REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1t8r_1_C DATA FIRST_RESID 8 DATA SEQUENCE LTPAQALDKL DALYEQSVVA LRNAIGNYIT SGELPDENAR KQGLFVYPSL DATA SEQUENCE TVTWDGSTTN PPKTRAFGRF THAGSYTTTI TRPTLFRSYL NEQLTLLYQD DATA SEQUENCE YGAHISVQPS QHEIPYPYVI DGSELTLDRS XSAGLTRYFP TTELAQXXXX DATA SEQUENCE XXXXXXXXXX FSPLSHFDAR RVDFSLARLR HYTGTPVEHF QPFVLFTNYT DATA SEQUENCE RYVDEFVRWG CSQILDPDSP YIALSCAGGN WITAETEAPE EAISDLAWKK DATA SEQUENCE HQXPAWHLIT ADGQGITLVN IGVGPSNAKT ICDHLAVLRP DVWLXIGHCG DATA SEQUENCE GLRESQAIGD YVLAHAYLRD DHVLDAVLPP DIPIPSIAEV QRALYDATKL DATA SEQUENCE VSGRPGEEVK QRLRTGTVVT TDDRNWELRY SASALRFNLS RAVAIDXESA DATA SEQUENCE TIAAQGYRFR VPYGTLLCVS DKPLHGEIKL PGQANRFYEG AISEHLQIGI DATA SEQUENCE RAIDLLRAEG DRLHSRKLRT FNEPPFR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.832 176.870 -0.064 0.000 1.165 8 L CA 0.000 54.853 54.840 0.021 0.000 0.813 8 L CB 0.000 42.036 42.059 -0.038 0.000 0.961 9 T N 1.372 115.831 114.554 -0.159 0.000 2.912 9 T HA 0.630 4.980 4.350 0.000 0.000 0.280 9 T C -2.197 172.279 174.700 -0.373 0.000 0.989 9 T CA -1.570 60.244 62.100 -0.476 0.000 0.995 9 T CB 1.532 70.195 68.868 -0.342 0.000 1.077 9 T HN 0.465 nan 8.240 nan 0.000 0.531 10 P HA -0.133 nan 4.420 nan 0.000 0.214 10 P C 1.751 178.970 177.300 -0.136 0.000 1.169 10 P CA 2.069 65.023 63.100 -0.244 0.000 0.908 10 P CB -0.392 31.172 31.700 -0.226 0.000 0.791 11 A N -0.669 122.079 122.820 -0.119 0.000 1.940 11 A HA -0.292 4.028 4.320 0.000 0.000 0.219 11 A C 2.220 179.777 177.584 -0.045 0.000 1.176 11 A CA 1.796 53.796 52.037 -0.062 0.000 0.631 11 A CB -1.306 17.666 19.000 -0.046 0.000 0.814 11 A HN 0.259 nan 8.150 nan 0.000 0.446 12 Q N -0.757 119.005 119.800 -0.062 0.000 2.046 12 Q HA -0.067 4.273 4.340 0.000 0.000 0.200 12 Q C 2.497 178.484 176.000 -0.022 0.000 0.975 12 Q CA 1.275 57.057 55.803 -0.034 0.000 0.836 12 Q CB -0.390 28.326 28.738 -0.036 0.000 0.896 12 Q HN 0.675 nan 8.270 nan 0.000 0.428 13 A N 1.230 124.025 122.820 -0.040 0.000 1.902 13 A HA -0.171 4.149 4.320 0.000 0.000 0.217 13 A C 2.128 179.719 177.584 0.011 0.000 1.181 13 A CA 1.161 53.188 52.037 -0.016 0.000 0.623 13 A CB -0.773 18.209 19.000 -0.029 0.000 0.818 13 A HN 0.272 nan 8.150 nan 0.000 0.443 14 L N -0.465 120.760 121.223 0.003 0.000 2.042 14 L HA -0.219 4.121 4.340 0.000 0.000 0.210 14 L C 2.161 179.054 176.870 0.038 0.000 1.076 14 L CA 1.597 56.451 54.840 0.024 0.000 0.749 14 L CB -0.762 41.304 42.059 0.011 0.000 0.893 14 L HN 0.339 nan 8.230 nan 0.000 0.432 15 D N 0.007 120.423 120.400 0.026 0.000 2.117 15 D HA -0.201 4.439 4.640 0.000 0.000 0.197 15 D C 2.118 178.447 176.300 0.048 0.000 0.987 15 D CA 1.207 55.228 54.000 0.035 0.000 0.829 15 D CB -0.052 40.762 40.800 0.023 0.000 0.961 15 D HN 0.240 nan 8.370 nan 0.000 0.460 16 K N 0.363 120.789 120.400 0.043 0.000 2.155 16 K HA -0.024 4.296 4.320 0.000 0.000 0.203 16 K C 2.254 178.902 176.600 0.079 0.000 1.052 16 K CA 0.312 56.632 56.287 0.054 0.000 0.948 16 K CB 0.027 32.552 32.500 0.041 0.000 0.728 16 K HN 0.075 nan 8.250 nan 0.000 0.448 17 L N 0.795 122.069 121.223 0.084 0.000 2.027 17 L HA -0.208 4.132 4.340 0.000 0.000 0.206 17 L C 2.187 179.153 176.870 0.159 0.000 1.074 17 L CA 1.230 56.139 54.840 0.116 0.000 0.745 17 L CB -0.473 41.644 42.059 0.096 0.000 0.898 17 L HN 0.243 nan 8.230 nan 0.000 0.433 18 D N 0.089 120.569 120.400 0.134 0.000 2.116 18 D HA -0.222 4.418 4.640 0.000 0.000 0.193 18 D C 2.128 178.528 176.300 0.166 0.000 0.998 18 D CA 1.724 55.821 54.000 0.162 0.000 0.836 18 D CB 0.107 40.974 40.800 0.110 0.000 0.951 18 D HN 0.341 nan 8.370 nan 0.000 0.449 19 A N 0.917 123.806 122.820 0.116 0.000 1.851 19 A HA -0.167 4.153 4.320 0.000 0.000 0.216 19 A C 2.524 180.169 177.584 0.102 0.000 1.195 19 A CA 1.160 53.252 52.037 0.091 0.000 0.622 19 A CB -0.964 18.076 19.000 0.067 0.000 0.831 19 A HN 0.237 nan 8.150 nan 0.000 0.444 20 L N -2.186 119.110 121.223 0.122 0.000 2.083 20 L HA -0.201 4.139 4.340 0.000 0.000 0.209 20 L C 2.606 179.575 176.870 0.165 0.000 1.083 20 L CA 1.766 56.683 54.840 0.128 0.000 0.752 20 L CB -0.611 41.530 42.059 0.135 0.000 0.899 20 L HN 0.604 nan 8.230 nan 0.000 0.433 21 Y N 1.154 121.508 120.300 0.090 0.000 2.070 21 Y HA -0.260 4.290 4.550 0.000 0.000 0.279 21 Y C 2.671 178.614 175.900 0.071 0.000 1.134 21 Y CA 1.630 59.789 58.100 0.098 0.000 1.113 21 Y CB -0.244 38.290 38.460 0.122 0.000 0.981 21 Y HN 0.106 nan 8.280 nan 0.000 0.487 22 E N 0.405 120.592 120.200 -0.023 0.000 2.070 22 E HA -0.346 4.004 4.350 0.000 0.000 0.197 22 E C 2.187 178.722 176.600 -0.107 0.000 1.004 22 E CA 1.775 58.105 56.400 -0.117 0.000 0.805 22 E CB -0.649 29.059 29.700 0.014 0.000 0.744 22 E HN 0.711 nan 8.360 nan 0.000 0.451 23 Q N 0.529 120.311 119.800 -0.029 0.000 2.061 23 Q HA -0.154 4.186 4.340 0.000 0.000 0.204 23 Q C 2.272 178.267 176.000 -0.008 0.000 0.984 23 Q CA 2.069 57.870 55.803 -0.004 0.000 0.846 23 Q CB -0.009 28.745 28.738 0.027 0.000 0.902 23 Q HN 0.076 nan 8.270 nan 0.000 0.421 24 S N -0.205 115.481 115.700 -0.024 0.000 2.355 24 S HA -0.138 4.332 4.470 0.000 0.000 0.222 24 S C 1.893 176.464 174.600 -0.049 0.000 1.031 24 S CA 1.136 59.344 58.200 0.014 0.000 0.993 24 S CB -0.376 62.832 63.200 0.012 0.000 0.859 24 S HN 0.529 nan 8.310 nan 0.000 0.453 25 V N 1.379 121.154 119.914 -0.231 0.000 2.407 25 V HA -0.083 4.037 4.120 0.000 0.000 0.248 25 V C 1.909 177.924 176.094 -0.132 0.000 1.055 25 V CA 1.731 63.884 62.300 -0.245 0.000 1.049 25 V CB -0.572 30.998 31.823 -0.421 0.000 0.662 25 V HN 0.348 nan 8.190 nan 0.000 0.455 26 V N 0.929 120.786 119.914 -0.095 0.000 2.427 26 V HA -0.123 3.997 4.120 0.000 0.000 0.248 26 V C 3.043 179.141 176.094 0.008 0.000 1.051 26 V CA 2.067 64.341 62.300 -0.042 0.000 1.048 26 V CB -1.235 30.573 31.823 -0.025 0.000 0.666 26 V HN 0.697 nan 8.190 nan 0.000 0.456 27 A N -0.663 122.194 122.820 0.063 0.000 1.902 27 A HA -0.146 4.174 4.320 0.000 0.000 0.217 27 A C 2.264 179.983 177.584 0.226 0.000 1.181 27 A CA 1.695 53.844 52.037 0.186 0.000 0.623 27 A CB -0.476 18.682 19.000 0.264 0.000 0.818 27 A HN 0.467 nan 8.150 nan 0.000 0.443 28 L N -1.083 120.149 121.223 0.015 0.000 2.056 28 L HA -0.154 4.186 4.340 0.000 0.000 0.207 28 L C 2.867 179.585 176.870 -0.253 0.000 1.078 28 L CA 1.230 55.811 54.840 -0.432 0.000 0.749 28 L CB -0.317 41.462 42.059 -0.466 0.000 0.901 28 L HN 0.402 nan 8.230 nan 0.000 0.433 29 R N -0.344 120.073 120.500 -0.139 0.000 2.083 29 R HA -0.198 4.142 4.340 0.000 0.000 0.237 29 R C 1.988 178.243 176.300 -0.075 0.000 1.137 29 R CA 1.885 57.917 56.100 -0.113 0.000 0.951 29 R CB -0.382 29.873 30.300 -0.076 0.000 0.851 29 R HN 0.394 nan 8.270 nan 0.000 0.434 30 N N 0.597 119.288 118.700 -0.015 0.000 2.025 30 N HA -0.182 4.558 4.740 0.000 0.000 0.194 30 N C 1.694 177.238 175.510 0.058 0.000 1.044 30 N CA 1.822 54.889 53.050 0.027 0.000 0.851 30 N CB -0.523 38.002 38.487 0.064 0.000 1.036 30 N HN 0.240 nan 8.380 nan 0.000 0.422 31 A N 0.819 123.714 122.820 0.125 0.000 1.927 31 A HA -0.174 4.146 4.320 0.000 0.000 0.220 31 A C 2.273 179.953 177.584 0.160 0.000 1.185 31 A CA 1.399 53.591 52.037 0.258 0.000 0.639 31 A CB -0.921 18.373 19.000 0.490 0.000 0.820 31 A HN 0.316 nan 8.150 nan 0.000 0.451 32 I N -0.631 119.848 120.570 -0.152 0.000 2.252 32 I HA -0.181 3.989 4.170 0.000 0.000 0.245 32 I C 2.706 178.745 176.117 -0.130 0.000 1.102 32 I CA 1.029 62.092 61.300 -0.395 0.000 1.385 32 I CB -0.704 37.001 38.000 -0.492 0.000 1.064 32 I HN 0.410 nan 8.210 nan 0.000 0.414 33 G N 1.187 109.944 108.800 -0.071 0.000 2.421 33 G HA2 -0.247 3.713 3.960 0.000 0.000 0.216 33 G HA3 -0.247 3.713 3.960 0.000 0.000 0.216 33 G C 1.425 176.327 174.900 0.003 0.000 1.171 33 G CA 0.738 45.816 45.100 -0.036 0.000 0.775 33 G HN 0.303 nan 8.290 nan 0.000 0.543 34 N N -0.070 118.660 118.700 0.050 0.000 2.104 34 N HA -0.150 4.590 4.740 0.000 0.000 0.190 34 N C 1.880 177.441 175.510 0.085 0.000 1.024 34 N CA 1.301 54.392 53.050 0.068 0.000 0.853 34 N CB -0.631 37.918 38.487 0.102 0.000 1.008 34 N HN 0.458 nan 8.380 nan 0.000 0.424 35 Y N 1.705 122.041 120.300 0.060 0.000 2.207 35 Y HA -0.066 4.484 4.550 0.000 0.000 0.287 35 Y C 2.178 178.085 175.900 0.012 0.000 1.156 35 Y CA 1.249 59.399 58.100 0.084 0.000 1.182 35 Y CB -0.334 38.258 38.460 0.219 0.000 0.979 35 Y HN -0.012 nan 8.280 nan 0.000 0.521 36 I N -0.530 119.982 120.570 -0.097 0.000 2.286 36 I HA -0.265 3.905 4.170 0.000 0.000 0.245 36 I C 2.459 178.482 176.117 -0.156 0.000 1.104 36 I CA 1.790 62.992 61.300 -0.164 0.000 1.397 36 I CB -0.765 37.187 38.000 -0.079 0.000 1.072 36 I HN 0.347 nan 8.210 nan 0.000 0.417 37 T N -2.169 112.325 114.554 -0.099 0.000 2.896 37 T HA -0.056 4.294 4.350 0.000 0.000 0.263 37 T C 1.781 176.428 174.700 -0.089 0.000 1.050 37 T CA 1.371 63.423 62.100 -0.079 0.000 1.140 37 T CB -0.206 68.634 68.868 -0.047 0.000 0.877 37 T HN 0.440 nan 8.240 nan 0.000 0.457 38 S N -0.150 115.492 115.700 -0.097 0.000 3.039 38 S HA 0.593 5.063 4.470 0.000 0.000 0.251 38 S C 1.771 176.290 174.600 -0.135 0.000 1.064 38 S CA 0.422 58.568 58.200 -0.089 0.000 0.822 38 S CB 0.215 63.386 63.200 -0.047 0.000 0.802 38 S HN 1.237 nan 8.310 nan 0.000 0.519 39 G N 1.203 109.903 108.800 -0.166 0.000 2.200 39 G HA2 -0.102 3.858 3.960 0.000 0.000 0.145 39 G HA3 -0.102 3.858 3.960 0.000 0.000 0.145 39 G C -0.330 174.572 174.900 0.002 0.000 1.021 39 G CA -0.086 44.882 45.100 -0.221 0.000 0.720 39 G HN 0.634 nan 8.290 nan 0.000 0.494 40 E N 0.608 120.837 120.200 0.048 0.000 2.376 40 E HA 0.452 4.802 4.350 0.000 0.000 0.266 40 E C -0.266 176.436 176.600 0.170 0.000 1.009 40 E CA -0.360 56.089 56.400 0.082 0.000 0.902 40 E CB 0.383 30.120 29.700 0.062 0.000 0.972 40 E HN 0.110 nan 8.360 nan 0.000 0.439 41 L N 5.909 127.160 121.223 0.047 0.000 2.331 41 L HA 0.460 4.800 4.340 0.000 0.000 0.275 41 L C -2.074 174.773 176.870 -0.038 0.000 1.022 41 L CA -1.986 52.821 54.840 -0.055 0.000 0.812 41 L CB 0.936 42.836 42.059 -0.266 0.000 1.257 41 L HN 0.594 nan 8.230 nan 0.000 0.435 42 P HA 0.188 nan 4.420 nan 0.000 0.274 42 P C -1.369 175.888 177.300 -0.071 0.000 1.237 42 P CA -0.555 62.550 63.100 0.008 0.000 0.793 42 P CB 0.344 32.117 31.700 0.121 0.000 0.977 43 D N 1.748 122.105 120.400 -0.073 0.000 2.317 43 D HA -0.008 4.632 4.640 0.000 0.000 0.252 43 D C 0.540 176.778 176.300 -0.103 0.000 1.174 43 D CA -0.316 53.636 54.000 -0.080 0.000 0.866 43 D CB 0.917 41.679 40.800 -0.063 0.000 1.127 43 D HN 0.218 nan 8.370 nan 0.000 0.467 44 E N 2.391 122.539 120.200 -0.087 0.000 2.339 44 E HA -0.245 4.105 4.350 0.000 0.000 0.201 44 E C 1.261 177.809 176.600 -0.086 0.000 1.015 44 E CA 0.817 57.167 56.400 -0.083 0.000 0.841 44 E CB -0.172 29.496 29.700 -0.053 0.000 0.754 44 E HN 0.647 nan 8.360 nan 0.000 0.508 45 N N 0.618 119.270 118.700 -0.080 0.000 2.135 45 N HA -0.084 4.656 4.740 0.000 0.000 0.186 45 N C 1.662 177.116 175.510 -0.093 0.000 1.027 45 N CA 1.607 54.614 53.050 -0.072 0.000 0.849 45 N CB -0.139 38.314 38.487 -0.056 0.000 1.002 45 N HN 0.110 nan 8.380 nan 0.000 0.425 46 A N 0.540 123.288 122.820 -0.119 0.000 1.969 46 A HA -0.060 4.260 4.320 0.000 0.000 0.218 46 A C 2.190 179.644 177.584 -0.216 0.000 1.169 46 A CA 1.020 52.969 52.037 -0.148 0.000 0.635 46 A CB -0.421 18.486 19.000 -0.155 0.000 0.810 46 A HN 0.327 nan 8.150 nan 0.000 0.445 47 R N -0.305 120.033 120.500 -0.271 0.000 2.066 47 R HA -0.067 4.273 4.340 0.000 0.000 0.232 47 R C 1.884 178.086 176.300 -0.164 0.000 1.131 47 R CA 1.284 57.192 56.100 -0.320 0.000 0.955 47 R CB -0.248 29.876 30.300 -0.292 0.000 0.851 47 R HN 0.230 nan 8.270 nan 0.000 0.432 48 K N 0.670 121.003 120.400 -0.112 0.000 2.286 48 K HA -0.198 4.122 4.320 0.000 0.000 0.203 48 K C 1.893 178.454 176.600 -0.064 0.000 1.045 48 K CA 1.206 57.451 56.287 -0.070 0.000 0.935 48 K CB -0.043 32.424 32.500 -0.056 0.000 0.737 48 K HN 0.103 nan 8.250 nan 0.000 0.460 49 Q N -0.294 119.458 119.800 -0.079 0.000 2.432 49 Q HA 0.040 4.380 4.340 0.000 0.000 0.205 49 Q C 0.338 176.307 176.000 -0.052 0.000 0.945 49 Q CA 0.838 56.605 55.803 -0.060 0.000 0.924 49 Q CB 0.421 29.121 28.738 -0.063 0.000 1.016 49 Q HN 0.424 nan 8.270 nan 0.000 0.503 50 G N -0.124 108.635 108.800 -0.069 0.000 2.226 50 G HA2 -0.200 3.760 3.960 0.000 0.000 0.176 50 G HA3 -0.200 3.760 3.960 0.000 0.000 0.176 50 G C 0.349 175.217 174.900 -0.053 0.000 1.042 50 G CA 0.234 45.313 45.100 -0.035 0.000 0.732 50 G HN 0.331 nan 8.290 nan 0.000 0.494 51 L N -0.768 120.352 121.223 -0.172 0.000 1.976 51 L HA 0.171 4.511 4.340 0.000 0.000 0.209 51 L C 1.970 178.827 176.870 -0.023 0.000 1.071 51 L CA 1.763 56.455 54.840 -0.247 0.000 0.746 51 L CB -0.118 41.539 42.059 -0.669 0.000 0.890 51 L HN 0.439 nan 8.230 nan 0.000 0.432 52 F N -0.795 119.163 119.950 0.013 0.000 2.916 52 F HA 0.220 4.747 4.527 0.000 0.000 0.294 52 F C 0.128 175.915 175.800 -0.021 0.000 1.189 52 F CA -0.802 57.197 58.000 -0.002 0.000 1.369 52 F CB 0.435 39.457 39.000 0.036 0.000 0.961 52 F HN -0.198 nan 8.300 nan 0.000 0.508 53 V N 0.350 120.353 119.914 0.148 0.000 2.532 53 V HA 0.224 4.344 4.120 0.000 0.000 0.295 53 V C -0.082 176.111 176.094 0.165 0.000 1.041 53 V CA -0.967 61.417 62.300 0.141 0.000 0.926 53 V CB 1.430 33.328 31.823 0.125 0.000 0.992 53 V HN 0.138 nan 8.190 nan 0.000 0.457 54 Y N 5.098 125.535 120.300 0.228 0.000 2.379 54 Y HA 0.228 4.778 4.550 0.000 0.000 0.337 54 Y C -1.802 174.214 175.900 0.193 0.000 1.238 54 Y CA -1.352 56.898 58.100 0.250 0.000 1.405 54 Y CB 0.324 38.921 38.460 0.228 0.000 1.310 54 Y HN 0.477 nan 8.280 nan 0.000 0.569 55 P HA 0.074 nan 4.420 nan 0.000 0.272 55 P C -1.001 176.411 177.300 0.187 0.000 1.240 55 P CA -0.357 62.882 63.100 0.232 0.000 0.791 55 P CB 0.914 32.741 31.700 0.212 0.000 0.978 56 S N 0.954 116.730 115.700 0.126 0.000 2.532 56 S HA 0.612 5.082 4.470 0.000 0.000 0.299 56 S C -1.375 173.260 174.600 0.059 0.000 1.105 56 S CA -0.614 57.641 58.200 0.090 0.000 1.018 56 S CB 0.003 63.252 63.200 0.082 0.000 1.021 56 S HN 0.285 nan 8.310 nan 0.000 0.483 57 L N 4.936 126.181 121.223 0.037 0.000 2.313 57 L HA 0.733 5.073 4.340 0.000 0.000 0.283 57 L C -0.692 176.182 176.870 0.006 0.000 1.013 57 L CA 0.344 55.199 54.840 0.025 0.000 0.816 57 L CB 1.662 43.741 42.059 0.033 0.000 1.236 57 L HN 0.695 nan 8.230 nan 0.000 0.419 58 T N 4.415 118.979 114.554 0.016 0.000 2.841 58 T HA 0.641 4.991 4.350 0.000 0.000 0.285 58 T C -0.936 173.799 174.700 0.058 0.000 0.991 58 T CA -0.452 61.670 62.100 0.036 0.000 0.966 58 T CB 1.633 70.523 68.868 0.037 0.000 0.962 58 T HN 0.310 nan 8.240 nan 0.000 0.438 59 V N 3.545 123.537 119.914 0.129 0.000 2.487 59 V HA 0.600 4.720 4.120 0.000 0.000 0.298 59 V C 0.012 176.287 176.094 0.301 0.000 1.028 59 V CA -0.617 61.803 62.300 0.200 0.000 0.860 59 V CB 1.984 33.938 31.823 0.219 0.000 0.991 59 V HN 1.012 nan 8.190 nan 0.000 0.427 60 T N 3.838 118.559 114.554 0.278 0.000 2.885 60 T HA 0.544 4.894 4.350 0.000 0.000 0.285 60 T C -1.438 173.404 174.700 0.237 0.000 1.019 60 T CA -0.409 61.850 62.100 0.264 0.000 1.010 60 T CB 1.709 70.725 68.868 0.246 0.000 1.022 60 T HN 0.668 nan 8.240 nan 0.000 0.466 61 W N 4.018 125.236 121.300 -0.138 0.000 2.715 61 W HA 0.350 5.010 4.660 0.000 0.000 0.331 61 W C 0.628 177.072 176.519 -0.123 0.000 1.031 61 W CA -1.503 55.678 57.345 -0.273 0.000 1.237 61 W CB 1.185 30.116 29.460 -0.881 0.000 1.378 61 W HN 0.798 nan 8.180 nan 0.000 0.454 62 D N 2.478 122.642 120.400 -0.393 0.000 2.218 62 D HA -0.039 4.601 4.640 0.000 0.000 0.204 62 D C 1.452 177.325 176.300 -0.712 0.000 0.976 62 D CA 1.525 55.268 54.000 -0.427 0.000 0.853 62 D CB -0.154 40.462 40.800 -0.306 0.000 0.939 62 D