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 1fz3_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 63.202 63.200 0.004 0.000 0.593 3 M N 0.469 120.071 119.600 0.004 0.000 2.149 3 M HA -0.028 4.452 4.480 -0.000 0.000 0.261 3 M C 1.091 177.394 176.300 0.005 0.000 1.064 3 M CA 1.819 57.122 55.300 0.005 0.000 1.102 3 M CB -0.352 32.250 32.600 0.004 0.000 1.369 3 M HN 0.734 nan 8.290 nan 0.000 0.408 4 L N 0.138 121.364 121.223 0.005 0.000 2.307 4 L HA 0.326 4.666 4.340 -0.000 0.000 0.211 4 L C 0.990 177.863 176.870 0.005 0.000 1.099 4 L CA 1.368 56.211 54.840 0.005 0.000 0.816 4 L CB -0.292 41.770 42.059 0.005 0.000 0.952 4 L HN 0.555 nan 8.230 nan 0.000 0.455 5 G N -0.589 108.214 108.800 0.005 0.000 2.746 5 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.685 5 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.685 5 G C 0.283 175.186 174.900 0.005 0.000 1.350 5 G CA 0.007 45.110 45.100 0.005 0.000 0.837 5 G HN 0.216 nan 8.290 nan 0.000 0.564 6 E N -0.464 119.739 120.200 0.005 0.000 2.364 6 E HA 0.054 4.404 4.350 -0.000 0.000 0.196 6 E C 1.543 178.145 176.600 0.005 0.000 0.990 6 E CA -0.205 56.198 56.400 0.005 0.000 0.886 6 E CB 0.390 30.092 29.700 0.004 0.000 0.866 6 E HN 0.446 nan 8.360 nan 0.000 0.493 7 R N 2.084 122.587 120.500 0.005 0.000 2.316 7 R HA 0.158 4.498 4.340 -0.000 0.000 0.314 7 R C -0.595 175.708 176.300 0.006 0.000 1.069 7 R CA -0.035 56.069 56.100 0.005 0.000 0.959 7 R CB 0.420 30.724 30.300 0.006 0.000 0.987 7 R HN -0.055 nan 8.270 nan 0.000 0.446 8 R N 3.963 124.466 120.500 0.005 0.000 2.312 8 R HA 0.271 4.611 4.340 -0.000 0.000 0.311 8 R C -0.296 176.007 176.300 0.006 0.000 1.004 8 R CA -0.470 55.634 56.100 0.005 0.000 0.902 8 R CB 1.461 31.764 30.300 0.005 0.000 1.073 8 R HN 0.450 nan 8.270 nan 0.000 0.457 9 R N 1.011 121.515 120.500 0.006 0.000 2.346 9 R HA 0.185 4.524 4.340 -0.000 0.000 0.311 9 R C 1.205 177.509 176.300 0.007 0.000 0.983 9 R CA -0.388 55.716 56.100 0.007 0.000 0.880 9 R CB 1.525 31.830 30.300 0.008 0.000 1.100 9 R HN 0.855 nan 8.270 nan 0.000 0.453 10 G N 2.204 111.008 108.800 0.007 0.000 2.462 10 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.220 10 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.220 10 G C 1.066 175.970 174.900 0.007 0.000 1.121 10 G CA 0.483 45.587 45.100 0.006 0.000 0.758 10 G HN 0.436 nan 8.290 nan 0.000 0.559 11 L N 1.179 122.407 121.223 0.008 0.000 2.179 11 L HA 0.131 4.471 4.340 -0.000 0.000 0.208 11 L C 2.765 179.639 176.870 0.007 0.000 1.096 11 L CA 2.439 57.284 54.840 0.008 0.000 0.779 11 L CB -0.161 41.903 42.059 0.009 0.000 0.922 11 L HN 0.299 nan 8.230 nan 0.000 0.443 12 T N -5.314 109.244 114.554 0.007 0.000 2.969 12 T HA 0.070 4.419 4.350 -0.000 0.000 0.250 12 T C 0.805 175.508 174.700 0.006 0.000 1.021 12 T CA -0.210 61.894 62.100 0.007 0.000 1.003 12 T CB -0.384 68.488 68.868 0.007 0.000 1.040 12 T HN 0.268 nan 8.240 nan 0.000 0.492 13 D N 3.220 123.624 120.400 0.006 0.000 2.346 13 D HA 0.132 4.771 4.640 -0.000 0.000 0.260 13 D C -1.562 174.741 176.300 0.005 0.000 1.252 13 D CA -1.695 52.308 54.000 0.005 0.000 0.895 13 D CB 1.730 42.533 40.800 0.005 0.000 1.097 13 D HN 0.006 nan 8.370 nan 0.000 0.489 14 P HA -0.217 nan 4.420 nan 0.000 0.217 14 P C 1.147 178.450 177.300 0.004 0.000 1.162 14 P CA 1.282 64.385 63.100 0.004 0.000 0.901 14 P CB 0.227 31.930 31.700 0.004 0.000 0.793 15 E N -1.001 119.201 120.200 0.004 0.000 2.051 15 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 15 E C 1.909 178.511 176.600 0.004 0.000 0.991 15 E CA 1.408 57.810 56.400 0.004 0.000 0.799 15 E CB -0.434 29.268 29.700 0.003 0.000 0.748 15 E HN 0.124 nan 8.360 nan 0.000 0.449 16 M N 0.197 119.800 119.600 0.004 0.000 2.132 16 M HA -0.085 4.395 4.480 -0.000 0.000 0.263 16 M C 2.428 178.730 176.300 0.005 0.000 1.065 16 M CA 1.480 56.782 55.300 0.004 0.000 1.122 16 M CB -0.082 32.521 32.600 0.005 0.000 1.365 16 M HN 0.200 nan 8.290 nan 0.000 0.411 17 A N 0.446 123.269 122.820 0.005 0.000 1.933 17 A HA -0.038 4.281 4.320 -0.000 0.000 0.218 17 A C 2.382 179.969 177.584 0.005 0.000 1.175 17 A CA 1.827 53.867 52.037 0.005 0.000 0.628 17 A CB -0.936 18.067 19.000 0.005 0.000 0.814 17 A HN 0.486 nan 8.150 nan 0.000 0.444 18 A N -0.553 122.269 122.820 0.004 0.000 1.902 18 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 18 A C 2.225 179.811 177.584 0.004 0.000 1.181 18 A CA 1.831 53.870 52.037 0.004 0.000 0.623 18 A CB -0.878 18.124 19.000 0.003 0.000 0.818 18 A HN 0.382 nan 8.150 nan 0.000 0.443 19 V N 0.094 120.010 119.914 0.004 0.000 2.358 19 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 19 V C 2.416 178.512 176.094 0.004 0.000 1.047 19 V CA 1.969 64.271 62.300 0.003 0.000 1.035 19 V CB -0.620 31.205 31.823 0.004 0.000 0.658 19 V HN 0.573 nan 8.190 nan 0.000 0.452 20 I N -0.457 120.116 120.570 0.004 0.000 2.179 20 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 20 I C 2.322 178.441 176.117 0.004 0.000 1.088 20 I CA 1.596 62.898 61.300 0.004 0.000 1.357 20 I CB -0.324 37.679 38.000 0.005 0.000 1.051 20 I HN 0.247 nan 8.210 nan 0.000 0.409 21 L N 0.615 121.840 121.223 0.004 0.000 2.079 21 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 21 L C 2.592 179.464 176.870 0.003 0.000 1.081 21 L CA 1.405 56.248 54.840 0.004 0.000 0.752 21 L CB -0.584 41.477 42.059 0.004 0.000 0.896 21 L HN 0.262 nan 8.230 nan 0.000 0.433 22 K N 0.478 120.879 120.400 0.003 0.000 2.211 22 K HA -0.113 4.206 4.320 -0.000 0.000 0.203 22 K C 1.941 178.542 176.600 0.002 0.000 1.050 22 K CA 1.088 57.377 56.287 0.003 0.000 0.945 22 K CB 0.047 32.548 32.500 0.002 0.000 0.732 22 K HN 0.271 nan 8.250 nan 0.000 0.451 23 A N 1.003 123.824 122.820 0.003 0.000 2.169 23 A HA 0.154 4.474 4.320 -0.000 0.000 0.212 23 A C 0.758 178.343 177.584 0.003 0.000 1.153 23 A CA -0.028 52.010 52.037 0.003 0.000 0.756 23 A CB -0.163 18.839 19.000 0.003 0.000 0.813 23 A HN 0.194 nan 8.150 nan 0.000 0.471 24 L N 1.701 122.926 121.223 0.003 0.000 2.461 24 L HA 0.191 4.531 4.340 -0.000 0.000 0.272 24 L C -1.553 175.318 176.870 0.002 0.000 1.197 24 L CA -1.474 53.368 54.840 0.003 0.000 0.836 24 L CB 0.084 42.145 42.059 0.003 0.000 1.105 24 L HN 0.254 nan 8.230 nan 0.000 0.477 25 P HA 0.070 nan 4.420 nan 0.000 0.276 25 P C 0.064 177.364 177.300 0.000 0.000 1.261 25 P CA -0.535 62.565 63.100 0.000 0.000 0.800 25 P CB 0.978 32.678 31.700 -0.000 0.000 1.066 26 E N -0.180 120.019 120.200 -0.000 0.000 2.208 26 E HA 0.058 4.408 4.350 -0.000 0.000 0.193 26 E C 0.245 176.844 176.600 -0.000 0.000 0.988 26 E CA 0.508 56.908 56.400 -0.000 0.000 0.828 26 E CB 0.048 29.747 29.700 -0.001 0.000 0.763 26 E HN 0.583 nan 8.360 nan 0.000 0.478 27 A N 0.317 123.136 122.820 -0.001 0.000 2.602 27 A HA 0.542 4.862 4.320 -0.000 0.000 0.290 27 A C -2.722 174.860 177.584 -0.003 0.000 1.114 27 A CA -1.357 50.679 52.037 -0.002 0.000 0.683 27 A CB 0.728 19.726 19.000 -0.003 0.000 1.281 27 A HN -0.043 nan 8.150 nan 0.000 0.416 28 P HA 0.181 nan 4.420 nan 0.000 0.265 28 P C 0.410 177.706 177.300 -0.007 0.000 1.187 28 P CA 0.016 63.113 63.100 -0.004 0.000 0.766 28 P CB 0.313 32.010 31.700 -0.005 0.000 0.820 29 L N 0.852 122.071 121.223 -0.007 0.000 2.622 29 L HA 0.076 4.415 4.340 -0.000 0.000 0.233 29 L C 0.672 177.533 176.870 -0.015 0.000 1.156 29 L CA 0.990 55.824 54.840 -0.009 0.000 0.866 29 L CB -0.384 41.671 42.059 -0.006 0.000 0.980 29 L HN 0.452 nan 8.230 nan 0.000 0.448 30 D N -1.499 118.889 120.400 -0.019 0.000 2.836 30 D HA 0.148 4.788 4.640 -0.000 0.000 0.215 30 D C 0.407 176.686 176.300 -0.036 0.000 1.255 30 D CA -0.077 53.904 54.000 -0.033 0.000 0.822 30 D CB 1.955 42.731 40.800 -0.039 0.000 1.656 30 D HN -0.069 nan 8.370 nan 0.000 0.511 31 G N 2.082 110.855 108.800 -0.044 0.000 2.712 31 G HA2 -0.111 3.848 3.960 -0.000 0.000 0.212 31 G HA3 -0.111 3.848 3.960 -0.000 0.000 0.212 31 G C 0.813 175.680 174.900 -0.054 0.000 1.142 31 G CA -0.112 44.964 45.100 -0.040 0.000 0.789 31 G HN 0.367 nan 8.290 nan 0.000 0.535 32 N N 1.723 120.369 118.700 -0.090 0.000 2.549 32 N HA 0.005 4.745 4.740 -0.000 0.000 0.267 32 N C 0.791 176.258 175.510 -0.071 0.000 1.182 32 N CA -0.307 52.665 53.050 -0.130 0.000 1.019 32 N CB -0.638 37.674 38.487 -0.291 0.000 1.380 32 N HN 0.543 nan 8.380 nan 0.000 0.505 33 N N 1.002 119.686 118.700 -0.027 0.000 2.346 33 N HA 0.030 4.769 4.740 -0.000 0.000 0.225 33 N C -0.651 174.879 175.510 0.034 0.000 1.144 33 N CA -0.280 52.773 53.050 0.006 0.000 0.837 33 N CB 0.210 38.701 38.487 0.006 0.000 1.069 33 N HN 0.140 nan 8.380 nan 0.000 0.487 34 K N 1.435 121.871 120.400 0.059 0.000 2.347 34 K HA 0.157 4.477 4.320 -0.000 0.000 0.262 34 K C -0.340 176.374 176.600 0.191 0.000 1.052 34 K CA -0.681 55.667 56.287 0.102 0.000 0.946 34 K CB 1.296 33.859 32.500 0.104 0.000 1.220 34 K HN 0.234 nan 8.250 nan 0.000 0.450 35 M N 1.945 121.613 119.600 0.114 0.000 2.252 35 M HA 0.044 4.524 4.480 -0.000 0.000 0.348 35 M C 0.687 176.993 176.300 0.009 0.000 1.334 35 M CA 1.578 56.940 55.300 0.104 0.000 1.071 35 M CB -0.131 32.491 32.600 0.036 0.000 1.763 35 M HN 0.971 nan 8.290 nan 0.000 0.452 36 G N 5.595 114.352 108.800 -0.073 0.000 2.136 36 G HA2 -0.341 3.618 3.960 -0.000 0.000 0.242 36 G HA3 -0.341 3.618 3.960 -0.000 0.000 0.242 36 G C 0.071 174.663 174.900 -0.514 0.000 0.989 36 G CA 0.698 45.508 45.100 -0.483 0.000 0.682 36 G HN 1.027 nan 8.290 nan 0.000 0.522 37 Y N -0.359 119.876 120.300 -0.108 0.000 2.384 37 Y HA 0.074 4.624 4.550 -0.000 0.000 0.289 37 Y C 2.099 177.992 175.900 -0.012 0.000 1.152 37 Y CA 1.386 59.470 58.100 -0.027 0.000 1.258 37 Y CB -0.851 37.648 38.460 0.064 0.000 0.979 37 Y HN 0.623 nan 8.280 nan 0.000 0.549 38 F N -0.574 118.959 119.950 -0.695 0.000 2.811 38 F HA 0.411 4.938 4.527 -0.000 0.000 0.301 38 F C 0.072 175.780 175.800 -0.153 0.000 1.151 38 F CA -1.096 56.660 58.000 -0.406 0.000 1.412 38 F CB -0.925 37.718 39.000 -0.596 0.000 1.113 38 F HN -0.177 nan 8.300 nan 0.000 0.579 39 V N 1.616 121.184 119.914 -0.577 0.000 2.583 39 V HA 0.101 4.221 4.120 -0.000 0.000 0.287 39 V C 0.501 176.508 176.094 -0.145 0.000 1.051 39 V CA -0.492 61.618 62.300 -0.316 0.000 1.010 39 V CB 1.071 32.641 31.823 -0.421 0.000 0.988 39 V HN 0.245 nan 8.190 nan 0.000 0.478 40 T N 8.007 122.517 114.554 -0.074 0.000 2.769 40 T HA 0.224 4.574 4.350 -0.000 0.000 0.293 40 T C -2.225 172.414 174.700 -0.103 0.000 0.931 40 T CA -0.493 61.572 62.100 -0.057 0.000 1.139 40 T CB 0.548 69.397 68.868 -0.032 0.000 0.881 40 T HN 0.504 nan 8.240 nan 0.000 0.532 41 P HA 0.290 nan 4.420 nan 0.000 0.271 41 P C 0.639 177.835 177.300 -0.174 0.000 1.216 41 P CA -0.585 62.465 63.100 -0.084 0.000 0.776 41 P CB 0.849 32.548 31.700 -0.001 0.000 0.881 42 R N 3.233 123.518 120.500 -0.360 0.000 2.075 42 R HA 0.049 4.389 4.340 -0.000 0.000 0.226 42 R C 0.400 176.309 176.300 -0.650 0.000 1.114 42 R CA 1.394 57.074 56.100 -0.700 0.000 0.972 42 R CB -0.154 29.294 30.300 -1.419 0.000 0.869 42 R HN 0.511 nan 8.270 nan 0.000 0.437 43 W N 0.364 121.679 121.300 0.025 0.000 2.600 43 W HA 0.315 4.975 4.660 -0.000 0.000 0.517 43 W C 1.416 177.948 176.519 0.021 0.000 1.750 43 W CA -0.843 56.517 57.345 0.026 0.000 1.805 43 W CB -0.315 29.165 29.460 0.033 0.000 2.314 43 W HN -0.107 nan 8.180 nan 0.000 0.726 44 K N 0.444 121.017 120.400 0.288 0.000 1.987 44 K HA -0.156 4.164 4.320 -0.000 0.000 0.216 44 K C 0.760 177.438 176.600 0.130 0.000 1.051 44 K CA 1.555 57.937 56.287 0.158 0.000 0.942 44 K CB -0.225 32.351 32.500 0.127 0.000 0.722 44 K HN 0.189 nan 8.250 nan 0.000 0.444 45 R N 0.349 120.937 120.500 0.146 0.000 2.832 45 R HA 0.299 4.639 4.340 -0.000 0.000 0.271 45 R C -0.797 175.586 176.300 0.140 0.000 0.996 45 R CA -1.085 55.081 56.100 0.111 0.000 0.977 45 R CB 0.989 31.338 30.300 0.082 0.000 1.168 45 R HN -0.042 nan 8.270 nan 0.000 0.482 46 L N 1.663 122.941 121.223 0.091 0.000 2.525 46 L HA 0.050 4.390 4.340 -0.000 0.000 0.278 46 L C 0.058 176.989 176.870 0.102 0.000 1.218 46 L CA 0.893 55.780 54.840 0.078 0.000 0.878 46 L CB 0.689 42.753 42.059 0.009 0.000 1.127 46 L HN 0.816 nan 8.230 nan 0.000 0.492 47 T N 0.198 114.844 114.554 0.153 0.000 2.927 47 T HA 0.288 4.638 4.350 -0.000 0.000 0.281 47 T C 0.795 175.529 174.700 0.056 0.000 0.998 47 T CA -0.294 61.894 62.100 0.146 0.000 1.019 47 T CB 1.113 70.138 68.868 0.262 0.000 1.061 47 T HN 0.744 nan 8.240 nan 0.000 0.518 48 E N -0.161 120.059 120.200 0.034 0.000 2.110 48 E HA -0.192 4.157 4.350 -0.000 0.000 0.193 48 E C 1.548 178.014 176.600 -0.224 0.000 0.988 48 E CA 1.017 57.356 56.400 -0.102 0.000 0.804 48 E CB -0.273 29.393 29.700 -0.057 0.000 0.745 48 E HN 0.766 nan 8.360 nan 0.000 0.458 49 Y N 1.611 121.822 120.300 -0.148 0.000 2.097 49 Y HA -0.248 4.302 4.550 -0.000 0.000 0.282 49 Y C 1.764 177.605 175.900 -0.098 0.000 1.152 49 Y CA 2.296 60.341 58.100 -0.092 0.000 1.136 49 Y CB -0.363 38.195 38.460 0.164 0.000 0.975 49 Y HN 0.054 nan 8.280 nan 0.000 0.498 50 E N 0.207 120.228 120.200 -0.299 0.000 2.051 50 E HA -0.161 4.188 4.350 -0.000 0.000 0.192 50 E C 2.430 178.814 176.600 -0.360 0.000 0.991 50 E CA 1.061 57.209 56.400 -0.421 0.000 0.799 50 E CB -0.401 29.198 29.700 -0.168 0.000 0.748 50 E HN 0.586 nan 8.360 nan 0.000 0.449 51 A N 1.179 123.839 122.820 -0.266 0.000 1.883 51 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 51 A C 2.151 179.574 177.584 -0.268 0.000 1.186 51 A CA 1.202 53.088 52.037 -0.253 0.000 0.624 51 A CB -0.655 18.234 19.000 -0.185 0.000 0.822 51 A HN 0.154 nan 8.150 nan 0.000 0.444 52 L N -0.938 120.086 121.223 -0.331 0.000 2.478 52 L HA -0.044 4.296 4.340 -0.000 0.000 0.223 52 L C 2.134 178.854 176.870 -0.250 0.000 1.140 52 L CA 1.260 55.908 54.840 -0.320 0.000 0.842 52 L CB -0.352 41.391 