.434 178.562 177.300 -0.286 0.000 1.150 108 P CA 1.210 64.075 63.100 -0.391 0.000 0.832 108 P CB -0.176 31.320 31.700 -0.340 0.000 0.787 109 Y N 1.269 121.291 120.300 -0.463 0.000 2.070 109 Y HA -0.217 4.333 4.550 -0.000 0.000 0.280 109 Y C 2.064 177.680 175.900 -0.474 0.000 1.148 109 Y CA 1.711 59.466 58.100 -0.574 0.000 1.125 109 Y CB -1.149 36.670 38.460 -1.069 0.000 0.975 109 Y HN -0.185 nan 8.280 nan 0.000 0.492 110 V N -0.761 118.830 119.914 -0.539 0.000 2.626 110 V HA -0.169 3.951 4.120 -0.000 0.000 0.252 110 V C 2.247 178.169 176.094 -0.287 0.000 1.067 110 V CA 2.066 64.100 62.300 -0.443 0.000 1.081 110 V CB -0.936 30.727 31.823 -0.266 0.000 0.686 110 V HN 0.391 nan 8.190 nan 0.000 0.468 111 K N 0.641 120.891 120.400 -0.250 0.000 2.002 111 K HA -0.225 4.095 4.320 -0.000 0.000 0.209 111 K C 1.876 178.386 176.600 -0.150 0.000 1.048 111 K CA 2.230 58.419 56.287 -0.163 0.000 0.930 111 K CB -0.306 32.102 32.500 -0.155 0.000 0.714 111 K HN 0.506 nan 8.250 nan 0.000 0.438 112 D N 0.498 120.780 120.400 -0.197 0.000 2.117 112 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 112 D C 1.770 177.983 176.300 -0.145 0.000 0.987 112 D CA 1.126 55.035 54.000 -0.152 0.000 0.829 112 D CB -0.059 40.646 40.800 -0.159 0.000 0.961 112 D HN 0.248 nan 8.370 nan 0.000 0.460 113 K N 0.479 120.711 120.400 -0.280 0.000 2.097 113 K HA -0.070 4.250 4.320 -0.000 0.000 0.206 113 K C 1.973 178.547 176.600 -0.043 0.000 1.049 113 K CA 1.146 57.298 56.287 -0.225 0.000 0.933 113 K CB -0.026 32.205 32.500 -0.449 0.000 0.717 113 K HN 0.047 nan 8.250 nan 0.000 0.442 114 A N 1.448 124.244 122.820 -0.040 0.000 1.902 114 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 114 A C 1.805 179.470 177.584 0.134 0.000 1.181 114 A CA 1.731 53.823 52.037 0.092 0.000 0.623 114 A CB -0.475 18.551 19.000 0.043 0.000 0.818 114 A HN 0.474 nan 8.150 nan 0.000 0.443 115 E N -0.253 119.984 120.200 0.061 0.000 2.085 115 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 115 E C 1.982 178.670 176.600 0.147 0.000 0.994 115 E CA 1.481 57.923 56.400 0.070 0.000 0.801 115 E CB -0.239 29.469 29.700 0.014 0.000 0.743 115 E HN 0.750 nan 8.360 nan 0.000 0.453 116 E N 0.412 120.703 120.200 0.152 0.000 2.110 116 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 116 E C 1.652 178.453 176.600 0.334 0.000 0.988 116 E CA 0.967 57.497 56.400 0.216 0.000 0.804 116 E CB -0.204 29.598 29.700 0.170 0.000 0.745 116 E HN 0.429 nan 8.360 nan 0.000 0.458 117 W N 1.564 122.903 121.300 0.065 0.000 2.354 117 W HA -0.202 4.457 4.660 -0.000 0.000 0.315 117 W C 1.988 178.549 176.519 0.070 0.000 1.206 117 W CA 0.801 58.182 57.345 0.060 0.000 1.290 117 W CB 0.032 29.506 29.460 0.024 0.000 1.152 117 W HN -0.040 nan 8.180 nan 0.000 0.489 118 R N -0.589 119.945 120.500 0.056 0.000 2.096 118 R HA -0.236 4.104 4.340 -0.000 0.000 0.235 118 R C 2.119 178.410 176.300 -0.016 0.000 1.127 118 R CA 1.782 57.803 56.100 -0.131 0.000 0.968 118 R CB -1.335 28.940 30.300 -0.041 0.000 0.861 118 R HN 0.325 nan 8.270 nan 0.000 0.440 119 Y N 2.098 122.398 120.300 -0.000 0.000 2.242 119 Y HA -0.154 4.396 4.550 -0.000 0.000 0.291 119 Y C 2.160 178.113 175.900 0.090 0.000 1.137 119 Y CA 1.356 59.482 58.100 0.043 0.000 1.181 119 Y CB -0.440 38.066 38.460 0.076 0.000 0.989 119 Y HN -0.090 nan 8.280 nan 0.000 0.527 120 T N 0.340 114.895 114.554 0.001 0.000 2.684 120 T HA -0.240 4.110 4.350 -0.000 0.000 0.267 120 T C 1.766 176.336 174.700 -0.217 0.000 1.036 120 T CA 1.729 63.810 62.100 -0.033 0.000 1.148 120 T CB -0.554 68.490 68.868 0.293 0.000 0.863 120 T HN 0.553 nan 8.240 nan 0.000 0.436 121 D N 0.477 120.704 120.400 -0.288 0.000 2.149 121 D HA -0.135 4.505 4.640 -0.000 0.000 0.198 121 D C 2.327 178.461 176.300 -0.278 0.000 0.990 121 D CA 1.018 54.803 54.000 -0.359 0.000 0.839 121 D CB -0.017 40.466 40.800 -0.528 0.000 0.948 121 D HN 0.238 nan 8.370 nan 0.000 0.460 122 R N -0.988 119.375 120.500 -0.229 0.000 2.090 122 R HA -0.092 4.248 4.340 -0.000 0.000 0.228 122 R C 2.306 178.464 176.300 -0.238 0.000 1.110 122 R CA 0.915 56.918 56.100 -0.162 0.000 0.973 122 R CB -0.409 29.877 30.300 -0.023 0.000 0.869 122 R HN 0.197 nan 8.270 nan 0.000 0.440 123 F N 0.857 120.459 119.950 -0.579 0.000 2.102 123 F HA -0.138 4.389 4.527 -0.000 0.000 0.298 123 F C 1.553 177.024 175.800 -0.549 0.000 1.105 123 F CA 1.453 59.024 58.000 -0.714 0.000 1.239 123 F CB -0.301 37.889 39.000 -1.351 0.000 0.991 123 F HN -0.071 nan 8.300 nan 0.000 0.474 124 L N 0.078 120.831 121.223 -0.785 0.000 2.046 124 L HA -0.253 4.087 4.340 -0.000 0.000 0.208 124 L C 2.596 179.225 176.870 -0.402 0.000 1.077 124 L CA 1.634 55.952 54.840 -0.870 0.000 0.747 124 L CB -0.943 40.591 42.059 -0.875 0.000 0.896 124 L HN 0.248 nan 8.230 nan 0.000 0.432 125 Q N -0.433 119.208 119.800 -0.265 0.000 2.170 125 Q HA -0.150 4.190 4.340 -0.000 0.000 0.203 125 Q C 2.208 178.133 176.000 -0.125 0.000 0.976 125 Q CA 1.358 57.091 55.803 -0.117 0.000 0.858 125 Q CB -0.223 28.451 28.738 -0.107 0.000 0.907 125 Q HN 0.630 nan 8.270 nan 0.000 0.433 126 G N -0.697 107.973 108.800 -0.217 0.000 2.494 126 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.216 126 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.216 126 G C 1.093 175.862 174.900 -0.218 0.000 1.140 126 G CA 0.113 45.100 45.100 -0.188 0.000 0.801 126 G HN 0.347 nan 8.290 nan 0.000 0.536 127 Y N 2.763 122.770 120.300 -0.487 0.000 2.163 127 Y HA -0.174 4.376 4.550 -0.000 0.000 0.288 127 Y C 3.121 178.946 175.900 -0.125 0.000 1.136 127 Y CA 2.070 59.919 58.100 -0.418 0.000 1.147 127 Y CB -0.022 38.012 38.460 -0.711 0.000 0.987 127 Y HN 0.290 nan 8.280 nan 0.000 0.509 128 S N 0.163 115.970 115.700 0.179 0.000 2.383 128 S HA -0.121 4.349 4.470 -0.000 0.000 0.227 128 S C 2.161 176.736 174.600 -0.042 0.000 1.026 128 S CA 0.744 59.015 58.200 0.118 0.000 0.981 128 S CB -0.976 62.344 63.200 0.201 0.000 0.818 128 S HN 0.477 nan 8.310 nan 0.000 0.472 129 A N 1.423 124.210 122.820 -0.055 0.000 2.067 129 A HA -0.001 4.319 4.320 -0.000 0.000 0.219 129 A C 1.830 179.354 177.584 -0.100 0.000 1.158 129 A CA 1.490 53.486 52.037 -0.070 0.000 0.661 129 A CB -0.643 18.320 19.000 -0.061 0.000 0.801 129 A HN 0.474 nan 8.150 nan 0.000 0.452 130 D N -1.404 118.906 120.400 -0.150 0.000 2.349 130 D HA 0.219 4.859 4.640 -0.000 0.000 0.215 130 D C 1.343 177.526 176.300 -0.196 0.000 1.016 130 D CA 1.003 54.903 54.000 -0.167 0.000 0.870 130 D CB -0.123 40.559 40.800 -0.196 0.000 0.917 130 D HN 0.454 nan 8.370 nan 0.000 0.524 131 G N 1.189 109.861 108.800 -0.213 0.000 2.258 131 G HA2 -0.405 3.554 3.960 -0.000 0.000 0.274 131 G HA3 -0.405 3.554 3.960 -0.000 0.000 0.274 131 G C 0.998 175.746 174.900 -0.253 0.000 1.021 131 G CA 0.726 45.709 45.100 -0.194 0.000 0.798 131 G HN 0.436 nan 8.290 nan 0.000 0.507 132 Q N -1.109 118.410 119.800 -0.468 0.000 2.291 132 Q HA -0.019 4.321 4.340 -0.000 0.000 0.206 132 Q C 2.564 178.402 176.000 -0.270 0.000 0.976 132 Q CA 1.200 56.726 55.803 -0.461 0.000 0.875 132 Q CB -0.064 28.218 28.738 -0.759 0.000 0.927 132 Q HN 0.706 nan 8.270 nan 0.000 0.450 133 I N 1.116 121.555 120.570 -0.218 0.000 2.423 133 I HA -0.276 3.894 4.170 -0.000 0.000 0.254 133 I C 1.872 178.018 176.117 0.048 0.000 1.151 133 I CA 1.271 62.618 61.300 0.079 0.000 1.421 133 I CB -0.035 38.029 38.000 0.106 0.000 1.079 133 I HN 0.038 nan 8.210 nan 0.000 0.431 134 R N 0.498 120.990 120.500 -0.015 0.000 2.103 134 R HA -0.137 4.203 4.340 -0.000 0.000 0.242 134 R C 1.972 178.290 176.300 0.031 0.000 1.142 134 R CA 1.536 57.638 56.100 0.003 0.000 0.960 134 R CB -0.642 29.643 30.300 -0.024 0.000 0.858 134 R HN 0.475 nan 8.270 nan 0.000 0.439 135 A N 0.447 123.285 122.820 0.030 0.000 2.278 135 A HA 0.106 4.426 4.320 -0.000 0.000 0.212 135 A C 0.808 178.447 177.584 0.092 0.000 1.213 135 A CA -0.236 51.829 52.037 0.047 0.000 0.840 135 A CB -0.147 18.866 19.000 0.023 0.000 0.866 135 A HN 0.189 nan 8.150 nan 0.000 0.489 136 M N 1.413 121.093 119.600 0.133 0.000 2.185 136 M HA 0.122 4.601 4.480 -0.000 0.000 0.357 136 M C 0.024 176.454 176.300 0.217 0.000 1.260 136 M CA -0.394 55.025 55.300 0.199 0.000 1.124 136 M CB 0.346 33.100 32.600 0.256 0.000 1.600 136 M HN 0.365 nan 8.290 nan 0.000 0.467 137 N N 6.105 124.965 118.700 0.268 0.000 2.411 137 N HA 0.012 4.752 4.740 -0.000 0.000 0.261 137 N C -2.171 173.520 175.510 0.302 0.000 1.248 137 N CA -0.758 52.471 53.050 0.298 0.000 0.885 137 N CB 1.042 39.798 38.487 0.449 0.000 1.062 137 N HN 0.444 nan 8.380 nan 0.000 0.471 138 P HA -0.063 nan 4.420 nan 0.000 0.217 138 P C 1.013 178.448 177.300 0.226 0.000 1.150 138 P CA 1.373 64.599 63.100 0.210 0.000 0.832 138 P CB 0.250 32.045 31.700 0.159 0.000 0.787 139 T N -1.493 113.204 114.554 0.239 0.000 2.737 139 T HA -0.164 4.185 4.350 -0.000 0.000 0.265 139 T C 1.432 176.317 174.700 0.309 0.000 1.038 139 T CA 0.821 63.069 62.100 0.245 0.000 1.144 139 T CB -0.921 68.101 68.868 0.256 0.000 0.866 139 T HN 0.272 nan 8.240 nan 0.000 0.434 140 W N 2.968 124.305 121.300 0.062 0.000 2.358 140 W HA -0.129 4.531 4.660 -0.000 0.000 0.303 140 W C 2.362 179.009 176.519 0.213 0.000 1.208 140 W CA 1.229 58.561 57.345 -0.021 0.000 1.274 140 W CB -0.387 28.802 29.460 -0.452 0.000 1.138 140 W HN 0.162 nan 8.180 nan 0.000 0.515 141 R N 0.557 121.239 120.500 0.303 0.000 2.070 141 R HA -0.187 4.153 4.340 -0.000 0.000 0.232 141 R C 1.807 178.271 176.300 0.273 0.000 1.138 141 R CA 2.369 58.627 56.100 0.265 0.000 0.936 141 R CB -0.710 29.770 30.300 0.300 0.000 0.839 141 R HN 0.022 nan 8.270 nan 0.000 0.429 142 D N -0.414 120.127 120.400 0.235 0.000 2.194 142 D HA -0.106 4.534 4.640 -0.000 0.000 0.204 142 D C 1.598 177.897 176.300 -0.000 0.000 0.964 142 D CA 0.914 54.994 54.000 0.133 0.000 0.846 142 D CB 0.077 40.928 40.800 0.085 0.000 0.962 142 D HN 0.445 nan 8.370 nan 0.000 0.490 143 E N -0.606 119.601 120.200 0.011 0.000 2.057 143 E HA -0.021 4.328 4.350 -0.000 0.000 0.191 143 E C 1.811 178.281 176.600 -0.216 0.000 0.959 143 E CA 0.126 56.442 56.400 -0.140 0.000 0.828 143 E CB 0.125 29.732 29.700 -0.155 0.000 0.800 