HN 0.893 nan 8.370 nan 0.000 0.481 63 G N 0.403 108.231 108.800 -1.620 0.000 2.163 63 G HA2 -0.202 3.758 3.960 0.000 0.000 0.213 63 G HA3 -0.202 3.758 3.960 0.000 0.000 0.213 63 G C 0.122 174.353 174.900 -1.115 0.000 0.991 63 G CA 0.260 44.321 45.100 -1.730 0.000 0.653 63 G HN 0.838 nan 8.290 nan 0.000 0.518 64 S N -0.353 114.860 115.700 -0.811 0.000 2.707 64 S HA 0.830 5.300 4.470 0.000 0.000 0.303 64 S C -0.635 173.944 174.600 -0.035 0.000 1.132 64 S CA 0.088 58.123 58.200 -0.274 0.000 1.046 64 S CB 2.765 65.848 63.200 -0.195 0.000 1.004 64 S HN 0.734 nan 8.310 nan 0.000 0.483 65 T N 1.964 116.591 114.554 0.120 0.000 2.923 65 T HA 0.484 4.834 4.350 0.000 0.000 0.311 65 T C 1.432 176.172 174.700 0.067 0.000 1.183 65 T CA -0.291 61.895 62.100 0.144 0.000 1.020 65 T CB 1.705 70.723 68.868 0.249 0.000 1.165 65 T HN 0.809 nan 8.240 nan 0.000 0.482 66 T N 0.983 115.551 114.554 0.022 0.000 2.380 66 T HA -0.192 4.158 4.350 0.000 0.000 0.239 66 T C 0.730 175.431 174.700 0.002 0.000 1.367 66 T CA 1.573 63.674 62.100 0.003 0.000 1.235 66 T CB -0.594 68.266 68.868 -0.014 0.000 0.864 66 T HN 0.767 nan 8.240 nan 0.000 0.396 67 N N 2.128 120.813 118.700 -0.026 0.000 2.746 67 N HA 0.394 5.134 4.740 0.000 0.000 0.250 67 N C -3.554 171.907 175.510 -0.081 0.000 1.146 67 N CA -1.652 51.379 53.050 -0.031 0.000 0.828 67 N CB 1.130 39.598 38.487 -0.032 0.000 1.158 67 N HN 0.254 nan 8.380 nan 0.000 0.519 68 P HA 0.228 nan 4.420 nan 0.000 0.268 68 P C -2.445 174.770 177.300 -0.142 0.000 1.204 68 P CA -0.560 62.408 63.100 -0.220 0.000 0.768 68 P CB -0.017 31.660 31.700 -0.039 0.000 0.842 69 P HA -0.023 nan 4.420 nan 0.000 0.257 69 P C 0.438 177.712 177.300 -0.043 0.000 1.189 69 P CA 0.506 63.545 63.100 -0.102 0.000 0.780 69 P CB 0.231 31.866 31.700 -0.108 0.000 0.772 70 K N 1.526 121.902 120.400 -0.040 0.000 2.358 70 K HA 0.127 4.447 4.320 0.000 0.000 0.197 70 K C 0.880 177.454 176.600 -0.043 0.000 1.025 70 K CA 0.514 56.787 56.287 -0.022 0.000 1.104 70 K CB 0.391 32.887 32.500 -0.007 0.000 0.855 70 K HN 0.318 nan 8.250 nan 0.000 0.531 71 T N -0.094 114.421 114.554 -0.065 0.000 2.969 71 T HA 0.094 4.444 4.350 0.000 0.000 0.250 71 T C 0.782 175.414 174.700 -0.113 0.000 1.021 71 T CA -0.244 61.811 62.100 -0.075 0.000 1.003 71 T CB 0.712 69.540 68.868 -0.066 0.000 1.040 71 T HN 0.095 nan 8.240 nan 0.000 0.492 72 R N 1.475 121.881 120.500 -0.157 0.000 2.570 72 R HA 0.314 4.654 4.340 0.000 0.000 0.277 72 R C 1.408 177.549 176.300 -0.265 0.000 1.039 72 R CA 0.238 56.175 56.100 -0.272 0.000 1.065 72 R CB 0.315 30.409 30.300 -0.344 0.000 0.964 72 R HN 0.213 nan 8.270 nan 0.000 0.428 73 A N 5.287 127.925 122.820 -0.303 0.000 1.969 73 A HA -0.012 4.308 4.320 0.000 0.000 0.218 73 A C 0.308 177.869 177.584 -0.039 0.000 1.169 73 A CA 1.052 53.019 52.037 -0.116 0.000 0.635 73 A CB -0.329 18.703 19.000 0.054 0.000 0.810 73 A HN 0.687 nan 8.150 nan 0.000 0.445 74 F N -4.953 114.966 119.950 -0.051 0.000 2.790 74 F HA 0.657 5.184 4.527 0.000 0.000 0.337 74 F C 0.886 176.597 175.800 -0.149 0.000 1.163 74 F CA -1.316 56.633 58.000 -0.085 0.000 0.997 74 F CB 0.370 39.337 39.000 -0.055 0.000 1.437 74 F HN 0.419 nan 8.300 nan 0.000 0.512 75 G N 0.994 109.873 108.800 0.132 0.000 2.323 75 G HA2 -0.248 3.712 3.960 0.000 0.000 0.292 75 G HA3 -0.248 3.712 3.960 0.000 0.000 0.292 75 G C -0.150 174.556 174.900 -0.323 0.000 1.040 75 G CA 0.531 45.571 45.100 -0.099 0.000 0.942 75 G HN 0.882 nan 8.290 nan 0.000 0.506 76 R N -1.487 118.751 120.500 -0.437 0.000 2.888 76 R HA 0.775 5.115 4.340 0.000 0.000 0.266 76 R C -1.077 174.718 176.300 -0.841 0.000 1.020 76 R CA -0.961 54.849 56.100 -0.483 0.000 0.963 76 R CB 0.954 31.138 30.300 -0.193 0.000 1.197 76 R HN 0.015 nan 8.270 nan 0.000 0.481 77 F N -0.272 119.249 119.950 -0.715 0.000 2.495 77 F HA 0.330 4.857 4.527 0.000 0.000 0.327 77 F C 1.188 176.810 175.800 -0.297 0.000 1.103 77 F CA -0.359 57.207 58.000 -0.723 0.000 0.949 77 F CB 2.467 40.721 39.000 -1.243 0.000 1.142 77 F HN 0.504 nan 8.300 nan 0.000 0.457 78 T N 0.370 114.934 114.554 0.017 0.000 3.009 78 T HA 0.021 4.371 4.350 0.000 0.000 0.258 78 T C -0.324 174.542 174.700 0.277 0.000 1.063 78 T CA 1.077 63.246 62.100 0.114 0.000 1.139 78 T CB -0.233 68.713 68.868 0.131 0.000 0.890 78 T HN 0.725 nan 8.240 nan 0.000 0.471 79 H N -1.320 118.014 119.070 0.440 0.000 2.933 79 H HA 0.779 5.335 4.556 0.000 0.000 0.310 79 H C -0.982 174.678 175.328 0.553 0.000 1.351 79 H CA -1.232 55.070 56.048 0.423 0.000 1.137 79 H CB 0.602 30.516 29.762 0.253 0.000 1.853 79 H HN 0.005 nan 8.280 nan 0.000 0.539 80 A N 0.047 123.188 122.820 0.536 0.000 2.316 80 A HA 0.809 5.129 4.320 0.000 0.000 0.284 80 A C 0.693 178.495 177.584 0.363 0.000 1.115 80 A CA 0.279 52.504 52.037 0.313 0.000 0.812 80 A CB -0.179 18.759 19.000 -0.103 0.000 1.064 80 A HN 1.676 nan 8.150 nan 0.000 0.489 81 G N -0.497 108.452 108.800 0.249 0.000 2.350 81 G HA2 0.414 4.374 3.960 0.000 0.000 0.282 81 G HA3 0.414 4.374 3.960 0.000 0.000 0.282 81 G C -0.808 174.164 174.900 0.121 0.000 1.314 81 G CA -0.185 45.005 45.100 0.150 0.000 0.915 81 G HN 1.124 nan 8.290 nan 0.000 0.499 82 S N -0.366 115.337 115.700 0.004 0.000 2.451 82 S HA 0.739 5.209 4.470 0.000 0.000 0.301 82 S C -1.486 173.052 174.600 -0.103 0.000 1.116 82 S CA -0.276 57.958 58.200 0.055 0.000 1.093 82 S CB 1.017 64.241 63.200 0.041 0.000 1.017 82 S HN 0.469 nan 8.310 nan 0.000 0.482 83 Y N 0.997 121.359 120.300 0.103 0.000 2.331 83 Y HA 0.596 5.146 4.550 0.000 0.000 0.334 83 Y C 0.653 176.541 175.900 -0.019 0.000 0.960 83 Y CA -0.632 57.499 58.100 0.053 0.000 1.130 83 Y CB 1.875 40.363 38.460 0.047 0.000 1.164 83 Y HN 0.537 nan 8.280 nan 0.000 0.458 84 T N 1.160 115.762 114.554 0.079 0.000 2.907 84 T HA 0.802 5.152 4.350 0.000 0.000 0.290 84 T C -1.141 173.541 174.700 -0.029 0.000 1.066 84 T CA -0.409 61.700 62.100 0.016 0.000 1.012 84 T CB 1.824 70.703 68.868 0.018 0.000 1.184 84 T HN 0.676 nan 8.240 nan 0.000 0.522 85 T N 1.152 115.683 114.554 -0.038 0.000 3.128 85 T HA 0.455 4.805 4.350 0.000 0.000 0.363 85 T C -0.803 173.881 174.700 -0.026 0.000 1.610 85 T CA -0.329 61.739 62.100 -0.055 0.000 1.126 85 T CB 0.752 69.541 68.868 -0.132 0.000 1.416 85 T HN 0.994 nan 8.240 nan 0.000 0.480 86 T N 3.255 117.794 114.554 -0.026 0.000 2.918 86 T HA 0.651 5.001 4.350 0.000 0.000 0.302 86 T C 0.174 174.820 174.700 -0.090 0.000 1.045 86 T CA -0.743 61.346 62.100 -0.018 0.000 1.114 86 T CB 0.303 69.132 68.868 -0.064 0.000 0.965 86 T HN 0.479 nan 8.240 nan 0.000 0.540 87 I N 1.492 122.045 120.570 -0.028 0.000 2.646 87 I HA 0.551 4.721 4.170 0.000 0.000 0.299 87 I C 0.389 176.486 176.117 -0.032 0.000 1.036 87 I CA -0.489 60.782 61.300 -0.048 0.000 1.074 87 I CB 2.059 40.070 38.000 0.020 0.000 1.258 87 I HN 0.855 nan 8.210 nan 0.000 0.430 88 T N 4.639 119.121 114.554 -0.121 0.000 2.896 88 T HA 0.405 4.755 4.350 0.000 0.000 0.297 88 T C -0.371 174.163 174.700 -0.277 0.000 1.108 88 T CA -0.446 61.532 62.100 -0.203 0.000 1.004 88 T CB 0.962 69.843 68.868 0.022 0.000 1.159 88 T HN 0.619 nan 8.240 nan 0.000 0.499 89 R N 1.281 121.330 120.500 -0.752 0.000 3.158 89 R HA -0.135 4.205 4.340 0.000 0.000 0.244 89 R C -2.323 173.943 176.300 -0.057 0.000 0.900 89 R CA 0.443 56.349 56.100 -0.323 0.000 0.618 89 R CB -2.093 28.169 30.300 -0.063 0.000 1.061 89 R HN 0.579 nan 8.270 nan 0.000 0.471 90 P HA -0.148 nan 4.420 nan 0.000 0.216 90 P C 1.347 178.695 177.300 0.079 0.000 1.153 90 P CA 1.387 64.523 63.100 0.059 0.000 0.858 90 P CB 0.134 31.866 31.700 0.053 0.000 0.789 91 T N -0.064 114.518 114.554 0.046 0.000 2.708 91 T HA -0.161 4.189 4.350 0.000 0.000 0.266 91 T C 1.670 176.352 174.700 -0.030 0.000 1.037 91 T CA 1.134 63.250 62.100 0.027 0.000 1.146 91 T CB -0.974 67.916 68.868 0.037 0.000 0.865 91 T HN 0.020 nan 8.240 nan 0.000 0.435 92 L N 0.363 121.517 121.223 -0.114 0.000 2.083 92 L HA 0.054 4.394 4.340 0.000 0.000 0.209 92 L C 1.319 177.955 176.870 -0.391 0.000 1.083 92 L CA 1.776 56.431 54.840 -0.308 0.000 0.752 92 L CB -0.660 41.091 42.059 -0.513 0.000 0.899 92 L HN 0.197 nan 8.230 nan 0.000 0.433 93 F N -1.026 118.910 119.950 -0.024 0.000 2.693 93 F HA 0.214 4.741 4.527 0.000 0.000 0.303 93 F C 2.105 177.933 175.800 0.046 0.000 1.097 93 F CA 0.048 58.058 58.000 0.016 0.000 1.330 93 F CB -0.445 38.573 39.000 0.030 0.000 1.067 93 F HN 0.036 nan 8.300 nan 0.000 0.565 94 R N 0.959 121.538 120.500 0.130 0.000 2.168 94 R HA -0.245 4.095 4.340 0.000 0.000 0.242 94 R C 2.109 178.446 176.300 0.063 0.000 1.123 94 R CA 2.544 58.692 56.100 0.080 0.000 0.928 94 R CB -1.088 29.235 30.300 0.039 0.000 0.873 94 R HN 0.144 nan 8.270 nan 0.000 0.434 95 S N -0.627 115.108 115.700 0.059 0.000 2.365 95 S HA -0.236 4.234 4.470 0.000 0.000 0.221 95 S C 1.652 176.264 174.600 0.021 0.000 1.037 95 S CA 1.542 59.763 58.200 0.035 0.000 1.060 95 S CB -0.904 62.322 63.200 0.043 0.000 0.974 95 S HN 0.531 nan 8.310 nan 0.000 0.427 96 Y N 2.280 122.556 120.300 -0.039 0.000 2.069 96 Y HA -0.223 4.327 4.550 0.000 0.000 0.278 96 Y C 2.052 177.818 175.900 -0.223 0.000 1.175 96 Y CA 1.631 59.667 58.100 -0.107 0.000 1.134 96 Y CB -0.626 37.835 38.460 0.001 0.000 0.965 96 Y HN 0.153 nan 8.280 nan 0.000 0.498 97 L N 0.045 121.199 121.223 -0.116 0.000 2.083 97 L HA -0.251 4.089 4.340 0.000 0.000 0.209 97 L C 2.331 179.021 176.870 -0.300 0.000 1.083 97 L CA 1.687 56.363 54.840 -0.272 0.000 0.752 97 L CB -0.763 41.307 42.059 0.019 0.000 0.899 97 L HN 0.336 nan 8.230 nan 0.000 0.433 98 N N 0.398 118.994 118.700 -0.174 0.000 2.028 98 N HA -0.266 4.474 4.740 0.000 0.000 0.194 98 N C 1.835 177.223 175.510 -0.204 0.000 1.050 98 N CA 1.756 54.720 53.050 -0.143 0.000 0.848 98 N CB -0.139 38.301 38.487 -0.077 0.000 1.038 98 N HN 0.259 nan 8.380 nan 0.000 0.423 99 E N -0.503 119.558 120.200 -0.231 0.000 2.086 99 E HA -0.305 4.045 4.350 0.000 0.000 0.200 99 E C 1.603 178.007 176.600 -0.327 0.000 1.012 99 E CA 1.419 57.675 56.400 -0.239 0.000 0.812 99 E CB -0.049 29.501 29.700 -0.250 0.000 0.743 99 E HN 0.465 nan 8.360 nan 0.000 0.453 100 Q N 0.251 119.686 119.800 -0.609 0.000 2.016 100 Q HA -0.084 4.256 4.340 0.000 0.000 0.200 100 Q C 2.571 178.331 176.000 -0.401 0.000 0.978 100 Q CA 0.921 56.285 55.803 -0.732 0.000 0.833 100 Q CB -0.456 27.251 28.738 -1.720 0.000 0.895 100 Q HN 0.409 nan 8.270 nan 0.000 0.427 101 L N 0.521 121.549 121.223 -0.326 0.000 2.083 101 L HA -0.181 4.159 4.340 0.000 0.000 0.209 101 L C 2.389 179.260 176.870 0.002 0.000 1.083 101 L CA 1.294 56.102 54.840 -0.054 0.000 0.752 101 L CB -0.607 41.430 42.059 -0.038 0.000 0.899 101 L HN 0.238 nan 8.230 nan 0.000 0.433 102 T N 0.193 114.719 114.554 -0.047 0.000 2.746 102 T HA -0.174 4.176 4.350 0.000 0.000 0.267 102 T C 1.957 176.710 174.700 0.090 0.000 1.039 102 T CA 1.200 63.323 62.100 0.038 0.000 1.142 102 T CB -0.210 68.653 68.868 -0.008 0.000 0.866 102 T HN 0.196 nan 8.240 nan 0.000 0.444 103 L N 0.395 121.628 121.223 0.017 0.000 2.017 103 L HA -0.065 4.275 4.340 0.000 0.000 0.208 103 L C 2.421 179.352 176.870 0.101 0.000 1.073 103 L CA 1.276 56.137 54.840 0.036 0.000 0.745 103 L CB -0.561 41.494 42.059 -0.007 0.000 0.894 103 L HN 0.271 nan 8.230 nan 0.000 0.432 104 L N -2.200 119.067 121.223 0.073 0.000 2.217 104 L HA -0.206 4.134 4.340 0.000 0.000 0.211 104 L C 2.515 179.565 176.870 0.301 0.000 1.107 104 L CA 0.749 55.666 54.840 0.130 0.000 0.783 104 L CB -0.598 41.465 42.059 0.007 0.000 0.919 104 L HN 0.193 nan 8.230 nan 0.000 0.442 105 Y N 1.091 121.466 120.300 0.125 0.000 2.133 105 Y HA -0.229 4.321 4.550 0.000 0.000 0.287 105 Y C 2.675 178.657 175.900 0.135 0.000 1.134 105 Y CA 1.561 59.740 58.100 0.132 0.000 1.133 105 Y CB -0.187 38.322 38.460 0.082 0.000 0.987 105 Y HN 0.149 nan 8.280 nan 0.000 0.502 106 Q N -0.285 119.600 119.800 0.141 0.000 1.946 106 Q HA -0.172 4.168 4.340 0.000 0.000 0.199 106 Q C 1.877 177.886 176.000 0.014 0.000 0.979 106 Q CA 1.424 57.239 55.803 0.020 0.000 0.834 106 Q CB -0.347 28.433 28.738 0.069 0.000 0.899 106 Q HN 0.445 nan 8.270 nan 0.000 0.431 107 D N -0.469 119.957 120.400 0.043 0.000 2.271 107 D HA -0.153 4.487 4.640 0.000 0.000 0.207 107 D C 0.992 177.185 176.300 -0.179 0.000 0.983 107 D CA 1.432 55.392 54.000 -0.066 0.000 0.878 107 D CB 0.128 40.890 40.800 -0.065 0.000 0.920 107 D HN 0.330 nan 8.370 nan 0.000 0.479 108 Y N -1.117 119.206 120.300 0.038 0.000 2.448 108 Y HA 0.284 4.835 4.550 0.000 0.000 0.257 108 Y C 1.367 177.395 175.900 0.213 0.000 1.089 108 Y CA 0.035 58.209 58.100 0.122 0.000 1.245 108 Y CB 0.868 39.287 38.460 -0.069 0.000 1.282 108 Y HN -0.102 nan 8.280 nan 0.000 0.529 109 G N 1.740 110.661 108.800 0.203 0.000 2.359 109 G HA2 -0.077 3.883 3.960 0.000 0.000 0.298 109 G HA3 -0.077 3.883 3.960 0.000 0.000 0.298 109 G C 0.086 175.126 174.900 0.233 0.000 1.030 109 G CA 0.187 45.331 45.100 0.074 0.000 1.149 109 G HN 0.599 nan 8.290 nan 0.000 0.512 110 A N 0.269 123.273 122.820 0.307 0.000 2.293 110 A HA 0.689 5.009 4.320 0.000 0.000 0.302 110 A C 0.199 178.014 177.584 0.384 0.000 1.119 110 A CA -0.323 51.940 52.037 0.376 0.000 0.823 110 A CB 0.643 19.879 19.000 0.393 0.000 1.097 110 A HN 1.202 nan 8.150 nan 0.000 0.491 111 H N 1.570 120.783 119.070 0.237 0.000 2.723 111 H HA 0.507 5.063 4.556 0.000 0.000 0.294 111 H C -0.629 174.816 175.328 0.195 0.000 1.079 111 H CA -0.282 55.888 56.048 0.204 0.000 1.411 111 H CB -0.088 29.758 29.762 0.141 0.000 1.439 111 H HN 0.443 nan 8.280 nan 0.000 0.474 112 I N 4.629 125.108 120.570 -0.151 0.000 2.359 112 I HA 0.260 4.430 4.170 0.000 0.000 0.294 112 I C -0.194 175.725 176.117 -0.330 0.000 0.987 112 I CA -0.540 60.667 61.300 -0.155 0.000 1.225 112 I CB 1.324 39.303 38.000 -0.035 0.000 1.366 112 I HN 0.654 nan 8.210 nan 0.000 0.466 113 S N 5.427 121.002 115.700 -0.208 0.000 2.540 113 S HA 0.756 5.226 4.470 0.000 0.000 0.275 113 S C -1.085 173.493 174.600 -0.037 0.000 1.123 113 S CA -0.689 57.428 58.200 -0.139 0.000 0.907 113 S CB 2.040 65.165 63.200 -0.126 0.000 1.081 113 S HN 0.269 nan 8.310 nan 0.000 0.476 114 V N 4.266 124.176 119.914 -0.007 0.000 2.540 114 V HA 0.786 4.906 4.120 0.000 0.000 0.302 114 V C -0.806 175.310 176.094 0.036 0.000 1.035 114 V CA -0.411 61.903 62.300 0.024 0.000 0.873 114 V CB 1.417 33.261 31.823 0.034 0.000 0.992 114 V HN 1.037 nan 8.190 nan 0.000 0.428 115 Q N 4.250 124.079 119.800 0.047 0.000 2.534 115 Q HA 0.570 4.910 4.340 0.000 0.000 0.290 115 Q C -3.283 172.756 176.000 0.065 0.000 0.991 115 Q CA -2.420 53.413 55.803 0.049 0.000 0.783 115 Q CB 1.681 30.441 28.738 0.035 0.000 1.470 115 Q HN 0.341 nan 8.270 nan 0.000 0.406 116 P HA 0.056 nan 4.420 nan 0.000 0.268 116 P C -0.156 177.185 177.300 0.068 0.000 1.204 116 P CA 0.487 63.632 63.100 0.074 0.000 0.768 116 P CB 0.737 32.467 31.700 0.050 0.000 0.842 117 S N 2.929 118.692 115.700 0.105 0.000 2.646 117 S HA 0.180 4.650 4.470 0.000 0.000 0.273 117 S C 0.733 175.340 174.600 0.013 0.000 1.168 117 S CA -0.250 58.001 58.200 0.084 0.000 1.013 117 S CB 0.506 63.824 63.200 0.196 0.000 1.098 117 S HN 0.321 nan 8.310 nan 0.000 0.544 118 Q N -0.002 119.719 119.800 -0.132 0.000 2.247 118 Q HA 0.230 4.570 4.340 0.000 0.000 0.211 118 Q C -0.545 175.310 176.000 -0.242 0.000 0.861 118 Q CA 0.203 55.881 55.803 -0.210 0.000 0.949 118 Q CB -0.014 28.549 28.738 -0.292 0.000 1.115 118 Q HN 0.652 nan 8.270 nan 0.000 0.507 119 H N 0.932 120.100 119.070 0.164 0.000 2.488 119 H HA 0.335 4.891 4.556 0.000 0.000 0.322 119 H C -0.082 175.424 175.328 0.297 0.000 1.078 119 H CA -0.148 56.037 56.048 0.228 0.000 1.260 119 H CB 1.068 30.982 29.762 0.253 0.000 1.425 119 H HN 0.056 nan 8.280 nan 0.000 0.471 120 E N 2.893 