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 3ovs_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVEEILEKA LELVIPDEEE VRKGREAEEE LRRRLDELGV EYVFVGSYAR DATA SEQUENCE NTWLKGSLEI DVFLLFPEEF SKEELRERGL EIGKAVLDSY EIRYAEHPYV DATA SEQUENCE HGVVKGVEVD VVPCYKLKEP KNIKSAVDRT PFHHKWLEGR IKGKENEVRL DATA SEQUENCE LKGFLKANGI YGAEYKVRGF SGYLCELLIV FYGSFLETVK NARRWTRRTV DATA SEQUENCE IDVAKGEVRK GEEFFVVDPV DEKRNVAANL SLDNLARFVH LCREFMEAPS DATA SEQUENCE LGFFKPKHPL EIEPERLRKI VEERGTAVFA VKFRKPDIVD DNLYPQLERA DATA SEQUENCE SRKIFEFLER ENFMPLRSAF KASEEFCYLL FECQIKEISR VFRRMGPQFE DATA SEQUENCE DERNVKKFLS RNRAFRPFIE NGRWWAFEMR KFTTPEEGVR SYASTHWHTL DATA SEQUENCE GKNVGESIRE YFEIISGEKL FKEPVTAELC EMMGVKDVCC M 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 K N 0.814 121.206 120.400 -0.013 0.000 2.270 2 K HA 0.328 4.634 4.320 -0.024 0.000 0.276 2 K C 0.974 177.569 176.600 -0.009 0.000 1.023 2 K CA -0.164 56.113 56.287 -0.016 0.000 0.955 2 K CB 1.518 34.011 32.500 -0.011 0.000 0.975 2 K HN 0.449 nan 8.250 nan 0.000 0.471 3 V N 3.293 123.198 119.914 -0.016 0.000 2.252 3 V HA -0.294 3.811 4.120 -0.024 0.000 0.249 3 V C 1.819 177.947 176.094 0.056 0.000 1.056 3 V CA 1.956 64.263 62.300 0.012 0.000 1.022 3 V CB -0.523 31.305 31.823 0.009 0.000 0.641 3 V HN 0.811 nan 8.190 nan 0.000 0.445 4 E N -0.347 119.872 120.200 0.031 0.000 2.150 4 E HA -0.168 4.168 4.350 -0.024 0.000 0.193 4 E C 2.328 178.931 176.600 0.006 0.000 0.985 4 E CA 1.078 57.492 56.400 0.024 0.000 0.814 4 E CB -0.122 29.585 29.700 0.011 0.000 0.752 4 E HN 0.640 nan 8.360 nan 0.000 0.466 5 E N 0.369 120.571 120.200 0.003 0.000 2.150 5 E HA -0.150 4.186 4.350 -0.024 0.000 0.193 5 E C 2.072 178.669 176.600 -0.005 0.000 0.985 5 E CA 0.594 56.990 56.400 -0.007 0.000 0.814 5 E CB 0.009 29.706 29.700 -0.005 0.000 0.752 5 E HN 0.302 nan 8.360 nan 0.000 0.466 6 I N 1.253 121.836 120.570 0.022 0.000 2.179 6 I HA -0.232 3.924 4.170 -0.024 0.000 0.242 6 I C 2.521 178.625 176.117 -0.021 0.000 1.088 6 I CA 1.098 62.427 61.300 0.049 0.000 1.357 6 I CB -0.847 37.236 38.000 0.139 0.000 1.051 6 I HN 0.106 nan 8.210 nan 0.000 0.409 7 L N 0.078 121.287 121.223 -0.024 0.000 2.201 7 L HA -0.154 4.172 4.340 -0.024 0.000 0.212 7 L C 2.420 179.171 176.870 -0.198 0.000 1.105 7 L CA 0.956 55.698 54.840 -0.164 0.000 0.775 7 L CB -0.504 41.514 42.059 -0.069 0.000 0.913 7 L HN 0.276 nan 8.230 nan 0.000 0.440 8 E N 0.385 120.517 120.200 -0.114 0.000 2.106 8 E HA -0.211 4.125 4.350 -0.024 0.000 0.192 8 E C 2.115 178.643 176.600 -0.120 0.000 0.984 8 E CA 1.006 57.342 56.400 -0.106 0.000 0.806 8 E CB 0.065 29.727 29.700 -0.064 0.000 0.750 8 E HN 0.402 nan 8.360 nan 0.000 0.458 9 K N 0.759 121.093 120.400 -0.110 0.000 2.097 9 K HA -0.068 4.238 4.320 -0.024 0.000 0.205 9 K C 2.043 178.541 176.600 -0.170 0.000 1.050 9 K CA 1.043 57.268 56.287 -0.104 0.000 0.938 9 K CB -0.107 32.358 32.500 -0.058 0.000 0.718 9 K HN 0.039 nan 8.250 nan 0.000 0.442 10 A N 1.084 123.724 122.820 -0.301 0.000 1.978 10 A HA -0.154 4.152 4.320 -0.024 0.000 0.220 10 A C 2.021 179.371 177.584 -0.389 0.000 1.170 10 A CA 1.264 52.986 52.037 -0.524 0.000 0.636 10 A CB -0.692 17.590 19.000 -1.196 0.000 0.810 10 A HN 0.188 nan 8.150 nan 0.000 0.448 11 L N -0.859 120.184 121.223 -0.299 0.000 2.079 11 L HA -0.230 4.096 4.340 -0.024 0.000 0.210 11 L C 2.425 179.201 176.870 -0.157 0.000 1.081 11 L CA 1.768 56.477 54.840 -0.218 0.000 0.752 11 L CB -0.631 41.325 42.059 -0.172 0.000 0.896 11 L HN 0.460 nan 8.230 nan 0.000 0.433 12 E N -0.033 120.091 120.200 -0.127 0.000 2.338 12 E HA -0.148 4.188 4.350 -0.024 0.000 0.197 12 E C 2.120 178.678 176.600 -0.069 0.000 1.007 12 E CA 0.689 57.038 56.400 -0.084 0.000 0.849 12 E CB 0.029 29.692 29.700 -0.062 0.000 0.774 12 E HN 0.508 nan 8.360 nan 0.000 0.506 13 L N -0.138 121.035 121.223 -0.085 0.000 2.446 13 L HA 0.013 4.339 4.340 -0.024 0.000 0.219 13 L C 1.976 178.817 176.870 -0.047 0.000 1.116 13 L CA 0.248 55.060 54.840 -0.046 0.000 0.844 13 L CB 0.273 42.318 42.059 -0.022 0.000 0.970 13 L HN 0.138 nan 8.230 nan 0.000 0.457 14 V N -4.583 115.275 119.914 -0.094 0.000 3.539 14 V HA 0.301 4.407 4.120 -0.024 0.000 0.262 14 V C 0.856 176.865 176.094 -0.141 0.000 1.381 14 V CA -0.240 62.000 62.300 -0.100 0.000 1.060 14 V CB 0.317 32.071 31.823 -0.114 0.000 0.842 14 V HN 0.027 nan 8.190 nan 0.000 0.445 15 I N 4.575 125.055 120.570 -0.150 0.000 2.371 15 I HA 0.374 4.530 4.170 -0.024 0.000 0.290 15 I C -2.074 173.954 176.117 -0.149 0.000 1.028 15 I CA -1.912 59.277 61.300 -0.185 0.000 1.345 15 I CB 1.580 39.484 38.000 -0.160 0.000 1.407 15 I HN 0.175 nan 8.210 nan 0.000 0.501 16 P HA 0.102 nan 4.420 nan 0.000 0.274 16 P C -1.284 176.004 177.300 -0.020 0.000 1.231 16 P CA -0.413 62.652 63.100 -0.059 0.000 0.790 16 P CB 0.587 32.285 31.700 -0.004 0.000 0.951 17 D N 0.907 121.327 120.400 0.034 0.000 2.433 17 D HA 0.045 4.670 4.640 -0.024 0.000 0.255 17 D C 1.065 177.404 176.300 0.065 0.000 1.226 17 D CA -0.349 53.670 54.000 0.033 0.000 1.015 17 D CB 0.028 40.846 40.800 0.031 0.000 1.091 17 D HN 0.219 nan 8.370 nan 0.000 0.527 18 E N -0.313 119.917 120.200 0.050 0.000 2.085 18 E HA -0.227 4.109 4.350 -0.024 0.000 0.194 18 E C 1.810 178.460 176.600 0.083 0.000 0.994 18 E CA 1.785 58.222 56.400 0.061 0.000 0.801 18 E CB -0.285 29.439 29.700 0.040 0.000 0.743 18 E HN 0.661 nan 8.360 nan 0.000 0.453 19 E N 1.129 121.374 120.200 0.074 0.000 2.072 19 E HA -0.263 4.073 4.350 -0.024 0.000 0.191 19 E C 2.026 178.687 176.600 0.101 0.000 0.985 19 E CA 1.375 57.820 56.400 0.074 0.000 0.801 19 E CB -0.318 29.417 29.700 0.058 0.000 0.750 19 E HN 0.447 nan 8.360 nan 0.000 0.452 20 E N 1.219 121.498 120.200 0.132 0.000 2.072 20 E HA -0.129 4.207 4.350 -0.024 0.000 0.191 20 E C 2.283 179.034 176.600 0.252 0.000 0.985 20 E CA 1.234 57.745 56.400 0.185 0.000 0.801 20 E CB 0.158 29.999 29.700 0.235 0.000 0.750 20 E HN 0.111 nan 8.360 nan 0.000 0.452 21 V N 0.914 121.002 119.914 0.289 0.000 2.332 21 V HA -0.274 3.832 4.120 -0.024 0.000 0.248 21 V C 2.556 178.793 176.094 0.239 0.000 1.055 21 V CA 2.262 64.780 62.300 0.363 0.000 1.038 21 V CB -0.577 31.410 31.823 0.274 0.000 0.651 21 V HN 0.244 nan 8.190 nan 0.000 0.450 22 R N 0.046 120.639 120.500 0.155 0.000 2.075 22 R HA -0.141 4.185 4.340 -0.024 0.000 0.232 22 R C 2.442 178.793 176.300 0.085 0.000 1.126 22 R CA 1.551 57.715 56.100 0.106 0.000 0.963 22 R CB -0.273 30.073 30.300 0.077 0.000 0.858 22 R HN 0.443 nan 8.270 nan 0.000 0.435 23 K N -0.775 119.672 120.400 0.079 0.000 2.074 23 K HA -0.145 4.161 4.320 -0.024 0.000 0.209 23 K C 1.813 178.420 176.600 0.012 0.000 1.048 23 K CA 1.789 58.102 56.287 0.043 0.000 0.926 23 K CB -0.313 32.215 32.500 0.046 0.000 0.713 23 K HN 0.377 nan 8.250 nan 0.000 0.444 24 G N 0.066 108.882 108.800 0.026 0.000 2.430 24 G HA2 -0.188 3.758 3.960 -0.024 0.000 0.216 24 G HA3 -0.188 3.758 3.960 -0.024 0.000 0.216 24 G C 1.480 176.386 174.900 0.010 0.000 1.146 24 G CA 0.234 45.291 45.100 -0.072 0.000 0.793 24 G HN 0.182 nan 8.290 nan 0.000 0.537 25 R N 0.650 121.228 120.500 0.131 0.000 2.081 25 R HA 0.033 4.358 4.340 -0.024 0.000 0.235 25 R C 2.530 178.859 176.300 0.049 0.000 1.131 25 R CA 1.399 57.575 56.100 0.126 0.000 0.960 25 R CB -0.332 30.037 30.300 0.114 0.000 0.856 25 R HN 0.477 nan 8.270 nan 0.000 0.436 26 E N -0.539 119.679 120.200 0.030 0.000 2.072 26 E HA -0.152 4.183 4.350 -0.024 0.000 0.191 26 E C 1.942 178.537 176.600 -0.009 0.000 0.985 26 E CA 1.134 57.541 56.400 0.011 0.000 0.801 26 E CB -0.140 29.567 29.700 0.012 0.000 0.750 26 E HN 0.390 nan 8.360 nan 0.000 0.452 27 A N 1.635 124.434 122.820 -0.035 0.000 1.877 27 A HA -0.260 4.046 4.320 -0.024 0.000 0.216 27 A C 2.097 179.656 177.584 -0.042 0.000 1.186 27 A CA 1.591 53.592 52.037 -0.060 0.000 0.620 27 A CB -0.533 18.397 19.000 -0.116 0.000 0.822 27 A HN 0.251 nan 8.150 nan 0.000 0.443 28 E N -0.447 119.718 120.200 -0.058 0.000 2.086 28 E HA -0.318 4.017 4.350 -0.024 0.000 0.200 28 E C 1.987 178.598 176.600 0.018 0.000 1.012 28 E CA 1.828 58.222 56.400 -0.009 0.000 0.812 28 E CB -0.136 29.549 29.700 -0.025 0.000 0.743 28 E HN 0.626 nan 8.360 nan 0.000 0.453 29 E N 0.637 120.839 120.200 0.003 0.000 2.058 29 E HA -0.241 4.095 4.350 -0.024 0.000 0.194 29 E C 1.878 178.490 176.600 0.020 0.000 0.997 29 E CA 1.768 58.175 56.400 0.011 0.000 0.801 29 E CB -0.193 29.513 29.700 0.010 0.000 0.746 29 E HN 0.178 nan 8.360 nan 0.000 0.450 30 E N -0.320 119.886 120.200 0.010 0.000 2.077 30 E HA -0.153 4.183 4.350 -0.024 0.000 0.193 30 E C 1.863 178.462 176.600 -0.002 0.000 0.989 30 E CA 0.859 57.260 56.400 0.001 0.000 0.800 30 E CB -0.495 29.200 29.700 -0.010 0.000 0.746 30 E HN 0.296 nan 8.360 nan 0.000 0.452 31 L N 0.980 122.210 121.223 0.011 0.000 1.994 31 L HA -0.118 4.207 4.340 -0.024 0.000 0.208 31 L C 2.235 179.085 176.870 -0.034 0.000 1.071 31 L CA 1.869 56.702 54.840 -0.012 0.000 0.745 31 L CB -0.650 41.440 42.059 0.050 0.000 0.892 31 L HN 0.092 nan 8.230 nan 0.000 0.431 32 R N -0.910 119.638 120.500 0.080 0.000 2.096 32 R HA -0.173 4.153 4.340 -0.024 0.000 0.240 32 R C 2.253 178.573 176.300 0.033 0.000 1.139 32 R CA 1.650 57.799 56.100 0.082 0.000 0.952 32 R CB -0.472 29.923 30.300 0.158 0.000 0.854 32 R HN 0.411 nan 8.270 nan 0.000 0.436 33 R N 0.378 120.894 120.500 0.026 0.000 2.120 33 R HA -0.082 4.244 4.340 -0.024 0.000 0.234 33 R C 2.279 178.577 176.300 -0.002 0.000 1.123 33 R CA 1.144 57.256 56.100 0.020 0.000 0.975 33 R CB -0.176 30.133 30.300 0.015 0.000 0.866 33 R HN 0.284 nan 8.270 nan 0.000 0.446 34 R N 0.213 120.693 120.500 -0.033 0.000 2.119 34 R HA 0.039 4.364 4.340 -0.024 0.000 0.222 34 R C 2.253 178.511 176.300 -0.071 0.000 1.088 34 R CA 0.763 56.834 56.100 -0.049 0.000 0.984 34 R CB -0.074 30.189 30.300 -0.063 0.000 0.884 34 R HN 0.163 nan 8.270 nan 0.000 0.447 35 L N 0.447 121.588 121.223 -0.137 0.000 2.162 35 L HA -0.023 4.303 4.340 -0.024 0.000 0.205 35 L C 0.297 177.174 176.870 0.012 0.000 1.086 35 L CA 0.457 55.181 54.840 -0.193 0.000 0.778 35 L CB -0.249 41.405 42.059 -0.675 0.000 0.928 35 L HN 0.100 nan 8.230 nan 0.000 0.446 36 D N 0.066 120.522 120.400 0.093 0.000 2.361 36 D HA -0.008 4.618 4.640 -0.024 0.000 0.239 36 D C 1.053 177.384 176.300 0.053 0.000 1.200 36 D CA 0.541 54.615 54.000 0.123 0.000 0.915 36 D CB 0.875 41.749 40.800 0.123 0.000 1.170 36 D HN 0.296 nan 8.370 nan 0.000 0.444 37 E N -0.988 119.238 120.200 0.044 0.000 4.851 37 E HA -0.284 4.052 4.350 -0.024 0.000 0.236 37 E C 0.304 176.915 176.600 0.018 0.000 0.875 37 E CA 0.936 57.351 56.400 0.025 0.000 1.939 37 E CB -1.400 28.309 29.700 0.016 0.000 1.780 37 E HN 0.405 nan 8.360 nan 0.000 0.453 38 L N 0.515 121.748 121.223 0.018 0.000 2.592 38 L HA 0.284 4.610 4.340 -0.024 0.000 0.227 38 L C 1.737 178.621 176.870 0.024 0.000 1.127 38 L CA 0.618 55.465 54.840 0.012 0.000 0.884 38 L CB 0.118 42.173 42.059 -0.007 0.000 1.065 38 L HN 0.647 nan 8.230 nan 0.000 0.457 39 G N 0.032 108.854 108.800 0.036 0.000 3.031 39 G HA2 -0.337 3.609 3.960 -0.024 0.000 0.289 39 G HA3 -0.337 3.609 3.960 -0.024 0.000 0.289 39 G C 0.309 175.235 174.900 0.043 0.000 1.393 39 G CA -0.232 44.888 45.100 0.032 0.000 1.010 39 G HN 0.087 nan 8.290 nan 0.000 0.579 40 V N 0.991 120.911 119.914 0.011 0.000 3.745 40 V HA -0.164 3.942 4.120 -0.024 0.000 0.517 40 V C 0.568 176.682 176.094 0.033 0.000 0.682 40 V CA 1.777 64.072 62.300 -0.007 0.000 2.056 40 V CB -0.326 31.500 31.823 0.005 0.000 2.462 40 V HN 0.860 nan 8.190 nan 0.000 0.513 41 E N 4.661 124.799 120.200 -0.104 0.000 2.259 41 E HA 0.547 4.883 4.350 -0.024 0.000 0.281 41 E C -0.429 176.105 176.600 -0.109 0.000 1.037 41 E CA -0.212 56.090 56.400 -0.164 0.000 0.854 41 E CB 1.150 30.726 29.700 -0.208 0.000 1.051 41 E HN 0.666 nan 8.360 nan 0.000 0.409 42 Y N -0.261 119.968 120.300 -0.117 0.000 2.677 42 Y HA 0.752 5.288 4.550 -0.024 0.000 0.334 42 Y C -1.267 174.606 175.900 -0.046 0.000 1.154 42 Y CA -1.312 56.724 58.100 -0.108 0.000 1.070 42 Y CB 1.281 39.662 38.460 -0.132 0.000 1.294 42 Y HN 0.191 nan 8.280 nan 0.000 0.475 43 V N 1.674 121.685 119.914 0.162 0.000 2.852 43 V HA 0.460 4.566 4.120 -0.024 0.000 0.300 43 V C -1.890 174.271 176.094 0.112 0.000 1.205 43 V CA -1.004 61.369 62.300 0.120 0.000 0.940 43 V CB 1.326 33.141 31.823 -0.014 0.000 1.047 43 V HN 0.682 nan 8.190 nan 0.000 0.429 44 F N 6.533 126.529 119.950 0.076 0.000 2.504 44 F HA 0.580 5.093 4.527 -0.024 0.000 0.369 44 F C 0.680 176.333 175.800 -0.244 0.000 1.082 44 F CA 0.613 58.623 58.000 0.016 0.000 1.216 44 F CB 1.336 40.395 39.000 0.098 0.000 1.108 44 F HN 0.570 nan 8.300 nan 0.000 0.554 45 V N 0.367 120.217 119.914 -0.107 0.000 3.119 45 V HA 1.049 5.155 4.120 -0.024 0.000 0.311 45 V C 0.213 176.271 176.094 -0.059 0.000 1.259 45 V CA -0.465 61.623 62.300 -0.354 0.000 1.067 45 V CB 1.032 32.553 31.823 -0.503 0.000 1.123 45 V HN 1.316 nan 8.190 nan 0.000 0.463 46 G N 1.005 109.812 108.800 0.012 0.000 2.693 46 G HA2 -0.122 3.824 3.960 -0.024 0.000 0.226 46 G HA3 -0.122 3.824 3.960 -0.024 0.000 0.226 46 G C 0.869 175.921 174.900 0.253 0.000 1.354 46 G CA 0.745 45.931 45.100 0.144 0.000 0.873 46 G HN 2.462 nan 8.290 nan 0.000 0.562 47 S N -1.476 114.399 115.700 0.293 0.000 2.400 47 S HA -0.191 4.265 4.470 -0.024 0.000 0.232 47 S C 2.003 176.881 174.600 0.464 0.000 1.025 47 S CA 2.322 60.746 58.200 0.373 0.000 0.993 47 S CB -0.376 63.074 63.200 0.416 0.000 0.808 47 S HN 1.384 nan 8.310 nan 0.000 0.478 48 Y N 2.610 123.068 120.300 0.264 0.000 2.163 48 Y HA 0.144 4.680 4.550 -0.024 0.000 0.288 48 Y C 2.608 178.652 175.900 0.239 0.000 1.136 48 Y CA 0.898 59.092 58.100 0.156 0.000 1.147 48 Y CB -0.922 37.494 38.460 -0.074 0.000 0.987 48 Y HN 0.334 nan 8.280 nan 0.000 0.509 49 A N -0.119 122.834 122.820 0.221 0.000 2.168 49 A HA -0.040 4.266 4.320 -0.024 0.000 0.215 49 A C 2.029 179.746 177.584 0.221 0.000 1.152 49 A CA 1.156 53.291 52.037 0.163 0.000 0.716 49 A CB -0.394 18.697 19.000 0.152 0.000 0.794 49 A HN 0.515 nan 8.150 nan 0.000 0.465 50 R N -0.782 119.866 120.500 0.246 0.000 2.472 50 R HA 0.105 4.431 4.340 -0.024 0.000 0.279 50 R C -0.351 176.037 176.300 0.146 0.000 0.953 50 R CA -0.087 56.137 56.100 0.207 0.000 1.088 50 R CB 0.267 30.710 30.300 0.239 0.000 1.197 50 R HN 0.420 nan 8.270 nan 0.000 0.536 51 N N 1.259 120.068 118.700 0.183 0.000 2.714 51 N HA -0.162 4.564 4.740 -0.024 0.000 0.252 51 N C 0.210 175.737 175.510 0.027 0.000 1.014 51 N CA 1.759 54.896 53.050 0.145 0.000 0.735 51 N CB -1.133 37.356 38.487 0.003 0.000 0.924 51 N HN 0.443 nan 8.380 nan 0.000 0.540 52 T N -4.614 110.043 114.554 0.173 0.000 3.132 52 T HA 0.212 4.547 4.350 -0.024 0.000 0.274 52 T C 0.434 175.227 174.700 0.155 0.000 1.011 52 T CA -0.693 61.469 62.100 0.105 0.000 0.899 52 T CB -0.259 68.705 68.868 0.159 0.000 1.089 52 T HN 0.399 nan 8.240 nan 0.000 0.543 53 W N 1.618 122.986 121.300 0.113 0.000 2.202 53 W HA 0.663 5.309 4.660 -0.024 0.000 0.332 53 W C -0.663 175.912 176.519 0.093 0.000 1.263 53 W CA -1.692 55.734 57.345 0.136 0.000 1.223 53 W CB 0.296 29.868 29.460 0.186 0.000 1.128 53 W HN -0.089 nan 8.180 nan 0.000 0.573 54 L N 4.566 125.899 121.223 0.183 0.000 2.397 54 L HA 0.190 4.516 4.340 -0.024 0.000 0.271 54 L C 0.829 177.762 176.870 0.105 0.000 1.148 54 L CA -0.891 53.973 54.840 0.040 0.000 0.825 54 L CB 0.548 42.646 42.059 0.066 0.000 1.117 54 L HN 0.644 nan 8.230 nan 0.000 0.456 55 K N 2.965 123.362 120.400 -0.006 0.000 2.473 55 K HA 0.155 4.461 4.320 -0.024 0.000 0.277 