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 1t8w_1_E DATA FIRST_RESID 8 DATA SEQUENCE LTPAQALDKL DALYEQSVVA LRNAIGNYIT SGELPDENAR KQGLFVYPSL DATA SEQUENCE TVTWDGSTTN PPKTRAFGRF THAGSYTTTI TRPTLFRSYL NEQLTLLYQD DATA SEQUENCE YGAHISVQPS QHEIPYPYVI DGSELTLDRS XSAGLTRYFP TTELXXXXXX 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 0.000 176.826 176.870 -0.073 0.000 1.165 8 L CA 0.000 54.843 54.840 0.005 0.000 0.813 8 L CB 0.000 42.025 42.059 -0.057 0.000 0.961 9 T N 0.829 115.284 114.554 -0.165 0.000 2.948 9 T HA 0.714 5.064 4.350 -0.001 0.000 0.285 9 T C -2.313 172.150 174.700 -0.394 0.000 1.019 9 T CA -1.633 60.185 62.100 -0.470 0.000 1.013 9 T CB 1.941 70.622 68.868 -0.311 0.000 1.117 9 T HN 0.448 nan 8.240 nan 0.000 0.533 10 P HA -0.104 nan 4.420 nan 0.000 0.205 10 P C 1.776 178.986 177.300 -0.150 0.000 1.164 10 P CA 2.185 65.125 63.100 -0.267 0.000 0.938 10 P CB -0.528 31.032 31.700 -0.234 0.000 0.777 11 A N -0.817 121.933 122.820 -0.117 0.000 1.971 11 A HA -0.356 3.964 4.320 -0.001 0.000 0.222 11 A C 2.246 179.799 177.584 -0.051 0.000 1.182 11 A CA 2.277 54.275 52.037 -0.064 0.000 0.649 11 A CB -1.556 17.419 19.000 -0.043 0.000 0.818 11 A HN 0.301 nan 8.150 nan 0.000 0.458 12 Q N -1.064 118.696 119.800 -0.067 0.000 2.016 12 Q HA -0.037 4.303 4.340 -0.001 0.000 0.200 12 Q C 2.556 178.535 176.000 -0.034 0.000 0.978 12 Q CA 1.329 57.107 55.803 -0.042 0.000 0.833 12 Q CB -0.405 28.306 28.738 -0.045 0.000 0.895 12 Q HN 0.688 nan 8.270 nan 0.000 0.427 13 A N 1.090 123.876 122.820 -0.057 0.000 1.917 13 A HA -0.211 4.108 4.320 -0.001 0.000 0.219 13 A C 2.109 179.687 177.584 -0.009 0.000 1.182 13 A CA 1.349 53.365 52.037 -0.035 0.000 0.633 13 A CB -0.903 18.065 19.000 -0.053 0.000 0.819 13 A HN 0.308 nan 8.150 nan 0.000 0.448 14 L N -0.500 120.712 121.223 -0.018 0.000 2.012 14 L HA -0.239 4.100 4.340 -0.001 0.000 0.210 14 L C 2.203 179.086 176.870 0.022 0.000 1.073 14 L CA 1.743 56.584 54.840 0.002 0.000 0.748 14 L CB -0.778 41.276 42.059 -0.009 0.000 0.891 14 L HN 0.372 nan 8.230 nan 0.000 0.431 15 D N -0.129 120.280 120.400 0.015 0.000 2.144 15 D HA -0.197 4.442 4.640 -0.001 0.000 0.199 15 D C 2.111 178.435 176.300 0.040 0.000 0.984 15 D CA 1.163 55.179 54.000 0.027 0.000 0.834 15 D CB -0.025 40.786 40.800 0.017 0.000 0.955 15 D HN 0.281 nan 8.370 nan 0.000 0.465 16 K N 0.502 120.922 120.400 0.034 0.000 2.155 16 K HA -0.034 4.286 4.320 -0.001 0.000 0.203 16 K C 2.264 178.905 176.600 0.068 0.000 1.052 16 K CA 0.339 56.653 56.287 0.044 0.000 0.948 16 K CB 0.042 32.561 32.500 0.032 0.000 0.728 16 K HN 0.063 nan 8.250 nan 0.000 0.448 17 L N 0.840 122.104 121.223 0.068 0.000 2.027 17 L HA -0.199 4.141 4.340 -0.001 0.000 0.206 17 L C 2.146 179.098 176.870 0.136 0.000 1.074 17 L CA 1.200 56.097 54.840 0.095 0.000 0.745 17 L CB -0.475 41.625 42.059 0.069 0.000 0.898 17 L HN 0.241 nan 8.230 nan 0.000 0.433 18 D N 0.195 120.663 120.400 0.114 0.000 2.103 18 D HA -0.244 4.396 4.640 -0.001 0.000 0.190 18 D C 2.119 178.516 176.300 0.161 0.000 0.997 18 D CA 1.808 55.895 54.000 0.146 0.000 0.833 18 D CB -0.036 40.822 40.800 0.097 0.000 0.961 18 D HN 0.339 nan 8.370 nan 0.000 0.447 19 A N 1.151 124.036 122.820 0.108 0.000 1.849 19 A HA -0.202 4.117 4.320 -0.001 0.000 0.217 19 A C 2.551 180.196 177.584 0.102 0.000 1.202 19 A CA 1.425 53.515 52.037 0.087 0.000 0.629 19 A CB -1.139 17.899 19.000 0.063 0.000 0.834 19 A HN 0.260 nan 8.150 nan 0.000 0.447 20 L N -2.183 119.109 121.223 0.116 0.000 2.043 20 L HA -0.258 4.082 4.340 -0.001 0.000 0.212 20 L C 2.614 179.583 176.870 0.166 0.000 1.075 20 L CA 2.103 57.018 54.840 0.125 0.000 0.752 20 L CB -0.546 41.591 42.059 0.130 0.000 0.891 20 L HN 0.647 nan 8.230 nan 0.000 0.432 21 Y N 0.989 121.332 120.300 0.072 0.000 2.092 21 Y HA -0.256 4.293 4.550 -0.001 0.000 0.282 21 Y C 2.657 178.588 175.900 0.051 0.000 1.126 21 Y CA 1.669 59.813 58.100 0.073 0.000 1.111 21 Y CB -0.297 38.221 38.460 0.097 0.000 0.987 21 Y HN 0.154 nan 8.280 nan 0.000 0.489 22 E N 0.395 120.590 120.200 -0.009 0.000 2.114 22 E HA -0.349 4.000 4.350 -0.001 0.000 0.199 22 E C 2.149 178.689 176.600 -0.101 0.000 1.008 22 E CA 1.762 58.098 56.400 -0.106 0.000 0.810 22 E CB -0.686 29.019 29.700 0.008 0.000 0.739 22 E HN 0.679 nan 8.360 nan 0.000 0.456 23 Q N 0.568 120.353 119.800 -0.024 0.000 2.014 23 Q HA -0.153 4.187 4.340 -0.001 0.000 0.207 23 Q C 2.322 178.320 176.000 -0.004 0.000 0.993 23 Q CA 2.135 57.938 55.803 0.001 0.000 0.850 23 Q CB 0.020 28.778 28.738 0.033 0.000 0.916 23 Q HN 0.137 nan 8.270 nan 0.000 0.417 24 S N -0.264 115.429 115.700 -0.012 0.000 2.382 24 S HA -0.134 4.336 4.470 -0.001 0.000 0.228 24 S C 1.836 176.406 174.600 -0.051 0.000 1.027 24 S CA 1.086 59.301 58.200 0.025 0.000 0.991 24 S CB -0.294 62.926 63.200 0.034 0.000 0.823 24 S HN 0.448 nan 8.310 nan 0.000 0.469 25 V N 1.710 121.486 119.914 -0.230 0.000 2.307 25 V HA -0.103 4.016 4.120 -0.001 0.000 0.245 25 V C 2.034 178.040 176.094 -0.146 0.000 1.045 25 V CA 1.712 63.854 62.300 -0.262 0.000 1.024 25 V CB -0.552 31.006 31.823 -0.442 0.000 0.651 25 V HN 0.359 nan 8.190 nan 0.000 0.449 26 V N 1.049 120.897 119.914 -0.110 0.000 2.332 26 V HA -0.237 3.882 4.120 -0.001 0.000 0.248 26 V C 2.978 179.069 176.094 -0.005 0.000 1.055 26 V CA 2.312 64.580 62.300 -0.053 0.000 1.038 26 V CB -1.491 30.312 31.823 -0.033 0.000 0.651 26 V HN 0.690 nan 8.190 nan 0.000 0.450 27 A N -0.651 122.198 122.820 0.049 0.000 1.908 27 A HA -0.189 4.130 4.320 -0.001 0.000 0.218 27 A C 2.296 180.008 177.584 0.213 0.000 1.181 27 A CA 1.999 54.137 52.037 0.168 0.000 0.627 27 A CB -0.534 18.613 19.000 0.245 0.000 0.818 27 A HN 0.476 nan 8.150 nan 0.000 0.445 28 L N -1.177 120.049 121.223 0.005 0.000 2.109 28 L HA -0.133 4.207 4.340 -0.001 0.000 0.207 28 L C 2.807 179.512 176.870 -0.274 0.000 1.086 28 L CA 1.267 55.839 54.840 -0.447 0.000 0.760 28 L CB -0.341 41.378 42.059 -0.567 0.000 0.910 28 L HN 0.410 nan 8.230 nan 0.000 0.437 29 R N -0.314 120.092 120.500 -0.158 0.000 2.081 29 R HA -0.210 4.130 4.340 -0.001 0.000 0.235 29 R C 1.987 178.235 176.300 -0.087 0.000 1.131 29 R CA 1.875 57.897 56.100 -0.131 0.000 0.960 29 R CB -0.333 29.913 30.300 -0.090 0.000 0.856 29 R HN 0.398 nan 8.270 nan 0.000 0.436 30 N N 0.364 119.050 118.700 -0.022 0.000 2.013 30 N HA -0.200 4.540 4.740 -0.001 0.000 0.195 30 N C 1.696 177.244 175.510 0.063 0.000 1.051 30 N CA 1.998 55.064 53.050 0.027 0.000 0.851 30 N CB -0.259 38.268 38.487 0.065 0.000 1.044 30 N HN 0.238 nan 8.380 nan 0.000 0.422 31 A N 0.601 123.508 122.820 0.145 0.000 1.927 31 A HA -0.204 4.116 4.320 -0.001 0.000 0.220 31 A C 2.266 179.969 177.584 0.199 0.000 1.185 31 A CA 1.541 53.757 52.037 0.297 0.000 0.639 31 A CB -1.001 18.363 19.000 0.607 0.000 0.820 31 A HN 0.416 nan 8.150 nan 0.000 0.451 32 I N -0.712 119.768 120.570 -0.149 0.000 2.226 32 I HA -0.196 3.973 4.170 -0.001 0.000 0.245 32 I C 2.743 178.784 176.117 -0.127 0.000 1.100 32 I CA 1.099 62.142 61.300 -0.428 0.000 1.374 32 I CB -0.801 36.870 38.000 -0.549 0.000 1.057 32 I HN 0.420 nan 8.210 nan 0.000 0.413 33 G N 1.240 109.998 108.800 -0.070 0.000 2.446 33 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.217 33 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.217 33 G C 1.412 176.323 174.900 0.017 0.000 1.168 33 G CA 0.838 45.921 45.100 -0.028 0.000 0.771 33 G HN 0.314 nan 8.290 nan 0.000 0.551 34 N N -0.081 118.656 118.700 0.062 0.000 2.104 34 N HA -0.159 4.581 4.740 -0.001 0.000 0.190 34 N C 1.879 177.447 175.510 0.097 0.000 1.024 34 N CA 1.361 54.458 53.050 0.079 0.000 0.853 34 N CB -0.625 37.930 38.487 0.113 0.000 1.008 34 N HN 0.494 nan 8.380 nan 0.000 0.424 35 Y N 1.499 121.847 120.300 0.080 0.000 2.274 35 Y HA -0.022 4.528 4.550 -0.001 0.000 0.290 35 Y C 2.160 178.079 175.900 0.032 0.000 1.145 35 Y CA 1.132 59.295 58.100 0.107 0.000 1.203 35 Y CB -0.200 38.420 38.460 0.267 0.000 0.984 35 Y HN -0.011 nan 8.280 nan 0.000 0.533 36 I N -0.569 120.006 120.570 0.008 0.000 2.286 36 I HA -0.253 3.916 4.170 -0.001 0.000 0.245 36 I C 2.460 178.513 176.117 -0.107 0.000 1.104 36 I CA 1.715 62.977 61.300 -0.064 0.000 1.397 36 I CB -0.698 37.289 38.000 -0.022 0.000 1.072 36 I HN 0.346 nan 8.210 nan 0.000 0.417 37 T N -1.755 112.755 114.554 -0.073 0.000 2.735 37 T HA -0.084 4.265 4.350 -0.001 0.000 0.256 37 T C 1.936 176.587 174.700 -0.083 0.000 1.042 37 T CA 1.325 63.386 62.100 -0.064 0.000 1.147 37 T CB -0.525 68.322 68.868 -0.036 0.000 0.865 37 T HN 0.389 nan 8.240 nan 0.000 0.421 38 S N 0.264 115.915 115.700 -0.083 0.000 2.468 38 S HA 0.504 4.973 4.470 -0.001 0.000 0.226 38 S C 1.928 176.444 174.600 -0.140 0.000 1.051 38 S CA 0.515 58.664 58.200 -0.085 0.000 0.943 38 S CB -0.171 63.002 63.200 -0.045 0.000 0.810 38 S HN 1.440 nan 8.310 nan 0.000 0.509 39 G N 1.225 109.895 108.800 -0.217 0.000 2.154 39 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.186 39 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.186 39 G C -0.262 174.560 174.900 -0.130 0.000 1.000 39 G CA 0.038 44.918 45.100 -0.368 0.000 0.664 39 G HN 0.705 nan 8.290 nan 0.000 0.513 40 E N 0.165 120.357 120.200 -0.012 0.000 2.373 40 E HA 0.505 4.854 4.350 -0.001 0.000 0.267 40 E C -0.147 176.566 176.600 0.188 0.000 1.032 40 E CA -0.468 55.970 56.400 0.063 0.000 0.889 40 E CB 0.397 30.128 29.700 0.052 0.000 0.984 40 E HN 0.148 nan 8.360 nan 0.000 0.425 41 L N 5.086 126.355 121.223 0.076 0.000 2.322 41 L HA 0.474 4.813 4.340 -0.001 0.000 0.269 41 L C -2.149 174.713 176.870 -0.014 0.000 1.012 41 L CA -1.938 52.899 54.840 -0.005 0.000 0.815 41 L CB 1.123 43.056 42.059 -0.210 0.000 1.295 41 L HN 0.582 nan 8.230 nan 0.000 0.438 42 P HA 0.203 nan 4.420 nan 0.000 0.278 42 P C -1.467 175.781 177.300 -0.087 0.000 1.238 42 P CA -0.593 62.502 63.100 -0.010 0.000 0.794 42 P CB 0.383 32.122 31.700 0.064 0.000 0.955 43 D N 2.559 122.909 120.400 -0.083 0.000 2.343 43 D HA -0.028 4.611 4.640 -0.001 0.000 0.255 43 D C 0.556 176.788 176.300 -0.114 0.000 1.187 43 D CA -0.223 53.724 54.000 -0.088 0.000 0.875 43 D CB 0.900 41.659 40.800 -0.067 0.000 1.136 43 D HN 0.210 nan 8.370 nan 0.000 0.469 44 E N 2.598 122.740 120.200 -0.097 0.000 2.284 44 E HA -0.256 4.093 4.350 -0.001 0.000 0.200 44 E C 1.297 177.842 176.600 -0.092 0.000 1.008 44 E CA 0.900 57.245 56.400 -0.092 0.000 0.829 44 E CB -0.205 29.459 29.700 -0.061 0.000 0.744 44 E HN 0.675 nan 8.360 nan 0.000 0.491 45 N N 0.534 119.183 118.700 -0.084 0.000 2.135 45 N HA -0.081 4.659 4.740 -0.001 0.000 0.186 45 N C 1.644 177.098 175.510 -0.093 0.000 1.027 45 N CA 1.662 54.668 53.050 -0.074 0.000 0.849 45 N CB -0.172 38.281 38.487 -0.057 0.000 1.002 45 N HN 0.106 nan 8.380 nan 0.000 0.425 46 A N 0.508 123.257 122.820 -0.118 0.000 1.969 46 A HA -0.047 4.272 4.320 -0.001 0.000 0.218 46 A C 2.184 179.645 177.584 -0.204 0.000 1.169 46 A CA 1.000 52.953 52.037 -0.140 0.000 0.635 46 A CB -0.417 18.497 19.000 -0.144 0.000 0.810 46 A HN 0.338 nan 8.150 nan 0.000 0.445 47 R N -0.323 120.017 120.500 -0.267 0.000 2.092 47 R HA -0.046 4.293 4.340 -0.001 0.000 0.231 47 R C 1.487 177.691 176.300 -0.161 0.000 1.119 47 R CA 1.191 57.098 56.100 -0.322 0.000 0.970 47 R CB -0.162 29.941 30.300 -0.328 0.000 0.864 47 R HN 0.213 nan 8.270 nan 0.000 0.440 48 K N 0.524 120.857 120.400 -0.112 0.000 2.515 48 K HA -0.104 4.216 4.320 -0.001 0.000 0.196 48 K C 1.436 178.001 176.600 -0.058 0.000 1.038 48 K CA 0.887 57.134 56.287 -0.067 0.000 0.967 48 K CB 0.139 32.607 32.500 -0.053 0.000 0.780 48 K HN 0.073 nan 8.250 nan 0.000 0.483 49 Q N -0.236 119.521 119.800 -0.073 0.000 2.319 49 Q HA 0.157 4.497 4.340 -0.001 0.000 0.202 49 Q C 0.119 176.094 176.000 -0.042 0.000 0.896 49 Q CA 0.378 56.150 55.803 -0.052 0.000 0.942 49 Q CB 0.610 29.315 28.738 -0.054 0.000 1.083 49 Q HN 0.400 nan 8.270 nan 0.000 0.510 50 G N 0.308 109.078 108.800 -0.050 0.000 2.270 50 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.224 50 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.224 50 G C 0.333 175.219 174.900 -0.024 0.000 1.079 50 G CA 0.307 45.398 45.100 -0.014 0.000 0.807 50 G HN 0.379 nan 8.290 nan 0.000 0.492 51 L N -0.902 120.247 121.223 -0.124 0.000 2.023 51 L HA 0.284 4.624 4.340 -0.001 0.000 0.205 51 L C 1.833 178.739 176.870 0.060 0.000 1.073 51 L CA 1.476 56.208 54.840 -0.179 0.000 0.745 51 L CB -0.028 41.694 42.059 -0.563 0.000 0.900 51 L HN 0.425 nan 8.230 nan 0.000 0.435 52 F N -0.480 119.485 119.950 0.024 0.000 2.925 52 F HA 0.238 4.764 4.527 -0.001 0.000 0.302 52 F C 0.010 175.811 175.800 0.001 0.000 1.189 52 F CA -0.818 57.190 58.000 0.013 0.000 1.346 52 F CB 0.584 39.617 39.000 0.054 0.000 0.954 52 F HN -0.196 nan 8.300 nan 0.000 0.506 53 V N 0.217 120.235 119.914 0.174 0.000 2.547 53 V HA 0.242 4.361 4.120 -0.001 0.000 0.299 53 V C -0.138 176.062 176.094 0.176 0.000 1.040 53 V CA -0.980 61.420 62.300 0.166 0.000 0.913 53 V CB 1.559 33.470 31.823 0.146 0.000 0.992 53 V HN 0.120 nan 8.190 nan 0.000 0.449 54 Y N 4.601 125.042 120.300 0.234 0.000 2.397 54 Y HA 0.250 4.799 4.550 -0.001 0.000 0.335 54 Y C -1.844 174.169 175.900 0.189 0.000 1.213 54 Y CA -1.508 56.744 58.100 0.253 0.000 1.391 54 Y CB 0.242 38.832 38.460 0.217 0.000 1.293 54 Y HN 0.463 nan 8.280 nan 0.000 0.557 55 P HA 0.049 nan 4.420 nan 0.000 0.272 55 P C -0.887 176.521 177.300 0.179 0.000 1.230 55 P CA -0.216 63.015 63.100 0.218 0.000 0.788 55 P CB 0.858 32.671 31.700 0.189 0.000 0.949 56 S N 1.189 116.961 115.700 0.121 0.000 2.482 56 S HA 0.651 5.121 4.470 -0.001 0.000 0.303 56 S C -1.314 173.320 174.600 0.057 0.000 1.091 56 S CA -0.605 57.647 58.200 0.087 0.000 1.057 56 S CB 0.029 63.271 63.200 0.071 0.000 1.031 56 S HN 0.294 nan 8.310 nan 0.000 0.485 57 L N 4.611 125.858 121.223 0.041 0.000 2.333 57 L HA 0.720 5.060 4.340 -0.001 0.000 0.280 57 L C -0.769 176.109 176.870 0.013 0.000 1.004 57 L CA 0.285 55.144 54.840 0.033 0.000 0.820 57 L CB 1.863 43.955 42.059 0.055 0.000 1.247 57 L HN 0.677 nan 8.230 nan 0.000 0.416 58 T N 4.213 118.777 114.554 0.015 0.000 2.848 58 T HA 0.692 5.041 4.350 -0.001 0.000 0.285 58 T C -1.072 173.658 174.700 0.051 0.000 0.995 58 T CA -0.467 61.651 62.100 0.030 0.000 0.970 58 T CB 1.777 70.663 68.868 0.030 0.000 0.976 58 T HN 0.312 nan 8.240 nan 0.000 0.441 59 V N 3.384 123.369 119.914 0.118 0.000 2.531 59 V HA 0.557 4.677 4.120 -0.001 0.000 0.301 59 V C -0.051 176.219 176.094 0.292 0.000 1.034 59 V CA -0.727 61.684 62.300 0.186 0.000 0.865 59 V CB 2.032 33.977 31.823 0.203 0.000 0.995 59 V HN 1.027 nan 8.190 nan 0.000 0.424 60 T N 3.608 118.329 114.554 0.279 0.000 2.888 60 T HA 0.555 4.905 4.350 -0.001 0.000 0.284 60 T C -1.305 173.537 174.700 0.237 0.000 1.017 60 T CA -0.399 61.865 62.100 0.274 0.000 1.022 60 T CB 1.696 70.718 68.868 0.257 0.000 1.013 60 T HN 0.675 nan 8.240 nan 0.000 0.465 61 W N 4.036 125.256 121.300 -0.133 0.000 2.830 61 W HA 0.343 5.003 4.660 -0.001 0.000 0.335 61 W C 0.485 176.920 176.519 -0.141 0.000 1.043 61 W CA -1.430 55.733 57.345 -0.304 0.000 1.239 61 W CB 1.202 30.048 29.460 -1.023 0.000 1.378 61 W HN 0.798 nan 8.180 nan 0.000 0.456 62 D N 2.540 122.644 120.400 -0.494 0.000 2.264 62 D HA -0.009 4.631 4.640 -0.001 0.000 0.208 62 D C 1.553 177.377 176.300 -0.793 0.000 0.966 62 D CA 1.277 54.985 54.000 -0.488 0.000 0.864 62 D CB -0.125 40.473 40.800 -0.336 0.000 0.933 62 D HN 0.892 nan 8.370 nan 0.000 0.499 63 G N -0.126 107.596 108.800 -1.796 0.000 2.175 63 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.244 63 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.244 63 G C 0.134 174.395 174.900 -1.065 0.000 0.982 63 G CA 0.215 44.154 45.100 -1.936 0.000 0.641 63 G