123.301 120.200 0.347 0.000 2.313 120 E HA 0.251 4.601 4.350 0.000 0.000 0.272 120 E C 0.263 176.984 176.600 0.202 0.000 1.038 120 E CA -0.638 55.914 56.400 0.255 0.000 0.863 120 E CB 1.758 31.613 29.700 0.259 0.000 1.060 120 E HN 0.447 nan 8.360 nan 0.000 0.402 121 I N 4.013 124.535 120.570 -0.080 0.000 2.452 121 I HA 0.087 4.257 4.170 0.000 0.000 0.287 121 I C -2.116 174.020 176.117 0.031 0.000 1.079 121 I CA -1.942 59.212 61.300 -0.243 0.000 1.387 121 I CB 0.146 37.869 38.000 -0.463 0.000 1.404 121 I HN 0.119 nan 8.210 nan 0.000 0.522 122 P HA -0.084 nan 4.420 nan 0.000 0.263 122 P C 0.295 177.463 177.300 -0.219 0.000 1.195 122 P CA 0.026 63.079 63.100 -0.077 0.000 0.762 122 P CB 0.238 31.814 31.700 -0.205 0.000 0.799 123 Y N 5.614 125.814 120.300 -0.167 0.000 2.228 123 Y HA -0.163 4.387 4.550 0.000 0.000 0.285 123 Y C -1.138 174.620 175.900 -0.237 0.000 1.178 123 Y CA 1.405 59.371 58.100 -0.223 0.000 1.202 123 Y CB -2.957 35.340 38.460 -0.271 0.000 0.974 123 Y HN 0.350 nan 8.280 nan 0.000 0.527 124 P HA -0.159 nan 4.420 nan 0.000 0.219 124 P C 0.767 177.895 177.300 -0.286 0.000 1.146 124 P CA 1.742 64.490 63.100 -0.586 0.000 0.808 124 P CB -0.286 30.917 31.700 -0.829 0.000 0.779 125 Y N -1.375 118.870 120.300 -0.091 0.000 2.546 125 Y HA 0.012 4.562 4.550 0.000 0.000 0.287 125 Y C 1.933 177.828 175.900 -0.007 0.000 1.158 125 Y CA -0.061 58.027 58.100 -0.019 0.000 1.307 125 Y CB -1.231 37.263 38.460 0.057 0.000 1.036 125 Y HN -0.084 nan 8.280 nan 0.000 0.532 126 V N -3.220 116.735 119.914 0.069 0.000 3.660 126 V HA 0.202 4.322 4.120 0.000 0.000 0.276 126 V C 0.746 176.836 176.094 -0.007 0.000 1.317 126 V CA 0.026 62.333 62.300 0.011 0.000 1.097 126 V CB -0.344 31.442 31.823 -0.062 0.000 0.863 126 V HN 0.116 nan 8.190 nan 0.000 0.438 127 I N 2.649 123.221 120.570 0.003 0.000 2.270 127 I HA 0.123 4.293 4.170 0.000 0.000 0.300 127 I C 1.529 177.644 176.117 -0.003 0.000 1.186 127 I CA 0.193 61.489 61.300 -0.007 0.000 1.431 127 I CB 0.179 38.182 38.000 0.004 0.000 1.485 127 I HN 0.216 nan 8.210 nan 0.000 0.650 128 D N 4.267 124.663 120.400 -0.007 0.000 2.160 128 D HA -0.183 4.457 4.640 0.000 0.000 0.189 128 D C 1.865 178.157 176.300 -0.013 0.000 1.003 128 D CA 2.048 56.044 54.000 -0.007 0.000 0.846 128 D CB 0.171 40.963 40.800 -0.013 0.000 0.949 128 D HN 0.549 nan 8.370 nan 0.000 0.446 129 G N -0.839 107.950 108.800 -0.017 0.000 2.609 129 G HA2 0.038 3.998 3.960 0.000 0.000 0.167 129 G HA3 0.038 3.998 3.960 0.000 0.000 0.167 129 G C 0.389 175.279 174.900 -0.016 0.000 1.668 129 G CA 1.285 46.375 45.100 -0.018 0.000 0.886 129 G HN 0.509 nan 8.290 nan 0.000 0.378 130 S N -0.814 114.876 115.700 -0.016 0.000 2.739 130 S HA 0.579 5.049 4.470 0.000 0.000 0.306 130 S C -0.749 173.839 174.600 -0.019 0.000 1.115 130 S CA -0.711 57.479 58.200 -0.017 0.000 0.985 130 S CB 2.014 65.206 63.200 -0.014 0.000 1.133 130 S HN 0.379 nan 8.310 nan 0.000 0.541 131 E N 0.830 121.015 120.200 -0.025 0.000 2.413 131 E HA 0.291 4.642 4.350 0.000 0.000 0.263 131 E C -0.460 176.134 176.600 -0.011 0.000 1.015 131 E CA -0.014 56.371 56.400 -0.025 0.000 0.916 131 E CB 0.094 29.768 29.700 -0.043 0.000 0.947 131 E HN 0.473 nan 8.360 nan 0.000 0.440 132 L N 2.076 123.302 121.223 0.006 0.000 2.461 132 L HA 0.152 4.492 4.340 0.000 0.000 0.272 132 L C 0.514 177.385 176.870 0.001 0.000 1.197 132 L CA 0.247 55.088 54.840 0.001 0.000 0.836 132 L CB 0.409 42.470 42.059 0.003 0.000 1.105 132 L HN 0.710 nan 8.230 nan 0.000 0.477 133 T N -0.111 114.439 114.554 -0.006 0.000 3.741 133 T HA 0.403 4.753 4.350 0.000 0.000 0.242 133 T C -0.265 174.433 174.700 -0.003 0.000 1.042 133 T CA -0.695 61.403 62.100 -0.003 0.000 1.278 133 T CB -0.141 68.724 68.868 -0.005 0.000 0.994 133 T HN 0.052 nan 8.240 nan 0.000 0.594 134 L N 2.643 123.865 121.223 -0.001 0.000 2.476 134 L HA 0.454 4.794 4.340 0.000 0.000 0.255 134 L C 0.852 177.727 176.870 0.009 0.000 1.218 134 L CA -0.219 54.621 54.840 0.000 0.000 0.819 134 L CB 0.110 42.172 42.059 0.005 0.000 1.119 134 L HN 0.525 nan 8.230 nan 0.000 0.485 135 D N -1.006 119.399 120.400 0.009 0.000 2.369 135 D HA 0.111 4.751 4.640 0.000 0.000 0.241 135 D C 0.964 177.279 176.300 0.024 0.000 1.271 135 D CA -0.254 53.754 54.000 0.013 0.000 0.942 135 D CB 0.498 41.303 40.800 0.009 0.000 1.129 135 D HN 0.346 nan 8.370 nan 0.000 0.476 136 R N 0.033 120.547 120.500 0.023 0.000 2.080 136 R HA -0.116 4.224 4.340 0.000 0.000 0.236 136 R C 1.404 177.729 176.300 0.042 0.000 1.137 136 R CA 1.238 57.355 56.100 0.029 0.000 0.943 136 R CB -0.637 29.677 30.300 0.023 0.000 0.846 136 R HN 0.529 nan 8.270 nan 0.000 0.431 140 A N 1.626 124.480 122.820 0.057 0.000 1.940 140 A HA 0.159 4.479 4.320 0.000 0.000 0.219 140 A C 2.081 179.672 177.584 0.011 0.000 1.176 140 A CA 2.273 54.328 52.037 0.031 0.000 0.631 140 A CB -1.291 17.728 19.000 0.031 0.000 0.814 140 A HN 0.608 nan 8.150 nan 0.000 0.446 141 G N -0.516 108.338 108.800 0.089 0.000 2.408 141 G HA2 -0.093 3.867 3.960 0.000 0.000 0.217 141 G HA3 -0.093 3.867 3.960 0.000 0.000 0.217 141 G C 1.569 176.445 174.900 -0.040 0.000 1.150 141 G CA 0.862 46.029 45.100 0.112 0.000 0.776 141 G HN 0.412 nan 8.290 nan 0.000 0.542 142 L N 1.078 122.268 121.223 -0.055 0.000 1.994 142 L HA -0.119 4.221 4.340 0.000 0.000 0.208 142 L C 3.410 180.299 176.870 0.031 0.000 1.071 142 L CA 1.951 56.703 54.840 -0.146 0.000 0.745 142 L CB -0.795 41.005 42.059 -0.432 0.000 0.892 142 L HN 0.451 nan 8.230 nan 0.000 0.431 143 T N -2.847 111.749 114.554 0.071 0.000 2.929 143 T HA -0.253 4.097 4.350 0.000 0.000 0.271 143 T C 1.888 176.598 174.700 0.017 0.000 1.085 143 T CA 1.123 63.307 62.100 0.141 0.000 1.125 143 T CB -0.282 68.643 68.868 0.097 0.000 0.874 143 T HN 0.300 nan 8.240 nan 0.000 0.494 144 R N -0.736 119.689 120.500 -0.124 0.000 2.140 144 R HA 0.092 4.432 4.340 0.000 0.000 0.213 144 R C 1.109 177.138 176.300 -0.452 0.000 1.059 144 R CA 0.658 56.550 56.100 -0.346 0.000 1.000 144 R CB 0.076 30.025 30.300 -0.586 0.000 0.910 144 R HN 0.493 nan 8.270 nan 0.000 0.455 145 Y N -1.542 118.684 120.300 -0.123 0.000 2.481 145 Y HA 0.318 4.868 4.550 0.000 0.000 0.247 145 Y C -0.321 175.275 175.900 -0.507 0.000 1.151 145 Y CA -0.400 57.505 58.100 -0.324 0.000 1.238 145 Y CB 0.557 38.715 38.460 -0.503 0.000 1.179 145 Y HN -0.138 nan 8.280 nan 0.000 0.524 146 F N 0.112 120.073 119.950 0.019 0.000 2.575 146 F HA 0.555 5.082 4.527 0.000 0.000 0.330 146 F C -2.295 173.580 175.800 0.124 0.000 1.056 146 F CA -3.128 54.899 58.000 0.045 0.000 0.964 146 F CB 0.816 39.751 39.000 -0.108 0.000 1.258 146 F HN -0.319 nan 8.300 nan 0.000 0.484 147 P HA 0.145 nan 4.420 nan 0.000 0.269 147 P C -0.678 176.729 177.300 0.178 0.000 1.252 147 P CA 0.009 63.250 63.100 0.236 0.000 0.780 147 P CB 0.245 32.079 31.700 0.223 0.000 0.829 148 T N -0.411 114.208 114.554 0.107 0.000 2.938 148 T HA 0.564 4.914 4.350 0.000 0.000 0.285 148 T C 0.131 174.819 174.700 -0.020 0.000 1.028 148 T CA -0.841 61.247 62.100 -0.020 0.000 1.005 148 T CB 0.453 69.332 68.868 0.018 0.000 1.157 148 T HN 0.309 nan 8.240 nan 0.000 0.550 149 T N 0.507 115.018 114.554 -0.072 0.000 2.919 149 T HA 0.337 4.687 4.350 0.000 0.000 0.302 149 T C -0.464 174.250 174.700 0.023 0.000 1.031 149 T CA -0.750 61.352 62.100 0.005 0.000 1.127 149 T CB 0.282 69.159 68.868 0.015 0.000 0.952 149 T HN 0.605 nan 8.240 nan 0.000 0.540 150 E N 2.648 122.870 120.200 0.037 0.000 2.346 150 E HA 0.236 4.586 4.350 0.000 0.000 0.239 150 E C 0.615 177.215 176.600 -0.000 0.000 0.943 150 E CA -0.702 55.714 56.400 0.027 0.000 0.751 150 E CB 1.390 31.120 29.700 0.050 0.000 1.241 150 E HN 0.437 nan 8.360 nan 0.000 0.423 151 L N 1.741 122.956 121.223 -0.012 0.000 2.103 151 L HA -0.201 4.139 4.340 0.000 0.000 0.215 151 L C 0.958 177.807 176.870 -0.035 0.000 1.080 151 L CA 1.669 56.487 54.840 -0.037 0.000 0.764 151 L CB -0.604 41.445 42.059 -0.017 0.000 0.890 151 L HN 0.509 nan 8.230 nan 0.000 0.435 152 A N -0.182 122.633 122.820 -0.010 0.000 2.484 152 A HA 0.449 4.770 4.320 0.000 0.000 0.268 152 A C 0.122 177.702 177.584 -0.006 0.000 1.114 152 A CA 0.186 52.222 52.037 -0.002 0.000 0.780 152 A CB -0.227 18.781 19.000 0.012 0.000 1.061 152 A HN 0.509 nan 8.150 nan 0.000 0.505 169 S N 0.776 116.494 115.700 0.029 0.000 2.548 169 S HA 0.628 5.098 4.470 0.000 0.000 0.286 169 S C -2.788 171.846 174.600 0.057 0.000 1.098 169 S CA -1.236 56.952 58.200 -0.019 0.000 0.930 169 S CB 2.671 65.734 63.200 -0.227 0.000 1.070 169 S HN -0.310 nan 8.310 nan 0.000 0.480 170 P HA 0.125 nan 4.420 nan 0.000 0.267 170 P C 0.384 177.695 177.300 0.017 0.000 1.205 170 P CA -0.292 62.819 63.100 0.019 0.000 0.765 170 P CB 0.481 32.166 31.700 -0.026 0.000 0.828 171 L N 3.668 124.816 121.223 -0.126 0.000 2.307 171 L HA 0.105 4.445 4.340 0.000 0.000 0.211 171 L C 0.626 177.123 176.870 -0.622 0.000 1.099 171 L CA 1.515 56.129 54.840 -0.378 0.000 0.816 171 L CB -0.362 41.382 42.059 -0.524 0.000 0.952 171 L HN 0.412 nan 8.230 nan 0.000 0.455 172 S N -3.464 111.976 115.700 -0.433 0.000 2.740 172 S HA 0.351 4.821 4.470 0.000 0.000 0.300 172 S C 0.807 175.204 174.600 -0.340 0.000 1.147 172 S CA -0.577 57.428 58.200 -0.325 0.000 0.871 172 S CB 0.377 63.530 63.200 -0.079 0.000 1.173 172 S HN 0.242 nan 8.310 nan 0.000 0.510 173 H N -0.407 118.535 119.070 -0.213 0.000 2.428 173 H HA 0.248 4.804 4.556 0.000 0.000 0.296 173 H C -0.460 174.412 175.328 -0.760 0.000 1.062 173 H CA 1.127 56.846 56.048 -0.547 0.000 1.350 173 H CB -0.050 29.211 29.762 -0.836 0.000 1.403 173 H HN 0.466 nan 8.280 nan 0.000 0.533 174 F N 1.327 121.304 119.950 0.046 0.000 2.563 174 F HA 0.208 4.735 4.527 0.000 0.000 0.316 174 F C 0.170 175.903 175.800 -0.112 0.000 1.076 174 F CA -1.506 56.472 58.000 -0.037 0.000 0.921 174 F CB 1.409 40.369 39.000 -0.067 0.000 1.209 174 F HN -0.054 nan 8.300 nan 0.000 0.462 175 D N 1.119 121.554 120.400 0.059 0.000 2.388 175 D HA 0.453 5.093 4.640 0.000 0.000 0.254 175 D C 1.012 177.204 176.300 -0.180 0.000 1.111 175 D CA -0.378 53.568 54.000 -0.090 0.000 0.993 175 D CB 1.080 41.801 40.800 -0.132 0.000 1.118 175 D HN 0.582 nan 8.370 nan 0.000 0.502 176 A N 1.077 123.689 122.820 -0.346 0.000 1.884 176 A HA -0.284 4.036 4.320 0.000 0.000 0.219 176 A C 2.181 179.464 177.584 -0.503 0.000 1.197 176 A CA 1.819 53.502 52.037 -0.591 0.000 0.637 176 A CB -0.652 17.581 19.000 -1.280 0.000 0.827 176 A HN 0.640 nan 8.150 nan 0.000 0.450 177 R N -1.403 118.854 120.500 -0.405 0.000 2.073 177 R HA -0.150 4.190 4.340 0.000 0.000 0.234 177 R C 2.445 178.717 176.300 -0.046 0.000 1.134 177 R CA 1.554 57.600 56.100 -0.090 0.000 0.952 177 R CB -0.378 29.926 30.300 0.006 0.000 0.850 177 R HN 0.500 nan 8.270 nan 0.000 0.433 178 R N 1.252 121.715 120.500 -0.063 0.000 2.105 178 R HA -0.098 4.242 4.340 0.000 0.000 0.239 178 R C 1.931 178.219 176.300 -0.019 0.000 1.135 178 R CA 1.515 57.613 56.100 -0.003 0.000 0.967 178 R CB -0.757 29.582 30.300 0.064 0.000 0.861 178 R HN 0.063 nan 8.270 nan 0.000 0.442 179 V N 0.909 120.760 119.914 -0.105 0.000 2.379 179 V HA -0.164 3.956 4.120 0.000 0.000 0.245 179 V C 1.763 177.760 176.094 -0.162 0.000 1.044 179 V CA 2.086 64.296 62.300 -0.150 0.000 1.036 179 V CB -0.562 31.174 31.823 -0.145 0.000 0.664 179 V HN 0.295 nan 8.190 nan 0.000 0.453 180 D N -0.334 119.924 120.400 -0.237 0.000 2.144 180 D HA -0.176 4.464 4.640 0.000 0.000 0.199 180 D C 1.889 177.809 176.300 -0.632 0.000 0.984 180 D CA 1.216 54.913 54.000 -0.505 0.000 0.834 180 D CB -0.251 40.069 40.800 -0.799 0.000 0.955 180 D HN 0.431 nan 8.370 nan 0.000 0.465 181 F N 1.633 121.272 119.950 -0.519 0.000 2.095 181 F HA -0.229 4.298 4.527 0.000 0.000 0.298 181 F C 2.370 178.049 175.800 -0.202 0.000 1.104 181 F CA 1.510 59.384 58.000 -0.209 0.000 1.232 181 F CB -0.188 38.798 39.000 -0.023 0.000 0.987 181 F HN -0.159 nan 8.300 nan 0.000 0.475 182 S N 0.634 116.248 115.700 -0.143 0.000 2.414 182 S HA -0.020 4.450 4.470 0.000 0.000 0.227 182 S C 2.093 176.474 174.600 -0.366 0.000 1.022 182 S CA 0.918 58.963 58.200 -0.259 0.000 0.958 182 S CB -0.364 62.839 63.200 0.004 0.000 0.797 182 S HN 0.359 nan 8.310 nan 0.000 0.493 183 L N 1.191 122.239 121.223 -0.292 0.000 2.056 183 L HA -0.112 4.228 4.340 0.000 0.000 0.207 183 L C 2.823 179.530 176.870 -0.271 0.000 1.078 183 L CA 1.225 55.906 54.840 -0.266 0.000 0.749 183 L CB -0.730 41.206 42.059 -0.206 0.000 0.901 183 L HN 0.332 nan 8.230 nan 0.000 0.433 184 A N 0.035 122.681 122.820 -0.291 0.000 1.902 184 A HA -0.235 4.085 4.320 0.000 0.000 0.217 184 A C 2.328 179.716 177.584 -0.326 0.000 1.181 184 A CA 1.646 53.542 52.037 -0.236 0.000 0.623 184 A CB -0.422 18.487 19.000 -0.151 0.000 0.818 184 A HN 0.223 nan 8.150 nan 0.000 0.443 185 R N -0.465 119.714 120.500 -0.537 0.000 2.073 185 R HA 0.028 4.368 4.340 0.000 0.000 0.234 185 R C 2.090 178.162 176.300 -0.381 0.000 1.134 185 R CA 1.210 56.907 56.100 -0.673 0.000 0.952 185 R CB -0.713 28.844 30.300 -1.237 0.000 0.850 185 R HN 0.567 nan 8.270 nan 0.000 0.433 186 L N -0.027 121.025 121.223 -0.285 0.000 2.013 186 L HA -0.273 4.067 4.340 0.000 0.000 0.212 186 L C 2.618 179.484 176.870 -0.007 0.000 1.073 186 L CA 1.834 56.620 54.840 -0.090 0.000 0.753 186 L CB -0.350 41.549 42.059 -0.267 0.000 0.890 186 L HN 0.230 nan 8.230 nan 0.000 0.432 187 R N -0.953 119.505 120.500 -0.069 0.000 2.080 187 R HA -0.279 4.061 4.340 0.000 0.000 0.236 187 R C 2.437 178.733 176.300 -0.005 0.000 1.137 187 R CA 2.102 58.188 56.100 -0.023 0.000 0.943 187 R CB -0.421 29.846 30.300 -0.055 0.000 0.846 187 R HN 0.385 nan 8.270 nan 0.000 0.431 188 H N -0.639 118.334 119.070 -0.161 0.000 2.290 188 H HA -0.187 4.369 4.556 0.000 0.000 0.298 188 H C 1.537 176.850 175.328 -0.025 0.000 1.087 188 H CA 2.469 58.422 56.048 -0.158 0.000 1.291 188 H CB -0.442 29.094 29.762 -0.376 0.000 1.369 188 H HN 0.305 nan 8.280 nan 0.000 0.492 189 Y N -0.570 119.681 120.300 -0.081 0.000 2.242 189 Y HA -0.078 4.472 4.550 0.000 0.000 0.291 189 Y C 2.859 178.712 175.900 -0.078 0.000 1.137 189 Y CA 1.606 59.642 58.100 -0.108 0.000 1.181 189 Y CB -0.633 37.822 38.460 -0.007 0.000 0.989 189 Y HN 0.262 nan 8.280 nan 0.000 0.527 190 T N -1.740 112.857 114.554 0.071 0.000 3.051 190 T HA 0.166 4.516 4.350 0.000 0.000 0.255 190 T C 1.502 175.911 174.700 -0.485 0.000 1.085 190 T CA 0.861 62.907 62.100 -0.089 0.000 1.109 190 T CB -0.527 68.440 68.868 0.164 0.000 0.921 190 T HN 0.518 nan 8.240 nan 0.000 0.488 191 G N 2.000 110.434 108.800 -0.610 0.000 2.273 191 G HA2 -0.219 3.741 3.960 0.000 0.000 0.280 191 G HA3 -0.219 3.741 3.960 0.000 0.000 0.280 191 G C 0.164 174.770 174.900 -0.490 0.000 1.047 191 G CA 0.551 45.024 45.100 -1.044 0.000 0.869 191 G HN 0.539 nan 8.290 nan 0.000 0.502 192 T N -0.015 114.406 114.554 -0.221 0.000 2.894 192 T HA 0.589 4.939 4.350 0.000 0.000 0.309 192 T C -2.955 171.747 174.700 0.004 0.000 1.208 192 T CA -0.912 61.143 62.100 -0.075 0.000 1.016 192 T CB 3.003 71.864 68.868 -0.012 0.000 1.192 192 T HN -0.015 nan 8.240 nan 0.000 0.491 193 P HA 0.176 nan 4.420 nan 0.000 0.280 193 P C 1.257 178.502 177.300 -0.092 0.000 1.244 193 P CA -0.581 62.385 63.100 -0.224 0.000 0.784 193 P CB 0.603 31.962 31.700 -0.569 0.000 0.913 194 V N 1.027 120.916 119.914 -0.041 0.000 2.720 194 V HA -0.239 3.881 4.120 0.000 0.000 0.256 194 V C 1.337 177.428 176.094 -0.005 0.000 1.082 194 V CA 1.666 63.969 62.300 0.004 0.000 1.101 194 V CB -1.437 30.253 31.823 -0.221 0.000 0.693 194 V HN 0.330 nan 8.190 nan 0.000 0.479 195 E N 0.323 120.441 120.200 -0.137 0.000 2.265 195 E HA -0.123 4.227 4.350 0.000 0.000 0.196 195 E C 1.943 178.582 176.600 0.065 0.000 0.996 195 E CA 1.656 58.001 56.400 -0.091 0.000 0.832 195 E CB -0.639 28.993 29.700 -0.114 0.000 0.756 195 E HN 0.874 nan 8.360 nan 0.000 0.491 196 H N -1.399 117.639 119.070 -0.053 0.000 2.551 196 H HA 0.112 4.668 4.556 0.000 0.000 0.266 196 H C -0.129 174.905 175.328 -0.490 0.000 0.964 196 H CA -0.747 55.195 56.048 -0.178 0.000 1.180 196 H CB 0.098 29.770 29.762 -0.149 0.000 1.408 196 H HN 0.067 nan 8.280 nan 0.000 0.563 197 F N 2.754 122.432 119.950 -0.454 0.000 2.578 197 F HA -0.049 4.478 4.527 0.000 0.000 0.376 197 F C 0.772 176.533 175.800 -0.066 0.000 1.085 197 F CA 0.000 57.790 58.000 -0.351 0.000 1.260 197 F CB 0.539 39.439 39.000 -0.167 0.000 1.095 197 F HN 0.133 nan 8.300 nan 0.000 0.573 198 Q N 5.427 125.343 119.800 0.194 0.000 2.193 198 Q HA 0.241 4.581 4.340 0.000 0.000 0.246 198 Q C -1.616 174.486 176.000 0.169 0.000 0.959 198 Q CA -1.995 53.935 55.803 0.213 0.000 0.904 198 Q CB 0.715 29.630 28.738 0.295 0.000 1.238 198 Q HN 0.282 nan 8.270 nan 0.000 0.469 199 P HA -0.042 nan 4.420 nan 0.000 0.223 199 P C -0.468 176.552 177.300 -0.467 0.000 1.151 199 P CA 1.090 64.035 63.100 -0.257 0.000 0.787 199 P CB 0.203 31.619 31.700 -0.474 0.000 0.788 200 F N -0.578 119.455 119.950 0.138 0.000 2.361 200 F HA 0.289 4.816 4.527 0.000 0.000 0.364 200 F C 0.290 176.141 175.800 0.086 0.000 1.117 200 F CA -1.093 56.975 58.000 0.114 0.000 1.071 200 F CB 0.857 39.929 39.000 0.122 0.000 1.188 200 F HN -0.402 nan 8.300 nan 0.000 0.464 201 V N 4.712 124.714 119.914 0.147 0.000 2.630 201 V HA 0.499 4.619 4.120 0.000 0.000 0.305 201 V C -0.571 175.426 176.094 -0.161 0.000 1.046 201 V CA -0.759 61.520 62.300 -0.034 0.000 0.934 201 V CB 2.004 33.761 31.823 -0.110 0.000 1.003 201 V HN 0.432 nan 8.190 nan 0.000 0.451 202 L N 3.999 125.032 121.223 -0.317 0.000 2.385 202 L HA 0.648 4.988 4.340 0.000 0.000 0.273 202 L C -1.054 175.584 176.870 -0.386 0.000 0.990 202 L CA -0.088 54.575 54.840 -0.296 0.000 0.821 202 L CB 1.659 43.562 42.059 -0.260 0.000 1.279 202 L HN 0.428 nan 8.230 nan 0.000 0.412 203 F N 1.359 121.246 119.950 -0.106 0.000 2.458 203 F HA 0.747 5.274 4.527 0.000 0.000 0.336 203 F C 0.523 176.214 175.800 -0.181 0.000 1.114 203 F CA -0.647 57.271 58.000 -0.136 0.000 0.987 203 F CB 2.178 41.082 39.000 -0.161 0.000 1.130 203 F HN 0.461 nan 8.300 nan 0.000 0.458 204 T N -1.080 113.502 114.554 0.047 0.000 2.906 204 T HA 0.434 4.784 4.350 0.000 0.000 0.295 204 T C -0.210 174.505 174.700 0.025 0.000 1.061 204 T CA -0.910 61.130 62.100 -0.100 0.000 1.000 204 T CB 1.823 70.583 68.868 -0.181 0.000 1.103 204 T HN 0.495 nan 8.240 nan 0.000 0.486 205 N N -0.035 118.675 118.700 0.018 0.000 2.282 205 N HA 0.181 4.921 4.740 0.000 0.000 0.240 205 N C -1.053 174.685 175.510 0.380 0.000 1.182 205 N CA -0.537 52.581 53.050 0.113 0.000 0.874 205 N CB 0.083 38.529 38.487 -0.069 0.000 1.126 205 N HN 0.632 nan 8.380 nan 0.000 0.516 206 Y N -0.185 120.305 120.300 0.317 0.000 2.396 206 Y HA 0.391 4.941 4.550 0.000 0.000 0.332 206 Y C 1.260 177.376 175.900 0.360 0.000 1.034 206 Y CA -1.407 56.955 58.100 0.436 0.000 1.057 206 Y CB 1.652 40.546 38.460 0.724 0.000 1.220 206 Y HN -0.034 nan 8.280 nan 0.000 0.440 207 T N 4.044 118.618 114.554 0.034 0.000 2.737 207 T HA -0.148 4.202 4.350 0.000 0.000 0.269 207 T C 1.887 176.375 174.700 -0.354 0.000 1.040 207 T CA 2.328 64.314 62.100 -0.191 0.000 1.142 207 T CB 0.006 68.588 68.868 -0.477 0.000 0.861 207 T HN 0.763 nan 8.240 nan 0.000 0.456 208 R N -0.839 119.178 120.500 -0.805 0.000 2.159 208 R HA -0.090 4.250 4.340 0.000 0.000 0.237 208 R C 2.162 178.237 176.300 -0.376 0.000 1.131 208 R CA 1.447 57.164 56.100 -0.638 0.000 0.982 208 R CB -0.442 29.345 30.300 -0.855 0.000 0.868 208 R HN 0.553 nan 8.270 nan 0.000 0.453 209 Y N -0.287 119.888 120.300 -0.209 0.000 2.224 209 Y HA -0.227 4.323 4.550 0.000 0.000 0.289 209 Y C 2.449 178.300 175.900 -0.082 0.000 1.146 209 Y CA 1.482 59.534 58.100 -0.081 0.000 1.182 209 Y CB -0.445 38.009 38.460 -0.011 0.000 0.983 209 Y HN -0.074 nan 8.280 nan 0.000 0.524 210 V N -0.530 119.401 119.914 0.030 0.000 2.548 210 V HA -0.185 3.935 4.120 0.000 0.000 0.249 210 V C 1.694 177.676 176.094 -0.187 0.000 1.055 210 V CA 2.191 64.402 62.300 -0.147 0.000 1.065 210 V CB -0.318 31.256 31.823 -0.415 0.000 0.681 210 V HN 0.268 nan 8.190 nan 0.000 0.462 211 D N 0.242 120.553 120.400 -0.148 0.000 2.104 211 D HA -0.191 4.449 4.640 0.000 0.000 0.194 211 D C 2.143 178.385 176.300 -0.097 0.000 0.994 211 D CA 1.918 55.835 54.000 -0.139 0.000 0.830 211 D CB -0.141 40.567 40.800 -0.154 0.000 0.959 211 D HN 0.555 nan 8.370 nan 0.000 0.452 212 E N -0.149 120.005 120.200 -0.076 0.000 2.106 212 E HA -0.119 4.231 4.350 0.000 0.000 0.192 212 E C 1.781 178.423 176.600 0.070 0.000 0.984 212 E CA 0.344 56.728 56.400 -0.026 0.000 0.806 212 E CB -0.380 29.282 29.700 -0.063 0.000 0.750 212 E HN 0.214 nan 8.360 nan 0.000 0.458 213 F N -0.190 119.717 119.950 -0.071 0.000 2.113 213 F HA -0.160 4.367 4.527 0.000 0.000 0.297 213 F C 2.010 177.816 175.800 0.010 0.000 1.103 213 F CA 1.062 59.055 58.000 -0.011 0.000 1.248 213 F CB -0.462 38.497 39.000 -0.069 0.000 0.999 213 F HN -0.111 nan 8.300 nan 0.000 0.475 214 V N 1.408 121.241 119.914 -0.134 0.000 2.295 214 V HA -0.307 3.813 4.120 0.000 0.000 0.246 214 V C 2.639 178.618 176.094 -0.191 0.000 1.049 214 V CA 2.284 64.440 62.300 -0.240 0.000 1.024 214 V CB -0.816 30.863 31.823 -0.240 0.000 0.648 214 V HN 0.363 nan 8.190 nan 0.000 0.447 215 R N -0.928 119.507 120.500 -0.107 0.000 2.082 215 R HA -0.276 4.064 4.340 0.000 0.000 0.234 215 R C 2.211 178.470 176.300 -0.069 0.000 1.136 215 R CA 2.566 58.621 56.100 -0.075 0.000 0.935 215 R CB -0.648 29.630 30.300 -0.036 0.000 0.842 215 R HN 0.597 nan 8.270 nan 0.000 0.430 216 W N 1.144 122.316 121.300 -0.214 0.000 2.350 216 W HA -0.026 4.634 4.660 0.000 0.000 0.289 216 W C 1.811 178.146 176.519 -0.307 0.000 1.215 216 W CA 1.930 59.144 57.345 -0.218 0.000 1.236 216 W CB -0.565 28.780 29.460 -0.192 0.000 1.130 216 W HN 0.285 nan 8.180 nan 0.000 0.541 217 G N -0.203 108.338 108.800 -0.433 0.000 2.414 217 G HA2 -0.299 3.661 3.960 0.000 0.000 0.215 217 G HA3 -0.299 3.661 3.960 0.000 0.000 0.215 217 G C 1.406 175.993 174.900 -0.521 0.000 1.188 217 G CA 1.417 46.097 45.100 -0.698 0.000 0.783 217 G HN 0.340 nan 8.290 nan 0.000 0.537 218 C N 0.381 119.472 119.300 -0.348 0.000 2.401 218 C HA -0.075 4.385 4.460 0.000 0.000 0.276 218 C C 3.354 178.188 174.990 -0.261 0.000 1.233 218 C CA 1.434 60.299 59.018 -0.255 0.000 1.753 218 C CB -0.913 26.721 27.740 -0.175 0.000 2.029 218 C HN 0.486 nan 8.230 nan 0.000 0.478 219 S N -0.338 115.189 115.700 -0.288 0.000 2.359 219 S HA -0.209 4.261 4.470 0.000 0.000 0.224 219 S C 2.021 176.424 174.600 -0.328 0.000 1.035 219 S CA 1.563 59.603 58.200 -0.268 0.000 1.018 219 S CB -0.291 62.758 63.200 -0.252 0.000 0.876 219 S HN 0.599 nan 8.310 nan 0.000 0.448 220 Q N 0.696 120.181 119.800 -0.525 0.000 2.135 220 Q HA -0.036 4.304 4.340 0.000 0.000 0.204 220 Q C 2.232 178.081 176.000 -0.252 0.000 0.981 220 Q CA 1.330 56.856 55.803 -0.461 0.000 0.856 220 Q CB -0.638 27.677 28.738 -0.706 0.000 0.902 220 Q HN 0.644 nan 8.270 nan 0.000 0.425 221 I N 0.097 120.516 120.570 -0.251 0.000 2.361 221 I HA -0.272 3.898 4.170 0.000 0.000 0.251 221 I C 1.722 177.756 176.117 -0.137 0.000 1.133 221 I CA 0.599 61.796 61.300 -0.171 0.000 1.413 221 I CB -0.142 37.742 38.000 -0.194 0.000 1.073 221 I HN 0.150 nan 8.210 nan 0.000 0.424 222 L N -0.014 121.122 121.223 -0.145 0.000 2.179 222 L HA -0.054 4.286 4.340 0.000 0.000 0.208 222 L C 1.013 177.826 176.870 -0.095 0.000 1.096 222 L CA 1.208 55.982 54.840 -0.109 0.000 0.779 222 L CB -0.893 41.103 42.059 -0.105 0.000 0.922 222 L HN 0.141 nan 8.230 nan 0.000 0.443 223 D N -0.004 120.330 120.400 -0.110 0.000 2.358 223 D HA 0.035 4.675 4.640 0.000 0.000 0.258 223 D C -1.716 174.537 176.300 -0.078 0.000 1.223 223 D CA -1.852 52.094 54.000 -0.089 0.000 0.886 223 D CB 1.462 42.204 40.800 -0.096 0.000 1.120 223 D HN -0.009 nan 8.370 nan 0.000 0.482 224 P HA -0.057 nan 4.420 nan 0.000 0.225 224 P C 0.386 177.653 177.300 -0.056 0.000 1.148 224 P CA 0.724 63.792 63.100 -0.054 0.000 0.779 224 P CB 0.359 32.033 31.700 -0.042 0.000 0.780 225 D N -1.627 118.739 120.400 -0.058 0.000 2.305 225 D HA 0.010 4.650 4.640 0.000 0.000 0.206 225 D C 0.761 177.013 176.300 -0.079 0.000 0.974 225 D CA 0.623 54.588 54.000 -0.058 0.000 0.871 225 D CB -0.100 40.674 40.800 -0.044 0.000 0.947 225 D HN 0.093 nan 8.370 nan 0.000 0.516 226 S N 1.031 116.676 115.700 -0.093 0.000 2.548 226 S HA 0.141 4.611 4.470 0.000 0.000 0.277 226 S C -1.667 172.819 174.600 -0.191 0.000 1.315 226 S CA -1.272 56.848 58.200 -0.133 0.000 1.050 226 S CB 1.621 64.762 63.200 -0.099 0.000 0.918 226 S HN -0.193 nan 8.310 nan 0.000 0.497 227 P HA 0.027 nan 4.420 nan 0.000 0.223 227 P C -0.722 176.385 177.300 -0.323 0.000 1.151 227 P CA 0.649 63.541 63.100 -0.346 0.000 0.787 227 P CB -0.016 31.415 31.700 -0.449 0.000 0.788 228 Y N 0.753 120.990 120.300 -0.106 0.000 2.587 228 Y HA 0.057 4.607 4.550 0.000 0.000 0.344 228 Y C 1.820 177.627 175.900 -0.156 0.000 1.061 228 Y CA -0.204 57.813 58.100 -0.139 0.000 1.370 228 Y CB -0.611 37.713 38.460 -0.227 0.000 1.163 228 Y HN 0.016 nan 8.280 nan 0.000 0.527 229 I N -0.600 119.968 120.570 -0.003 0.000 4.181 229 I HA 0.656 4.826 4.170 0.000 0.000 0.331 229 I C 0.585 176.614 176.117 -0.146 0.000 1.312 229 I CA -0.100 61.163 61.300 -0.062 0.000 1.146 229 I CB 0.469 38.452 38.000 -0.029 0.000 1.074 229 I HN 0.419 nan 8.210 nan 0.000 0.402 230 A N 1.513 124.203 122.820 -0.217 0.000 2.594 230 A HA 0.802 5.122 4.320 0.000 0.000 0.291 230 A C -1.855 175.432 177.584 -0.495 0.000 1.105 230 A CA -0.492 51.234 52.037 -0.518 0.000 0.694 230 A CB 2.134 20.638 19.000 -0.826 0.000 1.291 230 A HN 0.225 nan 8.150 nan 0.000 0.410 231 L N 0.870 121.704 121.223 -0.648 0.000 2.457 231 L HA 0.626 4.966 4.340 0.000 0.000 0.266 231 L C -0.278 176.381 176.870 -0.353 0.000 0.979 231 L CA 0.072 54.690 54.840 -0.370 0.000 0.857 231 L CB 1.560 43.473 42.059 -0.244 0.000 1.213 231 L HN 0.654 nan 8.230 nan 0.000 0.418 232 S N 4.086 119.675 115.700 -0.185 0.000 2.523 232 S HA 0.600 5.070 4.470 0.000 0.000 0.275 232 S C -0.385 174.213 174.600 -0.003 0.000 1.281 232 S CA -0.317 57.911 58.200 0.047 0.000 1.050 232 S CB -0.012 63.381 63.200 0.323 0.000 0.937 232 S HN 0.782 nan 8.310 nan 0.000 0.492 233 C N 3.990 123.263 119.300 -0.045 0.000 2.456 233 C HA 0.790 5.250 4.460 0.000 0.000 0.325 233 C C 0.800 175.495 174.990 -0.492 0.000 1.217 233 C CA -1.215 57.623 59.018 -0.299 0.000 1.687 233 C CB 0.471 28.243 27.740 0.053 0.000 2.270 233 C HN 1.009 nan 8.230 nan 0.000 0.499 234 A N 1.847 124.032 122.820 -1.058 0.000 2.545 234 A HA 0.476 4.796 4.320 0.000 0.000 0.253 234 A C 1.329 178.644 177.584 -0.448 0.000 1.074 234 A CA 1.030 52.529 52.037 -0.897 0.000 0.760 234 A CB -0.732 17.498 19.000 -1.283 0.000 1.005 234 A HN 2.203 nan 8.150 nan 0.000 0.506 235 G N 1.009 109.621 108.800 -0.314 0.000 2.352 235 G HA2 0.244 4.204 3.960 0.000 0.000 0.204 235 G HA3 0.244 4.204 3.960 0.000 0.000 0.204 235 G C 1.362 176.260 174.900 -0.003 0.000 1.004 235 G CA 0.865 45.947 45.100 -0.030 0.000 0.648 235 G HN 2.618 nan 8.290 nan 0.000 0.491 236 G N -0.339 108.445 108.800 -0.026 0.000 2.545 236 G HA2 -0.149 3.811 3.960 0.000 0.000 0.195 236 G HA3 -0.149 3.811 3.960 0.000 0.000 0.195 236 G C 0.051 175.016 174.900 0.109 0.000 1.009 236 G CA 0.524 45.651 45.100 0.044 0.000 0.703 236 G HN 1.035 nan 8.290 nan 0.000 0.479 237 N N 0.627 119.384 118.700 0.095 0.000 2.356 237 N HA 0.304 5.044 4.740 0.000 0.000 0.252 237 N C -0.488 175.151 175.510 0.215 0.000 1.241 237 N CA 0.494 53.625 53.050 0.136 0.000 0.861 237 N CB 0.246 38.794 38.487 0.101 0.000 1.075 237 N HN 0.401 nan 8.380 nan 0.000 0.461 238 W N 5.959 127.266 121.300 0.013 0.000 2.463 238 W HA 0.460 5.120 4.660 0.000 0.000 0.316 238 W C -1.579 174.934 176.519 -0.009 0.000 1.004 238 W CA -0.525 56.816 57.345 -0.007 0.000 1.309 238 W CB 0.443 29.898 29.460 -0.009 0.000 1.288 238 W HN 0.342 nan 8.180 nan 0.000 0.423 239 I N 5.553 125.915 120.570 -0.347 0.000 2.359 239 I HA 0.284 4.454 4.170 0.000 0.000 0.294 239 I C 0.494 176.359 176.117 -0.420 0.000 0.987 239 I CA -0.001 61.133 61.300 -0.276 0.000 1.225 239 I CB 2.161 40.057 38.000 -0.174 0.000 1.366 239 I HN 0.209 nan 8.210 nan 0.000 0.466 240 T N 3.259 117.670 114.554 -0.238 0.000 2.864 240 T HA 0.539 4.889 4.350 0.000 0.000 0.289 240 T C 0.945 175.579 174.700 -0.111 0.000 1.082 240 T CA 0.067 62.052 62.100 -0.191 0.000 1.009 240 T CB 1.746 70.567 68.868 -0.079 0.000 1.234 240 T HN 0.600 nan 8.240 nan 0.000 0.526 241 A N 0.641 123.407 122.820 -0.089 0.000 2.076 241 A HA 0.013 4.333 4.320 0.000 0.000 0.220 241 A C 1.212 178.770 177.584 -0.044 0.000 1.160 241 A CA 1.707 53.702 52.037 -0.070 0.000 0.653 241 A CB -0.602 18.362 19.000 -0.060 0.000 0.801 241 A HN 0.832 nan 8.150 nan 0.000 0.455 242 E N -0.205 119.980 120.200 -0.025 0.000 2.723 242 E HA 0.235 4.585 4.350 0.000 0.000 0.219 242 E C -0.829 175.772 176.600 0.002 0.000 1.060 242 E CA -0.324 56.072 56.400 -0.007 0.000 1.291 242 E CB -0.126 29.578 29.700 0.008 0.000 1.265 242 E HN 0.149 nan 8.360 nan 0.000 0.438 243 T N 1.177 115.724 114.554 -0.012 0.000 2.859 243 T HA 0.126 4.476 4.350 0.000 0.000 0.281 243 T C 0.818 175.515 174.700 -0.006 0.000 1.005 243 T CA -0.682 61.418 62.100 -0.001 0.000 1.025 243 T CB 2.025 70.883 68.868 -0.016 0.000 0.977 243 T HN 0.099 nan 8.240 nan 0.000 0.458 244 E N 1.923 122.126 120.200 0.005 0.000 2.008 244 E HA 0.021 4.371 4.350 0.000 0.000 0.191 244 E C 0.964 177.563 176.600 -0.002 0.000 0.986 244 E CA 0.665 57.066 56.400 0.002 0.000 0.807 244 E CB -0.163 29.543 29.700 0.009 0.000 0.766 244 E HN 0.650 nan 8.360 nan 0.000 0.450 245 A N 2.277 125.100 122.820 0.005 0.000 2.690 245 A HA 0.383 4.703 4.320 0.000 0.000 0.342 245 A C -2.163 175.422 177.584 0.001 0.000 1.410 245 A CA -1.338 50.701 52.037 0.003 0.000 0.958 245 A CB 0.485 19.492 19.000 0.012 0.000 1.153 245 A HN -0.089 nan 8.150 nan 0.000 0.497 246 P HA 0.062 nan 4.420 nan 0.000 0.263 246 P C 0.319 177.611 177.300 -0.014 0.000 1.386 246 P CA 0.780 63.865 63.100 -0.024 0.000 0.797 246 P CB 0.384 32.055 31.700 -0.049 0.000 1.381 247 E N -0.684 119.518 120.200 0.003 0.000 2.364 247 E HA -0.039 4.311 4.350 0.000 0.000 0.196 247 E C 1.240 177.862 176.600 0.038 0.000 0.990 247 E CA 0.515 56.922 56.400 0.013 0.000 0.886 247 E CB -0.345 29.363 29.700 0.012 0.000 0.866 247 E HN 0.142 nan 8.360 nan 0.000 0.493 248 E N 0.672 120.899 120.200 0.044 0.000 2.526 248 E HA 0.055 4.405 4.350 0.000 0.000 0.198 248 E C 1.467 178.124 176.600 0.095 0.000 1.091 248 E CA 0.515 56.956 56.400 0.068 0.000 0.880 248 E CB -0.303 29.434 29.700 0.062 0.000 0.873 248 E HN 0.299 nan 8.360 nan 0.000 0.527 249 A N 0.594 123.464 122.820 0.084 0.000 1.873 249 A HA -0.133 4.187 4.320 0.000 0.000 0.218 249 A C 1.165 178.891 177.584 0.236 0.000 1.193 249 A CA 0.937 53.049 52.037 0.125 0.000 0.629 249 A CB -0.146 18.884 19.000 0.051 0.000 0.826 249 A HN 0.253 nan 8.150 nan 0.000 0.447 250 I N 0.686 121.366 120.570 0.183 0.000 2.361 250 I HA 0.152 4.322 4.170 0.000 0.000 0.282 250 I C 0.050 176.322 176.117 0.258 0.000 1.075 250 I CA -0.178 61.280 61.300 0.264 0.000 1.205 250 I CB 1.183 39.301 38.000 0.197 0.000 1.406 250 I HN 0.162 nan 8.210 nan 0.000 0.481 251 S N 3.517 119.362 115.700 0.243 0.000 2.474 251 S HA 0.098 4.568 4.470 0.000 0.000 0.276 251 S C 0.980 175.743 174.600 0.272 0.000 1.227 251 S CA -0.546 57.774 58.200 0.200 0.000 1.050 251 S CB 0.619 63.905 63.200 0.143 0.000 