55 K C 0.959 177.645 176.600 0.144 0.000 1.052 55 K CA 1.083 57.407 56.287 0.063 0.000 1.114 55 K CB -0.196 32.306 32.500 0.004 0.000 0.869 55 K HN 0.882 nan 8.250 nan 0.000 0.481 56 G N 2.526 111.451 108.800 0.208 0.000 2.176 56 G HA2 -0.242 3.703 3.960 -0.024 0.000 0.253 56 G HA3 -0.242 3.703 3.960 -0.024 0.000 0.253 56 G C 0.341 175.361 174.900 0.201 0.000 0.979 56 G CA 0.369 45.575 45.100 0.177 0.000 0.641 56 G HN 0.569 nan 8.290 nan 0.000 0.530 57 S N -0.082 115.790 115.700 0.287 0.000 2.581 57 S HA 0.447 4.902 4.470 -0.024 0.000 0.245 57 S C 0.206 174.975 174.600 0.283 0.000 1.115 57 S CA -0.292 58.073 58.200 0.276 0.000 1.093 57 S CB 0.353 63.726 63.200 0.289 0.000 0.853 57 S HN 0.733 nan 8.310 nan 0.000 0.479 58 L N 2.998 124.329 121.223 0.181 0.000 2.418 58 L HA 0.447 4.773 4.340 -0.024 0.000 0.274 58 L C -0.029 176.781 176.870 -0.100 0.000 1.135 58 L CA 0.904 55.665 54.840 -0.131 0.000 0.870 58 L CB 0.332 42.289 42.059 -0.170 0.000 1.154 58 L HN 0.206 nan 8.230 nan 0.000 0.462 59 E N 5.419 125.534 120.200 -0.142 0.000 2.343 59 E HA 0.322 4.658 4.350 -0.024 0.000 0.288 59 E C -1.543 175.006 176.600 -0.085 0.000 0.907 59 E CA -0.560 55.809 56.400 -0.050 0.000 0.792 59 E CB 1.208 30.956 29.700 0.080 0.000 1.275 59 E HN 0.675 nan 8.360 nan 0.000 0.402 60 I N 3.322 123.807 120.570 -0.142 0.000 2.353 60 I HA 0.239 4.395 4.170 -0.024 0.000 0.293 60 I C -0.336 175.779 176.117 -0.004 0.000 0.992 60 I CA -0.549 60.676 61.300 -0.125 0.000 1.268 60 I CB 1.080 38.922 38.000 -0.262 0.000 1.387 60 I HN 0.324 nan 8.210 nan 0.000 0.478 61 D N 6.600 127.043 120.400 0.072 0.000 2.329 61 D HA 0.333 4.959 4.640 -0.024 0.000 0.232 61 D C -0.602 175.700 176.300 0.004 0.000 1.088 61 D CA -0.123 53.932 54.000 0.091 0.000 0.835 61 D CB 2.251 43.146 40.800 0.159 0.000 1.078 61 D HN 0.051 nan 8.370 nan 0.000 0.495 62 V N 3.077 122.957 119.914 -0.056 0.000 2.417 62 V HA 0.383 4.489 4.120 -0.024 0.000 0.291 62 V C -0.419 175.727 176.094 0.087 0.000 1.024 62 V CA -0.800 61.392 62.300 -0.180 0.000 0.861 62 V CB 1.140 32.726 31.823 -0.395 0.000 0.985 62 V HN 0.296 nan 8.190 nan 0.000 0.436 63 F N 4.551 124.415 119.950 -0.144 0.000 2.426 63 F HA 0.591 5.104 4.527 -0.024 0.000 0.348 63 F C 0.076 175.838 175.800 -0.064 0.000 1.124 63 F CA -0.884 57.069 58.000 -0.077 0.000 1.008 63 F CB 1.600 40.556 39.000 -0.074 0.000 1.139 63 F HN 0.252 nan 8.300 nan 0.000 0.452 64 L N 5.451 126.661 121.223 -0.022 0.000 2.276 64 L HA 0.376 4.702 4.340 -0.024 0.000 0.286 64 L C -0.576 176.176 176.870 -0.197 0.000 1.061 64 L CA -0.494 54.267 54.840 -0.132 0.000 0.807 64 L CB 0.759 42.732 42.059 -0.143 0.000 1.177 64 L HN 0.415 nan 8.230 nan 0.000 0.429 65 L N 4.430 125.476 121.223 -0.294 0.000 2.259 65 L HA 0.429 4.755 4.340 -0.024 0.000 0.288 65 L C -0.463 176.177 176.870 -0.382 0.000 1.051 65 L CA -0.119 54.593 54.840 -0.214 0.000 0.824 65 L CB 0.189 42.171 42.059 -0.128 0.000 1.206 65 L HN 0.383 nan 8.230 nan 0.000 0.429 66 F N 3.119 122.964 119.950 -0.174 0.000 2.450 66 F HA 0.514 5.026 4.527 -0.023 0.000 0.328 66 F C -1.869 173.769 175.800 -0.270 0.000 1.068 66 F CA -2.552 55.248 58.000 -0.333 0.000 1.007 66 F CB 0.666 39.397 39.000 -0.448 0.000 1.251 66 F HN 0.260 nan 8.300 nan 0.000 0.492 67 P HA 0.016 nan 4.420 nan 0.000 0.267 67 P C 0.283 177.653 177.300 0.117 0.000 1.205 67 P CA 0.112 63.130 63.100 -0.137 0.000 0.765 67 P CB 0.411 31.955 31.700 -0.261 0.000 0.828 68 E N 2.238 122.544 120.200 0.176 0.000 2.333 68 E HA -0.248 4.088 4.350 -0.024 0.000 0.198 68 E C 0.653 177.289 176.600 0.061 0.000 1.007 68 E CA 1.265 57.726 56.400 0.101 0.000 0.845 68 E CB -0.354 29.326 29.700 -0.034 0.000 0.766 68 E HN 0.413 nan 8.360 nan 0.000 0.507 69 E N 0.105 120.396 120.200 0.152 0.000 2.265 69 E HA -0.049 4.287 4.350 -0.024 0.000 0.196 69 E C -0.201 176.600 176.600 0.335 0.000 0.996 69 E CA 0.356 56.871 56.400 0.192 0.000 0.832 69 E CB -0.091 29.727 29.700 0.196 0.000 0.756 69 E HN 0.184 nan 8.360 nan 0.000 0.491 70 F N 1.444 121.500 119.950 0.177 0.000 2.563 70 F HA -0.016 4.497 4.527 -0.024 0.000 0.363 70 F C 1.289 177.187 175.800 0.163 0.000 1.123 70 F CA -0.938 57.161 58.000 0.166 0.000 1.307 70 F CB 0.229 39.336 39.000 0.178 0.000 1.115 70 F HN -0.161 nan 8.300 nan 0.000 0.592 71 S N 3.471 119.267 115.700 0.160 0.000 2.600 71 S HA 0.108 4.564 4.470 -0.024 0.000 0.265 71 S C 1.275 175.955 174.600 0.133 0.000 1.325 71 S CA -0.681 57.578 58.200 0.098 0.000 1.002 71 S CB 1.001 64.196 63.200 -0.007 0.000 0.921 71 S HN 0.720 nan 8.310 nan 0.000 0.554 72 K N 0.894 121.361 120.400 0.112 0.000 2.097 72 K HA -0.150 4.156 4.320 -0.024 0.000 0.205 72 K C 1.565 178.141 176.600 -0.041 0.000 1.050 72 K CA 1.775 58.106 56.287 0.074 0.000 0.938 72 K CB -0.559 31.985 32.500 0.073 0.000 0.718 72 K HN 0.773 nan 8.250 nan 0.000 0.442 73 E N 0.995 121.168 120.200 -0.046 0.000 2.058 73 E HA -0.174 4.162 4.350 -0.024 0.000 0.194 73 E C 1.974 178.490 176.600 -0.140 0.000 0.997 73 E CA 1.726 58.077 56.400 -0.081 0.000 0.801 73 E CB -0.075 29.584 29.700 -0.068 0.000 0.746 73 E HN 0.444 nan 8.360 nan 0.000 0.450 74 E N 0.027 120.122 120.200 -0.175 0.000 2.106 74 E HA -0.149 4.186 4.350 -0.024 0.000 0.192 74 E C 2.018 178.432 176.600 -0.310 0.000 0.984 74 E CA 0.436 56.658 56.400 -0.297 0.000 0.806 74 E CB -0.073 29.305 29.700 -0.536 0.000 0.750 74 E HN 0.091 nan 8.360 nan 0.000 0.458 75 L N 1.631 122.691 121.223 -0.272 0.000 1.989 75 L HA -0.239 4.087 4.340 -0.024 0.000 0.211 75 L C 2.449 179.038 176.870 -0.469 0.000 1.071 75 L CA 1.928 56.465 54.840 -0.506 0.000 0.749 75 L CB -0.228 41.566 42.059 -0.441 0.000 0.890 75 L HN 0.031 nan 8.230 nan 0.000 0.431 76 R N -1.030 119.280 120.500 -0.316 0.000 2.075 76 R HA -0.110 4.216 4.340 -0.024 0.000 0.232 76 R C 1.973 178.152 176.300 -0.202 0.000 1.126 76 R CA 1.502 57.440 56.100 -0.270 0.000 0.963 76 R CB -1.014 29.159 30.300 -0.213 0.000 0.858 76 R HN 0.382 nan 8.270 nan 0.000 0.435 77 E N 0.451 120.547 120.200 -0.174 0.000 2.097 77 E HA -0.155 4.180 4.350 -0.024 0.000 0.196 77 E C 2.261 178.791 176.600 -0.117 0.000 1.000 77 E CA 1.174 57.498 56.400 -0.127 0.000 0.804 77 E CB -0.034 29.593 29.700 -0.121 0.000 0.740 77 E HN 0.322 nan 8.360 nan 0.000 0.454 78 R N -0.197 120.207 120.500 -0.159 0.000 2.080 78 R HA -0.010 4.315 4.340 -0.024 0.000 0.222 78 R C 2.460 178.777 176.300 0.028 0.000 1.107 78 R CA 0.922 56.992 56.100 -0.051 0.000 0.980 78 R CB -0.642 29.639 30.300 -0.032 0.000 0.879 78 R HN 0.201 nan 8.270 nan 0.000 0.439 79 G N 1.818 110.564 108.800 -0.091 0.000 2.514 79 G HA2 -0.257 3.688 3.960 -0.024 0.000 0.217 79 G HA3 -0.257 3.688 3.960 -0.024 0.000 0.217 79 G C 1.351 176.220 174.900 -0.051 0.000 1.198 79 G CA 0.621 45.719 45.100 -0.002 0.000 0.780 79 G HN 0.086 nan 8.290 nan 0.000 0.565 80 L N 0.686 121.846 121.223 -0.106 0.000 2.042 80 L HA -0.034 4.292 4.340 -0.024 0.000 0.210 80 L C 2.664 179.452 176.870 -0.137 0.000 1.076 80 L CA 1.617 56.382 54.840 -0.125 0.000 0.749 80 L CB -0.985 41.011 42.059 -0.105 0.000 0.893 80 L HN 0.345 nan 8.230 nan 0.000 0.432 81 E N -0.290 119.856 120.200 -0.089 0.000 2.035 81 E HA -0.278 4.058 4.350 -0.024 0.000 0.204 81 E C 2.288 178.840 176.600 -0.081 0.000 1.025 81 E CA 1.986 58.341 56.400 -0.074 0.000 0.835 81 E CB -0.257 29.429 29.700 -0.024 0.000 0.764 81 E HN 0.426 nan 8.360 nan 0.000 0.457 82 I N 0.359 120.909 120.570 -0.034 0.000 2.179 82 I HA -0.208 3.948 4.170 -0.024 0.000 0.242 82 I C 2.542 178.602 176.117 -0.095 0.000 1.088 82 I CA 1.240 62.516 61.300 -0.040 0.000 1.357 82 I CB -0.559 37.448 38.000 0.010 0.000 1.051 82 I HN 0.208 nan 8.210 nan 0.000 0.409 83 G N 0.744 109.477 108.800 -0.111 0.000 2.491 83 G HA2 -0.293 3.653 3.960 -0.024 0.000 0.218 83 G HA3 -0.293 3.653 3.960 -0.024 0.000 0.218 83 G C 1.721 176.481 174.900 -0.233 0.000 1.180 83 G CA 0.933 45.944 45.100 -0.148 0.000 0.774 83 G HN 0.293 nan 8.290 nan 0.000 0.562 84 K N 0.483 120.664 120.400 -0.365 0.000 2.152 84 K HA 0.070 4.375 4.320 -0.024 0.000 0.206 84 K C 2.746 179.196 176.600 -0.250 0.000 1.048 84 K CA 1.008 56.952 56.287 -0.573 0.000 0.933 84 K CB -0.170 31.945 32.500 -0.642 0.000 0.721 84 K HN 0.295 nan 8.250 nan 0.000 0.447 85 A N 0.025 122.752 122.820 -0.154 0.000 2.119 85 A HA -0.017 4.289 4.320 -0.024 0.000 0.216 85 A C 1.933 179.480 177.584 -0.063 0.000 1.152 85 A CA 0.915 52.904 52.037 -0.081 0.000 0.708 85 A CB 0.227 19.191 19.000 -0.060 0.000 0.805 85 A HN 0.119 nan 8.150 nan 0.000 0.460 86 V N -0.706 119.159 119.914 -0.082 0.000 3.612 86 V HA 0.285 4.391 4.120 -0.024 0.000 0.268 86 V C 0.123 176.182 176.094 -0.059 0.000 1.365 86 V CA 0.213 62.466 62.300 -0.077 0.000 1.044 86 V CB 0.218 31.973 31.823 -0.112 0.000 0.820 86 V HN 0.405 nan 8.190 nan 0.000 0.444 87 L N 0.204 121.404 121.223 -0.038 0.000 2.317 87 L HA 0.471 4.797 4.340 -0.024 0.000 0.281 87 L C 1.002 177.900 176.870 0.048 0.000 1.024 87 L CA -0.643 54.194 54.840 -0.005 0.000 0.810 87 L CB 1.337 43.401 42.059 0.008 0.000 1.240 87 L HN 0.035 nan 8.230 nan 0.000 0.427 88 D N 0.866 121.276 120.400 0.017 0.000 2.103 88 D HA -0.114 4.512 4.640 -0.024 0.000 0.190 88 D C 0.842 177.163 176.300 0.035 0.000 0.997 88 D CA 1.624 55.634 54.000 0.016 0.000 0.833 88 D CB 0.145 40.939 40.800 -0.010 0.000 0.961 88 D HN 0.633 nan 8.370 nan 0.000 0.447 89 S N -1.473 114.236 115.700 0.016 0.000 2.671 89 S HA 0.678 5.134 4.470 -0.024 0.000 0.299 89 S C -0.863 173.760 174.600 0.038 0.000 1.116 89 S CA -0.959 57.226 58.200 -0.025 0.000 0.912 89 S CB 2.220 65.362 63.200 -0.097 0.000 1.130 89 S HN 0.325 nan 8.310 nan 0.000 0.501 90 Y N -1.811 118.455 120.300 -0.056 0.000 2.656 90 Y HA 0.835 5.371 4.550 -0.024 0.000 0.334 90 Y C -1.162 174.721 175.900 -0.028 0.000 1.179 90 Y CA -0.967 57.097 58.100 -0.060 0.000 1.050 90 Y CB 1.042 39.470 38.460 -0.054 0.000 1.308 90 Y HN 0.853 nan 8.280 nan 0.000 0.456 91 E N 1.461 121.788 120.200 0.211 0.000 2.331 91 E HA 0.668 5.004 4.350 -0.024 0.000 0.275 91 E C -1.942 174.751 176.600 0.156 0.000 0.895 91 E CA -0.879 55.608 56.400 0.146 0.000 0.753 91 E CB 2.314 32.084 29.700 0.116 0.000 1.216 91 E HN 0.719 nan 8.360 nan 0.000 0.434 92 I N 3.666 124.302 120.570 0.110 0.000 2.382 92 I HA 0.485 4.641 4.170 -0.024 0.000 0.285 92 I C -0.564 175.543 176.117 -0.017 0.000 1.007 92 I CA -0.413 60.919 61.300 0.052 0.000 1.142 92 I CB 1.443 39.507 38.000 0.106 0.000 1.289 92 I HN 0.310 nan 8.210 nan 0.000 0.453 93 R N 6.565 127.029 120.500 -0.060 0.000 2.603 93 R HA 0.458 4.784 4.340 -0.024 0.000 0.280 93 R C -2.014 174.274 176.300 -0.021 0.000 1.185 93 R CA -0.604 55.429 56.100 -0.113 0.000 1.039 93 R CB 1.303 31.570 30.300 -0.055 0.000 1.247 93 R HN 0.600 nan 8.270 nan 0.000 0.413 94 Y N 0.696 120.984 120.300 -0.020 0.000 2.638 94 Y HA 0.743 5.279 4.550 -0.024 0.000 0.335 94 Y C -0.233 175.733 175.900 0.111 0.000 1.155 94 Y CA -0.547 57.617 58.100 0.106 0.000 1.046 94 Y CB 0.997 39.554 38.460 0.162 0.000 1.303 94 Y HN 0.361 nan 8.280 nan 0.000 0.460 95 A N 0.272 123.299 122.820 0.345 0.000 1.859 95 A HA 0.057 4.363 4.320 -0.024 0.000 0.212 95 A C 1.677 179.435 177.584 0.290 0.000 1.238 95 A CA 1.638 53.815 52.037 0.233 0.000 0.613 95 A CB -0.384 18.747 19.000 0.218 0.000 0.904 95 A HN 0.859 nan 8.150 nan 0.000 0.457 96 E N -1.602 118.811 120.200 0.356 0.000 2.520 96 E HA 0.009 4.345 4.350 -0.024 0.000 0.201 96 E C -0.184 176.590 176.600 0.290 0.000 0.894 96 E CA -0.253 56.328 56.400 0.302 0.000 1.161 96 E CB -0.054 29.774 29.700 0.212 0.000 1.137 96 E HN 0.551 nan 8.360 nan 0.000 0.510 97 H N 3.376 122.526 119.070 0.133 0.000 2.604 97 H HA 0.299 4.840 4.556 -0.024 0.000 0.306 97 H C -2.232 172.921 175.328 -0.292 0.000 1.075 97 H CA -1.827 54.197 56.048 -0.041 0.000 1.357 97 H CB 1.241 30.991 29.762 -0.019 0.000 1.426 97 H HN 0.092 nan 8.280 nan 0.000 0.470 98 P HA 0.127 nan 4.420 nan 0.000 0.274 98 P C -1.342 175.686 177.300 -0.453 0.000 1.231 98 P CA 0.105 62.356 63.100 -1.416 0.000 0.790 98 P CB 1.154 32.244 31.700 -1.016 0.000 0.951 99 Y N -2.005 118.005 120.300 -0.483 0.000 2.765 99 Y HA 0.524 5.060 4.550 -0.024 0.000 0.350 99 Y C -2.029 173.850 175.900 -0.034 0.000 1.196 99 Y CA -1.347 56.642 58.100 -0.184 0.000 1.119 99 Y CB 0.182 38.585 38.460 -0.095 0.000 1.368 99 Y HN 0.110 nan 8.280 nan 0.000 0.463 100 V N 2.093 121.998 119.914 -0.015 0.000 2.459 100 V HA 0.389 4.495 4.120 -0.024 0.000 0.295 100 V C -0.989 175.166 176.094 0.101 0.000 1.029 100 V CA -0.463 61.808 62.300 -0.049 0.000 0.874 100 V CB 1.132 32.907 31.823 -0.080 0.000 0.985 100 V HN 0.903 nan 8.190 nan 0.000 0.438 101 H N 2.572 121.631 119.070 -0.020 0.000 2.476 101 H HA 0.793 5.335 4.556 -0.023 0.000 0.328 101 H C 0.098 175.481 175.328 0.091 0.000 1.073 101 H CA 0.507 56.603 56.048 0.081 0.000 1.229 101 H CB 1.515 31.328 29.762 0.086 0.000 1.432 101 H HN 0.867 nan 8.280 nan 0.000 0.477 102 G N 2.277 110.809 108.800 -0.446 0.000 2.815 102 G HA2 0.498 4.444 3.960 -0.024 0.000 0.305 102 G HA3 0.498 4.444 3.960 -0.024 0.000 0.305 102 G C -1.724 172.980 174.900 -0.326 0.000 1.277 102 G CA -0.437 44.487 45.100 -0.294 0.000 0.795 102 G HN 0.605 nan 8.290 nan 0.000 0.528 103 V N -0.320 119.499 119.914 -0.158 0.000 2.760 103 V HA 0.631 4.737 4.120 -0.024 0.000 0.309 103 V C -0.839 175.208 176.094 -0.078 0.000 1.077 103 V CA -0.570 61.658 62.300 -0.120 0.000 0.910 103 V CB 1.975 33.745 31.823 -0.089 0.000 1.008 103 V HN 0.595 nan 8.190 nan 0.000 0.424 104 V N 5.022 124.889 119.914 -0.078 0.000 2.409 104 V HA 0.454 4.559 4.120 -0.024 0.000 0.290 104 V C 0.078 176.140 176.094 -0.054 0.000 1.017 104 V CA -1.030 61.233 62.300 -0.061 0.000 0.841 104 V CB 1.352 33.136 31.823 -0.066 0.000 1.003 104 V HN 0.946 nan 8.190 nan 0.000 0.426 105 K N 3.869 124.246 120.400 -0.038 0.000 3.278 105 K HA -0.230 4.076 4.320 -0.024 0.000 0.270 105 K C 1.051 177.633 176.600 -0.030 0.000 0.955 105 K CA 0.654 56.924 56.287 -0.029 0.000 0.723 105 K CB -1.330 31.156 32.500 -0.024 0.000 1.382 105 K HN 1.586 nan 8.250 nan 0.000 0.461 106 G N -1.101 107.681 108.800 -0.031 0.000 2.153 106 G HA2 -0.280 3.666 3.960 -0.024 0.000 0.252 106 G HA3 -0.280 3.666 3.960 -0.024 0.000 0.252 106 G C -0.053 174.829 174.900 -0.030 0.000 0.994 106 G CA 0.192 45.278 45.100 -0.024 0.000 0.698 106 G HN 0.915 nan 8.290 nan 0.000 0.521 107 V N -1.187 118.694 119.914 -0.054 0.000 2.656 107 V HA 0.758 4.864 4.120 -0.024 0.000 0.307 107 V C -0.087 175.956 176.094 -0.085 0.000 1.051 107 V CA -1.211 61.047 62.300 -0.070 0.000 0.893 107 V CB 1.862 33.617 31.823 -0.114 0.000 0.999 107 V HN 0.202 nan 8.190 nan 0.000 0.426 108 E N 4.085 124.254 120.200 -0.052 0.000 2.465 108 E HA 0.306 4.642 4.350 -0.024 0.000 0.260 108 E C -0.516 176.049 176.600 -0.058 0.000 0.980 108 E CA 0.274 56.655 56.400 -0.031 0.000 0.927 108 E CB 1.266 31.045 29.700 0.133 0.000 0.934 108 E HN 0.627 nan 8.360 nan 0.000 0.459 109 V N 2.894 122.745 119.914 -0.105 0.000 2.789 109 V HA 0.267 4.372 4.120 -0.024 0.000 0.311 109 V C -0.557 175.566 176.094 0.048 0.000 1.073 109 V CA -1.019 61.247 62.300 -0.056 0.000 0.921 109 V CB 2.426 34.187 31.823 -0.103 0.000 1.009 109 V HN 0.458 nan 8.190 nan 0.000 0.426 110 D N 2.468 122.938 120.400 0.117 0.000 2.425 110 D HA 0.474 5.100 4.640 -0.024 0.000 0.240 110 D C -0.625 175.725 176.300 0.082 0.000 1.080 110 D CA -0.148 53.979 54.000 0.212 0.000 0.836 110 D CB 2.237 43.170 40.800 0.222 0.000 1.125 110 D HN 0.256 nan 8.370 nan 0.000 0.525 111 V N 2.975 122.932 119.914 0.071 0.000 2.348 