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 1t8r_1_D DATA FIRST_RESID 8 DATA SEQUENCE LTPAQALDKL DALYEQSVVA LRNAIGNYIT SGELPDENAR KQGLFVYPSL DATA SEQUENCE TVTWDGSTTN PPKTRAFGRF THAGSYTTTI TRPTLFRSYL NEQLTLLYQD DATA SEQUENCE YGAHISVQPS QHEIPYPYVI DGSELTLDRS XSAGLTRYFP TTELAQXXXX DATA SEQUENCE XXXXXXXXXX FSPLSHFDAR RVDFSLARLR HYTGTPVEHF QPFVLFTNYT DATA SEQUENCE RYVDEFVRWG CSQILDPDSP YIALSCAGGN WITAETEAPE EAISDLAWKK DATA SEQUENCE HQXPAWHLIT ADGQGITLVN IGVGPSNAKT ICDHLAVLRP DVWLXIGHCG DATA SEQUENCE GLRESQAIGD YVLAHAYLRD DHVLDAVLPP DIPIPSIAEV QRALYDATKL DATA SEQUENCE VSGRPGEEVK QRLRTGTVVT TDDRNWELRY SASALRFNLS RAVAIDXESA DATA SEQUENCE TIAAQGYRFR VPYGTLLCVS DKPLHGEIKL PGQANRFYEG AISEHLQIGI DATA SEQUENCE RAIDLLRAEG DRLHSRKLRT FNEPPFR 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.839 176.870 -0.053 0.000 1.165 8 L CA 0.000 54.857 54.840 0.028 0.000 0.813 8 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 9 T N 1.298 115.761 114.554 -0.152 0.000 2.927 9 T HA 0.628 4.978 4.350 0.000 0.000 0.281 9 T C -2.205 172.273 174.700 -0.370 0.000 0.998 9 T CA -1.633 60.185 62.100 -0.470 0.000 1.019 9 T CB 1.590 70.257 68.868 -0.335 0.000 1.061 9 T HN 0.468 nan 8.240 nan 0.000 0.518 10 P HA -0.170 nan 4.420 nan 0.000 0.214 10 P C 1.738 178.954 177.300 -0.140 0.000 1.169 10 P CA 2.127 65.079 63.100 -0.248 0.000 0.908 10 P CB -0.358 31.201 31.700 -0.235 0.000 0.791 11 A N -0.739 122.006 122.820 -0.124 0.000 1.940 11 A HA -0.288 4.032 4.320 0.000 0.000 0.219 11 A C 2.221 179.777 177.584 -0.045 0.000 1.176 11 A CA 1.789 53.788 52.037 -0.064 0.000 0.631 11 A CB -1.282 17.689 19.000 -0.048 0.000 0.814 11 A HN 0.262 nan 8.150 nan 0.000 0.446 12 Q N -0.730 119.034 119.800 -0.061 0.000 2.046 12 Q HA -0.061 4.279 4.340 0.000 0.000 0.200 12 Q C 2.496 178.484 176.000 -0.019 0.000 0.975 12 Q CA 1.253 57.038 55.803 -0.031 0.000 0.836 12 Q CB -0.395 28.323 28.738 -0.032 0.000 0.896 12 Q HN 0.669 nan 8.270 nan 0.000 0.428 13 A N 1.264 124.060 122.820 -0.039 0.000 1.908 13 A HA -0.177 4.143 4.320 0.000 0.000 0.218 13 A C 2.125 179.715 177.584 0.011 0.000 1.181 13 A CA 1.203 53.231 52.037 -0.014 0.000 0.627 13 A CB -0.784 18.199 19.000 -0.028 0.000 0.818 13 A HN 0.278 nan 8.150 nan 0.000 0.445 14 L N -0.522 120.702 121.223 0.002 0.000 2.046 14 L HA -0.204 4.136 4.340 0.000 0.000 0.208 14 L C 2.107 179.000 176.870 0.037 0.000 1.077 14 L CA 1.507 56.360 54.840 0.022 0.000 0.747 14 L CB -0.695 41.370 42.059 0.009 0.000 0.896 14 L HN 0.350 nan 8.230 nan 0.000 0.432 15 D N -0.010 120.406 120.400 0.027 0.000 2.117 15 D HA -0.192 4.448 4.640 0.000 0.000 0.198 15 D C 2.112 178.442 176.300 0.051 0.000 0.982 15 D CA 1.149 55.171 54.000 0.037 0.000 0.828 15 D CB -0.010 40.806 40.800 0.026 0.000 0.967 15 D HN 0.234 nan 8.370 nan 0.000 0.464 16 K N 0.453 120.880 120.400 0.047 0.000 2.148 16 K HA -0.039 4.281 4.320 0.000 0.000 0.204 16 K C 2.287 178.937 176.600 0.083 0.000 1.050 16 K CA 0.397 56.719 56.287 0.058 0.000 0.942 16 K CB -0.010 32.518 32.500 0.047 0.000 0.724 16 K HN 0.062 nan 8.250 nan 0.000 0.446 17 L N 0.832 122.107 121.223 0.086 0.000 2.027 17 L HA -0.214 4.126 4.340 0.000 0.000 0.206 17 L C 2.207 179.172 176.870 0.159 0.000 1.074 17 L CA 1.218 56.128 54.840 0.117 0.000 0.745 17 L CB -0.450 41.666 42.059 0.095 0.000 0.898 17 L HN 0.245 nan 8.230 nan 0.000 0.433 18 D N 0.023 120.503 120.400 0.133 0.000 2.104 18 D HA -0.199 4.441 4.640 0.000 0.000 0.194 18 D C 2.140 178.541 176.300 0.168 0.000 0.994 18 D CA 1.641 55.738 54.000 0.161 0.000 0.830 18 D CB 0.114 40.980 40.800 0.110 0.000 0.959 18 D HN 0.334 nan 8.370 nan 0.000 0.452 19 A N 0.983 123.874 122.820 0.118 0.000 1.851 19 A HA -0.158 4.162 4.320 0.000 0.000 0.216 19 A C 2.527 180.173 177.584 0.103 0.000 1.195 19 A CA 1.110 53.203 52.037 0.093 0.000 0.622 19 A CB -0.996 18.046 19.000 0.070 0.000 0.831 19 A HN 0.236 nan 8.150 nan 0.000 0.444 20 L N -2.111 119.185 121.223 0.121 0.000 2.042 20 L HA -0.227 4.113 4.340 0.000 0.000 0.210 20 L C 2.630 179.594 176.870 0.157 0.000 1.076 20 L CA 1.943 56.858 54.840 0.125 0.000 0.749 20 L CB -0.635 41.504 42.059 0.134 0.000 0.893 20 L HN 0.621 nan 8.230 nan 0.000 0.432 21 Y N 1.098 121.451 120.300 0.088 0.000 2.089 21 Y HA -0.250 4.300 4.550 0.000 0.000 0.282 21 Y C 2.679 178.621 175.900 0.069 0.000 1.139 21 Y CA 1.623 59.780 58.100 0.095 0.000 1.123 21 Y CB -0.183 38.349 38.460 0.120 0.000 0.980 21 Y HN 0.106 nan 8.280 nan 0.000 0.493 22 E N 0.395 120.586 120.200 -0.015 0.000 2.097 22 E HA -0.329 4.021 4.350 0.000 0.000 0.196 22 E C 2.178 178.717 176.600 -0.101 0.000 1.000 22 E CA 1.696 58.035 56.400 -0.102 0.000 0.804 22 E CB -0.614 29.101 29.700 0.025 0.000 0.740 22 E HN 0.704 nan 8.360 nan 0.000 0.454 23 Q N 0.573 120.356 119.800 -0.028 0.000 2.061 23 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 23 Q C 2.223 178.216 176.000 -0.012 0.000 0.984 23 Q CA 2.032 57.832 55.803 -0.005 0.000 0.846 23 Q CB 0.038 28.791 28.738 0.025 0.000 0.902 23 Q HN 0.091 nan 8.270 nan 0.000 0.421 24 S N -0.053 115.626 115.700 -0.035 0.000 2.355 24 S HA -0.138 4.332 4.470 0.000 0.000 0.222 24 S C 1.911 176.475 174.600 -0.060 0.000 1.031 24 S CA 1.133 59.333 58.200 0.000 0.000 0.993 24 S CB -0.438 62.755 63.200 -0.012 0.000 0.859 24 S HN 0.514 nan 8.310 nan 0.000 0.453 25 V N 1.749 121.516 119.914 -0.245 0.000 2.407 25 V HA -0.108 4.012 4.120 0.000 0.000 0.248 25 V C 1.937 177.952 176.094 -0.133 0.000 1.055 25 V CA 1.759 63.909 62.300 -0.251 0.000 1.049 25 V CB -0.592 30.983 31.823 -0.414 0.000 0.662 25 V HN 0.351 nan 8.190 nan 0.000 0.455 26 V N 0.934 120.791 119.914 -0.095 0.000 2.358 26 V HA -0.152 3.968 4.120 0.000 0.000 0.246 26 V C 3.045 179.144 176.094 0.008 0.000 1.047 26 V CA 2.157 64.433 62.300 -0.040 0.000 1.035 26 V CB -1.362 30.448 31.823 -0.023 0.000 0.658 26 V HN 0.697 nan 8.190 nan 0.000 0.452 27 A N -0.597 122.262 122.820 0.064 0.000 1.908 27 A HA -0.191 4.129 4.320 0.000 0.000 0.218 27 A C 2.284 180.005 177.584 0.229 0.000 1.181 27 A CA 1.926 54.075 52.037 0.187 0.000 0.627 27 A CB -0.557 18.602 19.000 0.265 0.000 0.818 27 A HN 0.472 nan 8.150 nan 0.000 0.445 28 L N -1.148 120.091 121.223 0.027 0.000 2.056 28 L HA -0.178 4.162 4.340 0.000 0.000 0.207 28 L C 2.888 179.609 176.870 -0.250 0.000 1.078 28 L CA 1.396 55.986 54.840 -0.416 0.000 0.749 28 L CB -0.320 41.456 42.059 -0.471 0.000 0.901 28 L HN 0.408 nan 8.230 nan 0.000 0.433 29 R N -0.396 120.020 120.500 -0.139 0.000 2.083 29 R HA -0.192 4.148 4.340 0.000 0.000 0.237 29 R C 1.984 178.238 176.300 -0.077 0.000 1.137 29 R CA 1.848 57.879 56.100 -0.115 0.000 0.951 29 R CB -0.346 29.908 30.300 -0.076 0.000 0.851 29 R HN 0.399 nan 8.270 nan 0.000 0.434 30 N N 0.613 119.304 118.700 -0.015 0.000 2.025 30 N HA -0.192 4.548 4.740 0.000 0.000 0.194 30 N C 1.695 177.239 175.510 0.056 0.000 1.044 30 N CA 1.870 54.937 53.050 0.028 0.000 0.851 30 N CB -0.533 37.995 38.487 0.067 0.000 1.036 30 N HN 0.236 nan 8.380 nan 0.000 0.422 31 A N 0.830 123.727 122.820 0.129 0.000 1.927 31 A HA -0.183 4.137 4.320 0.000 0.000 0.220 31 A C 2.282 179.949 177.584 0.138 0.000 1.185 31 A CA 1.433 53.628 52.037 0.262 0.000 0.639 31 A CB -0.947 18.369 19.000 0.526 0.000 0.820 31 A HN 0.318 nan 8.150 nan 0.000 0.451 32 I N -0.653 119.808 120.570 -0.181 0.000 2.226 32 I HA -0.197 3.973 4.170 0.000 0.000 0.245 32 I C 2.735 178.762 176.117 -0.151 0.000 1.100 32 I CA 1.113 62.153 61.300 -0.435 0.000 1.374 32 I CB -0.766 36.928 38.000 -0.511 0.000 1.057 32 I HN 0.415 nan 8.210 nan 0.000 0.413 33 G N 1.109 109.859 108.800 -0.084 0.000 2.421 33 G HA2 -0.255 3.705 3.960 0.000 0.000 0.216 33 G HA3 -0.255 3.705 3.960 0.000 0.000 0.216 33 G C 1.428 176.329 174.900 0.001 0.000 1.171 33 G CA 0.772 45.847 45.100 -0.041 0.000 0.775 33 G HN 0.302 nan 8.290 nan 0.000 0.543 34 N N -0.070 118.659 118.700 0.048 0.000 2.069 34 N HA -0.155 4.585 4.740 0.000 0.000 0.191 34 N C 1.879 177.439 175.510 0.084 0.000 1.031 34 N CA 1.347 54.438 53.050 0.068 0.000 0.852 34 N CB -0.645 37.905 38.487 0.105 0.000 1.018 34 N HN 0.474 nan 8.380 nan 0.000 0.423 35 Y N 1.553 121.884 120.300 0.052 0.000 2.224 35 Y HA -0.051 4.499 4.550 0.000 0.000 0.289 35 Y C 2.160 178.063 175.900 0.006 0.000 1.146 35 Y CA 1.228 59.373 58.100 0.075 0.000 1.182 35 Y CB -0.267 38.316 38.460 0.204 0.000 0.983 35 Y HN -0.002 nan 8.280 nan 0.000 0.524 36 I N -0.530 120.003 120.570 -0.062 0.000 2.286 36 I HA -0.253 3.917 4.170 0.000 0.000 0.245 36 I C 2.486 178.517 176.117 -0.144 0.000 1.104 36 I CA 1.722 62.941 61.300 -0.135 0.000 1.397 36 I CB -0.722 37.240 38.000 -0.064 0.000 1.072 36 I HN 0.346 nan 8.210 nan 0.000 0.417 37 T N -2.026 112.472 114.554 -0.094 0.000 2.812 37 T HA -0.068 4.282 4.350 0.000 0.000 0.264 37 T C 1.812 176.458 174.700 -0.090 0.000 1.042 37 T CA 1.422 63.477 62.100 -0.076 0.000 1.140 37 T CB -0.244 68.597 68.868 -0.045 0.000 0.870 37 T HN 0.436 nan 8.240 nan 0.000 0.445 38 S N -0.015 115.625 115.700 -0.099 0.000 2.891 38 S HA 0.599 5.069 4.470 0.000 0.000 0.247 38 S C 1.790 176.299 174.600 -0.151 0.000 1.063 38 S CA 0.438 58.580 58.200 -0.096 0.000 0.857 38 S CB 0.160 63.330 63.200 -0.051 0.000 0.800 38 S HN 1.240 nan 8.310 nan 0.000 0.540 39 G N 1.086 109.776 108.800 -0.185 0.000 2.276 39 G HA2 -0.078 3.882 3.960 0.000 0.000 0.177 39 G HA3 -0.078 3.882 3.960 0.000 0.000 0.177 39 G C -0.343 174.544 174.900 -0.022 0.000 1.017 39 G CA -0.110 44.830 45.100 -0.268 0.000 0.750 39 G HN 0.620 nan 8.290 nan 0.000 0.506 40 E N 0.635 120.859 120.200 0.039 0.000 2.376 40 E HA 0.453 4.803 4.350 0.000 0.000 0.266 40 E C -0.320 176.393 176.600 0.189 0.000 1.009 40 E CA -0.345 56.107 56.400 0.086 0.000 0.902 40 E CB 0.400 30.139 29.700 0.064 0.000 0.972 40 E HN 0.101 nan 8.360 nan 0.000 0.439 41 L N 6.019 127.284 121.223 0.071 0.000 2.331 41 L HA 0.451 4.791 4.340 0.000 0.000 0.275 41 L C -2.077 174.783 176.870 -0.017 0.000 1.022 41 L CA -1.984 52.846 54.840 -0.017 0.000 0.812 41 L CB 0.983 42.906 42.059 -0.226 0.000 1.257 41 L HN 0.593 nan 8.230 nan 0.000 0.435 42 P HA 0.167 nan 4.420 nan 0.000 0.272 42 P C -1.335 175.925 177.300 -0.068 0.000 1.230 42 P CA -0.505 62.604 63.100 0.015 0.000 0.788 42 P CB 0.331 32.102 31.700 0.118 0.000 0.949 43 D N 1.821 122.177 120.400 -0.073 0.000 2.295 43 D HA -0.006 4.634 4.640 0.000 0.000 0.248 43 D C 0.551 176.788 176.300 -0.105 0.000 1.154 43 D CA -0.332 53.620 54.000 -0.081 0.000 0.857 43 D CB 0.909 41.671 40.800 -0.063 0.000 1.117 43 D HN 0.219 nan 8.370 nan 0.000 0.468 44 E N 2.392 122.539 120.200 -0.089 0.000 2.339 44 E HA -0.248 4.102 4.350 0.000 0.000 0.201 44 E C 1.253 177.800 176.600 -0.088 0.000 1.015 44 E CA 0.845 57.193 56.400 -0.086 0.000 0.841 44 E CB -0.165 29.501 29.700 -0.057 0.000 0.754 44 E HN 0.647 nan 8.360 nan 0.000 0.508 45 N N 0.590 119.241 118.700 -0.081 0.000 2.135 45 N HA -0.079 4.661 4.740 0.000 0.000 0.186 45 N C 1.666 177.120 175.510 -0.094 0.000 1.027 45 N CA 1.576 54.582 53.050 -0.073 0.000 0.849 45 N CB -0.132 38.322 38.487 -0.056 0.000 1.002 45 N HN 0.109 nan 8.380 nan 0.000 0.425 46 A N 0.656 123.404 122.820 -0.119 0.000 1.930 46 A HA -0.076 4.244 4.320 0.000 0.000 0.217 46 A C 2.192 179.648 177.584 -0.213 0.000 1.175 46 A CA 1.076 53.024 52.037 -0.148 0.000 0.627 46 A CB -0.457 18.448 19.000 -0.158 0.000 0.815 46 A HN 0.332 nan 8.150 nan 0.000 0.443 47 R N -0.308 120.031 120.500 -0.269 0.000 2.073 47 R HA -0.085 4.255 4.340 0.000 0.000 0.234 47 R C 1.901 178.102 176.300 -0.164 0.000 1.134 47 R CA 1.343 57.255 56.100 -0.313 0.000 0.952 47 R CB -0.266 29.865 30.300 -0.282 0.000 0.850 47 R HN 0.243 nan 8.270 nan 0.000 0.433 48 K N 0.647 120.979 120.400 -0.113 0.000 2.281 48 K HA -0.190 4.130 4.320 0.000 0.000 0.203 48 K C 1.881 178.442 176.600 -0.064 0.000 1.046 48 K CA 1.166 57.410 56.287 -0.072 0.000 0.938 48 K CB -0.034 32.432 32.500 -0.057 0.000 0.737 48 K HN 0.104 nan 8.250 nan 0.000 0.458 49 Q N -0.292 119.461 119.800 -0.079 0.000 2.425 49 Q HA 0.044 4.384 4.340 0.000 0.000 0.204 49 Q C 0.354 176.323 176.000 -0.052 0.000 0.933 49 Q CA 0.812 56.579 55.803 -0.060 0.000 0.939 49 Q CB 0.418 29.118 28.738 -0.063 0.000 1.044 49 Q HN 0.422 nan 8.270 nan 0.000 0.513 50 G N -0.069 108.689 108.800 -0.070 0.000 2.173 50 G HA2 -0.203 3.757 3.960 0.000 0.000 0.174 50 G HA3 -0.203 3.757 3.960 0.000 0.000 0.174 50 G C 0.375 175.240 174.900 -0.058 0.000 1.025 50 G CA 0.240 45.317 45.100 -0.038 0.000 0.706 50 G HN 0.338 nan 8.290 nan 0.000 0.499 51 L N -0.792 120.325 121.223 -0.177 0.000 1.994 51 L HA 0.166 4.506 4.340 0.000 0.000 0.208 51 L C 1.933 178.779 176.870 -0.039 0.000 1.071 51 L CA 1.791 56.480 54.840 -0.251 0.000 0.745 51 L CB -0.119 41.551 42.059 -0.649 0.000 0.892 51 L HN 0.449 nan 8.230 nan 0.000 0.431 52 F N -0.873 119.079 119.950 0.004 0.000 2.837 52 F HA 0.217 4.744 4.527 -0.000 0.000 0.298 52 F C 0.171 175.947 175.800 -0.039 0.000 1.161 52 F CA -0.814 57.178 58.000 -0.014 0.000 1.353 52 F CB 0.519 39.535 39.000 0.026 0.000 0.951 52 F HN -0.215 nan 8.300 nan 0.000 0.508 53 V N 0.379 120.372 119.914 0.132 0.000 2.532 53 V HA 0.196 4.316 4.120 0.000 0.000 0.295 53 V C -0.089 176.089 176.094 0.139 0.000 1.041 53 V CA -0.919 61.454 62.300 0.121 0.000 0.926 53 V CB 1.299 33.188 31.823 0.110 0.000 0.992 53 V HN 0.134 nan 8.190 nan 0.000 0.457 54 Y N 5.256 125.686 120.300 0.218 0.000 2.397 54 Y HA 0.223 4.773 4.550 0.000 0.000 0.335 54 Y C -1.766 174.250 175.900 0.193 0.000 1.213 54 Y CA -1.358 56.890 58.100 0.246 0.000 1.391 54 Y CB 0.389 38.987 38.460 0.229 0.000 1.293 54 Y HN 0.485 nan 8.280 nan 0.000 0.557 55 P HA 0.053 nan 4.420 nan 0.000 0.273 55 P C -0.954 176.464 177.300 0.196 0.000 1.250 55 P CA -0.292 62.950 63.100 0.237 0.000 0.793 55 P CB 0.829 32.659 31.700 0.216 0.000 1.011 56 S N 0.609 116.391 115.700 0.137 0.000 2.521 56 S HA 0.640 5.110 4.470 0.000 0.000 0.295 56 S C -1.502 173.145 174.600 0.079 0.000 1.098 56 S CA -0.611 57.653 58.200 0.106 0.000 0.999 56 S CB 0.109 63.368 63.200 0.099 0.000 1.034 56 S HN 0.284 nan 8.310 nan 0.000 0.483 57 L N 4.602 125.860 121.223 0.059 0.000 2.333 57 L HA 0.746 5.086 4.340 0.000 0.000 0.280 57 L C -0.752 176.141 176.870 0.039 0.000 1.004 57 L CA 0.309 55.179 54.840 0.050 0.000 0.820 57 L CB 1.740 43.834 42.059 0.059 0.000 1.247 57 L HN 0.710 nan 8.230 nan 0.000 0.416 58 T N 4.292 118.878 114.554 0.052 0.000 2.848 58 T HA 0.680 5.030 4.350 0.000 0.000 0.285 58 T C -0.958 173.801 174.700 0.098 0.000 0.995 58 T CA -0.480 61.668 62.100 0.080 0.000 0.970 58 T CB 1.719 70.643 68.868 0.093 0.000 0.976 58 T HN 0.318 nan 8.240 nan 0.000 0.441 59 V N 3.387 123.401 119.914 0.167 0.000 2.487 59 V HA 0.597 4.717 4.120 0.000 0.000 0.298 59 V C -0.077 176.211 176.094 0.324 0.000 1.028 59 V CA -0.638 61.799 62.300 0.228 0.000 0.860 59 V CB 2.057 34.026 31.823 0.245 0.000 0.991 59 V HN 1.031 nan 8.190 nan 0.000 0.427 60 T N 3.790 118.523 114.554 0.299 0.000 2.885 60 T HA 0.548 4.898 4.350 0.000 0.000 0.285 60 T C -1.436 173.408 174.700 0.240 0.000 1.019 60 T CA -0.415 61.850 62.100 0.275 0.000 1.010 60 T CB 1.741 70.765 68.868 0.259 0.000 1.022 60 T HN 0.663 nan 8.240 nan 0.000 0.466 61 W N 4.024 125.236 121.300 -0.147 0.000 2.781 61 W HA 0.354 5.014 4.660 -0.000 0.000 0.333 61 W C 0.622 177.056 176.519 -0.143 0.000 1.047 61 W CA -1.487 55.692 57.345 -0.277 0.000 1.236 61 W CB 1.199 30.130 29.460 -0.882 0.000 1.394 61 W HN 0.799 nan 8.180 nan 0.000 0.466 62 D N 2.496 122.627 120.400 -0.447 0.000 2.218 62 D HA -0.033 4.607 4.640 0.000 0.000 0.204 62 D C 1.445 177.269 176.300 -0.794 0.000 0.976 62 D CA 1.471 55.182 54.000 -0.481 0.000 0.853 62 D CB -0.150 40.446 40.800 -0.339 