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 3ism_1_C DATA FIRST_RESID 21 DATA SEQUENCE AQNDYTIGLV DPVKDYQKLI ETRVQVDEIV DDDVTKENFD RTAAAARDVI DATA SEQUENCE WRLLFDEAGT SQSNTEKASQ LLEEYRGDAC FYDPTPYNEW IVKLRDEVLK DATA SEQUENCE KELLDFWRDV LVKKQLGPCW SRDSDLFDSD DTPPLEFYAH AGCTAPFAAS DATA SEQUENCE LKVRXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXLE DATA SEQUENCE EYRTLMKRFV XXXIIVPDSV HQASVKKIAA AAREIIWKLL FDGTPSAEDQ DATA SEQUENCE NKAAELLQEY KGDAGFYGPD DYNSWIFNLR DEVLTKELLD FWRDKMVKME DATA SEQUENCE LGPSCARDSD YYDNEDPLPF EFYEKAGCKA PFE 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 21 A HA 0.000 nan 4.320 nan 0.000 0.244 21 A C 0.000 177.509 177.584 -0.125 0.000 1.274 21 A CA 0.000 51.988 52.037 -0.081 0.000 0.836 21 A CB 0.000 18.966 19.000 -0.057 0.000 0.831 22 Q N 0.338 120.079 119.800 -0.099 0.000 2.061 22 Q HA -0.150 4.205 4.340 0.025 0.000 0.204 22 Q C 0.480 176.391 176.000 -0.148 0.000 0.984 22 Q CA 1.993 57.729 55.803 -0.112 0.000 0.846 22 Q CB -0.074 28.630 28.738 -0.056 0.000 0.902 22 Q HN 0.671 nan 8.270 nan 0.000 0.421 23 N N 0.559 119.213 118.700 -0.076 0.000 2.279 23 N HA 0.092 4.847 4.740 0.025 0.000 0.226 23 N C -1.120 174.405 175.510 0.025 0.000 1.126 23 N CA 0.227 53.283 53.050 0.012 0.000 0.846 23 N CB 0.594 39.112 38.487 0.052 0.000 1.050 23 N HN 0.096 nan 8.380 nan 0.000 0.502 24 D N 0.094 120.418 120.400 -0.127 0.000 2.308 24 D HA 0.203 4.858 4.640 0.025 0.000 0.242 24 D C -0.509 175.649 176.300 -0.236 0.000 1.059 24 D CA -0.296 53.660 54.000 -0.073 0.000 0.830 24 D CB 1.024 41.785 40.800 -0.064 0.000 1.161 24 D HN 0.120 nan 8.370 nan 0.000 0.494 25 Y N 0.922 121.195 120.300 -0.044 0.000 2.747 25 Y HA 0.169 4.734 4.550 0.025 0.000 0.362 25 Y C 0.452 176.326 175.900 -0.043 0.000 1.026 25 Y CA -0.623 57.445 58.100 -0.054 0.000 1.135 25 Y CB 0.898 39.312 38.460 -0.076 0.000 1.175 25 Y HN 0.012 nan 8.280 nan 0.000 0.643 26 T N 3.783 118.362 114.554 0.043 0.000 2.761 26 T HA 0.397 4.762 4.350 0.025 0.000 0.296 26 T C 0.125 174.849 174.700 0.040 0.000 0.934 26 T CA 0.032 62.152 62.100 0.033 0.000 1.091 26 T CB 0.261 69.133 68.868 0.006 0.000 0.896 26 T HN 0.318 nan 8.240 nan 0.000 0.515 27 I N 3.274 123.873 120.570 0.047 0.000 2.390 27 I HA 0.379 4.564 4.170 0.025 0.000 0.283 27 I C 1.088 177.231 176.117 0.043 0.000 1.016 27 I CA -0.779 60.554 61.300 0.056 0.000 1.151 27 I CB 1.266 39.309 38.000 0.073 0.000 1.293 27 I HN 0.670 nan 8.210 nan 0.000 0.458 28 G N 5.272 114.096 108.800 0.039 0.000 2.572 28 G HA2 0.391 4.366 3.960 0.025 0.000 0.261 28 G HA3 0.391 4.366 3.960 0.025 0.000 0.261 28 G C 0.630 175.552 174.900 0.035 0.000 1.197 28 G CA -0.516 44.603 45.100 0.032 0.000 0.870 28 G HN 0.669 nan 8.290 nan 0.000 0.548 29 L N 1.462 122.703 121.223 0.030 0.000 2.599 29 L HA 0.038 4.393 4.340 0.025 0.000 0.230 29 L C 2.313 179.199 176.870 0.027 0.000 1.141 29 L CA -0.222 54.635 54.840 0.028 0.000 0.877 29 L CB -0.203 41.870 42.059 0.024 0.000 1.009 29 L HN 0.348 nan 8.230 nan 0.000 0.447 30 V N -0.998 118.932 119.914 0.027 0.000 2.273 30 V HA -0.103 4.032 4.120 0.025 0.000 0.242 30 V C 0.730 176.843 176.094 0.030 0.000 1.035 30 V CA 1.459 63.775 62.300 0.025 0.000 1.013 30 V CB -0.057 31.779 31.823 0.022 0.000 0.652 30 V HN 0.319 nan 8.190 nan 0.000 0.452 31 D N -1.177 119.245 120.400 0.037 0.000 2.443 31 D HA 0.265 4.920 4.640 0.025 0.000 0.281 31 D C -2.057 174.279 176.300 0.061 0.000 1.210 31 D CA -1.862 52.166 54.000 0.046 0.000 0.875 31 D CB 1.587 42.412 40.800 0.043 0.000 1.125 31 D HN 0.099 nan 8.370 nan 0.000 0.503 32 P HA -0.135 nan 4.420 nan 0.000 0.215 32 P C 1.692 179.065 177.300 0.122 0.000 1.157 32 P CA 0.574 63.721 63.100 0.080 0.000 0.868 32 P CB 0.504 32.241 31.700 0.062 0.000 0.788 33 V N 0.891 120.875 119.914 0.117 0.000 2.343 33 V HA -0.267 3.867 4.120 0.025 0.000 0.247 33 V C 2.590 178.801 176.094 0.194 0.000 1.051 33 V CA 2.052 64.450 62.300 0.163 0.000 1.036 33 V CB -1.198 30.701 31.823 0.126 0.000 0.654 33 V HN 0.195 nan 8.190 nan 0.000 0.451 34 K N 0.196 120.671 120.400 0.126 0.000 2.026 34 K HA -0.248 4.087 4.320 0.025 0.000 0.208 34 K C 1.844 178.498 176.600 0.090 0.000 1.048 34 K CA 2.102 58.448 56.287 0.098 0.000 0.929 34 K CB -0.355 