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 2afk_1_E DATA FIRST_RESID 1 DATA SEQUENCE AMRQCAIYGK GGIGKSTTTQ NLVAALAEMG KKVMIVGCDP KADSTRLILH DATA SEQUENCE SKAQNTIMEM AAEAGTVEDL ELEDVLKAGY GGVKCVESGG PEPGVGCAGR DATA SEQUENCE GVITAINFLE EEGAYEDDLD FVFYDVLGDV VCGGFAMPIR ENKAQEIYIV DATA SEQUENCE CSGEMMAMYA ANNISKGIVK YANSGSVRLG GLICNSRNTD REDELIIALA DATA SEQUENCE NKLGTQMIHF VPRDNVVQRA EIRRMTVIEY DPKAKQADEY RALARKVVDN DATA SEQUENCE KLLVIPNPIT MDELEELLME 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.467 177.584 -0.194 0.000 1.274 1 A CA 0.000 51.968 52.037 -0.116 0.000 0.836 1 A CB 0.000 18.945 19.000 -0.092 0.000 0.831 2 M N 1.719 121.222 119.600 -0.162 0.000 2.084 2 M HA 0.454 4.934 4.480 -0.000 0.000 0.351 2 M C -0.464 175.713 176.300 -0.206 0.000 1.240 2 M CA -0.076 55.108 55.300 -0.193 0.000 1.083 2 M CB 0.134 32.671 32.600 -0.104 0.000 1.593 2 M HN 0.625 nan 8.290 nan 0.000 0.463 3 R N 4.440 124.740 120.500 -0.333 0.000 2.295 3 R HA 0.365 4.705 4.340 -0.000 0.000 0.324 3 R C -0.990 175.272 176.300 -0.062 0.000 0.968 3 R CA -0.497 55.481 56.100 -0.203 0.000 0.837 3 R CB 1.532 31.670 30.300 -0.270 0.000 1.133 3 R HN 0.681 nan 8.270 nan 0.000 0.450 4 Q N 2.713 122.501 119.800 -0.019 0.000 2.333 4 Q HA 0.404 4.744 4.340 -0.000 0.000 0.265 4 Q C -0.918 175.084 176.000 0.003 0.000 0.989 4 Q CA -0.614 55.216 55.803 0.044 0.000 0.842 4 Q CB 2.020 30.813 28.738 0.092 0.000 1.262 4 Q HN 0.634 nan 8.270 nan 0.000 0.451 5 C N 0.985 120.244 119.300 -0.069 0.000 2.889 5 C HA 0.978 5.438 4.460 -0.000 0.000 0.307 5 C C -0.366 174.718 174.990 0.156 0.000 1.251 5 C CA -0.971 58.021 59.018 -0.044 0.000 1.593 5 C CB 1.372 29.029 27.740 -0.139 0.000 2.104 5 C HN 0.873 nan 8.230 nan 0.000 0.476 6 A N 1.402 124.374 122.820 0.253 0.000 2.398 6 A HA 0.824 5.144 4.320 -0.000 0.000 0.301 6 A C -1.065 176.754 177.584 0.391 0.000 1.041 6 A CA -0.310 51.941 52.037 0.356 0.000 0.711 6 A CB 0.581 19.790 19.000 0.348 0.000 1.240 6 A HN 0.831 nan 8.150 nan 0.000 0.420 7 I N 2.786 123.534 120.570 0.296 0.000 2.315 7 I HA 0.343 4.513 4.170 -0.000 0.000 0.291 7 I C -1.030 175.114 176.117 0.046 0.000 1.006 7 I CA -0.285 61.172 61.300 0.261 0.000 1.265 7 I CB 0.763 38.897 38.000 0.223 0.000 1.387 7 I HN 0.624 nan 8.210 nan 0.000 0.475 8 Y N 4.053 124.419 120.300 0.110 0.000 2.487 8 Y HA 0.832 5.382 4.550 -0.000 0.000 0.337 8 Y C 0.681 176.611 175.900 0.051 0.000 1.076 8 Y CA -0.679 57.458 58.100 0.062 0.000 1.115 8 Y CB 2.226 40.703 38.460 0.028 0.000 1.235 8 Y HN 0.603 nan 8.280 nan 0.000 0.468 9 G N 1.186 110.077 108.800 0.152 0.000 2.356 9 G HA2 0.366 4.326 3.960 -0.000 0.000 0.294 9 G HA3 0.366 4.326 3.960 -0.000 0.000 0.294 9 G C -1.929 173.010 174.900 0.064 0.000 1.423 9 G CA -1.277 43.882 45.100 0.098 0.000 0.806 9 G HN 0.401 nan 8.290 nan 0.000 0.527 10 K N 0.061 120.492 120.400 0.052 0.000 2.355 10 K HA 0.528 4.847 4.320 -0.000 0.000 0.270 10 K C 1.020 177.627 176.600 0.013 0.000 1.003 10 K CA 0.644 56.955 56.287 0.040 0.000 0.957 10 K CB 0.475 33.003 32.500 0.046 0.000 0.939 10 K HN 0.880 nan 8.250 nan 0.000 0.482 11 G N 1.281 110.081 108.800 -0.000 0.000 2.353 11 G HA2 0.360 4.320 3.960 -0.000 0.000 0.239 11 G HA3 0.360 4.320 3.960 -0.000 0.000 0.239 11 G C 0.798 175.688 174.900 -0.017 0.000 1.295 11 G CA 0.062 45.150 45.100 -0.019 0.000 0.884 11 G HN 1.001 nan 8.290 nan 0.000 0.537 12 G N 1.501 110.288 108.800 -0.023 0.000 2.199 12 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.254 12 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.254 12 G C 1.290 176.178 174.900 -0.020 0.000 0.982 12 G CA 0.681 45.768 45.100 -0.023 0.000 0.632 12 G HN 0.933 nan 8.290 nan 0.000 0.529 13 I N 1.403 121.964 120.570 -0.015 0.000 2.614 13 I HA 0.370 4.539 4.170 -0.000 0.000 0.258 13 I C 2.007 178.112 176.117 -0.020 0.000 1.189 13 I CA 2.033 63.325 61.300 -0.013 0.000 1.462 13 I CB -0.098 37.902 38.000 0.001 0.000 1.092 13 I HN 1.508 nan 8.210 nan 0.000 0.442 14 G N 0.319 109.106 108.800 -0.022 0.000 2.226 14 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.176 14 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.176 14 G C 1.038 175.922 174.900 -0.027 0.000 1.042 14 G CA 0.296 45.380 45.100 -0.026 0.000 0.732 14 G HN 0.366 nan 8.290 nan 0.000 0.494 15 K N 0.190 120.574 120.400 -0.026 0.000 2.025 15 K HA -0.009 4.310 4.320 -0.000 0.000 0.207 15 K C 2.595 179.168 176.600 -0.046 0.000 1.049 15 K CA 1.577 57.849 56.287 -0.025 0.000 0.933 15 K CB -0.200 32.282 32.500 -0.030 0.000 0.714 15 K HN 0.309 nan 8.250 nan 0.000 0.438 16 S N 0.633 116.301 115.700 -0.053 0.000 2.368 16 S HA -0.116 4.354 4.470 -0.000 0.000 0.225 16 S C 2.070 176.613 174.600 -0.094 0.000 1.030 16 S CA 1.670 59.830 58.200 -0.066 0.000 0.999 16 S CB -0.317 62.848 63.200 -0.059 0.000 0.844 16 S HN 0.336 nan 8.310 nan 0.000 0.459 17 T N 1.950 116.449 114.554 -0.092 0.000 2.708 17 T HA -0.080 4.270 4.350 -0.000 0.000 0.266 17 T C 2.028 176.625 174.700 -0.170 0.000 1.037 17 T CA 1.741 63.769 62.100 -0.120 0.000 1.146 17 T CB -0.652 68.167 68.868 -0.082 0.000 0.865 17 T HN 0.445 nan 8.240 nan 0.000 0.435 18 T N 1.559 116.042 114.554 -0.119 0.000 2.904 18 T HA -0.061 4.289 4.350 -0.000 0.000 0.267 18 T C 2.251 176.822 174.700 -0.214 0.000 1.059 18 T CA 1.220 63.240 62.100 -0.133 0.000 1.137 18 T CB -0.520 68.339 68.868 -0.015 0.000 0.879 18 T HN 0.359 nan 8.240 nan 0.000 0.467 19 T N 2.314 116.757 114.554 -0.185 0.000 2.708 19 T HA -0.107 4.242 4.350 -0.000 0.000 0.266 19 T C 2.170 176.662 174.700 -0.347 0.000 1.037 19 T CA 1.175 63.120 62.100 -0.258 0.000 1.146 19 T CB -0.243 68.544 68.868 -0.136 0.000 0.865 19 T HN 0.457 nan 8.240 nan 0.000 0.435 20 Q N 0.626 120.269 119.800 -0.262 0.000 2.079 20 Q HA -0.039 4.300 4.340 -0.000 0.000 0.200 20 Q C 2.475 178.277 176.000 -0.329 0.000 0.974 20 Q CA 0.919 56.571 55.803 -0.252 0.000 0.840 20 Q CB -0.122 28.502 28.738 -0.190 0.000 0.898 20 Q HN 0.428 nan 8.270 nan 0.000 0.430 21 N N 0.679 119.110 118.700 -0.448 0.000 2.104 21 N HA -0.160 4.580 4.740 -0.000 0.000 0.190 21 N C 1.811 176.971 175.510 -0.583 0.000 1.024 21 N CA 0.902 53.528 53.050 -0.707 0.000 0.853 21 N CB -0.103 37.558 38.487 -1.376 0.000 1.008 21 N HN 0.148 nan 8.380 nan 0.000 0.424 22 L N 1.131 122.074 121.223 -0.468 0.000 2.056 22 L HA -0.050 4.290 4.340 -0.000 0.000 0.207 22 L C 2.114 178.766 176.870 -0.364 0.000 1.078 22 L CA 1.235 55.861 54.840 -0.357 0.000 0.749 22 L CB -0.553 41.263 42.059 -0.406 0.000 0.901 22 L HN -0.135 nan 8.230 nan 0.000 0.433 23 V N 0.064 119.718 119.914 -0.433 0.000 2.358 23 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 23 V C 2.801 178.819 176.094 -0.127 0.000 1.047 23 V CA 1.487 63.593 62.300 -0.323 0.000 1.035 23 V CB -1.284 30.348 31.823 -0.319 0.000 0.658 23 V HN 0.593 nan 8.190 nan 0.000 0.452 24 A N 0.116 122.874 122.820 -0.104 0.000 1.883 24 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 24 A C 2.381 180.032 177.584 0.111 0.000 1.186 24 A CA 2.226 54.305 52.037 0.070 0.000 0.624 24 A CB -0.766 18.209 19.000 -0.041 0.000 0.822 24 A HN 0.573 nan 8.150 nan 0.000 0.444 25 A N -1.160 121.654 122.820 -0.011 0.000 1.968 25 A HA 0.118 4.438 4.320 -0.000 0.000 0.217 25 A C 2.038 179.622 177.584 0.001 0.000 1.169 25 A CA 1.457 53.506 52.037 0.020 0.000 0.638 25 A CB -0.448 18.552 19.000 0.000 0.000 0.812 25 A HN 0.485 nan 8.150 nan 0.000 0.446 26 L N -0.224 120.969 121.223 -0.051 0.000 2.046 26 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 26 L C 2.643 179.519 176.870 0.010 0.000 1.077 26 L CA 2.069 56.878 54.840 -0.052 0.000 0.747 26 L CB -0.808 41.170 42.059 -0.136 0.000 0.896 26 L HN 0.345 nan 8.230 nan 0.000 0.432 27 A N -1.588 121.243 122.820 0.018 0.000 2.067 27 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 27 A C 2.231 179.809 177.584 -0.009 0.000 1.156 27 A CA 1.086 53.134 52.037 0.019 0.000 0.683 27 A CB -0.556 18.442 19.000 -0.003 0.000 0.808 27 A HN 0.530 nan 8.150 nan 0.000 0.455 28 E N -0.468 119.738 120.200 0.010 0.000 2.265 28 E HA -0.117 4.233 4.350 -0.000 0.000 0.196 28 E C 1.475 178.085 176.600 0.018 0.000 0.996 28 E CA 0.871 57.281 56.400 0.016 0.000 0.832 28 E CB -0.116 29.638 29.700 0.090 0.000 0.756 28 E HN 0.692 nan 8.360 nan 0.000 0.491 29 M N -1.334 118.281 119.600 0.025 0.000 2.495 29 M HA 0.124 4.604 4.480 -0.000 0.000 0.237 29 M C 1.043 177.365 176.300 0.036 0.000 1.131 29 M CA 0.702 56.022 55.300 0.032 0.000 1.032 29 M CB 1.070 33.695 32.600 0.042 0.000 1.513 29 M HN 0.218 nan 8.290 nan 0.000 0.488 30 G N 1.020 109.838 108.800 0.029 0.000 2.130 30 G HA2 -0.162 3.797 3.960 -0.000 0.000 0.216 30 G HA3 -0.162 3.797 3.960 -0.000 0.000 0.216 30 G C -0.212 174.724 174.900 0.061 0.000 0.999 30 G CA -0.400 44.718 45.100 0.030 0.000 0.686 30 G HN 0.263 nan 8.290 nan 0.000 0.515 31 K N 0.647 121.102 120.400 0.092 0.000 2.143 31 K HA 0.395 4.715 4.320 -0.000 0.000 0.272 31 K C 0.375 177.066 176.600 0.151 0.000 1.001 31 K CA -0.364 56.024 56.287 0.168 0.000 0.915 31 K CB 1.230 33.882 32.500 0.253 0.000 1.047 31 K HN 0.210 nan 8.250 nan 0.000 0.458 32 K N 2.176 122.670 120.400 0.157 0.000 2.234 32 K HA 0.370 4.690 4.320 -0.000 0.000 0.277 32 K C -0.547 176.171 176.600 0.196 0.000 1.038 32 K CA -0.565 55.795 56.287 0.122 0.000 0.888 32 K CB 1.220 33.766 32.500 0.076 0.000 1.091 32 K HN 0.217 nan 8.250 nan 0.000 0.467 33 V N 3.796 123.821 119.914 0.184 0.000 2.925 33 V HA 0.452 4.572 4.120 -0.000 0.000 0.311 33 V C -0.617 175.580 176.094 0.172 0.000 1.104 33 V CA -1.012 61.439 62.300 0.251 0.000 0.954 33 V CB 2.217 34.231 31.823 