143 E HN 0.067 nan 8.360 nan 0.000 0.460 144 F N 0.861 120.765 119.950 -0.077 0.000 2.206 144 F HA -0.018 4.509 4.527 -0.000 0.000 0.298 144 F C 2.188 177.946 175.800 -0.070 0.000 1.090 144 F CA 0.718 58.654 58.000 -0.106 0.000 1.323 144 F CB -0.109 38.439 39.000 -0.754 0.000 1.028 144 F HN 0.062 nan 8.300 nan 0.000 0.492 145 I N -0.319 120.196 120.570 -0.092 0.000 2.235 145 I HA -0.249 3.920 4.170 -0.000 0.000 0.241 145 I C 2.503 178.756 176.117 0.225 0.000 1.085 145 I CA 1.153 62.519 61.300 0.110 0.000 1.378 145 I CB -0.528 37.533 38.000 0.101 0.000 1.076 145 I HN 0.189 nan 8.210 nan 0.000 0.415 146 N N 1.122 119.930 118.700 0.181 0.000 2.084 146 N HA -0.240 4.499 4.740 -0.000 0.000 0.190 146 N C 2.132 177.615 175.510 -0.046 0.000 1.030 146 N CA 1.560 54.669 53.050 0.100 0.000 0.849 146 N CB 0.157 38.569 38.487 -0.124 0.000 1.012 146 N HN 0.268 nan 8.380 nan 0.000 0.423 147 R N -0.894 119.511 120.500 -0.158 0.000 2.048 147 R HA -0.038 4.302 4.340 -0.000 0.000 0.221 147 R C 2.136 178.293 176.300 -0.238 0.000 1.174 147 R CA 0.762 56.666 56.100 -0.328 0.000 0.971 147 R CB -0.437 29.459 30.300 -0.673 0.000 0.863 147 R HN 0.212 nan 8.270 nan 0.000 0.439 148 Y N -0.589 119.815 120.300 0.173 0.000 2.184 148 Y HA -0.227 4.323 4.550 -0.000 0.000 0.290 148 Y C 2.320 178.536 175.900 0.525 0.000 1.129 148 Y CA 1.374 59.739 58.100 0.443 0.000 1.144 148 Y CB -0.534 38.165 38.460 0.397 0.000 0.995 148 Y HN 0.329 nan 8.280 nan 0.000 0.513 149 W N 1.082 122.491 121.300 0.182 0.000 2.388 149 W HA -0.125 4.534 4.660 -0.000 0.000 0.294 149 W C 2.049 178.512 176.519 -0.093 0.000 1.212 149 W CA 1.161 58.280 57.345 -0.377 0.000 1.271 149 W CB -0.392 28.734 29.460 -0.557 0.000 1.126 149 W HN 0.171 nan 8.180 nan 0.000 0.535 150 G N 0.672 109.461 108.800 -0.018 0.000 2.422 150 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.218 150 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.218 150 G C 1.606 176.443 174.900 -0.104 0.000 1.146 150 G CA 1.297 46.314 45.100 -0.139 0.000 0.769 150 G HN 0.347 nan 8.290 nan 0.000 0.547 151 A N 0.141 122.973 122.820 0.020 0.000 2.015 151 A HA 0.141 4.461 4.320 -0.000 0.000 0.219 151 A C 2.059 179.522 177.584 -0.201 0.000 1.163 151 A CA 1.156 53.223 52.037 0.049 0.000 0.646 151 A CB -0.468 18.610 19.000 0.130 0.000 0.806 151 A HN 0.357 nan 8.150 nan 0.000 0.448 152 F N 1.244 120.917 119.950 -0.461 0.000 2.333 152 F HA -0.122 4.405 4.527 -0.000 0.000 0.300 152 F C 1.773 177.203 175.800 -0.617 0.000 1.083 152 F CA 1.158 58.837 58.000 -0.534 0.000 1.395 152 F CB -0.282 38.478 39.000 -0.401 0.000 1.056 152 F HN 0.287 nan 8.300 nan 0.000 0.529 153 L N -1.511 119.294 121.223 -0.696 0.000 2.131 153 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 153 L C 1.880 178.207 176.870 -0.904 0.000 1.092 153 L CA 1.820 56.167 54.840 -0.822 0.000 0.759 153 L CB -1.995 39.576 42.059 -0.814 0.000 0.903 153 L HN -0.000 nan 8.230 nan 0.000 0.435 154 F N 0.634 120.035 119.950 -0.915 0.000 2.293 154 F HA -0.097 4.430 4.527 -0.000 0.000 0.300 154 F C 2.626 177.726 175.800 -1.165 0.000 1.086 154 F CA 1.474 58.818 58.000 -1.094 0.000 1.375 154 F CB -0.850 37.058 39.000 -1.821 0.000 1.045 154 F HN 0.352 nan 8.300 nan 0.000 0.516 155 N N 0.733 118.711 118.700 -1.204 0.000 2.080 155 N HA -0.176 4.563 4.740 -0.000 0.000 0.189 155 N C 1.754 176.998 175.510 -0.443 0.000 1.036 155 N CA 1.460 54.113 53.050 -0.662 0.000 0.846 155 N CB -0.038 38.183 38.487 -0.444 0.000 1.015 155 N HN 0.180 nan 8.380 nan 0.000 0.423 156 E N 0.097 119.893 120.200 -0.673 0.000 2.110 156 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 156 E C 1.752 178.214 176.600 -0.231 0.000 0.988 156 E CA 0.708 56.859 56.400 -0.415 0.000 0.804 156 E CB -0.661 28.756 29.700 -0.471 0.000 0.745 156 E HN 0.534 nan 8.360 nan 0.000 0.458 157 Y N 1.327 121.384 120.300 -0.405 0.000 2.242 157 Y HA -0.090 4.460 4.550 -0.000 0.000 0.291 157 Y C 2.331 178.104 175.900 -0.212 0.000 1.137 157 Y CA 1.745 59.671 58.100 -0.290 0.000 1.181 157 Y CB -0.583 37.632 38.460 -0.409 0.000 0.989 157 Y HN 0.019 nan 8.280 nan 0.000 0.527 158 G N 0.188 108.829 108.800 -0.265 0.000 2.408 158 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 158 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 158 G C 1.662 176.329 174.900 -0.387 0.000 1.150 158 G CA 1.056 45.971 45.100 -0.308 0.000 0.776 158 G HN 0.447 nan 8.290 nan 0.000 0.542 159 L N -0.445 120.661 121.223 -0.196 0.000 2.141 159 L HA 0.039 4.379 4.340 -0.000 0.000 0.209 159 L C 2.560 179.403 176.870 -0.046 0.000 1.094 159 L CA 0.888 55.666 54.840 -0.103 0.000 0.763 159 L CB -0.485 41.584 42.059 0.015 0.000 0.908 159 L HN 0.294 nan 8.230 nan 0.000 0.437 160 F N 1.590 121.373 119.950 -0.279 0.000 2.069 160 F HA -0.240 4.286 4.527 -0.000 0.000 0.298 160 F C 2.049 177.649 175.800 -0.335 0.000 1.113 160 F CA 2.006 59.838 58.000 -0.280 0.000 1.214 160 F CB -0.724 38.051 39.000 -0.375 0.000 0.978 160 F HN 0.043 nan 8.300 nan 0.000 0.474 161 N N 0.272 118.236 118.700 -1.228 0.000 2.272 161 N HA -0.154 4.586 4.740 -0.000 0.000 0.185 161 N C 1.909 176.754 175.510 -1.108 0.000 1.014 161 N CA 0.989 53.104 53.050 -1.558 0.000 0.870 161 N CB -0.363 36.712 38.487 -2.353 0.000 0.975 161 N HN 0.467 nan 8.380 nan 0.000 0.433 162 A N 0.086 122.453 122.820 -0.755 0.000 2.070 162 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 162 A C 1.222 178.610 177.584 -0.327 0.000 1.159 162 A CA 1.333 53.134 52.037 -0.394 0.000 0.656 162 A CB -0.567 18.243 19.000 -0.317 0.000 0.800 162 A HN 0.382 nan 8.150 nan 0.000 0.453 163 H N -0.393 118.481 119.070 -0.327 0.000 2.551 163 H HA 0.022 4.578 4.556 -0.000 0.000 0.266 163 H C 2.445 177.651 175.328 -0.203 0.000 0.977 163 H CA 0.874 56.816 56.048 -0.175 0.000 1.163 163 H CB 0.047 29.747 29.762 -0.103 0.000 1.381 163 H HN 0.662 nan 8.280 nan 0.000 0.581 164 S N 0.165 115.738 115.700 -0.211 0.000 2.370 164 S HA -0.317 4.153 4.470 -0.000 0.000 0.226 164 S C 2.072 176.626 174.600 -0.076 0.000 1.033 164 S CA 1.655 59.755 58.200 -0.167 0.000 1.011 164 S CB -0.116 62.971 63.200 -0.188 0.000 0.852 164 S HN 0.581 nan 8.310 nan 0.000 0.457 165 Q N 1.034 120.802 119.800 -0.054 0.000 2.123 165 Q HA 0.035 4.374 4.340 -0.000 0.000 0.199 165 Q C 2.245 178.241 176.000 -0.006 0.000 0.966 165 Q CA 1.245 57.038 55.803 -0.017 0.000 0.845 165 Q CB -0.784 27.950 28.738 -0.007 0.000 0.907 165 Q HN 0.730 nan 8.270 nan 0.000 0.439 166 G N 0.197 109.007 108.800 0.018 0.000 2.422 166 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.218 166 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.218 166 G C 1.418 176.228 174.900 -0.151 0.000 1.140 166 G CA 0.707 45.811 45.100 0.007 0.000 0.775 166 G HN 0.458 nan 8.290 nan 0.000 0.545 167 A N 0.757 123.522 122.820 -0.092 0.000 1.972 167 A HA -0.026 4.294 4.320 -0.000 0.000 0.219 167 A C 2.309 179.830 177.584 -0.105 0.000 1.169 167 A CA 2.125 54.094 52.037 -0.114 0.000 0.635 167 A CB -0.287 18.670 19.000 -0.073 0.000 0.810 167 A HN 0.357 nan 8.150 nan 0.000 0.446 168 R N -0.399 120.055 120.500 -0.077 0.000 2.140 168 R HA 0.046 4.386 4.340 -0.000 0.000 0.213 168 R C 1.307 177.612 176.300 0.008 0.000 1.059 168 R CA 1.464 57.547 56.100 -0.029 0.000 1.000 168 R CB -0.072 30.212 30.300 -0.028 0.000 0.910 168 R HN 0.410 nan 8.270 nan 0.000 0.455 169 E N 0.399 120.499 120.200 -0.167 0.000 2.460 169 E HA 0.247 4.597 4.350 -0.000 0.000 0.200 169 E C 0.039 176.022 176.600 -1.029 0.000 1.011 169 E CA 0.477 56.682 56.400 -0.324 0.000 0.912 169 E CB 0.325 29.872 29.700 -0.255 0.000 0.953 169 E HN 0.322 nan 8.360 nan 0.000 0.494 170 A N 1.707 123.738 122.820 -1.315 0.000 2.584 170 A HA -0.044 4.276 4.320 -0.000 0.000 0.239 170 A C 0.995 177.696 177.584 -1.472 0.000 1.043 170 A CA 0.306 51.193 52.037 -1.918 0.000 0.756 170 A CB -0.104 18.253 19.000 -1.070 0.000 0.963 170 A HN 0.235 nan 8.150 nan 0.000 0.511 171 L N 2.319 122.643 121.223 -1.499 0.000 2.660 171 L HA 0.128 4.468 4.340 -0.000 0.000 0.238 171 L C 0.790 177.076 176.870 -0.974 0.000 1.161 171 L CA 0.665 54.821 54.840 -1.140 0.000 0.937 171 L CB -1.064 40.182 42.059 -1.354 0.000 1.122 171 L HN 0.862 nan 8.230 nan 0.000 0.435 172 S N -3.566 111.602 115.700 -0.887 0.000 2.587 172 S HA 0.198 4.667 4.470 -0.000 0.000 0.269 172 S C -0.069 174.206 174.600 -0.541 0.000 1.154 172 S CA -0.599 57.108 58.200 -0.822 0.000 0.824 172 S CB 1.370 64.041 63.200 -0.882 0.000 1.118 172 S HN 0.152 nan 8.310 nan 0.000 0.462 173 D N 1.573 121.775 120.400 -0.330 0.000 2.084 173 D HA -0.129 4.511 4.640 -0.000 0.000 0.196 173 D C 2.180 178.353 176.300 -0.211 0.000 0.985 173 D CA 1.562 55.421 54.000 -0.235 0.000 0.826 173 D CB -0.931 39.800 40.800 -0.116 0.000 0.978 173 D HN 0.632 nan 8.370 nan 0.000 0.456 174 V N 0.014 119.843 119.914 -0.142 0.000 2.392 174 V HA -0.280 3.840 4.120 -0.000 0.000 0.249 174 V C 2.440 178.547 176.094 0.021 0.000 1.059 174 V CA 2.391 64.661 62.300 -0.049 0.000 1.051 174 V CB -1.921 29.896 31.823 -0.010 0.000 0.658 174 V HN 0.474 nan 8.190 nan 0.000 0.455 175 T N -0.702 113.812 114.554 -0.068 0.000 2.812 175 T HA -0.183 4.167 4.350 -0.000 0.000 0.264 175 T C 2.045 176.541 174.700 -0.340 0.000 1.042 175 T CA 1.384 63.390 62.100 -0.157 0.000 1.140 175 T CB -0.486 68.305 68.868 -0.128 0.000 0.870 175 T HN 0.583 nan 8.240 nan 0.000 0.445 176 R N 0.903 121.169 120.500 -0.390 0.000 2.081 176 R HA -0.044 4.295 4.340 -0.000 0.000 0.235 176 R C 2.252 178.281 176.300 -0.453 0.000 1.131 176 R CA 1.467 57.317 56.100 -0.417 0.000 0.960 176 R CB -0.741 29.319 30.300 -0.401 0.000 0.856 176 R HN 0.327 nan 8.270 nan 0.000 0.436 177 V N 0.519 120.158 119.914 -0.458 0.000 2.343 177 V HA -0.207 3.913 4.120 -0.000 0.000 0.247 177 V C 2.288 177.808 176.094 -0.957 0.000 1.051 177 V CA 2.104 63.987 62.300 -0.695 0.000 1.036 177 V CB -0.284 31.252 31.823 -0.477 0.000 0.654 177 V HN 0.399 nan 8.190 nan 0.000 0.451 178 S N -0.142 115.156 115.700 -0.670 0.000 2.368 178 S HA -0.141 4.329 4.470 -0.000 0.000 0.224 178 S C 1.884 175.620 174.600 -1.441 0.000 1.029 178 S CA 1.350 59.025 58.200 -0.874 0.000 0.988 178 S CB -0.352 62.489 63.200 -0.599 0.000 0.838 178 S HN 0.353 nan 8.310 nan 0.000 0.462 179 L N 1.650 122.210 121.223 -1.105 0.000 2.012 179 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 179 L C 2.573 179.277 176.870 -0.278 0.000 1.073 179 L CA 1.767 56.230 54.840 -0.628 0.000 0.748 179 L CB -0.954 40.959 42.059 -0.243 0.000 0.891 179 L HN 0.302 nan 8.230 nan 0.000 0.431 180 A N -1.074 121.529 122.820 -0.363 0.000 1.908 180 A HA -0.245 4.074 4.320 -0.000 0.000 0.218 180 A C 2.292 179.855 177.584 -0.035 0.000 1.181 180 A CA 1.914 53.827 52.037 -0.208 0.000 0.627 180 A CB -1.047 17.758 19.000 -0.325 0.000 0.818 180 A HN 0.464 nan 8.150 nan 0.000 0.445 181 F N -2.072 117.664 119.950 -0.357 0.000 2.259 181 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 181 F C 2.290 178.084 175.800 -0.010 0.000 1.088 181 F CA -0.003 57.770 58.000 -0.379 0.000 1.358 181 F CB -0.231 38.377 39.000 -0.654 0.000 1.040 181 F HN 0.341 nan 8.300 nan 0.000 0.505 182 W N 0.752 122.092 121.300 0.067 0.000 2.381 182 W HA -0.015 4.644 4.660 -0.000 0.000 0.301 182 W C 2.503 178.930 176.519 -0.153 0.000 1.205 182 W CA 1.024 58.361 57.345 -0.014 0.000 1.285 182 W CB -1.778 27.676 29.460 -0.010 0.000 1.133 182 W HN -0.032 nan 8.180 nan 0.000 0.521 183 G N -0.540 108.165 108.800 -0.157 0.000 2.402 183 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.216 183 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.216 183 G C 1.474 176.507 174.900 0.221 0.000 1.162 183 G CA 0.603 45.495 45.100 -0.346 0.000 0.777 183 G HN 0.114 nan 8.290 nan 0.000 0.539 184 F N 1.849 121.865 119.950 0.110 0.000 2.171 184 F HA -0.001 4.526 4.527 -0.000 0.000 0.300 184 F C 2.118 177.930 175.800 0.020 0.000 1.090 184 F CA 1.396 59.459 58.000 0.106 0.000 1.293 184 F CB -0.105 38.996 39.000 0.169 0.000 1.013 184 F HN 0.087 nan 8.300 nan 0.000 0.486 185 D N -0.249 120.222 120.400 0.118 0.000 2.219 185 D HA -0.123 4.517 4.640 -0.000 0.000 0.205 185 D C 2.200 178.504 176.300 0.006 0.000 0.970 185 D CA 0.773 54.734 54.000 -0.066 0.000 0.851 185 D CB -0.055 40.708 40.800 -0.061 0.000 0.943 185 D HN 0.082 nan 8.370 nan 0.000 0.488 186 K N 0.356 120.776 120.400 0.034 0.000 2.062 186 K HA 0.030 4.350 4.320 -0.000 0.000 0.205 186 K C 2.189 178.708 176.600 -0.135 0.000 1.051 186 K CA 0.191 56.493 56.287 0.024 0.000 0.941 186 K CB -0.464 32.084 32.500 0.080 0.000 0.719 186 K HN 0.264 nan 8.250 nan 0.000 0.440 187 I N 1.269 121.648 120.570 -0.319 0.000 2.546 187 I HA -0.251 3.919 4.170 -0.000 0.000 0.255 187 I C 1.878 177.703 176.117 -0.487 0.000 1.163 187 I CA 1.242 62.190 61.300 -0.587 0.000 1.457 187 I CB -0.007 37.222 38.000 -1.286 0.000 1.092 187 I HN 0.071 nan 8.210 nan 0.000 0.434 188 D N 1.102 121.228 120.400 -0.455 0.000 2.097 188 D HA -0.206 4.433 4.640 -0.000 0.000 0.195 188 D C 2.096 178.292 176.300 -0.173 0.000 0.989 188 D CA 1.720 55.504 54.000 -0.361 0.000 0.827 188 D CB -0.167 40.446 40.800 -0.311 0.000 0.966 188 D HN 0.432 nan 8.370 nan 0.000 0.456 189 I N 0.622 121.156 120.570 -0.060 0.000 2.208 189 I HA -0.265 3.904 4.170 -0.000 0.000 0.245 189 I C 2.548 178.553 176.117 -0.186 0.000 1.097 189 I CA 1.146 62.431 61.300 -0.024 0.000 1.363 189 I CB -0.351 37.682 38.000 0.055 0.000 1.051 189 I HN 0.013 nan 8.210 nan 0.000 0.413 190 A N 0.250 122.902 122.820 -0.279 0.000 1.940 190 A HA -0.270 4.050 4.320 -0.000 0.000 0.219 190 A C 2.249 179.592 177.584 -0.401 0.000 1.176 190 A CA 1.711 53.505 52.037 -0.404 0.000 0.631 190 A CB -0.604 18.157 19.000 -0.398 0.000 0.814 190 A HN 0.518 nan 8.150 nan 0.000 0.446 191 Q N -1.325 118.267 119.800 -0.347 0.000 2.172 191 Q HA -0.026 4.314 4.340 -0.000 0.000 0.200 191 Q C 1.998 177.839 176.000 -0.265 0.000 0.964 191 Q CA 1.103 56.712 55.803 -0.324 0.000 0.855 191 Q CB -0.188 28.346 28.738 -0.340 0.000 0.918 191 Q HN 0.543 nan 8.270 nan 0.000 0.444 192 M N -0.033 119.441 119.600 -0.209 0.000 2.319 192 M HA -0.060 4.420 4.480 -0.000 0.000 0.265 192 M C 2.031 178.112 176.300 -0.365 0.000 1.068 192 M CA 1.196 56.393 55.300 -0.172 0.000 1.118 192 M CB -0.458 32.200 32.600 0.096 0.000 1.395 192 M HN 0.249 nan 8.290 nan 0.000 0.435 193 I N -0.049 120.328 120.570 -0.322 0.000 2.252 193 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 193 I C 2.597 178.517 176.117 -0.327 0.000 1.102 193 I CA 1.106 62.176 61.300 -0.385 0.000 1.385 193 I CB -0.327 37.266 38.000 -0.679 0.000 1.064 193 I HN 0.268 nan 8.210 nan 0.000 0.414 194 Q N 1.216 120.825 119.800 -0.318 0.000 2.123 194 Q HA -0.169 4.171 4.340 -0.000 0.000 0.199 194 Q C 2.084 177.988 176.000 -0.160 0.000 0.966 194 Q CA 1.513 57.178 55.803 -0.231 0.000 0.845 194 Q CB -0.394 28.190 28.738 -0.257 0.000 0.907 194 Q HN 0.494 nan 8.270 nan 0.000 0.439 195 L N 0.393 121.499 121.223 -0.195 0.000 2.079 195 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 195 L C 2.328 179.127 176.870 -0.119 0.000 1.081 195 L CA 2.161 56.933 54.840 -0.114 0.000 0.752 195 L CB -0.343 41.675 42.059 -0.069 0.000 0.896 195 L HN 0.426 nan 8.230 nan 0.000 0.433 196 E N -0.485 119.517 120.200 -0.329 0.000 2.072 196 E HA -0.253 4.096 4.350 -0.000 0.000 0.191 196 E C 2.299 178.894 176.600 -0.008 0.000 0.985 196 E CA 1.068 57.342 56.400 -0.209 0.000 0.801 196 E CB -0.038 29.473 29.700 -0.316 0.000 0.750 196 E HN 0.466 nan 8.360 nan 0.000 0.452 197 R N -0.290 120.214 120.500 0.006 0.000 2.096 197 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 197 R C 2.519 178.887 176.300 0.114 0.000 1.127 197 R CA 1.132 57.316 56.100 0.140 0.000 0.968 197 R CB -0.450 29.962 30.300 0.187 0.000 0.861 197 R HN 0.262 nan 8.270 nan 0.000 0.440 198 G N 0.525 109.368 108.800 0.071 0.000 2.408 198 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 198 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 198 G C 1.191 176.143 174.900 0.086 0.000 1.150 198 G CA 0.193 45.341 45.100 0.079 0.000 0.776 198 G HN 0.247 nan 8.290 nan 0.000 0.542 199 F N 1.240 121.151 119.950 -0.066 0.000 2.113 199 F HA 0.115 4.642 4.527 -0.000 0.000 0.297 199 F C 2.387 178.105 175.800 -0.137 0.000 1.103 199 F CA 0.915 58.873 58.000 -0.070 0.000 1.248 199 F CB -0.308 38.663 39.000 -0.048 0.000 0.999 199 F HN 0.032 nan 8.300 nan 0.000 0.475 200 L N 0.021 121.039 121.223 -0.342 0.000 2.083 200 L HA -0.201 4.138 4.340 -0.000 0.000 0.209 200 L C 2.726 179.247 176.870 -0.582 0.000 1.083 200 L CA 1.131 55.553 54.840 -0.697 0.000 0.752 200 L CB -1.116 40.202 42.059 -1.235 0.000 0.899 200 L HN 0.257 nan 8.230 nan 0.000 0.433 201 A N -0.211 122.449 122.820 -0.266 0.000 2.019 201 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 201 A C 2.309 179.864 177.584 -0.048 0.000 1.164 201 A CA 1.476 53.543 52.037 0.050 0.000 0.644 201 A CB -0.235 18.872 19.000 0.177 0.000 0.805 201 A HN 0.349 nan 8.150 nan 0.000 0.449 202 K N -0.451 119.857 120.400 -0.152 0.000 2.137 202 K HA 0.048 4.368 4.320 -0.000 0.000 0.202 202 K C 1.461 177.941 176.600 -0.201 0.000 1.052 202 K CA 1.183 57.382 56.287 -0.147 0.000 0.961 202 K CB -0.052 32.369 32.500 -0.133 0.000 0.741 202 K HN 0.630 nan 8.250 nan 0.000 0.452 203 I N -1.331 119.031 120.570 -0.347 0.000 3.928 203 I HA 0.133 4.303 4.170 -0.000 0.000 0.335 203 I C -0.343 175.665 176.117 -0.182 0.000 1.325 203 I CA 0.203 61.334 61.300 -0.282 0.000 1.107 203 I CB 0.055 37.816 38.000 -0.398 0.000 1.014 203 I HN -0.328 nan 8.210 nan 0.000 0.400 204 V N 3.659 123.483 119.914 -0.151 0.000 2.398 204 V HA 0.405 4.524 4.120 -0.000 0.000 0.282 204 V C -2.442 173.673 176.094 0.035 0.000 1.014 204 V CA -1.249 61.021 62.300 -0.050 0.000 0.838 204 V CB 1.519 33.306 31.823 -0.061 0.000 1.018 204 V HN 0.062 nan 8.190 nan 0.000 0.432 205 P HA 0.239 nan 4.420 nan 0.000 0.261 205 P C 1.079 178.423 177.300 0.072 0.000 1.183 205 P CA 1.534 64.659 63.100 0.041 0.000 0.761 205 P CB 0.610 32.324 31.700 0.024 0.000 0.785 206 G N 2.832 111.675 108.800 0.071 0.000 2.241 206 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.244 206 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.244 206 G C 0.080 175.028 174.900 0.081 0.000 0.998 206 G CA -0.549 44.588 45.100 0.061 0.000 0.621 206 G HN 0.526 nan 8.290 nan 0.000 0.519 207 F N 2.879 122.821 119.950 -0.014 0.000 2.506 207 F HA 0.481 5.008 4.527 -0.000 0.000 0.371 207 F C 0.366 176.154 175.800 -0.020 0.000 1.078 207 F CA -0.343 57.649 58.000 -0.015 0.000 1.195 207 F CB 0.740 39.731 39.000 -0.016 0.000 1.099 207 F HN 0.053 nan 8.300 nan 0.000 0.548 208 D N 5.644 125.900 120.400 -0.239 0.000 2.359 208 D HA 0.042 4.682 4.640 -0.000 0.000 0.230 208 D C 0.727 176.973 176.300 -0.090 0.000 1.118 208 D CA -0.252 53.678 54.000 -0.118 0.000 0.844 208 D CB 0.989 41.697 40.800 -0.154 0.000 1.059 208 D HN 0.782 nan 8.370 nan 0.000 0.493 209 E N 1.731 121.977 120.200 0.077 0.000 2.482 209 E HA -0.030 4.320 4.350 -0.000 0.000 0.196 209 E C 0.691 177.300 176.600 0.017 0.000 1.047 209 E CA -0.308 56.156 56.400 0.107 0.000 0.869 209 E CB 0.137 29.908 29.700 0.119 0.000 0.836 209 E HN 0.188 nan 8.360 nan 0.000 0.520 210 S N 0.869 116.558 115.700 -0.019 0.000 2.559 210 S HA -0.055 4.415 4.470 -0.000 0.000 0.282 210 S C 1.187 175.768 174.600 -0.032 0.000 1.336 210 S CA 0.521 58.703 58.200 -0.029 0.000 1.037 210 S CB 0.892 64.068 63.200 -0.040 0.000 0.853 210 S HN 0.429 nan 8.310 nan 0.000 0.523 211 T N 2.091 116.636 114.554 -0.015 0.000 3.081 211 T HA 0.281 4.630 4.350 -0.000 0.000 0.250 211 T C 1.870 176.587 174.700 0.029 0.000 1.100 211 T CA 0.460 62.575 62.100 0.025 0.000 1.038 211 T CB -0.394 68.514 68.868 0.067 0.000 0.962 211 T HN 0.741 nan 8.240 nan 0.000 0.516 212 A N 1.936 124.747 122.820 -0.014 0.000 1.881 212 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 212 A C 2.499 180.047 177.584 -0.059 0.000 1.215 212 A CA 2.282 54.298 52.037 -0.035 0.000 0.648 212 A CB -1.374 17.599 19.000 -0.044 0.000 0.832 212 A HN 0.416 nan 8.150 nan 0.000 0.455 213 V N 0.424 120.291 119.914 -0.077 0.000 2.261 213 V HA -0.162 3.958 4.120 -0.000 0.000 0.246 213 V C -0.024 176.009 176.094 -0.100 0.000 1.047 213 V CA 2.483 64.721 62.300 -0.105 0.000 1.015 213 V CB -1.670 30.066 31.823 -0.144 0.000 0.642 213 V HN 0.409 nan 8.190 nan 0.000 0.446 214 P HA -0.174 nan 4.420 nan 0.000 0.215 214 P C 1.670 178.934 177.300 -0.061 0.000 1.153 214 P CA 1.496 64.589 63.100 -0.011 0.000 0.853 214 P CB -0.012 31.737 31.700 0.082 0.000 0.788 215 K N -0.122 120.191 120.400 -0.145 0.000 2.057 215 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 215 K C 2.012 178.436 176.600 -0.292 0.000 1.049 215 K CA 1.513 57.460 56.287 -0.568 0.000 0.931 215 K CB -0.639 31.664 32.500 -0.329 0.000 0.714 215 K HN -0.043 nan 8.250 nan 0.000 0.440 216 A N 0.854 123.584 122.820 -0.149 0.000 1.969 216 A HA -0.175 4.144 4.320 -0.000 0.000 0.218 216 A C 1.931 179.477 177.584 -0.063 0.000 1.169 216 A CA 1.805 53.784 52.037 -0.097 0.000 0.635 216 A CB -0.477 18.476 19.000 -0.079 0.000 0.810 216 A HN 0.476 nan 8.150 nan 0.000 0.445 217 E N -0.580 119.592 120.200 -0.047 0.000 2.072 217 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 217 E C 1.804 178.492 176.600 0.146 0.000 0.985 217 E CA 1.317 57.738 56.400 0.034 0.000 0.801 217 E CB -0.422 29.281 29.700 0.006 0.000 0.750 217 E HN 0.741 nan 8.360 nan 0.000 0.452 218 W N 1.044 122.256 121.300 -0.147 0.000 2.407 218 W HA -0.161 4.499 4.660 -0.000 0.000 0.305 218 W C 1.767 178.219 176.519 -0.113 0.000 1.196 218 W CA 2.536 59.792 57.345 -0.149 0.000 1.311 218 W CB -0.547 28.656 29.460 -0.429 0.000 1.135 218 W HN 0.264 nan 8.180 nan 0.000 0.514 219 T N -1.262 113.209 114.554 -0.139 0.000 2.904 219 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 219 T C 0.979 175.582 174.700 -0.162 0.000 1.059 219 T CA 1.564 63.541 62.100 -0.204 0.000 1.137 219 T CB -0.485 68.320 68.868 -0.105 0.000 0.879 219 T HN 0.104 nan 8.240 nan 0.000 0.467 220 N N 0.461 119.101 118.700 -0.099 0.000 2.159 220 N HA 0.349 5.089 4.740 -0.000 0.000 0.217 220 N C 0.813 176.301 175.510 -0.038 0.000 1.223 220 N CA 0.048 53.056 53.050 -0.071 0.000 0.896 220 N CB 0.770 39.224 38.487 -0.055 0.000 1.064 220 N HN 0.521 nan 8.380 nan 0.000 0.518 221 G N 0.056 108.855 108.800 -0.003 0.000 2.588 221 G HA2 0.083 4.042 3.960 -0.000 0.000 0.278 221 G HA3 0.083 4.042 3.960 -0.000 0.000 0.278 221 G C 0.550 175.469 174.900 0.032 0.000 1.307 221 G CA -0.123 45.003 45.100 0.044 0.000 1.016 221 G HN -0.008 nan 8.290 nan 0.000 0.503 222 E N -0.994 119.232 120.200 0.042 0.000 2.206 222 E HA -0.015 4.335 4.350 -0.000 0.000 0.195 222 E C 2.899 179.510 176.600 0.018 0.000 0.935 222 E CA 0.173 56.582 56.400 0.014 0.000 0.875 222 E CB -0.345 29.355 29.700 -0.001 0.000 0.841 222 E HN 0.198 nan 8.360 nan 0.000 0.477 223 V N 0.814 120.730 119.914 0.004 0.000 2.317 223 V HA -0.266 3.854 4.120 -0.000 0.000 0.251 223 V C 1.552 177.616 176.094 -0.051 0.000 1.065 223 V CA 1.851 64.076 62.300 -0.126 0.000 1.049 223 V CB -0.541 31.121 31.823 -0.267 0.000 0.651 223 V HN 0.294 nan 8.190 nan 0.000 0.450 224 Y N -1.270 119.164 120.300 0.223 0.000 2.507 224 Y HA 0.210 4.760 4.550 -0.000 0.000 0.254 224 Y C 1.974 177.834 175.900 -0.067 0.000 1.171 224 Y CA -0.090 58.158 58.100 0.247 0.000 1.238 224 Y CB 0.104 38.832 38.460 0.446 0.000 1.148 224 Y HN 0.107 nan 8.280 nan 0.000 0.525 225 K N 0.400 120.821 120.400 0.035 0.000 1.987 225 K HA -0.214 4.106 4.320 -0.000 0.000 0.216 225 K C 2.016 178.544 176.600 -0.121 0.000 1.051 225 K CA 2.151 58.381 56.287 -0.095 0.000 0.942 225 K CB -0.224 32.241 32.500 -0.059 0.000 0.722 225 K HN 0.144 nan 8.250 nan 0.000 0.444 226 S N 0.243 115.909 115.700 -0.056 0.000 2.419 226 S HA -0.127 4.343 4.470 -0.000 0.000 0.233 226 S C 1.866 176.410 174.600 -0.094 0.000 1.016 226 S CA 1.032 59.194 58.200 -0.064 0.000 0.974 226 S CB -0.216 62.966 63.200 -0.030 0.000 0.786 226 S HN 0.524 nan 8.310 nan 0.000 0.492 227 A N 1.874 124.637 122.820 -0.095 0.000 1.877 227 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 227 A C 2.065 179.609 177.584 -0.067 0.000 1.186 227 A CA 1.633 53.607 52.037 -0.105 0.000 0.620 227 A CB -0.544 18.497 19.000 0.067 0.000 0.822 227 A HN 0.464 nan 8.150 nan 0.000 0.443 228 R N -0.234 120.053 120.500 -0.355 0.000 2.081 228 R HA -0.047 4.293 4.340 -0.000 0.000 0.235 228 R C 1.900 178.081 176.300 -0.200 0.000 1.131 228 R CA 1.460 57.228 56.100 -0.554 0.000 0.960 228 R CB -0.411 29.211 30.300 -1.131 0.000 0.856 228 R HN 0.520 nan 8.270 nan 0.000 0.436 229 L N 0.147 121.265 121.223 -0.176 0.000 2.131 229 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 229 L C 2.672 179.515 176.870 -0.045 0.000 1.092 229 L CA 1.216 55.999 54.840 -0.095 0.000 0.759 229 L CB -0.542 41.468 42.059 -0.081 0.000 0.903 229 L HN 0.336 nan 8.230 nan 0.000 0.435 230 A N -0.338 122.433 122.820 -0.081 0.000 1.897 230 A HA -0.097 4.223 4.320 -0.000 0.000 0.215 230 A C 2.330 179.771 177.584 -0.237 0.000 1.181 230 A CA 1.342 53.316 52.037 -0.105 0.000 0.620 230 A CB -0.654 18.183 19.000 -0.273 0.000 0.821 230 A HN 0.160 nan 8.150 nan 0.000 0.443 231 V N 0.309 120.085 119.914 -0.230 0.000 2.295 231 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 231 V C 2.378 178.514 176.094 0.069 0.000 1.049 231 V CA 2.258 64.497 62.300 -0.102 0.000 1.024 231 V CB -0.909 31.027 31.823 0.187 0.000 0.648 231 V HN 0.631 nan 8.190 nan 0.000 0.447 232 E N 0.278 120.535 120.200 0.094 0.000 2.118 232 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 232 E C 2.281 178.879 176.600 -0.004 0.000 0.992 232 E CA 1.346 57.779 56.400 0.054 0.000 0.804 232 E CB -0.447 29.244 29.700 -0.015 0.000 0.741 232 E HN 0.668 nan 8.360 nan 0.000 0.458 233 G N 1.016 109.841 108.800 0.042 0.000 2.394 233 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.214 233 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.214 233 G C 1.574 176.521 174.900 0.078 0.000 1.176 233 G CA 0.229 45.419 45.100 0.149 0.000 0.786 233 G HN 0.071 nan 8.290 nan 0.000 0.533 234 L N -0.912 120.179 121.223 -0.219 0.000 2.079 234 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 234 L C 2.610 179.355 176.870 -0.207 0.000 1.081 234 L CA 1.247 55.762 54.840 -0.540 0.000 0.752 234 L CB -0.283 41.338 42.059 -0.730 0.000 0.896 234 L HN 0.466 nan 8.230 nan 0.000 0.433 235 W N 0.452 121.580 121.300 -0.287 0.000 2.444 235 W HA -0.094 4.566 4.660 -0.000 0.000 0.308 235 W C 2.217 178.591 176.519 -0.241 0.000 1.183 235 W CA 1.067 58.261 57.345 -0.250 0.000 1.340 235 W CB -0.196 29.147 29.460 -0.195 0.000 1.138 235 W HN 0.056 nan 8.180 nan 0.000 0.510 236 Q N -0.097 119.564 119.800 -0.232 0.000 2.317 236 Q HA 0.081 4.420 4.340 -0.000 0.000 0.220 236 Q C 1.166 177.012 176.000 -0.256 0.000 0.873 236 Q CA 0.618 56.177 55.803 -0.406 0.000 0.936 236 Q CB 0.504 28.883 28.738 -0.598 0.000 1.105 236 Q HN 0.521 nan 8.270 nan 0.000 0.520 237 E N 0.176 120.325 120.200 -0.085 0.000 2.498 237 E HA 0.137 4.487 4.350 -0.000 0.000 0.203 237 E C -0.348 176.345 176.600 0.155 0.000 1.013 237 E CA -0.029 56.414 56.400 0.073 0.000 0.927 237 E CB 1.358 31.127 29.700 0.115 0.000 1.012 237 E HN -0.103 nan 8.360 nan 0.000 0.482 238 V N 1.577 121.500 119.914 0.015 0.000 2.357 238 V HA 0.169 4.288 4.120 -0.000 0.000 0.284 238 V C -0.250 175.813 176.094 -0.052 0.000 1.018 238 V CA -0.286 62.044 62.300 0.049 0.000 0.841 238 V CB 0.748 32.536 31.823 -0.059 0.000 0.991 238 V HN 0.161 nan 8.190 nan 0.000 0.437 239 F N 0.893 120.847 119.950 0.006 0.000 2.695 239 F HA 0.271 4.798 4.527 -0.000 0.000 0.303 239 F C 1.123 176.952 175.800 0.049 0.000 1.091 239 F CA -0.290 57.726 58.000 0.027 0.000 1.300 239 F CB 0.461 39.478 39.000 0.027 0.000 1.071 239 F HN 0.433 nan 8.300 nan 0.000 0.578 240 D N 0.966 121.456 120.400 0.149 0.000 2.380 240 D HA -0.045 4.595 4.640 -0.000 0.000 0.230 240 D C 1.309 177.595 176.300 -0.024 0.000 1.154 240 D CA -0.471 53.566 54.000 0.062 0.000 0.859 240 D CB 0.472 41.270 40.800 -0.003 0.000 1.045 240 D HN 0.323 nan 8.370 nan 0.000 0.495 241 W N 4.440 125.742 121.300 0.003 0.000 2.341 241 W HA -0.173 4.487 4.660 -0.000 0.000 0.283 241 W C 0.531 177.065 176.519 0.024 0.000 1.215 241 W CA 0.172 57.502 57.345 -0.024 0.000 1.211 241 W CB -0.797 28.644 29.460 -0.030 0.000 1.131 241 W HN 0.298 nan 8.180 nan 0.000 0.552 242 N N 1.141 119.538 118.700 -0.505 0.000 2.290 242 N HA -0.149 4.591 4.740 -0.000 0.000 0.179 242 N C 1.779 177.142 175.510 -0.245 0.000 1.016 242 N CA 1.455 54.374 53.050 -0.218 0.000 0.871 242 N CB -0.519 37.863 38.487 -0.175 0.000 0.987 242 N HN 0.390 nan 8.380 nan 0.000 0.431 243 E N 0.831 120.570 120.200 -0.768 0.000 2.118 243 E HA -0.158 4.191 4.350 -0.000 0.000 0.195 243 E C 1.846 178.050 176.600 -0.660 0.000 0.992 243 E CA 0.988 56.491 56.400 -1.496 0.000 0.804 243 E CB 0.038 28.798 29.700 -1.568 0.000 0.741 243 E HN 0.101 nan 8.360 nan 0.000 0.458 244 S N -0.209 115.239 115.700 -0.420 0.000 2.343 244 S HA -0.183 4.287 4.470 -0.000 0.000 0.219 244 S C 2.065 176.479 174.600 -0.311 0.000 1.033 244 S CA 1.567 59.553 58.200 -0.356 0.000 1.014 244 S CB -0.417 62.641 63.200 -0.237 0.000 0.915 244 S HN 0.445 nan 8.310 nan 0.000 0.435 245 A N 0.726 123.480 122.820 -0.111 0.000 1.865 245 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 245 A C 2.074 179.669 177.584 0.018 0.000 1.191 245 A CA 1.828 53.925 52.037 0.099 0.000 0.623 245 A CB -1.294 18.025 19.000 0.531 0.000 0.826 245 A HN 0.698 nan 8.150 nan 0.000 0.444 246 F N 1.384 121.145 119.950 -0.314 0.000 2.069 246 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 246 F C 2.549 178.210 175.800 -0.232 0.000 1.113 246 F CA 2.168 59.875 58.000 -0.488 0.000 1.214 246 F CB -0.333 38.336 39.000 -0.552 0.000 0.978 246 F HN 0.197 nan 8.300 nan 0.000 0.474 247 S N -0.269 115.332 115.700 -0.165 0.000 2.402 247 S HA -0.135 4.335 4.470 -0.000 0.000 0.229 247 S C 2.149 176.521 174.600 -0.379 0.000 1.021 247 S CA 1.094 59.121 58.200 -0.288 0.000 0.974 247 S CB -0.473 62.380 63.200 -0.578 0.000 0.800 247 S HN 0.264 nan 8.310 nan 0.000 0.484 248 V N 1.773 121.431 119.914 -0.426 0.000 2.270 248 V HA -0.162 3.958 4.120 -0.000 0.000 0.245 248 V C 2.201 178.088 176.094 -0.346 0.000 1.043 248 V CA 1.643 63.702 62.300 -0.403 0.000 