0.000 0.939 62 D HN 0.899 nan 8.370 nan 0.000 0.481 63 G N 0.439 108.170 108.800 -1.780 0.000 2.148 63 G HA2 -0.205 3.755 3.960 0.000 0.000 0.203 63 G HA3 -0.205 3.755 3.960 0.000 0.000 0.203 63 G C 0.119 174.317 174.900 -1.170 0.000 0.993 63 G CA 0.264 44.213 45.100 -1.919 0.000 0.661 63 G HN 0.844 nan 8.290 nan 0.000 0.518 64 S N -0.407 114.798 115.700 -0.825 0.000 2.707 64 S HA 0.832 5.302 4.470 0.000 0.000 0.303 64 S C -0.638 173.959 174.600 -0.005 0.000 1.132 64 S CA 0.104 58.150 58.200 -0.257 0.000 1.046 64 S CB 2.781 65.862 63.200 -0.199 0.000 1.004 64 S HN 0.756 nan 8.310 nan 0.000 0.483 65 T N 1.960 116.601 114.554 0.144 0.000 2.923 65 T HA 0.480 4.830 4.350 0.000 0.000 0.311 65 T C 1.420 176.158 174.700 0.063 0.000 1.183 65 T CA -0.287 61.901 62.100 0.147 0.000 1.020 65 T CB 1.686 70.691 68.868 0.230 0.000 1.165 65 T HN 0.813 nan 8.240 nan 0.000 0.482 66 T N 1.005 115.569 114.554 0.018 0.000 2.341 66 T HA -0.197 4.153 4.350 0.000 0.000 0.231 66 T C 0.731 175.428 174.700 -0.006 0.000 1.443 66 T CA 1.596 63.695 62.100 -0.002 0.000 1.212 66 T CB -0.610 68.247 68.868 -0.018 0.000 0.862 66 T HN 0.770 nan 8.240 nan 0.000 0.398 67 N N 2.145 120.824 118.700 -0.035 0.000 2.746 67 N HA 0.393 5.133 4.740 0.000 0.000 0.250 67 N C -3.548 171.903 175.510 -0.098 0.000 1.146 67 N CA -1.657 51.368 53.050 -0.043 0.000 0.828 67 N CB 1.117 39.580 38.487 -0.040 0.000 1.158 67 N HN 0.258 nan 8.380 nan 0.000 0.519 68 P HA 0.228 nan 4.420 nan 0.000 0.268 68 P C -2.439 174.760 177.300 -0.168 0.000 1.204 68 P CA -0.570 62.374 63.100 -0.260 0.000 0.768 68 P CB -0.016 31.620 31.700 -0.105 0.000 0.842 69 P HA -0.031 nan 4.420 nan 0.000 0.257 69 P C 0.449 177.715 177.300 -0.056 0.000 1.189 69 P CA 0.525 63.556 63.100 -0.115 0.000 0.780 69 P CB 0.216 31.845 31.700 -0.118 0.000 0.772 70 K N 1.525 121.895 120.400 -0.049 0.000 2.358 70 K HA 0.126 4.446 4.320 0.000 0.000 0.197 70 K C 0.901 177.473 176.600 -0.047 0.000 1.025 70 K CA 0.513 56.783 56.287 -0.029 0.000 1.104 70 K CB 0.394 32.886 32.500 -0.014 0.000 0.855 70 K HN 0.316 nan 8.250 nan 0.000 0.531 71 T N -0.110 114.403 114.554 -0.068 0.000 2.978 71 T HA 0.092 4.442 4.350 0.000 0.000 0.248 71 T C 0.777 175.411 174.700 -0.110 0.000 1.018 71 T CA -0.248 61.807 62.100 -0.075 0.000 1.026 71 T CB 0.693 69.522 68.868 -0.065 0.000 1.032 71 T HN 0.095 nan 8.240 nan 0.000 0.485 72 R N 1.496 121.901 120.500 -0.159 0.000 2.585 72 R HA 0.281 4.621 4.340 0.000 0.000 0.275 72 R C 1.398 177.544 176.300 -0.257 0.000 1.018 72 R CA 0.257 56.193 56.100 -0.275 0.000 1.072 72 R CB 0.295 30.378 30.300 -0.361 0.000 0.953 72 R HN 0.226 nan 8.270 nan 0.000 0.419 73 A N 5.335 127.992 122.820 -0.272 0.000 1.969 73 A HA -0.008 4.312 4.320 0.000 0.000 0.218 73 A C 0.326 177.911 177.584 0.001 0.000 1.169 73 A CA 1.029 53.023 52.037 -0.072 0.000 0.635 73 A CB -0.320 18.749 19.000 0.114 0.000 0.810 73 A HN 0.688 nan 8.150 nan 0.000 0.445 74 F N -4.929 114.987 119.950 -0.056 0.000 2.764 74 F HA 0.658 5.185 4.527 0.000 0.000 0.347 74 F C 0.916 176.624 175.800 -0.154 0.000 1.151 74 F CA -1.200 56.746 58.000 -0.090 0.000 1.021 74 F CB 0.382 39.337 39.000 -0.074 0.000 1.438 74 F HN 0.390 nan 8.300 nan 0.000 0.516 75 G N 1.002 109.864 108.800 0.103 0.000 2.305 75 G HA2 -0.255 3.705 3.960 0.000 0.000 0.287 75 G HA3 -0.255 3.705 3.960 0.000 0.000 0.287 75 G C -0.141 174.549 174.900 -0.350 0.000 1.036 75 G CA 0.527 45.548 45.100 -0.131 0.000 0.887 75 G HN 0.876 nan 8.290 nan 0.000 0.505 76 R N -1.458 118.779 120.500 -0.438 0.000 2.888 76 R HA 0.760 5.100 4.340 0.000 0.000 0.266 76 R C -1.039 174.781 176.300 -0.800 0.000 1.020 76 R CA -0.951 54.862 56.100 -0.478 0.000 0.963 76 R CB 0.919 31.103 30.300 -0.193 0.000 1.197 76 R HN 0.009 nan 8.270 nan 0.000 0.481 77 F N -0.130 119.406 119.950 -0.690 0.000 2.469 77 F HA 0.322 4.849 4.527 -0.000 0.000 0.332 77 F C 1.232 176.860 175.800 -0.286 0.000 1.103 77 F CA -0.343 57.242 58.000 -0.692 0.000 0.979 77 F CB 2.422 40.715 39.000 -1.178 0.000 1.137 77 F HN 0.509 nan 8.300 nan 0.000 0.463 78 T N 0.467 115.033 114.554 0.019 0.000 2.976 78 T HA 0.011 4.361 4.350 0.000 0.000 0.257 78 T C -0.275 174.574 174.700 0.248 0.000 1.051 78 T CA 1.145 63.301 62.100 0.093 0.000 1.141 78 T CB -0.245 68.676 68.868 0.089 0.000 0.881 78 T HN 0.719 nan 8.240 nan 0.000 0.461 79 H N -1.233 118.082 119.070 0.408 0.000 2.942 79 H HA 0.784 5.340 4.556 -0.000 0.000 0.316 79 H C -0.945 174.689 175.328 0.509 0.000 1.323 79 H CA -1.248 55.031 56.048 0.385 0.000 1.144 79 H CB 0.584 30.471 29.762 0.207 0.000 1.866 79 H HN 0.017 nan 8.280 nan 0.000 0.545 80 A N 0.003 123.124 122.820 0.503 0.000 2.302 80 A HA 0.803 5.123 4.320 0.000 0.000 0.285 80 A C 0.711 178.456 177.584 0.268 0.000 1.105 80 A CA 0.291 52.485 52.037 0.261 0.000 0.816 80 A CB -0.218 18.681 19.000 -0.168 0.000 1.067 80 A HN 1.687 nan 8.150 nan 0.000 0.489 81 G N -0.573 108.317 108.800 0.151 0.000 2.350 81 G HA2 0.411 4.371 3.960 0.000 0.000 0.282 81 G HA3 0.411 4.371 3.960 0.000 0.000 0.282 81 G C -0.781 174.145 174.900 0.044 0.000 1.314 81 G CA -0.179 44.931 45.100 0.018 0.000 0.915 81 G HN 1.135 nan 8.290 nan 0.000 0.499 82 S N -0.392 115.276 115.700 -0.054 0.000 2.475 82 S HA 0.756 5.226 4.470 0.000 0.000 0.298 82 S C -1.460 173.108 174.600 -0.053 0.000 1.119 82 S CA -0.278 57.969 58.200 0.079 0.000 1.085 82 S CB 1.037 64.313 63.200 0.127 0.000 1.028 82 S HN 0.475 nan 8.310 nan 0.000 0.489 83 Y N 0.870 121.249 120.300 0.132 0.000 2.350 83 Y HA 0.628 5.178 4.550 -0.000 0.000 0.338 83 Y C 0.623 176.531 175.900 0.012 0.000 0.961 83 Y CA -0.639 57.507 58.100 0.077 0.000 1.100 83 Y CB 2.009 40.502 38.460 0.054 0.000 1.179 83 Y HN 0.546 nan 8.280 nan 0.000 0.454 84 T N 1.078 115.699 114.554 0.112 0.000 2.887 84 T HA 0.789 5.139 4.350 0.000 0.000 0.292 84 T C -1.231 173.458 174.700 -0.019 0.000 1.087 84 T CA -0.407 61.718 62.100 0.042 0.000 1.009 84 T CB 1.846 70.749 68.868 0.058 0.000 1.203 84 T HN 0.694 nan 8.240 nan 0.000 0.518 85 T N 1.152 115.690 114.554 -0.028 0.000 3.128 85 T HA 0.483 4.833 4.350 0.000 0.000 0.363 85 T C -0.827 173.863 174.700 -0.016 0.000 1.610 85 T CA -0.328 61.743 62.100 -0.048 0.000 1.126 85 T CB 0.891 69.685 68.868 -0.123 0.000 1.416 85 T HN 0.986 nan 8.240 nan 0.000 0.480 86 T N 3.105 117.646 114.554 -0.022 0.000 2.919 86 T HA 0.654 5.004 4.350 0.000 0.000 0.302 86 T C 0.117 174.767 174.700 -0.084 0.000 1.031 86 T CA -0.753 61.340 62.100 -0.012 0.000 1.127 86 T CB 0.296 69.124 68.868 -0.065 0.000 0.952 86 T HN 0.467 nan 8.240 nan 0.000 0.540 87 I N 1.670 122.227 120.570 -0.021 0.000 2.569 87 I HA 0.522 4.692 4.170 0.000 0.000 0.296 87 I C 0.402 176.495 176.117 -0.040 0.000 1.028 87 I CA -0.476 60.791 61.300 -0.055 0.000 1.082 87 I CB 1.972 39.979 38.000 0.011 0.000 1.264 87 I HN 0.857 nan 8.210 nan 0.000 0.429 88 T N 4.963 119.423 114.554 -0.155 0.000 2.906 88 T HA 0.420 4.770 4.350 0.000 0.000 0.295 88 T C -0.278 174.231 174.700 -0.318 0.000 1.075 88 T CA -0.436 61.538 62.100 -0.210 0.000 1.005 88 T CB 0.909 69.776 68.868 -0.001 0.000 1.136 88 T HN 0.614 nan 8.240 nan 0.000 0.498 89 R N 1.510 121.544 120.500 -0.777 0.000 3.158 89 R HA -0.131 4.209 4.340 0.000 0.000 0.244 89 R C -2.361 173.919 176.300 -0.034 0.000 0.900 89 R CA 0.399 56.304 56.100 -0.324 0.000 0.618 89 R CB -2.080 28.220 30.300 0.001 0.000 1.061 89 R HN 0.589 nan 8.270 nan 0.000 0.471 90 P HA -0.131 nan 4.420 nan 0.000 0.215 90 P C 1.347 178.699 177.300 0.086 0.000 1.153 90 P CA 1.293 64.424 63.100 0.052 0.000 0.853 90 P CB 0.162 31.887 31.700 0.041 0.000 0.788 91 T N 0.090 114.676 114.554 0.053 0.000 2.708 91 T HA -0.166 4.184 4.350 0.000 0.000 0.266 91 T C 1.679 176.372 174.700 -0.012 0.000 1.037 91 T CA 1.185 63.307 62.100 0.036 0.000 1.146 91 T CB -1.041 67.852 68.868 0.041 0.000 0.865 91 T HN 0.015 nan 8.240 nan 0.000 0.435 92 L N 0.429 121.605 121.223 -0.077 0.000 2.043 92 L HA -0.008 4.332 4.340 0.000 0.000 0.212 92 L C 1.332 177.987 176.870 -0.359 0.000 1.075 92 L CA 1.818 56.499 54.840 -0.265 0.000 0.752 92 L CB -0.679 41.119 42.059 -0.434 0.000 0.891 92 L HN 0.223 nan 8.230 nan 0.000 0.432 93 F N -1.101 118.832 119.950 -0.027 0.000 2.660 93 F HA 0.217 4.744 4.527 -0.000 0.000 0.302 93 F C 2.084 177.913 175.800 0.049 0.000 1.103 93 F CA 0.029 58.039 58.000 0.016 0.000 1.340 93 F CB -0.372 38.646 39.000 0.029 0.000 1.048 93 F HN 0.034 nan 8.300 nan 0.000 0.551 94 R N 0.868 121.449 120.500 0.134 0.000 2.136 94 R HA -0.220 4.120 4.340 0.000 0.000 0.242 94 R C 2.088 178.428 176.300 0.066 0.000 1.131 94 R CA 2.520 58.670 56.100 0.084 0.000 0.937 94 R CB -0.995 29.331 30.300 0.043 0.000 0.863 94 R HN 0.131 nan 8.270 nan 0.000 0.435 95 S N -0.596 115.142 115.700 0.063 0.000 2.351 95 S HA -0.206 4.264 4.470 0.000 0.000 0.220 95 S C 1.645 176.267 174.600 0.036 0.000 1.035 95 S CA 1.447 59.671 58.200 0.041 0.000 1.031 95 S CB -0.801 62.427 63.200 0.045 0.000 0.928 95 S HN 0.518 nan 8.310 nan 0.000 0.433 96 Y N 2.328 122.612 120.300 -0.027 0.000 2.081 96 Y HA -0.174 4.376 4.550 0.000 0.000 0.280 96 Y C 2.015 177.813 175.900 -0.169 0.000 1.163 96 Y CA 1.477 59.530 58.100 -0.078 0.000 1.135 96 Y CB -0.618 37.860 38.460 0.030 0.000 0.970 96 Y HN 0.137 nan 8.280 nan 0.000 0.498 97 L N 0.113 121.285 121.223 -0.084 0.000 2.042 97 L HA -0.260 4.080 4.340 0.000 0.000 0.210 97 L C 2.343 179.050 176.870 -0.272 0.000 1.076 97 L CA 1.782 56.481 54.840 -0.235 0.000 0.749 97 L CB -0.764 41.308 42.059 0.022 0.000 0.893 97 L HN 0.326 nan 8.230 nan 0.000 0.432 98 N N 0.275 118.882 118.700 -0.155 0.000 2.058 98 N HA -0.263 4.477 4.740 0.000 0.000 0.191 98 N C 1.844 177.243 175.510 -0.185 0.000 1.037 98 N CA 1.678 54.648 53.050 -0.132 0.000 0.848 98 N CB -0.097 38.349 38.487 -0.069 0.000 1.021 98 N HN 0.274 nan 8.380 nan 0.000 0.422 99 E N -0.466 119.607 120.200 -0.212 0.000 2.070 99 E HA -0.280 4.070 4.350 0.000 0.000 0.197 99 E C 1.561 177.977 176.600 -0.307 0.000 1.004 99 E CA 1.273 57.542 56.400 -0.218 0.000 0.805 99 E CB -0.034 29.535 29.700 -0.219 0.000 0.744 99 E HN 0.450 nan 8.360 nan 0.000 0.451 100 Q N 0.364 119.821 119.800 -0.571 0.000 2.016 100 Q HA -0.093 4.247 4.340 0.000 0.000 0.200 100 Q C 2.565 178.307 176.000 -0.430 0.000 0.978 100 Q CA 0.947 56.321 55.803 -0.716 0.000 0.833 100 Q CB -0.479 27.302 28.738 -1.595 0.000 0.895 100 Q HN 0.403 nan 8.270 nan 0.000 0.427 101 L N 0.468 121.487 121.223 -0.339 0.000 2.083 101 L HA -0.187 4.153 4.340 0.000 0.000 0.209 101 L C 2.412 179.274 176.870 -0.014 0.000 1.083 101 L CA 1.357 56.146 54.840 -0.086 0.000 0.752 101 L CB -0.662 41.360 42.059 -0.061 0.000 0.899 101 L HN 0.237 nan 8.230 nan 0.000 0.433 102 T N 0.252 114.773 114.554 -0.056 0.000 2.684 102 T HA -0.191 4.159 4.350 0.000 0.000 0.267 102 T C 1.955 176.703 174.700 0.080 0.000 1.036 102 T CA 1.276 63.395 62.100 0.031 0.000 1.148 102 T CB -0.254 68.607 68.868 -0.011 0.000 0.863 102 T HN 0.194 nan 8.240 nan 0.000 0.436 103 L N 0.361 121.586 121.223 0.004 0.000 2.042 103 L HA -0.073 4.267 4.340 0.000 0.000 0.210 103 L C 2.429 179.345 176.870 0.077 0.000 1.076 103 L CA 1.261 56.113 54.840 0.019 0.000 0.749 103 L CB -0.558 41.483 42.059 -0.030 0.000 0.893 103 L HN 0.272 nan 8.230 nan 0.000 0.432 104 L N -2.232 119.018 121.223 0.045 0.000 2.217 104 L HA -0.202 4.138 4.340 0.000 0.000 0.211 104 L C 2.510 179.546 176.870 0.276 0.000 1.107 104 L CA 0.755 55.650 54.840 0.092 0.000 0.783 104 L CB -0.576 41.467 42.059 -0.026 0.000 0.919 104 L HN 0.194 nan 8.230 nan 0.000 0.442 105 Y N 1.048 121.414 120.300 0.109 0.000 2.153 105 Y HA -0.225 4.325 4.550 0.000 0.000 0.289 105 Y C 2.659 178.636 175.900 0.128 0.000 1.127 105 Y CA 1.588 59.762 58.100 0.123 0.000 1.131 105 Y CB -0.111 38.393 38.460 0.075 0.000 0.995 105 Y HN 0.153 nan 8.280 nan 0.000 0.505 106 Q N -0.369 119.517 119.800 0.144 0.000 1.984 106 Q HA -0.155 4.185 4.340 0.000 0.000 0.196 106 Q C 1.858 177.869 176.000 0.020 0.000 0.975 106 Q CA 1.350 57.169 55.803 0.026 0.000 0.827 106 Q CB -0.267 28.514 28.738 0.073 0.000 0.894 106 Q HN 0.441 nan 8.270 nan 0.000 0.438 107 D N -0.420 120.010 120.400 0.050 0.000 2.265 107 D HA -0.148 4.492 4.640 0.000 0.000 0.208 107 D C 0.930 177.145 176.300 -0.140 0.000 0.977 107 D CA 1.411 55.384 54.000 -0.045 0.000 0.871 107 D CB 0.155 40.930 40.800 -0.041 0.000 0.925 107 D HN 0.320 nan 8.370 nan 0.000 0.485 108 Y N -1.049 119.266 120.300 0.026 0.000 2.448 108 Y HA 0.283 4.833 4.550 0.000 0.000 0.257 108 Y C 1.343 177.367 175.900 0.206 0.000 1.089 108 Y CA 0.023 58.185 58.100 0.104 0.000 1.245 108 Y CB 0.899 39.315 38.460 -0.073 0.000 1.282 108 Y HN -0.104 nan 8.280 nan 0.000 0.529 109 G N 1.742 110.664 108.800 0.204 0.000 2.359 109 G HA2 -0.077 3.883 3.960 0.000 0.000 0.298 109 G HA3 -0.077 3.883 3.960 0.000 0.000 0.298 109 G C 0.084 175.122 174.900 0.229 0.000 1.030 109 G CA 0.195 45.337 45.100 0.070 0.000 1.149 109 G HN 0.598 nan 8.290 nan 0.000 0.512 110 A N 0.290 123.290 122.820 0.300 0.000 2.304 110 A HA 0.692 5.012 4.320 0.000 0.000 0.301 110 A C 0.201 178.011 177.584 0.375 0.000 1.132 110 A CA -0.318 51.945 52.037 0.377 0.000 0.819 110 A CB 0.643 19.889 19.000 0.409 0.000 1.094 110 A HN 1.206 nan 8.150 nan 0.000 0.492 111 H N 1.527 120.743 119.070 0.244 0.000 2.723 111 H HA 0.513 5.069 4.556 0.000 0.000 0.294 111 H C -0.616 174.840 175.328 0.214 0.000 1.079 111 H CA -0.206 55.970 56.048 0.214 0.000 1.411 111 H CB -0.043 29.810 29.762 0.151 0.000 1.439 111 H HN 0.446 nan 8.280 nan 0.000 0.474 112 I N 4.584 125.029 120.570 -0.207 0.000 2.359 112 I HA 0.292 4.462 4.170 0.000 0.000 0.294 112 I C -0.257 175.658 176.117 -0.335 0.000 0.987 112 I CA -0.593 60.605 61.300 -0.170 0.000 1.225 112 I CB 1.464 39.443 38.000 -0.035 0.000 1.366 112 I HN 0.672 nan 8.210 nan 0.000 0.466 113 S N 5.047 120.639 115.700 -0.180 0.000 2.536 113 S HA 0.766 5.236 4.470 0.000 0.000 0.271 113 S C -1.116 173.482 174.600 -0.005 0.000 1.134 113 S CA -0.711 57.431 58.200 -0.097 0.000 0.897 113 S CB 2.065 65.233 63.200 -0.055 0.000 1.094 113 S HN 0.272 nan 8.310 nan 0.000 0.473 114 V N 3.903 123.828 119.914 0.019 0.000 2.540 114 V HA 0.799 4.919 4.120 0.000 0.000 0.302 114 V C -0.879 175.248 176.094 0.056 0.000 1.035 114 V CA -0.399 61.928 62.300 0.045 0.000 0.873 114 V CB 1.505 33.357 31.823 0.049 0.000 0.992 114 V HN 1.048 nan 8.190 nan 0.000 0.428 115 Q N 4.165 124.005 119.800 0.067 0.000 2.575 115 Q HA 0.572 4.912 4.340 0.000 0.000 0.290 115 Q C -3.279 172.768 176.000 0.079 0.000 0.963 115 Q CA -2.373 53.470 55.803 0.067 0.000 0.783 115 Q CB 1.715 30.489 28.738 0.059 0.000 1.467 115 Q HN 0.343 nan 8.270 nan 0.000 0.402 116 P HA 0.066 nan 4.420 nan 0.000 0.268 116 P C -0.218 177.128 177.300 0.077 0.000 1.204 116 P CA 0.439 63.588 63.100 0.082 0.000 0.768 116 P CB 0.749 32.483 31.700 0.056 0.000 0.842 117 S N 2.579 118.345 115.700 0.110 0.000 2.671 117 S HA 0.205 4.675 4.470 0.000 0.000 0.272 117 S C 0.727 175.332 174.600 0.010 0.000 1.174 117 S CA -0.313 57.940 58.200 0.088 0.000 1.004 117 S CB 0.583 63.902 63.200 0.199 0.000 1.077 117 S HN 0.304 nan 8.310 nan 0.000 0.553 118 Q N 0.067 119.780 119.800 -0.144 0.000 2.282 118 Q HA 0.221 4.561 4.340 0.000 0.000 0.206 118 Q C -0.502 175.324 176.000 -0.291 0.000 0.878 118 Q CA 0.281 55.941 55.803 -0.240 0.000 0.944 118 Q CB -0.077 28.465 28.738 -0.326 0.000 1.100 118 Q HN 0.648 nan 8.270 nan 0.000 0.509 119 H N 0.869 120.033 119.070 0.156 0.000 2.488 119 H HA 0.337 4.893 4.556 -0.000 0.000 0.322 119 H C -0.090 175.411 175.328 0.288 0.000 1.078 119 H CA -0.163 56.017 56.048 0.220 0.000 1.260 119 H CB 1.066 30.975 29.762 0.244 0.000 1.425 119 H HN 0.052 nan 8.280 nan 0.000 