32.184 32.500 0.065 0.000 0.713 34 K HN 0.414 nan 8.250 nan 0.000 0.439 35 D N -0.048 120.406 120.400 0.090 0.000 2.123 35 D HA -0.206 4.449 4.640 0.025 0.000 0.196 35 D C 1.746 178.101 176.300 0.090 0.000 0.992 35 D CA 1.205 55.249 54.000 0.073 0.000 0.833 35 D CB -0.449 40.393 40.800 0.071 0.000 0.954 35 D HN 0.357 nan 8.370 nan 0.000 0.455 36 Y N 1.473 121.795 120.300 0.036 0.000 2.145 36 Y HA -0.203 4.362 4.550 0.025 0.000 0.286 36 Y C 2.313 178.253 175.900 0.066 0.000 1.145 36 Y CA 1.757 59.883 58.100 0.044 0.000 1.148 36 Y CB -0.303 38.190 38.460 0.056 0.000 0.981 36 Y HN -0.040 nan 8.280 nan 0.000 0.507 37 Q N 0.152 119.977 119.800 0.042 0.000 2.170 37 Q HA -0.222 4.133 4.340 0.025 0.000 0.203 37 Q C 2.274 178.230 176.000 -0.073 0.000 0.976 37 Q CA 1.743 57.531 55.803 -0.025 0.000 0.858 37 Q CB -0.161 28.638 28.738 0.102 0.000 0.907 37 Q HN 0.458 nan 8.270 nan 0.000 0.433 38 K N 0.723 121.096 120.400 -0.046 0.000 2.103 38 K HA -0.097 4.237 4.320 0.025 0.000 0.204 38 K C 1.951 178.505 176.600 -0.075 0.000 1.052 38 K CA 0.612 56.873 56.287 -0.044 0.000 0.945 38 K CB 0.072 32.558 32.500 -0.023 0.000 0.722 38 K HN 0.152 nan 8.250 nan 0.000 0.443 39 L N 1.100 122.259 121.223 -0.108 0.000 2.017 39 L HA -0.210 4.145 4.340 0.025 0.000 0.208 39 L C 2.381 179.183 176.870 -0.113 0.000 1.073 39 L CA 0.713 55.489 54.840 -0.106 0.000 0.745 39 L CB -0.450 41.566 42.059 -0.072 0.000 0.894 39 L HN 0.189 nan 8.230 nan 0.000 0.432 40 I N 0.154 120.596 120.570 -0.213 0.000 2.163 40 I HA -0.317 3.868 4.170 0.025 0.000 0.243 40 I C 2.588 178.672 176.117 -0.055 0.000 1.085 40 I CA 1.701 62.916 61.300 -0.141 0.000 1.347 40 I CB -1.130 36.755 38.000 -0.192 0.000 1.044 40 I HN 0.482 nan 8.210 nan 0.000 0.408 41 E N 0.833 121.001 120.200 -0.053 0.000 2.110 41 E HA -0.223 4.142 4.350 0.025 0.000 0.193 41 E C 2.033 178.623 176.600 -0.017 0.000 0.988 41 E CA 2.259 58.647 56.400 -0.020 0.000 0.804 41 E CB 0.152 29.842 29.700 -0.017 0.000 0.745 41 E HN 0.624 nan 8.360 nan 0.000 0.458 42 T N -2.354 112.182 114.554 -0.030 0.000 3.031 42 T HA 0.134 4.498 4.350 0.025 0.000 0.254 42 T C 1.818 176.505 174.700 -0.022 0.000 1.060 42 T CA 0.031 62.114 62.100 -0.028 0.000 1.135 42 T CB 0.040 68.882 68.868 -0.044 0.000 0.896 42 T HN 0.065 nan 8.240 nan 0.000 0.472 43 R N 0.202 120.691 120.500 -0.018 0.000 2.307 43 R HA 0.398 4.753 4.340 0.025 0.000 0.200 43 R C 1.469 177.784 176.300 0.025 0.000 0.893 43 R CA 0.247 56.352 56.100 0.008 0.000 1.042 43 R CB 0.509 30.827 30.300 0.031 0.000 1.059 43 R HN 0.299 nan 8.270 nan 0.000 0.530 44 V N 0.181 120.098 119.914 0.005 0.000 2.948 44 V HA 0.026 4.161 4.120 0.025 0.000 0.234 44 V C 0.800 176.912 176.094 0.030 0.000 1.205 44 V CA 0.395 62.683 62.300 -0.020 0.000 1.234 44 V CB 0.127 31.876 31.823 -0.123 0.000 1.020 44 V HN 0.101 nan 8.190 nan 0.000 0.491 45 Q N 1.548 121.376 119.800 0.046 0.000 3.184 45 Q HA 0.260 4.615 4.340 0.025 0.000 0.288 45 Q C -0.914 175.113 176.000 0.044 0.000 1.412 45 Q CA -0.115 55.732 55.803 0.073 0.000 0.991 45 Q CB 0.462 29.237 28.738 0.062 0.000 1.688 45 Q HN 0.399 nan 8.270 nan 0.000 0.554 46 V N 1.267 121.209 119.914 0.047 0.000 2.364 46 V HA 0.070 4.204 4.120 0.025 0.000 0.272 46 V C 0.251 176.365 176.094 0.034 0.000 1.036 46 V CA -0.488 61.831 62.300 0.032 0.000 0.880 46 V CB 1.466 33.306 31.823 0.027 0.000 0.991 46 V HN 0.402 nan 8.190 nan 0.000 0.460 47 D N 3.216 123.630 120.400 0.023 0.000 2.400 47 D HA 0.102 4.757 4.640 0.025 0.000 0.243 47 D C 0.547 176.857 176.300 0.018 0.000 1.184 47 D CA 0.533 54.545 54.000 0.021 0.000 0.853 47 D CB 0.222 41.030 40.800 0.013 0.000 0.944 47 D HN 0.650 nan 8.370 nan 0.000 0.501 48 E N 0.149 120.361 120.200 0.020 0.000 2.277 48 E HA 0.325 4.690 4.350 0.025 0.000 0.266 48 E C -0.341 176.272 176.600 0.022 0.000 0.901 48 E CA -0.837 55.573 56.400 0.017 0.000 0.782 48 E CB 1.799 31.507 29.700 0.013 0.000 1.228 48 E HN -0.004 nan 8.360 nan 0.000 0.424 49 I N 3.182 123.763 120.570 0.020 0.000 2.505 49 I HA 0.054 4.238 4.170 0.025 0.000 0.287 49 I C -0.462 175.668 176.117 0.022 0.000 1.104 49 I CA 0.031 61.344 61.300 0.022 0.000 1.387 49 I CB 0.514 38.525 38.000 0.018 0.000 1.404 49 I HN 0.141 nan 8.210 nan 0.000 0.528 50 V N 