42.059 -0.526 0.000 0.953 52 L HN 0.380 nan 8.230 nan 0.000 0.452 53 T N -1.833 112.540 114.554 -0.303 0.000 3.114 53 T HA 0.120 4.469 4.350 -0.000 0.000 0.240 53 T C 0.753 175.305 174.700 -0.247 0.000 0.983 53 T CA -0.181 61.762 62.100 -0.263 0.000 1.151 53 T CB 0.258 68.909 68.868 -0.362 0.000 0.974 53 T HN -0.152 nan 8.240 nan 0.000 0.442 54 V N 3.420 123.124 119.914 -0.349 0.000 2.557 54 V HA 0.023 4.143 4.120 -0.000 0.000 0.301 54 V C 0.305 176.166 176.094 -0.388 0.000 1.026 54 V CA 0.437 62.472 62.300 -0.441 0.000 1.137 54 V CB -1.077 30.374 31.823 -0.621 0.000 0.917 54 V HN 0.665 nan 8.190 nan 0.000 0.484 55 Y N 1.277 121.416 120.300 -0.270 0.000 4.912 55 Y HA -0.295 4.254 4.550 -0.000 0.000 0.252 55 Y C 1.675 177.513 175.900 -0.104 0.000 0.965 55 Y CA 0.604 58.490 58.100 -0.357 0.000 1.978 55 Y CB -2.212 36.055 38.460 -0.323 0.000 1.477 55 Y HN 0.674 nan 8.280 nan 0.000 0.606 56 A N -0.007 122.847 122.820 0.057 0.000 1.930 56 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 56 A C 1.388 179.018 177.584 0.077 0.000 1.175 56 A CA 1.330 53.394 52.037 0.044 0.000 0.627 56 A CB -0.235 18.761 19.000 -0.006 0.000 0.815 56 A HN 0.534 nan 8.150 nan 0.000 0.443 57 Q N 1.029 120.891 119.800 0.104 0.000 2.281 57 Q HA 0.158 4.498 4.340 -0.000 0.000 0.267 57 Q C -2.132 173.981 176.000 0.188 0.000 1.053 57 Q CA -1.866 53.966 55.803 0.049 0.000 0.905 57 Q CB 0.762 29.400 28.738 -0.166 0.000 1.195 57 Q HN 0.250 nan 8.270 nan 0.000 0.398 58 P HA 0.002 nan 4.420 nan 0.000 0.249 58 P C -0.987 176.499 177.300 0.310 0.000 1.686 58 P CA -0.057 63.200 63.100 0.262 0.000 0.873 58 P CB -0.076 31.804 31.700 0.300 0.000 1.828 59 N N 1.008 119.865 118.700 0.262 0.000 2.518 59 N HA 0.271 5.010 4.740 -0.000 0.000 0.266 59 N C 0.554 175.992 175.510 -0.120 0.000 1.196 59 N CA 0.012 53.127 53.050 0.108 0.000 0.947 59 N CB 0.747 39.314 38.487 0.133 0.000 1.098 59 N HN 0.198 nan 8.380 nan 0.000 0.450 60 A N 0.713 123.265 122.820 -0.447 0.000 2.257 60 A HA 0.205 4.525 4.320 -0.000 0.000 0.289 60 A C 0.865 178.296 177.584 -0.255 0.000 1.095 60 A CA -0.467 51.360 52.037 -0.349 0.000 0.836 60 A CB 0.214 18.985 19.000 -0.382 0.000 1.111 60 A HN 0.744 nan 8.150 nan 0.000 0.497 61 D N -0.162 120.228 120.400 -0.016 0.000 2.265 61 D HA -0.217 4.423 4.640 -0.000 0.000 0.208 61 D C 1.323 177.699 176.300 0.126 0.000 0.977 61 D CA 1.543 55.589 54.000 0.077 0.000 0.871 61 D CB -0.455 40.426 40.800 0.135 0.000 0.925 61 D HN 0.793 nan 8.370 nan 0.000 0.485 62 W N 0.593 121.939 121.300 0.078 0.000 2.961 62 W HA 0.268 4.928 4.660 -0.000 0.000 0.240 62 W C -0.158 176.444 176.519 0.138 0.000 1.305 62 W CA -0.586 56.813 57.345 0.090 0.000 1.465 62 W CB -0.684 28.811 29.460 0.058 0.000 1.135 62 W HN -0.095 nan 8.180 nan 0.000 0.688 63 I N 2.007 122.493 120.570 -0.140 0.000 2.390 63 I HA 0.342 4.512 4.170 -0.000 0.000 0.283 63 I C 0.702 176.911 176.117 0.153 0.000 1.016 63 I CA -1.078 60.208 61.300 -0.023 0.000 1.151 63 I CB 1.136 38.997 38.000 -0.232 0.000 1.293 63 I HN -0.156 nan 8.210 nan 0.000 0.458 64 A N 4.878 127.848 122.820 0.250 0.000 2.568 64 A HA 0.195 4.515 4.320 -0.000 0.000 0.273 64 A C 1.442 179.181 177.584 0.259 0.000 0.978 64 A CA 1.339 53.498 52.037 0.203 0.000 0.946 64 A CB -0.723 18.307 19.000 0.050 0.000 0.842 64 A HN 1.357 nan 8.150 nan 0.000 0.484 65 G N 1.738 110.697 108.800 0.265 0.000 2.213 65 G HA2 0.045 4.005 3.960 -0.000 0.000 0.236 65 G HA3 0.045 4.005 3.960 -0.000 0.000 0.236 65 G C 1.071 176.271 174.900 0.500 0.000 0.991 65 G CA 0.391 45.738 45.100 0.411 0.000 0.629 65 G HN 2.213 nan 8.290 nan 0.000 0.517 66 G N -0.322 108.713 108.800 0.391 0.000 2.491 66 G HA2 0.508 4.468 3.960 -0.000 0.000 0.242 66 G HA3 0.508 4.468 3.960 -0.000 0.000 0.242 66 G C 1.011 175.953 174.900 0.071 0.000 1.266 66 G CA -0.028 45.240 45.100 0.280 0.000 0.844 66 G HN 0.626 nan 8.290 nan 0.000 0.571 67 L N 0.731 121.919 121.223 -0.058 0.000 2.590 67 L HA 0.202 4.542 4.340 -0.000 0.000 0.227 67 L C 1.047 177.876 176.870 -0.068 0.000 1.099 67 L CA -0.235 54.521 54.840 -0.140 0.000 0.872 67 L CB -0.030 41.809 42.059 -0.367 0.000 1.088 67 L HN 0.417 nan 8.230 nan 0.000 0.479 68 D N 0.216 120.578 120.400 -0.065 0.000 2.447 68 D HA 0.132 4.772 4.640 -0.000 0.000 0.265 68 D C -0.795 175.533 176.300 0.047 0.000 1.250 68 D CA -0.187 53.764 54.000 -0.081 0.000 1.046 68 D CB 1.114 41.801 40.800 -0.188 0.000 1.095 68 D HN 0.024 nan 8.370 nan 0.000 0.555 69 W N -1.253 120.021 121.300 -0.044 0.000 3.083 69 W HA 0.503 5.163 4.660 -0.000 0.000 0.333 69 W C -0.233 176.300 176.519 0.024 0.000 1.217 69 W CA -0.809 56.542 57.345 0.010 0.000 1.170 69 W CB 0.176 29.639 29.460 0.005 0.000 1.437 69 W HN 0.774 nan 8.180 nan 0.000 0.557 70 G N 1.530 110.590 108.800 0.432 0.000 2.746 70 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.685 70 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.685 70 G C -0.984 173.990 174.900 0.122 0.000 1.350 70 G CA -0.256 44.994 45.100 0.251 0.000 0.837 70 G HN 0.815 nan 8.290 nan 0.000 0.564 71 D N -0.712 119.705 120.400 0.028 0.000 2.377 71 D HA 0.434 5.074 4.640 -0.000 0.000 0.245 71 D C 0.716 177.002 176.300 -0.023 0.000 1.196 71 D CA -0.323 53.670 54.000 -0.011 0.000 0.962 71 D CB 0.375 41.160 40.800 -0.024 0.000 1.127 71 D HN 0.425 nan 8.370 nan 0.000 0.471 72 W N -0.376 121.069 121.300 0.241 0.000 2.112 72 W HA 0.065 4.725 4.660 -0.000 0.000 0.349 72 W C 2.080 178.627 176.519 0.046 0.000 1.289 72 W CA -0.145 57.282 57.345 0.137 0.000 1.256 72 W CB 0.429 29.977 29.460 0.148 0.000 1.148 72 W HN 0.396 nan 8.180 nan 0.000 0.590 73 T N -1.777 112.949 114.554 0.286 0.000 2.942 73 T HA -0.099 4.251 4.350 -0.000 0.000 0.265 73 T C 0.427 175.178 174.700 0.084 0.000 1.062 73 T CA 0.694 62.868 62.100 0.124 0.000 1.139 73 T CB 0.071 68.983 68.868 0.072 0.000 0.883 73 T HN 0.477 nan 8.240 nan 0.000 0.468 74 Q N 0.177 120.025 119.800 0.079 0.000 2.271 74 Q HA 0.473 4.813 4.340 -0.000 0.000 0.268 74 Q C -1.580 174.406 176.000 -0.024 0.000 1.021 74 Q CA -0.806 54.993 55.803 -0.006 0.000 0.802 74 Q CB 1.755 30.448 28.738 -0.076 0.000 1.282 74 Q HN 0.277 nan 8.270 nan 0.000 0.431 75 K N 1.865 122.265 120.400 -0.000 0.000 2.354 75 K HA 0.488 4.808 4.320 -0.000 0.000 0.238 75 K C -0.693 175.905 176.600 -0.003 0.000 1.068 75 K CA -0.775 55.541 56.287 0.049 0.000 0.925 75 K CB 0.888 33.492 32.500 0.174 0.000 1.286 75 K HN 0.319 nan 8.250 nan 0.000 0.500 76 F N 1.170 121.092 119.950 -0.046 0.000 2.440 76 F HA 0.068 4.595 4.527 -0.000 0.000 0.323 76 F C 1.365 177.159 175.800 -0.009 0.000 1.192 76 F CA -0.040 57.950 58.000 -0.017 0.000 1.252 76 F CB 0.244 39.252 39.000 0.013 0.000 1.214 76 F HN 0.247 nan 8.300 nan 0.000 0.578 77 H N 0.935 120.122 119.070 0.195 0.000 3.034 77 H HA 0.180 4.736 4.556 -0.000 0.000 0.324 77 H C 1.130 176.525 175.328 0.113 0.000 1.015 77 H CA 1.475 57.589 56.048 0.111 0.000 1.429 77 H CB 0.359 30.169 29.762 0.080 0.000 1.429 77 H HN 0.857 nan 8.280 nan 0.000 0.585 78 G N 2.048 110.942 108.800 0.158 0.000 2.313 78 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.215 78 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.215 78 G C 0.964 175.912 174.900 0.081 0.000 1.023 78 G CA 0.258 45.422 45.100 0.107 0.000 0.626 78 G HN 1.306 nan 8.290 nan 0.000 0.503 79 G N -0.643 108.219 108.800 0.103 0.000 2.211 79 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.201 79 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.201 79 G C 0.279 175.257 174.900 0.130 0.000 0.997 79 G CA 1.018 46.176 45.100 0.096 0.000 0.652 79 G HN 0.928 nan 8.290 nan 0.000 0.500 80 R N 2.081 122.656 120.500 0.124 0.000 2.537 80 R HA 0.227 4.567 4.340 -0.000 0.000 0.281 80 R C -1.898 174.555 176.300 0.255 0.000 0.988 80 R CA -0.415 55.736 56.100 0.085 0.000 1.077 80 R CB 0.355 30.532 30.300 -0.205 0.000 0.932 80 R HN 0.221 nan 8.270 nan 0.000 0.409 81 P HA 0.029 nan 4.420 nan 0.000 0.274 81 P C -0.026 177.399 177.300 0.208 0.000 1.231 81 P CA -0.154 63.211 63.100 0.441 0.000 0.790 81 P CB 0.946 33.096 31.700 0.750 0.000 0.951 82 S N 0.393 115.928 115.700 -0.276 0.000 2.365 82 S HA -0.096 4.374 4.470 -0.000 0.000 0.225 82 S C 0.443 174.652 174.600 -0.652 0.000 1.039 82 S CA 1.159 58.919 58.200 -0.734 0.000 1.033 82 S CB -0.318 61.929 63.200 -1.589 0.000 0.887 82 S HN 0.559 nan 8.310 nan 0.000 0.447 83 W N -0.209 120.905 121.300 -0.310 0.000 3.022 83 W HA 0.617 5.276 4.660 -0.000 0.000 0.335 83 W C 0.086 176.745 176.519 0.233 0.000 1.133 83 W CA -0.884 56.418 57.345 -0.071 0.000 1.219 83 W CB 1.539 30.910 29.460 -0.149 0.000 1.409 83 W HN 0.186 nan 8.180 nan 0.000 0.507 84 G N 1.196 110.242 108.800 0.410 0.000 2.646 84 G HA2 0.130 4.090 3.960 -0.000 0.000 0.291 84 G HA3 0.130 4.090 3.960 -0.000 0.000 0.291 84 G C 0.139 175.231 174.900 0.319 0.000 1.445 84 G CA -0.633 44.733 45.100 0.443 0.000 0.814 84 G HN 0.361 nan 8.290 nan 0.000 0.495 85 N N 0.252 119.166 118.700 0.355 0.000 2.289 85 N HA -0.118 4.622 4.740 -0.000 0.000 0.184 85 N C 1.903 177.574 175.510 0.268 0.000 1.016 85 N CA 1.462 54.697 53.050 0.309 0.000 0.872 85 N CB 0.121 38.796 38.487 0.314 0.000 0.973 85 N HN 0.878 nan 8.380 nan 0.000 0.433 86 E N 0.850 121.203 120.200 0.254 0.000 2.463 86 E HA -0.104 4.245 4.350 -0.000 0.000 0.201 86 E C 1.009 177.727 176.600 0.197 0.000 1.045 86 E CA 1.140 57.660 56.400 0.199 0.000 0.872 86 E CB -0.457 29.343 29.700 0.166 0.000 0.797 86 E HN 0.314 nan 8.360 nan 0.000 0.538 87 T N -2.378 112.323 114.554 0.244 0.000 3.129 87 T HA 0.069 4.419 4.350 -0.000 0.000 0.251 87 T C 0.469 175.349 174.700 0.301 0.000 1.117 87 T CA 0.295 62.566 62.100 0.285 0.000 1.034 87 T CB 0.598 69.664 68.868 0.330 0.000 0.968 87 T HN 0.077 nan 8.240 nan 0.000 0.526 88 T N -0.001 114.687 114.554 0.223 0.000 2.942 88 T HA 0.292 4.641 4.350 -0.000 0.000 0.327 88 T C -0.003 174.817 174.700 0.199 0.000 1.360 88 T CA -0.595 61.569 62.100 0.106 0.000 1.055 88 T CB 1.893 70.628 68.868 -0.221 0.000 1.261 88 T HN -0.084 nan 8.240 nan 0.000 0.485 89 E N 2.119 122.472 120.200 0.254 0.000 2.208 89 E HA 0.099 4.449 4.350 -0.000 0.000 0.193 89 E C 0.763 177.525 176.600 0.271 0.000 0.988 89 E CA 0.449 57.007 56.400 0.265 0.000 0.828 89 E CB 0.034 29.892 29.700 0.263 0.000 0.763 89 E HN 0.569 nan 8.360 nan 0.000 0.478 90 L N 2.028 123.390 121.223 0.232 0.000 2.461 90 L HA 0.102 4.442 4.340 -0.000 0.000 0.272 90 L C 0.798 177.794 176.870 0.211 0.000 1.197 90 L CA 0.213 55.181 54.840 0.214 0.000 0.836 90 L CB 0.290 42.464 42.059 0.192 0.000 1.105 90 L HN -0.157 nan 8.230 nan 0.000 0.477 91 R N 0.933 121.423 120.500 -0.017 0.000 2.854 91 R HA 0.701 5.040 4.340 -0.000 0.000 0.271 91 R C -0.640 175.221 176.300 -0.732 0.000 0.994 91 R CA -0.591 55.206 56.100 -0.505 0.000 0.945 91 R CB 2.242 31.892 30.300 -1.083 0.000 1.194 91 R HN 0.648 nan 8.270 nan 0.000 0.476 92 T N -1.027 113.014 114.554 -0.855 0.000 2.769 92 T HA 0.198 4.548 4.350 -0.000 0.000 0.306 92 T C 0.401 174.962 174.700 -0.231 0.000 1.400 92 T CA -0.504 61.281 62.100 -0.524 0.000 1.007 92 T CB 1.551 69.879 68.868 -0.900 0.000 1.392 92 T HN 0.114 nan 8.240 nan 0.000 0.500 93 V N 1.277 121.193 119.914 0.002 0.000 2.871 93 V HA 0.246 4.366 4.120 -0.000 0.000 0.256 93 V C 0.379 176.472 176.094 -0.002 0.000 1.082 93 V CA 1.389 63.734 62.300 0.075 0.000 1.105 93 V CB -0.114 31.759 31.823 0.083 0.000 0.713 93 V HN 0.809 nan 8.190 nan 0.000 0.473 94 D N -2.636 117.698 120.400 -0.110 0.000 2.548 94 D HA 0.093 4.733 4.640 -0.000 0.000 0.214 94 D C -0.315 175.924 176.300 -0.101 0.000 1.345 94 D CA -0.541 53.454 54.000 -0.008 0.000 0.945 94 D CB 0.538 41.398 40.800 0.100 0.000 1.499 94 D HN 0.102 nan 8.370 nan 0.000 0.579 95 W N 2.327 123.595 121.300 -0.053 0.000 2.699 95 W HA 0.072 4.732 4.660 -0.000 0.000 0.249 95 W C 1.476 177.788 176.519 -0.344 0.000 1.280 95 W CA -0.058 57.157 57.345 -0.217 0.000 1.345 95 W CB 0.032 29.285 29.460 -0.346 0.000 1.128 95 W HN 0.382 nan 8.180 nan 0.000 0.642 96 F N 0.031 120.048 119.950 0.112 0.000 2.732 96 F HA 0.111 4.638 4.527 -0.000 0.000 0.303 96 F C 1.827 177.574 175.800 -0.089 0.000 1.110 96 F CA 0.501 58.467 58.000 -0.057 0.000 1.355 96 F CB -0.313 38.537 39.000 -0.250 0.000 1.081 96 F HN -0.216 nan 8.300 nan 0.000 0.565 97 K N -0.534 119.924 120.400 0.096 0.000 2.155 97 K HA -0.130 4.190 4.320 -0.000 0.000 0.203 97 K C 1.028 177.649 176.600 0.035 0.000 1.052 97 K CA 0.392 56.698 56.287 0.032 0.000 0.948 97 K CB -0.288 32.219 32.500 0.011 0.000 0.728 97 K HN 0.293 nan 8.250 nan 0.000 0.448 98 H N 1.622 120.689 119.070 -0.006 0.000 3.038 98 H HA -0.037 4.519 4.556 -0.000 0.000 0.338 98 H C -0.509 174.849 175.328 0.050 0.000 1.041 98 H CA 0.613 56.673 56.048 0.019 0.000 1.394 98 H CB 0.510 30.292 29.762 0.034 0.000 1.357 98 H HN -0.064 nan 8.280 nan 0.000 0.600 99 R N 3.548 123.736 120.500 -0.520 0.000 2.533 99 R HA 0.070 4.410 4.340 -0.000 0.000 0.288 99 R C -1.124 175.000 176.300 -0.295 0.000 1.039 99 R CA -0.901 55.057 56.100 -0.236 0.000 0.909 99 R CB 1.392 31.638 30.300 -0.090 0.000 1.195 99 R HN 0.733 nan 8.270 nan 0.000 0.438 100 D N 3.910 124.239 120.400 -0.118 0.000 2.358 100 D HA 0.126 4.766 4.640 -0.000 0.000 0.258 100 D C -1.505 174.823 176.300 0.047 0.000 1.223 100 D CA -1.922 52.060 54.000 -0.030 0.000 0.886 100 D CB 1.352 42.108 40.800 -0.073 0.000 1.120 100 D HN 0.107 nan 8.370 nan 0.000 0.482 101 P HA -0.077 nan 4.420 nan 0.000 0.221 101 P C 1.104 178.395 177.300 -0.016 0.000 1.145 101 P CA 0.889 64.092 63.100 0.172 0.000 0.795 101 P CB 0.197 31.996 31.700 0.165 0.000 0.775 102 L N -1.756 119.440 121.223 -0.045 0.000 2.592 102 L HA 0.169 4.509 4.340 -0.000 0.000 0.227 102 L C 0.501 177.241 176.870 -0.216 0.000 1.127 102 L CA -0.011 