1.014 248 V CB -0.556 30.921 31.823 -0.577 0.000 0.645 248 V HN 0.559 nan 8.190 nan 0.000 0.447 249 H N -0.415 118.557 119.070 -0.164 0.000 2.448 249 H HA 0.223 4.779 4.556 -0.000 0.000 0.292 249 H C 2.045 177.206 175.328 -0.279 0.000 1.035 249 H CA 1.365 57.304 56.048 -0.182 0.000 1.349 249 H CB -0.028 29.567 29.762 -0.280 0.000 1.425 249 H HN 0.462 nan 8.280 nan 0.000 0.539 250 A N 0.585 123.190 122.820 -0.360 0.000 2.308 250 A HA 0.317 4.637 4.320 -0.000 0.000 0.217 250 A C 1.594 178.999 177.584 -0.297 0.000 1.216 250 A CA 0.197 51.953 52.037 -0.469 0.000 0.864 250 A CB 0.287 18.837 19.000 -0.751 0.000 0.902 250 A HN 0.152 nan 8.150 nan 0.000 0.499 251 V N -2.828 116.949 119.914 -0.228 0.000 4.478 251 V HA 0.030 4.150 4.120 -0.000 0.000 0.161 251 V C 1.647 177.660 176.094 -0.134 0.000 1.207 251 V CA 0.527 62.776 62.300 -0.085 0.000 1.271 251 V CB -1.185 30.659 31.823 0.034 0.000 1.593 251 V HN 0.433 nan 8.190 nan 0.000 0.573 252 Y N 1.627 121.837 120.300 -0.149 0.000 2.049 252 Y HA -0.290 4.260 4.550 -0.000 0.000 0.277 252 Y C 2.398 178.320 175.900 0.036 0.000 1.143 252 Y CA 2.739 60.800 58.100 -0.064 0.000 1.115 252 Y CB -0.116 38.289 38.460 -0.092 0.000 0.975 252 Y HN 0.460 nan 8.280 nan 0.000 0.487 253 D N -0.226 120.177 120.400 0.005 0.000 2.178 253 D HA -0.136 4.504 4.640 -0.000 0.000 0.202 253 D C 2.061 178.411 176.300 0.085 0.000 0.974 253 D CA 1.159 55.196 54.000 0.062 0.000 0.841 253 D CB -0.307 40.649 40.800 0.261 0.000 0.953 253 D HN 0.456 nan 8.370 nan 0.000 0.478 254 A N -0.544 122.308 122.820 0.054 0.000 2.015 254 A HA -0.023 4.297 4.320 -0.000 0.000 0.219 254 A C 2.142 179.680 177.584 -0.077 0.000 1.163 254 A CA 0.887 52.961 52.037 0.062 0.000 0.646 254 A CB -0.261 18.573 19.000 -0.277 0.000 0.806 254 A HN 0.328 nan 8.150 nan 0.000 0.448 255 L N -3.428 117.663 121.223 -0.219 0.000 2.416 255 L HA 0.187 4.526 4.340 -0.000 0.000 0.188 255 L C 2.261 179.055 176.870 -0.127 0.000 1.145 255 L CA 0.587 55.290 54.840 -0.230 0.000 0.826 255 L CB -0.647 41.155 42.059 -0.428 0.000 1.064 255 L HN 0.358 nan 8.230 nan 0.000 0.490 256 F N 1.289 121.030 119.950 -0.349 0.000 2.051 256 F HA -0.087 4.440 4.527 -0.000 0.000 0.296 256 F C 2.196 177.883 175.800 -0.188 0.000 1.122 256 F CA 1.740 59.551 58.000 -0.316 0.000 1.201 256 F CB -0.813 37.822 39.000 -0.609 0.000 0.978 256 F HN 0.015 nan 8.300 nan 0.000 0.472 257 G N -0.180 108.495 108.800 -0.209 0.000 2.491 257 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.218 257 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.218 257 G C 1.529 176.308 174.900 -0.201 0.000 1.180 257 G CA 0.875 45.930 45.100 -0.075 0.000 0.774 257 G HN 0.361 nan 8.290 nan 0.000 0.562 258 Q N -0.525 119.121 119.800 -0.258 0.000 2.124 258 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 258 Q C 2.245 178.133 176.000 -0.186 0.000 0.977 258 Q CA 0.869 56.494 55.803 -0.297 0.000 0.850 258 Q CB -0.486 28.081 28.738 -0.286 0.000 0.901 258 Q HN 0.556 nan 8.270 nan 0.000 0.429 259 F N 0.803 120.579 119.950 -0.289 0.000 2.075 259 F HA -0.209 4.318 4.527 -0.000 0.000 0.297 259 F C 2.230 177.845 175.800 -0.308 0.000 1.113 259 F CA 1.075 58.929 58.000 -0.243 0.000 1.218 259 F CB -0.356 38.498 39.000 -0.243 0.000 0.984 259 F HN -0.191 nan 8.300 nan 0.000 0.472 260 V N 1.073 120.649 119.914 -0.563 0.000 2.233 260 V HA -0.333 3.787 4.120 -0.000 0.000 0.247 260 V C 2.537 178.482 176.094 -0.248 0.000 1.050 260 V CA 2.445 64.327 62.300 -0.697 0.000 1.010 260 V CB -0.745 30.376 31.823 -1.169 0.000 0.637 260 V HN 0.279 nan 8.190 nan 0.000 0.444 261 R N -0.580 119.768 120.500 -0.254 0.000 2.070 261 R HA -0.142 4.198 4.340 -0.000 0.000 0.233 261 R C 2.577 178.843 176.300 -0.057 0.000 1.137 261 R CA 1.877 57.953 56.100 -0.041 0.000 0.945 261 R CB -0.348 29.969 30.300 0.028 0.000 0.845 261 R HN 0.397 nan 8.270 nan 0.000 0.430 262 R N 0.414 120.831 120.500 -0.138 0.000 2.075 262 R HA -0.032 4.308 4.340 -0.000 0.000 0.220 262 R C 1.491 177.684 176.300 -0.178 0.000 1.118 262 R CA 0.842 56.862 56.100 -0.133 0.000 0.986 262 R CB 0.327 30.554 30.300 -0.123 0.000 0.884 262 R HN 0.071 nan 8.270 nan 0.000 0.439 263 E N -0.580 119.429 120.200 -0.319 0.000 2.481 263 E HA -0.074 4.276 4.350 -0.000 0.000 0.195 263 E C 0.825 177.179 176.600 -0.410 0.000 1.047 263 E CA 0.490 56.636 56.400 -0.423 0.000 0.867 263 E CB 0.234 29.545 29.700 -0.649 0.000 0.858 263 E HN 0.296 nan 8.360 nan 0.000 0.513 264 F N -1.003 118.661 119.950 -0.476 0.000 2.444 264 F HA 0.129 4.656 4.527 -0.000 0.000 0.263 264 F C 1.668 177.307 175.800 -0.270 0.000 0.912 264 F CA 0.077 57.861 58.000 -0.359 0.000 1.122 264 F CB -0.326 38.429 39.000 -0.408 0.000 1.246 264 F HN -0.191 nan 8.300 nan 0.000 0.752 265 F N 1.318 121.412 119.950 0.241 0.000 2.113 265 F HA -0.167 4.360 4.527 -0.000 0.000 0.297 265 F C 2.676 178.439 175.800 -0.060 0.000 1.103 265 F CA 1.944 60.027 58.000 0.139 0.000 1.248 265 F CB -0.781 38.164 39.000 -0.091 0.000 0.999 265 F HN 0.140 nan 8.300 nan 0.000 0.475 266 Q N 0.578 120.399 119.800 0.035 0.000 2.119 266 Q HA -0.187 4.152 4.340 -0.000 0.000 0.201 266 Q C 2.347 178.291 176.000 -0.093 0.000 0.972 266 Q CA 1.397 57.175 55.803 -0.042 0.000 0.847 266 Q CB -0.127 28.574 28.738 -0.062 0.000 0.903 266 Q HN 0.294 nan 8.270 nan 0.000 0.433 267 R N -0.368 120.050 120.500 -0.137 0.000 2.092 267 R HA -0.041 4.299 4.340 -0.000 0.000 0.231 267 R C 1.862 178.018 176.300 -0.240 0.000 1.119 267 R CA 1.282 57.279 56.100 -0.173 0.000 0.970 267 R CB 0.038 30.232 30.300 -0.176 0.000 0.864 267 R HN 0.356 nan 8.270 nan 0.000 0.440 268 L N -0.714 120.312 121.223 -0.329 0.000 2.357 268 L HA 0.217 4.557 4.340 -0.000 0.000 0.211 268 L C 2.545 179.066 176.870 -0.581 0.000 1.075 268 L CA 0.491 55.056 54.840 -0.458 0.000 0.830 268 L CB -0.381 41.311 42.059 -0.612 0.000 0.996 268 L HN 0.193 nan 8.230 nan 0.000 0.467 269 A N 1.485 124.043 122.820 -0.437 0.000 1.903 269 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 269 A C -0.073 177.293 177.584 -0.362 0.000 1.191 269 A CA 2.066 53.850 52.037 -0.421 0.000 0.638 269 A CB -1.871 17.210 19.000 0.135 0.000 0.823 269 A HN 0.246 nan 8.150 nan 0.000 0.451 270 P HA -0.176 nan 4.420 nan 0.000 0.216 270 P C 1.236 178.379 177.300 -0.263 0.000 1.153 270 P CA 1.450 64.444 63.100 -0.177 0.000 0.858 270 P CB -0.174 31.441 31.700 -0.142 0.000 0.789 271 R N -2.012 118.242 120.500 -0.409 0.000 2.341 271 R HA -0.027 4.313 4.340 -0.000 0.000 0.213 271 R C 0.689 176.531 176.300 -0.763 0.000 1.082 271 R CA 0.824 56.578 56.100 -0.577 0.000 1.017 271 R CB -0.550 29.315 30.300 -0.725 0.000 0.860 271 R HN 0.299 nan 8.270 nan 0.000 0.473 272 F N -0.519 119.144 119.950 -0.477 0.000 2.791 272 F HA 0.299 4.826 4.527 -0.000 0.000 0.308 272 F C 1.177 176.865 175.800 -0.187 0.000 1.138 272 F CA -0.160 57.611 58.000 -0.380 0.000 1.294 272 F CB 1.122 39.724 39.000 -0.664 0.000 0.975 272 F HN 0.050 nan 8.300 nan 0.000 0.512 273 G N 1.262 110.042 108.800 -0.033 0.000 2.249 273 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.273 273 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.273 273 G C -0.403 174.571 174.900 0.124 0.000 1.036 273 G CA 0.415 45.541 45.100 0.043 0.000 0.824 273 G HN 0.400 nan 8.290 nan 0.000 0.504 274 D N -0.327 120.134 120.400 0.102 0.000 2.454 274 D HA 0.418 5.058 4.640 -0.000 0.000 0.225 274 D C 1.032 177.446 176.300 0.190 0.000 1.081 274 D CA -0.880 53.249 54.000 0.215 0.000 0.864 274 D CB 0.188 41.178 40.800 0.317 0.000 1.040 274 D HN 0.004 nan 8.370 nan 0.000 0.517 275 N N 3.162 122.018 118.700 0.260 0.000 2.254 275 N HA -0.010 4.729 4.740 -0.000 0.000 0.190 275 N C 1.396 177.076 175.510 0.283 0.000 1.107 275 N CA -0.096 53.106 53.050 0.253 0.000 0.869 275 N CB 0.470 39.139 38.487 0.302 0.000 0.983 275 N HN 0.382 nan 8.380 nan 0.000 0.487 276 L N 1.355 122.729 121.223 0.251 0.000 1.988 276 L HA -0.043 4.297 4.340 -0.000 0.000 0.207 276 L C 1.952 179.011 176.870 0.314 0.000 1.071 276 L CA 1.880 56.814 54.840 0.156 0.000 0.744 276 L CB -1.179 40.875 42.059 -0.009 0.000 0.893 276 L HN -0.001 nan 8.230 nan 0.000 0.433 277 T N 0.427 115.142 114.554 0.269 0.000 2.720 277 T HA -0.101 4.249 4.350 -0.000 0.000 0.268 277 T C -0.576 174.198 174.700 0.123 0.000 1.037 277 T CA 1.851 64.064 62.100 0.188 0.000 1.144 277 T CB -1.170 67.693 68.868 -0.009 0.000 0.864 277 T HN 0.314 nan 8.240 nan 0.000 0.444 278 P HA -0.021 nan 4.420 nan 0.000 0.220 278 P C 1.163 178.439 177.300 -0.039 0.000 1.148 278 P CA 0.573 63.680 63.100 0.011 0.000 0.803 278 P CB -0.157 31.555 31.700 0.021 0.000 0.782 279 F N -0.662 119.172 119.950 -0.193 0.000 2.102 279 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 279 F C 1.794 177.298 175.800 -0.493 0.000 1.105 279 F CA 1.617 59.311 58.000 -0.509 0.000 1.239 279 F CB -0.698 37.708 39.000 -0.990 0.000 0.991 279 F HN -0.200 nan 8.300 nan 0.000 0.474 280 F N 0.132 120.067 119.950 -0.024 0.000 2.259 280 F HA -0.048 4.479 4.527 -0.000 0.000 0.298 280 F C 2.193 177.940 175.800 -0.088 0.000 1.088 280 F CA 0.990 58.966 58.000 -0.040 0.000 1.358 280 F CB -0.603 38.501 39.000 0.172 0.000 1.040 280 F HN -0.089 nan 8.300 nan 0.000 0.505 281 I N -0.030 120.589 120.570 0.081 0.000 2.493 281 I HA -0.261 3.908 4.170 -0.000 0.000 0.254 281 I C 1.928 177.987 176.117 -0.096 0.000 1.160 281 I CA 0.739 62.054 61.300 0.025 0.000 1.445 281 I CB -0.468 37.501 38.000 -0.052 0.000 1.086 281 I HN 0.132 nan 8.210 nan 0.000 0.433 282 N N 0.765 119.339 118.700 -0.209 0.000 2.166 282 N HA -0.198 4.541 4.740 -0.000 0.000 0.186 282 N C 1.841 177.165 175.510 -0.309 0.000 1.019 282 N CA 1.273 54.170 53.050 -0.254 0.000 0.856 282 N CB -0.202 38.073 38.487 -0.352 0.000 0.993 282 N HN 0.506 nan 8.380 nan 0.000 0.426 283 Q N 0.365 119.909 119.800 -0.426 0.000 2.046 283 Q HA 0.008 4.348 4.340 -0.000 0.000 0.200 283 Q C 2.151 177.690 176.000 -0.769 0.000 0.975 283 Q CA 1.462 56.886 55.803 -0.631 0.000 0.836 283 Q CB -0.160 28.229 28.738 -0.583 0.000 0.896 283 Q HN 0.373 nan 8.270 nan 0.000 0.428 284 A N 0.955 123.559 122.820 -0.358 0.000 1.908 284 