5.450 125.381 119.914 0.028 0.000 2.789 50 V HA 0.188 4.323 4.120 0.025 0.000 0.311 50 V C -0.121 175.991 176.094 0.031 0.000 1.073 50 V CA -0.922 61.395 62.300 0.029 0.000 0.921 50 V CB 2.147 33.990 31.823 0.033 0.000 1.009 50 V HN 0.625 nan 8.190 nan 0.000 0.426 51 D N 2.257 122.673 120.400 0.026 0.000 2.586 51 D HA -0.095 4.560 4.640 0.025 0.000 0.234 51 D C 0.986 177.306 176.300 0.033 0.000 1.132 51 D CA 0.627 54.643 54.000 0.026 0.000 0.860 51 D CB 1.112 41.926 40.800 0.022 0.000 1.159 51 D HN 0.769 nan 8.370 nan 0.000 0.490 52 D N 2.567 122.987 120.400 0.033 0.000 2.149 52 D HA -0.194 4.461 4.640 0.025 0.000 0.198 52 D C 0.999 177.324 176.300 0.041 0.000 0.990 52 D CA 1.255 55.279 54.000 0.040 0.000 0.839 52 D CB 0.245 41.062 40.800 0.029 0.000 0.948 52 D HN 0.389 nan 8.370 nan 0.000 0.460 53 D N -0.609 119.810 120.400 0.032 0.000 2.123 53 D HA -0.129 4.526 4.640 0.025 0.000 0.196 53 D C 2.244 178.565 176.300 0.036 0.000 0.992 53 D CA 0.686 54.705 54.000 0.031 0.000 0.833 53 D CB -0.282 40.532 40.800 0.023 0.000 0.954 53 D HN 0.174 nan 8.370 nan 0.000 0.455 54 V N 0.806 120.742 119.914 0.037 0.000 2.307 54 V HA -0.218 3.917 4.120 0.025 0.000 0.245 54 V C 2.503 178.628 176.094 0.052 0.000 1.045 54 V CA 1.929 64.254 62.300 0.042 0.000 1.024 54 V CB -0.796 31.050 31.823 0.038 0.000 0.651 54 V HN 0.219 nan 8.190 nan 0.000 0.449 55 T N -0.482 114.105 114.554 0.055 0.000 2.708 55 T HA -0.246 4.119 4.350 0.025 0.000 0.266 55 T C 1.955 176.697 174.700 0.070 0.000 1.037 55 T CA 1.818 63.954 62.100 0.060 0.000 1.146 55 T CB -0.212 68.699 68.868 0.072 0.000 0.865 55 T HN 0.415 nan 8.240 nan 0.000 0.435 56 K N 0.693 121.139 120.400 0.077 0.000 2.032 56 K HA -0.206 4.129 4.320 0.025 0.000 0.209 56 K C 2.397 179.054 176.600 0.095 0.000 1.048 56 K CA 1.689 58.036 56.287 0.100 0.000 0.927 56 K CB -0.092 32.456 32.500 0.079 0.000 0.712 56 K HN 0.135 nan 8.250 nan 0.000 0.441 57 E N 1.013 121.244 120.200 0.052 0.000 2.077 57 E HA -0.169 4.196 4.350 0.025 0.000 0.193 57 E C 1.627 178.210 176.600 -0.028 0.000 0.989 57 E CA 1.559 57.966 56.400 0.011 0.000 0.800 57 E CB -0.207 29.498 29.700 0.009 0.000 0.746 57 E HN 0.293 nan 8.360 nan 0.000 0.452 58 N N -0.283 118.437 118.700 0.033 0.000 2.104 58 N HA -0.176 4.579 4.740 0.025 0.000 0.190 58 N C 1.580 177.078 175.510 -0.018 0.000 1.024 58 N CA 1.273 54.364 53.050 0.068 0.000 0.853 58 N CB -0.590 37.975 38.487 0.129 0.000 1.008 58 N HN 0.248 nan 8.380 nan 0.000 0.424 59 F N 1.849 121.725 119.950 -0.124 0.000 2.146 59 F HA -0.100 4.441 4.527 0.024 0.000 0.298 59 F C 2.203 177.937 175.800 -0.111 0.000 1.096 59 F CA 1.223 59.129 58.000 -0.156 0.000 1.275 59 F CB -0.325 38.527 39.000 -0.247 0.000 1.008 59 F HN 0.000 nan 8.300 nan 0.000 0.480 60 D N 0.178 120.529 120.400 -0.082 0.000 2.123 60 D HA -0.197 4.458 4.640 0.025 0.000 0.196 60 D C 2.144 178.227 176.300 -0.362 0.000 0.992 60 D CA 1.053 54.953 54.000 -0.167 0.000 0.833 60 D CB -0.027 40.747 40.800 -0.044 0.000 0.954 60 D HN 0.207 nan 8.370 nan 0.000 0.455 61 R N -0.136 120.075 120.500 -0.482 0.000 2.115 61 R HA -0.029 4.326 4.340 0.025 0.000 0.230 61 R C 2.362 178.198 176.300 -0.774 0.000 1.111 61 R CA 0.920 56.564 56.100 -0.760 0.000 0.976 61 R CB -0.976 28.517 30.300 -1.346 0.000 0.870 61 R HN 0.275 nan 8.270 nan 0.000 0.445 62 T N 1.242 115.414 114.554 -0.635 0.000 2.737 62 T HA -0.061 4.304 4.350 0.025 0.000 0.265 62 T C 1.983 176.442 174.700 -0.402 0.000 1.038 62 T CA 1.385 63.278 62.100 -0.345 0.000 1.144 62 T CB -0.254 68.472 68.868 -0.237 0.000 0.866 62 T HN 0.314 nan 8.240 nan 0.000 0.434 63 A N 1.711 124.118 122.820 -0.688 0.000 1.892 63 A HA 0.024 4.359 4.320 0.025 0.000 0.218 63 A C 2.647 179.816 177.584 -0.692 0.000 1.188 63 A CA 2.070 53.636 52.037 -0.784 0.000 0.631 63 A CB -1.187 17.430 19.000 -0.638 0.000 0.822 63 A HN 0.526 nan 8.150 nan 0.000 0.447 64 A N -0.462 122.064 122.820 -0.490 0.000 1.930 64 A HA 0.213 4.548 4.320 0.025 0.000 0.217 64 A C 2.485 179.858 177.584 -0.351 0.000 1.175 64 A CA 1.964 53.758 52.037 -0.404 0.000 0.627 64 A CB -0.924 17.895 19.000 -0.301 0.000 0.815 64 A HN 1.073 nan 8.150 nan 0.000 0.443 65 A N -0.117 122.529 122.820 -0.289 0.000 1.930 65 A HA 0.201 4.536 4.320 0.025 