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 1t8y_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 0.000 176.860 176.870 -0.017 0.000 1.165 8 L CA 0.000 54.854 54.840 0.024 0.000 0.813 8 L CB 0.000 42.028 42.059 -0.052 0.000 0.961 9 T N 1.387 115.870 114.554 -0.118 0.000 2.936 9 T HA 0.718 5.068 4.350 -0.001 0.000 0.282 9 T C -2.285 172.191 174.700 -0.373 0.000 1.003 9 T CA -1.599 60.246 62.100 -0.425 0.000 1.005 9 T CB 1.800 70.465 68.868 -0.338 0.000 1.097 9 T HN 0.487 nan 8.240 nan 0.000 0.532 10 P HA -0.160 nan 4.420 nan 0.000 0.205 10 P C 1.790 178.998 177.300 -0.155 0.000 1.164 10 P CA 2.244 65.179 63.100 -0.275 0.000 0.938 10 P CB -0.505 31.035 31.700 -0.267 0.000 0.777 11 A N -0.690 122.051 122.820 -0.132 0.000 1.927 11 A HA -0.355 3.965 4.320 -0.001 0.000 0.220 11 A C 2.253 179.805 177.584 -0.053 0.000 1.185 11 A CA 2.354 54.348 52.037 -0.071 0.000 0.639 11 A CB -1.600 17.368 19.000 -0.053 0.000 0.820 11 A HN 0.305 nan 8.150 nan 0.000 0.451 12 Q N -0.918 118.842 119.800 -0.066 0.000 2.050 12 Q HA -0.110 4.230 4.340 -0.001 0.000 0.202 12 Q C 2.529 178.513 176.000 -0.026 0.000 0.980 12 Q CA 1.389 57.170 55.803 -0.037 0.000 0.840 12 Q CB -0.440 28.275 28.738 -0.038 0.000 0.898 12 Q HN 0.702 nan 8.270 nan 0.000 0.424 13 A N 1.277 124.070 122.820 -0.046 0.000 1.873 13 A HA -0.206 4.114 4.320 -0.001 0.000 0.218 13 A C 2.143 179.729 177.584 0.003 0.000 1.193 13 A CA 1.390 53.414 52.037 -0.021 0.000 0.629 13 A CB -0.912 18.068 19.000 -0.034 0.000 0.826 13 A HN 0.300 nan 8.150 nan 0.000 0.447 14 L N -0.459 120.759 121.223 -0.007 0.000 2.042 14 L HA -0.239 4.100 4.340 -0.001 0.000 0.210 14 L C 2.187 179.074 176.870 0.029 0.000 1.076 14 L CA 1.656 56.503 54.840 0.012 0.000 0.749 14 L CB -0.742 41.315 42.059 -0.002 0.000 0.893 14 L HN 0.379 nan 8.230 nan 0.000 0.432 15 D N -0.075 120.337 120.400 0.021 0.000 2.117 15 D HA -0.196 4.444 4.640 -0.001 0.000 0.198 15 D C 2.114 178.441 176.300 0.046 0.000 0.982 15 D CA 1.164 55.183 54.000 0.032 0.000 0.828 15 D CB -0.038 40.775 40.800 0.021 0.000 0.967 15 D HN 0.261 nan 8.370 nan 0.000 0.464 16 K N 0.558 120.982 120.400 0.040 0.000 2.148 16 K HA -0.062 4.258 4.320 -0.001 0.000 0.204 16 K C 2.288 178.934 176.600 0.076 0.000 1.050 16 K CA 0.454 56.772 56.287 0.052 0.000 0.942 16 K CB -0.009 32.516 32.500 0.041 0.000 0.724 16 K HN 0.063 nan 8.250 nan 0.000 0.446 17 L N 0.801 122.070 121.223 0.077 0.000 2.005 17 L HA -0.220 4.119 4.340 -0.001 0.000 0.207 17 L C 2.189 179.143 176.870 0.141 0.000 1.072 17 L CA 1.336 56.237 54.840 0.102 0.000 0.744 17 L CB -0.571 41.534 42.059 0.076 0.000 0.895 17 L HN 0.277 nan 8.230 nan 0.000 0.433 18 D N 0.161 120.632 120.400 0.118 0.000 2.127 18 D HA -0.256 4.384 4.640 -0.001 0.000 0.190 18 D C 2.062 178.459 176.300 0.161 0.000 1.000 18 D CA 1.834 55.922 54.000 0.146 0.000 0.839 18 D CB -0.024 40.834 40.800 0.097 0.000 0.955 18 D HN 0.355 nan 8.370 nan 0.000 0.446 19 A N 1.280 124.167 122.820 0.111 0.000 1.848 19 A HA -0.215 4.104 4.320 -0.001 0.000 0.217 19 A C 2.546 180.194 177.584 0.107 0.000 1.220 19 A CA 1.552 53.643 52.037 0.090 0.000 0.645 19 A CB -1.219 17.822 19.000 0.068 0.000 0.842 19 A HN 0.266 nan 8.150 nan 0.000 0.451 20 L N -2.126 119.168 121.223 0.119 0.000 2.064 20 L HA -0.283 4.057 4.340 -0.001 0.000 0.216 20 L C 2.610 179.584 176.870 0.173 0.000 1.077 20 L CA 2.223 57.142 54.840 0.131 0.000 0.766 20 L CB -0.575 41.567 42.059 0.137 0.000 0.890 20 L HN 0.669 nan 8.230 nan 0.000 0.435 21 Y N 0.918 121.262 120.300 0.073 0.000 2.092 21 Y HA -0.256 4.293 4.550 -0.001 0.000 0.282 21 Y C 2.650 178.577 175.900 0.046 0.000 1.126 21 Y CA 1.699 59.840 58.100 0.069 0.000 1.111 21 Y CB -0.333 38.179 38.460 0.088 0.000 0.987 21 Y HN 0.150 nan 8.280 nan 0.000 0.489 22 E N 0.466 120.660 120.200 -0.011 0.000 2.086 22 E HA -0.349 4.001 4.350 -0.001 0.000 0.200 22 E C 2.161 178.695 176.600 -0.111 0.000 1.012 22 E CA 1.795 58.123 56.400 -0.119 0.000 0.812 22 E CB -0.742 28.960 29.700 0.004 0.000 0.743 22 E HN 0.669 nan 8.360 nan 0.000 0.453 23 Q N 0.441 120.225 119.800 -0.026 0.000 2.029 23 Q HA -0.170 4.169 4.340 -0.001 0.000 0.209 23 Q C 2.402 178.398 176.000 -0.006 0.000 0.999 23 Q CA 2.171 57.974 55.803 -0.001 0.000 0.857 23 Q CB -0.026 28.732 28.738 0.033 0.000 0.926 23 Q HN 0.152 nan 8.270 nan 0.000 0.415 24 S N -0.182 115.511 115.700 -0.011 0.000 2.356 24 S HA -0.153 4.317 4.470 -0.001 0.000 0.223 24 S C 1.878 176.451 174.600 -0.046 0.000 1.032 24 S CA 1.212 59.429 58.200 0.027 0.000 1.005 24 S CB -0.486 62.736 63.200 0.038 0.000 0.867 24 S HN 0.458 nan 8.310 nan 0.000 0.449 25 V N 1.834 121.603 119.914 -0.241 0.000 2.343 25 V HA -0.131 3.989 4.120 -0.001 0.000 0.247 25 V C 2.018 178.022 176.094 -0.149 0.000 1.051 25 V CA 1.856 63.993 62.300 -0.272 0.000 1.036 25 V CB -0.564 30.969 31.823 -0.484 0.000 0.654 25 V HN 0.367 nan 8.190 nan 0.000 0.451 26 V N 0.895 120.742 119.914 -0.113 0.000 2.295 26 V HA -0.201 3.918 4.120 -0.001 0.000 0.246 26 V C 2.983 179.076 176.094 -0.002 0.000 1.049 26 V CA 2.241 64.509 62.300 -0.054 0.000 1.024 26 V CB -1.416 30.385 31.823 -0.036 0.000 0.648 26 V HN 0.692 nan 8.190 nan 0.000 0.447 27 A N -0.775 122.077 122.820 0.054 0.000 1.940 27 A HA -0.179 4.140 4.320 -0.001 0.000 0.219 27 A C 2.277 180.004 177.584 0.237 0.000 1.176 27 A CA 1.920 54.058 52.037 0.169 0.000 0.631 27 A CB -0.464 18.674 19.000 0.230 0.000 0.814 27 A HN 0.491 nan 8.150 nan 0.000 0.446 28 L N -1.281 119.969 121.223 0.044 0.000 2.095 28 L HA -0.104 4.236 4.340 -0.001 0.000 0.204 28 L C 2.813 179.541 176.870 -0.237 0.000 1.080 28 L CA 1.097 55.730 54.840 -0.345 0.000 0.759 28 L CB -0.325 41.442 42.059 -0.487 0.000 0.914 28 L HN 0.380 nan 8.230 nan 0.000 0.439 29 R N -0.206 120.207 120.500 -0.146 0.000 2.083 29 R HA -0.245 4.095 4.340 -0.001 0.000 0.237 29 R C 2.025 178.272 176.300 -0.088 0.000 1.137 29 R CA 2.035 58.059 56.100 -0.126 0.000 0.951 29 R CB -0.463 29.785 30.300 -0.087 0.000 0.851 29 R HN 0.390 nan 8.270 nan 0.000 0.434 30 N N 0.315 119.000 118.700 -0.026 0.000 2.025 30 N HA -0.190 4.549 4.740 -0.001 0.000 0.194 30 N C 1.666 177.204 175.510 0.047 0.000 1.044 30 N CA 1.943 55.004 53.050 0.019 0.000 0.851 30 N CB -0.263 38.258 38.487 0.057 0.000 1.036 30 N HN 0.253 nan 8.380 nan 0.000 0.422 31 A N 0.602 123.488 122.820 0.110 0.000 1.903 31 A HA -0.183 4.136 4.320 -0.001 0.000 0.219 31 A C 2.320 179.959 177.584 0.090 0.000 1.191 31 A CA 1.610 53.783 52.037 0.227 0.000 0.638 31 A CB -1.003 18.280 19.000 0.472 0.000 0.823 31 A HN 0.433 nan 8.150 nan 0.000 0.451 32 I N -0.583 119.858 120.570 -0.215 0.000 2.179 32 I HA -0.221 3.949 4.170 -0.001 0.000 0.242 32 I C 2.757 178.786 176.117 -0.148 0.000 1.088 32 I CA 1.210 62.243 61.300 -0.444 0.000 1.357 32 I CB -0.844 36.847 38.000 -0.515 0.000 1.051 32 I HN 0.413 nan 8.210 nan 0.000 0.409 33 G N 0.930 109.679 108.800 -0.085 0.000 2.459 33 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.217 33 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.217 33 G C 1.340 176.247 174.900 0.012 0.000 1.183 33 G CA 1.072 46.151 45.100 -0.036 0.000 0.776 33 G HN 0.319 nan 8.290 nan 0.000 0.552 34 N N -0.544 118.185 118.700 0.048 0.000 2.184 34 N HA -0.161 4.578 4.740 -0.001 0.000 0.190 34 N C 1.666 177.238 175.510 0.104 0.000 1.011 34 N CA 1.303 54.398 53.050 0.074 0.000 0.867 34 N CB -0.385 38.167 38.487 0.107 0.000 0.993 34 N HN 0.570 nan 8.380 nan 0.000 0.433 35 Y N 0.719 121.046 120.300 0.045 0.000 2.231 35 Y HA 0.123 4.672 4.550 -0.001 0.000 0.294 35 Y C 1.959 177.868 175.900 0.016 0.000 1.120 35 Y CA 0.968 59.116 58.100 0.081 0.000 1.141 35 Y CB -0.203 38.385 38.460 0.214 0.000 1.022 35 Y HN -0.043 nan 8.280 nan 0.000 0.523 36 I N 0.194 120.788 120.570 0.040 0.000 2.163 36 I HA -0.355 3.814 4.170 -0.001 0.000 0.243 36 I C 2.502 178.551 176.117 -0.113 0.000 1.085 36 I CA 2.118 63.388 61.300 -0.050 0.000 1.347 36 I CB -0.860 37.132 38.000 -0.012 0.000 1.044 36 I HN 0.422 nan 8.210 nan 0.000 0.408 37 T N -1.898 112.611 114.554 -0.076 0.000 2.732 37 T HA -0.114 4.236 4.350 -0.001 0.000 0.261 37 T C 1.858 176.504 174.700 -0.091 0.000 1.040 37 T CA 1.491 63.550 62.100 -0.069 0.000 1.145 37 T CB -0.515 68.329 68.868 -0.039 0.000 0.866 37 T HN 0.439 nan 8.240 nan 0.000 0.427 38 S N -0.086 115.556 115.700 -0.097 0.000 2.506 38 S HA 0.505 4.975 4.470 -0.001 0.000 0.219 38 S C 1.832 176.333 174.600 -0.165 0.000 1.031 38 S CA 0.484 58.624 58.200 -0.100 0.000 0.911 38 S CB -0.005 63.162 63.200 -0.054 0.000 0.812 38 S HN 1.469 nan 8.310 nan 0.000 0.497 39 G N 1.424 110.056 108.800 -0.280 0.000 2.131 39 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.223 39 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.223 39 G C -0.272 174.524 174.900 -0.172 0.000 0.990 39 G CA 0.131 44.949 45.100 -0.471 0.000 0.671 39 G HN 0.743 nan 8.290 nan 0.000 0.521 40 E N -0.016 120.172 120.200 -0.020 0.000 2.354 40 E HA 0.520 4.870 4.350 -0.001 0.000 0.269 40 E C -0.119 176.613 176.600 0.220 0.000 1.036 40 E CA -0.631 55.814 56.400 0.075 0.000 0.876 40 E CB 0.406 30.143 29.700 0.061 0.000 1.009 40 E HN 0.126 nan 8.360 nan 0.000 0.416 41 L N 5.086 126.368 121.223 0.098 0.000 2.334 41 L HA 0.465 4.804 4.340 -0.001 0.000 0.272 41 L C -2.112 174.775 176.870 0.029 0.000 1.020 41 L CA -1.991 52.864 54.840 0.025 0.000 0.812 41 L CB 0.926 42.879 42.059 -0.176 0.000 1.264 41 L HN 0.585 nan 8.230 nan 0.000 0.439 42 P HA 0.185 nan 4.420 nan 0.000 0.274 42 P C -1.397 175.886 177.300 -0.029 0.000 1.231 42 P CA -0.548 62.588 63.100 0.061 0.000 0.790 42 P CB 0.363 32.169 31.700 0.176 0.000 0.951 43 D N 2.270 122.645 120.400 -0.042 0.000 2.325 43 D HA -0.012 4.627 4.640 -0.001 0.000 0.251 43 D C 0.559 176.811 176.300 -0.081 0.000 1.196 43 D CA -0.292 53.675 54.000 -0.056 0.000 0.866 43 D CB 0.889 41.662 40.800 -0.045 0.000 1.101 43 D HN 0.203 nan 8.370 nan 0.000 0.476 44 E N 2.811 122.972 120.200 -0.065 0.000 2.253 44 E HA -0.276 4.073 4.350 -0.001 0.000 0.202 44 E C 1.314 177.871 176.600 -0.071 0.000 1.014 44 E CA 1.079 57.441 56.400 -0.063 0.000 0.823 44 E CB -0.232 29.445 29.700 -0.037 0.000 0.736 44 E HN 0.660 nan 8.360 nan 0.000 0.478 45 N N 0.518 119.179 118.700 -0.065 0.000 2.106 45 N HA -0.099 4.641 4.740 -0.001 0.000 0.188 45 N C 1.664 177.125 175.510 -0.082 0.000 1.029 45 N CA 1.770 54.784 53.050 -0.060 0.000 0.848 45 N CB -0.217 38.243 38.487 -0.045 0.000 1.007 45 N HN 0.133 nan 8.380 nan 0.000 0.423 46 A N 0.524 123.281 122.820 -0.105 0.000 1.972 46 A HA -0.095 4.224 4.320 -0.001 0.000 0.219 46 A C 2.192 179.655 177.584 -0.201 0.000 1.169 46 A CA 1.095 53.051 52.037 -0.134 0.000 0.635 46 A CB -0.431 18.484 19.000 -0.142 0.000 0.810 46 A HN 0.334 nan 8.150 nan 0.000 0.446 47 R N -0.350 120.001 120.500 -0.249 0.000 2.062 47 R HA -0.072 4.267 4.340 -0.001 0.000 0.231 47 R C 1.987 178.201 176.300 -0.144 0.000 1.136 47 R CA 1.323 57.244 56.100 -0.298 0.000 0.948 47 R CB -0.281 29.866 30.300 -0.254 0.000 0.845 47 R HN 0.250 nan 8.270 nan 0.000 0.430 48 K N 0.778 121.122 120.400 -0.093 0.000 2.160 48 K HA -0.214 4.105 4.320 -0.001 0.000 0.206 48 K C 1.995 178.566 176.600 -0.049 0.000 1.047 48 K CA 1.299 57.553 56.287 -0.054 0.000 0.930 48 K CB -0.163 32.312 32.500 -0.042 0.000 0.720 48 K HN 0.105 nan 8.250 nan 0.000 0.450 49 Q N -0.046 119.716 119.800 -0.063 0.000 2.369 49 Q HA -0.036 4.303 4.340 -0.001 0.000 0.206 49 Q C 0.395 176.374 176.000 -0.036 0.000 0.963 49 Q CA 1.173 56.949 55.803 -0.046 0.000 0.894 49 Q CB 0.144 28.851 28.738 -0.052 0.000 0.965 49 Q HN 0.473 nan 8.270 nan 0.000 0.475 50 G N -0.447 108.322 108.800 -0.051 0.000 2.237 50 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.153 50 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.153 50 G C 0.274 175.155 174.900 -0.032 0.000 1.039 50 G CA 0.203 45.294 45.100 -0.015 0.000 0.719 50 G HN 0.334 nan 8.290 nan 0.000 0.491 51 L N -0.774 120.358 121.223 -0.151 0.000 1.994 51 L HA 0.186 4.526 4.340 -0.001 0.000 0.208 51 L C 2.360 179.226 176.870 -0.007 0.000 1.071 51 L CA 1.923 56.623 54.840 -0.232 0.000 0.745 51 L CB -0.116 41.556 42.059 -0.645 0.000 0.892 51 L HN 0.450 nan 8.230 nan 0.000 0.431 52 F N -1.513 118.463 119.950 0.043 0.000 2.727 52 F HA 0.120 4.647 4.527 -0.001 0.000 0.302 52 F C 1.017 176.833 175.800 0.027 0.000 1.097 52 F CA -0.964 57.056 58.000 0.033 0.000 1.330 52 F CB 0.350 39.393 39.000 0.071 0.000 1.084 52 F HN -0.203 nan 8.300 nan 0.000 0.578 53 V N 0.960 121.008 119.914 0.224 0.000 2.999 53 V HA -0.165 3.954 4.120 -0.001 0.000 0.307 53 V C 0.064 176.302 176.094 0.240 0.000 1.084 53 V CA -0.093 62.346 62.300 0.231 0.000 1.155 53 V CB 0.134 32.064 31.823 0.178 0.000 0.975 53 V HN 0.054 nan 8.190 nan 0.000 0.490 54 Y N 4.040 124.479 120.300 0.232 0.000 2.300 54 Y HA 0.341 4.890 4.550 -0.001 0.000 0.328 54 Y C -1.735 174.281 175.900 0.194 0.000 1.270 54 Y CA -2.061 56.188 58.100 0.249 0.000 1.352 54 Y CB 0.269 38.855 38.460 0.211 0.000 1.286 54 Y HN 0.469 nan 8.280 nan 0.000 0.536 55 P HA 0.085 nan 4.420 nan 0.000 0.272 55 P C -1.022 176.393 177.300 0.192 0.000 1.240 55 P CA -0.381 62.857 63.100 0.231 0.000 0.791 55 P CB 0.814 32.633 31.700 0.198 0.000 0.978 56 S N 1.244 117.028 115.700 0.140 0.000 2.659 56 S HA 0.515 4.985 4.470 -0.001 0.000 0.312 56 S C -1.185 173.465 174.600 0.084 0.000 1.114 56 S CA -0.662 57.605 58.200 0.111 0.000 1.063 56 S CB -0.241 63.028 63.200 0.114 0.000 0.996 56 S HN 0.293 nan 8.310 nan 0.000 0.478 57 L N 5.660 126.925 121.223 0.070 0.000 2.275 57 L HA 0.722 5.062 4.340 -0.001 0.000 0.288 57 L C -0.500 176.399 176.870 0.049 0.000 1.046 57 L CA 0.558 55.437 54.840 0.065 0.000 0.805 57 L CB 1.302 43.413 42.059 0.088 0.000 1.193 57 L HN 0.678 nan 8.230 nan 0.000 0.426 58 T N 4.417 119.003 114.554 0.054 0.000 2.861 58 T HA 0.702 5.051 4.350 -0.001 0.000 0.287 58 T C -0.960 173.791 174.700 0.085 0.000 1.003 58 T CA -0.483 61.658 62.100 0.069 0.000 0.977 58 T CB 1.754 70.668 68.868 0.077 0.000 0.996 58 T HN 0.352 nan 8.240 nan 0.000 0.448 59 V N 2.793 122.790 119.914 0.139 0.000 2.656 59 V HA 0.686 4.805 4.120 -0.001 0.000 0.307 59 V C -0.174 176.092 176.094 0.288 0.000 1.051 59 V CA -0.671 61.748 62.300 0.198 0.000 0.893 59 V CB 2.292 34.240 31.823 0.209 0.000 0.999 59 V HN 1.023 nan 8.190 nan 0.000 0.426 60 T N 3.246 117.959 114.554 0.264 0.000 2.893 60 T HA 0.566 4.916 4.350 -0.001 0.000 0.291 60 T C -1.670 173.142 174.700 0.187 0.000 1.028 60 T CA -0.410 61.836 62.100 0.242 0.000 0.995 60 T CB 1.833 70.836 68.868 0.226 0.000 1.051 60 T HN 0.669 nan 8.240 nan 0.000 0.470 61 W N 3.978 125.163 121.300 -0.192 0.000 2.900 61 W HA 0.364 5.024 4.660 -0.001 0.000 0.336 61 W C 0.447 176.872 176.519 -0.157 0.000 1.064 61 W CA -1.520 55.626 57.345 -0.332 0.000 1.237 61 W CB 1.233 30.104 29.460 -0.982 0.000 1.391 61 W HN 0.784 nan 8.180 nan 0.000 0.468 62 D N 2.597 122.757 120.400 -0.400 0.000 2.350 62 D HA 0.017 4.657 4.640 -0.001 0.000 0.216 62 D C 1.450 177.312 176.300 -0.730 0.000 0.968 62 D CA 1.023 54.770 54.000 -0.422 0.000 0.894 62 D CB -0.215 40.415 40.800 -0.283 0.000 0.909 62 D HN 0.900 nan 8.370 nan 0.000 0.520 63 G N 0.618 108.431 108.800 -1.646 0.000 2.149 63 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.235 63 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.235 63 G C 0.085 174.282 174.900 -1.172 0.000 1.018 63 G CA 0.378 44.320 45.100 -1.929 0.000 0.728 63 G HN 0.937 nan 8.290 nan 0.000 0.508 64 S N -0.859 114.325 115.700 -0.860 0.000 2.721 64 S HA 0.735 5.205 4.470 -0.001 0.000 0.264 64 S C -0.591 174.018 174.600 0.015 0.000 1.161 64 S CA 0.143 58.186 