HN 0.403 nan 8.290 nan 0.000 0.527 64 S N 1.296 116.549 115.700 -0.746 0.000 2.474 64 S HA 0.672 5.141 4.470 -0.001 0.000 0.320 64 S C -0.125 174.428 174.600 -0.078 0.000 1.067 64 S CA -0.029 58.002 58.200 -0.282 0.000 1.127 64 S CB 1.629 64.704 63.200 -0.209 0.000 0.971 64 S HN 0.451 nan 8.310 nan 0.000 0.472 65 T N 1.587 116.183 114.554 0.070 0.000 2.971 65 T HA 0.254 4.603 4.350 -0.001 0.000 0.304 65 T C 1.530 176.261 174.700 0.052 0.000 1.038 65 T CA -0.821 61.350 62.100 0.119 0.000 1.007 65 T CB 1.711 70.721 68.868 0.235 0.000 1.055 65 T HN 0.560 nan 8.240 nan 0.000 0.451 66 T N 0.652 115.213 114.554 0.011 0.000 2.580 66 T HA -0.158 4.191 4.350 -0.001 0.000 0.265 66 T C 0.893 175.589 174.700 -0.007 0.000 1.063 66 T CA 1.352 63.451 62.100 -0.002 0.000 1.170 66 T CB -0.361 68.500 68.868 -0.013 0.000 0.863 66 T HN 0.706 nan 8.240 nan 0.000 0.418 67 N N 1.906 120.587 118.700 -0.033 0.000 2.904 67 N HA 0.353 5.093 4.740 -0.001 0.000 0.257 67 N C -3.517 171.933 175.510 -0.098 0.000 1.363 67 N CA -1.630 51.392 53.050 -0.045 0.000 0.856 67 N CB 0.875 39.337 38.487 -0.042 0.000 1.166 67 N HN 0.219 nan 8.380 nan 0.000 0.499 68 P HA 0.240 nan 4.420 nan 0.000 0.268 68 P C -2.480 174.724 177.300 -0.161 0.000 1.204 68 P CA -0.613 62.336 63.100 -0.251 0.000 0.768 68 P CB 0.069 31.713 31.700 -0.093 0.000 0.842 69 P HA 0.054 nan 4.420 nan 0.000 0.264 69 P C 0.350 177.635 177.300 -0.024 0.000 1.229 69 P CA 0.321 63.371 63.100 -0.084 0.000 0.780 69 P CB 0.314 31.973 31.700 -0.069 0.000 0.808 70 K N 1.443 121.826 120.400 -0.027 0.000 2.374 70 K HA 0.149 4.468 4.320 -0.001 0.000 0.202 70 K C 0.916 177.495 176.600 -0.034 0.000 1.040 70 K CA 0.406 56.685 56.287 -0.012 0.000 1.085 70 K CB 0.345 32.847 32.500 0.004 0.000 0.873 70 K HN 0.280 nan 8.250 nan 0.000 0.539 71 T N 0.033 114.557 114.554 -0.051 0.000 3.000 71 T HA 0.091 4.441 4.350 -0.001 0.000 0.248 71 T C 0.906 175.552 174.700 -0.089 0.000 1.034 71 T CA -0.160 61.905 62.100 -0.058 0.000 1.060 71 T CB 0.589 69.426 68.868 -0.051 0.000 0.983 71 T HN 0.115 nan 8.240 nan 0.000 0.482 72 R N 1.191 121.615 120.500 -0.126 0.000 2.623 72 R HA 0.304 4.644 4.340 -0.001 0.000 0.271 72 R C 1.380 177.549 176.300 -0.219 0.000 1.043 72 R CA 0.302 56.269 56.100 -0.223 0.000 1.083 72 R CB 0.312 30.437 30.300 -0.291 0.000 0.974 72 R HN 0.209 nan 8.270 nan 0.000 0.436 73 A N 5.312 127.975 122.820 -0.262 0.000 1.872 73 A HA 0.002 4.321 4.320 -0.001 0.000 0.214 73 A C 0.432 177.981 177.584 -0.058 0.000 1.187 73 A CA 0.966 52.940 52.037 -0.105 0.000 0.614 73 A CB -0.335 18.697 19.000 0.054 0.000 0.826 73 A HN 0.676 nan 8.150 nan 0.000 0.442 74 F N -3.912 116.007 119.950 -0.051 0.000 2.572 74 F HA 0.664 5.190 4.527 -0.001 0.000 0.342 74 F C 0.962 176.674 175.800 -0.146 0.000 1.064 74 F CA -1.318 56.631 58.000 -0.086 0.000 1.008 74 F CB 0.339 39.293 39.000 -0.076 0.000 1.303 74 F HN 0.518 nan 8.300 nan 0.000 0.492 75 G N 1.377 110.246 108.800 0.115 0.000 2.295 75 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.287 75 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.287 75 G C -0.294 174.364 174.900 -0.402 0.000 1.055 75 G CA -0.004 45.025 45.100 -0.119 0.000 0.922 75 G HN 0.791 nan 8.290 nan 0.000 0.503 76 R N -1.593 118.585 120.500 -0.535 0.000 2.888 76 R HA 0.730 5.070 4.340 -0.001 0.000 0.266 76 R C -1.131 174.574 176.300 -0.992 0.000 1.020 76 R CA -0.937 54.774 56.100 -0.650 0.000 0.963 76 R CB 1.226 31.382 30.300 -0.240 0.000 1.197 76 R HN 0.067 nan 8.270 nan 0.000 0.481 77 F N -0.202 119.241 119.950 -0.846 0.000 2.444 77 F HA 0.274 4.800 4.527 -0.001 0.000 0.342 77 F C 1.333 176.955 175.800 -0.297 0.000 1.121 77 F CA -0.395 57.154 58.000 -0.752 0.000 0.997 77 F CB 2.213 40.505 39.000 -1.181 0.000 1.130 77 F HN 0.480 nan 8.300 nan 0.000 0.454 78 T N 0.848 115.395 114.554 -0.012 0.000 2.896 78 T HA -0.051 4.298 4.350 -0.001 0.000 0.263 78 T C -0.095 174.776 174.700 0.285 0.000 1.050 78 T CA 1.440 63.604 62.100 0.108 0.000 1.140 78 T CB -0.344 68.600 68.868 0.126 0.000 0.877 78 T HN 0.724 nan 8.240 nan 0.000 0.457 79 H N -1.395 117.948 119.070 0.455 0.000 2.942 79 H HA 0.779 5.335 4.556 -0.001 0.000 0.316 79 H C -0.979 174.726 175.328 0.627 0.000 1.323 79 H CA -1.218 55.102 56.048 0.454 0.000 1.144 79 H CB 0.670 30.600 29.762 0.281 0.000 1.866 79 H HN 0.008 nan 8.280 nan 0.000 0.545 80 A N 0.024 123.205 122.820 0.603 0.000 2.304 80 A HA 0.815 5.135 4.320 -0.001 0.000 0.301 80 A C 0.647 178.475 177.584 0.406 0.000 1.132 80 A CA 0.226 52.484 52.037 0.369 0.000 0.819 80 A CB -0.105 18.848 19.000 -0.079 0.000 1.094 80 A HN 1.643 nan 8.150 nan 0.000 0.492 81 G N -0.476 108.504 108.800 0.300 0.000 2.350 81 G HA2 0.408 4.368 3.960 -0.001 0.000 0.282 81 G HA3 0.408 4.368 3.960 -0.001 0.000 0.282 81 G C -0.828 174.184 174.900 0.188 0.000 1.314 81 G CA -0.191 45.024 45.100 0.191 0.000 0.915 81 G HN 1.106 nan 8.290 nan 0.000 0.499 82 S N -0.210 115.527 115.700 0.061 0.000 2.437 82 S HA 0.715 5.184 4.470 -0.001 0.000 0.305 82 S C -1.432 173.150 174.600 -0.031 0.000 1.109 82 S CA -0.266 57.999 58.200 0.109 0.000 1.099 82 S CB 0.878 64.122 63.200 0.074 0.000 1.004 82 S HN 0.450 nan 8.310 nan 0.000 0.475 83 Y N 1.229 121.595 120.300 0.110 0.000 2.335 83 Y HA 0.610 5.160 4.550 -0.001 0.000 0.338 83 Y C 0.769 176.645 175.900 -0.039 0.000 0.977 83 Y CA -0.573 57.550 58.100 0.038 0.000 1.114 83 Y CB 1.838 40.305 38.460 0.013 0.000 1.182 83 Y HN 0.530 nan 8.280 nan 0.000 0.463 84 T N 0.928 115.512 114.554 0.050 0.000 2.858 84 T HA 0.804 5.154 4.350 -0.001 0.000 0.285 84 T C -1.148 173.526 174.700 -0.045 0.000 1.052 84 T CA -0.406 61.690 62.100 -0.007 0.000 1.009 84 T CB 1.846 70.705 68.868 -0.016 0.000 1.241 84 T HN 0.703 nan 8.240 nan 0.000 0.542 85 T N 0.917 115.450 114.554 -0.035 0.000 3.230 85 T HA 0.415 4.764 4.350 -0.001 0.000 0.390 85 T C -0.970 173.723 174.700 -0.012 0.000 1.761 85 T CA -0.207 61.868 62.100 -0.041 0.000 1.129 85 T CB 0.437 69.251 68.868 -0.091 0.000 1.583 85 T HN 1.006 nan 8.240 nan 0.000 0.480 86 T N 3.229 117.772 114.554 -0.019 0.000 2.913 86 T HA 0.681 5.030 4.350 -0.001 0.000 0.297 86 T C 0.215 174.871 174.700 -0.074 0.000 1.029 86 T CA -0.794 61.299 62.100 -0.012 0.000 1.104 86 T CB 0.357 69.187 68.868 -0.065 0.000 0.964 86 T HN 0.494 nan 8.240 nan 0.000 0.532 87 I N 1.311 121.874 120.570 -0.012 0.000 2.693 87 I HA 0.653 4.822 4.170 -0.001 0.000 0.303 87 I C 0.471 176.572 176.117 -0.028 0.000 1.025 87 I CA -0.535 60.738 61.300 -0.045 0.000 1.086 87 I CB 1.912 39.915 38.000 0.004 0.000 1.268 87 I HN 0.901 nan 8.210 nan 0.000 0.440 88 T N 3.927 118.396 114.554 -0.143 0.000 2.868 88 T HA 0.380 4.730 4.350 -0.001 0.000 0.306 88 T C -0.651 173.862 174.700 -0.311 0.000 1.224 88 T CA -0.500 61.454 62.100 -0.243 0.000 1.012 88 T CB 0.913 69.811 68.868 0.051 0.000 1.221 88 T HN 0.621 nan 8.240 nan 0.000 0.499 89 R N 1.353 121.436 120.500 -0.695 0.000 3.158 89 R HA -0.134 4.206 4.340 -0.001 0.000 0.244 89 R C -2.340 173.961 176.300 0.001 0.000 0.900 89 R CA 0.524 56.507 56.100 -0.196 0.000 0.618 89 R CB -2.153 28.185 30.300 0.065 0.000 1.061 89 R HN 0.583 nan 8.270 nan 0.000 0.471 90 P HA -0.127 nan 4.420 nan 0.000 0.216 90 P C 1.287 178.634 177.300 0.078 0.000 1.150 90 P CA 1.304 64.431 63.100 0.046 0.000 0.837 90 P CB 0.165 31.880 31.700 0.024 0.000 0.786 91 T N -0.102 114.484 114.554 0.054 0.000 2.746 91 T HA -0.143 4.207 4.350 -0.001 0.000 0.267 91 T C 1.647 176.331 174.700 -0.027 0.000 1.039 91 T CA 1.021 63.140 62.100 0.031 0.000 1.142 91 T CB -0.920 67.974 68.868 0.044 0.000 0.866 91 T HN 0.027 nan 8.240 nan 0.000 0.444 92 L N 0.315 121.481 121.223 -0.095 0.000 2.083 92 L HA 0.111 4.451 4.340 -0.001 0.000 0.209 92 L C 1.254 177.865 176.870 -0.433 0.000 1.083 92 L CA 1.727 56.384 54.840 -0.304 0.000 0.752 92 L CB -0.636 41.140 42.059 -0.472 0.000 0.899 92 L HN 0.191 nan 8.230 nan 0.000 0.433 93 F N -1.082 118.855 119.950 -0.021 0.000 2.664 93 F HA 0.222 4.749 4.527 -0.001 0.000 0.303 93 F C 2.109 177.931 175.800 0.036 0.000 1.092 93 F CA 0.084 58.097 58.000 0.021 0.000 1.305 93 F CB -0.380 38.647 39.000 0.045 0.000 1.054 93 F HN 0.034 nan 8.300 nan 0.000 0.565 94 R N 1.047 121.616 120.500 0.113 0.000 2.162 94 R HA -0.256 4.084 4.340 -0.001 0.000 0.245 94 R C 1.976 178.302 176.300 0.043 0.000 1.129 94 R CA 2.619 58.756 56.100 0.062 0.000 0.940 94 R CB -1.149 29.168 30.300 0.027 0.000 0.875 94 R HN 0.142 nan 8.270 nan 0.000 0.437 95 S N -0.686 115.041 115.700 0.045 0.000 2.353 95 S HA -0.193 4.276 4.470 -0.001 0.000 0.222 95 S C 1.665 176.275 174.600 0.017 0.000 1.035 95 S CA 1.378 59.594 58.200 0.027 0.000 1.025 95 S CB -0.809 62.413 63.200 0.036 0.000 0.902 95 S HN 0.532 nan 8.310 nan 0.000 0.440 96 Y N 2.351 122.625 120.300 -0.044 0.000 2.097 96 Y HA -0.140 4.410 4.550 -0.001 0.000 0.282 96 Y C 1.992 177.773 175.900 -0.198 0.000 1.152 96 Y CA 1.332 59.372 58.100 -0.099 0.000 1.136 96 Y CB -0.632 37.832 38.460 0.008 0.000 0.975 96 Y HN 0.132 nan 8.280 nan 0.000 0.498 97 L N 0.152 121.265 121.223 -0.183 0.000 2.042 97 L HA -0.269 4.071 4.340 -0.001 0.000 0.210 97 L C 2.368 179.033 176.870 -0.342 0.000 1.076 97 L CA 1.872 56.512 54.840 -0.335 0.000 0.749 97 L CB -0.787 41.238 42.059 -0.056 0.000 0.893 97 L HN 0.336 nan 8.230 nan 0.000 0.432 98 N N 0.273 118.857 118.700 -0.194 0.000 2.028 98 N HA -0.278 4.461 4.740 -0.001 0.000 0.194 98 N C 1.852 177.241 175.510 -0.202 0.000 1.050 98 N CA 1.811 54.767 53.050 -0.157 0.000 0.848 98 N CB -0.194 38.243 38.487 -0.084 0.000 1.038 98 N HN 0.251 nan 8.380 nan 0.000 0.423 99 E N -0.522 119.554 120.200 -0.207 0.000 2.114 99 E HA -0.307 4.043 4.350 -0.001 0.000 0.199 99 E C 1.573 178.003 176.600 -0.283 0.000 1.008 99 E CA 1.374 57.656 56.400 -0.198 0.000 0.810 99 E CB -0.063 29.526 29.700 -0.185 0.000 0.739 99 E HN 0.492 nan 8.360 nan 0.000 0.456 100 Q N 0.188 119.659 119.800 -0.547 0.000 2.049 100 Q HA -0.060 4.279 4.340 -0.001 0.000 0.198 100 Q C 2.559 178.303 176.000 -0.427 0.000 0.971 100 Q CA 0.831 56.211 55.803 -0.705 0.000 0.833 100 Q CB -0.340 27.445 28.738 -1.589 0.000 0.896 100 Q HN 0.409 nan 8.270 nan 0.000 0.434 101 L N 0.384 121.393 121.223 -0.357 0.000 2.083 101 L HA -0.174 4.166 4.340 -0.001 0.000 0.209 101 L C 2.409 179.279 176.870 -0.001 0.000 1.083 101 L CA 1.299 56.086 54.840 -0.089 0.000 0.752 101 L CB -0.679 41.329 42.059 -0.085 0.000 0.899 101 L HN 0.222 nan 8.230 nan 0.000 0.433 102 T N 0.422 114.951 114.554 -0.040 0.000 2.665 102 T HA -0.221 4.129 4.350 -0.001 0.000 0.268 102 T C 1.951 176.720 174.700 0.115 0.000 1.035 102 T CA 1.393 63.526 62.100 0.054 0.000 1.151 102 T CB -0.314 68.560 68.868 0.009 0.000 0.862 102 T HN 0.180 nan 8.240 nan 0.000 0.438 103 L N 0.452 121.703 121.223 0.047 0.000 1.971 103 L HA -0.116 4.224 4.340 -0.001 0.000 0.215 103 L C 2.542 179.494 176.870 0.137 0.000 1.072 103 L CA 1.472 56.355 54.840 0.073 0.000 0.758 103 L CB -0.689 41.389 42.059 0.032 0.000 0.889 103 L HN 0.272 nan 8.230 nan 0.000 0.433 104 L N -1.848 119.435 121.223 0.100 0.000 2.265 104 L HA -0.248 4.091 4.340 -0.001 0.000 0.215 104 L C 2.518 179.580 176.870 0.320 0.000 1.117 104 L CA 0.943 55.877 54.840 0.157 0.000 0.782 104 L CB -0.630 41.473 42.059 0.073 0.000 0.914 104 L HN 0.262 nan 8.230 nan 0.000 0.441 105 Y N 0.771 121.154 120.300 0.139 0.000 2.243 105 Y HA -0.165 4.385 4.550 -0.001 0.000 0.293 105 Y C 2.491 178.476 175.900 0.142 0.000 1.124 105 Y CA 1.299 59.483 58.100 0.140 0.000 1.159 105 Y CB -0.001 38.511 38.460 0.088 0.000 1.008 105 Y HN 0.205 nan 8.280 nan 0.000 0.527 106 Q N -0.369 119.509 119.800 0.129 0.000 1.994 106 Q HA -0.092 4.247 4.340 -0.001 0.000 0.197 106 Q C 1.744 177.768 176.000 0.040 0.000 0.981 106 Q CA 0.859 56.671 55.803 0.016 0.000 0.838 106 Q CB -0.353 28.423 28.738 0.063 0.000 0.904 106 Q HN 0.302 nan 8.270 nan 0.000 0.460 107 D N -0.032 120.410 120.400 0.070 0.000 2.254 107 D HA -0.196 4.444 4.640 -0.001 0.000 0.201 107 D C 1.143 177.384 176.300 -0.099 0.000 0.998 107 D CA 1.642 55.638 54.000 -0.006 0.000 0.885 107 D CB -0.016 40.800 40.800 0.028 0.000 0.915 107 D HN 0.341 nan 8.370 nan 0.000 0.460 108 Y N -0.956 119.376 120.300 0.053 0.000 2.432 108 Y HA 0.312 4.862 4.550 -0.001 0.000 0.252 108 Y C 1.314 177.354 175.900 0.235 0.000 1.097 108 Y CA 0.030 58.204 58.100 0.123 0.000 1.250 108 Y CB 0.836 39.255 38.460 -0.067 0.000 1.245 108 Y HN -0.062 nan 8.280 nan 0.000 0.522 109 G N 1.879 110.812 108.800 0.221 0.000 2.354 109 G HA2 -0.031 3.928 3.960 -0.001 0.000 0.278 109 G HA3 -0.031 3.928 3.960 -0.001 0.000 0.278 109 G C 0.003 175.048 174.900 0.242 0.000 0.953 109 G CA 0.239 45.392 45.100 0.088 0.000 1.346 109 G HN 0.590 nan 8.290 nan 0.000 0.467 110 A N 1.102 124.104 122.820 0.304 0.000 2.294 110 A HA 0.767 5.087 4.320 -0.001 0.000 0.330 110 A C 0.036 177.854 177.584 0.391 0.000 1.133 110 A CA -0.487 51.774 52.037 0.374 0.000 0.836 110 A CB 0.955 20.193 19.000 0.396 0.000 1.190 110 A HN 1.298 nan 8.150 nan 0.000 0.492 111 H N 1.229 120.442 119.070 0.237 0.000 2.761 111 H HA 0.531 5.087 4.556 -0.001 0.000 0.284 111 H C -0.606 174.834 175.328 0.187 0.000 1.105 111 H CA -0.378 55.791 56.048 0.200 0.000 1.352 111 H CB -0.277 29.566 29.762 0.135 0.000 1.423 111 H HN 0.436 nan 8.280 nan 0.000 0.464 112 I N 4.216 124.696 120.570 -0.150 0.000 2.440 112 I HA 0.267 4.436 4.170 -0.001 0.000 0.294 112 I C -0.156 175.750 176.117 -0.351 0.000 0.995 112 I CA -0.489 60.712 61.300 -0.166 0.000 1.306 112 I CB 1.319 39.282 38.000 -0.062 0.000 1.407 112 I HN 0.662 nan 8.210 nan 0.000 0.501 113 S N 4.639 120.213 115.700 -0.208 0.000 2.572 113 S HA 0.686 5.156 4.470 -0.001 0.000 0.274 113 S C -1.020 173.555 174.600 -0.041 0.000 1.150 113 S CA -0.795 57.319 58.200 -0.142 0.000 0.944 113 S CB 1.629 64.749 63.200 -0.134 0.000 1.071 113 S HN 0.261 nan 8.310 nan 0.000 0.479 114 V N 3.869 123.775 119.914 -0.013 0.000 2.555 114 V HA 0.886 5.005 4.120 -0.001 0.000 0.302 114 V C -0.864 175.248 176.094 0.030 0.000 1.038 114 V CA -0.337 61.974 62.300 0.018 0.000 0.887 114 V CB 1.436 33.275 31.823 0.025 0.000 0.991 114 V HN 1.064 nan 8.190 nan 0.000 0.434 115 Q N 3.602 123.428 119.800 0.043 0.000 2.666 115 Q HA 0.399 4.738 4.340 -0.001 0.000 0.276 115 Q C -3.345 172.690 176.000 0.059 0.000 0.952 115 Q CA -2.038 53.793 55.803 0.045 0.000 0.850 115 Q CB 1.169 29.926 28.738 0.032 0.000 1.512 115 Q HN 0.384 nan 8.270 nan 0.000 0.395 116 P HA -0.011 nan 4.420 nan 0.000 0.261 116 P C -0.048 177.288 177.300 0.060 0.000 1.173 116 P CA 0.852 63.995 63.100 0.072 0.000 0.760 116 P CB 0.552 32.282 31.700 0.050 0.000 0.783 117 S N 3.055 118.810 115.700 0.093 0.000 2.646 117 S HA 0.219 4.688 4.470 -0.001 0.000 0.273 117 S C 0.710 175.306 174.600 -0.006 0.000 1.168 117 S CA -0.321 57.916 58.200 0.061 0.000 1.013 117 S CB 0.618 63.914 63.200 0.160 0.000 1.098 117 S HN 0.322 nan 8.310 nan 0.000 0.544 118 Q N 0.135 119.839 119.800 -0.159 0.000 2.247 118 Q HA 0.239 4.578 4.340 -0.001 0.000 0.204 118 Q C -0.614 175.228 176.000 -0.263 0.000 0.872 118 Q CA 0.185 55.849 55.803 -0.231 0.000 0.951 118 Q CB -0.017 28.534 28.738 -0.312 0.000 1.099 118 Q HN 0.637 nan 8.270 nan 0.000 0.501 119 H N 0.780 119.949 119.070 0.164 0.000 2.504 119 H HA 0.337 4.892 4.556 -0.001 0.000 0.322 119 H C -0.127 175.394 175.328 0.322 0.000 1.055 119 H CA -0.194 55.994 56.048 0.233 0.000 1.231 119 H CB 1.038 30.942 29.762 0.236 0.000 1.417 119 H HN 0.048 nan 8.280 nan 0.000 0.472 120 E N 2.875 123.303 120.200 0.380 0.000 2.331 120 E HA 0.232 4.582 4.350 -0.001 0.000 0.272 120 E C 0.244 177.016 176.600 0.286 0.000 1.036 120 E CA -0.589 55.996 56.400 0.307 0.000 0.864 120 E CB 