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 2hx1_1_C DATA FIRST_RESID 0 DATA SEQUENCE GXQIESFKSL LPKYKCIFFD AFGVLKTYNG LLPGIENTFD YLKAQGQDYY DATA SEQUENCE IVTNDASRSP EQLADSYHKL GLFSITADKI ISSGXITKEY IDLKVDGGIV DATA SEQUENCE AYLGTANSAN YLVSDGIKXL PVSAIDDSNI GEVNALVLLD DEGFNWFHDL DATA SEQUENCE NKTVNLLRKR TIPAIVANTD NTYPLTKTDV AIAIGGVATX IESILGRRFI DATA SEQUENCE RFGKPDSQXF XFAYDXLRQK XEISKREILX VGDTLHTDIL GGNKFGLDTA DATA SEQUENCE LVLTGNTRID DAETKIKSTG IVPTHICESA VIEL 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.911 174.900 0.019 0.000 0.946 0 G CA 0.000 45.109 45.100 0.015 0.000 0.502 3 I N 3.139 123.738 120.570 0.048 0.000 2.474 3 I HA 0.346 4.516 4.170 -0.000 0.000 0.287 3 I C 0.375 176.525 176.117 0.056 0.000 1.048 3 I CA 0.085 61.418 61.300 0.055 0.000 1.383 3 I CB 1.138 39.164 38.000 0.043 0.000 1.412 3 I HN 0.585 nan 8.210 nan 0.000 0.531 4 E N 3.235 123.477 120.200 0.070 0.000 2.299 4 E HA 0.314 4.663 4.350 -0.000 0.000 0.265 4 E C -0.929 175.702 176.600 0.053 0.000 0.911 4 E CA -0.873 55.559 56.400 0.053 0.000 0.789 4 E CB 1.893 31.624 29.700 0.051 0.000 1.246 4 E HN 0.489 nan 8.360 nan 0.000 0.427 5 S N 1.438 117.153 115.700 0.024 0.000 2.488 5 S HA 0.003 4.473 4.470 -0.000 0.000 0.278 5 S C 0.598 175.224 174.600 0.043 0.000 1.259 5 S CA -0.256 57.963 58.200 0.031 0.000 1.061 5 S CB -0.025 63.171 63.200 -0.008 0.000 0.910 5 S HN 0.574 nan 8.310 nan 0.000 0.491 6 F N 5.458 125.372 119.950 -0.061 0.000 2.095 6 F HA -0.079 4.448 4.527 -0.000 0.000 0.298 6 F C 2.253 178.000 175.800 -0.089 0.000 1.104 6 F CA 2.179 60.140 58.000 -0.065 0.000 1.232 6 F CB -0.342 38.630 39.000 -0.047 0.000 0.987 6 F HN 0.721 nan 8.300 nan 0.000 0.475 7 K N 0.091 120.438 120.400 -0.087 0.000 2.074 7 K HA -0.220 4.099 4.320 -0.000 0.000 0.209 7 K C 2.358 178.817 176.600 -0.235 0.000 1.048 7 K CA 1.767 57.901 56.287 -0.255 0.000 0.926 7 K CB -0.398 31.966 32.500 -0.225 0.000 0.713 7 K HN 0.457 nan 8.250 nan 0.000 0.444 8 S N 0.648 116.252 115.700 -0.161 0.000 2.399 8 S HA -0.127 4.343 4.470 -0.000 0.000 0.231 8 S C 1.961 176.460 174.600 -0.169 0.000 1.022 8 S CA 0.978 59.099 58.200 -0.131 0.000 0.983 8 S CB -0.462 62.681 63.200 -0.094 0.000 0.803 8 S HN 0.330 nan 8.310 nan 0.000 0.480 9 L N 0.479 121.553 121.223 -0.248 0.000 2.156 9 L HA 0.101 4.441 4.340 -0.000 0.000 0.208 9 L C 2.488 179.270 176.870 -0.146 0.000 1.095 9 L CA 0.717 55.401 54.840 -0.259 0.000 0.770 9 L CB -0.565 41.277 42.059 -0.362 0.000 0.914 9 L HN 0.309 nan 8.230 nan 0.000 0.439 10 L N -0.112 120.999 121.223 -0.187 0.000 2.141 10 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 10 L C -0.300 176.594 176.870 0.039 0.000 1.094 10 L CA 0.882 55.692 54.840 -0.049 0.000 0.763 10 L CB -1.611 40.399 42.059 -0.082 0.000 0.908 10 L HN 0.227 nan 8.230 nan 0.000 0.437 11 P HA -0.136 nan 4.420 nan 0.000 0.228 11 P C 1.372 178.583 177.300 -0.149 0.000 1.151 11 P CA 0.821 63.895 63.100 -0.043 0.000 0.770 11 P CB -0.037 31.640 31.700 -0.037 0.000 0.786 12 K N -2.351 117.853 120.400 -0.328 0.000 2.365 12 K HA -0.028 4.292 4.320 -0.000 0.000 0.199 12 K C 0.552 176.775 176.600 -0.628 0.000 1.045 12 K CA 0.867 56.795 56.287 -0.599 0.000 0.962 12 K CB -0.958 30.942 32.500 -1.001 0.000 0.759 12 K HN 0.335 nan 8.250 nan 0.000 0.469 13 Y N 0.020 120.282 120.300 -0.065 0.000 2.468 13 Y HA 0.391 4.940 4.550 -0.000 0.000 0.342 13 Y C 1.193 177.070 175.900 -0.039 0.000 1.021 13 Y CA -1.466 56.595 58.100 -0.066 0.000 1.079 13 Y CB 1.671 40.069 38.460 -0.102 0.000 1.226 13 Y HN -0.278 nan 8.280 nan 0.000 0.460 14 K N 0.618 121.094 120.400 0.128 0.000 2.284 14 K HA 0.188 4.507 4.320 -0.000 0.000 0.198 14 K C -0.210 176.450 176.600 0.101 0.000 1.048 14 K CA 0.644 56.984 56.287 0.088 0.000 0.987 14 K CB 0.462 33.005 32.500 0.072 0.000 0.800 14 K HN 0.492 nan 8.250 nan 0.000 0.486 15 C N 1.203 120.557 119.300 0.090 0.000 2.686 15 C HA 0.491 4.951 4.460 -0.000 0.000 0.318 15 C C -1.740 173.223 174.990 -0.045 0.000 1.160 15 C CA -1.025 58.045 59.018 0.086 0.000 1.396 15 C CB 0.682 28.511 27.740 0.147 0.000 1.924 15 C HN 0.122 nan 8.230 nan 0.000 0.471 16 I N 5.526 126.113 120.570 0.029 0.000 2.354 16 I HA 0.451 4.621 4.170 -0.000 0.000 0.292 16 I C -0.511 175.650 176.117 0.074 0.000 0.989 16 I CA -0.731 60.461 61.300 -0.180 0.000 1.188 16 I CB 0.820 38.617 38.000 -0.338 0.000 1.342 16 I HN 0.416 nan 8.210 nan 0.000 0.457 17 F N 6.082 125.960 119.950 -0.121 0.000 2.391 17 F HA 0.432 4.958 4.527 -0.000 0.000 0.359 17 F C -0.053 175.711 175.800 -0.059 0.000 1.122 17 F CA -1.160 56.880 58.000 0.066 0.000 1.120 17 F CB 0.319 39.415 39.000 0.159 0.000 1.142 17 F HN 0.138 nan 8.300 nan 0.000 0.483 18 F N 1.550 121.769 119.950 0.449 0.000 2.427 18 F HA 0.253 4.780 4.527 -0.000 0.000 0.346 18 F C 0.613 176.565 175.800 0.253 0.000 1.120 18 F CA -1.106 57.070 58.000 0.295 0.000 1.033 18 F CB 0.918 40.071 39.000 0.255 0.000 1.126 18 F HN 0.369 nan 8.300 nan 0.000 0.462 19 D N 1.833 122.458 120.400 0.374 0.000 2.378 19 D HA 0.309 4.949 4.640 -0.000 0.000 0.238 19 D C 0.523 176.986 176.300 0.272 0.000 1.180 19 D CA 0.432 54.599 54.000 0.280 0.000 0.895 19 D CB 1.367 42.295 40.800 0.214 0.000 1.192 19 D HN 0.555 nan 8.370 nan 0.000 0.438 20 A N 2.247 125.203 122.820 0.228 0.000 1.919 20 A HA 0.155 4.475 4.320 -0.000 0.000 0.211 20 A C 0.662 178.278 177.584 0.054 0.000 1.310 20 A CA -0.068 52.065 52.037 0.160 0.000 0.651 20 A CB -0.571 18.551 19.000 0.203 0.000 0.996 20 A HN 0.541 nan 8.150 nan 0.000 0.479 21 F N 0.796 120.807 119.950 0.102 0.000 2.543 21 F HA 0.414 4.940 4.527 -0.000 0.000 0.375 21 F C 1.617 177.460 175.800 0.072 0.000 1.075 21 F CA 1.390 59.434 58.000 0.073 0.000 1.225 21 F CB 0.674 39.706 39.000 0.054 0.000 1.099 21 F HN 0.546 nan 8.300 nan 0.000 0.561 22 G N 2.314 111.227 108.800 0.188 0.000 2.179 22 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.260 22 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.260 22 G C 0.466 175.398 174.900 0.053 0.000 0.977 22 G CA 0.358 45.537 45.100 0.133 0.000 0.641 22 G HN 0.597 nan 8.290 nan 0.000 0.533 23 V N -0.474 119.456 119.914 0.027 0.000 3.029 23 V HA 0.331 4.451 4.120 -0.000 0.000 0.230 23 V C 2.283 178.338 176.094 -0.066 0.000 1.254 23 V CA 1.240 63.542 62.300 0.003 0.000 1.276 23 V CB -0.019 31.858 31.823 0.090 0.000 1.080 23 V HN 0.229 nan 8.190 nan 0.000 0.495 24 L N 0.683 121.866 121.223 -0.067 0.000 2.463 24 L HA 0.306 4.646 4.340 -0.000 0.000 0.219 24 L C 0.716 177.526 176.870 -0.100 0.000 1.088 24 L CA 0.525 55.310 54.840 -0.091 0.000 0.849 24 L CB 0.079 42.110 42.059 -0.048 0.000 1.012 24 L HN 0.434 nan 8.230 nan 0.000 0.468 25 K N -0.535 119.763 120.400 -0.170 0.000 2.607 25 K HA 0.546 4.866 4.320 -0.000 0.000 0.287 25 K C -0.882 175.564 176.600 -0.256 0.000 0.996 25 K CA -0.682 55.459 56.287 -0.243 0.000 0.876 25 K CB 1.981 34.270 32.500 -0.351 0.000 1.496 25 K HN -0.113 nan 8.250 nan 0.000 0.415 26 T N -2.463 111.983 114.554 -0.179 0.000 2.669 26 T HA 0.256 4.606 4.350 -0.000 0.000 0.283 26 T C 1.079 175.834 174.700 0.091 0.000 1.019 26 T CA -0.238 61.849 62.100 -0.021 0.000 1.039 26 T CB -0.079 68.669 68.868 -0.199 0.000 1.374 26 T HN 0.732 nan 8.240 nan 0.000 0.523 27 Y N 0.599 121.042 120.300 0.237 0.000 2.256 27 Y HA 0.076 4.626 4.550 -0.000 0.000 0.288 27 Y C 1.794 177.762 175.900 0.114 0.000 1.155 27 Y CA 1.248 59.473 58.100 0.210 0.000 1.203 27 Y CB -1.250 37.310 38.460 0.168 0.000 0.980 27 Y HN 0.402 nan 8.280 nan 0.000 0.530 28 N N 1.307 119.822 118.700 -0.307 0.000 2.571 28 N HA 0.162 4.902 4.740 -0.000 0.000 0.189 28 N C 0.966 176.418 175.510 -0.096 0.000 1.154 28 N CA 1.125 54.067 53.050 -0.180 0.000 0.907 28 N CB 0.029 38.319 38.487 -0.328 0.000 0.977 28 N HN 0.730 nan 8.380 nan 0.000 0.449 29 G N 0.095 108.847 108.800 -0.080 0.000 2.512 29 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.210 29 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.210 29 G C -0.528 174.298 174.900 -0.123 0.000 1.295 29 G CA -0.709 44.337 45.100 -0.089 0.000 0.934 29 G HN 0.149 nan 8.290 nan 0.000 0.554 30 L N 0.447 121.609 121.223 -0.101 0.000 2.506 30 L HA 0.212 4.552 4.340 -0.000 0.000 0.281 30 L C 1.311 178.126 176.870 -0.092 0.000 1.228 30 L CA -0.231 54.558 54.840 -0.085 0.000 0.850 30 L CB 0.138 42.164 42.059 -0.054 0.000 1.110 30 L HN 0.469 nan 8.230 nan 0.000 0.496 31 L N 4.342 125.509 121.223 -0.094 0.000 2.455 31 L HA 0.138 4.478 4.340 -0.000 0.000 0.272 31 L C -1.891 174.936 176.870 -0.073 0.000 1.174 31 L CA -1.632 53.152 54.840 -0.092 0.000 0.869 31 L CB 0.476 42.475 42.059 -0.100 0.000 1.130 31 L HN 0.359 nan 8.230 nan 0.000 0.474 32 P HA 0.083 nan 4.420 nan 0.000 0.267 32 P C 0.686 177.960 177.300 -0.044 0.000 1.205 32 P CA 0.387 63.459 63.100 -0.048 0.000 0.765 32 P CB 0.919 32.594 31.700 -0.042 0.000 0.828 33 G N 3.014 111.794 108.800 -0.033 0.000 2.179 33 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.260 33 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.260 33 G C 0.865 175.743 174.900 -0.036 0.000 0.977 33 G CA 0.233 45.316 45.100 -0.028 0.000 0.641 33 G HN 0.537 nan 8.290 nan 0.000 0.533 34 I N 2.133 122.675 120.570 -0.048 0.000 2.423 