54.771 54.840 -0.097 0.000 0.884 102 L CB -0.468 41.584 42.059 -0.011 0.000 1.065 102 L HN -0.101 nan 8.230 nan 0.000 0.457 103 R N 0.786 121.029 120.500 -0.427 0.000 3.333 103 R HA -0.180 4.159 4.340 -0.000 0.000 0.256 103 R C -0.311 175.695 176.300 -0.490 0.000 1.010 103 R CA 0.376 55.954 56.100 -0.870 0.000 0.680 103 R CB -1.810 28.232 30.300 -0.430 0.000 1.102 103 R HN 0.395 nan 8.270 nan 0.000 0.440 104 R N 1.736 122.064 120.500 -0.286 0.000 2.210 104 R HA 0.172 4.512 4.340 -0.000 0.000 0.338 104 R C 0.581 177.176 176.300 0.492 0.000 1.062 104 R CA -0.278 55.894 56.100 0.121 0.000 0.902 104 R CB 0.489 30.906 30.300 0.196 0.000 1.050 104 R HN 0.282 nan 8.270 nan 0.000 0.461 105 W N 2.235 123.743 121.300 0.346 0.000 2.568 105 W HA 0.244 4.904 4.660 -0.000 0.000 0.396 105 W C 1.189 177.963 176.519 0.425 0.000 1.554 105 W CA -0.921 56.673 57.345 0.415 0.000 1.605 105 W CB -0.410 29.247 29.460 0.329 0.000 1.543 105 W HN 0.491 nan 8.180 nan 0.000 0.692 106 H N 0.867 120.220 119.070 0.472 0.000 2.319 106 H HA -0.192 4.364 4.556 -0.000 0.000 0.297 106 H C 2.098 177.319 175.328 -0.178 0.000 1.097 106 H CA 3.261 59.438 56.048 0.215 0.000 1.285 106 H CB -0.432 29.478 29.762 0.247 0.000 1.368 106 H HN 0.525 nan 8.280 nan 0.000 0.495 107 A N 1.292 123.834 122.820 -0.463 0.000 1.851 107 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 107 A C -0.061 177.194 177.584 -0.549 0.000 1.195 107 A CA 1.887 53.566 52.037 -0.598 0.000 0.622 107 A CB -1.521 16.861 19.000 -1.031 0.000 0.831 107 A HN 0.426 nan 8.150 nan 0.000 0.444 108 P HA -0.157 nan 4.420 nan 0.000 0.218 108 P C 1.401 178.519 177.300 -0.303 0.000 1.149 108 P CA 1.215 64.070 63.100 -0.408 0.000 0.817 108 P CB -0.161 31.321 31.700 -0.363 0.000 0.785 109 Y N 1.187 121.197 120.300 -0.484 0.000 2.114 109 Y HA -0.194 4.356 4.550 -0.000 0.000 0.284 109 Y C 2.044 177.644 175.900 -0.499 0.000 1.143 109 Y CA 1.548 59.293 58.100 -0.592 0.000 1.135 109 Y CB -1.072 36.731 38.460 -1.095 0.000 0.980 109 Y HN -0.184 nan 8.280 nan 0.000 0.499 110 V N -0.801 118.781 119.914 -0.553 0.000 2.667 110 V HA -0.161 3.959 4.120 -0.000 0.000 0.252 110 V C 2.248 178.161 176.094 -0.303 0.000 1.065 110 V CA 2.015 64.037 62.300 -0.464 0.000 1.083 110 V CB -0.944 30.706 31.823 -0.287 0.000 0.692 110 V HN 0.370 nan 8.190 nan 0.000 0.468 111 K N 0.692 120.935 120.400 -0.261 0.000 2.002 111 K HA -0.233 4.087 4.320 -0.000 0.000 0.209 111 K C 1.904 178.408 176.600 -0.160 0.000 1.048 111 K CA 2.278 58.462 56.287 -0.172 0.000 0.930 111 K CB -0.334 32.068 32.500 -0.162 0.000 0.714 111 K HN 0.501 nan 8.250 nan 0.000 0.438 112 D N 0.473 120.747 120.400 -0.211 0.000 2.117 112 D HA -0.156 4.483 4.640 -0.000 0.000 0.197 112 D C 1.772 177.979 176.300 -0.156 0.000 0.987 112 D CA 1.154 55.055 54.000 -0.165 0.000 0.829 112 D CB -0.058 40.636 40.800 -0.175 0.000 0.961 112 D HN 0.254 nan 8.370 nan 0.000 0.460 113 K N 0.389 120.613 120.400 -0.293 0.000 2.097 113 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 113 K C 1.962 178.536 176.600 -0.044 0.000 1.050 113 K CA 1.042 57.193 56.287 -0.226 0.000 0.938 113 K CB 0.009 32.246 32.500 -0.438 0.000 0.718 113 K HN 0.042 nan 8.250 nan 0.000 0.442 114 A N 1.363 124.155 122.820 -0.046 0.000 1.902 114 A HA -0.191 4.128 4.320 -0.000 0.000 0.217 114 A C 1.784 179.446 177.584 0.130 0.000 1.181 114 A CA 1.640 53.727 52.037 0.082 0.000 0.623 114 A CB -0.433 18.588 19.000 0.035 0.000 0.818 114 A HN 0.443 nan 8.150 nan 0.000 0.443 115 E N -0.209 120.027 120.200 0.060 0.000 2.077 115 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 115 E C 1.964 178.658 176.600 0.156 0.000 0.989 115 E CA 1.475 57.920 56.400 0.075 0.000 0.800 115 E CB -0.221 29.489 29.700 0.016 0.000 0.746 115 E HN 0.748 nan 8.360 nan 0.000 0.452 116 E N 0.310 120.608 120.200 0.163 0.000 2.110 116 E HA -0.168 4.181 4.350 -0.000 0.000 0.193 116 E C 1.648 178.466 176.600 0.363 0.000 0.988 116 E CA 0.821 57.364 56.400 0.237 0.000 0.804 116 E CB -0.180 29.635 29.700 0.192 0.000 0.745 116 E HN 0.434 nan 8.360 nan 0.000 0.458 117 W N 1.568 122.920 121.300 0.088 0.000 2.378 117 W HA -0.165 4.495 4.660 -0.000 0.000 0.313 117 W C 1.922 178.496 176.519 0.092 0.000 1.197 117 W CA 0.676 58.070 57.345 0.082 0.000 1.304 117 W CB 0.076 29.558 29.460 0.037 0.000 1.148 117 W HN -0.053 nan 8.180 nan 0.000 0.494 118 R N -0.552 120.008 120.500 0.101 0.000 2.096 118 R HA -0.225 4.115 4.340 -0.000 0.000 0.235 118 R C 2.093 178.400 176.300 0.012 0.000 1.127 118 R CA 1.650 57.699 56.100 -0.086 0.000 0.968 118 R CB -1.239 29.057 30.300 -0.007 0.000 0.861 118 R HN 0.315 nan 8.270 nan 0.000 0.440 119 Y N 1.939 122.256 120.300 0.028 0.000 2.314 119 Y HA -0.124 4.426 4.550 -0.000 0.000 0.293 119 Y C 2.150 178.126 175.900 0.126 0.000 1.129 119 Y CA 1.250 59.392 58.100 0.070 0.000 1.201 119 Y CB -0.370 38.151 38.460 0.101 0.000 0.999 119 Y HN -0.110 nan 8.280 nan 0.000 0.541 120 T N 0.291 114.876 114.554 0.052 0.000 2.720 120 T HA -0.218 4.132 4.350 -0.000 0.000 0.268 120 T C 1.736 176.321 174.700 -0.192 0.000 1.037 120 T CA 1.698 63.822 62.100 0.040 0.000 1.144 120 T CB -0.472 68.625 68.868 0.381 0.000 0.864 120 T HN 0.516 nan 8.240 nan 0.000 0.444 121 D N 0.466 120.694 120.400 -0.287 0.000 2.144 121 D HA -0.107 4.533 4.640 -0.000 0.000 0.199 121 D C 2.355 178.489 176.300 -0.277 0.000 0.984 121 D CA 1.024 54.807 54.000 -0.362 0.000 0.834 121 D CB 0.016 40.513 40.800 -0.505 0.000 0.955 121 D HN 0.217 nan 8.370 nan 0.000 0.465 122 R N -0.806 119.559 120.500 -0.226 0.000 2.066 122 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 122 R C 2.349 178.499 176.300 -0.249 0.000 1.131 122 R CA 1.221 57.221 56.100 -0.167 0.000 0.955 122 R CB -0.598 29.682 30.300 -0.034 0.000 0.851 122 R HN 0.198 nan 8.270 nan 0.000 0.432 123 F N 0.967 120.567 119.950 -0.584 0.000 2.095 123 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 123 F C 1.568 177.038 175.800 -0.550 0.000 1.104 123 F CA 1.565 59.139 58.000 -0.710 0.000 1.232 123 F CB -0.360 37.839 39.000 -1.334 0.000 0.987 123 F HN -0.046 nan 8.300 nan 0.000 0.475 124 L N -0.021 120.693 121.223 -0.848 0.000 2.083 124 L HA -0.233 4.107 4.340 -0.000 0.000 0.209 124 L C 2.501 179.142 176.870 -0.382 0.000 1.083 124 L CA 1.533 55.835 54.840 -0.897 0.000 0.752 124 L CB -0.853 40.713 42.059 -0.822 0.000 0.899 124 L HN 0.285 nan 8.230 nan 0.000 0.433 125 Q N -0.542 119.099 119.800 -0.265 0.000 2.230 125 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 125 Q C 2.250 178.176 176.000 -0.123 0.000 0.963 125 Q CA 1.181 56.913 55.803 -0.119 0.000 0.866 125 Q CB -0.173 28.501 28.738 -0.107 0.000 0.931 125 Q HN 0.589 nan 8.270 nan 0.000 0.452 126 G N -0.416 108.261 108.800 -0.204 0.000 2.453 126 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.215 126 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.215 126 G C 1.105 175.893 174.900 -0.187 0.000 1.147 126 G CA 0.087 45.087 45.100 -0.166 0.000 0.802 126 G HN 0.313 nan 8.290 nan 0.000 0.535 127 Y N 2.798 122.817 120.300 -0.469 0.000 2.163 127 Y HA -0.189 4.361 4.550 -0.000 0.000 0.288 127 Y C 3.167 178.985 175.900 -0.138 0.000 1.136 127 Y CA 2.095 59.948 58.100 -0.412 0.000 1.147 127 Y CB -0.075 37.922 38.460 -0.773 0.000 0.987 127 Y HN 0.303 nan 8.280 nan 0.000 0.509 128 S N 0.255 116.050 115.700 0.158 0.000 2.355 128 S HA -0.184 4.286 4.470 -0.000 0.000 0.222 128 S C 2.216 176.782 174.600 -0.056 0.000 1.031 128 S CA 0.926 59.181 58.200 0.092 0.000 0.993 128 S CB -1.155 62.140 63.200 0.158 0.000 0.859 128 S HN 0.487 nan 8.310 nan 0.000 0.453 129 A N 1.564 124.348 122.820 -0.060 0.000 2.015 129 A HA -0.045 4.274 4.320 -0.000 0.000 0.219 129 A C 1.889 179.413 177.584 -0.100 0.000 1.163 129 A CA 1.637 53.630 52.037 -0.073 0.000 0.646 129 A CB -0.802 18.161 19.000 -0.062 0.000 0.806 129 A HN 0.504 nan 8.150 nan 0.000 0.448 130 D N -1.300 119.013 120.400 -0.143 0.000 2.355 130 D HA 0.200 4.840 4.640 -0.000 0.000 0.218 130 D C 1.320 177.503 176.300 -0.194 0.000 1.004 130 D CA 1.044 54.948 54.000 -0.160 0.000 0.880 130 D CB -0.198 40.495 40.800 -0.179 0.000 0.911 130 D HN 0.488 nan 8.370 nan 0.000 0.528 131 G N 1.161 109.830 108.800 -0.218 0.000 2.249 131 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.273 131 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.273 131 G C 0.926 175.665 174.900 -0.269 0.000 1.036 131 G CA 0.659 45.636 45.100 -0.206 0.000 0.824 131 G HN 0.441 nan 8.290 nan 0.000 0.504 132 Q N -1.175 118.330 119.800 -0.491 0.000 2.437 132 Q HA 0.050 4.390 4.340 -0.000 0.000 0.210 132 Q C 2.540 178.346 176.000 -0.324 0.000 0.972 132 Q CA 1.005 56.511 55.803 -0.496 0.000 0.903 132 Q CB -0.031 28.230 28.738 -0.795 0.000 0.967 132 Q HN 0.680 nan 8.270 nan 0.000 0.486 133 I N 0.984 121.392 120.570 -0.270 0.000 2.454 133 I HA -0.238 3.931 4.170 -0.000 0.000 0.254 133 I C 1.821 177.952 176.117 0.023 0.000 1.156 133 I CA 1.228 62.542 61.300 0.023 0.000 1.433 133 I CB -0.054 37.980 38.000 0.057 0.000 1.082 133 I HN 0.016 nan 8.210 nan 0.000 0.432 134 R N 0.516 120.997 120.500 -0.033 0.000 2.117 134 R HA -0.141 4.199 4.340 -0.000 0.000 0.243 134 R C 1.946 178.260 176.300 0.023 0.000 1.143 134 R CA 1.519 57.614 56.100 -0.007 0.000 0.968 134 R CB -0.625 29.656 30.300 -0.031 0.000 0.863 134 R HN 0.473 nan 8.270 nan 0.000 0.444 135 A N 0.357 123.191 122.820 0.023 0.000 2.278 135 A HA 0.102 4.422 4.320 -0.000 0.000 0.212 135 A C 0.793 178.432 177.584 0.092 0.000 1.213 135 A CA -0.215 51.848 52.037 0.044 0.000 0.840 135 A CB -0.137 18.876 19.000 0.022 0.000 0.866 135 A HN 0.187 nan 8.150 nan 0.000 0.489 136 M N 1.372 121.051 119.600 0.132 0.000 2.180 136 M HA 0.139 4.619 4.480 -0.000 0.000 0.358 136 M C -0.027 176.404 176.300 0.219 0.000 1.233 136 M CA -0.438 54.984 55.300 0.203 0.000 1.114 136 M CB 0.406 33.161 32.600 0.258 0.000 1.594 136 M HN 0.367 nan 8.290 nan 0.000 0.467 137 N N 6.121 124.985 118.700 0.273 0.000 2.411 137 N HA 0.020 4.760 4.740 -0.000 0.000 0.265 137 N C -2.156 173.530 175.510 0.294 0.000 1.266 137 N CA -0.787 52.440 53.050 0.294 0.000 0.889 137 N CB 1.059 39.802 38.487 0.427 0.000 1.069 137 N HN 0.449 nan 8.380 nan 0.000 0.476 138 P HA -0.090 nan 4.420 nan 0.000 0.215 138 P C 1.063 178.490 177.300 0.213 0.000 1.153 138 P CA 1.526 64.746 63.100 0.199 0.000 0.853 138 P CB 0.206 31.998 31.700 0.152 0.000 0.788 139 T N -1.538 113.149 114.554 0.221 0.000 2.777 139 T HA -0.172 4.178 4.350 -0.000 0.000 0.266 139 T C 1.430 176.300 174.700 0.283 0.000 1.040 139 T CA 0.845 63.081 62.100 0.226 0.000 1.141 139 T CB -0.896 68.112 68.868 0.233 0.000 0.868 139 T HN 0.287 nan 8.240 nan 0.000 0.444 140 W N 2.923 124.252 121.300 0.047 0.000 2.355 140 W HA -0.143 4.517 4.660 -0.000 0.000 0.309 140 W C 2.372 179.022 176.519 0.218 0.000 1.206 140 W CA 1.288 58.617 57.345 -0.028 0.000 1.284 140 W CB -0.365 28.844 29.460 -0.419 0.000 1.145 140 W HN 0.160 nan 8.180 nan 0.000 0.502 141 R N 0.620 121.251 120.500 0.217 0.000 2.070 141 R HA -0.175 4.165 4.340 -0.000 0.000 0.232 141 R C 1.769 178.208 176.300 0.231 0.000 1.138 141 R CA 2.284 58.501 56.100 0.195 0.000 0.936 141 R CB -0.783 29.674 30.300 0.261 0.000 0.839 141 R HN 0.008 nan 8.270 nan 0.000 0.429 142 D N -0.416 120.117 120.400 0.221 0.000 2.269 142 D HA -0.130 4.510 4.640 -0.000 0.000 0.208 142 D C 1.539 177.853 176.300 0.023 0.000 0.963 142 D CA 1.029 55.124 54.000 0.157 0.000 0.864 142 D CB 0.153 41.022 40.800 0.114 0.000 0.936 142 D HN 0.528 nan 8.370 nan 0.000 0.505 143 E N -0.598 119.608 120.200 0.010 0.000 2.121 143 E HA -0.027 4.322 4.350 -0.000 0.000 0.194 143 E C 1.610 178.082 176.600 -0.212 0.000 0.940 143 E CA -0.013 56.303 56.400 -0.140 0.000 0.884 143 E CB -0.028 29.570 29.700 -0.171 0.000 0.874 143 E HN 0.010 nan 8.360 nan 0.000 0.471 144 F N 0.908 120.808 119.950 -0.083 0.000 2.259 144 F HA -0.045 4.481 4.527 -0.000 0.000 0.298 144 F C 2.162 177.924 175.800 -0.063 0.000 1.088 144 F CA 0.408 58.341 58.000 -0.112 0.000 1.358 144 F CB 0.016 38.538 39.000 -0.796 0.000 1.040 144 F HN 0.164 nan 8.300 nan 0.000 0.505 145 I N -0.087 120.430 120.570 -0.088 0.000 2.296 145 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 145 I C 2.339 178.608 176.117 0.254 0.000 1.087 145 I CA 1.125 62.502 61.300 0.128 0.000 1.393 145 I CB -1.433 36.630 38.000 0.106 0.000 1.093 145 I HN 0.243 nan 8.210 nan 0.000 0.421 146 N N 1.042 119.869 118.700 0.212 0.000 2.120 146 N HA -0.222 4.517 4.740 -0.000 0.000 0.188 146 N C 2.133 177.639 175.510 -0.006 0.000 1.024 146 N CA 1.362 54.498 53.050 0.145 0.000 0.852 146 N CB 0.365 38.823 38.487 -0.049 0.000 1.003 146 N HN 0.314 nan 8.380 nan 0.000 0.424 147 R N -0.994 119.442 120.500 -0.107 0.000 2.062 147 R HA -0.024 4.316 4.340 -0.000 0.000 0.218 147 R C 1.869 178.036 176.300 -0.220 0.000 1.161 147 R CA 0.672 56.601 56.100 -0.285 0.000 0.994 147 R CB -0.292 29.645 30.300 -0.603 0.000 0.888 147 R HN 0.208 nan 8.270 nan 0.000 0.442 148 Y N -0.909 119.515 120.300 0.208 0.000 2.269 148 Y HA -0.132 4.418 4.550 -0.000 0.000 0.294 148 Y C 2.219 178.456 175.900 0.560 0.000 1.120 148 Y CA 0.999 59.387 58.100 0.480 0.000 1.159 148 Y CB -0.364 38.375 38.460 0.464 0.000 1.024 148 Y HN 0.275 nan 8.280 nan 0.000 0.532 149 W N 1.006 122.429 121.300 0.204 0.000 2.409 149 W HA -0.104 4.556 4.660 -0.000 0.000 0.299 149 W C 2.059 178.549 176.519 -0.049 0.000 1.203 149 W CA 1.175 58.335 57.345 -0.309 0.000 1.298 149 W CB -0.386 28.827 29.460 -0.412 0.000 1.127 149 W HN 0.164 nan 8.180 nan 0.000 0.528 150 G N 0.880 109.695 108.800 0.026 0.000 2.440 150 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.218 150 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.218 150 G C 1.622 176.483 174.900 -0.065 0.000 