0.319 0.000 1.022 33 V HN 0.796 nan 8.190 nan 0.000 0.427 34 M N 4.204 123.914 119.600 0.183 0.000 2.535 34 M HA 0.731 5.211 4.480 -0.000 0.000 0.314 34 M C -1.873 174.494 176.300 0.111 0.000 1.153 34 M CA -0.511 54.850 55.300 0.102 0.000 0.924 34 M CB 1.939 34.570 32.600 0.051 0.000 1.710 34 M HN 0.609 nan 8.290 nan 0.000 0.451 35 I N 3.946 124.545 120.570 0.049 0.000 2.465 35 I HA 0.442 4.612 4.170 -0.000 0.000 0.291 35 I C -1.093 174.999 176.117 -0.041 0.000 1.014 35 I CA -1.002 60.322 61.300 0.040 0.000 1.093 35 I CB 2.062 40.080 38.000 0.029 0.000 1.267 35 I HN 0.348 nan 8.210 nan 0.000 0.431 36 V N 4.925 124.775 119.914 -0.107 0.000 2.334 36 V HA 0.456 4.576 4.120 -0.000 0.000 0.281 36 V C 0.645 176.729 176.094 -0.017 0.000 1.016 36 V CA -0.615 61.613 62.300 -0.119 0.000 0.832 36 V CB 1.254 32.902 31.823 -0.292 0.000 0.999 36 V HN 0.902 nan 8.190 nan 0.000 0.439 37 G N 2.702 111.506 108.800 0.007 0.000 2.355 37 G HA2 0.352 4.312 3.960 -0.000 0.000 0.276 37 G HA3 0.352 4.312 3.960 -0.000 0.000 0.276 37 G C 0.122 175.061 174.900 0.065 0.000 1.198 37 G CA -0.174 44.946 45.100 0.033 0.000 0.876 37 G HN 0.830 nan 8.290 nan 0.000 0.478 38 C N 3.030 122.394 119.300 0.106 0.000 2.624 38 C HA 0.364 4.824 4.460 -0.000 0.000 0.263 38 C C -0.023 175.088 174.990 0.202 0.000 1.587 38 C CA -0.967 58.141 59.018 0.150 0.000 1.718 38 C CB -1.333 26.533 27.740 0.211 0.000 3.050 38 C HN 0.752 nan 8.230 nan 0.000 0.517 39 D N 0.969 121.459 120.400 0.150 0.000 2.879 39 D HA 0.259 4.899 4.640 -0.000 0.000 0.236 39 D C -1.888 174.485 176.300 0.121 0.000 1.171 39 D CA -1.270 52.832 54.000 0.170 0.000 0.868 39 D CB 3.006 43.850 40.800 0.073 0.000 1.598 39 D HN -0.048 nan 8.370 nan 0.000 0.497 40 P HA -0.132 nan 4.420 nan 0.000 0.222 40 P C 0.841 178.168 177.300 0.045 0.000 1.147 40 P CA 0.874 64.029 63.100 0.092 0.000 0.790 40 P CB 0.276 32.044 31.700 0.114 0.000 0.780 41 K N -0.239 120.179 120.400 0.031 0.000 2.432 41 K HA 0.163 4.482 4.320 -0.000 0.000 0.196 41 K C 1.163 177.761 176.600 -0.002 0.000 1.038 41 K CA 0.710 57.001 56.287 0.008 0.000 0.986 41 K CB -0.829 31.669 32.500 -0.004 0.000 0.782 41 K HN 0.044 nan 8.250 nan 0.000 0.485 42 A N 3.132 125.955 122.820 0.004 0.000 2.687 42 A HA -0.164 4.156 4.320 -0.000 0.000 0.299 42 A C 0.471 178.039 177.584 -0.027 0.000 1.497 42 A CA 1.205 53.237 52.037 -0.008 0.000 0.751 42 A CB -2.057 16.936 19.000 -0.012 0.000 1.048 42 A HN 0.678 nan 8.150 nan 0.000 0.464 43 D N -1.253 119.130 120.400 -0.028 0.000 2.369 43 D HA 0.196 4.836 4.640 -0.000 0.000 0.211 43 D C 1.218 177.489 176.300 -0.048 0.000 1.077 43 D CA 0.727 54.701 54.000 -0.043 0.000 0.842 43 D CB -0.536 40.239 40.800 -0.042 0.000 0.947 43 D HN 0.312 nan 8.370 nan 0.000 0.509 44 S N -0.134 115.544 115.700 -0.036 0.000 2.402 44 S HA -0.091 4.379 4.470 -0.000 0.000 0.229 44 S C 1.727 176.298 174.600 -0.048 0.000 1.021 44 S CA 1.642 59.821 58.200 -0.036 0.000 0.974 44 S CB -0.195 62.997 63.200 -0.012 0.000 0.800 44 S HN 0.655 nan 8.310 nan 0.000 0.484 45 T N -1.574 112.950 114.554 -0.051 0.000 3.145 45 T HA 0.345 4.695 4.350 -0.000 0.000 0.281 45 T C 1.092 175.747 174.700 -0.076 0.000 1.003 45 T CA -0.463 61.604 62.100 -0.055 0.000 0.901 45 T CB 0.159 69.004 68.868 -0.039 0.000 1.112 45 T HN 0.124 nan 8.240 nan 0.000 0.535 46 R N 0.652 121.098 120.500 -0.091 0.000 2.092 46 R HA 0.169 4.508 4.340 -0.000 0.000 0.231 46 R C 1.966 178.203 176.300 -0.104 0.000 1.119 46 R CA 1.012 57.042 56.100 -0.117 0.000 0.970 46 R CB -0.418 29.816 30.300 -0.109 0.000 0.864 46 R HN 0.422 nan 8.270 nan 0.000 0.440 47 L N 0.438 121.602 121.223 -0.099 0.000 2.083 47 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 47 L C 2.170 178.986 176.870 -0.090 0.000 1.083 47 L CA 0.804 55.578 54.840 -0.109 0.000 0.752 47 L CB -0.224 41.755 42.059 -0.134 0.000 0.899 47 L HN 0.245 nan 8.230 nan 0.000 0.433 48 I N -0.711 119.820 120.570 -0.066 0.000 2.761 48 I HA -0.133 4.037 4.170 -0.000 0.000 0.261 48 I C 2.042 178.176 176.117 0.028 0.000 1.198 48 I CA 1.108 62.402 61.300 -0.010 0.000 1.482 48 I CB -0.430 37.570 38.000 0.000 0.000 1.100 48 I HN 0.252 nan 8.210 nan 0.000 0.445 49 L N -0.289 120.926 121.223 -0.013 0.000 2.292 49 L HA 0.071 4.411 4.340 -0.000 0.000 0.196 49 L C 1.032 177.959 176.870 0.095 0.000 1.246 49 L CA 0.672 55.519 54.840 0.013 0.000 0.864 49 L CB -0.373 41.618 42.059 -0.113 0.000 1.044 49 L HN 0.357 nan 8.230 nan 0.000 0.504 50 H N -3.778 115.291 119.070 -0.002 0.000 2.976 50 H HA 0.083 4.639 4.556 -0.000 0.000 0.248 50 H C -0.479 174.842 175.328 -0.010 0.000 1.523 50 H CA -0.454 55.592 56.048 -0.003 0.000 1.191 50 H CB 0.274 30.039 29.762 0.005 0.000 1.875 50 H HN -0.064 nan 8.280 nan 0.000 0.706 51 S N 1.454 117.322 115.700 0.280 0.000 2.629 51 S HA 0.157 4.627 4.470 -0.000 0.000 0.302 51 S C 0.129 174.672 174.600 -0.094 0.000 1.244 51 S CA 0.849 59.127 58.200 0.130 0.000 1.098 51 S CB -1.251 62.087 63.200 0.229 0.000 0.858 51 S HN 0.838 nan 8.310 nan 0.000 0.502 52 K N 1.582 121.914 120.400 -0.113 0.000 0.841 52 K HA -0.219 4.101 4.320 -0.000 0.000 0.809 52 K C -0.162 176.327 176.600 -0.186 0.000 2.059 52 K CA 0.583 56.798 56.287 -0.121 0.000 1.442 52 K CB -1.233 31.234 32.500 -0.055 0.000 2.678 52 K HN 0.985 nan 8.250 nan 0.000 0.259 53 A N 1.743 124.496 122.820 -0.112 0.000 2.409 53 A HA 0.257 4.577 4.320 -0.000 0.000 0.262 53 A C 0.109 177.641 177.584 -0.087 0.000 1.113 53 A CA 0.034 52.012 52.037 -0.097 0.000 0.790 53 A CB 1.280 20.246 19.000 -0.057 0.000 1.046 53 A HN 0.448 nan 8.150 nan 0.000 0.496 54 Q N 1.260 121.007 119.800 -0.088 0.000 2.270 54 Q HA 0.218 4.558 4.340 -0.000 0.000 0.167 54 Q C -0.113 175.879 176.000 -0.014 0.000 1.023 54 Q CA -0.431 55.352 55.803 -0.035 0.000 1.070 54 Q CB 0.258 28.992 28.738 -0.006 0.000 1.504 54 Q HN 0.750 nan 8.270 nan 0.000 0.536 55 N N 0.909 119.612 118.700 0.004 0.000 2.440 55 N HA 0.019 4.759 4.740 -0.000 0.000 0.265 55 N C -0.494 175.007 175.510 -0.015 0.000 1.239 55 N CA 0.339 53.386 53.050 -0.005 0.000 0.909 55 N CB 0.184 38.672 38.487 0.002 0.000 1.066 55 N HN 0.588 nan 8.380 nan 0.000 0.474 56 T N -1.031 113.507 114.554 -0.026 0.000 2.881 56 T HA 0.413 4.763 4.350 -0.000 0.000 0.278 56 T C 1.833 176.497 174.700 -0.061 0.000 0.982 56 T CA -0.802 61.278 62.100 -0.034 0.000 0.989 56 T CB 0.783 69.633 68.868 -0.030 0.000 1.058 56 T HN 0.323 nan 8.240 nan 0.000 0.529 57 I N 0.492 121.013 120.570 -0.081 0.000 2.226 57 I HA -0.144 4.026 4.170 -0.000 0.000 0.245 57 I C 2.423 178.438 176.117 -0.172 0.000 1.100 57 I CA 1.148 62.346 61.300 -0.171 0.000 1.374 57 I CB -0.323 37.559 38.000 -0.196 0.000 1.057 57 I HN 0.559 nan 8.210 nan 0.000 0.413 58 M N -0.030 119.504 119.600 -0.111 0.000 2.229 58 M HA -0.169 4.311 4.480 -0.000 0.000 0.264 58 M C 2.114 178.369 176.300 -0.075 0.000 1.063 58 M CA 1.478 56.723 55.300 -0.093 0.000 1.114 58 M CB -1.229 31.335 32.600 -0.060 0.000 1.387 58 M HN 0.223 nan 8.290 nan 0.000 0.420 59 E N -0.052 120.111 120.200 -0.061 0.000 2.077 59 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 59 E C 1.997 178.565 176.600 -0.053 0.000 0.989 59 E CA 1.198 57.571 56.400 -0.046 0.000 0.800 59 E CB 0.190 29.870 29.700 -0.034 0.000 0.746 59 E HN 0.244 nan 8.360 nan 0.000 0.452 60 M N -0.006 119.551 119.600 -0.071 0.000 2.132 60 M HA -0.048 4.432 4.480 -0.000 0.000 0.263 60 M C 2.417 178.665 176.300 -0.087 0.000 1.065 60 M CA 1.389 56.645 55.300 -0.074 0.000 1.122 60 M CB -1.173 31.375 32.600 -0.087 0.000 1.365 60 M HN 0.186 nan 8.290 nan 0.000 0.411 61 A N 0.430 123.176 122.820 -0.122 0.000 1.902 61 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 61 A C 2.462 180.003 177.584 -0.070 0.000 1.181 61 A CA 2.244 54.211 52.037 -0.117 0.000 0.623 61 A CB -0.943 17.967 19.000 -0.151 0.000 0.818 61 A HN 0.475 nan 8.150 nan 0.000 0.443 62 A N -0.454 122.330 122.820 -0.059 0.000 1.902 62 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 62 A C 2.108 179.673 177.584 -0.031 0.000 1.181 62 A CA 1.771 53.785 52.037 -0.039 0.000 0.623 62 A CB -0.459 18.521 19.000 -0.033 0.000 0.818 62 A HN 0.622 nan 8.150 nan 0.000 0.443 63 E N 0.439 120.620 120.200 -0.033 0.000 2.047 63 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 63 E C 2.067 178.654 176.600 -0.022 0.000 0.987 63 E CA 1.238 57.624 56.400 -0.024 0.000 0.799 63 E CB -0.297 29.390 29.700 -0.022 0.000 0.752 63 E HN 0.443 nan 8.360 nan 0.000 0.449 64 A N -0.055 122.748 122.820 -0.028 0.000 2.067 64 A HA 0.092 4.412 4.320 -0.000 0.000 0.219 64 A C 1.901 179.474 177.584 -0.018 0.000 1.158 64 A CA 1.918 53.942 52.037 -0.021 0.000 0.661 64 A CB -0.409 18.575 19.000 -0.027 0.000 0.801 64 A HN 0.567 nan 8.150 nan 0.000 0.452 65 G N -1.938 106.847 108.800 -0.024 0.000 2.475 65 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.209 65 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.209 65 G C 0.566 175.451 174.900 -0.024 0.000 1.127 65 G CA 0.639 45.728 45.100 -0.019 0.000 0.681 65 G HN 1.818 nan 8.290 nan 0.000 0.517 66 T N -2.445 112.093 114.554 -0.026 0.000 2.868 66 T HA 0.620 4.970 4.350 -0.000 0.000 0.306 66 T C 1.074 175.749 174.700 -0.042 0.000 1.224 66 T CA 0.385 62.468 62.100 -0.029 0.000 1.012 66 T CB 1.796 70.657 68.868 -0.012 0.000 1.221 66 T HN 0.904 nan 8.240 nan 0.000 0.499 67 V N 1.030 120.911 119.914 -0.055 0.000 2.546 67 V HA -0.150 3.970 4.120 -0.000 0.000 0.254 67 V C 2.524 178.620 176.094 0.002 0.000 1.076 67 V CA 2.138 64.385 62.300 -0.089 0.000 1.087 67 V CB -1.232 30.555 31.823 -0.060 0.000 0.674 67 V HN 0.904 nan 8.190 nan 0.000 0.470 68 E N 