34 I HA -0.120 4.050 4.170 -0.000 0.000 0.254 34 I C 2.707 178.828 176.117 0.007 0.000 1.151 34 I CA 2.382 63.643 61.300 -0.065 0.000 1.421 34 I CB -0.168 37.793 38.000 -0.066 0.000 1.079 34 I HN 0.544 nan 8.210 nan 0.000 0.431 35 E N 0.337 120.565 120.200 0.046 0.000 2.130 35 E HA -0.306 4.044 4.350 -0.000 0.000 0.196 35 E C 1.538 178.190 176.600 0.087 0.000 0.998 35 E CA 1.736 58.194 56.400 0.097 0.000 0.806 35 E CB -1.127 28.601 29.700 0.048 0.000 0.738 35 E HN 0.527 nan 8.360 nan 0.000 0.459 36 N N 0.946 119.667 118.700 0.034 0.000 2.149 36 N HA -0.116 4.623 4.740 -0.000 0.000 0.188 36 N C 1.844 177.377 175.510 0.038 0.000 1.019 36 N CA 2.149 55.222 53.050 0.038 0.000 0.857 36 N CB -0.949 37.544 38.487 0.009 0.000 0.997 36 N HN 0.310 nan 8.380 nan 0.000 0.426 37 T N 0.799 115.314 114.554 -0.065 0.000 2.708 37 T HA -0.060 4.290 4.350 -0.000 0.000 0.266 37 T C 1.675 176.274 174.700 -0.169 0.000 1.037 37 T CA 1.024 63.028 62.100 -0.160 0.000 1.146 37 T CB -0.405 68.230 68.868 -0.388 0.000 0.865 37 T HN 0.129 nan 8.240 nan 0.000 0.435 38 F N 1.764 121.678 119.950 -0.061 0.000 2.186 38 F HA -0.005 4.522 4.527 -0.000 0.000 0.299 38 F C 2.311 178.115 175.800 0.006 0.000 1.090 38 F CA 0.637 58.578 58.000 -0.098 0.000 1.307 38 F CB -0.578 38.262 39.000 -0.266 0.000 1.019 38 F HN 0.081 nan 8.300 nan 0.000 0.489 39 D N -0.911 119.604 120.400 0.191 0.000 2.117 39 D HA -0.242 4.398 4.640 -0.000 0.000 0.197 39 D C 2.031 178.416 176.300 0.143 0.000 0.987 39 D CA 1.314 55.399 54.000 0.142 0.000 0.829 39 D CB -0.866 40.002 40.800 0.114 0.000 0.961 39 D HN 0.332 nan 8.370 nan 0.000 0.460 40 Y N 1.413 121.736 120.300 0.037 0.000 2.128 40 Y HA -0.182 4.368 4.550 -0.000 0.000 0.284 40 Y C 2.188 178.116 175.900 0.047 0.000 1.154 40 Y CA 1.416 59.535 58.100 0.031 0.000 1.149 40 Y CB -0.387 38.083 38.460 0.016 0.000 0.976 40 Y HN -0.092 nan 8.280 nan 0.000 0.505 41 L N 0.333 121.647 121.223 0.151 0.000 2.046 41 L HA -0.225 4.114 4.340 -0.000 0.000 0.208 41 L C 2.636 179.522 176.870 0.027 0.000 1.077 41 L CA 1.881 56.772 54.840 0.085 0.000 0.747 41 L CB -0.606 41.593 42.059 0.234 0.000 0.896 41 L HN 0.168 nan 8.230 nan 0.000 0.432 42 K N 0.380 120.830 120.400 0.083 0.000 2.032 42 K HA -0.210 4.110 4.320 -0.000 0.000 0.209 42 K C 2.158 178.753 176.600 -0.008 0.000 1.048 42 K CA 1.446 57.774 56.287 0.067 0.000 0.927 42 K CB -0.131 32.428 32.500 0.098 0.000 0.712 42 K HN 0.271 nan 8.250 nan 0.000 0.441 43 A N 0.774 123.563 122.820 -0.052 0.000 1.940 43 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 43 A C 1.852 179.349 177.584 -0.146 0.000 1.176 43 A CA 1.354 53.337 52.037 -0.090 0.000 0.631 43 A CB -0.338 18.604 19.000 -0.097 0.000 0.814 43 A HN 0.372 nan 8.150 nan 0.000 0.446 44 Q N -1.294 118.358 119.800 -0.246 0.000 2.444 44 Q HA 0.154 4.494 4.340 -0.000 0.000 0.206 44 Q C 1.139 177.069 176.000 -0.117 0.000 0.948 44 Q CA 0.700 56.355 55.803 -0.246 0.000 0.946 44 Q CB -0.186 28.294 28.738 -0.430 0.000 1.027 44 Q HN 0.974 nan 8.270 nan 0.000 0.513 45 G N 1.522 110.282 108.800 -0.065 0.000 2.198 45 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.260 45 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.260 45 G C -0.143 174.761 174.900 0.006 0.000 1.025 45 G CA 0.212 45.300 45.100 -0.020 0.000 0.769 45 G HN 0.366 nan 8.290 nan 0.000 0.507 46 Q N 0.222 120.035 119.800 0.022 0.000 2.241 46 Q HA 0.421 4.761 4.340 -0.000 0.000 0.254 46 Q C -0.208 175.872 176.000 0.132 0.000 0.917 46 Q CA -0.740 55.107 55.803 0.073 0.000 0.919 46 Q CB 1.309 30.098 28.738 0.084 0.000 1.237 46 Q HN 0.367 nan 8.270 nan 0.000 0.434 47 D N 0.996 121.471 120.400 0.126 0.000 2.348 47 D HA 0.280 4.920 4.640 -0.000 0.000 0.249 47 D C -0.864 175.591 176.300 0.259 0.000 1.110 47 D CA 0.117 54.189 54.000 0.121 0.000 0.967 47 D CB 0.973 41.784 40.800 0.018 0.000 1.139 47 D HN 0.417 nan 8.370 nan 0.000 0.466 48 Y N -1.350 119.030 120.300 0.134 0.000 2.562 48 Y HA 0.596 5.146 4.550 -0.000 0.000 0.345 48 Y C -1.999 174.000 175.900 0.164 0.000 1.045 48 Y CA -1.052 57.233 58.100 0.309 0.000 1.028 48 Y CB 0.951 39.748 38.460 0.562 0.000 1.297 48 Y HN 0.250 nan 8.280 nan 0.000 0.463 49 Y N 2.388 122.927 120.300 0.397 0.000 2.553 49 Y HA 0.611 5.161 4.550 -0.000 0.000 0.347 49 Y C -0.462 175.718 175.900 0.466 0.000 1.019 49 Y CA -1.394 56.827 58.100 0.201 0.000 1.032 49 Y CB 2.207 40.676 38.460 0.014 0.000 1.284 49 Y HN 0.602 nan 8.280 nan 0.000 0.466 50 I N 3.299 124.196 120.570 0.545 0.000 2.365 50 I HA 0.334 4.504 4.170 -0.000 0.000 0.291 50 I C -0.857 175.407 176.117 0.244 0.000 1.004 50 I CA -0.795 60.758 61.300 0.421 0.000 1.311 50 I CB 0.993 39.183 38.000 0.317 0.000 1.401 50 I HN 0.201 nan 8.210 nan 0.000 0.491 51 V N 5.185 125.221 119.914 0.203 0.000 2.349 51 V HA 0.365 4.485 4.120 -0.000 0.000 0.284 51 V C -0.022 176.121 176.094 0.081 0.000 1.014 51 V CA -0.307 62.026 62.300 0.055 0.000 0.826 51 V CB 1.551 33.381 31.823 0.011 0.000 1.009 51 V HN 0.834 nan 8.190 nan 0.000 0.431 52 T N 2.812 117.393 114.554 0.044 0.000 2.916 52 T HA 0.383 4.732 4.350 -0.000 0.000 0.298 52 T C 0.336 175.054 174.700 0.030 0.000 1.031 52 T CA -0.549 61.598 62.100 0.077 0.000 0.993 52 T CB 1.417 70.364 68.868 0.132 0.000 1.045 52 T HN 0.495 nan 8.240 nan 0.000 0.454 53 N N 2.770 121.494 118.700 0.039 0.000 2.370 53 N HA 0.116 4.856 4.740 -0.000 0.000 0.198 53 N C -0.398 175.130 175.510 0.029 0.000 1.156 53 N CA -0.047 53.016 53.050 0.022 0.000 0.839 53 N CB 0.135 38.634 38.487 0.020 0.000 0.989 53 N HN 0.600 nan 8.380 nan 0.000 0.468 54 D N 0.606 121.035 120.400 0.048 0.000 2.352 54 D HA 0.249 4.889 4.640 -0.000 0.000 0.245 54 D C -0.087 176.237 176.300 0.040 0.000 1.224 54 D CA -0.276 53.746 54.000 0.037 0.000 0.879 54 D CB 0.557 41.399 40.800 0.069 0.000 1.057 54 D HN 0.124 nan 8.370 nan 0.000 0.491 55 A N 2.962 125.805 122.820 0.039 0.000 2.637 55 A HA 0.149 4.469 4.320 -0.000 0.000 0.293 55 A C 1.477 179.109 177.584 0.081 0.000 1.216 55 A CA -0.008 52.067 52.037 0.064 0.000 0.956 55 A CB -0.213 18.823 19.000 0.061 0.000 1.174 55 A HN 0.461 nan 8.150 nan 0.000 0.525 56 S N 0.392 116.124 115.700 0.054 0.000 2.522 56 S HA 0.093 4.563 4.470 -0.000 0.000 0.227 56 S C 0.859 175.502 174.600 0.072 0.000 0.986 56 S CA 0.365 58.599 58.200 0.057 0.000 0.929 56 S CB -0.247 62.964 63.200 0.019 0.000 0.769 56 S HN 0.803 nan 8.310 nan 0.000 0.529 57 R N 0.051 120.585 120.500 0.056 0.000 2.728 57 R HA 0.509 4.849 4.340 -0.000 0.000 0.274 57 R C -0.967 175.234 176.300 -0.164 0.000 1.030 57 R CA -0.504 55.582 56.100 -0.023 0.000 0.876 57 R CB 0.282 30.541 30.300 -0.069 0.000 1.259 57 R HN 0.113 nan 8.270 nan 0.000 0.468 58 S N 0.002 115.363 115.700 -0.566 0.000 2.584 58 S HA 0.153 4.623 4.470 -0.000 0.000 0.270 58 S C -1.752 172.683 174.600 -0.276 0.000 1.346 58 S CA -0.826 56.938 58.200 -0.727 0.000 1.018 58 S CB 0.838 63.449 63.200 -0.981 0.000 0.899 58 S HN 0.516 nan 8.310 nan 0.000 0.542 59 P HA -0.122 nan 4.420 nan 0.000 0.216 59 P C 1.062 178.319 177.300 -0.072 0.000 1.150 59 P CA 1.391 64.453 63.100 -0.063 0.000 0.843 59 P CB -0.032 31.656 31.700 -0.020 0.000 0.787 60 E N -0.429 119.706 120.200 -0.108 0.000 2.077 60 E HA -0.188 4.161 4.350 -0.000 0.000 0.193 60 E C 2.171 178.701 176.600 -0.117 0.000 0.989 60 E CA 1.238 57.583 56.400 -0.091 0.000 0.800 60 E CB -0.846 28.805 29.700 -0.083 0.000 0.746 60 E HN 0.412 nan 8.360 nan 0.000 0.452 61 Q N -0.161 119.550 119.800 -0.150 0.000 2.172 61 Q HA -0.009 4.331 4.340 -0.000 0.000 0.200 61 Q C 2.222 178.142 176.000 -0.134 0.000 0.964 61 Q CA 0.657 56.377 55.803 -0.137 0.000 0.855 61 Q CB -0.025 28.626 28.738 -0.144 0.000 0.918 61 Q HN 0.295 nan 8.270 nan 0.000 0.444 62 L N 0.106 121.261 121.223 -0.112 0.000 2.046 62 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 62 L C 2.490 179.318 176.870 -0.069 0.000 1.077 62 L CA 0.988 55.776 54.840 -0.086 0.000 0.747 62 L CB -0.555 41.501 42.059 -0.005 0.000 0.896 62 L HN 0.213 nan 8.230 nan 0.000 0.432 63 A N -0.035 122.747 122.820 -0.063 0.000 1.877 63 A HA -0.288 4.032 4.320 -0.000 0.000 0.216 63 A C 1.971 179.269 177.584 -0.475 0.000 1.186 63 A CA 2.061 54.010 52.037 -0.146 0.000 0.620 63 A CB -0.675 18.222 19.000 -0.172 0.000 0.822 63 A HN 0.435 nan 8.150 nan 0.000 0.443 64 D N -0.634 119.542 120.400 -0.373 0.000 2.182 64 D HA -0.140 4.500 4.640 -0.000 0.000 0.201 64 D C 2.084 178.258 176.300 -0.209 0.000 0.986 64 D CA 1.582 55.397 54.000 -0.309 0.000 0.847 64 D CB -0.089 40.640 40.800 -0.118 0.000 0.942 64 D HN 0.351 nan 8.370 nan 0.000 0.467 65 S N -1.750 113.813 115.700 -0.227 0.000 2.402 65 S HA -0.162 4.307 4.470 -0.000 0.000 0.229 65 S C 1.769 176.188 174.600 -0.301 0.000 1.021 65 S CA 0.736 58.786 58.200 -0.250 0.000 0.974 65 S CB -0.494 62.525 63.200 -0.303 0.000 0.800 65 S HN 0.368 nan 8.310 nan 0.000 0.484 66 Y N 1.340 121.514 120.300 -0.211 0.000 2.200 66 Y HA -0.023 4.527 4.550 -0.000 0.000 0.290 66 Y C 2.417 178.202 175.900 -0.192 0.000 1.137 66 Y CA 1.733 59.711 58.100 -0.204 0.000 1.163 66 Y CB -0.894 37.440 38.460 -0.211 0.000 0.988 66 Y HN 0.517 nan 8.280 nan 0.000 0.518 67 H N -0.405 118.598 119.070 -0.113 0.000 2.352 67 H HA -0.155 