58.200 -0.262 0.000 1.113 64 S CB 2.225 65.306 63.200 -0.199 0.000 1.079 64 S HN 0.714 nan 8.310 nan 0.000 0.479 65 T N 2.281 116.964 114.554 0.215 0.000 2.912 65 T HA 0.467 4.816 4.350 -0.001 0.000 0.299 65 T C 1.509 176.286 174.700 0.129 0.000 1.052 65 T CA -0.384 61.854 62.100 0.229 0.000 0.996 65 T CB 1.882 70.961 68.868 0.352 0.000 1.070 65 T HN 0.710 nan 8.240 nan 0.000 0.465 66 T N 0.066 114.657 114.554 0.061 0.000 2.708 66 T HA -0.117 4.233 4.350 -0.001 0.000 0.266 66 T C 0.882 175.596 174.700 0.023 0.000 1.037 66 T CA 1.063 63.183 62.100 0.033 0.000 1.146 66 T CB -0.252 68.623 68.868 0.012 0.000 0.865 66 T HN 0.696 nan 8.240 nan 0.000 0.435 67 N N 1.458 120.154 118.700 -0.006 0.000 2.813 67 N HA 0.326 5.065 4.740 -0.001 0.000 0.282 67 N C -3.504 171.955 175.510 -0.086 0.000 1.748 67 N CA -1.583 51.449 53.050 -0.030 0.000 0.860 67 N CB 0.747 39.209 38.487 -0.041 0.000 1.204 67 N HN 0.194 nan 8.380 nan 0.000 0.490 68 P HA 0.231 nan 4.420 nan 0.000 0.267 68 P C -2.429 174.788 177.300 -0.139 0.000 1.209 68 P CA -0.520 62.482 63.100 -0.164 0.000 0.763 68 P CB 0.086 31.848 31.700 0.103 0.000 0.816 69 P HA 0.022 nan 4.420 nan 0.000 0.262 69 P C 0.449 177.717 177.300 -0.052 0.000 1.199 69 P CA 0.369 63.388 63.100 -0.136 0.000 0.763 69 P CB 0.400 31.998 31.700 -0.169 0.000 0.790 70 K N 1.401 121.775 120.400 -0.044 0.000 2.374 70 K HA 0.144 4.463 4.320 -0.001 0.000 0.202 70 K C 1.030 177.603 176.600 -0.045 0.000 1.040 70 K CA 0.438 56.712 56.287 -0.022 0.000 1.085 70 K CB 0.334 32.834 32.500 0.000 0.000 0.873 70 K HN 0.291 nan 8.250 nan 0.000 0.539 71 T N 0.250 114.765 114.554 -0.066 0.000 3.034 71 T HA 0.092 4.441 4.350 -0.001 0.000 0.248 71 T C 0.886 175.521 174.700 -0.109 0.000 1.040 71 T CA -0.105 61.952 62.100 -0.073 0.000 1.107 71 T CB 0.528 69.358 68.868 -0.063 0.000 0.932 71 T HN 0.106 nan 8.240 nan 0.000 0.474 72 R N 1.154 121.559 120.500 -0.158 0.000 2.640 72 R HA 0.257 4.597 4.340 -0.001 0.000 0.270 72 R C 1.283 177.428 176.300 -0.259 0.000 1.024 72 R CA 0.301 56.239 56.100 -0.271 0.000 1.085 72 R CB 0.296 30.376 30.300 -0.366 0.000 0.963 72 R HN 0.215 nan 8.270 nan 0.000 0.426 73 A N 4.920 127.563 122.820 -0.296 0.000 2.016 73 A HA 0.070 4.389 4.320 -0.001 0.000 0.217 73 A C 0.182 177.738 177.584 -0.047 0.000 1.162 73 A CA 0.694 52.667 52.037 -0.106 0.000 0.662 73 A CB -0.173 18.874 19.000 0.078 0.000 0.812 73 A HN 0.655 nan 8.150 nan 0.000 0.450 74 F N -4.725 115.192 119.950 -0.055 0.000 2.691 74 F HA 0.665 5.191 4.527 -0.001 0.000 0.334 74 F C 0.831 176.556 175.800 -0.125 0.000 1.107 74 F CA -1.304 56.649 58.000 -0.079 0.000 0.991 74 F CB 0.491 39.452 39.000 -0.065 0.000 1.400 74 F HN 0.402 nan 8.300 nan 0.000 0.503 75 G N 1.430 110.309 108.800 0.131 0.000 2.295 75 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.287 75 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.287 75 G C -0.262 174.458 174.900 -0.300 0.000 1.055 75 G CA 0.091 45.152 45.100 -0.066 0.000 0.922 75 G HN 0.767 nan 8.290 nan 0.000 0.503 76 R N -1.720 118.513 120.500 -0.446 0.000 2.939 76 R HA 0.758 5.097 4.340 -0.001 0.000 0.254 76 R C -1.114 174.573 176.300 -1.022 0.000 1.123 76 R CA -0.896 54.878 56.100 -0.543 0.000 1.020 76 R CB 1.093 31.257 30.300 -0.226 0.000 1.206 76 R HN 0.074 nan 8.270 nan 0.000 0.491 77 F N -0.373 119.051 119.950 -0.877 0.000 2.477 77 F HA 0.278 4.804 4.527 -0.001 0.000 0.335 77 F C 1.254 176.839 175.800 -0.359 0.000 1.130 77 F CA -0.452 57.039 58.000 -0.849 0.000 0.948 77 F CB 2.213 40.331 39.000 -1.470 0.000 1.154 77 F HN 0.456 nan 8.300 nan 0.000 0.439 78 T N 1.071 115.605 114.554 -0.032 0.000 2.809 78 T HA -0.059 4.291 4.350 -0.001 0.000 0.260 78 T C 0.100 174.959 174.700 0.265 0.000 1.039 78 T CA 1.592 63.746 62.100 0.091 0.000 1.141 78 T CB -0.244 68.692 68.868 0.113 0.000 0.869 78 T HN 0.717 nan 8.240 nan 0.000 0.437 79 H N -1.220 118.104 119.070 0.424 0.000 2.960 79 H HA 0.807 5.362 4.556 -0.001 0.000 0.303 79 H C -0.838 174.810 175.328 0.534 0.000 1.412 79 H CA -1.164 55.123 56.048 0.398 0.000 1.227 79 H CB 0.729 30.631 29.762 0.234 0.000 1.912 79 H HN 0.071 nan 8.280 nan 0.000 0.583 80 A N -0.178 122.936 122.820 0.490 0.000 2.303 80 A HA 0.813 5.132 4.320 -0.001 0.000 0.317 80 A C 0.573 178.345 177.584 0.314 0.000 1.149 80 A CA 0.152 52.347 52.037 0.264 0.000 0.822 80 A CB 0.015 18.920 19.000 -0.158 0.000 1.131 80 A HN 1.559 nan 8.150 nan 0.000 0.493 81 G N -0.516 108.405 108.800 0.203 0.000 2.350 81 G HA2 0.420 4.379 3.960 -0.001 0.000 0.276 81 G HA3 0.420 4.379 3.960 -0.001 0.000 0.276 81 G C -0.864 174.081 174.900 0.074 0.000 1.313 81 G CA -0.165 44.986 45.100 0.085 0.000 0.903 81 G HN 1.138 nan 8.290 nan 0.000 0.490 82 S N -0.178 115.503 115.700 -0.033 0.000 2.449 82 S HA 0.727 5.196 4.470 -0.001 0.000 0.310 82 S C -1.495 173.078 174.600 -0.044 0.000 1.096 82 S CA -0.280 57.961 58.200 0.068 0.000 1.095 82 S CB 0.952 64.198 63.200 0.076 0.000 1.007 82 S HN 0.466 nan 8.310 nan 0.000 0.474 83 Y N 1.030 121.398 120.300 0.113 0.000 2.341 83 Y HA 0.649 5.199 4.550 -0.001 0.000 0.338 83 Y C 0.689 176.587 175.900 -0.004 0.000 0.965 83 Y CA -0.654 57.478 58.100 0.054 0.000 1.108 83 Y CB 1.894 40.367 38.460 0.022 0.000 1.180 83 Y HN 0.549 nan 8.280 nan 0.000 0.458 84 T N 0.838 115.462 114.554 0.117 0.000 2.831 84 T HA 0.813 5.163 4.350 -0.001 0.000 0.287 84 T C -1.111 173.589 174.700 -0.000 0.000 1.070 84 T CA -0.371 61.763 62.100 0.056 0.000 1.010 84 T CB 1.926 70.845 68.868 0.085 0.000 1.264 84 T HN 0.733 nan 8.240 nan 0.000 0.532 85 T N 0.609 115.161 114.554 -0.002 0.000 2.983 85 T HA 0.465 4.814 4.350 -0.001 0.000 0.357 85 T C -1.029 173.667 174.700 -0.007 0.000 1.830 85 T CA -0.175 61.908 62.100 -0.028 0.000 1.080 85 T CB 0.625 69.449 68.868 -0.074 0.000 1.675 85 T HN 1.004 nan 8.240 nan 0.000 0.497 86 T N 2.388 116.916 114.554 -0.043 0.000 2.904 86 T HA 0.741 5.091 4.350 -0.001 0.000 0.290 86 T C 0.002 174.652 174.700 -0.083 0.000 1.018 86 T CA -0.815 61.258 62.100 -0.044 0.000 1.075 86 T CB 0.519 69.295 68.868 -0.154 0.000 0.986 86 T HN 0.503 nan 8.240 nan 0.000 0.523 87 I N 1.002 121.561 120.570 -0.019 0.000 2.646 87 I HA 0.623 4.793 4.170 -0.001 0.000 0.299 87 I C 0.341 176.446 176.117 -0.020 0.000 1.036 87 I CA -0.487 60.786 61.300 -0.045 0.000 1.074 87 I CB 2.010 40.013 38.000 0.005 0.000 1.258 87 I HN 0.910 nan 8.210 nan 0.000 0.430 88 T N 4.069 118.536 114.554 -0.145 0.000 2.864 88 T HA 0.400 4.749 4.350 -0.001 0.000 0.299 88 T C -0.598 173.884 174.700 -0.364 0.000 1.166 88 T CA -0.505 61.434 62.100 -0.268 0.000 1.007 88 T CB 0.999 69.905 68.868 0.062 0.000 1.219 88 T HN 0.610 nan 8.240 nan 0.000 0.506 89 R N 0.952 121.029 120.500 -0.706 0.000 3.109 89 R HA -0.136 4.203 4.340 -0.001 0.000 0.241 89 R C -2.301 174.003 176.300 0.006 0.000 0.882 89 R CA 0.481 56.467 56.100 -0.191 0.000 0.604 89 R CB -2.071 28.273 30.300 0.073 0.000 1.040 89 R HN 0.577 nan 8.270 nan 0.000 0.480 90 P HA -0.120 nan 4.420 nan 0.000 0.218 90 P C 1.301 178.653 177.300 0.086 0.000 1.148 90 P CA 1.175 64.302 63.100 0.045 0.000 0.822 90 P CB 0.184 31.899 31.700 0.025 0.000 0.784 91 T N 0.200 114.793 114.554 0.065 0.000 2.643 91 T HA -0.159 4.190 4.350 -0.001 0.000 0.264 91 T C 1.670 176.364 174.700 -0.011 0.000 1.045 91 T CA 1.205 63.329 62.100 0.040 0.000 1.155 91 T CB -1.082 67.814 68.868 0.046 0.000 0.863 91 T HN 0.016 nan 8.240 nan 0.000 0.420 92 L N 0.542 121.720 121.223 -0.075 0.000 2.043 92 L HA -0.048 4.291 4.340 -0.001 0.000 0.212 92 L C 1.507 178.166 176.870 -0.352 0.000 1.075 92 L CA 1.866 56.548 54.840 -0.264 0.000 0.752 92 L CB -0.782 41.017 42.059 -0.434 0.000 0.891 92 L HN 0.235 nan 8.230 nan 0.000 0.432 93 F N -0.948 118.987 119.950 -0.025 0.000 2.732 93 F HA 0.178 4.704 4.527 -0.001 0.000 0.303 93 F C 2.171 177.995 175.800 0.039 0.000 1.110 93 F CA 0.312 58.324 58.000 0.020 0.000 1.355 93 F CB -0.423 38.601 39.000 0.039 0.000 1.081 93 F HN 0.083 nan 8.300 nan 0.000 0.565 94 R N 1.066 121.642 120.500 0.126 0.000 2.112 94 R HA -0.221 4.118 4.340 -0.001 0.000 0.242 94 R C 1.996 178.323 176.300 0.045 0.000 1.137 94 R CA 2.526 58.668 56.100 0.069 0.000 0.944 94 R CB -1.019 29.301 30.300 0.034 0.000 0.857 94 R HN 0.154 nan 8.270 nan 0.000 0.435 95 S N -0.262 115.466 115.700 0.046 0.000 2.365 95 S HA -0.245 4.225 4.470 -0.001 0.000 0.221 95 S C 1.725 176.340 174.600 0.025 0.000 1.037 95 S CA 1.466 59.684 58.200 0.030 0.000 1.060 95 S CB -1.025 62.197 63.200 0.037 0.000 0.974 95 S HN 0.531 nan 8.310 nan 0.000 0.427 96 Y N 2.523 122.797 120.300 -0.045 0.000 2.053 96 Y HA -0.172 4.378 4.550 -0.001 0.000 0.277 96 Y C 2.125 177.911 175.900 -0.190 0.000 1.159 96 Y CA 1.390 59.435 58.100 -0.093 0.000 1.125 96 Y CB -0.790 37.680 38.460 0.017 0.000 0.969 96 Y HN 0.124 nan 8.280 nan 0.000 0.492 97 L N 0.303 121.421 121.223 -0.174 0.000 2.043 97 L HA -0.316 4.024 4.340 -0.001 0.000 0.212 97 L C 2.388 179.044 176.870 -0.358 0.000 1.075 97 L CA 1.958 56.588 54.840 -0.350 0.000 0.752 97 L CB -0.758 41.271 42.059 -0.050 0.000 0.891 97 L HN 0.368 nan 8.230 nan 0.000 0.432 98 N N 0.065 118.644 118.700 -0.201 0.000 2.062 98 N HA -0.259 4.480 4.740 -0.001 0.000 0.191 98 N C 1.831 177.220 175.510 -0.201 0.000 1.042 98 N CA 1.669 54.623 53.050 -0.159 0.000 0.845 98 N CB -0.137 38.299 38.487 -0.085 0.000 1.024 98 N HN 0.257 nan 8.380 nan 0.000 0.424 99 E N -0.554 119.518 120.200 -0.214 0.000 2.114 99 E HA -0.294 4.056 4.350 -0.001 0.000 0.199 99 E C 1.526 177.967 176.600 -0.266 0.000 1.008 99 E CA 1.319 57.602 56.400 -0.196 0.000 0.810 99 E CB -0.003 29.585 29.700 -0.186 0.000 0.739 99 E HN 0.456 nan 8.360 nan 0.000 0.456 100 Q N 0.325 119.807 119.800 -0.531 0.000 1.994 100 Q HA -0.073 4.267 4.340 -0.001 0.000 0.198 100 Q C 2.584 178.384 176.000 -0.333 0.000 0.976 100 Q CA 0.872 56.298 55.803 -0.628 0.000 0.828 100 Q CB -0.572 27.257 28.738 -1.516 0.000 0.894 100 Q HN 0.385 nan 8.270 nan 0.000 0.432 101 L N 0.601 121.635 121.223 -0.314 0.000 2.043 101 L HA -0.237 4.102 4.340 -0.001 0.000 0.212 101 L C 2.437 179.332 176.870 0.042 0.000 1.075 101 L CA 1.555 56.383 54.840 -0.019 0.000 0.752 101 L CB -0.800 41.237 42.059 -0.037 0.000 0.891 101 L HN 0.264 nan 8.230 nan 0.000 0.432 102 T N 0.287 114.830 114.554 -0.019 0.000 2.635 102 T HA -0.233 4.117 4.350 -0.001 0.000 0.267 102 T C 1.943 176.713 174.700 0.118 0.000 1.040 102 T CA 1.471 63.607 62.100 0.059 0.000 1.156 102 T CB -0.387 68.485 68.868 0.006 0.000 0.863 102 T HN 0.198 nan 8.240 nan 0.000 0.430 103 L N 0.361 121.614 121.223 0.050 0.000 2.013 103 L HA -0.148 4.191 4.340 -0.001 0.000 0.212 103 L C 2.559 179.502 176.870 0.123 0.000 1.073 103 L CA 1.413 56.289 54.840 0.060 0.000 0.753 103 L CB -0.670 41.406 42.059 0.028 0.000 0.890 103 L HN 0.283 nan 8.230 nan 0.000 0.432 104 L N -2.180 119.122 121.223 0.131 0.000 2.093 104 L HA -0.237 4.103 4.340 -0.001 0.000 0.208 104 L C 2.592 179.657 176.870 0.325 0.000 1.085 104 L CA 1.033 55.997 54.840 0.206 0.000 0.755 104 L CB -0.684 41.454 42.059 0.132 0.000 0.904 104 L HN 0.181 nan 8.230 nan 0.000 0.435 105 Y N 1.146 121.533 120.300 0.145 0.000 2.114 105 Y HA -0.297 4.252 4.550 -0.001 0.000 0.284 105 Y C 2.709 178.686 175.900 0.128 0.000 1.143 105 Y CA 1.777 59.959 58.100 0.137 0.000 1.135 105 Y CB -0.249 38.264 38.460 0.089 0.000 0.980 105 Y HN 0.186 nan 8.280 nan 0.000 0.499 106 Q N -0.411 119.476 119.800 0.145 0.000 1.946 106 Q HA -0.164 4.175 4.340 -0.001 0.000 0.199 106 Q C 1.959 177.952 176.000 -0.012 0.000 0.979 106 Q CA 1.392 57.205 55.803 0.018 0.000 0.834 106 Q CB -0.333 28.446 28.738 0.068 0.000 0.899 106 Q HN 0.475 nan 8.270 nan 0.000 0.431 107 D N -0.243 120.153 120.400 -0.007 0.000 2.182 107 D HA -0.157 4.482 4.640 -0.001 0.000 0.201 107 D C 1.322 177.460 176.300 -0.269 0.000 0.986 107 D CA 1.460 55.370 54.000 -0.149 0.000 0.847 107 D CB 0.083 40.765 40.800 -0.198 0.000 0.942 107 D HN 0.314 nan 8.370 nan 0.000 0.467 108 Y N -0.809 119.492 120.300 0.003 0.000 2.444 108 Y HA 0.282 4.831 4.550 -0.001 0.000 0.252 108 Y C 1.475 177.474 175.900 0.165 0.000 1.091 108 Y CA 0.171 58.296 58.100 0.040 0.000 1.276 108 Y CB 0.953 39.289 38.460 -0.206 0.000 1.170 108 Y HN -0.072 nan 8.280 nan 0.000 0.517 109 G N 1.475 110.383 108.800 0.181 0.000 2.324 109 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.292 109 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.292 109 G C 0.119 175.135 174.900 0.193 0.000 1.079 109 G CA 0.057 45.194 45.100 0.062 0.000 1.026 109 G HN 0.587 nan 8.290 nan 0.000 0.506 110 A N -0.113 122.867 122.820 0.266 0.000 2.322 110 A HA 0.656 4.976 4.320 -0.001 0.000 0.269 110 A C 0.263 178.059 177.584 0.354 0.000 1.094 110 A CA -0.101 52.137 52.037 0.334 0.000 0.807 110 A CB 0.522 19.744 19.000 0.370 0.000 1.047 110 A HN 1.253 nan 8.150 nan 0.000 0.487 111 H N 1.525 120.727 119.070 0.220 0.000 2.761 111 H HA 0.519 5.074 4.556 -0.001 0.000 0.284 111 H C -0.359 175.087 175.328 0.198 0.000 1.105 111 H CA -0.398 55.769 56.048 0.198 0.000 1.352 111 H CB -0.269 29.573 29.762 0.133 0.000 1.423 111 H HN 0.461 nan 8.280 nan 0.000 0.464 112 I N 3.717 124.235 120.570 -0.087 0.000 2.612 112 I HA 0.283 4.453 4.170 -0.001 0.000 0.295 112 I C -0.033 175.916 176.117 -0.280 0.000 1.011 112 I CA -0.425 60.817 61.300 -0.097 0.000 1.326 112 I CB 1.292 39.288 38.000 -0.007 0.000 1.427 112 I HN 0.707 nan 8.210 nan 0.000 0.537 113 S N 3.729 119.350 115.700 -0.131 0.000 2.548 113 S HA 0.649 5.119 4.470 -0.001 0.000 0.278 113 S C -1.194 173.402 174.600 -0.008 0.000 1.150 113 S CA -0.835 57.309 58.200 -0.093 0.000 0.907 113 S CB 1.459 64.603 63.200 -0.094 0.000 1.108 113 S HN 0.273 nan 8.310 nan 0.000 0.459 114 V N 3.364 123.285 119.914 0.012 0.000 2.769 114 V HA 0.929 5.048 4.120 -0.001 0.000 0.312 114 V C -1.021 175.104 176.094 0.050 0.000 1.061 114 V CA -0.407 61.917 62.300 0.041 0.000 0.931 114 V CB 1.637 33.487 31.823 0.045 0.000 1.010 114 V HN 1.122 nan 8.190 nan 0.000 0.433 115 Q N 2.606 122.446 119.800 0.066 0.000 2.686 115 Q HA 0.358 4.697 4.340 -0.001 0.000 0.266 115 Q C -3.347 172.704 176.000 0.085 0.000 0.965 115 Q CA -1.848 53.995 55.803 0.067 0.000 0.894 115 Q CB 1.142 29.913 28.738 0.054 0.000 1.583 115 Q HN 0.406 nan 8.270 nan 0.000 0.405 116 P HA -0.026 nan 4.420 nan 0.000 0.261 116 P C 0.105 177.464 177.300 0.098 0.000 1.173 116 P CA 0.874 64.034 63.100 0.100 0.000 0.760 116 P CB 0.586 32.330 31.700 0.073 0.000 0.783 117 S N 3.284 119.068 115.700 0.139 0.000 2.546 117 S HA 0.165 4.635 4.470 -0.001 0.000 0.265 117 S C 0.731 175.369 174.600 0.064 0.000 1.190 117 S CA -0.154 58.126 58.200 0.134 0.000 1.014 117 S CB 0.429 63.770 63.200 0.235 0.000 1.087 117 S HN 0.343 nan 8.310 nan 0.000 0.525 118 Q N 0.110 119.879 119.800 -0.052 0.000 2.194 118 Q HA 0.263 4.602 4.340 -0.001 0.000 0.214 118 Q C -0.660 175.140 176.000 -0.332 0.000 0.838 118 Q CA 0.120 55.797 55.803 -0.210 0.000 0.972 118 Q CB 0.101 28.656 28.738 -0.304 0.000 1.131 118 Q HN 0.657 nan 8.270 nan 0.000 0.498 119 H N 0.703 119.880 119.070 0.178 0.000 2.511 119 H HA 0.349 4.905 4.556 -0.001 0.000 0.328 119 H C -0.133 175.413 175.328 0.365 0.000 1.044 119 H CA -0.227 55.964 56.048 0.237 0.000 1.212 119 H CB 1.233 31.113 29.762 0.196 0.000 1.428 119 H HN 0.062 nan 8.280 nan 0.000 0.483 120 E N 2.618 123.059 120.200 0.402 0.000 2.349 120 E HA 0.248 4.597 4.350 -0.001 0.000 0.262 120 E C 0.241 177.068 176.600 0.380 0.000 1.088 120 E CA -0.569 56.049 56.400 0.362 0.000 0.899 120 E CB 1.615 31.519 29.700 0.340 0.000 1.044 120 E HN 0.436 nan 8.360 nan 0.000 0.420 121 I N 3.450 124.087 120.570 0.111 0.000 2.396 121 I HA 0.127 4.297 4.170 -0.001 0.000 0.289 121 I C -2.135 174.071 176.117 0.149 0.000 1.056 121 I CA -2.124 59.152 61.300 -0.040 0.000 1.365 121 I CB 0.472 38.236 38.000 -0.394 0.000 1.407 121 I HN 0.114 nan 8.210 nan 0.000 0.509 122 P HA -0.100 nan 4.420 nan 0.000 0.265 122 P C 0.254 177.526 177.300 -0.047 0.000 1.193 122 P CA 0.103 63.251 63.100 0.080 0.000 0.765 122 P CB 0.237 31.938 31.700 0.001 0.000 0.823 123 Y N 5.133 125.368 120.300 -0.108 0.000 2.256 123 Y HA -0.111 4.438 4.550 -0.001 0.000 0.288 123 Y C -1.157 174.623 175.900 -0.202 0.000 1.155 123 Y CA 1.216 59.202 58.100 -0.190 0.000 1.203 123 Y CB -2.846 35.464 38.460 -0.250 0.000 0.980 123 Y HN 0.348 nan 8.280 nan 0.000 0.530 124 P HA -0.144 nan 4.420 nan 0.000 0.218 124 P C 0.827 177.970 177.300 -0.261 0.000 1.149 124 P CA 1.693 64.503 63.100 -0.483 0.000 0.817 124 P CB -0.273 30.983 31.700 -0.741 0.000 0.785 125 Y N -1.045 119.209 120.300 -0.077 0.000 2.571 125 Y HA -0.040 4.509 4.550 -0.001 0.000 0.294 125 Y C 1.978 177.863 175.900 -0.025 0.000 1.141 125 Y CA 0.279 58.365 58.100 -0.023 0.000 1.308 125 Y CB -1.249 37.240 38.460 0.048 0.000 1.002 125 Y HN -0.074 nan 8.280 nan 0.000 0.551 126 V N -3.384 116.569 119.914 0.065 0.000 3.621 126 V HA 0.187 4.306 4.120 -0.001 0.000 0.263 126 V C 0.810 176.890 176.094 -0.023 0.000 1.272 126 V CA -0.084 62.213 62.300 -0.006 0.000 1.080 126 V CB -0.289 31.489 31.823 -0.075 0.000 0.816 126 V HN 0.098 nan 8.190 nan 0.000 0.451 127 I N 2.792 123.355 120.570 -0.012 0.000 2.455 127 I HA 0.071 4.241 4.170 -0.001 0.000 0.303 127 I C 1.507 177.614 176.117 -0.017 0.000 1.180 127 I CA 0.373 61.661 61.300 -0.021 0.000 1.469 127 I CB 0.130 38.127 38.000 -0.006 0.000 1.480 127 I HN 0.237 nan 8.210 nan 0.000 0.669 128 D N 4.589 124.976 120.400 -0.021 0.000 2.116 128 D HA -0.180 4.460 4.640 -0.001 0.000 0.193 128 D C 2.137 178.426 176.300 -0.019 0.000 0.998 128 D CA 1.980 55.970 54.000 -0.017 0.000 0.836 128 D CB 0.227 41.014 40.800 -0.023 0.000 0.951 128 D HN 0.579 nan 8.370 nan 0.000 0.449 129 G N -1.253 107.535 108.800 -0.021 0.000 2.430 129 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.216 129 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.216 129 G C 0.873 175.762 174.900 -0.018 0.000 1.146 129 G CA 1.157 46.246 45.100 -0.019 0.000 0.793 129 G HN 0.440 nan 8.290 nan 0.000 0.537 130 S N -1.091 114.597 115.700 -0.020 0.000 3.261 130 S HA -0.208 4.262 4.470 -0.001 0.000 0.287 130 S C -0.001 174.589 174.600 -0.016 0.000 1.281 130 S CA 1.414 59.601 58.200 -0.021 0.000 1.053 130 S CB -1.719 61.466 63.200 -0.025 0.000 1.251 130 S HN 0.637 nan 8.310 nan 0.000 0.659 131 E N 0.626 120.817 120.200 -0.015 0.000 2.102 131 E HA 0.759 5.108 4.350 -0.001 0.000 0.263 131 E C -0.205 176.386 176.600 -0.014 0.000 0.894 131 E CA -0.354 56.038 56.400 -0.012 0.000 0.746 131 E CB 1.105 30.798 29.700 -0.011 0.000 1.129 131 E HN 0.473 nan 8.360 nan 0.000 0.416 132 L N 1.137 122.353 121.223 -0.011 0.000 2.892 132 L HA 0.493 4.832 4.340 -0.001 0.000 0.269 132 L C -0.752 176.114 176.870 -0.006 0.000 1.058 132 L CA -0.920 53.913 54.840 -0.012 0.000 0.923 132 L CB 2.652 44.701 42.059 -0.017 0.000 1.518 132 L HN 0.437 nan 8.230 nan 0.000 0.402 133 T N -0.514 114.038 114.554 -0.004 0.000 3.305 133 T HA 0.590 4.939 4.350 -0.001 0.000 0.348 133 T C -0.958 173.746 174.700 0.005 0.000 1.394 133 T CA -0.410 61.690 62.100 0.001 0.000 1.549 133 T CB 0.023 68.891 68.868 -0.000 0.000 0.962 133 T HN 0.134 nan 8.240 nan 0.000 0.609 134 L N 3.693 124.923 121.223 0.011 0.000 2.275 134 L HA 0.492 4.831 4.340 -0.001 0.000 0.288 134 L C 0.663 177.549 176.870 0.026 0.000 1.046 134 L CA -0.295 54.558 54.840 0.021 0.000 0.805 134 L CB 1.012 43.087 42.059 0.028 0.000 1.193 134 L HN 0.701 nan 8.230 nan 0.000 0.426 135 D N 1.880 122.296 120.400 0.028 0.000 2.314 135 D HA 0.106 4.745 4.640 -0.001 0.000 0.252 135 D C 1.101 177.424 176.300 0.038 0.000 1.295 135 D CA -0.447 53.570 54.000 0.028 0.000 0.995 135 D CB 0.663 41.477 40.800 0.024 0.000 1.125 135 D HN 0.187 nan 8.370 nan 0.000 0.537 136 R N 0.086 120.607 120.500 0.036 0.000 2.113 136 R HA -0.068 4.271 4.340 -0.001 0.000 0.231 136 R C 1.070 177.403 176.300 0.055 0.000 1.129 136 R CA 0.943 57.068 56.100 0.040 0.000 0.915 136 R CB -1.599 28.721 30.300 0.033 0.000 0.837 136 R HN 0.541 nan 8.270 nan 0.000 0.430 140 A N 1.740 124.602 122.820 0.070 0.000 1.903 140 A HA 0.014 4.333 4.320 -0.001 0.000 0.219 140 A C 2.150 179.751 177.584 0.030 0.000 1.191 140 A CA 2.605 54.669 52.037 0.045 0.000 0.638 140 A CB -1.562 17.467 19.000 0.047 0.000 0.823 140 A HN 0.697 nan 8.150 nan 0.000 0.451 141 G N -0.675 108.195 108.800 0.117 0.000 2.422 141 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.218 141 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.218 141 G C 1.585 176.490 174.900 0.010 0.000 1.146 141 G CA 0.973 46.184 45.100 0.185 0.000 0.769 141 G HN 0.429 nan 8.290 nan 0.000 0.547 142 L N 0.917 122.122 121.223 -0.030 0.000 1.961 142 L HA -0.126 4.214 4.340 -0.001 0.000 0.210 142 L C 3.402 180.302 176.870 0.050 0.000 1.072 142 L CA 2.034 56.796 54.840 -0.131 0.000 0.749 142 L CB -0.831 41.014 42.059 -0.357 0.000 0.889 142 L HN 0.462 nan 8.230 nan 0.000 0.432 143 T N -2.893 111.727 114.554 0.110 0.000 3.025 143 T HA -0.244 4.105 4.350 -0.001 0.000 0.270 143 T C 1.798 176.504 174.700 0.009 0.000 1.126 143 T CA 1.185 63.387 62.100 0.171 0.000 1.105 143 T CB -0.293 68.648 68.868 0.123 0.000 0.884 143 T HN 0.320 nan 8.240 nan 0.000 0.522 144 R N -0.647 119.761 120.500 -0.154 0.000 2.128 144 R HA 0.120 4.459 4.340 -0.001 0.000 0.211 144 R C 1.034 176.989 176.300 -0.575 0.000 1.067 144 R CA 0.521 56.370 56.100 -0.419 0.000 1.010 144 R CB 0.099 29.992 30.300 -0.678 0.000 0.922 144 R HN 0.487 nan 8.270 nan 0.000 0.457 145 Y N -1.223 118.977 120.300 -0.166 0.000 2.467 145 Y HA 0.347 4.896 4.550 -0.001 0.000 0.250 145 Y C -0.512 174.987 175.900 -0.667 0.000 1.155 145 Y CA -0.453 57.396 58.100 -0.417 0.000 1.249 145 Y CB 0.537 38.637 38.460 -0.599 0.000 1.146 145 Y HN -0.127 nan 8.280 nan 0.000 0.524 146 F N -0.257 119.700 119.950 0.010 0.000 2.611 146 F HA 0.557 5.084 4.527 -0.001 0.000 0.324 146 F C -2.408 173.467 175.800 0.125 0.000 1.061 146 F CA -3.280 54.743 58.000 0.039 0.000 0.954 146 F CB 0.949 39.871 39.000 -0.131 0.000 1.301 146 F HN -0.318 nan 8.300 nan 0.000 0.482 147 P HA 0.125 nan 4.420 nan 0.000 0.264 147 P C -0.490 176.943 177.300 0.221 0.000 1.229 147 P CA 0.124 63.380 63.100 0.261 0.000 0.780 147 P CB 0.242 32.089 31.700 0.245 0.000 0.808 148 T N -0.346 114.294 114.554 0.143 0.000 2.905 148 T HA 0.486 4.836 4.350 -0.001 0.000 0.283 148 T C -0.204 174.507 174.700 0.018 0.000 1.031 148 T CA -0.774 61.337 62.100 0.018 0.000 1.002 148 T CB 0.545 69.434 68.868 0.035 0.000 1.200 148 T HN 0.120 nan 8.240 nan 0.000 0.560 149 T N 2.075 116.603 114.554 -0.043 0.000 2.727 149 T HA 0.342 4.692 4.350 -0.001 0.000 0.295 149 T C -0.308 174.412 174.700 0.032 0.000 0.915 149 T CA -0.476 61.636 62.100 0.020 0.000 1.066 149 T CB -0.125 68.745 68.868 0.004 0.000 0.891 149 T HN 0.623 nan 8.240 nan 0.000 0.516 150 E N 3.035 123.268 120.200 0.055 0.000 2.156 150 E HA 0.383 4.733 4.350 -0.001 0.000 0.279 150 E C 0.034 176.647 176.600 0.022 0.000 0.965 150 E CA -0.962 55.463 56.400 0.042 0.000 0.789 150 E CB 0.993 30.730 29.700 0.062 0.000 1.098 150 E HN 0.286 nan 8.360 nan 0.000 0.397 169 S N 3.507 119.154 115.700 -0.089 0.000 2.601 169 S HA 0.466 4.935 4.470 -0.001 0.000 0.271 169 S C -2.614 171.987 174.600 0.002 0.000 1.305 169 S CA -0.830 57.286 58.200 -0.138 0.000 1.022 169 S CB 1.103 64.178 63.200 -0.209 0.000 0.940 169 S HN -0.101 nan 8.310 nan 0.000 0.525 170 P HA 0.067 nan 4.420 nan 0.000 0.264 170 P C 0.467 177.763 177.300 -0.008 0.000 1.193 170 P CA -0.213 62.870 63.100 -0.027 0.000 0.763 170 P CB 0.394 32.041 31.700 -0.089 0.000 0.810 171 L N 3.827 124.983 121.223 -0.112 0.000 2.162 171 L HA 0.071 4.411 4.340 -0.001 0.000 0.205 171 L C 0.748 177.285 176.870 -0.555 0.000 1.086 171 L CA 1.666 56.296 54.840 -0.349 0.000 0.778 171 L CB -0.474 41.311 42.059 -0.457 0.000 0.928 171 L HN 0.424 nan 8.230 nan 0.000 0.446 172 S N -3.297 112.197 115.700 -0.343 0.000 2.745 172 S HA 0.334 4.803 4.470 -0.001 0.000 0.306 172 S C 0.900 175.335 174.600 -0.275 0.000 1.137 172 S CA -0.560 57.526 58.200 -0.190 0.000 0.900 172 S CB 0.386 63.646 63.200 0.099 0.000 1.176 172 S HN 0.277 nan 8.310 nan 0.000 0.520 173 H N -0.565 118.413 119.070 -0.154 0.000 2.436 173 H HA 0.266 4.821 4.556 -0.001 0.000 0.294 173 H C -0.519 174.337 175.328 -0.785 0.000 1.048 173 H CA 1.024 56.776 56.048 -0.494 0.000 1.353 173 H CB 0.019 29.388 29.762 -0.655 0.000 1.414 173 H HN 0.462 nan 8.280 nan 0.000 0.536 174 F N 1.418 121.405 119.950 0.062 0.000 2.565 174 F HA 0.194 4.720 4.527 -0.001 0.000 0.313 174 F C 0.285 176.026 175.800 -0.098 0.000 1.091 174 F CA -1.372 56.611 58.000 -0.027 0.000 0.915 174 F CB 1.587 40.553 39.000 -0.057 0.000 1.208 174 F HN -0.039 nan 8.300 nan 0.000 0.453 175 D N 1.507 121.932 120.400 0.040 0.000 2.388 175 D HA 0.387 5.026 4.640 -0.001 0.000 0.254 175 D C 0.997 177.191 176.300 -0.176 0.000 1.111 175 D CA -0.204 53.738 54.000 -0.097 0.000 0.993 175 D CB 1.596 42.305 40.800 -0.152 0.000 1.118 175 D HN 0.603 nan 8.370 nan 0.000 0.502 176 A N 1.412 124.035 122.820 -0.329 0.000 1.881 176 A HA -0.296 4.023 4.320 -0.001 0.000 0.219 176 A C 2.286 179.586 177.584 -0.474 0.000 1.215 176 A CA 1.930 53.644 52.037 -0.539 0.000 0.648 176 A CB -0.716 17.588 19.000 -1.159 0.000 0.832 176 A HN 0.698 nan 8.150 nan 0.000 0.455 177 R N -1.549 118.689 120.500 -0.437 0.000 2.091 177 R HA -0.168 4.172 4.340 -0.001 0.000 0.238 177 R C 2.495 178.751 176.300 -0.074 0.000 1.136 177 R CA 1.677 57.679 56.100 -0.164 0.000 0.959 177 R CB -0.331 29.930 30.300 -0.066 0.000 0.856 177 R HN 0.505 nan 8.270 nan 0.000 0.437 178 R N 0.920 121.380 120.500 -0.066 0.000 2.083 178 R HA -0.106 4.234 4.340 -0.001 0.000 0.237 178 R C 2.012 178.323 176.300 0.018 0.000 1.137 178 R CA 1.602 57.712 56.100 0.017 0.000 0.951 178 R CB -0.873 29.488 30.300 0.101 0.000 0.851 178 R HN 0.044 nan 8.270 nan 0.000 0.434 179 V N 1.188 121.057 119.914 -0.074 0.000 2.295 179 V HA -0.226 3.893 4.120 -0.001 0.000 0.246 179 V C 1.827 177.847 176.094 -0.123 0.000 1.049 179 V CA 2.255 64.483 62.300 -0.121 0.000 1.024 179 V CB -0.626 31.103 31.823 -0.157 0.000 0.648 179 V HN 0.327 nan 8.190 nan 0.000 0.447 180 D N -0.433 119.838 120.400 -0.216 0.000 2.123 180 D HA -0.205 4.435 4.640 -0.001 0.000 0.196 180 D C 1.885 177.908 176.300 -0.462 0.000 0.992 180 D CA 1.458 55.176 54.000 -0.469 0.000 0.833 180 D CB -0.363 39.862 40.800 -0.960 0.000 0.954 180 D HN 0.443 nan 8.370 nan 0.000 0.455 181 F N 1.581 121.297 119.950 -0.390 0.000 2.065 181 F HA -0.259 4.268 4.527 -0.001 0.000 0.298 181 F C 2.452 178.200 175.800 -0.085 0.000 1.112 181 F CA 1.685 59.663 58.000 -0.036 0.000 1.212 181 F CB -0.276 38.763 39.000 0.064 0.000 0.975 181 F HN -0.156 nan 8.300 nan 0.000 0.476 182 S N 0.902 116.597 115.700 -0.008 0.000 2.368 182 S HA -0.105 4.364 4.470 -0.001 0.000 0.224 182 S C 2.117 176.523 174.600 -0.324 0.000 1.029 182 S CA 1.274 59.390 58.200 -0.139 0.000 0.988 182 S CB -0.537 62.708 63.200 0.075 0.000 0.838 182 S HN 0.375 nan 8.310 nan 0.000 0.462 183 L N 1.263 122.348 121.223 -0.230 0.000 2.012 183 L HA -0.215 4.124 4.340 -0.001 0.000 0.210 183 L C 2.838 179.558 176.870 -0.250 0.000 1.073 183 L CA 1.368 56.069 54.840 -0.232 0.000 0.748 183 L CB -0.853 41.111 42.059 -0.159 0.000 0.891 183 L HN 0.333 nan 8.230 nan 0.000 0.431 184 A N 0.089 122.769 122.820 -0.234 0.000 1.873 184 A HA -0.274 4.046 4.320 -0.001 0.000 0.218 184 A C 2.312 179.696 177.584 -0.333 0.000 1.193 184 A CA 2.046 53.958 52.037 -0.207 0.000 0.629 184 A CB -0.490 18.445 19.000 -0.108 0.000 0.826 184 A HN 0.258 nan 8.150 nan 0.000 0.447 185 R N -0.537 119.631 120.500 -0.553 0.000 2.073 185 R HA 0.031 4.371 4.340 -0.001 0.000 0.234 185 R C 2.121 178.169 176.300 -0.421 0.000 1.134 185 R CA 1.204 56.882 56.100 -0.704 0.000 0.952 185 R CB -0.887 28.688 30.300 -1.209 0.000 0.850 185 R HN 0.565 nan 8.270 nan 0.000 0.433 186 L N 0.206 121.233 121.223 -0.327 0.000 2.051 186 L HA -0.314 4.026 4.340 -0.001 0.000 0.214 186 L C 2.599 179.445 176.870 -0.041 0.000 1.076 186 L CA 1.742 56.509 54.840 -0.121 0.000 0.758 186 L CB -0.278 41.603 42.059 -0.298 0.000 0.890 186 L HN 0.233 nan 8.230 nan 0.000 0.433 187 R N -1.101 119.331 120.500 -0.113 0.000 2.070 187 R HA -0.258 4.081 4.340 -0.001 0.000 0.232 187 R C 2.431 178.682 176.300 -0.081 0.000 1.138 187 R CA 1.989 58.046 56.100 -0.072 0.000 0.936 187 R CB -0.411 29.836 30.300 -0.088 0.000 0.839 187 R HN 0.370 nan 8.270 nan 0.000 0.429 188 H N -0.691 118.250 119.070 -0.214 0.000 2.265 188 H HA -0.216 4.340 4.556 -0.001 0.000 0.295 188 H C 1.700 176.973 175.328 -0.091 0.000 1.084 188 H CA 2.597 58.525 56.048 -0.201 0.000 1.261 188 H CB -0.425 29.109 29.762 -0.380 0.000 1.360 188 H HN 0.291 nan 8.280 nan 0.000 0.487 189 Y N -0.365 119.903 120.300 -0.054 0.000 2.163 189 Y HA -0.135 4.414 4.550 -0.001 0.000 0.288 189 Y C 3.065 178.896 175.900 -0.115 0.000 1.136 189 Y CA 1.679 59.732 58.100 -0.078 0.000 1.147 189 Y CB -0.939 37.537 38.460 0.027 0.000 0.987 189 Y HN 0.257 nan 8.280 nan 0.000 0.509 190 T N -1.490 113.091 114.554 0.047 0.000 2.904 190 T HA 0.083 4.433 4.350 -0.001 0.000 0.267 190 T C 1.567 175.981 174.700 -0.478 0.000 1.059 190 T CA 1.318 63.367 62.100 -0.084 0.000 1.137 190 T CB -0.827 68.159 68.868 0.197 0.000 0.879 190 T HN 0.618 nan 8.240 nan 0.000 0.467 191 G N 1.444 109.797 108.800 -0.746 0.000 2.198 191 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.257 191 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.257 191 G C 0.207 174.820 174.900 -0.478 0.000 1.042 191 G CA 0.429 44.779 45.100 -1.250 0.000 0.791 191 G HN 0.574 nan 8.290 nan 0.000 0.502 192 T N 0.005 114.436 114.554 -0.204 0.000 2.883 192 T HA 0.608 4.957 4.350 -0.001 0.000 0.301 192 T C -2.990 171.754 174.700 0.073 0.000 1.158 192 T CA -1.000 61.099 62.100 -0.003 0.000 1.007 192 T CB 2.939 71.871 68.868 0.107 0.000 1.186 192 T HN -0.026 nan 8.240 nan 0.000 0.499 193 P HA 0.170 nan 4.420 nan 0.000 0.282 193 P C 1.277 178.526 177.300 -0.085 0.000 1.262 193 P CA -0.543 62.461 63.100 -0.160 0.000 0.773 193 P CB 0.576 31.995 31.700 -0.468 0.000 0.879 194 V N 1.419 121.270 119.914 -0.105 0.000 2.660 194 V HA -0.263 3.856 4.120 -0.001 0.000 0.257 194 V C 1.165 177.175 176.094 -0.140 0.000 1.088 194 V CA 1.758 63.941 62.300 -0.194 0.000 1.106 194 V CB -1.388 30.234 31.823 -0.336 0.000 0.686 194 V HN 0.359 nan 8.190 nan 0.000 0.481 195 E N -0.131 119.949 120.200 -0.199 0.000 2.427 195 E HA -0.012 4.338 4.350 -0.001 0.000 0.196 195 E C 1.847 178.456 176.600 0.015 0.000 1.028 195 E CA 1.145 57.455 56.400 -0.150 0.000 0.864 195 E CB -0.560 29.034 29.700 -0.176 0.000 0.813 195 E HN 0.870 nan 8.360 nan 0.000 0.514 196 H N -1.215 117.848 119.070 -0.013 0.000 2.544 196 H HA 0.145 4.700 4.556 -0.001 0.000 0.269 196 H C -0.107 175.021 175.328 -0.333 0.000 0.970 196 H CA -0.648 55.318 56.048 -0.137 0.000 1.219 196 H CB 0.176 29.812 29.762 -0.210 0.000 1.421 196 H HN 0.073 nan 8.280 nan 0.000 0.555 197 F N 2.580 122.303 119.950 -0.379 0.000 2.578 197 F HA -0.052 4.474 4.527 -0.001 0.000 0.376 197 F C 0.757 176.569 175.800 0.020 0.000 1.085 197 F CA -0.142 57.748 58.000 -0.185 0.000 1.260 197 F CB 0.556 39.501 39.000 -0.092 0.000 1.095 197 F HN 0.142 nan 8.300 nan 0.000 0.573 198 Q N 4.929 124.897 119.800 0.279 0.000 2.193 198 Q HA 