1.715 31.595 29.700 0.299 0.000 1.035 120 E HN 0.448 nan 8.360 nan 0.000 0.408 121 I N 4.543 125.122 120.570 0.015 0.000 2.421 121 I HA 0.078 4.247 4.170 -0.001 0.000 0.291 121 I C -2.112 174.053 176.117 0.080 0.000 1.089 121 I CA -1.932 59.277 61.300 -0.152 0.000 1.354 121 I CB 0.166 37.903 38.000 -0.440 0.000 1.413 121 I HN 0.126 nan 8.210 nan 0.000 0.513 122 P HA -0.112 nan 4.420 nan 0.000 0.261 122 P C 0.345 177.554 177.300 -0.152 0.000 1.183 122 P CA 0.121 63.212 63.100 -0.014 0.000 0.761 122 P CB 0.202 31.820 31.700 -0.137 0.000 0.785 123 Y N 5.765 125.974 120.300 -0.153 0.000 2.181 123 Y HA -0.202 4.348 4.550 -0.001 0.000 0.284 123 Y C -1.117 174.643 175.900 -0.233 0.000 1.179 123 Y CA 1.535 59.501 58.100 -0.223 0.000 1.179 123 Y CB -2.997 35.301 38.460 -0.269 0.000 0.973 123 Y HN 0.355 nan 8.280 nan 0.000 0.519 124 P HA -0.171 nan 4.420 nan 0.000 0.218 124 P C 0.832 177.961 177.300 -0.286 0.000 1.148 124 P CA 1.853 64.609 63.100 -0.572 0.000 0.822 124 P CB -0.305 30.901 31.700 -0.824 0.000 0.784 125 Y N -1.301 118.946 120.300 -0.088 0.000 2.583 125 Y HA -0.006 4.543 4.550 -0.001 0.000 0.293 125 Y C 1.958 177.847 175.900 -0.020 0.000 1.157 125 Y CA 0.044 58.131 58.100 -0.021 0.000 1.315 125 Y CB -1.265 37.231 38.460 0.059 0.000 1.021 125 Y HN -0.071 nan 8.280 nan 0.000 0.536 126 V N -3.350 116.596 119.914 0.054 0.000 3.565 126 V HA 0.209 4.329 4.120 -0.001 0.000 0.260 126 V C 0.716 176.796 176.094 -0.024 0.000 1.231 126 V CA -0.099 62.195 62.300 -0.010 0.000 1.100 126 V CB -0.194 31.578 31.823 -0.085 0.000 0.807 126 V HN 0.071 nan 8.190 nan 0.000 0.454 127 I N 2.432 122.994 120.570 -0.013 0.000 2.329 127 I HA 0.162 4.331 4.170 -0.001 0.000 0.295 127 I C 0.949 177.059 176.117 -0.012 0.000 1.109 127 I CA 0.114 61.402 61.300 -0.019 0.000 1.297 127 I CB 0.626 38.623 38.000 -0.004 0.000 1.433 127 I HN 0.114 nan 8.210 nan 0.000 0.509 128 D N 4.409 124.799 120.400 -0.016 0.000 2.311 128 D HA -0.018 4.622 4.640 -0.001 0.000 0.212 128 D C 0.895 177.187 176.300 -0.013 0.000 0.972 128 D CA 1.032 55.025 54.000 -0.012 0.000 0.887 128 D CB 0.323 41.112 40.800 -0.017 0.000 0.915 128 D HN 0.759 nan 8.370 nan 0.000 0.497 129 G N -2.114 106.676 108.800 -0.016 0.000 2.570 129 G HA2 0.196 4.155 3.960 -0.001 0.000 0.310 129 G HA3 0.196 4.155 3.960 -0.001 0.000 0.310 129 G C -0.198 174.693 174.900 -0.016 0.000 1.266 129 G CA 0.054 45.145 45.100 -0.015 0.000 0.825 129 G HN -0.146 nan 8.290 nan 0.000 0.483 130 S N -0.888 114.804 115.700 -0.013 0.000 2.650 130 S HA 0.024 4.494 4.470 -0.001 0.000 0.219 130 S C 1.578 176.170 174.600 -0.012 0.000 0.960 130 S CA 1.288 59.481 58.200 -0.012 0.000 0.925 130 S CB -0.311 62.883 63.200 -0.009 0.000 0.775 130 S HN 0.568 nan 8.310 nan 0.000 0.525 131 E N 0.382 120.573 120.200 -0.015 0.000 2.130 131 E HA -0.120 4.230 4.350 -0.001 0.000 0.196 131 E C -0.102 176.487 176.600 -0.018 0.000 0.998 131 E CA 0.771 57.161 56.400 -0.016 0.000 0.806 131 E CB 0.008 29.696 29.700 -0.020 0.000 0.738 131 E HN 0.546 nan 8.360 nan 0.000 0.459 132 L N 1.145 122.356 121.223 -0.020 0.000 2.326 132 L HA 0.215 4.555 4.340 -0.001 0.000 0.278 132 L C -0.330 176.533 176.870 -0.013 0.000 1.092 132 L CA -0.260 54.567 54.840 -0.021 0.000 0.810 132 L CB 1.533 43.574 42.059 -0.031 0.000 1.153 132 L HN 0.031 nan 8.230 nan 0.000 0.439 133 T N 1.198 115.745 114.554 -0.010 0.000 3.078 133 T HA 0.610 4.960 4.350 -0.001 0.000 0.328 133 T C -0.716 173.984 174.700 -0.001 0.000 0.987 133 T CA -0.712 61.385 62.100 -0.004 0.000 1.049 133 T CB 0.846 69.711 68.868 -0.004 0.000 1.011 133 T HN 0.093 nan 8.240 nan 0.000 0.463 134 L N 2.957 124.183 121.223 0.005 0.000 2.322 134 L HA 0.713 5.052 4.340 -0.001 0.000 0.269 134 L C 0.451 177.332 176.870 0.018 0.000 1.012 134 L CA -0.595 54.253 54.840 0.013 0.000 0.815 134 L CB 1.474 43.546 42.059 0.023 0.000 1.295 134 L HN 0.827 nan 8.230 nan 0.000 0.438 135 D N -0.616 119.798 120.400 0.022 0.000 2.478 135 D HA 0.270 4.909 4.640 -0.001 0.000 0.274 135 D C 0.979 177.298 176.300 0.032 0.000 1.234 135 D CA -0.498 53.516 54.000 0.023 0.000 1.069 135 D CB 0.667 41.478 40.800 0.019 0.000 1.113 135 D HN 0.177 nan 8.370 nan 0.000 0.571 136 R N 0.110 120.627 120.500 0.029 0.000 2.113 136 R HA -0.065 4.275 4.340 -0.001 0.000 0.231 136 R C 0.984 177.311 176.300 0.045 0.000 1.129 136 R CA 0.973 57.092 56.100 0.032 0.000 0.915 136 R CB -1.590 28.725 30.300 0.026 0.000 0.837 136 R HN 0.529 nan 8.270 nan 0.000 0.430 140 A N 1.753 124.594 122.820 0.035 0.000 1.927 140 A HA 0.026 4.345 4.320 -0.001 0.000 0.220 140 A C 2.136 179.692 177.584 -0.046 0.000 1.185 140 A CA 2.569 54.606 52.037 0.001 0.000 0.639 140 A CB -1.528 17.479 19.000 0.012 0.000 0.820 140 A HN 0.692 nan 8.150 nan 0.000 0.451 141 G N -0.651 108.170 108.800 0.035 0.000 2.418 141 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.217 141 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.217 141 G C 1.582 176.379 174.900 -0.172 0.000 1.158 141 G CA 0.948 46.067 45.100 0.031 0.000 0.771 141 G HN 0.427 nan 8.290 nan 0.000 0.545 142 L N 0.938 122.071 121.223 -0.151 0.000 1.961 142 L HA -0.122 4.218 4.340 -0.001 0.000 0.210 142 L C 3.411 180.247 176.870 -0.056 0.000 1.072 142 L CA 2.027 56.728 54.840 -0.231 0.000 0.749 142 L CB -0.870 40.933 42.059 -0.427 0.000 0.889 142 L HN 0.457 nan 8.230 nan 0.000 0.432 143 T N -2.903 111.668 114.554 0.028 0.000 2.977 143 T HA -0.243 4.107 4.350 -0.001 0.000 0.271 143 T C 1.853 176.546 174.700 -0.011 0.000 1.105 143 T CA 1.085 63.261 62.100 0.126 0.000 1.116 143 T CB -0.270 68.654 68.868 0.095 0.000 0.878 143 T HN 0.292 nan 8.240 nan 0.000 0.509 144 R N -0.594 119.797 120.500 -0.182 0.000 2.090 144 R HA 0.086 4.426 4.340 -0.001 0.000 0.219 144 R C 1.200 177.221 176.300 -0.465 0.000 1.100 144 R CA 0.722 56.581 56.100 -0.401 0.000 0.991 144 R CB 0.051 29.928 30.300 -0.706 0.000 0.893 144 R HN 0.493 nan 8.270 nan 0.000 0.443 145 Y N -1.439 118.781 120.300 -0.134 0.000 2.458 145 Y HA 0.309 4.859 4.550 -0.001 0.000 0.256 145 Y C -0.231 175.363 175.900 -0.510 0.000 1.159 145 Y CA -0.363 57.544 58.100 -0.322 0.000 1.261 145 Y CB 0.428 38.602 38.460 -0.477 0.000 1.119 145 Y HN -0.119 nan 8.280 nan 0.000 0.524 146 F N -0.086 119.867 119.950 0.006 0.000 2.639 146 F HA 0.571 5.098 4.527 -0.001 0.000 0.339 146 F C -2.284 173.597 175.800 0.135 0.000 1.071 146 F CA -3.073 54.950 58.000 0.038 0.000 0.994 146 F CB 0.678 39.580 39.000 -0.165 0.000 1.341 146 F HN -0.327 nan 8.300 nan 0.000 0.498 147 P HA 0.179 nan 4.420 nan 0.000 0.271 147 P C -0.743 176.694 177.300 0.229 0.000 1.226 147 P CA 0.009 63.276 63.100 0.278 0.000 0.765 147 P CB 0.481 32.325 31.700 0.239 0.000 0.835 148 T N -1.029 113.601 114.554 0.126 0.000 2.887 148 T HA 0.591 4.941 4.350 -0.001 0.000 0.292 148 T C -0.207 174.491 174.700 -0.004 0.000 1.087 148 T CA -0.856 61.239 62.100 -0.009 0.000 1.009 148 T CB 0.782 69.667 68.868 0.029 0.000 1.203 148 T HN 0.296 nan 8.240 nan 0.000 0.518 149 T N 0.386 114.902 114.554 -0.062 0.000 2.901 149 T HA 0.399 4.748 4.350 -0.001 0.000 0.301 149 T C -0.396 174.319 174.700 0.025 0.000 1.012 149 T CA -0.689 61.418 62.100 0.013 0.000 1.135 149 T CB 0.071 68.951 68.868 0.019 0.000 0.936 149 T HN 0.725 nan 8.240 nan 0.000 0.539 150 E N 2.935 123.157 120.200 0.037 0.000 2.199 150 E HA 0.384 4.733 4.350 -0.001 0.000 0.265 150 E C -0.163 176.433 176.600 -0.006 0.000 0.882 150 E CA -1.024 55.391 56.400 0.024 0.000 0.759 150 E CB 1.481 31.208 29.700 0.045 0.000 1.148 150 E HN 0.378 nan 8.360 nan 0.000 0.412 169 S N 4.328 120.080 115.700 0.086 0.000 2.626 169 S HA 0.174 4.644 4.470 -0.001 0.000 0.303 169 S C -2.738 171.862 174.600 -0.000 0.000 1.256 169 S CA -0.757 57.425 58.200 -0.029 0.000 1.069 169 S CB -0.035 63.036 63.200 -0.214 0.000 0.807 169 S HN -0.028 nan 8.310 nan 0.000 0.500 170 P HA 0.044 nan 4.420 nan 0.000 0.261 170 P C 0.558 177.859 177.300 0.001 0.000 1.183 170 P CA -0.291 62.808 63.100 -0.001 0.000 0.761 170 P CB 0.416 32.090 31.700 -0.043 0.000 0.785 171 L N 3.820 124.965 121.223 -0.130 0.000 2.209 171 L HA 0.088 4.427 4.340 -0.001 0.000 0.207 171 L C 0.651 177.134 176.870 -0.645 0.000 1.094 171 L CA 1.546 56.147 54.840 -0.398 0.000 0.790 171 L CB -0.273 41.464 42.059 -0.537 0.000 0.932 171 L HN 0.420 nan 8.230 nan 0.000 0.447 172 S N -3.505 111.952 115.700 -0.405 0.000 2.667 172 S HA 0.336 4.805 4.470 -0.001 0.000 0.292 172 S C 0.795 175.216 174.600 -0.299 0.000 1.126 172 S CA -0.635 57.407 58.200 -0.263 0.000 0.881 172 S CB 0.464 63.695 63.200 0.052 0.000 1.132 172 S HN 0.235 nan 8.310 nan 0.000 0.492 173 H N -0.124 118.840 119.070 -0.177 0.000 2.421 173 H HA 0.170 4.725 4.556 -0.001 0.000 0.298 173 H C -0.443 174.428 175.328 -0.761 0.000 1.087 173 H CA 1.306 57.038 56.048 -0.527 0.000 1.330 173 H CB -0.088 29.215 29.762 -0.765 0.000 1.388 173 H HN 0.505 nan 8.280 nan 0.000 0.526 174 F N 1.007 120.985 119.950 0.046 0.000 2.576 174 F HA 0.202 4.729 4.527 -0.001 0.000 0.313 174 F C 0.243 175.982 175.800 -0.103 0.000 1.078 174 F CA -1.415 56.564 58.000 -0.035 0.000 0.921 174 F CB 1.579 40.538 39.000 -0.068 0.000 1.232 174 F HN -0.070 nan 8.300 nan 0.000 0.459 175 D N 1.481 121.912 120.400 0.052 0.000 2.340 175 D HA 0.379 5.019 4.640 -0.001 0.000 0.251 175 D C 0.965 177.157 176.300 -0.180 0.000 1.080 175 D CA -0.198 53.749 54.000 -0.088 0.000 0.971 175 D CB 1.877 42.597 40.800 -0.132 0.000 1.137 175 D HN 0.630 nan 8.370 nan 0.000 0.475 176 A N 2.302 124.929 122.820 -0.322 0.000 1.909 176 A HA -0.309 4.011 4.320 -0.001 0.000 0.221 176 A C 2.247 179.523 177.584 -0.513 0.000 1.223 176 A CA 1.866 53.577 52.037 -0.543 0.000 0.658 176 A CB -0.672 17.686 19.000 -1.070 0.000 0.831 176 A HN 0.730 nan 8.150 nan 0.000 0.462 177 R N -1.564 118.661 120.500 -0.458 0.000 2.096 177 R HA -0.144 4.196 4.340 -0.001 0.000 0.235 177 R C 2.455 178.707 176.300 -0.080 0.000 1.127 177 R CA 1.522 57.521 56.100 -0.168 0.000 0.968 177 R CB -0.320 29.942 30.300 -0.064 0.000 0.861 177 R HN 0.531 nan 8.270 nan 0.000 0.440 178 R N 1.126 121.574 120.500 -0.086 0.000 2.081 178 R HA -0.091 4.249 4.340 -0.001 0.000 0.235 178 R C 1.977 178.261 176.300 -0.026 0.000 1.131 178 R CA 1.513 57.605 56.100 -0.013 0.000 0.960 178 R CB -0.739 29.598 30.300 0.061 0.000 0.856 178 R HN 0.028 nan 8.270 nan 0.000 0.436 179 V N 1.175 121.020 119.914 -0.115 0.000 2.358 179 V HA -0.202 3.918 4.120 -0.001 0.000 0.246 179 V C 1.760 177.762 176.094 -0.153 0.000 1.047 179 V CA 2.177 64.383 62.300 -0.157 0.000 1.035 179 V CB -0.594 31.116 31.823 -0.189 0.000 0.658 179 V HN 0.316 nan 8.190 nan 0.000 0.452 180 D N -0.440 119.817 120.400 -0.237 0.000 2.117 180 D HA -0.160 4.479 4.640 -0.001 0.000 0.197 180 D C 1.894 177.846 176.300 -0.580 0.000 0.987 180 D CA 1.180 54.880 54.000 -0.500 0.000 0.829 180 D CB -0.277 40.000 40.800 -0.873 0.000 0.961 180 D HN 0.429 nan 8.370 nan 0.000 0.460 181 F N 1.675 121.339 119.950 -0.476 0.000 2.091 181 F HA -0.247 4.279 4.527 -0.001 0.000 0.299 181 F C 2.445 178.153 175.800 -0.153 0.000 1.103 181 F CA 1.527 59.437 58.000 -0.149 0.000 1.228 181 F CB -0.240 38.763 39.000 0.006 0.000 0.984 181 F HN -0.161 nan 8.300 nan 0.000 0.477 182 S N 0.643 116.313 115.700 -0.050 0.000 2.371 182 S HA -0.072 4.398 4.470 -0.001 0.000 0.224 182 S C 2.114 176.532 174.600 -0.304 0.000 1.029 182 S CA 1.134 59.240 58.200 -0.158 0.000 0.978 182 S CB -0.463 62.777 63.200 0.067 0.000 0.833 182 S HN 0.362 nan 8.310 nan 0.000 0.466 183 L N 1.168 122.250 121.223 -0.236 0.000 2.079 183 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 183 L C 2.767 179.494 176.870 -0.238 0.000 1.081 183 L CA 1.278 55.982 54.840 -0.226 0.000 0.752 183 L CB -0.712 41.248 42.059 -0.164 0.000 0.896 183 L HN 0.328 nan 8.230 nan 0.000 0.433 184 A N -0.030 122.638 122.820 -0.255 0.000 1.902 184 A HA -0.217 4.103 4.320 -0.001 0.000 0.217 184 A C 2.318 179.722 177.584 -0.299 0.000 1.181 184 A CA 1.555 53.465 52.037 -0.211 0.000 0.623 184 A CB -0.381 18.542 19.000 -0.128 0.000 0.818 184 A HN 0.227 nan 8.150 nan 0.000 0.443 185 R N -0.392 119.809 120.500 -0.499 0.000 2.073 185 R HA 0.035 4.374 4.340 -0.001 0.000 0.234 185 R C 2.096 178.228 176.300 -0.280 0.000 1.134 185 R CA 1.163 56.909 56.100 -0.591 0.000 0.952 185 R CB -0.830 28.788 30.300 -1.136 0.000 0.850 185 R HN 0.552 nan 8.270 nan 0.000 0.433 186 L N 0.187 121.267 121.223 -0.239 0.000 1.997 186 L HA -0.308 4.031 4.340 -0.001 0.000 0.216 186 L C 2.630 179.499 176.870 -0.001 0.000 1.074 186 L CA 1.903 56.698 54.840 -0.075 0.000 0.763 186 L CB -0.342 41.553 42.059 -0.274 0.000 0.890 186 L HN 0.239 nan 8.230 nan 0.000 0.434 187 R N -0.993 119.466 120.500 -0.069 0.000 2.080 187 R HA -0.280 4.059 4.340 -0.001 0.000 0.236 187 R C 2.439 178.725 176.300 -0.024 0.000 1.137 187 R CA 2.142 58.225 56.100 -0.028 0.000 0.943 187 R CB -0.464 29.803 30.300 -0.055 0.000 0.846 187 R HN 0.421 nan 8.270 nan 0.000 0.431 188 H N -0.729 118.244 119.070 -0.162 0.000 2.289 188 H HA -0.199 4.356 4.556 -0.001 0.000 0.296 188 H C 1.605 176.893 175.328 -0.068 0.000 1.091 188 H CA 2.491 58.438 56.048 -0.169 0.000 1.274 188 H CB -0.403 29.139 29.762 -0.367 0.000 1.364 188 H HN 0.315 nan 8.280 nan 0.000 0.490 189 Y N -0.349 119.900 120.300 -0.085 0.000 2.242 189 Y HA -0.110 4.440 4.550 -0.001 0.000 0.291 189 Y C 2.968 178.813 175.900 -0.091 0.000 1.137 189 Y CA 1.668 59.709 58.100 -0.099 0.000 1.181 189 Y CB -0.699 37.766 38.460 0.008 0.000 0.989 189 Y HN 0.272 nan 8.280 nan 0.000 0.527 190 T N -1.759 112.829 114.554 0.058 0.000 2.978 190 T HA 0.123 4.473 4.350 -0.001 0.000 0.262 190 T C 1.548 175.935 174.700 -0.521 0.000 1.063 190 T CA 1.174 63.222 62.100 -0.086 0.000 1.140 190 T CB -0.677 68.309 68.868 0.196 0.000 0.886 190 T HN 0.551 nan 8.240 nan 0.000 0.470 191 G N 1.668 110.040 108.800 -0.713 0.000 2.198 191 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.257 191 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.257 191 G C 0.177 174.778 174.900 -0.497 0.000 1.042 191 G CA 0.392 44.746 45.100 -1.243 0.000 0.791 191 G HN 0.567 nan 8.290 nan 0.000 0.502 192 T N 0.057 114.489 114.554 -0.204 0.000 2.900 192 T HA 0.601 4.951 4.350 -0.001 0.000 0.303 192 T C -3.006 171.730 174.700 0.060 0.000 1.142 192 T CA -0.972 61.120 62.100 -0.014 0.000 1.007 192 T CB 3.077 72.007 68.868 0.103 0.000 1.156 192 T HN -0.013 nan 8.240 nan 0.000 0.490 193 P HA 0.177 nan 4.420 nan 0.000 0.280 193 P C 1.243 178.492 177.300 -0.085 0.000 1.244 193 P CA -0.587 62.421 63.100 -0.154 0.000 0.784 193 P CB 0.603 32.053 31.700 -0.418 0.000 0.913 194 V N 0.924 120.789 119.914 -0.082 0.000 2.867 194 V HA -0.222 3.897 4.120 -0.001 0.000 0.260 194 V C 1.229 177.267 176.094 -0.093 0.000 1.099 194 V CA 1.637 63.878 62.300 -0.098 0.000 1.122 194 V CB -1.391 30.263 31.823 -0.282 0.000 0.708 194 V HN 0.338 nan 8.190 nan 0.000 0.490 195 E N 0.252 120.334 120.200 -0.197 0.000 2.347 195 E HA -0.072 4.278 4.350 -0.001 0.000 0.196 195 E C 1.891 178.490 176.600 -0.002 0.000 1.008 195 E CA 1.460 57.766 56.400 -0.157 0.000 0.852 195 E CB -0.597 28.992 29.700 -0.185 0.000 0.783 195 E HN 0.878 nan 8.360 nan 0.000 0.505 196 H N -1.308 117.743 119.070 -0.032 0.000 2.544 196 H HA 0.132 4.687 4.556 -0.001 0.000 0.269 196 H C -0.109 175.003 175.328 -0.359 0.000 0.970 196 H CA -0.706 55.266 56.048 -0.128 0.000 1.219 196 H CB 0.115 29.798 29.762 -0.132 0.000 1.421 196 H HN 0.060 nan 8.280 nan 0.000 0.555 197 F N 2.697 122.390 119.950 -0.428 0.000 2.608 197 F HA -0.073 4.453 4.527 -0.001 0.000 0.380 197 F C 0.766 176.561 175.800 -0.008 0.000 1.083 197 F CA 0.063 57.902 58.000 -0.268 0.000 1.266 197 F CB 0.524 39.439 39.000 -0.142 0.000 1.076 197 F HN 0.155 nan 8.300 nan 0.000 0.574 198 Q N 5.280 125.229 119.800 0.248 0.000 2.205 198 Q HA 0.235 4.575 4.340 -0.001 0.000 0.249 198 Q C -1.602 174.497 176.000 0.166 0.000 0.948 198 Q CA -2.013 53.929 55.803 0.232 0.000 0.895 198 Q CB 0.818 29.742 28.738 0.310 0.000 1.249 198 Q HN 0.285 nan 8.270 nan 0.000 0.458 199 P HA -0.093 nan 4.420 nan 0.000 0.219 199 P C -0.502 176.476 177.300 -0.535 0.000 1.146 199 P CA 1.256 64.175 63.100 -0.301 0.000 0.808 199 P CB 0.184 31.579 31.700 -0.507 0.000 0.779 200 F N -0.999 119.024 119.950 0.122 0.000 2.361 200 F HA 0.290 4.817 4.527 -0.001 0.000 0.364 200 F C 0.264 176.101 175.800 0.062 0.000 1.117 200 F CA -1.136 56.921 58.000 0.094 0.000 1.071 200 F CB 0.750 39.811 39.000 0.101 0.000 1.188 200 F HN -0.413 nan 8.300 nan 0.000 0.464 201 V N 4.627 124.615 119.914 0.124 0.000 2.612 201 V HA 0.502 4.621 4.120 -0.001 0.000 0.301 201 V C -0.586 175.387 176.094 -0.201 0.000 1.046 201 V CA -0.759 61.505 62.300 -0.060 0.000 0.946 201 V CB 2.004 33.744 31.823 -0.138 0.000 1.003 201 V HN 0.440 nan 8.190 nan 0.000 0.459 202 L N 4.103 125.115 121.223 -0.351 0.000 2.381 202 L HA 0.624 4.963 4.340 -0.001 0.000 0.274 202 L C -0.973 175.661 176.870 -0.394 0.000 0.988 202 L CA -0.028 54.613 54.840 -0.331 0.000 0.824 202 L CB 1.523 43.401 42.059 -0.302 0.000 1.263 202 L HN 0.417 nan 8.230 nan 0.000 0.410 203 F N 1.445 121.324 119.950 -0.119 0.000 2.443 203 F HA 0.767 5.293 4.527 -0.001 0.000 0.335 203 F C 0.656 176.338 175.800 -0.196 0.000 1.104 203 F CA -0.644 57.267 58.000 -0.148 0.000 1.013 203 F CB 2.095 40.992 39.000 -0.173 0.000 1.136 203 F HN 0.461 nan 8.300 nan 0.000 0.470 204 T N -1.261 113.313 114.554 0.032 0.000 2.906 204 T HA 0.423 4.772 4.350 -0.001 0.000 0.295 204 T C -0.225 174.483 174.700 0.014 0.000 1.061 204 T CA -0.938 61.087 62.100 -0.126 0.000 1.000 204 T CB 1.749 70.496 68.868 -0.202 0.000 1.103 204 T HN 0.494 nan 8.240 nan 0.000 0.486 205 N N -0.243 118.465 118.700 0.014 0.000 2.235 205 N HA 0.195 4.935 4.740 -0.001 0.000 0.231 205 N C -1.000 174.737 175.510 0.377 0.000 1.177 205 N CA -0.535 52.584 53.050 0.115 0.000 0.874 205 N CB 0.176 38.627 38.487 -0.059 0.000 1.097 205 N HN 0.608 nan 8.380 nan 0.000 0.518 206 Y N -0.254 120.224 120.300 0.298 0.000 2.396 206 Y HA 0.391 4.941 4.550 -0.001 0.000 0.332 206 Y C 1.236 177.344 175.900 0.346 0.000 1.034 206 Y CA -1.438 56.914 58.100 0.420 0.000 1.057 206 Y CB 1.603 40.484 38.460 0.701 0.000 1.220 206 Y HN -0.061 nan 8.280 nan 0.000 0.440 207 T N 4.241 118.814 114.554 0.033 0.000 2.685 207 T HA -0.174 4.175 4.350 -0.001 0.000 0.268 207 T C 1.917 176.395 174.700 -0.371 0.000 1.034 207 T CA 2.184 64.145 62.100 -0.231 0.000 1.149 207 T CB 0.023 68.595 68.868 -0.494 0.000 0.860 207 T HN 0.656 nan 8.240 nan 0.000 0.449 208 R N -0.569 119.441 120.500 -0.818 0.000 2.200 208 R HA -0.096 4.244 4.340 -0.001 0.000 0.234 208 R C 2.063 178.127 176.300 -0.393 0.000 1.127 208 R CA 1.163 56.866 56.100 -0.662 0.000 0.989 208 R CB -0.394 29.363 30.300 -0.905 0.000 0.869 208 R HN 0.562 nan 8.270 nan 0.000 0.459 209 Y N -0.293 119.876 120.300 -0.220 0.000 2.314 209 Y HA -0.194 4.356 4.550 -0.001 0.000 0.293 209 Y C 2.460 178.309 175.900 -0.086 0.000 1.129 209 Y CA 1.254 59.300 58.100 -0.090 0.000 1.201 209 Y CB -0.287 38.161 38.460 -0.019 0.000 0.999 209 Y HN -0.081 nan 8.280 nan 0.000 0.541 210 V N -1.437 118.496 119.914 0.032 0.000 2.453 210 V HA -0.176 3.943 4.120 -0.001 0.000 0.247 210 V C 1.744 177.730 176.094 -0.181 0.000 1.048 210 V CA 2.138 64.357 62.300 -0.134 0.000 1.049 210 V CB -0.417 31.193 31.823 -0.355 0.000 0.672 210 V HN 0.185 nan 8.190 nan 0.000 0.457 211 D N 0.510 120.817 120.400 -0.155 0.000 2.106 211 D HA -0.214 4.425 4.640 -0.001 0.000 0.191 211 D C 2.168 178.402 176.300 -0.109 0.000 0.997 211 D CA 2.161 56.072 54.000 -0.149 0.000 0.834 211 D CB -0.298 40.401 40.800 -0.168 0.000 0.956 211 D HN 0.583 nan 8.370 nan 0.000 0.448 212 E N -0.412 119.732 120.200 -0.093 0.000 2.153 212 E HA -0.125 4.225 4.350 -0.001 0.000 0.194 212 E C 1.741 178.372 176.600 0.052 0.000 0.988 212 E CA 0.354 56.725 56.400 -0.048 0.000 0.811 212 E CB -0.322 29.320 29.700 -0.096 0.000 0.746 212 E HN 0.248 nan 8.360 nan 0.000 0.466 213 F N -0.462 119.431 119.950 -0.096 0.000 2.098 213 F HA -0.094 4.433 4.527 -0.001 0.000 0.294 213 F C 2.011 177.806 175.800 -0.008 0.000 1.107 213 F CA 0.918 58.895 58.000 -0.039 0.000 1.234 213 F CB -0.549 38.395 39.000 -0.093 0.000 1.002 213 F HN -0.127 nan 8.300 nan 0.000 0.472 214 V N 1.607 121.409 119.914 -0.188 0.000 2.332 214 V HA -0.332 3.788 4.120 -0.001 0.000 0.248 214 V C 2.650 178.605 176.094 -0.232 0.000 1.055 214 V CA 2.333 64.451 62.300 -0.304 0.000 1.038 214 V CB -0.830 30.816 31.823 -0.295 0.000 0.651 214 V HN 0.352 nan 8.190 nan 0.000 0.450 215 R N -1.005 119.415 120.500 -0.135 0.000 2.096 215 R HA -0.284 4.056 4.340 -0.001 0.000 0.229 215 R C 2.219 178.466 176.300 -0.087 0.000 1.134 215 R CA 2.654 58.699 56.100 -0.093 0.000 0.917 215 R CB -0.702 29.570 30.300 -0.047 0.000 0.832 215 R HN 0.592 nan 8.270 nan 0.000 0.430 216 W N 1.192 122.353 121.300 -0.231 0.000 2.313 216 W HA -0.138 4.522 4.660 -0.001 0.000 0.293 216 W C 1.736 178.059 176.519 -0.327 0.000 1.216 216 W CA 2.085 59.290 57.345 -0.233 0.000 1.223 216 W CB -0.642 28.697 29.460 -0.202 0.000 1.138 216 W HN 0.333 nan 8.180 nan 0.000 0.535 217 G N -0.188 108.346 108.800 -0.443 0.000 2.434 217 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.214 217 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.214 217 G C 1.421 176.002 174.900 -0.533 0.000 1.202 217 G CA 1.529 46.201 45.100 -0.713 0.000 0.788 217 G HN 0.357 nan 8.290 nan 0.000 0.539 218 C N 0.642 119.727 119.300 -0.360 0.000 2.391 218 C HA -0.117 4.343 4.460 -0.001 0.000 0.276 218 C C 3.423 178.257 174.990 -0.260 0.000 1.217 218 C CA 1.585 60.447 59.018 -0.260 0.000 1.766 218 C CB -0.986 26.645 27.740 -0.183 0.000 2.046 218 C HN 0.542 nan 8.230 nan 0.000 0.475 219 S N -0.161 115.365 115.700 -0.290 0.000 2.359 219 S HA -0.232 4.238 4.470 -0.001 0.000 0.224 219 S C 1.965 176.373 174.600 -0.321 0.000 1.035 219 S CA 1.751 59.791 58.200 -0.267 0.000 1.018 219 S CB -0.351 62.696 63.200 -0.255 0.000 0.876 219 S HN 0.617 nan 8.310 nan 0.000 0.448 220 Q N 0.900 120.392 119.800 -0.513 0.000 2.096 220 Q HA -0.043 4.296 4.340 -0.001 0.000 0.204 220 Q C 2.294 178.148 176.000 -0.242 0.000 0.982 220 Q CA 1.605 57.134 55.803 -0.455 0.000 0.850 220 Q CB -0.769 27.533 28.738 -0.727 0.000 0.901 220 Q HN 0.678 nan 8.270 nan 0.000 0.422 221 I N 0.133 120.557 120.570 -0.243 0.000 2.163 221 I HA -0.308 3.862 4.170 -0.001 0.000 0.243 221 I C 1.924 177.968 176.117 -0.122 0.000 1.085 221 I CA 0.783 61.989 61.300 -0.158 0.000 1.347 221 I CB -0.277 37.618 38.000 -0.175 0.000 1.044 221 I HN 0.166 nan 8.210 nan 0.000 0.408 222 L N 0.243 121.388 121.223 -0.131 0.000 2.017 222 L HA -0.161 4.179 4.340 -0.001 0.000 0.208 222 L C 1.191 178.010 176.870 -0.085 0.000 1.073 222 L CA 1.431 56.213 54.840 -0.097 0.000 0.745 222 L CB -1.136 40.865 42.059 -0.097 0.000 0.894 222 L HN 0.232 nan 8.230 nan 0.000 0.432 223 D N 0.389 120.729 120.400 -0.100 0.000 2.451 223 D HA -0.034 4.605 4.640 -0.001 0.000 0.254 223 D C -1.808 174.451 176.300 -0.069 0.000 1.204 223 D CA -1.419 52.533 54.000 -0.080 0.000 0.896 223 D CB 1.199 41.946 40.800 -0.089 0.000 1.136 223 D HN 0.041 nan 8.370 nan 0.000 0.499 224 P HA 0.003 nan 4.420 nan 0.000 0.239 224 P C 0.241 177.514 177.300 -0.046 0.000 1.184 224 P CA 0.501 63.574 63.100 -0.045 0.000 0.760 224 P CB 0.388 32.067 31.700 -0.035 0.000 0.884 225 D N -1.822 118.548 120.400 -0.049 0.000 2.355 225 D HA 0.017 4.656 4.640 -0.001 0.000 0.206 225 D C 0.720 176.981 176.300 -0.066 0.000 1.010 225 D CA 0.542 54.513 54.000 -0.048 0.000 0.875 225 D CB -0.035 40.744 40.800 -0.036 0.000 0.966 225 D HN 0.069 nan 8.370 nan 0.000 0.512 226 S N 1.315 116.970 115.700 -0.074 0.000 2.549 226 S HA 0.104 4.574 4.470 -0.001 0.000 0.283 226 S C -1.687 172.817 174.600 -0.160 0.000 1.320 226 S CA -1.131 57.009 58.200 -0.099 0.000 1.058 226 S CB 1.572 64.733 63.200 -0.064 0.000 0.882 226 S HN -0.189 nan 8.310 nan 0.000 0.498 227 P HA 0.041 nan 4.420 nan 0.000 0.229 227 P C -0.737 176.365 177.300 -0.330 0.000 1.160 227 P CA 0.604 63.505 63.100 -0.332 0.000 0.777 227 P CB -0.014 31.429 31.700 -0.429 0.000 0.814 228 Y N 0.752 120.995 120.300 -0.095 0.000 2.587 228 Y HA 0.054 4.604 4.550 -0.001 0.000 0.344 228 Y C 1.826 177.645 175.900 -0.136 0.000 1.061 228 Y CA -0.152 57.873 58.100 -0.125 0.000 1.370 228 Y CB -0.559 37.770 38.460 -0.218 0.000 1.163 228 Y HN 0.017 nan 8.280 nan 0.000 0.527 229 I N -0.456 120.123 120.570 0.016 0.000 4.070 229 I HA 0.661 4.830 4.170 -0.001 0.000 0.328 229 I C 0.517 176.592 176.117 -0.070 0.000 1.298 229 I CA -0.019 61.270 61.300 -0.019 0.000 1.173 229 I CB 0.465 38.473 38.000 0.013 0.000 1.051 229 I HN 0.434 nan 8.210 nan 0.000 0.409 230 A N 1.430 124.162 122.820 -0.148 0.000 2.606 230 A HA 0.768 5.087 4.320 -0.001 0.000 0.293 230 A C -1.896 175.387 177.584 -0.502 0.000 1.082 230 A CA -0.487 51.292 52.037 -0.431 0.000 0.685 230 A CB 1.934 20.577 19.000 -0.596 0.000 1.284 230 A HN 0.238 nan 8.150 nan 0.000 0.408 231 L N 1.049 121.849 121.223 -0.706 0.000 2.471 231 L HA 0.618 4.957 4.340 -0.001 0.000 0.263 231 L C -0.116 176.452 176.870 -0.504 0.000 0.985 231 L CA 0.105 54.672 54.840 -0.456 0.000 0.868 231 L CB 1.533 43.416 42.059 -0.294 0.000 1.203 231 L HN 0.701 nan 8.230 nan 0.000 0.429 232 S N 3.871 119.339 115.700 -0.387 0.000 2.528 232 S HA 0.538 5.008 4.470 -0.001 0.000 0.277 232 S C -0.284 174.276 174.600 -0.066 0.000 1.297 232 S CA -0.310 57.791 58.200 -0.165 0.000 1.052 232 S CB 0.003 63.248 63.200 0.074 0.000 0.917 232 S HN 0.779 nan 8.310 nan 0.000 0.492 233 C N 3.874 123.127 119.300 -0.079 0.000 2.493 233 C HA 0.798 5.258 4.460 -0.001 0.000 0.326 233 C C 0.775 175.478 174.990 -0.478 0.000 1.200 233 C CA -1.160 57.690 59.018 -0.279 0.000 1.739 233 C CB 0.557 28.325 27.740 0.045 0.000 2.300 233 C HN 1.020 nan 8.230 nan 0.000 0.500 234 A N 1.701 123.885 122.820 -1.060 0.000 2.524 234 A HA 0.486 4.805 4.320 -0.001 0.000 0.250 234 A C 1.311 178.645 177.584 -0.418 0.000 1.078 234 A CA 0.991 52.498 52.037 -0.884 0.000 0.761 234 A CB -0.709 17.497 19.000 -1.323 0.000 1.012 234 A HN 2.209 nan 8.150 nan 0.000 0.500 235 G N 0.991 109.646 108.800 -0.242 0.000 2.352 235 G HA2 0.229 4.188 3.960 -0.001 0.000 0.204 235 G HA3 0.229 4.188 3.960 -0.001 0.000 0.204 235 G C 1.368 176.279 174.900 0.018 0.000 1.004 235 G CA 0.902 46.011 45.100 0.014 0.000 0.648 235 G HN 2.618 nan 8.290 nan 0.000 0.491 236 G N -0.114 108.681 108.800 -0.008 0.000 2.905 236 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.196 236 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.196 236 G C 0.077 175.046 174.900 0.114 0.000 1.044 236 G CA 0.497 45.633 45.100 0.061 0.000 0.778 236 G HN 1.146 nan 8.290 nan 0.000 0.474 237 N N 1.024 119.778 118.700 0.091 0.000 2.217 237 N HA 0.233 4.972 4.740 -0.001 0.000 0.268 237 N C -0.431 175.181 175.510 0.171 0.000 1.290 237 N CA 0.666 53.789 53.050 0.122 0.000 0.831 237 N CB 0.192 38.732 38.487 0.089 0.000 1.057 237 N HN 0.430 nan 8.380 nan 0.000 0.481 238 W N 6.069 127.372 121.300 0.005 0.000 2.362 238 W HA 0.496 5.156 4.660 -0.001 0.000 0.316 238 W C -1.530 174.980 176.519 -0.015 0.000 1.024 238 W CA -0.603 56.731 57.345 -0.018 0.000 1.270 238 W CB 0.435 29.881 29.460 -0.024 0.000 1.273 238 W HN 0.337 nan 8.180 nan 0.000 0.424 239 I N 5.903 126.232 120.570 -0.401 0.000 2.354 239 I HA 0.257 4.427 4.170 -0.001 0.000 0.292 239 I C 0.425 176.311 176.117 -0.384 0.000 0.989 239 I CA -0.128 61.015 61.300 -0.261 0.000 1.188 239 I CB 2.233 40.126 38.000 -0.178 0.000 1.342 239 I HN 0.249 nan 8.210 nan 0.000 0.457 240 T N 3.330 117.802 114.554 -0.137 0.000 2.888 240 T HA 0.553 4.903 4.350 -0.001 0.000 0.288 240 T C 1.094 175.769 174.700 -0.041 0.000 1.063 240 T CA 0.196 62.255 62.100 -0.069 0.000 1.010 240 T CB 1.738 70.684 68.868 0.130 0.000 1.214 240 T HN 0.620 nan 8.240 nan 0.000 0.533 241 A N 1.176 123.979 122.820 -0.029 0.000 1.915 241 A HA -0.081 4.238 4.320 -0.001 0.000 0.220 241 A C 1.100 178.673 177.584 -0.017 0.000 1.198 241 A CA 2.081 54.099 52.037 -0.032 0.000 0.647 241 A CB -0.660 18.328 19.000 -0.020 0.000 0.825 241 A HN 0.822 nan 8.150 nan 0.000 0.456 242 E N 0.556 120.761 120.200 0.008 0.000 2.373 242 E HA 0.328 4.677 4.350 -0.001 0.000 0.233 242 E C -1.230 175.384 176.600 0.024 0.000 1.035 242 E CA -0.240 56.167 56.400 0.012 0.000 0.930 242 E CB -0.203 29.509 29.700 0.018 0.000 1.278 242 E HN 0.135 nan 8.360 nan 0.000 0.452 243 T N 2.126 116.687 114.554 0.012 0.000 2.841 243 T HA 0.190 4.540 4.350 -0.001 0.000 0.285 243 T C -0.482 174.224 174.700 0.009 0.000 0.991 243 T CA -0.806 61.307 62.100 0.022 0.000 0.966 243 T CB 1.617 70.497 68.868 0.019 0.000 0.962 243 T HN 0.196 nan 8.240 nan 0.000 0.438 244 E N 2.239 122.448 120.200 0.016 0.000 2.265 244 E HA 0.410 4.759 4.350 -0.001 0.000 0.272 244 E C 0.492 177.097 176.600 0.009 0.000 1.067 244 E CA -0.099 56.307 56.400 0.010 0.000 0.900 244 E CB 0.630 30.338 29.700 0.013 0.000 1.017 244 E HN 1.011 nan 8.360 nan 0.000 0.431 245 A N 4.992 127.813 122.820 0.001 0.000 2.183 245 A HA -0.117 4.203 4.320 -0.001 0.000 0.278 245 A C -1.991 175.593 177.584 0.001 0.000 1.404 245 A CA -0.313 51.724 52.037 -0.000 0.000 0.737 245 A CB -1.294 17.709 19.000 0.006 0.000 1.172 245 A HN 0.403 nan 8.150 nan 0.000 0.338 246 P HA 0.263 nan 4.420 nan 0.000 0.246 246 P C 0.586 177.880 177.300 -0.010 0.000 1.675 246 P CA 0.551 63.642 63.100 -0.016 0.000 0.908 246 P CB 0.351 32.026 31.700 -0.042 0.000 1.890 247 E N -0.025 120.179 120.200 0.007 0.000 2.307 247 E HA -0.039 4.310 4.350 -0.001 0.000 0.195 247 E C 0.968 177.592 176.600 0.040 0.000 0.975 247 E CA 0.650 57.059 56.400 0.016 0.000 0.878 247 E CB -0.174 29.536 29.700 0.016 0.000 0.845 247 E HN 0.212 nan 8.360 nan 0.000 0.488 248 E N 0.340 120.569 120.200 0.048 0.000 2.382 248 E HA 0.104 4.454 4.350 -0.001 0.000 0.190 248 E C 1.177 177.835 176.600 0.096 0.000 1.125 248 E CA 0.388 56.831 56.400 0.072 0.000 0.929 248 E CB -0.150 29.589 29.700 0.065 0.000 1.053 248 E HN 0.252 nan 8.360 nan 0.000 0.475 249 A N 0.432 123.304 122.820 0.086 0.000 1.898 249 A HA -0.056 4.264 4.320 -0.001 0.000 0.216 249 A C 1.358 179.090 177.584 0.248 0.000 1.181 249 A CA 0.789 52.899 52.037 0.121 0.000 0.620 249 A CB 0.024 19.046 19.000 0.035 0.000 0.819 249 A HN 0.285 nan 8.150 nan 0.000 0.442 250 I N 0.625 121.308 120.570 0.189 0.000 3.004 250 I HA 0.099 4.269 4.170 -0.001 0.000 0.328 250 I C 0.402 176.687 176.117 0.280 0.000 1.296 250 I CA -0.336 61.128 61.300 0.273 0.000 1.005 250 I CB 0.470 38.580 38.000 0.183 0.000 1.928 250 I HN 0.179 nan 8.210 nan 0.000 0.545 251 S N 1.240 117.073 115.700 0.221 0.000 2.626 251 S HA -0.094 4.375 4.470 -0.001 0.000 0.303 251 S C 1.135 175.874 174.600 0.232 0.000 1.256 251 S CA 0.071 58.376 58.200 0.175 0.000 1.069 251 S CB 0.429 63.700 63.200 0.118 0.000 0.807 251 S HN 0.395 nan 8.310 nan 0.000 0.500 252 D N 3.313 123.856 120.400 0.240 0.000 2.219 252 D HA -0.056 4.584 4.640 -0.001 0.000 0.205 252 D C 1.608 178.068 176.300 0.267 0.000 0.970 252 D CA 0.612 54.803 54.000 0.318 0.000 0.851 252 D CB -0.154 40.777 40.800 0.218 0.000 0.943 252 D HN 0.545 nan 8.370 nan 0.000 0.488 253 L N 0.233 121.551 121.223 0.157 0.000 2.450 253 L HA -0.009 4.330 4.340 -0.001 0.000 0.224 253 L C 1.887 178.793 176.870 0.061 0.000 1.149 253 L CA 0.829 55.727 54.840 0.097 0.000 