111 V HA 0.291 4.396 4.120 -0.024 0.000 0.270 111 V C 0.166 176.240 176.094 -0.034 0.000 1.037 111 V CA -0.589 61.692 62.300 -0.031 0.000 0.872 111 V CB 1.461 33.243 31.823 -0.068 0.000 1.002 111 V HN 0.245 nan 8.190 nan 0.000 0.464 112 V N 8.432 128.217 119.914 -0.215 0.000 2.448 112 V HA 0.462 4.568 4.120 -0.024 0.000 0.295 112 V C -2.218 173.641 176.094 -0.391 0.000 1.025 112 V CA -1.821 60.249 62.300 -0.383 0.000 0.859 112 V CB 2.341 33.604 31.823 -0.933 0.000 0.988 112 V HN 0.696 nan 8.190 nan 0.000 0.431 113 P HA 0.465 nan 4.420 nan 0.000 0.284 113 P C -0.634 176.651 177.300 -0.024 0.000 1.253 113 P CA -0.114 62.993 63.100 0.012 0.000 0.800 113 P CB 1.616 33.297 31.700 -0.031 0.000 0.961 114 C N 2.249 121.579 119.300 0.051 0.000 3.258 114 C HA 0.617 5.063 4.460 -0.024 0.000 0.376 114 C C -1.339 173.633 174.990 -0.031 0.000 1.869 114 C CA -0.891 58.137 59.018 0.017 0.000 1.189 114 C CB 0.392 28.235 27.740 0.171 0.000 2.230 114 C HN 0.474 nan 8.230 nan 0.000 0.432 115 Y N 0.933 121.354 120.300 0.201 0.000 2.331 115 Y HA 0.491 5.026 4.550 -0.024 0.000 0.338 115 Y C 0.662 176.632 175.900 0.117 0.000 0.992 115 Y CA -0.284 57.907 58.100 0.152 0.000 1.121 115 Y CB 1.164 39.701 38.460 0.129 0.000 1.184 115 Y HN 0.675 nan 8.280 nan 0.000 0.469 116 K N 4.387 124.913 120.400 0.211 0.000 2.166 116 K HA 0.161 4.466 4.320 -0.024 0.000 0.273 116 K C -1.136 175.556 176.600 0.153 0.000 1.095 116 K CA -0.199 56.157 56.287 0.114 0.000 0.985 116 K CB -0.240 32.272 32.500 0.020 0.000 1.172 116 K HN 0.496 nan 8.250 nan 0.000 0.401 117 L N 3.531 124.889 121.223 0.224 0.000 2.400 117 L HA 0.445 4.771 4.340 -0.024 0.000 0.264 117 L C -0.550 176.515 176.870 0.326 0.000 1.061 117 L CA -0.388 54.603 54.840 0.251 0.000 0.799 117 L CB 1.236 43.466 42.059 0.285 0.000 1.240 117 L HN 0.448 nan 8.230 nan 0.000 0.461 118 K N 0.782 121.344 120.400 0.271 0.000 2.545 118 K HA 0.685 4.991 4.320 -0.024 0.000 0.252 118 K C -1.410 175.296 176.600 0.177 0.000 0.948 118 K CA -0.740 55.731 56.287 0.306 0.000 0.827 118 K CB 1.449 34.047 32.500 0.163 0.000 1.128 118 K HN 0.415 nan 8.250 nan 0.000 0.429 119 E N 1.810 122.082 120.200 0.120 0.000 7.510 119 E HA -0.082 4.254 4.350 -0.024 0.000 0.317 119 E C -2.404 173.922 176.600 -0.457 0.000 0.733 119 E CA -0.044 56.244 56.400 -0.187 0.000 1.377 119 E CB -0.669 28.989 29.700 -0.070 0.000 0.921 119 E HN 0.500 nan 8.360 nan 0.000 0.263 120 P HA 0.041 nan 4.420 nan 0.000 0.249 120 P C -0.065 177.056 177.300 -0.298 0.000 1.593 120 P CA 0.302 62.997 63.100 -0.674 0.000 0.896 120 P CB 0.213 31.418 31.700 -0.825 0.000 1.581 121 K N 0.950 121.227 120.400 -0.205 0.000 2.154 121 K HA 0.125 4.431 4.320 -0.024 0.000 0.264 121 K C 0.767 177.318 176.600 -0.083 0.000 1.008 121 K CA -0.248 55.969 56.287 -0.115 0.000 0.937 121 K CB 0.375 32.825 32.500 -0.083 0.000 1.002 121 K HN -0.089 nan 8.250 nan 0.000 0.469 122 N N 0.036 118.701 118.700 -0.058 0.000 2.624 122 N HA -0.254 4.472 4.740 -0.024 0.000 0.222 122 N C -0.372 175.116 175.510 -0.036 0.000 0.908 122 N CA 1.465 54.490 53.050 -0.041 0.000 1.919 122 N CB -1.202 37.261 38.487 -0.039 0.000 0.893 122 N HN 0.663 nan 8.380 nan 0.000 0.549 123 I N 0.457 121.003 120.570 -0.040 0.000 7.683 123 I HA -0.265 3.891 4.170 -0.024 0.000 0.126 123 I C 1.316 177.429 176.117 -0.006 0.000 1.653 123 I CA 1.081 62.373 61.300 -0.012 0.000 2.302 123 I CB -0.601 37.395 38.000 -0.006 0.000 3.342 123 I HN 0.513 nan 8.210 nan 0.000 0.243 124 K N 3.562 123.946 120.400 -0.025 0.000 2.186 124 K HA 0.031 4.337 4.320 -0.024 0.000 0.202 124 K C 0.876 177.537 176.600 0.101 0.000 1.052 124 K CA 1.244 57.476 56.287 -0.092 0.000 0.965 124 K CB 0.387 32.589 32.500 -0.498 0.000 0.746 124 K HN 0.774 nan 8.250 nan 0.000 0.457 125 S N -2.010 113.844 115.700 0.255 0.000 2.599 125 S HA 0.527 4.983 4.470 -0.024 0.000 0.287 125 S C 0.741 175.445 174.600 0.174 0.000 1.105 125 S CA -0.446 57.938 58.200 0.307 0.000 0.899 125 S CB 1.741 65.239 63.200 0.496 0.000 1.100 125 S HN 0.104 nan 8.310 nan 0.000 0.482 126 A N 1.083 123.982 122.820 0.131 0.000 1.986 126 A HA -0.049 4.257 4.320 -0.024 0.000 0.220 126 A C 1.815 179.379 177.584 -0.033 0.000 1.171 126 A CA 2.180 54.238 52.037 0.034 0.000 0.640 126 A CB -1.202 17.816 19.000 0.030 0.000 0.811 126 A HN 1.740 nan 8.150 nan 0.000 0.451 127 V N -3.990 115.860 119.914 -0.107 0.000 3.483 127 V HA 0.163 4.268 4.120 -0.024 0.000 0.301 127 V C 0.743 176.905 176.094 0.113 0.000 1.389 127 V CA 0.800 63.070 62.300 -0.050 0.000 1.101 127 V CB -0.115 31.579 31.823 -0.215 0.000 0.971 127 V HN 0.232 nan 8.190 nan 0.000 0.434 128 D N 1.659 122.133 120.400 0.123 0.000 2.309 128 D HA -0.077 4.549 4.640 -0.024 0.000 0.212 128 D C 2.152 178.547 176.300 0.157 0.000 0.968 128 D CA 1.045 55.162 54.000 0.195 0.000 0.882 128 D CB -0.043 40.889 40.800 0.221 0.000 0.918 128 D HN 0.527 nan 8.370 nan 0.000 0.503 129 R N -0.251 120.234 120.500 -0.025 0.000 2.200 129 R HA 0.033 4.358 4.340 -0.024 0.000 0.208 129 R C 1.989 177.973 176.300 -0.526 0.000 1.033 129 R CA 0.607 56.561 56.100 -0.244 0.000 1.000 129 R CB -0.052 29.974 30.300 -0.455 0.000 0.906 129 R HN 0.074 nan 8.270 nan 0.000 0.462 130 T N 1.567 115.893 114.554 -0.380 0.000 2.684 130 T HA -0.084 4.252 4.350 -0.024 0.000 0.267 130 T C -1.073 173.406 174.700 -0.370 0.000 1.036 130 T CA 1.224 63.066 62.100 -0.431 0.000 1.148 130 T CB -0.887 67.665 68.868 -0.527 0.000 0.863 130 T HN 0.179 nan 8.240 nan 0.000 0.436 131 P HA -0.027 nan 4.420 nan 0.000 0.216 131 P C 0.964 178.140 177.300 -0.207 0.000 1.150 131 P CA 1.013 63.944 63.100 -0.281 0.000 0.837 131 P CB -0.214 31.287 31.700 -0.332 0.000 0.786 132 F N -1.554 118.322 119.950 -0.124 0.000 2.163 132 F HA -0.117 4.396 4.527 -0.023 0.000 0.297 132 F C 2.524 178.362 175.800 0.063 0.000 1.094 132 F CA 1.344 59.321 58.000 -0.038 0.000 1.290 132 F CB -1.399 37.550 39.000 -0.084 0.000 1.017 132 F HN 0.090 nan 8.300 nan 0.000 0.483 133 H N -2.131 117.019 119.070 0.133 0.000 2.319 133 H HA -0.273 4.269 4.556 -0.024 0.000 0.297 133 H C 2.067 177.498 175.328 0.172 0.000 1.097 133 H CA 1.752 57.807 56.048 0.011 0.000 1.285 133 H CB -0.288 29.182 29.762 -0.486 0.000 1.368 133 H HN 0.261 nan 8.280 nan 0.000 0.495 134 H N 1.066 120.218 119.070 0.136 0.000 2.326 134 H HA -0.051 4.491 4.556 -0.024 0.000 0.301 134 H C 1.975 177.382 175.328 0.131 0.000 1.081 134 H CA 1.460 57.572 56.048 0.106 0.000 1.334 134 H CB 0.200 29.960 29.762 -0.002 0.000 1.385 134 H HN 0.145 nan 8.280 nan 0.000 0.504 135 K N -0.871 119.595 120.400 0.110 0.000 2.103 135 K HA -0.226 4.080 4.320 -0.024 0.000 0.207 135 K C 2.105 178.761 176.600 0.094 0.000 1.048 135 K CA 1.496 57.816 56.287 0.054 0.000 0.930 135 K CB -0.400 32.149 32.500 0.082 0.000 0.716 135 K HN 0.405 nan 8.250 nan 0.000 0.444 136 W N 0.989 122.324 121.300 0.058 0.000 2.409 136 W HA -0.131 4.515 4.660 -0.023 0.000 0.299 136 W C 1.720 178.273 176.519 0.056 0.000 1.203 136 W CA 0.755 58.154 57.345 0.090 0.000 1.298 136 W CB -0.010 29.554 29.460 0.173 0.000 1.127 136 W HN -0.068 nan 8.180 nan 0.000 0.528 137 L N 0.656 122.064 121.223 0.308 0.000 2.127 137 L HA -0.042 4.284 4.340 -0.024 0.000 0.203 137 L C 2.265 179.109 176.870 -0.044 0.000 1.080 137 L CA 1.987 56.947 54.840 0.199 0.000 0.768 137 L CB -1.567 40.680 42.059 0.314 0.000 0.924 137 L HN 0.087 nan 8.230 nan 0.000 0.444 138 E N -0.616 119.476 120.200 -0.181 0.000 2.464 138 E HA -0.356 3.980 4.350 -0.024 0.000 0.250 138 E C 1.676 178.195 176.600 -0.136 0.000 1.063 138 E CA 2.057 58.312 56.400 -0.242 0.000 1.155 138 E CB -0.597 28.939 29.700 -0.273 0.000 1.041 138 E HN 0.535 nan 8.360 nan 0.000 0.495 139 G N -1.291 107.421 108.800 -0.147 0.000 2.986 139 G HA2 -0.023 3.923 3.960 -0.024 0.000 0.213 139 G HA3 -0.023 3.923 3.960 -0.024 0.000 0.213 139 G C 1.281 176.096 174.900 -0.142 0.000 1.156 139 G CA -0.104 44.919 45.100 -0.129 0.000 0.763 139 G HN 0.100 nan 8.290 nan 0.000 0.547 140 R N -0.731 119.662 120.500 -0.179 0.000 2.334 140 R HA 0.336 4.662 4.340 -0.024 0.000 0.216 140 R C 1.102 177.359 176.300 -0.071 0.000 0.905 140 R CA -0.006 55.984 56.100 -0.183 0.000 1.064 140 R CB 0.221 30.296 30.300 -0.375 0.000 1.046 140 R HN 0.344 nan 8.270 nan 0.000 0.508 141 I N 0.096 120.646 120.570 -0.034 0.000 4.327 141 I HA 0.065 4.221 4.170 -0.024 0.000 0.331 141 I C -0.266 175.854 176.117 0.004 0.000 1.348 141 I CA 0.043 61.352 61.300 0.016 0.000 1.152 141 I CB 0.525 38.563 38.000 0.063 0.000 1.151 141 I HN -0.222 nan 8.210 nan 0.000 0.410 142 K N 1.260 121.649 120.400 -0.019 0.000 2.472 142 K HA 0.278 4.584 4.320 -0.024 0.000 0.280 142 K C 1.086 177.677 176.600 -0.016 0.000 1.028 142 K CA 1.028 57.303 56.287 -0.019 0.000 1.045 142 K CB -0.192 32.290 32.500 -0.030 0.000 0.902 142 K HN 0.417 nan 8.250 nan 0.000 0.478 143 G N 3.021 111.812 108.800 -0.014 0.000 2.157 143 G HA2 -0.286 3.660 3.960 -0.024 0.000 0.248 143 G HA3 -0.286 3.660 3.960 -0.024 0.000 0.248 143 G C 0.475 175.370 174.900 -0.008 0.000 0.979 143 G CA 0.273 45.364 45.100 -0.015 0.000 0.650 143 G HN 0.642 nan 8.290 nan 0.000 0.529 144 K N -0.002 120.399 120.400 0.002 0.000 2.533 144 K HA 0.162 4.468 4.320 -0.024 0.000 0.202 144 K C 1.809 178.422 176.600 0.021 0.000 1.096 144 K CA 0.314 56.612 56.287 0.018 0.000 1.056 144 K CB 0.376 32.899 32.500 0.037 0.000 0.890 144 K HN 0.408 nan 8.250 nan 0.000 0.552 145 E N 0.893 121.093 120.200 -0.000 0.000 2.051 145 E HA -0.200 4.135 4.350 -0.024 0.000 0.192 145 E C 0.947 177.523 176.600 -0.040 0.000 0.991 145 E CA 1.130 57.523 56.400 -0.012 0.000 0.799 145 E CB -0.269 29.408 29.700 -0.039 0.000 0.748 145 E HN 0.196 nan 8.360 nan 0.000 0.449 146 N N 1.272 119.934 118.700 -0.063 0.000 2.149 146 N HA -0.167 4.559 4.740 -0.024 0.000 0.188 146 N C 1.783 177.249 175.510 -0.072 0.000 1.019 146 N CA 1.285 54.280 53.050 -0.091 0.000 0.857 146 N CB -0.342 38.087 38.487 -0.097 0.000 0.997 146 N HN 0.179 nan 8.380 nan 0.000 0.426 147 E N 0.832 121.020 120.200 -0.021 0.000 2.058 147 E HA -0.081 4.255 4.350 -0.024 0.000 0.194 147 E C 2.002 178.644 176.600 0.071 0.000 0.997 147 E CA 0.600 57.022 56.400 0.037 0.000 0.801 147 E CB -0.340 29.403 29.700 0.072 0.000 0.746 147 E HN 0.074 nan 8.360 nan 0.000 0.450 148 V N 0.430 120.384 119.914 0.065 0.000 2.407 148 V HA -0.251 3.854 4.120 -0.024 0.000 0.248 148 V C 2.270 178.387 176.094 0.039 0.000 1.055 148 V CA 2.043 64.395 62.300 0.087 0.000 1.049 148 V CB -0.414 31.467 31.823 0.097 0.000 0.662 148 V HN 0.201 nan 8.190 nan 0.000 0.455 149 R N -0.530 119.955 120.500 -0.025 0.000 2.092 149 R HA -0.026 4.299 4.340 -0.024 0.000 0.231 149 R C 2.295 178.539 176.300 -0.093 0.000 1.119 149 R CA 1.128 57.182 56.100 -0.077 0.000 0.970 149 R CB -0.348 29.873 30.300 -0.131 0.000 0.864 149 R HN 0.413 nan 8.270 nan 0.000 0.440 150 L N 0.520 121.657 121.223 -0.144 0.000 2.012 150 L HA -0.223 4.103 4.340 -0.024 0.000 0.210 150 L C 2.472 179.281 176.870 -0.102 0.000 1.073 150 L CA 1.240 55.904 54.840 -0.293 0.000 0.748 150 L CB -0.419 41.219 42.059 -0.702 0.000 0.891 150 L HN 0.273 nan 8.230 nan 0.000 0.431 151 L N -0.207 121.093 121.223 0.128 0.000 2.017 151 L HA -0.251 4.075 4.340 -0.024 0.000 0.208 151 L C 2.731 179.684 176.870 0.139 0.000 1.073 151 L CA 1.662 56.703 54.840 0.334 0.000 0.745 151 L CB -0.247 41.980 42.059 0.279 0.000 0.894 151 L HN 0.293 nan 8.230 nan 0.000 0.432 152 K N -0.543 119.844 120.400 -0.022 0.000 2.009 152 K HA -0.181 4.125 4.320 -0.024 0.000 0.210 152 K C 1.954 178.386 176.600 -0.280 0.000 1.049 152 K CA 1.464 57.555 56.287 -0.326 0.000 0.929 152 K CB -0.600 31.661 32.500 -0.398 0.000 0.714 152 K HN 0.475 nan 8.250 nan 0.000 0.440 153 G N 1.020 109.772 108.800 -0.081 0.000 2.476 153 G HA2 -0.292 3.654 3.960 -0.024 0.000 0.218 153 G HA3 -0.292 3.654 3.960 -0.024 0.000 0.218 153 G C 1.378 176.345 174.900 0.111 0.000 1.164 153 G CA 0.723 45.848 45.100 0.043 0.000 0.768 153 G HN 0.246 nan 8.290 nan 0.000 0.560 154 F N 1.011 120.939 119.950 -0.037 0.000 2.134 154 F HA 0.018 4.531 4.527 -0.024 0.000 0.299 154 F C 2.472 178.199 175.800 -0.122 0.000 1.097 154 F CA 1.231 59.074 58.000 -0.262 0.000 1.264 154 F CB -0.126 38.768 39.000 -0.176 0.000 1.001 154 F HN 0.063 nan 8.300 nan 0.000 0.479 155 L N 0.070 121.332 121.223 0.065 0.000 2.027 155 L HA -0.203 4.123 4.340 -0.024 0.000 0.206 155 L C 2.573 179.456 176.870 0.022 0.000 1.074 155 L CA 1.688 56.534 54.840 0.011 0.000 0.745 155 L CB -0.777 41.304 42.059 0.036 0.000 0.898 155 L HN 0.030 nan 8.230 nan 0.000 0.433 156 K N 0.428 120.834 120.400 0.010 0.000 2.097 156 K HA -0.183 4.123 4.320 -0.024 0.000 0.206 156 K C 2.055 178.671 176.600 0.027 0.000 1.049 156 K CA 1.352 57.683 56.287 0.074 0.000 0.933 156 K CB -0.089 32.422 32.500 0.018 0.000 0.717 156 K HN 0.282 nan 8.250 nan 0.000 0.442 157 A N 1.156 123.957 122.820 -0.033 0.000 2.067 157 A HA -0.090 4.215 4.320 -0.024 0.000 0.219 157 A C 1.193 178.726 177.584 -0.085 0.000 1.158 157 A CA 1.239 53.246 52.037 -0.049 0.000 0.661 157 A CB -0.218 18.740 19.000 -0.070 0.000 0.801 157 A HN 0.417 nan 8.150 nan 0.000 0.452 158 N N -0.867 117.765 118.700 -0.114 0.000 2.238 158 N HA 0.208 4.934 4.740 -0.024 0.000 0.222 158 N C 0.835 176.338 175.510 -0.011 0.000 1.133 158 N CA 0.600 53.591 53.050 -0.098 0.000 0.854 158 N CB 0.623 38.999 38.487 -0.186 0.000 1.041 158 N HN 0.530 nan 8.380 nan 0.000 0.510 159 G N 2.164 110.979 108.800 0.024 0.000 2.168 159 G HA2 -0.269 3.677 3.960 -0.024 0.000 0.257 159 G HA3 -0.269 3.677 3.960 -0.024 0.000 0.257 159 G C 0.545 175.497 174.900 0.086 0.000 0.997 159 G CA 0.648 45.780 45.100 0.053 0.000 0.708 159 G HN 0.568 nan 8.290 nan 0.000 0.520 160 I N -3.633 117.014 120.570 0.129 0.000 3.833 160 I HA 0.541 4.697 4.170 -0.024 0.000 0.328 160 I C 0.235 176.523 176.117 0.285 0.000 1.554 160 I CA -1.173 60.243 61.300 0.194 0.000 1.116 160 I CB 0.291 38.439 38.000 0.247 0.000 1.182 160 I HN 0.017 nan 8.210 nan 0.000 0.459 161 Y N 2.943 123.301 120.300 0.097 0.000 2.327 161 Y HA 0.686 5.222 4.550 -0.023 0.000 0.336 161 Y C 0.522 176.476 175.900 0.090 0.000 1.035 161 Y CA 0.009 58.173 58.100 0.107 0.000 1.165 161 Y CB 0.784 39.292 38.460 0.081 0.000 1.181 161 Y HN 0.428 nan 8.280 nan 0.000 0.494 162 G N 3.456 111.998 108.800 -0.430 0.000 2.906 162 G HA2 0.240 4.186 3.960 -0.024 0.000 0.686 162 G HA3 0.240 4.186 3.960 -0.024 0.000 0.686 162 G C -0.321 174.458 174.900 -0.203 0.000 1.170 162 G CA -0.389 44.465 45.100 -0.411 0.000 0.775 162 G HN 1.280 nan 8.290 nan 0.000 0.630 163 A N 1.495 124.192 122.820 -0.205 0.000 2.379 163 A HA 0.500 4.806 4.320 -0.024 0.000 0.236 163 A C 1.159 178.589 177.584 -0.257 0.000 1.272 163 A CA 1.147 53.064 52.037 -0.201 0.000 0.886 163 A CB -0.178 18.708 19.000 -0.190 0.000 0.962 163 A HN 1.154 nan 8.150 nan 0.000 0.504 164 E N -0.503 119.568 120.200 -0.215 0.000 2.409 164 E HA -0.029 4.307 4.350 -0.024 0.000 0.257 164 E C -0.220 176.250 176.600 -0.217 0.000 1.150 164 E CA -0.178 56.090 56.400 -0.220 0.000 0.942 164 E CB 0.195 29.828 29.700 -0.110 0.000 0.979 164 E HN 0.473 nan 8.360 nan 0.000 0.447 165 Y N 0.317 120.607 120.300 -0.017 0.000 2.497 165 Y HA -0.110 4.426 4.550 -0.023 0.000 0.292 165 Y C 2.569 178.442 175.900 -0.045 0.000 1.137 165 Y CA 1.223 59.329 58.100 0.010 0.000 1.285 165 Y CB -0.037 38.468 38.460 0.076 0.000 0.991 165 Y HN 0.524 nan 8.280 nan 0.000 0.556 166 K N -0.292 120.052 120.400 -0.093 0.000 2.217 166 K HA -0.079 4.226 4.320 -0.024 0.000 0.202 166 K C 1.247 177.745 176.600 -0.170 0.000 1.051 166 K CA 1.187 57.225 56.287 -0.415 0.000 0.952 166 K CB 0.182 32.311 32.500 -0.618 0.000 0.736 166 K HN 0.191 nan 8.250 nan 0.000 0.453 167 V N -0.642 119.223 119.914 -0.082 0.000 3.137 167 V HA 0.112 4.218 4.120 -0.024 0.000 0.236 167 V C 0.339 176.428 176.094 -0.008 0.000 1.260 167 V CA -0.180 62.099 62.300 -0.036 0.000 1.244 167 V CB -0.047 31.753 31.823 -0.038 0.000 1.016 167 V HN 0.258 nan 8.190 nan 0.000 0.477 168 R N 0.639 121.116 120.500 -0.038 0.000 3.416 168 R HA -0.175 4.151 4.340 -0.024 0.000 0.263 168 R C 0.598 176.859 176.300 -0.065 0.000 1.053 168 R CA 0.423 56.493 56.100 -0.049 0.000 0.705 168 R CB -1.586 28.734 30.300 0.033 0.000 1.124 168 R HN 0.660 nan 8.270 nan 0.000 0.444 169 G N -0.395 108.367 108.800 -0.063 0.000 3.175 169 G HA2 0.594 4.540 3.960 -0.024 0.000 0.153 169 G HA3 0.594 4.540 3.960 -0.024 0.000 0.153 169 G C -0.760 174.076 174.900 -0.106 0.000 1.216 169 G CA -0.730 44.361 45.100 -0.015 0.000 0.943 169 G HN 0.064 nan 8.290 nan 0.000 0.611 170 F N 1.667 121.580 119.950 -0.061 0.000 2.411 170 F HA 0.437 4.950 4.527 -0.023 0.000 0.355 170 F C 1.288 177.025 175.800 -0.105 0.000 1.117 170 F CA -0.781 57.188 58.000 -0.052 0.000 1.139 170 F CB 1.497 40.491 39.000 -0.010 0.000 1.120 170 F HN 0.362 nan 8.300 nan 0.000 0.493 171 S N 1.594 117.309 115.700 0.024 0.000 2.589 171 S HA 0.285 4.741 4.470 -0.024 0.000 0.265 171 S C 1.399 176.061 174.600 0.103 0.000 1.342 171 S CA -0.289 57.888 58.200 -0.039 0.000 1.005 171 S CB 1.199 64.392 63.200 -0.012 0.000 0.909 171 S HN 0.826 nan 8.310 nan 0.000 0.555 172 G N 0.058 108.924 108.800 0.110 0.000 2.422 172 G HA2 -0.172 3.774 3.960 -0.024 0.000 0.218 172 G HA3 -0.172 3.774 3.960 -0.024 0.000 0.218 172 G C 1.129 176.205 174.900 0.294 0.000 1.140 172 G CA 0.800 46.102 45.100 0.338 0.000 0.775 172 G HN 0.847 nan 8.290 nan 0.000 0.545 173 Y N 0.970 121.320 120.300 0.083 0.000 2.200 173 Y HA -0.011 4.525 4.550 -0.024 0.000 0.290 173 Y C 2.376 178.293 175.900 0.028 0.000 1.137 173 Y CA 1.030 59.144 58.100 0.024 0.000 1.163 173 Y CB -0.490 37.907 38.460 -0.105 0.000 0.988 173 Y HN 0.120 nan 8.280 nan 0.000 0.518 174 L N 0.046 121.216 121.223 -0.089 0.000 2.042 174 L HA -0.238 4.088 4.340 -0.024 0.000 0.210 174 L C 2.366 179.257 176.870 0.036 0.000 1.076 174 L CA 1.991 56.761 54.840 -0.116 0.000 0.749 174 L CB -1.410 40.662 42.059 0.021 0.000 0.893 174 L HN 0.418 nan 8.230 nan 0.000 0.432 175 C N -0.352 119.043 119.300 0.158 0.000 2.413 175 C HA -0.167 4.279 4.460 -0.024 0.000 0.276 175 C C 2.605 177.689 174.990 0.156 0.000 1.248 175 C CA 1.077 60.208 59.018 0.188 0.000 1.742 175 C CB -1.006 26.875 27.740 0.234 0.000 2.017 175 C HN 0.607 nan 8.230 nan 0.000 0.481 176 E N 0.490 120.768 120.200 0.131 0.000 2.077 176 E HA -0.148 4.188 4.350 -0.024 0.000 0.193 176 E C 2.081 178.751 176.600 0.117 0.000 0.989 176 E CA 1.024 57.510 56.400 0.143 0.000 0.800 176 E CB -0.155 29.664 29.700 0.198 0.000 0.746 176 E HN 0.590 nan 8.360 nan 0.000 0.452 177 L N 0.326 121.537 121.223 -0.020 0.000 2.046 177 L HA -0.193 4.133 4.340 -0.024 0.000 0.208 177 L C 2.355 179.297 176.870 0.120 0.000 1.077 177 L CA 0.814 55.640 54.840 -0.024 0.000 0.747 177 L CB -0.398 41.478 42.059 -0.306 0.000 0.896 177 L HN 0.205 nan 8.230 nan 0.000 0.432 178 L N -0.588 120.732 121.223 0.162 0.000 2.042 178 L HA -0.250 4.075 4.340 -0.024 0.000 0.210 178 L C 2.587 179.692 176.870 0.392 0.000 1.076 178 L CA 1.043 56.095 54.840 0.354 0.000 0.749 178 L CB -0.467 41.841 42.059 0.416 0.000 0.893 178 L HN 0.241 nan 8.230 nan 0.000 0.432 179 I N -0.601 120.135 120.570 0.277 0.000 2.179 179 I HA -0.215 3.941 4.170 -0.024 0.000 0.242 179 I C 2.611 178.855 176.117 0.212 0.000 1.088 179 I CA 1.272 62.716 61.300 0.240 0.000 1.357 179 I CB -0.991 37.119 38.000 0.184 0.000 1.051 179 I HN 0.050 nan 8.210 nan 0.000 0.409 180 V N 0.566 120.604 119.914 0.207 0.000 2.392 180 V HA -0.301 3.804 4.120 -0.024 0.000 0.249 180 V C 2.362 178.567 176.094 0.184 0.000 1.059 180 V CA 1.804 64.219 62.300 0.192 0.000 1.051 180 V CB -0.765 31.222 31.823 0.272 0.000 0.658 180 V HN 0.266 nan 8.190 nan 0.000 0.455 181 F N -0.771 119.193 119.950 0.023 0.000 2.234 181 F HA -0.067 4.446 4.527 -0.023 0.000 0.296 181 F C 1.927 177.586 175.800 -0.236 0.000 1.089 181 F CA 1.438 59.347 58.000 -0.152 0.000 1.343 181 F CB -0.005 38.809 39.000 -0.310 0.000 1.040 181 F HN 0.188 nan 8.300 nan 0.000 0.498 182 Y N -0.856 119.542 120.300 0.164 0.000 2.442 182 Y HA 0.347 4.883 4.550 -0.024 0.000 0.250 182 Y C 1.974 177.886 175.900 0.020 0.000 1.113 182 Y CA 0.253 58.391 58.100 0.064 0.000 1.273 182 Y CB 0.364 38.916 38.460 0.153 0.000 1.138 182 Y HN 0.145 nan 8.280 nan 0.000 0.522 183 G N 0.192 109.089 108.800 0.161 0.000 2.336 183 G HA2 -0.284 3.661 3.960 -0.024 0.000 0.233 183 G HA3 -0.284 3.661 3.960 -0.024 0.000 0.233 183 G C 0.408 175.372 174.900 0.107 0.000 1.053 183 G CA 0.412 45.571 45.100 0.098 0.000 0.625 183 G HN 0.689 nan 8.290 nan 0.000 0.511 184 S N -1.277 114.504 115.700 0.134 0.000 2.596 184 S HA 0.668 5.124 4.470 -0.024 0.000 0.270 184 S C 0.483 175.157 174.600 0.123 0.000 1.155 184 S CA 0.354 58.626 58.200 0.120 0.000 0.827 184 S CB 1.292 64.543 63.200 0.085 0.000 1.130 184 S HN 1.265 nan 8.310 nan 0.000 0.467 185 F N 1.448 121.391 119.950 -0.012 0.000 2.065 185 F HA -0.086 4.427 4.527 -0.024 0.000 0.298 185 F C 1.853 177.566 175.800 -0.145 0.000 1.112 185 F CA 2.163 60.115 58.000 -0.079 0.000 1.212 185 F CB -0.328 38.612 39.000 -0.099 0.000 0.975 185 F HN 0.589 nan 8.300 nan 0.000 0.476 186 L N 0.907 122.087 121.223 -0.073 0.000 2.042 186 L HA -0.214 4.112 4.340 -0.024 0.000 0.210 186 L C 2.313 179.029 176.870 -0.258 0.000 1.076 186 L CA 1.874 56.607 54.840 -0.178 0.000 0.749 186 L CB -0.968 41.110 42.059 0.033 0.000 0.893 186 L HN 0.159 nan 8.230 nan 0.000 0.432 187 E N -0.898 119.209 120.200 -0.155 0.000 2.110 187 E HA -0.150 4.186 4.350 -0.024 0.000 0.193 187 E C 2.068 178.443 176.600 -0.374 0.000 0.988 187 E CA 1.598 57.907 56.400 -0.151 0.000 0.804 187 E CB -0.386 29.327 29.700 0.023 0.000 0.745 187 E HN 0.545 nan 8.360 nan 0.000 0.458 188 T N 1.165 115.470 114.554 -0.414 0.000 2.639 188 T HA -0.104 4.232 4.350 -0.024 0.000 0.261 188 T C 2.183 176.456 174.700 -0.713 0.000 1.053 188 T CA 1.453 63.185 62.100 -0.614 0.000 1.158 188 T CB -0.492 68.245 68.868 -0.219 0.000 0.863 188 T HN -0.051 nan 8.240 nan 0.000 0.413 189 V N 1.732 121.174 119.914 -0.787 0.000 2.250 189 V HA -0.319 3.787 4.120 -0.024 0.000 0.253 189 V C 2.515 178.221 176.094 -0.648 0.000 1.065 189 V CA 1.949 63.730 62.300 -0.865 0.000 1.039 189 V CB -0.591 30.555 31.823 -1.129 0.000 0.647 189 V HN 0.469 nan 8.190 nan 0.000 0.446 190 K N -0.370 119.731 120.400 -0.497 0.000 2.074 190 K HA -0.197 4.109 4.320 -0.024 0.000 0.209 190 K C 2.080 178.469 176.600 -0.351 0.000 1.048 190 K CA 1.798 57.879 56.287 -0.344 0.000 0.926 190 K CB -0.275 32.085 32.500 -0.234 0.000 0.713 190 K HN 0.500 nan 8.250 nan 0.000 0.444 191 N N 0.226 118.657 118.700 -0.449 0.000 2.207 191 N HA -0.066 4.660 4.740 -0.024 0.000 0.182 191 N C 1.777 176.993 175.510 -0.490 0.000 1.020 191 N CA 0.978 53.805 53.050 -0.371 0.000 0.858 191 N CB -0.079 38.158 38.487 -0.418 0.000 0.991 191 N HN 0.135 nan 8.380 nan 0.000 0.427 192 A N 1.749 124.021 122.820 -0.913 0.000 1.997 192 A HA -0.190 4.116 4.320 -0.024 0.000 0.221 192 A C 2.160 179.229 177.584 -0.859 0.000 1.172 192 A CA 1.313 52.396 52.037 -1.590 0.000 0.645 192 A CB -0.614 17.453 19.000 -1.555 0.000 0.813 192 A HN 0.231 nan 8.150 nan 0.000 0.454 193 R N -0.412 119.751 120.500 -0.560 0.000 2.204 193 R HA -0.199 4.127 4.340 -0.024 0.000 0.253 193 R C 1.412 177.625 176.300 -0.146 0.000 1.172 193 R CA 1.951 57.859 56.100 -0.319 0.000 0.994 193 R CB -0.186 29.960 30.300 -0.256 0.000 0.874 193 R HN 0.773 nan 8.270 nan 0.000 0.462 194 R N -1.907 118.545 120.500 -0.080 0.000 2.613 194 R HA 0.139 4.465 4.340 -0.024 0.000 0.361 194 R C -0.793 175.679 176.300 0.287 0.000 1.072 194 R CA -0.624 55.528 56.100 0.087 0.000 1.089 194 R CB 0.119 30.468 30.300 0.082 0.000 1.343 194 R HN -0.051 nan 8.270 nan 0.000 0.571 195 W N 2.551 123.929 121.300 0.131 0.000 2.137 195 W HA 0.211 4.857 4.660 -0.024 0.000 0.344 195 W C 0.984 177.605 176.519 0.171 0.000 1.286 195 W CA -0.384 57.090 57.345 0.216 0.000 1.240 195 W CB 0.724 30.371 29.460 0.311 0.000 1.141 195 W HN 0.101 nan 8.180 nan 0.000 0.579 196 T N -1.059 113.745 114.554 0.416 0.000 2.888 196 T HA 0.435 4.771 4.350 -0.024 0.000 0.288 196 T C 1.020 175.883 174.700 0.273 0.000 1.063 196 T CA -0.934 61.328 62.100 0.271 0.000 1.010 196 T CB 1.691 70.673 68.868 0.191 0.000 1.214 196 T HN 0.530 nan 8.240 nan 0.000 0.533 197 R N -0.015 120.596 120.500 0.186 0.000 2.285 197 R HA 0.109 4.435 4.340 -0.024 0.000 0.213 197 R C 1.220 177.633 176.300 0.188 0.000 1.068 197 R CA 0.698 56.900 56.100 0.170 0.000 1.004 197 R CB -0.257 30.107 30.300 0.107 0.000 0.873 197 R HN 0.428 nan 8.270 nan 0.000 0.467 198 R N 0.662 121.259 120.500 0.161 0.000 2.507 198 R HA 0.190 4.516 4.340 -0.024 0.000 0.298 198 R C -0.670 175.677 176.300 0.078 0.000 0.999 198 R CA 0.079 56.243 56.100 0.108 0.000 1.082 198 R CB 1.152 31.497 30.300 0.075 0.000 1.246 198 R HN 0.056 nan 8.270 nan 0.000 0.553 199 T N 0.328 114.954 114.554 0.119 0.000 2.794 199 T HA 0.270 4.606 4.350 -0.024 0.000 0.296 199 T C -0.387 174.154 174.700 -0.264 0.000 0.949 199 T CA -0.143 61.951 62.100 -0.011 0.000 1.101 199 T CB 1.554 70.465 68.868 0.071 0.000 0.905 199 T HN -0.207 nan 8.240 nan 0.000 0.516 200 V N 5.803 125.575 119.914 -0.236 0.000 2.357 200 V HA 0.413 4.519 4.120 -0.024 0.000 0.284 200 V C 0.023 175.911 176.094 -0.343 0.000 1.018 200 V CA -0.753 61.365 62.300 -0.303 0.000 0.841 200 V CB 1.136 32.826 31.823 -0.222 0.000 0.991 200 V HN 0.782 nan 8.190 nan 0.000 0.437 201 I N 4.138 124.405 120.570 -0.504 0.000 2.307 201 I HA 0.342 4.498 4.170 -0.024 0.000 0.289 201 I C -0.315 175.514 176.117 -0.480 0.000 1.021 201 I CA -0.209 60.737 61.300 -0.591 0.000 1.224 201 I CB 1.277 38.767 38.000 -0.850 0.000 1.376 201 I HN 0.477 nan 8.210 nan 0.000 0.470 202 D N 6.611 126.805 120.400 -0.343 0.000 2.485 202 D HA 0.199 4.825 4.640 -0.024 0.000 0.229 202 D C 0.947 177.181 176.300 -0.111 0.000 1.101 202 D CA -0.376 53.505 54.000 -0.199 0.000 0.906 202 D CB 1.341 42.077 40.800 -0.107 0.000 1.019 202 D HN 0.264 nan 8.370 nan 0.000 0.516 203 V N 3.417 123.220 119.914 -0.185 0.000 2.287 203 V HA -0.263 3.843 4.120 -0.024 0.000 0.248 203 V C 2.531 178.744 176.094 0.199 0.000 1.053 203 V CA 2.141 64.467 62.300 0.043 0.000 1.027 203 V CB -0.882 30.897 31.823 -0.073 0.000 0.646 203 V HN 0.605 nan 8.190 nan 0.000 0.447 204 A N -0.526 122.342 122.820 0.080 0.000 1.972 204 A HA -0.195 4.111 4.320 -0.024 0.000 0.219 204 A C 2.254 179.932 177.584 0.157 0.000 1.169 204 A CA 1.817 53.956 52.037 0.171 0.000 0.635 204 A CB -0.359 18.687 19.000 0.077 0.000 0.810 204 A HN 0.568 nan 8.150 nan 0.000 0.446 205 K N -1.641 118.824 120.400 0.109 0.000 2.393 205 K HA 0.232 4.538 4.320 -0.024 0.000 0.193 205 K C 0.816 177.488 176.600 0.118 0.000 1.026 205 K CA 0.427 56.768 56.287 0.091 0.000 1.064 205 K CB 0.116 32.643 32.500 0.045 0.000 0.833 205 K HN 0.606 nan 8.250 nan 0.000 0.521 206 G N 2.689 111.616 108.800 0.213 0.000 2.272 206 G HA2 -0.288 3.658 3.960 -0.024 0.000 0.280 206 G HA3 -0.288 3.658 3.960 -0.024 0.000 0.280 206 G C -0.421 174.601 174.900 0.204 0.000 1.067 206 G CA 0.459 45.676 45.100 0.196 0.000 0.902 206 G HN 0.407 nan 8.290 nan 0.000 0.500 207 E N -0.955 119.444 120.200 0.331 0.000 2.314 207 E HA 0.619 4.955 4.350 -0.024 0.000 0.272 207 E C -0.747 175.967 176.600 0.190 0.000 0.884 207 E CA -0.897 55.619 56.400 0.194 0.000 0.753 207 E CB 2.378 32.126 29.700 0.079 0.000 1.213 207 E HN 0.184 nan 8.360 nan 0.000 0.432 208 V N 4.508 124.516 119.914 0.158 0.000 2.540 208 V HA 0.618 4.724 4.120 -0.024 0.000 0.302 208 V C -0.217 175.900 176.094 0.037 0.000 1.035 208 V CA -0.615 61.737 62.300 0.088 0.000 0.873 208 V CB 1.421 33.361 31.823 0.194 0.000 0.992 208 V HN 0.730 nan 8.190 nan 0.000 0.428 209 R N 2.834 123.321 120.500 -0.022 0.000 2.795 209 R HA 0.640 4.966 4.340 -0.024 0.000 0.268 209 R C -1.262 175.017 176.300 -0.035 0.000 1.041 209 R CA -1.156 54.931 56.100 -0.022 0.000 0.927 209 R CB 1.799 32.075 30.300 -0.040 0.000 1.235 209 R HN 0.310 nan 8.270 nan 0.000 0.463 210 K N 0.483 120.870 120.400 -0.021 0.000 2.258 210 K HA 0.376 4.682 4.320 -0.024 0.000 0.284 210 K C -0.425 176.150 176.600 -0.040 0.000 1.051 210 K CA -0.037 56.242 56.287 -0.013 0.000 0.923 210 K CB 1.733 34.237 32.500 0.008 0.000 1.046 210 K HN 0.783 nan 8.250 nan 0.000 0.474 211 G N 1.565 110.340 108.800 -0.040 0.000 3.262 211 G HA2 0.175 4.121 3.960 -0.024 0.000 0.229 211 G HA3 0.175 4.121 3.960 -0.024 0.000 0.229 211 G C 0.147 175.038 174.900 -0.016 0.000 1.280 211 G CA -0.271 44.793 45.100 -0.060 0.000 0.951 211 G HN 0.566 nan 8.290 nan 0.000 0.589 212 E N -0.374 119.820 120.200 -0.010 0.000 2.318 212 E HA 0.092 4.428 4.350 -0.024 0.000 0.193 212 E C 0.444 177.078 176.600 0.058 0.000 0.998 212 E CA 0.662 57.075 56.400 0.022 0.000 0.859 212 E CB 0.314 30.025 29.700 0.019 0.000 0.812 212 E HN 0.593 nan 8.360 nan 0.000 0.492 213 E N -0.554 119.696 120.200 0.083 0.000 2.454 213 E HA 0.110 4.446 4.350 -0.024 0.000 0.279 213 E C -1.082 175.612 176.600 0.157 0.000 1.029 213 E CA -0.839 55.638 56.400 0.128 0.000 0.831 213 E CB 0.477 30.259 29.700 0.136 0.000 1.405 213 E HN -0.143 nan 8.360 nan 0.000 0.463 214 F N 1.577 121.534 119.950 0.012 0.000 2.578 214 F HA 0.385 4.898 4.527 -0.024 0.000 0.381 214 F C -0.948 174.840 175.800 -0.021 0.000 1.069 214 F CA 0.466 58.438 58.000 -0.046 0.000 1.231 214 F CB 0.182 39.123 39.000 -0.098 0.000 1.086 214 F HN 0.413 nan 8.300 nan 0.000 0.564 215 F N 6.108 125.623 119.950 -0.725 0.000 2.689 215 F HA 0.439 4.952 4.527 -0.024 0.000 0.332 215 F C -1.717 173.689 175.800 -0.656 0.000 1.209 215 F CA -0.900 56.800 58.000 -0.500 0.000 1.028 215 F CB 1.161 39.983 39.000 -0.298 0.000 1.291 215 F HN 0.079 nan 8.300 nan 0.000 0.500 216 V N 6.697 126.344 119.914 -0.445 0.000 2.311 216 V HA 0.258 4.364 4.120 -0.024 0.000 0.275 216 V C -0.241 175.735 176.094 -0.198 0.000 1.022 216 V CA -0.776 61.286 62.300 -0.397 0.000 0.830 216 V CB 1.183 32.736 31.823 -0.450 0.000 1.012 216 V HN 0.491 nan 8.190 nan 0.000 0.452 217 V N 4.302 124.187 119.914 -0.049 0.000 2.479 217 V HA 0.062 4.168 4.120 -0.024 0.000 0.281 217 V C 0.691 176.718 176.094 -0.112 0.000 1.031 217 V CA -0.091 62.239 62.300 0.049 0.000 1.038 217 V CB 0.858 32.672 31.823 -0.015 0.000 0.981 217 V HN 0.831 nan 8.190 nan 0.000 0.478 218 D N 8.277 128.631 120.400 -0.076 0.000 2.434 218 D HA 0.070 4.696 4.640 -0.024 0.000 0.252 218 D C -1.241 174.950 176.300 -0.181 0.000 1.185 218 D CA -1.669 52.266 54.000 -0.109 0.000 0.886 218 D CB 1.776 42.589 40.800 0.022 0.000 1.148 218 D HN 0.253 nan 8.370 nan 0.000 0.483 219 P HA -0.176 nan 4.420 nan 0.000 0.216 219 P C 1.383 178.478 177.300 -0.341 0.000 1.150 219 P CA 0.970 63.725 63.100 -0.574 0.000 0.843 219 P CB 0.025 30.715 31.700 -1.684 0.000 0.787 220 V N -3.541 116.240 119.914 -0.223 0.000 3.406 220 V HA 0.174 4.280 4.120 -0.024 0.000 0.263 220 V C 0.165 176.200 176.094 -0.100 0.000 1.172 220 V CA 0.972 63.216 62.300 -0.094 0.000 1.140 220 V CB -0.793 31.026 31.823 -0.006 0.000 0.784 220 V HN -0.031 nan 8.190 nan 0.000 0.467 221 D N -0.159 120.200 