0.377 120.595 120.200 0.030 0.000 2.077 68 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 68 E C 1.950 178.586 176.600 0.060 0.000 0.989 68 E CA 1.383 57.819 56.400 0.060 0.000 0.800 68 E CB -0.329 29.394 29.700 0.039 0.000 0.746 68 E HN 0.626 nan 8.360 nan 0.000 0.452 69 D N 0.030 120.448 120.400 0.030 0.000 2.269 69 D HA -0.067 4.573 4.640 -0.000 0.000 0.208 69 D C 0.429 176.750 176.300 0.035 0.000 0.963 69 D CA 0.134 54.150 54.000 0.026 0.000 0.864 69 D CB -0.087 40.718 40.800 0.007 0.000 0.936 69 D HN 0.100 nan 8.370 nan 0.000 0.505 70 L N 2.245 123.483 121.223 0.025 0.000 2.462 70 L HA 0.033 4.373 4.340 -0.000 0.000 0.272 70 L C 0.206 177.182 176.870 0.176 0.000 1.166 70 L CA -0.013 54.838 54.840 0.019 0.000 0.880 70 L CB 0.253 42.205 42.059 -0.179 0.000 1.142 70 L HN -0.146 nan 8.230 nan 0.000 0.473 71 E N 4.882 125.172 120.200 0.150 0.000 2.266 71 E HA 0.071 4.421 4.350 -0.000 0.000 0.277 71 E C 0.703 177.462 176.600 0.265 0.000 1.018 71 E CA -0.619 55.884 56.400 0.172 0.000 0.840 71 E CB 1.505 31.256 29.700 0.086 0.000 1.082 71 E HN 0.647 nan 8.360 nan 0.000 0.395 72 L N 3.391 124.723 121.223 0.182 0.000 2.056 72 L HA -0.164 4.175 4.340 -0.000 0.000 0.207 72 L C 2.054 178.979 176.870 0.091 0.000 1.078 72 L CA 2.047 56.961 54.840 0.124 0.000 0.749 72 L CB -0.517 41.482 42.059 -0.099 0.000 0.901 72 L HN 0.707 nan 8.230 nan 0.000 0.433 73 E N -0.908 119.323 120.200 0.052 0.000 2.204 73 E HA -0.276 4.074 4.350 -0.000 0.000 0.195 73 E C 1.357 177.985 176.600 0.046 0.000 0.990 73 E CA 1.578 58.000 56.400 0.036 0.000 0.821 73 E CB -0.373 29.340 29.700 0.022 0.000 0.750 73 E HN 0.476 nan 8.360 nan 0.000 0.477 74 D N 0.804 121.241 120.400 0.062 0.000 2.144 74 D HA -0.136 4.504 4.640 -0.000 0.000 0.200 74 D C 2.058 178.385 176.300 0.045 0.000 0.978 74 D CA 1.961 55.990 54.000 0.048 0.000 0.833 74 D CB 0.311 41.137 40.800 0.044 0.000 0.961 74 D HN 0.328 nan 8.370 nan 0.000 0.470 75 V N -1.762 118.194 119.914 0.069 0.000 3.431 75 V HA 0.244 4.364 4.120 -0.000 0.000 0.253 75 V C 0.506 176.631 176.094 0.051 0.000 1.184 75 V CA -0.276 62.057 62.300 0.056 0.000 1.104 75 V CB -0.213 31.653 31.823 0.071 0.000 0.799 75 V HN -0.024 nan 8.190 nan 0.000 0.462 76 L N 2.530 123.784 121.223 0.051 0.000 2.281 76 L HA 0.565 4.904 4.340 -0.000 0.000 0.285 76 L C -0.245 176.639 176.870 0.023 0.000 1.074 76 L CA 0.116 54.972 54.840 0.026 0.000 0.817 76 L CB 0.445 42.510 42.059 0.010 0.000 1.168 76 L HN 0.292 nan 8.230 nan 0.000 0.434 77 K N 4.160 124.573 120.400 0.021 0.000 2.427 77 K HA 0.770 5.090 4.320 -0.000 0.000 0.252 77 K C -0.894 175.723 176.600 0.028 0.000 0.931 77 K CA -0.731 55.573 56.287 0.029 0.000 0.793 77 K CB 1.878 34.403 32.500 0.042 0.000 1.211 77 K HN 0.669 nan 8.250 nan 0.000 0.426 78 A N 1.653 124.490 122.820 0.029 0.000 2.401 78 A HA 0.653 4.973 4.320 -0.000 0.000 0.259 78 A C 0.236 177.845 177.584 0.043 0.000 1.103 78 A CA 0.211 52.263 52.037 0.026 0.000 0.789 78 A CB 0.440 19.449 19.000 0.015 0.000 1.035 78 A HN 0.808 nan 8.150 nan 0.000 0.491 79 G N -0.355 108.472 108.800 0.045 0.000 3.209 79 G HA2 0.470 4.430 3.960 -0.000 0.000 0.236 79 G HA3 0.470 4.430 3.960 -0.000 0.000 0.236 79 G C -0.608 174.347 174.900 0.092 0.000 1.329 79 G CA -0.679 44.468 45.100 0.079 0.000 1.015 79 G HN 0.832 nan 8.290 nan 0.000 0.571 80 Y N 0.451 120.755 120.300 0.007 0.000 2.610 80 Y HA 0.325 4.875 4.550 -0.000 0.000 0.332 80 Y C 1.388 177.287 175.900 -0.001 0.000 1.201 80 Y CA 1.430 59.531 58.100 0.003 0.000 1.465 80 Y CB 0.695 39.153 38.460 -0.004 0.000 1.283 80 Y HN 1.389 nan 8.280 nan 0.000 0.563 81 G N 2.797 111.144 108.800 -0.756 0.000 2.162 81 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.260 81 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.260 81 G C 1.049 175.819 174.900 -0.218 0.000 0.976 81 G CA 0.735 45.489 45.100 -0.576 0.000 0.655 81 G HN 2.193 nan 8.290 nan 0.000 0.533 82 G N -2.192 106.527 108.800 -0.134 0.000 2.148 82 G HA2 -0.053 3.906 3.960 -0.000 0.000 0.254 82 G HA3 -0.053 3.906 3.960 -0.000 0.000 0.254 82 G C 0.551 175.441 174.900 -0.016 0.000 0.981 82 G CA 0.629 45.696 45.100 -0.056 0.000 0.670 82 G HN 1.682 nan 8.290 nan 0.000 0.528 83 V N 1.373 121.283 119.914 -0.007 0.000 2.485 83 V HA 0.173 4.293 4.120 -0.000 0.000 0.287 83 V C 1.018 177.130 176.094 0.030 0.000 1.022 83 V CA 0.482 62.798 62.300 0.028 0.000 1.067 83 V CB 0.961 32.810 31.823 0.043 0.000 0.967 83 V HN 0.330 nan 8.190 nan 0.000 0.479 84 K N 4.712 125.131 120.400 0.032 0.000 2.276 84 K HA 0.471 4.790 4.320 -0.000 0.000 0.285 84 K C -0.524 176.085 176.600 0.016 0.000 1.062 84 K CA -0.365 55.934 56.287 0.020 0.000 0.918 84 K CB 0.735 33.242 32.500 0.011 0.000 1.055 84 K HN 0.842 nan 8.250 nan 0.000 0.477 85 C N 1.418 120.723 119.300 0.009 0.000 2.507 85 C HA 0.774 5.234 4.460 -0.000 0.000 0.319 85 C C -0.144 174.842 174.990 -0.006 0.000 1.208 85 C CA -1.142 57.876 59.018 -0.001 0.000 1.619 85 C CB 0.663 28.402 27.740 -0.001 0.000 2.230 85 C HN 0.621 nan 8.230 nan 0.000 0.492 86 V N 1.658 121.563 119.914 -0.014 0.000 2.971 86 V HA 0.704 4.824 4.120 -0.000 0.000 0.309 86 V C -1.503 174.586 176.094 -0.007 0.000 1.130 86 V CA -0.036 62.260 62.300 -0.007 0.000 0.964 86 V CB 2.145 33.965 31.823 -0.006 0.000 1.029 86 V HN 0.958 nan 8.190 nan 0.000 0.427 87 E N 2.658 122.857 120.200 -0.003 0.000 2.210 87 E HA 0.467 4.817 4.350 -0.000 0.000 0.266 87 E C 0.285 176.884 176.600 -0.001 0.000 0.883 87 E CA -0.360 56.039 56.400 -0.002 0.000 0.761 87 E CB 2.277 31.970 29.700 -0.011 0.000 1.156 87 E HN 0.731 nan 8.360 nan 0.000 0.412 88 S N 1.320 117.028 115.700 0.012 0.000 2.406 88 S HA 0.055 4.525 4.470 -0.000 0.000 0.228 88 S C 1.031 175.627 174.600 -0.008 0.000 1.020 88 S CA 0.703 58.907 58.200 0.006 0.000 0.965 88 S CB -0.164 63.052 63.200 0.027 0.000 0.798 88 S HN 0.860 nan 8.310 nan 0.000 0.488 89 G N 0.357 109.159 108.800 0.003 0.000 2.697 89 G HA2 0.275 4.235 3.960 -0.000 0.000 0.240 89 G HA3 0.275 4.235 3.960 -0.000 0.000 0.240 89 G C 0.021 174.927 174.900 0.009 0.000 1.346 89 G CA -0.542 44.557 45.100 -0.001 0.000 0.887 89 G HN 1.440 nan 8.290 nan 0.000 0.569 90 G N -1.662 107.141 108.800 0.005 0.000 2.368 90 G HA2 0.659 4.618 3.960 -0.000 0.000 0.302 90 G HA3 0.659 4.618 3.960 -0.000 0.000 0.302 90 G C -2.755 172.154 174.900 0.016 0.000 1.329 90 G CA 0.540 45.648 45.100 0.013 0.000 0.935 90 G HN 1.348 nan 8.290 nan 0.000 0.590 91 P HA 0.376 nan 4.420 nan 0.000 0.275 91 P C -0.235 177.078 177.300 0.021 0.000 1.266 91 P CA -0.134 62.977 63.100 0.018 0.000 0.793 91 P CB 1.036 32.748 31.700 0.020 0.000 1.074 92 E N 0.352 120.561 120.200 0.014 0.000 2.374 92 E HA 0.218 4.567 4.350 -0.000 0.000 0.260 92 E C -2.002 174.608 176.600 0.017 0.000 1.101 92 E CA -1.520 54.887 56.400 0.012 0.000 0.907 92 E CB -0.536 29.168 29.700 0.007 0.000 1.014 92 E HN 0.367 nan 8.360 nan 0.000 0.427 93 P HA 0.025 nan 4.420 nan 0.000 0.268 93 P C 0.192 177.501 177.300 0.016 0.000 1.204 93 P CA 0.831 63.941 63.100 0.017 0.000 0.768 93 P CB 0.520 32.226 31.700 0.009 0.000 0.842 94 G N 0.754 109.567 108.800 0.021 0.000 2.141 94 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.242 94 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.242 94 G C -0.162 174.749 174.900 0.019 0.000 0.982 94 G CA 0.001 45.112 45.100 0.019 0.000 0.662 94 G HN 0.711 nan 8.290 nan 0.000 0.527 95 V N -1.241 118.686 119.914 0.022 0.000 3.216 95 V HA 0.875 4.995 4.120 -0.000 0.000 0.302 95 V C 0.804 176.911 176.094 0.023 0.000 1.286 95 V CA 1.315 63.627 62.300 0.019 0.000 1.048 95 V CB 1.694 33.525 31.823 0.013 0.000 1.081 95 V HN 2.404 nan 8.190 nan 0.000 0.442 96 G N 1.960 110.772 108.800 0.019 0.000 2.642 96 G HA2 -0.082 3.877 3.960 -0.000 0.000 0.231 96 G HA3 -0.082 3.877 3.960 -0.000 0.000 0.231 96 G C -0.235 174.680 174.900 0.026 0.000 1.338 96 G CA 0.104 45.215 45.100 0.018 0.000 0.883 96 G HN 2.157 nan 8.290 nan 0.000 0.570 97 C N 0.268 119.581 119.300 0.023 0.000 2.781 97 C HA 0.773 5.233 4.460 -0.000 0.000 0.348 97 C C 1.547 176.546 174.990 0.015 0.000 1.051 97 C CA 0.488 59.523 59.018 0.027 0.000 1.347 97 C CB 0.175 27.919 27.740 0.007 0.000 1.846 97 C HN 2.142 nan 8.230 nan 0.000 0.473 98 A N 3.575 126.436 122.820 0.067 0.000 2.015 98 A HA 0.156 4.476 4.320 -0.000 0.000 0.219 98 A C 2.109 179.570 177.584 -0.205 0.000 1.163 98 A CA 1.988 54.058 52.037 0.055 0.000 0.646 98 A CB -0.632 18.539 19.000 0.286 0.000 0.806 98 A HN 1.379 nan 8.150 nan 0.000 0.448 99 G N -0.033 108.599 108.800 -0.280 0.000 2.446 99 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 99 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 99 G C 1.689 176.392 174.900 -0.329 0.000 1.168 99 G CA 1.237 45.988 45.100 -0.581 0.000 0.771 99 G HN 0.532 nan 8.290 nan 0.000 0.551 100 R N 0.930 121.334 120.500 -0.159 0.000 2.120 100 R HA 0.053 4.393 4.340 -0.000 0.000 0.234 100 R C 2.596 178.842 176.300 -0.090 0.000 1.123 100 R CA 1.711 57.753 56.100 -0.096 0.000 0.975 100 R CB -1.047 29.223 30.300 -0.050 0.000 0.866 100 R HN 0.249 nan 8.270 nan 0.000 0.446 101 G N -0.496 108.245 108.800 -0.099 0.000 2.418 101 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 101 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 101 G C 1.383 176.240 174.900 -0.071 0.000 1.158 101 G CA 0.980 46.038 45.100 -0.070 0.000 0.771 101 G HN 0.241 nan 8.290 nan 0.000 0.545 102 V N 1.117 120.953 119.914 -0.129 0.000 2.358 102 V HA -0.129 3.990 4.120 -0.000 0.000 0.246 102 V C 2.786 178.861 176.094 -0.031 0.000 1.047 102 V CA 1.527 63.773 62.300 -0.089 0.000 1.035 