4.401 4.556 -0.000 0.000 0.299 67 H C 2.035 177.208 175.328 -0.259 0.000 1.097 67 H CA 1.183 57.069 56.048 -0.270 0.000 1.311 67 H CB -0.047 29.757 29.762 0.071 0.000 1.377 67 H HN 0.255 nan 8.280 nan 0.000 0.504 68 K N 0.680 121.093 120.400 0.021 0.000 2.152 68 K HA -0.114 4.205 4.320 -0.000 0.000 0.206 68 K C 1.728 178.287 176.600 -0.068 0.000 1.048 68 K CA 0.877 57.160 56.287 -0.006 0.000 0.933 68 K CB 0.052 32.541 32.500 -0.018 0.000 0.721 68 K HN 0.268 nan 8.250 nan 0.000 0.447 69 L N -0.529 120.620 121.223 -0.124 0.000 2.591 69 L HA 0.085 4.425 4.340 -0.000 0.000 0.228 69 L C 0.966 177.728 176.870 -0.180 0.000 1.133 69 L CA 0.308 55.073 54.840 -0.124 0.000 0.880 69 L CB 0.188 42.180 42.059 -0.112 0.000 1.033 69 L HN 0.472 nan 8.230 nan 0.000 0.450 70 G N 0.691 109.268 108.800 -0.372 0.000 2.141 70 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.231 70 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.231 70 G C -0.237 174.286 174.900 -0.629 0.000 0.984 70 G CA -0.202 44.596 45.100 -0.504 0.000 0.660 70 G HN 0.139 nan 8.290 nan 0.000 0.525 71 L N 1.033 121.905 121.223 -0.585 0.000 2.321 71 L HA 0.770 5.110 4.340 -0.000 0.000 0.272 71 L C 0.608 177.247 176.870 -0.385 0.000 1.050 71 L CA -1.054 53.559 54.840 -0.379 0.000 0.893 71 L CB -0.071 41.864 42.059 -0.207 0.000 1.272 71 L HN 0.015 nan 8.230 nan 0.000 0.435 72 F N 0.267 120.175 119.950 -0.070 0.000 2.789 72 F HA 0.057 4.584 4.527 -0.000 0.000 0.300 72 F C 2.150 177.862 175.800 -0.146 0.000 1.132 72 F CA 0.593 58.487 58.000 -0.178 0.000 1.404 72 F CB -0.349 38.514 39.000 -0.228 0.000 1.114 72 F HN 0.603 nan 8.300 nan 0.000 0.584 73 S N -0.261 115.394 115.700 -0.074 0.000 2.489 73 S HA 0.080 4.550 4.470 -0.000 0.000 0.228 73 S C 0.735 175.187 174.600 -0.246 0.000 0.995 73 S CA 0.295 58.405 58.200 -0.150 0.000 0.934 73 S CB -0.396 62.677 63.200 -0.212 0.000 0.771 73 S HN 0.224 nan 8.310 nan 0.000 0.522 74 I N 3.501 123.884 120.570 -0.312 0.000 2.304 74 I HA 0.256 4.425 4.170 -0.000 0.000 0.291 74 I C 0.230 176.413 176.117 0.110 0.000 1.018 74 I CA -0.263 60.895 61.300 -0.237 0.000 1.260 74 I CB 1.211 38.810 38.000 -0.669 0.000 1.390 74 I HN 0.179 nan 8.210 nan 0.000 0.475 75 T N 2.090 116.744 114.554 0.166 0.000 2.924 75 T HA 0.550 4.900 4.350 -0.000 0.000 0.291 75 T C 0.892 175.654 174.700 0.105 0.000 1.045 75 T CA -0.507 61.697 62.100 0.174 0.000 1.015 75 T CB 2.030 70.994 68.868 0.159 0.000 1.103 75 T HN 0.516 nan 8.240 nan 0.000 0.496 76 A N 1.325 124.194 122.820 0.082 0.000 1.972 76 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 76 A C 1.978 179.609 177.584 0.078 0.000 1.169 76 A CA 1.793 53.865 52.037 0.058 0.000 0.635 76 A CB -0.989 18.028 19.000 0.030 0.000 0.810 76 A HN 0.987 nan 8.150 nan 0.000 0.446 77 D N -0.537 119.910 120.400 0.078 0.000 2.310 77 D HA -0.130 4.510 4.640 -0.000 0.000 0.212 77 D C 0.965 177.335 176.300 0.117 0.000 0.965 77 D CA 0.869 54.925 54.000 0.094 0.000 0.879 77 D CB -0.198 40.639 40.800 0.062 0.000 0.921 77 D HN 0.289 nan 8.370 nan 0.000 0.510 78 K N 0.211 120.644 120.400 0.055 0.000 2.358 78 K HA 0.272 4.592 4.320 -0.000 0.000 0.197 78 K C 0.578 177.315 176.600 0.228 0.000 1.025 78 K CA -0.276 56.008 56.287 -0.006 0.000 1.104 78 K CB 1.187 33.447 32.500 -0.400 0.000 0.855 78 K HN 0.306 nan 8.250 nan 0.000 0.531 79 I N 2.401 123.090 120.570 0.198 0.000 2.304 79 I HA 0.250 4.420 4.170 -0.000 0.000 0.291 79 I C -0.035 176.165 176.117 0.137 0.000 1.018 79 I CA -0.516 60.892 61.300 0.180 0.000 1.260 79 I CB 0.830 38.911 38.000 0.135 0.000 1.390 79 I HN -0.211 nan 8.210 nan 0.000 0.475 80 I N 5.677 126.305 120.570 0.096 0.000 2.330 80 I HA 0.230 4.399 4.170 -0.000 0.000 0.286 80 I C 0.203 176.290 176.117 -0.050 0.000 1.025 80 I CA -0.043 61.244 61.300 -0.021 0.000 1.197 80 I CB 1.343 39.271 38.000 -0.121 0.000 1.358 80 I HN 0.482 nan 8.210 nan 0.000 0.467 81 S N 2.983 118.644 115.700 -0.065 0.000 2.537 81 S HA 0.257 4.727 4.470 -0.000 0.000 0.301 81 S C 1.166 175.711 174.600 -0.091 0.000 1.092 81 S CA -0.505 57.669 58.200 -0.044 0.000 1.048 81 S CB 1.611 64.810 63.200 -0.001 0.000 1.053 81 S HN 0.722 nan 8.310 nan 0.000 0.501 82 S N 3.368 119.029 115.700 -0.065 0.000 2.442 82 S HA 0.079 4.548 4.470 -0.000 0.000 0.236 82 S C 1.214 175.781 174.600 -0.055 0.000 1.007 82 S CA 0.447 58.606 58.200 -0.067 0.000 0.965 82 S CB -1.088 62.113 63.200 0.001 0.000 0.773 82 S HN 0.956 nan 8.310 nan 0.000 0.504 86 T N 2.269 116.602 114.554 -0.369 0.000 2.684 86 T HA -0.221 4.128 4.350 -0.000 0.000 0.267 86 T C 1.786 176.458 174.700 -0.047 0.000 1.036 86 T CA 2.455 64.502 62.100 -0.088 0.000 1.148 86 T CB -0.003 68.895 68.868 0.050 0.000 0.863 86 T HN 0.279 nan 8.240 nan 0.000 0.436 87 K N 0.825 121.160 120.400 -0.110 0.000 2.032 87 K HA -0.193 4.127 4.320 -0.000 0.000 0.209 87 K C 2.404 178.951 176.600 -0.088 0.000 1.048 87 K CA 1.831 58.050 56.287 -0.114 0.000 0.927 87 K CB -0.133 32.289 32.500 -0.129 0.000 0.712 87 K HN 0.432 nan 8.250 nan 0.000 0.441 88 E N -0.671 119.459 120.200 -0.117 0.000 2.085 88 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 88 E C 1.942 178.503 176.600 -0.065 0.000 0.994 88 E CA 1.382 57.717 56.400 -0.107 0.000 0.801 88 E CB -0.256 29.352 29.700 -0.154 0.000 0.743 88 E HN 0.417 nan 8.360 nan 0.000 0.453 89 Y N 0.881 121.081 120.300 -0.166 0.000 2.128 89 Y HA -0.220 4.330 4.550 -0.000 0.000 0.284 89 Y C 2.041 177.923 175.900 -0.029 0.000 1.154 89 Y CA 2.035 60.090 58.100 -0.074 0.000 1.149 89 Y CB -0.171 38.293 38.460 0.007 0.000 0.976 89 Y HN 0.060 nan 8.280 nan 0.000 0.505 90 I N -0.074 120.566 120.570 0.117 0.000 2.208 90 I HA -0.343 3.827 4.170 -0.000 0.000 0.245 90 I C 2.305 178.388 176.117 -0.057 0.000 1.097 90 I CA 1.817 63.139 61.300 0.036 0.000 1.363 90 I CB -0.476 37.538 38.000 0.024 0.000 1.051 90 I HN 0.276 nan 8.210 nan 0.000 0.413 91 D N 0.955 121.314 120.400 -0.068 0.000 2.084 91 D HA -0.151 4.489 4.640 -0.000 0.000 0.194 91 D C 2.133 178.372 176.300 -0.101 0.000 0.990 91 D CA 1.651 55.606 54.000 -0.075 0.000 0.826 91 D CB -0.020 40.740 40.800 -0.068 0.000 0.971 91 D HN 0.270 nan 8.370 nan 0.000 0.453 92 L N -0.752 120.386 121.223 -0.141 0.000 2.416 92 L HA 0.112 4.452 4.340 -0.000 0.000 0.216 92 L C 1.906 178.641 176.870 -0.225 0.000 1.098 92 L CA 0.499 55.245 54.840 -0.156 0.000 0.840 92 L CB 0.089 42.066 42.059 -0.136 0.000 0.981 92 L HN -0.144 nan 8.230 nan 0.000 0.462 93 K N -0.371 119.808 120.400 -0.368 0.000 2.402 93 K HA 0.316 4.636 4.320 -0.000 0.000 0.203 93 K C -0.176 176.251 176.600 -0.289 0.000 1.077 93 K CA 0.231 56.248 56.287 -0.451 0.000 1.051 93 K CB 1.648 33.536 32.500 -1.019 0.000 0.907 93 K HN -0.029 nan 8.250 nan 0.000 0.554 94 V N 2.399 122.200 119.914 -0.188 0.000 2.384 94 V HA 0.170 4.290 4.120 -0.000 0.000 0.287 94 V C -0.767 175.289 176.094 -0.063 0.000 1.020 94 V CA -0.964 61.288 62.300 -0.080 0.000 0.850 94 V CB 1.780 33.590 31.823 -0.021 0.000 0.987 94 V HN 0.004 nan 8.190 nan 0.000 0.436 95 D N 4.401 124.773 120.400 -0.047 0.000 2.500 95 D HA 0.530 5.169 4.640 -0.000 0.000 0.219 95 D C 0.686 176.970 176.300 -0.027 0.000 1.137 95 D CA 1.362 55.338 54.000 -0.040 0.000 0.946 95 D CB 0.489 41.266 40.800 -0.037 0.000 1.022 95 D HN 0.930 nan 8.370 nan 0.000 0.518 96 G N 2.133 110.918 108.800 -0.025 0.000 2.692 96 G HA2 0.276 4.236 3.960 -0.000 0.000 0.248 96 G HA3 0.276 4.236 3.960 -0.000 0.000 0.248 96 G C 0.640 175.532 174.900 -0.013 0.000 1.340 96 G CA -0.317 44.773 45.100 -0.018 0.000 0.896 96 G HN 1.488 nan 8.290 nan 0.000 0.570 97 G N -1.816 106.978 108.800 -0.009 0.000 2.584 97 G HA2 0.160 4.120 3.960 -0.000 0.000 0.229 97 G HA3 0.160 4.120 3.960 -0.000 0.000 0.229 97 G C -0.012 174.887 174.900 -0.001 0.000 1.320 97 G CA 0.206 45.302 45.100 -0.007 0.000 0.891 97 G HN 1.714 nan 8.290 nan 0.000 0.573 98 I N -0.081 120.489 120.570 0.000 0.000 2.437 98 I HA 0.519 4.689 4.170 -0.000 0.000 0.298 98 I C 0.257 176.382 176.117 0.015 0.000 0.984 98 I CA -0.987 60.319 61.300 0.009 0.000 1.214 98 I CB 1.906 39.907 38.000 0.001 0.000 1.365 98 I HN 0.346 nan 8.210 nan 0.000 0.469 99 V N 5.633 125.569 119.914 0.036 0.000 2.334 99 V HA 0.509 4.629 4.120 -0.000 0.000 0.281 99 V C 0.421 176.570 176.094 0.091 0.000 1.016 99 V CA -0.560 61.771 62.300 0.051 0.000 0.832 99 V CB 1.282 33.136 31.823 0.052 0.000 0.999 99 V HN 0.851 nan 8.190 nan 0.000 0.439 100 A N 5.773 128.619 122.820 0.043 0.000 2.340 100 A HA 0.817 5.137 4.320 -0.000 0.000 0.268 100 A C -0.724 176.895 177.584 0.059 0.000 1.100 100 A CA -0.178 51.853 52.037 -0.009 0.000 0.803 100 A CB 0.453 19.407 19.000 -0.076 0.000 1.043 100 A HN 1.112 nan 8.150 nan 0.000 0.488 101 Y N -1.065 119.197 120.300 -0.063 0.000 2.562 101 Y HA 0.705 5.254 4.550 -0.000 0.000 0.345 101 Y C -1.380 174.434 175.900 -0.144 0.000 1.045 101 Y CA -1.531 56.523 58.100 -0.076 0.000 1.028 101 Y CB 1.239 39.676 38.460 -0.038 0.000 1.297 101 Y HN 0.445 nan 8.280 nan 0.000 0.463 102 L N 3.467 124.648 121.223 -0.071 0.000 2.280 102 L HA 0.852 5.192 4.340 -0.000 0.000 0.287 102 L C 0.233 177.167 176.870 0.106 0.000 1.023 102 L CA -0.144 54.471 54.840 -0.375 0.000 0.819 102 L CB 1.061 42.671 42.059 -0.747 