0.939 251 S HN 0.483 nan 8.310 nan 0.000 0.490 252 D N 3.700 124.268 120.400 0.280 0.000 2.271 252 D HA -0.117 4.523 4.640 0.000 0.000 0.207 252 D C 1.626 178.120 176.300 0.323 0.000 0.983 252 D CA 0.701 54.917 54.000 0.361 0.000 0.878 252 D CB -0.123 40.810 40.800 0.222 0.000 0.920 252 D HN 0.525 nan 8.370 nan 0.000 0.479 253 L N 0.352 121.698 121.223 0.205 0.000 2.265 253 L HA -0.036 4.304 4.340 0.000 0.000 0.215 253 L C 1.972 178.920 176.870 0.129 0.000 1.117 253 L CA 1.171 56.098 54.840 0.144 0.000 0.782 253 L CB -0.621 41.494 42.059 0.094 0.000 0.914 253 L HN -0.021 nan 8.230 nan 0.000 0.441 254 A N -0.889 122.013 122.820 0.137 0.000 1.883 254 A HA -0.237 4.083 4.320 0.000 0.000 0.217 254 A C 2.083 179.680 177.584 0.021 0.000 1.186 254 A CA 1.792 53.860 52.037 0.053 0.000 0.624 254 A CB -1.184 17.729 19.000 -0.144 0.000 0.822 254 A HN 0.685 nan 8.150 nan 0.000 0.444 255 W N -0.047 121.353 121.300 0.168 0.000 2.611 255 W HA -0.009 4.651 4.660 0.000 0.000 0.251 255 W C 2.092 178.656 176.519 0.075 0.000 1.265 255 W CA 1.371 58.800 57.345 0.138 0.000 1.295 255 W CB -0.079 29.463 29.460 0.137 0.000 1.129 255 W HN 0.505 nan 8.180 nan 0.000 0.630 256 K N 0.627 121.150 120.400 0.204 0.000 2.276 256 K HA -0.031 4.289 4.320 0.000 0.000 0.198 256 K C 1.822 178.412 176.600 -0.016 0.000 1.052 256 K CA 0.575 56.925 56.287 0.104 0.000 0.984 256 K CB 0.184 32.738 32.500 0.089 0.000 0.836 256 K HN -0.075 nan 8.250 nan 0.000 0.490 257 K N -0.447 119.869 120.400 -0.141 0.000 2.137 257 K HA 0.007 4.327 4.320 0.000 0.000 0.202 257 K C -0.153 176.063 176.600 -0.640 0.000 1.052 257 K CA 0.770 56.801 56.287 -0.427 0.000 0.961 257 K CB 0.158 32.265 32.500 -0.655 0.000 0.741 257 K HN 0.217 nan 8.250 nan 0.000 0.452 258 H N 0.194 119.215 119.070 -0.083 0.000 2.529 258 H HA 0.222 4.779 4.556 0.000 0.000 0.348 258 H C -0.527 174.777 175.328 -0.039 0.000 1.079 258 H CA -0.748 55.227 56.048 -0.122 0.000 1.198 258 H CB 1.490 31.141 29.762 -0.186 0.000 1.521 258 H HN -0.048 nan 8.280 nan 0.000 0.514 262 A N 1.406 123.754 122.820 -0.787 0.000 2.413 262 A HA 0.916 5.236 4.320 0.000 0.000 0.307 262 A C -1.707 175.218 177.584 -1.098 0.000 1.087 262 A CA -0.559 51.089 52.037 -0.648 0.000 0.750 262 A CB 1.677 20.369 19.000 -0.514 0.000 1.296 262 A HN 0.433 nan 8.150 nan 0.000 0.423 263 W N 1.706 122.660 121.300 -0.577 0.000 2.957 263 W HA 0.388 5.048 4.660 0.000 0.000 0.336 263 W C -1.060 175.180 176.519 -0.466 0.000 1.087 263 W CA -0.287 56.828 57.345 -0.382 0.000 1.235 263 W CB 1.692 31.171 29.460 0.031 0.000 1.399 263 W HN 0.696 nan 8.180 nan 0.000 0.480 264 H N 4.025 123.177 119.070 0.137 0.000 2.539 264 H HA 0.350 4.906 4.556 0.000 0.000 0.332 264 H C -0.414 174.968 175.328 0.090 0.000 1.031 264 H CA -0.690 55.415 56.048 0.094 0.000 1.206 264 H CB 2.577 32.316 29.762 -0.040 0.000 1.446 264 H HN 0.154 nan 8.280 nan 0.000 0.496 265 L N 5.585 126.955 121.223 0.244 0.000 2.288 265 L HA 0.307 4.647 4.340 0.000 0.000 0.283 265 L C -0.027 176.951 176.870 0.180 0.000 1.072 265 L CA -0.401 54.459 54.840 0.032 0.000 0.862 265 L CB -0.013 41.908 42.059 -0.230 0.000 1.245 265 L HN 0.438 nan 8.230 nan 0.000 0.432 266 I N 2.629 123.262 120.570 0.104 0.000 2.612 266 I HA 0.302 4.472 4.170 0.000 0.000 0.295 266 I C 0.726 176.940 176.117 0.161 0.000 1.011 266 I CA -0.167 61.217 61.300 0.139 0.000 1.326 266 I CB 1.721 39.749 38.000 0.047 0.000 1.427 266 I HN 0.491 nan 8.210 nan 0.000 0.537 267 T N 0.820 115.458 114.554 0.141 0.000 2.916 267 T HA 0.584 4.934 4.350 0.000 0.000 0.292 267 T C 0.678 175.412 174.700 0.058 0.000 1.064 267 T CA -0.312 61.824 62.100 0.060 0.000 1.011 267 T CB 1.823 70.692 68.868 0.001 0.000 1.152 267 T HN 0.604 nan 8.240 nan 0.000 0.510 268 A N 1.352 124.188 122.820 0.027 0.000 1.917 268 A HA -0.091 4.229 4.320 0.000 0.000 0.219 268 A C 1.774 179.386 177.584 0.045 0.000 1.182 268 A CA 2.016 54.075 52.037 0.037 0.000 0.633 268 A CB -1.008 18.002 19.000 0.016 0.000 0.819 268 A HN 0.974 nan 8.150 nan 0.000 0.448 269 D N -1.415 119.009 120.400 0.041 0.000 2.328 269 D HA 0.246 4.886 4.640 0.000 0.000 0.226 269 D C 1.014 177.361 176.300 0.079 0.000 1.066 269 D CA 0.649 54.680 54.000 0.052 0.000 0.861 269 D CB -0.973 39.852 40.800 0.042 0.000 0.912 269 D HN 0.831 nan 8.370 nan 0.000 0.521 270 G N 1.231 110.089 108.800 0.097 0.000 2.314 270 G HA2 -0.266 3.694 3.960 0.000 0.000 0.292 270 G HA3 -0.266 3.694 3.960 0.000 0.000 0.292 270 G C 0.195 175.200 174.900 0.175 0.000 1.059 270 G CA -0.103 45.072 45.100 0.126 0.000 0.982 270 G HN 0.351 nan 8.290 nan 0.000 0.505 271 Q N -0.510 119.417 119.800 0.211 0.000 2.158 271 Q HA 0.346 4.686 4.340 0.000 0.000 0.306 271 Q C 1.307 177.531 176.000 0.374 0.000 0.878 271 Q CA 0.322 56.328 55.803 0.338 0.000 1.136 271 Q CB 0.760 29.651 28.738 0.256 0.000 1.253 271 Q HN 0.614 nan 8.270 nan 0.000 0.441 272 G N 0.470 109.499 108.800 0.381 0.000 2.546 272 G HA2 0.583 4.543 3.960 0.000 0.000 0.239 272 G HA3 0.583 4.543 3.960 0.000 0.000 0.239 272 G C -0.118 175.086 174.900 0.506 0.000 1.476 272 G CA -0.374 45.016 45.100 0.483 0.000 1.064 272 G HN 0.219 nan 8.290 nan 0.000 0.561 273 I N -0.344 120.492 120.570 0.443 0.000 2.466 273 I HA 0.290 4.460 4.170 0.000 0.000 0.289 273 I C -0.529 175.793 176.117 0.341 0.000 1.026 273 I CA -0.383 61.151 61.300 0.391 0.000 1.078 273 I CB 2.494 40.723 38.000 0.383 0.000 1.249 273 I HN 0.222 nan 8.210 nan 0.000 0.429 274 T N 6.927 121.616 114.554 0.225 0.000 2.824 274 T HA 0.554 4.904 4.350 0.000 0.000 0.280 274 T C -0.641 173.971 174.700 -0.147 0.000 0.995 274 T CA -0.359 61.815 62.100 0.124 0.000 1.009 274 T CB 1.385 70.400 68.868 0.245 0.000 0.955 274 T HN 0.357 nan 8.240 nan 0.000 0.452 275 L N 4.469 125.494 121.223 -0.331 0.000 2.356 275 L HA 0.796 5.136 4.340 0.000 0.000 0.277 275 L C -1.407 175.360 176.870 -0.171 0.000 0.996 275 L CA -0.688 53.889 54.840 -0.438 0.000 0.822 275 L CB 1.143 42.590 42.059 -1.021 0.000 1.256 275 L HN 0.380 nan 8.230 nan 0.000 0.413 276 V N 3.567 123.440 119.914 -0.068 0.000 2.540 276 V HA 0.361 4.481 4.120 0.000 0.000 0.302 276 V C -0.404 175.806 176.094 0.194 0.000 1.035 276 V CA -0.713 61.650 62.300 0.105 0.000 0.873 276 V CB 1.761 33.724 31.823 0.233 0.000 0.992 276 V HN 0.763 nan 8.190 nan 0.000 0.428 277 N N 3.696 122.538 118.700 0.237 0.000 2.558 277 N HA 0.289 5.029 4.740 0.000 0.000 0.233 277 N C 0.974 176.606 175.510 0.203 0.000 1.038 277 N CA -0.461 52.749 53.050 0.267 0.000 0.934 277 N CB 0.551 39.299 38.487 0.435 0.000 1.175 277 N HN 0.758 nan 8.380 nan 0.000 0.512 278 I N 0.257 120.903 120.570 0.128 0.000 3.291 278 I HA 0.276 4.446 4.170 0.000 0.000 0.279 278 I C 1.116 177.251 176.117 0.031 0.000 1.294 278 I CA 0.196 61.505 61.300 0.015 0.000 1.428 278 I CB -0.762 37.146 38.000 -0.153 0.000 1.070 278 I HN 0.486 nan 8.210 nan 0.000 0.478 279 G N 1.180 110.048 108.800 0.112 0.000 2.498 279 G HA2 -0.236 3.724 3.960 0.000 0.000 0.245 279 G HA3 -0.236 3.724 3.960 0.000 0.000 0.245 279 G C -0.455 174.490 174.900 0.076 0.000 1.204 279 G CA -0.021 45.157 45.100 0.130 0.000 0.933 279 G HN 0.594 nan 8.290 nan 0.000 0.574 280 V N 0.656 120.610 119.914 0.067 0.000 2.656 280 V HA 0.890 5.010 4.120 0.000 0.000 0.307 280 V C 0.507 176.612 176.094 0.017 0.000 1.051 280 V CA 1.399 63.727 62.300 0.047 0.000 0.893 280 V CB 1.162 33.042 31.823 0.094 0.000 0.999 280 V HN 3.024 nan 8.190 nan 0.000 0.426 281 G N 5.959 114.754 108.800 -0.008 0.000 2.592 281 G HA2 -0.006 3.954 3.960 0.000 0.000 0.685 281 G HA3 -0.006 3.954 3.960 0.000 0.000 0.685 281 G C -2.823 172.040 174.900 -0.062 0.000 1.278 281 G CA -0.158 44.932 45.100 -0.016 0.000 0.822 281 G HN 0.587 nan 8.290 nan 0.000 0.652 282 P HA 0.024 nan 4.420 nan 0.000 0.219 282 P C 2.119 179.363 177.300 -0.094 0.000 1.150 282 P CA 1.647 64.692 63.100 -0.092 0.000 0.814 282 P CB 0.199 31.855 31.700 -0.074 0.000 0.787 283 S N -0.669 114.996 115.700 -0.059 0.000 2.359 283 S HA -0.206 4.264 4.470 0.000 0.000 0.224 283 S C 1.821 176.360 174.600 -0.101 0.000 1.035 283 S CA 1.536 59.703 58.200 -0.055 0.000 1.018 283 S CB -1.152 62.035 63.200 -0.021 0.000 0.876 283 S HN 0.331 nan 8.310 nan 0.000 0.448 284 N N 0.824 119.453 118.700 -0.119 0.000 2.142 284 N HA -0.030 4.710 4.740 0.000 0.000 0.186 284 N C 2.033 177.395 175.510 -0.247 0.000 1.023 284 N CA 0.859 53.803 53.050 -0.176 0.000 0.852 284 N CB -0.216 38.188 38.487 -0.138 0.000 0.998 284 N HN 0.385 nan 8.380 nan 0.000 0.424 285 A N 1.908 124.573 122.820 -0.259 0.000 1.908 285 A HA -0.225 4.095 4.320 0.000 0.000 0.218 285 A C 2.083 179.459 177.584 -0.347 0.000 1.181 285 A CA 1.459 53.267 52.037 -0.381 0.000 0.627 285 A CB -0.490 18.306 19.000 -0.340 0.000 0.818 285 A HN 0.237 nan 8.150 nan 0.000 0.445 286 K N -1.003 119.264 120.400 -0.222 0.000 2.002 286 K HA -0.135 4.185 4.320 0.000 0.000 0.209 286 K C 2.067 178.571 176.600 -0.159 0.000 1.048 286 K CA 1.896 58.093 56.287 -0.150 0.000 0.930 286 K CB -0.450 31.998 32.500 -0.087 0.000 0.714 286 K HN 0.419 nan 8.250 nan 0.000 0.438 287 T N 1.837 116.281 114.554 -0.183 0.000 2.652 287 T HA -0.192 4.158 4.350 0.000 0.000 0.267 287 T C 1.812 176.346 174.700 -0.276 0.000 1.039 287 T CA 1.582 63.550 62.100 -0.220 0.000 1.153 287 T CB -0.278 68.459 68.868 -0.219 0.000 0.863 287 T HN 0.220 nan 8.240 nan 0.000 0.428 288 I N 0.825 121.233 120.570 -0.271 0.000 2.226 288 I HA -0.139 4.031 4.170 0.000 0.000 0.245 288 I C 2.405 178.403 176.117 -0.197 0.000 1.100 288 I CA 0.879 62.064 61.300 -0.192 0.000 1.374 288 I CB -0.557 37.308 38.000 -0.225 0.000 1.057 288 I HN 0.314 nan 8.210 nan 0.000 0.413 289 C N 0.378 119.490 119.300 -0.313 0.000 2.440 289 C HA -0.132 4.328 4.460 0.000 0.000 0.278 289 C C 2.387 177.332 174.990 -0.076 0.000 1.295 289 C CA 0.759 59.628 59.018 -0.250 0.000 1.738 289 C CB -1.281 26.314 27.740 -0.240 0.000 1.987 289 C HN 0.513 nan 8.230 nan 0.000 0.492 290 D N -0.005 120.311 120.400 -0.140 0.000 2.133 290 D HA -0.129 4.511 4.640 0.000 0.000 0.195 290 D C 1.961 177.989 176.300 -0.454 0.000 0.997 290 D CA 1.435 55.270 54.000 -0.276 0.000 0.840 290 D CB -0.395 40.209 40.800 -0.326 0.000 0.947 290 D HN 0.615 nan 8.370 nan 0.000 0.452 291 H N -0.705 118.278 119.070 -0.145 0.000 2.399 291 H HA 0.047 4.603 4.556 0.000 0.000 0.300 291 H C 2.092 177.275 175.328 -0.242 0.000 1.048 291 H CA 0.164 56.095 56.048 -0.194 0.000 1.370 291 H CB -0.558 29.142 29.762 -0.102 0.000 1.428 291 H HN 0.076 nan 8.280 nan 0.000 0.534 292 L N 1.582 122.789 121.223 -0.027 0.000 2.191 292 L HA -0.026 4.314 4.340 0.000 0.000 0.212 292 L C 2.359 179.260 176.870 0.052 0.000 1.103 292 L CA 1.336 56.178 54.840 0.004 0.000 0.769 292 L CB -0.937 41.217 42.059 0.157 0.000 0.908 292 L HN 0.180 nan 8.230 nan 0.000 0.438 293 A N -0.834 121.971 122.820 -0.025 0.000 1.978 293 A HA -0.174 4.146 4.320 0.000 0.000 0.220 293 A C 2.228 179.663 177.584 -0.249 0.000 1.170 293 A CA 1.896 53.866 52.037 -0.111 0.000 0.636 293 A CB -1.158 17.479 19.000 -0.604 0.000 0.810 293 A HN 0.468 nan 8.150 nan 0.000 0.448 294 V N -2.584 117.025 119.914 -0.509 0.000 3.141 294 V HA 0.003 4.123 4.120 0.000 0.000 0.265 294 V C 1.738 177.742 176.094 -0.150 0.000 1.126 294 V CA 1.512 63.512 62.300 -0.500 0.000 1.141 294 V CB -0.748 30.723 31.823 -0.587 0.000 0.743 294 V HN 0.448 nan 8.190 nan 0.000 0.492 295 L N -0.211 120.948 121.223 -0.108 0.000 2.591 295 L HA 0.305 4.645 4.340 0.000 0.000 0.228 295 L C 0.836 177.660 176.870 -0.077 0.000 1.133 295 L CA -0.185 54.631 54.840 -0.040 0.000 0.880 295 L CB -0.269 41.721 42.059 -0.115 0.000 1.033 295 L HN 0.321 nan 8.230 nan 0.000 0.450 296 R N -1.250 119.191 120.500 -0.098 0.000 3.188 296 R HA -0.148 4.192 4.340 0.000 0.000 0.247 296 R C -2.235 174.012 176.300 -0.090 0.000 0.918 296 R CA 0.033 56.062 56.100 -0.118 0.000 0.629 296 R CB -2.206 27.928 30.300 -0.277 0.000 1.087 296 R HN 0.248 nan 8.270 nan 0.000 0.462 297 P HA 0.016 nan 4.420 nan 0.000 0.271 297 P C 0.708 177.927 177.300 -0.136 0.000 1.238 297 P CA -0.207 62.848 63.100 -0.075 0.000 0.794 297 P CB 0.528 32.251 31.700 0.038 0.000 0.959 298 D N -0.925 119.337 120.400 -0.231 0.000 2.327 298 D HA 0.124 4.764 4.640 0.000 0.000 0.205 298 D C 0.168 176.360 176.300 -0.180 0.000 0.989 298 D CA 0.870 54.783 54.000 -0.146 0.000 0.873 298 D CB 0.565 41.143 40.800 -0.369 0.000 0.955 298 D HN 0.057 nan 8.370 nan 0.000 0.515 299 V N 0.308 120.116 119.914 -0.177 0.000 3.088 299 V HA 0.407 4.527 4.120 0.000 0.000 0.272 299 V C -2.164 173.983 176.094 0.088 0.000 1.611 299 V CA -0.950 61.291 62.300 -0.099 0.000 0.990 299 V CB 1.668 33.513 31.823 0.036 0.000 1.234 299 V HN 0.139 nan 8.190 nan 0.000 0.453 300 W N 6.221 127.565 121.300 0.074 0.000 2.957 300 W HA 0.880 5.540 4.660 0.000 0.000 0.336 300 W C -2.051 174.541 176.519 0.121 0.000 1.087 300 W CA -1.334 56.020 57.345 0.015 0.000 1.235 300 W CB 0.671 30.130 29.460 -0.002 0.000 1.399 300 W HN 0.483 nan 8.180 nan 0.000 0.480 304 G N 3.786 112.525 108.800 -0.101 0.000 2.721 304 G HA2 0.664 4.624 3.960 0.000 0.000 0.296 304 G HA3 0.664 4.624 3.960 0.000 0.000 0.296 304 G C -1.035 174.003 174.900 0.230 0.000 1.383 304 G CA -0.585 44.457 45.100 -0.096 0.000 0.788 304 G HN 0.626 nan 8.290 nan 0.000 0.500 305 H N -2.324 116.912 119.070 0.277 0.000 2.509 305 H HA 0.771 5.327 4.556 0.000 0.000 0.359 305 H C 0.510 175.847 175.328 0.015 0.000 1.253 305 H CA -0.699 55.415 56.048 0.110 0.000 1.373 305 H CB 1.166 30.813 29.762 -0.192 0.000 1.555 305 H HN 0.968 nan 8.280 nan 0.000 0.586 306 C N -0.445 118.942 119.300 0.145 0.000 3.320 306 C HA 0.874 5.334 4.460 0.000 0.000 0.335 306 C C 0.339 175.365 174.990 0.061 0.000 1.430 306 C CA -0.545 58.531 59.018 0.096 0.000 1.271 306 C CB 1.057 28.818 27.740 0.035 0.000 1.609 306 C HN 1.245 nan 8.230 nan 0.000 0.457 307 G N 0.306 109.147 108.800 0.068 0.000 2.335 307 G HA2 0.599 4.559 3.960 0.000 0.000 0.316 307 G HA3 0.599 4.559 3.960 0.000 0.000 0.316 307 G C 0.186 175.116 174.900 0.051 0.000 1.129 307 G CA 0.098 45.251 45.100 0.088 0.000 0.899 307 G HN 1.533 nan 8.290 nan 0.000 0.448 308 G N 0.960 109.783 108.800 0.038 0.000 2.355 308 G HA2 0.402 4.362 3.960 0.000 0.000 0.276 308 G HA3 0.402 4.362 3.960 0.000 0.000 0.276 308 G C 0.735 175.682 174.900 0.079 0.000 1.198 308 G CA -0.564 44.547 45.100 0.019 0.000 0.876 308 G HN 0.582 nan 8.290 nan 0.000 0.478 309 L N 1.843 123.107 121.223 0.068 0.000 2.585 309 L HA 0.261 4.601 4.340 0.000 0.000 0.226 309 L C 0.812 177.798 176.870 0.194 0.000 1.113 309 L CA -0.027 54.904 54.840 0.152 0.000 0.876 309 L CB -0.088 42.035 42.059 0.106 0.000 1.072 309 L HN 0.250 nan 8.230 nan 0.000 0.468 310 R N 0.715 121.257 120.500 0.071 0.000 2.346 310 R HA 0.099 4.439 4.340 0.000 0.000 0.311 310 R C 1.079 177.253 176.300 -0.210 0.000 0.983 310 R CA -0.345 55.766 56.100 0.017 0.000 0.880 310 R CB 1.282 31.573 30.300 -0.015 0.000 1.100 310 R HN -0.059 nan 8.270 nan 0.000 0.453 311 E N 2.104 122.119 120.200 -0.309 0.000 2.114 311 E HA -0.211 4.139 4.350 0.000 0.000 0.199 311 E C 0.744 177.142 176.600 -0.337 0.000 1.008 311 E CA 2.295 58.329 56.400 -0.611 0.000 0.810 311 E CB 0.275 29.895 29.700 -0.133 0.000 0.739 311 E HN 0.559 nan 8.360 nan 0.000 0.456 312 S N -0.262 115.331 115.700 -0.179 0.000 2.607 312 S HA -0.030 4.440 4.470 0.000 0.000 0.224 312 S C 0.797 175.318 174.600 -0.131 0.000 0.969 312 S CA -0.116 58.007 58.200 -0.128 0.000 0.927 312 S CB -0.144 63.010 63.200 -0.076 0.000 0.772 312 S HN 0.206 nan 8.310 nan 0.000 0.533 313 Q N 0.963 120.671 119.800 -0.154 0.000 2.259 313 Q HA 0.692 5.032 4.340 0.000 0.000 0.246 313 Q C -0.492 175.419 176.000 -0.148 0.000 0.920 313 Q CA -0.345 