1.154 150 G CA 1.613 46.654 45.100 -0.097 0.000 0.767 150 G HN 0.364 nan 8.290 nan 0.000 0.552 151 A N 0.181 123.038 122.820 0.062 0.000 1.972 151 A HA 0.050 4.370 4.320 -0.000 0.000 0.219 151 A C 2.121 179.600 177.584 -0.175 0.000 1.169 151 A CA 1.429 53.519 52.037 0.088 0.000 0.635 151 A CB -0.534 18.575 19.000 0.181 0.000 0.810 151 A HN 0.393 nan 8.150 nan 0.000 0.446 152 F N 1.075 120.768 119.950 -0.430 0.000 2.408 152 F HA -0.120 4.407 4.527 -0.000 0.000 0.300 152 F C 1.758 177.182 175.800 -0.627 0.000 1.090 152 F CA 1.156 58.834 58.000 -0.536 0.000 1.427 152 F CB -0.246 38.497 39.000 -0.427 0.000 1.070 152 F HN 0.295 nan 8.300 nan 0.000 0.549 153 L N -1.525 119.295 121.223 -0.672 0.000 2.131 153 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 153 L C 1.792 178.117 176.870 -0.908 0.000 1.092 153 L CA 1.799 56.157 54.840 -0.802 0.000 0.759 153 L CB -1.902 39.679 42.059 -0.796 0.000 0.903 153 L HN 0.001 nan 8.230 nan 0.000 0.435 154 F N 0.556 119.941 119.950 -0.941 0.000 2.325 154 F HA -0.065 4.462 4.527 -0.000 0.000 0.299 154 F C 2.606 177.678 175.800 -1.212 0.000 1.090 154 F CA 1.381 58.703 58.000 -1.130 0.000 1.392 154 F CB -0.868 37.033 39.000 -1.831 0.000 1.053 154 F HN 0.346 nan 8.300 nan 0.000 0.521 155 N N 0.790 118.719 118.700 -1.286 0.000 2.058 155 N HA -0.183 4.557 4.740 -0.000 0.000 0.191 155 N C 1.736 176.959 175.510 -0.478 0.000 1.037 155 N CA 1.529 54.136 53.050 -0.739 0.000 0.848 155 N CB -0.029 38.069 38.487 -0.649 0.000 1.021 155 N HN 0.191 nan 8.380 nan 0.000 0.422 156 E N 0.061 119.849 120.200 -0.687 0.000 2.110 156 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 156 E C 1.754 178.219 176.600 -0.226 0.000 0.988 156 E CA 0.703 56.859 56.400 -0.407 0.000 0.804 156 E CB -0.634 28.799 29.700 -0.444 0.000 0.745 156 E HN 0.545 nan 8.360 nan 0.000 0.458 157 Y N 1.373 121.429 120.300 -0.405 0.000 2.200 157 Y HA -0.085 4.465 4.550 -0.000 0.000 0.290 157 Y C 2.346 178.130 175.900 -0.193 0.000 1.137 157 Y CA 1.751 59.685 58.100 -0.277 0.000 1.163 157 Y CB -0.584 37.639 38.460 -0.395 0.000 0.988 157 Y HN 0.012 nan 8.280 nan 0.000 0.518 158 G N 0.217 108.858 108.800 -0.264 0.000 2.408 158 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.217 158 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.217 158 G C 1.678 176.340 174.900 -0.397 0.000 1.150 158 G CA 1.016 45.920 45.100 -0.328 0.000 0.776 158 G HN 0.443 nan 8.290 nan 0.000 0.542 159 L N -0.400 120.706 121.223 -0.195 0.000 2.093 159 L HA 0.011 4.350 4.340 -0.000 0.000 0.208 159 L C 2.573 179.413 176.870 -0.049 0.000 1.085 159 L CA 1.008 55.785 54.840 -0.104 0.000 0.755 159 L CB -0.490 41.577 42.059 0.014 0.000 0.904 159 L HN 0.304 nan 8.230 nan 0.000 0.435 160 F N 1.595 121.385 119.950 -0.268 0.000 2.069 160 F HA -0.245 4.282 4.527 -0.000 0.000 0.298 160 F C 2.039 177.631 175.800 -0.346 0.000 1.113 160 F CA 2.037 59.868 58.000 -0.280 0.000 1.214 160 F CB -0.739 38.033 39.000 -0.381 0.000 0.978 160 F HN 0.045 nan 8.300 nan 0.000 0.474 161 N N 0.231 118.125 118.700 -1.343 0.000 2.364 161 N HA -0.115 4.625 4.740 -0.000 0.000 0.183 161 N C 1.840 176.633 175.510 -1.196 0.000 1.022 161 N CA 0.840 52.883 53.050 -1.679 0.000 0.883 161 N CB -0.327 36.674 38.487 -2.477 0.000 0.965 161 N HN 0.465 nan 8.380 nan 0.000 0.438 162 A N -0.015 122.326 122.820 -0.800 0.000 2.125 162 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 162 A C 1.103 178.476 177.584 -0.352 0.000 1.156 162 A CA 1.230 53.011 52.037 -0.427 0.000 0.671 162 A CB -0.506 18.285 19.000 -0.348 0.000 0.794 162 A HN 0.374 nan 8.150 nan 0.000 0.459 163 H N -0.432 118.425 119.070 -0.354 0.000 2.548 163 H HA 0.041 4.597 4.556 -0.000 0.000 0.265 163 H C 2.402 177.603 175.328 -0.211 0.000 0.969 163 H CA 0.785 56.718 56.048 -0.192 0.000 1.155 163 H CB 0.099 29.793 29.762 -0.114 0.000 1.394 163 H HN 0.653 nan 8.280 nan 0.000 0.570 164 S N 0.186 115.763 115.700 -0.204 0.000 2.359 164 S HA -0.313 4.157 4.470 -0.000 0.000 0.224 164 S C 2.083 176.636 174.600 -0.079 0.000 1.035 164 S CA 1.543 59.648 58.200 -0.158 0.000 1.018 164 S CB -0.185 62.911 63.200 -0.174 0.000 0.876 164 S HN 0.569 nan 8.310 nan 0.000 0.448 165 Q N 1.409 121.170 119.800 -0.065 0.000 2.119 165 Q HA -0.015 4.325 4.340 -0.000 0.000 0.201 165 Q C 2.247 178.232 176.000 -0.025 0.000 0.972 165 Q CA 1.453 57.234 55.803 -0.036 0.000 0.847 165 Q CB -0.876 27.838 28.738 -0.039 0.000 0.903 165 Q HN 0.717 nan 8.270 nan 0.000 0.433 166 G N 0.195 108.993 108.800 -0.003 0.000 2.422 166 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 166 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 166 G C 1.431 176.236 174.900 -0.158 0.000 1.146 166 G CA 0.723 45.814 45.100 -0.015 0.000 0.769 166 G HN 0.478 nan 8.290 nan 0.000 0.547 167 A N 0.612 123.374 122.820 -0.097 0.000 2.019 167 A HA -0.000 4.320 4.320 -0.000 0.000 0.219 167 A C 2.303 179.824 177.584 -0.105 0.000 1.164 167 A CA 2.107 54.075 52.037 -0.116 0.000 0.644 167 A CB -0.278 18.679 19.000 -0.073 0.000 0.805 167 A HN 0.360 nan 8.150 nan 0.000 0.449 168 R N -0.306 120.145 120.500 -0.082 0.000 2.112 168 R HA 0.049 4.389 4.340 -0.000 0.000 0.216 168 R C 1.386 177.689 176.300 0.006 0.000 1.080 168 R CA 1.501 57.580 56.100 -0.034 0.000 0.996 168 R CB -0.124 30.157 30.300 -0.031 0.000 0.902 168 R HN 0.391 nan 8.270 nan 0.000 0.449 169 E N 0.618 120.722 120.200 -0.160 0.000 2.452 169 E HA 0.235 4.585 4.350 -0.000 0.000 0.197 169 E C 0.116 176.130 176.600 -0.976 0.000 1.022 169 E CA 0.501 56.724 56.400 -0.294 0.000 0.890 169 E CB 0.193 29.761 29.700 -0.220 0.000 0.918 169 E HN 0.342 nan 8.360 nan 0.000 0.496 170 A N 1.534 123.577 122.820 -1.294 0.000 2.603 170 A HA -0.044 4.276 4.320 -0.000 0.000 0.235 170 A C 1.005 177.708 177.584 -1.469 0.000 1.035 170 A CA 0.330 51.192 52.037 -1.958 0.000 0.755 170 A CB -0.015 18.302 19.000 -1.138 0.000 0.954 170 A HN 0.239 nan 8.150 nan 0.000 0.511 171 L N 1.988 122.350 121.223 -1.434 0.000 2.612 171 L HA 0.131 4.471 4.340 -0.000 0.000 0.230 171 L C 0.753 177.056 176.870 -0.946 0.000 1.140 171 L CA 0.666 54.845 54.840 -1.102 0.000 0.896 171 L CB -0.789 40.509 42.059 -1.267 0.000 1.065 171 L HN 0.854 nan 8.230 nan 0.000 0.447 172 S N -3.523 111.671 115.700 -0.844 0.000 2.588 172 S HA 0.224 4.694 4.470 -0.000 0.000 0.269 172 S C -0.058 174.243 174.600 -0.498 0.000 1.157 172 S CA -0.654 57.086 58.200 -0.767 0.000 0.824 172 S CB 1.508 64.237 63.200 -0.786 0.000 1.126 172 S HN 0.140 nan 8.310 nan 0.000 0.464 173 D N 1.525 121.756 120.400 -0.282 0.000 2.097 173 D HA -0.137 4.502 4.640 -0.000 0.000 0.197 173 D C 2.124 178.311 176.300 -0.187 0.000 0.984 173 D CA 1.554 55.434 54.000 -0.200 0.000 0.826 173 D CB -0.919 39.832 40.800 -0.081 0.000 0.973 173 D HN 0.574 nan 8.370 nan 0.000 0.460 174 V N -0.090 119.753 119.914 -0.118 0.000 2.392 174 V HA -0.258 3.862 4.120 -0.000 0.000 0.249 174 V C 2.434 178.543 176.094 0.025 0.000 1.059 174 V CA 2.266 64.543 62.300 -0.039 0.000 1.051 174 V CB -1.862 29.964 31.823 0.005 0.000 0.658 174 V HN 0.463 nan 8.190 nan 0.000 0.455 175 T N -0.809 113.710 114.554 -0.059 0.000 2.896 175 T HA -0.167 4.183 4.350 -0.000 0.000 0.263 175 T C 2.034 176.530 174.700 -0.340 0.000 1.050 175 T CA 1.327 63.334 62.100 -0.155 0.000 1.140 175 T CB -0.457 68.351 68.868 -0.099 0.000 0.877 175 T HN 0.560 nan 8.240 nan 0.000 0.457 176 R N 0.951 121.221 120.500 -0.382 0.000 2.083 176 R HA -0.057 4.283 4.340 -0.000 0.000 0.237 176 R C 2.260 178.288 176.300 -0.454 0.000 1.137 176 R CA 1.565 57.419 56.100 -0.410 0.000 0.951 176 R CB -0.776 29.296 30.300 -0.381 0.000 0.851 176 R HN 0.328 nan 8.270 nan 0.000 0.434 177 V N 0.419 120.054 119.914 -0.465 0.000 2.295 177 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 177 V C 2.347 177.852 176.094 -0.981 0.000 1.049 177 V CA 2.130 63.996 62.300 -0.723 0.000 1.024 177 V CB -0.474 31.040 31.823 -0.515 0.000 0.648 177 V HN 0.393 nan 8.190 nan 0.000 0.447 178 S N -0.018 115.274 115.700 -0.680 0.000 2.359 178 S HA -0.174 4.296 4.470 -0.000 0.000 0.224 178 S C 1.884 175.607 174.600 -1.460 0.000 1.035 178 S CA 1.567 59.247 58.200 -0.867 0.000 1.018 178 S CB -0.388 62.465 63.200 -0.578 0.000 0.876 178 S HN 0.343 nan 8.310 nan 0.000 0.448 179 L N 1.494 122.029 121.223 -1.147 0.000 2.046 179 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 179 L C 2.576 179.273 176.870 -0.287 0.000 1.077 179 L CA 1.761 56.199 54.840 -0.671 0.000 0.747 179 L CB -1.158 40.739 42.059 -0.270 0.000 0.896 179 L HN 0.297 nan 8.230 nan 0.000 0.432 180 A N -1.126 121.471 122.820 -0.370 0.000 1.902 180 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 180 A C 2.318 179.880 177.584 -0.035 0.000 1.181 180 A CA 1.588 53.501 52.037 -0.206 0.000 0.623 180 A CB -0.945 17.868 19.000 -0.311 0.000 0.818 180 A HN 0.419 nan 8.150 nan 0.000 0.443 181 F N -2.031 117.699 119.950 -0.368 0.000 2.259 181 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 181 F C 2.268 178.065 175.800 -0.005 0.000 1.088 181 F CA -0.003 57.759 58.000 -0.398 0.000 1.358 181 F CB -0.213 38.371 39.000 -0.693 0.000 1.040 181 F HN 0.344 nan 8.300 nan 0.000 0.505 182 W N 0.717 122.059 121.300 0.070 0.000 2.381 182 W HA -0.003 4.657 4.660 -0.000 0.000 0.301 182 W C 2.525 178.976 176.519 -0.113 0.000 1.205 182 W CA 1.025 58.374 57.345 0.006 0.000 1.285 182 W CB -1.730 27.732 29.460 0.004 0.000 1.133 182 W HN -0.045 nan 8.180 nan 0.000 0.521 183 G N -0.554 108.164 108.800 -0.136 0.000 2.402 183 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.216 183 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.216 183 G C 1.473 176.494 174.900 0.201 0.000 1.162 183 G CA 0.593 45.478 45.100 -0.358 0.000 0.777 183 G HN 0.110 nan 8.290 nan 0.000 0.539 184 F N 1.823 121.829 119.950 0.094 0.000 2.216 184 F HA -0.009 4.518 4.527 -0.000 0.000 0.300 184 F C 2.093 177.910 175.800 0.028 0.000 1.085 184 F CA 1.381 59.438 58.000 0.094 0.000 1.326 184 F CB -0.027 39.066 39.000 0.156 0.000 1.027 184 F HN 0.086 nan 8.300 nan 0.000 0.497 185 D N -0.330 120.157 120.400 0.144 0.000 2.219 185 D HA -0.114 4.526 4.640 -0.000 0.000 0.205 185 D C 2.222 178.558 176.300 0.060 0.000 0.970 185 D CA 0.755 54.752 54.000 -0.004 0.000 0.851 185 D CB -0.061 40.738 40.800 -0.002 0.000 0.943 185 D HN 0.098 nan 8.370 nan 0.000 0.488 186 K N 0.418 120.861 120.400 0.071 0.000 2.062 186 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 186 K C 2.071 178.602 176.600 -0.115 0.000 1.051 186 K CA 0.235 56.552 56.287 0.050 0.000 0.941 186 K CB -0.494 32.070 32.500 0.106 0.000 0.719 186 K HN 0.200 nan 8.250 nan 0.000 0.440 187 I N 2.218 122.612 120.570 -0.294 0.000 2.315 187 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 187 I C 1.860 177.692 176.117 -0.475 0.000 1.117 187 I CA 1.538 62.477 61.300 -0.603 0.000 1.404 187 I CB -0.397 36.849 38.000 -1.258 0.000 1.071 187 I HN 0.099 nan 8.210 nan 0.000 0.419 188 D N 0.581 120.718 120.400 -0.439 0.000 2.104 188 D HA -0.218 4.421 4.640 -0.000 0.000 0.194 188 D C 2.186 178.380 176.300 -0.177 0.000 0.994 188 D CA 1.940 55.736 54.000 -0.340 0.000 0.830 188 D CB -0.251 40.403 40.800 -0.244 0.000 0.959 188 D HN 0.490 nan 8.370 nan 0.000 0.452 189 I N 0.626 121.156 120.570 -0.066 0.000 2.226 189 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 189 I C 2.581 178.575 176.117 -0.206 0.000 1.100 189 I CA 1.142 62.413 61.300 -0.048 0.000 1.374 189 I CB -0.349 37.676 38.000 0.042 0.000 1.057 189 I HN 0.000 nan 8.210 nan 0.000 0.413 190 A N 0.287 122.937 122.820 -0.284 0.000 1.908 190 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 190 A C 2.255 179.593 177.584 -0.411 0.000 1.181 190 A CA 1.724 53.519 52.037 -0.404 0.000 0.627 190 A CB -0.621 18.144 19.000 -0.392 0.000 0.818 190 A HN 0.510 nan 8.150 nan 0.000 0.445 191 Q N -1.381 118.200 119.800 -0.365 0.000 2.230 191 Q HA -0.020 4.320 4.340 -0.000 0.000 0.202 191 Q C 1.943 177.758 176.000 -0.309 0.000 0.963 191 Q CA 1.086 56.681 55.803 -0.346 0.000 0.866 191 Q CB -0.162 28.360 28.738 -0.360 0.000 0.931 191 Q HN 0.526 nan 8.270 nan 0.000 0.452 192 M N -0.155 119.274 119.600 -0.285 0.000 2.349 192 M HA -0.031 4.449 4.480 -0.000 0.000 0.266 192 M C 1.963 177.963 176.300 -0.500 0.000 1.076 192 M CA 1.115 56.212 55.300 -0.339 0.000 1.126 192 M CB -0.370 32.151 32.600 -0.132 0.000 1.392 192 M HN 0.254 nan 8.290 nan 0.000 0.440 193 I N -0.213 120.128 120.570 -0.381 0.000 2.202 193 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 193 I C 2.560 178.489 176.117 -0.313 0.000 1.091 193 I CA 1.092 62.157 61.300 -0.392 0.000 1.368 193 I CB -0.371 37.233 38.000 -0.660 0.000 1.058 193 I HN 0.245 nan 8.210 nan 0.000 0.410 194 Q N 1.221 120.830 119.800 -0.318 0.000 2.119 194 Q HA -0.204 4.136 4.340 -0.000 0.000 0.201 194 Q C 2.036 177.944 176.000 -0.152 0.000 0.972 194 Q CA 1.616 57.286 55.803 -0.222 0.000 0.847 194 Q CB -0.468 28.117 28.738 -0.255 0.000 0.903 194 Q HN 0.421 nan 8.270 nan 0.000 0.433 195 L N 0.688 121.785 121.223 -0.210 0.000 2.012 195 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 195 L C 2.257 179.064 176.870 -0.105 0.000 1.073 195 L CA 2.425 57.183 54.840 -0.136 0.000 0.748 195 L CB -0.578 41.383 42.059 -0.163 0.000 0.891 195 L HN 0.444 nan 8.230 nan 0.000 0.431 196 E N -0.770 119.262 120.200 -0.280 0.000 2.110 196 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 196 E C 2.287 178.940 176.600 0.088 0.000 0.988 196 E CA 1.063 57.420 56.400 -0.071 0.000 0.804 196 E CB -0.038 29.616 29.700 -0.076 0.000 0.745 196 E HN 0.496 nan 8.360 nan 0.000 0.458 197 R N -0.408 120.139 120.500 0.078 0.000 2.092 197 R HA -0.055 4.284 4.340 -0.000 0.000 0.231 197 R C 2.504 178.921 176.300 0.196 0.000 1.119 197 R CA 1.048 57.275 56.100 0.211 0.000 