0.000 1.212 102 L HN 1.147 nan 8.230 nan 0.000 0.420 103 G N 1.458 110.494 108.800 0.393 0.000 2.351 103 G HA2 0.183 4.143 3.960 -0.000 0.000 0.279 103 G HA3 0.183 4.143 3.960 -0.000 0.000 0.279 103 G C -0.825 174.371 174.900 0.492 0.000 1.297 103 G CA -0.160 45.231 45.100 0.485 0.000 0.886 103 G HN 0.486 nan 8.290 nan 0.000 0.493 104 T N -1.625 113.122 114.554 0.322 0.000 2.927 104 T HA 0.667 5.017 4.350 -0.000 0.000 0.281 104 T C 1.704 176.524 174.700 0.201 0.000 0.998 104 T CA 0.896 63.150 62.100 0.256 0.000 1.019 104 T CB 1.599 70.561 68.868 0.157 0.000 1.061 104 T HN 1.910 nan 8.240 nan 0.000 0.518 105 A N 1.513 124.449 122.820 0.193 0.000 1.902 105 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 105 A C 2.253 179.848 177.584 0.019 0.000 1.181 105 A CA 2.054 54.160 52.037 0.114 0.000 0.623 105 A CB -1.482 17.601 19.000 0.140 0.000 0.818 105 A HN 0.957 nan 8.150 nan 0.000 0.443 106 N N 0.571 119.303 118.700 0.054 0.000 2.149 106 N HA -0.185 4.555 4.740 -0.000 0.000 0.188 106 N C 1.831 177.387 175.510 0.078 0.000 1.019 106 N CA 2.258 55.340 53.050 0.053 0.000 0.857 106 N CB -0.273 38.240 38.487 0.043 0.000 0.997 106 N HN 0.487 nan 8.380 nan 0.000 0.426 107 S N -1.403 114.331 115.700 0.056 0.000 2.442 107 S HA 0.025 4.495 4.470 -0.000 0.000 0.236 107 S C 1.809 176.398 174.600 -0.019 0.000 1.007 107 S CA 0.879 59.130 58.200 0.085 0.000 0.965 107 S CB -0.302 62.937 63.200 0.063 0.000 0.773 107 S HN 0.444 nan 8.310 nan 0.000 0.504 108 A N 1.911 124.580 122.820 -0.251 0.000 1.993 108 A HA 0.260 4.580 4.320 -0.000 0.000 0.207 108 A C 2.048 179.418 177.584 -0.358 0.000 1.224 108 A CA 0.381 52.095 52.037 -0.539 0.000 0.749 108 A CB -0.385 17.764 19.000 -1.419 0.000 0.884 108 A HN 0.459 nan 8.150 nan 0.000 0.467 109 N N -0.049 118.552 118.700 -0.165 0.000 2.166 109 N HA -0.168 4.571 4.740 -0.000 0.000 0.186 109 N C 1.572 177.054 175.510 -0.046 0.000 1.019 109 N CA 1.909 54.914 53.050 -0.076 0.000 0.856 109 N CB -0.613 37.876 38.487 0.005 0.000 0.993 109 N HN 0.789 nan 8.380 nan 0.000 0.426 110 Y N 0.105 120.363 120.300 -0.071 0.000 2.571 110 Y HA 0.175 4.725 4.550 -0.000 0.000 0.294 110 Y C 1.727 177.597 175.900 -0.051 0.000 1.141 110 Y CA 0.428 58.498 58.100 -0.050 0.000 1.308 110 Y CB -0.770 37.665 38.460 -0.043 0.000 1.002 110 Y HN -0.079 nan 8.280 nan 0.000 0.551 111 L N 0.242 120.998 121.223 -0.778 0.000 2.465 111 L HA 0.008 4.347 4.340 -0.000 0.000 0.224 111 L C 1.035 177.756 176.870 -0.249 0.000 1.145 111 L CA -0.062 54.433 54.840 -0.575 0.000 0.834 111 L CB -0.278 41.472 42.059 -0.514 0.000 0.944 111 L HN 0.138 nan 8.230 nan 0.000 0.451 112 V N 0.247 120.060 119.914 -0.167 0.000 2.843 112 V HA 0.134 4.254 4.120 -0.000 0.000 0.305 112 V C 0.470 176.529 176.094 -0.058 0.000 1.065 112 V CA 0.119 62.368 62.300 -0.086 0.000 1.116 112 V CB 1.474 33.267 31.823 -0.049 0.000 0.968 112 V HN 0.493 nan 8.190 nan 0.000 0.487 113 S N 3.523 119.196 115.700 -0.044 0.000 2.638 113 S HA 0.456 4.926 4.470 -0.000 0.000 0.274 113 S C -1.153 173.432 174.600 -0.024 0.000 1.157 113 S CA -1.058 57.123 58.200 -0.032 0.000 0.826 113 S CB 1.553 64.730 63.200 -0.039 0.000 1.139 113 S HN 0.609 nan 8.310 nan 0.000 0.474 114 D N 0.707 121.096 120.400 -0.020 0.000 2.487 114 D HA 0.425 5.065 4.640 -0.000 0.000 0.243 114 D C 1.416 177.705 176.300 -0.018 0.000 1.154 114 D CA 2.439 56.430 54.000 -0.015 0.000 0.876 114 D CB 0.629 41.421 40.800 -0.013 0.000 1.161 114 D HN 1.174 nan 8.370 nan 0.000 0.478 115 G N 2.510 111.301 108.800 -0.014 0.000 2.254 115 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.225 115 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.225 115 G C 0.354 175.246 174.900 -0.013 0.000 1.003 115 G CA -0.399 44.693 45.100 -0.014 0.000 0.622 115 G HN 0.473 nan 8.290 nan 0.000 0.507 116 I N 1.433 121.995 120.570 -0.014 0.000 2.428 116 I HA 0.541 4.711 4.170 -0.000 0.000 0.296 116 I C 0.590 176.706 176.117 -0.002 0.000 0.985 116 I CA -0.335 60.959 61.300 -0.010 0.000 1.260 116 I CB 1.359 39.349 38.000 -0.018 0.000 1.389 116 I HN 0.158 nan 8.210 nan 0.000 0.484 120 P HA 0.179 nan 4.420 nan 0.000 0.274 120 P C 0.792 177.821 177.300 -0.451 0.000 1.237 120 P CA -0.166 62.356 63.100 -0.963 0.000 0.793 120 P CB 1.128 32.440 31.700 -0.645 0.000 0.977 121 V N 1.557 121.224 119.914 -0.412 0.000 2.332 121 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 121 V C 2.709 178.707 176.094 -0.160 0.000 1.055 121 V CA 2.891 65.045 62.300 -0.244 0.000 1.038 121 V CB -1.712 29.964 31.823 -0.245 0.000 0.651 121 V HN 0.759 nan 8.190 nan 0.000 0.450 122 S N 1.230 116.848 115.700 -0.137 0.000 2.423 122 S HA -0.230 4.240 4.470 -0.000 0.000 0.238 122 S C 1.801 176.357 174.600 -0.073 0.000 1.028 122 S CA 1.545 59.701 58.200 -0.073 0.000 1.000 122 S CB -0.541 62.638 63.200 -0.034 0.000 0.797 122 S HN 0.660 nan 8.310 nan 0.000 0.487 123 A N 0.445 123.209 122.820 -0.093 0.000 2.275 123 A HA 0.431 4.750 4.320 -0.000 0.000 0.212 123 A C 0.595 178.143 177.584 -0.061 0.000 1.201 123 A CA -0.290 51.706 52.037 -0.067 0.000 0.843 123 A CB -0.216 18.746 19.000 -0.064 0.000 0.873 123 A HN 0.460 nan 8.150 nan 0.000 0.492 124 I N 1.781 122.308 120.570 -0.072 0.000 2.474 124 I HA 0.360 4.530 4.170 -0.000 0.000 0.287 124 I C -0.123 175.965 176.117 -0.048 0.000 1.048 124 I CA -0.652 60.612 61.300 -0.060 0.000 1.383 124 I CB 0.481 38.439 38.000 -0.070 0.000 1.412 124 I HN 0.461 nan 8.210 nan 0.000 0.531 125 D N 2.907 123.284 120.400 -0.039 0.000 2.664 125 D HA 0.218 4.858 4.640 -0.000 0.000 0.292 125 D C 0.172 176.455 176.300 -0.028 0.000 1.214 125 D CA -0.488 53.492 54.000 -0.032 0.000 0.932 125 D CB 0.485 41.269 40.800 -0.027 0.000 1.420 125 D HN 0.195 nan 8.370 nan 0.000 0.471 126 D N -0.531 119.854 120.400 -0.024 0.000 2.158 126 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 126 D C 1.885 178.173 176.300 -0.019 0.000 0.995 126 D CA 2.290 56.278 54.000 -0.021 0.000 0.846 126 D CB -0.288 40.501 40.800 -0.018 0.000 0.941 126 D HN 0.445 nan 8.370 nan 0.000 0.456 127 S N 0.667 116.356 115.700 -0.018 0.000 2.406 127 S HA -0.146 4.323 4.470 -0.000 0.000 0.228 127 S C 1.414 176.004 174.600 -0.017 0.000 1.020 127 S CA 1.203 59.393 58.200 -0.016 0.000 0.965 127 S CB -0.202 62.990 63.200 -0.014 0.000 0.798 127 S HN 0.319 nan 8.310 nan 0.000 0.488 128 N N 0.425 119.113 118.700 -0.020 0.000 2.171 128 N HA 0.236 4.976 4.740 -0.000 0.000 0.212 128 N C 1.209 176.704 175.510 -0.024 0.000 1.184 128 N CA 0.078 53.116 53.050 -0.020 0.000 0.888 128 N CB -0.672 37.803 38.487 -0.020 0.000 1.038 128 N HN 0.463 nan 8.380 nan 0.000 0.517 129 I N 0.608 121.161 120.570 -0.028 0.000 2.335 129 I HA -0.127 4.043 4.170 -0.000 0.000 0.251 129 I C 1.905 178.004 176.117 -0.029 0.000 1.129 129 I CA 1.476 62.756 61.300 -0.032 0.000 1.402 129 I CB -0.323 37.656 38.000 -0.035 0.000 1.069 129 I HN 0.295 nan 8.210 nan 0.000 0.424 130 G N -0.063 108.723 108.800 -0.024 0.000 2.462 130 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.220 130 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.220 130 G C 1.439 176.328 174.900 -0.020 0.000 1.121 130 G CA 0.485 45.573 45.100 -0.021 0.000 0.758 130 G HN 0.370 nan 8.290 nan 0.000 0.559 131 E N -0.122 120.067 120.200 -0.019 0.000 2.442 131 E HA 0.085 4.435 4.350 -0.000 0.000 0.195 131 E C 0.780 177.371 176.600 -0.016 0.000 1.030 131 E CA -0.132 56.259 56.400 -0.016 0.000 0.869 131 E CB 0.289 29.981 29.700 -0.013 0.000 0.857 131 E HN 0.189 nan 8.360 nan 0.000 0.505 132 V N 3.433 123.334 119.914 -0.021 0.000 2.446 132 V HA 0.011 4.131 4.120 -0.000 0.000 0.276 132 V C 0.985 177.066 176.094 -0.021 0.000 1.030 132 V CA 0.205 62.491 62.300 -0.022 0.000 1.033 132 V CB 0.554 32.356 31.823 -0.034 0.000 0.993 132 V HN 0.089 nan 8.190 nan 0.000 0.477 133 N N 3.156 121.849 118.700 -0.012 0.000 2.184 133 N HA 0.424 5.163 4.740 -0.000 0.000 0.206 133 N C 0.106 175.618 175.510 0.002 0.000 1.151 133 N CA 0.602 53.647 53.050 -0.008 0.000 0.878 133 N CB 1.318 39.801 38.487 -0.006 0.000 1.014 133 N HN 0.787 nan 8.380 nan 0.000 0.512 134 A N 0.054 122.875 122.820 0.001 0.000 2.601 134 A HA 0.612 4.932 4.320 -0.000 0.000 0.291 134 A C -2.125 175.452 177.584 -0.012 0.000 1.075 134 A CA -0.594 51.446 52.037 0.006 0.000 0.671 134 A CB 0.968 20.003 19.000 0.060 0.000 1.277 134 A HN 0.051 nan 8.150 nan 0.000 0.417 135 L N 1.243 122.443 121.223 -0.038 0.000 2.362 135 L HA 0.829 5.169 4.340 -0.000 0.000 0.275 135 L C -0.797 176.076 176.870 0.006 0.000 0.998 135 L CA -0.508 54.311 54.840 -0.036 0.000 0.820 135 L CB 2.049 44.048 42.059 -0.102 0.000 1.270 135 L HN 1.256 nan 8.230 nan 0.000 0.415 136 V N 2.795 122.747 119.914 0.063 0.000 2.540 136 V HA 0.639 4.759 4.120 -0.000 0.000 0.302 136 V C -0.820 175.341 176.094 0.113 0.000 1.035 136 V CA -0.799 61.557 62.300 0.094 0.000 0.873 136 V CB 1.668 33.540 31.823 0.082 0.000 0.992 136 V HN 0.625 nan 8.190 nan 0.000 0.428 137 L N 4.813 126.109 121.223 0.122 0.000 2.257 137 L HA 0.547 4.887 4.340 -0.000 0.000 0.290 137 L C 0.589 177.501 176.870 0.069 0.000 1.044 137 L CA 0.362 55.243 54.840 0.069 0.000 0.810 137 L CB 1.175 43.245 42.059 0.019 0.000 1.193 137 L HN 0.760 nan 8.230 nan 0.000 