102 V CB -0.345 31.351 31.823 -0.210 0.000 0.658 102 V HN 0.400 nan 8.190 nan 0.000 0.452 103 I N -0.175 120.359 120.570 -0.059 0.000 2.252 103 I HA -0.209 3.960 4.170 -0.000 0.000 0.245 103 I C 2.524 178.658 176.117 0.027 0.000 1.102 103 I CA 1.750 63.046 61.300 -0.008 0.000 1.385 103 I CB -0.706 37.279 38.000 -0.024 0.000 1.064 103 I HN 0.277 nan 8.210 nan 0.000 0.414 104 T N 0.735 115.293 114.554 0.007 0.000 2.777 104 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 104 T C 2.081 176.817 174.700 0.060 0.000 1.040 104 T CA 1.477 63.590 62.100 0.023 0.000 1.141 104 T CB -0.279 68.579 68.868 -0.017 0.000 0.868 104 T HN 0.465 nan 8.240 nan 0.000 0.444 105 A N 1.509 124.353 122.820 0.041 0.000 1.898 105 A HA -0.022 4.298 4.320 -0.000 0.000 0.216 105 A C 2.219 179.904 177.584 0.168 0.000 1.181 105 A CA 1.047 53.132 52.037 0.080 0.000 0.620 105 A CB -0.584 18.439 19.000 0.039 0.000 0.819 105 A HN 0.382 nan 8.150 nan 0.000 0.442 106 I N 0.752 121.413 120.570 0.153 0.000 2.252 106 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 106 I C 1.730 177.965 176.117 0.197 0.000 1.102 106 I CA 1.269 62.690 61.300 0.202 0.000 1.385 106 I CB -1.661 36.473 38.000 0.223 0.000 1.064 106 I HN 0.303 nan 8.210 nan 0.000 0.414 107 N N 0.765 119.565 118.700 0.166 0.000 2.223 107 N HA -0.202 4.538 4.740 -0.000 0.000 0.185 107 N C 1.787 177.394 175.510 0.162 0.000 1.016 107 N CA 0.951 54.090 53.050 0.147 0.000 0.863 107 N CB -0.576 37.978 38.487 0.112 0.000 0.983 107 N HN 0.327 nan 8.380 nan 0.000 0.429 108 F N 1.537 121.499 119.950 0.021 0.000 2.146 108 F HA 0.021 4.547 4.527 -0.000 0.000 0.298 108 F C 1.938 177.723 175.800 -0.025 0.000 1.096 108 F CA 0.943 58.942 58.000 -0.002 0.000 1.275 108 F CB -0.295 38.698 39.000 -0.012 0.000 1.008 108 F HN -0.091 nan 8.300 nan 0.000 0.480 109 L N 0.108 121.291 121.223 -0.067 0.000 2.141 109 L HA -0.157 4.182 4.340 -0.000 0.000 0.209 109 L C 2.400 179.105 176.870 -0.274 0.000 1.094 109 L CA 1.465 56.115 54.840 -0.316 0.000 0.763 109 L CB -0.735 41.124 42.059 -0.333 0.000 0.908 109 L HN 0.185 nan 8.230 nan 0.000 0.437 110 E N 0.858 121.047 120.200 -0.018 0.000 2.047 110 E HA -0.264 4.085 4.350 -0.000 0.000 0.191 110 E C 2.007 178.614 176.600 0.012 0.000 0.987 110 E CA 1.530 58.017 56.400 0.146 0.000 0.799 110 E CB -0.005 29.815 29.700 0.200 0.000 0.752 110 E HN 0.416 nan 8.360 nan 0.000 0.449 111 E N -0.408 119.756 120.200 -0.059 0.000 2.106 111 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 111 E C 1.242 177.735 176.600 -0.178 0.000 0.984 111 E CA 1.128 57.474 56.400 -0.089 0.000 0.806 111 E CB 0.086 29.754 29.700 -0.054 0.000 0.750 111 E HN 0.183 nan 8.360 nan 0.000 0.458 112 E N -0.853 119.135 120.200 -0.355 0.000 2.474 112 E HA 0.055 4.405 4.350 -0.000 0.000 0.194 112 E C 0.939 177.403 176.600 -0.225 0.000 1.041 112 E CA 0.687 56.872 56.400 -0.357 0.000 0.874 112 E CB 0.901 30.213 29.700 -0.646 0.000 0.914 112 E HN 0.413 nan 8.360 nan 0.000 0.498 113 G N 1.413 110.110 108.800 -0.172 0.000 2.160 113 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.244 113 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.244 113 G C 1.140 175.974 174.900 -0.110 0.000 1.022 113 G CA 0.613 45.661 45.100 -0.087 0.000 0.741 113 G HN 0.417 nan 8.290 nan 0.000 0.508 114 A N -0.935 121.744 122.820 -0.234 0.000 2.024 114 A HA 0.108 4.428 4.320 -0.000 0.000 0.220 114 A C 1.910 179.406 177.584 -0.146 0.000 1.164 114 A CA 2.208 54.109 52.037 -0.227 0.000 0.643 114 A CB -0.401 18.402 19.000 -0.329 0.000 0.806 114 A HN 0.717 nan 8.150 nan 0.000 0.451 115 Y N -0.266 120.015 120.300 -0.031 0.000 2.200 115 Y HA -0.026 4.524 4.550 -0.000 0.000 0.290 115 Y C 1.620 177.509 175.900 -0.018 0.000 1.137 115 Y CA 0.852 58.943 58.100 -0.014 0.000 1.163 115 Y CB -0.207 38.253 38.460 -0.000 0.000 0.988 115 Y HN 0.239 nan 8.280 nan 0.000 0.518 116 E N 2.067 122.345 120.200 0.130 0.000 2.323 116 E HA 0.000 4.350 4.350 -0.000 0.000 0.313 116 E C -1.047 175.571 176.600 0.031 0.000 1.236 116 E CA 0.261 56.699 56.400 0.063 0.000 1.333 116 E CB -0.841 28.879 29.700 0.034 0.000 1.138 116 E HN 0.449 nan 8.360 nan 0.000 0.492 117 D N 0.049 120.473 120.400 0.039 0.000 2.596 117 D HA 0.018 4.658 4.640 -0.000 0.000 0.262 117 D C -0.884 175.431 176.300 0.024 0.000 1.210 117 D CA -0.709 53.304 54.000 0.022 0.000 0.873 117 D CB 1.022 41.832 40.800 0.017 0.000 1.408 117 D HN 0.036 nan 8.370 nan 0.000 0.441 118 D N 2.324 122.733 120.400 0.015 0.000 2.767 118 D HA 0.065 4.705 4.640 -0.000 0.000 0.231 118 D C -0.229 176.080 176.300 0.015 0.000 1.105 118 D CA -0.101 53.904 54.000 0.009 0.000 1.024 118 D CB -0.401 40.402 40.800 0.006 0.000 1.123 118 D HN 0.266 nan 8.370 nan 0.000 0.470 119 L N 1.261 122.497 121.223 0.021 0.000 2.281 119 L HA 0.132 4.472 4.340 -0.000 0.000 0.285 119 L C 1.227 178.081 176.870 -0.026 0.000 1.074 119 L CA -0.610 54.250 54.840 0.033 0.000 0.817 119 L CB 1.246 43.348 42.059 0.072 0.000 1.168 119 L HN -0.036 nan 8.230 nan 0.000 0.434 120 D N 2.723 123.106 120.400 -0.030 0.000 2.137 120 D HA 0.019 4.659 4.640 -0.000 0.000 0.202 120 D C -0.071 175.918 176.300 -0.517 0.000 0.970 120 D CA 1.647 55.510 54.000 -0.228 0.000 0.837 120 D CB 0.281 41.034 40.800 -0.078 0.000 0.981 120 D HN 0.198 nan 8.370 nan 0.000 0.475 121 F N -0.205 119.790 119.950 0.075 0.000 2.569 121 F HA 0.363 4.890 4.527 -0.000 0.000 0.312 121 F C -0.438 175.405 175.800 0.072 0.000 1.109 121 F CA -1.032 57.002 58.000 0.056 0.000 0.919 121 F CB 2.343 41.435 39.000 0.154 0.000 1.211 121 F HN -0.436 nan 8.300 nan 0.000 0.446 122 V N 3.451 123.473 119.914 0.179 0.000 2.444 122 V HA 0.431 4.551 4.120 -0.000 0.000 0.294 122 V C -0.982 175.138 176.094 0.044 0.000 1.022 122 V CA -0.873 61.509 62.300 0.137 0.000 0.850 122 V CB 1.520 33.434 31.823 0.152 0.000 0.992 122 V HN 0.511 nan 8.190 nan 0.000 0.426 123 F N 3.816 123.836 119.950 0.117 0.000 2.444 123 F HA 0.602 5.129 4.527 -0.000 0.000 0.342 123 F C -0.253 175.598 175.800 0.085 0.000 1.121 123 F CA -0.582 57.520 58.000 0.170 0.000 0.997 123 F CB 1.512 40.576 39.000 0.105 0.000 1.130 123 F HN 0.378 nan 8.300 nan 0.000 0.454 124 Y N 2.056 122.498 120.300 0.236 0.000 2.328 124 Y HA 0.228 4.778 4.550 -0.000 0.000 0.337 124 Y C 0.088 176.051 175.900 0.104 0.000 1.008 124 Y CA -0.756 57.442 58.100 0.163 0.000 1.129 124 Y CB 1.016 39.564 38.460 0.147 0.000 1.185 124 Y HN 0.428 nan 8.280 nan 0.000 0.476 125 D N 3.637 124.147 120.400 0.183 0.000 2.329 125 D HA 0.362 5.001 4.640 -0.000 0.000 0.232 125 D C -1.161 175.154 176.300 0.026 0.000 1.088 125 D CA -0.030 54.010 54.000 0.066 0.000 0.835 125 D CB 1.413 42.236 40.800 0.038 0.000 1.078 125 D HN 0.266 nan 8.370 nan 0.000 0.495 126 V N 4.807 124.651 119.914 -0.117 0.000 2.769 126 V HA 0.149 4.268 4.120 -0.000 0.000 0.312 126 V C 1.837 177.843 176.094 -0.146 0.000 1.058 126 V CA -0.751 61.472 62.300 -0.129 0.000 0.952 126 V CB 1.939 33.553 31.823 -0.348 0.000 1.019 126 V HN 0.549 nan 8.190 nan 0.000 0.445 127 L N 1.357 122.513 121.223 -0.112 0.000 2.189 127 L HA 0.109 4.449 4.340 -0.000 0.000 0.214 127 L C 1.062 177.844 176.870 -0.146 0.000 1.097 127 L CA 2.131 56.872 54.840 -0.164 0.000 0.764 127 L CB -0.596 41.270 42.059 -0.322 0.000 0.900 127 L HN 0.954 nan 8.230 nan 0.000 0.436 128 G N -0.272 108.453 108.800 -0.127 0.000 2.163 128 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.207 128 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.207 128 G C -0.800 174.102 174.900 0.003 0.000 2.263 128 G CA 0.052 45.123 45.100 -0.048 0.000 1.616 128 G HN 0.381 nan 8.290 nan 0.000 0.521 129 D N 1.589 121.958 120.400 -0.051 0.000 2.304 129 D HA 0.448 5.087 4.640 -0.000 0.000 0.250 129 D C 0.094 176.353 176.300 -0.069 0.000 1.107 129 D CA 0.076 54.058 54.000 -0.030 0.000 0.885 129 D CB 2.442 43.217 40.800 -0.042 0.000 1.192 129 D HN 0.243 nan 8.370 nan 0.000 0.436 130 V N 3.103 123.025 119.914 0.015 0.000 2.304 130 V HA -0.002 4.118 4.120 -0.000 0.000 0.262 130 V C 1.535 177.666 176.094 0.063 0.000 1.061 130 V CA -0.463 61.876 62.300 0.065 0.000 0.872 130 V CB 0.969 32.872 31.823 0.133 0.000 1.077 130 V HN 0.399 nan 8.190 nan 0.000 0.480 131 V N 3.290 123.229 119.914 0.041 0.000 2.358 131 V HA -0.134 3.985 4.120 -0.000 0.000 0.246 131 V C 1.061 177.255 176.094 0.166 0.000 1.047 131 V CA 1.920 64.273 62.300 0.088 0.000 1.035 131 V CB -0.214 31.639 31.823 0.051 0.000 0.658 131 V HN 1.037 nan 8.190 nan 0.000 0.452 132 C N -3.015 116.453 119.300 0.280 0.000 3.336 132 C HA 0.778 5.238 4.460 -0.000 0.000 0.352 132 C C 2.026 177.128 174.990 0.186 0.000 1.567 132 C CA -0.432 58.708 59.018 0.202 0.000 1.328 132 C CB 0.801 28.647 27.740 0.177 0.000 1.922 132 C HN 0.386 nan 8.230 nan 0.000 0.439 133 G N 0.487 109.357 108.800 0.118 0.000 2.450 133 G HA2 0.108 4.068 3.960 -0.000 0.000 0.220 133 G HA3 0.108 4.068 3.960 -0.000 0.000 0.220 133 G C 1.436 176.381 174.900 0.076 0.000 1.130 133 G CA 1.450 46.611 45.100 0.101 0.000 0.760 133 G HN 1.453 nan 8.290 nan 0.000 0.557 134 G N 0.453 109.254 108.800 0.001 0.000 2.418 134 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.217 134 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.217 134 G C 1.365 176.171 174.900 -0.157 0.000 1.158 134 G CA 0.524 45.541 45.100 -0.137 0.000 0.771 134 G HN 0.371 nan 8.290 nan 0.000 0.545 135 F N 1.160 121.160 119.950 0.084 0.000 2.802 135 F HA 0.368 4.894 4.527 -0.000 0.000 0.300 135 F C 2.319 178.196 175.800 0.129 0.000 1.168 135 F CA 0.334 58.393 58.000 0.098 0.000 1.433 135 F CB 0.307 39.360 39.000 0.087 0.000 1.115 135 F HN 0.230 