0.970 197 R CB -0.369 30.071 30.300 0.234 0.000 0.864 197 R HN 0.227 nan 8.270 nan 0.000 0.440 198 G N 0.563 109.438 108.800 0.126 0.000 2.422 198 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 198 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 198 G C 1.179 176.157 174.900 0.130 0.000 1.140 198 G CA 0.155 45.328 45.100 0.122 0.000 0.775 198 G HN 0.227 nan 8.290 nan 0.000 0.545 199 F N 1.290 121.227 119.950 -0.021 0.000 2.084 199 F HA 0.084 4.610 4.527 -0.000 0.000 0.296 199 F C 2.438 178.179 175.800 -0.098 0.000 1.111 199 F CA 1.022 59.002 58.000 -0.034 0.000 1.224 199 F CB -0.384 38.610 39.000 -0.009 0.000 0.991 199 F HN 0.032 nan 8.300 nan 0.000 0.471 200 L N 0.079 121.153 121.223 -0.248 0.000 2.079 200 L HA -0.235 4.104 4.340 -0.000 0.000 0.210 200 L C 2.734 179.301 176.870 -0.506 0.000 1.081 200 L CA 1.243 55.716 54.840 -0.611 0.000 0.752 200 L CB -1.168 40.197 42.059 -1.155 0.000 0.896 200 L HN 0.271 nan 8.230 nan 0.000 0.433 201 A N -0.305 122.409 122.820 -0.176 0.000 2.019 201 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 201 A C 2.319 179.899 177.584 -0.006 0.000 1.164 201 A CA 1.493 53.613 52.037 0.137 0.000 0.644 201 A CB -0.254 18.900 19.000 0.257 0.000 0.805 201 A HN 0.345 nan 8.150 nan 0.000 0.449 202 K N -0.474 119.858 120.400 -0.112 0.000 2.137 202 K HA 0.080 4.400 4.320 -0.000 0.000 0.202 202 K C 1.611 178.092 176.600 -0.198 0.000 1.052 202 K CA 1.404 57.613 56.287 -0.129 0.000 0.961 202 K CB -0.155 32.272 32.500 -0.122 0.000 0.741 202 K HN 0.782 nan 8.250 nan 0.000 0.452 203 I N -2.524 117.841 120.570 -0.341 0.000 3.956 203 I HA 0.133 4.303 4.170 -0.000 0.000 0.333 203 I C -0.237 175.771 176.117 -0.182 0.000 1.302 203 I CA -0.192 60.928 61.300 -0.300 0.000 1.122 203 I CB 0.867 38.585 38.000 -0.469 0.000 1.013 203 I HN -0.322 nan 8.210 nan 0.000 0.405 204 V N 3.038 122.868 119.914 -0.141 0.000 2.380 204 V HA 0.430 4.550 4.120 -0.000 0.000 0.286 204 V C -2.430 173.686 176.094 0.037 0.000 1.015 204 V CA -1.455 60.819 62.300 -0.043 0.000 0.834 204 V CB 1.139 32.938 31.823 -0.040 0.000 1.009 204 V HN 0.048 nan 8.190 nan 0.000 0.428 205 P HA 0.229 nan 4.420 nan 0.000 0.261 205 P C 1.077 178.420 177.300 0.072 0.000 1.183 205 P CA 1.555 64.679 63.100 0.040 0.000 0.761 205 P CB 0.624 32.337 31.700 0.021 0.000 0.785 206 G N 2.702 111.546 108.800 0.072 0.000 2.213 206 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.236 206 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.236 206 G C 0.049 175.000 174.900 0.085 0.000 0.991 206 G CA -0.536 44.602 45.100 0.063 0.000 0.629 206 G HN 0.531 nan 8.290 nan 0.000 0.517 207 F N 2.856 122.801 119.950 -0.008 0.000 2.471 207 F HA 0.512 5.039 4.527 -0.000 0.000 0.365 207 F C 0.297 176.092 175.800 -0.009 0.000 1.095 207 F CA -0.582 57.415 58.000 -0.005 0.000 1.174 207 F CB 0.796 39.794 39.000 -0.002 0.000 1.105 207 F HN 0.039 nan 8.300 nan 0.000 0.535 208 D N 5.518 125.730 120.400 -0.313 0.000 2.347 208 D HA 0.038 4.678 4.640 -0.000 0.000 0.235 208 D C 0.782 176.984 176.300 -0.163 0.000 1.149 208 D CA -0.232 53.664 54.000 -0.173 0.000 0.850 208 D CB 0.940 41.630 40.800 -0.183 0.000 1.061 208 D HN 0.779 nan 8.370 nan 0.000 0.487 209 E N 1.641 121.866 120.200 0.042 0.000 2.511 209 E HA -0.036 4.314 4.350 -0.000 0.000 0.196 209 E C 0.599 177.205 176.600 0.010 0.000 1.066 209 E CA -0.285 56.171 56.400 0.094 0.000 0.871 209 E CB 0.127 29.902 29.700 0.126 0.000 0.863 209 E HN 0.182 nan 8.360 nan 0.000 0.520 210 S N 0.998 116.680 115.700 -0.030 0.000 2.558 210 S HA -0.038 4.432 4.470 -0.000 0.000 0.288 210 S C 1.191 175.771 174.600 -0.034 0.000 1.318 210 S CA 0.375 58.555 58.200 -0.033 0.000 1.056 210 S CB 0.932 64.106 63.200 -0.043 0.000 0.853 210 S HN 0.416 nan 8.310 nan 0.000 0.505 211 T N 2.489 117.036 114.554 -0.011 0.000 3.148 211 T HA 0.233 4.583 4.350 -0.000 0.000 0.253 211 T C 1.819 176.538 174.700 0.031 0.000 1.134 211 T CA 0.452 62.572 62.100 0.033 0.000 1.051 211 T CB -0.355 68.562 68.868 0.082 0.000 0.959 211 T HN 0.715 nan 8.240 nan 0.000 0.525 212 A N 1.649 124.461 122.820 -0.014 0.000 1.903 212 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 212 A C 2.504 180.052 177.584 -0.060 0.000 1.191 212 A CA 1.986 54.002 52.037 -0.036 0.000 0.638 212 A CB -1.253 17.721 19.000 -0.044 0.000 0.823 212 A HN 0.423 nan 8.150 nan 0.000 0.451 213 V N 0.393 120.262 119.914 -0.076 0.000 2.270 213 V HA -0.149 3.971 4.120 -0.000 0.000 0.245 213 V C -0.079 175.957 176.094 -0.096 0.000 1.043 213 V CA 2.476 64.715 62.300 -0.102 0.000 1.014 213 V CB -1.486 30.254 31.823 -0.138 0.000 0.645 213 V HN 0.401 nan 8.190 nan 0.000 0.447 214 P HA -0.172 nan 4.420 nan 0.000 0.215 214 P C 1.642 178.898 177.300 -0.073 0.000 1.153 214 P CA 1.458 64.556 63.100 -0.004 0.000 0.853 214 P CB -0.014 31.748 31.700 0.102 0.000 0.788 215 K N -0.209 120.090 120.400 -0.169 0.000 2.097 215 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 215 K C 1.982 178.413 176.600 -0.282 0.000 1.050 215 K CA 1.331 57.279 56.287 -0.565 0.000 0.938 215 K CB -0.540 31.745 32.500 -0.357 0.000 0.718 215 K HN -0.040 nan 8.250 nan 0.000 0.442 216 A N 0.903 123.635 122.820 -0.147 0.000 1.930 216 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 216 A C 1.941 179.487 177.584 -0.064 0.000 1.175 216 A CA 1.724 53.703 52.037 -0.097 0.000 0.627 216 A CB -0.467 18.486 19.000 -0.079 0.000 0.815 216 A HN 0.435 nan 8.150 nan 0.000 0.443 217 E N -0.441 119.732 120.200 -0.046 0.000 2.051 217 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 217 E C 1.847 178.532 176.600 0.141 0.000 0.991 217 E CA 1.450 57.871 56.400 0.035 0.000 0.799 217 E CB -0.480 29.224 29.700 0.008 0.000 0.748 217 E HN 0.718 nan 8.360 nan 0.000 0.449 218 W N 1.126 122.352 121.300 -0.124 0.000 2.355 218 W HA -0.206 4.454 4.660 -0.000 0.000 0.309 218 W C 1.847 178.305 176.519 -0.102 0.000 1.206 218 W CA 2.774 60.039 57.345 -0.134 0.000 1.284 218 W CB -0.636 28.567 29.460 -0.428 0.000 1.145 218 W HN 0.294 nan 8.180 nan 0.000 0.502 219 T N -1.535 112.927 114.554 -0.154 0.000 2.985 219 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 219 T C 0.937 175.539 174.700 -0.162 0.000 1.076 219 T CA 1.504 63.478 62.100 -0.210 0.000 1.135 219 T CB -0.425 68.378 68.868 -0.107 0.000 0.890 219 T HN 0.123 nan 8.240 nan 0.000 0.480 220 N N 0.282 118.920 118.700 -0.102 0.000 2.143 220 N HA 0.341 5.081 4.740 -0.000 0.000 0.222 220 N C 0.734 176.220 175.510 -0.040 0.000 1.264 220 N CA 0.008 53.014 53.050 -0.072 0.000 0.897 220 N CB 0.849 39.302 38.487 -0.056 0.000 1.092 220 N HN 0.504 nan 8.380 nan 0.000 0.516 221 G N 0.039 108.834 108.800 -0.008 0.000 2.621 221 G HA2 0.105 4.065 3.960 -0.000 0.000 0.271 221 G HA3 0.105 4.065 3.960 -0.000 0.000 0.271 221 G C 0.543 175.463 174.900 0.033 0.000 1.236 221 G CA -0.133 44.992 45.100 0.041 0.000 0.958 221 G HN -0.021 nan 8.290 nan 0.000 0.512 222 E N -0.641 119.585 120.200 0.044 0.000 2.201 222 E HA -0.021 4.329 4.350 -0.000 0.000 0.193 222 E C 2.873 179.485 176.600 0.020 0.000 0.957 222 E CA 0.185 56.596 56.400 0.018 0.000 0.858 222 E CB -0.341 29.362 29.700 0.005 0.000 0.816 222 E HN 0.204 nan 8.360 nan 0.000 0.475 223 V N 0.683 120.603 119.914 0.010 0.000 2.380 223 V HA -0.249 3.871 4.120 -0.000 0.000 0.251 223 V C 1.476 177.546 176.094 -0.041 0.000 1.063 223 V CA 1.721 63.956 62.300 -0.108 0.000 1.055 223 V CB -0.510 31.148 31.823 -0.275 0.000 0.657 223 V HN 0.293 nan 8.190 nan 0.000 0.455 224 Y N -1.093 119.344 120.300 0.229 0.000 2.555 224 Y HA 0.195 4.745 4.550 -0.000 0.000 0.259 224 Y C 2.006 177.845 175.900 -0.102 0.000 1.179 224 Y CA -0.062 58.166 58.100 0.213 0.000 1.230 224 Y CB 0.119 38.806 38.460 0.377 0.000 1.146 224 Y HN 0.120 nan 8.280 nan 0.000 0.526 225 K N 0.289 120.701 120.400 0.019 0.000 1.991 225 K HA -0.187 4.133 4.320 -0.000 0.000 0.212 225 K C 2.008 178.534 176.600 -0.124 0.000 1.049 225 K CA 2.029 58.256 56.287 -0.100 0.000 0.932 225 K CB -0.138 32.326 32.500 -0.061 0.000 0.717 225 K HN 0.124 nan 8.250 nan 0.000 0.441 226 S N 0.204 115.867 115.700 -0.062 0.000 2.402 226 S HA -0.078 4.392 4.470 -0.000 0.000 0.229 226 S C 1.872 176.405 174.600 -0.112 0.000 1.021 226 S CA 0.929 59.086 58.200 -0.072 0.000 0.974 226 S CB -0.153 63.026 63.200 -0.035 0.000 0.800 226 S HN 0.516 nan 8.310 nan 0.000 0.484 227 A N 1.998 124.743 122.820 -0.125 0.000 1.877 227 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 227 A C 2.063 179.593 177.584 -0.089 0.000 1.186 227 A CA 1.695 53.639 52.037 -0.156 0.000 0.620 227 A CB -0.568 18.427 19.000 -0.008 0.000 0.822 227 A HN 0.463 nan 8.150 nan 0.000 0.443 228 R N -0.307 119.973 120.500 -0.368 0.000 2.081 228 R HA -0.054 4.286 4.340 -0.000 0.000 0.235 228 R C 1.964 178.141 176.300 -0.205 0.000 1.131 228 R CA 1.486 57.251 56.100 -0.558 0.000 0.960 228 R CB -0.421 29.168 30.300 -1.185 0.000 0.856 228 R HN 0.517 nan 8.270 nan 0.000 0.436 229 L N 0.260 121.372 121.223 -0.185 0.000 2.083 229 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 229 L C 2.716 179.550 176.870 -0.060 0.000 1.083 229 L CA 1.336 56.114 54.840 -0.104 0.000 0.752 229 L CB -0.558 41.448 42.059 -0.088 0.000 0.899 229 L HN 0.349 nan 8.230 nan 0.000 0.433 230 A N -0.396 122.364 122.820 -0.099 0.000 1.873 230 A HA -0.125 4.194 4.320 -0.000 0.000 0.215 230 A C 2.322 179.761 177.584 -0.242 0.000 1.186 230 A CA 1.570 53.529 52.037 -0.131 0.000 0.616 230 A CB -0.763 18.052 19.000 -0.307 0.000 0.823 230 A HN 0.174 nan 8.150 nan 0.000 0.442 231 V N 0.379 120.147 119.914 -0.243 0.000 2.343 231 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 231 V C 2.371 178.502 176.094 0.062 0.000 1.051 231 V CA 2.276 64.511 62.300 -0.110 0.000 1.036 231 V CB -0.897 31.035 31.823 0.182 0.000 0.654 231 V HN 0.642 nan 8.190 nan 0.000 0.451 232 E N 0.254 120.500 120.200 0.077 0.000 2.153 232 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 232 E C 2.301 178.899 176.600 -0.004 0.000 0.988 232 E CA 1.206 57.632 56.400 0.044 0.000 0.811 232 E CB -0.413 29.276 29.700 -0.019 0.000 0.746 232 E HN 0.665 nan 8.360 nan 0.000 0.466 233 G N 1.259 110.083 108.800 0.040 0.000 2.394 233 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.214 233 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.214 233 G C 1.589 176.537 174.900 0.080 0.000 1.176 233 G CA 0.221 45.412 45.100 0.151 0.000 0.786 233 G HN 0.064 nan 8.290 nan 0.000 0.533 234 L N -0.904 120.193 121.223 -0.210 0.000 2.079 234 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 234 L C 2.635 179.381 176.870 -0.206 0.000 1.081 234 L CA 1.285 55.806 54.840 -0.532 0.000 0.752 234 L CB -0.306 41.333 42.059 -0.699 0.000 0.896 234 L HN 0.452 nan 8.230 nan 0.000 0.433 235 W N 0.629 121.759 121.300 -0.282 0.000 2.452 235 W HA -0.121 4.539 4.660 -0.000 0.000 0.313 235 W C 2.299 178.679 176.519 -0.231 0.000 1.176 235 W CA 1.148 58.345 57.345 -0.246 0.000 1.350 235 W CB -0.339 29.007 29.460 -0.191 0.000 1.148 235 W HN 0.071 nan 8.180 nan 0.000 0.498 236 Q N -0.052 119.621 119.800 -0.213 0.000 2.384 236 Q HA 0.051 4.391 4.340 -0.000 0.000 0.207 236 Q C 1.361 177.242 176.000 -0.198 0.000 0.904 236 Q CA 0.735 56.316 55.803 -0.371 0.000 0.933 236 Q CB 0.345 28.741 28.738 -0.570 0.000 1.077 236 Q HN 0.537 nan 8.270 nan 0.000 0.522 237 E N 0.088 120.265 120.200 -0.039 0.000 2.481 237 E HA 0.118 4.468 4.350 -0.000 0.000 0.198 237 E C -0.302 176.432 176.600 0.223 0.000 1.027 237 E CA -0.045 56.433 56.400 0.131 0.000 0.900 237 E CB 1.237 31.025 29.700 0.147 0.000 0.993 237 E HN -0.094 nan 8.360 nan 0.000 0.482 238 V N 1.624 121.585 119.914 0.078 0.000 2.347 238 V HA 0.154 4.273 4.120 -0.000 0.000 0.280 238 V C -0.235 175.863 176.094 0.008 0.000 1.021 238 V CA -0.220 62.136 62.300 0.093 0.000 0.847 238 V CB 0.713 32.503 31.823 -0.054 0.000 0.990 238 V HN 0.158 nan 8.190 nan 0.000 0.444 239 F N 1.060 121.016 119.950 0.010 0.000 2.695 239 F HA 0.288 4.815 4.527 -0.000 0.000 0.303 239 F C 1.023 176.854 175.800 0.051 0.000 1.091 239 F CA -0.345 57.672 58.000 0.029 0.000 1.300 239 F CB 0.474 39.492 39.000 0.030 0.000 1.071 239 F HN 0.435 nan 8.300 nan 0.000 0.578 240 D N 0.735 121.226 120.400 0.153 0.000 2.359 240 D HA -0.026 4.614 4.640 -0.000 0.000 0.230 240 D C 1.274 177.569 176.300 -0.008 0.000 1.118 240 D CA -0.532 53.512 54.000 0.073 0.000 0.844 240 D CB 0.561 41.366 40.800 0.009 0.000 1.059 240 D HN 0.304 nan 8.370 nan 0.000 0.493 241 W N 4.449 125.743 121.300 -0.010 0.000 2.341 241 W HA -0.162 4.498 4.660 -0.000 0.000 0.283 241 W C 0.507 177.027 176.519 0.002 0.000 1.215 241 W CA 0.189 57.511 57.345 -0.037 0.000 1.211 241 W CB -0.777 28.660 29.460 -0.038 0.000 1.131 241 W HN 0.291 nan 8.180 nan 0.000 0.552 242 N N 1.153 119.563 118.700 -0.484 0.000 2.290 242 N HA -0.149 4.590 4.740 -0.000 0.000 0.179 242 N C 1.777 177.084 175.510 -0.339 0.000 1.016 242 N CA 1.482 54.375 53.050 -0.261 0.000 0.871 242 N CB -0.505 37.866 38.487 -0.195 0.000 0.987 242 N HN 0.407 nan 8.380 nan 0.000 0.431 243 E N 0.776 120.476 120.200 -0.834 0.000 2.110 243 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 243 E C 1.840 178.034 176.600 -0.678 0.000 0.988 243 E CA 0.934 56.436 56.400 -1.497 0.000 0.804 243 E CB 0.048 28.828 29.700 -1.533 0.000 0.745 243 E HN 0.105 nan 8.360 nan 0.000 0.458 244 S N -0.189 115.254 115.700 -0.429 0.000 2.343 244 S HA -0.160 4.309 4.470 -0.000 0.000 0.219 244 S C 2.080 176.494 174.600 -0.310 0.000 1.033 244 S CA 1.487 59.470 58.200 -0.363 0.000 1.014 244 S CB -0.365 62.689 63.200 -0.244 0.000 0.915 244 S HN 0.434 nan 8.310 nan 0.000 0.435 245 A N 0.486 123.245 122.820 -0.101 0.000 1.902 245 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 245 A C 2.048 179.654 177.584 0.036 0.000 1.181 