0.425 138 L N 1.204 122.485 121.223 0.097 0.000 2.624 138 L HA 0.402 4.742 4.340 -0.000 0.000 0.222 138 L C -0.143 176.796 176.870 0.116 0.000 1.046 138 L CA 0.165 55.061 54.840 0.094 0.000 0.872 138 L CB 0.548 42.653 42.059 0.076 0.000 1.190 138 L HN 0.519 nan 8.230 nan 0.000 0.487 139 D N -0.558 119.954 120.400 0.187 0.000 2.803 139 D HA 0.032 4.672 4.640 -0.000 0.000 0.218 139 D C -0.349 176.153 176.300 0.336 0.000 1.245 139 D CA -0.194 53.930 54.000 0.206 0.000 0.821 139 D CB 2.004 42.916 40.800 0.188 0.000 1.626 139 D HN 0.113 nan 8.370 nan 0.000 0.487 140 D N 1.399 121.972 120.400 0.288 0.000 2.312 140 D HA -0.089 4.551 4.640 -0.000 0.000 0.211 140 D C -0.036 176.431 176.300 0.278 0.000 0.964 140 D CA 0.673 54.900 54.000 0.379 0.000 0.877 140 D CB 0.687 41.732 40.800 0.409 0.000 0.924 140 D HN 0.404 nan 8.370 nan 0.000 0.515 141 E N -0.885 119.429 120.200 0.190 0.000 2.250 141 E HA 0.465 4.815 4.350 -0.000 0.000 0.269 141 E C 0.567 177.253 176.600 0.143 0.000 1.018 141 E CA -0.159 56.282 56.400 0.068 0.000 0.873 141 E CB 1.597 31.340 29.700 0.072 0.000 1.134 141 E HN 0.210 nan 8.360 nan 0.000 0.403 142 G N 1.026 109.878 108.800 0.087 0.000 2.184 142 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.206 142 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.206 142 G C -0.325 174.776 174.900 0.335 0.000 0.995 142 G CA 0.100 45.335 45.100 0.226 0.000 0.651 142 G HN 0.421 nan 8.290 nan 0.000 0.511 143 F N -0.906 119.169 119.950 0.209 0.000 2.662 143 F HA 0.742 5.269 4.527 -0.000 0.000 0.312 143 F C -0.711 175.263 175.800 0.290 0.000 1.113 143 F CA -2.052 56.068 58.000 0.200 0.000 0.951 143 F CB 0.861 39.952 39.000 0.152 0.000 1.344 143 F HN -0.036 nan 8.300 nan 0.000 0.462 144 N N 1.287 120.243 118.700 0.427 0.000 2.408 144 N HA 0.052 4.792 4.740 -0.000 0.000 0.257 144 N C -0.075 175.785 175.510 0.583 0.000 1.064 144 N CA -0.168 53.114 53.050 0.387 0.000 0.952 144 N CB 0.592 39.310 38.487 0.385 0.000 1.093 144 N HN 0.781 nan 8.380 nan 0.000 0.490 145 W N 3.842 125.242 121.300 0.165 0.000 2.379 145 W HA -0.101 4.559 4.660 -0.000 0.000 0.307 145 W C 1.911 178.551 176.519 0.202 0.000 1.200 145 W CA 0.303 57.779 57.345 0.217 0.000 1.297 145 W CB -1.108 28.407 29.460 0.091 0.000 1.140 145 W HN 0.624 nan 8.180 nan 0.000 0.507 146 F N 0.513 120.608 119.950 0.241 0.000 2.069 146 F HA -0.295 4.232 4.527 -0.000 0.000 0.298 146 F C 2.662 178.442 175.800 -0.033 0.000 1.113 146 F CA 2.373 60.387 58.000 0.024 0.000 1.214 146 F CB -0.903 38.007 39.000 -0.149 0.000 0.978 146 F HN -0.089 nan 8.300 nan 0.000 0.474 147 H N -0.584 118.500 119.070 0.024 0.000 2.363 147 H HA -0.057 4.499 4.556 -0.000 0.000 0.301 147 H C 1.588 176.871 175.328 -0.075 0.000 1.074 147 H CA 1.679 57.653 56.048 -0.123 0.000 1.354 147 H CB -0.343 29.448 29.762 0.048 0.000 1.397 147 H HN 0.306 nan 8.280 nan 0.000 0.516 148 D N 0.105 120.611 120.400 0.177 0.000 2.346 148 D HA 0.025 4.665 4.640 -0.000 0.000 0.206 148 D C 2.354 178.635 176.300 -0.031 0.000 1.001 148 D CA 0.040 54.082 54.000 0.070 0.000 0.871 148 D CB 0.282 41.142 40.800 0.099 0.000 0.943 148 D HN 0.248 nan 8.370 nan 0.000 0.518 149 L N 0.611 121.839 121.223 0.008 0.000 2.109 149 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 149 L C 2.133 178.957 176.870 -0.077 0.000 1.086 149 L CA 0.679 55.484 54.840 -0.059 0.000 0.760 149 L CB -0.293 41.744 42.059 -0.037 0.000 0.910 149 L HN -0.017 nan 8.230 nan 0.000 0.437 150 N N 0.612 119.245 118.700 -0.111 0.000 2.084 150 N HA -0.226 4.514 4.740 -0.000 0.000 0.190 150 N C 1.832 177.281 175.510 -0.102 0.000 1.030 150 N CA 1.357 54.323 53.050 -0.140 0.000 0.849 150 N CB -0.089 38.236 38.487 -0.269 0.000 1.012 150 N HN 0.285 nan 8.380 nan 0.000 0.423 151 K N 0.471 120.816 120.400 -0.091 0.000 2.147 151 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 151 K C 1.713 178.264 176.600 -0.082 0.000 1.049 151 K CA 1.214 57.457 56.287 -0.074 0.000 0.936 151 K CB 0.062 32.526 32.500 -0.059 0.000 0.722 151 K HN 0.090 nan 8.250 nan 0.000 0.446 152 T N 0.377 114.875 114.554 -0.093 0.000 2.737 152 T HA -0.095 4.255 4.350 -0.000 0.000 0.265 152 T C 1.818 176.475 174.700 -0.071 0.000 1.038 152 T CA 1.245 63.289 62.100 -0.094 0.000 1.144 152 T CB -0.111 68.694 68.868 -0.104 0.000 0.866 152 T HN -0.024 nan 8.240 nan 0.000 0.434 153 V N 2.796 122.674 119.914 -0.060 0.000 2.282 153 V HA -0.228 3.891 4.120 -0.000 0.000 0.249 153 V C 2.476 178.538 176.094 -0.053 0.000 1.057 153 V CA 1.614 63.886 62.300 -0.048 0.000 1.032 153 V CB -0.575 31.223 31.823 -0.043 0.000 0.645 153 V HN 0.503 nan 8.190 nan 0.000 0.447 154 N N -0.110 118.556 118.700 -0.057 0.000 2.142 154 N HA -0.135 4.605 4.740 -0.000 0.000 0.186 154 N C 1.794 177.270 175.510 -0.057 0.000 1.023 154 N CA 1.520 54.539 53.050 -0.052 0.000 0.852 154 N CB -0.384 38.073 38.487 -0.051 0.000 0.998 154 N HN 0.417 nan 8.380 nan 0.000 0.424 155 L N 1.543 122.727 121.223 -0.066 0.000 2.012 155 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 155 L C 1.983 178.807 176.870 -0.076 0.000 1.073 155 L CA 1.514 56.312 54.840 -0.071 0.000 0.748 155 L CB -0.670 41.340 42.059 -0.082 0.000 0.891 155 L HN 0.098 nan 8.230 nan 0.000 0.431 156 L N -1.122 120.049 121.223 -0.087 0.000 2.240 156 L HA -0.061 4.279 4.340 -0.000 0.000 0.211 156 L C 2.673 179.495 176.870 -0.080 0.000 1.106 156 L CA 0.672 55.451 54.840 -0.102 0.000 0.793 156 L CB -0.382 41.598 42.059 -0.132 0.000 0.927 156 L HN 0.222 nan 8.230 nan 0.000 0.446 157 R N 0.121 120.584 120.500 -0.063 0.000 2.115 157 R HA -0.103 4.236 4.340 -0.000 0.000 0.226 157 R C 1.985 178.257 176.300 -0.046 0.000 1.100 157 R CA 1.045 57.115 56.100 -0.050 0.000 0.980 157 R CB 0.018 30.294 30.300 -0.040 0.000 0.875 157 R HN 0.303 nan 8.270 nan 0.000 0.445 158 K N -0.662 119.710 120.400 -0.048 0.000 2.308 158 K HA 0.063 4.382 4.320 -0.000 0.000 0.197 158 K C 0.457 177.031 176.600 -0.042 0.000 1.049 158 K CA 0.179 56.441 56.287 -0.041 0.000 0.991 158 K CB 0.479 32.955 32.500 -0.039 0.000 0.836 158 K HN -0.184 nan 8.250 nan 0.000 0.500 159 R N 0.820 121.289 120.500 -0.051 0.000 2.534 159 R HA 0.191 4.531 4.340 -0.000 0.000 0.301 159 R C -1.246 175.021 176.300 -0.056 0.000 0.961 159 R CA -0.168 55.902 56.100 -0.050 0.000 0.871 159 R CB 1.478 31.747 30.300 -0.053 0.000 1.170 159 R HN -0.221 nan 8.270 nan 0.000 0.446 160 T N 6.524 121.050 114.554 -0.046 0.000 3.185 160 T HA 0.331 4.681 4.350 -0.000 0.000 0.287 160 T C 0.027 174.699 174.700 -0.046 0.000 1.051 160 T CA -0.083 61.989 62.100 -0.047 0.000 1.051 160 T CB -0.996 67.851 68.868 -0.034 0.000 1.034 160 T HN 0.497 nan 8.240 nan 0.000 0.685 161 I N 0.455 120.987 120.570 -0.064 0.000 2.865 161 I HA 0.702 4.872 4.170 -0.000 0.000 0.302 161 I C -2.694 173.372 176.117 -0.086 0.000 1.140 161 I CA -3.304 57.961 61.300 -0.058 0.000 1.021 161 I CB 2.243 40.207 38.000 -0.061 0.000 1.233 161 I HN 0.080 nan 8.210 nan 0.000 0.427 162 P HA 0.262 nan 4.420 nan 0.000 0.271 162 P C -0.819 176.372 177.300 -0.182 0.000 1.216 162 P CA -0.059 62.985 63.100 -0.093 0.000 0.776 162 P CB 1.210 32.927 31.700 0.028 0.000 0.881 163 A N 4.105 126.719 122.820 -0.343 0.000 2.287 163 A HA 0.668 4.988 4.320 -0.000 0.000 0.317 163 A C -0.308 177.039 177.584 -0.396 0.000 1.220 163 A CA -0.729 50.980 52.037 -0.547 0.000 0.835 163 A CB 0.308 18.590 19.000 -1.197 0.000 1.180 163 A HN 0.497 nan 8.150 nan 0.000 0.500 164 I N 2.039 122.552 120.570 -0.094 0.000 2.569 164 I HA 0.657 4.827 4.170 -0.000 0.000 0.296 164 I C -0.703 175.519 176.117 0.175 0.000 1.028 164 I CA -0.934 60.352 61.300 -0.023 0.000 1.082 164 I CB 2.200 40.160 38.000 -0.067 0.000 1.264 164 I HN 0.428 nan 8.210 nan 0.000 0.429 165 V N 4.522 124.484 119.914 0.080 0.000 3.048 165 V HA 0.723 4.843 4.120 -0.000 0.000 0.303 165 V C -0.602 175.486 176.094 -0.009 0.000 1.214 165 V CA -0.547 61.770 62.300 0.029 0.000 0.984 165 V CB 2.199 33.963 31.823 -0.098 0.000 1.054 165 V HN 0.841 nan 8.190 nan 0.000 0.430 166 A N 3.399 126.232 122.820 0.022 0.000 2.477 166 A HA 0.321 4.640 4.320 -0.000 0.000 0.246 166 A C 0.439 178.019 177.584 -0.008 0.000 1.078 166 A CA 0.288 52.344 52.037 0.032 0.000 0.770 166 A CB -0.273 18.747 19.000 0.034 0.000 1.011 166 A HN 0.983 nan 8.150 nan 0.000 0.494 167 N N 1.787 120.488 118.700 0.002 0.000 3.254 167 N HA 0.088 4.828 4.740 -0.000 0.000 0.308 167 N C 0.539 176.057 175.510 0.014 0.000 1.281 167 N CA 0.582 53.630 53.050 -0.003 0.000 1.212 167 N CB -0.379 38.114 38.487 0.009 0.000 1.478 167 N HN 0.759 nan 8.380 nan 0.000 0.548 168 T N -1.947 112.609 114.554 0.003 0.000 2.766 168 T HA 0.145 4.495 4.350 -0.000 0.000 0.295 168 T C 0.321 175.044 174.700 0.038 0.000 1.024 168 T CA -0.704 61.404 62.100 0.013 0.000 1.018 168 T CB 0.750 69.614 68.868 -0.007 0.000 1.002 168 T HN 0.116 nan 8.240 nan 0.000 0.532 169 D N 1.305 121.741 120.400 0.061 0.000 2.361 169 D HA 0.081 4.721 4.640 -0.000 0.000 0.239 169 D C 1.212 177.549 176.300 0.062 0.000 1.200 169 D CA -0.330 53.725 54.000 0.091 0.000 0.915 169 D CB 0.529 41.395 40.800 0.111 0.000 1.170 169 D HN 0.529 nan 8.370 nan 0.000 0.444 170 N N -0.491 118.238 118.700 0.050 0.000 2.244 170 N HA -0.076 4.664 