0.471 120 E N 2.843 123.244 120.200 0.335 0.000 2.313 120 E HA 0.254 4.604 4.350 0.000 0.000 0.272 120 E C 0.247 176.963 176.600 0.194 0.000 1.038 120 E CA -0.659 55.886 56.400 0.242 0.000 0.863 120 E CB 1.803 31.651 29.700 0.248 0.000 1.060 120 E HN 0.446 nan 8.360 nan 0.000 0.402 121 I N 4.118 124.636 120.570 -0.086 0.000 2.436 121 I HA 0.081 4.251 4.170 0.000 0.000 0.289 121 I C -2.115 174.020 176.117 0.029 0.000 1.083 121 I CA -1.916 59.244 61.300 -0.232 0.000 1.372 121 I CB 0.187 37.903 38.000 -0.474 0.000 1.408 121 I HN 0.118 nan 8.210 nan 0.000 0.516 122 P HA -0.099 nan 4.420 nan 0.000 0.263 122 P C 0.301 177.468 177.300 -0.220 0.000 1.195 122 P CA 0.074 63.120 63.100 -0.089 0.000 0.762 122 P CB 0.209 31.774 31.700 -0.226 0.000 0.799 123 Y N 5.776 125.978 120.300 -0.165 0.000 2.228 123 Y HA -0.155 4.395 4.550 -0.000 0.000 0.285 123 Y C -1.163 174.601 175.900 -0.227 0.000 1.178 123 Y CA 1.344 59.314 58.100 -0.218 0.000 1.202 123 Y CB -2.900 35.403 38.460 -0.262 0.000 0.974 123 Y HN 0.354 nan 8.280 nan 0.000 0.527 124 P HA -0.137 nan 4.420 nan 0.000 0.222 124 P C 0.723 177.866 177.300 -0.262 0.000 1.147 124 P CA 1.623 64.392 63.100 -0.552 0.000 0.790 124 P CB -0.258 30.965 31.700 -0.796 0.000 0.780 125 Y N -1.378 118.874 120.300 -0.081 0.000 2.544 125 Y HA 0.013 4.563 4.550 0.000 0.000 0.286 125 Y C 1.943 177.843 175.900 -0.000 0.000 1.141 125 Y CA -0.046 58.047 58.100 -0.011 0.000 1.299 125 Y CB -1.191 37.308 38.460 0.064 0.000 1.030 125 Y HN -0.096 nan 8.280 nan 0.000 0.543 126 V N -3.098 116.865 119.914 0.083 0.000 3.660 126 V HA 0.192 4.312 4.120 0.000 0.000 0.276 126 V C 0.764 176.858 176.094 0.000 0.000 1.317 126 V CA 0.045 62.356 62.300 0.019 0.000 1.097 126 V CB -0.379 31.410 31.823 -0.057 0.000 0.863 126 V HN 0.118 nan 8.190 nan 0.000 0.438 127 I N 2.602 123.179 120.570 0.013 0.000 2.270 127 I HA 0.116 4.286 4.170 0.000 0.000 0.300 127 I C 1.522 177.641 176.117 0.003 0.000 1.186 127 I CA 0.204 61.504 61.300 -0.000 0.000 1.431 127 I CB 0.161 38.169 38.000 0.012 0.000 1.485 127 I HN 0.211 nan 8.210 nan 0.000 0.650 128 D N 4.208 124.607 120.400 -0.002 0.000 2.157 128 D HA -0.151 4.489 4.640 0.000 0.000 0.191 128 D C 1.440 177.735 176.300 -0.008 0.000 1.004 128 D CA 1.731 55.730 54.000 -0.002 0.000 0.854 128 D CB 0.239 41.034 40.800 -0.009 0.000 0.936 128 D HN 0.554 nan 8.370 nan 0.000 0.446 129 G N -1.070 107.723 108.800 -0.013 0.000 2.508 129 G HA2 0.364 4.324 3.960 0.000 0.000 0.278 129 G HA3 0.364 4.324 3.960 0.000 0.000 0.278 129 G C 0.349 175.241 174.900 -0.013 0.000 1.389 129 G CA 0.247 45.339 45.100 -0.014 0.000 1.050 129 G HN 0.402 nan 8.290 nan 0.000 0.522 130 S N -1.380 114.313 115.700 -0.013 0.000 2.592 130 S HA 0.089 4.559 4.470 0.000 0.000 0.247 130 S C 0.450 175.041 174.600 -0.016 0.000 1.322 130 S CA 0.179 58.370 58.200 -0.015 0.000 0.973 130 S CB 0.216 63.408 63.200 -0.013 0.000 0.971 130 S HN 0.710 nan 8.310 nan 0.000 0.545 131 E N -0.447 119.743 120.200 -0.017 0.000 2.301 131 E HA 0.354 4.704 4.350 0.000 0.000 0.275 131 E C -0.897 175.697 176.600 -0.011 0.000 1.030 131 E CA -0.574 55.820 56.400 -0.009 0.000 0.852 131 E CB 0.516 30.210 29.700 -0.010 0.000 1.060 131 E HN 0.522 nan 8.360 nan 0.000 0.401 132 L N 3.235 124.450 121.223 -0.014 0.000 2.410 132 L HA 0.116 4.456 4.340 0.000 0.000 0.273 132 L C 0.446 177.306 176.870 -0.017 0.000 1.144 132 L CA -0.069 54.756 54.840 -0.024 0.000 0.863 132 L CB 0.643 42.675 42.059 -0.044 0.000 1.140 132 L HN 0.518 nan 8.230 nan 0.000 0.463 133 T N 5.368 119.913 114.554 -0.015 0.000 2.978 133 T HA 0.351 4.701 4.350 0.000 0.000 0.278 133 T C -0.019 174.675 174.700 -0.010 0.000 0.945 133 T CA -0.207 61.887 62.100 -0.010 0.000 1.070 133 T CB -0.548 68.315 68.868 -0.009 0.000 0.948 133 T HN 0.132 nan 8.240 nan 0.000 0.617 134 L N 3.540 124.760 121.223 -0.005 0.000 2.331 134 L HA 0.471 4.811 4.340 0.000 0.000 0.275 134 L C 0.588 177.462 176.870 0.008 0.000 1.022 134 L CA -1.009 53.831 54.840 0.000 0.000 0.812 134 L CB 1.356 43.419 42.059 0.005 0.000 1.257 134 L HN 0.533 nan 8.230 nan 0.000 0.435 135 D N -0.006 120.400 120.400 0.010 0.000 2.384 135 D HA 0.153 4.793 4.640 0.000 0.000 0.244 135 D C 0.934 177.248 176.300 0.023 0.000 1.251 135 D CA -0.351 53.657 54.000 0.013 0.000 0.961 135 D CB 0.697 41.503 40.800 0.010 0.000 1.116 135 D HN 0.374 nan 8.370 nan 0.000 0.484 136 R N 0.039 120.553 120.500 0.022 0.000 2.094 136 R HA -0.123 4.217 4.340 0.000 0.000 0.239 136 R C 1.388 177.712 176.300 0.040 0.000 1.137 136 R CA 1.215 57.331 56.100 0.027 0.000 0.943 136 R CB -0.649 29.664 30.300 0.021 0.000 0.850 136 R HN 0.516 nan 8.270 nan 0.000 0.433 140 A N 1.704 124.553 122.820 0.047 0.000 1.908 140 A HA 0.120 4.440 4.320 0.000 0.000 0.218 140 A C 2.106 179.688 177.584 -0.004 0.000 1.181 140 A CA 2.374 54.424 52.037 0.022 0.000 0.627 140 A CB -1.386 17.629 19.000 0.026 0.000 0.818 140 A HN 0.624 nan 8.150 nan 0.000 0.445 141 G N -0.440 108.401 108.800 0.069 0.000 2.402 141 G HA2 -0.127 3.833 3.960 0.000 0.000 0.216 141 G HA3 -0.127 3.833 3.960 0.000 0.000 0.216 141 G C 1.577 176.436 174.900 -0.069 0.000 1.162 141 G CA 0.927 46.076 45.100 0.081 0.000 0.777 141 G HN 0.419 nan 8.290 nan 0.000 0.539 142 L N 1.087 122.260 121.223 -0.083 0.000 1.989 142 L HA -0.134 4.206 4.340 0.000 0.000 0.211 142 L C 3.398 180.287 176.870 0.032 0.000 1.071 142 L CA 1.974 56.716 54.840 -0.164 0.000 0.749 142 L CB -0.904 40.876 42.059 -0.465 0.000 0.890 142 L HN 0.456 nan 8.230 nan 0.000 0.431 143 T N -2.841 111.756 114.554 0.072 0.000 2.929 143 T HA -0.245 4.105 4.350 0.000 0.000 0.271 143 T C 1.887 176.589 174.700 0.004 0.000 1.085 143 T CA 1.099 63.281 62.100 0.136 0.000 1.125 143 T CB -0.265 68.655 68.868 0.088 0.000 0.874 143 T HN 0.304 nan 8.240 nan 0.000 0.494 144 R N -0.635 119.778 120.500 -0.146 0.000 2.112 144 R HA 0.087 4.427 4.340 0.000 0.000 0.216 144 R C 1.188 177.202 176.300 -0.477 0.000 1.080 144 R CA 0.690 56.564 56.100 -0.376 0.000 0.996 144 R CB 0.055 29.973 30.300 -0.638 0.000 0.902 144 R HN 0.489 nan 8.270 nan 0.000 0.449 145 Y N -1.468 118.762 120.300 -0.117 0.000 2.467 145 Y HA 0.314 4.864 4.550 -0.000 0.000 0.250 145 Y C -0.259 175.331 175.900 -0.517 0.000 1.155 145 Y CA -0.357 57.551 58.100 -0.320 0.000 1.249 145 Y CB 0.502 38.671 38.460 -0.485 0.000 1.146 145 Y HN -0.128 nan 8.280 nan 0.000 0.524 146 F N -0.076 119.885 119.950 0.019 0.000 2.618 146 F HA 0.579 5.106 4.527 -0.000 0.000 0.332 146 F C -2.291 173.584 175.800 0.125 0.000 1.061 146 F CA -3.017 55.014 58.000 0.051 0.000 0.974 146 F CB 0.767 39.712 39.000 -0.092 0.000 1.310 146 F HN -0.319 nan 8.300 nan 0.000 0.491 147 P HA 0.226 nan 4.420 nan 0.000 0.271 147 P C -0.921 176.471 177.300 0.153 0.000 1.216 147 P CA -0.129 63.102 63.100 0.217 0.000 0.771 147 P CB 0.698 32.516 31.700 0.197 0.000 0.864 148 T N -1.843 112.746 114.554 0.058 0.000 2.906 148 T HA 0.547 4.897 4.350 0.000 0.000 0.295 148 T C -0.356 174.308 174.700 -0.060 0.000 1.075 148 T CA -0.915 61.138 62.100 -0.078 0.000 1.005 148 T CB 0.771 69.623 68.868 -0.026 0.000 1.136 148 T HN 0.332 nan 8.240 nan 0.000 0.498 149 T N 1.044 115.522 114.554 -0.127 0.000 2.799 149 T HA 0.398 4.748 4.350 0.000 0.000 0.296 149 T C -0.464 174.232 174.700 -0.006 0.000 0.947 149 T CA -0.669 61.414 62.100 -0.028 0.000 1.141 149 T CB 0.135 68.996 68.868 -0.012 0.000 0.891 149 T HN 0.586 nan 8.240 nan 0.000 0.533 150 E N 2.952 123.161 120.200 0.014 0.000 2.171 150 E HA 0.326 4.676 4.350 0.000 0.000 0.271 150 E C 0.546 177.134 176.600 -0.020 0.000 0.916 150 E CA -0.943 55.458 56.400 0.003 0.000 0.774 150 E CB 1.912 31.623 29.700 0.020 0.000 1.128 150 E HN 0.411 nan 8.360 nan 0.000 0.403 151 L N 1.573 122.779 121.223 -0.028 0.000 2.141 151 L HA -0.037 4.303 4.340 0.000 0.000 0.209 151 L C 1.223 178.070 176.870 -0.038 0.000 1.094 151 L CA 1.179 55.990 54.840 -0.049 0.000 0.763 151 L CB -0.738 41.301 42.059 -0.033 0.000 0.908 151 L HN 0.585 nan 8.230 nan 0.000 0.437 152 A N 1.135 123.945 122.820 -0.017 0.000 2.618 152 A HA 0.312 4.632 4.320 0.000 0.000 0.293 152 A C 0.383 177.959 177.584 -0.012 0.000 1.413 152 A CA 0.078 52.110 52.037 -0.009 0.000 1.074 152 A CB -0.991 18.011 19.000 0.003 0.000 1.087 152 A HN 0.523 nan 8.150 nan 0.000 0.553 169 S N 0.889 116.643 115.700 0.090 0.000 2.536 169 S HA 0.626 5.096 4.470 0.000 0.000 0.287 169 S C -2.810 171.829 174.600 0.066 0.000 1.101 169 S CA -1.505 56.712 58.200 0.029 0.000 0.950 169 S CB 1.887 65.002 63.200 -0.141 0.000 1.056 169 S HN -0.213 nan 8.310 nan 0.000 0.481 170 P HA 0.035 nan 4.420 nan 0.000 0.261 170 P C 0.319 177.636 177.300 0.027 0.000 1.183 170 P CA -0.058 63.049 63.100 0.013 0.000 0.761 170 P CB 0.414 32.096 31.700 -0.029 0.000 0.785 171 L N 3.792 124.958 121.223 -0.095 0.000 2.307 171 L HA 0.097 4.437 4.340 0.000 0.000 0.211 171 L C 0.666 177.201 176.870 -0.558 0.000 1.099 171 L CA 1.497 56.147 54.840 -0.316 0.000 0.816 171 L CB -0.304 41.475 42.059 -0.466 0.000 0.952 171 L HN 0.430 nan 8.230 nan 0.000 0.455 172 S N -3.534 111.933 115.700 -0.388 0.000 2.732 172 S HA 0.346 4.816 4.470 0.000 0.000 0.293 172 S C 0.759 175.169 174.600 -0.317 0.000 1.159 172 S CA -0.579 57.448 58.200 -0.289 0.000 0.847 172 S CB 0.373 63.541 63.200 -0.054 0.000 1.169 172 S HN 0.243 nan 8.310 nan 0.000 0.501 173 H N -0.471 118.477 119.070 -0.204 0.000 2.470 173 H HA 0.260 4.816 4.556 -0.000 0.000 0.289 173 H C -0.528 174.357 175.328 -0.739 0.000 1.033 173 H CA 1.048 56.771 56.048 -0.541 0.000 1.331 173 H CB -0.021 29.236 29.762 -0.841 0.000 1.414 173 H HN 0.452 nan 8.280 nan 0.000 0.545 174 F N 1.460 121.451 119.950 0.068 0.000 2.565 174 F HA 0.201 4.728 4.527 0.000 0.000 0.313 174 F C 0.125 175.866 175.800 -0.098 0.000 1.091 174 F CA -1.517 56.472 58.000 -0.019 0.000 0.915 174 F CB 1.465 40.437 39.000 -0.047 0.000 1.208 174 F HN -0.055 nan 8.300 nan 0.000 0.453 175 D N 1.207 121.646 120.400 0.063 0.000 2.388 175 D HA 0.440 5.080 4.640 0.000 0.000 0.254 175 D C 1.020 177.216 176.300 -0.173 0.000 1.111 175 D CA -0.383 53.566 54.000 -0.085 0.000 0.993 175 D CB 1.121 41.842 40.800 -0.132 0.000 1.118 175 D HN 0.579 nan 8.370 nan 0.000 0.502 176 A N 1.046 123.670 122.820 -0.327 0.000 1.903 176 A HA -0.281 4.039 4.320 0.000 0.000 0.219 176 A C 2.194 179.491 177.584 -0.479 0.000 1.191 176 A CA 1.757 53.459 52.037 -0.558 0.000 0.638 176 A CB -0.619 17.687 19.000 -1.156 0.000 0.823 176 A HN 0.638 nan 8.150 nan 0.000 0.451 177 R N -1.485 118.796 120.500 -0.365 0.000 2.066 177 R HA -0.130 4.210 4.340 0.000 0.000 0.232 177 R C 2.458 178.733 176.300 -0.041 0.000 1.131 177 R CA 1.488 57.529 56.100 -0.098 0.000 0.955 177 R CB -0.348 29.947 30.300 -0.010 0.000 0.851 177 R HN 0.483 nan 8.270 nan 0.000 0.432 178 R N 1.244 121.712 120.500 -0.054 0.000 2.091 178 R HA -0.094 4.246 4.340 0.000 0.000 0.238 178 R C 1.937 178.232 176.300 -0.008 0.000 1.136 178 R CA 1.514 57.619 56.100 0.007 0.000 0.959 178 R CB -0.817 29.526 30.300 0.072 0.000 0.856 178 R HN 0.054 nan 8.270 nan 0.000 0.437 179 V N 1.026 120.879 119.914 -0.102 0.000 2.307 179 V HA -0.184 3.936 4.120 0.000 0.000 0.245 179 V C 1.802 177.799 176.094 -0.163 0.000 1.045 179 V CA 2.159 64.366 62.300 -0.156 0.000 1.024 179 V CB -0.587 31.127 31.823 -0.182 0.000 0.651 179 V HN 0.296 nan 8.190 nan 0.000 0.449 180 D N -0.413 119.847 120.400 -0.233 0.000 2.144 180 D HA -0.177 4.463 4.640 0.000 0.000 0.199 180 D C 1.884 177.820 176.300 -0.606 0.000 0.984 180 D CA 1.213 54.926 54.000 -0.479 0.000 0.834 180 D CB -0.263 40.091 40.800 -0.743 0.000 0.955 180 D HN 0.437 nan 8.370 nan 0.000 0.465 181 F N 1.594 121.248 119.950 -0.494 0.000 2.095 181 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 181 F C 2.387 178.072 175.800 -0.191 0.000 1.104 181 F CA 1.488 59.364 58.000 -0.205 0.000 1.232 181 F CB -0.222 38.766 39.000 -0.020 0.000 0.987 181 F HN -0.163 nan 8.300 nan 0.000 0.475 182 S N 0.689 116.298 115.700 -0.152 0.000 2.406 182 S HA -0.042 4.428 4.470 0.000 0.000 0.228 182 S C 2.092 176.481 174.600 -0.351 0.000 1.020 182 S CA 1.037 59.090 58.200 -0.244 0.000 0.965 182 S CB -0.394 62.808 63.200 0.003 0.000 0.798 182 S HN 0.363 nan 8.310 nan 0.000 0.488 183 L N 1.181 122.233 121.223 -0.284 0.000 2.046 183 L HA -0.122 4.218 4.340 0.000 0.000 0.208 183 L C 2.819 179.529 176.870 -0.267 0.000 1.077 183 L CA 1.244 55.928 54.840 -0.260 0.000 0.747 183 L CB -0.740 41.202 42.059 -0.195 0.000 0.896 183 L HN 0.322 nan 8.230 nan 0.000 0.432 184 A N 0.001 122.648 122.820 -0.287 0.000 1.902 184 A HA -0.233 4.087 4.320 0.000 0.000 0.217 184 A C 2.335 179.731 177.584 -0.313 0.000 1.181 184 A CA 1.651 53.550 52.037 -0.231 0.000 0.623 184 A CB -0.423 18.487 19.000 -0.149 0.000 0.818 184 A HN 0.220 nan 8.150 nan 0.000 0.443 185 R N -0.396 119.796 120.500 -0.514 0.000 2.073 185 R HA 0.015 4.355 4.340 0.000 0.000 0.234 185 R C 2.091 178.180 176.300 -0.350 0.000 1.134 185 R CA 1.315 57.031 56.100 -0.640 0.000 0.952 185 R CB -0.769 28.808 30.300 -1.204 0.000 0.850 185 R HN 0.564 nan 8.270 nan 0.000 0.433 186 L N -0.056 121.009 121.223 -0.263 0.000 2.013 186 L HA -0.271 4.069 4.340 0.000 0.000 0.212 186 L C 2.626 179.493 176.870 -0.006 0.000 1.073 186 L CA 1.848 56.638 54.840 -0.083 0.000 0.753 186 L CB -0.371 41.526 42.059 -0.269 0.000 0.890 186 L HN 0.237 nan 8.230 nan 0.000 0.432 187 R N -0.870 119.587 120.500 -0.071 0.000 2.083 187 R HA -0.270 4.070 4.340 0.000 0.000 0.237 187 R C 2.446 178.743 176.300 -0.005 0.000 1.137 187 R CA 2.057 58.142 56.100 -0.025 0.000 0.951 187 R CB -0.388 29.879 30.300 -0.056 0.000 0.851 187 R HN 0.379 nan 8.270 nan 0.000 0.434 188 H N -0.689 118.288 119.070 -0.154 0.000 2.290 188 H HA -0.171 4.385 4.556 -0.000 0.000 0.298 188 H C 1.483 176.799 175.328 -0.019 0.000 1.087 188 H CA 2.394 58.354 56.048 -0.147 0.000 1.291 188 H CB -0.374 29.177 29.762 -0.352 0.000 1.369 188 H HN 0.299 nan 8.280 nan 0.000 0.492 189 Y N -0.570 119.677 120.300 -0.089 0.000 2.293 189 Y HA -0.069 4.481 4.550 -0.000 0.000 0.291 189 Y C 2.837 178.688 175.900 -0.082 0.000 1.137 189 Y CA 1.587 59.620 58.100 -0.112 0.000 1.202 189 Y CB -0.585 37.867 38.460 -0.014 0.000 0.990 189 Y HN 0.257 nan 8.280 nan 0.000 0.537 190 T N -1.738 112.859 114.554 0.071 0.000 3.035 190 T HA 0.158 4.508 4.350 0.000 0.000 0.259 190 T C 1.501 175.926 174.700 -0.458 0.000 1.078 190 T CA 0.897 62.951 62.100 -0.077 0.000 1.132 190 T CB -0.544 68.430 68.868 0.177 0.000 0.900 190 T HN 0.520 nan 8.240 nan 0.000 0.480 191 G N 1.895 110.326 108.800 -0.614 0.000 2.246 191 G HA2 -0.215 3.745 3.960 0.000 0.000 0.273 191 G HA3 -0.215 3.745 3.960 0.000 0.000 0.273 191 G C 0.177 174.783 174.900 -0.491 0.000 1.055 191 G CA 0.538 44.982 45.100 -1.093 0.000 0.851 191 G HN 0.548 nan 8.290 nan 0.000 0.500 192 T N -0.137 114.289 114.554 -0.214 0.000 2.894 192 T HA 0.598 4.948 4.350 0.000 0.000 0.309 192 T C -2.965 171.740 174.700 0.008 0.000 1.208 192 T CA -0.891 61.171 62.100 -0.063 0.000 1.016 192 T CB 2.928 71.802 68.868 0.009 0.000 1.192 192 T HN -0.016 nan 8.240 nan 0.000 0.491 193 P HA 0.192 nan 4.420 nan 0.000 0.285 193 P C 1.224 178.458 177.300 -0.111 0.000 1.259 193 P CA -0.587 62.387 63.100 -0.211 0.000 0.794 193 P CB 0.629 32.018 31.700 -0.518 0.000 0.940 194 V N 0.968 120.840 119.914 -0.070 0.000 2.720 194 V HA -0.237 3.883 4.120 0.000 0.000 0.256 194 V C 1.314 177.376 176.094 -0.054 0.000 1.082 194 V CA 1.656 63.931 62.300 -0.042 0.000 1.101 194 V CB -1.444 30.223 31.823 -0.261 0.000 0.693 194 V HN 0.337 nan 8.190 nan 0.000 0.479 195 E N 0.337 120.424 120.200 -0.188 0.000 2.265 195 E HA -0.119 4.231 4.350 0.000 0.000 0.196 195 E C 1.928 178.533 176.600 0.008 0.000 0.996 