nan 8.300 nan 0.000 0.582 136 A N -1.080 121.878 122.820 0.229 0.000 2.430 136 A HA 0.177 4.497 4.320 -0.000 0.000 0.243 136 A C 1.858 179.529 177.584 0.147 0.000 1.254 136 A CA -0.057 52.091 52.037 0.185 0.000 0.914 136 A CB -0.351 18.762 19.000 0.189 0.000 0.998 136 A HN 0.231 nan 8.150 nan 0.000 0.515 137 M N 1.111 120.778 119.600 0.113 0.000 2.108 137 M HA -0.012 4.468 4.480 -0.000 0.000 0.261 137 M C -1.233 175.084 176.300 0.028 0.000 1.066 137 M CA 1.833 57.178 55.300 0.075 0.000 1.107 137 M CB -0.923 31.718 32.600 0.069 0.000 1.356 137 M HN 0.125 nan 8.290 nan 0.000 0.406 138 P HA -0.062 nan 4.420 nan 0.000 0.223 138 P C 0.815 177.891 177.300 -0.373 0.000 1.144 138 P CA 1.209 64.115 63.100 -0.325 0.000 0.783 138 P CB -0.557 31.051 31.700 -0.152 0.000 0.771 139 I N -5.064 115.446 120.570 -0.100 0.000 3.889 139 I HA 0.323 4.493 4.170 -0.000 0.000 0.332 139 I C 0.679 176.816 176.117 0.032 0.000 1.493 139 I CA -0.692 60.574 61.300 -0.056 0.000 1.158 139 I CB 0.009 37.984 38.000 -0.042 0.000 1.117 139 I HN -0.284 nan 8.210 nan 0.000 0.411 140 R N 1.954 122.453 120.500 -0.002 0.000 2.543 140 R HA 0.245 4.585 4.340 -0.000 0.000 0.268 140 R C 0.123 176.400 176.300 -0.038 0.000 1.067 140 R CA -0.550 55.554 56.100 0.006 0.000 1.142 140 R CB 0.747 31.053 30.300 0.011 0.000 1.110 140 R HN 0.252 nan 8.270 nan 0.000 0.549 141 E N 1.745 121.919 120.200 -0.043 0.000 2.696 141 E HA -0.261 4.089 4.350 -0.000 0.000 0.270 141 E C -0.291 176.269 176.600 -0.067 0.000 0.958 141 E CA 1.144 57.512 56.400 -0.054 0.000 0.964 141 E CB -0.035 29.635 29.700 -0.049 0.000 0.948 141 E HN 0.728 nan 8.360 nan 0.000 0.472 142 N N 1.001 119.653 118.700 -0.081 0.000 2.708 142 N HA -0.200 4.540 4.740 -0.000 0.000 0.249 142 N C -0.218 175.198 175.510 -0.157 0.000 1.097 142 N CA 0.704 53.687 53.050 -0.113 0.000 0.710 142 N CB -0.131 38.292 38.487 -0.106 0.000 1.032 142 N HN 0.313 nan 8.380 nan 0.000 0.551 143 K N 0.001 120.315 120.400 -0.143 0.000 1.884 143 K HA 0.678 4.998 4.320 -0.000 0.000 0.250 143 K C -0.072 176.413 176.600 -0.192 0.000 1.009 143 K CA -0.296 55.876 56.287 -0.193 0.000 0.925 143 K CB -0.112 32.239 32.500 -0.248 0.000 1.839 143 K HN 0.044 nan 8.250 nan 0.000 0.735 144 A N 1.321 123.939 122.820 -0.337 0.000 2.520 144 A HA 0.045 4.365 4.320 -0.000 0.000 0.245 144 A C 0.635 178.153 177.584 -0.110 0.000 1.072 144 A CA 0.595 52.533 52.037 -0.164 0.000 0.761 144 A CB -0.032 18.869 19.000 -0.166 0.000 1.004 144 A HN 0.529 nan 8.150 nan 0.000 0.499 145 Q N 0.398 120.152 119.800 -0.077 0.000 2.402 145 Q HA 0.049 4.389 4.340 -0.000 0.000 0.231 145 Q C -0.059 175.887 176.000 -0.089 0.000 0.888 145 Q CA 0.663 56.422 55.803 -0.074 0.000 0.938 145 Q CB 0.400 29.100 28.738 -0.063 0.000 1.086 145 Q HN 0.977 nan 8.270 nan 0.000 0.543 146 E N 0.764 120.900 120.200 -0.106 0.000 2.171 146 E HA 0.569 4.919 4.350 -0.000 0.000 0.271 146 E C -0.936 175.526 176.600 -0.231 0.000 0.916 146 E CA -0.474 55.809 56.400 -0.195 0.000 0.774 146 E CB 1.832 31.404 29.700 -0.214 0.000 1.128 146 E HN 0.000 nan 8.360 nan 0.000 0.403 147 I N 2.585 122.984 120.570 -0.285 0.000 2.603 147 I HA 0.377 4.547 4.170 -0.000 0.000 0.300 147 I C -1.170 174.799 176.117 -0.246 0.000 1.017 147 I CA -1.184 60.026 61.300 -0.150 0.000 1.098 147 I CB 1.394 39.348 38.000 -0.077 0.000 1.279 147 I HN 0.564 nan 8.210 nan 0.000 0.437 148 Y N 5.000 125.397 120.300 0.162 0.000 2.425 148 Y HA 0.567 5.117 4.550 -0.000 0.000 0.344 148 Y C -0.313 175.678 175.900 0.152 0.000 0.969 148 Y CA -0.691 57.495 58.100 0.143 0.000 1.052 148 Y CB 1.845 40.403 38.460 0.163 0.000 1.215 148 Y HN 0.273 nan 8.280 nan 0.000 0.451 149 I N 3.854 124.583 120.570 0.264 0.000 2.330 149 I HA 0.312 4.481 4.170 -0.000 0.000 0.289 149 I C -0.706 175.498 176.117 0.146 0.000 1.001 149 I CA -0.886 60.527 61.300 0.188 0.000 1.193 149 I CB 1.101 39.175 38.000 0.124 0.000 1.345 149 I HN 0.257 nan 8.210 nan 0.000 0.461 150 V N 6.156 126.142 119.914 0.121 0.000 2.555 150 V HA 0.201 4.320 4.120 -0.000 0.000 0.286 150 V C 0.277 176.400 176.094 0.048 0.000 1.044 150 V CA -0.222 62.119 62.300 0.068 0.000 1.026 150 V CB 0.759 32.609 31.823 0.046 0.000 0.981 150 V HN 0.989 nan 8.190 nan 0.000 0.480 151 C N 3.118 122.431 119.300 0.022 0.000 3.241 151 C HA 0.980 5.440 4.460 -0.000 0.000 0.312 151 C C -0.132 174.846 174.990 -0.021 0.000 1.350 151 C CA -0.228 58.800 59.018 0.017 0.000 1.415 151 C CB 1.363 29.125 27.740 0.037 0.000 1.770 151 C HN 1.016 nan 8.230 nan 0.000 0.466 152 S N 0.184 115.877 115.700 -0.011 0.000 2.704 152 S HA 0.730 5.199 4.470 -0.000 0.000 0.296 152 S C 0.844 175.447 174.600 0.005 0.000 1.138 152 S CA 0.203 58.385 58.200 -0.030 0.000 0.875 152 S CB 1.051 64.231 63.200 -0.034 0.000 1.151 152 S HN 2.200 nan 8.310 nan 0.000 0.500 153 G N -0.119 108.688 108.800 0.012 0.000 2.448 153 G HA2 0.023 3.983 3.960 -0.000 0.000 0.219 153 G HA3 0.023 3.983 3.960 -0.000 0.000 0.219 153 G C 0.430 175.346 174.900 0.027 0.000 1.127 153 G CA 0.293 45.414 45.100 0.034 0.000 0.766 153 G HN 0.799 nan 8.290 nan 0.000 0.552 154 E N -0.592 119.618 120.200 0.015 0.000 2.485 154 E HA 0.037 4.386 4.350 -0.000 0.000 0.266 154 E C 1.458 178.070 176.600 0.020 0.000 1.090 154 E CA -0.261 56.145 56.400 0.010 0.000 0.987 154 E CB 0.403 30.102 29.700 -0.001 0.000 0.974 154 E HN 0.132 nan 8.360 nan 0.000 0.455 155 M N 1.286 120.888 119.600 0.004 0.000 2.117 155 M HA -0.212 4.268 4.480 -0.000 0.000 0.262 155 M C 2.324 178.638 176.300 0.023 0.000 1.065 155 M CA 1.744 57.048 55.300 0.008 0.000 1.114 155 M CB -0.200 32.374 32.600 -0.044 0.000 1.361 155 M HN 0.634 nan 8.290 nan 0.000 0.408 156 M N -1.001 118.586 119.600 -0.022 0.000 2.175 156 M HA -0.016 4.464 4.480 -0.000 0.000 0.264 156 M C 2.148 178.515 176.300 0.113 0.000 1.063 156 M CA 1.917 57.219 55.300 0.002 0.000 1.119 156 M CB -0.834 31.738 32.600 -0.046 0.000 1.377 156 M HN 0.106 nan 8.290 nan 0.000 0.415 157 A N 1.182 124.044 122.820 0.071 0.000 1.898 157 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 157 A C 2.224 179.862 177.584 0.090 0.000 1.181 157 A CA 1.804 53.882 52.037 0.070 0.000 0.620 157 A CB -0.710 18.311 19.000 0.036 0.000 0.819 157 A HN 0.636 nan 8.150 nan 0.000 0.442 158 M N -2.430 117.228 119.600 0.096 0.000 2.296 158 M HA -0.082 4.397 4.480 -0.000 0.000 0.265 158 M C 2.113 178.487 176.300 0.123 0.000 1.064 158 M CA 1.305 56.660 55.300 0.092 0.000 1.109 158 M CB -0.344 32.304 32.600 0.080 0.000 1.396 158 M HN 0.620 nan 8.290 nan 0.000 0.430 159 Y N 0.813 121.118 120.300 0.008 0.000 2.200 159 Y HA -0.207 4.343 4.550 -0.000 0.000 0.290 159 Y C 2.486 178.390 175.900 0.005 0.000 1.137 159 Y CA 1.584 59.687 58.100 0.005 0.000 1.163 159 Y CB -0.057 38.404 38.460 0.003 0.000 0.988 159 Y HN 0.188 nan 8.280 nan 0.000 0.518 160 A N 0.281 123.197 122.820 0.160 0.000 1.877 160 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 160 A C 2.360 179.955 177.584 0.019 0.000 1.186 160 A CA 1.908 53.992 52.037 0.078 0.000 0.620 160 A CB -1.477 17.578 19.000 0.092 0.000 0.822 160 A HN 0.561 nan 8.150 nan 0.000 0.443 161 A N -0.221 122.616 122.820 0.028 0.000 1.902 161 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 161 A C 2.039 179.608 177.584 -0.026 0.000 1.181 161 A CA 1.813 53.857 52.037 0.012 0.000 0.623 161 A CB -0.831 18.187 19.000 0.030 0.000 0.818 161 A HN 0.726 nan 8.150 nan 0.000 0.443 162 N N -0.843 117.827 118.700 -0.049 0.000 2.142 162 N HA -0.165 4.575 4.740 -0.000 0.000 0.186 162 N C 1.600 177.043 175.510 -0.111 0.000 1.023 162 N CA 1.377 54.381 53.050 -0.077 0.000 0.852 162 N CB -0.118 38.313 38.487 -0.093 0.000 0.998 162 N HN 0.582 nan 8.380 nan 0.000 0.424 163 N N 0.611 119.217 118.700 -0.157 0.000 2.142 163 N HA -0.065 4.674 4.740 -0.000 0.000 0.186 163 N C 1.751 177.197 175.510 -0.107 0.000 1.023 163 N CA 0.662 53.620 53.050 -0.153 0.000 0.852 163 N CB 0.017 38.390 38.487 -0.190 0.000 0.998 163 N HN 0.218 nan 8.380 nan 0.000 0.424 164 I N 0.220 120.738 120.570 -0.087 0.000 2.202 164 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 164 I C 1.788 177.831 176.117 -0.123 0.000 1.091 164 I CA 1.008 62.249 61.300 -0.097 0.000 1.368 164 I CB -0.107 37.863 38.000 -0.049 0.000 1.058 164 I HN 0.185 nan 8.210 nan 0.000 0.410 165 S N -0.120 115.528 115.700 -0.087 0.000 2.515 165 S HA -0.177 4.293 4.470 -0.000 0.000 0.231 165 S C 1.977 176.528 174.600 -0.083 0.000 0.987 165 S CA 0.777 58.926 58.200 -0.085 0.000 0.936 165 S CB -0.423 62.747 63.200 -0.049 0.000 0.766 165 S HN 0.456 nan 8.310 nan 0.000 0.528 166 K N 1.651 122.001 120.400 -0.083 0.000 2.057 166 K HA -0.006 4.314 4.320 -0.000 0.000 0.206 166 K C 2.219 178.775 176.600 -0.074 0.000 1.050 166 K CA 1.250 57.495 56.287 -0.070 0.000 0.935 166 K CB -0.850 31.604 32.500 -0.076 0.000 0.715 166 K HN 0.455 nan 8.250 nan 0.000 0.439 167 G N 1.096 109.830 108.800 -0.110 0.000 2.443 167 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.219 167 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.219 167 G C 1.416 176.219 174.900 -0.161 0.000 1.131 167 G CA 0.461 45.475 45.100 -0.144 0.000 0.775 167 G HN 0.261 nan 8.290 nan 0.000 0.547 168 I N 0.560 121.038 120.570 -0.155 0.000 2.493 168 I HA -0.121 4.049 4.170 -0.000 0.000 0.254 168 I C 2.586 178.685 176.117 -0.030 0.000 1.160 168 I CA 0.178 61.404 61.300 -0.123 0.000 1.445 168 I CB 0.004 37.933 38.000 -0.119 0.000 1.086 168 I HN 0.016 nan 8.210 nan 0.000 0.433 169 V N 1.108 121.008 119.914 -0.023 0.000 2.343 169 V HA -0.319 3.800 4.120 -0.000 0.000 0.247 169 V C 2.527 178.645 176.094 0.040 0.000 1.051 169 V CA 