0.244 4.584 4.340 -0.001 0.000 0.246 198 Q C -1.635 174.482 176.000 0.195 0.000 0.959 198 Q CA -2.058 53.897 55.803 0.253 0.000 0.904 198 Q CB 0.740 29.672 28.738 0.324 0.000 1.238 198 Q HN 0.275 nan 8.270 nan 0.000 0.469 199 P HA -0.053 nan 4.420 nan 0.000 0.220 199 P C -0.521 176.504 177.300 -0.459 0.000 1.148 199 P CA 1.133 64.094 63.100 -0.232 0.000 0.803 199 P CB 0.214 31.664 31.700 -0.416 0.000 0.782 200 F N -0.827 119.191 119.950 0.115 0.000 2.388 200 F HA 0.308 4.835 4.527 -0.001 0.000 0.358 200 F C 0.279 176.114 175.800 0.058 0.000 1.122 200 F CA -1.187 56.867 58.000 0.090 0.000 1.056 200 F CB 0.741 39.798 39.000 0.095 0.000 1.155 200 F HN -0.407 nan 8.300 nan 0.000 0.461 201 V N 4.558 124.551 119.914 0.132 0.000 2.630 201 V HA 0.532 4.651 4.120 -0.001 0.000 0.305 201 V C -0.657 175.324 176.094 -0.187 0.000 1.046 201 V CA -0.786 61.481 62.300 -0.055 0.000 0.934 201 V CB 2.108 33.864 31.823 -0.111 0.000 1.003 201 V HN 0.440 nan 8.190 nan 0.000 0.451 202 L N 3.790 124.789 121.223 -0.373 0.000 2.409 202 L HA 0.619 4.958 4.340 -0.001 0.000 0.272 202 L C -1.049 175.553 176.870 -0.446 0.000 0.980 202 L CA -0.098 54.531 54.840 -0.351 0.000 0.826 202 L CB 1.563 43.422 42.059 -0.333 0.000 1.268 202 L HN 0.423 nan 8.230 nan 0.000 0.407 203 F N 1.592 121.465 119.950 -0.129 0.000 2.427 203 F HA 0.715 5.241 4.527 -0.001 0.000 0.346 203 F C 0.592 176.273 175.800 -0.197 0.000 1.120 203 F CA -0.650 57.259 58.000 -0.151 0.000 1.033 203 F CB 2.019 40.919 39.000 -0.167 0.000 1.126 203 F HN 0.443 nan 8.300 nan 0.000 0.462 204 T N -1.001 113.570 114.554 0.028 0.000 2.893 204 T HA 0.392 4.742 4.350 -0.001 0.000 0.291 204 T C -0.017 174.713 174.700 0.050 0.000 1.028 204 T CA -0.929 61.106 62.100 -0.108 0.000 0.995 204 T CB 1.662 70.410 68.868 -0.199 0.000 1.051 204 T HN 0.484 nan 8.240 nan 0.000 0.470 205 N N -0.001 118.731 118.700 0.054 0.000 2.203 205 N HA 0.158 4.898 4.740 -0.001 0.000 0.207 205 N C -0.865 174.882 175.510 0.395 0.000 1.130 205 N CA -0.486 52.647 53.050 0.138 0.000 0.861 205 N CB 0.122 38.571 38.487 -0.064 0.000 1.005 205 N HN 0.611 nan 8.380 nan 0.000 0.507 206 Y N 0.126 120.645 120.300 0.365 0.000 2.373 206 Y HA 0.395 4.944 4.550 -0.001 0.000 0.336 206 Y C 1.411 177.524 175.900 0.355 0.000 0.979 206 Y CA -1.641 56.728 58.100 0.449 0.000 1.080 206 Y CB 1.715 40.582 38.460 0.678 0.000 1.190 206 Y HN -0.015 nan 8.280 nan 0.000 0.446 207 T N 3.791 118.382 114.554 0.061 0.000 2.699 207 T HA -0.163 4.186 4.350 -0.001 0.000 0.268 207 T C 1.814 176.297 174.700 -0.361 0.000 1.036 207 T CA 2.162 64.150 62.100 -0.188 0.000 1.147 207 T CB -0.056 68.536 68.868 -0.461 0.000 0.862 207 T HN 0.774 nan 8.240 nan 0.000 0.446 208 R N -0.796 119.194 120.500 -0.850 0.000 2.303 208 R HA -0.082 4.257 4.340 -0.001 0.000 0.225 208 R C 1.920 177.967 176.300 -0.422 0.000 1.114 208 R CA 1.096 56.779 56.100 -0.694 0.000 1.007 208 R CB -0.371 29.360 30.300 -0.949 0.000 0.861 208 R HN 0.580 nan 8.270 nan 0.000 0.471 209 Y N -0.442 119.739 120.300 -0.199 0.000 2.337 209 Y HA -0.179 4.371 4.550 -0.001 0.000 0.293 209 Y C 2.429 178.280 175.900 -0.081 0.000 1.123 209 Y CA 1.078 59.130 58.100 -0.080 0.000 1.201 209 Y CB -0.226 38.229 38.460 -0.008 0.000 1.011 209 Y HN -0.107 nan 8.280 nan 0.000 0.545 210 V N -2.084 117.846 119.914 0.028 0.000 2.358 210 V HA -0.195 3.924 4.120 -0.001 0.000 0.246 210 V C 1.785 177.773 176.094 -0.177 0.000 1.047 210 V CA 2.066 64.278 62.300 -0.147 0.000 1.035 210 V CB -0.617 30.940 31.823 -0.442 0.000 0.658 210 V HN 0.169 nan 8.190 nan 0.000 0.452 211 D N 0.625 120.925 120.400 -0.167 0.000 2.127 211 D HA -0.239 4.401 4.640 -0.001 0.000 0.190 211 D C 2.163 178.398 176.300 -0.108 0.000 1.000 211 D CA 2.288 56.195 54.000 -0.155 0.000 0.839 211 D CB -0.350 40.348 40.800 -0.170 0.000 0.955 211 D HN 0.607 nan 8.370 nan 0.000 0.446 212 E N -0.443 119.707 120.200 -0.084 0.000 2.153 212 E HA -0.133 4.216 4.350 -0.001 0.000 0.194 212 E C 1.770 178.406 176.600 0.060 0.000 0.988 212 E CA 0.375 56.755 56.400 -0.033 0.000 0.811 212 E CB -0.331 29.330 29.700 -0.066 0.000 0.746 212 E HN 0.230 nan 8.360 nan 0.000 0.466 213 F N -0.282 119.617 119.950 -0.084 0.000 2.098 213 F HA -0.126 4.400 4.527 -0.001 0.000 0.294 213 F C 1.976 177.775 175.800 -0.002 0.000 1.107 213 F CA 1.088 59.067 58.000 -0.035 0.000 1.234 213 F CB -0.648 38.296 39.000 -0.094 0.000 1.002 213 F HN -0.105 nan 8.300 nan 0.000 0.472 214 V N 1.671 121.450 119.914 -0.226 0.000 2.252 214 V HA -0.356 3.763 4.120 -0.001 0.000 0.249 214 V C 2.667 178.618 176.094 -0.237 0.000 1.056 214 V CA 2.422 64.532 62.300 -0.317 0.000 1.022 214 V CB -0.966 30.694 31.823 -0.272 0.000 0.641 214 V HN 0.360 nan 8.190 nan 0.000 0.445 215 R N -1.033 119.385 120.500 -0.137 0.000 2.097 215 R HA -0.289 4.050 4.340 -0.001 0.000 0.236 215 R C 2.215 178.467 176.300 -0.081 0.000 1.135 215 R CA 2.717 58.762 56.100 -0.093 0.000 0.934 215 R CB -0.614 29.657 30.300 -0.049 0.000 0.846 215 R HN 0.642 nan 8.270 nan 0.000 0.431 216 W N 1.032 122.195 121.300 -0.228 0.000 2.374 216 W HA -0.049 4.610 4.660 -0.001 0.000 0.288 216 W C 1.782 178.108 176.519 -0.322 0.000 1.218 216 W CA 1.801 59.011 57.345 -0.225 0.000 1.245 216 W CB -0.561 28.788 29.460 -0.185 0.000 1.126 216 W HN 0.271 nan 8.180 nan 0.000 0.545 217 G N 0.033 108.585 108.800 -0.413 0.000 2.434 217 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.214 217 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.214 217 G C 1.405 175.995 174.900 -0.517 0.000 1.202 217 G CA 1.580 46.280 45.100 -0.666 0.000 0.788 217 G HN 0.348 nan 8.290 nan 0.000 0.539 218 C N 0.565 119.653 119.300 -0.353 0.000 2.398 218 C HA -0.109 4.351 4.460 -0.001 0.000 0.276 218 C C 3.378 178.209 174.990 -0.264 0.000 1.222 218 C CA 1.488 60.351 59.018 -0.259 0.000 1.746 218 C CB -1.080 26.550 27.740 -0.184 0.000 2.039 218 C HN 0.521 nan 8.230 nan 0.000 0.470 219 S N -0.011 115.517 115.700 -0.287 0.000 2.365 219 S HA -0.256 4.214 4.470 -0.001 0.000 0.225 219 S C 1.968 176.370 174.600 -0.330 0.000 1.039 219 S CA 1.874 59.912 58.200 -0.271 0.000 1.033 219 S CB -0.348 62.693 63.200 -0.265 0.000 0.887 219 S HN 0.631 nan 8.310 nan 0.000 0.447 220 Q N 0.653 120.139 119.800 -0.524 0.000 2.124 220 Q HA 0.012 4.352 4.340 -0.001 0.000 0.202 220 Q C 2.275 178.130 176.000 -0.242 0.000 0.977 220 Q CA 1.340 56.861 55.803 -0.469 0.000 0.850 220 Q CB -0.596 27.677 28.738 -0.775 0.000 0.901 220 Q HN 0.673 nan 8.270 nan 0.000 0.429 221 I N 0.093 120.521 120.570 -0.236 0.000 2.142 221 I HA -0.276 3.894 4.170 -0.001 0.000 0.240 221 I C 1.805 177.850 176.117 -0.119 0.000 1.078 221 I CA 0.679 61.889 61.300 -0.150 0.000 1.343 221 I CB -0.299 37.602 38.000 -0.166 0.000 1.046 221 I HN 0.153 nan 8.210 nan 0.000 0.405 222 L N 0.282 121.427 121.223 -0.129 0.000 2.127 222 L HA -0.163 4.176 4.340 -0.001 0.000 0.211 222 L C 1.105 177.924 176.870 -0.086 0.000 1.089 222 L CA 1.339 56.121 54.840 -0.097 0.000 0.757 222 L CB -1.279 40.722 42.059 -0.098 0.000 0.899 222 L HN 0.236 nan 8.230 nan 0.000 0.434 223 D N 0.565 120.902 120.400 -0.104 0.000 2.358 223 D HA 0.037 4.676 4.640 -0.001 0.000 0.258 223 D C -1.965 174.293 176.300 -0.069 0.000 1.223 223 D CA -2.012 51.938 54.000 -0.084 0.000 0.886 223 D CB 1.262 42.004 40.800 -0.097 0.000 1.120 223 D HN 0.022 nan 8.370 nan 0.000 0.482 224 P HA 0.108 nan 4.420 nan 0.000 0.269 224 P C -0.336 176.938 177.300 -0.043 0.000 1.461 224 P CA 0.355 63.428 63.100 -0.044 0.000 0.809 224 P CB 0.338 32.018 31.700 -0.035 0.000 1.503 225 D N -2.986 117.384 120.400 -0.049 0.000 2.415 225 D HA 0.023 4.663 4.640 -0.001 0.000 0.269 225 D C 0.326 176.588 176.300 -0.063 0.000 1.099 225 D CA 0.294 54.265 54.000 -0.047 0.000 0.865 225 D CB 0.097 40.876 40.800 -0.035 0.000 1.359 225 D HN -0.018 nan 8.370 nan 0.000 0.506 226 S N 2.154 117.814 115.700 -0.068 0.000 2.455 226 S HA 0.155 4.624 4.470 -0.001 0.000 0.278 226 S C -1.659 172.855 174.600 -0.144 0.000 1.216 226 S CA -1.244 56.908 58.200 -0.080 0.000 1.055 226 S CB 1.383 64.561 63.200 -0.037 0.000 0.939 226 S HN -0.190 nan 8.310 nan 0.000 0.494 227 P HA -0.111 nan 4.420 nan 0.000 0.220 227 P C -0.590 176.530 177.300 -0.300 0.000 1.144 227 P CA 0.965 63.886 63.100 -0.300 0.000 0.800 227 P CB -0.070 31.398 31.700 -0.387 0.000 0.772 228 Y N 0.323 120.565 120.300 -0.096 0.000 2.650 228 Y HA 0.027 4.576 4.550 -0.001 0.000 0.342 228 Y C 1.829 177.649 175.900 -0.133 0.000 1.110 228 Y CA -0.035 57.993 58.100 -0.121 0.000 1.438 228 Y CB -0.691 37.647 38.460 -0.202 0.000 1.181 228 Y HN 0.048 nan 8.280 nan 0.000 0.526 229 I N -0.381 120.196 120.570 0.011 0.000 4.082 229 I HA 0.705 4.875 4.170 -0.001 0.000 0.337 229 I C 0.399 176.472 176.117 -0.074 0.000 1.352 229 I CA -0.026 61.260 61.300 -0.024 0.000 1.097 229 I CB 0.267 38.270 38.000 0.005 0.000 1.048 229 I HN 0.454 nan 8.210 nan 0.000 0.393 230 A N 1.310 124.038 122.820 -0.154 0.000 2.586 230 A HA 0.781 5.100 4.320 -0.001 0.000 0.290 230 A C -1.967 175.328 177.584 -0.481 0.000 1.086 230 A CA -0.513 51.272 52.037 -0.420 0.000 0.665 230 A CB 1.734 20.387 19.000 -0.577 0.000 1.279 230 A HN 0.240 nan 8.150 nan 0.000 0.423 231 L N 0.755 121.542 121.223 -0.727 0.000 2.563 231 L HA 0.549 4.888 4.340 -0.001 0.000 0.259 231 L C -0.143 176.440 176.870 -0.479 0.000 1.034 231 L CA 0.208 54.772 54.840 -0.460 0.000 0.899 231 L CB 1.414 43.293 42.059 -0.299 0.000 1.159 231 L HN 0.796 nan 8.230 nan 0.000 0.456 232 S N 3.179 118.638 115.700 -0.402 0.000 2.549 232 S HA 0.500 4.969 4.470 -0.001 0.000 0.279 232 S C -0.199 174.366 174.600 -0.059 0.000 1.321 232 S CA -0.192 57.908 58.200 -0.168 0.000 1.054 232 S CB 0.014 63.223 63.200 0.016 0.000 0.899 232 S HN 0.746 nan 8.310 nan 0.000 0.497 233 C N 3.998 123.255 119.300 -0.071 0.000 2.507 233 C HA 0.775 5.235 4.460 -0.001 0.000 0.319 233 C C 0.735 175.468 174.990 -0.430 0.000 1.208 233 C CA -1.176 57.690 59.018 -0.253 0.000 1.619 233 C CB 0.498 28.283 27.740 0.075 0.000 2.230 233 C HN 1.037 nan 8.230 nan 0.000 0.492 234 A N 1.993 124.213 122.820 -1.000 0.000 2.537 234 A HA 0.476 4.795 4.320 -0.001 0.000 0.260 234 A C 1.322 178.714 177.584 -0.319 0.000 1.082 234 A CA 1.105 52.668 52.037 -0.790 0.000 0.765 234 A CB -0.790 17.464 19.000 -1.244 0.000 1.019 234 A HN 2.133 nan 8.150 nan 0.000 0.507 235 G N 1.142 109.862 108.800 -0.133 0.000 2.541 235 G HA2 0.264 4.223 3.960 -0.001 0.000 0.201 235 G HA3 0.264 4.223 3.960 -0.001 0.000 0.201 235 G C 1.253 176.183 174.900 0.050 0.000 1.026 235 G CA 0.900 46.035 45.100 0.058 0.000 0.687 235 G HN 2.496 nan 8.290 nan 0.000 0.492 236 G N 0.041 108.858 108.800 0.029 0.000 3.514 236 G HA2 -0.088 3.872 3.960 -0.001 0.000 0.197 236 G HA3 -0.088 3.872 3.960 -0.001 0.000 0.197 236 G C 0.028 175.005 174.900 0.128 0.000 1.098 236 G CA 0.487 45.636 45.100 0.082 0.000 0.884 236 G HN 1.045 nan 8.290 nan 0.000 0.433 237 N N 1.292 120.056 118.700 0.106 0.000 2.223 237 N HA 0.179 4.919 4.740 -0.001 0.000 0.271 237 N C -0.387 175.223 175.510 0.165 0.000 1.315 237 N CA 0.626 53.752 53.050 0.128 0.000 0.835 237 N CB 0.179 38.724 38.487 0.096 0.000 1.066 237 N HN 0.428 nan 8.380 nan 0.000 0.486 238 W N 5.972 127.278 121.300 0.010 0.000 2.417 238 W HA 0.518 5.178 4.660 -0.001 0.000 0.315 238 W C -1.442 175.069 176.519 -0.013 0.000 1.045 238 W CA -0.643 56.693 57.345 -0.015 0.000 1.221 238 W CB 0.464 29.914 29.460 -0.016 0.000 1.309 238 W HN 0.330 nan 8.180 nan 0.000 0.453 239 I N 6.061 126.337 120.570 -0.490 0.000 2.406 239 I HA 0.233 4.402 4.170 -0.001 0.000 0.290 239 I C 0.322 176.191 176.117 -0.415 0.000 0.999 239 I CA -0.252 60.864 61.300 -0.306 0.000 1.124 239 I CB 2.313 40.195 38.000 -0.197 0.000 1.289 239 I HN 0.254 nan 8.210 nan 0.000 0.441 240 T N 3.277 117.738 114.554 -0.155 0.000 2.888 240 T HA 0.561 4.910 4.350 -0.001 0.000 0.288 240 T C 1.148 175.821 174.700 -0.046 0.000 1.063 240 T CA 0.222 62.276 62.100 -0.077 0.000 1.010 240 T CB 1.771 70.711 68.868 0.119 0.000 1.214 240 T HN 0.627 nan 8.240 nan 0.000 0.533 241 A N 1.180 123.980 122.820 -0.033 0.000 1.940 241 A HA -0.093 4.226 4.320 -0.001 0.000 0.221 241 A C 1.077 178.649 177.584 -0.018 0.000 1.190 241 A CA 2.100 54.117 52.037 -0.034 0.000 0.647 241 A CB -0.711 18.276 19.000 -0.021 0.000 0.821 241 A HN 0.827 nan 8.150 nan 0.000 0.457 242 E N 0.452 120.656 120.200 0.007 0.000 2.136 242 E HA 0.324 4.674 4.350 -0.001 0.000 0.246 242 E C -1.308 175.307 176.600 0.025 0.000 1.017 242 E CA -0.252 56.155 56.400 0.013 0.000 0.883 242 E CB -0.127 29.585 29.700 0.020 0.000 1.199 242 E HN 0.100 nan 8.360 nan 0.000 0.447 243 T N 4.199 118.759 114.554 0.010 0.000 2.930 243 T HA 0.056 4.406 4.350 -0.001 0.000 0.313 243 T C 0.970 175.674 174.700 0.008 0.000 1.019 243 T CA -0.738 61.373 62.100 0.019 0.000 1.004 243 T CB 1.356 70.232 68.868 0.013 0.000 0.987 243 T HN 0.394 nan 8.240 nan 0.000 0.456 244 E N 3.714 123.922 120.200 0.014 0.000 2.223 244 E HA -0.254 4.095 4.350 -0.001 0.000 0.249 244 E C 0.763 177.364 176.600 0.002 0.000 1.008 244 E CA 1.720 58.125 56.400 0.009 0.000 0.975 244 E CB -0.808 28.900 29.700 0.014 0.000 0.901 244 E HN 0.643 nan 8.360 nan 0.000 0.537 245 A N 1.937 124.761 122.820 0.006 0.000 2.394 245 A HA 0.478 4.797 4.320 -0.001 0.000 0.333 245 A C -2.307 175.278 177.584 0.001 0.000 1.397 245 A CA -1.559 50.479 52.037 0.002 0.000 0.884 245 A CB 1.032 20.036 19.000 0.007 0.000 1.147 245 A HN 0.098 nan 8.150 nan 0.000 0.505 246 P HA 0.139 nan 4.420 nan 0.000 0.246 246 P C 0.210 177.502 177.300 -0.013 0.000 1.675 246 P CA 0.681 63.769 63.100 -0.020 0.000 0.908 246 P CB 0.420 32.092 31.700 -0.046 0.000 1.890 247 E N 0.071 120.274 120.200 0.005 0.000 2.175 247 E HA -0.038 4.312 4.350 -0.001 0.000 0.195 247 E C 1.272 177.895 176.600 0.038 0.000 0.934 247 E CA 0.710 57.118 56.400 0.014 0.000 0.870 247 E CB -0.375 29.334 29.700 0.014 0.000 0.838 247 E HN 0.144 nan 8.360 nan 0.000 0.474 248 E N 0.947 121.176 120.200 0.049 0.000 2.510 248 E HA -0.054 4.296 4.350 -0.001 0.000 0.202 248 E C 1.436 178.097 176.600 0.102 0.000 1.072 248 E CA 0.620 57.064 56.400 0.073 0.000 0.883 248 E CB -0.418 29.322 29.700 0.067 0.000 0.818 248 E HN 0.284 nan 8.360 nan 0.000 0.548 249 A N 0.683 123.556 122.820 0.089 0.000 1.917 249 A HA -0.160 4.159 4.320 -0.001 0.000 0.219 249 A C 1.502 179.233 177.584 0.245 0.000 1.182 249 A CA 1.069 53.184 52.037 0.130 0.000 0.633 249 A CB -0.218 18.814 19.000 0.054 0.000 0.819 249 A HN 0.297 nan 8.150 nan 0.000 0.448 250 I N 0.357 121.042 120.570 0.191 0.000 3.004 250 I HA 0.084 4.254 4.170 -0.001 0.000 0.328 250 I C 0.438 176.726 176.117 0.284 0.000 1.296 250 I CA -0.246 61.219 61.300 0.276 0.000 1.005 250 I CB 0.499 38.615 38.000 0.193 0.000 1.928 250 I HN 0.163 nan 8.210 nan 0.000 0.545 251 S N 1.730 117.567 115.700 0.228 0.000 2.752 251 S HA -0.079 4.391 4.470 -0.001 0.000 0.329 251 S C 1.225 175.966 174.600 0.235 0.000 1.204 251 S CA -0.199 58.110 58.200 0.181 0.000 1.252 251 S CB -0.093 63.183 63.200 0.126 0.000 1.053 251 S HN 0.381 nan 8.310 nan 0.000 0.533 252 D N 3.741 124.304 120.400 0.271 0.000 2.244 252 D HA -0.175 4.464 4.640 -0.001 0.000 0.197 252 D C 1.585 178.066 176.300 0.302 0.000 1.006 252 D CA 0.997 55.209 54.000 0.353 0.000 0.888 252 D CB -0.171 40.760 40.800 0.217 0.000 0.912 252 D HN 0.583 nan 8.370 nan 0.000 0.452 253 L N 0.250 121.577 121.223 0.172 0.000 2.261 253 L HA -0.079 4.260 4.340 -0.001 0.000 0.216 253 L C 2.002 178.902 176.870 0.050 0.000 1.114 253 L CA 1.318 56.217 54.840 0.099 0.000 0.777 253 L CB -0.712 41.378 42.059 0.053 0.000 0.910 253 L HN -0.000 nan 8.230 nan 0.000 0.440 254 A N -0.824 122.029 122.820 