195 E CA 1.634 57.946 56.400 -0.147 0.000 0.832 195 E CB -0.633 28.965 29.700 -0.170 0.000 0.756 195 E HN 0.875 nan 8.360 nan 0.000 0.491 196 H N -1.378 117.648 119.070 -0.073 0.000 2.551 196 H HA 0.118 4.674 4.556 -0.000 0.000 0.266 196 H C -0.123 174.934 175.328 -0.452 0.000 0.964 196 H CA -0.753 55.183 56.048 -0.186 0.000 1.180 196 H CB 0.097 29.744 29.762 -0.191 0.000 1.408 196 H HN 0.062 nan 8.280 nan 0.000 0.563 197 F N 2.645 122.336 119.950 -0.431 0.000 2.578 197 F HA -0.054 4.473 4.527 -0.000 0.000 0.376 197 F C 0.766 176.550 175.800 -0.028 0.000 1.085 197 F CA 0.028 57.858 58.000 -0.283 0.000 1.260 197 F CB 0.547 39.459 39.000 -0.147 0.000 1.095 197 F HN 0.140 nan 8.300 nan 0.000 0.573 198 Q N 5.191 125.131 119.800 0.233 0.000 2.205 198 Q HA 0.248 4.588 4.340 0.000 0.000 0.249 198 Q C -1.649 174.450 176.000 0.166 0.000 0.948 198 Q CA -2.023 53.913 55.803 0.222 0.000 0.895 198 Q CB 0.832 29.750 28.738 0.300 0.000 1.249 198 Q HN 0.281 nan 8.270 nan 0.000 0.458 199 P HA -0.049 nan 4.420 nan 0.000 0.222 199 P C -0.488 176.533 177.300 -0.465 0.000 1.147 199 P CA 1.112 64.055 63.100 -0.261 0.000 0.790 199 P CB 0.193 31.611 31.700 -0.470 0.000 0.780 200 F N -0.649 119.377 119.950 0.127 0.000 2.361 200 F HA 0.278 4.805 4.527 -0.000 0.000 0.364 200 F C 0.248 176.091 175.800 0.073 0.000 1.117 200 F CA -1.101 56.960 58.000 0.101 0.000 1.071 200 F CB 0.894 39.961 39.000 0.111 0.000 1.188 200 F HN -0.412 nan 8.300 nan 0.000 0.464 201 V N 4.759 124.756 119.914 0.139 0.000 2.532 201 V HA 0.478 4.598 4.120 0.000 0.000 0.295 201 V C -0.533 175.458 176.094 -0.171 0.000 1.041 201 V CA -0.743 61.534 62.300 -0.038 0.000 0.926 201 V CB 1.918 33.671 31.823 -0.116 0.000 0.992 201 V HN 0.411 nan 8.190 nan 0.000 0.457 202 L N 4.314 125.349 121.223 -0.314 0.000 2.385 202 L HA 0.639 4.979 4.340 0.000 0.000 0.273 202 L C -0.943 175.693 176.870 -0.389 0.000 0.990 202 L CA -0.134 54.523 54.840 -0.305 0.000 0.821 202 L CB 1.554 43.452 42.059 -0.270 0.000 1.279 202 L HN 0.422 nan 8.230 nan 0.000 0.412 203 F N 1.379 121.260 119.950 -0.116 0.000 2.458 203 F HA 0.742 5.269 4.527 -0.000 0.000 0.336 203 F C 0.605 176.289 175.800 -0.195 0.000 1.114 203 F CA -0.662 57.250 58.000 -0.148 0.000 0.987 203 F CB 2.119 41.016 39.000 -0.172 0.000 1.130 203 F HN 0.467 nan 8.300 nan 0.000 0.458 204 T N -1.064 113.510 114.554 0.033 0.000 2.906 204 T HA 0.427 4.777 4.350 0.000 0.000 0.295 204 T C -0.164 174.543 174.700 0.010 0.000 1.075 204 T CA -0.899 61.132 62.100 -0.115 0.000 1.005 204 T CB 1.830 70.584 68.868 -0.191 0.000 1.136 204 T HN 0.499 nan 8.240 nan 0.000 0.498 205 N N -0.102 118.599 118.700 0.003 0.000 2.235 205 N HA 0.167 4.907 4.740 0.000 0.000 0.231 205 N C -1.024 174.703 175.510 0.362 0.000 1.177 205 N CA -0.493 52.614 53.050 0.095 0.000 0.874 205 N CB 0.092 38.520 38.487 -0.099 0.000 1.097 205 N HN 0.632 nan 8.380 nan 0.000 0.518 206 Y N -0.031 120.454 120.300 0.308 0.000 2.396 206 Y HA 0.389 4.939 4.550 -0.000 0.000 0.332 206 Y C 1.298 177.406 175.900 0.346 0.000 1.034 206 Y CA -1.396 56.960 58.100 0.428 0.000 1.057 206 Y CB 1.665 40.550 38.460 0.709 0.000 1.220 206 Y HN -0.042 nan 8.280 nan 0.000 0.440 207 T N 4.050 118.621 114.554 0.028 0.000 2.721 207 T HA -0.163 4.187 4.350 0.000 0.000 0.268 207 T C 1.887 176.369 174.700 -0.364 0.000 1.038 207 T CA 2.318 64.299 62.100 -0.198 0.000 1.145 207 T CB 0.005 68.583 68.868 -0.482 0.000 0.858 207 T HN 0.753 nan 8.240 nan 0.000 0.459 208 R N -0.854 119.155 120.500 -0.818 0.000 2.193 208 R HA -0.073 4.267 4.340 0.000 0.000 0.229 208 R C 2.107 178.166 176.300 -0.401 0.000 1.110 208 R CA 1.255 56.958 56.100 -0.663 0.000 0.988 208 R CB -0.382 29.377 30.300 -0.902 0.000 0.871 208 R HN 0.556 nan 8.270 nan 0.000 0.458 209 Y N -0.346 119.824 120.300 -0.218 0.000 2.242 209 Y HA -0.210 4.340 4.550 -0.000 0.000 0.291 209 Y C 2.440 178.281 175.900 -0.099 0.000 1.137 209 Y CA 1.365 59.409 58.100 -0.093 0.000 1.181 209 Y CB -0.409 38.036 38.460 -0.026 0.000 0.989 209 Y HN -0.092 nan 8.280 nan 0.000 0.527 210 V N -0.517 119.402 119.914 0.008 0.000 2.453 210 V HA -0.190 3.930 4.120 0.000 0.000 0.247 210 V C 1.711 177.685 176.094 -0.201 0.000 1.048 210 V CA 2.239 64.434 62.300 -0.175 0.000 1.049 210 V CB -0.338 31.222 31.823 -0.440 0.000 0.672 210 V HN 0.260 nan 8.190 nan 0.000 0.457 211 D N 0.247 120.552 120.400 -0.158 0.000 2.104 211 D HA -0.204 4.436 4.640 0.000 0.000 0.194 211 D C 2.143 178.384 176.300 -0.100 0.000 0.994 211 D CA 1.995 55.910 54.000 -0.143 0.000 0.830 211 D CB -0.165 40.540 40.800 -0.159 0.000 0.959 211 D HN 0.573 nan 8.370 nan 0.000 0.452 212 E N -0.237 119.915 120.200 -0.081 0.000 2.106 212 E HA -0.113 4.237 4.350 0.000 0.000 0.192 212 E C 1.772 178.415 176.600 0.071 0.000 0.984 212 E CA 0.328 56.711 56.400 -0.029 0.000 0.806 212 E CB -0.354 29.306 29.700 -0.066 0.000 0.750 212 E HN 0.213 nan 8.360 nan 0.000 0.458 213 F N -0.259 119.643 119.950 -0.080 0.000 2.113 213 F HA -0.149 4.378 4.527 -0.000 0.000 0.297 213 F C 2.008 177.805 175.800 -0.005 0.000 1.103 213 F CA 1.025 59.010 58.000 -0.024 0.000 1.248 213 F CB -0.435 38.511 39.000 -0.090 0.000 0.999 213 F HN -0.114 nan 8.300 nan 0.000 0.475 214 V N 1.363 121.215 119.914 -0.103 0.000 2.295 214 V HA -0.312 3.808 4.120 0.000 0.000 0.246 214 V C 2.632 178.620 176.094 -0.176 0.000 1.049 214 V CA 2.292 64.463 62.300 -0.215 0.000 1.024 214 V CB -0.809 30.876 31.823 -0.230 0.000 0.648 214 V HN 0.356 nan 8.190 nan 0.000 0.447 215 R N -0.943 119.498 120.500 -0.099 0.000 2.080 215 R HA -0.275 4.065 4.340 0.000 0.000 0.236 215 R C 2.207 178.466 176.300 -0.068 0.000 1.137 215 R CA 2.556 58.613 56.100 -0.071 0.000 0.943 215 R CB -0.617 29.663 30.300 -0.034 0.000 0.846 215 R HN 0.608 nan 8.270 nan 0.000 0.431 216 W N 1.059 122.231 121.300 -0.213 0.000 2.392 216 W HA 0.011 4.671 4.660 -0.000 0.000 0.279 216 W C 1.767 178.099 176.519 -0.311 0.000 1.225 216 W CA 1.753 58.965 57.345 -0.220 0.000 1.233 216 W CB -0.473 28.868 29.460 -0.198 0.000 1.122 216 W HN 0.271 nan 8.180 nan 0.000 0.561 217 G N -0.277 108.263 108.800 -0.434 0.000 2.404 217 G HA2 -0.279 3.680 3.960 0.000 0.000 0.214 217 G HA3 -0.279 3.680 3.960 0.000 0.000 0.214 217 G C 1.365 175.950 174.900 -0.525 0.000 1.189 217 G CA 1.339 46.021 45.100 -0.697 0.000 0.789 217 G HN 0.327 nan 8.290 nan 0.000 0.533 218 C N 0.446 119.537 119.300 -0.349 0.000 2.413 218 C HA -0.044 4.416 4.460 0.000 0.000 0.277 218 C C 3.354 178.187 174.990 -0.262 0.000 1.265 218 C CA 1.367 60.230 59.018 -0.257 0.000 1.752 218 C CB -0.827 26.808 27.740 -0.176 0.000 1.998 218 C HN 0.484 nan 8.230 nan 0.000 0.489 219 S N -0.223 115.301 115.700 -0.294 0.000 2.356 219 S HA -0.202 4.268 4.470 0.000 0.000 0.223 219 S C 2.026 176.429 174.600 -0.329 0.000 1.032 219 S CA 1.532 59.568 58.200 -0.273 0.000 1.005 219 S CB -0.272 62.772 63.200 -0.260 0.000 0.867 219 S HN 0.606 nan 8.310 nan 0.000 0.449 220 Q N 0.704 120.192 119.800 -0.520 0.000 2.084 220 Q HA -0.025 4.315 4.340 0.000 0.000 0.202 220 Q C 2.268 178.119 176.000 -0.249 0.000 0.978 220 Q CA 1.313 56.847 55.803 -0.449 0.000 0.844 220 Q CB -0.631 27.696 28.738 -0.685 0.000 0.898 220 Q HN 0.639 nan 8.270 nan 0.000 0.426 221 I N 0.268 120.687 120.570 -0.252 0.000 2.335 221 I HA -0.280 3.890 4.170 0.000 0.000 0.251 221 I C 1.744 177.778 176.117 -0.138 0.000 1.129 221 I CA 0.695 61.891 61.300 -0.172 0.000 1.402 221 I CB -0.172 37.709 38.000 -0.197 0.000 1.069 221 I HN 0.149 nan 8.210 nan 0.000 0.424 222 L N -0.033 121.102 121.223 -0.146 0.000 2.240 222 L HA -0.040 4.300 4.340 0.000 0.000 0.211 222 L C 0.971 177.783 176.870 -0.097 0.000 1.106 222 L CA 1.158 55.932 54.840 -0.111 0.000 0.793 222 L CB -0.872 41.123 42.059 -0.108 0.000 0.927 222 L HN 0.135 nan 8.230 nan 0.000 0.446 223 D N -0.080 120.253 120.400 -0.111 0.000 2.339 223 D HA 0.057 4.697 4.640 0.000 0.000 0.256 223 D C -1.717 174.535 176.300 -0.079 0.000 1.214 223 D CA -1.973 51.973 54.000 -0.090 0.000 0.877 223 D CB 1.502 42.243 40.800 -0.099 0.000 1.111 223 D HN -0.020 nan 8.370 nan 0.000 0.478 224 P HA -0.065 nan 4.420 nan 0.000 0.223 224 P C 0.385 177.651 177.300 -0.057 0.000 1.144 224 P CA 0.766 63.833 63.100 -0.055 0.000 0.783 224 P CB 0.354 32.028 31.700 -0.043 0.000 0.771 225 D N -1.668 118.697 120.400 -0.058 0.000 2.333 225 D HA 0.011 4.651 4.640 0.000 0.000 0.208 225 D C 0.753 177.005 176.300 -0.080 0.000 0.984 225 D CA 0.605 54.570 54.000 -0.058 0.000 0.873 225 D CB -0.073 40.700 40.800 -0.045 0.000 0.935 225 D HN 0.098 nan 8.370 nan 0.000 0.521 226 S N 1.040 116.683 115.700 -0.094 0.000 2.548 226 S HA 0.147 4.617 4.470 0.000 0.000 0.277 226 S C -1.686 172.799 174.600 -0.191 0.000 1.315 226 S CA -1.270 56.850 58.200 -0.134 0.000 1.050 226 S CB 1.642 64.783 63.200 -0.098 0.000 0.918 226 S HN -0.194 nan 8.310 nan 0.000 0.497 227 P HA 0.044 nan 4.420 nan 0.000 0.225 227 P C -0.749 176.354 177.300 -0.329 0.000 1.156 227 P CA 0.598 63.492 63.100 -0.343 0.000 0.787 227 P CB -0.008 31.432 31.700 -0.434 0.000 0.802 228 Y N 0.764 121.000 120.300 -0.106 0.000 2.537 228 Y HA 0.058 4.608 4.550 0.000 0.000 0.339 228 Y C 1.840 177.646 175.900 -0.156 0.000 1.066 228 Y CA -0.171 57.845 58.100 -0.139 0.000 1.357 228 Y CB -0.489 37.836 38.460 -0.225 0.000 1.175 228 Y HN 0.006 nan 8.280 nan 0.000 0.525 229 I N -0.632 119.936 120.570 -0.004 0.000 4.288 229 I HA 0.671 4.841 4.170 0.000 0.000 0.331 229 I C 0.496 176.522 176.117 -0.151 0.000 1.322 229 I CA -0.088 61.174 61.300 -0.063 0.000 1.149 229 I CB 0.472 38.455 38.000 -0.029 0.000 1.112 229 I HN 0.432 nan 8.210 nan 0.000 0.403 230 A N 1.558 124.244 122.820 -0.223 0.000 2.594 230 A HA 0.794 5.114 4.320 0.000 0.000 0.291 230 A C -1.877 175.402 177.584 -0.508 0.000 1.105 230 A CA -0.491 51.227 52.037 -0.532 0.000 0.694 230 A CB 2.135 20.628 19.000 -0.845 0.000 1.291 230 A HN 0.237 nan 8.150 nan 0.000 0.410 231 L N 0.915 121.740 121.223 -0.662 0.000 2.457 231 L HA 0.643 4.983 4.340 0.000 0.000 0.266 231 L C -0.278 176.376 176.870 -0.360 0.000 0.979 231 L CA 0.080 54.694 54.840 -0.377 0.000 0.857 231 L CB 1.634 43.547 42.059 -0.243 0.000 1.213 231 L HN 0.661 nan 8.230 nan 0.000 0.418 232 S N 4.217 119.807 115.700 -0.183 0.000 2.489 232 S HA 0.606 5.076 4.470 0.000 0.000 0.277 232 S C -0.377 174.238 174.600 0.026 0.000 1.230 232 S CA -0.354 57.876 58.200 0.049 0.000 1.053 232 S CB -0.016 63.351 63.200 0.279 0.000 0.955 232 S HN 0.784 nan 8.310 nan 0.000 0.488 233 C N 4.000 123.288 119.300 -0.020 0.000 2.435 233 C HA 0.801 5.261 4.460 0.000 0.000 0.333 233 C C 0.832 175.542 174.990 -0.466 0.000 1.202 233 C CA -1.211 57.648 59.018 -0.264 0.000 1.830 233 C CB 0.446 28.230 27.740 0.074 0.000 2.326 233 C HN 1.010 nan 8.230 nan 0.000 0.507 234 A N 1.764 123.965 122.820 -1.032 0.000 2.548 234 A HA 0.478 4.798 4.320 0.000 0.000 0.247 234 A C 1.328 178.647 177.584 -0.442 0.000 1.067 234 A CA 1.005 52.513 52.037 -0.880 0.000 0.757 234 A CB -0.736 17.488 19.000 -1.292 0.000 0.996 234 A HN 2.222 nan 8.150 nan 0.000 0.504 235 G N 0.994 109.605 108.800 -0.315 0.000 2.352 235 G HA2 0.238 4.199 3.960 0.000 0.000 0.204 235 G HA3 0.238 4.199 3.960 0.000 0.000 0.204 235 G C 1.364 176.260 174.900 -0.007 0.000 1.004 235 G CA 0.866 45.943 45.100 -0.038 0.000 0.648 235 G HN 2.623 nan 8.290 nan 0.000 0.491 236 G N -0.385 108.399 108.800 -0.026 0.000 2.705 236 G HA2 -0.142 3.818 3.960 0.000 0.000 0.193 236 G HA3 -0.142 3.818 3.960 0.000 0.000 0.193 236 G C 0.040 175.002 174.900 0.104 0.000 1.015 236 G CA 0.518 45.643 45.100 0.042 0.000 0.743 236 G HN 1.007 nan 8.290 nan 0.000 0.476 237 N N 0.604 119.360 118.700 0.094 0.000 2.412 237 N HA 0.332 5.072 4.740 0.000 0.000 0.254 237 N C -0.519 175.124 175.510 0.221 0.000 1.232 237 N CA 0.446 53.579 53.050 0.137 0.000 0.880 237 N CB 0.287 38.836 38.487 0.104 0.000 1.076 237 N HN 0.402 nan 8.380 nan 0.000 0.458 238 W N 5.762 127.066 121.300 0.007 0.000 2.463 238 W HA 0.459 5.119 4.660 -0.000 0.000 0.316 238 W C -1.617 174.894 176.519 -0.014 0.000 1.004 238 W CA -0.517 56.818 57.345 -0.015 0.000 1.309 238 W CB 0.473 29.922 29.460 -0.020 0.000 1.288 238 W HN 0.340 nan 8.180 nan 0.000 0.423 239 I N 5.598 125.968 120.570 -0.334 0.000 2.336 239 I HA 0.282 4.452 4.170 0.000 0.000 0.292 239 I C 0.485 176.347 176.117 -0.425 0.000 0.991 239 I CA -0.009 61.127 61.300 -0.273 0.000 1.227 239 I CB 2.123 40.017 38.000 -0.175 0.000 1.366 239 I HN 0.210 nan 8.210 nan 0.000 0.466 240 T N 3.287 117.699 114.554 -0.238 0.000 2.864 240 T HA 0.537 4.887 4.350 0.000 0.000 0.289 240 T C 0.958 175.591 174.700 -0.110 0.000 1.082 240 T CA 0.055 62.039 62.100 -0.193 0.000 1.009 240 T CB 1.762 70.585 68.868 -0.074 0.000 1.234 240 T HN 0.604 nan 8.240 nan 0.000 0.526 241 A N 0.705 123.472 122.820 -0.089 0.000 2.076 241 A HA 0.005 4.325 4.320 0.000 0.000 0.220 241 A C 1.191 178.750 177.584 -0.043 0.000 1.160 241 A CA 1.737 53.733 52.037 -0.069 0.000 0.653 241 A CB -0.620 18.344 19.000 -0.059 0.000 0.801 241 A HN 0.836 nan 8.150 nan 0.000 0.455 242 E N -0.242 119.945 120.200 -0.023 0.000 2.830 242 E HA 0.246 4.596 4.350 0.000 0.000 0.225 242 E C -0.839 175.764 176.600 0.005 0.000 1.109 242 E CA -0.333 56.063 56.400 -0.005 0.000 1.392 242 E CB -0.107 29.599 29.700 0.010 0.000 1.349 242 E HN 0.143 nan 8.360 nan 0.000 0.433 243 T N 1.171 115.719 114.554 -0.010 0.000 2.859 243 T HA 0.125 4.475 4.350 0.000 0.000 0.281 243 T C 0.810 175.508 174.700 -0.004 0.000 1.005 243 T CA -0.684 61.417 62.100 0.001 0.000 1.025 243 T CB 2.014 70.874 68.868 -0.013 0.000 0.977 243 T HN 0.104 nan 8.240 nan 0.000 0.458 244 E N 1.981 122.185 120.200 0.007 0.000 2.006 244 E HA 0.015 4.365 4.350 0.000 0.000 0.192 244 E C 0.985 177.585 176.600 -0.001 0.000 0.993 244 E CA 0.676 57.078 56.400 0.003 0.000 0.808 244 E CB -0.169 29.537 29.700 0.010 0.000 0.764 244 E HN 0.653 nan 8.360 nan 0.000 0.449 245 A N 2.280 125.104 122.820 0.006 0.000 2.690 245 A HA 0.377 4.697 4.320 0.000 0.000 0.342 245 A C -2.145 175.440 177.584 0.002 0.000 1.410 245 A CA -1.335 50.705 52.037 0.004 0.000 0.958 245 A CB 0.454 19.461 19.000 0.013 0.000 1.153 245 A HN -0.086 nan 8.150 nan 0.000 0.497 246 P HA 0.048 nan 4.420 nan 0.000 0.263 246 P C 0.336 177.629 177.300 -0.012 0.000 1.386 246 P CA 0.802 63.888 63.100 -0.023 0.000 0.797 246 P CB 0.377 32.048 31.700 -0.047 0.000 1.381 247 E N -0.674 119.528 120.200 0.004 0.000 2.364 247 E HA -0.041 4.309 4.350 0.000 0.000 0.196 247 E C 1.236 177.860 176.600 0.039 0.000 0.990 247 E CA 0.527 56.936 56.400 0.014 0.000 0.886 247 E CB -0.365 29.343 29.700 0.013 0.000 0.866 247 E HN 0.149 nan 8.360 nan 0.000 0.493 248 E N 0.656 120.883 120.200 0.046 0.000 2.526 248 E HA 0.059 4.409 4.350 0.000 0.000 0.198 248 E C 1.457 178.115 176.600 0.096 0.000 1.091 248 E CA 0.507 56.949 56.400 0.069 0.000 0.880 248 E CB -0.302 29.436 29.700 0.063 0.000 0.873 248 E HN 0.298 nan 8.360 nan 0.000 0.527 249 A N 0.593 123.465 122.820 0.086 0.000 1.873 249 A HA -0.130 4.190 4.320 0.000 0.000 0.218 249 A C 1.163 178.891 177.584 0.241 0.000 1.193 249 A CA 0.929 53.043 52.037 0.128 0.000 0.629 249 A CB -0.134 18.899 19.000 0.054 0.000 0.826 249 A HN 0.254 nan 8.150 nan 0.000 0.447 250 I N 0.690 121.374 120.570 0.189 0.000 2.361 250 I HA 0.152 4.322 4.170 0.000 0.000 0.282 250 I C 0.037 176.309 176.117 0.258 0.000 1.075 250 I CA -0.176 61.287 61.300 0.271 0.000 1.205 250 I CB 1.183 39.306 38.000 0.205 0.000 1.406 250 I HN 0.161 nan 8.210 nan 0.000 0.481 251 S N 3.520 119.365 115.700 0.241 0.000 2.474 251 S HA 0.098 4.568 4.470 0.000 0.000 0.276 251 S C 0.979 175.738 174.600 0.265 0.000 1.227 251 S CA -0.542 57.776 58.200 0.196 0.000 1.050 251 S CB 0.616 