120.400 -0.068 0.000 2.419 221 D HA 0.140 4.766 4.640 -0.024 0.000 0.219 221 D C 0.745 177.035 176.300 -0.016 0.000 1.349 221 D CA 0.270 54.239 54.000 -0.052 0.000 0.964 221 D CB 1.201 41.969 40.800 -0.054 0.000 1.463 221 D HN 0.470 nan 8.370 nan 0.000 0.573 222 E N 2.450 122.639 120.200 -0.018 0.000 2.347 222 E HA -0.085 4.251 4.350 -0.024 0.000 0.196 222 E C 0.750 177.379 176.600 0.050 0.000 1.008 222 E CA 0.372 56.771 56.400 -0.003 0.000 0.852 222 E CB 0.151 29.829 29.700 -0.036 0.000 0.783 222 E HN 0.148 nan 8.360 nan 0.000 0.505 223 K N 0.785 121.216 120.400 0.052 0.000 2.525 223 K HA 0.090 4.395 4.320 -0.024 0.000 0.192 223 K C 0.621 177.335 176.600 0.190 0.000 1.029 223 K CA 0.119 56.468 56.287 0.103 0.000 1.029 223 K CB 0.106 32.634 32.500 0.047 0.000 0.814 223 K HN 0.033 nan 8.250 nan 0.000 0.503 224 R N 2.169 122.754 120.500 0.141 0.000 2.294 224 R HA 0.140 4.466 4.340 -0.024 0.000 0.319 224 R C -0.810 175.421 176.300 -0.114 0.000 0.984 224 R CA -0.383 55.736 56.100 0.033 0.000 0.861 224 R CB 0.752 31.064 30.300 0.020 0.000 1.104 224 R HN -0.092 nan 8.270 nan 0.000 0.451 225 N N 3.575 121.993 118.700 -0.469 0.000 2.462 225 N HA 0.040 4.766 4.740 -0.024 0.000 0.242 225 N C 0.912 176.146 175.510 -0.461 0.000 1.010 225 N CA -0.168 52.317 53.050 -0.942 0.000 0.939 225 N CB 1.228 38.830 38.487 -1.476 0.000 1.127 225 N HN 0.329 nan 8.380 nan 0.000 0.509 226 V N 2.543 122.246 119.914 -0.351 0.000 2.688 226 V HA -0.156 3.950 4.120 -0.024 0.000 0.256 226 V C 1.626 177.582 176.094 -0.230 0.000 1.084 226 V CA 2.052 64.218 62.300 -0.224 0.000 1.103 226 V CB -0.802 30.861 31.823 -0.266 0.000 0.688 226 V HN 0.763 nan 8.190 nan 0.000 0.480 227 A N -0.747 121.895 122.820 -0.297 0.000 2.545 227 A HA 0.652 4.958 4.320 -0.024 0.000 0.277 227 A C 2.014 179.465 177.584 -0.222 0.000 1.301 227 A CA 0.620 52.521 52.037 -0.226 0.000 0.935 227 A CB -0.214 18.727 19.000 -0.098 0.000 1.093 227 A HN 0.414 nan 8.150 nan 0.000 0.519 228 A N 0.978 123.644 122.820 -0.257 0.000 1.927 228 A HA -0.247 4.059 4.320 -0.024 0.000 0.220 228 A C 1.731 179.234 177.584 -0.135 0.000 1.185 228 A CA 2.174 54.086 52.037 -0.208 0.000 0.639 228 A CB -0.362 18.529 19.000 -0.182 0.000 0.820 228 A HN 0.529 nan 8.150 nan 0.000 0.451 229 N N -1.283 117.324 118.700 -0.154 0.000 2.214 229 N HA 0.149 4.875 4.740 -0.024 0.000 0.214 229 N C -0.222 175.195 175.510 -0.155 0.000 1.132 229 N CA -0.371 52.594 53.050 -0.142 0.000 0.856 229 N CB -0.240 38.103 38.487 -0.239 0.000 1.020 229 N HN 0.352 nan 8.380 nan 0.000 0.509 230 L N 1.734 122.839 121.223 -0.198 0.000 2.361 230 L HA 0.323 4.649 4.340 -0.024 0.000 0.278 230 L C 0.319 177.095 176.870 -0.158 0.000 1.113 230 L CA -0.307 54.380 54.840 -0.256 0.000 0.849 230 L CB 0.262 42.032 42.059 -0.482 0.000 1.155 230 L HN 0.175 nan 8.230 nan 0.000 0.452 231 S N 4.311 119.952 115.700 -0.099 0.000 2.592 231 S HA 0.143 4.599 4.470 -0.024 0.000 0.271 231 S C 1.125 175.693 174.600 -0.054 0.000 1.326 231 S CA -0.400 57.776 58.200 -0.040 0.000 1.024 231 S CB 0.918 64.121 63.200 0.005 0.000 0.921 231 S HN 0.820 nan 8.310 nan 0.000 0.527 232 L N 1.246 122.453 121.223 -0.025 0.000 2.021 232 L HA -0.140 4.185 4.340 -0.024 0.000 0.215 232 L C 1.697 178.564 176.870 -0.005 0.000 1.074 232 L CA 2.168 56.997 54.840 -0.019 0.000 0.760 232 L CB -1.171 40.893 42.059 0.008 0.000 0.889 232 L HN 0.781 nan 8.230 nan 0.000 0.433 233 D N -0.644 119.760 120.400 0.007 0.000 2.144 233 D HA -0.167 4.459 4.640 -0.024 0.000 0.199 233 D C 1.989 178.317 176.300 0.046 0.000 0.984 233 D CA 1.545 55.557 54.000 0.020 0.000 0.834 233 D CB -0.304 40.503 40.800 0.011 0.000 0.955 233 D HN 0.584 nan 8.370 nan 0.000 0.465 234 N N -0.130 118.596 118.700 0.044 0.000 2.270 234 N HA -0.082 4.643 4.740 -0.024 0.000 0.181 234 N C 1.788 177.410 175.510 0.187 0.000 1.016 234 N CA 0.020 53.134 53.050 0.107 0.000 0.870 234 N CB 0.103 38.638 38.487 0.080 0.000 0.979 234 N HN 0.016 nan 8.380 nan 0.000 0.431 235 L N 1.424 122.684 121.223 0.061 0.000 2.017 235 L HA -0.096 4.230 4.340 -0.024 0.000 0.208 235 L C 2.192 179.186 176.870 0.207 0.000 1.073 235 L CA 1.506 56.398 54.840 0.087 0.000 0.745 235 L CB -0.649 41.291 42.059 -0.198 0.000 0.894 235 L HN 0.051 nan 8.230 nan 0.000 0.432 236 A N -0.265 122.627 122.820 0.120 0.000 1.908 236 A HA -0.230 4.076 4.320 -0.024 0.000 0.218 236 A C 2.416 180.089 177.584 0.148 0.000 1.181 236 A CA 1.956 54.061 52.037 0.113 0.000 0.627 236 A CB -0.587 18.448 19.000 0.058 0.000 0.818 236 A HN 0.548 nan 8.150 nan 0.000 0.445 237 R N -2.103 118.496 120.500 0.165 0.000 2.075 237 R HA -0.090 4.236 4.340 -0.024 0.000 0.232 237 R C 2.045 178.481 176.300 0.227 0.000 1.126 237 R CA 1.483 57.689 56.100 0.177 0.000 0.963 237 R CB -0.548 29.840 30.300 0.147 0.000 0.858 237 R HN 0.578 nan 8.270 nan 0.000 0.435 238 F N 1.537 121.573 119.950 0.143 0.000 2.069 238 F HA -0.222 4.291 4.527 -0.024 0.000 0.298 238 F C 2.135 177.953 175.800 0.030 0.000 1.113 238 F CA 1.315 59.373 58.000 0.096 0.000 1.214 238 F CB -0.528 38.584 39.000 0.186 0.000 0.978 238 F HN -0.292 nan 8.300 nan 0.000 0.474 239 V N 0.496 120.392 119.914 -0.029 0.000 2.282 239 V HA -0.381 3.724 4.120 -0.024 0.000 0.249 239 V C 2.628 178.625 176.094 -0.161 0.000 1.057 239 V CA 2.464 64.652 62.300 -0.187 0.000 1.032 239 V CB -1.057 30.787 31.823 0.034 0.000 0.645 239 V HN 0.537 nan 8.190 nan 0.000 0.447 240 H N -0.471 118.540 119.070 -0.099 0.000 2.353 240 H HA -0.132 4.410 4.556 -0.023 0.000 0.300 240 H C 2.321 177.603 175.328 -0.077 0.000 1.090 240 H CA 1.995 58.003 56.048 -0.066 0.000 1.327 240 H CB 0.036 29.794 29.762 -0.008 0.000 1.383 240 H HN 0.339 nan 8.280 nan 0.000 0.508 241 L N -0.183 120.989 121.223 -0.084 0.000 2.042 241 L HA -0.253 4.073 4.340 -0.024 0.000 0.210 241 L C 3.150 179.900 176.870 -0.200 0.000 1.076 241 L CA 1.207 56.001 54.840 -0.078 0.000 0.749 241 L CB -0.434 41.618 42.059 -0.012 0.000 0.893 241 L HN 0.382 nan 8.230 nan 0.000 0.432 242 C N -0.515 118.543 119.300 -0.403 0.000 2.432 242 C HA -0.158 4.288 4.460 -0.024 0.000 0.277 242 C C 2.904 177.696 174.990 -0.331 0.000 1.249 242 C CA 0.617 59.345 59.018 -0.484 0.000 1.725 242 C CB -1.011 26.260 27.740 -0.783 0.000 2.028 242 C HN 0.440 nan 8.230 nan 0.000 0.477 243 R N 0.744 121.055 120.500 -0.315 0.000 2.080 243 R HA -0.162 4.163 4.340 -0.024 0.000 0.236 243 R C 2.166 178.328 176.300 -0.230 0.000 1.137 243 R CA 1.697 57.647 56.100 -0.250 0.000 0.943 243 R CB -0.363 29.800 30.300 -0.228 0.000 0.846 243 R HN 0.661 nan 8.270 nan 0.000 0.431 244 E N -0.397 119.643 120.200 -0.266 0.000 2.110 244 E HA -0.202 4.134 4.350 -0.024 0.000 0.193 244 E C 1.736 178.247 176.600 -0.148 0.000 0.988 244 E CA 0.988 57.304 56.400 -0.140 0.000 0.804 244 E CB -0.140 29.553 29.700 -0.013 0.000 0.745 244 E HN 0.240 nan 8.360 nan 0.000 0.458 245 F N 1.005 120.634 119.950 -0.535 0.000 2.171 245 F HA -0.177 4.336 4.527 -0.024 0.000 0.300 245 F C 2.098 177.683 175.800 -0.358 0.000 1.090 245 F CA 1.198 58.741 58.000 -0.761 0.000 1.293 245 F CB 0.115 38.631 39.000 -0.807 0.000 1.013 245 F HN -0.045 nan 8.300 nan 0.000 0.486 246 M N -0.474 118.996 119.600 -0.217 0.000 2.447 246 M HA -0.062 4.403 4.480 -0.024 0.000 0.264 246 M C 1.882 178.064 176.300 -0.196 0.000 1.095 246 M CA 1.048 56.223 55.300 -0.209 0.000 1.125 246 M CB -0.962 31.552 32.600 -0.144 0.000 1.389 246 M HN 0.235 nan 8.290 nan 0.000 0.459 247 E N 0.733 120.834 120.200 -0.166 0.000 2.072 247 E HA 0.036 4.371 4.350 -0.024 0.000 0.190 247 E C 0.308 176.839 176.600 -0.115 0.000 0.982 247 E CA 0.831 57.162 56.400 -0.115 0.000 0.803 247 E CB 0.241 29.893 29.700 -0.080 0.000 0.755 247 E HN 0.367 nan 8.360 nan 0.000 0.453 248 A N 1.550 124.288 122.820 -0.136 0.000 2.876 248 A HA 0.349 4.655 4.320 -0.024 0.000 0.309 248 A C -2.759 174.727 177.584 -0.163 0.000 1.168 248 A CA -1.276 50.704 52.037 -0.095 0.000 0.762 248 A CB 0.498 19.500 19.000 0.003 0.000 1.262 248 A HN -0.115 nan 8.150 nan 0.000 0.435 249 P HA 0.382 nan 4.420 nan 0.000 0.271 249 P C -0.122 177.083 177.300 -0.158 0.000 1.220 249 P CA 0.312 63.001 63.100 -0.686 0.000 0.768 249 P CB 1.347 32.646 31.700 -0.668 0.000 0.848 250 S N 2.422 118.208 115.700 0.143 0.000 2.537 250 S HA 0.254 4.709 4.470 -0.024 0.000 0.271 250 S C 0.307 175.250 174.600 0.571 0.000 1.148 250 S CA -0.569 57.831 58.200 0.334 0.000 0.868 250 S CB 0.693 64.063 63.200 0.283 0.000 1.115 250 S HN 0.203 nan 8.310 nan 0.000 0.461 251 L N 4.738 126.189 121.223 0.380 0.000 2.353 251 L HA 0.234 4.560 4.340 -0.024 0.000 0.220 251 L C 2.238 179.326 176.870 0.363 0.000 1.133 251 L CA 2.340 57.424 54.840 0.407 0.000 0.798 251 L CB -0.832 41.348 42.059 0.201 0.000 0.922 251 L HN 0.956 nan 8.230 nan 0.000 0.445 252 G N -1.009 107.916 108.800 0.208 0.000 2.442 252 G HA2 -0.322 3.624 3.960 -0.024 0.000 0.219 252 G HA3 -0.322 3.624 3.960 -0.024 0.000 0.219 252 G C 1.364 176.239 174.900 -0.042 0.000 1.141 252 G CA 0.839 45.944 45.100 0.008 0.000 0.763 252 G HN 0.438 nan 8.290 nan 0.000 0.554 253 F N -0.601 119.421 119.950 0.119 0.000 2.546 253 F HA 0.201 4.714 4.527 -0.024 0.000 0.298 253 F C 1.471 177.017 175.800 -0.423 0.000 1.120 253 F CA 0.439 58.347 58.000 -0.154 0.000 1.456 253 F CB -0.014 38.983 39.000 -0.006 0.000 1.088 253 F HN 0.091 nan 8.300 nan 0.000 0.572 254 F N -0.480 119.582 119.950 0.186 0.000 2.682 254 F HA 0.213 4.726 4.527 -0.023 0.000 0.308 254 F C 0.601 176.421 175.800 0.033 0.000 1.093 254 F CA -0.283 57.774 58.000 0.095 0.000 1.244 254 F CB 0.005 39.065 39.000 0.100 0.000 1.052 254 F HN -0.382 nan 8.300 nan 0.000 0.573 255 K N 1.782 122.269 120.400 0.144 0.000 2.206 255 K HA 0.390 4.696 4.320 -0.024 0.000 0.264 255 K C -2.648 173.966 176.600 0.024 0.000 0.967 255 K CA -1.828 54.509 56.287 0.083 0.000 0.844 255 K CB 1.230 33.773 32.500 0.072 0.000 1.099 255 K HN -0.192 nan 8.250 nan 0.000 0.441 256 P HA 0.067 nan 4.420 nan 0.000 0.269 256 P C -0.824 176.495 177.300 0.032 0.000 1.209 256 P CA -0.091 63.026 63.100 0.029 0.000 0.776 256 P CB 0.600 32.333 31.700 0.055 0.000 0.876 257 K N 1.820 122.225 120.400 0.008 0.000 2.221 257 K HA 0.355 4.660 4.320 -0.024 0.000 0.258 257 K C -0.333 176.280 176.600 0.023 0.000 0.944 257 K CA -0.726 55.547 56.287 -0.025 0.000 0.823 257 K CB 1.081 33.532 32.500 -0.081 0.000 1.113 257 K HN 0.700 nan 8.250 nan 0.000 0.431 258 H N 0.454 119.514 119.070 -0.017 0.000 2.495 258 H HA 0.307 4.849 4.556 -0.024 0.000 0.348 258 H C -2.367 172.952 175.328 -0.015 0.000 1.113 258 H CA -2.246 53.796 56.048 -0.010 0.000 1.195 258 H CB 1.350 31.111 29.762 -0.002 0.000 1.521 258 H HN 0.251 nan 8.280 nan 0.000 0.509 259 P HA -0.273 nan 4.420 nan 0.000 0.222 259 P C -0.465 176.825 177.300 -0.017 0.000 1.154 259 P CA 1.453 64.560 63.100 0.011 0.000 0.874 259 P CB -0.013 31.715 31.700 0.048 0.000 0.787 260 L N -1.853 119.392 121.223 0.037 0.000 1.216 260 L HA -0.161 4.165 4.340 -0.024 0.000 0.393 260 L C 0.212 177.095 176.870 0.023 0.000 1.003 260 L CA 0.448 55.298 54.840 0.017 0.000 1.226 260 L CB -0.533 41.481 42.059 -0.075 0.000 0.676 260 L HN 0.108 nan 8.230 nan 0.000 0.362 261 E N 6.022 126.245 120.200 0.038 0.000 2.166 261 E HA 0.197 4.533 4.350 -0.024 0.000 0.279 261 E C -0.643 175.956 176.600 -0.001 0.000 1.095 261 E CA -0.355 56.057 56.400 0.021 0.000 0.888 261 E CB 0.617 30.335 29.700 0.029 0.000 1.041 261 E HN 0.495 nan 8.360 nan 0.000 0.414 262 I N 5.548 126.108 120.570 -0.016 0.000 2.378 262 I HA 0.130 4.286 4.170 -0.024 0.000 0.291 262 I C 0.175 176.268 176.117 -0.041 0.000 0.992 262 I CA -0.602 60.675 61.300 -0.037 0.000 1.154 262 I CB 1.330 39.294 38.000 -0.059 0.000 1.315 262 I HN 0.555 nan 8.210 nan 0.000 0.448 263 E N 8.930 129.106 120.200 -0.040 0.000 2.392 263 E HA 0.153 4.489 4.350 -0.024 0.000 0.264 263 E C -2.357 174.209 176.600 -0.056 0.000 1.024 263 E CA -1.403 54.980 56.400 -0.029 0.000 0.903 263 E CB 0.435 30.123 29.700 -0.020 0.000 0.963 263 E HN 0.415 nan 8.360 nan 0.000 0.432 264 P HA -0.194 nan 4.420 nan 0.000 0.217 264 P C 1.195 178.460 177.300 -0.058 0.000 1.148 264 P CA 1.555 64.657 63.100 0.003 0.000 0.828 264 P CB 0.252 32.031 31.700 0.130 0.000 0.783 265 E N 0.031 120.217 120.200 -0.024 0.000 2.077 265 E HA -0.185 4.150 4.350 -0.024 0.000 0.193 265 E C 2.163 178.718 176.600 -0.076 0.000 0.989 265 E CA 1.347 57.734 56.400 -0.022 0.000 0.800 265 E CB -0.674 29.023 29.700 -0.004 0.000 0.746 265 E HN 0.006 nan 8.360 nan 0.000 0.452 266 R N -0.507 119.934 120.500 -0.099 0.000 2.148 266 R HA -0.066 4.260 4.340 -0.024 0.000 0.223 266 R C 2.031 178.216 176.300 -0.192 0.000 1.088 266 R CA 0.782 56.814 56.100 -0.113 0.000 0.985 266 R CB -0.188 30.058 30.300 -0.090 0.000 0.880 266 R HN 0.224 nan 8.270 nan 0.000 0.451 267 L N 1.137 122.162 121.223 -0.330 0.000 2.072 267 L HA -0.083 4.243 4.340 -0.024 0.000 0.205 267 L C 2.402 178.872 176.870 -0.666 0.000 1.079 267 L CA 1.581 56.067 54.840 -0.590 0.000 0.752 267 L CB -0.726 40.764 42.059 -0.949 0.000 0.906 267 L HN 0.082 nan 8.230 nan 0.000 0.436 268 R N -0.461 119.731 120.500 -0.513 0.000 2.091 268 R HA -0.187 4.139 4.340 -0.024 0.000 0.238 268 R C 2.226 178.506 176.300 -0.033 0.000 1.136 268 R CA 1.532 57.583 56.100 -0.081 0.000 0.959 268 R CB -0.003 30.355 30.300 0.096 0.000 0.856 268 R HN 0.342 nan 8.270 nan 0.000 0.437 269 K N 0.090 120.449 120.400 -0.069 0.000 2.026 269 K HA -0.137 4.169 4.320 -0.024 0.000 0.208 269 K C 2.171 178.748 176.600 -0.038 0.000 1.048 269 K CA 1.523 57.788 56.287 -0.037 0.000 0.929 269 K CB -0.195 32.280 32.500 -0.042 0.000 0.713 269 K HN 0.238 nan 8.250 nan 0.000 0.439 270 I N 0.817 121.342 120.570 -0.075 0.000 2.179 270 I HA -0.266 3.890 4.170 -0.024 0.000 0.242 270 I C 2.302 178.407 176.117 -0.021 0.000 1.088 270 I CA 0.997 62.263 61.300 -0.057 0.000 1.357 270 I CB -0.237 37.710 38.000 -0.089 0.000 1.051 270 I HN -0.098 nan 8.210 nan 0.000 0.409 271 V N 1.515 121.421 119.914 -0.013 0.000 2.407 271 V HA -0.267 3.839 4.120 -0.024 0.000 0.248 271 V C 2.462 178.600 176.094 0.073 0.000 1.055 271 V CA 2.286 64.626 62.300 0.067 0.000 1.049 271 V CB -0.888 31.046 31.823 0.186 0.000 0.662 271 V HN 0.620 nan 8.190 nan 0.000 0.455 272 E N 0.569 120.806 120.200 0.062 0.000 2.216 272 E HA -0.256 4.080 4.350 -0.024 0.000 0.192 272 E C 2.005 178.628 176.600 0.038 0.000 0.988 272 E CA 1.206 57.640 56.400 0.058 0.000 0.834 272 E CB -0.263 29.471 29.700 0.058 0.000 0.772 272 E HN 0.652 nan 8.360 nan 0.000 0.479 273 E N 1.884 122.099 120.200 0.024 0.000 2.051 273 E HA -0.183 4.152 4.350 -0.024 0.000 0.192 273 E C 2.145 178.758 176.600 0.023 0.000 0.991 273 E CA 1.698 58.108 56.400 0.016 0.000 0.799 273 E CB 0.007 29.709 29.700 0.004 0.000 0.748 273 E HN 0.265 nan 8.360 nan 0.000 0.449 274 R N -0.792 119.724 120.500 0.027 0.000 2.189 274 R HA 0.068 4.394 4.340 -0.024 0.000 0.223 274 R C 1.440 177.766 176.300 0.044 0.000 1.092 274 R CA 0.661 56.781 56.100 0.033 0.000 0.989 274 R CB -0.274 30.048 30.300 0.037 0.000 0.876 274 R HN 0.354 nan 8.270 nan 0.000 0.457 275 G N 1.894 110.724 108.800 0.051 0.000 2.249 275 G HA2 -0.314 3.632 3.960 -0.024 0.000 0.273 275 G HA3 -0.314 3.632 3.960 -0.024 0.000 0.273 275 G C 0.252 175.193 174.900 0.069 0.000 1.036 275 G CA 0.741 45.875 45.100 0.057 0.000 0.824 275 G HN 0.495 nan 8.290 nan 0.000 0.504 276 T N -2.587 112.016 114.554 0.081 0.000 2.897 276 T HA 0.802 5.138 4.350 -0.024 0.000 0.278 276 T C 0.364 175.136 174.700 0.120 0.000 0.981 276 T CA 0.036 62.194 62.100 0.096 0.000 0.973 276 T