4.740 -0.000 0.000 0.183 170 N C 0.807 176.345 175.510 0.047 0.000 1.016 170 N CA 0.851 53.917 53.050 0.026 0.000 0.866 170 N CB 0.146 38.636 38.487 0.004 0.000 0.980 170 N HN 0.574 nan 8.380 nan 0.000 0.430 171 T N -2.129 112.458 114.554 0.055 0.000 2.887 171 T HA 0.595 4.945 4.350 -0.000 0.000 0.292 171 T C -0.909 173.849 174.700 0.097 0.000 1.087 171 T CA -0.914 61.206 62.100 0.034 0.000 1.009 171 T CB 1.935 70.782 68.868 -0.034 0.000 1.203 171 T HN 0.168 nan 8.240 nan 0.000 0.518 172 Y N -1.774 118.499 120.300 -0.045 0.000 2.524 172 Y HA 0.783 5.333 4.550 -0.000 0.000 0.347 172 Y C -3.338 172.529 175.900 -0.054 0.000 1.005 172 Y CA -3.361 54.695 58.100 -0.074 0.000 1.025 172 Y CB 0.724 39.076 38.460 -0.179 0.000 1.275 172 Y HN 0.440 nan 8.280 nan 0.000 0.460 173 P HA 0.058 nan 4.420 nan 0.000 0.271 173 P C -0.018 177.266 177.300 -0.027 0.000 1.220 173 P CA -0.088 62.990 63.100 -0.036 0.000 0.768 173 P CB 1.274 33.042 31.700 0.114 0.000 0.848 174 L N 3.064 124.154 121.223 -0.221 0.000 2.286 174 L HA 0.198 4.538 4.340 -0.000 0.000 0.203 174 L C 1.019 177.753 176.870 -0.226 0.000 1.068 174 L CA 1.801 56.560 54.840 -0.135 0.000 0.811 174 L CB -0.349 41.593 42.059 -0.196 0.000 0.989 174 L HN 0.509 nan 8.230 nan 0.000 0.467 175 T N -5.514 108.747 114.554 -0.487 0.000 2.696 175 T HA 0.192 4.542 4.350 -0.000 0.000 0.291 175 T C 0.773 174.917 174.700 -0.927 0.000 1.095 175 T CA -0.187 61.530 62.100 -0.640 0.000 1.026 175 T CB 1.286 70.013 68.868 -0.235 0.000 1.390 175 T HN -0.021 nan 8.240 nan 0.000 0.513 176 K N -0.029 120.045 120.400 -0.544 0.000 2.152 176 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 176 K C 1.908 178.405 176.600 -0.171 0.000 1.048 176 K CA 2.371 58.521 56.287 -0.228 0.000 0.933 176 K CB -0.585 31.932 32.500 0.027 0.000 0.721 176 K HN 0.768 nan 8.250 nan 0.000 0.447 177 T N -2.845 111.609 114.554 -0.167 0.000 3.034 177 T HA 0.107 4.457 4.350 -0.000 0.000 0.248 177 T C 0.020 174.643 174.700 -0.128 0.000 1.040 177 T CA -0.285 61.749 62.100 -0.110 0.000 1.107 177 T CB 0.172 68.994 68.868 -0.077 0.000 0.932 177 T HN -0.025 nan 8.240 nan 0.000 0.474 178 D N 1.519 121.815 120.400 -0.174 0.000 2.252 178 D HA 0.609 5.249 4.640 -0.000 0.000 0.245 178 D C -0.273 175.900 176.300 -0.211 0.000 1.009 178 D CA -0.572 53.328 54.000 -0.167 0.000 0.870 178 D CB 2.364 43.070 40.800 -0.156 0.000 1.251 178 D HN 0.336 nan 8.370 nan 0.000 0.460 179 V N -1.940 117.854 119.914 -0.200 0.000 3.019 179 V HA 0.995 5.115 4.120 -0.000 0.000 0.317 179 V C -0.597 175.301 176.094 -0.326 0.000 1.094 179 V CA -1.017 61.129 62.300 -0.257 0.000 1.000 179 V CB 1.595 33.314 31.823 -0.173 0.000 1.060 179 V HN 0.643 nan 8.190 nan 0.000 0.443 180 A N 2.152 124.649 122.820 -0.538 0.000 2.401 180 A HA 0.860 5.179 4.320 -0.000 0.000 0.310 180 A C -0.554 176.828 177.584 -0.337 0.000 1.075 180 A CA -0.910 50.827 52.037 -0.500 0.000 0.746 180 A CB 1.140 19.685 19.000 -0.758 0.000 1.277 180 A HN 0.921 nan 8.150 nan 0.000 0.425 181 I N 1.871 122.404 120.570 -0.062 0.000 2.556 181 I HA 0.345 4.515 4.170 -0.000 0.000 0.284 181 I C 0.987 177.222 176.117 0.197 0.000 1.114 181 I CA 0.288 61.646 61.300 0.096 0.000 1.418 181 I CB 1.117 39.269 38.000 0.253 0.000 1.394 181 I HN 0.736 nan 8.210 nan 0.000 0.552 182 A N 5.294 128.234 122.820 0.201 0.000 2.242 182 A HA 0.394 4.714 4.320 -0.000 0.000 0.304 182 A C 0.935 178.596 177.584 0.128 0.000 1.100 182 A CA -0.500 51.690 52.037 0.255 0.000 0.860 182 A CB 0.411 19.548 19.000 0.229 0.000 1.168 182 A HN 0.734 nan 8.150 nan 0.000 0.503 183 I N 0.372 120.996 120.570 0.090 0.000 2.286 183 I HA -0.069 4.101 4.170 -0.000 0.000 0.248 183 I C 2.202 178.278 176.117 -0.069 0.000 1.115 183 I CA 2.233 63.551 61.300 0.030 0.000 1.392 183 I CB -0.623 37.406 38.000 0.049 0.000 1.065 183 I HN 0.667 nan 8.210 nan 0.000 0.418 184 G N -0.332 108.433 108.800 -0.059 0.000 2.432 184 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.219 184 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.219 184 G C 1.706 176.526 174.900 -0.133 0.000 1.135 184 G CA 0.603 45.636 45.100 -0.111 0.000 0.767 184 G HN 0.545 nan 8.290 nan 0.000 0.550 185 G N 0.381 109.140 108.800 -0.069 0.000 2.408 185 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.217 185 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.217 185 G C 1.750 176.576 174.900 -0.124 0.000 1.150 185 G CA 1.086 46.147 45.100 -0.066 0.000 0.776 185 G HN 0.310 nan 8.290 nan 0.000 0.542 186 V N 1.613 121.432 119.914 -0.159 0.000 2.343 186 V HA -0.153 3.966 4.120 -0.000 0.000 0.247 186 V C 3.329 179.235 176.094 -0.314 0.000 1.051 186 V CA 2.015 64.159 62.300 -0.261 0.000 1.036 186 V CB -0.902 30.750 31.823 -0.284 0.000 0.654 186 V HN 0.467 nan 8.190 nan 0.000 0.451 187 A N -0.679 121.874 122.820 -0.446 0.000 1.883 187 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 187 A C 1.711 178.998 177.584 -0.496 0.000 1.186 187 A CA 1.953 53.484 52.037 -0.844 0.000 0.624 187 A CB -0.847 17.451 19.000 -1.171 0.000 0.822 187 A HN 0.520 nan 8.150 nan 0.000 0.444 191 E N 1.690 121.921 120.200 0.051 0.000 2.204 191 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 191 E C 1.985 178.597 176.600 0.020 0.000 0.990 191 E CA 1.706 58.146 56.400 0.066 0.000 0.821 191 E CB -0.009 29.728 29.700 0.062 0.000 0.750 191 E HN 0.589 nan 8.360 nan 0.000 0.477 192 S N 0.550 116.249 115.700 -0.002 0.000 2.419 192 S HA -0.107 4.363 4.470 -0.000 0.000 0.233 192 S C 1.890 176.490 174.600 0.001 0.000 1.016 192 S CA 0.620 58.818 58.200 -0.005 0.000 0.974 192 S CB -0.080 63.113 63.200 -0.011 0.000 0.786 192 S HN 0.114 nan 8.310 nan 0.000 0.492 193 I N 0.938 121.511 120.570 0.004 0.000 2.429 193 I HA 0.193 4.363 4.170 -0.000 0.000 0.247 193 I C 2.199 178.317 176.117 0.003 0.000 1.099 193 I CA 0.800 62.101 61.300 0.003 0.000 1.422 193 I CB -1.023 36.977 38.000 0.000 0.000 1.112 193 I HN 0.332 nan 8.210 nan 0.000 0.430 194 L N 0.130 121.359 121.223 0.010 0.000 2.529 194 L HA 0.292 4.631 4.340 -0.000 0.000 0.223 194 L C 1.036 177.908 176.870 0.003 0.000 1.113 194 L CA 0.319 55.161 54.840 0.003 0.000 0.861 194 L CB -0.302 41.761 42.059 0.005 0.000 1.012 194 L HN 0.429 nan 8.230 nan 0.000 0.461 195 G N 1.031 109.838 108.800 0.010 0.000 2.756 195 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.678 195 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.678 195 G C -0.284 174.631 174.900 0.025 0.000 1.349 195 G CA -0.532 44.574 45.100 0.009 0.000 0.847 195 G HN 0.295 nan 8.290 nan 0.000 0.548 196 R N 0.126 120.637 120.500 0.019 0.000 2.502 196 R HA 0.427 4.767 4.340 -0.000 0.000 0.292 196 R C 1.058 177.368 176.300 0.017 0.000 0.998 196 R CA 0.905 57.024 56.100 0.031 0.000 1.056 196 R CB 0.246 30.553 30.300 0.012 0.000 0.939 196 R HN 0.771 nan 8.270 nan 0.000 0.411 197 R N 3.408 123.936 120.500 0.047 0.000 2.599 197 R HA 0.166 4.505 4.340 -0.000 0.000 0.248 197 R C -1.189 175.005 176.300 -0.176 0.000 0.970 197 R CA 0.114 56.175 56.100 -0.064 0.000 1.188 197 R CB 0.259 30.511 30.300 -0.079 0.000 1.736 197 R HN 0.476 nan 8.270 nan 0.000 0.504 198 F N 1.345 121.227 119.950 -0.114 0.000 2.420 198 F HA 0.495 5.022 4.527 -0.000 0.000 0.342 198 F C 0.431 176.107 175.800 -0.208 0.000 1.113 198 F CA -0.931 56.976 58.000 -0.155 0.000 1.059 198 F CB 1.125 40.038 39.000 -0.144 0.000 1.128 198 F HN -0.167 nan 8.300 nan 0.000 0.475 199 I N 4.470 124.936 120.570 -0.174 0.000 2.556 199 I HA 0.172 4.342 4.170 -0.000 0.000 0.284 199 I C 0.103 175.968 176.117 -0.421 0.000 1.114 199 I CA 0.178 61.256 61.300 -0.371 0.000 1.418 199 I CB 0.428 38.063 38.000 -0.610 0.000 1.394 199 I HN 0.463 nan 8.210 nan 0.000 0.552 200 R N 5.641 125.898 120.500 -0.406 0.000 2.387 200 R HA 0.523 4.862 4.340 -0.000 0.000 0.314 200 R C -1.324 174.761 176.300 -0.358 0.000 0.958 200 R CA -0.645 55.270 56.100 -0.309 0.000 0.846 200 R CB 1.432 31.654 30.300 -0.129 0.000 1.147 200 R HN 0.301 nan 8.270 nan 0.000 0.447 201 F N 1.061 120.971 119.950 -0.065 0.000 2.458 201 F HA 0.704 5.231 4.527 -0.000 0.000 0.330 201 F C 1.129 176.880 175.800 -0.082 0.000 1.082 201 F CA -0.312 57.638 58.000 -0.084 0.000 0.995 201 F CB 1.985 40.925 39.000 -0.100 0.000 1.170 201 F HN 0.756 nan 8.300 nan 0.000 0.478 202 G N 1.987 110.855 108.800 0.114 0.000 2.422 202 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.607 202 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.607 202 G C -1.157 173.703 174.900 -0.066 0.000 1.270 202 G CA -1.368 43.716 45.100 -0.027 0.000 0.992 202 G HN 0.588 nan 8.290 nan 0.000 0.499 203 K N 1.368 121.698 120.400 -0.116 0.000 2.524 203 K HA 0.202 4.522 4.320 -0.000 0.000 0.279 203 K C -1.439 175.175 176.600 0.024 0.000 0.993 203 K CA -0.080 56.169 56.287 -0.063 0.000 1.030 203 K CB 1.022 33.514 32.500 -0.014 0.000 0.891 203 K HN 0.315 nan 8.250 nan 0.000 0.488 204 P HA 0.022 nan 4.420 nan 0.000 0.257 204 P C -0.793 176.583 177.300 0.127 0.000 1.325 204 P CA 0.064 63.242 63.100 0.129 0.000 0.850 204 P CB 0.299 32.083 31.700 0.141 0.000 1.324 205 D N 0.283 120.713 120.400 0.051 0.000 2.419 205 D HA 0.022 4.662 4.640 -0.000 0.000 0.236 205 D C 1.283 177.579 176.300 -0.006 0.000 1.165 205 D CA 0.428 