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 284 A C 2.039 179.644 177.584 0.034 0.000 1.181 284 A CA 1.378 53.354 52.037 -0.102 0.000 0.627 284 A CB -0.400 18.679 19.000 0.132 0.000 0.818 284 A HN 0.261 nan 8.150 nan 0.000 0.445 285 Q N -0.616 119.187 119.800 0.003 0.000 2.172 285 Q HA -0.079 4.261 4.340 -0.000 0.000 0.200 285 Q C 2.119 178.202 176.000 0.137 0.000 0.964 285 Q CA 1.787 57.645 55.803 0.092 0.000 0.855 285 Q CB -0.989 27.760 28.738 0.018 0.000 0.918 285 Q HN 0.682 nan 8.270 nan 0.000 0.444 286 T N 0.551 115.113 114.554 0.014 0.000 2.777 286 T HA -0.085 4.265 4.350 -0.000 0.000 0.266 286 T C 1.748 176.598 174.700 0.250 0.000 1.040 286 T CA 0.947 63.092 62.100 0.074 0.000 1.141 286 T CB -0.365 68.493 68.868 -0.017 0.000 0.868 286 T HN 0.390 nan 8.240 nan 0.000 0.444 287 Y N -0.146 120.224 120.300 0.117 0.000 2.181 287 Y HA -0.131 4.418 4.550 -0.000 0.000 0.288 287 Y C 2.304 178.296 175.900 0.154 0.000 1.146 287 Y CA 0.561 58.741 58.100 0.133 0.000 1.164 287 Y CB -0.354 38.187 38.460 0.136 0.000 0.982 287 Y HN 0.152 nan 8.280 nan 0.000 0.515 288 F N 1.444 121.537 119.950 0.238 0.000 2.134 288 F HA -0.259 4.268 4.527 -0.000 0.000 0.299 288 F C 2.346 178.223 175.800 0.129 0.000 1.097 288 F CA 1.462 59.565 58.000 0.171 0.000 1.264 288 F CB -0.249 38.846 39.000 0.158 0.000 1.001 288 F HN -0.025 nan 8.300 nan 0.000 0.479 289 Q N -0.031 119.920 119.800 0.252 0.000 2.224 289 Q HA -0.104 4.235 4.340 -0.000 0.000 0.203 289 Q C 2.239 178.264 176.000 0.042 0.000 0.970 289 Q CA 1.063 56.951 55.803 0.141 0.000 0.865 289 Q CB -0.406 28.445 28.738 0.188 0.000 0.922 289 Q HN 0.436 nan 8.270 nan 0.000 0.445 290 I N 0.679 121.298 120.570 0.080 0.000 2.286 290 I HA -0.150 4.020 4.170 -0.000 0.000 0.245 290 I C 2.243 178.378 176.117 0.030 0.000 1.104 290 I CA 1.107 62.458 61.300 0.085 0.000 1.397 290 I CB -1.072 37.016 38.000 0.147 0.000 1.072 290 I HN 0.030 nan 8.210 nan 0.000 0.417 291 A N 0.071 122.842 122.820 -0.082 0.000 1.902 291 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 291 A C 2.420 179.690 177.584 -0.524 0.000 1.181 291 A CA 1.937 53.745 52.037 -0.382 0.000 0.623 291 A CB -0.657 17.991 19.000 -0.586 0.000 0.818 291 A HN 0.380 nan 8.150 nan 0.000 0.443 292 K N -0.424 119.710 120.400 -0.444 0.000 2.044 292 K HA -0.261 4.059 4.320 -0.000 0.000 0.210 292 K C 2.258 178.767 176.600 -0.151 0.000 1.049 292 K CA 1.930 58.022 56.287 -0.325 0.000 0.927 292 K CB -0.247 32.109 32.500 -0.241 0.000 0.713 292 K HN 0.658 nan 8.250 nan 0.000 0.443 293 Q N -0.819 118.949 119.800 -0.054 0.000 2.096 293 Q HA -0.152 4.187 4.340 -0.000 0.000 0.204 293 Q C 2.153 178.224 176.000 0.118 0.000 0.982 293 Q CA 1.597 57.427 55.803 0.046 0.000 0.850 293 Q CB -0.242 28.543 28.738 0.078 0.000 0.901 293 Q HN 0.548 nan 8.270 nan 0.000 0.422 294 G N 0.013 108.916 108.800 0.172 0.000 2.402 294 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 294 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 294 G C 1.499 176.616 174.900 0.362 0.000 1.162 294 G CA 0.673 46.052 45.100 0.464 0.000 0.777 294 G HN 0.206 nan 8.290 nan 0.000 0.539 295 V N 0.600 120.435 119.914 -0.133 0.000 2.407 295 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 295 V C 2.875 178.937 176.094 -0.053 0.000 1.055 295 V CA 2.097 64.278 62.300 -0.199 0.000 1.049 295 V CB -0.490 31.063 31.823 -0.451 0.000 0.662 295 V HN 0.436 nan 8.190 nan 0.000 0.455 296 Q N -0.404 119.351 119.800 -0.074 0.000 2.083 296 Q HA -0.231 4.109 4.340 -0.000 0.000 0.198 296 Q C 2.071 178.093 176.000 0.036 0.000 0.969 296 Q CA 1.876 57.630 55.803 -0.081 0.000 0.838 296 Q CB -0.207 28.591 28.738 0.101 0.000 0.900 296 Q HN 0.733 nan 8.270 nan 0.000 0.436 297 D N 0.370 120.855 120.400 0.141 0.000 2.084 297 D HA -0.186 4.453 4.640 -0.000 0.000 0.194 297 D C 1.783 178.183 176.300 0.166 0.000 0.990 297 D CA 0.733 54.859 54.000 0.211 0.000 0.826 297 D CB 0.026 41.015 40.800 0.315 0.000 0.971 297 D HN 0.075 nan 8.370 nan 0.000 0.453 298 L N -0.403 120.855 121.223 0.057 0.000 1.976 298 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 298 L C 1.828 178.479 176.870 -0.364 0.000 1.071 298 L CA 1.797 56.459 54.840 -0.296 0.000 0.746 298 L CB -1.062 40.574 42.059 -0.705 0.000 0.890 298 L HN 0.248 nan 8.230 nan 0.000 0.432 299 Y N -2.445 117.837 120.300 -0.029 0.000 2.420 299 Y HA -0.096 4.454 4.550 -0.000 0.000 0.292 299 Y C 1.936 177.872 175.900 0.061 0.000 1.119 299 Y CA 1.450 59.531 58.100 -0.031 0.000 1.229 299 Y CB -0.244 38.206 38.460 -0.017 0.000 1.026 299 Y HN 0.219 nan 8.280 nan 0.000 0.554 300 Y N -1.677 118.776 120.300 0.254 0.000 2.382 300 Y HA -0.035 4.515 4.550 -0.000 0.000 0.292 300 Y C 2.346 178.310 175.900 0.108 0.000 1.151 300 Y CA 0.248 58.450 58.100 0.170 0.000 1.198 300 Y CB -0.363 38.184 38.460 0.145 0.000 1.195 300 Y HN -0.011 nan 8.280 nan 0.000 0.530 301 N N -0.024 118.820 118.700 0.239 0.000 2.142 301 N HA -0.164 4.576 4.740 -0.000 0.000 0.186 301 N C 1.405 176.975 175.510 0.100 0.000 1.023 301 N CA 1.520 54.661 53.050 0.151 0.000 0.852 301 N CB -0.037 38.531 38.487 0.135 0.000 0.998 301 N HN 0.279 nan 8.380 nan 0.000 0.424 302 C N -0.190 119.159 119.300 0.081 0.000 2.568 302 C HA 0.207 4.667 4.460 -0.000 0.000 0.284 302 C C 2.615 177.609 174.990 0.007 0.000 1.338 302 C CA -0.165 58.872 59.018 0.032 0.000 1.724 302 C CB -0.985 26.768 27.740 0.021 0.000 2.131 302 C HN 0.412 nan 8.230 nan 0.000 0.513 303 L N 1.059 122.286 121.223 0.006 0.000 2.145 303 L HA 0.148 4.488 4.340 -0.000 0.000 0.201 303 L C 2.789 179.710 176.870 0.085 0.000 1.075 303 L CA 1.625 56.470 54.840 0.008 0.000 0.773 303 L CB -1.248 40.814 42.059 0.004 0.000 0.936 303 L HN 0.476 nan 8.230 nan 0.000 0.451 304 G N -0.455 108.442 108.800 0.161 0.000 2.443 304 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.219 304 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.219 304 G C 0.732 175.706 174.900 0.124 0.000 1.131 304 G CA 0.703 45.909 45.100 0.177 0.000 0.775 304 G HN 0.296 nan 8.290 nan 0.000 0.547 305 D N 0.150 120.617 120.400 0.112 0.000 2.440 305 D HA 0.091 4.731 4.640 -0.000 0.000 0.216 305 D C 0.151 176.485 176.300 0.056 0.000 1.150 305 D CA -0.386 53.660 54.000 0.078 0.000 0.832 305 D CB 0.227 41.075 40.800 0.079 0.000 0.992 305 D HN 0.229 nan 8.370 nan 0.000 0.502 306 D N 2.334 122.772 120.400 0.064 0.000 2.531 306 D HA -0.054 4.586 4.640 -0.000 0.000 0.239 306 D C -1.096 175.226 176.300 0.035 0.000 1.144 306 D CA -1.012 53.023 54.000 0.058 0.000 0.869 306 D CB 1.873 42.736 40.800 0.106 0.000 1.160 306 D HN -0.006 nan 8.370 nan 0.000 0.484 307 P HA -0.174 nan 4.420 nan 0.000 0.217 307 P C 0.909 178.155 177.300 -0.089 0.000 1.148 307 P CA 1.292 64.375 63.100 -0.028 0.000 0.828 307 P CB 0.395 32.081 31.700 -0.023 0.000 0.783 308 E N -1.887 118.223 120.200 -0.151 0.000 2.372 308 E HA 0.088 4.437 4.350 -0.000 0.000 0.201 308 E C 0.702 176.921 176.600 -0.636 0.000 0.938 308 E CA 0.038 56.179 56.400 -0.432 0.000 0.944 308 E CB 0.273 29.599 29.700 -0.623 0.000 0.937 308 E HN 0.151 nan 8.360 nan 0.000 0.495 309 F N 0.002 119.951 119.950 -0.002 0.000 2.735 309 F HA 0.270 4.797 4.527 -0.000 0.000 0.304 309 F C 1.739 177.583 175.800 0.073 0.000 1.119 309 F CA -0.295 57.732 58.000 0.046 0.000 1.280 309 F CB 0.729 39.753 39.000 0.039 0.000 0.994 309 F HN -0.060 nan 8.300 nan 0.000 0.520 310 S N 0.954 116.731 115.700 0.128 0.000 2.351 310 S HA -0.234 4.236 4.470 -0.000 0.000 0.220 310 S C 1.748 176.399 174.600 0.085 0.000 1.035 310 S CA 2.500 60.756 58.200 0.093 0.000 1.031 310 S CB -0.208 63.020 63.200 0.047 0.000 0.928 310 S HN 0.426 nan 8.310 nan 0.000 0.433 311 D N -0.728 119.717 120.400 0.075 0.000 2.104 311 D HA -0.110 4.530 4.640 -0.000 0.000 0.194 311 D C 1.687 178.032 176.300 0.075 0.000 0.994 311 D CA 1.572 55.608 54.000 0.060 0.000 0.830 311 D CB -0.344 40.488 40.800 0.053 0.000 0.959 311 D HN 0.582 nan 8.370 nan 0.000 0.452 312 Y N 1.685 122.007 120.300 0.036 0.000 2.097 312 Y HA -0.265 4.285 4.550 -0.000 0.000 0.282 312 Y C 1.839 177.722 175.900 -0.028 0.000 1.152 312 Y CA 1.570 59.691 58.100 0.035 0.000 1.136 312 Y CB -0.410 38.130 38.460 0.134 0.000 0.975 312 Y HN -0.093 nan 8.280 nan 0.000 0.498 313 N N 0.453 119.102 118.700 -0.086 0.000 2.104 313 N HA -0.167 4.573 4.740 -0.000 0.000 0.190 313 N C 1.911 177.251 175.510 -0.283 0.000 1.024 313 N CA 1.752 54.657 53.050 -0.242 0.000 0.853 313 N CB -0.419 38.056 38.487 -0.020 0.000 1.008 313 N HN 0.461 nan 8.380 nan 0.000 0.424 314 R N 0.005 120.425 120.500 -0.133 0.000 2.081 314 R HA -0.012 4.328 4.340 -0.000 0.000 0.235 314 R C 2.036 178.237 176.300 -0.165 0.000 1.131 314 R CA 1.418 57.458 56.100 -0.099 0.000 0.960 314 R CB -0.600 29.691 30.300 -0.016 0.000 0.856 314 R HN 0.219 nan 8.270 nan 0.000 0.436 315 T N 0.924 115.359 114.554 -0.198 0.000 2.684 315 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 315 T C 2.025 176.525 174.700 -0.333 0.000 1.036 315 T CA 1.530 63.509 62.100 -0.201 0.000 1.148 315 T CB -0.188 68.569 68.868 -0.185 0.000 0.863 315 T HN 0.007 nan 8.240 nan 0.000 0.436 316 V N 1.380 120.944 119.914 -0.583 0.000 2.307 316 V HA -0.158 3.962 4.120 -0.000 0.000 0.245 316 V C 2.497 177.980 176.094 -1.019 0.000 1.045 316 V CA 1.677 63.464 62.300 -0.855 0.000 1.024 316 V CB -0.603 30.554 31.823 -1.110 0.000 0.651 316 V HN 0.476 nan 8.190 nan 0.000 0.449 317 M N -0.856 118.231 119.600 -0.854 0.000 2.159 317 M HA -0.178 4.302 4.480 -0.000 0.000 0.263 317 M C 2.457 178.600 176.300 -0.260 0.000 1.063 317 M CA 1.728 56.551 55.300 -0.793 0.000 1.110 317 M CB -0.447 31.713 32.600 -0.733 0.000 1.374 317 M HN 0.199 nan 8.290 nan 0.000 0.411 318 R N 0.172 120.607 120.500 -0.110 0.000 2.081 318 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 318 R C 2.156 178.549 176.300 0.157 0.000 1.131 318 R CA 1.333 57.524 56.100 0.151 0.000 0.960 318 R CB -0.515 29.903 30.300 0.197 0.000 0.856 318 R HN 0.441 nan 8.270 nan 0.000 0.436 319 N N 0.472 119.172 118.700 0.000 0.000 2.043 319 N HA -0.209 4.531 4.740 -0.000 0.000 0.193 319 N C 1.466 177.116 175.510 