245 A CA 1.665 53.777 52.037 0.125 0.000 0.623 245 A CB -1.123 18.211 19.000 0.556 0.000 0.818 245 A HN 0.692 nan 8.150 nan 0.000 0.443 246 F N 1.300 121.052 119.950 -0.330 0.000 2.075 246 F HA -0.152 4.375 4.527 -0.000 0.000 0.297 246 F C 2.544 178.193 175.800 -0.252 0.000 1.113 246 F CA 2.064 59.762 58.000 -0.503 0.000 1.218 246 F CB -0.348 38.302 39.000 -0.584 0.000 0.984 246 F HN 0.190 nan 8.300 nan 0.000 0.472 247 S N -0.179 115.379 115.700 -0.236 0.000 2.383 247 S HA -0.139 4.330 4.470 -0.000 0.000 0.227 247 S C 2.156 176.506 174.600 -0.417 0.000 1.026 247 S CA 1.162 59.148 58.200 -0.357 0.000 0.981 247 S CB -0.507 62.281 63.200 -0.687 0.000 0.818 247 S HN 0.258 nan 8.310 nan 0.000 0.472 248 V N 1.721 121.366 119.914 -0.447 0.000 2.244 248 V HA -0.155 3.964 4.120 -0.000 0.000 0.244 248 V C 2.194 178.071 176.094 -0.362 0.000 1.042 248 V CA 1.619 63.672 62.300 -0.412 0.000 1.006 248 V CB -0.591 30.883 31.823 -0.581 0.000 0.641 248 V HN 0.551 nan 8.190 nan 0.000 0.446 249 H N -0.386 118.581 119.070 -0.172 0.000 2.448 249 H HA 0.224 4.780 4.556 -0.000 0.000 0.292 249 H C 1.964 177.120 175.328 -0.288 0.000 1.035 249 H CA 1.371 57.312 56.048 -0.179 0.000 1.349 249 H CB 0.070 29.675 29.762 -0.262 0.000 1.425 249 H HN 0.465 nan 8.280 nan 0.000 0.539 250 A N 0.387 122.981 122.820 -0.377 0.000 2.387 250 A HA 0.359 4.678 4.320 -0.000 0.000 0.234 250 A C 1.484 178.856 177.584 -0.354 0.000 1.253 250 A CA 0.063 51.777 52.037 -0.539 0.000 0.894 250 A CB 0.419 19.031 19.000 -0.646 0.000 0.963 250 A HN 0.135 nan 8.150 nan 0.000 0.508 251 V N -2.649 117.093 119.914 -0.286 0.000 4.478 251 V HA 0.036 4.156 4.120 -0.000 0.000 0.161 251 V C 1.648 177.627 176.094 -0.193 0.000 1.207 251 V CA 0.575 62.770 62.300 -0.175 0.000 1.271 251 V CB -1.203 30.598 31.823 -0.037 0.000 1.593 251 V HN 0.437 nan 8.190 nan 0.000 0.573 252 Y N 1.603 121.790 120.300 -0.189 0.000 2.070 252 Y HA -0.301 4.249 4.550 -0.000 0.000 0.280 252 Y C 2.373 178.277 175.900 0.006 0.000 1.148 252 Y CA 2.733 60.779 58.100 -0.091 0.000 1.125 252 Y CB -0.088 38.310 38.460 -0.104 0.000 0.975 252 Y HN 0.467 nan 8.280 nan 0.000 0.492 253 D N -0.314 120.060 120.400 -0.043 0.000 2.219 253 D HA -0.109 4.531 4.640 -0.000 0.000 0.205 253 D C 2.006 178.320 176.300 0.024 0.000 0.970 253 D CA 1.085 55.087 54.000 0.003 0.000 0.851 253 D CB -0.241 40.684 40.800 0.208 0.000 0.943 253 D HN 0.450 nan 8.370 nan 0.000 0.488 254 A N -0.602 122.224 122.820 0.011 0.000 2.014 254 A HA 0.024 4.343 4.320 -0.000 0.000 0.218 254 A C 2.063 179.589 177.584 -0.096 0.000 1.163 254 A CA 0.781 52.844 52.037 0.045 0.000 0.652 254 A CB -0.202 18.674 19.000 -0.207 0.000 0.808 254 A HN 0.312 nan 8.150 nan 0.000 0.449 255 L N -3.374 117.706 121.223 -0.239 0.000 2.416 255 L HA 0.198 4.538 4.340 -0.000 0.000 0.188 255 L C 2.253 179.044 176.870 -0.130 0.000 1.145 255 L CA 0.580 55.281 54.840 -0.233 0.000 0.826 255 L CB -0.689 41.110 42.059 -0.433 0.000 1.064 255 L HN 0.349 nan 8.230 nan 0.000 0.490 256 F N 1.337 121.075 119.950 -0.353 0.000 2.075 256 F HA -0.077 4.450 4.527 -0.000 0.000 0.297 256 F C 2.186 177.867 175.800 -0.199 0.000 1.113 256 F CA 1.711 59.520 58.000 -0.318 0.000 1.218 256 F CB -0.766 37.876 39.000 -0.598 0.000 0.984 256 F HN 0.012 nan 8.300 nan 0.000 0.472 257 G N -0.174 108.468 108.800 -0.264 0.000 2.491 257 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 257 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 257 G C 1.524 176.281 174.900 -0.238 0.000 1.180 257 G CA 0.846 45.869 45.100 -0.129 0.000 0.774 257 G HN 0.360 nan 8.290 nan 0.000 0.562 258 Q N -0.526 119.100 119.800 -0.289 0.000 2.124 258 Q HA -0.066 4.274 4.340 -0.000 0.000 0.202 258 Q C 2.246 178.130 176.000 -0.194 0.000 0.977 258 Q CA 0.883 56.500 55.803 -0.310 0.000 0.850 258 Q CB -0.457 28.102 28.738 -0.299 0.000 0.901 258 Q HN 0.569 nan 8.270 nan 0.000 0.429 259 F N 0.752 120.536 119.950 -0.276 0.000 2.113 259 F HA -0.195 4.332 4.527 -0.000 0.000 0.297 259 F C 2.184 177.834 175.800 -0.250 0.000 1.103 259 F CA 0.966 58.842 58.000 -0.206 0.000 1.248 259 F CB -0.231 38.653 39.000 -0.193 0.000 0.999 259 F HN -0.196 nan 8.300 nan 0.000 0.475 260 V N 1.079 120.695 119.914 -0.497 0.000 2.237 260 V HA -0.311 3.809 4.120 -0.000 0.000 0.245 260 V C 2.535 178.518 176.094 -0.186 0.000 1.046 260 V CA 2.383 64.330 62.300 -0.588 0.000 1.007 260 V CB -0.705 30.485 31.823 -1.056 0.000 0.638 260 V HN 0.265 nan 8.190 nan 0.000 0.445 261 R N -0.533 119.816 120.500 -0.252 0.000 2.070 261 R HA -0.149 4.191 4.340 -0.000 0.000 0.233 261 R C 2.566 178.829 176.300 -0.063 0.000 1.137 261 R CA 1.893 57.952 56.100 -0.068 0.000 0.945 261 R CB -0.353 29.934 30.300 -0.022 0.000 0.845 261 R HN 0.388 nan 8.270 nan 0.000 0.430 262 R N 0.394 120.812 120.500 -0.137 0.000 2.075 262 R HA -0.035 4.305 4.340 -0.000 0.000 0.220 262 R C 1.540 177.736 176.300 -0.173 0.000 1.118 262 R CA 0.872 56.893 56.100 -0.131 0.000 0.986 262 R CB 0.328 30.555 30.300 -0.122 0.000 0.884 262 R HN 0.083 nan 8.270 nan 0.000 0.439 263 E N -0.682 119.336 120.200 -0.305 0.000 2.442 263 E HA -0.065 4.284 4.350 -0.000 0.000 0.195 263 E C 0.848 177.224 176.600 -0.373 0.000 1.030 263 E CA 0.465 56.623 56.400 -0.404 0.000 0.869 263 E CB 0.254 29.557 29.700 -0.661 0.000 0.857 263 E HN 0.279 nan 8.360 nan 0.000 0.505 264 F N -0.836 118.859 119.950 -0.425 0.000 2.515 264 F HA 0.121 4.648 4.527 -0.000 0.000 0.267 264 F C 1.665 177.308 175.800 -0.262 0.000 0.923 264 F CA 0.148 57.961 58.000 -0.311 0.000 1.107 264 F CB -0.316 38.513 39.000 -0.285 0.000 1.175 264 F HN -0.196 nan 8.300 nan 0.000 0.742 265 F N 1.036 121.112 119.950 0.209 0.000 2.113 265 F HA -0.136 4.391 4.527 -0.000 0.000 0.297 265 F C 2.569 178.310 175.800 -0.099 0.000 1.103 265 F CA 1.681 59.740 58.000 0.098 0.000 1.248 265 F CB -0.851 38.081 39.000 -0.114 0.000 0.999 265 F HN 0.103 nan 8.300 nan 0.000 0.475 266 Q N 0.636 120.443 119.800 0.011 0.000 2.167 266 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 266 Q C 2.236 178.170 176.000 -0.110 0.000 0.970 266 Q CA 1.489 57.254 55.803 -0.064 0.000 0.855 266 Q CB -0.197 28.496 28.738 -0.076 0.000 0.911 266 Q HN 0.282 nan 8.270 nan 0.000 0.438 267 R N -0.985 119.423 120.500 -0.153 0.000 2.093 267 R HA 0.050 4.390 4.340 -0.000 0.000 0.224 267 R C 1.623 177.763 176.300 -0.267 0.000 1.101 267 R CA 0.989 56.974 56.100 -0.191 0.000 0.979 267 R CB 0.094 30.280 30.300 -0.189 0.000 0.877 267 R HN 0.335 nan 8.270 nan 0.000 0.441 268 L N -0.673 120.331 121.223 -0.365 0.000 2.408 268 L HA 0.253 4.593 4.340 -0.000 0.000 0.215 268 L C 2.442 178.939 176.870 -0.623 0.000 1.081 268 L CA 0.430 54.968 54.840 -0.503 0.000 0.840 268 L CB -0.189 41.476 42.059 -0.657 0.000 1.002 268 L HN 0.169 nan 8.230 nan 0.000 0.468 269 A N 1.477 124.008 122.820 -0.481 0.000 1.892 269 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 269 A C -0.131 177.242 177.584 -0.353 0.000 1.188 269 A CA 1.842 53.607 52.037 -0.454 0.000 0.631 269 A CB -1.775 17.285 19.000 0.101 0.000 0.822 269 A HN 0.241 nan 8.150 nan 0.000 0.447 270 P HA -0.156 nan 4.420 nan 0.000 0.218 270 P C 1.245 178.386 177.300 -0.264 0.000 1.148 270 P CA 1.243 64.235 63.100 -0.180 0.000 0.822 270 P CB -0.140 31.472 31.700 -0.147 0.000 0.784 271 R N -1.960 118.287 120.500 -0.422 0.000 2.285 271 R HA 0.010 4.350 4.340 -0.000 0.000 0.213 271 R C 0.769 176.617 176.300 -0.753 0.000 1.068 271 R CA 0.844 56.590 56.100 -0.589 0.000 1.004 271 R CB -0.459 29.386 30.300 -0.758 0.000 0.873 271 R HN 0.289 nan 8.270 nan 0.000 0.467 272 F N -0.449 119.220 119.950 -0.469 0.000 2.708 272 F HA 0.302 4.828 4.527 -0.000 0.000 0.300 272 F C 1.166 176.864 175.800 -0.169 0.000 1.118 272 F CA -0.118 57.667 58.000 -0.359 0.000 1.307 272 F CB 1.119 39.755 39.000 -0.607 0.000 0.986 272 F HN 0.059 nan 8.300 nan 0.000 0.522 273 G N 1.178 109.961 108.800 -0.027 0.000 2.198 273 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.260 273 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.260 273 G C -0.359 174.617 174.900 0.126 0.000 1.025 273 G CA 0.340 45.467 45.100 0.045 0.000 0.769 273 G HN 0.385 nan 8.290 nan 0.000 0.507 274 D N -0.139 120.324 120.400 0.105 0.000 2.473 274 D HA 0.371 5.011 4.640 -0.000 0.000 0.226 274 D C 1.028 177.436 176.300 0.179 0.000 1.089 274 D CA -0.836 53.295 54.000 0.219 0.000 0.883 274 D CB 0.053 41.056 40.800 0.338 0.000 1.029 274 D HN 0.034 nan 8.370 nan 0.000 0.517 275 N N 3.040 121.881 118.700 0.235 0.000 2.280 275 N HA -0.009 4.731 4.740 -0.000 0.000 0.192 275 N C 1.355 176.995 175.510 0.217 0.000 1.109 275 N CA -0.080 53.098 53.050 0.214 0.000 0.855 275 N CB 0.549 39.198 38.487 0.270 0.000 0.974 275 N HN 0.393 nan 8.380 nan 0.000 0.482 276 L N 0.953 122.290 121.223 0.189 0.000 2.049 276 L HA 0.025 4.365 4.340 -0.000 0.000 0.203 276 L C 1.949 178.941 176.870 0.203 0.000 1.074 276 L CA 1.796 56.681 54.840 0.074 0.000 0.749 276 L CB -1.088 40.951 42.059 -0.033 0.000 0.907 276 L HN -0.035 nan 8.230 nan 0.000 0.439 277 T N 0.662 115.354 114.554 0.230 0.000 2.684 277 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 277 T C -0.553 174.200 174.700 0.087 0.000 1.036 277 T CA 1.933 64.140 62.100 0.178 0.000 1.148 277 T CB -1.215 67.657 68.868 0.006 0.000 0.863 277 T HN 0.292 nan 8.240 nan 0.000 0.436 278 P HA -0.050 nan 4.420 nan 0.000 0.219 278 P C 1.186 178.432 177.300 -0.090 0.000 1.146 278 P CA 0.654 63.737 63.100 -0.029 0.000 0.808 278 P CB -0.180 31.511 31.700 -0.014 0.000 0.779 279 F N -0.893 118.884 119.950 -0.288 0.000 2.171 279 F HA -0.161 4.366 4.527 -0.000 0.000 0.300 279 F C 1.780 177.247 175.800 -0.554 0.000 1.090 279 F CA 1.587 59.227 58.000 -0.600 0.000 1.293 279 F CB -0.624 37.684 39.000 -1.153 0.000 1.013 279 F HN -0.182 nan 8.300 nan 0.000 0.486 280 F N -0.104 119.820 119.950 -0.044 0.000 2.270 280 F HA -0.009 4.518 4.527 -0.000 0.000 0.295 280 F C 2.229 177.975 175.800 -0.091 0.000 1.087 280 F CA 0.787 58.758 58.000 -0.049 0.000 1.365 280 F CB -0.455 38.648 39.000 0.172 0.000 1.056 280 F HN -0.137 nan 8.300 nan 0.000 0.506 281 I N 0.171 120.801 120.570 0.101 0.000 2.493 281 I HA -0.279 3.891 4.170 -0.000 0.000 0.254 281 I C 1.907 177.975 176.117 -0.083 0.000 1.160 281 I CA 0.773 62.097 61.300 0.040 0.000 1.445 281 I CB -0.467 37.502 38.000 -0.051 0.000 1.086 281 I HN 0.177 nan 8.210 nan 0.000 0.433 282 N N 0.779 119.364 118.700 -0.190 0.000 2.149 282 N HA -0.209 4.531 4.740 -0.000 0.000 0.188 282 N C 1.846 177.184 175.510 -0.288 0.000 1.019 282 N CA 1.347 54.254 53.050 -0.239 0.000 0.857 282 N CB -0.205 38.078 38.487 -0.341 0.000 0.997 282 N HN 0.508 nan 8.380 nan 0.000 0.426 283 Q N 0.324 119.885 119.800 -0.399 0.000 2.046 283 Q HA 0.032 4.372 4.340 -0.000 0.000 0.200 283 Q C 2.154 177.685 176.000 -0.783 0.000 0.975 283 Q CA 1.423 56.858 55.803 -0.613 0.000 0.836 283 Q CB -0.139 28.253 28.738 -0.576 0.000 0.896 283 Q HN 0.370 nan 8.270 nan 0.000 0.428 284 A N 0.831 123.422 122.820 -0.381 0.000 1.908 284 A HA -0.233 4.086 4.320 -0.000 0.000 0.218 284 A C 2.030 179.630 177.584 0.027 0.000 1.181 284 A CA 1.345 53.304 52.037 -0.131 0.000 0.627 284 A CB -0.378 18.686 19.000 0.106 0.000 0.818 284 A HN 0.252 nan 8.150 nan 0.000 0.445 285 Q N -0.640 119.161 119.800 0.000 0.000 2.172 285 Q HA -0.081 4.258 4.340 -0.000 0.000 0.200 285 Q C 2.144 178.232 176.000 0.146 0.000 0.964 285 Q CA 1.830 57.689 55.803 0.095 0.000 0.855 285 Q CB -1.052 27.699 28.738 0.022 0.000 0.918 285 Q HN 0.666 nan 8.270 nan 0.000 0.444 286 T N 0.614 115.187 114.554 0.030 0.000 2.777 286 T HA -0.092 4.258 4.350 -0.000 0.000 0.266 286 T C 1.744 176.609 174.700 0.275 0.000 1.040 286 T CA 0.995 63.152 62.100 0.095 0.000 1.141 286 T CB -0.347 68.529 68.868 0.013 0.000 0.868 286 T HN 0.393 nan 8.240 nan 0.000 0.444 287 Y N -0.221 120.152 120.300 0.121 0.000 2.181 287 Y HA -0.118 4.432 4.550 -0.000 0.000 0.288 287 Y C 2.315 178.307 175.900 0.153 0.000 1.146 287 Y CA 0.532 58.714 58.100 0.136 0.000 1.164 287 Y CB -0.361 38.184 38.460 0.142 0.000 0.982 287 Y HN 0.148 nan 8.280 nan 0.000 0.515 288 F N 1.567 121.663 119.950 0.244 0.000 2.095 288 F HA -0.274 4.253 4.527 -0.000 0.000 0.298 288 F C 2.349 178.231 175.800 0.136 0.000 1.104 288 F CA 1.549 59.654 58.000 0.176 0.000 1.232 288 F CB -0.294 38.800 39.000 0.157 0.000 0.987 288 F HN -0.016 nan 8.300 nan 0.000 0.475 289 Q N 0.266 120.194 119.800 0.214 0.000 2.224 289 Q HA -0.094 4.246 4.340 -0.000 0.000 0.203 289 Q C 2.494 178.508 176.000 0.023 0.000 0.970 289 Q CA 1.401 57.268 55.803 0.107 0.000 0.865 289 Q CB -0.329 28.516 28.738 0.178 0.000 0.922 289 Q HN 0.540 nan 8.270 nan 0.000 0.445 290 I N 0.276 120.887 120.570 0.069 0.000 2.233 290 I HA -0.207 3.963 4.170 -0.000 0.000 0.243 290 I C 2.213 178.346 176.117 0.027 0.000 1.093 290 I CA 0.936 62.283 61.300 0.078 0.000 1.380 290 I CB -0.279 37.805 38.000 0.140 0.000 1.067 290 I HN 0.046 nan 8.210 nan 0.000 0.413 291 A N 0.517 123.289 122.820 -0.081 0.000 1.969 291 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 291 A C 2.348 179.632 177.584 -0.501 0.000 1.169 291 A CA 1.643 53.465 52.037 -0.358 0.000 0.635 291 A CB -0.497 18.137 19.000 -0.610 0.000 0.810 291 A HN 0.334 nan 8.150 nan 0.000 0.445 292 K N -0.260 119.888 120.400 -0.420 0.000 2.063 292 K HA -0.244 4.076 4.320 -0.000 0.000 0.208 292 K C 2.158 178.677 176.600 -0.136 0.000 1.048 292 K CA 1.846 57.946 56.287 -0.311 0.000 0.928 292 K CB -0.222 32.123 32.500 -0.258 0.000 0.713 292 K HN 0.654 nan 8.250 nan 0.000 0.442 293 Q N -0.798 118.973 119.800 -0.050 0.000 2.124 293 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 293 Q C 2.135 178.213 176.000 0.130 0.000 0.977 293 Q CA 1.458 57.290 55.803 0.049 0.000 0.850 293 Q CB -0.142 