0.816 253 L CB -0.467 41.625 42.059 0.056 0.000 0.932 253 L HN -0.058 nan 8.230 nan 0.000 0.449 254 A N -0.901 121.957 122.820 0.064 0.000 1.858 254 A HA -0.218 4.102 4.320 -0.001 0.000 0.216 254 A C 2.006 179.547 177.584 -0.071 0.000 1.190 254 A CA 1.625 53.635 52.037 -0.045 0.000 0.617 254 A CB -1.153 17.710 19.000 -0.228 0.000 0.827 254 A HN 0.637 nan 8.150 nan 0.000 0.443 255 W N 0.172 121.560 121.300 0.147 0.000 2.632 255 W HA -0.038 4.622 4.660 -0.001 0.000 0.248 255 W C 2.015 178.573 176.519 0.065 0.000 1.259 255 W CA 1.428 58.849 57.345 0.127 0.000 1.288 255 W CB -0.110 29.431 29.460 0.135 0.000 1.136 255 W HN 0.527 nan 8.180 nan 0.000 0.640 256 K N 0.544 121.045 120.400 0.169 0.000 2.313 256 K HA -0.017 4.302 4.320 -0.001 0.000 0.197 256 K C 1.798 178.374 176.600 -0.041 0.000 1.061 256 K CA 0.499 56.836 56.287 0.083 0.000 0.980 256 K CB 0.169 32.711 32.500 0.071 0.000 0.888 256 K HN -0.087 nan 8.250 nan 0.000 0.502 257 K N -0.385 119.905 120.400 -0.183 0.000 2.262 257 K HA 0.032 4.351 4.320 -0.001 0.000 0.200 257 K C -0.302 175.887 176.600 -0.685 0.000 1.049 257 K CA 0.566 56.577 56.287 -0.460 0.000 0.979 257 K CB 0.275 32.382 32.500 -0.654 0.000 0.773 257 K HN 0.220 nan 8.250 nan 0.000 0.474 258 H N 0.145 119.156 119.070 -0.100 0.000 2.609 258 H HA 0.207 4.762 4.556 -0.001 0.000 0.344 258 H C -0.615 174.695 175.328 -0.030 0.000 1.040 258 H CA -0.757 55.212 56.048 -0.131 0.000 1.216 258 H CB 1.539 31.183 29.762 -0.198 0.000 1.529 258 H HN -0.062 nan 8.280 nan 0.000 0.519 262 A N 1.328 123.749 122.820 -0.665 0.000 2.350 262 A HA 0.944 5.263 4.320 -0.001 0.000 0.318 262 A C -1.652 175.379 177.584 -0.921 0.000 1.132 262 A CA -0.535 51.170 52.037 -0.554 0.000 0.811 262 A CB 1.533 20.230 19.000 -0.505 0.000 1.313 262 A HN 0.460 nan 8.150 nan 0.000 0.454 263 W N 1.654 122.594 121.300 -0.599 0.000 3.036 263 W HA 0.316 4.976 4.660 -0.001 0.000 0.337 263 W C -1.116 175.119 176.519 -0.474 0.000 1.055 263 W CA -0.321 56.791 57.345 -0.388 0.000 1.248 263 W CB 1.362 30.837 29.460 0.024 0.000 1.335 263 W HN 0.721 nan 8.180 nan 0.000 0.446 264 H N 4.026 123.150 119.070 0.090 0.000 2.459 264 H HA 0.375 4.931 4.556 -0.001 0.000 0.332 264 H C -0.327 175.037 175.328 0.060 0.000 1.094 264 H CA -0.599 55.482 56.048 0.055 0.000 1.224 264 H CB 2.836 32.555 29.762 -0.072 0.000 1.449 264 H HN 0.186 nan 8.280 nan 0.000 0.484 265 L N 5.310 126.669 121.223 0.227 0.000 2.360 265 L HA 0.228 4.568 4.340 -0.001 0.000 0.265 265 L C -0.389 176.613 176.870 0.220 0.000 1.066 265 L CA -0.728 54.159 54.840 0.078 0.000 0.929 265 L CB -0.076 41.924 42.059 -0.099 0.000 1.306 265 L HN 0.410 nan 8.230 nan 0.000 0.434 266 I N 2.280 122.916 120.570 0.109 0.000 2.779 266 I HA 0.157 4.326 4.170 -0.001 0.000 0.285 266 I C 0.997 177.211 176.117 0.161 0.000 1.134 266 I CA 0.476 61.862 61.300 0.144 0.000 1.398 266 I CB 1.318 39.362 38.000 0.072 0.000 1.404 266 I HN 0.484 nan 8.210 nan 0.000 0.587 267 T N 1.227 115.862 114.554 0.135 0.000 2.906 267 T HA 0.694 5.043 4.350 -0.001 0.000 0.295 267 T C 0.791 175.527 174.700 0.059 0.000 1.075 267 T CA -0.302 61.827 62.100 0.048 0.000 1.005 267 T CB 1.597 70.443 68.868 -0.035 0.000 1.136 267 T HN 0.605 nan 8.240 nan 0.000 0.498 268 A N 1.656 124.493 122.820 0.030 0.000 1.884 268 A HA -0.144 4.175 4.320 -0.001 0.000 0.219 268 A C 1.788 179.402 177.584 0.050 0.000 1.197 268 A CA 2.248 54.310 52.037 0.041 0.000 0.637 268 A CB -1.161 17.850 19.000 0.019 0.000 0.827 268 A HN 0.998 nan 8.150 nan 0.000 0.450 269 D N -1.220 119.205 120.400 0.042 0.000 2.324 269 D HA 0.250 4.890 4.640 -0.001 0.000 0.235 269 D C 1.000 177.348 176.300 0.080 0.000 1.095 269 D CA 0.679 54.711 54.000 0.053 0.000 0.871 269 D CB -1.106 39.720 40.800 0.042 0.000 0.906 269 D HN 0.933 nan 8.370 nan 0.000 0.522 270 G N 1.201 110.061 108.800 0.099 0.000 2.338 270 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.296 270 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.296 270 G C 0.233 175.239 174.900 0.176 0.000 1.040 270 G CA -0.061 45.118 45.100 0.131 0.000 1.004 270 G HN 0.369 nan 8.290 nan 0.000 0.509 271 Q N -0.549 119.373 119.800 0.202 0.000 2.129 271 Q HA 0.330 4.670 4.340 -0.001 0.000 0.274 271 Q C 1.364 177.571 176.000 0.346 0.000 0.854 271 Q CA 0.309 56.304 55.803 0.321 0.000 1.123 271 Q CB 0.736 29.617 28.738 0.238 0.000 1.226 271 Q HN 0.613 nan 8.270 nan 0.000 0.454 272 G N 0.580 109.595 108.800 0.360 0.000 2.485 272 G HA2 0.532 4.492 3.960 -0.001 0.000 0.260 272 G HA3 0.532 4.492 3.960 -0.001 0.000 0.260 272 G C -0.119 175.090 174.900 0.514 0.000 1.459 272 G CA -0.364 45.026 45.100 0.483 0.000 1.060 272 G HN 0.226 nan 8.290 nan 0.000 0.546 273 I N -0.320 120.530 120.570 0.467 0.000 2.447 273 I HA 0.267 4.436 4.170 -0.001 0.000 0.287 273 I C -0.471 175.833 176.117 0.313 0.000 1.023 273 I CA -0.367 61.164 61.300 0.385 0.000 1.083 273 I CB 2.441 40.658 38.000 0.362 0.000 1.245 273 I HN 0.225 nan 8.210 nan 0.000 0.434 274 T N 7.051 121.722 114.554 0.194 0.000 2.829 274 T HA 0.561 4.911 4.350 -0.001 0.000 0.282 274 T C -0.611 173.979 174.700 -0.182 0.000 0.990 274 T CA -0.319 61.816 62.100 0.058 0.000 1.028 274 T CB 1.300 70.265 68.868 0.162 0.000 0.951 274 T HN 0.359 nan 8.240 nan 0.000 0.460 275 L N 4.508 125.522 121.223 -0.347 0.000 2.376 275 L HA 0.755 5.095 4.340 -0.001 0.000 0.275 275 L C -1.370 175.388 176.870 -0.187 0.000 0.987 275 L CA -0.670 53.909 54.840 -0.435 0.000 0.828 275 L CB 1.149 42.622 42.059 -0.977 0.000 1.249 275 L HN 0.385 nan 8.230 nan 0.000 0.409 276 V N 3.503 123.375 119.914 -0.070 0.000 2.513 276 V HA 0.387 4.507 4.120 -0.001 0.000 0.299 276 V C -0.349 175.858 176.094 0.190 0.000 1.035 276 V CA -0.701 61.663 62.300 0.106 0.000 0.889 276 V CB 1.788 33.757 31.823 0.244 0.000 0.988 276 V HN 0.784 nan 8.190 nan 0.000 0.440 277 N N 3.601 122.445 118.700 0.239 0.000 2.678 277 N HA 0.285 5.024 4.740 -0.001 0.000 0.231 277 N C 0.928 176.566 175.510 0.213 0.000 1.038 277 N CA -0.510 52.702 53.050 0.269 0.000 0.932 277 N CB 0.519 39.276 38.487 0.449 0.000 1.176 277 N HN 0.756 nan 8.380 nan 0.000 0.511 278 I N 0.186 120.834 120.570 0.129 0.000 3.176 278 I HA 0.257 4.427 4.170 -0.001 0.000 0.275 278 I C 1.039 177.176 176.117 0.033 0.000 1.298 278 I CA 0.223 61.534 61.300 0.018 0.000 1.445 278 I CB -0.930 36.973 38.000 -0.161 0.000 1.075 278 I HN 0.496 nan 8.210 nan 0.000 0.482 279 G N 1.043 109.911 108.800 0.113 0.000 2.542 279 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.235 279 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.235 279 G C -0.559 174.385 174.900 0.072 0.000 1.286 279 G CA -0.141 45.036 45.100 0.128 0.000 0.904 279 G HN 0.387 nan 8.290 nan 0.000 0.577 280 V N 0.846 120.801 119.914 0.068 0.000 2.628 280 V HA 0.878 4.998 4.120 -0.001 0.000 0.306 280 V C 0.717 176.818 176.094 0.011 0.000 1.045 280 V CA 1.428 63.752 62.300 0.041 0.000 0.905 280 V CB 1.190 33.066 31.823 0.088 0.000 0.997 280 V HN 2.963 nan 8.190 nan 0.000 0.436 281 G N 5.919 114.708 108.800 -0.019 0.000 2.592 281 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.685 281 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.685 281 G C -2.859 171.997 174.900 -0.073 0.000 1.278 281 G CA -0.188 44.896 45.100 -0.027 0.000 0.822 281 G HN 0.547 nan 8.290 nan 0.000 0.652 282 P HA 0.073 nan 4.420 nan 0.000 0.222 282 P C 2.049 179.288 177.300 -0.102 0.000 1.153 282 P CA 1.468 64.505 63.100 -0.105 0.000 0.798 282 P CB 0.269 31.913 31.700 -0.092 0.000 0.796 283 S N -0.495 115.165 115.700 -0.066 0.000 2.359 283 S HA -0.193 4.277 4.470 -0.001 0.000 0.224 283 S C 1.814 176.349 174.600 -0.108 0.000 1.035 283 S CA 1.517 59.682 58.200 -0.059 0.000 1.018 283 S CB -1.151 62.036 63.200 -0.022 0.000 0.876 283 S HN 0.319 nan 8.310 nan 0.000 0.448 284 N N 1.021 119.647 118.700 -0.123 0.000 2.106 284 N HA -0.069 4.671 4.740 -0.001 0.000 0.188 284 N C 2.053 177.408 175.510 -0.258 0.000 1.029 284 N CA 0.929 53.870 53.050 -0.183 0.000 0.848 284 N CB -0.252 38.150 38.487 -0.141 0.000 1.007 284 N HN 0.383 nan 8.380 nan 0.000 0.423 285 A N 1.957 124.613 122.820 -0.272 0.000 1.917 285 A HA -0.245 4.074 4.320 -0.001 0.000 0.219 285 A C 2.099 179.458 177.584 -0.375 0.000 1.182 285 A CA 1.548 53.341 52.037 -0.405 0.000 0.633 285 A CB -0.536 18.249 19.000 -0.358 0.000 0.819 285 A HN 0.252 nan 8.150 nan 0.000 0.448 286 K N -1.116 119.140 120.400 -0.240 0.000 1.984 286 K HA -0.135 4.184 4.320 -0.001 0.000 0.209 286 K C 2.098 178.595 176.600 -0.171 0.000 1.046 286 K CA 1.896 58.084 56.287 -0.163 0.000 0.934 286 K CB -0.493 31.949 32.500 -0.096 0.000 0.717 286 K HN 0.421 nan 8.250 nan 0.000 0.438 287 T N 1.884 116.326 114.554 -0.186 0.000 2.665 287 T HA -0.206 4.144 4.350 -0.001 0.000 0.268 287 T C 1.810 176.353 174.700 -0.263 0.000 1.035 287 T CA 1.663 63.635 62.100 -0.214 0.000 1.151 287 T CB -0.283 68.449 68.868 -0.227 0.000 0.862 287 T HN 0.248 nan 8.240 nan 0.000 0.438 288 I N 0.618 121.020 120.570 -0.280 0.000 2.286 288 I HA -0.109 4.061 4.170 -0.001 0.000 0.248 288 I C 2.290 178.287 176.117 -0.200 0.000 1.115 288 I CA 0.859 62.036 61.300 -0.205 0.000 1.392 288 I CB -0.431 37.420 38.000 -0.250 0.000 1.065 288 I HN 0.299 nan 8.210 nan 0.000 0.418 289 C N 0.378 119.491 119.300 -0.312 0.000 2.450 289 C HA -0.084 4.376 4.460 -0.001 0.000 0.279 289 C C 2.336 177.300 174.990 -0.043 0.000 1.335 289 C CA 0.511 59.394 59.018 -0.225 0.000 1.749 289 C CB -1.197 26.406 27.740 -0.228 0.000 1.963 289 C HN 0.501 nan 8.230 nan 0.000 0.501 290 D N 0.236 120.551 120.400 -0.142 0.000 2.133 290 D HA -0.126 4.513 4.640 -0.001 0.000 0.195 290 D C 1.945 177.954 176.300 -0.485 0.000 0.997 290 D CA 1.449 55.277 54.000 -0.287 0.000 0.840 290 D CB -0.396 40.185 40.800 -0.364 0.000 0.947 290 D HN 0.611 nan 8.370 nan 0.000 0.452 291 H N -0.487 118.498 119.070 -0.140 0.000 2.355 291 H HA 0.038 4.593 4.556 -0.001 0.000 0.303 291 H C 2.161 177.354 175.328 -0.226 0.000 1.061 291 H CA 0.175 56.110 56.048 -0.189 0.000 1.368 291 H CB -0.677 29.030 29.762 -0.092 0.000 1.412 291 H HN 0.062 nan 8.280 nan 0.000 0.523 292 L N 1.696 122.922 121.223 0.005 0.000 2.189 292 L HA -0.100 4.240 4.340 -0.001 0.000 0.214 292 L C 2.407 179.316 176.870 0.064 0.000 1.097 292 L CA 1.502 56.373 54.840 0.052 0.000 0.764 292 L CB -0.946 41.265 42.059 0.252 0.000 0.900 292 L HN 0.209 nan 8.230 nan 0.000 0.436 293 A N -0.893 121.915 122.820 -0.020 0.000 1.978 293 A HA -0.195 4.124 4.320 -0.001 0.000 0.220 293 A C 2.276 179.675 177.584 -0.307 0.000 1.170 293 A CA 2.061 54.004 52.037 -0.156 0.000 0.636 293 A CB -1.231 17.354 19.000 -0.692 0.000 0.810 293 A HN 0.513 nan 8.150 nan 0.000 0.448 294 V N -2.645 116.940 119.914 -0.550 0.000 2.970 294 V HA -0.001 4.118 4.120 -0.001 0.000 0.260 294 V C 1.806 177.799 176.094 -0.167 0.000 1.100 294 V CA 1.574 63.560 62.300 -0.523 0.000 1.122 294 V CB -0.706 30.786 31.823 -0.553 0.000 0.721 294 V HN 0.443 nan 8.190 nan 0.000 0.483 295 L N -0.138 121.011 121.223 -0.124 0.000 2.599 295 L HA 0.282 4.622 4.340 -0.001 0.000 0.230 295 L C 0.854 177.649 176.870 -0.125 0.000 1.141 295 L CA -0.115 54.688 54.840 -0.062 0.000 0.877 295 L CB -0.307 41.675 42.059 -0.129 0.000 1.009 295 L HN 0.330 nan 8.230 nan 0.000 0.447 296 R N -1.147 119.259 120.500 -0.156 0.000 3.188 296 R HA -0.149 4.190 4.340 -0.001 0.000 0.247 296 R C -2.222 173.984 176.300 -0.156 0.000 0.918 296 R CA 0.036 56.020 56.100 -0.192 0.000 0.629 296 R CB -2.147 27.906 30.300 -0.413 0.000 1.087 296 R HN 0.245 nan 8.270 nan 0.000 0.462 297 P HA 0.017 nan 4.420 nan 0.000 0.270 297 P C 0.716 177.905 177.300 -0.186 0.000 1.227 297 P CA -0.224 62.802 63.100 -0.123 0.000 0.788 297 P CB 0.540 32.232 31.700 -0.013 0.000 0.926 298 D N -0.686 119.547 120.400 -0.278 0.000 2.271 298 D HA 0.092 4.731 4.640 -0.001 0.000 0.206 298 D C 0.261 176.424 176.300 -0.228 0.000 0.967 298 D CA 0.979 54.852 54.000 -0.212 0.000 0.867 298 D CB 0.455 40.979 40.800 -0.460 0.000 0.960 298 D HN 0.083 nan 8.370 nan 0.000 0.509 299 V N 0.198 119.982 119.914 -0.216 0.000 3.088 299 V HA 0.395 4.514 4.120 -0.001 0.000 0.272 299 V C -2.187 173.939 176.094 0.054 0.000 1.611 299 V CA -0.964 61.257 62.300 -0.130 0.000 0.990 299 V CB 1.457 33.286 31.823 0.010 0.000 1.234 299 V HN 0.136 nan 8.190 nan 0.000 0.453 300 W N 6.303 127.636 121.300 0.054 0.000 2.883 300 W HA 0.897 5.556 4.660 -0.001 0.000 0.335 300 W C -2.018 174.552 176.519 0.086 0.000 1.083 300 W CA -1.409 55.924 57.345 -0.020 0.000 1.233 300 W CB 0.752 30.178 29.460 -0.056 0.000 1.412 300 W HN 0.514 nan 8.180 nan 0.000 0.490 304 G N 3.833 112.560 108.800 -0.120 0.000 2.721 304 G HA2 0.676 4.635 3.960 -0.001 0.000 0.296 304 G HA3 0.676 4.635 3.960 -0.001 0.000 0.296 304 G C -1.055 173.985 174.900 0.232 0.000 1.383 304 G CA -0.615 44.426 45.100 -0.099 0.000 0.788 304 G HN 0.650 nan 8.290 nan 0.000 0.500 305 H N -2.449 116.766 119.070 0.241 0.000 2.509 305 H HA 0.776 5.331 4.556 -0.001 0.000 0.359 305 H C 0.502 175.819 175.328 -0.020 0.000 1.253 305 H CA -0.610 55.471 56.048 0.054 0.000 1.373 305 H CB 1.274 30.896 29.762 -0.234 0.000 1.555 305 H HN 0.977 nan 8.280 nan 0.000 0.586 306 C N -0.332 119.006 119.300 0.063 0.000 3.320 306 C HA 0.860 5.319 4.460 -0.001 0.000 0.335 306 C C 0.389 175.400 174.990 0.035 0.000 1.430 306 C CA -0.502 58.538 59.018 0.037 0.000 1.271 306 C CB 1.019 28.756 27.740 -0.006 0.000 1.609 306 C HN 1.247 nan 8.230 nan 0.000 0.457 307 G N 0.020 108.850 108.800 0.050 0.000 2.367 307 G HA2 0.607 4.567 3.960 -0.001 0.000 0.314 307 G HA3 0.607 4.567 3.960 -0.001 0.000 0.314 307 G C 0.086 175.004 174.900 0.031 0.000 1.130 307 G CA 0.043 45.190 45.100 0.079 0.000 0.864 307 G HN 1.602 nan 8.290 nan 0.000 0.486 308 G N 0.652 109.471 108.800 0.030 0.000 2.319 308 G HA2 0.440 4.399 3.960 -0.001 0.000 0.308 308 G HA3 0.440 4.399 3.960 -0.001 0.000 0.308 308 G C 0.685 175.623 174.900 0.062 0.000 1.117 308 G CA -0.596 44.506 45.100 0.004 0.000 0.903 308 G HN 0.542 nan 8.290 nan 0.000 0.436 309 L N 1.712 122.970 121.223 0.058 0.000 2.529 309 L HA 0.244 4.584 4.340 -0.001 0.000 0.223 309 L C 0.960 177.945 176.870 0.192 0.000 1.113 309 L CA 0.051 54.980 54.840 0.149 0.000 0.861 309 L CB -0.073 42.050 42.059 0.106 0.000 1.012 309 L HN 0.247 nan 8.230 nan 0.000 0.461 310 R N 0.709 121.244 120.500 0.059 0.000 2.312 310 R HA 0.081 4.420 4.340 -0.001 0.000 0.311 310 R C 1.088 177.274 176.300 -0.191 0.000 1.004 310 R CA -0.299 55.811 56.100 0.015 0.000 0.902 310 R CB 1.185 31.475 30.300 -0.016 0.000 1.073 310 R HN -0.067 nan 8.270 nan 0.000 0.457 311 E N 2.105 122.189 120.200 -0.194 0.000 2.065 311 E HA -0.225 4.124 4.350 -0.001 0.000 0.201 311 E C 1.112 177.538 176.600 -0.290 0.000 1.016 311 E CA 2.565 58.713 56.400 -0.420 0.000 0.818 311 E CB 0.138 29.839 29.700 0.002 0.000 0.749 311 E HN 0.605 nan 8.360 nan 0.000 0.453 312 S N 0.037 115.650 115.700 -0.146 0.000 2.469 312 S HA -0.143 4.326 4.470 -0.001 0.000 0.238 312 S C 1.066 175.588 174.600 -0.129 0.000 0.998 312 S CA 0.366 58.498 58.200 -0.113 0.000 0.957 312 S CB -0.266 62.894 63.200 -0.068 0.000 0.764 312 S HN 0.235 nan 8.310 nan 0.000 0.514 313 Q N 1.094 120.803 119.800 -0.152 0.000 2.373 313 Q HA 0.594 4.934 4.340 -0.001 0.000 0.255 313 Q C -0.384 175.524 176.000 -0.153 0.000 0.980 313 Q CA 0.042 55.763 55.803 -0.136 0.000 0.882 313 Q CB 0.984 29.650 28.738 -0.120 0.000 1.249 313 Q HN 0.545 nan 8.270 nan 0.000 0.438 314 A N 2.902 125.638 122.820 -0.141 0.000 2.365 314 A HA 0.484 4.803 4.320 -0.001 0.000 0.318 314 A C -0.401 177.106 177.584 -0.129 0.000 1.091 314 A CA -0.799 51.147 52.037 -0.152 0.000 0.763 314 A CB 0.708 19.603 19.000 -0.176 0.000 