CB 2.240 71.165 68.868 0.095 0.000 1.092 276 T HN 1.624 nan 8.240 nan 0.000 0.543 277 A N 1.021 123.928 122.820 0.145 0.000 2.252 277 A HA 0.637 4.942 4.320 -0.024 0.000 0.309 277 A C -0.452 177.285 177.584 0.254 0.000 1.285 277 A CA -0.708 51.448 52.037 0.197 0.000 0.900 277 A CB 0.056 19.177 19.000 0.200 0.000 1.157 277 A HN 0.739 nan 8.150 nan 0.000 0.536 278 V N 4.087 124.153 119.914 0.253 0.000 2.409 278 V HA 0.745 4.851 4.120 -0.024 0.000 0.291 278 V C -0.649 175.612 176.094 0.278 0.000 1.020 278 V CA -0.275 62.148 62.300 0.204 0.000 0.848 278 V CB 0.474 32.411 31.823 0.190 0.000 0.990 278 V HN 0.903 nan 8.190 nan 0.000 0.430 279 F N 2.594 122.612 119.950 0.113 0.000 2.693 279 F HA 0.961 5.473 4.527 -0.024 0.000 0.309 279 F C -0.550 175.371 175.800 0.201 0.000 1.129 279 F CA -1.068 56.994 58.000 0.102 0.000 0.948 279 F CB 1.291 40.327 39.000 0.061 0.000 1.315 279 F HN 0.610 nan 8.300 nan 0.000 0.447 280 A N 1.216 124.236 122.820 0.333 0.000 2.380 280 A HA 0.822 5.128 4.320 -0.024 0.000 0.315 280 A C -1.601 176.240 177.584 0.428 0.000 1.101 280 A CA -1.014 51.220 52.037 0.329 0.000 0.771 280 A CB 1.744 20.923 19.000 0.299 0.000 1.287 280 A HN 0.898 nan 8.150 nan 0.000 0.436 281 V N 2.388 122.561 119.914 0.432 0.000 2.364 281 V HA 0.342 4.448 4.120 -0.024 0.000 0.272 281 V C 0.301 176.609 176.094 0.356 0.000 1.036 281 V CA -0.424 62.104 62.300 0.380 0.000 0.880 281 V CB 1.008 33.019 31.823 0.314 0.000 0.991 281 V HN 0.819 nan 8.190 nan 0.000 0.460 282 K N 5.749 126.287 120.400 0.230 0.000 2.182 282 K HA 0.735 5.041 4.320 -0.024 0.000 0.262 282 K C -1.241 175.415 176.600 0.094 0.000 0.957 282 K CA -0.388 55.868 56.287 -0.051 0.000 0.842 282 K CB 1.624 34.027 32.500 -0.161 0.000 1.099 282 K HN 0.639 nan 8.250 nan 0.000 0.438 283 F N -0.356 119.547 119.950 -0.079 0.000 2.741 283 F HA 0.454 4.967 4.527 -0.023 0.000 0.311 283 F C -0.890 175.109 175.800 0.332 0.000 1.149 283 F CA -1.452 56.608 58.000 0.099 0.000 0.930 283 F CB 0.643 39.642 39.000 -0.002 0.000 1.312 283 F HN 0.216 nan 8.300 nan 0.000 0.450 284 R N 2.002 122.774 120.500 0.454 0.000 2.489 284 R HA 0.129 4.455 4.340 -0.024 0.000 0.287 284 R C -0.245 176.042 176.300 -0.022 0.000 1.053 284 R CA -0.472 55.672 56.100 0.073 0.000 1.036 284 R CB 0.873 31.233 30.300 0.099 0.000 0.966 284 R HN 0.728 nan 8.270 nan 0.000 0.432 285 K N 4.727 125.008 120.400 -0.198 0.000 2.412 285 K HA 0.094 4.400 4.320 -0.024 0.000 0.284 285 K C -2.073 174.499 176.600 -0.047 0.000 1.046 285 K CA -1.316 54.888 56.287 -0.139 0.000 0.999 285 K CB 0.428 32.833 32.500 -0.158 0.000 0.941 285 K HN 0.208 nan 8.250 nan 0.000 0.474 286 P HA 0.021 nan 4.420 nan 0.000 0.271 286 P C -0.995 176.300 177.300 -0.008 0.000 1.226 286 P CA -0.275 62.836 63.100 0.019 0.000 0.765 286 P CB 0.611 32.340 31.700 0.049 0.000 0.835 287 D N 4.112 124.501 120.400 -0.017 0.000 2.541 287 D HA 0.111 4.737 4.640 -0.024 0.000 0.231 287 D C -0.032 176.259 176.300 -0.015 0.000 1.163 287 D CA 0.145 54.132 54.000 -0.022 0.000 1.077 287 D CB -0.961 39.821 40.800 -0.030 0.000 1.110 287 D HN 0.306 nan 8.370 nan 0.000 0.499 288 I N -1.149 119.418 120.570 -0.004 0.000 3.095 288 I HA 0.535 4.691 4.170 -0.024 0.000 0.310 288 I C -0.071 176.063 176.117 0.028 0.000 1.196 288 I CA -1.397 59.905 61.300 0.004 0.000 0.985 288 I CB 1.640 39.645 38.000 0.008 0.000 1.250 288 I HN -0.110 nan 8.210 nan 0.000 0.446 289 V N -0.066 119.873 119.914 0.041 0.000 3.096 289 V HA 0.199 4.304 4.120 -0.024 0.000 0.306 289 V C 0.722 176.900 176.094 0.141 0.000 1.088 289 V CA 0.281 62.632 62.300 0.084 0.000 1.129 289 V CB 0.631 32.508 31.823 0.091 0.000 1.014 289 V HN 0.894 nan 8.190 nan 0.000 0.486 290 D N 1.665 122.182 120.400 0.196 0.000 2.133 290 D HA -0.158 4.468 4.640 -0.024 0.000 0.195 290 D C 1.551 178.068 176.300 0.363 0.000 0.997 290 D CA 2.371 56.574 54.000 0.339 0.000 0.840 290 D CB -0.253 40.709 40.800 0.271 0.000 0.947 290 D HN 0.942 nan 8.370 nan 0.000 0.452 291 D N -0.540 120.018 120.400 0.264 0.000 2.348 291 D HA -0.035 4.590 4.640 -0.024 0.000 0.216 291 D C 1.362 177.793 176.300 0.219 0.000 0.970 291 D CA 0.415 54.600 54.000 0.309 0.000 0.889 291 D CB 0.009 40.989 40.800 0.300 0.000 0.912 291 D HN 0.131 nan 8.370 nan 0.000 0.524 292 N N 0.024 118.814 118.700 0.150 0.000 2.368 292 N HA 0.018 4.744 4.740 -0.024 0.000 0.178 292 N C 1.542 177.075 175.510 0.039 0.000 1.021 292 N CA 0.146 53.239 53.050 0.072 0.000 0.875 292 N CB -0.146 38.374 38.487 0.056 0.000 1.020 292 N HN 0.137 nan 8.380 nan 0.000 0.433 293 L N 0.098 121.358 121.223 0.062 0.000 2.072 293 L HA 0.001 4.327 4.340 -0.024 0.000 0.205 293 L C 1.761 178.543 176.870 -0.146 0.000 1.079 293 L CA 1.552 56.364 54.840 -0.048 0.000 0.752 293 L CB -0.703 41.303 42.059 -0.090 0.000 0.906 293 L HN 0.051 nan 8.230 nan 0.000 0.436 294 Y N 0.043 120.332 120.300 -0.019 0.000 2.200 294 Y HA -0.074 4.462 4.550 -0.024 0.000 0.290 294 Y C -0.354 175.448 175.900 -0.163 0.000 1.137 294 Y CA 1.748 59.812 58.100 -0.060 0.000 1.163 294 Y CB -1.851 36.673 38.460 0.107 0.000 0.988 294 Y HN 0.293 nan 8.280 nan 0.000 0.518 295 P HA -0.152 nan 4.420 nan 0.000 0.218 295 P C 1.112 178.316 177.300 -0.159 0.000 1.149 295 P CA 1.662 64.659 63.100 -0.173 0.000 0.817 295 P CB 0.002 31.484 31.700 -0.363 0.000 0.785 296 Q N -0.685 119.030 119.800 -0.141 0.000 2.084 296 Q HA -0.100 4.226 4.340 -0.024 0.000 0.202 296 Q C 2.123 178.021 176.000 -0.171 0.000 0.978 296 Q CA 1.157 56.887 55.803 -0.121 0.000 0.844 296 Q CB -0.646 28.045 28.738 -0.078 0.000 0.898 296 Q HN 0.277 nan 8.270 nan 0.000 0.426 297 L N 0.268 121.307 121.223 -0.306 0.000 2.093 297 L HA -0.186 4.139 4.340 -0.024 0.000 0.208 297 L C 2.206 178.730 176.870 -0.577 0.000 1.085 297 L CA 1.034 55.578 54.840 -0.493 0.000 0.755 297 L CB -0.256 41.277 42.059 -0.877 0.000 0.904 297 L HN 0.243 nan 8.230 nan 0.000 0.435 298 E N 0.000 119.901 120.200 -0.499 0.000 2.051 298 E HA -0.274 4.062 4.350 -0.024 0.000 0.192 298 E C 2.291 178.855 176.600 -0.060 0.000 0.991 298 E CA 1.264 57.548 56.400 -0.192 0.000 0.799 298 E CB 0.003 29.684 29.700 -0.031 0.000 0.748 298 E HN 0.295 nan 8.360 nan 0.000 0.449 299 R N 0.544 121.003 120.500 -0.069 0.000 2.070 299 R HA -0.150 4.176 4.340 -0.024 0.000 0.233 299 R C 2.243 178.559 176.300 0.026 0.000 1.137 299 R CA 1.535 57.627 56.100 -0.013 0.000 0.945 299 R CB -0.357 29.927 30.300 -0.027 0.000 0.845 299 R HN 0.140 nan 8.270 nan 0.000 0.430 300 A N 0.324 123.143 122.820 -0.002 0.000 1.892 300 A HA -0.203 4.103 4.320 -0.024 0.000 0.218 300 A C 2.315 180.002 177.584 0.172 0.000 1.188 300 A CA 2.042 54.107 52.037 0.047 0.000 0.631 300 A CB -1.029 17.967 19.000 -0.006 0.000 0.822 300 A HN 0.510 nan 8.150 nan 0.000 0.447 301 S N -1.267 114.533 115.700 0.167 0.000 2.359 301 S HA -0.202 4.254 4.470 -0.024 0.000 0.224 301 S C 2.227 177.039 174.600 0.354 0.000 1.035 301 S CA 1.641 60.017 58.200 0.293 0.000 1.018 301 S CB -0.324 63.003 63.200 0.212 0.000 0.876 301 S HN 0.612 nan 8.310 nan 0.000 0.448 302 R N 0.491 121.116 120.500 0.208 0.000 2.062 302 R HA -0.024 4.302 4.340 -0.024 0.000 0.231 302 R C 2.196 178.642 176.300 0.244 0.000 1.136 302 R CA 1.224 57.435 56.100 0.184 0.000 0.948 302 R CB -0.134 30.224 30.300 0.095 0.000 0.845 302 R HN 0.188 nan 8.270 nan 0.000 0.430 303 K N 0.533 121.049 120.400 0.195 0.000 2.103 303 K HA -0.142 4.164 4.320 -0.024 0.000 0.207 303 K C 2.052 178.723 176.600 0.120 0.000 1.048 303 K CA 1.284 57.679 56.287 0.179 0.000 0.930 303 K CB -0.303 32.321 32.500 0.207 0.000 0.716 303 K HN 0.341 nan 8.250 nan 0.000 0.444 304 I N -0.224 120.455 120.570 0.182 0.000 2.353 304 I HA -0.196 3.960 4.170 -0.024 0.000 0.248 304 I C 2.256 178.377 176.117 0.006 0.000 1.119 304 I CA 0.600 61.890 61.300 -0.017 0.000 1.417 304 I CB -0.248 37.733 38.000 -0.031 0.000 1.078 304 I HN -0.067 nan 8.210 nan 0.000 0.421 305 F N 2.072 122.097 119.950 0.126 0.000 2.126 305 F HA -0.263 4.249 4.527 -0.024 0.000 0.299 305 F C 2.421 178.240 175.800 0.032 0.000 1.096 305 F CA 1.886 59.983 58.000 0.161 0.000 1.255 305 F CB -0.084 39.083 39.000 0.278 0.000 0.997 305 F HN 0.037 nan 8.300 nan 0.000 0.479 306 E N -0.514 119.833 120.200 0.245 0.000 2.072 306 E HA -0.229 4.107 4.350 -0.024 0.000 0.191 306 E C 2.052 178.602 176.600 -0.083 0.000 0.985 306 E CA 1.383 57.842 56.400 0.099 0.000 0.801 306 E CB -0.505 29.268 29.700 0.122 0.000 0.750 306 E HN 0.538 nan 8.360 nan 0.000 0.452 307 F N 1.717 121.462 119.950 -0.343 0.000 2.065 307 F HA -0.231 4.281 4.527 -0.024 0.000 0.298 307 F C 1.879 177.496 175.800 -0.305 0.000 1.112 307 F CA 1.449 59.146 58.000 -0.504 0.000 1.212 307 F CB -0.322 37.976 39.000 -1.170 0.000 0.975 307 F HN -0.089 nan 8.300 nan 0.000 0.476 308 L N 0.529 121.439 121.223 -0.521 0.000 2.079 308 L HA -0.219 4.107 4.340 -0.024 0.000 0.210 308 L C 2.661 179.310 176.870 -0.370 0.000 1.081 308 L CA 1.974 56.534 54.840 -0.466 0.000 0.752 308 L CB -0.970 40.916 42.059 -0.288 0.000 0.896 308 L HN 0.439 nan 8.230 nan 0.000 0.433 309 E N 1.163 121.145 120.200 -0.362 0.000 2.112 309 E HA -0.230 4.106 4.350 -0.024 0.000 0.190 309 E C 2.158 178.625 176.600 -0.222 0.000 0.979 309 E CA 0.812 57.046 56.400 -0.276 0.000 0.814 309 E CB -0.219 29.336 29.700 -0.243 0.000 0.762 309 E HN 0.561 nan 8.360 nan 0.000 0.460 310 R N 0.528 120.894 120.500 -0.223 0.000 2.189 310 R HA 0.006 4.332 4.340 -0.024 0.000 0.218 310 R C 1.325 177.478 176.300 -0.244 0.000 1.074 310 R CA 1.269 57.263 56.100 -0.178 0.000 0.991 310 R CB -0.084 30.148 30.300 -0.113 0.000 0.883 310 R HN 0.030 nan 8.270 nan 0.000 0.457 311 E N 1.155 121.127 120.200 -0.380 0.000 2.437 311 E HA 0.065 4.401 4.350 -0.024 0.000 0.189 311 E C -0.678 175.571 176.600 -0.584 0.000 1.054 311 E CA -0.065 56.069 56.400 -0.443 0.000 0.874 311 E CB -0.321 29.033 29.700 -0.575 0.000 1.011 311 E HN 0.467 nan 8.360 nan 0.000 0.474 312 N N -1.225 117.223 118.700 -0.419 0.000 2.741 312 N HA -0.232 4.494 4.740 -0.024 0.000 0.250 312 N C -0.215 175.034 175.510 -0.435 0.000 1.115 312 N CA 0.491 53.314 53.050 -0.379 0.000 0.724 312 N CB -1.236 37.054 38.487 -0.328 0.000 1.090 312 N HN 0.154 nan 8.380 nan 0.000 0.558 313 F N 0.385 120.221 119.950 -0.191 0.000 2.811 313 F HA 0.279 4.793 4.527 -0.023 0.000 0.301 313 F C 1.072 176.799 175.800 -0.121 0.000 1.151 313 F CA 0.311 58.224 58.000 -0.145 0.000 1.412 313 F CB -0.070 38.827 39.000 -0.173 0.000 1.113 313 F HN 0.093 nan 8.300 nan 0.000 0.579 314 M N 0.838 120.420 119.600 -0.030 0.000 2.852 314 M HA -0.160 4.306 4.480 -0.024 0.000 0.176 314 M C -2.555 173.716 176.300 -0.048 0.000 1.160 314 M CA -0.285 54.987 55.300 -0.046 0.000 0.702 314 M CB -1.614 30.981 32.600 -0.008 0.000 1.193 314 M HN -0.149 nan 8.290 nan 0.000 0.775 315 P HA 0.154 nan 4.420 nan 0.000 0.271 315 P C 0.283 177.570 177.300 -0.022 0.000 1.216 315 P CA -0.002 62.971 63.100 -0.213 0.000 0.771 315 P CB 1.038 32.265 31.700 -0.790 0.000 0.864 316 L N 2.582 123.882 121.223 0.128 0.000 2.117 316 L HA 0.148 4.473 4.340 -0.024 0.000 0.200 316 L C 1.679 178.731 176.870 0.304 0.000 1.110 316 L CA 1.096 56.045 54.840 0.182 0.000 0.774 316 L CB -0.289 41.840 42.059 0.117 0.000 0.934 316 L HN 0.384 nan 8.230 nan 0.000 0.456 317 R N -1.625 119.035 120.500 0.266 0.000 3.045 317 R HA 0.557 4.883 4.340 -0.024 0.000 0.245 317 R C -1.140 175.280 176.300 0.199 0.000 1.333 317 R CA -0.507 55.719 56.100 0.211 0.000 1.036 317 R CB 1.899 32.229 30.300 0.050 0.000 1.340 317 R HN 0.132 nan 8.270 nan 0.000 0.488 318 S N -0.413 115.283 115.700 -0.006 0.000 2.537 318 S HA 0.816 5.272 4.470 -0.024 0.000 0.270 318 S C -1.776 172.685 174.600 -0.232 0.000 1.142 318 S CA -0.398 57.700 58.200 -0.169 0.000 0.870 318 S CB 2.014 65.154 63.200 -0.099 0.000 1.112 318 S HN 0.752 nan 8.310 nan 0.000 0.466 319 A N 2.135 124.768 122.820 -0.311 0.000 2.569 319 A HA 0.995 5.301 4.320 -0.024 0.000 0.290 319 A C -1.352 176.142 177.584 -0.150 0.000 1.136 319 A CA -0.818 51.052 52.037 -0.278 0.000 0.710 319 A CB 1.090 19.951 19.000 -0.232 0.000 1.303 319 A HN 1.733 nan 8.150 nan 0.000 0.413 320 F N -1.200 118.716 119.950 -0.056 0.000 2.631 320 F HA 0.876 5.389 4.527 -0.024 0.000 0.308 320 F C -0.773 175.061 175.800 0.057 0.000 1.097 320 F CA -0.939 57.063 58.000 0.003 0.000 0.952 320 F CB 1.751 40.762 39.000 0.018 0.000 1.307 320 F HN 0.560 nan 8.300 nan 0.000 0.450 321 K N 1.604 122.207 120.400 0.338 0.000 2.502 321 K HA 0.826 5.132 4.320 -0.024 0.000 0.257 321 K C -1.970 174.799 176.600 0.282 0.000 0.938 321 K CA -0.873 55.573 56.287 0.264 0.000 0.819 321 K CB 2.399 34.980 32.500 0.135 0.000 1.333 321 K HN 1.130 nan 8.250 nan 0.000 0.434 322 A N 2.232 125.184 122.820 0.221 0.000 2.335 322 A HA 0.602 4.908 4.320 -0.024 0.000 0.304 322 A C -0.620 177.063 177.584 0.165 0.000 1.118 322 A CA -0.492 51.622 52.037 0.127 0.000 0.757 322 A CB 1.305 20.310 19.000 0.008 0.000 1.188 322 A HN 0.622 nan 8.150 nan 0.000 0.460 323 S N 0.099 115.905 115.700 0.176 0.000 2.647 323 S HA 0.287 4.743 4.470 -0.024 0.000 0.284 323 S C 1.027 175.675 174.600 0.081 0.000 1.134 323 S CA -0.578 57.721 58.200 0.165 0.000 1.027 323 S CB 0.447 63.807 63.200 0.265 0.000 1.180 323 S HN 0.736 nan 8.310 nan 0.000 0.521 324 E N 1.527 121.765 120.200 0.063 0.000 2.110 324 E HA -0.148 4.187 4.350 -0.024 0.000 0.193 324 E C 1.565 178.127 176.600 -0.064 0.000 0.988 324 E CA 1.174 57.580 56.400 0.010 0.000 0.804 324 E CB -0.048 29.660 29.700 0.013 0.000 0.745 324 E HN 0.685 nan 8.360 nan 0.000 0.458 325 E N -0.696 119.434 120.200 -0.116 0.000 2.441 325 E HA 0.072 4.407 4.350 -0.024 0.000 0.212 325 E C 0.273 176.488 176.600 -0.641 0.000 0.840 325 E CA 0.060 56.236 56.400 -0.373 0.000 1.143 325 E CB -0.036 29.396 29.700 -0.447 0.000 1.153 325 E HN 0.081 nan 8.360 nan 0.000 0.539 326 F N 0.551 120.447 119.950 -0.090 0.000 2.561 326 F HA 0.509 5.022 4.527 -0.024 0.000 0.321 326 F C -0.014 175.535 175.800 -0.417 0.000 1.065 326 F CA -0.973 56.848 58.000 -0.298 0.000 0.934 326 F CB 1.839 40.608 39.000 -0.384 0.000 1.215 326 F HN -0.136 nan 8.300 nan 0.000 0.471 327 C N 1.114 120.041 119.300 -0.622 0.000 2.529 327 C HA 0.679 5.125 4.460 -0.024 0.000 0.329 327 C C -1.227 173.279 174.990 -0.806 0.000 1.194 327 C CA -1.086 57.521 59.018 -0.686 0.000 1.779 327 C CB 1.006 28.141 27.740 -1.007 0.000 2.322 327 C HN 0.647 nan 8.230 nan 0.000 0.500 328 Y N 1.368 121.593 120.300 -0.125 0.000 2.386 328 Y HA 0.595 5.131 4.550 -0.024 0.000 0.334 328 Y C -0.299 175.691 175.900 0.149 0.000 1.002 328 Y CA -0.650 57.475 58.100 0.042 0.000 1.068 328 Y CB 0.897 39.381 38.460 0.040 0.000 1.203 328 Y HN 0.380 nan 8.280 nan 0.000 0.443 329 L N 5.316 126.759 121.223 0.366 0.000 2.276 329 L HA 0.522 4.848 4.340 -0.024 0.000 0.286 329 L C -0.803 176.089 176.870 0.037 0.000 1.024 329 L CA -0.422 54.561 54.840 0.238 0.000 0.826 329 L CB 0.661 42.971 42.059 0.417 0.000 1.211 329 L HN 0.462 nan 8.230 nan 0.000 0.422 330 L N 3.666 124.741 121.223 -0.246 0.000 2.325 330 L HA 0.594 4.920 4.340 -0.024 0.000 0.279 330 L C -0.770 175.670 176.870 -0.717 0.000 1.054 330 L CA -0.193 54.473 54.840 -0.291 0.000 0.804 330 L CB 0.937 42.901 42.059 -0.157 0.000 1.200 330 L HN 0.349 nan 8.230 nan 0.000 0.436 331 F N 0.475 120.224 119.950 -0.335 0.000 2.601 331 F HA 0.484 4.997 4.527 -0.023 0.000 0.309 331 F C -0.216 175.362 175.800 -0.370 0.000 1.089 331 F CA -0.675 57.085 58.000 -0.399 0.000 0.940 331 F CB 2.137 40.710 39.000 -0.710 0.000 1.273 331 F HN 0.375 nan 8.300 nan 0.000 0.450 332 E