2.000 64.301 62.300 0.001 0.000 1.036 169 V CB -0.692 31.125 31.823 -0.009 0.000 0.654 169 V HN 0.440 nan 8.190 nan 0.000 0.451 170 K N -0.732 119.718 120.400 0.083 0.000 2.025 170 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 170 K C 2.202 178.920 176.600 0.197 0.000 1.049 170 K CA 1.808 58.181 56.287 0.143 0.000 0.933 170 K CB -0.340 32.286 32.500 0.210 0.000 0.714 170 K HN 0.550 nan 8.250 nan 0.000 0.438 171 Y N 0.004 120.268 120.300 -0.060 0.000 2.242 171 Y HA -0.120 4.430 4.550 -0.000 0.000 0.291 171 Y C 2.350 178.214 175.900 -0.061 0.000 1.137 171 Y CA 0.361 58.423 58.100 -0.063 0.000 1.181 171 Y CB -0.003 38.409 38.460 -0.080 0.000 0.989 171 Y HN 0.233 nan 8.280 nan 0.000 0.527 172 A N 0.466 123.340 122.820 0.090 0.000 2.015 172 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 172 A C 1.747 179.332 177.584 0.001 0.000 1.163 172 A CA 1.748 53.798 52.037 0.023 0.000 0.646 172 A CB -0.567 18.434 19.000 0.002 0.000 0.806 172 A HN 0.417 nan 8.150 nan 0.000 0.448 173 N N 0.574 119.276 118.700 0.003 0.000 2.106 173 N HA -0.105 4.634 4.740 -0.000 0.000 0.188 173 N C 1.725 177.216 175.510 -0.031 0.000 1.029 173 N CA 1.932 54.974 53.050 -0.013 0.000 0.848 173 N CB -0.291 38.190 38.487 -0.010 0.000 1.007 173 N HN 0.555 nan 8.380 nan 0.000 0.423 174 S N -1.578 114.092 115.700 -0.050 0.000 2.557 174 S HA 0.500 4.969 4.470 -0.000 0.000 0.223 174 S C 0.649 175.198 174.600 -0.084 0.000 0.969 174 S CA -0.167 57.988 58.200 -0.075 0.000 0.927 174 S CB 0.327 63.462 63.200 -0.109 0.000 0.806 174 S HN 0.307 nan 8.310 nan 0.000 0.489 175 G N 0.649 109.413 108.800 -0.061 0.000 2.721 175 G HA2 0.471 4.431 3.960 -0.000 0.000 0.296 175 G HA3 0.471 4.431 3.960 -0.000 0.000 0.296 175 G C 0.002 174.884 174.900 -0.030 0.000 1.383 175 G CA -0.091 44.977 45.100 -0.053 0.000 0.788 175 G HN 0.376 nan 8.290 nan 0.000 0.500 176 S N -1.161 114.521 115.700 -0.030 0.000 2.556 176 S HA 0.224 4.694 4.470 -0.000 0.000 0.216 176 S C 0.696 175.279 174.600 -0.029 0.000 0.970 176 S CA -0.099 58.083 58.200 -0.030 0.000 0.912 176 S CB 0.086 63.264 63.200 -0.036 0.000 0.790 176 S HN 0.572 nan 8.310 nan 0.000 0.504 177 V N 3.542 123.446 119.914 -0.018 0.000 2.599 177 V HA 0.277 4.396 4.120 -0.000 0.000 0.300 177 V C 0.387 176.453 176.094 -0.047 0.000 1.034 177 V CA 0.138 62.419 62.300 -0.032 0.000 1.115 177 V CB -0.165 31.652 31.823 -0.011 0.000 0.934 177 V HN 0.428 nan 8.190 nan 0.000 0.485 178 R N 3.060 123.515 120.500 -0.075 0.000 2.854 178 R HA 0.574 4.914 4.340 -0.000 0.000 0.271 178 R C -1.036 175.188 176.300 -0.126 0.000 0.994 178 R CA -1.235 54.815 56.100 -0.084 0.000 0.945 178 R CB 1.888 32.145 30.300 -0.072 0.000 1.194 178 R HN 0.555 nan 8.270 nan 0.000 0.476 179 L N 1.541 122.698 121.223 -0.110 0.000 2.261 179 L HA 0.385 4.725 4.340 -0.000 0.000 0.289 179 L C 1.089 177.871 176.870 -0.146 0.000 1.059 179 L CA 0.456 55.220 54.840 -0.126 0.000 0.816 179 L CB 1.185 43.202 42.059 -0.070 0.000 1.191 179 L HN 0.858 nan 8.230 nan 0.000 0.431 180 G N 3.206 111.813 108.800 -0.321 0.000 2.395 180 G HA2 0.409 4.369 3.960 -0.000 0.000 0.214 180 G HA3 0.409 4.369 3.960 -0.000 0.000 0.214 180 G C 0.494 175.438 174.900 0.073 0.000 1.177 180 G CA 0.678 45.596 45.100 -0.304 0.000 0.794 180 G HN 1.018 nan 8.290 nan 0.000 0.532 181 G N -1.630 107.302 108.800 0.222 0.000 2.430 181 G HA2 0.452 4.412 3.960 -0.000 0.000 0.300 181 G HA3 0.452 4.412 3.960 -0.000 0.000 0.300 181 G C -1.972 173.121 174.900 0.321 0.000 1.330 181 G CA -0.961 44.335 45.100 0.327 0.000 0.813 181 G HN 0.281 nan 8.290 nan 0.000 0.487 182 L N 0.762 122.113 121.223 0.213 0.000 2.325 182 L HA 0.571 4.911 4.340 -0.000 0.000 0.281 182 L C -0.365 176.579 176.870 0.124 0.000 1.004 182 L CA -0.655 54.280 54.840 0.158 0.000 0.823 182 L CB 1.771 43.894 42.059 0.107 0.000 1.236 182 L HN 0.321 nan 8.230 nan 0.000 0.415 183 I N 2.790 123.420 120.570 0.101 0.000 2.336 183 I HA 0.229 4.398 4.170 -0.000 0.000 0.292 183 I C -0.049 176.069 176.117 0.002 0.000 0.991 183 I CA -0.444 60.886 61.300 0.051 0.000 1.227 183 I CB 1.793 39.811 38.000 0.030 0.000 1.366 183 I HN 0.626 nan 8.210 nan 0.000 0.466 184 C N 6.228 125.486 119.300 -0.070 0.000 2.255 184 C HA 0.462 4.921 4.460 -0.000 0.000 0.326 184 C C -0.056 174.726 174.990 -0.346 0.000 1.258 184 C CA -0.515 58.386 59.018 -0.194 0.000 1.676 184 C CB -0.151 27.446 27.740 -0.239 0.000 2.314 184 C HN 0.799 nan 8.230 nan 0.000 0.509 185 N N 3.718 122.276 118.700 -0.236 0.000 2.437 185 N HA 0.311 5.050 4.740 -0.000 0.000 0.259 185 N C -0.251 175.103 175.510 -0.259 0.000 0.983 185 N CA 0.233 53.153 53.050 -0.217 0.000 0.937 185 N CB 1.554 39.985 38.487 -0.094 0.000 1.122 185 N HN 0.813 nan 8.380 nan 0.000 0.499 186 S N 2.308 117.793 115.700 -0.359 0.000 2.572 186 S HA 0.187 4.657 4.470 -0.000 0.000 0.279 186 S C 0.904 175.440 174.600 -0.106 0.000 1.341 186 S CA -0.120 57.923 58.200 -0.261 0.000 1.043 186 S CB 0.571 63.616 63.200 -0.258 0.000 0.887 186 S HN 0.626 nan 8.310 nan 0.000 0.516 187 R N 2.328 122.794 120.500 -0.055 0.000 2.577 187 R HA 0.340 4.680 4.340 -0.000 0.000 0.344 187 R C 0.099 176.402 176.300 0.004 0.000 1.037 187 R CA 0.137 56.224 56.100 -0.023 0.000 1.102 187 R CB -1.185 29.104 30.300 -0.017 0.000 1.313 187 R HN 0.954 nan 8.270 nan 0.000 0.561 188 N N -0.021 118.694 118.700 0.024 0.000 2.727 188 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 188 N C -0.868 174.672 175.510 0.049 0.000 1.048 188 N CA 0.985 54.067 53.050 0.053 0.000 0.714 188 N CB -0.483 38.024 38.487 0.033 0.000 0.959 188 N HN 0.209 nan 8.380 nan 0.000 0.544 189 T N 0.261 114.850 114.554 0.058 0.000 2.882 189 T HA 0.094 4.444 4.350 -0.000 0.000 0.287 189 T C 0.204 174.936 174.700 0.052 0.000 1.014 189 T CA -0.355 61.772 62.100 0.046 0.000 1.049 189 T CB 0.923 69.816 68.868 0.043 0.000 1.001 189 T HN 0.024 nan 8.240 nan 0.000 0.525 190 D N 1.901 122.322 120.400 0.034 0.000 2.390 190 D HA 0.121 4.761 4.640 -0.000 0.000 0.249 190 D C 0.592 176.907 176.300 0.026 0.000 1.144 190 D CA 0.080 54.095 54.000 0.025 0.000 0.880 190 D CB 0.600 41.408 40.800 0.015 0.000 1.182 190 D HN 0.517 nan 8.370 nan 0.000 0.451 191 R N 1.355 121.864 120.500 0.016 0.000 3.758 191 R HA -0.246 4.094 4.340 -0.000 0.000 0.299 191 R C 1.088 177.406 176.300 0.031 0.000 1.182 191 R CA 0.724 56.829 56.100 0.009 0.000 0.809 191 R CB -1.449 28.855 30.300 0.008 0.000 1.249 191 R HN 0.601 nan 8.270 nan 0.000 0.497 192 E N 1.610 121.849 120.200 0.065 0.000 2.047 192 E HA -0.207 4.142 4.350 -0.000 0.000 0.191 192 E C 1.486 178.202 176.600 0.192 0.000 0.987 192 E CA 1.729 58.211 56.400 0.137 0.000 0.799 192 E CB 0.091 29.913 29.700 0.202 0.000 0.752 192 E HN 0.494 nan 8.360 nan 0.000 0.449 193 D N 0.493 120.949 120.400 0.093 0.000 2.117 193 D HA -0.219 4.421 4.640 -0.000 0.000 0.197 193 D C 1.579 177.876 176.300 -0.005 0.000 0.987 193 D CA 1.246 55.216 54.000 -0.050 0.000 0.829 193 D CB -0.624 39.828 40.800 -0.581 0.000 0.961 193 D HN 0.335 nan 8.370 nan 0.000 0.460 194 E N 0.060 120.246 120.200 -0.023 0.000 2.072 194 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 194 E C 2.296 178.909 176.600 0.021 0.000 0.985 194 E CA 0.270 56.664 56.400 -0.010 0.000 0.801 194 E CB -0.132 29.559 29.700 -0.016 0.000 0.750 194 E HN 0.290 nan 8.360 nan 0.000 0.452 195 L N 1.028 122.275 121.223 0.040 0.000 2.056 195 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 195 L C 2.237 179.141 176.870 0.057 0.000 1.078 195 L CA 0.812 55.679 54.840 0.046 0.000 0.749 195 L CB -0.091 41.998 42.059 0.051 0.000 0.901 195 L HN 0.185 nan 8.230 nan 0.000 0.433 196 I N 0.095 120.715 120.570 0.083 0.000 2.394 196 I HA -0.284 3.886 4.170 -0.000 0.000 0.251 196 I C 2.496 178.655 176.117 0.070 0.000 1.136 196 I CA 1.427 62.778 61.300 0.085 0.000 1.425 196 I CB -0.794 37.278 38.000 0.120 0.000 1.079 196 I HN 0.276 nan 8.210 nan 0.000 0.425 197 I N 0.812 121.420 120.570 0.062 0.000 2.252 197 I HA -0.224 3.945 4.170 -0.000 0.000 0.245 197 I C 2.737 178.875 176.117 0.036 0.000 1.102 197 I CA 1.174 62.501 61.300 0.046 0.000 1.385 197 I CB -0.415 37.602 38.000 0.028 0.000 1.064 197 I HN 0.095 nan 8.210 nan 0.000 0.414 198 A N 0.917 123.755 122.820 0.031 0.000 1.877 198 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 198 A C 2.275 179.875 177.584 0.027 0.000 1.186 198 A CA 1.737 53.789 52.037 0.025 0.000 0.620 198 A CB -0.865 18.148 19.000 0.022 0.000 0.822 198 A HN 0.402 nan 8.150 nan 0.000 0.443 199 L N -0.267 120.975 121.223 0.032 0.000 2.046 199 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 199 L C 2.569 179.457 176.870 0.030 0.000 1.077 199 L CA 2.362 57.220 54.840 0.030 0.000 0.747 199 L CB -0.711 41.370 42.059 0.036 0.000 0.896 199 L HN 0.307 nan 8.230 nan 0.000 0.432 200 A N -0.673 122.170 122.820 0.038 0.000 1.969 200 A HA -0.221 4.098 4.320 -0.000 0.000 0.218 200 A C 2.146 179.750 177.584 0.034 0.000 1.169 200 A CA 1.912 53.974 52.037 0.041 0.000 0.635 200 A CB -1.006 18.027 19.000 0.055 0.000 0.810 200 A HN 0.710 nan 8.150 nan 0.000 0.445 201 N N -0.756 117.962 118.700 0.030 0.000 2.142 201 N HA -0.143 4.597 4.740 -0.000 0.000 0.186 201 N C 1.548 177.069 175.510 0.019 0.000 1.023 201 N CA 1.086 54.150 53.050 0.024 0.000 0.852 201 N CB -0.018 38.481 38.487 0.020 0.000 0.998 201 N HN 0.166 nan 8.380 nan 0.000 0.424 202 K N 0.911 121.321 120.400 0.017 0.000 2.057 202 K HA 0.044 4.364 4.320 -0.000 0.000 0.206 202 K C 0.553 177.159 176.600 0.010 0.000 1.050 202 K CA 0.568 56.862 56.287 0.012 0.000 0.935 202 K CB -0.567 31.940 32.500 0.011 0.000 0.715 202 K HN 0.179 nan 