55.380 55.803 -0.130 0.000 0.895 313 Q CB 1.437 30.111 28.738 -0.107 0.000 1.220 313 Q HN 0.458 nan 8.270 nan 0.000 0.439 314 A N 2.447 125.181 122.820 -0.143 0.000 2.340 314 A HA 0.524 4.844 4.320 0.000 0.000 0.331 314 A C -0.347 177.147 177.584 -0.149 0.000 1.140 314 A CA -0.816 51.123 52.037 -0.165 0.000 0.801 314 A CB 0.671 19.559 19.000 -0.186 0.000 1.234 314 A HN 0.772 nan 8.150 nan 0.000 0.469 315 I N 1.495 121.982 120.570 -0.139 0.000 2.752 315 I HA 0.246 4.416 4.170 0.000 0.000 0.289 315 I C 1.477 177.563 176.117 -0.051 0.000 1.197 315 I CA 1.983 63.243 61.300 -0.065 0.000 1.432 315 I CB 0.473 38.471 38.000 -0.004 0.000 1.359 315 I HN 1.103 nan 8.210 nan 0.000 0.571 316 G N 3.990 112.772 108.800 -0.030 0.000 2.213 316 G HA2 -0.195 3.765 3.960 0.000 0.000 0.226 316 G HA3 -0.195 3.765 3.960 0.000 0.000 0.226 316 G C 0.024 174.680 174.900 -0.407 0.000 0.992 316 G CA -0.446 44.594 45.100 -0.100 0.000 0.632 316 G HN 0.569 nan 8.290 nan 0.000 0.511 317 D N -0.066 120.132 120.400 -0.336 0.000 2.360 317 D HA 0.547 5.187 4.640 0.000 0.000 0.242 317 D C 0.099 176.095 176.300 -0.508 0.000 1.184 317 D CA 0.341 54.093 54.000 -0.413 0.000 0.930 317 D CB 0.319 41.002 40.800 -0.195 0.000 1.161 317 D HN 0.199 nan 8.370 nan 0.000 0.447 318 Y N -0.771 119.503 120.300 -0.043 0.000 2.446 318 Y HA 0.478 5.028 4.550 0.000 0.000 0.338 318 Y C 0.140 176.023 175.900 -0.028 0.000 1.055 318 Y CA -0.965 57.103 58.100 -0.053 0.000 1.101 318 Y CB 1.453 39.888 38.460 -0.041 0.000 1.221 318 Y HN -0.085 nan 8.280 nan 0.000 0.460 319 V N 4.495 124.501 119.914 0.154 0.000 2.444 319 V HA 0.324 4.444 4.120 0.000 0.000 0.294 319 V C -1.047 175.097 176.094 0.082 0.000 1.022 319 V CA -0.767 61.576 62.300 0.071 0.000 0.850 319 V CB 1.701 33.536 31.823 0.020 0.000 0.992 319 V HN 0.539 nan 8.190 nan 0.000 0.426 320 L N 5.567 126.821 121.223 0.053 0.000 2.265 320 L HA 0.829 5.169 4.340 0.000 0.000 0.289 320 L C 0.515 177.372 176.870 -0.022 0.000 1.033 320 L CA -0.071 54.804 54.840 0.058 0.000 0.814 320 L CB 1.013 43.129 42.059 0.095 0.000 1.203 320 L HN 0.732 nan 8.230 nan 0.000 0.423 321 A N 3.698 126.508 122.820 -0.017 0.000 2.409 321 A HA 0.386 4.706 4.320 0.000 0.000 0.267 321 A C 0.336 177.867 177.584 -0.088 0.000 1.127 321 A CA 0.109 52.060 52.037 -0.142 0.000 0.795 321 A CB -0.177 18.677 19.000 -0.244 0.000 1.061 321 A HN 0.965 nan 8.150 nan 0.000 0.502 322 H N 0.412 119.352 119.070 -0.216 0.000 2.755 322 H HA 0.634 5.190 4.556 0.000 0.000 0.273 322 H C -0.117 175.092 175.328 -0.199 0.000 1.055 322 H CA -0.215 55.744 56.048 -0.148 0.000 1.191 322 H CB -0.431 29.279 29.762 -0.087 0.000 1.536 322 H HN 0.985 nan 8.280 nan 0.000 0.529 323 A N -0.166 122.585 122.820 -0.114 0.000 2.567 323 A HA 0.574 4.894 4.320 0.000 0.000 0.291 323 A C -2.219 175.060 177.584 -0.510 0.000 1.048 323 A CA -0.886 50.995 52.037 -0.260 0.000 0.661 323 A CB 0.663 19.542 19.000 -0.202 0.000 1.288 323 A HN 0.143 nan 8.150 nan 0.000 0.424 324 Y N -0.486 119.808 120.300 -0.010 0.000 2.442 324 Y HA 0.607 5.157 4.550 0.000 0.000 0.344 324 Y C -0.335 175.517 175.900 -0.080 0.000 0.976 324 Y CA -0.706 57.364 58.100 -0.050 0.000 1.040 324 Y CB 2.162 40.580 38.460 -0.069 0.000 1.228 324 Y HN 0.629 nan 8.280 nan 0.000 0.451 325 L N 4.346 125.586 121.223 0.028 0.000 2.259 325 L HA 0.518 4.858 4.340 0.000 0.000 0.288 325 L C -0.414 176.432 176.870 -0.040 0.000 1.051 325 L CA -0.689 54.133 54.840 -0.031 0.000 0.824 325 L CB 0.375 42.377 42.059 -0.096 0.000 1.206 325 L HN 0.536 nan 8.230 nan 0.000 0.429 326 R N 3.800 124.276 120.500 -0.040 0.000 2.429 326 R HA 0.184 4.524 4.340 0.000 0.000 0.302 326 R C -0.547 175.675 176.300 -0.130 0.000 1.268 326 R CA 0.037 56.087 56.100 -0.085 0.000 1.090 326 R CB 0.017 30.266 30.300 -0.085 0.000 1.102 326 R HN 0.550 nan 8.270 nan 0.000 0.522 327 D N 0.912 121.202 120.400 -0.184 0.000 2.643 327 D HA -0.027 4.613 4.640 0.000 0.000 0.244 327 D C 0.268 176.257 176.300 -0.518 0.000 1.257 327 D CA 0.168 53.983 54.000 -0.309 0.000 0.831 327 D CB 0.598 41.304 40.800 -0.156 0.000 1.043 327 D HN 0.469 nan 8.370 nan 0.000 0.488 328 D N -0.945 119.219 120.400 -0.392 0.000 2.346 328 D HA -0.106 4.534 4.640 0.000 0.000 0.206 328 D C 0.861 177.020 176.300 -0.234 0.000 1.001 328 D CA 0.369 54.196 54.000 -0.289 0.000 0.871 328 D CB 0.007 40.706 40.800 -0.169 0.000 0.943 328 D HN 0.121 nan 8.370 nan 0.000 0.518 329 H N -0.420 118.637 119.070 -0.020 0.000 5.083 329 H HA -0.214 4.342 4.556 0.000 0.000 0.082 329 H C 1.866 177.183 175.328 -0.020 0.000 0.560 329 H CA 1.380 57.420 56.048 -0.014 0.000 1.129 329 H CB -1.620 28.142 29.762 -0.000 0.000 0.554 329 H HN 0.257 nan 8.280 nan 0.000 0.676 330 V N 1.490 121.453 119.914 0.081 0.000 2.660 330 V HA -0.185 3.935 4.120 0.000 0.000 0.257 330 V C 2.113 178.214 176.094 0.011 0.000 1.088 330 V CA 2.378 64.700 62.300 0.036 0.000 1.106 330 V CB -0.397 31.425 31.823 -0.002 0.000 0.686 330 V HN 0.373 nan 8.190 nan 0.000 0.481 331 L N -1.011 120.207 121.223 -0.008 0.000 2.906 331 L HA 0.220 4.560 4.340 0.000 0.000 0.255 331 L C 1.578 178.441 176.870 -0.012 0.000 1.166 331 L CA -0.063 54.763 54.840 -0.023 0.000 0.977 331 L CB 0.104 42.125 42.059 -0.063 0.000 1.313 331 L HN 0.198 nan 8.230 nan 0.000 0.549 332 D N 1.310 121.718 120.400 0.013 0.000 2.158 332 D HA -0.203 4.437 4.640 0.000 0.000 0.197 332 D C 2.186 178.493 176.300 0.011 0.000 0.995 332 D CA 1.525 55.537 54.000 0.019 0.000 0.846 332 D CB 0.178 41.011 40.800 0.055 0.000 0.941 332 D HN 0.351 nan 8.370 nan 0.000 0.456 333 A N 0.409 123.237 122.820 0.014 0.000 1.873 333 A HA -0.108 4.212 4.320 0.000 0.000 0.215 333 A C 2.381 179.970 177.584 0.008 0.000 1.186 333 A CA 1.937 53.981 52.037 0.011 0.000 0.616 333 A CB -0.657 18.352 19.000 0.015 0.000 0.823 333 A HN 0.238 nan 8.150 nan 0.000 0.442 334 V N -3.986 115.930 119.914 0.004 0.000 2.951 334 V HA 0.322 4.442 4.120 0.000 0.000 0.255 334 V C 0.702 176.794 176.094 -0.004 0.000 1.088 334 V CA 0.808 63.109 62.300 0.002 0.000 1.109 334 V CB -0.242 31.580 31.823 -0.002 0.000 0.724 334 V HN 0.298 nan 8.190 nan 0.000 0.471 335 L N 1.802 123.017 121.223 -0.013 0.000 2.514 335 L HA 0.666 5.006 4.340 0.000 0.000 0.257 335 L C -2.830 174.024 176.870 -0.027 0.000 1.101 335 L CA -1.859 52.969 54.840 -0.019 0.000 0.911 335 L CB 1.300 43.333 42.059 -0.043 0.000 1.162 335 L HN 0.003 nan 8.230 nan 0.000 0.477 336 P HA 0.045 nan 4.420 nan 0.000 0.264 336 P C -2.102 175.183 177.300 -0.025 0.000 1.173 336 P CA -0.578 62.516 63.100 -0.010 0.000 0.761 336 P CB 0.158 31.856 31.700 -0.003 0.000 0.794 337 P HA -0.155 nan 4.420 nan 0.000 0.225 337 P C 0.709 177.993 177.300 -0.027 0.000 1.148 337 P CA 1.296 64.381 63.100 -0.025 0.000 0.779 337 P CB -0.185 31.513 31.700 -0.003 0.000 0.780 338 D N -1.636 118.753 120.400 -0.019 0.000 2.340 338 D HA -0.034 4.606 4.640 0.000 0.000 0.220 338 D C 0.397 176.684 176.300 -0.023 0.000 1.039 338 D CA 0.195 54.186 54.000 -0.016 0.000 0.866 338 D CB -0.045 40.752 40.800 -0.005 0.000 0.913 338 D HN 0.094 nan 8.370 nan 0.000 0.523 339 I N 3.610 124.157 120.570 -0.039 0.000 2.396 339 I HA 0.163 4.333 4.170 0.000 0.000 0.289 339 I C -1.994 174.059 176.117 -0.106 0.000 1.056 339 I CA -2.371 58.899 61.300 -0.049 0.000 1.365 339 I CB 0.481 38.452 38.000 -0.049 0.000 1.407 339 I HN -0.139 nan 8.210 nan 0.000 0.509 340 P HA 0.205 nan 4.420 nan 0.000 0.271 340 P C -0.712 176.472 177.300 -0.194 0.000 1.220 340 P CA -0.234 62.813 63.100 -0.088 0.000 0.768 340 P CB 1.165 32.850 31.700 -0.023 0.000 0.848 341 I N 6.053 126.515 120.570 -0.180 0.000 2.306 341 I HA 0.259 4.429 4.170 0.000 0.000 0.288 341 I C -1.246 174.914 176.117 0.072 0.000 1.036 341 I CA -2.629 58.536 61.300 -0.225 0.000 1.221 341 I CB 0.471 38.343 38.000 -0.214 0.000 1.385 341 I HN 0.282 nan 8.210 nan 0.000 0.472 342 P HA 0.327 nan 4.420 nan 0.000 0.279 342 P C -0.302 177.168 177.300 0.283 0.000 1.282 342 P CA -0.355 62.853 63.100 0.180 0.000 0.788 342 P CB 1.140 32.934 31.700 0.157 0.000 1.139 343 S N -0.436 115.359 115.700 0.158 0.000 2.608 343 S HA 0.462 4.932 4.470 0.000 0.000 0.291 343 S C 0.105 174.701 174.600 -0.006 0.000 1.146 343 S CA -0.565 57.707 58.200 0.120 0.000 1.043 343 S CB 0.368 63.620 63.200 0.086 0.000 1.037 343 S HN 0.224 nan 8.310 nan 0.000 0.520 344 I N 2.845 123.342 120.570 -0.122 0.000 2.306 344 I HA 0.259 4.429 4.170 0.000 0.000 0.288 344 I C 1.348 177.423 176.117 -0.070 0.000 1.036 344 I CA -0.621 60.590 61.300 -0.149 0.000 1.221 344 I CB -0.132 37.694 38.000 -0.291 0.000 1.385 344 I HN 0.791 nan 8.210 nan 0.000 0.472 345 A N 5.856 128.653 122.820 -0.038 0.000 1.903 345 A HA -0.230 4.090 4.320 0.000 0.000 0.219 345 A C 1.963 179.539 177.584 -0.012 0.000 1.191 345 A CA 1.831 53.856 52.037 -0.020 0.000 0.638 345 A CB -0.307 18.683 19.000 -0.017 0.000 0.823 345 A HN 0.675 nan 8.150 nan 0.000 0.451 346 E N -0.339 119.850 120.200 -0.017 0.000 2.049 346 E HA -0.151 4.199 4.350 0.000 0.000 0.198 346 E C 1.999 178.604 176.600 0.009 0.000 1.007 346 E CA 1.490 57.890 56.400 0.000 0.000 0.809 346 E CB -0.737 28.962 29.700 -0.002 0.000 0.749 346 E HN 0.384 nan 8.360 nan 0.000 0.450 347 V N 1.174 121.080 119.914 -0.014 0.000 2.427 347 V HA -0.241 3.879 4.120 0.000 0.000 0.248 347 V C 2.235 178.353 176.094 0.041 0.000 1.051 347 V CA 1.538 63.843 62.300 0.008 0.000 1.048 347 V CB -0.538 31.266 31.823 -0.031 0.000 0.666 347 V HN 0.235 nan 8.190 nan 0.000 0.456 348 Q N 0.281 120.101 119.800 0.033 0.000 2.020 348 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 348 Q C 2.430 178.482 176.000 0.088 0.000 0.982 348 Q CA 1.694 57.533 55.803 0.060 0.000 0.838 348 Q CB -0.417 28.341 28.738 0.033 0.000 0.899 348 Q HN 0.600 nan 8.270 nan 0.000 0.423 349 R N 0.444 120.982 120.500 0.062 0.000 2.083 349 R HA -0.129 4.211 4.340 0.000 0.000 0.237 349 R C 2.359 178.735 176.300 0.127 0.000 1.137 349 R CA 1.413 57.569 56.100 0.093 0.000 0.951 349 R CB -0.539 29.794 30.300 0.055 0.000 0.851 349 R HN 0.275 nan 8.270 nan 0.000 0.434 350 A N 1.037 123.907 122.820 0.084 0.000 1.883 350 A HA -0.175 4.145 4.320 0.000 0.000 0.217 350 A C 2.037 179.662 177.584 0.069 0.000 1.186 350 A CA 1.236 53.314 52.037 0.069 0.000 0.624 350 A CB -0.486 18.548 19.000 0.056 0.000 0.822 350 A HN 0.124 nan 8.150 nan 0.000 0.444 351 L N -1.947 119.327 121.223 0.085 0.000 2.046 351 L HA -0.122 4.218 4.340 0.000 0.000 0.208 351 L C 2.327 179.245 176.870 0.080 0.000 1.077 351 L CA 1.919 56.803 54.840 0.074 0.000 0.747 351 L CB -1.423 40.694 42.059 0.097 0.000 0.896 351 L HN 0.607 nan 8.230 nan 0.000 0.432 352 Y N 0.637 120.940 120.300 0.005 0.000 2.133 352 Y HA -0.239 4.311 4.550 0.000 0.000 0.287 352 Y C 2.383 178.282 175.900 -0.002 0.000 1.134 352 Y CA 1.885 59.987 58.100 0.003 0.000 1.133 352 Y CB -0.135 38.331 38.460 0.010 0.000 0.987 352 Y HN 0.266 nan 8.280 nan 0.000 0.502 353 D N 0.129 120.578 120.400 0.081 0.000 2.117 353 D HA -0.181 4.459 4.640 0.000 0.000 0.197 353 D C 2.278 178.534 176.300 -0.074 0.000 0.987 353 D CA 1.529 55.523 54.000 -0.009 0.000 0.829 353 D CB -0.741 40.096 40.800 0.062 0.000 0.961 353 D HN 0.464 nan 8.370 nan 0.000 0.460 354 A N 0.303 123.094 122.820 -0.047 0.000 2.024 354 A HA -0.169 4.151 4.320 0.000 0.000 0.220 354 A C 2.306 179.821 177.584 -0.116 0.000 1.164 354 A CA 1.970 53.968 52.037 -0.066 0.000 0.643 354 A CB -0.750 18.220 19.000 -0.050 0.000 0.806 354 A HN 0.232 nan 8.150 nan 0.000 0.451 355 T N -0.484 113.971 114.554 -0.165 0.000 2.896 355 T HA -0.055 4.295 4.350 0.000 0.000 0.263 355 T C 1.916 176.504 174.700 -0.187 0.000 1.050 355 T CA 1.418 63.391 62.100 -0.212 0.000 1.140 355 T CB -0.076 68.650 68.868 -0.237 0.000 0.877 355 T HN 0.528 nan 8.240 nan 0.000 0.457 356 K N 0.806 121.064 120.400 -0.236 0.000 2.002 356 K HA 0.028 4.348 4.320 0.000 0.000 0.209 356 K C 2.219 178.761 176.600 -0.096 0.000 1.048 356 K CA 1.048 57.224 56.287 -0.184 0.000 0.930 356 K CB -0.402 31.979 32.500 -0.199 0.000 0.714 356 K HN 0.250 nan 8.250 nan 0.000 0.438 357 L N 0.591 121.766 121.223 -0.080 0.000 1.943 357 L HA -0.244 4.096 4.340 0.000 0.000 0.215 357 L C 2.438 179.285 176.870 -0.038 0.000 1.074 357 L CA 1.328 56.141 54.840 -0.046 0.000 0.759 357 L CB -0.850 41.188 42.059 -0.036 0.000 0.888 357 L HN 0.013 nan 8.230 nan 0.000 0.433 358 V N -0.996 118.888 119.914 -0.050 0.000 2.332 358 V HA -0.271 3.849 4.120 0.000 0.000 0.248 358 V C 2.504 178.589 176.094 -0.016 0.000 1.055 358 V CA 2.044 64.321 62.300 -0.039 0.000 1.038 358 V CB -0.451 31.334 31.823 -0.063 0.000 0.651 358 V HN 0.456 nan 8.190 nan 0.000 0.450 359 S N -0.130 115.558 115.700 -0.020 0.000 2.607 359 S HA 0.144 4.614 4.470 0.000 0.000 0.224 359 S C 1.395 176.007 174.600 0.019 0.000 0.969 359 S CA 0.592 58.810 58.200 0.031 0.000 0.927 359 S CB -0.846 62.390 63.200 0.060 0.000 0.772 359 S HN 1.078 nan 8.310 nan 0.000 0.533 360 G N 2.002 110.802 108.800 -0.002 0.000 2.386 360 G HA2 -0.258 3.702 3.960 0.000 0.000 0.295 360 G HA3 -0.258 3.702 3.960 0.000 0.000 0.295 360 G C -0.128 174.771 174.900 -0.002 0.000 0.979 360 G CA 0.281 45.380 45.100 -0.001 0.000 1.193 360 G HN 0.575 nan 8.290 nan 0.000 0.508 361 R N 0.246 120.737 120.500 -0.015 0.000 3.107 361 R HA 0.215 4.555 4.340 0.000 0.000 0.251 361 R C -2.701 173.580 176.300 -0.030 0.000 1.818 361 R CA -1.447 54.644 56.100 -0.015 0.000 1.228 361 R CB 1.958 32.253 30.300 -0.009 0.000 1.459 361 R HN 0.228 nan 8.270 nan 0.000 0.520 362 P HA 0.090 nan 4.420 nan 0.000 0.288 362 P C 0.975 178.276 177.300 0.002 0.000 1.291 362 P CA 0.392 63.484 63.100 -0.013 0.000 0.766 362 P CB 0.554 32.254 31.700 -0.001 0.000 1.242 363 G N 0.670 109.484 108.800 0.023 0.000 2.704 363 G HA2 -0.311 3.649 3.960 0.000 0.000 0.344 363 G HA3 -0.311 3.649 3.960 0.000 0.000 0.344 363 G C 0.479 175.424 174.900 0.074 0.000 1.200 363 G CA 1.187 46.316 45.100 0.048 0.000 0.962 363 G HN 0.686 nan 8.290 nan 0.000 0.552 364 E N 1.322 121.559 120.200 0.061 0.000 2.812 364 E HA 0.240 4.590 4.350 0.000 0.000 0.211 364 E C 1.321 177.950 176.600 0.048 0.000 0.986 364 E CA 0.785 57.232 56.400 0.078 0.000 1.119 364 E CB -0.082 29.662 29.700 0.073 0.000 1.046 364 E HN 0.779 nan 8.360 nan 0.000 0.474 365 E N 0.913 121.128 120.200 0.025 0.000 2.208 365 E HA -0.099 4.251 4.350 0.000 0.000 0.193 365 E C 2.084 178.691 176.600 0.011 0.000 0.988 365 E CA 1.465 57.874 56.400 0.014 0.000 0.828 365 E CB -0.094 29.610 29.700 0.006 0.000 0.763 365 E HN 0.262 nan 8.360 nan 0.000 0.478 366 V N 0.492 120.405 119.914 -0.001 0.000 2.324 366 V HA -0.302 3.818 4.120 0.000 0.000 0.250 366 V C 2.040 178.151 176.094 0.029 0.000 1.060 366 V CA 1.502 63.794 62.300 -0.015 0.000 1.042 366 V CB -0.632 31.121 31.823 -0.117 0.000 0.650 366 V HN 0.061 nan 8.190 nan 0.000 0.450 367 K N 0.401 120.834 120.400 0.055 0.000 2.207 367 K HA -0.278 4.042 4.320 0.000 0.000 0.208 367 K C 2.217 178.833 176.600 0.027 0.000 1.046 367 K CA 2.402 58.723 56.287 0.056 0.000 0.929 367 K CB -0.437 32.093 32.500 0.051 0.000 0.720 367 K HN 0.735 nan 8.250 nan 0.000 0.463 368 Q N -0.843 118.966 119.800 0.015 0.000 2.432 368 Q HA -0.066 4.274 4.340 0.000 0.000 0.205 368 Q C 1.784 177.776 176.000 -0.014 0.000 0.945 368 Q CA 0.666 56.466 55.803 -0.004 0.000 0.924 368 Q CB 0.223 28.956 28.738 -0.008 0.000 1.016 368 Q HN 0.085 nan 8.270 nan 0.000 0.503 369 R N -0.650 119.854 120.500 0.007 0.000 2.342 369 R HA 0.176 4.516 4.340 0.000 0.000 0.204 369 R C -0.501 175.825 176.300 0.043 0.000 0.882 369 R CA 0.078 56.179 56.100 0.003 0.000 1.041 369 R CB 0.611 30.939 30.300 0.047 0.000 1.188 369 R HN 0.032 nan 8.270 nan 0.000 0.598 370 L N 1.082 122.351 121.223 0.077 0.000 