0.000 0.217 65 A C 2.481 179.954 177.584 -0.184 0.000 1.175 65 A CA 1.916 53.851 52.037 -0.170 0.000 0.627 65 A CB -0.931 18.029 19.000 -0.067 0.000 0.815 65 A HN 0.985 nan 8.150 nan 0.000 0.443 66 A N -0.048 122.598 122.820 -0.290 0.000 1.877 66 A HA -0.164 4.171 4.320 0.025 0.000 0.216 66 A C 2.244 179.589 177.584 -0.399 0.000 1.186 66 A CA 1.498 53.324 52.037 -0.353 0.000 0.620 66 A CB -0.480 18.151 19.000 -0.615 0.000 0.822 66 A HN 0.540 nan 8.150 nan 0.000 0.443 67 R N -0.646 119.465 120.500 -0.648 0.000 2.096 67 R HA -0.163 4.192 4.340 0.025 0.000 0.235 67 R C 1.996 178.205 176.300 -0.152 0.000 1.127 67 R CA 1.541 57.197 56.100 -0.740 0.000 0.968 67 R CB -0.443 29.047 30.300 -1.351 0.000 0.861 67 R HN 0.684 nan 8.270 nan 0.000 0.440 68 D N 0.276 120.592 120.400 -0.140 0.000 2.084 68 D HA -0.131 4.523 4.640 0.025 0.000 0.194 68 D C 1.785 178.164 176.300 0.131 0.000 0.990 68 D CA 1.106 55.115 54.000 0.016 0.000 0.826 68 D CB 0.077 40.848 40.800 -0.048 0.000 0.971 68 D HN -0.070 nan 8.370 nan 0.000 0.453 69 V N 0.411 120.361 119.914 0.060 0.000 2.358 69 V HA -0.188 3.947 4.120 0.025 0.000 0.246 69 V C 2.575 178.739 176.094 0.117 0.000 1.047 69 V CA 1.339 63.685 62.300 0.076 0.000 1.035 69 V CB -0.408 31.434 31.823 0.032 0.000 0.658 69 V HN 0.307 nan 8.190 nan 0.000 0.452 70 I N -1.049 119.613 120.570 0.153 0.000 2.208 70 I HA -0.305 3.880 4.170 0.025 0.000 0.245 70 I C 2.376 178.613 176.117 0.200 0.000 1.097 70 I CA 1.950 63.372 61.300 0.204 0.000 1.363 70 I CB -0.378 37.851 38.000 0.381 0.000 1.051 70 I HN 0.491 nan 8.210 nan 0.000 0.413 71 W N 2.198 123.621 121.300 0.205 0.000 2.355 71 W HA -0.180 4.494 4.660 0.024 0.000 0.309 71 W C 2.665 179.256 176.519 0.120 0.000 1.206 71 W CA 1.522 59.016 57.345 0.249 0.000 1.284 71 W CB -0.262 29.432 29.460 0.390 0.000 1.145 71 W HN 0.097 nan 8.180 nan 0.000 0.502 72 R N 0.013 120.719 120.500 0.344 0.000 2.081 72 R HA -0.164 4.191 4.340 0.025 0.000 0.235 72 R C 2.359 178.668 176.300 0.015 0.000 1.131 72 R CA 1.583 57.798 56.100 0.192 0.000 0.960 72 R CB -0.924 29.473 30.300 0.162 0.000 0.856 72 R HN 0.255 nan 8.270 nan 0.000 0.436 73 L N 0.558 121.758 121.223 -0.039 0.000 2.131 73 L HA -0.182 4.173 4.340 0.025 0.000 0.210 73 L C 2.255 178.963 176.870 -0.269 0.000 1.092 73 L CA 1.143 55.917 54.840 -0.110 0.000 0.759 73 L CB -0.249 41.764 42.059 -0.076 0.000 0.903 73 L HN 0.198 nan 8.230 nan 0.000 0.435 74 L N -2.144 118.770 121.223 -0.514 0.000 2.162 74 L HA -0.060 4.294 4.340 0.025 0.000 0.205 74 L C 1.626 177.959 176.870 -0.896 0.000 1.086 74 L CA 0.873 55.138 54.840 -0.959 0.000 0.778 74 L CB -0.041 41.023 42.059 -1.657 0.000 0.928 74 L HN 0.174 nan 8.230 nan 0.000 0.446 75 F N -2.189 117.618 119.950 -0.238 0.000 2.752 75 F HA 0.132 4.673 4.527 0.024 0.000 0.310 75 F C 1.736 177.494 175.800 -0.070 0.000 1.097 75 F CA -0.531 57.349 58.000 -0.199 0.000 1.238 75 F CB -0.363 38.450 39.000 -0.313 0.000 1.061 75 F HN -0.124 nan 8.300 nan 0.000 0.591 76 D N 1.073 121.533 120.400 0.101 0.000 2.221 76 D HA -0.164 4.490 4.640 0.025 0.000 0.204 76 D C 0.901 177.235 176.300 0.056 0.000 0.982 76 D CA 1.370 55.426 54.000 0.093 0.000 0.857 76 D CB -0.148 40.694 40.800 0.071 0.000 0.934 76 D HN 0.381 nan 8.370 nan 0.000 0.475 77 E N -2.271 117.945 120.200 0.026 0.000 3.496 77 E HA -0.243 4.122 4.350 0.025 0.000 0.300 77 E C 0.035 176.641 176.600 0.010 0.000 0.877 77 E CA 0.498 56.907 56.400 0.014 0.000 1.050 77 E CB -1.667 28.047 29.700 0.024 0.000 1.532 77 E HN 0.331 nan 8.360 nan 0.000 0.447 78 A N 0.608 123.434 122.820 0.010 0.000 2.286 78 A HA 0.706 5.040 4.320 0.025 0.000 0.286 78 A C 1.197 178.779 177.584 -0.003 0.000 1.097 78 A CA 0.592 52.634 52.037 0.008 0.000 0.821 78 A CB 0.742 19.751 19.000 0.014 0.000 1.076 78 A HN 0.750 nan 8.150 nan 0.000 0.490 79 G N -0.139 108.661 108.800 -0.000 0.000 2.569 79 G HA2 0.123 4.098 3.960 0.025 0.000 0.259 79 G HA3 0.123 4.098 3.960 0.025 0.000 0.259 79 G C 0.261 175.156 174.900 -0.008 0.000 1.263 79 G CA 0.752 45.849 45.100 -0.004 0.000 0.928 79 G HN 2.465 nan 8.290 nan 0.000 0.572 80 T N -3.435 111.113 114.554 -0.011 0.000 2.887 80 T HA 0.719 5.084 4.350 0.025 0.000 0.288 80 T C 1.525 176.211 174.700 -0.024 0.000 1.021 