N 1.761 121.989 120.200 0.046 0.000 2.263 332 E HA 0.654 4.990 4.350 -0.024 0.000 0.268 332 E C -1.857 174.809 176.600 0.111 0.000 0.884 332 E CA -0.439 56.003 56.400 0.071 0.000 0.766 332 E CB 1.717 31.459 29.700 0.070 0.000 1.196 332 E HN 0.734 nan 8.360 nan 0.000 0.416 333 C N 3.009 122.388 119.300 0.132 0.000 2.634 333 C HA 0.275 4.720 4.460 -0.024 0.000 0.313 333 C C 1.290 176.347 174.990 0.113 0.000 1.198 333 C CA -0.568 58.523 59.018 0.121 0.000 1.605 333 C CB 1.745 29.580 27.740 0.158 0.000 2.196 333 C HN 0.864 nan 8.230 nan 0.000 0.486 334 Q N 0.610 120.465 119.800 0.091 0.000 2.297 334 Q HA 0.056 4.382 4.340 -0.024 0.000 0.204 334 Q C 0.060 176.116 176.000 0.094 0.000 0.962 334 Q CA 0.916 56.767 55.803 0.080 0.000 0.879 334 Q CB 0.172 28.943 28.738 0.056 0.000 0.947 334 Q HN 0.558 nan 8.270 nan 0.000 0.462 335 I N 1.131 121.781 120.570 0.134 0.000 2.330 335 I HA 0.105 4.261 4.170 -0.024 0.000 0.289 335 I C 0.650 176.884 176.117 0.194 0.000 1.001 335 I CA 0.011 61.410 61.300 0.166 0.000 1.193 335 I CB 1.540 39.662 38.000 0.203 0.000 1.345 335 I HN -0.009 nan 8.210 nan 0.000 0.461 336 K N 3.569 124.050 120.400 0.135 0.000 2.262 336 K HA 0.055 4.361 4.320 -0.024 0.000 0.200 336 K C 0.334 176.997 176.600 0.106 0.000 1.049 336 K CA 0.638 56.982 56.287 0.096 0.000 0.979 336 K CB 0.574 33.118 32.500 0.073 0.000 0.773 336 K HN 0.594 nan 8.250 nan 0.000 0.474 337 E N 0.577 120.871 120.200 0.156 0.000 2.343 337 E HA 0.247 4.582 4.350 -0.024 0.000 0.286 337 E C -1.793 174.906 176.600 0.165 0.000 0.915 337 E CA -0.409 56.092 56.400 0.168 0.000 0.784 337 E CB 1.243 31.003 29.700 0.100 0.000 1.251 337 E HN 0.020 nan 8.360 nan 0.000 0.407 338 I N 2.970 123.659 120.570 0.198 0.000 2.793 338 I HA 0.448 4.604 4.170 -0.024 0.000 0.313 338 I C 0.388 176.553 176.117 0.081 0.000 0.998 338 I CA -0.420 60.927 61.300 0.079 0.000 1.140 338 I CB 1.513 39.473 38.000 -0.068 0.000 1.327 338 I HN 0.785 nan 8.210 nan 0.000 0.491 339 S N 4.966 120.696 115.700 0.051 0.000 2.612 339 S HA 0.146 4.602 4.470 -0.024 0.000 0.253 339 S C 0.900 175.553 174.600 0.088 0.000 1.346 339 S CA -0.055 58.182 58.200 0.062 0.000 0.976 339 S CB 0.787 64.016 63.200 0.048 0.000 0.949 339 S HN 0.798 nan 8.310 nan 0.000 0.584 340 R N -0.695 119.866 120.500 0.101 0.000 2.146 340 R HA 0.207 4.533 4.340 -0.024 0.000 0.206 340 R C 0.383 176.812 176.300 0.215 0.000 1.049 340 R CA 0.647 56.828 56.100 0.134 0.000 1.029 340 R CB -0.152 30.219 30.300 0.118 0.000 0.949 340 R HN 0.731 nan 8.270 nan 0.000 0.471 341 V N -0.001 120.024 119.914 0.183 0.000 2.881 341 V HA 0.425 4.531 4.120 -0.024 0.000 0.303 341 V C -0.244 176.075 176.094 0.374 0.000 1.070 341 V CA -0.581 61.856 62.300 0.229 0.000 1.074 341 V CB 0.696 32.538 31.823 0.032 0.000 1.012 341 V HN 0.220 nan 8.190 nan 0.000 0.482 342 F N 0.735 120.791 119.950 0.176 0.000 2.711 342 F HA 0.836 5.348 4.527 -0.024 0.000 0.313 342 F C -0.465 175.484 175.800 0.248 0.000 1.141 342 F CA -1.667 56.434 58.000 0.169 0.000 0.941 342 F CB 1.723 40.774 39.000 0.085 0.000 1.349 342 F HN 0.687 nan 8.300 nan 0.000 0.464 343 R N 1.594 122.223 120.500 0.215 0.000 2.346 343 R HA 0.633 4.959 4.340 -0.024 0.000 0.311 343 R C -1.108 175.312 176.300 0.200 0.000 0.983 343 R CA -0.851 55.315 56.100 0.110 0.000 0.880 343 R CB 2.073 32.469 30.300 0.160 0.000 1.100 343 R HN 0.894 nan 8.270 nan 0.000 0.453 344 R N 3.688 124.240 120.500 0.086 0.000 2.294 344 R HA 0.227 4.553 4.340 -0.024 0.000 0.319 344 R C -0.188 176.187 176.300 0.125 0.000 0.984 344 R CA -0.659 55.528 56.100 0.145 0.000 0.861 344 R CB 1.319 31.656 30.300 0.062 0.000 1.104 344 R HN 0.810 nan 8.270 nan 0.000 0.451 345 M N 3.696 123.242 119.600 -0.090 0.000 2.245 345 M HA 0.303 4.769 4.480 -0.024 0.000 0.344 345 M C -0.310 175.580 176.300 -0.684 0.000 1.170 345 M CA 0.717 55.549 55.300 -0.781 0.000 1.135 345 M CB 0.980 33.110 32.600 -0.784 0.000 1.574 345 M HN 0.731 nan 8.290 nan 0.000 0.452 346 G N 3.689 111.857 108.800 -1.054 0.000 2.932 346 G HA2 0.760 4.706 3.960 -0.024 0.000 0.283 346 G HA3 0.760 4.706 3.960 -0.024 0.000 0.283 346 G C -3.054 171.328 174.900 -0.864 0.000 1.336 346 G CA -1.341 42.958 45.100 -1.336 0.000 1.056 346 G HN 0.575 nan 8.290 nan 0.000 0.522 347 P HA 0.156 nan 4.420 nan 0.000 0.274 347 P C -0.732 176.460 177.300 -0.180 0.000 1.246 347 P CA -0.202 62.679 63.100 -0.365 0.000 0.795 347 P CB 0.751 32.282 31.700 -0.281 0.000 1.006 348 Q N 0.694 120.417 119.800 -0.128 0.000 2.332 348 Q HA 0.095 4.421 4.340 -0.024 0.000 0.263 348 Q C 1.083 177.081 176.000 -0.004 0.000 0.979 348 Q CA -0.134 55.638 55.803 -0.052 0.000 0.885 348 Q CB 0.123 28.787 28.738 -0.122 0.000 1.218 348 Q HN 0.499 nan 8.270 nan 0.000 0.405 349 F N 1.540 121.540 119.950 0.083 0.000 2.271 349 F HA -0.251 4.268 4.527 -0.012 0.000 0.302 349 F C 1.166 177.034 175.800 0.114 0.000 1.063 349 F CA 1.000 59.109 58.000 0.181 0.000 1.362 349 F CB -0.256 38.794 39.000 0.083 0.000 1.060 349 F HN 0.438 nan 8.300 nan 0.000 0.521 350 E N 1.588 121.238 120.200 -0.917 0.000 2.002 350 E HA -0.234 4.102 4.350 -0.024 0.000 0.213 350 E C 0.460 176.908 176.600 -0.254 0.000 1.024 350 E CA 1.647 57.636 56.400 -0.684 0.000 0.876 350 E CB -1.368 28.009 29.700 -0.538 0.000 0.799 350 E HN 0.637 nan 8.360 nan 0.000 0.497 351 D N 1.892 122.185 120.400 -0.178 0.000 2.346 351 D HA -0.056 4.570 4.640 -0.024 0.000 0.260 351 D C 0.953 177.219 176.300 -0.056 0.000 1.252 351 D CA 0.100 54.040 54.000 -0.099 0.000 0.895 351 D CB 0.624 41.367 40.800 -0.094 0.000 1.097 351 D HN 0.363 nan 8.370 nan 0.000 0.489 352 E N 3.151 123.333 120.200 -0.030 0.000 2.072 352 E HA -0.254 4.082 4.350 -0.024 0.000 0.191 352 E C 1.616 178.196 176.600 -0.033 0.000 0.985 352 E CA 0.184 56.578 56.400 -0.011 0.000 0.801 352 E CB -0.155 29.549 29.700 0.007 0.000 0.750 352 E HN 0.261 nan 8.360 nan 0.000 0.452 353 R N 1.171 121.650 120.500 -0.035 0.000 2.133 353 R HA -0.153 4.172 4.340 -0.024 0.000 0.245 353 R C 2.242 178.517 176.300 -0.041 0.000 1.137 353 R CA 2.296 58.374 56.100 -0.036 0.000 0.947 353 R CB -0.305 29.974 30.300 -0.035 0.000 0.865 353 R HN 0.273 nan 8.270 nan 0.000 0.437 354 N N -0.602 118.067 118.700 -0.052 0.000 2.171 354 N HA -0.110 4.616 4.740 -0.024 0.000 0.184 354 N C 1.784 177.260 175.510 -0.056 0.000 1.021 354 N CA 1.484 54.500 53.050 -0.057 0.000 0.854 354 N CB -0.162 38.274 38.487 -0.085 0.000 0.994 354 N HN 0.044 nan 8.380 nan 0.000 0.426 355 V N 2.242 122.106 119.914 -0.085 0.000 2.287 355 V HA -0.254 3.852 4.120 -0.024 0.000 0.248 355 V C 2.314 178.321 176.094 -0.145 0.000 1.053 355 V CA 1.563 63.774 62.300 -0.149 0.000 1.027 355 V CB -0.435 31.302 31.823 -0.144 0.000 0.646 355 V HN 0.302 nan 8.190 nan 0.000 0.447 356 K N -0.031 120.309 120.400 -0.100 0.000 2.015 356 K HA -0.236 4.069 4.320 -0.024 0.000 0.216 356 K C 2.256 178.809 176.600 -0.079 0.000 1.052 356 K CA 1.768 58.001 56.287 -0.091 0.000 0.937 356 K CB -0.283 32.183 32.500 -0.057 0.000 0.719 356 K HN 0.363 nan 8.250 nan 0.000 0.446 357 K N -0.210 120.164 120.400 -0.043 0.000 2.288 357 K HA -0.093 4.212 4.320 -0.024 0.000 0.201 357 K C 1.966 178.558 176.600 -0.013 0.000 1.048 357 K CA 0.605 56.873 56.287 -0.031 0.000 0.956 357 K CB -0.091 32.399 32.500 -0.017 0.000 0.746 357 K HN 0.092 nan 8.250 nan 0.000 0.461 358 F N 1.666 121.515 119.950 -0.169 0.000 2.146 358 F HA -0.111 4.400 4.527 -0.026 0.000 0.298 358 F C 1.674 177.347 175.800 -0.212 0.000 1.096 358 F CA 1.251 59.138 58.000 -0.188 0.000 1.275 358 F CB -0.066 38.796 39.000 -0.229 0.000 1.008 358 F HN -0.138 nan 8.300 nan 0.000 0.480 359 L N -0.859 120.200 121.223 -0.273 0.000 2.492 359 L HA -0.047 4.279 4.340 -0.024 0.000 0.223 359 L C 2.146 178.871 176.870 -0.241 0.000 1.132 359 L CA 0.557 55.184 54.840 -0.354 0.000 0.850 359 L CB -0.745 41.087 42.059 -0.379 0.000 0.966 359 L HN 0.003 nan 8.230 nan 0.000 0.454 360 S N -0.621 114.971 115.700 -0.180 0.000 2.469 360 S HA -0.010 4.446 4.470 -0.024 0.000 0.238 360 S C 1.028 175.551 174.600 -0.127 0.000 0.998 360 S CA 0.605 58.729 58.200 -0.126 0.000 0.957 360 S CB -0.239 62.907 63.200 -0.090 0.000 0.764 360 S HN 0.277 nan 8.310 nan 0.000 0.514 361 R N 2.333 122.728 120.500 -0.175 0.000 2.594 361 R HA 0.184 4.510 4.340 -0.024 0.000 0.272 361 R C -0.152 176.066 176.300 -0.137 0.000 1.074 361 R CA -0.072 55.933 56.100 -0.158 0.000 1.105 361 R CB -0.041 30.132 30.300 -0.213 0.000 1.008 361 R HN 0.272 nan 8.270 nan 0.000 0.472 362 N N 2.210 120.852 118.700 -0.098 0.000 2.415 362 N HA 0.069 4.794 4.740 -0.024 0.000 0.246 362 N C -0.587 174.876 175.510 -0.077 0.000 1.078 362 N CA -0.251 52.752 53.050 -0.079 0.000 0.942 362 N CB 0.535 38.986 38.487 -0.059 0.000 1.140 362 N HN 0.285 nan 8.380 nan 0.000 0.501 363 R N 1.689 122.144 120.500 -0.075 0.000 2.892 363 R HA 0.564 4.890 4.340 -0.024 0.000 0.265 363 R C 0.098 176.358 176.300 -0.067 0.000 1.025 363 R CA -0.907 55.163 56.100 -0.050 0.000 0.982 363 R CB 0.981 31.268 30.300 -0.022 0.000 1.185 363 R HN 0.301 nan 8.270 nan 0.000 0.484 364 A N 0.550 123.300 122.820 -0.117 0.000 2.016 364 A HA 0.084 4.390 4.320 -0.024 0.000 0.217 364 A C 0.959 178.272 177.584 -0.451 0.000 1.162 364 A CA 0.841 52.667 52.037 -0.353 0.000 0.662 364 A CB -0.347 18.310 19.000 -0.573 0.000 0.812 364 A HN 0.645 nan 8.150 nan 0.000 0.450 365 F N -2.301 117.700 119.950 0.085 0.000 2.479 365 F HA 0.424 4.936 4.527 -0.025 0.000 0.280 365 F C 1.007 176.918 175.800 0.185 0.000 0.982 365 F CA 0.503 58.584 58.000 0.135 0.000 1.276 365 F CB 0.623 39.729 39.000 0.176 0.000 1.137 365 F HN 0.008 nan 8.300 nan 0.000 0.660 366 R N 0.859 121.603 120.500 0.407 0.000 6.854 366 R HA -0.036 4.290 4.340 -0.024 0.000 0.282 366 R C -3.230 173.334 176.300 0.440 0.000 0.800 366 R CA -0.393 55.908 56.100 0.336 0.000 1.703 366 R CB -1.133 29.351 30.300 0.307 0.000 1.414 366 R HN 0.018 nan 8.270 nan 0.000 0.834 367 P HA 0.190 nan 4.420 nan 0.000 0.270 367 P C -0.430 177.219 177.300 0.581 0.000 1.221 367 P CA 0.192 63.530 63.100 0.397 0.000 0.788 367 P CB 0.218 32.153 31.700 0.391 0.000 0.904 368 F N -1.479 118.685 119.950 0.357 0.000 2.664 368 F HA 0.728 5.244 4.527 -0.019 0.000 0.317 368 F C -1.155 174.541 175.800 -0.174 0.000 1.108 368 F CA -1.505 56.530 58.000 0.059 0.000 0.957 368 F CB 0.581 39.600 39.000 0.032 0.000 1.365 368 F HN -0.059 nan 8.300 nan 0.000 0.475 369 I N 1.382 121.847 120.570 -0.174 0.000 2.377 369 I HA 0.415 4.571 4.170 -0.024 0.000 0.293 369 I C -0.623 175.545 176.117 0.085 0.000 0.987 369 I CA -0.201 60.924 61.300 -0.291 0.000 1.185 369 I CB 1.613 39.280 38.000 -0.556 0.000 1.341 369 I HN 0.718 nan 8.210 nan 0.000 0.455 370 E N 6.114 126.417 120.200 0.170 0.000 2.290 370 E HA 0.278 4.614 4.350 -0.024 0.000 0.274 370 E C -0.968 175.746 176.600 0.191 0.000 0.889 370 E CA -0.619 55.867 56.400 0.144 0.000 0.760 370 E CB 1.086 30.826 29.700 0.066 0.000 1.206 370 E HN 0.611 nan 8.360 nan 0.000 0.419 371 N N 2.885 121.642 118.700 0.094 0.000 2.686 371 N HA -0.238 4.488 4.740 -0.024 0.000 0.261 371 N C 0.550 176.139 175.510 0.133 0.000 1.001 371 N CA 1.374 54.487 53.050 0.104 0.000 0.764 371 N CB -1.272 37.291 38.487 0.126 0.000 0.898 371 N HN 0.965 nan 8.380 nan 0.000 0.544 372 G N -0.249 108.601 108.800 0.084 0.000 2.203 372 G HA2 -0.362 3.584 3.960 -0.024 0.000 0.263 372 G HA3 -0.362 3.584 3.960 -0.024 0.000 0.263 372 G C 0.147 175.192 174.900 0.240 0.000 1.012 372 G CA 1.056 46.264 45.100 0.179 0.000 0.749 372 G HN 0.980 nan 8.290 nan 0.000 0.512 373 R N -2.207 118.362 120.500 0.116 0.000 2.739 373 R HA 0.615 4.941 4.340 -0.024 0.000 0.271 373 R C -0.814 175.419 176.300 -0.111 0.000 1.010 373 R CA -1.438 54.661 56.100 -0.003 0.000 0.897 373 R CB 0.973 31.187 30.300 -0.144 0.000 1.236 373 R HN 0.080 nan 8.270 nan 0.000 0.466 374 W N 0.770 121.919 121.300 -0.251 0.000 2.237 374 W HA 0.404 5.050 4.660 -0.023 0.000 0.335 374 W C -0.613 175.562 176.519 -0.574 0.000 1.230 374 W CA 0.379 57.576 57.345 -0.246 0.000 1.253 374 W CB 0.804 30.171 29.460 -0.156 0.000 1.129 374 W HN 0.445 nan 8.180 nan 0.000 0.590 375 W N 0.983 122.139 121.300 -0.240 0.000 3.031 375 W HA 0.700 5.351 4.660 -0.015 0.000 0.337 375 W C -0.599 175.699 176.519 -0.368 0.000 1.187 375 W CA -1.113 55.971 57.345 -0.435 0.000 1.166 375 W CB 1.155 30.040 29.460 -0.959 0.000 1.437 375 W HN 0.424 nan 8.180 nan 0.000 0.551 376 A N 1.128 123.961 122.820 0.023 0.000 2.498 376 A HA 0.861 5.166 4.320 -0.024 0.000 0.298 376 A C -1.943 175.529 177.584 -0.187 0.000 1.075 376 A CA -0.822 51.165 52.037 -0.083 0.000 0.714 376 A CB 0.791 19.730 19.000 -0.102 0.000 1.299 376 A HN 0.488 nan 8.150 nan 0.000 0.407 377 F N 0.945 120.969 119.950 0.123 0.000 2.411 377 F HA 0.536 5.050 4.527 -0.021 0.000 0.355 377 F C 0.667 176.433 175.800 -0.056 0.000 1.117 377 F CA 0.168 58.191 58.000 0.039 0.000 1.139 377 F CB 1.407 40.466 39.000 0.098 0.000 1.120 377 F HN 0.657 nan 8.300 nan 0.000 0.493 378 E N 2.515 122.616 120.200 -0.165 0.000 2.299 378 E HA 0.529 4.864 4.350 -0.024 0.000 0.265 378 E C -0.934 175.604 176.600 -0.104 0.000 0.911 378 E CA -0.772 55.462 56.400 -0.277 0.000 0.789 378 E CB 1.342 30.665 29.700 -0.629 0.000 1.246 378 E HN 0.317 nan 8.360 nan 0.000 0.427 379 M N 1.944 121.640 119.600 0.160 0.000 2.300 379 M HA 0.448 4.914 4.480 -0.024 0.000 0.348 379 M C -0.127 176.385 176.300 0.353 0.000 1.151 379 M CA -0.410 55.056 55.300 0.277 0.000 1.046 379 M CB 1.342 34.046 32.600 0.173 0.000 1.647 379 M HN 0.375 nan 8.290 nan 0.000 0.451 380 R N 1.405 122.057 120.500 0.254 0.000 2.539 380 R HA 0.145 4.470 4.340 -0.024 0.000 0.275 380 R C 0.895 177.131 176.300 -0.108 0.000 1.077 380 R CA -0.178 55.894 56.100 -0.046 0.000 1.097 380 R CB 0.889 31.098 30.300 -0.152 0.000 1.018 380 R HN 0.592 nan 8.270 nan 0.000 0.483 381 K N 1.504 121.718 120.400 -0.310 0.000 2.417 381 K HA 0.116 4.422 4.320 -0.024 0.000 0.196 381 K C -0.573 175.982 176.600 -0.076 0.000 1.023 381 K CA 0.190 56.377 56.287 -0.167 0.000 1.122 381 K CB 0.178 32.618 32.500 -0.100 0.000 0.850 381 K HN 0.379 nan 8.250 nan 0.000 0.521 382 F N -2.144 117.880 119.950 0.122 0.000 2.703 382 F HA 0.404 4.917 4.527 -0.023 0.000 0.308 382 F C -0.038 175.860 175.800 0.164 0.000 1.126 382 F CA -0.855 57.223 58.000 0.131 0.000 0.959 382 F CB 1.071 40.160 39.000 0.148 0.000 1.297 382 F HN -0.090 nan 8.300 nan 0.000 0.441 383 T N -2.636 112.204 114.554 0.477 0.000 3.087 383 T HA 0.340 4.676 4.350 -0.024 0.000 0.283 383 T C 0.070 175.005 174.700 0.392 0.000 0.956 383 T CA 0.607 62.953 62.100 0.411 0.000 0.894 383 T CB -0.455 68.548 68.868 0.226 0.000 1.160 383 T HN 1.128 nan 8.240 nan 0.000 0.532 384 T N -0.716 113.948 114.554 0.182 0.000 2.932 384 T HA 0.625 4.961 4.350 -0.024 0.000 0.289 384 T C -2.419 171.841 174.700 -0.734 0.000 1.039 384 T CA -1.909 60.115 62.100 -0.127 0.000 1.024 384 T CB 2.066 70.852 68.868 -0.137 0.000 1.090 384 T HN -0.294 nan 8.240 nan 0.000 0.496 385 P HA -0.008 nan 4.420 nan 0.000 0.218 385 P C 1.108 177.805 177.300 -1.006 0.000 1.149 385 P CA 0.925 63.143 63.100 -1.470 0.000 0.817 385 P CB 0.117 31.323 31.700 -0.823 0.000 0.785 386 E N 0.259 119.854 120.200 -1.008 0.000 2.038 386 E HA -0.208 4.128 4.350 -0.024 0.000 0.195 386 E C 1.987 178.309 176.600 -0.463 0.000 1.000 386 E CA 1.366 57.247 56.400 -0.865 0.000 0.803 386 E CB -0.783 28.533 29.700 -0.640 0.000 0.750 386 E HN 0.412 nan 8.360 nan 0.000 0.448 387 E N -0.071 119.917 120.200 -0.353 0.000 2.077 387 E HA -0.157 4.179 4.350 -0.024 0.000 0.193 387 E