0.055 0.000 1.865 254 A HA -0.248 4.072 4.320 -0.001 0.000 0.217 254 A C 2.012 179.534 177.584 -0.104 0.000 1.191 254 A CA 1.806 53.794 52.037 -0.081 0.000 0.623 254 A CB -1.276 17.601 19.000 -0.206 0.000 0.826 254 A HN 0.667 nan 8.150 nan 0.000 0.444 255 W N -0.052 121.312 121.300 0.108 0.000 2.747 255 W HA -0.007 4.652 4.660 -0.001 0.000 0.244 255 W C 1.905 178.447 176.519 0.039 0.000 1.270 255 W CA 1.350 58.753 57.345 0.098 0.000 1.333 255 W CB -0.120 29.410 29.460 0.117 0.000 1.139 255 W HN 0.529 nan 8.180 nan 0.000 0.662 256 K N 0.302 120.782 120.400 0.135 0.000 2.399 256 K HA 0.006 4.326 4.320 -0.001 0.000 0.196 256 K C 1.614 178.185 176.600 -0.049 0.000 1.117 256 K CA 0.395 56.721 56.287 0.066 0.000 0.965 256 K CB 0.323 32.858 32.500 0.059 0.000 0.983 256 K HN -0.070 nan 8.250 nan 0.000 0.531 257 K N -0.460 119.812 120.400 -0.213 0.000 2.354 257 K HA 0.095 4.414 4.320 -0.001 0.000 0.194 257 K C -0.468 175.777 176.600 -0.592 0.000 1.045 257 K CA 0.282 56.306 56.287 -0.439 0.000 1.026 257 K CB 0.575 32.677 32.500 -0.662 0.000 0.866 257 K HN 0.165 nan 8.250 nan 0.000 0.530 258 H N 0.728 119.745 119.070 -0.089 0.000 2.906 258 H HA 0.187 4.743 4.556 -0.001 0.000 0.324 258 H C -0.683 174.626 175.328 -0.032 0.000 0.973 258 H CA -0.802 55.174 56.048 -0.121 0.000 1.321 258 H CB 1.331 30.978 29.762 -0.191 0.000 1.535 258 H HN -0.036 nan 8.280 nan 0.000 0.518 262 A N 1.222 123.598 122.820 -0.740 0.000 2.384 262 A HA 0.928 5.248 4.320 -0.001 0.000 0.312 262 A C -1.691 175.281 177.584 -1.020 0.000 1.113 262 A CA -0.540 51.118 52.037 -0.632 0.000 0.779 262 A CB 1.582 20.222 19.000 -0.600 0.000 1.307 262 A HN 0.441 nan 8.150 nan 0.000 0.436 263 W N 1.586 122.528 121.300 -0.597 0.000 2.900 263 W HA 0.360 5.020 4.660 -0.001 0.000 0.336 263 W C -1.116 175.124 176.519 -0.464 0.000 1.064 263 W CA -0.278 56.848 57.345 -0.364 0.000 1.237 263 W CB 1.566 31.058 29.460 0.054 0.000 1.391 263 W HN 0.705 nan 8.180 nan 0.000 0.468 264 H N 4.402 123.533 119.070 0.102 0.000 2.638 264 H HA 0.297 4.853 4.556 -0.001 0.000 0.317 264 H C -0.216 175.144 175.328 0.053 0.000 1.006 264 H CA -0.639 55.444 56.048 0.059 0.000 1.222 264 H CB 2.355 32.074 29.762 -0.071 0.000 1.419 264 H HN 0.150 nan 8.280 nan 0.000 0.489 265 L N 5.742 127.110 121.223 0.243 0.000 2.356 265 L HA 0.244 4.584 4.340 -0.001 0.000 0.282 265 L C 0.101 177.113 176.870 0.237 0.000 1.132 265 L CA -0.330 54.567 54.840 0.095 0.000 0.923 265 L CB -0.238 41.779 42.059 -0.071 0.000 1.278 265 L HN 0.456 nan 8.230 nan 0.000 0.436 266 I N 2.514 123.148 120.570 0.108 0.000 2.638 266 I HA 0.161 4.331 4.170 -0.001 0.000 0.286 266 I C 0.891 177.087 176.117 0.131 0.000 1.088 266 I CA 0.110 61.484 61.300 0.124 0.000 1.397 266 I CB 1.414 39.432 38.000 0.029 0.000 1.414 266 I HN 0.493 nan 8.210 nan 0.000 0.566 267 T N 1.320 115.941 114.554 0.111 0.000 2.888 267 T HA 0.621 4.970 4.350 -0.001 0.000 0.288 267 T C 0.744 175.472 174.700 0.047 0.000 1.063 267 T CA -0.206 61.913 62.100 0.031 0.000 1.010 267 T CB 1.685 70.515 68.868 -0.063 0.000 1.214 267 T HN 0.582 nan 8.240 nan 0.000 0.533 268 A N 1.501 124.332 122.820 0.018 0.000 1.849 268 A HA -0.121 4.198 4.320 -0.001 0.000 0.217 268 A C 1.797 179.407 177.584 0.043 0.000 1.202 268 A CA 2.262 54.319 52.037 0.032 0.000 0.629 268 A CB -1.331 17.675 19.000 0.010 0.000 0.834 268 A HN 0.996 nan 8.150 nan 0.000 0.447 269 D N -1.249 119.170 120.400 0.033 0.000 2.352 269 D HA 0.235 4.875 4.640 -0.001 0.000 0.232 269 D C 1.084 177.428 176.300 0.073 0.000 1.055 269 D CA 0.852 54.880 54.000 0.046 0.000 0.891 269 D CB -1.037 39.785 40.800 0.036 0.000 0.897 269 D HN 1.015 nan 8.370 nan 0.000 0.529 270 G N 0.953 109.807 108.800 0.089 0.000 2.221 270 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.265 270 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.265 270 G C 0.330 175.335 174.900 0.175 0.000 1.041 270 G CA -0.068 45.107 45.100 0.125 0.000 0.807 270 G HN 0.354 nan 8.290 nan 0.000 0.502 271 Q N -0.081 119.827 119.800 0.180 0.000 2.241 271 Q HA 0.356 4.695 4.340 -0.001 0.000 0.296 271 Q C 1.480 177.637 176.000 0.263 0.000 0.889 271 Q CA 0.382 56.356 55.803 0.286 0.000 1.089 271 Q CB 0.503 29.353 28.738 0.187 0.000 1.195 271 Q HN 0.595 nan 8.270 nan 0.000 0.451 272 G N 0.546 109.527 108.800 0.303 0.000 2.529 272 G HA2 0.475 4.435 3.960 -0.001 0.000 0.234 272 G HA3 0.475 4.435 3.960 -0.001 0.000 0.234 272 G C -0.113 175.067 174.900 0.467 0.000 1.527 272 G CA -0.337 45.006 45.100 0.404 0.000 1.062 272 G HN 0.278 nan 8.290 nan 0.000 0.558 273 I N -0.536 120.306 120.570 0.454 0.000 2.534 273 I HA 0.269 4.438 4.170 -0.001 0.000 0.288 273 I C -0.674 175.619 176.117 0.293 0.000 1.077 273 I CA -0.368 61.154 61.300 0.369 0.000 1.051 273 I CB 2.565 40.780 38.000 0.358 0.000 1.234 273 I HN 0.244 nan 8.210 nan 0.000 0.425 274 T N 6.799 121.454 114.554 0.169 0.000 2.824 274 T HA 0.589 4.939 4.350 -0.001 0.000 0.280 274 T C -0.682 173.885 174.700 -0.222 0.000 0.995 274 T CA -0.358 61.759 62.100 0.029 0.000 1.009 274 T CB 1.560 70.507 68.868 0.132 0.000 0.955 274 T HN 0.348 nan 8.240 nan 0.000 0.452 275 L N 4.314 125.315 121.223 -0.371 0.000 2.356 275 L HA 0.774 5.114 4.340 -0.001 0.000 0.277 275 L C -1.380 175.361 176.870 -0.216 0.000 0.996 275 L CA -0.625 53.941 54.840 -0.456 0.000 0.822 275 L CB 1.198 42.695 42.059 -0.936 0.000 1.256 275 L HN 0.395 nan 8.230 nan 0.000 0.413 276 V N 3.688 123.518 119.914 -0.141 0.000 2.495 276 V HA 0.382 4.502 4.120 -0.001 0.000 0.298 276 V C -0.425 175.776 176.094 0.177 0.000 1.031 276 V CA -0.706 61.628 62.300 0.057 0.000 0.871 276 V CB 1.818 33.739 31.823 0.164 0.000 0.988 276 V HN 0.775 nan 8.190 nan 0.000 0.432 277 N N 3.664 122.510 118.700 0.244 0.000 2.645 277 N HA 0.288 5.027 4.740 -0.001 0.000 0.233 277 N C 1.059 176.708 175.510 0.232 0.000 1.058 277 N CA -0.488 52.730 53.050 0.280 0.000 0.942 277 N CB 0.510 39.265 38.487 0.446 0.000 1.210 277 N HN 0.743 nan 8.380 nan 0.000 0.512 278 I N 0.245 120.912 120.570 0.162 0.000 2.916 278 I HA 0.210 4.380 4.170 -0.001 0.000 0.267 278 I C 1.137 177.292 176.117 0.064 0.000 1.263 278 I CA 0.238 61.570 61.300 0.054 0.000 1.471 278 I CB -1.004 36.933 38.000 -0.106 0.000 1.089 278 I HN 0.489 nan 8.210 nan 0.000 0.468 279 G N 1.156 110.039 108.800 0.138 0.000 2.598 279 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.244 279 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.244 279 G C -0.457 174.495 174.900 0.087 0.000 1.302 279 G CA -0.176 45.016 45.100 0.153 0.000 0.903 279 G HN 0.275 nan 8.290 nan 0.000 0.575 280 V N 1.102 121.067 119.914 0.086 0.000 2.628 280 V HA 0.860 4.979 4.120 -0.001 0.000 0.306 280 V C 0.843 176.956 176.094 0.031 0.000 1.045 280 V CA 1.019 63.354 62.300 0.058 0.000 0.905 280 V CB 0.942 32.826 31.823 0.102 0.000 0.997 280 V HN 2.773 nan 8.190 nan 0.000 0.436 281 G N 5.484 114.287 108.800 0.005 0.000 2.764 281 G HA2 0.041 4.000 3.960 -0.001 0.000 0.678 281 G HA3 0.041 4.000 3.960 -0.001 0.000 0.678 281 G C -2.738 172.134 174.900 -0.046 0.000 1.341 281 G CA -0.452 44.646 45.100 -0.003 0.000 0.836 281 G HN 0.504 nan 8.290 nan 0.000 0.632 282 P HA 0.006 nan 4.420 nan 0.000 0.221 282 P C 2.043 179.293 177.300 -0.084 0.000 1.150 282 P CA 1.600 64.648 63.100 -0.085 0.000 0.800 282 P CB 0.226 31.882 31.700 -0.073 0.000 0.787 283 S N -0.519 115.153 115.700 -0.047 0.000 2.374 283 S HA -0.226 4.244 4.470 -0.001 0.000 0.227 283 S C 1.863 176.413 174.600 -0.083 0.000 1.037 283 S CA 1.485 59.660 58.200 -0.041 0.000 1.024 283 S CB -1.254 61.940 63.200 -0.010 0.000 0.861 283 S HN 0.330 nan 8.310 nan 0.000 0.456 284 N N 1.138 119.779 118.700 -0.098 0.000 2.106 284 N HA -0.036 4.704 4.740 -0.001 0.000 0.188 284 N C 2.065 177.448 175.510 -0.211 0.000 1.029 284 N CA 0.970 53.932 53.050 -0.147 0.000 0.848 284 N CB -0.251 38.170 38.487 -0.110 0.000 1.007 284 N HN 0.427 nan 8.380 nan 0.000 0.423 285 A N 1.758 124.439 122.820 -0.232 0.000 1.940 285 A HA -0.216 4.103 4.320 -0.001 0.000 0.219 285 A C 2.084 179.471 177.584 -0.329 0.000 1.176 285 A CA 1.431 53.252 52.037 -0.360 0.000 0.631 285 A CB -0.471 18.316 19.000 -0.356 0.000 0.814 285 A HN 0.266 nan 8.150 nan 0.000 0.446 286 K N -0.945 119.330 120.400 -0.209 0.000 2.001 286 K HA -0.134 4.186 4.320 -0.001 0.000 0.208 286 K C 2.071 178.584 176.600 -0.145 0.000 1.048 286 K CA 1.870 58.074 56.287 -0.139 0.000 0.932 286 K CB -0.464 31.990 32.500 -0.076 0.000 0.715 286 K HN 0.415 nan 8.250 nan 0.000 0.437 287 T N 1.921 116.380 114.554 -0.159 0.000 2.635 287 T HA -0.214 4.136 4.350 -0.001 0.000 0.267 287 T C 1.818 176.385 174.700 -0.221 0.000 1.040 287 T CA 1.704 63.694 62.100 -0.184 0.000 1.156 287 T CB -0.300 68.443 68.868 -0.207 0.000 0.863 287 T HN 0.238 nan 8.240 nan 0.000 0.430 288 I N 0.630 121.070 120.570 -0.217 0.000 2.226 288 I HA -0.138 4.031 4.170 -0.001 0.000 0.245 288 I C 2.403 178.437 176.117 -0.138 0.000 1.100 288 I CA 1.000 62.225 61.300 -0.125 0.000 1.374 288 I CB -0.464 37.440 38.000 -0.160 0.000 1.057 288 I HN 0.310 nan 8.210 nan 0.000 0.413 289 C N 0.319 119.455 119.300 -0.274 0.000 2.435 289 C HA -0.110 4.350 4.460 -0.001 0.000 0.279 289 C C 2.368 177.319 174.990 -0.064 0.000 1.321 289 C CA 0.638 59.519 59.018 -0.228 0.000 1.752 289 C CB -1.245 26.346 27.740 -0.249 0.000 1.959 289 C HN 0.515 nan 8.230 nan 0.000 0.500 290 D N 0.023 120.339 120.400 -0.140 0.000 2.133 290 D HA -0.127 4.512 4.640 -0.001 0.000 0.195 290 D C 1.954 177.989 176.300 -0.441 0.000 0.997 290 D CA 1.442 55.277 54.000 -0.275 0.000 0.840 290 D CB -0.320 40.282 40.800 -0.330 0.000 0.947 290 D HN 0.615 nan 8.370 nan 0.000 0.452 291 H N -0.660 118.343 119.070 -0.113 0.000 2.344 291 H HA 0.046 4.602 4.556 -0.001 0.000 0.307 291 H C 2.080 177.286 175.328 -0.203 0.000 1.057 291 H CA 0.166 56.118 56.048 -0.160 0.000 1.373 291 H CB -0.770 28.955 29.762 -0.063 0.000 1.421 291 H HN 0.066 nan 8.280 nan 0.000 0.532 292 L N 1.759 123.008 121.223 0.044 0.000 2.351 292 L HA -0.077 4.262 4.340 -0.001 0.000 0.220 292 L C 2.255 179.184 176.870 0.098 0.000 1.127 292 L CA 1.399 56.284 54.840 0.075 0.000 0.786 292 L CB -0.872 41.339 42.059 0.252 0.000 0.914 292 L HN 0.202 nan 8.230 nan 0.000 0.443 293 A N -0.888 121.924 122.820 -0.012 0.000 1.969 293 A HA -0.132 4.188 4.320 -0.001 0.000 0.218 293 A C 2.259 179.647 177.584 -0.326 0.000 1.169 293 A CA 1.702 53.663 52.037 -0.126 0.000 0.635 293 A CB -1.137 17.527 19.000 -0.559 0.000 0.810 293 A HN 0.495 nan 8.150 nan 0.000 0.445 294 V N -2.227 117.329 119.914 -0.596 0.000 2.913 294 V HA -0.063 4.057 4.120 -0.001 0.000 0.260 294 V C 1.787 177.785 176.094 -0.161 0.000 1.098 294 V CA 1.700 63.653 62.300 -0.579 0.000 1.121 294 V CB -0.819 30.674 31.823 -0.550 0.000 0.714 294 V HN 0.435 nan 8.190 nan 0.000 0.487 295 L N -0.187 120.958 121.223 -0.131 0.000 2.599 295 L HA 0.292 4.632 4.340 -0.001 0.000 0.230 295 L C 0.849 177.634 176.870 -0.141 0.000 1.141 295 L CA -0.178 54.609 54.840 -0.087 0.000 0.877 295 L CB -0.318 41.644 42.059 -0.162 0.000 1.009 295 L HN 0.306 nan 8.230 nan 0.000 0.447 296 R N -1.138 119.264 120.500 -0.164 0.000 3.127 296 R HA -0.153 4.187 4.340 -0.001 0.000 0.247 296 R C -2.239 173.956 176.300 -0.175 0.000 0.896 296 R CA 0.046 56.019 56.100 -0.211 0.000 0.624 296 R CB -2.105 27.927 30.300 -0.446 0.000 1.154 296 R HN 0.241 nan 8.270 nan 0.000 0.474 297 P HA 0.038 nan 4.420 nan 0.000 0.271 297 P C 0.671 177.859 177.300 -0.185 0.000 1.244 297 P CA -0.266 62.760 63.100 -0.123 0.000 0.793 297 P CB 0.534 32.230 31.700 -0.007 0.000 0.984 298 D N -1.062 119.174 120.400 -0.272 0.000 2.366 298 D HA 0.160 4.799 4.640 -0.001 0.000 0.205 298 D C -0.109 176.035 176.300 -0.261 0.000 1.022 298 D CA 0.742 54.615 54.000 -0.211 0.000 0.868 298 D CB 0.758 41.302 40.800 -0.426 0.000 0.953 298 D HN 0.050 nan 8.370 nan 0.000 0.514 299 V N 0.846 120.615 119.914 -0.242 0.000 2.848 299 V HA 0.315 4.435 4.120 -0.001 0.000 0.252 299 V C -2.178 173.951 176.094 0.059 0.000 1.760 299 V CA -0.937 61.273 62.300 -0.151 0.000 0.901 299 V CB 1.061 32.855 31.823 -0.048 0.000 1.324 299 V HN 0.134 nan 8.190 nan 0.000 0.464 300 W N 6.742 128.091 121.300 0.082 0.000 2.785 300 W HA 0.918 5.577 4.660 -0.001 0.000 0.333 300 W C -1.856 174.749 176.519 0.144 0.000 1.062 300 W CA -1.427 55.947 57.345 0.048 0.000 1.233 300 W CB 0.863 30.380 29.460 0.095 0.000 1.413 300 W HN 0.519 nan 8.180 nan 0.000 0.489 304 G N 3.926 112.684 108.800 -0.070 0.000 2.749 304 G HA2 0.665 4.625 3.960 -0.001 0.000 0.300 304 G HA3 0.665 4.625 3.960 -0.001 0.000 0.300 304 G C -1.023 174.052 174.900 0.291 0.000 1.352 304 G CA -0.565 44.518 45.100 -0.029 0.000 0.789 304 G HN 0.637 nan 8.290 nan 0.000 0.509 305 H N -2.314 116.935 119.070 0.299 0.000 2.509 305 H HA 0.785 5.340 4.556 -0.001 0.000 0.359 305 H C 0.491 175.831 175.328 0.020 0.000 1.253 305 H CA -0.702 55.417 56.048 0.118 0.000 1.373 305 H CB 1.225 30.909 29.762 -0.129 0.000 1.555 305 H HN 1.034 nan 8.280 nan 0.000 0.586 306 C N -0.562 118.838 119.300 0.167 0.000 3.295 306 C HA 0.861 5.320 4.460 -0.001 0.000 0.341 306 C C 0.240 175.271 174.990 0.067 0.000 1.418 306 C CA -0.489 58.600 59.018 0.119 0.000 1.240 306 C CB 1.020 28.789 27.740 0.048 0.000 1.562 306 C HN 1.259 nan 8.230 nan 0.000 0.457 307 G N 0.165 109.013 108.800 0.081 0.000 2.343 307 G HA2 0.624 4.583 3.960 -0.001 0.000 0.319 307 G HA3 0.624 4.583 3.960 -0.001 0.000 0.319 307 G C 0.112 175.044 174.900 0.054 0.000 1.126 307 G CA 0.078 45.232 45.100 0.090 0.000 0.889 307 G HN 1.583 nan 8.290 nan 0.000 0.457 308 G N 0.720 109.543 108.800 0.039 0.000 2.355 308 G HA2 0.424 4.384 3.960 -0.001 0.000 0.276 308 G HA3 0.424 4.384 3.960 -0.001 0.000 0.276 308 G C 0.719 175.669 174.900 0.085 0.000 1.198 308 G CA -0.561 44.552 45.100 0.021 0.000 0.876 308 G HN 0.555 nan 8.290 nan 0.000 0.478 309 L N 1.690 122.956 121.223 0.071 0.000 2.513 309 L HA 0.256 4.595 4.340 -0.001 0.000 0.222 309 L C 0.922 177.906 176.870 0.190 0.000 1.096 309 L CA -0.046 54.881 54.840 0.144 0.000 0.857 309 L CB -0.069 42.045 42.059 0.092 0.000 1.026 309 L HN 0.252 nan 8.230 nan 0.000 0.469 310 R N 0.974 121.522 120.500 0.081 0.000 2.297 310 R HA 0.066 4.405 4.340 -0.001 0.000 0.308 310 R C 1.151 177.388 176.300 -0.106 0.000 1.029 310 R CA -0.259 55.866 56.100 0.043 0.000 0.929 310 R CB 1.017 31.315 30.300 -0.003 0.000 1.046 310 R HN -0.027 nan 8.270 nan 0.000 0.461 311 E N 2.301 122.419 120.200 -0.136 0.000 2.097 311 E HA -0.199 4.151 4.350 -0.001 0.000 0.196 311 E C 0.740 177.177 176.600 -0.271 0.000 1.000 311 E CA 2.278 58.434 56.400 -0.405 0.000 0.804 311 E CB 0.181 29.835 29.700 -0.077 0.000 0.740 311 E HN 0.557 nan 8.360 nan 0.000 0.454 312 S N -0.151 115.465 115.700 -0.139 0.000 2.595 312 S HA -0.076 4.393 4.470 -0.001 0.000 0.235 312 S C 0.915 175.442 174.600 -0.122 0.000 0.974 312 S CA 0.107 58.241 58.200 -0.111 0.000 0.942 312 S CB -0.215 62.945 63.200 -0.066 0.000 0.766 312 S HN 0.224 nan 8.310 nan 0.000 0.536 313 Q N 0.931 120.644 119.800 -0.144 0.000 2.259 313 Q HA 0.678 5.018 4.340 -0.001 0.000 0.249 313 Q C -0.566 175.342 176.000 -0.155 0.000 0.914 313 Q CA -0.308 55.417 55.803 -0.130 0.000 0.904 313 Q CB 1.502 30.177 28.738 -0.106 0.000 1.213 313 Q HN 0.495 nan 8.270 nan 0.000 0.428 314 A N 3.070 125.801 122.820 -0.148 0.000 2.342 314 A HA 0.489 4.809 4.320 -0.001 0.000 0.323 314 A C -0.348 177.146 177.584 -0.151 0.000 1.125 314 A CA -0.786 51.149 52.037 -0.170 0.000 0.785 314 A CB 0.675 19.558 19.000 -0.196 0.000 1.221 314 A HN 0.793 nan 8.150 nan 0.000 0.463 315 I N 1.766 122.258 120.570 -0.130 0.000 2.826 315 I HA 0.137 4.306 4.170 -0.001 