8.250 nan 0.000 0.439 203 L N 0.312 121.542 121.223 0.012 0.000 2.397 203 L HA 0.152 4.491 4.340 -0.000 0.000 0.271 203 L C 1.736 178.614 176.870 0.013 0.000 1.148 203 L CA -0.190 54.655 54.840 0.008 0.000 0.825 203 L CB 1.068 43.133 42.059 0.010 0.000 1.117 203 L HN 0.227 nan 8.230 nan 0.000 0.456 204 G N 1.575 110.380 108.800 0.008 0.000 2.537 204 G HA2 -0.166 3.793 3.960 -0.000 0.000 0.220 204 G HA3 -0.166 3.793 3.960 -0.000 0.000 0.220 204 G C 0.700 175.612 174.900 0.021 0.000 1.111 204 G CA 0.357 45.464 45.100 0.012 0.000 0.748 204 G HN 0.562 nan 8.290 nan 0.000 0.564 205 T N 1.216 115.786 114.554 0.026 0.000 2.832 205 T HA 0.358 4.708 4.350 -0.000 0.000 0.296 205 T C 0.523 175.257 174.700 0.057 0.000 0.968 205 T CA -0.465 61.661 62.100 0.043 0.000 1.107 205 T CB 1.282 70.179 68.868 0.049 0.000 0.916 205 T HN 0.501 nan 8.240 nan 0.000 0.517 206 Q N 3.843 123.684 119.800 0.069 0.000 2.382 206 Q HA 0.360 4.700 4.340 -0.000 0.000 0.229 206 Q C -0.254 175.802 176.000 0.093 0.000 1.006 206 Q CA -0.661 55.186 55.803 0.072 0.000 0.916 206 Q CB 0.832 29.614 28.738 0.073 0.000 1.235 206 Q HN 0.614 nan 8.270 nan 0.000 0.512 207 M N 3.503 123.156 119.600 0.087 0.000 2.105 207 M HA 0.098 4.578 4.480 -0.000 0.000 0.350 207 M C 0.143 176.510 176.300 0.112 0.000 1.308 207 M CA -0.473 54.887 55.300 0.101 0.000 1.108 207 M CB 0.576 33.232 32.600 0.093 0.000 1.622 207 M HN 0.806 nan 8.290 nan 0.000 0.468 208 I N 3.070 123.720 120.570 0.134 0.000 2.252 208 I HA -0.106 4.063 4.170 -0.000 0.000 0.245 208 I C 0.848 177.070 176.117 0.176 0.000 1.102 208 I CA 1.422 62.804 61.300 0.137 0.000 1.385 208 I CB -1.012 37.050 38.000 0.103 0.000 1.064 208 I HN 0.756 nan 8.210 nan 0.000 0.414 209 H N -1.869 117.234 119.070 0.056 0.000 3.037 209 H HA 0.333 4.889 4.556 -0.000 0.000 0.336 209 H C -1.482 173.917 175.328 0.119 0.000 1.323 209 H CA -0.859 55.232 56.048 0.072 0.000 1.159 209 H CB 1.602 31.378 29.762 0.024 0.000 1.882 209 H HN -0.146 nan 8.280 nan 0.000 0.535 210 F N 4.252 123.699 119.950 -0.838 0.000 2.388 210 F HA 0.535 5.062 4.527 -0.000 0.000 0.358 210 F C -1.170 174.453 175.800 -0.295 0.000 1.122 210 F CA -0.585 57.167 58.000 -0.413 0.000 1.056 210 F CB 0.856 39.652 39.000 -0.339 0.000 1.155 210 F HN 0.312 nan 8.300 nan 0.000 0.461 211 V N 8.484 128.215 119.914 -0.306 0.000 2.348 211 V HA 0.314 4.434 4.120 -0.000 0.000 0.270 211 V C -2.125 173.792 176.094 -0.295 0.000 1.037 211 V CA -1.882 60.307 62.300 -0.186 0.000 0.872 211 V CB 0.806 32.558 31.823 -0.118 0.000 1.002 211 V HN 0.626 nan 8.190 nan 0.000 0.464 212 P HA 0.231 nan 4.420 nan 0.000 0.271 212 P C -0.476 176.789 177.300 -0.058 0.000 1.218 212 P CA -0.586 62.509 63.100 -0.009 0.000 0.780 212 P CB 0.545 32.271 31.700 0.042 0.000 0.901 213 R N 2.567 123.051 120.500 -0.027 0.000 2.267 213 R HA 0.327 4.667 4.340 -0.000 0.000 0.319 213 R C -0.745 175.551 176.300 -0.007 0.000 1.067 213 R CA 0.489 56.573 56.100 -0.026 0.000 0.936 213 R CB -0.261 30.030 30.300 -0.015 0.000 1.006 213 R HN 0.337 nan 8.270 nan 0.000 0.452 214 D N 2.776 123.174 120.400 -0.005 0.000 2.936 214 D HA 0.176 4.816 4.640 -0.000 0.000 0.238 214 D C -0.281 176.027 176.300 0.014 0.000 1.248 214 D CA -0.519 53.486 54.000 0.008 0.000 0.903 214 D CB 1.432 42.238 40.800 0.009 0.000 1.544 214 D HN 0.547 nan 8.370 nan 0.000 0.543 215 N N 1.107 119.816 118.700 0.015 0.000 2.573 215 N HA -0.097 4.643 4.740 -0.000 0.000 0.187 215 N C 1.691 177.212 175.510 0.018 0.000 1.107 215 N CA 0.219 53.275 53.050 0.011 0.000 0.918 215 N CB 0.377 38.871 38.487 0.012 0.000 0.966 215 N HN 0.212 nan 8.380 nan 0.000 0.448 216 V N -0.294 119.647 119.914 0.044 0.000 2.515 216 V HA -0.153 3.967 4.120 -0.000 0.000 0.250 216 V C 1.753 177.855 176.094 0.013 0.000 1.058 216 V CA 1.278 63.628 62.300 0.083 0.000 1.064 216 V CB -0.171 31.727 31.823 0.125 0.000 0.675 216 V HN 0.100 nan 8.190 nan 0.000 0.461 217 V N -0.089 119.835 119.914 0.017 0.000 2.343 217 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 217 V C 2.457 178.502 176.094 -0.082 0.000 1.051 217 V CA 2.535 64.831 62.300 -0.006 0.000 1.036 217 V CB -0.714 31.136 31.823 0.044 0.000 0.654 217 V HN 0.597 nan 8.190 nan 0.000 0.451 218 Q N -0.804 118.958 119.800 -0.063 0.000 2.187 218 Q HA -0.076 4.264 4.340 -0.000 0.000 0.199 218 Q C 2.503 178.432 176.000 -0.119 0.000 0.957 218 Q CA 0.877 56.632 55.803 -0.080 0.000 0.857 218 Q CB -0.090 28.619 28.738 -0.048 0.000 0.929 218 Q HN 0.567 nan 8.270 nan 0.000 0.453 219 R N 0.240 120.668 120.500 -0.120 0.000 2.075 219 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 219 R C 2.189 178.235 176.300 -0.423 0.000 1.126 219 R CA 1.240 57.255 56.100 -0.141 0.000 0.963 219 R CB -0.292 30.015 30.300 0.013 0.000 0.858 219 R HN 0.158 nan 8.270 nan 0.000 0.435 220 A N 0.951 123.344 122.820 -0.713 0.000 2.015 220 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 220 A C 1.951 179.231 177.584 -0.507 0.000 1.163 220 A CA 1.104 52.472 52.037 -1.115 0.000 0.646 220 A CB -0.303 18.169 19.000 -0.880 0.000 0.806 220 A HN 0.378 nan 8.150 nan 0.000 0.448 221 E N -0.049 119.965 120.200 -0.309 0.000 2.110 221 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 221 E C 1.675 178.180 176.600 -0.157 0.000 0.988 221 E CA 1.122 57.406 56.400 -0.194 0.000 0.804 221 E CB -0.100 29.519 29.700 -0.135 0.000 0.745 221 E HN 0.537 nan 8.360 nan 0.000 0.458 222 I N 1.027 121.505 120.570 -0.153 0.000 2.226 222 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 222 I C 2.147 178.213 176.117 -0.085 0.000 1.100 222 I CA 1.169 62.413 61.300 -0.094 0.000 1.374 222 I CB -1.039 36.922 38.000 -0.065 0.000 1.057 222 I HN 0.124 nan 8.210 nan 0.000 0.413 223 R N 1.329 121.752 120.500 -0.127 0.000 2.357 223 R HA -0.026 4.314 4.340 -0.000 0.000 0.202 223 R C 0.288 176.547 176.300 -0.069 0.000 1.047 223 R CA 0.002 56.063 56.100 -0.065 0.000 1.034 223 R CB -0.480 29.798 30.300 -0.037 0.000 0.875 223 R HN 0.421 nan 8.270 nan 0.000 0.473 224 R N 0.314 120.751 120.500 -0.105 0.000 3.416 224 R HA -0.184 4.155 4.340 -0.000 0.000 0.263 224 R C 0.106 176.350 176.300 -0.094 0.000 1.053 224 R CA 1.161 57.206 56.100 -0.091 0.000 0.705 224 R CB -1.986 28.282 30.300 -0.053 0.000 1.124 224 R HN 0.360 nan 8.270 nan 0.000 0.444 225 M N -3.053 116.464 119.600 -0.137 0.000 2.575 225 M HA 0.487 4.967 4.480 -0.000 0.000 0.284 225 M C 0.306 176.492 176.300 -0.191 0.000 1.253 225 M CA -0.909 54.308 55.300 -0.138 0.000 0.861 225 M CB 2.038 34.587 32.600 -0.085 0.000 1.733 225 M HN 0.061 nan 8.290 nan 0.000 0.462 226 T N -0.728 113.697 114.554 -0.214 0.000 2.748 226 T HA 0.232 4.581 4.350 -0.000 0.000 0.304 226 T C 1.002 175.598 174.700 -0.174 0.000 1.041 226 T CA -0.655 61.303 62.100 -0.237 0.000 1.033 226 T CB 0.673 69.365 68.868 -0.294 0.000 0.995 226 T HN 0.528 nan 8.240 nan 0.000 0.536 227 V N 0.954 120.781 119.914 -0.146 0.000 2.871 227 V HA -0.060 4.059 4.120 -0.000 0.000 0.256 227 V C 2.388 178.500 176.094 0.031 0.000 1.082 227 V CA 0.713 63.023 62.300 0.016 0.000 1.105 227 V CB -0.845 31.068 31.823 0.150 0.000 0.713 227 V HN 0.745 nan 8.190 nan 0.000 0.473 228 I N 1.297 121.815 120.570 -0.086 0.000 2.252 228 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 228 I C 2.566 178.605 176.117 -0.130 0.000 1.102 228 I CA 1.981 63.238 61.300 -0.073 0.000 1.385 228 I CB -0.967 36.978 38.000 -0.093 0.000 1.064 228 I HN 0.601 nan 8.210 nan 0.000 0.414 229 E N -0.608 119.404 120.200 -0.312 0.000 2.400 229 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 229 E C 2.234 178.803 176.600 -0.052 0.000 1.012 229 E CA 0.289 56.519 56.400 -0.283 0.000 0.875 229 E CB -0.564 28.764 29.700 -0.619 0.000 0.859 229 E HN 0.399 nan 8.360 nan 0.000 0.498 230 Y N 1.993 122.204 120.300 -0.147 0.000 2.163 230 Y HA -0.040 4.510 4.550 -0.000 0.000 0.288 230 Y C 0.288 176.159 175.900 -0.048 0.000 1.136 230 Y CA 1.516 59.567 58.100 -0.083 0.000 1.147 230 Y CB 0.462 38.880 38.460 -0.070 0.000 0.987 230 Y HN -0.034 nan 8.280 nan 0.000 0.509 231 D N -0.484 119.941 120.400 0.042 0.000 2.375 231 D HA 0.183 4.823 4.640 -0.000 0.000 0.241 231 D C -2.273 174.036 176.300 0.015 0.000 1.361 231 D CA -1.816 52.162 54.000 -0.037 0.000 0.995 231 D CB 1.695 42.479 40.800 -0.027 0.000 1.312 231 D HN 0.046 nan 8.370 nan 0.000 0.576 232 P HA -0.061 nan 4.420 nan 0.000 0.221 232 P C 0.899 178.213 177.300 0.024 0.000 1.150 232 P CA 0.463 63.579 63.100 0.026 0.000 0.800 232 P CB 0.636 32.354 31.700 0.030 0.000 0.787 233 K N -0.352 120.053 120.400 0.008 0.000 2.418 233 K HA 0.222 4.541 4.320 -0.000 0.000 0.195 233 K C 1.321 177.928 176.600 0.011 0.000 1.035 233 K CA 0.006 56.297 56.287 0.007 0.000 1.003 233 K CB -0.225 32.272 32.500 -0.005 0.000 0.793 233 K HN 0.113 nan 8.250 nan 0.000 0.494 234 A N 1.207 124.039 122.820 0.020 0.000 2.296 234 A HA 0.153 4.473 4.320 -0.000 0.000 0.264 234 A C 1.253 178.850 177.584 0.023 0.000 1.097 234 A CA -0.135 51.917 52.037 0.025 0.000 0.811 234 A CB 0.462 19.488 19.000 0.043 0.000 1.072 234 A HN -0.013 nan 8.150 nan 0.000 0.495 235 K N -0.680 119.728 120.400 0.014 0.000 2.097 235 K HA -0.119 4.200 4.320 -0.000 0.000 0.205 235 K C 2.103 178.690 176.600 -0.022 0.000 1.050 235 K CA 1.750 58.038 56.287 0.002 0.000 0.938 235 K CB -0.107 32.394 32.500 0.002 0.000 0.718 235 K HN 0.730 nan 8.250 nan 0.000 0.442 236 Q N 0.177 119.962 119.800 -0.025 0.000 2.124 236 Q HA -0.045 4.294 4.340 -0.000 0.000 0.202 236 Q C 1.741 177.657 176.000 -0.140 0.000 0.977 236 Q CA 1.945 57.686 55.803 -0.103 0.000 0.850 236 Q CB -0.364 28.354 28.738 -0.034 0.000 0.901 236 Q HN 