80 T CA 0.764 62.856 62.100 -0.013 0.000 1.000 80 T CB 1.684 70.549 68.868 -0.005 0.000 1.034 80 T HN 1.978 nan 8.240 nan 0.000 0.467 81 S N 1.932 117.614 115.700 -0.030 0.000 2.368 81 S HA -0.222 4.263 4.470 0.025 0.000 0.225 81 S C 1.859 176.444 174.600 -0.026 0.000 1.030 81 S CA 0.952 59.123 58.200 -0.047 0.000 0.999 81 S CB -0.776 62.394 63.200 -0.050 0.000 0.844 81 S HN 0.729 nan 8.310 nan 0.000 0.459 82 Q N 1.870 121.666 119.800 -0.007 0.000 2.047 82 Q HA -0.107 4.248 4.340 0.025 0.000 0.211 82 Q C 2.623 178.628 176.000 0.008 0.000 1.005 82 Q CA 2.433 58.240 55.803 0.006 0.000 0.866 82 Q CB -0.923 27.820 28.738 0.008 0.000 0.938 82 Q HN 0.634 nan 8.270 nan 0.000 0.414 83 S N 0.109 115.810 115.700 0.002 0.000 2.345 83 S HA -0.046 4.439 4.470 0.025 0.000 0.219 83 S C 1.572 176.171 174.600 -0.002 0.000 1.031 83 S CA 1.072 59.275 58.200 0.004 0.000 0.984 83 S CB -0.234 62.968 63.200 0.003 0.000 0.874 83 S HN 0.363 nan 8.310 nan 0.000 0.451 84 N N 1.138 119.824 118.700 -0.022 0.000 2.270 84 N HA -0.005 4.750 4.740 0.025 0.000 0.181 84 N C 1.711 177.180 175.510 -0.067 0.000 1.016 84 N CA 1.128 54.153 53.050 -0.043 0.000 0.870 84 N CB -0.828 37.622 38.487 -0.062 0.000 0.979 84 N HN 0.310 nan 8.380 nan 0.000 0.431 85 T N 0.779 115.288 114.554 -0.076 0.000 2.777 85 T HA -0.132 4.233 4.350 0.025 0.000 0.266 85 T C 1.768 176.497 174.700 0.049 0.000 1.040 85 T CA 1.226 63.278 62.100 -0.080 0.000 1.141 85 T CB -0.113 68.722 68.868 -0.055 0.000 0.868 85 T HN 0.221 nan 8.240 nan 0.000 0.444 86 E N 1.584 121.816 120.200 0.053 0.000 2.077 86 E HA -0.100 4.265 4.350 0.025 0.000 0.193 86 E C 2.098 178.742 176.600 0.074 0.000 0.989 86 E CA 1.475 57.921 56.400 0.075 0.000 0.800 86 E CB -0.150 29.582 29.700 0.053 0.000 0.746 86 E HN 0.381 nan 8.360 nan 0.000 0.452 87 K N -0.207 120.221 120.400 0.047 0.000 2.063 87 K HA -0.119 4.216 4.320 0.025 0.000 0.208 87 K C 2.158 178.798 176.600 0.066 0.000 1.048 87 K CA 1.307 57.623 56.287 0.049 0.000 0.928 87 K CB -0.275 32.242 32.500 0.029 0.000 0.713 87 K HN 0.208 nan 8.250 nan 0.000 0.442 88 A N 0.771 123.624 122.820 0.055 0.000 1.902 88 A HA -0.194 4.141 4.320 0.025 0.000 0.217 88 A C 2.214 179.918 177.584 0.200 0.000 1.181 88 A CA 2.040 54.130 52.037 0.088 0.000 0.623 88 A CB -0.745 18.238 19.000 -0.029 0.000 0.818 88 A HN 0.295 nan 8.150 nan 0.000 0.443 89 S N -0.658 115.189 115.700 0.245 0.000 2.353 89 S HA -0.262 4.223 4.470 0.025 0.000 0.222 89 S C 2.193 176.893 174.600 0.166 0.000 1.035 89 S CA 1.873 60.226 58.200 0.255 0.000 1.025 89 S CB -0.424 62.911 63.200 0.225 0.000 0.902 89 S HN 0.676 nan 8.310 nan 0.000 0.440 90 Q N -0.142 119.734 119.800 0.127 0.000 2.050 90 Q HA -0.104 4.250 4.340 0.025 0.000 0.202 90 Q C 2.263 178.323 176.000 0.100 0.000 0.980 90 Q CA 1.546 57.410 55.803 0.101 0.000 0.840 90 Q CB -0.361 28.427 28.738 0.084 0.000 0.898 90 Q HN 0.492 nan 8.270 nan 0.000 0.424 91 L N 0.669 121.948 121.223 0.093 0.000 2.046 91 L HA -0.157 4.198 4.340 0.025 0.000 0.208 91 L C 2.077 179.001 176.870 0.091 0.000 1.077 91 L CA 1.356 56.222 54.840 0.042 0.000 0.747 91 L CB -0.665 41.408 42.059 0.024 0.000 0.896 91 L HN 0.202 nan 8.230 nan 0.000 0.432 92 L N -0.141 121.208 121.223 0.210 0.000 2.012 92 L HA -0.232 4.123 4.340 0.025 0.000 0.210 92 L C 2.506 179.532 176.870 0.260 0.000 1.073 92 L CA 2.184 57.231 54.840 0.345 0.000 0.748 92 L CB -0.796 41.506 42.059 0.405 0.000 0.891 92 L HN 0.519 nan 8.230 nan 0.000 0.431 93 E N -0.792 119.512 120.200 0.173 0.000 2.038 93 E HA -0.312 4.053 4.350 0.025 0.000 0.195 93 E C 2.111 178.765 176.600 0.090 0.000 1.000 93 E CA 1.494 57.962 56.400 0.113 0.000 0.803 93 E CB -0.120 29.635 29.700 0.092 0.000 0.750 93 E HN 0.553 nan 8.360 nan 0.000 0.448 94 E N -0.460 119.800 120.200 0.100 0.000 2.058 94 E HA -0.240 4.125 4.350 0.025 0.000 0.194 94 E C 1.895 178.593 176.600 0.163 0.000 0.997 94 E CA 1.555 58.036 56.400 0.136 0.000 0.801 94 E CB -0.538 29.257 29.700 0.158 0.000 0.746 94 E HN 0.459 nan 8.360 nan 0.000 0.450 95 Y N 1.281 121.505 120.300 -0.126 0.000 2.145 95 Y HA -0.167 4.398 4.550 0.026 0.000 0.286 95 Y C 2.342 178.333 175.900 0.152 0.000 1.145 95 Y CA 2.334 60.379 58.100 -0.092 0.000 1.148 95 Y CB -0.641 37.662 