1.248 314 A HN 0.777 nan 8.150 nan 0.000 0.442 315 I N 1.771 122.283 120.570 -0.098 0.000 2.826 315 I HA 0.152 4.322 4.170 -0.001 0.000 0.295 315 I C 1.501 177.614 176.117 -0.007 0.000 1.213 315 I CA 2.133 63.417 61.300 -0.027 0.000 1.436 315 I CB 0.242 38.273 38.000 0.052 0.000 1.348 315 I HN 1.129 nan 8.210 nan 0.000 0.570 316 G N 4.104 112.899 108.800 -0.008 0.000 2.238 316 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.217 316 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.217 316 G C 0.085 174.757 174.900 -0.381 0.000 0.996 316 G CA -0.429 44.629 45.100 -0.070 0.000 0.632 316 G HN 0.570 nan 8.290 nan 0.000 0.503 317 D N 0.092 120.301 120.400 -0.318 0.000 2.361 317 D HA 0.509 5.148 4.640 -0.001 0.000 0.239 317 D C 0.106 176.123 176.300 -0.472 0.000 1.200 317 D CA 0.400 54.165 54.000 -0.392 0.000 0.915 317 D CB 0.347 41.033 40.800 -0.190 0.000 1.170 317 D HN 0.199 nan 8.370 nan 0.000 0.444 318 Y N -0.735 119.537 120.300 -0.047 0.000 2.457 318 Y HA 0.465 5.014 4.550 -0.001 0.000 0.333 318 Y C 0.256 176.134 175.900 -0.036 0.000 1.119 318 Y CA -0.953 57.113 58.100 -0.058 0.000 1.143 318 Y CB 1.440 39.876 38.460 -0.042 0.000 1.230 318 Y HN -0.087 nan 8.280 nan 0.000 0.469 319 V N 4.103 124.111 119.914 0.156 0.000 2.443 319 V HA 0.287 4.407 4.120 -0.001 0.000 0.293 319 V C -1.157 174.980 176.094 0.070 0.000 1.021 319 V CA -0.748 61.590 62.300 0.064 0.000 0.848 319 V CB 1.717 33.548 31.823 0.014 0.000 0.998 319 V HN 0.518 nan 8.190 nan 0.000 0.424 320 L N 5.618 126.866 121.223 0.043 0.000 2.262 320 L HA 0.818 5.158 4.340 -0.001 0.000 0.288 320 L C 0.583 177.434 176.870 -0.031 0.000 1.035 320 L CA -0.078 54.790 54.840 0.046 0.000 0.820 320 L CB 0.893 43.000 42.059 0.081 0.000 1.204 320 L HN 0.741 nan 8.230 nan 0.000 0.424 321 A N 3.864 126.667 122.820 -0.030 0.000 2.450 321 A HA 0.376 4.696 4.320 -0.001 0.000 0.255 321 A C 0.411 177.938 177.584 -0.095 0.000 1.096 321 A CA 0.232 52.176 52.037 -0.155 0.000 0.778 321 A CB -0.151 18.683 19.000 -0.277 0.000 1.031 321 A HN 0.965 nan 8.150 nan 0.000 0.494 322 H N 0.185 119.105 119.070 -0.250 0.000 3.058 322 H HA 0.624 5.179 4.556 -0.001 0.000 0.266 322 H C -0.235 174.967 175.328 -0.211 0.000 1.135 322 H CA -0.075 55.873 56.048 -0.166 0.000 1.174 322 H CB -0.444 29.259 29.762 -0.099 0.000 1.581 322 H HN 1.089 nan 8.280 nan 0.000 0.553 323 A N -0.030 122.671 122.820 -0.198 0.000 2.569 323 A HA 0.568 4.887 4.320 -0.001 0.000 0.292 323 A C -2.232 175.056 177.584 -0.494 0.000 1.032 323 A CA -0.872 50.989 52.037 -0.293 0.000 0.669 323 A CB 0.601 19.440 19.000 -0.267 0.000 1.290 323 A HN 0.166 nan 8.150 nan 0.000 0.422 324 Y N -0.340 119.943 120.300 -0.029 0.000 2.477 324 Y HA 0.628 5.177 4.550 -0.001 0.000 0.347 324 Y C -0.290 175.560 175.900 -0.083 0.000 0.981 324 Y CA -0.813 57.253 58.100 -0.057 0.000 1.033 324 Y CB 2.149 40.567 38.460 -0.070 0.000 1.245 324 Y HN 0.617 nan 8.280 nan 0.000 0.455 325 L N 3.953 125.198 121.223 0.037 0.000 2.270 325 L HA 0.495 4.835 4.340 -0.001 0.000 0.286 325 L C -0.290 176.561 176.870 -0.031 0.000 1.059 325 L CA -0.665 54.161 54.840 -0.024 0.000 0.839 325 L CB 0.307 42.312 42.059 -0.090 0.000 1.221 325 L HN 0.537 nan 8.230 nan 0.000 0.431 326 R N 3.478 123.962 120.500 -0.025 0.000 2.853 326 R HA 0.092 4.432 4.340 -0.001 0.000 0.238 326 R C -0.356 175.893 176.300 -0.084 0.000 1.538 326 R CA 0.083 56.146 56.100 -0.061 0.000 1.166 326 R CB -0.174 30.090 30.300 -0.060 0.000 1.201 326 R HN 0.557 nan 8.270 nan 0.000 0.606 327 D N 0.817 121.138 120.400 -0.132 0.000 2.491 327 D HA -0.041 4.599 4.640 -0.001 0.000 0.228 327 D C 0.392 176.438 176.300 -0.424 0.000 1.183 327 D CA 0.261 54.133 54.000 -0.213 0.000 0.827 327 D CB 0.531 41.252 40.800 -0.131 0.000 0.989 327 D HN 0.456 nan 8.370 nan 0.000 0.494 328 D N -1.140 119.074 120.400 -0.310 0.000 2.333 328 D HA -0.118 4.521 4.640 -0.001 0.000 0.208 328 D C 0.895 177.060 176.300 -0.225 0.000 0.984 328 D CA 0.470 54.305 54.000 -0.275 0.000 0.873 328 D CB 0.011 40.715 40.800 -0.160 0.000 0.935 328 D HN 0.070 nan 8.370 nan 0.000 0.521 329 H N -0.540 118.518 119.070 -0.019 0.000 5.124 329 H HA -0.226 4.329 4.556 -0.001 0.000 0.068 329 H C 1.907 177.224 175.328 -0.018 0.000 0.548 329 H CA 1.385 57.426 56.048 -0.012 0.000 1.054 329 H CB -1.660 28.102 29.762 0.001 0.000 0.498 329 H HN 0.221 nan 8.280 nan 0.000 0.739 330 V N 1.324 121.295 119.914 0.096 0.000 2.511 330 V HA -0.236 3.884 4.120 -0.001 0.000 0.257 330 V C 2.202 178.305 176.094 0.014 0.000 1.088 330 V CA 2.537 64.860 62.300 0.039 0.000 1.098 330 V CB -0.389 31.430 31.823 -0.006 0.000 0.674 330 V HN 0.371 nan 8.190 nan 0.000 0.470 331 L N -1.410 119.813 121.223 0.000 0.000 3.016 331 L HA 0.219 4.558 4.340 -0.001 0.000 0.267 331 L C 1.531 178.399 176.870 -0.003 0.000 1.182 331 L CA -0.151 54.681 54.840 -0.013 0.000 0.997 331 L CB 0.214 42.244 42.059 -0.049 0.000 1.354 331 L HN 0.165 nan 8.230 nan 0.000 0.569 332 D N 1.511 121.923 120.400 0.020 0.000 2.116 332 D HA -0.229 4.410 4.640 -0.001 0.000 0.193 332 D C 2.204 178.512 176.300 0.014 0.000 0.998 332 D CA 1.736 55.750 54.000 0.023 0.000 0.836 332 D CB 0.128 40.958 40.800 0.050 0.000 0.951 332 D HN 0.353 nan 8.370 nan 0.000 0.449 333 A N 0.461 123.290 122.820 0.014 0.000 1.858 333 A HA -0.158 4.162 4.320 -0.001 0.000 0.216 333 A C 2.430 180.019 177.584 0.009 0.000 1.190 333 A CA 2.432 54.476 52.037 0.011 0.000 0.617 333 A CB -0.870 18.138 19.000 0.013 0.000 0.827 333 A HN 0.250 nan 8.150 nan 0.000 0.443 334 V N -4.022 115.896 119.914 0.007 0.000 3.041 334 V HA 0.312 4.432 4.120 -0.001 0.000 0.260 334 V C 0.683 176.778 176.094 0.002 0.000 1.105 334 V CA 0.990 63.292 62.300 0.004 0.000 1.125 334 V CB -0.311 31.512 31.823 0.001 0.000 0.730 334 V HN 0.331 nan 8.190 nan 0.000 0.479 335 L N 1.539 122.762 121.223 -0.000 0.000 2.534 335 L HA 0.652 4.992 4.340 -0.001 0.000 0.259 335 L C -2.862 174.006 176.870 -0.003 0.000 1.108 335 L CA -1.767 53.076 54.840 0.006 0.000 0.905 335 L CB 1.423 43.481 42.059 -0.002 0.000 1.138 335 L HN -0.007 nan 8.230 nan 0.000 0.475 336 P HA 0.050 nan 4.420 nan 0.000 0.264 336 P C -2.049 175.246 177.300 -0.009 0.000 1.173 336 P CA -0.561 62.539 63.100 0.002 0.000 0.761 336 P CB 0.220 31.923 31.700 0.005 0.000 0.794 337 P HA -0.196 nan 4.420 nan 0.000 0.220 337 P C 0.805 178.094 177.300 -0.019 0.000 1.144 337 P CA 1.438 64.530 63.100 -0.013 0.000 0.800 337 P CB -0.219 31.485 31.700 0.006 0.000 0.772 338 D N -1.649 118.744 120.400 -0.011 0.000 2.349 338 D HA -0.048 4.592 4.640 -0.001 0.000 0.224 338 D C 0.375 176.664 176.300 -0.017 0.000 1.029 338 D CA 0.270 54.263 54.000 -0.012 0.000 0.879 338 D CB -0.148 40.650 40.800 -0.003 0.000 0.906 338 D HN 0.106 nan 8.370 nan 0.000 0.528 339 I N 3.406 123.960 120.570 -0.027 0.000 2.352 339 I HA 0.169 4.338 4.170 -0.001 0.000 0.290 339 I C -2.036 174.022 176.117 -0.098 0.000 1.036 339 I CA -2.315 58.966 61.300 -0.032 0.000 1.336 339 I CB 0.576 38.571 38.000 -0.008 0.000 1.407 339 I HN -0.154 nan 8.210 nan 0.000 0.497 340 P HA 0.196 nan 4.420 nan 0.000 0.271 340 P C -0.649 176.486 177.300 -0.275 0.000 1.233 340 P CA -0.231 62.794 63.100 -0.125 0.000 0.764 340 P CB 1.027 32.693 31.700 -0.057 0.000 0.825 341 I N 6.421 126.833 120.570 -0.264 0.000 2.291 341 I HA 0.242 4.411 4.170 -0.001 0.000 0.290 341 I C -1.170 174.930 176.117 -0.028 0.000 1.050 341 I CA -2.536 58.557 61.300 -0.344 0.000 1.245 341 I CB 0.379 38.221 38.000 -0.264 0.000 1.405 341 I HN 0.274 nan 8.210 nan 0.000 0.478 342 P HA 0.334 nan 4.420 nan 0.000 0.289 342 P C -0.386 177.047 177.300 0.222 0.000 1.299 342 P CA -0.387 62.781 63.100 0.113 0.000 0.766 342 P CB 1.059 32.819 31.700 0.100 0.000 1.226 343 S N -0.406 115.363 115.700 0.116 0.000 2.549 343 S HA 0.457 4.926 4.470 -0.001 0.000 0.297 343 S C 0.097 174.687 174.600 -0.016 0.000 1.115 343 S CA -0.575 57.678 58.200 0.088 0.000 1.059 343 S CB 0.434 63.671 63.200 0.061 0.000 1.046 343 S HN 0.217 nan 8.310 nan 0.000 0.506 344 I N 3.022 123.519 120.570 -0.122 0.000 2.287 344 I HA 0.242 4.411 4.170 -0.001 0.000 0.290 344 I C 1.425 177.498 176.117 -0.074 0.000 1.069 344 I CA -0.574 60.637 61.300 -0.149 0.000 1.237 344 I CB -0.297 37.525 38.000 -0.297 0.000 1.418 344 I HN 0.804 nan 8.210 nan 0.000 0.481 345 A N 6.036 128.831 122.820 -0.041 0.000 1.909 345 A HA -0.260 4.059 4.320 -0.001 0.000 0.221 345 A C 1.996 179.570 177.584 -0.016 0.000 1.223 345 A CA 2.095 54.118 52.037 -0.024 0.000 0.658 345 A CB -0.367 18.622 19.000 -0.019 0.000 0.831 345 A HN 0.679 nan 8.150 nan 0.000 0.462 346 E N -0.449 119.740 120.200 -0.020 0.000 2.058 346 E HA -0.125 4.225 4.350 -0.001 0.000 0.194 346 E C 1.942 178.545 176.600 0.005 0.000 0.997 346 E CA 1.376 57.775 56.400 -0.003 0.000 0.801 346 E CB -0.645 29.054 29.700 -0.002 0.000 0.746 346 E HN 0.387 nan 8.360 nan 0.000 0.450 347 V N 1.261 121.164 119.914 -0.019 0.000 2.490 347 V HA -0.244 3.875 4.120 -0.001 0.000 0.250 347 V C 2.193 178.307 176.094 0.033 0.000 1.061 347 V CA 1.550 63.850 62.300 0.000 0.000 1.064 347 V CB -0.517 31.282 31.823 -0.040 0.000 0.670 347 V HN 0.250 nan 8.190 nan 0.000 0.461 348 Q N 0.089 119.904 119.800 0.025 0.000 2.079 348 Q HA -0.143 4.196 4.340 -0.001 0.000 0.200 348 Q C 2.436 178.483 176.000 0.078 0.000 0.974 348 Q CA 1.451 57.284 55.803 0.049 0.000 0.840 348 Q CB -0.334 28.417 28.738 0.023 0.000 0.898 348 Q HN 0.612 nan 8.270 nan 0.000 0.430 349 R N 0.488 121.021 120.500 0.056 0.000 2.073 349 R HA -0.092 4.247 4.340 -0.001 0.000 0.234 349 R C 2.358 178.733 176.300 0.124 0.000 1.134 349 R CA 1.291 57.446 56.100 0.092 0.000 0.952 349 R CB -0.512 29.822 30.300 0.056 0.000 0.850 349 R HN 0.237 nan 8.270 nan 0.000 0.433 350 A N 1.258 124.125 122.820 0.080 0.000 1.892 350 A HA -0.179 4.140 4.320 -0.001 0.000 0.218 350 A C 2.049 179.672 177.584 0.064 0.000 1.188 350 A CA 1.301 53.376 52.037 0.064 0.000 0.631 350 A CB -0.475 18.555 19.000 0.050 0.000 0.822 350 A HN 0.103 nan 8.150 nan 0.000 0.447 351 L N -2.016 119.255 121.223 0.079 0.000 2.056 351 L HA -0.123 4.216 4.340 -0.001 0.000 0.207 351 L C 2.355 179.273 176.870 0.080 0.000 1.078 351 L CA 1.885 56.766 54.840 0.068 0.000 0.749 351 L CB -1.686 40.425 42.059 0.087 0.000 0.901 351 L HN 0.619 nan 8.230 nan 0.000 0.433 352 Y N 0.983 121.283 120.300 0.001 0.000 2.114 352 Y HA -0.245 4.305 4.550 -0.001 0.000 0.284 352 Y C 2.420 178.319 175.900 -0.002 0.000 1.143 352 Y CA 1.821 59.922 58.100 0.001 0.000 1.135 352 Y CB -0.093 38.371 38.460 0.007 0.000 0.980 352 Y HN 0.259 nan 8.280 nan 0.000 0.499 353 D N 0.051 120.494 120.400 0.071 0.000 2.117 353 D HA -0.176 4.464 4.640 -0.001 0.000 0.197 353 D C 2.282 178.538 176.300 -0.073 0.000 0.987 353 D CA 1.498 55.489 54.000 -0.016 0.000 0.829 353 D CB -0.694 40.140 40.800 0.057 0.000 0.961 353 D HN 0.466 nan 8.370 nan 0.000 0.460 354 A N 0.353 123.145 122.820 -0.046 0.000 1.978 354 A HA -0.164 4.156 4.320 -0.001 0.000 0.220 354 A C 2.314 179.833 177.584 -0.108 0.000 1.170 354 A CA 1.960 53.959 52.037 -0.063 0.000 0.636 354 A CB -0.776 18.194 19.000 -0.050 0.000 0.810 354 A HN 0.224 nan 8.150 nan 0.000 0.448 355 T N -0.503 113.960 114.554 -0.152 0.000 2.951 355 T HA -0.052 4.298 4.350 -0.001 0.000 0.268 355 T C 1.885 176.488 174.700 -0.161 0.000 1.073 355 T CA 1.424 63.413 62.100 -0.185 0.000 1.134 355 T CB -0.054 68.695 68.868 -0.197 0.000 0.884 355 T HN 0.524 nan 8.240 nan 0.000 0.479 356 K N 0.782 121.055 120.400 -0.211 0.000 1.984 356 K HA 0.079 4.398 4.320 -0.001 0.000 0.209 356 K C 2.233 178.782 176.600 -0.084 0.000 1.046 356 K CA 0.981 57.167 56.287 -0.169 0.000 0.934 356 K CB -0.341 32.044 32.500 -0.192 0.000 0.717 356 K HN 0.245 nan 8.250 nan 0.000 0.438 357 L N 0.720 121.901 121.223 -0.069 0.000 1.970 357 L HA -0.216 4.124 4.340 -0.001 0.000 0.212 357 L C 2.402 179.256 176.870 -0.027 0.000 1.071 357 L CA 1.192 56.010 54.840 -0.037 0.000 0.751 357 L CB -0.701 41.341 42.059 -0.028 0.000 0.889 357 L HN 0.012 nan 8.230 nan 0.000 0.432 358 V N -1.340 118.551 119.914 -0.038 0.000 2.548 358 V HA -0.188 3.932 4.120 -0.001 0.000 0.249 358 V C 2.320 178.415 176.094 0.002 0.000 1.055 358 V CA 1.783 64.069 62.300 -0.025 0.000 1.065 358 V CB -0.102 31.691 31.823 -0.051 0.000 0.681 358 V HN 0.416 nan 8.190 nan 0.000 0.462 359 S N -0.607 115.095 115.700 0.004 0.000 2.671 359 S HA 0.356 4.825 4.470 -0.001 0.000 0.220 359 S C 1.001 175.621 174.600 0.033 0.000 0.951 359 S CA 0.537 58.772 58.200 0.057 0.000 0.932 359 S CB -0.999 62.263 63.200 0.103 0.000 0.777 359 S HN 1.018 nan 8.310 nan 0.000 0.508 360 G N 1.629 110.436 108.800 0.011 0.000 2.953 360 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.421 360 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.421 360 G C -0.320 174.580 174.900 -0.001 0.000 1.531 360 G CA -0.255 44.849 45.100 0.006 0.000 0.971 360 G HN 0.684 nan 8.290 nan 0.000 0.558 361 R N -0.970 119.529 120.500 -0.001 0.000 3.092 361 R HA -0.183 4.157 4.340 -0.001 0.000 0.245 361 R C -1.216 175.075 176.300 -0.014 0.000 0.881 361 R CA 0.852 56.950 56.100 -0.004 0.000 0.614 361 R CB -1.483 28.818 30.300 0.001 0.000 1.128 361 R HN 0.663 nan 8.270 nan 0.000 0.483 362 P HA 0.062 nan 4.420 nan 0.000 0.310 362 P C 1.160 178.447 177.300 -0.023 0.000 1.309 362 P CA 0.792 63.867 63.100 -0.041 0.000 0.753 362 P CB 0.358 32.035 31.700 -0.038 0.000 1.491 363 G N -0.305 108.486 108.800 -0.014 0.000 2.728 363 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.269 363 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.269 363 G C 0.873 175.799 174.900 0.045 0.000 1.334 363 G CA 0.563 45.677 45.100 0.022 0.000 0.974 363 G HN 0.666 nan 8.290 nan 0.000 0.550 364 E N 1.081 121.305 120.200 0.040 0.000 2.413 364 E HA 0.081 4.431 4.350 -0.001 0.000 0.203 364 E C 2.031 178.653 176.600 0.036 0.000 0.957 364 E CA 1.055 57.488 56.400 0.054 0.000 0.950 364 E CB 0.186 29.914 29.700 0.046 0.000 0.957 364 E HN 0.643 nan 8.360 nan 0.000 0.497 365 E N 0.992 121.202 120.200 0.017 0.000 2.333 365 E HA -0.122 4.227 4.350 -0.001 0.000 0.198 365 E C 2.049 178.651 176.600 0.004 0.000 1.007 365 E CA 1.143 57.548 56.400 0.009 0.000 0.845 365 E CB -0.081 29.620 29.700 0.003 0.000 0.766 365 E HN 0.212 nan 8.360 nan 0.000 0.507 366 V N -0.726 119.184 119.914 -0.007 0.000 2.469 366 V HA -0.246 3.873 4.120 -0.001 0.000 0.251 366 V C 1.982 178.085 176.094 0.016 0.000 1.064 366 V CA 1.841 64.127 62.300 -0.022 0.000 1.066 366 V CB -0.639 31.111 31.823 -0.121 0.000 0.667 366 V HN 0.132 nan 8.190 nan 0.000 0.461 367 K N 0.056 120.481 120.400 0.040 0.000 2.520 367 K HA -0.158 4.161 4.320 -0.001 0.000 0.197 367 K C 2.121 178.733 176.600 0.019 0.000 1.044 367 K CA 1.623 57.938 56.287 0.048 0.000 0.938 367 K CB -0.146 32.384 32.500 0.051 0.000 0.767 367 K HN 0.707 nan 8.250 nan 0.000 0.481 368 Q N -1.173 118.630 119.800 0.006 0.000 2.384 368 Q HA 0.008 4.347 4.340 -0.001 0.000 0.207 368 Q C 1.616 177.601 176.000 -0.025 0.000 0.904 368 Q CA 0.355 56.151 55.803 -0.013 0.000 0.933 368 Q CB 0.501 29.229 28.738 -0.017 0.000 1.077 368 Q HN 0.025 nan 8.270 nan 0.000 0.522 369 R N -0.225 120.271 120.500 -0.008 0.000 2.257 369 R HA 0.197 4.536 4.340 -0.001 0.000 0.195 369 R C -0.344 175.968 176.300 0.020 0.000 0.921 369 R CA 0.151 56.239 56.100 -0.019 0.000 1.069 369 R CB 0.528 30.838 30.300 0.017 0.000 1.115 369 R HN 0.054 nan 8.270 nan 0.000 0.571 370 L N 1.059 122.320 121.223 0.063 0.000 2.317 370 L HA 0.609 4.948 4.340 -0.001 0.000 0.281 370 L C -1.241 175.666 176.870 0.062 0.000 1.024 370 L CA -0.711 54.189 54.840 0.101 0.000 0.810 370 L CB 1.578 43.704 42.059 0.111 0.000 1.240 370 L HN -0.027 nan 8.230 nan 0.000 0.427 