0.000 0.295 315 I C 1.498 177.593 176.117 -0.036 0.000 1.213 315 I CA 2.123 63.387 61.300 -0.060 0.000 1.436 315 I CB 0.221 38.228 38.000 0.012 0.000 1.348 315 I HN 1.130 nan 8.210 nan 0.000 0.570 316 G N 4.047 112.829 108.800 -0.030 0.000 2.213 316 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.226 316 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.226 316 G C 0.038 174.702 174.900 -0.394 0.000 0.992 316 G CA -0.407 44.644 45.100 -0.082 0.000 0.632 316 G HN 0.576 nan 8.290 nan 0.000 0.511 317 D N -0.069 120.131 120.400 -0.334 0.000 2.360 317 D HA 0.553 5.193 4.640 -0.001 0.000 0.242 317 D C 0.210 176.214 176.300 -0.494 0.000 1.184 317 D CA 0.315 54.070 54.000 -0.408 0.000 0.930 317 D CB 0.343 41.024 40.800 -0.199 0.000 1.161 317 D HN 0.192 nan 8.370 nan 0.000 0.447 318 Y N -0.872 119.402 120.300 -0.045 0.000 2.496 318 Y HA 0.518 5.068 4.550 -0.001 0.000 0.331 318 Y C 0.152 176.033 175.900 -0.033 0.000 1.140 318 Y CA -0.974 57.093 58.100 -0.054 0.000 1.166 318 Y CB 1.402 39.838 38.460 -0.040 0.000 1.249 318 Y HN -0.085 nan 8.280 nan 0.000 0.479 319 V N 3.515 123.529 119.914 0.167 0.000 2.525 319 V HA 0.285 4.404 4.120 -0.001 0.000 0.299 319 V C -1.239 174.905 176.094 0.083 0.000 1.034 319 V CA -0.741 61.604 62.300 0.075 0.000 0.863 319 V CB 1.826 33.664 31.823 0.026 0.000 0.999 319 V HN 0.510 nan 8.190 nan 0.000 0.423 320 L N 5.417 126.673 121.223 0.054 0.000 2.272 320 L HA 0.805 5.144 4.340 -0.001 0.000 0.284 320 L C 0.668 177.529 176.870 -0.015 0.000 1.045 320 L CA -0.122 54.754 54.840 0.059 0.000 0.842 320 L CB 0.744 42.865 42.059 0.103 0.000 1.224 320 L HN 0.775 nan 8.230 nan 0.000 0.430 321 A N 3.808 126.614 122.820 -0.023 0.000 2.520 321 A HA 0.307 4.626 4.320 -0.001 0.000 0.245 321 A C 0.504 178.040 177.584 -0.080 0.000 1.072 321 A CA 0.402 52.350 52.037 -0.149 0.000 0.761 321 A CB -0.210 18.614 19.000 -0.293 0.000 1.004 321 A HN 0.951 nan 8.150 nan 0.000 0.499 322 H N 0.244 119.175 119.070 -0.233 0.000 2.923 322 H HA 0.627 5.183 4.556 -0.001 0.000 0.268 322 H C -0.270 174.947 175.328 -0.185 0.000 1.148 322 H CA -0.081 55.876 56.048 -0.152 0.000 1.146 322 H CB -0.561 29.146 29.762 -0.092 0.000 1.607 322 H HN 1.149 nan 8.280 nan 0.000 0.566 323 A N -0.050 122.660 122.820 -0.184 0.000 2.549 323 A HA 0.568 4.888 4.320 -0.001 0.000 0.291 323 A C -2.268 175.041 177.584 -0.458 0.000 1.034 323 A CA -0.870 51.011 52.037 -0.260 0.000 0.655 323 A CB 0.583 19.444 19.000 -0.232 0.000 1.299 323 A HN 0.164 nan 8.150 nan 0.000 0.427 324 Y N -0.639 119.644 120.300 -0.029 0.000 2.492 324 Y HA 0.621 5.170 4.550 -0.001 0.000 0.346 324 Y C -0.410 175.435 175.900 -0.090 0.000 0.997 324 Y CA -0.754 57.310 58.100 -0.060 0.000 1.025 324 Y CB 2.167 40.584 38.460 -0.072 0.000 1.263 324 Y HN 0.642 nan 8.280 nan 0.000 0.454 325 L N 3.790 125.033 121.223 0.032 0.000 2.259 325 L HA 0.510 4.849 4.340 -0.001 0.000 0.288 325 L C -0.274 176.569 176.870 -0.045 0.000 1.051 325 L CA -0.657 54.162 54.840 -0.034 0.000 0.824 325 L CB 0.472 42.468 42.059 -0.105 0.000 1.206 325 L HN 0.549 nan 8.230 nan 0.000 0.429 326 R N 3.508 123.980 120.500 -0.048 0.000 3.247 326 R HA 0.128 4.467 4.340 -0.001 0.000 0.212 326 R C -0.396 175.820 176.300 -0.140 0.000 1.604 326 R CA 0.008 56.051 56.100 -0.095 0.000 1.279 326 R CB -0.183 30.057 30.300 -0.099 0.000 1.277 326 R HN 0.565 nan 8.270 nan 0.000 0.669 327 D N 0.856 121.146 120.400 -0.184 0.000 2.460 327 D HA -0.053 4.586 4.640 -0.001 0.000 0.229 327 D C 0.533 176.510 176.300 -0.538 0.000 1.170 327 D CA 0.300 54.112 54.000 -0.313 0.000 0.827 327 D CB 0.493 41.194 40.800 -0.165 0.000 0.973 327 D HN 0.468 nan 8.370 nan 0.000 0.496 328 D N -0.978 119.192 120.400 -0.382 0.000 2.305 328 D HA -0.145 4.495 4.640 -0.001 0.000 0.206 328 D C 0.950 177.120 176.300 -0.218 0.000 0.974 328 D CA 0.599 54.430 54.000 -0.281 0.000 0.871 328 D CB -0.037 40.661 40.800 -0.170 0.000 0.947 328 D HN 0.093 nan 8.370 nan 0.000 0.516 329 H N -0.817 118.239 119.070 -0.023 0.000 5.083 329 H HA -0.220 4.335 4.556 -0.001 0.000 0.082 329 H C 1.847 177.163 175.328 -0.022 0.000 0.560 329 H CA 1.464 57.502 56.048 -0.016 0.000 1.129 329 H CB -1.649 28.112 29.762 -0.001 0.000 0.554 329 H HN 0.266 nan 8.280 nan 0.000 0.676 330 V N 1.569 121.533 119.914 0.084 0.000 2.660 330 V HA -0.174 3.945 4.120 -0.001 0.000 0.257 330 V C 2.129 178.229 176.094 0.009 0.000 1.088 330 V CA 2.357 64.679 62.300 0.036 0.000 1.106 330 V CB -0.394 31.429 31.823 0.001 0.000 0.686 330 V HN 0.375 nan 8.190 nan 0.000 0.481 331 L N -1.018 120.198 121.223 -0.012 0.000 2.766 331 L HA 0.210 4.550 4.340 -0.001 0.000 0.242 331 L C 1.621 178.481 176.870 -0.018 0.000 1.136 331 L CA -0.030 54.794 54.840 -0.027 0.000 0.933 331 L CB 0.075 42.094 42.059 -0.066 0.000 1.241 331 L HN 0.219 nan 8.230 nan 0.000 0.522 332 D N 1.397 121.801 120.400 0.006 0.000 2.133 332 D HA -0.225 4.414 4.640 -0.001 0.000 0.195 332 D C 2.215 178.519 176.300 0.007 0.000 0.997 332 D CA 1.636 55.644 54.000 0.013 0.000 0.840 332 D CB 0.107 40.936 40.800 0.048 0.000 0.947 332 D HN 0.341 nan 8.370 nan 0.000 0.452 333 A N 0.462 123.288 122.820 0.010 0.000 1.851 333 A HA -0.161 4.158 4.320 -0.001 0.000 0.216 333 A C 2.429 180.015 177.584 0.004 0.000 1.195 333 A CA 2.501 54.543 52.037 0.008 0.000 0.622 333 A CB -1.021 17.986 19.000 0.012 0.000 0.831 333 A HN 0.251 nan 8.150 nan 0.000 0.444 334 V N -3.743 116.172 119.914 0.002 0.000 2.970 334 V HA 0.272 4.392 4.120 -0.001 0.000 0.260 334 V C 0.711 176.800 176.094 -0.007 0.000 1.100 334 V CA 1.286 63.586 62.300 -0.001 0.000 1.122 334 V CB -0.353 31.468 31.823 -0.003 0.000 0.721 334 V HN 0.430 nan 8.190 nan 0.000 0.483 335 L N 1.422 122.636 121.223 -0.015 0.000 2.534 335 L HA 0.658 4.997 4.340 -0.001 0.000 0.259 335 L C -2.915 173.937 176.870 -0.030 0.000 1.108 335 L CA -1.790 53.038 54.840 -0.020 0.000 0.905 335 L CB 1.371 43.407 42.059 -0.039 0.000 1.138 335 L HN -0.017 nan 8.230 nan 0.000 0.475 336 P HA 0.065 nan 4.420 nan 0.000 0.263 336 P C -2.072 175.210 177.300 -0.030 0.000 1.168 336 P CA -0.553 62.538 63.100 -0.015 0.000 0.759 336 P CB 0.207 31.904 31.700 -0.006 0.000 0.782 337 P HA -0.196 nan 4.420 nan 0.000 0.222 337 P C 0.771 178.049 177.300 -0.035 0.000 1.142 337 P CA 1.427 64.508 63.100 -0.032 0.000 0.788 337 P CB -0.188 31.507 31.700 -0.009 0.000 0.767 338 D N -1.825 118.560 120.400 -0.025 0.000 2.340 338 D HA -0.039 4.600 4.640 -0.001 0.000 0.220 338 D C 0.429 176.711 176.300 -0.030 0.000 1.039 338 D CA 0.189 54.176 54.000 -0.022 0.000 0.866 338 D CB -0.220 40.574 40.800 -0.010 0.000 0.913 338 D HN 0.077 nan 8.370 nan 0.000 0.523 339 I N 3.256 123.797 120.570 -0.047 0.000 2.416 339 I HA 0.169 4.338 4.170 -0.001 0.000 0.288 339 I C -2.012 174.033 176.117 -0.119 0.000 1.051 339 I CA -2.468 58.797 61.300 -0.058 0.000 1.375 339 I CB 0.432 38.397 38.000 -0.058 0.000 1.407 339 I HN -0.122 nan 8.210 nan 0.000 0.516 340 P HA 0.247 nan 4.420 nan 0.000 0.276 340 P C -0.753 176.403 177.300 -0.240 0.000 1.243 340 P CA -0.284 62.750 63.100 -0.110 0.000 0.768 340 P CB 1.119 32.800 31.700 -0.033 0.000 0.856 341 I N 6.307 126.731 120.570 -0.243 0.000 2.306 341 I HA 0.274 4.443 4.170 -0.001 0.000 0.288 341 I C -1.275 174.867 176.117 0.041 0.000 1.036 341 I CA -2.669 58.456 61.300 -0.292 0.000 1.221 341 I CB 0.457 38.291 38.000 -0.277 0.000 1.385 341 I HN 0.273 nan 8.210 nan 0.000 0.472 342 P HA 0.365 nan 4.420 nan 0.000 0.282 342 P C -0.401 177.044 177.300 0.242 0.000 1.287 342 P CA -0.402 62.794 63.100 0.159 0.000 0.792 342 P CB 1.061 32.844 31.700 0.138 0.000 1.163 343 S N -0.234 115.538 115.700 0.121 0.000 2.578 343 S HA 0.415 4.884 4.470 -0.001 0.000 0.283 343 S C 0.213 174.802 174.600 -0.017 0.000 1.195 343 S CA -0.556 57.696 58.200 0.088 0.000 1.050 343 S CB 0.294 63.524 63.200 0.050 0.000 1.012 343 S HN 0.223 nan 8.310 nan 0.000 0.511 344 I N 3.069 123.561 120.570 -0.131 0.000 2.287 344 I HA 0.229 4.398 4.170 -0.001 0.000 0.290 344 I C 1.440 177.503 176.117 -0.090 0.000 1.069 344 I CA -0.643 60.558 61.300 -0.165 0.000 1.237 344 I CB -0.461 37.345 38.000 -0.324 0.000 1.418 344 I HN 0.801 nan 8.210 nan 0.000 0.481 345 A N 6.055 128.843 122.820 -0.054 0.000 1.909 345 A HA -0.272 4.048 4.320 -0.001 0.000 0.221 345 A C 2.016 179.582 177.584 -0.030 0.000 1.223 345 A CA 2.176 54.192 52.037 -0.036 0.000 0.658 345 A CB -0.411 18.572 19.000 -0.029 0.000 0.831 345 A HN 0.674 nan 8.150 nan 0.000 0.462 346 E N -0.519 119.659 120.200 -0.038 0.000 2.058 346 E HA -0.133 4.216 4.350 -0.001 0.000 0.194 346 E C 1.942 178.533 176.600 -0.015 0.000 0.997 346 E CA 1.437 57.824 56.400 -0.023 0.000 0.801 346 E CB -0.606 29.076 29.700 -0.032 0.000 0.746 346 E HN 0.402 nan 8.360 nan 0.000 0.450 347 V N 1.207 121.096 119.914 -0.042 0.000 2.515 347 V HA -0.235 3.884 4.120 -0.001 0.000 0.250 347 V C 2.215 178.322 176.094 0.021 0.000 1.058 347 V CA 1.509 63.799 62.300 -0.017 0.000 1.064 347 V CB -0.517 31.271 31.823 -0.057 0.000 0.675 347 V HN 0.247 nan 8.190 nan 0.000 0.461 348 Q N 0.272 120.080 119.800 0.012 0.000 2.050 348 Q HA -0.167 4.172 4.340 -0.001 0.000 0.202 348 Q C 2.458 178.498 176.000 0.067 0.000 0.980 348 Q CA 1.567 57.393 55.803 0.040 0.000 0.840 348 Q CB -0.344 28.401 28.738 0.011 0.000 0.898 348 Q HN 0.626 nan 8.270 nan 0.000 0.424 349 R N 0.543 121.069 120.500 0.044 0.000 2.083 349 R HA -0.102 4.237 4.340 -0.001 0.000 0.237 349 R C 2.376 178.743 176.300 0.112 0.000 1.137 349 R CA 1.260 57.407 56.100 0.078 0.000 0.951 349 R CB -0.560 29.767 30.300 0.044 0.000 0.851 349 R HN 0.229 nan 8.270 nan 0.000 0.434 350 A N 1.557 124.421 122.820 0.073 0.000 1.859 350 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 350 A C 2.091 179.716 177.584 0.068 0.000 1.198 350 A CA 1.296 53.371 52.037 0.062 0.000 0.629 350 A CB -0.586 18.444 19.000 0.050 0.000 0.830 350 A HN 0.104 nan 8.150 nan 0.000 0.446 351 L N -1.869 119.402 121.223 0.079 0.000 2.042 351 L HA -0.182 4.158 4.340 -0.001 0.000 0.210 351 L C 2.363 179.288 176.870 0.091 0.000 1.076 351 L CA 1.977 56.860 54.840 0.072 0.000 0.749 351 L CB -1.720 40.394 42.059 0.092 0.000 0.893 351 L HN 0.598 nan 8.230 nan 0.000 0.432 352 Y N 1.133 121.434 120.300 0.001 0.000 2.070 352 Y HA -0.269 4.280 4.550 -0.001 0.000 0.279 352 Y C 2.539 178.437 175.900 -0.003 0.000 1.134 352 Y CA 1.954 60.054 58.100 0.001 0.000 1.113 352 Y CB -0.285 38.179 38.460 0.007 0.000 0.981 352 Y HN 0.284 nan 8.280 nan 0.000 0.487 353 D N -0.068 120.400 120.400 0.114 0.000 2.149 353 D HA -0.219 4.420 4.640 -0.001 0.000 0.198 353 D C 2.242 178.516 176.300 -0.043 0.000 0.990 353 D CA 1.484 55.495 54.000 0.019 0.000 0.839 353 D CB -0.700 40.140 40.800 0.067 0.000 0.948 353 D HN 0.475 nan 8.370 nan 0.000 0.460 354 A N 0.432 123.235 122.820 -0.029 0.000 1.940 354 A HA -0.175 4.145 4.320 -0.001 0.000 0.219 354 A C 2.364 179.889 177.584 -0.099 0.000 1.176 354 A CA 2.128 54.133 52.037 -0.052 0.000 0.631 354 A CB -0.816 18.157 19.000 -0.045 0.000 0.814 354 A HN 0.245 nan 8.150 nan 0.000 0.446 355 T N -0.510 113.958 114.554 -0.144 0.000 2.904 355 T HA -0.065 4.285 4.350 -0.001 0.000 0.267 355 T C 1.915 176.519 174.700 -0.159 0.000 1.059 355 T CA 1.430 63.418 62.100 -0.186 0.000 1.137 355 T CB -0.092 68.645 68.868 -0.218 0.000 0.879 355 T HN 0.508 nan 8.240 nan 0.000 0.467 356 K N 0.675 120.955 120.400 -0.199 0.000 2.026 356 K HA 0.016 4.336 4.320 -0.001 0.000 0.208 356 K C 2.178 178.732 176.600 -0.078 0.000 1.048 356 K CA 1.085 57.277 56.287 -0.159 0.000 0.929 356 K CB -0.275 32.128 32.500 -0.162 0.000 0.713 356 K HN 0.293 nan 8.250 nan 0.000 0.439 357 L N 0.192 121.379 121.223 -0.060 0.000 2.007 357 L HA -0.158 4.182 4.340 -0.001 0.000 0.205 357 L C 2.371 179.226 176.870 -0.024 0.000 1.073 357 L CA 0.884 55.705 54.840 -0.031 0.000 0.744 357 L CB -0.692 41.354 42.059 -0.021 0.000 0.898 357 L HN -0.026 nan 8.230 nan 0.000 0.435 358 V N 0.143 120.036 119.914 -0.035 0.000 2.392 358 V HA -0.248 3.871 4.120 -0.001 0.000 0.249 358 V C 2.585 178.679 176.094 0.001 0.000 1.059 358 V CA 2.091 64.376 62.300 -0.024 0.000 1.051 358 V CB -0.611 31.181 31.823 -0.052 0.000 0.658 358 V HN 0.638 nan 8.190 nan 0.000 0.455 359 S N -0.481 115.221 115.700 0.003 0.000 2.593 359 S HA 0.320 4.789 4.470 -0.001 0.000 0.217 359 S C 1.141 175.757 174.600 0.026 0.000 0.966 359 S CA 0.477 58.707 58.200 0.050 0.000 0.914 359 S CB -0.367 62.888 63.200 0.092 0.000 0.776 359 S HN 1.247 nan 8.310 nan 0.000 0.523 360 G N 1.656 110.459 108.800 0.005 0.000 2.915 360 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.337 360 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.337 360 G C -0.298 174.600 174.900 -0.004 0.000 1.477 360 G CA -0.333 44.769 45.100 0.002 0.000 0.916 360 G HN 0.938 nan 8.290 nan 0.000 0.550 361 R N -1.552 118.946 120.500 -0.004 0.000 2.717 361 R HA -0.138 4.202 4.340 -0.001 0.000 0.298 361 R C -2.427 173.863 176.300 -0.017 0.000 0.971 361 R CA 0.782 56.879 56.100 -0.005 0.000 0.773 361 R CB -1.529 28.771 30.300 -0.000 0.000 2.073 361 R HN 0.613 nan 8.270 nan 0.000 0.494 362 P HA 0.458 nan 4.420 nan 0.000 0.297 362 P C 0.787 178.082 177.300 -0.009 0.000 1.303 362 P CA 0.446 63.530 63.100 -0.028 0.000 0.753 362 P CB 0.756 32.448 31.700 -0.014 0.000 1.281 363 G N 0.404 109.209 108.800 0.008 0.000 2.508 363 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.220 363 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.220 363 G C 0.573 175.500 174.900 0.046 0.000 1.287 363 G CA 0.269 45.389 45.100 0.033 0.000 0.916 363 G HN 0.551 nan 8.290 nan 0.000 0.574 364 E N 0.914 121.142 120.200 0.046 0.000 2.511 364 E HA 0.020 4.370 4.350 -0.001 0.000 0.196 364 E C 1.661 178.281 176.600 0.033 0.000 1.066 364 E CA 1.569 58.001 56.400 0.053 0.000 0.871 364 E CB -0.068 29.657 29.700 0.041 0.000 0.863 364 E HN 0.768 nan 8.360 nan 0.000 0.520 365 E N 0.725 120.935 120.200 0.016 0.000 2.107 365 E HA -0.108 4.241 4.350 -0.001 0.000 0.191 365 E C 2.124 178.722 176.600 -0.004 0.000 0.982 365 E CA 1.464 57.867 56.400 0.004 0.000 0.809 365 E CB 0.088 29.788 29.700 -0.000 0.000 0.756 365 E HN 0.270 nan 8.360 nan 0.000 0.459 366 V N 0.308 120.207 119.914 -0.025 0.000 2.439 366 V HA -0.296 3.824 4.120 -0.001 0.000 0.253 366 V C 1.864 177.951 176.094 -0.012 0.000 1.074 366 V CA 1.716 63.984 62.300 -0.053 0.000 1.076 366 V CB -0.727 30.984 31.823 -0.187 0.000 0.664 366 V HN 0.135 nan 8.190 nan 0.000 0.461 367 K N 0.180 120.592 120.400 0.020 0.000 2.442 367 K HA -0.175 4.144 4.320 -0.001 0.000 0.199 367 K C 2.135 178.743 176.600 0.013 0.000 1.044 367 K CA 1.608 57.918 56.287 0.039 0.000 0.941 367 K CB -0.203 32.329 32.500 0.054 0.000 0.759 367 K HN 0.667 nan 8.250 nan 0.000 0.472 368 Q N -0.384 119.416 119.800 0.001 0.000 2.432 368 Q HA -0.045 4.295 4.340 -0.001 0.000 0.205 368 Q C 1.716 177.701 176.000 -0.025 0.000 0.945 368 Q CA 0.615 56.409 55.803 -0.015 0.000 0.924 368 Q CB 0.302 29.031 28.738 -0.016 0.000 1.016 368 Q HN 0.043 nan 8.270 nan 0.000 0.503 369 R N -0.484 120.012 120.500 -0.008 0.000 2.435 369 R HA 0.206 4.545 4.340 -0.001 0.000 0.221 369 R C -0.743 175.574 176.300 0.029 0.000 0.885 369 R CA 0.102 56.194 56.100 -0.014 0.000 1.018 369 R CB 0.705 31.021 30.300 0.027 0.000 1.259 369 R HN 0.055 nan 8.270 nan 0.000 0.597 370 L N 1.221 122.478 121.223 0.058 0.000 2.356 370 L HA 0.614 4.954 4.340 -0.001 0.000 0.277 370 L C -1.365 175.543 176.870 0.064 0.000 0.996 370 L CA -0.806 54.091 54.840 0.096 0.000 0.822 370 L CB 1.589 43.702 42.059 0.090 0.000 1.256 370 L HN -0.037 nan 8.230 nan 0.000 0.413 371 R N 2.636 123.163 120.500 0.045 0.000 2.393 371 R HA 0.647 4.987 4.340 -0.001 0.000 0.315 371 R C -1.228 175.059 176.300 -0.023 0.000 0.952 371 R CA -0.205 55.896 56.100 0.002 0.000 0.842 371 R CB 1.390 31.672 30.300 -0.030 0.000 1.163 371 R HN 0.714 nan 8.270 nan 0.000 0.450 372 T N 2.927 117.445 114.554 -0.060 0.000 2.744 372 T HA 0.745 5.094 4.350 -0.001 0.000 0.291 372 T C -0.168 174.282 174.700 -0.416 0.000 0.957 372 T CA 0.009 62.011 62.100 -0.164 0.000 1.002 372 T CB 1.365 70.162 68.868 -0.119 0.000 0.919 372 T HN 0.766 nan 8.240 nan 0.000 0.468 373 G N 1.691 110.159 108.800 -0.554 0.000 2.489 373 G HA2 0.501 4.461 3.960 -0.001 0.000 0.305 373 G HA3 0.501 4.461 3.960 -0.001 0.000 0.305 373 G C -0.999 173.683 174.900 -0.363 0.000 1.311 373 G CA -0.730 43.945 45.100 -0.708 0.000 0.813 373 G HN 0.513 nan 8.290 nan 0.000 0.480 374 T N 0.460 114.971 114.554 -0.071 0.000 2.832 374 T HA 0.506 4.855 4.350 -0.001 0.000 0.296 374 T C 0.027 174.646 174.700 -0.136 0.000 0.968 374 T CA -0.006 62.086 62.100 -0.013 0.000 1.107 374 T CB 1.230 70.113 68.868 0.025 0.000 0.916 374 T HN 0.459 nan 8.240 nan 0.000 0.517 375 V N 4.318 124.120 119.914 -0.187 0.000 2.513 375 V HA 0.416 4.535 4.120 -0.001 0.000 0.299 375 V C 0.030 176.053 176.094 -0.119 0.000 1.035 375 V CA -0.805 61.404 62.300 -0.151 0.000 0.889 375 V CB 1.948 33.716 31.823 -0.091 0.000 0.988 375 V HN 0.659 nan 8.190 nan 0.000 0.440 376 V N 3.429 123.208 119.914 -0.225 0.000 2.439 376 V HA 0.453 4.572 4.120 -0.001 0.000 0.282 376 V C 0.315 176.297 176.094 -0.187 0.000 1.039 376 V CA -0.188 61.947 62.300 -0.275 0.000 0.913 376 V CB 1.643 33.107 31.823 -0.599 0.000 0.983 376 V HN 0.958 nan 8.190 nan 0.000 0.460 377 T N 3.498 117.978 114.554 -0.122 0.000 2.797 377 T HA 0.577 4.926 4.350 -0.001 0.000 0.279 377 T C -0.150 174.469 174.700 -0.136 0.000 0.991 377 T CA -0.261 61.775 62.100 -0.107 0.000 0.979 377 T CB 1.596 70.411 68.868 -0.088 0.000 0.943 377 T HN 0.841 nan 8.240 nan 0.000 0.444 378 T N 0.695 115.185 114.554 -0.106 0.000 2.906 378 T HA 0.412 4.762 4.350 -0.001 0.000 0.295 378 T C -0.153 174.535 174.700 -0.020 0.000 1.075 378 T CA -0.807 61.244 62.100 -0.082 0.000 1.005 378 T CB 1.428 70.279 68.868 -0.029 0.000 1.136 378 T HN 0.605 nan 8.240 nan 0.000 0.498 379 D N 1.166 121.564 120.400 -0.004 0.000 2.369 379 D HA 0.127 4.766 4.640 -0.001 0.000 0.211 379 D C 0.065 176.436 176.300 0.119 0.000 1.077 379 D CA -0.103 53.933 54.000 0.059 0.000 0.842 379 D CB 0.178 41.031 40.800 0.089 0.000 0.947 379 D HN 0.437 nan 8.370 nan 0.000 0.509 380 D N 0.773 121.268 120.400 0.158 0.000 2.473 380 D HA 0.148 4.788 4.640 -0.001 0.000 0.226 380 D C 1.229 177.691 176.300 0.271 0.000 1.089 380 D CA -0.591 53.527 54.000 0.198 0.000 0.883 380 D CB 1.142 42.076 40.800 0.223 0.000 1.029 380 D HN -0.064 nan 8.370 nan 0.000 0.517 381 R N 3.165 123.786 120.500 0.202 0.000 2.096 381 R HA -0.011 4.329 4.340 -0.001 0.000 0.235 381 R C 0.220 176.595 176.300 0.126 0.000 1.127 381 R CA 1.001 57.229 56.100 0.214 0.000 0.968 381 R CB 0.068 30.443 30.300 0.125 0.000 0.861 381 R HN 0.241 nan 8.270 nan 0.000 0.440 382 N N 1.640 120.369 118.700 0.049 0.000 2.802 382 N HA -0.037 4.703 4.740 -0.001 0.000 0.288 382 N C 0.307 175.766 175.510 -0.085 0.000 1.268 382 N CA 0.123 53.117 53.050 -0.092 0.000 1.035 382 N CB -0.066 38.388 38.487 -0.055 0.000 1.353 382 N HN 0.481 nan 8.380 nan 0.000 0.522 383 W N 0.448 121.784 121.300 0.061 0.000 2.425 383 W HA -0.051 4.608 4.660 -0.001 0.000 0.277 383 W C 0.447 177.004 176.519 0.064 0.000 1.231 383 W CA 0.235 57.625 57.345 0.076 0.000 1.248 383 W CB -0.485 29.052 29.460 0.127 0.000 1.117 383 W HN 0.061 nan 8.180 nan 0.000 0.568 384 E N 1.656 121.289 120.200 -0.946 0.000 2.160 384 E HA -0.164 4.185 4.350 -0.001 0.000 0.195 384 E C 2.196 178.650 176.600 -0.244 0.000 0.991 384 E CA 1.643 57.560 56.400 -0.806 0.000 0.810 384 E CB -0.787 28.371 29.700 -0.903 0.000 0.742 384 E HN 0.286 nan 8.360 nan 0.000 0.466 385 L N 0.053 121.171 121.223 -0.176 0.000 2.549 385 L HA -0.064 4.276 4.340 -0.001 0.000 0.230 385 L C 1.323 178.191 176.870 -0.003 0.000 1.162 385 L CA 0.868 55.664 54.840 -0.074 0.000 0.834 385 L CB -0.075 41.949 42.059 -0.058 0.000 0.947 385 L HN 0.036 nan 8.230 nan 0.000 0.452 386 R N -2.563 117.967 120.500 0.051 0.000 2.616 386 R HA 0.033 4.372 4.340 -0.001 0.000 0.427 386 R C 1.049 177.405 176.300 0.093 0.000 1.030 386 R CA -0.273 55.868 56.100 0.068 0.000 1.133 386 R CB 0.235 30.584 30.300 0.080 0.000 1.444 386 R HN 0.013 nan 8.270 nan 0.000 0.578 387 Y N 2.521 122.825 120.300 0.006 0.000 1.997 387 Y HA -0.434 4.115 4.550 -0.001 0.000 0.265 387 Y C 2.404 178.248 175.900 -0.093 0.000 1.193 387 Y CA 2.327 60.422 58.100 -0.008 0.000 1.106 387 Y CB -0.662 37.797 38.460 -0.001 0.000 0.940 387 Y HN 0.160 nan 8.280 nan 0.000 0.494 388 S N 0.264 115.774 115.700 -0.316 0.000 2.393 388 S HA -0.373 4.096 4.470 -0.001 0.000 0.234 388 S C 2.240 176.636 174.600 -0.340 0.000 1.064 388 S CA 2.192 60.161 58.200 -0.385 0.000 1.088 388 S CB -1.571 61.531 63.200 -0.164 0.000 0.939 388 S HN 0.654 nan 8.310 nan 0.000 0.448 389 A N 1.457 124.153 122.820 -0.207 0.000 1.930 389 A HA 0.031 4.350 4.320 -0.001 0.000 0.217 389 A C 2.468 179.939 177.584 -0.188 0.000 1.175 389 A CA 1.811 53.761 52.037 -0.145 0.000 0.627 389 A CB -0.996 17.966 19.000 -0.064 0.000 0.815 389 A HN 0.603 nan 8.150 nan 0.000 0.443 390 S N -0.078 115.448 115.700 -0.290 0.000 2.377 390 S HA 0.100 4.569 4.470 -0.001 0.000 0.223 390 S C 2.339 176.609 174.600 -0.551 0.000 1.030 390 S CA 0.873 58.826 58.200 -0.412 0.000 0.970 390 S CB -0.571 62.227 63.200 -0.671 0.000 0.830 390 S HN 0.846 nan 8.310 nan 0.000 0.473 391 A N 2.041 124.393 122.820 -0.780 0.000 1.944 391 A HA -0.251 4.069 4.320 -0.001 0.000 0.222 391 A C 2.107 179.585 177.584 -0.177 0.000 1.237 391 A CA 2.100 53.775 52.037 -0.604 0.000 0.668 391 A CB -1.053 17.423 19.000 -0.873 0.000 0.830 391 A HN 0.436 nan 8.150 nan 0.000 0.471 392 L N -0.587 120.548 121.223 -0.147 0.000 1.994 392 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 392 L C 2.498 179.394 176.870 0.043 0.000 1.071 392 L CA 2.395 57.212 54.840 -0.039 0.000 0.745 392 L CB -0.632 41.401 42.059 -0.042 0.000 0.892 392 L HN 0.408 nan 8.230 nan 0.000 0.431 393 R N -1.714 118.832 120.500 0.077 0.000 2.096 393 R HA -0.139 4.200 4.340 -0.001 0.000 0.235 393 R C 2.191 178.636 176.300 0.241 0.000 1.127 393 R CA 1.455 57.640 56.100 0.141 0.000 0.968 393 R CB -0.496 29.897 30.300 0.156 0.000 0.861 393 R HN 0.258 nan 8.270 nan 0.000 0.440 394 F N 1.271 121.210 119.950 -0.019 0.000 2.095 394 F HA -0.236 4.291 4.527 -0.001 0.000 0.298 394 F C 2.213 178.019 175.800 0.010 0.000 1.104 394 F CA 1.166 59.164 58.000 -0.004 0.000 1.232 394 F CB -0.937 38.090 39.000 0.045 0.000 0.987 394 F HN 0.145 nan 8.300 nan 0.000 0.475 395 N N 0.010 118.849 118.700 0.231 0.000 2.106 395 N HA -0.175 4.564 4.740 -0.001 0.000 0.188 395 N C 1.959 177.517 175.510 0.081 0.000 1.029 395 N CA 0.656 53.784 53.050 0.130 0.000 0.848 395 N CB -0.163 38.381 38.487 0.095 0.000 1.007 395 N HN 0.056 nan 8.380 nan 0.000 0.423 396 L N 1.382 122.648 121.223 0.071 0.000 2.081 396 L HA -0.159 4.181 4.340 -0.001 0.000 0.212 396 L C 2.257 179.147 176.870 0.033 0.000 1.080 396 L CA 1.750 56.617 54.840 0.045 0.000 0.754 396 L CB -0.968 41.116 42.059 0.041 0.000 0.893 396 L HN 0.280 nan 8.230 nan 0.000 0.433 397 S N -1.688 114.031 115.700 0.033 0.000 2.575 397 S HA 0.072 4.541 4.470 -0.001 0.000 0.215 397 S C 0.668 175.269 174.600 0.002 0.000 0.966 397 S CA -0.454 57.748 58.200 0.004 0.000 0.911 397 S CB -0.017 63.169 63.200 -0.023 0.000 0.780 397 S HN 0.406 nan 8.310 nan 0.000 0.514 398 R N 0.537 121.048 120.500 0.018 0.000 3.422 398 R HA -0.124 4.215 4.340 -0.001 0.000 0.267 398 R C 0.309 176.600 176.300 -0.015 0.000 1.074 398 R CA 0.762 56.873 56.100 0.019 0.000 0.718 398 R CB -3.047 27.272 30.300 0.031 0.000 1.157 398 R HN 0.731 nan 8.270 nan 0.000 0.440 399 A N -0.088 122.698 122.820 -0.058 0.000 2.531 399 A HA 0.264 4.584 4.320 -0.001 0.000 0.236 399 A C 1.397 178.915 177.584 -0.110 0.000 1.062 399 A CA 0.579 52.521 52.037 -0.159 0.000 0.760 399 A CB 0.756 19.531 19.000 -0.375 0.000 0.995 399 A HN 0.191 nan 8.150 nan 0.000 0.501 400 V N 0.914 120.751 119.914 -0.130 0.000 3.562 400 V HA 0.541 4.660 4.120 -0.001 0.000 0.270 400 V C 0.733 176.775 176.094 -0.086 0.000 1.418 400 V CA 1.437 63.685 62.300 -0.087 0.000 1.033 400 V CB 0.074 31.840 31.823 -0.096 0.000 0.820 400 V HN 1.456 nan 8.190 nan 0.000 0.441 401 A N -0.188 122.553 122.820 -0.132 0.000 2.599 401 A HA 0.793 5.112 4.320 -0.001 0.000 0.290 401 A C -1.790 175.681 177.584 -0.188 0.000 1.101 401 A CA -0.338 51.633 52.037 -0.109 0.000 0.674 401 A CB 1.758 20.720 19.000 -0.063 0.000 1.277 401 A HN 0.207 nan 8.150 nan 0.000 0.419 402 I N 0.841 121.320 120.570 -0.151 0.000 2.686 402 I HA 0.618 4.787 4.170 -0.001 0.000 0.295 402 I C -1.802 174.269 176.117 -0.077 0.000 1.114 402 I CA -0.383 60.785 61.300 -0.221 0.000 1.038 402 I CB 1.927 39.662 38.000 -0.443 0.000 1.238 402 I HN 0.976 nan 8.210 nan 0.000 0.420 406 S N 1.431 117.078 115.700 -0.088 0.000 2.435 406 S HA -0.365 4.104 4.470 -0.001 0.000 0.250 406 S C 2.117 176.529 174.600 -0.312 0.000 1.065 406 S CA 2.248 60.426 58.200 -0.037 0.000 1.243 406 S CB -0.789 62.534 63.200 0.206 0.000 1.158 406 S HN 0.476 nan 8.310 nan 0.000 0.430 407 A N 0.737 123.319 122.820 -0.397 0.000 1.986 407 A HA -0.178 4.142 4.320 -0.001 0.000 0.220 407 A C 2.321 179.604 177.584 -0.501 0.000 1.171 407 A CA 2.353 53.963 52.037 -0.711 0.000 0.640 407 A CB -1.376 17.429 19.000 -0.325 0.000 0.811 407 A HN 0.587 nan 8.150 nan 0.000 0.451 408 T N 0.216 114.572 114.554 -0.330 0.000 2.777 408 T HA -0.067 4.283 4.350 -0.001 0.000 0.266 408 T C 1.792 176.321 174.700 -0.285 0.000 1.040 408 T CA 1.303 63.241 62.100 -0.270 0.000 1.141 408 T CB -0.238 68.495 68.868 -0.224 0.000 0.868 408 T HN 0.315 nan 8.240 nan 0.000 0.444 409 I N 1.913 122.293 120.570 -0.316 0.000 2.179 409 I HA -0.093 4.077 4.170 -0.001 0.000 0.242 409 I C 2.946 179.001 176.117 -0.104 0.000 1.088 409 I CA 1.115 62.242 61.300 -0.288 0.000 1.357 409 I CB -1.720 36.107 38.000 -0.288 0.000 1.051 409 I HN 0.182 nan 8.210 nan 0.000 0.409 410 A N 1.022 123.652 122.820 -0.318 0.000 1.865 410 A HA -0.176 4.144 4.320 -0.001 0.000 0.217 410 A C 2.604 179.713 177.584 -0.791 0.000 1.191 410 A CA 2.426 54.044 52.037 -0.698 0.000 0.623 410 A CB -1.019 17.486 19.000 -0.824 0.000 0.826 410 A HN 0.419 nan 8.150 nan 0.000 0.444 411 A N -1.168 121.343 122.820 -0.515 0.000 1.873 411 A HA -0.255 4.064 4.320 -0.001 0.000 0.218 411 A C 2.144 179.636 177.584 -0.155 0.000 1.193 411 A CA 1.902 53.742 52.037 -0.328 0.000 0.629 411 A CB -0.614 18.218 19.000 -0.279 0.000 0.826 411 A HN 0.540 nan 8.150 nan 0.000 0.447 412 Q N -0.724 119.034 119.800 -0.071 0.000 2.084 412 Q HA -0.148 4.192 4.340 -0.001 0.000 0.202 412 Q C 2.282 178.480 176.000 0.329 0.000 0.978 412 Q CA 1.632 57.503 55.803 0.112 0.000 0.844 412 Q CB -1.006 27.905 28.738 0.288 0.000 0.898 412 Q HN 0.679 nan 8.270 nan 0.000 0.426 413 G N 0.016 109.081 108.800 0.441 0.000 2.459 413 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.217 413 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.217 413 G C 1.388 176.399 174.900 0.186 0.000 1.183 413 G CA 1.004 46.296 45.100 0.321 0.000 0.776 413 G HN 0.424 nan 8.290 nan 0.000 0.552 414 Y N 1.609 121.849 120.300 -0.099 0.000 2.114 414 Y HA -0.187 4.363 4.550 -0.001 0.000 0.282 414 Y C 3.070 178.937 175.900 -0.054 0.000 1.165 414 Y CA 2.270 60.387 58.100 0.028 0.000 1.148 414 Y CB -0.154 38.239 38.460 -0.112 0.000 0.972 414 Y HN 0.042 nan 8.280 nan 0.000 0.504 415 R N -0.881 119.576 120.500 -0.072 0.000 2.073 415 R HA -0.166 4.173 4.340 -0.001 0.000 0.234 415 R C 1.670 177.744 176.300 -0.378 0.000 1.134 415 R CA 1.816 57.711 56.100 -0.341 0.000 0.952 415 R CB -0.731 29.168 30.300 -0.668 0.000 0.850 415 R HN 0.365 nan 8.270 nan 0.000 0.433 416 F N 0.360 120.341 119.950 0.051 0.000 2.732 416 F HA 0.201 4.728 4.527 -0.001 0.000 0.303 416 F C 0.200 175.898 175.800 -0.170 0.000 1.110 416 F CA -0.365 57.635 58.000 -0.001 0.000 1.355 416 F CB -0.125 38.977 39.000 0.170 0.000 1.081 416 F HN -0.155 nan 8.300 nan 0.000 0.565 417 R N -0.267 120.212 120.500 -0.035 0.000 3.209 417 R HA -0.111 4.229 4.340 -0.001 0.000 0.252 417 R C -1.611 174.618 176.300 -0.118 0.000 0.958 417 R CA 0.097 56.147 56.100 -0.085 0.000 0.651 417 R CB -2.407 27.826 30.300 -0.112 0.000 1.142 417 R HN 0.049 nan 8.270 nan 0.000 0.441 418 V N 0.764 120.574 119.914 -0.173 0.000 2.409 418 V HA 0.368 4.488 4.120 -0.001 0.000 0.290 418 V C -1.990 173.911 176.094 -0.322 0.000 1.017 418 V CA -2.142 59.915 62.300 -0.404 0.000 0.841 418 V CB 2.295 33.518 31.823 -1.000 0.000 1.003 418 V HN 0.040 nan 8.190 nan 0.000 0.426 419 P HA 0.072 nan 4.420 nan 0.000 0.263 419 P C -1.282 175.883 177.300 -0.225 0.000 1.175 419 P CA 0.597 63.495 63.100 -0.336 0.000 0.761 419 P CB 0.042 31.506 31.700 -0.394 0.000 0.794 420 Y N 0.483 120.770 120.300 -0.022 0.000 2.615 420 Y HA 0.895 5.444 4.550 -0.001 0.000 0.341 420 Y C -0.197 175.817 175.900 0.190 0.000 1.089 420 Y CA -1.445 56.744 58.100 0.149 0.000 1.049 420 Y CB 1.069 39.696 38.460 0.278 0.000 1.296 420 Y HN 0.569 nan 8.280 nan 0.000 0.470 421 G N -0.123 108.931 108.800 0.423 0.000 2.673 421 G HA2 0.543 4.503 3.960 -0.001 0.000 0.292 421 G HA3 0.543 4.503 3.960 -0.001 0.000 0.292 421 G C -1.948 173.157 174.900 0.342 0.000 1.450 421 G CA -1.032 44.264 45.100 0.326 0.000 0.837 421 G HN 0.682 nan 8.290 nan 0.000 0.505 422 T N 0.403 115.139 114.554 0.303 0.000 2.881 422 T HA 0.582 4.931 4.350 -0.001 0.000 0.290 422 T C -1.206 173.603 174.700 0.182 0.000 1.000 422 T CA -0.297 61.958 62.100 0.258 0.000 0.978 422 T CB 1.545 70.614 68.868 0.334 0.000 0.997 422 T HN 0.585 nan 8.240 nan 0.000 0.443 423 L N 4.924 126.254 121.223 0.178 0.000 2.485 423 L HA 0.558 4.898 4.340 -0.001 0.000 0.260 423 L C -1.258 175.808 176.870 0.326 0.000 0.998 423 L CA -0.381 54.574 54.840 0.193 0.000 0.883 423 L CB 0.441 42.588 42.059 0.145 0.000 1.196 423 L HN 0.577 nan 8.230 nan 0.000 0.443 424 L N 2.557 123.931 121.223 0.253 0.000 2.400 424 L HA 0.609 4.948 4.340 -0.001 0.000 0.264 424 L C -0.325 176.638 176.870 0.154 0.000 1.061 424 L CA -0.801 54.195 54.840 0.261 0.000 0.799 424 L CB 1.685 43.832 42.059 0.147 0.000 1.240 424 L HN 0.582 nan 8.230 nan 0.000 0.461 425 C N 1.132 120.487 119.300 0.093 0.000 2.364 425 C HA 0.501 4.961 4.460 -0.001 0.000 0.324 425 C C 0.119 175.116 174.990 0.012 0.000 1.234 425 C CA -0.606 58.412 59.018 0.001 0.000 1.417 425 C CB 0.847 28.556 27.740 -0.051 0.000 2.101 425 C HN 0.496 nan 8.230 nan 0.000 0.466 426 V N 7.074 126.951 119.914 -0.062 0.000 2.452 426 V HA 0.079 4.198 4.120 -0.001 0.000 0.286 426 V C 1.449 177.440 176.094 -0.171 0.000 0.995 426 V CA 1.286 63.531 62.300 -0.092 0.000 1.116 426 V CB 0.558 32.327 31.823 -0.091 0.000 0.954 426 V HN 1.057 nan 8.190 nan 0.000 0.473 427 S N 2.290 117.793 115.700 -0.330 0.000 2.535 427 S HA 0.150 4.620 4.470 -0.001 0.000 0.214 427 S C 0.308 174.744 174.600 -0.273 0.000 0.980 427 S CA 0.177 58.015 58.200 -0.603 0.000 0.907 427 S CB -0.028 62.487 63.200 -1.142 0.000 0.790 427 S HN 0.943 nan 8.310 nan 0.000 0.510 428 D N -0.337 119.976 120.400 -0.145 0.000 2.926 428 D HA 0.134 4.774 4.640 -0.001 0.000 0.282 428 D C -1.897 174.397 176.300 -0.010 0.000 1.201 428 D CA -0.641 53.317 54.000 -0.069 0.000 0.735 428 D CB 0.499 41.251 40.800 -0.079 0.000 1.257 428 D HN 0.115 nan 8.370 nan 0.000 0.428 429 K N 0.810 121.223 120.400 