38.460 -0.261 0.000 0.981 95 Y HN -0.005 nan 8.280 nan 0.000 0.507 96 R N 0.056 120.370 120.500 -0.310 0.000 2.103 96 R HA -0.149 4.205 4.340 0.025 0.000 0.242 96 R C 2.470 178.590 176.300 -0.301 0.000 1.142 96 R CA 1.644 57.372 56.100 -0.621 0.000 0.960 96 R CB -0.971 29.068 30.300 -0.436 0.000 0.858 96 R HN 0.566 nan 8.270 nan 0.000 0.439 97 G N 0.373 109.126 108.800 -0.078 0.000 2.442 97 G HA2 -0.256 3.719 3.960 0.025 0.000 0.219 97 G HA3 -0.256 3.719 3.960 0.025 0.000 0.219 97 G C 0.908 175.843 174.900 0.059 0.000 1.141 97 G CA 1.054 46.152 45.100 -0.003 0.000 0.763 97 G HN 0.352 nan 8.290 nan 0.000 0.554 98 D N 0.871 121.393 120.400 0.204 0.000 2.123 98 D HA 0.030 4.684 4.640 0.025 0.000 0.200 98 D C 2.861 179.317 176.300 0.261 0.000 0.976 98 D CA 1.062 55.278 54.000 0.360 0.000 0.831 98 D CB -0.449 40.812 40.800 0.768 0.000 0.974 98 D HN 0.278 nan 8.370 nan 0.000 0.469 99 A N 0.629 123.585 122.820 0.225 0.000 1.940 99 A HA -0.208 4.127 4.320 0.025 0.000 0.219 99 A C 2.486 180.093 177.584 0.039 0.000 1.176 99 A CA 1.269 53.402 52.037 0.160 0.000 0.631 99 A CB -1.002 17.935 19.000 -0.105 0.000 0.814 99 A HN 0.341 nan 8.150 nan 0.000 0.446 100 C N -2.357 116.923 119.300 -0.034 0.000 2.410 100 C HA -0.069 4.405 4.460 0.025 0.000 0.281 100 C C 2.321 177.326 174.990 0.026 0.000 1.318 100 C CA 1.131 60.154 59.018 0.008 0.000 1.776 100 C CB -1.598 26.126 27.740 -0.026 0.000 1.942 100 C HN 0.698 nan 8.230 nan 0.000 0.508 101 F N -0.948 118.878 119.950 -0.207 0.000 2.343 101 F HA 0.150 4.691 4.527 0.024 0.000 0.286 101 F C 2.025 177.571 175.800 -0.423 0.000 1.057 101 F CA 1.053 58.834 58.000 -0.364 0.000 1.365 101 F CB -0.355 38.302 39.000 -0.571 0.000 1.114 101 F HN 0.199 nan 8.300 nan 0.000 0.545 102 Y N -1.057 119.126 120.300 -0.195 0.000 2.301 102 Y HA 0.120 4.685 4.550 0.025 0.000 0.295 102 Y C 0.191 175.954 175.900 -0.228 0.000 1.119 102 Y CA 0.650 58.514 58.100 -0.393 0.000 1.162 102 Y CB 0.380 38.272 38.460 -0.947 0.000 1.046 102 Y HN -0.145 nan 8.280 nan 0.000 0.538 103 D N -1.966 118.481 120.400 0.079 0.000 3.117 103 D HA 0.160 4.815 4.640 0.025 0.000 0.241 103 D C -2.530 173.932 176.300 0.271 0.000 1.385 103 D CA -1.154 52.976 54.000 0.217 0.000 0.855 103 D CB 0.743 41.793 40.800 0.417 0.000 1.498 103 D HN -0.082 nan 8.370 nan 0.000 0.584 104 P HA -0.031 nan 4.420 nan 0.000 0.220 104 P C 1.480 178.981 177.300 0.335 0.000 1.152 104 P CA 0.796 64.069 63.100 0.287 0.000 0.812 104 P CB 0.459 32.397 31.700 0.397 0.000 0.792 105 T N 0.498 115.211 114.554 0.266 0.000 2.635 105 T HA -0.105 4.259 4.350 0.025 0.000 0.267 105 T C -0.647 174.209 174.700 0.259 0.000 1.040 105 T CA 2.409 64.654 62.100 0.241 0.000 1.156 105 T CB -1.975 66.991 68.868 0.162 0.000 0.863 105 T HN 0.224 nan 8.240 nan 0.000 0.430 106 P HA -0.066 nan 4.420 nan 0.000 0.216 106 P C 1.123 178.642 177.300 0.365 0.000 1.153 106 P CA 1.014 64.275 63.100 0.268 0.000 0.848 106 P CB -0.156 31.691 31.700 0.246 0.000 0.787 107 Y N 0.944 121.432 120.300 0.313 0.000 2.145 107 Y HA -0.215 4.349 4.550 0.023 0.000 0.286 107 Y C 1.999 178.093 175.900 0.323 0.000 1.145 107 Y CA 1.638 59.953 58.100 0.358 0.000 1.148 107 Y CB -0.765 37.800 38.460 0.174 0.000 0.981 107 Y HN -0.138 nan 8.280 nan 0.000 0.507 108 N N 0.605 119.559 118.700 0.422 0.000 2.149 108 N HA -0.180 4.575 4.740 0.025 0.000 0.188 108 N C 1.566 177.180 175.510 0.173 0.000 1.019 108 N CA 1.922 55.128 53.050 0.261 0.000 0.857 108 N CB -0.316 38.323 38.487 0.254 0.000 0.997 108 N HN 0.589 nan 8.380 nan 0.000 0.426 109 E N -1.106 119.220 120.200 0.210 0.000 2.112 109 E HA -0.129 4.236 4.350 0.025 0.000 0.190 109 E C 1.604 178.323 176.600 0.199 0.000 0.979 109 E CA 0.490 56.998 56.400 0.180 0.000 0.814 109 E CB -0.155 29.650 29.700 0.175 0.000 0.762 109 E HN 0.457 nan 8.360 nan 0.000 0.460 110 W N 1.164 122.489 121.300 0.041 0.000 2.418 110 W HA -0.074 4.601 4.660 0.025 0.000 0.292 110 W C 1.859 178.412 176.519 0.057 0.000 1.213 110 W CA 0.548 57.920 57.345 0.044 0.000 1.283 110 W CB -0.079 29.408 29.460 0.045 0.000 1.119 110 W HN -0.018 nan 8.180 nan 0.000 0.542 111 I N 0.249 120.744 120.570 -0.126 0.000 2.493 111 I HA -0.220 3.965 4.170 0.025 0.000 0.254 111 I C 2.056 178.174 176.117 0.003 