63.899 63.200 0.139 0.000 0.939 251 S HN 0.481 nan 8.310 nan 0.000 0.490 252 D N 3.709 124.273 120.400 0.275 0.000 2.271 252 D HA -0.117 4.523 4.640 0.000 0.000 0.207 252 D C 1.627 178.117 176.300 0.318 0.000 0.983 252 D CA 0.704 54.916 54.000 0.355 0.000 0.878 252 D CB -0.117 40.815 40.800 0.221 0.000 0.920 252 D HN 0.525 nan 8.370 nan 0.000 0.479 253 L N 0.368 121.711 121.223 0.201 0.000 2.265 253 L HA -0.031 4.309 4.340 0.000 0.000 0.215 253 L C 1.981 178.926 176.870 0.125 0.000 1.117 253 L CA 1.186 56.110 54.840 0.141 0.000 0.782 253 L CB -0.631 41.483 42.059 0.091 0.000 0.914 253 L HN -0.021 nan 8.230 nan 0.000 0.441 254 A N -0.872 122.024 122.820 0.127 0.000 1.908 254 A HA -0.242 4.079 4.320 0.000 0.000 0.218 254 A C 2.085 179.670 177.584 0.000 0.000 1.181 254 A CA 1.820 53.880 52.037 0.038 0.000 0.627 254 A CB -1.196 17.706 19.000 -0.164 0.000 0.818 254 A HN 0.689 nan 8.150 nan 0.000 0.445 255 W N -0.059 121.337 121.300 0.161 0.000 2.611 255 W HA -0.009 4.651 4.660 -0.000 0.000 0.251 255 W C 2.102 178.664 176.519 0.071 0.000 1.265 255 W CA 1.359 58.783 57.345 0.133 0.000 1.295 255 W CB -0.087 29.453 29.460 0.134 0.000 1.129 255 W HN 0.511 nan 8.180 nan 0.000 0.630 256 K N 0.691 121.210 120.400 0.197 0.000 2.244 256 K HA -0.037 4.283 4.320 0.000 0.000 0.200 256 K C 1.864 178.449 176.600 -0.025 0.000 1.052 256 K CA 0.618 56.965 56.287 0.099 0.000 0.980 256 K CB 0.136 32.685 32.500 0.082 0.000 0.838 256 K HN -0.092 nan 8.250 nan 0.000 0.481 257 K N -0.423 119.886 120.400 -0.152 0.000 2.167 257 K HA -0.013 4.307 4.320 0.000 0.000 0.203 257 K C -0.157 176.035 176.600 -0.680 0.000 1.052 257 K CA 0.831 56.848 56.287 -0.450 0.000 0.956 257 K CB 0.115 32.210 32.500 -0.675 0.000 0.735 257 K HN 0.240 nan 8.250 nan 0.000 0.451 258 H N 0.073 119.089 119.070 -0.089 0.000 2.529 258 H HA 0.218 4.774 4.556 0.000 0.000 0.348 258 H C -0.536 174.765 175.328 -0.044 0.000 1.079 258 H CA -0.759 55.211 56.048 -0.130 0.000 1.198 258 H CB 1.476 31.121 29.762 -0.195 0.000 1.521 258 H HN -0.052 nan 8.280 nan 0.000 0.514 262 A N 1.264 123.638 122.820 -0.744 0.000 2.423 262 A HA 0.933 5.253 4.320 0.000 0.000 0.304 262 A C -1.770 175.212 177.584 -1.004 0.000 1.104 262 A CA -0.562 51.120 52.037 -0.591 0.000 0.757 262 A CB 1.696 20.413 19.000 -0.472 0.000 1.313 262 A HN 0.429 nan 8.150 nan 0.000 0.423 263 W N 1.455 122.401 121.300 -0.590 0.000 3.097 263 W HA 0.387 5.047 4.660 -0.000 0.000 0.335 263 W C -1.115 175.085 176.519 -0.531 0.000 1.114 263 W CA -0.281 56.825 57.345 -0.399 0.000 1.231 263 W CB 1.689 31.149 29.460 -0.000 0.000 1.388 263 W HN 0.706 nan 8.180 nan 0.000 0.485 264 H N 4.011 123.162 119.070 0.134 0.000 2.539 264 H HA 0.345 4.901 4.556 -0.000 0.000 0.332 264 H C -0.420 174.956 175.328 0.081 0.000 1.031 264 H CA -0.697 55.404 56.048 0.088 0.000 1.206 264 H CB 2.693 32.430 29.762 -0.042 0.000 1.446 264 H HN 0.135 nan 8.280 nan 0.000 0.496 265 L N 5.611 126.963 121.223 0.215 0.000 2.288 265 L HA 0.309 4.649 4.340 0.000 0.000 0.283 265 L C -0.058 176.911 176.870 0.166 0.000 1.072 265 L CA -0.420 54.425 54.840 0.008 0.000 0.862 265 L CB -0.021 41.877 42.059 -0.268 0.000 1.245 265 L HN 0.456 nan 8.230 nan 0.000 0.432 266 I N 2.832 123.462 120.570 0.099 0.000 2.612 266 I HA 0.276 4.446 4.170 0.000 0.000 0.295 266 I C 0.752 176.970 176.117 0.167 0.000 1.011 266 I CA -0.125 61.259 61.300 0.140 0.000 1.326 266 I CB 1.745 39.772 38.000 0.046 0.000 1.427 266 I HN 0.503 nan 8.210 nan 0.000 0.537 267 T N 1.025 115.667 114.554 0.146 0.000 2.916 267 T HA 0.588 4.938 4.350 0.000 0.000 0.292 267 T C 0.711 175.448 174.700 0.060 0.000 1.064 267 T CA -0.299 61.838 62.100 0.062 0.000 1.011 267 T CB 1.826 70.697 68.868 0.005 0.000 1.152 267 T HN 0.604 nan 8.240 nan 0.000 0.510 268 A N 1.409 124.246 122.820 0.028 0.000 1.917 268 A HA -0.096 4.224 4.320 0.000 0.000 0.219 268 A C 1.761 179.373 177.584 0.047 0.000 1.182 268 A CA 2.044 54.104 52.037 0.038 0.000 0.633 268 A CB -1.032 17.978 19.000 0.017 0.000 0.819 268 A HN 0.977 nan 8.150 nan 0.000 0.448 269 D N -1.378 119.048 120.400 0.042 0.000 2.319 269 D HA 0.256 4.896 4.640 0.000 0.000 0.230 269 D C 0.997 177.344 176.300 0.079 0.000 1.094 269 D CA 0.619 54.650 54.000 0.052 0.000 0.856 269 D CB -1.016 39.809 40.800 0.043 0.000 0.915 269 D HN 0.840 nan 8.370 nan 0.000 0.517 270 G N 1.193 110.051 108.800 0.097 0.000 2.314 270 G HA2 -0.268 3.692 3.960 0.000 0.000 0.292 270 G HA3 -0.268 3.692 3.960 0.000 0.000 0.292 270 G C 0.195 175.196 174.900 0.169 0.000 1.059 270 G CA -0.104 45.070 45.100 0.124 0.000 0.982 270 G HN 0.359 nan 8.290 nan 0.000 0.505 271 Q N -0.559 119.366 119.800 0.208 0.000 2.158 271 Q HA 0.344 4.684 4.340 0.000 0.000 0.306 271 Q C 1.294 177.524 176.000 0.383 0.000 0.878 271 Q CA 0.330 56.334 55.803 0.334 0.000 1.136 271 Q CB 0.787 29.682 28.738 0.261 0.000 1.253 271 Q HN 0.609 nan 8.270 nan 0.000 0.441 272 G N 0.484 109.514 108.800 0.383 0.000 2.546 272 G HA2 0.605 4.565 3.960 0.000 0.000 0.239 272 G HA3 0.605 4.565 3.960 0.000 0.000 0.239 272 G C -0.141 175.058 174.900 0.498 0.000 1.476 272 G CA -0.367 45.025 45.100 0.485 0.000 1.064 272 G HN 0.211 nan 8.290 nan 0.000 0.561 273 I N -0.282 120.544 120.570 0.428 0.000 2.466 273 I HA 0.290 4.460 4.170 0.000 0.000 0.289 273 I C -0.571 175.747 176.117 0.335 0.000 1.026 273 I CA -0.384 61.145 61.300 0.383 0.000 1.078 273 I CB 2.523 40.750 38.000 0.378 0.000 1.249 273 I HN 0.208 nan 8.210 nan 0.000 0.429 274 T N 6.950 121.631 114.554 0.211 0.000 2.795 274 T HA 0.562 4.912 4.350 0.000 0.000 0.282 274 T C -0.631 173.964 174.700 -0.174 0.000 0.980 274 T CA -0.349 61.795 62.100 0.073 0.000 1.012 274 T CB 1.362 70.345 68.868 0.192 0.000 0.936 274 T HN 0.354 nan 8.240 nan 0.000 0.457 275 L N 4.463 125.474 121.223 -0.354 0.000 2.356 275 L HA 0.779 5.119 4.340 0.000 0.000 0.277 275 L C -1.405 175.355 176.870 -0.184 0.000 0.996 275 L CA -0.683 53.887 54.840 -0.451 0.000 0.822 275 L CB 1.136 42.569 42.059 -1.043 0.000 1.256 275 L HN 0.385 nan 8.230 nan 0.000 0.413 276 V N 3.595 123.467 119.914 -0.071 0.000 2.487 276 V HA 0.365 4.485 4.120 0.000 0.000 0.298 276 V C -0.388 175.816 176.094 0.184 0.000 1.028 276 V CA -0.713 61.648 62.300 0.101 0.000 0.860 276 V CB 1.741 33.700 31.823 0.228 0.000 0.991 276 V HN 0.763 nan 8.190 nan 0.000 0.427 277 N N 3.802 122.638 118.700 0.227 0.000 2.521 277 N HA 0.286 5.026 4.740 0.000 0.000 0.236 277 N C 0.991 176.617 175.510 0.195 0.000 1.067 277 N CA -0.461 52.743 53.050 0.256 0.000 0.939 277 N CB 0.584 39.328 38.487 0.429 0.000 1.201 277 N HN 0.759 nan 8.380 nan 0.000 0.511 278 I N 0.361 121.000 120.570 0.115 0.000 3.111 278 I HA 0.277 4.447 4.170 0.000 0.000 0.272 278 I C 1.112 177.243 176.117 0.025 0.000 1.268 278 I CA 0.230 61.532 61.300 0.004 0.000 1.467 278 I CB -0.770 37.126 38.000 -0.173 0.000 1.087 278 I HN 0.503 nan 8.210 nan 0.000 0.467 279 G N 1.195 110.058 108.800 0.104 0.000 2.498 279 G HA2 -0.228 3.732 3.960 0.000 0.000 0.245 279 G HA3 -0.228 3.732 3.960 0.000 0.000 0.245 279 G C -0.471 174.470 174.900 0.069 0.000 1.204 279 G CA -0.025 45.150 45.100 0.125 0.000 0.933 279 G HN 0.590 nan 8.290 nan 0.000 0.574 280 V N 0.575 120.526 119.914 0.062 0.000 2.735 280 V HA 0.905 5.025 4.120 0.000 0.000 0.310 280 V C 0.542 176.644 176.094 0.013 0.000 1.061 280 V CA 1.401 63.726 62.300 0.042 0.000 0.913 280 V CB 1.218 33.096 31.823 0.092 0.000 1.005 280 V HN 3.047 nan 8.190 nan 0.000 0.428 281 G N 5.779 114.574 108.800 -0.010 0.000 2.640 281 G HA2 -0.022 3.938 3.960 0.000 0.000 0.686 281 G HA3 -0.022 3.938 3.960 0.000 0.000 0.686 281 G C -2.793 172.068 174.900 -0.064 0.000 1.229 281 G CA -0.166 44.924 45.100 -0.018 0.000 0.796 281 G HN 0.606 nan 8.290 nan 0.000 0.654 282 P HA 0.027 nan 4.420 nan 0.000 0.219 282 P C 2.131 179.375 177.300 -0.094 0.000 1.150 282 P CA 1.633 64.677 63.100 -0.094 0.000 0.814 282 P CB 0.188 31.843 31.700 -0.076 0.000 0.787 283 S N -0.620 115.044 115.700 -0.059 0.000 2.365 283 S HA -0.215 4.255 4.470 0.000 0.000 0.225 283 S C 1.825 176.365 174.600 -0.100 0.000 1.039 283 S CA 1.588 59.756 58.200 -0.053 0.000 1.033 283 S CB -1.193 61.996 63.200 -0.018 0.000 0.887 283 S HN 0.324 nan 8.310 nan 0.000 0.447 284 N N 0.855 119.483 118.700 -0.119 0.000 2.142 284 N HA -0.056 4.684 4.740 0.000 0.000 0.186 284 N C 2.048 177.405 175.510 -0.255 0.000 1.023 284 N CA 0.882 53.824 53.050 -0.181 0.000 0.852 284 N CB -0.238 38.162 38.487 -0.146 0.000 0.998 284 N HN 0.387 nan 8.380 nan 0.000 0.424 285 A N 1.975 124.636 122.820 -0.266 0.000 1.892 285 A HA -0.247 4.073 4.320 0.000 0.000 0.218 285 A C 2.087 179.457 177.584 -0.357 0.000 1.188 285 A CA 1.586 53.389 52.037 -0.389 0.000 0.631 285 A CB -0.565 18.231 19.000 -0.340 0.000 0.822 285 A HN 0.254 nan 8.150 nan 0.000 0.447 286 K N -1.116 119.148 120.400 -0.227 0.000 2.026 286 K HA -0.138 4.182 4.320 0.000 0.000 0.208 286 K C 2.074 178.576 176.600 -0.162 0.000 1.048 286 K CA 1.900 58.096 56.287 -0.152 0.000 0.929 286 K CB -0.448 32.001 32.500 -0.085 0.000 0.713 286 K HN 0.436 nan 8.250 nan 0.000 0.439 287 T N 1.834 116.277 114.554 -0.184 0.000 2.652 287 T HA -0.191 4.159 4.350 0.000 0.000 0.267 287 T C 1.810 176.343 174.700 -0.278 0.000 1.039 287 T CA 1.569 63.541 62.100 -0.214 0.000 1.153 287 T CB -0.278 68.465 68.868 -0.208 0.000 0.863 287 T HN 0.222 nan 8.240 nan 0.000 0.428 288 I N 0.864 121.266 120.570 -0.281 0.000 2.226 288 I HA -0.144 4.026 4.170 0.000 0.000 0.245 288 I C 2.428 178.423 176.117 -0.205 0.000 1.100 288 I CA 0.880 62.058 61.300 -0.203 0.000 1.374 288 I CB -0.597 37.260 38.000 -0.237 0.000 1.057 288 I HN 0.311 nan 8.210 nan 0.000 0.413 289 C N 0.476 119.584 119.300 -0.319 0.000 2.425 289 C HA -0.152 4.308 4.460 0.000 0.000 0.277 289 C C 2.400 177.322 174.990 -0.112 0.000 1.280 289 C CA 0.891 59.760 59.018 -0.250 0.000 1.744 289 C CB -1.314 26.290 27.740 -0.227 0.000 1.989 289 C HN 0.525 nan 8.230 nan 0.000 0.491 290 D N -0.160 120.124 120.400 -0.192 0.000 2.123 290 D HA -0.118 4.522 4.640 0.000 0.000 0.196 290 D C 1.966 177.959 176.300 -0.511 0.000 0.992 290 D CA 1.390 55.182 54.000 -0.348 0.000 0.833 290 D CB -0.397 40.184 40.800 -0.365 0.000 0.954 290 D HN 0.619 nan 8.370 nan 0.000 0.455 291 H N -0.614 118.359 119.070 -0.162 0.000 2.399 291 H HA 0.046 4.602 4.556 -0.000 0.000 0.300 291 H C 2.088 177.267 175.328 -0.248 0.000 1.048 291 H CA 0.155 56.081 56.048 -0.204 0.000 1.370 291 H CB -0.504 29.191 29.762 -0.112 0.000 1.428 291 H HN 0.074 nan 8.280 nan 0.000 0.534 292 L N 1.563 122.763 121.223 -0.038 0.000 2.265 292 L HA 0.001 4.341 4.340 0.000 0.000 0.215 292 L C 2.350 179.242 176.870 0.036 0.000 1.117 292 L CA 1.269 56.112 54.840 0.005 0.000 0.782 292 L CB -0.882 41.284 42.059 0.178 0.000 0.914 292 L HN 0.173 nan 8.230 nan 0.000 0.441 293 A N -0.851 121.930 122.820 -0.066 0.000 2.024 293 A HA -0.169 4.151 4.320 0.000 0.000 0.220 293 A C 2.239 179.657 177.584 -0.276 0.000 1.164 293 A CA 1.855 53.793 52.037 -0.165 0.000 0.643 293 A CB -1.139 17.438 19.000 -0.706 0.000 0.806 293 A HN 0.465 nan 8.150 nan 0.000 0.451 294 V N -2.573 117.029 119.914 -0.519 0.000 2.970 294 V HA -0.008 4.112 4.120 0.000 0.000 0.260 294 V C 1.805 177.818 176.094 -0.135 0.000 1.100 294 V CA 1.534 63.538 62.300 -0.494 0.000 1.122 294 V CB -0.743 30.738 31.823 -0.569 0.000 0.721 294 V HN 0.447 nan 8.190 nan 0.000 0.483 295 L N -0.286 120.872 121.223 -0.107 0.000 2.599 295 L HA 0.282 4.622 4.340 0.000 0.000 0.230 295 L C 0.851 177.654 176.870 -0.111 0.000 1.141 295 L CA -0.099 54.710 54.840 -0.052 0.000 0.877 295 L CB -0.297 41.679 42.059 -0.139 0.000 1.009 295 L HN 0.324 nan 8.230 nan 0.000 0.447 296 R N -1.336 119.089 120.500 -0.126 0.000 3.146 296 R HA -0.135 4.205 4.340 0.000 0.000 0.250 296 R C -2.271 173.954 176.300 -0.124 0.000 0.912 296 R CA 0.020 56.028 56.100 -0.153 0.000 0.633 296 R CB -2.224 27.871 30.300 -0.341 0.000 1.180 296 R HN 0.236 nan 8.270 nan 0.000 0.464 297 P HA 0.036 nan 4.420 nan 0.000 0.270 297 P C 0.713 177.915 177.300 -0.164 0.000 1.227 297 P CA -0.244 62.792 63.100 -0.107 0.000 0.788 297 P CB 0.549 32.245 31.700 -0.007 0.000 0.926 298 D N -0.701 119.549 120.400 -0.250 0.000 2.271 298 D HA 0.097 4.737 4.640 0.000 0.000 0.206 298 D C 0.257 176.429 176.300 -0.213 0.000 0.967 298 D CA 0.947 54.845 54.000 -0.171 0.000 0.867 298 D CB 0.521 41.096 40.800 -0.375 0.000 0.960 298 D HN 0.076 nan 8.370 nan 0.000 0.509 299 V N 0.140 119.934 119.914 -0.200 0.000 3.174 299 V HA 0.433 4.553 4.120 0.000 0.000 0.280 299 V C -2.177 173.948 176.094 0.052 0.000 1.554 299 V CA -0.944 61.282 62.300 -0.124 0.000 1.016 299 V CB 1.701 33.536 31.823 0.020 0.000 1.197 299 V HN 0.135 nan 8.190 nan 0.000 0.453 300 W N 5.902 127.234 121.300 0.053 0.000 2.957 300 W HA 0.883 5.543 4.660 0.000 0.000 0.336 300 W C -2.077 174.494 176.519 0.087 0.000 1.087 300 W CA -1.365 55.970 57.345 -0.016 0.000 1.235 300 W CB 0.666 30.092 29.460 -0.057 0.000 1.399 300 W HN 0.511 nan 8.180 nan 0.000 0.480 304 G N 3.727 112.461 108.800 -0.110 0.000 2.827 304 G HA2 0.682 4.642 3.960 0.000 0.000 0.296 304 G HA3 0.682 4.642 3.960 0.000 0.000 0.296 304 G C -1.045 173.988 174.900 0.221 0.000 1.362 304 G CA -0.568 44.471 45.100 -0.102 0.000 0.809 304 G HN 0.611 nan 8.290 nan 0.000 0.522 305 H N -2.363 116.864 119.070 0.262 0.000 2.495 305 H HA 0.762 5.318 4.556 0.000 0.000 0.350 305 H C 0.441 175.768 175.328 -0.002 0.000 1.202 305 H CA -0.799 55.299 56.048 0.082 0.000 1.322 305 H CB 1.185 30.840 29.762 -0.178 0.000 1.544 305 H HN 0.908 nan 8.280 nan 0.000 0.565 306 C N -0.043 119.331 119.300 0.125 0.000 3.332 306 C HA 0.898 5.358 4.460 0.000 0.000 0.329 306 C C 0.405 175.421 174.990 0.042 0.000 1.434 306 C CA -0.535 58.534 59.018 0.085 0.000 1.314 306 C CB 1.100 28.857 27.740 0.029 0.000 1.664 306 C HN 1.239 nan 8.230 nan 0.000 0.457 307 G N 0.212 109.047 108.800 0.059 0.000 2.332 307 G HA2 0.601 4.561 3.960 0.000 0.000 0.310 307 G HA3 0.601 4.561 3.960 0.000 0.000 0.310 307 G C 0.151 175.075 174.900 0.041 0.000 1.123 307 G CA 0.059 45.206 45.100 0.077 0.000 0.873 307 G HN 1.521 nan 8.290 nan 0.000 0.460 308 G N 0.706 109.525 108.800 0.032 0.000 2.370 308 G HA2 0.422 4.382 3.960 0.000 0.000 0.272 308 G HA3 0.422 4.382 3.960 0.000 0.000 0.272 308 G C 0.707 175.650 174.900 0.071 0.000 1.208 308 G CA -0.590 44.518 45.100 0.013 0.000 0.856 308 G HN 0.560 nan 8.290 nan 0.000 0.500 309 L N 1.588 122.848 121.223 0.061 0.000 2.554 309 L HA 0.257 4.597 4.340 0.000 0.000 0.225 309 L C 0.873 177.856 176.870 0.189 0.000 1.104 309 L CA -0.013 54.914 54.840 0.145 0.000 0.866 309 L CB -0.060 42.059 42.059 0.100 0.000 1.047 309 L HN 0.262 nan 8.230 nan 0.000 0.468 310 R N 0.793 121.330 120.500 0.062 0.000 2.407 310 R HA 0.116 4.456 4.340 0.000 0.000 0.303 310 R C 0.921 177.086 176.300 -0.225 0.000 0.981 310 R CA -0.288 55.816 56.100 0.007 0.000 0.905 310 R CB 1.418 31.706 30.300 -0.019 0.000 1.099 310 R HN 0.054 nan 8.270 nan 0.000 0.459 311 E N 1.024 121.022 120.200 -0.336 0.000 2.204 311 E HA -0.173 4.177 4.350 0.000 0.000 0.195 311 E C 0.915 177.322 176.600 -0.322 0.000 0.990 311 E CA 1.842 57.845 56.400 -0.662 0.000 0.821 311 E CB -0.077 29.435 29.700 -0.313 0.000 0.750 311 E HN 0.506 nan 8.360 nan 0.000 0.477 312 S N -0.748 114.847 115.700 -0.176 0.000 2.607 312 S HA -0.037 4.433 4.470 0.000 0.000 0.224 312 S C 0.634 175.159 174.600 -0.124 0.000 0.969 312 S CA -0.311 57.816 58.200 -0.123 0.000 0.927 312 S CB -0.357 62.799 63.200 -0.074 0.000 0.772 312 S HN 0.302 nan 8.310 nan 0.000 0.533 313 Q N 1.016 120.729 119.800 -0.146 0.000 2.259 313 Q HA 0.680 5.020 4.340 0.000 0.000 0.249 313 Q C -0.472 175.448 176.000 -0.135 0.000 0.914 313 Q CA -0.315 55.414 55.803 -0.122 0.000 0.904 313 Q CB 1.461 30.137 28.738 -0.103 0.000 1.213 313 Q HN 0.486 nan 8.270 nan 0.000 0.428 314 A N 2.668 125.411 122.820 -0.128 0.000 2.340 314 A HA 0.518 4.838 4.320 0.000 0.000 0.331 314 A C -0.332 177.179 177.584 -0.121 0.000 1.140 314 A CA -0.809 51.146 52.037 -0.138 0.000 0.801 314 A CB 0.676 19.580 19.000 -0.161 0.000 1.234 314 A HN 0.779 nan 8.150 nan 0.000 0.469 315 I N 1.537 122.051 120.570 -0.094 0.000 2.752 315 I HA 0.234 4.404 4.170 0.000 0.000 0.289 315 I C 1.464 177.567 176.117 -0.024 0.000 1.197 315 I CA 1.990 63.270 61.300 -0.034 0.000 1.432 315 I CB 0.387 38.410 38.000 0.039 0.000 1.359 315 I HN 1.101 nan 8.210 nan 0.000 0.571 316 G N 4.031 112.815 108.800 -0.027 0.000 2.218 316 G HA2 -0.192 3.768 3.960 0.000 0.000 0.216 316 G HA3 -0.192 3.768 3.960 0.000 0.000 0.216 316 G C 0.021 174.684 174.900 -0.396 0.000 0.994 316 G CA -0.479 44.566 45.100 -0.092 0.000 0.637 316 G HN 0.566 nan 8.290 nan 0.000 0.505 317 D N -0.075 120.132 120.400 -0.322 0.000 2.360 317 D HA 0.541 5.181 4.640 0.000 0.000 0.242 317 D C 0.092 176.125 176.300 -0.445 0.000 1.184 317 D CA 0.339 54.104 54.000 -0.392 0.000 0.930 317 D CB 0.348 41.037 40.800 -0.186 0.000 1.161 317 D HN 0.179 nan 8.370 nan 0.000 0.447 318 Y N -0.699 119.577 120.300 -0.040 0.000 2.420 318 Y HA 0.463 5.013 4.550 0.000 0.000 0.334 318 Y C 0.187 176.071 175.900 -0.026 0.000 1.094 318 Y CA -0.971 57.101 58.100 -0.047 0.000 1.126 318 Y CB 1.429 39.871 38.460 -0.030 0.000 1.217 318 Y HN -0.088 nan 8.280 nan 0.000 0.462 319 V N 4.547 124.559 119.914 0.163 0.000 2.444 319 V HA 0.311 4.431 4.120 0.000 0.000 0.294 319 V C -1.041 175.098 176.094 0.075 0.000 1.022 319 V CA -0.768 61.574 62.300 0.071 0.000 0.850 319 V CB 1.695 33.530 31.823 0.020 0.000 0.992 319 V HN 0.527 nan 8.190 nan 0.000 0.426 320 L N 5.573 126.823 121.223 0.045 0.000 2.262 320 L HA 0.807 5.147 4.340 0.000 0.000 0.288 320 L C 0.560 177.409 176.870 -0.035 0.000 1.035 320 L CA -0.095 54.774 54.840 0.048 0.000 0.820 320 L CB 0.967 43.077 42.059 0.086 0.000 1.204 320 L HN 0.736 nan 8.230 nan 0.000 0.424 321 A N 3.729 126.530 122.820 -0.032 0.000 2.454 321 A HA 0.366 4.686 4.320 0.000 0.000 0.260 321 A C 0.386 177.904 177.584 -0.109 0.000 1.106 321 A CA 0.140 52.076 52.037 -0.167 0.000 0.780 321 A CB -0.194 18.634 19.000 -0.286 0.000 1.044 321 A HN 0.955 nan 8.150 nan 0.000 0.498 322 H N 0.450 119.384 119.070 -0.227 0.000 2.755 322 H HA 0.632 5.188 4.556 -0.000 0.000 0.273 322 H C -0.090 175.118 175.328 -0.200 0.000 1.055 322 H CA -0.166 55.791 56.048 -0.152 0.000 1.191 322 H CB -0.403 29.305 29.762 -0.091 0.000 1.536 322 H HN 0.956 nan 8.280 nan 0.000 0.529 323 A N -0.166 122.603 122.820 -0.085 0.000 2.567 323 A HA 0.593 4.913 4.320 0.000 0.000 0.291 323 A C -2.204 175.076 177.584 -0.507 0.000 1.048 323 A CA -0.878 51.023 52.037 -0.225 0.000 0.661 323 A CB 0.751 19.663 19.000 -0.147 0.000 1.288 323 A HN 0.155 nan 8.150 nan 0.000 0.424 324 Y N -0.523 119.776 120.300 -0.002 0.000 2.421 324 Y HA 0.586 5.136 4.550 -0.000 0.000 0.339 324 Y C -0.404 175.451 175.900 -0.075 0.000 0.996 324 Y CA -0.663 57.410 58.100 -0.045 0.000 1.046 324 Y CB 2.174 40.596 38.460 -0.062 0.000 1.226 324 Y HN 0.639 nan 8.280 nan 0.000 0.445 325 L N 4.373 125.617 121.223 0.035 0.000 2.259 325 L HA 0.526 4.866 4.340 0.000 0.000 0.288 325 L C -0.391 176.459 176.870 -0.033 0.000 1.051 325 L CA -0.664 54.163 54.840 -0.023 0.000 0.824 325 L CB 0.388 42.395 42.059 -0.087 0.000 1.206 325 L HN 0.539 nan 8.230 nan 0.000 0.429 326 R N 3.795 124.277 120.500 -0.031 0.000 2.609 326 R HA 0.166 4.506 4.340 0.000 0.000 0.271 326 R C -0.514 175.720 176.300 -0.111 0.000 1.403 326 R CA 0.039 56.095 56.100 -0.073 0.000 1.138 326 R CB -0.034 30.222 30.300 -0.073 0.000 1.142 326 R HN 0.562 nan 8.270 nan 0.000 0.559 327 D N 0.890 121.190 120.400 -0.167 0.000 2.615 327 D HA -0.032 4.608 4.640 0.000 0.000 0.236 327 D C 0.315 176.296 176.300 -0.531 0.000 1.233 327 D CA 0.199 54.025 54.000 -0.290 0.000 0.829 327 D CB 0.560 41.271 40.800 -0.147 0.000 1.024 327 D HN 0.467 nan 8.370 nan 0.000 0.490 328 D N -0.955 119.213 120.400 -0.387 0.000 2.346 328 D HA -0.106 4.534 4.640 0.000 0.000 0.206 328 D C 0.823 176.981 176.300 -0.237 0.000 1.001 328 D CA 0.337 54.158 54.000 -0.298 0.000 0.871 328 D CB 0.047 40.746 40.800 -0.168 0.000 0.943 328 D HN 0.103 nan 8.370 nan 0.000 0.518 329 H N -0.345 118.716 119.070 -0.016 0.000 5.117 329 H HA -0.220 4.336 4.556 -0.000 0.000 0.074 329 H C 1.883 177.201 175.328 -0.016 0.000 0.550 329 H CA 1.394 57.436 56.048 -0.010 0.000 1.091 329 H CB -1.629 28.135 29.762 0.003 0.000 0.520 329 H HN 0.254 nan 8.280 nan 0.000 0.712 330 V N 1.479 121.444 119.914 0.085 0.000 2.636 330 V HA -0.192 3.928 4.120 0.000 0.000 0.258 330 V C 2.089 178.192 176.094 0.014 0.000 1.092 330 V CA 2.430 64.753 62.300 0.038 0.000 1.110 330 V CB -0.394 31.430 31.823 0.001 0.000 0.685 330 V HN 0.377 nan 8.190 nan 0.000 0.481 331 L N -0.985 120.236 121.223 -0.004 0.000 2.906 331 L HA 0.237 4.577 4.340 0.000 0.000 0.255 331 L C 1.516 178.381 176.870 -0.008 0.000 1.166 331 L CA -0.106 54.723 54.840 -0.018 0.000 0.977 331 L CB 0.157 42.182 42.059 -0.055 0.000 1.313 331 L HN 0.185 nan 8.230 nan 0.000 0.549 332 D N 1.336 121.747 120.400 0.017 0.000 2.149 332 D HA -0.192 4.448 4.640 0.000 0.000 0.198 332 D C 2.198 178.505 176.300 0.013 0.000 0.990 332 D CA 1.535 55.548 54.000 0.022 0.000 0.839 332 D CB 0.212 41.045 40.800 0.055 0.000 0.948 332 D HN 0.348 nan 8.370 nan 0.000 0.460 333 A N 0.375 123.204 122.820 0.015 0.000 1.873 333 A HA -0.124 4.196 4.320 0.000 0.000 0.215 333 A C 2.370 179.959 177.584 0.009 0.000 1.186 333 A CA 2.033 54.078 52.037 0.012 0.000 0.616 333 A CB -0.647 18.363 19.000 0.015 0.000 0.823 333 A HN 0.241 nan 8.150 nan 0.000 0.442 334 V N -4.114 115.803 119.914 0.005 0.000 3.235 334 V HA 0.357 4.477 4.120 0.000 0.000 0.259 334 V C 0.649 176.741 176.094 -0.003 0.000 1.133 334 V CA 0.715 63.017 62.300 0.002 0.000 1.128 334 V CB -0.185 31.637 31.823 -0.001 0.000 0.757 334 V HN 0.303 nan 8.190 nan 0.000 0.469 335 L N 1.705 122.922 121.223 -0.011 0.000 2.534 335 L HA 0.667 5.007 4.340 0.000 0.000 0.259 335 L C -2.874 173.982 176.870 -0.024 0.000 1.108 335 L CA -1.788 53.042 54.840 -0.016 0.000 0.905 335 L CB 1.377 43.413 42.059 -0.038 0.000 1.138 335 L HN -0.008 nan 8.230 nan 0.000 0.475 336 P HA 0.059 nan 4.420 nan 0.000 0.264 336 P C -2.069 175.218 177.300 -0.021 0.000 1.179 336 P CA -0.577 62.519 63.100 -0.008 0.000 0.763 336 P CB 0.205 31.905 31.700 -0.000 0.000 0.806 337 P HA -0.173 nan 4.420 nan 0.000 0.223 337 P C 0.713 178.000 177.300 -0.022 0.000 1.144 337 P CA 1.337 64.426 63.100 -0.019 0.000 0.783 337 P CB -0.192 31.511 31.700 0.004 0.000 0.771 338 D N -1.667 118.724 120.400 -0.015 0.000 2.340 338 D HA -0.033 4.607 4.640 0.000 0.000 0.220 338 D C 0.362 176.651 176.300 -0.019 0.000 1.039 338 D CA 0.190 54.183 54.000 -0.012 0.000 0.866 338 D CB -0.074 40.724 40.800 -0.002 0.000 0.913 338 D HN 0.093 nan 8.370 nan 0.000 0.523 339 I N 3.421 123.970 120.570 -0.035 0.000 2.352 339 I HA 0.191 4.361 4.170 0.000 0.000 0.290 339 I C -2.036 174.020 176.117 -0.101 0.000 1.036 339 I CA -2.375 58.898 61.300 -0.045 0.000 1.336 339 I CB 0.591 38.564 38.000 -0.045 0.000 1.407 339 I HN -0.144 nan 8.210 nan 0.000 0.497 340 P HA 0.236 nan 4.420 nan 0.000 0.276 340 P C -0.737 176.446 177.300 -0.196 0.000 1.235 340 P CA -0.262 62.787 63.100 -0.086 0.000 0.772 340 P CB 1.296 32.983 31.700 -0.022 0.000 0.871 341 I N 5.938 126.399 120.570 -0.182 0.000 2.330 341 I HA 0.274 4.444 4.170 0.000 0.000 0.286 341 I C -1.285 174.870 176.117 0.063 0.000 1.025 341 I CA -2.609 58.547 61.300 -0.239 0.000 1.197 341 I CB 0.605 38.466 38.000 -0.231 0.000 1.358 341 I HN 0.291 nan 8.210 nan 0.000 0.467 342 P HA 0.368 nan 4.420 nan 0.000 0.293 342 P C -0.372 177.100 177.300 0.287 0.000 1.304 342 P CA -0.376 62.834 63.100 0.185 0.000 0.767 342 P CB 1.182 32.979 31.700 0.162 0.000 1.247 343 S N -0.458 115.340 115.700 0.164 0.000 2.608 343 S HA 0.472 4.942 4.470 0.000 0.000 0.291 343 S C 0.082 174.683 174.600 0.003 0.000 1.146 343 S CA -0.569 57.707 58.200 0.126 0.000 1.043 343 S CB 0.391 63.646 63.200 0.091 0.000 1.037 343 S HN 0.222 nan 8.310 nan 0.000 0.520 344 I N 2.763 123.265 120.570 -0.114 0.000 2.307 344 I HA 0.263 4.433 4.170 0.000 0.000 0.289 344 I C 1.333 177.411 176.117 -0.066 0.000 1.021 344 I CA -0.626 60.590 61.300 -0.141 0.000 1.224 344 I CB -0.101 37.731 38.000 -0.279 0.000 1.376 344 I HN 0.794 nan 8.210 nan 0.000 0.470 345 A N 5.698 128.497 122.820 -0.035 0.000 1.927 345 A HA -0.210 4.110 4.320 0.000 0.000 0.220 345 A C 1.943 179.520 177.584 -0.011 0.000 1.185 345 A CA 1.709 53.735 52.037 -0.018 0.000 0.639 345 A CB -0.277 18.715 19.000 -0.014 0.000 0.820 345 A HN 0.679 nan 8.150 nan 0.000 0.451 346 E N -0.329 119.860 120.200 -0.018 0.000 2.058 346 E HA -0.130 4.220 4.350 0.000 0.000 0.194 346 E C 1.989 178.592 176.600 0.006 0.000 0.997 346 E CA 1.415 57.815 56.400 -0.002 0.000 0.801 346 E CB -0.639 29.059 29.700 -0.004 0.000 0.746 346 E HN 0.376 nan 8.360 nan 0.000 0.450 347 V N 1.178 121.081 119.914 -0.019 0.000 2.427 347 V HA -0.232 3.888 4.120 0.000 0.000 0.248 347 V C 2.209 178.324 176.094 0.035 0.000 1.051 347 V CA 1.465 63.767 62.300 0.002 0.000 1.048 347 V CB -0.510 31.290 31.823 -0.038 0.000 0.666 347 V HN 0.236 nan 8.190 nan 0.000 0.456 348 Q N 0.293 120.111 119.800 0.029 0.000 2.020 348 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 348 Q C 2.429 178.480 176.000 0.084 0.000 0.982 348 Q CA 1.686 57.522 55.803 0.055 0.000 0.838 348 Q CB -0.413 28.342 28.738 0.029 0.000 0.899 348 Q HN 0.601 nan 8.270 nan 0.000 0.423 349 R N 0.422 120.959 120.500 0.062 0.000 2.083 349 R HA -0.114 4.226 4.340 0.000 0.000 0.237 349 R C 2.350 178.724 176.300 0.124 0.000 1.137 349 R CA 1.356 57.514 56.100 0.097 0.000 0.951 349 R CB -0.516 29.820 30.300 0.059 0.000 0.851 349 R HN 0.265 nan 8.270 nan 0.000 0.434 350 A N 1.055 123.923 122.820 0.080 0.000 1.883 350 A HA -0.166 4.154 4.320 0.000 0.000 0.217 350 A C 2.031 179.653 177.584 0.063 0.000 1.186 350 A CA 1.208 53.282 52.037 0.062 0.000 0.624 350 A CB -0.441 18.588 19.000 0.048 0.000 0.822 350 A HN 0.113 nan 8.150 nan 0.000 0.444 351 L N -1.963 119.308 121.223 0.080 0.000 2.046 351 L HA -0.111 4.229 4.340 0.000 0.000 0.208 351 L C 2.325 179.245 176.870 0.085 0.000 1.077 351 L CA 1.839 56.721 54.840 0.070 0.000 0.747 351 L CB -1.435 40.677 42.059 0.089 0.000 0.896 351 L HN 0.610 nan 8.230 nan 0.000 0.432 352 Y N 0.601 120.904 120.300 0.004 0.000 2.163 352 Y HA -0.223 4.327 4.550 -0.000 0.000 0.288 352 Y C 2.354 178.255 175.900 0.001 0.000 1.136 352 Y CA 1.770 59.873 58.100 0.005 0.000 1.147 352 Y CB -0.097 38.370 38.460 0.011 0.000 0.987 352 Y HN 0.256 nan 8.280 nan 0.000 0.509 353 D N 0.039 120.474 120.400 0.058 0.000 2.117 353 D HA -0.154 4.486 4.640 0.000 0.000 0.197 353 D C 2.260 178.514 176.300 -0.077 0.000 0.987 353 D CA 1.468 55.452 54.000 -0.027 0.000 0.829 353 D CB -0.633 40.196 40.800 0.048 0.000 0.961 353 D HN 0.457 nan 8.370 nan 0.000 0.460 354 A N 0.266 123.056 122.820 -0.050 0.000 2.019 354 A HA -0.143 4.177 4.320 0.000 0.000 0.219 354 A C 2.303 179.823 177.584 -0.107 0.000 1.164 354 A CA 1.818 53.816 52.037 -0.065 0.000 0.644 354 A CB -0.707 18.262 19.000 -0.052 0.000 0.805 354 A HN 0.207 nan 8.150 nan 0.000 0.449 355 T N -0.365 114.101 114.554 -0.148 0.000 2.857 355 T HA -0.070 4.280 4.350 0.000 0.000 0.266 355 T C 1.925 176.529 174.700 -0.159 0.000 1.048 355 T CA 1.475 63.468 62.100 -0.177 0.000 1.139 355 T CB -0.086 68.669 68.868 -0.188 0.000 0.874 355 T HN 0.518 nan 8.240 nan 0.000 0.455 356 K N 0.732 121.000 120.400 -0.221 0.000 2.002 356 K HA 0.033 4.353 4.320 0.000 0.000 0.209 356 K C 2.240 178.785 176.600 -0.091 0.000 1.048 356 K CA 1.054 57.234 56.287 -0.179 0.000 0.930 356 K CB -0.375 31.999 32.500 -0.209 0.000 0.714 356 K HN 0.256 nan 8.250 nan 0.000 0.438 357 L N 0.569 121.746 121.223 -0.076 0.000 1.955 357 L HA -0.228 4.112 4.340 0.000 0.000 0.213 357 L C 2.424 179.275 176.870 -0.031 0.000 1.072 357 L CA 1.239 56.054 54.840 -0.042 0.000 0.755 357 L CB -0.727 41.312 42.059 -0.034 0.000 0.888 357 L HN 0.011 nan 8.230 nan 0.000 0.432 358 V N -1.205 118.686 119.914 -0.039 0.000 2.427 358 V HA -0.245 3.875 4.120 0.000 0.000 0.248 358 V C 2.575 178.670 176.094 0.002 0.000 1.051 358 V CA 2.071 64.357 62.300 -0.024 0.000 1.048 358 V CB -0.219 31.577 31.823 -0.045 0.000 0.666 358 V HN 0.464 nan 8.190 nan 0.000 0.456 359 S N -0.335 115.368 115.700 0.004 0.000 2.470 359 S HA 0.175 4.645 4.470 0.000 0.000 0.222 359 S C 1.372 175.989 174.600 0.028 0.000 1.024 359 S CA 0.493 58.725 58.200 0.053 0.000 0.931 359 S CB -0.518 62.750 63.200 0.114 0.000 0.791 359 S HN 0.655 nan 8.310 nan 0.000 0.513 360 G N 1.867 110.665 108.800 -0.003 0.000 2.168 360 G HA2 0.044 4.004 3.960 0.000 0.000 0.240 360 G HA3 0.044 4.004 3.960 0.000 0.000 0.240 360 G C -0.313 174.590 174.900 0.003 0.000 1.080 360 G CA 0.133 45.227 45.100 -0.009 0.000 0.877 360 G HN 0.558 nan 8.290 nan 0.000 0.446 361 R N 2.970 123.471 120.500 0.003 0.000 2.561 361 R HA 0.339 4.679 4.340 0.000 0.000 0.297 361 R C -1.448 174.854 176.300 0.003 0.000 0.969 361 R CA -1.768 54.336 56.100 0.006 0.000 0.879 361 R CB 1.782 32.087 30.300 0.008 0.000 1.178 361 R HN 0.331 nan 8.270 nan 0.000 0.445 362 P HA -0.206 nan 4.420 nan 0.000 0.219 362 P C 0.532 177.834 177.300 0.003 0.000 1.159 362 P CA 1.599 64.701 63.100 0.003 0.000 0.944 362 P CB 0.122 31.824 31.700 0.004 0.000 0.792 363 G N -0.630 108.171 108.800 0.003 0.000 3.709 363 G HA2 0.283 4.243 3.960 0.000 0.000 0.272 363 G HA3 0.283 4.243 3.960 0.000 0.000 0.272 363 G C -0.279 174.621 174.900 0.001 0.000 1.259 363 G CA -0.144 44.957 45.100 0.002 0.000 1.512 363 G HN 0.460 nan 8.290 nan 0.000 0.625 364 E N -1.242 118.959 120.200 0.002 0.000 2.423 364 E HA 0.575 4.925 4.350 0.000 0.000 0.280 364 E C -1.602 175.000 176.600 0.003 0.000 1.030 364 E CA -1.058 55.343 56.400 0.002 0.000 0.812 364 E CB 1.200 30.900 29.700 -0.001 0.000 1.313 364 E HN -0.070 nan 8.360 nan 0.000 0.456 365 E N 0.506 120.710 120.200 0.007 0.000 2.207 365 E HA 0.278 4.628 4.350 0.000 0.000 0.270 365 E C 0.688 177.295 176.600 0.011 0.000 0.927 365 E CA -0.339 56.069 56.400 0.013 0.000 0.799 365 E CB 1.880 31.596 29.700 0.027 0.000 1.172 365 E HN 0.588 nan 8.360 nan 0.000 0.404 366 V N 2.337 122.251 119.914 -0.000 0.000 2.317 366 V HA -0.304 3.816 4.120 0.000 0.000 0.251 366 V C 1.864 177.979 176.094 0.035 0.000 1.065 366 V CA 1.688 63.982 62.300 -0.010 0.000 1.049 366 V CB -0.763 30.997 31.823 -0.106 0.000 0.651 366 V HN 0.603 nan 8.190 nan 0.000 0.450 367 K N 0.371 120.808 120.400 0.061 0.000 2.207 367 K HA -0.285 4.035 4.320 0.000 0.000 0.208 367 K C 2.223 178.839 176.600 0.026 0.000 1.046 367 K CA 2.440 58.762 56.287 0.058 0.000 0.929 367 K CB -0.446 32.085 32.500 0.051 0.000 0.720 367 K HN 0.736 nan 8.250 nan 0.000 0.463 368 Q N -0.779 119.028 119.800 0.012 0.000 2.378 368 Q HA -0.078 4.262 4.340 0.000 0.000 0.205 368 Q C 1.836 177.824 176.000 -0.021 0.000 0.954 368 Q CA 0.723 56.520 55.803 -0.009 0.000 0.901 368 Q CB 0.186 28.916 28.738 -0.013 0.000 0.981 368 Q HN 0.085 nan 8.270 nan 0.000 0.483 369 R N -0.582 119.917 120.500 -0.002 0.000 2.310 369 R HA 0.176 4.516 4.340 0.000 0.000 0.199 369 R C -0.482 175.835 176.300 0.028 0.000 0.891 369 R CA 0.117 56.209 56.100 -0.014 0.000 1.060 369 R CB 0.581 30.895 30.300 0.022 0.000 1.188 369 R HN 0.038 nan 8.270 nan 0.000 0.607 370 L N 1.215 122.482 