371 R N 2.227 122.754 120.500 0.044 0.000 2.513 371 R HA 0.611 4.951 4.340 -0.001 0.000 0.301 371 R C -1.406 174.873 176.300 -0.034 0.000 0.968 371 R CA -0.278 55.819 56.100 -0.004 0.000 0.872 371 R CB 1.578 31.858 30.300 -0.033 0.000 1.177 371 R HN 0.710 nan 8.270 nan 0.000 0.444 372 T N 2.883 117.391 114.554 -0.077 0.000 2.749 372 T HA 0.771 5.121 4.350 -0.001 0.000 0.287 372 T C -0.293 174.155 174.700 -0.419 0.000 0.970 372 T CA 0.074 62.066 62.100 -0.180 0.000 0.980 372 T CB 1.361 70.150 68.868 -0.132 0.000 0.924 372 T HN 0.756 nan 8.240 nan 0.000 0.456 373 G N 1.842 110.300 108.800 -0.571 0.000 2.570 373 G HA2 0.504 4.464 3.960 -0.001 0.000 0.310 373 G HA3 0.504 4.464 3.960 -0.001 0.000 0.310 373 G C -1.073 173.561 174.900 -0.444 0.000 1.266 373 G CA -0.644 43.993 45.100 -0.773 0.000 0.825 373 G HN 0.509 nan 8.290 nan 0.000 0.483 374 T N 0.510 115.004 114.554 -0.100 0.000 2.806 374 T HA 0.545 4.894 4.350 -0.001 0.000 0.290 374 T C -0.058 174.559 174.700 -0.138 0.000 0.966 374 T CA -0.090 61.998 62.100 -0.020 0.000 1.060 374 T CB 1.348 70.242 68.868 0.043 0.000 0.927 374 T HN 0.448 nan 8.240 nan 0.000 0.485 375 V N 4.079 123.881 119.914 -0.186 0.000 2.547 375 V HA 0.416 4.535 4.120 -0.001 0.000 0.299 375 V C 0.023 176.037 176.094 -0.133 0.000 1.040 375 V CA -0.803 61.405 62.300 -0.153 0.000 0.913 375 V CB 1.944 33.717 31.823 -0.083 0.000 0.992 375 V HN 0.650 nan 8.190 nan 0.000 0.449 376 V N 3.377 123.146 119.914 -0.242 0.000 2.383 376 V HA 0.378 4.498 4.120 -0.001 0.000 0.275 376 V C 0.338 176.298 176.094 -0.223 0.000 1.036 376 V CA -0.175 61.947 62.300 -0.298 0.000 0.889 376 V CB 1.532 32.981 31.823 -0.624 0.000 0.985 376 V HN 0.966 nan 8.190 nan 0.000 0.459 377 T N 3.851 118.321 114.554 -0.139 0.000 2.771 377 T HA 0.487 4.836 4.350 -0.001 0.000 0.281 377 T C -0.002 174.604 174.700 -0.156 0.000 0.982 377 T CA -0.141 61.882 62.100 -0.128 0.000 0.978 377 T CB 1.421 70.231 68.868 -0.096 0.000 0.930 377 T HN 0.799 nan 8.240 nan 0.000 0.447 378 T N 1.020 115.485 114.554 -0.149 0.000 2.924 378 T HA 0.412 4.761 4.350 -0.001 0.000 0.291 378 T C -0.044 174.610 174.700 -0.078 0.000 1.045 378 T CA -0.840 61.185 62.100 -0.126 0.000 1.015 378 T CB 1.269 70.083 68.868 -0.090 0.000 1.103 378 T HN 0.626 nan 8.240 nan 0.000 0.496 379 D N 1.137 121.489 120.400 -0.079 0.000 2.395 379 D HA 0.143 4.782 4.640 -0.001 0.000 0.213 379 D C -0.174 176.164 176.300 0.063 0.000 1.110 379 D CA -0.217 53.772 54.000 -0.018 0.000 0.835 379 D CB 0.240 41.019 40.800 -0.035 0.000 0.965 379 D HN 0.375 nan 8.370 nan 0.000 0.505 380 D N 0.844 121.309 120.400 0.108 0.000 2.460 380 D HA 0.168 4.808 4.640 -0.001 0.000 0.232 380 D C 1.176 177.630 176.300 0.258 0.000 1.079 380 D CA -0.596 53.509 54.000 0.176 0.000 0.864 380 D CB 1.335 42.261 40.800 0.210 0.000 1.048 380 D HN -0.124 nan 8.370 nan 0.000 0.523 381 R N 2.945 123.557 120.500 0.185 0.000 2.152 381 R HA 0.009 4.349 4.340 -0.001 0.000 0.232 381 R C 0.222 176.608 176.300 0.144 0.000 1.117 381 R CA 1.099 57.312 56.100 0.190 0.000 0.981 381 R CB 0.106 30.472 30.300 0.110 0.000 0.870 381 R HN 0.224 nan 8.270 nan 0.000 0.451 382 N N 0.926 119.678 118.700 0.087 0.000 2.546 382 N HA -0.010 4.730 4.740 -0.001 0.000 0.286 382 N C 0.298 175.780 175.510 -0.046 0.000 1.259 382 N CA 0.006 53.025 53.050 -0.051 0.000 0.939 382 N CB 0.084 38.552 38.487 -0.033 0.000 1.243 382 N HN 0.419 nan 8.380 nan 0.000 0.511 383 W N 0.772 122.109 121.300 0.063 0.000 2.364 383 W HA -0.115 4.545 4.660 -0.001 0.000 0.281 383 W C 0.560 177.122 176.519 0.072 0.000 1.219 383 W CA 0.402 57.797 57.345 0.082 0.000 1.220 383 W CB -0.634 28.907 29.460 0.136 0.000 1.127 383 W HN 0.064 nan 8.180 nan 0.000 0.556 384 E N 1.461 121.104 120.200 -0.927 0.000 2.171 384 E HA -0.192 4.157 4.350 -0.001 0.000 0.197 384 E C 2.236 178.680 176.600 -0.261 0.000 0.997 384 E CA 2.049 57.958 56.400 -0.818 0.000 0.810 384 E CB -0.744 28.425 29.700 -0.885 0.000 0.738 384 E HN 0.306 nan 8.360 nan 0.000 0.467 385 L N -0.022 121.099 121.223 -0.170 0.000 2.549 385 L HA -0.050 4.290 4.340 -0.001 0.000 0.229 385 L C 1.087 177.956 176.870 -0.002 0.000 1.158 385 L CA 0.794 55.592 54.840 -0.069 0.000 0.842 385 L CB -0.054 41.974 42.059 -0.051 0.000 0.952 385 L HN 0.006 nan 8.230 nan 0.000 0.452 386 R N -2.020 118.510 120.500 0.050 0.000 2.734 386 R HA 0.051 4.390 4.340 -0.001 0.000 0.395 386 R C 0.696 177.057 176.300 0.100 0.000 1.096 386 R CA -0.243 55.898 56.100 0.069 0.000 1.071 386 R CB 0.303 30.652 30.300 0.080 0.000 1.348 386 R HN 0.015 nan 8.270 nan 0.000 0.600 387 Y N 2.112 122.400 120.300 -0.020 0.000 2.097 387 Y HA -0.314 4.236 4.550 -0.001 0.000 0.282 387 Y C 2.349 178.183 175.900 -0.111 0.000 1.152 387 Y CA 2.245 60.319 58.100 -0.044 0.000 1.136 387 Y CB -0.321 38.113 38.460 -0.043 0.000 0.975 387 Y HN 0.178 nan 8.280 nan 0.000 0.498 388 S N 0.522 116.036 115.700 -0.310 0.000 2.380 388 S HA -0.329 4.140 4.470 -0.001 0.000 0.229 388 S C 2.247 176.655 174.600 -0.320 0.000 1.043 388 S CA 1.656 59.628 58.200 -0.380 0.000 1.038 388 S CB -1.455 61.646 63.200 -0.166 0.000 0.872 388 S HN 0.572 nan 8.310 nan 0.000 0.456 389 A N 1.026 123.733 122.820 -0.188 0.000 2.015 389 A HA 0.102 4.422 4.320 -0.001 0.000 0.219 389 A C 2.340 179.835 177.584 -0.148 0.000 1.163 389 A CA 1.572 53.535 52.037 -0.124 0.000 0.646 389 A CB -0.675 18.297 19.000 -0.046 0.000 0.806 389 A HN 0.553 nan 8.150 nan 0.000 0.448 390 S N -0.888 114.662 115.700 -0.250 0.000 2.483 390 S HA 0.268 4.738 4.470 -0.001 0.000 0.221 390 S C 2.229 176.528 174.600 -0.502 0.000 1.030 390 S CA 0.517 58.536 58.200 -0.303 0.000 0.925 390 S CB -0.138 62.834 63.200 -0.380 0.000 0.795 390 S HN 0.759 nan 8.310 nan 0.000 0.511 391 A N 2.141 124.517 122.820 -0.740 0.000 1.929 391 A HA -0.220 4.100 4.320 -0.001 0.000 0.221 391 A C 2.072 179.541 177.584 -0.192 0.000 1.211 391 A CA 1.918 53.566 52.037 -0.647 0.000 0.657 391 A CB -0.978 17.499 19.000 -0.873 0.000 0.827 391 A HN 0.444 nan 8.150 nan 0.000 0.462 392 L N -0.426 120.708 121.223 -0.148 0.000 1.989 392 L HA -0.200 4.140 4.340 -0.001 0.000 0.211 392 L C 2.561 179.460 176.870 0.048 0.000 1.071 392 L CA 2.471 57.289 54.840 -0.037 0.000 0.749 392 L CB -0.532 41.503 42.059 -0.040 0.000 0.890 392 L HN 0.404 nan 8.230 nan 0.000 0.431 393 R N -1.746 118.807 120.500 0.089 0.000 2.096 393 R HA -0.143 4.196 4.340 -0.001 0.000 0.235 393 R C 2.188 178.633 176.300 0.241 0.000 1.127 393 R CA 1.446 57.636 56.100 0.149 0.000 0.968 393 R CB -0.514 29.883 30.300 0.162 0.000 0.861 393 R HN 0.261 nan 8.270 nan 0.000 0.440 394 F N 1.310 121.256 119.950 -0.006 0.000 2.095 394 F HA -0.241 4.285 4.527 -0.001 0.000 0.298 394 F C 2.244 178.055 175.800 0.019 0.000 1.104 394 F CA 1.166 59.172 58.000 0.010 0.000 1.232 394 F CB -0.936 38.104 39.000 0.067 0.000 0.987 394 F HN 0.149 nan 8.300 nan 0.000 0.475 395 N N 0.095 118.936 118.700 0.235 0.000 2.106 395 N HA -0.178 4.562 4.740 -0.001 0.000 0.188 395 N C 1.974 177.534 175.510 0.084 0.000 1.029 395 N CA 0.732 53.862 53.050 0.133 0.000 0.848 395 N CB -0.195 38.350 38.487 0.096 0.000 1.007 395 N HN 0.098 nan 8.380 nan 0.000 0.423 396 L N 1.336 122.603 121.223 0.075 0.000 2.127 396 L HA -0.124 4.216 4.340 -0.001 0.000 0.211 396 L C 2.253 179.144 176.870 0.036 0.000 1.089 396 L CA 1.667 56.535 54.840 0.047 0.000 0.757 396 L CB -0.724 41.361 42.059 0.043 0.000 0.899 396 L HN 0.279 nan 8.230 nan 0.000 0.434 397 S N -1.804 113.918 115.700 0.037 0.000 2.575 397 S HA 0.081 4.551 4.470 -0.001 0.000 0.215 397 S C 0.743 175.347 174.600 0.007 0.000 0.966 397 S CA -0.447 57.758 58.200 0.008 0.000 0.911 397 S CB -0.031 63.157 63.200 -0.019 0.000 0.780 397 S HN 0.418 nan 8.310 nan 0.000 0.514 398 R N 0.486 121.001 120.500 0.025 0.000 3.525 398 R HA -0.129 4.210 4.340 -0.001 0.000 0.276 398 R C 0.357 176.653 176.300 -0.006 0.000 1.116 398 R CA 0.746 56.861 56.100 0.025 0.000 0.745 398 R CB -3.042 27.277 30.300 0.032 0.000 1.185 398 R HN 0.740 nan 8.270 nan 0.000 0.454 399 A N 0.079 122.872 122.820 -0.044 0.000 2.561 399 A HA 0.209 4.529 4.320 -0.001 0.000 0.234 399 A C 1.432 178.958 177.584 -0.097 0.000 1.055 399 A CA 0.691 52.646 52.037 -0.136 0.000 0.756 399 A CB 0.659 19.465 19.000 -0.325 0.000 0.986 399 A HN 0.173 nan 8.150 nan 0.000 0.505 400 V N 1.248 121.090 119.914 -0.121 0.000 3.484 400 V HA 0.525 4.644 4.120 -0.001 0.000 0.252 400 V C 0.855 176.894 176.094 -0.092 0.000 1.282 400 V CA 1.562 63.810 62.300 -0.088 0.000 1.104 400 V CB 0.103 31.865 31.823 -0.103 0.000 0.868 400 V HN 1.406 nan 8.190 nan 0.000 0.457 401 A N -0.292 122.445 122.820 -0.137 0.000 2.609 401 A HA 0.769 5.088 4.320 -0.001 0.000 0.291 401 A C -1.691 175.765 177.584 -0.214 0.000 1.096 401 A CA -0.380 51.581 52.037 -0.126 0.000 0.684 401 A CB 1.765 20.716 19.000 -0.081 0.000 1.282 401 A HN 0.159 nan 8.150 nan 0.000 0.412 402 I N 1.362 121.812 120.570 -0.200 0.000 2.533 402 I HA 0.550 4.719 4.170 -0.001 0.000 0.290 402 I C -1.587 174.436 176.117 -0.156 0.000 1.056 402 I CA -0.369 60.754 61.300 -0.296 0.000 1.057 402 I CB 1.623 39.295 38.000 -0.546 0.000 1.240 402 I HN 0.945 nan 8.210 nan 0.000 0.423 406 S N 1.589 117.233 115.700 -0.093 0.000 2.429 406 S HA -0.378 4.092 4.470 -0.001 0.000 0.263 406 S C 2.109 176.527 174.600 -0.304 0.000 1.084 406 S CA 2.392 60.566 58.200 -0.042 0.000 1.284 406 S CB -0.880 62.432 63.200 0.186 0.000 1.192 406 S HN 0.482 nan 8.310 nan 0.000 0.436 407 A N 0.966 123.574 122.820 -0.355 0.000 1.903 407 A HA -0.217 4.102 4.320 -0.001 0.000 0.219 407 A C 2.373 179.674 177.584 -0.472 0.000 1.191 407 A CA 2.582 54.253 52.037 -0.609 0.000 0.638 407 A CB -1.642 17.204 19.000 -0.256 0.000 0.823 407 A HN 0.596 nan 8.150 nan 0.000 0.451 408 T N 0.382 114.751 114.554 -0.309 0.000 2.708 408 T HA -0.124 4.225 4.350 -0.001 0.000 0.266 408 T C 1.808 176.344 174.700 -0.274 0.000 1.037 408 T CA 1.466 63.412 62.100 -0.258 0.000 1.146 408 T CB -0.314 68.422 68.868 -0.221 0.000 0.865 408 T HN 0.319 nan 8.240 nan 0.000 0.435 409 I N 1.835 122.224 120.570 -0.302 0.000 2.179 409 I HA -0.132 4.038 4.170 -0.001 0.000 0.242 409 I C 2.965 179.028 176.117 -0.089 0.000 1.088 409 I CA 1.240 62.387 61.300 -0.256 0.000 1.357 409 I CB -1.705 36.153 38.000 -0.236 0.000 1.051 409 I HN 0.202 nan 8.210 nan 0.000 0.409 410 A N 0.985 123.602 122.820 -0.337 0.000 1.865 410 A HA -0.177 4.143 4.320 -0.001 0.000 0.217 410 A C 2.609 179.727 177.584 -0.776 0.000 1.191 410 A CA 2.400 53.998 52.037 -0.732 0.000 0.623 410 A CB -0.983 17.421 19.000 -0.993 0.000 0.826 410 A HN 0.423 nan 8.150 nan 0.000 0.444 411 A N -1.105 121.421 122.820 -0.490 0.000 1.873 411 A HA -0.249 4.070 4.320 -0.001 0.000 0.218 411 A C 2.132 179.628 177.584 -0.146 0.000 1.193 411 A CA 1.891 53.753 52.037 -0.291 0.000 0.629 411 A CB -0.644 18.217 19.000 -0.232 0.000 0.826 411 A HN 0.530 nan 8.150 nan 0.000 0.447 412 Q N -0.657 119.097 119.800 -0.076 0.000 2.096 412 Q HA -0.158 4.182 4.340 -0.001 0.000 0.204 412 Q C 2.248 178.425 176.000 0.295 0.000 0.982 412 Q CA 1.658 57.512 55.803 0.085 0.000 0.850 412 Q CB -1.046 27.858 28.738 0.277 0.000 0.901 412 Q HN 0.685 nan 8.270 nan 0.000 0.422 413 G N -0.016 109.023 108.800 0.398 0.000 2.446 413 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.217 413 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.217 413 G C 1.380 176.386 174.900 0.176 0.000 1.168 413 G CA 0.965 46.258 45.100 0.321 0.000 0.771 413 G HN 0.397 nan 8.290 nan 0.000 0.551 414 Y N 1.684 121.902 120.300 -0.137 0.000 2.070 414 Y HA -0.158 4.391 4.550 -0.001 0.000 0.280 414 Y C 3.077 178.927 175.900 -0.083 0.000 1.148 414 Y CA 2.181 60.275 58.100 -0.011 0.000 1.125 414 Y CB -0.292 38.085 38.460 -0.138 0.000 0.975 414 Y HN 0.055 nan 8.280 nan 0.000 0.492 415 R N -1.030 119.351 120.500 -0.198 0.000 2.105 415 R HA -0.184 4.155 4.340 -0.001 0.000 0.239 415 R C 1.542 177.543 176.300 -0.499 0.000 1.135 415 R CA 1.736 57.559 56.100 -0.462 0.000 0.967 415 R CB -0.634 29.261 30.300 -0.675 0.000 0.861 415 R HN 0.357 nan 8.270 nan 0.000 0.442 416 F N 0.124 120.064 119.950 -0.016 0.000 2.693 416 F HA 0.232 4.759 4.527 -0.001 0.000 0.303 416 F C 0.196 175.853 175.800 -0.238 0.000 1.097 416 F CA -0.551 57.401 58.000 -0.081 0.000 1.330 416 F CB 0.035 39.097 39.000 0.105 0.000 1.067 416 F HN -0.205 nan 8.300 nan 0.000 0.565 417 R N -0.261 120.189 120.500 -0.084 0.000 3.267 417 R HA -0.120 4.219 4.340 -0.001 0.000 0.254 417 R C -1.491 174.732 176.300 -0.128 0.000 0.993 417 R CA 0.092 56.129 56.100 -0.104 0.000 0.670 417 R CB -2.525 27.694 30.300 -0.134 0.000 1.125 417 R HN 0.050 nan 8.270 nan 0.000 0.434 418 V N 0.674 120.477 119.914 -0.185 0.000 2.376 418 V HA 0.368 4.487 4.120 -0.001 0.000 0.287 418 V C -1.965 173.917 176.094 -0.353 0.000 1.015 418 V CA -2.174 59.869 62.300 -0.429 0.000 0.834 418 V CB 2.255 33.483 31.823 -0.992 0.000 1.001 418 V HN 0.010 nan 8.190 nan 0.000 0.428 419 P HA 0.077 nan 4.420 nan 0.000 0.263 419 P C -1.277 175.882 177.300 -0.235 0.000 1.175 419 P CA 0.578 63.467 63.100 -0.351 0.000 0.761 419 P CB 0.049 31.517 31.700 -0.387 0.000 0.794 420 Y N 0.715 120.998 120.300 -0.029 0.000 2.609 420 Y HA 0.913 5.463 4.550 -0.001 0.000 0.342 420 Y C -0.094 175.919 175.900 0.190 0.000 1.058 420 Y CA -1.458 56.730 58.100 0.147 0.000 1.055 420 Y CB 1.137 39.763 38.460 0.276 0.000 1.292 420 Y HN 0.565 nan 8.280 nan 0.000 0.476 421 G N -0.208 108.850 108.800 0.431 0.000 2.632 421 G HA2 0.529 4.488 3.960 -0.001 0.000 0.292 421 G HA3 0.529 4.488 3.960 -0.001 0.000 0.292 421 G C -1.962 173.142 174.900 0.340 0.000 1.465 421 G CA -1.010 44.286 45.100 0.326 0.000 0.824 421 G HN 0.680 nan 8.290 nan 0.000 0.509 422 T N 0.528 115.264 114.554 0.304 0.000 2.879 422 T HA 0.551 4.901 4.350 -0.001 0.000 0.290 422 T C -1.228 173.581 174.700 0.182 0.000 0.993 422 T CA -0.302 61.952 62.100 0.258 0.000 0.975 422 T CB 1.505 70.577 68.868 0.340 0.000 0.981 422 T HN 0.587 nan 8.240 nan 0.000 0.439 423 L N 5.209 126.536 121.223 0.173 0.000 2.442 423 L HA 0.569 4.909 4.340 -0.001 0.000 0.261 423 L C -1.128 175.923 176.870 0.301 0.000 1.000 423 L CA -0.396 54.554 54.840 0.184 0.000 0.882 423 L CB 0.387 42.530 42.059 0.140 0.000 1.207 423 L HN 0.578 nan 8.230 nan 0.000 0.443 424 L N 2.609 123.970 121.223 0.231 0.000 2.431 424 L HA 0.591 4.930 4.340 -0.001 0.000 0.260 424 L C -0.283 176.682 176.870 0.158 0.000 1.098 424 L CA -0.787 54.197 54.840 0.239 0.000 0.800 424 L CB 1.615 43.744 42.059 0.117 0.000 1.210 424 L HN 0.590 nan 8.230 nan 0.000 0.465 425 C N 0.999 120.355 119.300 0.094 0.000 2.396 425 C HA 0.512 4.971 4.460 -0.001 0.000 0.321 425 C C 0.056 175.035 174.990 -0.019 0.000 1.233 425 C CA -0.605 58.406 59.018 -0.012 0.000 1.440 425 C CB 0.924 28.617 27.740 -0.077 0.000 2.110 425 C HN 0.488 nan 8.230 nan 0.000 0.473 426 V N 6.951 126.819 119.914 -0.076 0.000 2.434 426 V HA 0.102 4.222 4.120 -0.001 0.000 0.281 426 V C 1.444 177.430 176.094 -0.181 0.000 1.005 426 V CA 1.227 63.466 62.300 -0.101 0.000 1.089 426 V CB 0.628 32.396 31.823 -0.091 0.000 0.978 426 V HN 1.052 nan 8.190 nan 0.000 0.474 427 S N 2.293 117.795 115.700 -0.329 0.000 2.535 427 S HA 0.130 4.600 4.470 -0.001 0.000 0.214 427 S C 0.329 174.796 174.600 -0.222 0.000 0.980 427 S CA 0.255 58.110 58.200 -0.574 0.000 0.907 427 S CB -0.045 62.546 63.200 -1.015 0.000 0.790 427 S HN 0.958 nan 8.310 nan 0.000 0.510 428 D N -0.382 119.950 120.400 -0.112 0.000 2.926 428 D HA 0.141 4.780 4.640 -0.001 0.000 0.282 428 D C -1.932 174.371 176.300 0.005 0.000 1.201 428 D CA -0.609 53.367 54.000 -0.041 0.000 0.735 428 D CB 0.398 41.172 40.800 -0.043 0.000 1.257 428 D HN 0.126 nan 8.370 nan 