0.000 1.160 111 I CA 1.337 62.458 61.300 -0.298 0.000 1.445 111 I CB -0.634 37.169 38.000 -0.328 0.000 1.086 111 I HN -0.096 nan 8.210 nan 0.000 0.433 112 V N 0.349 120.320 119.914 0.094 0.000 2.307 112 V HA -0.284 3.850 4.120 0.025 0.000 0.245 112 V C 2.436 178.514 176.094 -0.027 0.000 1.045 112 V CA 1.917 64.303 62.300 0.143 0.000 1.024 112 V CB -0.720 31.177 31.823 0.123 0.000 0.651 112 V HN 0.376 nan 8.190 nan 0.000 0.449 113 K N -0.218 120.154 120.400 -0.047 0.000 2.057 113 K HA -0.174 4.161 4.320 0.025 0.000 0.207 113 K C 2.071 178.670 176.600 -0.003 0.000 1.049 113 K CA 1.392 57.668 56.287 -0.018 0.000 0.931 113 K CB -0.403 32.113 32.500 0.027 0.000 0.714 113 K HN 0.266 nan 8.250 nan 0.000 0.440 114 L N 1.675 122.799 121.223 -0.165 0.000 2.017 114 L HA -0.183 4.172 4.340 0.025 0.000 0.208 114 L C 2.456 179.246 176.870 -0.132 0.000 1.073 114 L CA 1.642 56.356 54.840 -0.211 0.000 0.745 114 L CB -0.369 41.352 42.059 -0.563 0.000 0.894 114 L HN 0.077 nan 8.230 nan 0.000 0.432 115 R N -0.542 119.892 120.500 -0.110 0.000 2.083 115 R HA -0.210 4.144 4.340 0.025 0.000 0.237 115 R C 1.844 177.919 176.300 -0.374 0.000 1.137 115 R CA 2.167 58.125 56.100 -0.236 0.000 0.951 115 R CB -0.535 29.488 30.300 -0.462 0.000 0.851 115 R HN 0.428 nan 8.270 nan 0.000 0.434 116 D N 0.126 120.334 120.400 -0.319 0.000 2.144 116 D HA -0.159 4.496 4.640 0.025 0.000 0.199 116 D C 1.773 177.910 176.300 -0.271 0.000 0.984 116 D CA 1.207 55.018 54.000 -0.315 0.000 0.834 116 D CB -0.158 40.508 40.800 -0.223 0.000 0.955 116 D HN 0.325 nan 8.370 nan 0.000 0.465 117 E N 0.223 120.264 120.200 -0.264 0.000 2.107 117 E HA -0.074 4.291 4.350 0.025 0.000 0.191 117 E C 2.017 178.417 176.600 -0.334 0.000 0.982 117 E CA 0.337 56.484 56.400 -0.422 0.000 0.809 117 E CB -0.121 29.078 29.700 -0.835 0.000 0.756 117 E HN -0.008 nan 8.360 nan 0.000 0.459 118 V N 0.653 120.486 119.914 -0.134 0.000 2.332 118 V HA -0.269 3.866 4.120 0.025 0.000 0.248 118 V C 2.330 178.369 176.094 -0.091 0.000 1.055 118 V CA 1.752 64.069 62.300 0.028 0.000 1.038 118 V CB -0.425 31.489 31.823 0.152 0.000 0.651 118 V HN 0.323 nan 8.190 nan 0.000 0.450 119 L N -0.394 120.677 121.223 -0.253 0.000 2.072 119 L HA -0.133 4.222 4.340 0.025 0.000 0.205 119 L C 2.585 179.339 176.870 -0.194 0.000 1.079 119 L CA 1.618 56.284 54.840 -0.290 0.000 0.752 119 L CB -0.707 41.071 42.059 -0.468 0.000 0.906 119 L HN 0.297 nan 8.230 nan 0.000 0.436 120 K N 1.142 121.424 120.400 -0.197 0.000 2.063 120 K HA -0.190 4.144 4.320 0.025 0.000 0.208 120 K C 1.741 178.269 176.600 -0.120 0.000 1.048 120 K CA 1.463 57.657 56.287 -0.155 0.000 0.928 120 K CB 0.087 32.483 32.500 -0.173 0.000 0.713 120 K HN 0.256 nan 8.250 nan 0.000 0.442 121 K N 0.593 120.921 120.400 -0.119 0.000 2.444 121 K HA 0.002 4.336 4.320 0.025 0.000 0.193 121 K C -0.425 176.158 176.600 -0.027 0.000 1.024 121 K CA 0.227 56.474 56.287 -0.066 0.000 1.077 121 K CB 0.289 32.763 32.500 -0.044 0.000 0.833 121 K HN 0.230 nan 8.250 nan 0.000 0.517 122 E N 0.809 120.986 120.200 -0.039 0.000 2.389 122 E HA -0.191 4.174 4.350 0.025 0.000 0.243 122 E C -0.747 175.871 176.600 0.030 0.000 1.154 122 E CA 0.143 56.535 56.400 -0.014 0.000 0.723 122 E CB -1.568 28.124 29.700 -0.014 0.000 1.261 122 E HN 0.342 nan 8.360 nan 0.000 0.390 123 L N 1.281 122.539 121.223 0.058 0.000 2.480 123 L HA 0.131 4.486 4.340 0.025 0.000 0.243 123 L C 1.681 178.671 176.870 0.200 0.000 1.315 123 L CA -0.193 54.714 54.840 0.112 0.000 1.231 123 L CB -0.111 42.006 42.059 0.097 0.000 1.444 123 L HN 0.269 nan 8.230 nan 0.000 0.409 124 L N -0.430 120.891 121.223 0.163 0.000 2.217 124 L HA -0.101 4.254 4.340 0.025 0.000 0.211 124 L C 1.801 178.806 176.870 0.225 0.000 1.107 124 L CA 0.656 55.628 54.840 0.221 0.000 0.783 124 L CB -0.164 41.987 42.059 0.154 0.000 0.919 124 L HN 0.505 nan 8.230 nan 0.000 0.442 125 D N 0.214 120.716 120.400 0.169 0.000 2.097 125 D HA -0.221 4.434 4.640 0.025 0.000 0.195 125 D C 1.913 178.310 176.300 0.161 0.000 0.989 125 D CA 1.248 55.327 54.000 0.132 0.000 0.827 125 D CB -0.238 40.626 40.800 0.106 0.000 0.966 125 D HN 0.176 nan 8.370 nan 0.000 0.456 126 F N 0.810 120.806 119.950 0.077 0.000 2.161 126 F HA -0.173 4.370 4.527 0.027 0.000 