54.456 54.000 0.046 0.000 0.882 205 D CB 0.594 41.415 40.800 0.035 0.000 1.201 205 D HN -0.022 nan 8.370 nan 0.000 0.443 206 S N 0.222 115.962 115.700 0.066 0.000 2.558 206 S HA -0.036 4.434 4.470 -0.000 0.000 0.217 206 S C 0.882 175.388 174.600 -0.156 0.000 0.975 206 S CA -0.053 58.172 58.200 0.041 0.000 0.912 206 S CB 0.130 63.481 63.200 0.251 0.000 0.776 206 S HN 0.390 nan 8.310 nan 0.000 0.526 212 A N 0.653 123.299 122.820 -0.290 0.000 1.883 212 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 212 A C 1.942 179.525 177.584 -0.000 0.000 1.186 212 A CA 2.218 53.958 52.037 -0.494 0.000 0.624 212 A CB -1.629 16.916 19.000 -0.759 0.000 0.822 212 A HN 0.683 nan 8.150 nan 0.000 0.444 213 Y N 1.361 121.735 120.300 0.124 0.000 2.181 213 Y HA -0.093 4.457 4.550 -0.000 0.000 0.288 213 Y C 0.784 176.740 175.900 0.094 0.000 1.146 213 Y CA 0.589 58.828 58.100 0.232 0.000 1.164 213 Y CB -0.573 38.123 38.460 0.392 0.000 0.982 213 Y HN 0.285 nan 8.280 nan 0.000 0.515 217 R N 0.789 121.236 120.500 -0.089 0.000 2.189 217 R HA -0.072 4.268 4.340 -0.000 0.000 0.223 217 R C 1.787 178.038 176.300 -0.083 0.000 1.092 217 R CA 1.236 57.258 56.100 -0.131 0.000 0.989 217 R CB -0.022 30.098 30.300 -0.299 0.000 0.876 217 R HN 0.463 nan 8.270 nan 0.000 0.457 218 Q N 0.346 120.103 119.800 -0.071 0.000 2.119 218 Q HA -0.076 4.264 4.340 -0.000 0.000 0.201 218 Q C 0.355 176.341 176.000 -0.024 0.000 0.972 218 Q CA 1.160 56.936 55.803 -0.046 0.000 0.847 218 Q CB 0.162 28.872 28.738 -0.045 0.000 0.903 218 Q HN 0.219 nan 8.270 nan 0.000 0.433 222 I N 1.944 122.553 120.570 0.065 0.000 2.607 222 I HA 0.377 4.546 4.170 -0.000 0.000 0.290 222 I C -0.435 175.808 176.117 0.210 0.000 1.129 222 I CA -0.252 61.123 61.300 0.125 0.000 1.042 222 I CB 1.528 39.625 38.000 0.161 0.000 1.242 222 I HN 0.521 nan 8.210 nan 0.000 0.421 223 S N 5.314 121.121 115.700 0.178 0.000 2.747 223 S HA 0.497 4.966 4.470 -0.000 0.000 0.300 223 S C 0.649 175.296 174.600 0.079 0.000 1.121 223 S CA -0.683 57.625 58.200 0.181 0.000 0.995 223 S CB 1.892 65.136 63.200 0.075 0.000 1.113 223 S HN 0.707 nan 8.310 nan 0.000 0.547 224 K N 0.034 120.373 120.400 -0.102 0.000 2.362 224 K HA 0.068 4.388 4.320 -0.000 0.000 0.200 224 K C 1.894 178.420 176.600 -0.124 0.000 1.046 224 K CA 0.534 56.660 56.287 -0.268 0.000 0.952 224 K CB -0.080 32.177 32.500 -0.405 0.000 0.753 224 K HN 0.409 nan 8.250 nan 0.000 0.466 225 R N 0.989 121.460 120.500 -0.049 0.000 2.235 225 R HA -0.052 4.287 4.340 -0.000 0.000 0.213 225 R C 0.732 177.073 176.300 0.069 0.000 1.059 225 R CA 0.876 56.977 56.100 0.001 0.000 0.997 225 R CB 0.022 30.310 30.300 -0.019 0.000 0.884 225 R HN 0.389 nan 8.270 nan 0.000 0.462 226 E N 0.266 120.510 120.200 0.074 0.000 2.451 226 E HA 0.222 4.572 4.350 -0.000 0.000 0.194 226 E C -0.259 176.459 176.600 0.197 0.000 1.027 226 E CA -0.056 56.425 56.400 0.136 0.000 0.914 226 E CB 0.485 30.224 29.700 0.065 0.000 1.054 226 E HN 0.146 nan 8.360 nan 0.000 0.461 227 I N 1.601 122.207 120.570 0.061 0.000 2.436 227 I HA 0.258 4.427 4.170 -0.000 0.000 0.289 227 I C -0.647 175.179 176.117 -0.485 0.000 1.010 227 I CA -0.894 60.240 61.300 -0.276 0.000 1.098 227 I CB 1.561 39.262 38.000 -0.499 0.000 1.266 227 I HN -0.015 nan 8.210 nan 0.000 0.434 231 G N 1.975 110.835 108.800 0.099 0.000 2.684 231 G HA2 0.672 4.632 3.960 -0.000 0.000 0.290 231 G HA3 0.672 4.632 3.960 -0.000 0.000 0.290 231 G C -0.451 174.492 174.900 0.071 0.000 1.425 231 G CA 0.184 45.347 45.100 0.105 0.000 0.822 231 G HN 0.681 nan 8.290 nan 0.000 0.482 232 D N -1.270 119.172 120.400 0.070 0.000 2.398 232 D HA 0.119 4.759 4.640 -0.000 0.000 0.210 232 D C 0.210 176.532 176.300 0.037 0.000 1.094 232 D CA 0.179 54.212 54.000 0.056 0.000 0.839 232 D CB 0.719 41.561 40.800 0.071 0.000 0.963 232 D HN 0.181 nan 8.370 nan 0.000 0.506 233 T N 1.139 115.695 114.554 0.004 0.000 2.840 233 T HA 0.337 4.687 4.350 -0.000 0.000 0.287 233 T C 1.356 175.974 174.700 -0.137 0.000 0.991 233 T CA -0.602 61.445 62.100 -0.089 0.000 0.964 233 T CB 2.208 70.975 68.868 -0.169 0.000 0.954 233 T HN -0.119 nan 8.240 nan 0.000 0.438 234 L N 2.155 123.320 121.223 -0.098 0.000 2.027 234 L HA -0.094 4.246 4.340 -0.000 0.000 0.206 234 L C 2.611 179.469 176.870 -0.020 0.000 1.074 234 L CA 1.264 56.101 54.840 -0.005 0.000 0.745 234 L CB -0.348 41.764 42.059 0.088 0.000 0.898 234 L HN 0.808 nan 8.230 nan 0.000 0.433 235 H N -2.127 116.981 119.070 0.063 0.000 2.539 235 H HA 0.102 4.658 4.556 -0.000 0.000 0.267 235 H C 1.500 176.872 175.328 0.073 0.000 0.982 235 H CA 1.150 57.234 56.048 0.061 0.000 1.146 235 H CB -0.181 29.609 29.762 0.047 0.000 1.382 235 H HN 0.392 nan 8.280 nan 0.000 0.577 236 T N -1.603 112.830 114.554 -0.201 0.000 3.311 236 T HA -0.006 4.343 4.350 -0.000 0.000 0.239 236 T C 1.441 176.179 174.700 0.063 0.000 0.976 236 T CA 0.294 62.377 62.100 -0.028 0.000 1.283 236 T CB -0.020 68.813 68.868 -0.059 0.000 1.113 236 T HN 0.009 nan 8.240 nan 0.000 0.392 237 D N 1.823 122.248 120.400 0.042 0.000 2.084 237 D HA -0.024 4.616 4.640 -0.000 0.000 0.194 237 D C 2.195 178.567 176.300 0.120 0.000 0.990 237 D CA 1.033 55.110 54.000 0.128 0.000 0.826 237 D CB -0.131 40.727 40.800 0.097 0.000 0.971 237 D HN 0.265 nan 8.370 nan 0.000 0.453 238 I N 0.679 121.286 120.570 0.061 0.000 2.277 238 I HA -0.126 4.044 4.170 -0.000 0.000 0.243 238 I C 2.488 178.639 176.117 0.057 0.000 1.094 238 I CA 0.429 61.758 61.300 0.048 0.000 1.393 238 I CB -1.146 36.875 38.000 0.035 0.000 1.078 238 I HN 0.008 nan 8.210 nan 0.000 0.417 239 L N 1.704 122.971 121.223 0.074 0.000 2.046 239 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 239 L C 2.350 179.293 176.870 0.122 0.000 1.077 239 L CA 2.283 57.177 54.840 0.091 0.000 0.747 239 L CB -1.351 40.772 42.059 0.107 0.000 0.896 239 L HN 0.214 nan 8.230 nan 0.000 0.432 240 G N -1.127 107.781 108.800 0.180 0.000 2.404 240 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.215 240 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.215 240 G C 1.517 176.545 174.900 0.212 0.000 1.174 240 G CA 0.561 45.850 45.100 0.315 0.000 0.780 240 G HN 0.608 nan 8.290 nan 0.000 0.537 241 G N 1.024 109.832 108.800 0.014 0.000 2.446 241 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 241 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 241 G C 1.783 176.623 174.900 -0.101 0.000 1.168 241 G CA 1.202 46.141 45.100 -0.269 0.000 0.771 241 G HN 0.380 nan 8.290 nan 0.000 0.551 242 N N 0.891 119.578 118.700 -0.022 0.000 2.043 242 N HA -0.071 4.669 4.740 -0.000 0.000 0.193 242 N C 2.164 177.684 175.510 0.017 0.000 1.037 242 N CA 1.139 54.182 53.050 -0.012 0.000 0.851 242 N CB -0.366 38.123 38.487 0.004 0.000 1.027 242 N HN 0.352 nan 8.380 nan 0.000 0.422 243 K N -0.380 120.062 120.400 0.070 0.000 2.152 243 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 243 K C 1.485 178.163 176.600 0.132 0.000 1.048 243 K CA 0.740 57.087 56.287 0.100 0.000 0.933 243 K CB -0.219 32.365 32.500 0.141 0.000 0.721 243 K HN 0.135 nan 8.250 nan 0.000 0.447 244 F N 0.432 120.363 119.950 -0.032 0.000 2.811 244 F HA 0.126 4.653 4.527 -0.000 0.000 0.301 244 F C 1.098 176.832 175.800 -0.111 0.000 1.151 244 F CA 0.793 58.766 58.000 -0.046 0.000 1.412 244 F CB 0.430 39.391 39.000 -0.065 0.000 1.113 244 F HN 0.180 nan 8.300 nan 0.000 0.579 245 G N 1.032 109.741 108.800 -0.151 0.000 2.141 245 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.231 245 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.231 245 G C 0.041 174.824 174.900 -0.195 0.000 0.984 245 G CA 0.145 45.116 45.100 -0.215 0.000 0.660 245 G HN 0.330 nan 8.290 nan 0.000 0.525 246 L N 0.650 121.779 121.223 -0.157 0.000 2.357 246 L HA 0.501 4.841 4.340 -0.000 0.000 0.273 246 L C 0.136 176.931 176.870 -0.125 0.000 1.080 246 L CA -1.217 53.523 54.840 -0.167 0.000 0.803 246 L CB 0.594 42.516 42.059 -0.229 0.000 1.174 246 L HN -0.085 nan 8.230 nan 0.000 0.443 247 D N 1.181 121.525 120.400 -0.092 0.000 2.488 247 D HA 0.196 4.836 4.640 -0.000 0.000 0.238 247 D C 0.145 176.379 176.300 -0.110 0.000 1.138 247 D CA 0.435 54.402 54.000 -0.054 0.000 0.873 247 D CB 0.915 41.768 40.800 0.087 0.000 1.183 247 D HN 0.607 nan 8.370 nan 0.000 0.458 248 T N -1.612 112.903 114.554 -0.065 0.000 2.887 248 T HA 0.774 5.123 4.350 -0.000 0.000 0.288 248 T C -0.631 174.090 174.700 0.036 0.000 1.021 248 T CA -1.139 60.937 62.100 -0.039 0.000 1.000 248 T CB 1.921 70.771 68.868 -0.030 0.000 1.034 248 T HN 0.291 nan 8.240 nan 0.000 0.467 249 A N 2.843 125.704 122.820 0.068 0.000 2.311 249 A HA 0.671 4.991 4.320 -0.000 0.000 0.306 249 A C -0.630 177.019 177.584 0.108 0.000 1.189 249 A CA -0.823 51.304 52.037 0.151 0.000 0.791 249 A CB 0.737 19.883 19.000 0.243 0.000 1.172 249 A HN 0.957 nan 8.150 nan 0.000 0.481 250 L N 4.793 126.073 121.223 0.095 0.000 2.281 250 L HA 0.601 4.941 4.340 -0.000 0.000 0.285 250 L C 0.094 177.000 176.870 0.061 0.000 1.074 250 L CA -0.029 54.852 54.840 0.068 0.000 0.817 250 L CB 1.096 43.190 42.059 0.057 0.000 1.168 250 L HN 0.678 nan 8.230 nan 0.000 0.434 251 V N 3.497 123.429 119.914 0.029 0.000 2.834 251 V HA 0.480 4.600 4.120 -0.000 0.000 0.313 251 V C 0.365 176.464 176.094 