0.000 0.428 429 K N 0.848 121.267 120.400 0.031 0.000 2.579 429 K HA 0.373 4.693 4.320 -0.001 0.000 0.225 429 K C -2.132 174.540 176.600 0.121 0.000 0.992 429 K CA -1.640 54.700 56.287 0.089 0.000 1.018 429 K CB 2.302 34.833 32.500 0.051 0.000 1.249 429 K HN 0.050 nan 8.250 nan 0.000 0.489 430 P HA -0.166 nan 4.420 nan 0.000 0.218 430 P C 0.686 177.970 177.300 -0.026 0.000 1.148 430 P CA 0.815 63.951 63.100 0.061 0.000 0.822 430 P CB 0.288 32.120 31.700 0.220 0.000 0.784 431 L N -2.610 118.627 121.223 0.023 0.000 2.591 431 L HA 0.049 4.389 4.340 -0.001 0.000 0.228 431 L C 0.352 176.967 176.870 -0.425 0.000 1.133 431 L CA 1.133 55.825 54.840 -0.246 0.000 0.880 431 L CB -1.417 40.472 42.059 -0.282 0.000 1.033 431 L HN 0.080 nan 8.230 nan 0.000 0.450 432 H N -1.642 117.402 119.070 -0.044 0.000 2.551 432 H HA 0.528 5.083 4.556 -0.001 0.000 0.238 432 H C 1.391 176.698 175.328 -0.035 0.000 1.345 432 H CA -0.025 56.003 56.048 -0.034 0.000 1.105 432 H CB 0.202 29.950 29.762 -0.024 0.000 1.805 432 H HN 0.096 nan 8.280 nan 0.000 0.553 433 G N 0.692 109.502 108.800 0.017 0.000 2.322 433 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.264 433 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.264 433 G C 0.442 175.344 174.900 0.003 0.000 0.992 433 G CA 0.362 45.463 45.100 0.002 0.000 0.624 433 G HN 0.528 nan 8.290 nan 0.000 0.543 434 E N 0.709 120.923 120.200 0.022 0.000 2.136 434 E HA 0.451 4.801 4.350 -0.001 0.000 0.246 434 E C 0.063 176.662 176.600 -0.001 0.000 1.017 434 E CA -0.395 56.011 56.400 0.011 0.000 0.883 434 E CB 0.399 30.109 29.700 0.017 0.000 1.199 434 E HN 0.483 nan 8.360 nan 0.000 0.447 435 I N 2.646 123.202 120.570 -0.024 0.000 2.304 435 I HA 0.212 4.381 4.170 -0.001 0.000 0.291 435 I C 0.056 176.148 176.117 -0.041 0.000 1.018 435 I CA -0.314 60.962 61.300 -0.041 0.000 1.260 435 I CB 0.573 38.527 38.000 -0.076 0.000 1.390 435 I HN 0.038 nan 8.210 nan 0.000 0.475 436 K N 7.221 127.593 120.400 -0.048 0.000 2.545 436 K HA 0.547 4.866 4.320 -0.001 0.000 0.252 436 K C -1.102 175.438 176.600 -0.101 0.000 0.948 436 K CA -0.667 55.586 56.287 -0.058 0.000 0.827 436 K CB 2.392 34.869 32.500 -0.039 0.000 1.128 436 K HN 0.437 nan 8.250 nan 0.000 0.429 437 L N 4.064 125.231 121.223 -0.093 0.000 2.397 437 L HA 0.277 4.617 4.340 -0.001 0.000 0.271 437 L C -2.122 174.639 176.870 -0.181 0.000 1.148 437 L CA -1.948 52.818 54.840 -0.122 0.000 0.825 437 L CB 0.133 42.147 42.059 -0.074 0.000 1.117 437 L HN 0.294 nan 8.230 nan 0.000 0.456 438 P HA 0.099 nan 4.420 nan 0.000 0.262 438 P C 0.689 177.880 177.300 -0.183 0.000 1.199 438 P CA 0.717 63.521 63.100 -0.493 0.000 0.763 438 P CB 0.783 32.013 31.700 -0.784 0.000 0.790 439 G N 2.087 110.868 108.800 -0.031 0.000 2.380 439 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.197 439 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.197 439 G C 0.134 175.061 174.900 0.045 0.000 1.001 439 G CA -0.483 44.677 45.100 0.100 0.000 0.668 439 G HN 0.521 nan 8.290 nan 0.000 0.483 440 Q N 0.630 120.434 119.800 0.006 0.000 2.317 440 Q HA 0.646 4.985 4.340 -0.001 0.000 0.229 440 Q C 0.678 176.685 176.000 0.012 0.000 0.984 440 Q CA -0.022 55.781 55.803 0.001 0.000 0.911 440 Q CB 1.284 30.013 28.738 -0.015 0.000 1.217 440 Q HN 0.730 nan 8.270 nan 0.000 0.501 441 A N 2.309 125.130 122.820 0.001 0.000 2.548 441 A HA 0.063 4.383 4.320 -0.001 0.000 0.247 441 A C 0.028 177.617 177.584 0.008 0.000 1.067 441 A CA 0.253 52.286 52.037 -0.006 0.000 0.757 441 A CB -0.169 18.820 19.000 -0.017 0.000 0.996 441 A HN 0.654 nan 8.150 nan 0.000 0.504 442 N N 1.148 119.855 118.700 0.012 0.000 2.732 442 N HA 0.090 4.830 4.740 -0.001 0.000 0.235 442 N C 0.598 176.110 175.510 0.004 0.000 1.466 442 N CA -0.333 52.749 53.050 0.054 0.000 0.751 442 N CB 0.438 39.001 38.487 0.127 0.000 1.317 442 N HN 0.708 nan 8.380 nan 0.000 0.525 443 R N 1.101 121.546 120.500 -0.091 0.000 2.168 443 R HA -0.192 4.148 4.340 -0.001 0.000 0.242 443 R C 0.653 176.707 176.300 -0.410 0.000 1.123 443 R CA 2.416 58.319 56.100 -0.329 0.000 0.928 443 R CB -0.503 29.453 30.300 -0.572 0.000 0.873 443 R HN 0.388 nan 8.270 nan 0.000 0.434 444 F N -1.245 118.710 119.950 0.008 0.000 2.558 444 F HA 0.027 4.553 4.527 -0.001 0.000 0.298 444 F C 1.947 177.769 175.800 0.037 0.000 1.119 444 F CA 0.619 58.621 58.000 0.004 0.000 1.451 444 F CB -0.341 38.655 39.000 -0.007 0.000 1.091 444 F HN 0.150 nan 8.300 nan 0.000 0.563 445 Y N 1.253 121.599 120.300 0.077 0.000 2.205 445 Y HA -0.021 4.528 4.550 -0.001 0.000 0.292 445 Y C 2.273 178.191 175.900 0.030 0.000 1.119 445 Y CA 1.143 59.270 58.100 0.044 0.000 1.117 445 Y CB -0.621 37.855 38.460 0.026 0.000 1.037 445 Y HN -0.146 nan 8.280 nan 0.000 0.510 446 E N 0.255 120.285 120.200 -0.282 0.000 2.114 446 E HA -0.196 4.154 4.350 -0.001 0.000 0.199 446 E C 2.255 178.693 176.600 -0.269 0.000 1.008 446 E CA 1.398 57.596 56.400 -0.336 0.000 0.810 446 E CB -0.951 28.650 29.700 -0.164 0.000 0.739 446 E HN 0.608 nan 8.360 nan 0.000 0.456 447 G N -0.011 108.676 108.800 -0.187 0.000 2.708 447 G HA2 0.002 3.962 3.960 -0.001 0.000 0.210 447 G HA3 0.002 3.962 3.960 -0.001 0.000 0.210 447 G C 1.336 176.182 174.900 -0.089 0.000 1.141 447 G CA 0.741 45.757 45.100 -0.140 0.000 0.788 447 G HN 0.332 nan 8.290 nan 0.000 0.531 448 A N -0.096 122.661 122.820 -0.105 0.000 2.324 448 A HA 0.417 4.737 4.320 -0.001 0.000 0.220 448 A C 2.069 179.667 177.584 0.024 0.000 1.209 448 A CA -0.173 51.863 52.037 -0.002 0.000 0.918 448 A CB 0.110 19.133 19.000 0.039 0.000 0.959 448 A HN 0.267 nan 8.150 nan 0.000 0.507 449 I N -0.277 120.182 120.570 -0.184 0.000 2.151 449 I HA -0.279 3.890 4.170 -0.001 0.000 0.243 449 I C 2.758 178.809 176.117 -0.110 0.000 1.080 449 I CA 1.761 62.914 61.300 -0.246 0.000 1.339 449 I CB -0.394 37.251 38.000 -0.591 0.000 1.039 449 I HN 0.400 nan 8.210 nan 0.000 0.409 450 S N 0.186 115.819 115.700 -0.112 0.000 2.359 450 S HA -0.284 4.186 4.470 -0.001 0.000 0.224 450 S C 2.051 176.650 174.600 -0.001 0.000 1.035 450 S CA 1.997 60.157 58.200 -0.066 0.000 1.018 450 S CB -0.294 62.869 63.200 -0.061 0.000 0.876 450 S HN 0.475 nan 8.310 nan 0.000 0.448 451 E N -0.432 119.804 120.200 0.059 0.000 2.110 451 E HA -0.234 4.115 4.350 -0.001 0.000 0.193 451 E C 1.985 178.671 176.600 0.143 0.000 0.988 451 E CA 1.200 57.658 56.400 0.098 0.000 0.804 451 E CB -0.382 29.415 29.700 0.163 0.000 0.745 451 E HN 0.812 nan 8.360 nan 0.000 0.458 452 H N -0.157 118.995 119.070 0.135 0.000 2.290 452 H HA -0.171 4.384 4.556 -0.001 0.000 0.298 452 H C 2.392 177.767 175.328 0.078 0.000 1.087 452 H CA 1.314 57.452 56.048 0.151 0.000 1.291 452 H CB 0.064 30.093 29.762 0.445 0.000 1.369 452 H HN 0.222 nan 8.280 nan 0.000 0.492 453 L N 1.195 122.486 121.223 0.113 0.000 2.079 453 L HA -0.200 4.140 4.340 -0.001 0.000 0.210 453 L C 2.216 178.989 176.870 -0.161 0.000 1.081 453 L CA 1.463 56.285 54.840 -0.031 0.000 0.752 453 L CB -0.594 41.476 42.059 0.019 0.000 0.896 453 L HN 0.333 nan 8.230 nan 0.000 0.433 454 Q N -0.349 119.358 119.800 -0.154 0.000 2.119 454 Q HA -0.094 4.245 4.340 -0.001 0.000 0.201 454 Q C 2.358 178.262 176.000 -0.160 0.000 0.972 454 Q CA 1.841 57.513 55.803 -0.220 0.000 0.847 454 Q CB -0.267 28.379 28.738 -0.153 0.000 0.903 454 Q HN 0.622 nan 8.270 nan 0.000 0.433 455 I N -0.040 120.459 120.570 -0.119 0.000 2.226 455 I HA -0.207 3.963 4.170 -0.001 0.000 0.245 455 I C 2.254 178.306 176.117 -0.109 0.000 1.100 455 I CA 1.253 62.477 61.300 -0.127 0.000 1.374 455 I CB -0.652 37.231 38.000 -0.195 0.000 1.057 455 I HN 0.200 nan 8.210 nan 0.000 0.413 456 G N 1.332 110.059 108.800 -0.121 0.000 2.421 456 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.216 456 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.216 456 G C 1.699 176.532 174.900 -0.111 0.000 1.171 456 G CA 0.554 45.587 45.100 -0.112 0.000 0.775 456 G HN 0.306 nan 8.290 nan 0.000 0.543 457 I N 0.324 120.790 120.570 -0.175 0.000 2.226 457 I HA -0.141 4.029 4.170 -0.001 0.000 0.245 457 I C 2.799 178.854 176.117 -0.104 0.000 1.100 457 I CA 1.234 62.419 61.300 -0.190 0.000 1.374 457 I CB -0.149 37.584 38.000 -0.445 0.000 1.057 457 I HN 0.092 nan 8.210 nan 0.000 0.413 458 R N 1.785 122.226 120.500 -0.098 0.000 2.092 458 R HA -0.075 4.265 4.340 -0.001 0.000 0.231 458 R C 2.178 178.457 176.300 -0.035 0.000 1.119 458 R CA 1.719 57.790 56.100 -0.049 0.000 0.970 458 R CB -0.713 29.558 30.300 -0.049 0.000 0.864 458 R HN 0.322 nan 8.270 nan 0.000 0.440 459 A N 0.698 123.496 122.820 -0.037 0.000 1.908 459 A HA -0.126 4.194 4.320 -0.001 0.000 0.218 459 A C 2.316 179.898 177.584 -0.003 0.000 1.181 459 A CA 1.724 53.755 52.037 -0.009 0.000 0.627 459 A CB -0.637 18.364 19.000 0.002 0.000 0.818 459 A HN 0.381 nan 8.150 nan 0.000 0.445 460 I N -0.264 120.295 120.570 -0.018 0.000 2.179 460 I HA -0.248 3.921 4.170 -0.001 0.000 0.242 460 I C 1.975 177.995 176.117 -0.161 0.000 1.088 460 I CA 1.555 62.824 61.300 -0.052 0.000 1.357 460 I CB -0.556 37.418 38.000 -0.044 0.000 1.051 460 I HN 0.277 nan 8.210 nan 0.000 0.409 461 D N 0.976 121.316 120.400 -0.100 0.000 2.116 461 D HA -0.179 4.461 4.640 -0.001 0.000 0.193 461 D C 2.346 178.604 176.300 -0.070 0.000 0.998 461 D CA 1.320 55.268 54.000 -0.087 0.000 0.836 461 D CB -0.386 40.408 40.800 -0.009 0.000 0.951 461 D HN 0.278 nan 8.370 nan 0.000 0.449 462 L N 0.199 121.403 121.223 -0.031 0.000 2.012 462 L HA -0.181 4.158 4.340 -0.001 0.000 0.210 462 L C 2.664 179.538 176.870 0.007 0.000 1.073 462 L CA 0.859 55.696 54.840 -0.004 0.000 0.748 462 L CB -0.492 41.574 42.059 0.011 0.000 0.891 462 L HN 0.067 nan 8.230 nan 0.000 0.431 463 L N -0.747 120.485 121.223 0.015 0.000 2.083 463 L HA -0.204 4.135 4.340 -0.001 0.000 0.209 463 L C 2.858 179.782 176.870 0.091 0.000 1.083 463 L CA 1.083 55.968 54.840 0.075 0.000 0.752 463 L CB -0.534 41.605 42.059 0.134 0.000 0.899 463 L HN 0.256 nan 8.230 nan 0.000 0.433 464 R N 0.312 120.769 120.500 -0.072 0.000 2.096 464 R HA -0.178 4.161 4.340 -0.001 0.000 0.235 464 R C 2.309 178.615 176.300 0.010 0.000 1.127 464 R CA 1.444 57.466 56.100 -0.129 0.000 0.968 464 R CB -0.191 29.792 30.300 -0.528 0.000 0.861 464 R HN 0.358 nan 8.270 nan 0.000 0.440 465 A N 1.049 123.863 122.820 -0.011 0.000 1.898 465 A HA -0.118 4.202 4.320 -0.001 0.000 0.216 465 A C 1.706 179.318 177.584 0.046 0.000 1.181 465 A CA 1.137 53.183 52.037 0.015 0.000 0.620 465 A CB -0.342 18.661 19.000 0.005 0.000 0.819 465 A HN 0.287 nan 8.150 nan 0.000 0.442 466 E N 0.010 120.245 120.200 0.059 0.000 2.501 466 E HA 0.012 4.361 4.350 -0.001 0.000 0.203 466 E C 1.549 178.206 176.600 0.096 0.000 1.072 466 E CA 0.603 57.046 56.400 0.072 0.000 0.885 466 E CB -0.967 28.780 29.700 0.077 0.000 0.813 466 E HN 0.646 nan 8.360 nan 0.000 0.556 467 G N 1.828 110.694 108.800 0.110 0.000 2.672 467 G HA2 -0.458 3.501 3.960 -0.001 0.000 0.324 467 G HA3 -0.458 3.501 3.960 -0.001 0.000 0.324 467 G C 0.837 175.836 174.900 0.165 0.000 1.286 467 G CA 0.793 45.970 45.100 0.128 0.000 1.004 467 G HN 0.409 nan 8.290 nan 0.000 0.548 468 D N -0.503 119.983 120.400 0.142 0.000 2.277 468 D HA 0.076 4.715 4.640 -0.001 0.000 0.208 468 D C 2.383 178.785 176.300 0.170 0.000 0.962 468 D CA 0.897 55.002 54.000 0.175 0.000 0.865 468 D CB -0.030 40.851 40.800 0.136 0.000 0.939 468 D HN 0.320 nan 8.370 nan 0.000 0.510 469 R N 0.051 120.621 120.500 0.117 0.000 2.211 469 R HA -0.107 4.232 4.340 -0.001 0.000 0.240 469 R C 1.949 178.321 176.300 0.119 0.000 1.144 469 R CA 0.492 56.646 56.100 0.090 0.000 0.992 469 R CB -0.757 29.581 30.300 0.063 0.000 0.869 469 R HN 0.268 nan 8.270 nan 0.000 0.462 470 L N -0.105 121.222 121.223 0.173 0.000 1.990 470 L HA -0.167 4.172 4.340 -0.001 0.000 0.213 470 L C 0.042 176.987 176.870 0.125 0.000 1.072 470 L CA 1.827 56.764 54.840 0.160 0.000 0.755 470 L CB -0.767 41.430 42.059 0.229 0.000 0.889 470 L HN 0.225 nan 8.230 nan 0.000 0.432 471 H N -0.334 118.797 119.070 0.101 0.000 2.803 471 H HA 0.417 4.973 4.556 -0.001 0.000 0.330 471 H C 0.701 176.059 175.328 0.050 0.000 1.057 471 H CA 0.261 56.371 56.048 0.102 0.000 1.458 471 H CB 0.553 30.468 29.762 0.255 0.000 1.470 471 H HN 0.483 nan 8.280 nan 0.000 0.560 472 S N 2.285 118.041 115.700 0.093 0.000 2.786 472 S HA 0.493 4.963 4.470 -0.001 0.000 0.302 472 S C 0.695 175.318 174.600 0.038 0.000 1.080 472 S CA -1.034 57.190 58.200 0.040 0.000 0.925 472 S CB 1.606 64.807 63.200 0.003 0.000 1.325 472 S HN 0.651 nan 8.310 nan 0.000 0.576 473 R N 0.144 120.649 120.500 0.008 0.000 2.472 473 R HA 0.301 4.641 4.340 -0.001 0.000 0.279 473 R C 1.049 177.348 176.300 -0.002 0.000 0.953 473 R CA -0.173 55.925 56.100 -0.003 0.000 1.088 473 R CB 0.078 30.361 30.300 -0.027 0.000 1.197 473 R HN 0.556 nan 8.270 nan 0.000 0.536 474 K N 0.590 120.998 120.400 0.013 0.000 2.439 474 K HA -0.007 4.312 4.320 -0.001 0.000 0.197 474 K C 1.182 177.824 176.600 0.069 0.000 1.041 474 K CA 0.858 57.171 56.287 0.044 0.000 0.970 474 K CB 0.230 32.759 32.500 0.049 0.000 0.773 474 K HN 0.203 nan 8.250 nan 0.000 0.479 475 L N 0.110 121.345 121.223 0.020 0.000 2.731 475 L HA 0.154 4.493 4.340 -0.001 0.000 0.240 475 L C 0.557 177.375 176.870 -0.087 0.000 1.120 475 L CA -0.311 54.500 54.840 -0.048 0.000 0.913 475 L CB 0.191 42.233 42.059 -0.028 0.000 1.213 475 L HN -0.012 nan 8.230 nan 0.000 0.515 476 R N 1.181 121.660 120.500 -0.035 0.000 2.590 476 R HA 0.169 4.508 4.340 -0.001 0.000 0.274 476 R C 0.372 176.642 176.300 -0.049 0.000 1.061 476 R CA 0.214 56.296 56.100 -0.030 0.000 1.081 476 R CB 0.769 31.045 30.300 -0.039 0.000 0.984 476 R HN 0.115 nan 8.270 nan 0.000 0.448 477 T N -1.247 113.303 114.554 -0.007 0.000 2.910 477 T HA 0.276 4.625 4.350 -0.001 0.000 0.279 477 T C 0.996 175.735 174.700 0.065 0.000 0.989 477 T CA -0.741 61.406 62.100 0.078 0.000 0.968 477 T CB 0.415 69.355 68.868 0.120 0.000 1.135 477 T HN 0.323 nan 8.240 nan 0.000 0.562 478 F N 1.650 121.613 119.950 0.023 0.000 2.146 478 F HA 0.074 4.600 4.527 -0.001 0.000 0.298 478 F C 1.907 177.740 175.800 0.055 0.000 1.096 478 F CA 0.912 58.936 58.000 0.041 0.000 1.275 478 F CB -0.787 38.240 39.000 0.044 0.000 1.008 478 F HN 0.605 nan 8.300 nan 0.000 0.480 479 N N 0.056 118.905 118.700 0.248 0.000 2.378 479 N HA 0.044 4.783 4.740 -0.001 0.000 0.243 479 N C -0.348 175.213 175.510 0.085 0.000 1.137 479 N CA -0.129 53.021 53.050 0.166 0.000 0.862 479 N CB -0.592 37.978 38.487 0.140 0.000 1.116 479 N HN 0.033 nan 8.380 nan 0.000 0.499 480 E N 1.749 121.980 120.200 0.052 0.000 2.493 480 E HA 0.138 4.487 4.350 -0.001 0.000 0.255 480 E C -2.180 174.365 176.600 -0.092 0.000 0.999 480 E CA -1.638 54.760 56.400 -0.004 0.000 0.934 480 E CB 0.259 29.959 29.700 -0.001 0.000 0.940 480 E HN 0.257 nan 8.360 nan 0.000 0.473 481 P HA -0.005 nan 4.420 nan 0.000 0.268 481 P C -2.183 174.912 177.300 -0.342 0.000 1.208 481 P CA -0.830 62.081 63.100 -0.316 0.000 0.777 481 P CB 0.412 31.763 31.700 -0.580 0.000 0.875 482 P HA -0.105 nan 4.420 nan 0.000 0.215 482 P C 0.173 177.362 177.300 -0.187 0.000 1.153 482 P CA 1.247 63.966 63.100 -0.635 0.000 0.853 482 P CB -0.065 30.986 31.700 -1.081 0.000 0.788 483 F N 0.000 119.756 119.950 -0.324 0.000 2.459 483 F HA 0.186 4.713 4.527 -0.001 0.000 0.346 483 F C 1.665 177.458 175.800 -0.011 0.000 1.128 483 F CA -1.356 56.534 58.000 -0.184 0.000 1.268 483 F CB -0.599 38.334 39.000 -0.111 0.000 1.161 483 F HN -0.192 nan 8.300 nan 0.000 0.583 484 R N 0.000 120.595 120.500 0.158 0.000 2.786 484 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 484 R CA 0.000 56.151 56.100 0.085 0.000 0.921 484 R CB 0.000 29.968 30.300 -0.553 0.000 0.687 484 R HN 0.000 nan 8.270 nan 0.000 0.535