0.233 0.000 1.037 319 N CA 1.445 54.530 53.050 0.059 0.000 0.851 319 N CB -0.121 38.317 38.487 -0.082 0.000 1.027 319 N HN 0.238 nan 8.380 nan 0.000 0.422 320 W N 1.349 122.686 121.300 0.060 0.000 2.363 320 W HA -0.006 4.654 4.660 -0.000 0.000 0.296 320 W C 2.511 179.207 176.519 0.295 0.000 1.212 320 W CA 1.029 58.489 57.345 0.191 0.000 1.260 320 W CB -1.468 28.089 29.460 0.161 0.000 1.131 320 W HN 0.096 nan 8.180 nan 0.000 0.530 321 T N -0.177 114.645 114.554 0.447 0.000 2.746 321 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 321 T C 2.065 176.804 174.700 0.065 0.000 1.039 321 T CA 2.018 64.240 62.100 0.202 0.000 1.142 321 T CB -0.835 67.867 68.868 -0.277 0.000 0.866 321 T HN 0.266 nan 8.240 nan 0.000 0.444 322 G N 1.261 110.143 108.800 0.137 0.000 2.402 322 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 322 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 322 G C 1.485 176.464 174.900 0.132 0.000 1.162 322 G CA 0.974 46.222 45.100 0.246 0.000 0.777 322 G HN 0.469 nan 8.290 nan 0.000 0.539 323 K N -0.646 119.805 120.400 0.084 0.000 2.057 323 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 323 K C 2.001 178.404 176.600 -0.329 0.000 1.049 323 K CA 1.174 57.369 56.287 -0.153 0.000 0.931 323 K CB -0.258 32.117 32.500 -0.210 0.000 0.714 323 K HN 0.501 nan 8.250 nan 0.000 0.440 324 W N 0.438 121.788 121.300 0.083 0.000 3.197 324 W HA 0.094 4.753 4.660 -0.000 0.000 0.274 324 W C 1.532 178.066 176.519 0.025 0.000 1.297 324 W CA -0.619 56.750 57.345 0.040 0.000 1.662 324 W CB 0.152 29.633 29.460 0.034 0.000 1.106 324 W HN 0.132 nan 8.180 nan 0.000 0.663 325 L N 0.952 122.279 121.223 0.174 0.000 2.093 325 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 325 L C 2.248 179.153 176.870 0.059 0.000 1.085 325 L CA 2.104 56.989 54.840 0.076 0.000 0.755 325 L CB -0.863 41.251 42.059 0.092 0.000 0.904 325 L HN 0.082 nan 8.230 nan 0.000 0.435 326 E N -0.369 119.863 120.200 0.053 0.000 2.031 326 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 326 E C -0.530 176.086 176.600 0.026 0.000 0.994 326 E CA 1.587 58.002 56.400 0.025 0.000 0.800 326 E CB -0.801 28.896 29.700 -0.005 0.000 0.752 326 E HN 0.367 nan 8.360 nan 0.000 0.447 327 P HA -0.079 nan 4.420 nan 0.000 0.220 327 P C 1.000 178.370 177.300 0.117 0.000 1.148 327 P CA 1.469 64.606 63.100 0.063 0.000 0.803 327 P CB 0.025 31.784 31.700 0.099 0.000 0.782 328 T N -0.807 113.847 114.554 0.167 0.000 2.857 328 T HA -0.028 4.322 4.350 -0.000 0.000 0.266 328 T C 1.726 176.458 174.700 0.053 0.000 1.048 328 T CA 0.903 63.110 62.100 0.179 0.000 1.139 328 T CB -0.719 68.231 68.868 0.135 0.000 0.874 328 T HN 0.083 nan 8.240 nan 0.000 0.455 329 I N 1.310 121.890 120.570 0.016 0.000 2.315 329 I HA -0.118 4.052 4.170 -0.000 0.000 0.248 329 I C 2.858 178.982 176.117 0.011 0.000 1.117 329 I CA 0.844 62.138 61.300 -0.009 0.000 1.404 329 I CB -0.381 37.611 38.000 -0.013 0.000 1.071 329 I HN 0.179 nan 8.210 nan 0.000 0.419 330 A N 0.775 123.605 122.820 0.017 0.000 1.933 330 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 330 A C 2.534 180.129 177.584 0.018 0.000 1.175 330 A CA 1.843 53.889 52.037 0.013 0.000 0.628 330 A CB -0.768 18.235 19.000 0.004 0.000 0.814 330 A HN 0.424 nan 8.150 nan 0.000 0.444 331 A N -0.487 122.330 122.820 -0.005 0.000 1.930 331 A HA 0.003 4.323 4.320 -0.000 0.000 0.217 331 A C 2.172 179.810 177.584 0.089 0.000 1.175 331 A CA 1.437 53.412 52.037 -0.103 0.000 0.627 331 A CB -0.512 18.258 19.000 -0.384 0.000 0.815 331 A HN 0.465 nan 8.150 nan 0.000 0.443 332 L N -1.165 120.161 121.223 0.172 0.000 2.056 332 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 332 L C 2.779 179.755 176.870 0.177 0.000 1.078 332 L CA 1.479 56.468 54.840 0.248 0.000 0.749 332 L CB -0.419 41.655 42.059 0.025 0.000 0.901 332 L HN 0.459 nan 8.230 nan 0.000 0.433 333 R N 0.350 120.902 120.500 0.088 0.000 2.094 333 R HA -0.220 4.119 4.340 -0.000 0.000 0.239 333 R C 1.826 178.180 176.300 0.089 0.000 1.137 333 R CA 2.320 58.457 56.100 0.063 0.000 0.943 333 R CB -0.279 30.039 30.300 0.030 0.000 0.850 333 R HN 0.319 nan 8.270 nan 0.000 0.433 334 D N -0.216 120.240 120.400 0.094 0.000 2.144 334 D HA -0.168 4.472 4.640 -0.000 0.000 0.199 334 D C 1.570 177.914 176.300 0.074 0.000 0.984 334 D CA 0.927 54.967 54.000 0.067 0.000 0.834 334 D CB -0.375 40.458 40.800 0.055 0.000 0.955 334 D HN 0.216 nan 8.370 nan 0.000 0.465 335 F N 1.152 121.132 119.950 0.048 0.000 2.202 335 F HA -0.181 4.346 4.527 -0.000 0.000 0.301 335 F C 2.113 177.902 175.800 -0.018 0.000 1.082 335 F CA 0.930 58.928 58.000 -0.004 0.000 1.313 335 F CB -0.088 39.034 39.000 0.203 0.000 1.024 335 F HN -0.165 nan 8.300 nan 0.000 0.495 336 M N 0.076 119.775 119.600 0.166 0.000 2.260 336 M HA -0.155 4.325 4.480 -0.000 0.000 0.261 336 M C 2.487 178.853 176.300 0.110 0.000 1.066 336 M CA 1.322 56.781 55.300 0.266 0.000 1.082 336 M CB -2.275 30.448 32.600 0.205 0.000 1.388 336 M HN 0.290 nan 8.290 nan 0.000 0.419 337 G N -0.007 108.752 108.800 -0.068 0.000 2.448 337 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.219 337 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.219 337 G C 1.511 176.279 174.900 -0.220 0.000 1.127 337 G CA 0.388 45.427 45.100 -0.101 0.000 0.766 337 G HN 0.409 nan 8.290 nan 0.000 0.552 338 L N -0.231 120.672 121.223 -0.533 0.000 2.201 338 L HA 0.204 4.544 4.340 -0.000 0.000 0.212 338 L C 2.353 179.014 176.870 -0.349 0.000 1.105 338 L CA 1.143 55.553 54.840 -0.715 0.000 0.775 338 L CB -0.578 40.622 42.059 -1.432 0.000 0.913 338 L HN 0.255 nan 8.230 nan 0.000 0.440 339 F N -0.468 119.432 119.950 -0.082 0.000 2.216 339 F HA -0.189 4.338 4.527 -0.000 0.000 0.300 339 F C 2.451 178.290 175.800 0.064 0.000 1.085 339 F CA 1.049 59.098 58.000 0.081 0.000 1.326 339 F CB -0.700 38.359 39.000 0.098 0.000 1.027 339 F HN 0.193 nan 8.300 nan 0.000 0.497 340 A N 0.080 123.010 122.820 0.184 0.000 2.015 340 A HA -0.172 4.147 4.320 -0.000 0.000 0.219 340 A C 2.070 179.729 177.584 0.124 0.000 1.163 340 A CA 1.278 53.391 52.037 0.128 0.000 0.646 340 A CB -0.504 18.541 19.000 0.074 0.000 0.806 340 A HN 0.335 nan 8.150 nan 0.000 0.448 341 K N -0.542 119.925 120.400 0.111 0.000 2.439 341 K HA 0.143 4.463 4.320 -0.000 0.000 0.197 341 K C 0.023 176.853 176.600 0.383 0.000 1.041 341 K CA -0.003 56.384 56.287 0.166 0.000 0.970 341 K CB -0.257 32.254 32.500 0.018 0.000 0.773 341 K HN 0.428 nan 8.250 nan 0.000 0.479 342 L N 1.823 123.256 121.223 0.349 0.000 2.464 342 L HA 0.132 4.472 4.340 -0.000 0.000 0.264 342 L C -2.071 174.934 176.870 0.226 0.000 1.199 342 L CA -2.107 52.888 54.840 0.259 0.000 0.818 342 L CB -0.151 41.979 42.059 0.118 0.000 1.102 342 L HN -0.175 nan 8.230 nan 0.000 0.473 343 P HA 0.083 nan 4.420 nan 0.000 0.268 343 P C -0.712 176.675 177.300 0.146 0.000 1.205 343 P CA -0.272 62.950 63.100 0.202 0.000 0.771 343 P CB 0.639 32.493 31.700 0.258 0.000 0.858 344 A N 2.835 125.720 122.820 0.108 0.000 2.547 344 A HA 0.373 4.692 4.320 -0.000 0.000 0.233 344 A C 1.595 179.206 177.584 0.046 0.000 1.067 344 A CA 0.751 52.832 52.037 0.073 0.000 0.763 344 A CB -1.284 17.750 19.000 0.057 0.000 1.007 344 A HN 0.918 nan 8.150 nan 0.000 0.506 345 G N 0.933 109.747 108.800 0.023 0.000 2.168 345 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.263 345 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.263 345 G C 0.902 175.776 174.900 -0.044 0.000 0.977 345 G CA 1.287 46.380 45.100 -0.012 0.000 0.659 345 G HN 1.109 nan 8.290 nan 0.000 0.533 346 T N -0.975 113.569 114.554 -0.016 0.000 2.701 346 T HA 0.258 4.608 4.350 -0.000 0.000 0.263 346 T C 1.181 175.831 174.700 -0.084 0.000 1.040 346 T CA 2.200 64.261 62.100 -0.066 0.000 1.147 346 T CB 0.038 68.939 68.868 0.056 0.000 0.865 346 T HN 0.874 nan 8.240 nan 0.000 0.426 347 T N 0.761 115.299 114.554 -0.026 0.000 2.792 347 T HA 0.494 4.844 4.350 -0.000 0.000 0.303 347 T C -2.314 172.360 174.700 -0.044 0.000 1.310 347 T CA -0.902 61.169 62.100 -0.048 0.000 1.007 347 T CB 1.857 70.706 68.868 -0.032 0.000 1.335 347 T HN 0.290 nan 8.240 nan 0.000 0.504 348 D N 0.490 120.847 120.400 -0.073 0.000 2.533 348 D HA 0.391 5.031 4.640 -0.000 0.000 0.247 348 D C 0.940 177.175 176.300 -0.109 0.000 1.056 348 D CA -0.834 53.124 54.000 -0.070 0.000 1.054 348 D CB 1.103 41.876 40.800 -0.045 0.000 1.400 348 D HN 0.573 nan 8.370 nan 0.000 0.533 349 K N -0.341 120.008 120.400 -0.086 0.000 2.113 349 K HA -0.250 4.069 4.320 -0.000 0.000 0.208 349 K C 1.611 178.171 176.600 -0.067 0.000 1.047 349 K CA 1.715 57.946 56.287 -0.093 0.000 0.928 349 K CB 0.047 32.517 32.500 -0.051 0.000 0.716 349 K HN 0.551 nan 8.250 nan 0.000 0.446 350 E N 0.394 120.570 120.200 -0.040 0.000 2.072 350 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 350 E C 1.668 178.263 176.600 -0.008 0.000 0.985 350 E CA 1.191 57.584 56.400 -0.010 0.000 0.801 350 E CB 0.114 29.810 29.700 -0.007 0.000 0.750 350 E HN 0.388 nan 8.360 nan 0.000 0.452 351 E N 0.349 120.526 120.200 -0.038 0.000 2.051 351 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 351 E C 2.196 178.779 176.600 -0.029 0.000 0.991 351 E CA 0.966 57.346 56.400 -0.034 0.000 0.799 351 E CB -0.054 29.609 29.700 -0.061 0.000 0.748 351 E HN 0.341 nan 8.360 nan 0.000 0.449 352 I N 1.376 121.876 120.570 -0.117 0.000 2.118 352 I HA -0.247 3.923 4.170 -0.000 0.000 0.241 352 I C 2.415 178.544 176.117 0.020 0.000 1.070 352 I CA 1.554 62.767 61.300 -0.146 0.000 1.327 352 I CB -1.862 35.884 38.000 -0.423 0.000 1.034 352 I HN 0.091 nan 8.210 nan 0.000 0.405 353 T N 1.475 116.031 114.554 0.003 0.000 2.708 353 T HA -0.107 4.243 4.350 -0.000 0.000 0.266 353 T C 2.090 176.900 174.700 0.182 0.000 1.037 353 T CA 1.637 63.771 62.100 0.057 0.000 1.146 353 T CB -0.423 68.501 68.868 0.093 0.000 0.865 353 T HN 0.468 nan 8.240 nan 0.000 0.435 354 A N 1.984 124.913 122.820 0.181 0.000 1.908 354 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 354 A C 2.613 180.325 177.584 0.214 0.000 1.181 354 A CA 2.292 54.456 52.037 0.212 0.000 0.627 354 A CB -0.991 18.075 19.000 0.111 0.000 0.818 354 A HN 