2.329 370 L HA 0.613 4.953 4.340 0.000 0.000 0.279 370 L C -1.272 175.640 176.870 0.071 0.000 1.014 370 L CA -0.721 54.185 54.840 0.110 0.000 0.814 370 L CB 1.591 43.719 42.059 0.116 0.000 1.257 370 L HN -0.033 nan 8.230 nan 0.000 0.424 371 R N 2.184 122.714 120.500 0.051 0.000 2.561 371 R HA 0.669 5.009 4.340 0.000 0.000 0.297 371 R C -1.406 174.880 176.300 -0.022 0.000 0.969 371 R CA -0.281 55.821 56.100 0.004 0.000 0.879 371 R CB 1.702 31.986 30.300 -0.026 0.000 1.178 371 R HN 0.709 nan 8.270 nan 0.000 0.445 372 T N 2.726 117.240 114.554 -0.067 0.000 2.758 372 T HA 0.796 5.146 4.350 0.000 0.000 0.285 372 T C -0.449 174.010 174.700 -0.401 0.000 0.981 372 T CA 0.031 62.033 62.100 -0.163 0.000 0.965 372 T CB 1.411 70.218 68.868 -0.102 0.000 0.927 372 T HN 0.761 nan 8.240 nan 0.000 0.448 373 G N 1.763 110.209 108.800 -0.590 0.000 2.490 373 G HA2 0.485 4.445 3.960 0.000 0.000 0.308 373 G HA3 0.485 4.445 3.960 0.000 0.000 0.308 373 G C -1.048 173.526 174.900 -0.545 0.000 1.286 373 G CA -0.666 43.916 45.100 -0.863 0.000 0.825 373 G HN 0.517 nan 8.290 nan 0.000 0.479 374 T N 0.518 114.974 114.554 -0.162 0.000 2.817 374 T HA 0.522 4.872 4.350 0.000 0.000 0.293 374 T C -0.008 174.602 174.700 -0.150 0.000 0.964 374 T CA -0.048 62.026 62.100 -0.043 0.000 1.085 374 T CB 1.315 70.204 68.868 0.035 0.000 0.921 374 T HN 0.456 nan 8.240 nan 0.000 0.502 375 V N 4.258 124.061 119.914 -0.185 0.000 2.483 375 V HA 0.412 4.532 4.120 0.000 0.000 0.295 375 V C 0.016 176.024 176.094 -0.142 0.000 1.035 375 V CA -0.765 61.442 62.300 -0.155 0.000 0.896 375 V CB 1.951 33.726 31.823 -0.080 0.000 0.986 375 V HN 0.654 nan 8.190 nan 0.000 0.447 376 V N 3.539 123.301 119.914 -0.252 0.000 2.394 376 V HA 0.423 4.543 4.120 0.000 0.000 0.282 376 V C 0.272 176.232 176.094 -0.223 0.000 1.031 376 V CA -0.230 61.889 62.300 -0.302 0.000 0.881 376 V CB 1.692 33.139 31.823 -0.628 0.000 0.982 376 V HN 0.962 nan 8.190 nan 0.000 0.451 377 T N 3.638 118.107 114.554 -0.141 0.000 2.770 377 T HA 0.502 4.852 4.350 0.000 0.000 0.283 377 T C -0.063 174.549 174.700 -0.146 0.000 0.988 377 T CA -0.211 61.815 62.100 -0.123 0.000 0.957 377 T CB 1.466 70.278 68.868 -0.093 0.000 0.930 377 T HN 0.782 nan 8.240 nan 0.000 0.443 378 T N 0.963 115.441 114.554 -0.126 0.000 2.924 378 T HA 0.412 4.762 4.350 0.000 0.000 0.291 378 T C -0.012 174.666 174.700 -0.038 0.000 1.045 378 T CA -0.844 61.201 62.100 -0.092 0.000 1.015 378 T CB 1.253 70.098 68.868 -0.037 0.000 1.103 378 T HN 0.614 nan 8.240 nan 0.000 0.496 379 D N 0.992 121.381 120.400 -0.018 0.000 2.369 379 D HA 0.140 4.780 4.640 0.000 0.000 0.211 379 D C -0.039 176.324 176.300 0.105 0.000 1.077 379 D CA -0.163 53.861 54.000 0.040 0.000 0.842 379 D CB 0.191 41.030 40.800 0.064 0.000 0.947 379 D HN 0.377 nan 8.370 nan 0.000 0.509 380 D N 0.815 121.303 120.400 0.146 0.000 2.473 380 D HA 0.152 4.792 4.640 0.000 0.000 0.226 380 D C 1.238 177.702 176.300 0.273 0.000 1.089 380 D CA -0.588 53.529 54.000 0.196 0.000 0.883 380 D CB 1.152 42.087 40.800 0.225 0.000 1.029 380 D HN -0.078 nan 8.370 nan 0.000 0.517 381 R N 3.108 123.729 120.500 0.201 0.000 2.105 381 R HA -0.028 4.312 4.340 0.000 0.000 0.239 381 R C 0.312 176.706 176.300 0.156 0.000 1.135 381 R CA 1.145 57.376 56.100 0.218 0.000 0.967 381 R CB 0.055 30.430 30.300 0.125 0.000 0.861 381 R HN 0.220 nan 8.270 nan 0.000 0.442 382 N N 1.424 120.166 118.700 0.069 0.000 2.597 382 N HA -0.030 4.710 4.740 0.000 0.000 0.269 382 N C 0.319 175.776 175.510 -0.088 0.000 1.204 382 N CA 0.144 53.149 53.050 -0.075 0.000 0.947 382 N CB -0.021 38.438 38.487 -0.047 0.000 1.258 382 N HN 0.470 nan 8.380 nan 0.000 0.508 383 W N 0.662 122.001 121.300 0.066 0.000 2.392 383 W HA -0.090 4.570 4.660 0.000 0.000 0.279 383 W C 0.456 177.020 176.519 0.075 0.000 1.225 383 W CA 0.323 57.720 57.345 0.086 0.000 1.233 383 W CB -0.597 28.950 29.460 0.143 0.000 1.122 383 W HN 0.056 nan 8.180 nan 0.000 0.561 384 E N 1.521 121.148 120.200 -0.955 0.000 2.209 384 E HA -0.154 4.196 4.350 0.000 0.000 0.196 384 E C 2.196 178.627 176.600 -0.280 0.000 0.993 384 E CA 1.620 57.532 56.400 -0.813 0.000 0.819 384 E CB -0.773 28.395 29.700 -0.885 0.000 0.745 384 E HN 0.312 nan 8.360 nan 0.000 0.477 385 L N 0.066 121.176 121.223 -0.188 0.000 2.549 385 L HA -0.010 4.330 4.340 0.000 0.000 0.229 385 L C 1.018 177.876 176.870 -0.021 0.000 1.158 385 L CA 0.777 55.566 54.840 -0.085 0.000 0.842 385 L CB -0.090 41.931 42.059 -0.063 0.000 0.952 385 L HN 0.021 nan 8.230 nan 0.000 0.452 386 R N -2.252 118.260 120.500 0.021 0.000 2.637 386 R HA 0.054 4.394 4.340 0.000 0.000 0.446 386 R C 0.795 177.134 176.300 0.064 0.000 1.024 386 R CA -0.255 55.871 56.100 0.043 0.000 1.080 386 R CB 0.142 30.478 30.300 0.060 0.000 1.421 386 R HN -0.006 nan 8.270 nan 0.000 0.593 387 Y N 2.480 122.752 120.300 -0.045 0.000 2.069 387 Y HA -0.361 4.189 4.550 0.000 0.000 0.278 387 Y C 2.381 178.214 175.900 -0.112 0.000 1.175 387 Y CA 2.312 60.377 58.100 -0.059 0.000 1.134 387 Y CB -0.351 38.070 38.460 -0.065 0.000 0.965 387 Y HN 0.176 nan 8.280 nan 0.000 0.498 388 S N 0.407 115.924 115.700 -0.304 0.000 2.372 388 S HA -0.334 4.136 4.470 0.000 0.000 0.227 388 S C 2.256 176.667 174.600 -0.315 0.000 1.044 388 S CA 1.687 59.672 58.200 -0.358 0.000 1.050 388 S CB -1.485 61.625 63.200 -0.150 0.000 0.901 388 S HN 0.589 nan 8.310 nan 0.000 0.447 389 A N 1.146 123.850 122.820 -0.193 0.000 2.019 389 A HA 0.067 4.387 4.320 0.000 0.000 0.219 389 A C 2.346 179.833 177.584 -0.162 0.000 1.164 389 A CA 1.658 53.618 52.037 -0.129 0.000 0.644 389 A CB -0.703 18.266 19.000 -0.052 0.000 0.805 389 A HN 0.569 nan 8.150 nan 0.000 0.449 390 S N -0.819 114.713 115.700 -0.280 0.000 2.483 390 S HA 0.272 4.742 4.470 0.000 0.000 0.221 390 S C 2.238 176.502 174.600 -0.561 0.000 1.030 390 S CA 0.515 58.499 58.200 -0.360 0.000 0.925 390 S CB -0.177 62.733 63.200 -0.483 0.000 0.795 390 S HN 0.768 nan 8.310 nan 0.000 0.511 391 A N 2.239 124.588 122.820 -0.785 0.000 1.929 391 A HA -0.219 4.101 4.320 0.000 0.000 0.221 391 A C 2.085 179.548 177.584 -0.201 0.000 1.211 391 A CA 1.937 53.579 52.037 -0.658 0.000 0.657 391 A CB -0.981 17.523 19.000 -0.827 0.000 0.827 391 A HN 0.436 nan 8.150 nan 0.000 0.462 392 L N -0.483 120.648 121.223 -0.152 0.000 2.012 392 L HA -0.162 4.178 4.340 0.000 0.000 0.210 392 L C 2.489 179.384 176.870 0.041 0.000 1.073 392 L CA 2.338 57.154 54.840 -0.040 0.000 0.748 392 L CB -0.587 41.446 42.059 -0.043 0.000 0.891 392 L HN 0.398 nan 8.230 nan 0.000 0.431 393 R N -1.865 118.683 120.500 0.079 0.000 2.092 393 R HA -0.117 4.223 4.340 0.000 0.000 0.231 393 R C 2.173 178.623 176.300 0.250 0.000 1.119 393 R CA 1.332 57.521 56.100 0.148 0.000 0.970 393 R CB -0.416 29.983 30.300 0.165 0.000 0.864 393 R HN 0.259 nan 8.270 nan 0.000 0.440 394 F N 1.171 121.112 119.950 -0.014 0.000 2.095 394 F HA -0.203 4.324 4.527 0.000 0.000 0.298 394 F C 2.153 177.962 175.800 0.014 0.000 1.104 394 F CA 1.050 59.051 58.000 0.002 0.000 1.232 394 F CB -0.925 38.106 39.000 0.053 0.000 0.987 394 F HN 0.141 nan 8.300 nan 0.000 0.475 395 N N -0.017 118.819 118.700 0.226 0.000 2.080 395 N HA -0.168 4.572 4.740 0.000 0.000 0.189 395 N C 1.928 177.488 175.510 0.082 0.000 1.036 395 N CA 0.599 53.726 53.050 0.129 0.000 0.846 395 N CB -0.151 38.391 38.487 0.092 0.000 1.015 395 N HN 0.050 nan 8.380 nan 0.000 0.423 396 L N 1.249 122.516 121.223 0.072 0.000 2.129 396 L HA -0.146 4.194 4.340 0.000 0.000 0.212 396 L C 2.274 179.165 176.870 0.036 0.000 1.087 396 L CA 1.665 56.533 54.840 0.046 0.000 0.757 396 L CB -0.789 41.295 42.059 0.042 0.000 0.896 396 L HN 0.280 nan 8.230 nan 0.000 0.434 397 S N -1.836 113.887 115.700 0.038 0.000 2.556 397 S HA 0.069 4.539 4.470 0.000 0.000 0.216 397 S C 0.707 175.312 174.600 0.009 0.000 0.970 397 S CA -0.465 57.740 58.200 0.009 0.000 0.912 397 S CB 0.004 63.192 63.200 -0.020 0.000 0.790 397 S HN 0.409 nan 8.310 nan 0.000 0.504 398 R N 0.545 121.061 120.500 0.027 0.000 3.525 398 R HA -0.122 4.218 4.340 0.000 0.000 0.276 398 R C 0.327 176.623 176.300 -0.007 0.000 1.116 398 R CA 0.768 56.884 56.100 0.027 0.000 0.745 398 R CB -3.088 27.234 30.300 0.037 0.000 1.185 398 R HN 0.746 nan 8.270 nan 0.000 0.454 399 A N -0.007 122.787 122.820 -0.044 0.000 2.561 399 A HA 0.251 4.571 4.320 0.000 0.000 0.234 399 A C 1.469 178.994 177.584 -0.097 0.000 1.055 399 A CA 0.555 52.506 52.037 -0.144 0.000 0.756 399 A CB 0.603 19.394 19.000 -0.349 0.000 0.986 399 A HN 0.151 nan 8.150 nan 0.000 0.505 400 V N 1.189 121.028 119.914 -0.126 0.000 3.484 400 V HA 0.500 4.620 4.120 0.000 0.000 0.252 400 V C 0.869 176.907 176.094 -0.092 0.000 1.282 400 V CA 1.501 63.746 62.300 -0.091 0.000 1.104 400 V CB 0.125 31.882 31.823 -0.110 0.000 0.868 400 V HN 1.356 nan 8.190 nan 0.000 0.457 401 A N -0.313 122.422 122.820 -0.142 0.000 2.612 401 A HA 0.772 5.092 4.320 0.000 0.000 0.293 401 A C -1.766 175.687 177.584 -0.219 0.000 1.075 401 A CA -0.322 51.639 52.037 -0.127 0.000 0.680 401 A CB 1.774 20.729 19.000 -0.074 0.000 1.279 401 A HN 0.116 nan 8.150 nan 0.000 0.411 402 I N 1.310 121.757 120.570 -0.204 0.000 2.582 402 I HA 0.607 4.777 4.170 0.000 0.000 0.292 402 I C -1.612 174.419 176.117 -0.142 0.000 1.066 402 I CA -0.335 60.784 61.300 -0.301 0.000 1.053 402 I CB 1.780 39.427 38.000 -0.589 0.000 1.241 402 I HN 0.959 nan 8.210 nan 0.000 0.421 406 S N 1.372 117.013 115.700 -0.098 0.000 2.435 406 S HA -0.362 4.108 4.470 0.000 0.000 0.250 406 S C 2.112 176.516 174.600 -0.327 0.000 1.065 406 S CA 2.315 60.477 58.200 -0.063 0.000 1.243 406 S CB -0.751 62.543 63.200 0.158 0.000 1.158 406 S HN 0.480 nan 8.310 nan 0.000 0.430 407 A N 0.640 123.239 122.820 -0.367 0.000 1.948 407 A HA -0.176 4.144 4.320 0.000 0.000 0.220 407 A C 2.324 179.611 177.584 -0.494 0.000 1.177 407 A CA 2.381 54.029 52.037 -0.647 0.000 0.636 407 A CB -1.392 17.448 19.000 -0.266 0.000 0.815 407 A HN 0.592 nan 8.150 nan 0.000 0.449 408 T N 0.339 114.699 114.554 -0.324 0.000 2.737 408 T HA -0.078 4.272 4.350 0.000 0.000 0.265 408 T C 1.814 176.349 174.700 -0.274 0.000 1.038 408 T CA 1.325 63.266 62.100 -0.265 0.000 1.144 408 T CB -0.271 68.465 68.868 -0.220 0.000 0.866 408 T HN 0.321 nan 8.240 nan 0.000 0.434 409 I N 1.893 122.283 120.570 -0.300 0.000 2.163 409 I HA -0.156 4.014 4.170 0.000 0.000 0.243 409 I C 2.950 179.015 176.117 -0.087 0.000 1.085 409 I CA 1.314 62.465 61.300 -0.248 0.000 1.347 409 I CB -1.601 36.260 38.000 -0.232 0.000 1.044 409 I HN 0.198 nan 8.210 nan 0.000 0.408 410 A N 0.913 123.515 122.820 -0.363 0.000 1.877 410 A HA -0.138 4.182 4.320 0.000 0.000 0.216 410 A C 2.581 179.702 177.584 -0.771 0.000 1.186 410 A CA 2.146 53.719 52.037 -0.774 0.000 0.620 410 A CB -0.858 17.485 19.000 -1.096 0.000 0.822 410 A HN 0.423 nan 8.150 nan 0.000 0.443 411 A N -1.299 121.223 122.820 -0.496 0.000 1.933 411 A HA -0.180 4.140 4.320 0.000 0.000 0.218 411 A C 2.130 179.625 177.584 -0.148 0.000 1.175 411 A CA 1.658 53.503 52.037 -0.319 0.000 0.628 411 A CB -0.437 18.403 19.000 -0.267 0.000 0.814 411 A HN 0.521 nan 8.150 nan 0.000 0.444 412 Q N -0.629 119.136 119.800 -0.059 0.000 2.119 412 Q HA -0.099 4.241 4.340 0.000 0.000 0.201 412 Q C 2.253 178.457 176.000 0.341 0.000 0.972 412 Q CA 1.452 57.329 55.803 0.124 0.000 0.847 412 Q CB -0.837 28.084 28.738 0.304 0.000 0.903 412 Q HN 0.655 nan 8.270 nan 0.000 0.433 413 G N -0.070 108.975 108.800 0.408 0.000 2.421 413 G HA2 -0.311 3.649 3.960 0.000 0.000 0.216 413 G HA3 -0.311 3.649 3.960 0.000 0.000 0.216 413 G C 1.393 176.404 174.900 0.185 0.000 1.171 413 G CA 0.851 46.111 45.100 0.267 0.000 0.775 413 G HN 0.412 nan 8.290 nan 0.000 0.543 414 Y N 1.476 121.739 120.300 -0.062 0.000 2.128 414 Y HA -0.107 4.443 4.550 0.000 0.000 0.284 414 Y C 3.050 178.910 175.900 -0.068 0.000 1.154 414 Y CA 1.994 60.110 58.100 0.027 0.000 1.149 414 Y CB -0.090 38.327 38.460 -0.071 0.000 0.976 414 Y HN 0.025 nan 8.280 nan 0.000 0.505 415 R N -0.876 119.602 120.500 -0.036 0.000 2.096 415 R HA -0.150 4.190 4.340 0.000 0.000 0.235 415 R C 1.218 177.287 176.300 -0.385 0.000 1.127 415 R CA 1.557 57.462 56.100 -0.324 0.000 0.968 415 R CB -0.515 29.400 30.300 -0.642 0.000 0.861 415 R HN 0.356 nan 8.270 nan 0.000 0.440 416 F N 0.220 120.180 119.950 0.016 0.000 2.641 416 F HA 0.250 4.777 4.527 0.000 0.000 0.302 416 F C 0.134 175.798 175.800 -0.226 0.000 1.098 416 F CA -0.632 57.330 58.000 -0.063 0.000 1.318 416 F CB 0.049 39.121 39.000 0.120 0.000 1.035 416 F HN -0.211 nan 8.300 nan 0.000 0.551 417 R N -0.194 120.263 120.500 -0.073 0.000 3.267 417 R HA -0.123 4.217 4.340 0.000 0.000 0.254 417 R C -1.466 174.741 176.300 -0.155 0.000 0.993 417 R CA 0.073 56.102 56.100 -0.117 0.000 0.670 417 R CB -2.454 27.766 30.300 -0.134 0.000 1.125 417 R HN 0.058 nan 8.270 nan 0.000 0.434 418 V N 0.851 120.641 119.914 -0.207 0.000 2.409 418 V HA 0.369 4.489 4.120 0.000 0.000 0.290 418 V C -1.956 173.915 176.094 -0.371 0.000 1.017 418 V CA -2.182 59.851 62.300 -0.446 0.000 0.841 418 V CB 2.304 33.526 31.823 -1.001 0.000 1.003 418 V HN 0.035 nan 8.190 nan 0.000 0.426 419 P HA 0.082 nan 4.420 nan 0.000 0.264 419 P C -1.308 175.836 177.300 -0.261 0.000 1.179 419 P CA 0.582 63.459 63.100 -0.372 0.000 0.763 419 P CB 0.072 31.539 31.700 -0.388 0.000 0.806 420 Y N 0.440 120.707 120.300 -0.055 0.000 2.644 420 Y HA 0.903 5.453 4.550 0.000 0.000 0.338 420 Y C -0.199 175.806 175.900 0.176 0.000 1.119 420 Y CA -1.418 56.748 58.100 0.109 0.000 1.060 420 Y CB 0.970 39.561 38.460 0.218 0.000 1.294 420 Y HN 0.594 nan 8.280 nan 0.000 0.472 421 G N -0.337 108.736 108.800 0.454 0.000 2.601 421 G HA2 0.537 4.497 3.960 0.000 0.000 0.291 421 G HA3 0.537 4.497 3.960 0.000 0.000 0.291 421 G C -1.992 173.124 174.900 0.361 0.000 1.456 421 G CA -1.027 44.285 45.100 0.353 0.000 0.804 421 G HN 0.702 nan 8.290 nan 0.000 0.499 422 T N 0.506 115.251 114.554 0.319 0.000 2.937 422 T HA 0.528 4.878 4.350 0.000 0.000 0.297 422 T C -1.219 173.601 174.700 0.200 0.000 0.991 422 T CA -0.297 61.966 62.100 0.272 0.000 0.990 422 T CB 1.503 70.582 68.868 0.352 0.000 0.991 422 T HN 0.636 nan 8.240 nan 0.000 0.440 423 L N 5.061 126.399 121.223 0.192 0.000 2.442 423 L HA 0.593 4.933 4.340 0.000 0.000 0.261 423 L C -1.205 175.874 176.870 0.348 0.000 1.000 423 L CA -0.441 54.526 54.840 0.212 0.000 0.882 423 L CB 0.398 42.559 42.059 0.170 0.000 1.207 423 L HN 0.587 nan 8.230 nan 0.000 0.443 424 L N 3.043 124.425 121.223 0.265 0.000 2.400 424 L HA 0.588 4.928 4.340 0.000 0.000 0.264 424 L C -0.368 176.604 176.870 0.169 0.000 1.061 424 L CA -0.766 54.234 54.840 0.267 0.000 0.799 424 L CB 1.718 43.864 42.059 0.146 0.000 1.240 424 L HN 0.602 nan 8.230 nan 0.000 0.461 425 C N 1.328 120.694 119.300 0.109 0.000 2.364 425 C HA 0.505 4.965 4.460 0.000 0.000 0.324 425 C C 0.061 175.085 174.990 0.056 0.000 1.234 425 C CA -0.631 58.389 59.018 0.002 0.000 1.417 425 C CB 0.792 28.477 27.740 -0.091 0.000 2.101 425 C HN 0.494 nan 8.230 nan 0.000 0.466 426 V N 7.022 126.916 119.914 -0.032 0.000 2.434 426 V HA 0.106 4.226 4.120 0.000 0.000 0.281 426 V C 1.397 177.437 176.094 -0.089 0.000 1.005 426 V CA 1.238 63.507 62.300 -0.052 0.000 1.089 426 V CB 0.673 32.454 31.823 -0.070 0.000 0.978 426 V HN 1.050 nan 8.190 nan 0.000 0.474 427 S N 2.072 117.631 115.700 -0.235 0.000 2.540 427 S HA 0.180 4.650 4.470 0.000 0.000 0.218 427 S C 0.262 174.723 174.600 -0.231 0.000 0.977 427 S CA 0.139 58.046 58.200 -0.488 0.000 0.918 427 S CB -0.025 62.498 63.200 -1.128 0.000 0.806 427 S HN 0.954 nan 8.310 nan 0.000 0.496 428 D N -0.175 120.155 120.400 -0.117 0.000 2.808 428 D HA 0.152 4.792 4.640 0.000 0.000 0.294 428 D C -1.895 174.406 176.300 