28.641 28.738 0.075 0.000 0.901 293 Q HN 0.530 nan 8.270 nan 0.000 0.429 294 G N -0.015 108.898 108.800 0.189 0.000 2.403 294 G HA2 -0.151 3.808 3.960 -0.000 0.000 0.216 294 G HA3 -0.151 3.808 3.960 -0.000 0.000 0.216 294 G C 1.497 176.633 174.900 0.394 0.000 1.154 294 G CA 0.491 45.880 45.100 0.481 0.000 0.784 294 G HN 0.179 nan 8.290 nan 0.000 0.538 295 V N 0.574 120.459 119.914 -0.048 0.000 2.343 295 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 295 V C 2.884 178.971 176.094 -0.013 0.000 1.051 295 V CA 2.122 64.347 62.300 -0.127 0.000 1.036 295 V CB -0.540 31.068 31.823 -0.358 0.000 0.654 295 V HN 0.413 nan 8.190 nan 0.000 0.451 296 Q N -0.402 119.381 119.800 -0.029 0.000 2.079 296 Q HA -0.254 4.085 4.340 -0.000 0.000 0.200 296 Q C 2.073 178.111 176.000 0.063 0.000 0.974 296 Q CA 1.977 57.767 55.803 -0.021 0.000 0.840 296 Q CB -0.228 28.601 28.738 0.152 0.000 0.898 296 Q HN 0.756 nan 8.270 nan 0.000 0.430 297 D N 0.215 120.705 120.400 0.149 0.000 2.097 297 D HA -0.186 4.454 4.640 -0.000 0.000 0.195 297 D C 1.778 178.180 176.300 0.169 0.000 0.989 297 D CA 0.739 54.866 54.000 0.210 0.000 0.827 297 D CB 0.056 41.039 40.800 0.305 0.000 0.966 297 D HN 0.098 nan 8.370 nan 0.000 0.456 298 L N -0.543 120.710 121.223 0.049 0.000 2.005 298 L HA -0.104 4.236 4.340 -0.000 0.000 0.207 298 L C 1.774 178.426 176.870 -0.365 0.000 1.072 298 L CA 1.704 56.377 54.840 -0.279 0.000 0.744 298 L CB -0.955 40.671 42.059 -0.723 0.000 0.895 298 L HN 0.222 nan 8.230 nan 0.000 0.433 299 Y N -2.297 117.978 120.300 -0.042 0.000 2.337 299 Y HA -0.117 4.433 4.550 -0.000 0.000 0.293 299 Y C 1.875 177.783 175.900 0.013 0.000 1.123 299 Y CA 1.564 59.622 58.100 -0.070 0.000 1.201 299 Y CB -0.200 38.208 38.460 -0.085 0.000 1.011 299 Y HN 0.212 nan 8.280 nan 0.000 0.545 300 Y N -1.740 118.717 120.300 0.261 0.000 2.351 300 Y HA -0.046 4.503 4.550 -0.000 0.000 0.291 300 Y C 2.375 178.342 175.900 0.112 0.000 1.153 300 Y CA 0.216 58.422 58.100 0.178 0.000 1.193 300 Y CB -0.444 38.110 38.460 0.157 0.000 1.187 300 Y HN -0.030 nan 8.280 nan 0.000 0.524 301 N N 0.164 119.012 118.700 0.247 0.000 2.084 301 N HA -0.183 4.557 4.740 -0.000 0.000 0.190 301 N C 1.491 177.061 175.510 0.101 0.000 1.030 301 N CA 1.739 54.881 53.050 0.152 0.000 0.849 301 N CB -0.112 38.454 38.487 0.132 0.000 1.012 301 N HN 0.290 nan 8.380 nan 0.000 0.423 302 C N -0.033 119.315 119.300 0.080 0.000 2.564 302 C HA 0.179 4.639 4.460 -0.000 0.000 0.281 302 C C 2.691 177.683 174.990 0.004 0.000 1.314 302 C CA -0.072 58.964 59.018 0.030 0.000 1.706 302 C CB -0.977 26.776 27.740 0.020 0.000 2.109 302 C HN 0.427 nan 8.230 nan 0.000 0.502 303 L N 0.790 122.019 121.223 0.011 0.000 2.130 303 L HA 0.161 4.501 4.340 -0.000 0.000 0.200 303 L C 2.794 179.717 176.870 0.088 0.000 1.075 303 L CA 1.578 56.426 54.840 0.013 0.000 0.768 303 L CB -1.294 40.777 42.059 0.021 0.000 0.933 303 L HN 0.440 nan 8.230 nan 0.000 0.451 304 G N -0.568 108.329 108.800 0.162 0.000 2.470 304 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.220 304 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.220 304 G C 0.676 175.654 174.900 0.130 0.000 1.121 304 G CA 0.707 45.915 45.100 0.179 0.000 0.766 304 G HN 0.288 nan 8.290 nan 0.000 0.553 305 D N 0.027 120.497 120.400 0.116 0.000 2.462 305 D HA 0.097 4.737 4.640 -0.000 0.000 0.221 305 D C 0.087 176.423 176.300 0.060 0.000 1.173 305 D CA -0.406 53.643 54.000 0.082 0.000 0.831 305 D CB 0.241 41.090 40.800 0.082 0.000 1.001 305 D HN 0.215 nan 8.370 nan 0.000 0.499 306 D N 2.147 122.587 120.400 0.067 0.000 2.533 306 D HA -0.051 4.589 4.640 -0.000 0.000 0.236 306 D C -1.106 175.218 176.300 0.040 0.000 1.137 306 D CA -1.020 53.017 54.000 0.062 0.000 0.867 306 D CB 1.890 42.757 40.800 0.111 0.000 1.170 306 D HN -0.004 nan 8.370 nan 0.000 0.474 307 P HA -0.165 nan 4.420 nan 0.000 0.218 307 P C 0.885 178.137 177.300 -0.080 0.000 1.146 307 P CA 1.285 64.372 63.100 -0.022 0.000 0.813 307 P CB 0.391 32.080 31.700 -0.019 0.000 0.778 308 E N -1.934 118.186 120.200 -0.133 0.000 2.399 308 E HA 0.094 4.444 4.350 -0.000 0.000 0.205 308 E C 0.691 176.931 176.600 -0.600 0.000 0.906 308 E CA 0.027 56.185 56.400 -0.403 0.000 0.998 308 E CB 0.285 29.634 29.700 -0.585 0.000 1.002 308 E HN 0.137 nan 8.360 nan 0.000 0.501 309 F N -0.125 119.823 119.950 -0.004 0.000 2.698 309 F HA 0.272 4.799 4.527 -0.000 0.000 0.304 309 F C 1.764 177.609 175.800 0.075 0.000 1.108 309 F CA -0.258 57.769 58.000 0.045 0.000 1.263 309 F CB 0.713 39.736 39.000 0.037 0.000 1.013 309 F HN -0.062 nan 8.300 nan 0.000 0.532 310 S N 0.872 116.656 115.700 0.141 0.000 2.359 310 S HA -0.296 4.174 4.470 -0.000 0.000 0.223 310 S C 2.044 176.699 174.600 0.091 0.000 1.039 310 S CA 2.569 60.830 58.200 0.102 0.000 1.042 310 S CB -0.290 62.944 63.200 0.056 0.000 0.915 310 S HN 0.522 nan 8.310 nan 0.000 0.439 311 D N -1.085 119.365 120.400 0.083 0.000 2.117 311 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 311 D C 1.855 178.203 176.300 0.081 0.000 0.987 311 D CA 1.474 55.513 54.000 0.065 0.000 0.829 311 D CB -0.413 40.419 40.800 0.054 0.000 0.961 311 D HN 0.625 nan 8.370 nan 0.000 0.460 312 Y N 0.985 121.310 120.300 0.041 0.000 2.145 312 Y HA -0.167 4.383 4.550 -0.000 0.000 0.286 312 Y C 1.898 177.781 175.900 -0.028 0.000 1.145 312 Y CA 1.805 59.927 58.100 0.038 0.000 1.148 312 Y CB -0.492 38.052 38.460 0.139 0.000 0.981 312 Y HN -0.031 nan 8.280 nan 0.000 0.507 313 N N 0.478 119.137 118.700 -0.069 0.000 2.166 313 N HA -0.138 4.602 4.740 -0.000 0.000 0.186 313 N C 1.863 177.210 175.510 -0.271 0.000 1.019 313 N CA 1.528 54.440 53.050 -0.229 0.000 0.856 313 N CB -0.357 38.124 38.487 -0.010 0.000 0.993 313 N HN 0.467 nan 8.380 nan 0.000 0.426 314 R N 0.008 120.431 120.500 -0.127 0.000 2.092 314 R HA 0.019 4.359 4.340 -0.000 0.000 0.231 314 R C 1.976 178.184 176.300 -0.153 0.000 1.119 314 R CA 1.213 57.260 56.100 -0.088 0.000 0.970 314 R CB -0.442 29.855 30.300 -0.005 0.000 0.864 314 R HN 0.182 nan 8.270 nan 0.000 0.440 315 T N 0.860 115.294 114.554 -0.199 0.000 2.708 315 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 315 T C 2.005 176.501 174.700 -0.339 0.000 1.037 315 T CA 1.402 63.379 62.100 -0.205 0.000 1.146 315 T CB -0.126 68.629 68.868 -0.190 0.000 0.865 315 T HN -0.003 nan 8.240 nan 0.000 0.435 316 V N 1.470 121.029 119.914 -0.591 0.000 2.358 316 V HA -0.152 3.967 4.120 -0.000 0.000 0.246 316 V C 2.468 177.956 176.094 -1.010 0.000 1.047 316 V CA 1.624 63.402 62.300 -0.870 0.000 1.035 316 V CB -0.595 30.545 31.823 -1.139 0.000 0.658 316 V HN 0.491 nan 8.190 nan 0.000 0.452 317 M N -0.895 118.223 119.600 -0.804 0.000 2.229 317 M HA -0.136 4.344 4.480 -0.000 0.000 0.264 317 M C 2.432 178.636 176.300 -0.160 0.000 1.063 317 M CA 1.611 56.488 55.300 -0.705 0.000 1.114 317 M CB -0.410 31.782 32.600 -0.680 0.000 1.387 317 M HN 0.202 nan 8.290 nan 0.000 0.420 318 R N 0.155 120.631 120.500 -0.040 0.000 2.092 318 R HA -0.108 4.232 4.340 -0.000 0.000 0.231 318 R C 2.149 178.587 176.300 0.230 0.000 1.119 318 R CA 1.144 57.385 56.100 0.235 0.000 0.970 318 R CB -0.449 29.989 30.300 0.229 0.000 0.864 318 R HN 0.421 nan 8.270 nan 0.000 0.440 319 N N 0.510 119.233 118.700 0.039 0.000 2.058 319 N HA -0.199 4.541 4.740 -0.000 0.000 0.191 319 N C 1.459 177.116 175.510 0.244 0.000 1.037 319 N CA 1.371 54.464 53.050 0.072 0.000 0.848 319 N CB -0.104 38.330 38.487 -0.089 0.000 1.021 319 N HN 0.227 nan 8.380 nan 0.000 0.422 320 W N 1.406 122.768 121.300 0.103 0.000 2.363 320 W HA -0.008 4.652 4.660 -0.000 0.000 0.296 320 W C 2.454 179.182 176.519 0.347 0.000 1.212 320 W CA 0.989 58.478 57.345 0.239 0.000 1.260 320 W CB -1.468 28.131 29.460 0.230 0.000 1.131 320 W HN 0.104 nan 8.180 nan 0.000 0.530 321 T N -0.201 114.662 114.554 0.515 0.000 2.746 321 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 321 T C 2.062 176.838 174.700 0.127 0.000 1.039 321 T CA 2.030 64.290 62.100 0.266 0.000 1.142 321 T CB -0.803 67.973 68.868 -0.154 0.000 0.866 321 T HN 0.261 nan 8.240 nan 0.000 0.444 322 G N 1.218 110.152 108.800 0.223 0.000 2.408 322 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 322 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 322 G C 1.481 176.464 174.900 0.138 0.000 1.150 322 G CA 0.949 46.218 45.100 0.283 0.000 0.776 322 G HN 0.471 nan 8.290 nan 0.000 0.542 323 K N -0.610 119.844 120.400 0.089 0.000 2.057 323 K HA -0.118 4.201 4.320 -0.000 0.000 0.207 323 K C 2.023 178.406 176.600 -0.361 0.000 1.049 323 K CA 1.275 57.461 56.287 -0.169 0.000 0.931 323 K CB -0.270 32.091 32.500 -0.231 0.000 0.714 323 K HN 0.500 nan 8.250 nan 0.000 0.440 324 W N 0.365 121.717 121.300 0.087 0.000 3.077 324 W HA 0.095 4.754 4.660 -0.000 0.000 0.266 324 W C 1.581 178.107 176.519 0.011 0.000 1.300 324 W CA -0.616 56.748 57.345 0.033 0.000 1.586 324 W CB 0.101 29.575 29.460 0.022 0.000 1.103 324 W HN 0.127 nan 8.180 nan 0.000 0.652 325 L N 1.028 122.346 121.223 0.158 0.000 2.093 325 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 325 L C 2.260 179.161 176.870 0.050 0.000 1.085 325 L CA 2.091 56.963 54.840 0.053 0.000 0.755 325 L CB -0.876 41.219 42.059 0.061 0.000 0.904 325 L HN 0.076 nan 8.230 nan 0.000 0.435 326 E N -0.463 119.767 120.200 0.049 0.000 2.031 326 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 326 E C -0.516 176.099 176.600 0.024 0.000 0.994 326 E CA 1.604 58.018 56.400 0.024 0.000 0.800 326 E CB -0.777 28.919 29.700 -0.006 0.000 0.752 326 E HN 0.366 nan 8.360 nan 0.000 0.447 327 P HA -0.083 nan 4.420 nan 0.000 0.218 327 P C 1.023 178.387 177.300 0.108 0.000 1.149 327 P CA 1.488 64.623 63.100 0.058 0.000 0.817 327 P CB 0.028 31.790 31.700 0.104 0.000 0.785 328 T N -0.767 113.883 114.554 0.160 0.000 2.821 328 T HA -0.043 4.306 4.350 -0.000 0.000 0.267 328 T C 1.742 176.482 174.700 0.067 0.000 1.046 328 T CA 0.914 63.126 62.100 0.187 0.000 1.139 328 T CB -0.731 68.222 68.868 0.141 0.000 0.871 328 T HN 0.079 nan 8.240 nan 0.000 0.454 329 I N 1.259 121.843 120.570 0.023 0.000 2.315 329 I HA -0.144 4.026 4.170 -0.000 0.000 0.248 329 I C 2.871 178.999 176.117 0.019 0.000 1.117 329 I CA 0.916 62.216 61.300 0.000 0.000 1.404 329 I CB -0.398 37.600 38.000 -0.004 0.000 1.071 329 I HN 0.190 nan 8.210 nan 0.000 0.419 330 A N 0.753 123.586 122.820 0.021 0.000 1.933 330 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 330 A C 2.536 180.133 177.584 0.020 0.000 1.175 330 A CA 1.816 53.862 52.037 0.016 0.000 0.628 330 A CB -0.734 18.268 19.000 0.004 0.000 0.814 330 A HN 0.431 nan 8.150 nan 0.000 0.444 331 A N -0.281 122.539 122.820 0.000 0.000 1.877 331 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 331 A C 2.170 179.811 177.584 0.094 0.000 1.186 331 A CA 1.495 53.474 52.037 -0.098 0.000 0.620 331 A CB -0.596 18.197 19.000 -0.345 0.000 0.822 331 A HN 0.464 nan 8.150 nan 0.000 0.443 332 L N -1.011 120.329 121.223 0.195 0.000 2.093 332 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 332 L C 2.799 179.780 176.870 0.183 0.000 1.085 332 L CA 1.573 56.573 54.840 0.267 0.000 0.755 332 L CB -0.449 41.634 42.059 0.041 0.000 0.904 332 L HN 0.470 nan 8.230 nan 0.000 0.435 333 R N 0.348 120.907 120.500 0.097 0.000 2.083 333 R HA -0.199 4.140 4.340 -0.000 0.000 0.237 333 R C 1.765 178.123 176.300 0.096 0.000 1.137 333 R CA 2.160 58.302 56.100 0.070 0.000 0.951 333 R CB -0.221 30.100 30.300 0.035 0.000 0.851 333 R HN 0.309 nan 8.270 nan 0.000 0.434 334 D N -0.098 120.364 120.400 0.103 0.000 2.144 334 D HA -0.161 4.479 4.640 -0.000 0.000 0.200 334 D C 1.533 177.892 176.300 0.099 0.000 0.978 334 D CA 0.932 54.980 54.000 0.080 0.000 0.833 334 D CB -0.380 40.459 40.800 0.065 0.000 0.961 334 D HN 0.204 nan 8.370 nan 0.000 0.470 335 F N 1.012 120.996 119.950 0.057 0.000 2.269 335 F HA -0.162 4.365 4.527 -0.000 0.000 0.301 335 F C 2.055 177.847 175.800 -0.012 0.000 1.082 335 F CA 0.868 58.873 58.000 0.008 0.000 1.360 335 F CB -0.073 39.063 39.000 0.226 0.000 1.041 335 F HN -0.157 nan 8.300 nan 0.000 0.512 336 M N -0.001 119.697 119.600 0.165 0.000 2.346 336 M HA -0.126 4.354 4.480 -0.000 0.000 0.263 336 M C 2.481 178.846 176.300 0.109 0.000 1.064 336 M CA 1.255 56.709 55.300 0.257 0.000 1.083 336 M CB -2.219 30.503 32.600 0.204 0.000 1.399 336 M HN 0.278 nan 8.290 nan 0.000 0.435 337 G N -0.047 108.718 108.800 -0.057 0.000 2.448 337 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.219 337 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.219 337 G C 1.513 176.290 174.900 -0.206 0.000 1.127 337 G CA 0.357 45.404 45.100 -0.088 0.000 0.766 337 G HN 0.406 nan 8.290 nan 0.000 0.552 338 L N -0.192 120.722 121.223 -0.516 0.000 2.141 338 L HA 0.199 4.538 4.340 -0.000 0.000 0.209 338 L C 2.374 179.040 176.870 -0.341 0.000 1.094 338 L CA 1.175 55.601 54.840 -0.690 0.000 0.763 338 L CB -0.578 40.641 42.059 -1.400 0.000 0.908 338 L HN 0.251 nan 8.230 nan 0.000 0.437 339 F N -0.336 119.570 119.950 -0.073 0.000 2.202 339 F HA -0.206 4.320 4.527 -0.000 0.000 0.301 339 F C 2.434 178.271 175.800 0.062 0.000 1.082 339 F CA 1.076 59.124 58.000 0.080 0.000 1.313 339 F CB -0.733 38.323 39.000 0.094 0.000 1.024 339 F HN 0.195 nan 8.300 nan 0.000 0.495 340 A N -0.422 122.508 122.820 0.182 0.000 2.119 340 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 340 A C 2.075 179.733 177.584 0.124 0.000 1.153 340 A CA 0.966 53.081 52.037 0.130 0.000 0.692 340 A CB -0.325 18.724 19.000 0.081 0.000 0.799 340 A HN 0.123 nan 8.150 nan 0.000 0.458 341 K N -0.305 120.170 120.400 0.125 0.000 2.418 341 K HA 0.192 4.512 4.320 -0.000 0.000 0.195 341 K C 0.312 177.147 176.600 0.392 0.000 1.035 341 K CA 0.052 56.452 56.287 0.188 0.000 1.003 341 K CB -0.270 32.268 32.500 0.063 0.000 0.793 341 K HN 