0.306 nan 8.270 nan 0.000 0.429 237 A N 0.373 123.221 122.820 0.047 0.000 1.902 237 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 237 A C 1.803 179.433 177.584 0.077 0.000 1.181 237 A CA 1.728 53.868 52.037 0.173 0.000 0.623 237 A CB -0.746 18.334 19.000 0.134 0.000 0.818 237 A HN 0.432 nan 8.150 nan 0.000 0.443 238 D N -0.140 120.268 120.400 0.013 0.000 2.221 238 D HA -0.120 4.519 4.640 -0.000 0.000 0.204 238 D C 1.854 178.123 176.300 -0.052 0.000 0.982 238 D CA 0.974 54.971 54.000 -0.005 0.000 0.857 238 D CB -0.189 40.611 40.800 0.001 0.000 0.934 238 D HN 0.481 nan 8.370 nan 0.000 0.475 239 E N -0.169 119.959 120.200 -0.120 0.000 2.106 239 E HA -0.146 4.203 4.350 -0.000 0.000 0.192 239 E C 2.057 178.463 176.600 -0.323 0.000 0.984 239 E CA 0.629 56.934 56.400 -0.159 0.000 0.806 239 E CB -0.253 29.352 29.700 -0.159 0.000 0.750 239 E HN 0.457 nan 8.360 nan 0.000 0.458 240 Y N 1.052 121.284 120.300 -0.113 0.000 2.293 240 Y HA -0.070 4.480 4.550 -0.000 0.000 0.291 240 Y C 2.458 178.250 175.900 -0.180 0.000 1.137 240 Y CA 0.785 58.793 58.100 -0.154 0.000 1.202 240 Y CB -0.335 38.064 38.460 -0.103 0.000 0.990 240 Y HN -0.032 nan 8.280 nan 0.000 0.537 241 R N -0.253 120.254 120.500 0.012 0.000 2.081 241 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 241 R C 2.498 178.742 176.300 -0.094 0.000 1.131 241 R CA 1.236 57.322 56.100 -0.022 0.000 0.960 241 R CB -0.626 29.673 30.300 -0.002 0.000 0.856 241 R HN 0.329 nan 8.270 nan 0.000 0.436 242 A N 1.366 124.075 122.820 -0.186 0.000 1.873 242 A HA -0.151 4.168 4.320 -0.000 0.000 0.215 242 A C 2.093 179.493 177.584 -0.306 0.000 1.186 242 A CA 1.085 52.981 52.037 -0.236 0.000 0.616 242 A CB -0.499 18.335 19.000 -0.277 0.000 0.823 242 A HN 0.255 nan 8.150 nan 0.000 0.442 243 L N -0.060 120.862 121.223 -0.502 0.000 2.083 243 L HA -0.063 4.277 4.340 -0.000 0.000 0.209 243 L C 2.527 179.303 176.870 -0.157 0.000 1.083 243 L CA 2.247 56.908 54.840 -0.298 0.000 0.752 243 L CB -0.964 40.966 42.059 -0.216 0.000 0.899 243 L HN 0.333 nan 8.230 nan 0.000 0.433 244 A N -0.143 122.598 122.820 -0.132 0.000 1.902 244 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 244 A C 2.411 179.955 177.584 -0.067 0.000 1.181 244 A CA 1.827 53.800 52.037 -0.107 0.000 0.623 244 A CB -0.540 18.411 19.000 -0.081 0.000 0.818 244 A HN 0.531 nan 8.150 nan 0.000 0.443 245 R N -0.255 120.216 120.500 -0.048 0.000 2.096 245 R HA -0.089 4.250 4.340 -0.000 0.000 0.235 245 R C 2.083 178.393 176.300 0.017 0.000 1.127 245 R CA 1.407 57.504 56.100 -0.005 0.000 0.968 245 R CB -0.184 30.113 30.300 -0.004 0.000 0.861 245 R HN 0.371 nan 8.270 nan 0.000 0.440 246 K N 0.333 120.734 120.400 0.002 0.000 2.057 246 K HA -0.067 4.253 4.320 -0.000 0.000 0.206 246 K C 2.144 178.782 176.600 0.064 0.000 1.050 246 K CA 1.067 57.377 56.287 0.039 0.000 0.935 246 K CB -0.363 32.160 32.500 0.040 0.000 0.715 246 K HN 0.071 nan 8.250 nan 0.000 0.439 247 V N 1.503 121.427 119.914 0.018 0.000 2.343 247 V HA -0.187 3.933 4.120 -0.000 0.000 0.247 247 V C 2.540 178.733 176.094 0.166 0.000 1.051 247 V CA 1.255 63.598 62.300 0.071 0.000 1.036 247 V CB -0.378 31.414 31.823 -0.052 0.000 0.654 247 V HN -0.026 nan 8.190 nan 0.000 0.451 248 V N 0.143 120.128 119.914 0.118 0.000 2.261 248 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 248 V C 2.023 178.228 176.094 0.186 0.000 1.047 248 V CA 2.218 64.645 62.300 0.211 0.000 1.015 248 V CB -0.592 31.325 31.823 0.157 0.000 0.642 248 V HN 0.565 nan 8.190 nan 0.000 0.446 249 D N -0.271 120.206 120.400 0.129 0.000 2.349 249 D HA 0.011 4.650 4.640 -0.000 0.000 0.224 249 D C 0.796 177.164 176.300 0.114 0.000 1.029 249 D CA 0.116 54.182 54.000 0.110 0.000 0.879 249 D CB -0.358 40.492 40.800 0.082 0.000 0.906 249 D HN 0.437 nan 8.370 nan 0.000 0.528 250 N N 1.251 120.037 118.700 0.144 0.000 2.492 250 N HA -0.023 4.717 4.740 -0.000 0.000 0.262 250 N C 0.318 175.910 175.510 0.137 0.000 1.202 250 N CA 0.435 53.578 53.050 0.154 0.000 0.926 250 N CB 0.543 39.165 38.487 0.225 0.000 1.078 250 N HN -0.196 nan 8.380 nan 0.000 0.454 251 K N 2.692 123.154 120.400 0.103 0.000 2.562 251 K HA 0.091 4.411 4.320 -0.000 0.000 0.201 251 K C 0.676 177.311 176.600 0.058 0.000 1.131 251 K CA -0.204 56.129 56.287 0.076 0.000 1.059 251 K CB 0.315 32.850 32.500 0.059 0.000 0.913 251 K HN 0.354 nan 8.250 nan 0.000 0.563 252 L N 1.417 122.682 121.223 0.070 0.000 1.994 252 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 252 L C 0.208 177.093 176.870 0.025 0.000 1.071 252 L CA 1.646 56.517 54.840 0.051 0.000 0.745 252 L CB -0.307 41.793 42.059 0.069 0.000 0.892 252 L HN 0.214 nan 8.230 nan 0.000 0.431 253 L N -0.056 121.172 121.223 0.008 0.000 3.852 253 L HA -0.195 4.144 4.340 -0.000 0.000 0.543 253 L C -0.016 176.840 176.870 -0.023 0.000 1.068 253 L CA 1.140 55.962 54.840 -0.030 0.000 0.810 253 L CB -1.520 40.522 42.059 -0.029 0.000 1.103 253 L HN 0.261 nan 8.230 nan 0.000 0.743 254 V N -0.554 119.347 119.914 -0.022 0.000 3.267 254 V HA 0.708 4.828 4.120 -0.000 0.000 0.317 254 V C 0.417 176.496 176.094 -0.025 0.000 1.131 254 V CA -0.996 61.295 62.300 -0.015 0.000 1.031 254 V CB 2.348 34.170 31.823 -0.001 0.000 1.159 254 V HN 0.221 nan 8.190 nan 0.000 0.454 255 I N 1.269 121.828 120.570 -0.018 0.000 2.418 255 I HA 0.415 4.585 4.170 -0.000 0.000 0.287 255 I C -1.806 174.301 176.117 -0.017 0.000 1.008 255 I CA -1.756 59.531 61.300 -0.021 0.000 1.104 255 I CB 2.469 40.458 38.000 -0.017 0.000 1.264 255 I HN 0.552 nan 8.210 nan 0.000 0.438 256 P HA -0.057 nan 4.420 nan 0.000 0.217 256 P C -0.551 176.741 177.300 -0.013 0.000 1.151 256 P CA 0.715 63.804 63.100 -0.017 0.000 0.828 256 P CB 0.116 31.799 31.700 -0.028 0.000 0.788 257 N N -1.328 117.363 118.700 -0.015 0.000 2.483 257 N HA -0.067 4.672 4.740 -0.000 0.000 0.280 257 N C -2.589 172.912 175.510 -0.015 0.000 1.315 257 N CA -0.506 52.536 53.050 -0.013 0.000 0.637 257 N CB -0.708 37.774 38.487 -0.007 0.000 0.893 257 N HN 0.158 nan 8.380 nan 0.000 0.535 258 P HA 0.148 nan 4.420 nan 0.000 0.268 258 P C 0.150 177.436 177.300 -0.023 0.000 1.204 258 P CA 0.159 63.242 63.100 -0.028 0.000 0.768 258 P CB 0.742 32.421 31.700 -0.035 0.000 0.842 259 I N 1.904 122.459 120.570 -0.025 0.000 2.662 259 I HA 0.120 4.290 4.170 -0.000 0.000 0.291 259 I C 0.987 177.089 176.117 -0.025 0.000 1.046 259 I CA -0.332 60.957 61.300 -0.019 0.000 1.361 259 I CB 1.011 39.004 38.000 -0.012 0.000 1.429 259 I HN 0.366 nan 8.210 nan 0.000 0.558 260 T N 3.183 117.727 114.554 -0.016 0.000 2.851 260 T HA 0.099 4.449 4.350 -0.000 0.000 0.298 260 T C 0.899 175.590 174.700 -0.014 0.000 0.977 260 T CA -0.554 61.537 62.100 -0.016 0.000 1.126 260 T CB 1.033 69.897 68.868 -0.006 0.000 0.916 260 T HN 0.712 nan 8.240 nan 0.000 0.529 261 M N 1.172 120.758 119.600 -0.023 0.000 2.296 261 M HA -0.079 4.401 4.480 -0.000 0.000 0.265 261 M C 1.466 177.778 176.300 0.021 0.000 1.064 261 M CA 1.655 56.947 55.300 -0.013 0.000 1.109 261 M CB -0.176 32.406 32.600 -0.030 0.000 1.396 261 M HN 0.872 nan 8.290 nan 0.000 0.430 262 D N -0.130 120.279 120.400 0.015 0.000 2.458 262 D HA -0.090 4.550 4.640 -0.000 0.000 0.252 262 D C 1.552 177.863 176.300 0.019 0.000 1.221 262 D CA 1.228 55.241 54.000 0.022 0.000 0.985 262 D CB -0.181 40.629 40.800 0.016 0.000 1.050 262 D HN 0.344 nan 8.370 nan 0.000 0.411 263 E N 0.185 120.393 120.200 0.013 0.000 2.031 263 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 263 E C 2.391 178.998 176.600 0.012 0.000 0.994 263 E CA 0.796 57.203 56.400 0.012 0.000 0.800 263 E CB -0.035 29.670 29.700 0.008 0.000 0.752 263 E HN 0.262 nan 8.360 nan 0.000 0.447 264 L N 0.505 121.734 121.223 0.009 0.000 2.027 264 L HA -0.166 4.174 4.340 -0.000 0.000 0.206 264 L C 2.603 179.482 176.870 0.015 0.000 1.074 264 L CA 1.153 55.999 54.840 0.010 0.000 0.745 264 L CB -0.276 41.785 42.059 0.005 0.000 0.898 264 L HN 0.108 nan 8.230 nan 0.000 0.433 265 E N 0.506 120.717 120.200 0.017 0.000 2.267 265 E HA -0.285 4.065 4.350 -0.000 0.000 0.197 265 E C 2.004 178.627 176.600 0.038 0.000 0.998 265 E CA 0.914 57.332 56.400 0.029 0.000 0.830 265 E CB -0.122 29.599 29.700 0.035 0.000 0.751 265 E HN 0.301 nan 8.360 nan 0.000 0.491 266 E N 0.757 120.976 120.200 0.032 0.000 2.219 266 E HA -0.225 4.125 4.350 -0.000 0.000 0.198 266 E C 1.646 178.261 176.600 0.025 0.000 0.998 266 E CA 0.995 57.413 56.400 0.029 0.000 0.818 266 E CB -0.261 29.453 29.700 0.023 0.000 0.741 266 E HN 0.476 nan 8.360 nan 0.000 0.477 267 L N 0.835 122.072 121.223 0.023 0.000 2.651 267 L HA -0.158 4.182 4.340 -0.000 0.000 0.236 267 L C 2.346 179.230 176.870 0.023 0.000 1.173 267 L CA 0.197 55.049 54.840 0.020 0.000 0.843 267 L CB -0.399 41.671 42.059 0.019 0.000 0.964 267 L HN 0.176 nan 8.230 nan 0.000 0.454 268 L N -1.261 119.978 121.223 0.028 0.000 2.109 268 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 268 L C 2.548 179.431 176.870 0.022 0.000 1.086 268 L CA 1.155 56.012 54.840 0.029 0.000 0.760 268 L CB -0.307 41.774 42.059 0.036 0.000 0.910 268 L HN 0.331 nan 8.230 nan 0.000 0.437 269 M N -0.806 118.806 119.600 0.019 0.000 2.117 269 M HA -0.118 4.361 4.480 -0.000 0.000 0.262 269 M C 0.946 177.254 176.300 0.013 0.000 1.065 269 M CA 1.182 56.491 55.300 0.015 0.000 1.114 269 M CB -0.131 32.478 32.600 0.014 0.000 1.361 269 M HN 0.077 nan 8.290 nan 0.000 0.408 270 E N 0.000 120.208 120.200 0.014 0.000 2.725 270 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 270 E CA 0.000 56.407 56.400 0.011 0.000 0.976 270 E CB 0.000 29.707 29.700 0.011 0.000 0.812 270 E HN 0.000 nan 8.360 nan 0.000 0.440