0.002 0.000 1.278 428 D CA -0.624 53.343 54.000 -0.053 0.000 0.756 428 D CB 0.482 41.243 40.800 -0.065 0.000 1.271 428 D HN 0.115 nan 8.370 nan 0.000 0.425 429 K N 0.721 121.138 120.400 0.029 0.000 2.646 429 K HA 0.349 4.669 4.320 0.000 0.000 0.210 429 K C -2.218 174.445 176.600 0.105 0.000 1.020 429 K CA -1.551 54.791 56.287 0.093 0.000 1.040 429 K CB 2.335 34.882 32.500 0.079 0.000 1.253 429 K HN 0.029 nan 8.250 nan 0.000 0.532 430 P HA -0.190 nan 4.420 nan 0.000 0.216 430 P C 0.816 178.073 177.300 -0.073 0.000 1.153 430 P CA 0.939 64.055 63.100 0.026 0.000 0.858 430 P CB 0.272 32.070 31.700 0.162 0.000 0.789 431 L N -2.636 118.555 121.223 -0.053 0.000 2.552 431 L HA -0.034 4.306 4.340 0.000 0.000 0.227 431 L C 0.623 177.148 176.870 -0.574 0.000 1.146 431 L CA 1.500 56.131 54.840 -0.348 0.000 0.858 431 L CB -1.487 40.349 42.059 -0.372 0.000 0.969 431 L HN 0.119 nan 8.230 nan 0.000 0.451 432 H N -1.929 117.108 119.070 -0.055 0.000 2.587 432 H HA 0.494 5.050 4.556 0.000 0.000 0.245 432 H C 1.464 176.764 175.328 -0.046 0.000 1.238 432 H CA 0.164 56.185 56.048 -0.045 0.000 0.963 432 H CB 0.251 29.993 29.762 -0.033 0.000 1.904 432 H HN 0.093 nan 8.280 nan 0.000 0.584 433 G N 0.835 109.630 108.800 -0.009 0.000 2.480 433 G HA2 -0.423 3.537 3.960 0.000 0.000 0.246 433 G HA3 -0.423 3.537 3.960 0.000 0.000 0.246 433 G C 0.869 175.762 174.900 -0.011 0.000 1.073 433 G CA 0.550 45.639 45.100 -0.018 0.000 0.643 433 G HN 0.522 nan 8.290 nan 0.000 0.525 434 E N 1.163 121.370 120.200 0.012 0.000 2.528 434 E HA 0.347 4.697 4.350 0.000 0.000 0.237 434 E C 0.850 177.443 176.600 -0.011 0.000 1.408 434 E CA -0.360 56.041 56.400 0.001 0.000 1.571 434 E CB -0.150 29.553 29.700 0.004 0.000 1.395 434 E HN 0.611 nan 8.360 nan 0.000 0.438 435 I N 1.469 122.021 120.570 -0.030 0.000 2.692 435 I HA 0.024 4.194 4.170 0.000 0.000 0.284 435 I C 0.669 176.756 176.117 -0.051 0.000 1.159 435 I CA 0.633 61.904 61.300 -0.048 0.000 1.423 435 I CB 0.406 38.356 38.000 -0.083 0.000 1.380 435 I HN 0.087 nan 8.210 nan 0.000 0.580 436 K N 5.717 126.080 120.400 -0.062 0.000 2.499 436 K HA 0.659 4.979 4.320 0.000 0.000 0.284 436 K C -1.828 174.709 176.600 -0.104 0.000 1.039 436 K CA -0.916 55.327 56.287 -0.074 0.000 0.873 436 K CB 1.977 34.437 32.500 -0.068 0.000 1.545 436 K HN 0.334 nan 8.250 nan 0.000 0.402 437 L N -0.937 120.209 121.223 -0.128 0.000 2.516 437 L HA 0.492 4.832 4.340 0.000 0.000 0.267 437 L C -3.010 173.712 176.870 -0.248 0.000 0.957 437 L CA -2.225 52.512 54.840 -0.171 0.000 0.860 437 L CB 0.475 42.472 42.059 -0.103 0.000 1.265 437 L HN 0.324 nan 8.230 nan 0.000 0.403 438 P HA 0.274 nan 4.420 nan 0.000 0.255 438 P C 0.941 178.013 177.300 -0.380 0.000 1.161 438 P CA 1.503 64.207 63.100 -0.659 0.000 0.768 438 P CB 0.388 31.356 31.700 -1.219 0.000 0.746 439 G N 1.433 110.120 108.800 -0.188 0.000 2.155 439 G HA2 -0.130 3.830 3.960 0.000 0.000 0.135 439 G HA3 -0.130 3.830 3.960 0.000 0.000 0.135 439 G C -0.255 174.667 174.900 0.037 0.000 1.023 439 G CA -0.260 44.889 45.100 0.082 0.000 0.688 439 G HN 0.607 nan 8.290 nan 0.000 0.499 440 Q N -1.070 118.736 119.800 0.010 0.000 3.177 440 Q HA 0.783 5.123 4.340 0.000 0.000 0.339 440 Q C 0.046 176.056 176.000 0.017 0.000 0.912 440 Q CA -0.261 55.544 55.803 0.004 0.000 0.818 440 Q CB 1.179 29.904 28.738 -0.022 0.000 1.448 440 Q HN 0.997 nan 8.270 nan 0.000 0.489 441 A N 2.163 124.987 122.820 0.007 0.000 2.666 441 A HA 0.353 4.673 4.320 0.000 0.000 0.301 441 A C -0.611 176.985 177.584 0.020 0.000 1.470 441 A CA 0.353 52.395 52.037 0.009 0.000 1.159 441 A CB -1.070 17.930 19.000 0.001 0.000 1.116 441 A HN 0.444 nan 8.150 nan 0.000 0.548 442 N N 1.294 120.017 118.700 0.038 0.000 2.751 442 N HA 0.108 4.848 4.740 0.000 0.000 0.238 442 N C 0.583 176.135 175.510 0.070 0.000 1.351 442 N CA -0.421 52.673 53.050 0.073 0.000 0.751 442 N CB 0.548 39.090 38.487 0.091 0.000 1.342 442 N HN 0.556 nan 8.380 nan 0.000 0.540 443 R N 1.285 121.774 120.500 -0.018 0.000 2.105 443 R HA -0.035 4.305 4.340 0.000 0.000 0.239 443 R C 0.687 176.880 176.300 -0.179 0.000 1.135 443 R CA 1.575 57.592 56.100 -0.140 0.000 0.967 443 R CB -0.109 30.029 30.300 -0.271 0.000 0.861 443 R HN 0.456 nan 8.270 nan 0.000 0.442 444 F N -0.886 119.078 119.950 0.023 0.000 2.216 444 F HA -0.205 4.322 4.527 0.000 0.000 0.300 444 F C 2.090 177.918 175.800 0.048 0.000 1.085 444 F CA 1.199 59.210 58.000 0.019 0.000 1.326 444 F CB -0.277 38.729 39.000 0.011 0.000 1.027 444 F HN 0.144 nan 8.300 nan 0.000 0.497 445 Y N 1.024 121.394 120.300 0.117 0.000 2.231 445 Y HA -0.072 4.478 4.550 0.000 0.000 0.294 445 Y C 2.245 178.180 175.900 0.059 0.000 1.120 445 Y CA 1.214 59.356 58.100 0.071 0.000 1.141 445 Y CB -0.646 37.837 38.460 0.039 0.000 1.022 445 Y HN -0.050 nan 8.280 nan 0.000 0.523 446 E N -0.145 119.946 120.200 -0.182 0.000 2.219 446 E HA -0.186 4.164 4.350 0.000 0.000 0.198 446 E C 2.181 178.644 176.600 -0.229 0.000 0.998 446 E CA 1.186 57.433 56.400 -0.255 0.000 0.818 446 E CB -0.499 29.147 29.700 -0.090 0.000 0.741 446 E HN 0.647 nan 8.360 nan 0.000 0.477 447 G N 0.522 109.230 108.800 -0.153 0.000 2.572 447 G HA2 -0.015 3.945 3.960 0.000 0.000 0.216 447 G HA3 -0.015 3.945 3.960 0.000 0.000 0.216 447 G C 1.547 176.400 174.900 -0.077 0.000 1.133 447 G CA 0.603 45.636 45.100 -0.112 0.000 0.791 447 G HN 0.310 nan 8.290 nan 0.000 0.538 448 A N 0.515 123.279 122.820 -0.094 0.000 2.081 448 A HA 0.302 4.622 4.320 0.000 0.000 0.214 448 A C 2.214 179.806 177.584 0.013 0.000 1.158 448 A CA 0.187 52.220 52.037 -0.006 0.000 0.724 448 A CB -0.135 18.872 19.000 0.012 0.000 0.826 448 A HN 0.316 nan 8.150 nan 0.000 0.463 449 I N -0.468 119.980 120.570 -0.203 0.000 2.113 449 I HA -0.314 3.856 4.170 0.000 0.000 0.242 449 I C 2.811 178.865 176.117 -0.105 0.000 1.064 449 I CA 1.832 62.966 61.300 -0.277 0.000 1.320 449 I CB -0.459 37.196 38.000 -0.575 0.000 1.028 449 I HN 0.395 nan 8.210 nan 0.000 0.406 450 S N -0.023 115.617 115.700 -0.100 0.000 2.359 450 S HA -0.274 4.196 4.470 0.000 0.000 0.224 450 S C 2.034 176.636 174.600 0.003 0.000 1.035 450 S CA 1.966 60.132 58.200 -0.055 0.000 1.018 450 S CB -0.287 62.881 63.200 -0.054 0.000 0.876 450 S HN 0.471 nan 8.310 nan 0.000 0.448 451 E N -0.271 119.964 120.200 0.058 0.000 2.051 451 E HA -0.247 4.103 4.350 0.000 0.000 0.192 451 E C 2.009 178.690 176.600 0.135 0.000 0.991 451 E CA 1.341 57.796 56.400 0.092 0.000 0.799 451 E CB -0.436 29.360 29.700 0.160 0.000 0.748 451 E HN 0.802 nan 8.360 nan 0.000 0.449 452 H N -0.215 118.937 119.070 0.136 0.000 2.319 452 H HA -0.178 4.378 4.556 0.000 0.000 0.299 452 H C 2.404 177.786 175.328 0.091 0.000 1.092 452 H CA 1.326 57.471 56.048 0.161 0.000 1.302 452 H CB 0.062 30.093 29.762 0.447 0.000 1.373 452 H HN 0.228 nan 8.280 nan 0.000 0.497 453 L N 1.135 122.446 121.223 0.146 0.000 2.042 453 L HA -0.200 4.140 4.340 0.000 0.000 0.210 453 L C 2.277 179.064 176.870 -0.138 0.000 1.076 453 L CA 1.495 56.334 54.840 -0.002 0.000 0.749 453 L CB -0.610 41.478 42.059 0.049 0.000 0.893 453 L HN 0.310 nan 8.230 nan 0.000 0.432 454 Q N -0.308 119.404 119.800 -0.148 0.000 2.170 454 Q HA -0.133 4.207 4.340 0.000 0.000 0.203 454 Q C 2.360 178.261 176.000 -0.164 0.000 0.976 454 Q CA 1.903 57.571 55.803 -0.225 0.000 0.858 454 Q CB -0.313 28.324 28.738 -0.168 0.000 0.907 454 Q HN 0.625 nan 8.270 nan 0.000 0.433 455 I N -0.162 120.337 120.570 -0.119 0.000 2.226 455 I HA -0.199 3.971 4.170 0.000 0.000 0.245 455 I C 2.255 178.310 176.117 -0.103 0.000 1.100 455 I CA 1.200 62.426 61.300 -0.123 0.000 1.374 455 I CB -0.608 37.285 38.000 -0.179 0.000 1.057 455 I HN 0.208 nan 8.210 nan 0.000 0.413 456 G N 1.223 109.955 108.800 -0.113 0.000 2.418 456 G HA2 -0.197 3.763 3.960 0.000 0.000 0.217 456 G HA3 -0.197 3.763 3.960 0.000 0.000 0.217 456 G C 1.696 176.542 174.900 -0.091 0.000 1.158 456 G CA 0.596 45.636 45.100 -0.099 0.000 0.771 456 G HN 0.310 nan 8.290 nan 0.000 0.545 457 I N 0.119 120.599 120.570 -0.151 0.000 2.286 457 I HA -0.118 4.052 4.170 0.000 0.000 0.248 457 I C 2.801 178.863 176.117 -0.091 0.000 1.115 457 I CA 1.091 62.295 61.300 -0.161 0.000 1.392 457 I CB -0.112 37.644 38.000 -0.406 0.000 1.065 457 I HN 0.078 nan 8.210 nan 0.000 0.418 458 R N 1.555 121.999 120.500 -0.093 0.000 2.115 458 R HA -0.047 4.293 4.340 0.000 0.000 0.230 458 R C 2.169 178.450 176.300 -0.031 0.000 1.111 458 R CA 1.564 57.634 56.100 -0.049 0.000 0.976 458 R CB -0.564 29.704 30.300 -0.052 0.000 0.870 458 R HN 0.329 nan 8.270 nan 0.000 0.445 459 A N 0.569 123.371 122.820 -0.030 0.000 1.902 459 A HA -0.105 4.215 4.320 0.000 0.000 0.217 459 A C 2.246 179.834 177.584 0.006 0.000 1.181 459 A CA 1.594 53.630 52.037 -0.001 0.000 0.623 459 A CB -0.591 18.416 19.000 0.012 0.000 0.818 459 A HN 0.354 nan 8.150 nan 0.000 0.443 460 I N -0.161 120.407 120.570 -0.004 0.000 2.163 460 I HA -0.262 3.908 4.170 0.000 0.000 0.243 460 I C 1.967 177.995 176.117 -0.149 0.000 1.085 460 I CA 1.613 62.892 61.300 -0.036 0.000 1.347 460 I CB -0.560 37.429 38.000 -0.017 0.000 1.044 460 I HN 0.269 nan 8.210 nan 0.000 0.408 461 D N 0.973 121.318 120.400 -0.091 0.000 2.104 461 D HA -0.167 4.473 4.640 0.000 0.000 0.194 461 D C 2.333 178.592 176.300 -0.068 0.000 0.994 461 D CA 1.288 55.236 54.000 -0.086 0.000 0.830 461 D CB -0.395 40.397 40.800 -0.013 0.000 0.959 461 D HN 0.265 nan 8.370 nan 0.000 0.452 462 L N 0.132 121.338 121.223 -0.029 0.000 2.042 462 L HA -0.174 4.166 4.340 0.000 0.000 0.210 462 L C 2.562 179.438 176.870 0.011 0.000 1.076 462 L CA 0.774 55.613 54.840 -0.002 0.000 0.749 462 L CB -0.357 41.710 42.059 0.013 0.000 0.893 462 L HN 0.069 nan 8.230 nan 0.000 0.432 463 L N -0.860 120.375 121.223 0.019 0.000 2.109 463 L HA -0.171 4.169 4.340 0.000 0.000 0.207 463 L C 2.811 179.741 176.870 0.099 0.000 1.086 463 L CA 0.940 55.830 54.840 0.083 0.000 0.760 463 L CB -0.492 41.656 42.059 0.147 0.000 0.910 463 L HN 0.236 nan 8.230 nan 0.000 0.437 464 R N 0.445 120.904 120.500 -0.068 0.000 2.096 464 R HA -0.177 4.163 4.340 0.000 0.000 0.235 464 R C 2.261 178.569 176.300 0.014 0.000 1.127 464 R CA 1.394 57.417 56.100 -0.128 0.000 0.968 464 R CB -0.152 29.834 30.300 -0.523 0.000 0.861 464 R HN 0.351 nan 8.270 nan 0.000 0.440 465 A N 1.073 123.890 122.820 -0.005 0.000 1.898 465 A HA -0.107 4.213 4.320 0.000 0.000 0.216 465 A C 1.748 179.361 177.584 0.048 0.000 1.181 465 A CA 1.110 53.158 52.037 0.017 0.000 0.620 465 A CB -0.311 18.693 19.000 0.006 0.000 0.819 465 A HN 0.306 nan 8.150 nan 0.000 0.442 466 E N -0.262 119.975 120.200 0.063 0.000 2.393 466 E HA -0.036 4.314 4.350 0.000 0.000 0.201 466 E C 1.599 178.255 176.600 0.093 0.000 1.025 466 E CA 0.710 57.155 56.400 0.074 0.000 0.856 466 E CB -0.745 29.005 29.700 0.083 0.000 0.771 466 E HN 0.677 nan 8.360 nan 0.000 0.526 467 G N 1.858 110.726 108.800 0.113 0.000 2.629 467 G HA2 -0.433 3.527 3.960 0.000 0.000 0.313 467 G HA3 -0.433 3.527 3.960 0.000 0.000 0.313 467 G C 0.699 175.686 174.900 0.146 0.000 1.217 467 G CA 0.793 45.966 45.100 0.121 0.000 0.994 467 G HN 0.329 nan 8.290 nan 0.000 0.549 468 D N 0.468 120.939 120.400 0.118 0.000 2.323 468 D HA 0.192 4.832 4.640 0.000 0.000 0.209 468 D C 2.523 178.909 176.300 0.144 0.000 0.973 468 D CA 0.636 54.720 54.000 0.140 0.000 0.874 468 D CB -0.038 40.816 40.800 0.090 0.000 0.930 468 D HN 0.338 nan 8.370 nan 0.000 0.521 469 R N 0.248 120.811 120.500 0.105 0.000 2.139 469 R HA -0.103 4.237 4.340 0.000 0.000 0.243 469 R C 1.865 178.234 176.300 0.115 0.000 1.145 469 R CA 0.353 56.503 56.100 0.083 0.000 0.976 469 R CB -0.547 29.789 30.300 0.060 0.000 0.866 469 R HN 0.168 nan 8.270 nan 0.000 0.449 470 L N 0.219 121.543 121.223 0.169 0.000 1.991 470 L HA -0.203 4.137 4.340 0.000 0.000 0.221 470 L C 0.044 176.998 176.870 0.140 0.000 1.079 470 L CA 1.905 56.850 54.840 0.174 0.000 0.778 470 L CB -0.678 41.550 42.059 0.281 0.000 0.893 470 L HN 0.205 nan 8.230 nan 0.000 0.437 471 H N -0.366 118.759 119.070 0.091 0.000 2.722 471 H HA 0.473 5.029 4.556 0.000 0.000 0.328 471 H C 0.494 175.858 175.328 0.060 0.000 1.067 471 H CA 0.163 56.272 56.048 0.102 0.000 1.447 471 H CB 0.562 30.476 29.762 0.254 0.000 1.469 471 H HN 0.465 nan 8.280 nan 0.000 0.544 472 S N 2.031 117.786 115.700 0.093 0.000 2.810 472 S HA 0.477 4.947 4.470 0.000 0.000 0.315 472 S C 0.762 175.377 174.600 0.025 0.000 1.138 472 S CA -1.147 57.075 58.200 0.036 0.000 0.889 472 S CB 1.925 65.123 63.200 -0.002 0.000 1.236 472 S HN 0.638 nan 8.310 nan 0.000 0.548 473 R N 0.297 120.793 120.500 -0.007 0.000 2.317 473 R HA 0.220 4.560 4.340 0.000 0.000 0.208 473 R C 1.371 177.654 176.300 -0.029 0.000 0.914 473 R CA 0.034 56.121 56.100 -0.021 0.000 1.060 473 R CB -0.163 30.112 30.300 -0.042 0.000 1.015 473 R HN 0.593 nan 8.270 nan 0.000 0.498 474 K N 0.627 121.015 120.400 -0.020 0.000 2.281 474 K HA -0.115 4.205 4.320 0.000 0.000 0.203 474 K C 1.306 177.894 176.600 -0.020 0.000 1.046 474 K CA 1.013 57.295 56.287 -0.007 0.000 0.938 474 K CB 0.055 32.558 32.500 0.005 0.000 0.737 474 K HN 0.250 nan 8.250 nan 0.000 0.458 475 L N 0.169 121.361 121.223 -0.051 0.000 2.616 475 L HA 0.115 4.455 4.340 0.000 0.000 0.229 475 L C 0.493 177.291 176.870 -0.121 0.000 1.110 475 L CA -0.260 54.507 54.840 -0.121 0.000 0.884 475 L CB 0.128 42.127 42.059 -0.101 0.000 1.115 475 L HN 0.007 nan 8.230 nan 0.000 0.481 476 R N 1.115 121.575 120.500 -0.066 0.000 2.590 476 R HA 0.145 4.485 4.340 0.000 0.000 0.274 476 R C 0.483 176.738 176.300 -0.074 0.000 1.061 476 R CA 0.201 56.270 56.100 -0.052 0.000 1.081 476 R CB 0.589 30.855 30.300 -0.057 0.000 0.984 476 R HN 0.108 nan 8.270 nan 0.000 0.448 477 T N -1.436 113.104 114.554 -0.024 0.000 2.910 477 T HA 0.264 4.614 4.350 0.000 0.000 0.279 477 T C 0.986 175.712 174.700 0.043 0.000 0.989 477 T CA -0.744 61.388 62.100 0.053 0.000 0.968 477 T CB 0.460 69.392 68.868 0.106 0.000 1.135 477 T HN 0.338 nan 8.240 nan 0.000 0.562 478 F N 1.622 121.587 119.950 0.024 0.000 2.186 478 F HA 0.059 4.586 4.527 0.000 0.000 0.299 478 F C 1.944 177.781 175.800 0.062 0.000 1.090 478 F CA 1.108 59.135 58.000 0.044 0.000 1.307 478 F CB -0.744 38.283 39.000 0.045 0.000 1.019 478 F HN 0.649 nan 8.300 nan 0.000 0.489 479 N N -0.132 118.717 118.700 0.248 0.000 2.376 479 N HA 0.045 4.785 4.740 0.000 0.000 0.249 479 N C -0.326 175.243 175.510 0.099 0.000 1.140 479 N CA -0.154 53.003 53.050 0.178 0.000 0.870 479 N CB -0.547 38.032 38.487 0.153 0.000 1.124 479 N HN 0.009 nan 8.380 nan 0.000 0.505 480 E N 1.704 121.940 120.200 0.059 0.000 2.480 480 E HA 0.120 4.470 4.350 0.000 0.000 0.258 480 E C -2.199 174.357 176.600 -0.072 0.000 0.984 480 E CA -1.447 54.954 56.400 0.001 0.000 0.930 480 E CB 0.316 30.014 29.700 -0.004 0.000 0.936 480 E HN 0.286 nan 8.360 nan 0.000 0.466 481 P HA 0.085 nan 4.420 nan 0.000 0.272 481 P C -2.198 174.923 177.300 -0.298 0.000 1.223 481 P CA -1.051 61.894 63.100 -0.259 0.000 0.784 481 P CB 0.506 31.944 31.700 -0.436 0.000 0.923 482 P HA -0.116 nan 4.420 nan 0.000 0.215 482 P C 0.145 177.381 177.300 -0.108 0.000 1.153 482 P CA 1.258 64.056 63.100 -0.502 0.000 0.853 482 P CB -0.106 31.077 31.700 -0.861 0.000 0.788 483 F N 0.024 119.789 119.950 -0.308 0.000 2.471 483 F HA 0.149 4.676 4.527 0.000 0.000 0.353 483 F C 1.669 177.444 175.800 -0.042 0.000 1.113 483 F CA -1.197 56.686 58.000 -0.195 0.000 1.262 483 F CB -0.608 38.330 39.000 -0.104 0.000 1.146 483 F HN -0.187 nan 8.300 nan 0.000 0.578 484 R N 0.000 120.549 120.500 0.082 0.000 2.786 484 R HA 0.000 4.340 4.340 0.000 0.000 0.208 484 R CA 0.000 56.132 56.100 0.054 0.000 0.921 484 R CB 0.000 29.959 30.300 -0.568 0.000 0.687 484 R HN 0.000 nan 8.270 nan 0.000 0.535