0.009 0.000 1.060 251 V CA -0.688 61.608 62.300 -0.007 0.000 0.989 251 V CB 1.648 33.421 31.823 -0.083 0.000 1.041 251 V HN 0.784 nan 8.190 nan 0.000 0.459 252 L N 1.473 122.697 121.223 0.002 0.000 3.066 252 L HA 0.228 4.568 4.340 -0.000 0.000 0.265 252 L C 1.623 178.502 176.870 0.014 0.000 1.232 252 L CA 0.489 55.339 54.840 0.017 0.000 1.031 252 L CB 0.221 42.294 42.059 0.022 0.000 1.379 252 L HN 0.974 nan 8.230 nan 0.000 0.563 253 T N -3.586 110.969 114.554 0.002 0.000 3.129 253 T HA 0.321 4.671 4.350 -0.000 0.000 0.251 253 T C 0.951 175.670 174.700 0.031 0.000 1.117 253 T CA 0.391 62.491 62.100 0.000 0.000 1.034 253 T CB 0.565 69.413 68.868 -0.033 0.000 0.968 253 T HN 0.328 nan 8.240 nan 0.000 0.526 254 G N 1.183 110.016 108.800 0.055 0.000 3.366 254 G HA2 0.271 4.230 3.960 -0.000 0.000 0.179 254 G HA3 0.271 4.230 3.960 -0.000 0.000 0.179 254 G C 0.428 175.387 174.900 0.099 0.000 1.143 254 G CA -0.453 44.704 45.100 0.095 0.000 0.810 254 G HN 0.092 nan 8.290 nan 0.000 0.697 255 N N 0.641 119.403 118.700 0.103 0.000 2.289 255 N HA -0.007 4.733 4.740 -0.000 0.000 0.184 255 N C 0.428 175.988 175.510 0.083 0.000 1.016 255 N CA 0.951 54.061 53.050 0.099 0.000 0.872 255 N CB -0.125 38.421 38.487 0.099 0.000 0.973 255 N HN 0.286 nan 8.380 nan 0.000 0.433 256 T N 2.389 116.986 114.554 0.070 0.000 2.801 256 T HA 0.359 4.709 4.350 -0.000 0.000 0.306 256 T C 0.371 175.103 174.700 0.053 0.000 1.020 256 T CA -0.566 61.571 62.100 0.062 0.000 0.948 256 T CB 1.268 70.170 68.868 0.057 0.000 0.962 256 T HN 0.012 nan 8.240 nan 0.000 0.465 257 R N 1.911 122.442 120.500 0.051 0.000 2.528 257 R HA 0.432 4.771 4.340 -0.000 0.000 0.271 257 R C 1.591 177.914 176.300 0.038 0.000 1.056 257 R CA -0.765 55.362 56.100 0.044 0.000 1.117 257 R CB 1.010 31.337 30.300 0.045 0.000 1.085 257 R HN 0.558 nan 8.270 nan 0.000 0.530 258 I N 1.079 121.669 120.570 0.033 0.000 2.264 258 I HA -0.301 3.869 4.170 -0.000 0.000 0.248 258 I C 0.843 176.977 176.117 0.029 0.000 1.111 258 I CA 1.792 63.110 61.300 0.030 0.000 1.382 258 I CB 0.063 38.078 38.000 0.025 0.000 1.060 258 I HN 0.561 nan 8.210 nan 0.000 0.418 259 D N 0.637 121.054 120.400 0.028 0.000 2.312 259 D HA -0.118 4.522 4.640 -0.000 0.000 0.211 259 D C 1.231 177.547 176.300 0.027 0.000 0.964 259 D CA 0.938 54.953 54.000 0.026 0.000 0.877 259 D CB -0.175 40.640 40.800 0.024 0.000 0.924 259 D HN 0.496 nan 8.370 nan 0.000 0.515 260 D N -0.422 119.997 120.400 0.032 0.000 2.407 260 D HA 0.162 4.802 4.640 -0.000 0.000 0.208 260 D C 1.855 178.177 176.300 0.036 0.000 1.083 260 D CA 0.079 54.099 54.000 0.033 0.000 0.844 260 D CB 0.327 41.150 40.800 0.038 0.000 0.967 260 D HN 0.030 nan 8.370 nan 0.000 0.506 261 A N 1.390 124.232 122.820 0.037 0.000 1.883 261 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 261 A C 2.099 179.704 177.584 0.036 0.000 1.186 261 A CA 1.557 53.618 52.037 0.039 0.000 0.624 261 A CB -0.470 18.553 19.000 0.038 0.000 0.822 261 A HN 0.189 nan 8.150 nan 0.000 0.444 262 E N -0.596 119.622 120.200 0.031 0.000 2.077 262 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 262 E C 2.167 178.783 176.600 0.027 0.000 0.989 262 E CA 1.855 58.271 56.400 0.027 0.000 0.800 262 E CB -0.134 29.580 29.700 0.024 0.000 0.746 262 E HN 0.794 nan 8.360 nan 0.000 0.452 263 T N -1.176 113.394 114.554 0.027 0.000 2.857 263 T HA -0.064 4.286 4.350 -0.000 0.000 0.266 263 T C 1.784 176.502 174.700 0.030 0.000 1.048 263 T CA 0.919 63.034 62.100 0.025 0.000 1.139 263 T CB -0.138 68.743 68.868 0.023 0.000 0.874 263 T HN 0.046 nan 8.240 nan 0.000 0.455 264 K N 0.734 121.157 120.400 0.037 0.000 2.097 264 K HA 0.129 4.449 4.320 -0.000 0.000 0.205 264 K C 2.269 178.898 176.600 0.048 0.000 1.050 264 K CA 1.270 57.585 56.287 0.047 0.000 0.938 264 K CB -0.380 32.156 32.500 0.059 0.000 0.718 264 K HN 0.383 nan 8.250 nan 0.000 0.442 265 I N 1.296 121.892 120.570 0.043 0.000 2.226 265 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 265 I C 2.534 178.670 176.117 0.032 0.000 1.100 265 I CA 1.250 62.573 61.300 0.038 0.000 1.374 265 I CB -0.135 37.885 38.000 0.032 0.000 1.057 265 I HN 0.126 nan 8.210 nan 0.000 0.413 266 K N 0.822 121.239 120.400 0.028 0.000 2.057 266 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 266 K C 2.355 178.969 176.600 0.023 0.000 1.050 266 K CA 1.745 58.045 56.287 0.022 0.000 0.935 266 K CB -0.051 32.460 32.500 0.019 0.000 0.715 266 K HN 0.355 nan 8.250 nan 0.000 0.439 267 S N -0.297 115.418 115.700 0.025 0.000 2.387 267 S HA -0.124 4.346 4.470 -0.000 0.000 0.226 267 S C 2.038 176.653 174.600 0.025 0.000 1.026 267 S CA 1.539 59.753 58.200 0.022 0.000 0.972 267 S CB -0.655 62.557 63.200 0.021 0.000 0.814 267 S HN 0.526 nan 8.310 nan 0.000 0.477 268 T N -2.590 111.985 114.554 0.035 0.000 3.035 268 T HA 0.392 4.742 4.350 -0.000 0.000 0.259 268 T C 1.752 176.475 174.700 0.038 0.000 1.078 268 T CA 0.808 62.932 62.100 0.041 0.000 1.132 268 T CB -0.878 68.028 68.868 0.064 0.000 0.900 268 T HN 1.325 nan 8.240 nan 0.000 0.480 269 G N 1.706 110.526 108.800 0.033 0.000 2.179 269 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.257 269 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.257 269 G C -0.011 174.908 174.900 0.031 0.000 1.010 269 G CA 0.253 45.369 45.100 0.028 0.000 0.736 269 G HN 0.696 nan 8.290 nan 0.000 0.513 270 I N 0.815 121.409 120.570 0.040 0.000 2.306 270 I HA 0.376 4.546 4.170 -0.000 0.000 0.288 270 I C 0.188 176.324 176.117 0.032 0.000 1.036 270 I CA -0.841 60.485 61.300 0.043 0.000 1.221 270 I CB 1.553 39.591 38.000 0.064 0.000 1.385 270 I HN -0.117 nan 8.210 nan 0.000 0.472 271 V N 8.617 128.542 119.914 0.018 0.000 2.334 271 V HA 0.342 4.462 4.120 -0.000 0.000 0.281 271 V C -1.965 174.125 176.094 -0.007 0.000 1.016 271 V CA -1.672 60.631 62.300 0.006 0.000 0.832 271 V CB 1.166 32.987 31.823 -0.003 0.000 0.999 271 V HN 0.547 nan 8.190 nan 0.000 0.439 272 P HA 0.212 nan 4.420 nan 0.000 0.275 272 P C 0.903 178.159 177.300 -0.073 0.000 1.228 272 P CA -0.123 62.967 63.100 -0.017 0.000 0.786 272 P CB 0.890 32.600 31.700 0.016 0.000 0.927 273 T N 0.059 114.535 114.554 -0.131 0.000 2.788 273 T HA -0.077 4.273 4.350 -0.000 0.000 0.268 273 T C 0.590 174.954 174.700 -0.560 0.000 1.044 273 T CA 1.509 63.407 62.100 -0.337 0.000 1.139 273 T CB -0.436 68.217 68.868 -0.358 0.000 0.867 273 T HN 0.528 nan 8.240 nan 0.000 0.454 274 H N -1.062 118.030 119.070 0.038 0.000 2.930 274 H HA 0.536 5.092 4.556 -0.000 0.000 0.371 274 H C -0.909 174.454 175.328 0.058 0.000 1.169 274 H CA -1.013 55.066 56.048 0.051 0.000 1.157 274 H CB 1.565 31.367 29.762 0.068 0.000 1.789 274 H HN 0.095 nan 8.280 nan 0.000 0.547 275 I N 1.695 122.374 120.570 0.182 0.000 2.474 275 I HA 0.390 4.560 4.170 -0.000 0.000 0.294 275 I C -0.328 175.865 176.117 0.127 0.000 1.005 275 I CA -0.466 60.908 61.300 0.125 0.000 1.113 275 I CB 1.531 39.580 38.000 0.081 0.000 1.289 275 I HN 0.350 nan 8.210 nan 0.000 0.436 276 C N 3.701 123.067 119.300 0.110 0.000 2.888 276 C HA 0.245 4.704 4.460 -0.000 0.000 0.308 276 C C 1.434 176.449 174.990 0.041 0.000 1.213 276 C CA -0.612 58.466 59.018 0.101 0.000 1.461 276 C CB 2.040 29.887 27.740 0.178 0.000 1.934 276 C HN 0.853 nan 8.230 nan 0.000 0.474 277 E N 0.583 120.799 120.200 0.026 0.000 2.106 277 E HA -0.054 4.296 4.350 -0.000 0.000 0.192 277 E C 0.719 177.295 176.600 -0.039 0.000 0.984 277 E CA 1.055 57.455 56.400 0.000 0.000 0.806 277 E CB 0.228 29.930 29.700 0.004 0.000 0.750 277 E HN 0.582 nan 8.360 nan 0.000 0.458 278 S N -2.604 113.047 115.700 -0.082 0.000 2.565 278 S HA 0.487 4.957 4.470 -0.000 0.000 0.269 278 S C -0.556 173.818 174.600 -0.376 0.000 1.153 278 S CA -0.157 57.943 58.200 -0.166 0.000 0.835 278 S CB 1.635 64.765 63.200 -0.116 0.000 1.122 278 S HN 0.061 nan 8.310 nan 0.000 0.462 279 A N 1.885 124.394 122.820 -0.518 0.000 2.218 279 A HA 0.377 4.697 4.320 -0.000 0.000 0.209 279 A C 0.409 177.731 177.584 -0.437 0.000 1.168 279 A CA 0.310 51.804 52.037 -0.906 0.000 0.804 279 A CB -0.237 18.395 19.000 -0.614 0.000 0.834 279 A HN 0.713 nan 8.150 nan 0.000 0.482 280 V N 2.761 122.523 119.914 -0.254 0.000 2.446 280 V HA 0.168 4.288 4.120 -0.000 0.000 0.276 280 V C 0.400 176.452 176.094 -0.070 0.000 1.030 280 V CA 0.063 62.276 62.300 -0.144 0.000 1.033 280 V CB -0.144 31.614 31.823 -0.108 0.000 0.993 280 V HN 0.489 nan 8.190 nan 0.000 0.477 281 I N 1.959 122.506 120.570 -0.039 0.000 2.797 281 I HA 0.708 4.878 4.170 -0.000 0.000 0.310 281 I C 0.035 176.119 176.117 -0.055 0.000 0.990 281 I CA -0.784 60.494 61.300 -0.037 0.000 1.228 281 I CB 1.283 39.220 38.000 -0.105 0.000 1.406 281 I HN 0.383 nan 8.210 nan 0.000 0.534 282 E N 3.214 123.380 120.200 -0.056 0.000 2.266 282 E HA 0.584 4.934 4.350 -0.000 0.000 0.277 282 E C -0.309 176.268 176.600 -0.039 0.000 1.018 282 E CA -0.107 56.270 56.400 -0.039 0.000 0.840 282 E CB 1.407 31.090 29.700 -0.028 0.000 1.082 282 E HN 0.704 nan 8.360 nan 0.000 0.395 283 L N 0.000 121.217 121.223 -0.010 0.000 2.949 283 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 283 L CA 0.000 54.849 54.840 0.015 0.000 0.813 283 L CB 0.000 42.068 42.059 0.014 0.000 0.961 283 L HN 0.000 nan 8.230 nan 0.000 0.502