0.022 0.000 2.592 429 K HA 0.358 4.677 4.320 -0.001 0.000 0.212 429 K C -2.143 174.525 176.600 0.114 0.000 1.013 429 K CA -1.621 54.725 56.287 0.099 0.000 1.034 429 K CB 2.228 34.780 32.500 0.087 0.000 1.292 429 K HN 0.043 nan 8.250 nan 0.000 0.521 430 P HA -0.184 nan 4.420 nan 0.000 0.216 430 P C 0.751 178.001 177.300 -0.082 0.000 1.150 430 P CA 0.853 63.960 63.100 0.011 0.000 0.843 430 P CB 0.266 32.034 31.700 0.114 0.000 0.787 431 L N -2.461 118.718 121.223 -0.074 0.000 2.599 431 L HA -0.010 4.329 4.340 -0.001 0.000 0.230 431 L C 0.344 176.820 176.870 -0.657 0.000 1.141 431 L CA 1.279 55.879 54.840 -0.400 0.000 0.877 431 L CB -1.578 40.206 42.059 -0.458 0.000 1.009 431 L HN 0.116 nan 8.230 nan 0.000 0.447 432 H N -1.910 117.125 119.070 -0.057 0.000 2.535 432 H HA 0.495 5.050 4.556 -0.001 0.000 0.232 432 H C 1.434 176.734 175.328 -0.046 0.000 1.405 432 H CA 0.004 56.025 56.048 -0.046 0.000 1.224 432 H CB 0.182 29.923 29.762 -0.036 0.000 1.763 432 H HN 0.078 nan 8.280 nan 0.000 0.529 433 G N 0.937 109.734 108.800 -0.005 0.000 2.448 433 G HA2 -0.431 3.529 3.960 -0.001 0.000 0.257 433 G HA3 -0.431 3.529 3.960 -0.001 0.000 0.257 433 G C 0.630 175.523 174.900 -0.012 0.000 0.997 433 G CA 0.915 46.006 45.100 -0.015 0.000 0.635 433 G HN 0.562 nan 8.290 nan 0.000 0.556 434 E N 0.689 120.894 120.200 0.008 0.000 1.998 434 E HA 0.516 4.865 4.350 -0.001 0.000 0.257 434 E C 0.088 176.679 176.600 -0.016 0.000 1.038 434 E CA -0.636 55.764 56.400 -0.002 0.000 0.869 434 E CB -0.193 29.512 29.700 0.007 0.000 1.135 434 E HN 0.404 nan 8.360 nan 0.000 0.430 435 I N 5.011 125.559 120.570 -0.037 0.000 2.347 435 I HA 0.236 4.405 4.170 -0.001 0.000 0.283 435 I C -0.262 175.820 176.117 -0.059 0.000 1.058 435 I CA -0.592 60.674 61.300 -0.056 0.000 1.202 435 I CB 0.884 38.832 38.000 -0.086 0.000 1.386 435 I HN 0.167 nan 8.210 nan 0.000 0.475 436 K N 7.125 127.487 120.400 -0.064 0.000 2.293 436 K HA 0.563 4.883 4.320 -0.001 0.000 0.267 436 K C -0.669 175.861 176.600 -0.117 0.000 1.010 436 K CA -0.623 55.623 56.287 -0.069 0.000 0.875 436 K CB 1.923 34.395 32.500 -0.046 0.000 1.106 436 K HN 0.470 nan 8.250 nan 0.000 0.450 437 L N 4.187 125.346 121.223 -0.107 0.000 2.417 437 L HA 0.242 4.581 4.340 -0.001 0.000 0.268 437 L C -2.073 174.683 176.870 -0.191 0.000 1.158 437 L CA -2.201 52.554 54.840 -0.140 0.000 0.819 437 L CB 0.113 42.119 42.059 -0.089 0.000 1.112 437 L HN 0.279 nan 8.230 nan 0.000 0.458 438 P HA 0.090 nan 4.420 nan 0.000 0.261 438 P C 0.477 177.668 177.300 -0.181 0.000 1.203 438 P CA 0.554 63.379 63.100 -0.458 0.000 0.767 438 P CB 0.585 31.877 31.700 -0.681 0.000 0.785 439 G N 1.805 110.581 108.800 -0.039 0.000 2.155 439 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.135 439 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.135 439 G C -0.229 174.696 174.900 0.043 0.000 1.023 439 G CA -0.583 44.579 45.100 0.104 0.000 0.688 439 G HN 0.507 nan 8.290 nan 0.000 0.499 440 Q N -1.281 118.533 119.800 0.023 0.000 2.587 440 Q HA 0.719 5.058 4.340 -0.001 0.000 0.293 440 Q C 0.721 176.730 176.000 0.016 0.000 1.083 440 Q CA -0.589 55.219 55.803 0.008 0.000 0.792 440 Q CB 1.618 30.348 28.738 -0.013 0.000 1.484 440 Q HN 0.762 nan 8.270 nan 0.000 0.446 441 A N 1.627 124.449 122.820 0.004 0.000 2.510 441 A HA -0.070 4.250 4.320 -0.001 0.000 0.232 441 A C 0.165 177.755 177.584 0.010 0.000 1.715 441 A CA 0.341 52.377 52.037 -0.002 0.000 1.612 441 A CB -1.269 17.727 19.000 -0.008 0.000 0.795 441 A HN 0.426 nan 8.150 nan 0.000 0.637 442 N N 0.783 119.503 118.700 0.033 0.000 2.739 442 N HA 0.087 4.826 4.740 -0.001 0.000 0.266 442 N C 1.115 176.657 175.510 0.053 0.000 1.168 442 N CA -0.201 52.892 53.050 0.072 0.000 1.055 442 N CB -0.154 38.405 38.487 0.121 0.000 1.393 442 N HN 0.568 nan 8.380 nan 0.000 0.514 443 R N 2.372 122.863 120.500 -0.015 0.000 2.223 443 R HA -0.224 4.115 4.340 -0.001 0.000 0.229 443 R C 1.093 177.241 176.300 -0.252 0.000 1.105 443 R CA 2.336 58.310 56.100 -0.210 0.000 0.880 443 R CB -0.712 29.352 30.300 -0.395 0.000 0.853 443 R HN 0.475 nan 8.270 nan 0.000 0.429 444 F N -0.945 119.014 119.950 0.016 0.000 2.451 444 F HA -0.069 4.457 4.527 -0.001 0.000 0.299 444 F C 2.088 177.917 175.800 0.050 0.000 1.101 444 F CA 0.968 58.975 58.000 0.012 0.000 1.436 444 F CB -0.555 38.441 39.000 -0.006 0.000 1.074 444 F HN 0.220 nan 8.300 nan 0.000 0.553 445 Y N 1.379 121.732 120.300 0.089 0.000 2.206 445 Y HA -0.089 4.461 4.550 -0.001 0.000 0.292 445 Y C 2.236 178.157 175.900 0.035 0.000 1.123 445 Y CA 1.226 59.354 58.100 0.046 0.000 1.142 445 Y CB -0.532 37.939 38.460 0.019 0.000 1.006 445 Y HN -0.085 nan 8.280 nan 0.000 0.518 446 E N 0.083 120.180 120.200 -0.172 0.000 2.085 446 E HA -0.181 4.169 4.350 -0.001 0.000 0.194 446 E C 2.439 178.911 176.600 -0.213 0.000 0.994 446 E CA 1.300 57.548 56.400 -0.253 0.000 0.801 446 E CB -1.027 28.598 29.700 -0.125 0.000 0.743 446 E HN 0.603 nan 8.360 nan 0.000 0.453 447 G N 0.802 109.515 108.800 -0.144 0.000 2.462 447 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.220 447 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.220 447 G C 1.633 176.494 174.900 -0.065 0.000 1.121 447 G CA 1.090 46.125 45.100 -0.108 0.000 0.758 447 G HN 0.387 nan 8.290 nan 0.000 0.559 448 A N 0.532 123.316 122.820 -0.060 0.000 1.984 448 A HA 0.279 4.598 4.320 -0.001 0.000 0.214 448 A C 2.254 179.862 177.584 0.041 0.000 1.173 448 A CA 0.493 52.547 52.037 0.029 0.000 0.673 448 A CB -0.159 18.878 19.000 0.063 0.000 0.830 448 A HN 0.305 nan 8.150 nan 0.000 0.453 449 I N -0.037 120.434 120.570 -0.164 0.000 2.141 449 I HA -0.385 3.785 4.170 -0.001 0.000 0.243 449 I C 2.804 178.884 176.117 -0.063 0.000 1.035 449 I CA 1.931 63.091 61.300 -0.233 0.000 1.302 449 I CB -0.479 37.177 38.000 -0.575 0.000 1.006 449 I HN 0.434 nan 8.210 nan 0.000 0.413 450 S N -0.017 115.637 115.700 -0.075 0.000 2.356 450 S HA -0.277 4.192 4.470 -0.001 0.000 0.223 450 S C 2.040 176.652 174.600 0.020 0.000 1.032 450 S CA 2.002 60.180 58.200 -0.037 0.000 1.005 450 S CB -0.290 62.885 63.200 -0.042 0.000 0.867 450 S HN 0.519 nan 8.310 nan 0.000 0.449 451 E N -0.491 119.753 120.200 0.074 0.000 2.110 451 E HA -0.224 4.126 4.350 -0.001 0.000 0.193 451 E C 1.952 178.640 176.600 0.145 0.000 0.988 451 E CA 1.117 57.580 56.400 0.104 0.000 0.804 451 E CB -0.348 29.451 29.700 0.165 0.000 0.745 451 E HN 0.812 nan 8.360 nan 0.000 0.458 452 H N -0.106 119.048 119.070 0.141 0.000 2.253 452 H HA -0.174 4.382 4.556 -0.001 0.000 0.296 452 H C 2.386 177.747 175.328 0.056 0.000 1.074 452 H CA 1.355 57.489 56.048 0.143 0.000 1.263 452 H CB -0.027 29.998 29.762 0.439 0.000 1.363 452 H HN 0.221 nan 8.280 nan 0.000 0.489 453 L N 1.305 122.602 121.223 0.125 0.000 2.137 453 L HA -0.229 4.110 4.340 -0.001 0.000 0.213 453 L C 2.168 178.931 176.870 -0.178 0.000 1.085 453 L CA 1.506 56.317 54.840 -0.049 0.000 0.760 453 L CB -0.596 41.489 42.059 0.044 0.000 0.893 453 L HN 0.388 nan 8.230 nan 0.000 0.434 454 Q N -0.544 119.163 119.800 -0.155 0.000 2.172 454 Q HA -0.046 4.293 4.340 -0.001 0.000 0.200 454 Q C 2.345 178.245 176.000 -0.168 0.000 0.964 454 Q CA 1.726 57.394 55.803 -0.224 0.000 0.855 454 Q CB -0.175 28.469 28.738 -0.157 0.000 0.918 454 Q HN 0.632 nan 8.270 nan 0.000 0.444 455 I N -0.061 120.432 120.570 -0.129 0.000 2.226 455 I HA -0.189 3.981 4.170 -0.001 0.000 0.245 455 I C 2.282 178.326 176.117 -0.120 0.000 1.100 455 I CA 1.161 62.381 61.300 -0.134 0.000 1.374 455 I CB -0.718 37.164 38.000 -0.196 0.000 1.057 455 I HN 0.185 nan 8.210 nan 0.000 0.413 456 G N 1.692 110.406 108.800 -0.144 0.000 2.459 456 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.217 456 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.217 456 G C 1.686 176.511 174.900 -0.125 0.000 1.183 456 G CA 0.844 45.860 45.100 -0.139 0.000 0.776 456 G HN 0.319 nan 8.290 nan 0.000 0.552 457 I N 0.321 120.777 120.570 -0.189 0.000 2.208 457 I HA -0.170 4.000 4.170 -0.001 0.000 0.245 457 I C 2.822 178.880 176.117 -0.098 0.000 1.097 457 I CA 1.417 62.603 61.300 -0.189 0.000 1.363 457 I CB -0.231 37.507 38.000 -0.436 0.000 1.051 457 I HN 0.095 nan 8.210 nan 0.000 0.413 458 R N 1.720 122.162 120.500 -0.096 0.000 2.096 458 R HA -0.104 4.235 4.340 -0.001 0.000 0.235 458 R C 2.204 178.489 176.300 -0.026 0.000 1.127 458 R CA 1.742 57.816 56.100 -0.043 0.000 0.968 458 R CB -0.715 29.559 30.300 -0.044 0.000 0.861 458 R HN 0.353 nan 8.270 nan 0.000 0.440 459 A N 0.579 123.381 122.820 -0.030 0.000 1.908 459 A HA -0.132 4.187 4.320 -0.001 0.000 0.218 459 A C 2.301 179.894 177.584 0.014 0.000 1.181 459 A CA 1.720 53.756 52.037 -0.001 0.000 0.627 459 A CB -0.624 18.378 19.000 0.004 0.000 0.818 459 A HN 0.379 nan 8.150 nan 0.000 0.445 460 I N -0.279 120.294 120.570 0.004 0.000 2.179 460 I HA -0.249 3.921 4.170 -0.001 0.000 0.242 460 I C 2.011 178.069 176.117 -0.097 0.000 1.088 460 I CA 1.587 62.887 61.300 0.000 0.000 1.357 460 I CB -0.596 37.406 38.000 0.003 0.000 1.051 460 I HN 0.271 nan 8.210 nan 0.000 0.409 461 D N 1.061 121.421 120.400 -0.066 0.000 2.106 461 D HA -0.189 4.450 4.640 -0.001 0.000 0.191 461 D C 2.320 178.591 176.300 -0.049 0.000 0.997 461 D CA 1.331 55.292 54.000 -0.065 0.000 0.834 461 D CB -0.471 40.331 40.800 0.004 0.000 0.956 461 D HN 0.255 nan 8.370 nan 0.000 0.448 462 L N 0.188 121.403 121.223 -0.012 0.000 2.013 462 L HA -0.196 4.144 4.340 -0.001 0.000 0.212 462 L C 2.600 179.485 176.870 0.025 0.000 1.073 462 L CA 0.868 55.714 54.840 0.010 0.000 0.753 462 L CB -0.332 41.739 42.059 0.020 0.000 0.890 462 L HN 0.082 nan 8.230 nan 0.000 0.432 463 L N -1.042 120.204 121.223 0.039 0.000 2.109 463 L HA -0.178 4.162 4.340 -0.001 0.000 0.207 463 L C 2.798 179.751 176.870 0.139 0.000 1.086 463 L CA 0.905 55.804 54.840 0.098 0.000 0.760 463 L CB -0.495 41.654 42.059 0.149 0.000 0.910 463 L HN 0.255 nan 8.230 nan 0.000 0.437 464 R N 0.544 121.048 120.500 0.006 0.000 2.081 464 R HA -0.165 4.175 4.340 -0.001 0.000 0.235 464 R C 2.258 178.582 176.300 0.041 0.000 1.131 464 R CA 1.441 57.507 56.100 -0.056 0.000 0.960 464 R CB -0.179 29.804 30.300 -0.529 0.000 0.856 464 R HN 0.330 nan 8.270 nan 0.000 0.436 465 A N 1.002 123.826 122.820 0.006 0.000 2.015 465 A HA -0.111 4.209 4.320 -0.001 0.000 0.219 465 A C 1.748 179.365 177.584 0.054 0.000 1.163 465 A CA 1.054 53.106 52.037 0.024 0.000 0.646 465 A CB -0.280 18.727 19.000 0.010 0.000 0.806 465 A HN 0.357 nan 8.150 nan 0.000 0.448 466 E N -0.538 119.707 120.200 0.074 0.000 2.331 466 E HA -0.002 4.348 4.350 -0.001 0.000 0.199 466 E C 1.601 178.263 176.600 0.103 0.000 1.008 466 E CA 0.696 57.145 56.400 0.083 0.000 0.843 466 E CB -0.424 29.331 29.700 0.093 0.000 0.761 466 E HN 0.688 nan 8.360 nan 0.000 0.507 467 G N 1.734 110.611 108.800 0.129 0.000 2.561 467 G HA2 -0.384 3.575 3.960 -0.001 0.000 0.289 467 G HA3 -0.384 3.575 3.960 -0.001 0.000 0.289 467 G C 0.538 175.546 174.900 0.179 0.000 1.169 467 G CA 0.541 45.724 45.100 0.138 0.000 0.980 467 G HN 0.276 nan 8.290 nan 0.000 0.550 468 D N 0.321 120.815 120.400 0.156 0.000 2.323 468 D HA 0.160 4.800 4.640 -0.001 0.000 0.209 468 D C 2.477 178.892 176.300 0.193 0.000 0.973 468 D CA 0.564 54.685 54.000 0.201 0.000 0.874 468 D CB -0.082 40.800 40.800 0.137 0.000 0.930 468 D HN 0.292 nan 8.370 nan 0.000 0.521 469 R N 0.460 121.036 120.500 0.126 0.000 2.133 469 R HA -0.143 4.197 4.340 -0.001 0.000 0.247 469 R C 1.957 178.319 176.300 0.104 0.000 1.151 469 R CA 0.488 56.643 56.100 0.091 0.000 0.971 469 R CB -0.855 29.484 30.300 0.065 0.000 0.866 469 R HN 0.197 nan 8.270 nan 0.000 0.447 470 L N 0.152 121.457 121.223 0.138 0.000 2.034 470 L HA -0.208 4.131 4.340 -0.001 0.000 0.217 470 L C -0.023 176.838 176.870 -0.015 0.000 1.077 470 L CA 1.898 56.781 54.840 0.071 0.000 0.769 470 L CB -0.691 41.441 42.059 0.121 0.000 0.890 470 L HN 0.246 nan 8.230 nan 0.000 0.435 471 H N -0.312 118.811 119.070 0.088 0.000 2.668 471 H HA 0.494 5.050 4.556 -0.001 0.000 0.303 471 H C 0.498 175.861 175.328 0.059 0.000 1.074 471 H CA 0.166 56.275 56.048 0.102 0.000 1.406 471 H CB 0.579 30.497 29.762 0.261 0.000 1.442 471 H HN 0.414 nan 8.280 nan 0.000 0.482 472 S N 2.202 117.957 115.700 0.092 0.000 2.798 472 S HA 0.445 4.915 4.470 -0.001 0.000 0.312 472 S C 0.831 175.451 174.600 0.033 0.000 1.122 472 S CA -1.165 57.057 58.200 0.037 0.000 0.949 472 S CB 1.787 64.984 63.200 -0.004 0.000 1.235 472 S HN 0.658 nan 8.310 nan 0.000 0.552 473 R N 0.253 120.751 120.500 -0.003 0.000 2.310 473 R HA 0.212 4.551 4.340 -0.001 0.000 0.202 473 R C 1.278 177.561 176.300 -0.028 0.000 0.933 473 R CA 0.002 56.091 56.100 -0.018 0.000 1.054 473 R CB -0.184 30.090 30.300 -0.043 0.000 0.985 473 R HN 0.594 nan 8.270 nan 0.000 0.489 474 K N 0.570 120.958 120.400 -0.019 0.000 2.360 474 K HA -0.106 4.213 4.320 -0.001 0.000 0.201 474 K C 1.082 177.672 176.600 -0.018 0.000 1.046 474 K CA 0.961 57.242 56.287 -0.011 0.000 0.940 474 K CB 0.101 32.598 32.500 -0.005 0.000 0.748 474 K HN 0.257 nan 8.250 nan 0.000 0.465 475 L N 0.066 121.262 121.223 -0.045 0.000 2.858 475 L HA 0.160 4.500 4.340 -0.001 0.000 0.251 475 L C 0.181 176.984 176.870 -0.111 0.000 1.149 475 L CA -0.364 54.407 54.840 -0.115 0.000 0.955 475 L CB 0.337 42.336 42.059 -0.099 0.000 1.289 475 L HN -0.023 nan 8.230 nan 0.000 0.542 476 R N 1.309 121.769 120.500 -0.067 0.000 2.489 476 R HA 0.160 4.500 4.340 -0.001 0.000 0.287 476 R C 0.570 176.815 176.300 -0.091 0.000 1.053 476 R CA 0.143 56.209 56.100 -0.058 0.000 1.036 476 R CB 0.751 31.008 30.300 -0.071 0.000 0.966 476 R HN 0.115 nan 8.270 nan 0.000 0.432 477 T N -1.045 113.485 114.554 -0.040 0.000 2.852 477 T HA 0.218 4.567 4.350 -0.001 0.000 0.281 477 T C 1.032 175.740 174.700 0.014 0.000 0.993 477 T CA -0.628 61.487 62.100 0.024 0.000 0.933 477 T CB 0.380 69.297 68.868 0.082 0.000 1.187 477 T HN 0.352 nan 8.240 nan 0.000 0.559 478 F N 1.619 121.576 119.950 0.012 0.000 2.206 478 F HA 0.086 4.613 4.527 -0.001 0.000 0.298 478 F C 2.032 177.857 175.800 0.042 0.000 1.090 478 F CA 0.851 58.869 58.000 0.030 0.000 1.323 478 F CB -0.634 38.386 39.000 0.033 0.000 1.028 478 F HN 0.602 nan 8.300 nan 0.000 0.492 479 N N -0.097 118.735 118.700 0.220 0.000 2.295 479 N HA 0.004 4.743 4.740 -0.001 0.000 0.221 479 N C -0.140 175.404 175.510 0.057 0.000 1.129 479 N CA -0.075 53.061 53.050 0.143 0.000 0.836 479 N CB -0.655 37.894 38.487 0.104 0.000 1.040 479 N HN -0.005 nan 8.380 nan 0.000 0.494 480 E N 2.081 122.297 120.200 0.028 0.000 2.694 480 E HA 0.035 4.384 4.350 -0.001 0.000 0.250 480 E C -2.108 174.424 176.600 -0.112 0.000 0.963 480 E CA -1.204 55.177 56.400 -0.031 0.000 0.949 480 E CB 0.134 29.823 29.700 -0.018 0.000 0.911 480 E HN 0.273 nan 8.360 nan 0.000 0.500 481 P HA -0.014 nan 4.420 nan 0.000 0.268 481 P C -2.159 174.951 177.300 -0.317 0.000 1.208 481 P CA -0.811 62.096 63.100 -0.322 0.000 0.777 481 P CB 0.360 31.711 31.700 -0.582 0.000 0.875 482 P HA -0.088 nan 4.420 nan 0.000 0.215 482 P C 0.189 177.408 177.300 -0.136 0.000 1.157 482 P CA 1.168 63.933 63.100 -0.559 0.000 0.863 482 P CB -0.104 31.004 31.700 -0.987 0.000 0.787 483 F N 0.367 120.166 119.950 -0.252 0.000 2.563 483 F HA 0.107 4.633 4.527 -0.001 0.000 0.363 483 F C 1.694 177.534 175.800 0.067 0.000 1.123 483 F CA -0.981 56.950 58.000 -0.115 0.000 1.307 483 F CB -0.740 38.230 39.000 -0.050 0.000 1.115 483 F HN -0.154 nan 8.300 nan 0.000 0.592 484 R N 0.000 120.624 120.500 0.207 0.000 2.786 484 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 484 R CA 0.000 56.150 56.100 0.084 0.000 0.921 484 R CB 0.000 29.927 30.300 -0.622 0.000 0.687 484 R HN 0.000 nan 8.270 nan 0.000 0.535