121.223 0.074 0.000 2.322 370 L HA 0.596 4.936 4.340 0.000 0.000 0.281 370 L C -1.253 175.663 176.870 0.075 0.000 1.014 370 L CA -0.753 54.156 54.840 0.114 0.000 0.815 370 L CB 1.559 43.700 42.059 0.138 0.000 1.247 370 L HN -0.040 nan 8.230 nan 0.000 0.421 371 R N 2.445 122.975 120.500 0.050 0.000 2.480 371 R HA 0.624 4.964 4.340 0.000 0.000 0.306 371 R C -1.267 175.018 176.300 -0.026 0.000 0.958 371 R CA -0.245 55.857 56.100 0.002 0.000 0.861 371 R CB 1.531 31.813 30.300 -0.029 0.000 1.171 371 R HN 0.705 nan 8.270 nan 0.000 0.445 372 T N 2.963 117.478 114.554 -0.066 0.000 2.749 372 T HA 0.765 5.115 4.350 0.000 0.000 0.287 372 T C -0.378 174.082 174.700 -0.400 0.000 0.970 372 T CA 0.147 62.149 62.100 -0.163 0.000 0.980 372 T CB 1.295 70.099 68.868 -0.107 0.000 0.924 372 T HN 0.771 nan 8.240 nan 0.000 0.456 373 G N 1.897 110.338 108.800 -0.599 0.000 2.490 373 G HA2 0.472 4.432 3.960 0.000 0.000 0.308 373 G HA3 0.472 4.432 3.960 0.000 0.000 0.308 373 G C -0.992 173.559 174.900 -0.583 0.000 1.286 373 G CA -0.705 43.877 45.100 -0.864 0.000 0.825 373 G HN 0.509 nan 8.290 nan 0.000 0.479 374 T N 0.460 114.885 114.554 -0.215 0.000 2.832 374 T HA 0.513 4.863 4.350 0.000 0.000 0.296 374 T C 0.071 174.667 174.700 -0.173 0.000 0.968 374 T CA -0.039 62.012 62.100 -0.081 0.000 1.107 374 T CB 1.307 70.186 68.868 0.017 0.000 0.916 374 T HN 0.475 nan 8.240 nan 0.000 0.517 375 V N 4.084 123.874 119.914 -0.207 0.000 2.547 375 V HA 0.426 4.545 4.120 0.000 0.000 0.299 375 V C 0.000 176.006 176.094 -0.147 0.000 1.040 375 V CA -0.784 61.416 62.300 -0.167 0.000 0.913 375 V CB 1.965 33.734 31.823 -0.089 0.000 0.992 375 V HN 0.657 nan 8.190 nan 0.000 0.449 376 V N 3.282 123.045 119.914 -0.252 0.000 2.394 376 V HA 0.425 4.545 4.120 0.000 0.000 0.282 376 V C 0.253 176.218 176.094 -0.214 0.000 1.031 376 V CA -0.248 61.872 62.300 -0.299 0.000 0.881 376 V CB 1.690 33.131 31.823 -0.636 0.000 0.982 376 V HN 0.961 nan 8.190 nan 0.000 0.451 377 T N 3.617 118.092 114.554 -0.133 0.000 2.770 377 T HA 0.486 4.836 4.350 0.000 0.000 0.283 377 T C -0.028 174.587 174.700 -0.141 0.000 0.988 377 T CA -0.187 61.843 62.100 -0.117 0.000 0.957 377 T CB 1.408 70.223 68.868 -0.089 0.000 0.930 377 T HN 0.793 nan 8.240 nan 0.000 0.443 378 T N 0.989 115.470 114.554 -0.121 0.000 2.924 378 T HA 0.407 4.757 4.350 0.000 0.000 0.291 378 T C 0.115 174.790 174.700 -0.041 0.000 1.045 378 T CA -0.861 61.184 62.100 -0.091 0.000 1.015 378 T CB 1.230 70.083 68.868 -0.025 0.000 1.103 378 T HN 0.607 nan 8.240 nan 0.000 0.496 379 D N 1.028 121.410 120.400 -0.031 0.000 2.369 379 D HA 0.136 4.776 4.640 0.000 0.000 0.211 379 D C -0.029 176.329 176.300 0.097 0.000 1.077 379 D CA -0.159 53.858 54.000 0.028 0.000 0.842 379 D CB 0.180 41.006 40.800 0.043 0.000 0.947 379 D HN 0.376 nan 8.370 nan 0.000 0.509 380 D N 0.851 121.334 120.400 0.139 0.000 2.473 380 D HA 0.151 4.791 4.640 0.000 0.000 0.226 380 D C 1.243 177.702 176.300 0.264 0.000 1.089 380 D CA -0.552 53.562 54.000 0.190 0.000 0.883 380 D CB 1.138 42.072 40.800 0.224 0.000 1.029 380 D HN -0.072 nan 8.370 nan 0.000 0.517 381 R N 3.106 123.721 120.500 0.192 0.000 2.105 381 R HA -0.028 4.312 4.340 0.000 0.000 0.239 381 R C 0.386 176.769 176.300 0.139 0.000 1.135 381 R CA 1.170 57.392 56.100 0.203 0.000 0.967 381 R CB 0.062 30.433 30.300 0.117 0.000 0.861 381 R HN 0.218 nan 8.270 nan 0.000 0.442 382 N N 1.386 120.122 118.700 0.061 0.000 2.466 382 N HA -0.034 4.706 4.740 0.000 0.000 0.251 382 N C 0.383 175.832 175.510 -0.101 0.000 1.164 382 N CA 0.196 53.197 53.050 -0.082 0.000 0.888 382 N CB -0.049 38.408 38.487 -0.050 0.000 1.177 382 N HN 0.471 nan 8.380 nan 0.000 0.498 383 W N 0.863 122.202 121.300 0.064 0.000 2.364 383 W HA -0.130 4.530 4.660 0.000 0.000 0.281 383 W C 0.452 177.015 176.519 0.072 0.000 1.219 383 W CA 0.393 57.788 57.345 0.084 0.000 1.220 383 W CB -0.644 28.899 29.460 0.140 0.000 1.127 383 W HN 0.054 nan 8.180 nan 0.000 0.556 384 E N 1.444 121.050 120.200 -0.989 0.000 2.209 384 E HA -0.153 4.197 4.350 0.000 0.000 0.196 384 E C 2.177 178.607 176.600 -0.283 0.000 0.993 384 E CA 1.622 57.517 56.400 -0.841 0.000 0.819 384 E CB -0.751 28.408 29.700 -0.902 0.000 0.745 384 E HN 0.326 nan 8.360 nan 0.000 0.477 385 L N 0.055 121.166 121.223 -0.186 0.000 2.551 385 L HA 0.013 4.353 4.340 0.000 0.000 0.228 385 L C 1.054 177.915 176.870 -0.015 0.000 1.153 385 L CA 0.703 55.493 54.840 -0.082 0.000 0.851 385 L CB -0.041 41.980 42.059 -0.063 0.000 0.959 385 L HN 0.013 nan 8.230 nan 0.000 0.451 386 R N -2.265 118.254 120.500 0.031 0.000 2.668 386 R HA 0.051 4.391 4.340 0.000 0.000 0.435 386 R C 0.845 177.194 176.300 0.083 0.000 1.059 386 R CA -0.252 55.880 56.100 0.055 0.000 1.073 386 R CB 0.153 30.495 30.300 0.070 0.000 1.401 386 R HN 0.005 nan 8.270 nan 0.000 0.590 387 Y N 2.516 122.800 120.300 -0.027 0.000 2.069 387 Y HA -0.366 4.184 4.550 -0.000 0.000 0.278 387 Y C 2.393 178.233 175.900 -0.100 0.000 1.175 387 Y CA 2.277 60.355 58.100 -0.037 0.000 1.134 387 Y CB -0.374 38.062 38.460 -0.040 0.000 0.965 387 Y HN 0.168 nan 8.280 nan 0.000 0.498 388 S N 0.356 115.885 115.700 -0.284 0.000 2.372 388 S HA -0.324 4.146 4.470 0.000 0.000 0.227 388 S C 2.246 176.663 174.600 -0.305 0.000 1.044 388 S CA 1.670 59.659 58.200 -0.353 0.000 1.050 388 S CB -1.461 61.648 63.200 -0.151 0.000 0.901 388 S HN 0.583 nan 8.310 nan 0.000 0.447 389 A N 1.037 123.748 122.820 -0.181 0.000 2.067 389 A HA 0.106 4.426 4.320 0.000 0.000 0.219 389 A C 2.305 179.797 177.584 -0.153 0.000 1.158 389 A CA 1.546 53.509 52.037 -0.123 0.000 0.661 389 A CB -0.642 18.331 19.000 -0.046 0.000 0.801 389 A HN 0.569 nan 8.150 nan 0.000 0.452 390 S N -0.863 114.677 115.700 -0.266 0.000 2.492 390 S HA 0.290 4.760 4.470 0.000 0.000 0.218 390 S C 2.186 176.449 174.600 -0.562 0.000 1.016 390 S CA 0.464 58.454 58.200 -0.351 0.000 0.916 390 S CB -0.060 62.869 63.200 -0.453 0.000 0.791 390 S HN 0.744 nan 8.310 nan 0.000 0.513 391 A N 2.174 124.554 122.820 -0.733 0.000 1.903 391 A HA -0.183 4.137 4.320 0.000 0.000 0.219 391 A C 2.084 179.546 177.584 -0.203 0.000 1.191 391 A CA 1.779 53.435 52.037 -0.635 0.000 0.638 391 A CB -0.887 17.607 19.000 -0.842 0.000 0.823 391 A HN 0.437 nan 8.150 nan 0.000 0.451 392 L N -0.436 120.695 121.223 -0.154 0.000 2.012 392 L HA -0.157 4.183 4.340 0.000 0.000 0.210 392 L C 2.467 179.361 176.870 0.039 0.000 1.073 392 L CA 2.251 57.065 54.840 -0.042 0.000 0.748 392 L CB -0.541 41.492 42.059 -0.044 0.000 0.891 392 L HN 0.377 nan 8.230 nan 0.000 0.431 393 R N -1.821 118.725 120.500 0.077 0.000 2.092 393 R HA -0.113 4.227 4.340 0.000 0.000 0.231 393 R C 2.177 178.634 176.300 0.262 0.000 1.119 393 R CA 1.367 57.560 56.100 0.154 0.000 0.970 393 R CB -0.413 29.992 30.300 0.175 0.000 0.864 393 R HN 0.265 nan 8.270 nan 0.000 0.440 394 F N 1.145 121.088 119.950 -0.011 0.000 2.095 394 F HA -0.200 4.327 4.527 0.000 0.000 0.298 394 F C 2.149 177.958 175.800 0.014 0.000 1.104 394 F CA 1.036 59.038 58.000 0.003 0.000 1.232 394 F CB -0.934 38.096 39.000 0.051 0.000 0.987 394 F HN 0.145 nan 8.300 nan 0.000 0.475 395 N N -0.021 118.817 118.700 0.229 0.000 2.106 395 N HA -0.164 4.576 4.740 0.000 0.000 0.188 395 N C 1.938 177.499 175.510 0.084 0.000 1.029 395 N CA 0.535 53.664 53.050 0.131 0.000 0.848 395 N CB -0.127 38.416 38.487 0.093 0.000 1.007 395 N HN 0.056 nan 8.380 nan 0.000 0.423 396 L N 1.296 122.564 121.223 0.076 0.000 2.081 396 L HA -0.140 4.200 4.340 0.000 0.000 0.212 396 L C 2.342 179.236 176.870 0.040 0.000 1.080 396 L CA 1.683 56.553 54.840 0.049 0.000 0.754 396 L CB -0.839 41.247 42.059 0.045 0.000 0.893 396 L HN 0.270 nan 8.230 nan 0.000 0.433 397 S N -1.826 113.900 115.700 0.043 0.000 2.548 397 S HA 0.038 4.508 4.470 0.000 0.000 0.215 397 S C 0.768 175.374 174.600 0.011 0.000 0.976 397 S CA -0.386 57.822 58.200 0.013 0.000 0.908 397 S CB -0.017 63.174 63.200 -0.015 0.000 0.781 397 S HN 0.419 nan 8.310 nan 0.000 0.519 398 R N 0.485 121.002 120.500 0.028 0.000 3.531 398 R HA -0.113 4.227 4.340 0.000 0.000 0.280 398 R C 0.317 176.611 176.300 -0.011 0.000 1.130 398 R CA 0.757 56.872 56.100 0.026 0.000 0.757 398 R CB -3.070 27.251 30.300 0.036 0.000 1.218 398 R HN 0.741 nan 8.270 nan 0.000 0.454 399 A N -0.020 122.771 122.820 -0.048 0.000 2.561 399 A HA 0.255 4.575 4.320 0.000 0.000 0.234 399 A C 1.453 178.973 177.584 -0.106 0.000 1.055 399 A CA 0.605 52.551 52.037 -0.152 0.000 0.756 399 A CB 0.636 19.419 19.000 -0.361 0.000 0.986 399 A HN 0.148 nan 8.150 nan 0.000 0.505 400 V N 1.119 120.952 119.914 -0.135 0.000 3.572 400 V HA 0.509 4.629 4.120 0.000 0.000 0.260 400 V C 0.842 176.877 176.094 -0.098 0.000 1.324 400 V CA 1.491 63.733 62.300 -0.096 0.000 1.068 400 V CB 0.171 31.925 31.823 -0.114 0.000 0.837 400 V HN 1.366 nan 8.190 nan 0.000 0.450 401 A N -0.285 122.445 122.820 -0.149 0.000 2.610 401 A HA 0.787 5.107 4.320 0.000 0.000 0.291 401 A C -1.767 175.682 177.584 -0.225 0.000 1.086 401 A CA -0.347 51.609 52.037 -0.134 0.000 0.677 401 A CB 1.822 20.774 19.000 -0.081 0.000 1.278 401 A HN 0.139 nan 8.150 nan 0.000 0.414 402 I N 1.216 121.666 120.570 -0.200 0.000 2.582 402 I HA 0.596 4.766 4.170 0.000 0.000 0.292 402 I C -1.681 174.361 176.117 -0.126 0.000 1.066 402 I CA -0.341 60.790 61.300 -0.283 0.000 1.053 402 I CB 1.794 39.470 38.000 -0.540 0.000 1.241 402 I HN 0.956 nan 8.210 nan 0.000 0.421 406 S N 1.385 117.027 115.700 -0.095 0.000 2.435 406 S HA -0.362 4.108 4.470 0.000 0.000 0.250 406 S C 2.106 176.517 174.600 -0.315 0.000 1.065 406 S CA 2.324 60.488 58.200 -0.061 0.000 1.243 406 S CB -0.757 62.541 63.200 0.164 0.000 1.158 406 S HN 0.479 nan 8.310 nan 0.000 0.430 407 A N 0.714 123.323 122.820 -0.351 0.000 1.948 407 A HA -0.178 4.142 4.320 0.000 0.000 0.220 407 A C 2.329 179.634 177.584 -0.466 0.000 1.177 407 A CA 2.384 54.058 52.037 -0.605 0.000 0.636 407 A CB -1.413 17.431 19.000 -0.261 0.000 0.815 407 A HN 0.597 nan 8.150 nan 0.000 0.449 408 T N 0.363 114.731 114.554 -0.309 0.000 2.701 408 T HA -0.085 4.265 4.350 0.000 0.000 0.263 408 T C 1.817 176.357 174.700 -0.266 0.000 1.040 408 T CA 1.333 63.280 62.100 -0.256 0.000 1.147 408 T CB -0.287 68.451 68.868 -0.217 0.000 0.865 408 T HN 0.304 nan 8.240 nan 0.000 0.426 409 I N 1.988 122.381 120.570 -0.296 0.000 2.163 409 I HA -0.170 4.000 4.170 0.000 0.000 0.243 409 I C 2.959 179.031 176.117 -0.075 0.000 1.085 409 I CA 1.379 62.524 61.300 -0.259 0.000 1.347 409 I CB -1.636 36.219 38.000 -0.242 0.000 1.044 409 I HN 0.208 nan 8.210 nan 0.000 0.408 410 A N 0.749 123.379 122.820 -0.317 0.000 1.902 410 A HA -0.128 4.192 4.320 0.000 0.000 0.217 410 A C 2.555 179.692 177.584 -0.744 0.000 1.181 410 A CA 2.115 53.738 52.037 -0.689 0.000 0.623 410 A CB -0.807 17.610 19.000 -0.972 0.000 0.818 410 A HN 0.432 nan 8.150 nan 0.000 0.443 411 A N -1.373 121.164 122.820 -0.472 0.000 1.930 411 A HA -0.145 4.175 4.320 0.000 0.000 0.217 411 A C 2.125 179.626 177.584 -0.138 0.000 1.175 411 A CA 1.540 53.390 52.037 -0.312 0.000 0.627 411 A CB -0.408 18.436 19.000 -0.260 0.000 0.815 411 A HN 0.498 nan 8.150 nan 0.000 0.443 412 Q N -0.489 119.285 119.800 -0.044 0.000 2.119 412 Q HA -0.113 4.227 4.340 0.000 0.000 0.201 412 Q C 2.236 178.451 176.000 0.359 0.000 0.972 412 Q CA 1.501 57.391 55.803 0.144 0.000 0.847 412 Q CB -0.863 28.066 28.738 0.318 0.000 0.903 412 Q HN 0.652 nan 8.270 nan 0.000 0.433 413 G N -0.124 108.934 108.800 0.430 0.000 2.440 413 G HA2 -0.311 3.649 3.960 0.000 0.000 0.218 413 G HA3 -0.311 3.649 3.960 0.000 0.000 0.218 413 G C 1.392 176.416 174.900 0.205 0.000 1.154 413 G CA 0.881 46.176 45.100 0.325 0.000 0.767 413 G HN 0.413 nan 8.290 nan 0.000 0.552 414 Y N 1.440 121.691 120.300 -0.082 0.000 2.145 414 Y HA -0.084 4.466 4.550 -0.000 0.000 0.286 414 Y C 3.062 178.924 175.900 -0.065 0.000 1.145 414 Y CA 1.939 60.050 58.100 0.017 0.000 1.148 414 Y CB -0.107 38.301 38.460 -0.087 0.000 0.981 414 Y HN 0.025 nan 8.280 nan 0.000 0.507 415 R N -0.873 119.609 120.500 -0.029 0.000 2.096 415 R HA -0.159 4.181 4.340 0.000 0.000 0.235 415 R C 1.249 177.304 176.300 -0.408 0.000 1.127 415 R CA 1.611 57.516 56.100 -0.324 0.000 0.968 415 R CB -0.527 29.396 30.300 -0.628 0.000 0.861 415 R HN 0.355 nan 8.270 nan 0.000 0.440 416 F N 0.159 120.130 119.950 0.035 0.000 2.641 416 F HA 0.247 4.774 4.527 -0.000 0.000 0.302 416 F C 0.143 175.823 175.800 -0.199 0.000 1.098 416 F CA -0.598 57.379 58.000 -0.039 0.000 1.318 416 F CB 0.090 39.169 39.000 0.133 0.000 1.035 416 F HN -0.217 nan 8.300 nan 0.000 0.551 417 R N -0.149 120.319 120.500 -0.054 0.000 3.267 417 R HA -0.124 4.216 4.340 0.000 0.000 0.254 417 R C -1.472 174.747 176.300 -0.136 0.000 0.993 417 R CA 0.054 56.096 56.100 -0.098 0.000 0.670 417 R CB -2.466 27.764 30.300 -0.116 0.000 1.125 417 R HN 0.059 nan 8.270 nan 0.000 0.434 418 V N 0.950 120.752 119.914 -0.186 0.000 2.409 418 V HA 0.369 4.489 4.120 0.000 0.000 0.290 418 V C -1.952 173.929 176.094 -0.356 0.000 1.017 418 V CA -2.170 59.873 62.300 -0.428 0.000 0.841 418 V CB 2.290 33.535 31.823 -0.962 0.000 1.003 418 V HN 0.043 nan 8.190 nan 0.000 0.426 419 P HA 0.074 nan 4.420 nan 0.000 0.264 419 P C -1.312 175.829 177.300 -0.264 0.000 1.179 419 P CA 0.568 63.446 63.100 -0.369 0.000 0.763 419 P CB 0.059 31.522 31.700 -0.396 0.000 0.806 420 Y N 0.283 120.556 120.300 -0.046 0.000 2.615 420 Y HA 0.894 5.444 4.550 0.000 0.000 0.341 420 Y C -0.220 175.787 175.900 0.178 0.000 1.089 420 Y CA -1.421 56.750 58.100 0.119 0.000 1.049 420 Y CB 1.018 39.622 38.460 0.240 0.000 1.296 420 Y HN 0.598 nan 8.280 nan 0.000 0.470 421 G N -0.232 108.819 108.800 0.419 0.000 2.601 421 G HA2 0.546 4.506 3.960 0.000 0.000 0.291 421 G HA3 0.546 4.506 3.960 0.000 0.000 0.291 421 G C -1.971 173.134 174.900 0.342 0.000 1.456 421 G CA -1.051 44.245 45.100 0.325 0.000 0.804 421 G HN 0.697 nan 8.290 nan 0.000 0.499 422 T N 0.521 115.256 114.554 0.303 0.000 2.937 422 T HA 0.517 4.867 4.350 0.000 0.000 0.297 422 T C -1.266 173.545 174.700 0.186 0.000 0.991 422 T CA -0.293 61.962 62.100 0.259 0.000 0.990 422 T CB 1.477 70.551 68.868 0.343 0.000 0.991 422 T HN 0.601 nan 8.240 nan 0.000 0.440 423 L N 5.141 126.467 121.223 0.171 0.000 2.388 423 L HA 0.604 4.944 4.340 0.000 0.000 0.267 423 L C -1.207 175.848 176.870 0.308 0.000 0.995 423 L CA -0.441 54.510 54.840 0.185 0.000 0.864 423 L CB 0.436 42.578 42.059 0.137 0.000 1.216 423 L HN 0.585 nan 8.230 nan 0.000 0.430 424 L N 3.222 124.590 121.223 0.241 0.000 2.387 424 L HA 0.585 4.925 4.340 0.000 0.000 0.266 424 L C -0.405 176.565 176.870 0.167 0.000 1.059 424 L CA -0.767 54.220 54.840 0.246 0.000 0.801 424 L CB 1.773 43.910 42.059 0.131 0.000 1.223 424 L HN 0.616 nan 8.230 nan 0.000 0.456 425 C N 1.437 120.795 119.300 0.097 0.000 2.396 425 C HA 0.505 4.965 4.460 0.000 0.000 0.321 425 C C 0.081 175.080 174.990 0.014 0.000 1.233 425 C CA -0.622 58.403 59.018 0.010 0.000 1.440 425 C CB 0.860 28.543 27.740 -0.096 0.000 2.110 425 C HN 0.497 nan 8.230 nan 0.000 0.473 426 V N 7.169 127.052 119.914 -0.051 0.000 2.434 426 V HA 0.102 4.222 4.120 0.000 0.000 0.281 426 V C 1.411 177.411 176.094 -0.157 0.000 1.005 426 V CA 1.188 63.439 62.300 -0.083 0.000 1.089 426 V CB 0.563 32.339 31.823 -0.077 0.000 0.978 426 V HN 1.057 nan 8.190 nan 0.000 0.474 427 S N 2.063 117.570 115.700 -0.322 0.000 2.535 427 S HA 0.148 4.618 4.470 0.000 0.000 0.214 427 S C 0.324 174.771 174.600 -0.255 0.000 0.980 427 S CA 0.145 57.990 58.200 -0.592 0.000 0.907 427 S CB -0.015 62.462 63.200 -1.205 0.000 0.790 427 S HN 0.934 nan 8.310 nan 0.000 0.510 428 D N -0.190 120.129 120.400 -0.135 0.000 2.764 428 D HA 0.185 4.825 4.640 0.000 0.000 0.293 428 D C -1.883 174.417 