C 2.233 178.650 176.600 -0.305 0.000 0.989 387 E CA 0.925 57.217 56.400 -0.180 0.000 0.800 387 E CB -0.323 29.369 29.700 -0.014 0.000 0.746 387 E HN 0.385 nan 8.360 nan 0.000 0.452 388 G N 1.205 109.628 108.800 -0.629 0.000 2.459 388 G HA2 -0.267 3.679 3.960 -0.024 0.000 0.217 388 G HA3 -0.267 3.679 3.960 -0.024 0.000 0.217 388 G C 1.770 176.470 174.900 -0.334 0.000 1.183 388 G CA 0.957 45.534 45.100 -0.872 0.000 0.776 388 G HN 0.139 nan 8.290 nan 0.000 0.552 389 V N 0.960 120.727 119.914 -0.245 0.000 2.343 389 V HA -0.170 3.936 4.120 -0.024 0.000 0.247 389 V C 2.824 178.798 176.094 -0.199 0.000 1.051 389 V CA 2.057 64.218 62.300 -0.231 0.000 1.036 389 V CB -0.490 31.259 31.823 -0.124 0.000 0.654 389 V HN 0.382 nan 8.190 nan 0.000 0.451 390 R N -0.084 120.361 120.500 -0.092 0.000 2.091 390 R HA -0.186 4.140 4.340 -0.024 0.000 0.238 390 R C 2.605 178.962 176.300 0.095 0.000 1.136 390 R CA 1.997 58.166 56.100 0.114 0.000 0.959 390 R CB -0.469 29.890 30.300 0.100 0.000 0.856 390 R HN 0.507 nan 8.270 nan 0.000 0.437 391 S N -0.356 115.354 115.700 0.017 0.000 2.348 391 S HA -0.200 4.256 4.470 -0.024 0.000 0.221 391 S C 1.835 176.422 174.600 -0.021 0.000 1.033 391 S CA 1.256 59.504 58.200 0.080 0.000 1.010 391 S CB -0.525 62.815 63.200 0.232 0.000 0.891 391 S HN 0.520 nan 8.310 nan 0.000 0.442 392 Y N 2.144 122.178 120.300 -0.443 0.000 2.049 392 Y HA -0.092 4.444 4.550 -0.024 0.000 0.277 392 Y C 2.550 178.241 175.900 -0.348 0.000 1.143 392 Y CA 1.643 59.351 58.100 -0.654 0.000 1.115 392 Y CB -1.170 36.397 38.460 -1.489 0.000 0.975 392 Y HN 0.302 nan 8.280 nan 0.000 0.487 393 A N -1.230 121.303 122.820 -0.479 0.000 2.019 393 A HA -0.133 4.173 4.320 -0.024 0.000 0.219 393 A C 2.354 179.753 177.584 -0.308 0.000 1.164 393 A CA 1.815 53.491 52.037 -0.601 0.000 0.644 393 A CB -0.941 17.456 19.000 -1.006 0.000 0.805 393 A HN 0.494 nan 8.150 nan 0.000 0.449 394 S N -1.568 114.114 115.700 -0.031 0.000 2.428 394 S HA -0.062 4.394 4.470 -0.024 0.000 0.230 394 S C 1.903 176.606 174.600 0.172 0.000 1.014 394 S CA 1.562 59.885 58.200 0.204 0.000 0.957 394 S CB -0.106 63.238 63.200 0.240 0.000 0.784 394 S HN 0.665 nan 8.310 nan 0.000 0.499 395 T N -0.356 114.213 114.554 0.024 0.000 3.000 395 T HA 0.130 4.465 4.350 -0.024 0.000 0.248 395 T C 0.708 175.183 174.700 -0.376 0.000 1.034 395 T CA 0.183 62.263 62.100 -0.032 0.000 1.060 395 T CB 0.022 68.920 68.868 0.049 0.000 0.983 395 T HN 0.419 nan 8.240 nan 0.000 0.482 396 H N 0.141 118.815 119.070 -0.660 0.000 2.567 396 H HA 0.122 4.664 4.556 -0.024 0.000 0.267 396 H C 1.500 176.125 175.328 -1.173 0.000 1.148 396 H CA -0.364 55.014 56.048 -1.118 0.000 1.031 396 H CB 0.107 29.113 29.762 -1.260 0.000 1.691 396 H HN 0.583 nan 8.280 nan 0.000 0.588 397 W N 1.941 122.865 121.300 -0.627 0.000 2.313 397 W HA -0.209 4.437 4.660 -0.022 0.000 0.293 397 W C 1.411 177.714 176.519 -0.361 0.000 1.216 397 W CA 1.126 58.209 57.345 -0.437 0.000 1.223 397 W CB -1.125 28.179 29.460 -0.261 0.000 1.138 397 W HN 0.356 nan 8.180 nan 0.000 0.535 398 H N -0.455 118.017 119.070 -0.997 0.000 2.521 398 H HA 0.004 4.546 4.556 -0.024 0.000 0.286 398 H C 1.412 176.520 175.328 -0.367 0.000 1.034 398 H CA 1.503 57.035 56.048 -0.860 0.000 1.278 398 H CB -1.062 27.923 29.762 -1.295 0.000 1.386 398 H HN 0.086 nan 8.280 nan 0.000 0.567 399 T N 1.101 115.407 114.554 -0.412 0.000 3.107 399 T HA 0.211 4.547 4.350 -0.024 0.000 0.249 399 T C 1.201 175.843 174.700 -0.098 0.000 1.096 399 T CA -0.279 61.731 62.100 -0.150 0.000 1.012 399 T CB -0.173 68.646 68.868 -0.081 0.000 0.977 399 T HN 0.273 nan 8.240 nan 0.000 0.527 400 L N 1.578 122.724 121.223 -0.129 0.000 2.928 400 L HA 0.474 4.799 4.340 -0.024 0.000 0.236 400 L C 0.894 177.731 176.870 -0.055 0.000 1.290 400 L CA -0.545 54.245 54.840 -0.083 0.000 1.099 400 L CB -0.570 41.407 42.059 -0.137 0.000 1.437 400 L HN 0.268 nan 8.230 nan 0.000 0.493 401 G N 0.392 109.173 108.800 -0.030 0.000 2.907 401 G HA2 -0.212 3.734 3.960 -0.024 0.000 0.686 401 G HA3 -0.212 3.734 3.960 -0.024 0.000 0.686 401 G C 0.127 175.037 174.900 0.017 0.000 1.115 401 G CA -0.304 44.786 45.100 -0.017 0.000 0.760 401 G HN 0.181 nan 8.290 nan 0.000 0.620 402 K N 0.882 121.296 120.400 0.023 0.000 2.001 402 K HA -0.111 4.195 4.320 -0.024 0.000 0.214 402 K C 2.324 178.964 176.600 0.067 0.000 1.050 402 K CA 2.739 59.056 56.287 0.051 0.000 0.934 402 K CB -0.214 32.307 32.500 0.036 0.000 0.718 402 K HN 0.560 nan 8.250 nan 0.000 0.443 403 N N -0.680 118.046 118.700 0.042 0.000 2.387 403 N HA -0.061 4.665 4.740 -0.024 0.000 0.176 403 N C 1.821 177.361 175.510 0.049 0.000 1.022 403 N CA 1.039 54.116 53.050 0.045 0.000 0.883 403 N CB -0.046 38.460 38.487 0.033 0.000 1.019 403 N HN -0.035 nan 8.380 nan 0.000 0.435 404 V N 1.663 121.598 119.914 0.036 0.000 2.287 404 V HA -0.163 3.943 4.120 -0.024 0.000 0.248 404 V C 2.582 178.614 176.094 -0.102 0.000 1.053 404 V CA 2.219 64.525 62.300 0.011 0.000 1.027 404 V CB -1.229 30.594 31.823 0.001 0.000 0.646 404 V HN 0.342 nan 8.190 nan 0.000 0.447 405 G N -1.097 107.689 108.800 -0.023 0.000 2.422 405 G HA2 -0.251 3.695 3.960 -0.024 0.000 0.218 405 G HA3 -0.251 3.695 3.960 -0.024 0.000 0.218 405 G C 1.501 176.511 174.900 0.183 0.000 1.146 405 G CA 0.906 46.054 45.100 0.080 0.000 0.769 405 G HN 0.561 nan 8.290 nan 0.000 0.547 406 E N 0.011 120.286 120.200 0.126 0.000 2.072 406 E HA -0.103 4.233 4.350 -0.024 0.000 0.191 406 E C 2.716 179.264 176.600 -0.087 0.000 0.985 406 E CA 1.037 57.434 56.400 -0.004 0.000 0.801 406 E CB -0.126 29.593 29.700 0.032 0.000 0.750 406 E HN 0.408 nan 8.360 nan 0.000 0.452 407 S N 0.266 115.956 115.700 -0.017 0.000 2.382 407 S HA -0.107 4.349 4.470 -0.024 0.000 0.228 407 S C 1.920 176.520 174.600 0.001 0.000 1.027 407 S CA 0.735 58.962 58.200 0.045 0.000 0.991 407 S CB -0.124 63.192 63.200 0.194 0.000 0.823 407 S HN 0.184 nan 8.310 nan 0.000 0.469 408 I N 1.090 121.563 120.570 -0.163 0.000 2.439 408 I HA -0.065 4.091 4.170 -0.024 0.000 0.251 408 I C 2.738 178.814 176.117 -0.067 0.000 1.139 408 I CA 0.818 62.002 61.300 -0.193 0.000 1.438 408 I CB -0.289 37.439 38.000 -0.453 0.000 1.085 408 I HN 0.295 nan 8.210 nan 0.000 0.427 409 R N 1.553 121.895 120.500 -0.262 0.000 2.091 409 R HA -0.226 4.100 4.340 -0.024 0.000 0.238 409 R C 2.070 178.200 176.300 -0.284 0.000 1.136 409 R CA 2.105 57.861 56.100 -0.573 0.000 0.959 409 R CB -0.141 29.392 30.300 -1.278 0.000 0.856 409 R HN 0.576 nan 8.270 nan 0.000 0.437 410 E N -1.813 118.294 120.200 -0.155 0.000 2.250 410 E HA -0.115 4.221 4.350 -0.024 0.000 0.192 410 E C -0.251 176.417 176.600 0.113 0.000 0.986 410 E CA 0.298 56.670 56.400 -0.047 0.000 0.849 410 E CB 0.184 29.860 29.700 -0.039 0.000 0.797 410 E HN 0.380 nan 8.360 nan 0.000 0.482 411 Y N 0.032 120.342 120.300 0.017 0.000 2.393 411 Y HA 0.393 4.929 4.550 -0.023 0.000 0.320 411 Y C -2.012 174.012 175.900 0.207 0.000 1.241 411 Y CA -1.431 56.698 58.100 0.049 0.000 1.122 411 Y CB 1.144 39.641 38.460 0.061 0.000 1.322 411 Y HN 0.054 nan 8.280 nan 0.000 0.441 412 F N 3.835 123.367 119.950 -0.697 0.000 2.668 412 F HA 0.817 5.330 4.527 -0.024 0.000 0.309 412 F C -1.885 173.558 175.800 -0.595 0.000 1.117 412 F CA -0.766 56.779 58.000 -0.758 0.000 0.951 412 F CB 1.758 40.568 39.000 -0.317 0.000 1.323 412 F HN 0.568 nan 8.300 nan 0.000 0.451 413 E N 1.988 122.009 120.200 -0.297 0.000 2.429 413 E HA 0.688 5.024 4.350 -0.024 0.000 0.276 413 E C -1.845 174.846 176.600 0.152 0.000 0.953 413 E CA -1.120 55.191 56.400 -0.148 0.000 0.787 413 E CB 3.061 32.714 29.700 -0.079 0.000 1.307 413 E HN 0.724 nan 8.360 nan 0.000 0.458 414 I N 2.031 122.677 120.570 0.127 0.000 2.362 414 I HA 0.340 4.496 4.170 -0.024 0.000 0.289 414 I C -0.551 175.635 176.117 0.113 0.000 0.994 414 I CA -1.090 60.316 61.300 0.177 0.000 1.158 414 I CB 1.129 39.209 38.000 0.133 0.000 1.315 414 I HN 0.405 nan 8.210 nan 0.000 0.451 415 I N 5.425 126.091 120.570 0.160 0.000 2.404 415 I HA 0.499 4.654 4.170 -0.024 0.000 0.293 415 I C 0.342 176.525 176.117 0.111 0.000 0.992 415 I CA -0.094 61.264 61.300 0.098 0.000 1.149 415 I CB 1.466 39.523 38.000 0.096 0.000 1.315 415 I HN 0.659 nan 8.210 nan 0.000 0.446 416 S N 3.046 118.757 115.700 0.019 0.000 2.903 416 S HA 0.922 5.378 4.470 -0.024 0.000 0.314 416 S C 0.172 174.659 174.600 -0.188 0.000 1.177 416 S CA -0.243 57.939 58.200 -0.030 0.000 0.859 416 S CB 1.364 64.594 63.200 0.050 0.000 1.265 416 S HN 1.280 nan 8.310 nan 0.000 0.584 417 G N 1.176 109.825 108.800 -0.252 0.000 2.598 417 G HA2 -0.243 3.702 3.960 -0.024 0.000 0.269 417 G HA3 -0.243 3.702 3.960 -0.024 0.000 0.269 417 G C 0.491 175.020 174.900 -0.619 0.000 1.289 417 G CA 0.541 45.458 45.100 -0.305 0.000 0.926 417 G HN 0.865 nan 8.290 nan 0.000 0.567 418 E N 0.167 120.200 120.200 -0.279 0.000 2.130 418 E HA -0.207 4.129 4.350 -0.024 0.000 0.196 418 E C 2.252 178.748 176.600 -0.173 0.000 0.998 418 E CA 1.585 57.904 56.400 -0.135 0.000 0.806 418 E CB -0.331 29.390 29.700 0.035 0.000 0.738 418 E HN 0.683 nan 8.360 nan 0.000 0.459 419 K N 0.622 120.928 120.400 -0.157 0.000 2.160 419 K HA -0.178 4.128 4.320 -0.024 0.000 0.206 419 K C 2.100 178.634 176.600 -0.111 0.000 1.047 419 K CA 0.970 57.200 56.287 -0.095 0.000 0.930 419 K CB -0.071 32.389 32.500 -0.066 0.000 0.720 419 K HN 0.081 nan 8.250 nan 0.000 0.450 420 L N -0.233 120.839 121.223 -0.251 0.000 2.307 420 L HA 0.109 4.435 4.340 -0.024 0.000 0.211 420 L C 1.372 178.187 176.870 -0.091 0.000 1.099 420 L CA 1.136 55.859 54.840 -0.196 0.000 0.816 420 L CB -0.102 41.807 42.059 -0.251 0.000 0.952 420 L HN 0.114 nan 8.230 nan 0.000 0.455 421 F N -0.423 119.531 119.950 0.006 0.000 2.661 421 F HA -0.001 4.512 4.527 -0.024 0.000 0.298 421 F C 1.949 177.740 175.800 -0.016 0.000 1.137 421 F CA 0.251 58.246 58.000 -0.009 0.000 1.454 421 F CB -0.105 38.895 39.000 0.001 0.000 1.103 421 F HN 0.004 nan 8.300 nan 0.000 0.577 422 K N -0.019 120.453 120.400 0.121 0.000 2.393 422 K HA 0.032 4.338 4.320 -0.024 0.000 0.193 422 K C 0.440 177.058 176.600 0.029 0.000 1.026 422 K CA 0.067 56.396 56.287 0.070 0.000 1.064 422 K CB 0.202 32.735 32.500 0.055 0.000 0.833 422 K HN 0.080 nan 8.250 nan 0.000 0.521 423 E N 1.652 121.852 120.200 -0.001 0.000 2.392 423 E HA 0.036 4.372 4.350 -0.024 0.000 0.259 423 E C -2.146 174.382 176.600 -0.120 0.000 1.108 423 E CA -1.849 54.508 56.400 -0.072 0.000 0.916 423 E CB 0.303 29.913 29.700 -0.149 0.000 0.989 423 E HN -0.020 nan 8.360 nan 0.000 0.432 424 P HA 0.036 nan 4.420 nan 0.000 0.220 424 P C 0.468 177.639 177.300 -0.215 0.000 1.778 424 P CA 0.218 63.241 63.100 -0.128 0.000 0.912 424 P CB -0.334 31.337 31.700 -0.047 0.000 1.861 425 V N -2.769 117.009 119.914 -0.226 0.000 3.346 425 V HA 0.070 4.176 4.120 -0.024 0.000 0.309 425 V C 2.026 178.070 176.094 -0.084 0.000 1.457 425 V CA 0.671 62.847 62.300 -0.206 0.000 1.069 425 V CB -0.665 30.980 31.823 -0.298 0.000 0.944 425 V HN 0.215 nan 8.190 nan 0.000 0.449 426 T N -0.795 113.731 114.554 -0.046 0.000 2.788 426 T HA -0.106 4.230 4.350 -0.024 0.000 0.268 426 T C 2.010 176.690 174.700 -0.034 0.000 1.044 426 T CA 2.026 64.114 62.100 -0.020 0.000 1.139 426 T CB -0.456 68.404 68.868 -0.014 0.000 0.867 426 T HN 0.855 nan 8.240 nan 0.000 0.454 427 A N 1.907 124.707 122.820 -0.034 0.000 1.883 427 A HA -0.122 4.184 4.320 -0.024 0.000 0.217 427 A C 2.282 179.838 177.584 -0.047 0.000 1.186 427 A CA 2.017 54.035 52.037 -0.033 0.000 0.624 427 A CB -0.831 18.158 19.000 -0.018 0.000 0.822 427 A HN 0.576 nan 8.150 nan 0.000 0.444 428 E N -0.210 119.956 120.200 -0.057 0.000 2.107 428 E HA -0.008 4.328 4.350 -0.024 0.000 0.191 428 E C 1.916 178.475 176.600 -0.069 0.000 0.982 428 E CA 0.541 56.895 56.400 -0.077 0.000 0.809 428 E CB -0.295 29.350 29.700 -0.091 0.000 0.756 428 E HN 0.609 nan 8.360 nan 0.000 0.459 429 L N -0.199 120.996 121.223 -0.047 0.000 2.017 429 L HA -0.253 4.073 4.340 -0.024 0.000 0.208 429 L C 2.195 179.044 176.870 -0.035 0.000 1.073 429 L CA 1.036 55.862 54.840 -0.023 0.000 0.745 429 L CB -0.274 41.796 42.059 0.019 0.000 0.894 429 L HN 0.312 nan 8.230 nan 0.000 0.432 430 C N -0.472 118.801 119.300 -0.045 0.000 2.432 430 C HA -0.169 4.277 4.460 -0.024 0.000 0.277 430 C C 2.736 177.696 174.990 -0.049 0.000 1.249 430 C CA 1.039 60.026 59.018 -0.051 0.000 1.725 430 C CB -0.596 27.111 27.740 -0.055 0.000 2.028 430 C HN 0.558 nan 8.230 nan 0.000 0.477 431 E N 0.781 120.948 120.200 -0.054 0.000 2.085 431 E HA -0.249 4.087 4.350 -0.024 0.000 0.194 431 E C 2.103 178.669 176.600 -0.057 0.000 0.994 431 E CA 1.626 57.991 56.400 -0.058 0.000 0.801 431 E CB -0.485 29.174 29.700 -0.070 0.000 0.743 431 E HN 0.600 nan 8.360 nan 0.000 0.453 432 M N -0.717 118.847 119.600 -0.060 0.000 2.099 432 M HA -0.098 4.368 4.480 -0.024 0.000 0.262 432 M C 1.782 178.064 176.300 -0.029 0.000 1.067 432 M CA 1.595 56.863 55.300 -0.054 0.000 1.124 432 M CB 0.026 32.590 32.600 -0.061 0.000 1.353 432 M HN 0.223 nan 8.290 nan 0.000 0.410 433 M N -0.726 118.860 119.600 -0.023 0.000 2.556 433 M HA 0.152 4.618 4.480 -0.024 0.000 0.245 433 M C 0.958 177.248 176.300 -0.017 0.000 1.128 433 M CA 0.651 55.944 55.300 -0.011 0.000 1.069 433 M CB -0.025 32.570 32.600 -0.008 0.000 1.469 433 M HN 0.553 nan 8.290 nan 0.000 0.494 434 G N 1.922 110.706 108.800 -0.027 0.000 2.295 434 G HA2 -0.204 3.742 3.960 -0.024 0.000 0.287 434 G HA3 -0.204 3.742 3.960 -0.024 0.000 0.287 434 G C -0.023 174.858 174.900 -0.031 0.000 1.055 434 G CA -0.255 44.828 45.100 -0.030 0.000 0.922 434 G HN 0.331 nan 8.290 nan 0.000 0.503 435 V N -0.064 119.828 119.914 -0.037 0.000 2.617 435 V HA 0.103 4.209 4.120 -0.024 0.000 0.304 435 V C 1.228 177.296 176.094 -0.043 0.000 1.040 435 V CA 0.582 62.857 62.300 -0.042 0.000 1.149 435 V CB 0.677 32.468 31.823 -0.053 0.000 0.914 435 V HN 0.501 nan 8.190 nan 0.000 0.487 436 K N 3.276 123.652 120.400 -0.040 0.000 2.154 436 K HA 0.256 4.562 4.320 -0.024 0.000 0.264 436 K C -0.024 176.547 176.600 -0.048 0.000 1.008 436 K CA -0.404 55.859 56.287 -0.041 0.000 0.937 436 K CB 0.260 32.740 32.500 -0.033 0.000 1.002 436 K HN 0.773 nan 8.250 nan 0.000 0.469 437 D N 1.057 121.426 120.400 -0.053 0.000 2.990 437 D HA -0.134 4.492 4.640 -0.024 0.000 0.245 437 D C -0.073 176.186 176.300 -0.069 0.000 1.120 437 D CA 0.337 54.301 54.000 -0.060 0.000 0.838 437 D CB -1.002 39.768 40.800 -0.050 0.000 1.000 437 D HN 0.239 nan 8.370 nan 0.000 0.420 438 V N -0.757 119.109 119.914 -0.081 0.000 3.359 438 V HA 0.119 4.225 4.120 -0.024 0.000 0.245 438 V C 0.646 176.679 176.094 -0.101 0.000 1.247 438 V CA 1.164 63.414 62.300 -0.082 0.000 1.145 438 V CB 0.740 32.522 31.823 -0.068 0.000 0.906 438 V HN 0.780 nan 8.190 nan 0.000 0.464 439 C N -0.246 118.962 119.300 -0.153 0.000 2.948 439 C HA 0.100 4.545 4.460 -0.024 0.000 0.326 439 C C -0.402 174.450 174.990 -0.231 0.000 0.787 439 C CA -0.920 57.992 59.018 -0.176 0.000 3.090 439 C CB -1.879 25.790 27.740 -0.118 0.000 2.232 439 C HN 0.632 nan 8.230 nan 0.000 0.664 440 C N 7.543 126.632 119.300 -0.353 0.000 3.292 440 C HA 0.847 5.293 4.460 -0.024 0.000 0.338 440 C C -0.379 174.455 174.990 -0.259 0.000 1.323 440 C CA 0.037 58.850 59.018 -0.340 0.000 1.232 440 C CB 1.192 28.697 27.740 -0.392 0.000 1.517 440 C HN 1.416 nan 8.230 nan 0.000 0.470 441 M N 0.000 119.552 119.600 -0.080 0.000 2.572 441 M HA 0.000 4.466 4.480 -0.024 0.000 0.227 441 M CA 0.000 55.320 55.300 0.033 0.000 0.988 441 M CB 0.000 32.701 32.600 0.169 0.000 1.302 441 M HN 0.000 nan 8.290 nan 0.000 0.411