0.613 nan 8.150 nan 0.000 0.445 355 S N -0.305 115.504 115.700 0.182 0.000 2.402 355 S HA -0.056 4.414 4.470 -0.000 0.000 0.229 355 S C 1.894 176.692 174.600 0.331 0.000 1.021 355 S CA 1.349 59.680 58.200 0.218 0.000 0.974 355 S CB -0.610 62.703 63.200 0.188 0.000 0.800 355 S HN 0.440 nan 8.310 nan 0.000 0.484 356 L N -0.670 120.725 121.223 0.286 0.000 2.056 356 L HA 0.009 4.349 4.340 -0.000 0.000 0.207 356 L C 2.540 179.441 176.870 0.051 0.000 1.078 356 L CA 1.446 56.350 54.840 0.107 0.000 0.749 356 L CB -0.551 41.411 42.059 -0.162 0.000 0.901 356 L HN 0.296 nan 8.230 nan 0.000 0.433 357 Y N -0.196 120.174 120.300 0.117 0.000 2.274 357 Y HA -0.225 4.324 4.550 -0.000 0.000 0.290 357 Y C 2.802 178.780 175.900 0.130 0.000 1.145 357 Y CA 1.020 59.186 58.100 0.110 0.000 1.203 357 Y CB -0.064 38.446 38.460 0.084 0.000 0.984 357 Y HN 0.044 nan 8.280 nan 0.000 0.533 358 R N -0.731 119.935 120.500 0.277 0.000 2.073 358 R HA -0.149 4.190 4.340 -0.000 0.000 0.234 358 R C 2.147 178.575 176.300 0.214 0.000 1.134 358 R CA 1.621 57.848 56.100 0.211 0.000 0.952 358 R CB -0.687 29.708 30.300 0.159 0.000 0.850 358 R HN 0.188 nan 8.270 nan 0.000 0.433 359 V N 0.453 120.497 119.914 0.217 0.000 2.358 359 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 359 V C 2.307 178.546 176.094 0.242 0.000 1.047 359 V CA 1.449 63.874 62.300 0.209 0.000 1.035 359 V CB -0.175 31.780 31.823 0.220 0.000 0.658 359 V HN 0.125 nan 8.190 nan 0.000 0.452 360 V N -0.015 120.030 119.914 0.219 0.000 2.358 360 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 360 V C 2.245 178.579 176.094 0.400 0.000 1.047 360 V CA 1.975 64.450 62.300 0.292 0.000 1.035 360 V CB -0.635 31.299 31.823 0.185 0.000 0.658 360 V HN 0.532 nan 8.190 nan 0.000 0.452 361 D N 0.149 120.745 120.400 0.326 0.000 2.117 361 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 361 D C 1.911 178.369 176.300 0.263 0.000 0.987 361 D CA 1.301 55.467 54.000 0.277 0.000 0.829 361 D CB -0.296 40.639 40.800 0.226 0.000 0.961 361 D HN 0.409 nan 8.370 nan 0.000 0.460 362 D N -0.495 120.074 120.400 0.283 0.000 2.144 362 D HA -0.139 4.501 4.640 -0.000 0.000 0.200 362 D C 1.859 178.401 176.300 0.403 0.000 0.978 362 D CA 0.465 54.639 54.000 0.290 0.000 0.833 362 D CB -0.452 40.521 40.800 0.287 0.000 0.961 362 D HN 0.329 nan 8.370 nan 0.000 0.470 363 W N 1.782 123.254 121.300 0.288 0.000 2.358 363 W HA -0.144 4.516 4.660 -0.000 0.000 0.303 363 W C 1.830 178.566 176.519 0.362 0.000 1.208 363 W CA 0.884 58.455 57.345 0.376 0.000 1.274 363 W CB -0.176 29.399 29.460 0.190 0.000 1.138 363 W HN -0.182 nan 8.180 nan 0.000 0.515 364 I N 1.388 122.059 120.570 0.168 0.000 2.179 364 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 364 I C 2.618 178.692 176.117 -0.072 0.000 1.088 364 I CA 2.381 63.642 61.300 -0.065 0.000 1.357 364 I CB -2.080 35.984 38.000 0.107 0.000 1.051 364 I HN 0.311 nan 8.210 nan 0.000 0.409 365 E N 0.888 121.106 120.200 0.030 0.000 2.072 365 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 365 E C 1.768 178.331 176.600 -0.063 0.000 0.985 365 E CA 1.718 58.118 56.400 -0.001 0.000 0.801 365 E CB -0.664 29.064 29.700 0.046 0.000 0.750 365 E HN 0.512 nan 8.360 nan 0.000 0.452 366 D N -2.022 118.347 120.400 -0.052 0.000 2.333 366 D HA 0.112 4.752 4.640 -0.000 0.000 0.208 366 D C 0.741 176.708 176.300 -0.554 0.000 0.984 366 D CA 0.694 54.524 54.000 -0.283 0.000 0.873 366 D CB 0.233 40.827 40.800 -0.343 0.000 0.935 366 D HN 0.647 nan 8.370 nan 0.000 0.521 367 Y N -0.342 119.865 120.300 -0.156 0.000 3.116 367 Y HA 0.374 4.923 4.550 -0.000 0.000 0.220 367 Y C 2.182 177.833 175.900 -0.416 0.000 0.965 367 Y CA -0.007 57.973 58.100 -0.201 0.000 1.476 367 Y CB -0.730 37.653 38.460 -0.129 0.000 1.493 367 Y HN -0.138 nan 8.280 nan 0.000 0.423 368 A N 0.952 123.466 122.820 -0.510 0.000 1.873 368 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 368 A C 2.307 179.791 177.584 -0.166 0.000 1.193 368 A CA 3.067 54.845 52.037 -0.431 0.000 0.629 368 A CB -1.364 17.180 19.000 -0.760 0.000 0.826 368 A HN 0.531 nan 8.150 nan 0.000 0.447 369 S N -0.593 114.995 115.700 -0.188 0.000 2.419 369 S HA -0.169 4.301 4.470 -0.000 0.000 0.233 369 S C 1.844 176.348 174.600 -0.160 0.000 1.016 369 S CA 1.089 59.215 58.200 -0.122 0.000 0.974 369 S CB -0.440 62.701 63.200 -0.100 0.000 0.786 369 S HN 0.518 nan 8.310 nan 0.000 0.492 370 R N 1.676 121.992 120.500 -0.307 0.000 2.193 370 R HA 0.110 4.450 4.340 -0.000 0.000 0.229 370 R C 1.920 178.056 176.300 -0.272 0.000 1.110 370 R CA 1.306 57.147 56.100 -0.431 0.000 0.988 370 R CB -0.857 28.796 30.300 -1.079 0.000 0.871 370 R HN 0.847 nan 8.270 nan 0.000 0.458 371 I N -2.441 118.041 120.570 -0.147 0.000 3.936 371 I HA 0.241 4.411 4.170 -0.000 0.000 0.330 371 I C -0.991 175.153 176.117 0.045 0.000 1.509 371 I CA -0.291 61.013 61.300 0.006 0.000 1.126 371 I CB 0.399 38.467 38.000 0.113 0.000 1.115 371 I HN -0.209 nan 8.210 nan 0.000 0.424 372 D N 1.557 121.965 120.400 0.013 0.000 2.772 372 D HA -0.275 4.365 4.640 -0.000 0.000 0.233 372 D C -0.216 176.124 176.300 0.067 0.000 1.143 372 D CA 0.846 54.859 54.000 0.021 0.000 0.700 372 D CB -1.498 39.306 40.800 0.007 0.000 1.076 372 D HN 0.523 nan 8.370 nan 0.000 0.430 373 F N 1.476 121.409 119.950 -0.027 0.000 2.456 373 F HA 0.221 4.748 4.527 -0.000 0.000 0.358 373 F C 0.662 176.468 175.800 0.010 0.000 1.095 373 F CA -0.388 57.622 58.000 0.016 0.000 1.216 373 F CB 0.663 39.691 39.000 0.046 0.000 1.125 373 F HN -0.343 nan 8.300 nan 0.000 0.549 374 K N 6.516 126.535 120.400 -0.635 0.000 2.250 374 K HA 0.423 4.743 4.320 -0.000 0.000 0.285 374 K C -0.508 175.843 176.600 -0.416 0.000 1.097 374 K CA -0.161 55.890 56.287 -0.393 0.000 0.913 374 K CB 0.545 32.880 32.500 -0.276 0.000 1.179 374 K HN 0.617 nan 8.250 nan 0.000 0.462 375 A N 2.818 125.598 122.820 -0.067 0.000 2.276 375 A HA 0.230 4.549 4.320 -0.000 0.000 0.316 375 A C -0.464 177.217 177.584 0.162 0.000 1.229 375 A CA -0.658 51.494 52.037 0.192 0.000 0.851 375 A CB 0.510 19.803 19.000 0.487 0.000 1.165 375 A HN 0.548 nan 8.150 nan 0.000 0.513 376 D N 2.717 123.216 120.400 0.165 0.000 2.396 376 D HA 0.137 4.777 4.640 -0.000 0.000 0.225 376 D C 1.417 177.831 176.300 0.191 0.000 1.121 376 D CA -0.438 53.647 54.000 0.141 0.000 0.853 376 D CB 0.781 41.639 40.800 0.098 0.000 1.043 376 D HN 0.675 nan 8.370 nan 0.000 0.500 377 R N 3.304 123.938 120.500 0.223 0.000 2.081 377 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 377 R C 0.962 177.423 176.300 0.269 0.000 1.131 377 R CA 1.556 57.822 56.100 0.277 0.000 0.960 377 R CB -0.408 30.104 30.300 0.353 0.000 0.856 377 R HN 0.330 nan 8.270 nan 0.000 0.436 378 D N 0.609 121.185 120.400 0.292 0.000 2.224 378 D HA -0.184 4.456 4.640 -0.000 0.000 0.205 378 D C 1.742 178.118 176.300 0.127 0.000 0.965 378 D CA 0.838 55.005 54.000 0.279 0.000 0.852 378 D CB -0.251 40.696 40.800 0.245 0.000 0.947 378 D HN 0.489 nan 8.370 nan 0.000 0.494 379 Q N -0.145 119.721 119.800 0.110 0.000 2.123 379 Q HA -0.059 4.281 4.340 -0.000 0.000 0.199 379 Q C 2.414 178.443 176.000 0.049 0.000 0.966 379 Q CA 0.515 56.363 55.803 0.074 0.000 0.845 379 Q CB 0.200 28.986 28.738 0.080 0.000 0.907 379 Q HN 0.301 nan 8.270 nan 0.000 0.439 380 I N 0.046 120.650 120.570 0.057 0.000 2.163 380 I HA -0.209 3.961 4.170 -0.000 0.000 0.240 380 I C 2.360 178.436 176.117 -0.067 0.000 1.081 380 I CA 1.085 62.394 61.300 0.015 0.000 1.353 380 I CB -1.272 36.748 38.000 0.035 0.000 1.054 380 I HN 0.038 nan 8.210 nan 0.000 0.407 381 V N 1.269 121.098 119.914 -0.142 0.000 2.287 381 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 381 V C 2.670 178.678 176.094 -0.143 0.000 1.053 381 V CA 2.042 64.183 62.300 -0.265 0.000 1.027 381 V CB -0.793 30.642 31.823 -0.645 0.000 0.646 381 V HN 0.426 nan 8.190 nan 0.000 0.447 382 K N 0.185 120.546 120.400 -0.064 0.000 2.063 382 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 382 K C 2.197 178.784 176.600 -0.021 0.000 1.048 382 K CA 1.682 57.957 56.287 -0.020 0.000 0.928 382 K CB -0.366 32.145 32.500 0.018 0.000 0.713 382 K HN 0.431 nan 8.250 nan 0.000 0.442 383 A N 0.550 123.359 122.820 -0.018 0.000 1.908 383 A HA -0.120 4.199 4.320 -0.000 0.000 0.218 383 A C 2.235 179.804 177.584 -0.024 0.000 1.181 383 A CA 1.736 53.766 52.037 -0.012 0.000 0.627 383 A CB -0.608 18.390 19.000 -0.002 0.000 0.818 383 A HN 0.190 nan 8.150 nan 0.000 0.445 384 V N 0.108 119.991 119.914 -0.052 0.000 2.307 384 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 384 V C 2.503 178.571 176.094 -0.044 0.000 1.045 384 V CA 1.790 64.054 62.300 -0.061 0.000 1.024 384 V CB -0.780 30.967 31.823 -0.127 0.000 0.651 384 V HN 0.577 nan 8.190 nan 0.000 0.449 385 L N 0.422 121.610 121.223 -0.057 0.000 2.189 385 L HA -0.214 4.126 4.340 -0.000 0.000 0.214 385 L C 2.611 179.475 176.870 -0.010 0.000 1.097 385 L CA 1.352 56.170 54.840 -0.037 0.000 0.764 385 L CB -0.784 41.250 42.059 -0.041 0.000 0.900 385 L HN 0.399 nan 8.230 nan 0.000 0.436 386 A N 0.216 123.033 122.820 -0.006 0.000 2.131 386 A HA -0.119 4.200 4.320 -0.000 0.000 0.220 386 A C 2.251 179.841 177.584 0.011 0.000 1.158 386 A CA 1.517 53.556 52.037 0.003 0.000 0.665 386 A CB -0.852 18.150 19.000 0.003 0.000 0.795 386 A HN 0.470 nan 8.150 nan 0.000 0.460 387 G N -1.065 107.746 108.800 0.017 0.000 2.813 387 G HA2 0.264 4.223 3.960 -0.000 0.000 0.209 387 G HA3 0.264 4.223 3.960 -0.000 0.000 0.209 387 G C 0.515 175.441 174.900 0.044 0.000 1.150 387 G CA -0.276 44.843 45.100 0.031 0.000 0.785 387 G HN 0.415 nan 8.290 nan 0.000 0.535 388 L N 1.298 122.546 121.223 0.043 0.000 2.418 388 L HA 0.231 4.571 4.340 -0.000 0.000 0.274 388 L C 0.517 177.410 176.870 0.039 0.000 1.135 388 L CA -0.157 54.715 54.840 0.054 0.000 0.870 388 L CB 0.956 43.031 42.059 0.027 0.000 1.154 388 L HN 0.097 nan 8.230 nan 0.000 0.462 389 K N 0.000 120.428 120.400 0.047 0.000 2.780 389 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 389 K CA 0.000 56.308 56.287 0.035 0.000 0.838 389 K CB 0.000 32.519 32.500 0.031 0.000 1.064 389 K HN 0.000 nan 8.250 nan 0.000 0.543