176.300 -0.000 0.000 1.287 428 D CA -0.654 53.312 54.000 -0.056 0.000 0.768 428 D CB 0.636 41.398 40.800 -0.064 0.000 1.288 428 D HN 0.090 nan 8.370 nan 0.000 0.426 429 K N 0.750 121.168 120.400 0.030 0.000 2.646 429 K HA 0.348 4.668 4.320 0.000 0.000 0.210 429 K C -2.191 174.473 176.600 0.108 0.000 1.020 429 K CA -1.567 54.775 56.287 0.092 0.000 1.040 429 K CB 2.320 34.868 32.500 0.079 0.000 1.253 429 K HN 0.040 nan 8.250 nan 0.000 0.532 430 P HA -0.176 nan 4.420 nan 0.000 0.216 430 P C 0.741 178.006 177.300 -0.059 0.000 1.153 430 P CA 0.881 64.001 63.100 0.035 0.000 0.858 430 P CB 0.278 32.077 31.700 0.163 0.000 0.789 431 L N -2.506 118.694 121.223 -0.037 0.000 2.599 431 L HA -0.002 4.338 4.340 0.000 0.000 0.230 431 L C 0.428 176.939 176.870 -0.598 0.000 1.141 431 L CA 1.352 55.989 54.840 -0.339 0.000 0.877 431 L CB -1.518 40.319 42.059 -0.370 0.000 1.009 431 L HN 0.111 nan 8.230 nan 0.000 0.447 432 H N -1.801 117.240 119.070 -0.048 0.000 2.676 432 H HA 0.479 5.035 4.556 0.000 0.000 0.238 432 H C 1.363 176.669 175.328 -0.037 0.000 1.276 432 H CA 0.001 56.027 56.048 -0.037 0.000 0.983 432 H CB 0.255 30.002 29.762 -0.025 0.000 2.000 432 H HN 0.060 nan 8.280 nan 0.000 0.584 433 G N 0.814 109.614 108.800 -0.001 0.000 2.175 433 G HA2 -0.343 3.617 3.960 0.000 0.000 0.265 433 G HA3 -0.343 3.617 3.960 0.000 0.000 0.265 433 G C 0.373 175.273 174.900 0.000 0.000 0.979 433 G CA 0.369 45.464 45.100 -0.008 0.000 0.663 433 G HN 0.545 nan 8.290 nan 0.000 0.533 434 E N 0.149 120.358 120.200 0.014 0.000 3.312 434 E HA 0.344 4.694 4.350 0.000 0.000 0.215 434 E C 0.323 176.918 176.600 -0.008 0.000 1.160 434 E CA -0.488 55.916 56.400 0.007 0.000 1.267 434 E CB 0.338 30.049 29.700 0.018 0.000 1.361 434 E HN 0.492 nan 8.360 nan 0.000 0.433 435 I N 2.549 123.101 120.570 -0.029 0.000 2.379 435 I HA 0.120 4.290 4.170 0.000 0.000 0.290 435 I C 0.291 176.380 176.117 -0.047 0.000 1.063 435 I CA 0.074 61.346 61.300 -0.047 0.000 1.351 435 I CB 0.219 38.173 38.000 -0.078 0.000 1.410 435 I HN -0.098 nan 8.210 nan 0.000 0.505 436 K N 7.613 127.980 120.400 -0.055 0.000 2.385 436 K HA 0.684 5.004 4.320 0.000 0.000 0.248 436 K C -0.900 175.637 176.600 -0.105 0.000 0.955 436 K CA -0.770 55.478 56.287 -0.065 0.000 0.816 436 K CB 2.838 35.306 32.500 -0.053 0.000 1.250 436 K HN 0.462 nan 8.250 nan 0.000 0.434 437 L N 2.023 123.182 121.223 -0.107 0.000 2.342 437 L HA 0.427 4.767 4.340 0.000 0.000 0.271 437 L C -2.315 174.437 176.870 -0.196 0.000 1.008 437 L CA -2.429 52.325 54.840 -0.143 0.000 0.818 437 L CB 1.899 43.904 42.059 -0.089 0.000 1.296 437 L HN 0.202 nan 8.230 nan 0.000 0.427 438 P HA 0.059 nan 4.420 nan 0.000 0.260 438 P C 0.706 177.897 177.300 -0.182 0.000 1.185 438 P CA 0.901 63.721 63.100 -0.466 0.000 0.763 438 P CB 0.600 31.988 31.700 -0.519 0.000 0.776 439 G N 2.057 110.816 108.800 -0.068 0.000 2.279 439 G HA2 -0.228 3.732 3.960 0.000 0.000 0.223 439 G HA3 -0.228 3.732 3.960 0.000 0.000 0.223 439 G C 0.303 175.230 174.900 0.045 0.000 1.015 439 G CA -0.380 44.791 45.100 0.117 0.000 0.621 439 G HN 0.542 nan 8.290 nan 0.000 0.506 440 Q N 0.519 120.316 119.800 -0.005 0.000 2.535 440 Q HA 0.559 4.899 4.340 0.000 0.000 0.228 440 Q C 0.745 176.749 176.000 0.006 0.000 1.062 440 Q CA 0.088 55.887 55.803 -0.007 0.000 0.967 440 Q CB 0.627 29.349 28.738 -0.026 0.000 1.273 440 Q HN 0.831 nan 8.270 nan 0.000 0.554 441 A N 2.553 125.373 122.820 -0.001 0.000 2.444 441 A HA 0.100 4.420 4.320 0.000 0.000 0.287 441 A C -0.228 177.358 177.584 0.003 0.000 1.195 441 A CA -0.036 51.998 52.037 -0.005 0.000 0.858 441 A CB -0.382 18.608 19.000 -0.016 0.000 1.117 441 A HN 0.538 nan 8.150 nan 0.000 0.521 442 N N 2.271 120.981 118.700 0.016 0.000 2.664 442 N HA 0.142 4.882 4.740 0.000 0.000 0.257 442 N C 0.760 176.269 175.510 -0.002 0.000 1.108 442 N CA -0.486 52.593 53.050 0.048 0.000 0.822 442 N CB 0.810 39.369 38.487 0.120 0.000 1.199 442 N HN 0.694 nan 8.380 nan 0.000 0.529 443 R N 2.022 122.460 120.500 -0.104 0.000 2.096 443 R HA -0.094 4.246 4.340 0.000 0.000 0.240 443 R C 0.700 176.751 176.300 -0.415 0.000 1.139 443 R CA 2.092 57.992 56.100 -0.335 0.000 0.952 443 R CB -0.115 29.848 30.300 -0.562 0.000 0.854 443 R HN 0.433 nan 8.270 nan 0.000 0.436 444 F N -1.527 118.435 119.950 0.020 0.000 2.615 444 F HA 0.013 4.540 4.527 -0.000 0.000 0.297 444 F C 1.780 177.614 175.800 0.057 0.000 1.124 444 F CA 0.298 58.309 58.000 0.018 0.000 1.451 444 F CB -0.121 38.882 39.000 0.005 0.000 1.103 444 F HN 0.125 nan 8.300 nan 0.000 0.569 445 Y N 1.133 121.485 120.300 0.087 0.000 2.301 445 Y HA 0.020 4.570 4.550 -0.000 0.000 0.295 445 Y C 2.163 178.092 175.900 0.047 0.000 1.119 445 Y CA 1.027 59.161 58.100 0.057 0.000 1.162 445 Y CB -0.397 38.081 38.460 0.030 0.000 1.046 445 Y HN -0.124 nan 8.280 nan 0.000 0.538 446 E N 0.106 120.163 120.200 -0.238 0.000 2.160 446 E HA -0.146 4.204 4.350 0.000 0.000 0.195 446 E C 2.264 178.721 176.600 -0.237 0.000 0.991 446 E CA 1.202 57.424 56.400 -0.297 0.000 0.810 446 E CB -0.710 28.905 29.700 -0.140 0.000 0.742 446 E HN 0.609 nan 8.360 nan 0.000 0.466 447 G N 0.454 109.161 108.800 -0.155 0.000 2.598 447 G HA2 -0.025 3.935 3.960 0.000 0.000 0.215 447 G HA3 -0.025 3.935 3.960 0.000 0.000 0.215 447 G C 1.475 176.341 174.900 -0.057 0.000 1.131 447 G CA 0.696 45.734 45.100 -0.104 0.000 0.785 447 G HN 0.332 nan 8.290 nan 0.000 0.539 448 A N 0.153 122.934 122.820 -0.066 0.000 2.169 448 A HA 0.384 4.704 4.320 0.000 0.000 0.210 448 A C 2.137 179.750 177.584 0.049 0.000 1.168 448 A CA -0.066 51.989 52.037 0.031 0.000 0.813 448 A CB -0.017 19.027 19.000 0.073 0.000 0.861 448 A HN 0.288 nan 8.150 nan 0.000 0.481 449 I N -0.352 120.123 120.570 -0.158 0.000 2.113 449 I HA -0.317 3.853 4.170 0.000 0.000 0.242 449 I C 2.805 178.883 176.117 -0.066 0.000 1.064 449 I CA 1.814 62.978 61.300 -0.227 0.000 1.320 449 I CB -0.342 37.321 38.000 -0.563 0.000 1.028 449 I HN 0.395 nan 8.210 nan 0.000 0.406 450 S N -0.021 115.633 115.700 -0.078 0.000 2.359 450 S HA -0.285 4.185 4.470 0.000 0.000 0.224 450 S C 2.040 176.653 174.600 0.021 0.000 1.035 450 S CA 2.019 60.197 58.200 -0.038 0.000 1.018 450 S CB -0.291 62.883 63.200 -0.042 0.000 0.876 450 S HN 0.475 nan 8.310 nan 0.000 0.448 451 E N -0.367 119.881 120.200 0.078 0.000 2.077 451 E HA -0.233 4.117 4.350 0.000 0.000 0.193 451 E C 1.997 178.686 176.600 0.147 0.000 0.989 451 E CA 1.227 57.692 56.400 0.109 0.000 0.800 451 E CB -0.404 29.402 29.700 0.177 0.000 0.746 451 E HN 0.800 nan 8.360 nan 0.000 0.452 452 H N -0.199 118.956 119.070 0.142 0.000 2.289 452 H HA -0.185 4.371 4.556 -0.000 0.000 0.296 452 H C 2.395 177.766 175.328 0.071 0.000 1.091 452 H CA 1.375 57.507 56.048 0.141 0.000 1.274 452 H CB 0.065 30.086 29.762 0.431 0.000 1.364 452 H HN 0.218 nan 8.280 nan 0.000 0.490 453 L N 1.106 122.407 121.223 0.131 0.000 2.046 453 L HA -0.199 4.141 4.340 0.000 0.000 0.208 453 L C 2.309 179.090 176.870 -0.149 0.000 1.077 453 L CA 1.487 56.314 54.840 -0.021 0.000 0.747 453 L CB -0.573 41.510 42.059 0.040 0.000 0.896 453 L HN 0.320 nan 8.230 nan 0.000 0.432 454 Q N -0.387 119.322 119.800 -0.151 0.000 2.170 454 Q HA -0.131 4.209 4.340 0.000 0.000 0.203 454 Q C 2.352 178.253 176.000 -0.164 0.000 0.976 454 Q CA 1.819 57.488 55.803 -0.224 0.000 0.858 454 Q CB -0.289 28.352 28.738 -0.161 0.000 0.907 454 Q HN 0.617 nan 8.270 nan 0.000 0.433 455 I N -0.164 120.334 120.570 -0.120 0.000 2.315 455 I HA -0.185 3.985 4.170 0.000 0.000 0.248 455 I C 2.245 178.295 176.117 -0.113 0.000 1.117 455 I CA 1.116 62.341 61.300 -0.125 0.000 1.404 455 I CB -0.546 37.346 38.000 -0.180 0.000 1.071 455 I HN 0.199 nan 8.210 nan 0.000 0.419 456 G N 1.296 110.018 108.800 -0.129 0.000 2.421 456 G HA2 -0.197 3.763 3.960 0.000 0.000 0.216 456 G HA3 -0.197 3.763 3.960 0.000 0.000 0.216 456 G C 1.687 176.525 174.900 -0.104 0.000 1.171 456 G CA 0.605 45.636 45.100 -0.116 0.000 0.775 456 G HN 0.303 nan 8.290 nan 0.000 0.543 457 I N 0.215 120.687 120.570 -0.163 0.000 2.226 457 I HA -0.145 4.025 4.170 0.000 0.000 0.245 457 I C 2.808 178.862 176.117 -0.104 0.000 1.100 457 I CA 1.216 62.410 61.300 -0.176 0.000 1.374 457 I CB -0.135 37.607 38.000 -0.431 0.000 1.057 457 I HN 0.081 nan 8.210 nan 0.000 0.413 458 R N 1.543 121.981 120.500 -0.103 0.000 2.115 458 R HA -0.042 4.298 4.340 0.000 0.000 0.226 458 R C 2.175 178.450 176.300 -0.041 0.000 1.100 458 R CA 1.575 57.641 56.100 -0.057 0.000 0.980 458 R CB -0.587 29.679 30.300 -0.055 0.000 0.875 458 R HN 0.331 nan 8.270 nan 0.000 0.445 459 A N 0.503 123.299 122.820 -0.040 0.000 1.902 459 A HA -0.097 4.223 4.320 0.000 0.000 0.217 459 A C 2.249 179.828 177.584 -0.009 0.000 1.181 459 A CA 1.546 53.576 52.037 -0.012 0.000 0.623 459 A CB -0.573 18.428 19.000 0.002 0.000 0.818 459 A HN 0.358 nan 8.150 nan 0.000 0.443 460 I N -0.184 120.372 120.570 -0.024 0.000 2.179 460 I HA -0.257 3.913 4.170 0.000 0.000 0.242 460 I C 1.960 177.971 176.117 -0.177 0.000 1.088 460 I CA 1.604 62.865 61.300 -0.064 0.000 1.357 460 I CB -0.512 37.461 38.000 -0.045 0.000 1.051 460 I HN 0.259 nan 8.210 nan 0.000 0.409 461 D N 0.904 121.237 120.400 -0.112 0.000 2.104 461 D HA -0.169 4.471 4.640 0.000 0.000 0.194 461 D C 2.318 178.571 176.300 -0.079 0.000 0.994 461 D CA 1.293 55.233 54.000 -0.100 0.000 0.830 461 D CB -0.349 40.437 40.800 -0.023 0.000 0.959 461 D HN 0.275 nan 8.370 nan 0.000 0.452 462 L N 0.037 121.236 121.223 -0.039 0.000 2.083 462 L HA -0.142 4.198 4.340 0.000 0.000 0.209 462 L C 2.502 179.374 176.870 0.004 0.000 1.083 462 L CA 0.662 55.496 54.840 -0.010 0.000 0.752 462 L CB -0.305 41.757 42.059 0.006 0.000 0.899 462 L HN 0.066 nan 8.230 nan 0.000 0.433 463 L N -0.827 120.400 121.223 0.007 0.000 2.109 463 L HA -0.152 4.188 4.340 0.000 0.000 0.207 463 L C 2.798 179.724 176.870 0.093 0.000 1.086 463 L CA 0.879 55.763 54.840 0.072 0.000 0.760 463 L CB -0.472 41.668 42.059 0.134 0.000 0.910 463 L HN 0.219 nan 8.230 nan 0.000 0.437 464 R N 0.456 120.910 120.500 -0.076 0.000 2.096 464 R HA -0.174 4.166 4.340 0.000 0.000 0.235 464 R C 2.248 178.561 176.300 0.022 0.000 1.127 464 R CA 1.394 57.425 56.100 -0.114 0.000 0.968 464 R CB -0.144 29.848 30.300 -0.513 0.000 0.861 464 R HN 0.352 nan 8.270 nan 0.000 0.440 465 A N 0.952 123.770 122.820 -0.002 0.000 1.929 465 A HA -0.094 4.226 4.320 0.000 0.000 0.216 465 A C 1.733 179.347 177.584 0.049 0.000 1.176 465 A CA 1.021 53.070 52.037 0.019 0.000 0.628 465 A CB -0.263 18.740 19.000 0.005 0.000 0.816 465 A HN 0.289 nan 8.150 nan 0.000 0.444 466 E N -0.249 119.988 120.200 0.063 0.000 2.396 466 E HA -0.023 4.327 4.350 0.000 0.000 0.200 466 E C 1.616 178.273 176.600 0.095 0.000 1.023 466 E CA 0.697 57.141 56.400 0.074 0.000 0.857 466 E CB -0.719 29.030 29.700 0.081 0.000 0.775 466 E HN 0.666 nan 8.360 nan 0.000 0.525 467 G N 1.856 110.726 108.800 0.116 0.000 2.634 467 G HA2 -0.437 3.523 3.960 0.000 0.000 0.318 467 G HA3 -0.437 3.523 3.960 0.000 0.000 0.318 467 G C 0.730 175.725 174.900 0.157 0.000 1.207 467 G CA 0.817 45.994 45.100 0.127 0.000 0.987 467 G HN 0.336 nan 8.290 nan 0.000 0.547 468 D N 0.459 120.938 120.400 0.132 0.000 2.323 468 D HA 0.199 4.839 4.640 0.000 0.000 0.209 468 D C 2.528 178.925 176.300 0.161 0.000 0.973 468 D CA 0.632 54.730 54.000 0.163 0.000 0.874 468 D CB -0.031 40.830 40.800 0.102 0.000 0.930 468 D HN 0.335 nan 8.370 nan 0.000 0.521 469 R N 0.265 120.832 120.500 0.112 0.000 2.139 469 R HA -0.109 4.231 4.340 0.000 0.000 0.243 469 R C 1.880 178.250 176.300 0.118 0.000 1.145 469 R CA 0.379 56.532 56.100 0.088 0.000 0.976 469 R CB -0.564 29.773 30.300 0.062 0.000 0.866 469 R HN 0.170 nan 8.270 nan 0.000 0.449 470 L N 0.218 121.541 121.223 0.166 0.000 1.991 470 L HA -0.206 4.134 4.340 0.000 0.000 0.221 470 L C 0.042 176.980 176.870 0.114 0.000 1.079 470 L CA 1.906 56.840 54.840 0.156 0.000 0.778 470 L CB -0.658 41.549 42.059 0.247 0.000 0.893 470 L HN 0.208 nan 8.230 nan 0.000 0.437 471 H N -0.376 118.752 119.070 0.097 0.000 2.722 471 H HA 0.474 5.030 4.556 -0.000 0.000 0.328 471 H C 0.488 175.861 175.328 0.074 0.000 1.067 471 H CA 0.183 56.296 56.048 0.108 0.000 1.447 471 H CB 0.578 30.494 29.762 0.257 0.000 1.469 471 H HN 0.462 nan 8.280 nan 0.000 0.544 472 S N 2.064 117.827 115.700 0.105 0.000 2.810 472 S HA 0.468 4.938 4.470 0.000 0.000 0.315 472 S C 0.778 175.402 174.600 0.040 0.000 1.138 472 S CA -1.147 57.083 58.200 0.050 0.000 0.889 472 S CB 1.911 65.115 63.200 0.007 0.000 1.236 472 S HN 0.647 nan 8.310 nan 0.000 0.548 473 R N 0.286 120.790 120.500 0.007 0.000 2.310 473 R HA 0.211 4.551 4.340 0.000 0.000 0.202 473 R C 1.336 177.626 176.300 -0.018 0.000 0.933 473 R CA 0.064 56.159 56.100 -0.009 0.000 1.054 473 R CB -0.166 30.115 30.300 -0.031 0.000 0.985 473 R HN 0.599 nan 8.270 nan 0.000 0.489 474 K N 0.561 120.956 120.400 -0.009 0.000 2.360 474 K HA -0.098 4.222 4.320 0.000 0.000 0.201 474 K C 1.286 177.880 176.600 -0.009 0.000 1.046 474 K CA 0.946 57.235 56.287 0.004 0.000 0.940 474 K CB 0.096 32.606 32.500 0.016 0.000 0.748 474 K HN 0.243 nan 8.250 nan 0.000 0.465 475 L N 0.199 121.399 121.223 -0.039 0.000 2.664 475 L HA 0.122 4.462 4.340 0.000 0.000 0.233 475 L C 0.436 177.241 176.870 -0.108 0.000 1.113 475 L CA -0.254 54.520 54.840 -0.109 0.000 0.896 475 L CB 0.177 42.185 42.059 -0.084 0.000 1.163 475 L HN 0.012 nan 8.230 nan 0.000 0.497 476 R N 1.056 121.524 120.500 -0.053 0.000 2.590 476 R HA 0.155 4.495 4.340 0.000 0.000 0.274 476 R C 0.479 176.747 176.300 -0.054 0.000 1.061 476 R CA 0.162 56.240 56.100 -0.037 0.000 1.081 476 R CB 0.629 30.904 30.300 -0.042 0.000 0.984 476 R HN 0.093 nan 8.270 nan 0.000 0.448 477 T N -1.422 113.130 114.554 -0.003 0.000 2.910 477 T HA 0.260 4.610 4.350 0.000 0.000 0.279 477 T C 0.976 175.727 174.700 0.086 0.000 0.989 477 T CA -0.740 61.410 62.100 0.083 0.000 0.968 477 T CB 0.457 69.395 68.868 0.116 0.000 1.135 477 T HN 0.334 nan 8.240 nan 0.000 0.562 478 F N 1.633 121.598 119.950 0.025 0.000 2.186 478 F HA 0.056 4.583 4.527 -0.000 0.000 0.299 478 F C 1.935 177.769 175.800 0.056 0.000 1.090 478 F CA 1.086 59.111 58.000 0.042 0.000 1.307 478 F CB -0.770 38.257 39.000 0.045 0.000 1.019 478 F HN 0.638 nan 8.300 nan 0.000 0.489 479 N N -0.137 118.710 118.700 0.246 0.000 2.378 479 N HA 0.045 4.785 4.740 0.000 0.000 0.243 479 N C -0.293 175.273 175.510 0.094 0.000 1.137 479 N CA -0.146 53.005 53.050 0.168 0.000 0.862 479 N CB -0.564 38.010 38.487 0.145 0.000 1.116 479 N HN 0.006 nan 8.380 nan 0.000 0.499 480 E N 1.751 121.988 120.200 0.063 0.000 2.558 480 E HA 0.104 4.454 4.350 0.000 0.000 0.255 480 E C -2.182 174.382 176.600 -0.059 0.000 0.968 480 E CA -1.370 55.035 56.400 0.007 0.000 0.939 480 E CB 0.284 29.988 29.700 0.008 0.000 0.921 480 E HN 0.277 nan 8.360 nan 0.000 0.477 481 P HA 0.078 nan 4.420 nan 0.000 0.272 481 P C -2.182 174.965 177.300 -0.254 0.000 1.223 481 P CA -1.015 61.944 63.100 -0.236 0.000 0.784 481 P CB 0.506 31.937 31.700 -0.447 0.000 0.923 482 P HA -0.118 nan 4.420 nan 0.000 0.215 482 P C 0.153 177.390 177.300 -0.105 0.000 1.157 482 P CA 1.252 64.077 63.100 -0.459 0.000 0.868 482 P CB -0.110 31.091 31.700 -0.831 0.000 0.788 483 F N 0.112 119.890 119.950 -0.286 0.000 2.529 483 F HA 0.141 4.668 4.527 -0.000 0.000 0.365 483 F C 1.678 177.482 175.800 0.007 0.000 1.102 483 F CA -1.162 56.743 58.000 -0.157 0.000 1.271 483 F CB -0.643 38.313 39.000 -0.073 0.000 1.120 483 F HN -0.182 nan 8.300 nan 0.000 0.579 484 R N 0.000 120.581 120.500 0.135 0.000 2.786 484 R HA 0.000 4.340 4.340 0.000 0.000 0.208 484 R CA 0.000 56.153 56.100 0.088 0.000 0.921 484 R CB 0.000 30.001 30.300 -0.499 0.000 0.687 484 R HN 0.000 nan 8.270 nan 0.000 0.535