0.456 nan 8.250 nan 0.000 0.494 342 L N 2.379 123.789 121.223 0.313 0.000 2.452 342 L HA 0.122 4.462 4.340 -0.000 0.000 0.267 342 L C -2.007 174.981 176.870 0.196 0.000 1.188 342 L CA -1.900 53.061 54.840 0.201 0.000 0.821 342 L CB -0.183 41.932 42.059 0.094 0.000 1.102 342 L HN -0.159 nan 8.230 nan 0.000 0.470 343 P HA 0.063 nan 4.420 nan 0.000 0.268 343 P C -0.669 176.712 177.300 0.135 0.000 1.205 343 P CA -0.269 62.942 63.100 0.185 0.000 0.771 343 P CB 0.617 32.459 31.700 0.237 0.000 0.858 344 A N 2.925 125.806 122.820 0.102 0.000 2.561 344 A HA 0.368 4.687 4.320 -0.000 0.000 0.234 344 A C 1.595 179.205 177.584 0.043 0.000 1.055 344 A CA 0.841 52.919 52.037 0.068 0.000 0.756 344 A CB -1.284 17.748 19.000 0.054 0.000 0.986 344 A HN 0.919 nan 8.150 nan 0.000 0.505 345 G N 1.419 110.232 108.800 0.022 0.000 2.179 345 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.260 345 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.260 345 G C 0.972 175.844 174.900 -0.046 0.000 0.977 345 G CA 1.184 46.276 45.100 -0.014 0.000 0.641 345 G HN 1.111 nan 8.290 nan 0.000 0.533 346 T N -0.739 113.802 114.554 -0.021 0.000 2.674 346 T HA 0.229 4.579 4.350 -0.000 0.000 0.265 346 T C 1.204 175.844 174.700 -0.100 0.000 1.039 346 T CA 2.333 64.386 62.100 -0.078 0.000 1.150 346 T CB -0.029 68.862 68.868 0.039 0.000 0.864 346 T HN 0.907 nan 8.240 nan 0.000 0.427 347 T N 0.432 114.963 114.554 -0.039 0.000 2.762 347 T HA 0.503 4.852 4.350 -0.000 0.000 0.301 347 T C -2.318 172.352 174.700 -0.050 0.000 1.299 347 T CA -0.821 61.245 62.100 -0.057 0.000 1.005 347 T CB 1.850 70.691 68.868 -0.044 0.000 1.377 347 T HN 0.324 nan 8.240 nan 0.000 0.504 348 D N 0.005 120.358 120.400 -0.080 0.000 2.592 348 D HA 0.395 5.035 4.640 -0.000 0.000 0.263 348 D C 0.823 177.053 176.300 -0.116 0.000 1.132 348 D CA -0.814 53.140 54.000 -0.077 0.000 0.996 348 D CB 1.015 41.786 40.800 -0.049 0.000 1.442 348 D HN 0.548 nan 8.370 nan 0.000 0.486 349 K N -0.390 119.955 120.400 -0.092 0.000 2.113 349 K HA -0.239 4.081 4.320 -0.000 0.000 0.208 349 K C 1.579 178.140 176.600 -0.065 0.000 1.047 349 K CA 1.658 57.889 56.287 -0.095 0.000 0.928 349 K CB 0.062 32.531 32.500 -0.052 0.000 0.716 349 K HN 0.546 nan 8.250 nan 0.000 0.446 350 E N 0.350 120.527 120.200 -0.038 0.000 2.072 350 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 350 E C 1.726 178.322 176.600 -0.007 0.000 0.985 350 E CA 1.228 57.623 56.400 -0.009 0.000 0.801 350 E CB 0.135 29.830 29.700 -0.007 0.000 0.750 350 E HN 0.374 nan 8.360 nan 0.000 0.452 351 E N 0.314 120.492 120.200 -0.037 0.000 2.051 351 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 351 E C 2.267 178.851 176.600 -0.026 0.000 0.991 351 E CA 1.074 57.454 56.400 -0.033 0.000 0.799 351 E CB -0.108 29.555 29.700 -0.062 0.000 0.748 351 E HN 0.368 nan 8.360 nan 0.000 0.449 352 I N 1.101 121.607 120.570 -0.107 0.000 2.163 352 I HA -0.271 3.898 4.170 -0.000 0.000 0.243 352 I C 2.496 178.627 176.117 0.024 0.000 1.085 352 I CA 1.267 62.486 61.300 -0.135 0.000 1.347 352 I CB -0.473 37.240 38.000 -0.480 0.000 1.044 352 I HN 0.098 nan 8.210 nan 0.000 0.408 353 T N 0.795 115.353 114.554 0.007 0.000 2.708 353 T HA -0.175 4.175 4.350 -0.000 0.000 0.266 353 T C 2.071 176.887 174.700 0.193 0.000 1.037 353 T CA 1.515 63.655 62.100 0.066 0.000 1.146 353 T CB -0.400 68.527 68.868 0.099 0.000 0.865 353 T HN 0.485 nan 8.240 nan 0.000 0.435 354 A N 1.900 124.834 122.820 0.190 0.000 1.940 354 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 354 A C 2.587 180.303 177.584 0.220 0.000 1.176 354 A CA 2.243 54.412 52.037 0.221 0.000 0.631 354 A CB -0.899 18.169 19.000 0.114 0.000 0.814 354 A HN 0.620 nan 8.150 nan 0.000 0.446 355 S N -0.689 115.125 115.700 0.189 0.000 2.402 355 S HA -0.046 4.424 4.470 -0.000 0.000 0.229 355 S C 1.799 176.609 174.600 0.350 0.000 1.021 355 S CA 1.174 59.507 58.200 0.221 0.000 0.974 355 S CB -0.376 62.932 63.200 0.180 0.000 0.800 355 S HN 0.249 nan 8.310 nan 0.000 0.484 356 L N 0.450 121.866 121.223 0.323 0.000 2.056 356 L HA 0.066 4.406 4.340 -0.000 0.000 0.207 356 L C 2.395 179.316 176.870 0.085 0.000 1.078 356 L CA 1.742 56.673 54.840 0.151 0.000 0.749 356 L CB -1.684 40.294 42.059 -0.136 0.000 0.901 356 L HN 0.365 nan 8.230 nan 0.000 0.433 357 Y N 0.005 120.386 120.300 0.136 0.000 2.274 357 Y HA -0.210 4.340 4.550 -0.000 0.000 0.290 357 Y C 2.799 178.784 175.900 0.140 0.000 1.145 357 Y CA 1.003 59.177 58.100 0.123 0.000 1.203 357 Y CB -0.085 38.431 38.460 0.093 0.000 0.984 357 Y HN 0.144 nan 8.280 nan 0.000 0.533 358 R N -0.692 119.980 120.500 0.287 0.000 2.073 358 R HA -0.153 4.187 4.340 -0.000 0.000 0.234 358 R C 2.146 178.579 176.300 0.222 0.000 1.134 358 R CA 1.635 57.865 56.100 0.217 0.000 0.952 358 R CB -0.725 29.672 30.300 0.161 0.000 0.850 358 R HN 0.196 nan 8.270 nan 0.000 0.433 359 V N 0.523 120.574 119.914 0.229 0.000 2.295 359 V HA -0.203 3.916 4.120 -0.000 0.000 0.246 359 V C 2.369 178.626 176.094 0.271 0.000 1.049 359 V CA 1.557 63.992 62.300 0.225 0.000 1.024 359 V CB -0.283 31.680 31.823 0.233 0.000 0.648 359 V HN 0.120 nan 8.190 nan 0.000 0.447 360 V N 0.134 120.199 119.914 0.252 0.000 2.358 360 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 360 V C 2.270 178.613 176.094 0.416 0.000 1.047 360 V CA 2.132 64.632 62.300 0.334 0.000 1.035 360 V CB -0.699 31.260 31.823 0.227 0.000 0.658 360 V HN 0.540 nan 8.190 nan 0.000 0.452 361 D N 0.005 120.604 120.400 0.332 0.000 2.144 361 D HA -0.146 4.494 4.640 -0.000 0.000 0.199 361 D C 1.921 178.372 176.300 0.251 0.000 0.984 361 D CA 1.279 55.442 54.000 0.271 0.000 0.834 361 D CB -0.325 40.609 40.800 0.224 0.000 0.955 361 D HN 0.404 nan 8.370 nan 0.000 0.465 362 D N -0.486 120.081 120.400 0.278 0.000 2.117 362 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 362 D C 1.833 178.366 176.300 0.388 0.000 0.987 362 D CA 0.502 54.671 54.000 0.281 0.000 0.829 362 D CB -0.422 40.548 40.800 0.283 0.000 0.961 362 D HN 0.328 nan 8.370 nan 0.000 0.460 363 W N 1.550 123.021 121.300 0.285 0.000 2.388 363 W HA -0.042 4.618 4.660 -0.000 0.000 0.294 363 W C 1.980 178.709 176.519 0.351 0.000 1.212 363 W CA 0.900 58.471 57.345 0.376 0.000 1.271 363 W CB -0.421 29.158 29.460 0.198 0.000 1.126 363 W HN -0.130 nan 8.180 nan 0.000 0.535 364 I N 0.402 121.020 120.570 0.081 0.000 2.252 364 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 364 I C 2.492 178.543 176.117 -0.110 0.000 1.102 364 I CA 2.051 63.254 61.300 -0.161 0.000 1.385 364 I CB -0.603 37.431 38.000 0.057 0.000 1.064 364 I HN 0.092 nan 8.210 nan 0.000 0.414 365 E N 0.954 121.159 120.200 0.009 0.000 2.047 365 E HA -0.236 4.114 4.350 -0.000 0.000 0.191 365 E C 1.366 177.921 176.600 -0.074 0.000 0.987 365 E CA 1.483 57.876 56.400 -0.012 0.000 0.799 365 E CB 0.160 29.885 29.700 0.040 0.000 0.752 365 E HN 0.377 nan 8.360 nan 0.000 0.449 366 D N -1.502 118.856 120.400 -0.070 0.000 2.333 366 D HA -0.019 4.620 4.640 -0.000 0.000 0.208 366 D C 0.499 176.465 176.300 -0.557 0.000 0.984 366 D CA 0.815 54.628 54.000 -0.312 0.000 0.873 366 D CB 0.307 40.854 40.800 -0.422 0.000 0.935 366 D HN 0.360 nan 8.370 nan 0.000 0.521 367 Y N -0.355 119.854 120.300 -0.151 0.000 3.199 367 Y HA 0.361 4.911 4.550 -0.000 0.000 0.211 367 Y C 2.183 177.848 175.900 -0.392 0.000 0.959 367 Y CA -0.025 57.969 58.100 -0.177 0.000 1.528 367 Y CB -0.712 37.724 38.460 -0.040 0.000 1.487 367 Y HN -0.138 nan 8.280 nan 0.000 0.403 368 A N 0.975 123.503 122.820 -0.487 0.000 1.892 368 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 368 A C 2.278 179.771 177.584 -0.150 0.000 1.188 368 A CA 2.999 54.786 52.037 -0.416 0.000 0.631 368 A CB -1.322 17.207 19.000 -0.786 0.000 0.822 368 A HN 0.530 nan 8.150 nan 0.000 0.447 369 S N -0.619 114.970 115.700 -0.185 0.000 2.419 369 S HA -0.143 4.327 4.470 -0.000 0.000 0.233 369 S C 1.790 176.298 174.600 -0.154 0.000 1.016 369 S CA 0.990 59.118 58.200 -0.119 0.000 0.974 369 S CB -0.390 62.749 63.200 -0.102 0.000 0.786 369 S HN 0.521 nan 8.310 nan 0.000 0.492 370 R N 1.776 122.095 120.500 -0.302 0.000 2.189 370 R HA 0.140 4.479 4.340 -0.000 0.000 0.223 370 R C 1.899 178.054 176.300 -0.243 0.000 1.092 370 R CA 1.177 57.024 56.100 -0.422 0.000 0.989 370 R CB -0.913 28.708 30.300 -1.132 0.000 0.876 370 R HN 0.838 nan 8.270 nan 0.000 0.457 371 I N -2.518 117.983 120.570 -0.115 0.000 3.947 371 I HA 0.248 4.418 4.170 -0.000 0.000 0.327 371 I C -0.977 175.177 176.117 0.060 0.000 1.519 371 I CA -0.274 61.046 61.300 0.033 0.000 1.122 371 I CB 0.394 38.483 38.000 0.149 0.000 1.146 371 I HN -0.210 nan 8.210 nan 0.000 0.442 372 D N 1.505 121.920 120.400 0.026 0.000 2.870 372 D HA -0.270 4.370 4.640 -0.000 0.000 0.228 372 D C -0.220 176.117 176.300 0.061 0.000 1.147 372 D CA 0.816 54.831 54.000 0.025 0.000 0.757 372 D CB -1.622 39.183 40.800 0.009 0.000 1.091 372 D HN 0.526 nan 8.370 nan 0.000 0.429 373 F N 1.697 121.635 119.950 -0.019 0.000 2.472 373 F HA 0.178 4.705 4.527 -0.000 0.000 0.364 373 F C 0.811 176.616 175.800 0.009 0.000 1.090 373 F CA -0.428 57.585 58.000 0.021 0.000 1.188 373 F CB 0.625 39.658 39.000 0.055 0.000 1.105 373 F HN -0.340 nan 8.300 nan 0.000 0.536 374 K N 6.811 126.884 120.400 -0.545 0.000 2.111 374 K HA 0.303 4.623 4.320 -0.000 0.000 0.249 374 K C -0.155 176.259 176.600 -0.309 0.000 1.157 374 K CA -0.055 56.036 56.287 -0.327 0.000 1.048 374 K CB -0.110 32.239 32.500 -0.253 0.000 1.498 374 K HN 0.606 nan 8.250 nan 0.000 0.344 375 A N 2.072 124.895 122.820 0.005 0.000 2.363 375 A HA 0.142 4.462 4.320 -0.000 0.000 0.270 375 A C -0.109 177.589 177.584 0.190 0.000 1.121 375 A CA -0.480 51.720 52.037 0.273 0.000 0.800 375 A CB 0.357 19.680 19.000 0.540 0.000 1.052 375 A HN 0.506 nan 8.150 nan 0.000 0.493 376 D N 2.456 122.978 120.400 0.203 0.000 2.473 376 D HA 0.125 4.765 4.640 -0.000 0.000 0.226 376 D C 1.487 177.911 176.300 0.206 0.000 1.089 376 D CA -0.451 53.645 54.000 0.160 0.000 0.883 376 D CB 0.600 41.467 40.800 0.112 0.000 1.029 376 D HN 0.691 nan 8.370 nan 0.000 0.517 377 R N 3.466 124.108 120.500 0.236 0.000 2.113 377 R HA -0.208 4.131 4.340 -0.000 0.000 0.244 377 R C 0.915 177.389 176.300 0.291 0.000 1.142 377 R CA 1.888 58.165 56.100 0.295 0.000 0.953 377 R CB -0.555 29.961 30.300 0.359 0.000 0.860 377 R HN 0.354 nan 8.270 nan 0.000 0.438 378 D N 0.312 120.894 120.400 0.302 0.000 2.183 378 D HA -0.181 4.459 4.640 -0.000 0.000 0.203 378 D C 1.824 178.205 176.300 0.135 0.000 0.969 378 D CA 0.884 55.055 54.000 0.286 0.000 0.842 378 D CB -0.343 40.609 40.800 0.252 0.000 0.957 378 D HN 0.493 nan 8.370 nan 0.000 0.484 379 Q N 0.258 120.128 119.800 0.117 0.000 2.119 379 Q HA -0.010 4.330 4.340 -0.000 0.000 0.201 379 Q C 2.582 178.618 176.000 0.059 0.000 0.972 379 Q CA 0.680 56.532 55.803 0.081 0.000 0.847 379 Q CB 0.091 28.880 28.738 0.085 0.000 0.903 379 Q HN 0.379 nan 8.270 nan 0.000 0.433 380 I N -0.302 120.311 120.570 0.071 0.000 2.202 380 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 380 I C 2.165 178.252 176.117 -0.051 0.000 1.091 380 I CA 0.813 62.133 61.300 0.034 0.000 1.368 380 I CB -0.214 37.831 38.000 0.075 0.000 1.058 380 I HN 0.028 nan 8.210 nan 0.000 0.410 381 V N 1.099 120.938 119.914 -0.125 0.000 2.343 381 V HA -0.315 3.805 4.120 -0.000 0.000 0.247 381 V C 2.533 178.546 176.094 -0.135 0.000 1.051 381 V CA 1.982 64.130 62.300 -0.254 0.000 1.036 381 V CB -0.695 30.741 31.823 -0.644 0.000 0.654 381 V HN 0.426 nan 8.190 nan 0.000 0.451 382 K N 0.339 120.705 120.400 -0.056 0.000 2.057 382 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 382 K C 2.154 178.745 176.600 -0.014 0.000 1.049 382 K CA 1.620 57.899 56.287 -0.013 0.000 0.931 382 K CB -0.317 32.197 32.500 0.024 0.000 0.714 382 K HN 0.428 nan 8.250 nan 0.000 0.440 383 A N 0.559 123.372 122.820 -0.012 0.000 1.933 383 A HA -0.087 4.232 4.320 -0.000 0.000 0.218 383 A C 2.195 179.768 177.584 -0.018 0.000 1.175 383 A CA 1.518 53.552 52.037 -0.006 0.000 0.628 383 A CB -0.454 18.549 19.000 0.005 0.000 0.814 383 A HN 0.183 nan 8.150 nan 0.000 0.444 384 V N 0.077 119.964 119.914 -0.045 0.000 2.379 384 V HA -0.198 3.922 4.120 -0.000 0.000 0.245 384 V C 2.476 178.547 176.094 -0.038 0.000 1.044 384 V CA 1.666 63.934 62.300 -0.054 0.000 1.036 384 V CB -0.727 31.024 31.823 -0.119 0.000 0.664 384 V HN 0.569 nan 8.190 nan 0.000 0.453 385 L N 0.470 121.663 121.223 -0.050 0.000 2.187 385 L HA -0.185 4.155 4.340 -0.000 0.000 0.213 385 L C 2.635 179.502 176.870 -0.005 0.000 1.100 385 L CA 1.287 56.108 54.840 -0.031 0.000 0.765 385 L CB -0.799 41.239 42.059 -0.035 0.000 0.904 385 L HN 0.387 nan 8.230 nan 0.000 0.437 386 A N 0.319 123.138 122.820 -0.002 0.000 2.076 386 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 386 A C 2.267 179.860 177.584 0.015 0.000 1.160 386 A CA 1.609 53.651 52.037 0.007 0.000 0.653 386 A CB -0.871 18.133 19.000 0.007 0.000 0.801 386 A HN 0.469 nan 8.150 nan 0.000 0.455 387 G N -1.187 107.626 108.800 0.022 0.000 2.813 387 G HA2 0.267 4.227 3.960 -0.000 0.000 0.209 387 G HA3 0.267 4.227 3.960 -0.000 0.000 0.209 387 G C 0.526 175.455 174.900 0.049 0.000 1.150 387 G CA -0.309 44.812 45.100 0.035 0.000 0.785 387 G HN 0.410 nan 8.290 nan 0.000 0.535 388 L N 1.489 122.741 121.223 0.048 0.000 2.418 388 L HA 0.192 4.532 4.340 -0.000 0.000 0.274 388 L C 0.545 177.442 176.870 0.046 0.000 1.135 388 L CA -0.020 54.857 54.840 0.060 0.000 0.870 388 L CB 0.808 42.884 42.059 0.029 0.000 1.154 388 L HN 0.125 nan 8.230 nan 0.000 0.462 389 K N 0.000 120.433 120.400 0.055 0.000 2.780 389 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 389 K CA 0.000 56.311 56.287 0.041 0.000 0.838 389 K CB 0.000 32.522 32.500 0.037 0.000 1.064 389 K HN 0.000 nan 8.250 nan 0.000 0.543