0.300 126 F C 2.284 178.174 175.800 0.149 0.000 1.089 126 F CA 1.432 59.480 58.000 0.081 0.000 1.282 126 F CB -0.211 38.818 39.000 0.050 0.000 1.010 126 F HN 0.108 nan 8.300 nan 0.000 0.485 127 W N 1.566 122.903 121.300 0.061 0.000 2.354 127 W HA -0.224 4.448 4.660 0.020 0.000 0.315 127 W C 2.245 178.731 176.519 -0.054 0.000 1.206 127 W CA 1.744 59.076 57.345 -0.021 0.000 1.290 127 W CB -0.488 28.984 29.460 0.020 0.000 1.152 127 W HN -0.028 nan 8.180 nan 0.000 0.489 128 R N -0.032 120.382 120.500 -0.144 0.000 2.066 128 R HA -0.136 4.219 4.340 0.025 0.000 0.232 128 R C 1.760 177.923 176.300 -0.227 0.000 1.131 128 R CA 1.849 57.792 56.100 -0.262 0.000 0.955 128 R CB -0.519 29.731 30.300 -0.083 0.000 0.851 128 R HN 0.118 nan 8.270 nan 0.000 0.432 129 D N -0.459 119.853 120.400 -0.147 0.000 2.240 129 D HA -0.029 4.625 4.640 0.025 0.000 0.206 129 D C 1.821 178.018 176.300 -0.171 0.000 0.963 129 D CA 0.788 54.716 54.000 -0.121 0.000 0.863 129 D CB 0.292 41.063 40.800 -0.049 0.000 0.973 129 D HN 0.027 nan 8.370 nan 0.000 0.501 130 V N 0.535 120.270 119.914 -0.298 0.000 2.635 130 V HA 0.025 4.159 4.120 0.025 0.000 0.233 130 V C 2.536 178.430 176.094 -0.334 0.000 1.097 130 V CA 0.220 62.290 62.300 -0.384 0.000 1.134 130 V CB -0.417 30.962 31.823 -0.741 0.000 0.841 130 V HN 0.029 nan 8.190 nan 0.000 0.496 131 L N 0.103 121.070 121.223 -0.428 0.000 2.046 131 L HA -0.132 4.223 4.340 0.025 0.000 0.208 131 L C 2.394 179.228 176.870 -0.061 0.000 1.077 131 L CA 1.216 55.967 54.840 -0.148 0.000 0.747 131 L CB -0.611 41.483 42.059 0.059 0.000 0.896 131 L HN 0.218 nan 8.230 nan 0.000 0.432 132 V N -0.284 119.428 119.914 -0.337 0.000 2.256 132 V HA -0.223 3.912 4.120 0.025 0.000 0.240 132 V C 2.488 178.468 176.094 -0.191 0.000 1.036 132 V CA 1.581 63.716 62.300 -0.275 0.000 1.008 132 V CB -0.423 31.033 31.823 -0.611 0.000 0.648 132 V HN 0.362 nan 8.190 nan 0.000 0.453 133 K N 0.314 120.592 120.400 -0.203 0.000 2.057 133 K HA -0.177 4.158 4.320 0.025 0.000 0.207 133 K C 1.916 178.467 176.600 -0.082 0.000 1.049 133 K CA 1.514 57.716 56.287 -0.141 0.000 0.931 133 K CB -0.072 32.355 32.500 -0.122 0.000 0.714 133 K HN 0.335 nan 8.250 nan 0.000 0.440 134 K N 0.734 121.098 120.400 -0.059 0.000 2.487 134 K HA 0.015 4.350 4.320 0.025 0.000 0.192 134 K C -0.414 176.215 176.600 0.048 0.000 1.027 134 K CA 0.136 56.417 56.287 -0.009 0.000 1.054 134 K CB 0.284 32.777 32.500 -0.011 0.000 0.824 134 K HN 0.209 nan 8.250 nan 0.000 0.510 135 Q N 0.433 120.278 119.800 0.074 0.000 2.453 135 Q HA -0.185 4.170 4.340 0.025 0.000 0.330 135 Q C -0.185 175.981 176.000 0.278 0.000 1.417 135 Q CA 0.260 56.185 55.803 0.203 0.000 0.902 135 Q CB -1.790 27.056 28.738 0.181 0.000 1.154 135 Q HN 0.404 nan 8.270 nan 0.000 0.395 136 L N -0.585 120.796 121.223 0.264 0.000 2.728 136 L HA 0.248 4.603 4.340 0.025 0.000 0.235 136 L C 1.387 178.390 176.870 0.220 0.000 1.197 136 L CA -0.008 54.970 54.840 0.230 0.000 0.992 136 L CB 0.027 42.206 42.059 0.201 0.000 1.263 136 L HN 0.390 nan 8.230 nan 0.000 0.484 137 G N 0.425 109.277 108.800 0.087 0.000 2.504 137 G HA2 0.278 4.253 3.960 0.025 0.000 0.257 137 G HA3 0.278 4.253 3.960 0.025 0.000 0.257 137 G C -2.496 172.251 174.900 -0.255 0.000 1.451 137 G CA -1.006 43.704 45.100 -0.650 0.000 1.059 137 G HN -0.025 nan 8.290 nan 0.000 0.550 138 P HA 0.134 nan 4.420 nan 0.000 0.265 138 P C -0.025 177.284 177.300 0.016 0.000 1.187 138 P CA -0.230 62.812 63.100 -0.097 0.000 0.766 138 P CB 0.269 31.871 31.700 -0.163 0.000 0.820 139 C N 4.646 123.955 119.300 0.015 0.000 2.662 139 C HA 0.413 4.887 4.460 0.025 0.000 0.420 139 C C 0.585 175.277 174.990 -0.497 0.000 1.314 139 C CA 0.070 59.028 59.018 -0.099 0.000 1.963 139 C CB -1.245 26.488 27.740 -0.012 0.000 2.686 139 C HN 0.728 nan 8.230 nan 0.000 0.609 140 W N 0.536 121.324 121.300 -0.853 0.000 2.894 140 W HA 0.373 5.050 4.660 0.027 0.000 0.424 140 W C 0.761 176.975 176.519 -0.508 0.000 1.072 140 W CA -0.141 56.529 57.345 -1.125 0.000 1.194 140 W CB -0.140 28.942 29.460 -0.631 0.000 1.471 140 W HN 0.540 nan 8.180 nan 0.000 0.608 141 S N 0.344 115.823 115.700 -0.367 0.000 2.507 141 S HA -0.155 4.330 4.470 0.025 0.000 0.235 141 S C 1.684 175.831 174.600 -0.754 0.000 0.988 141 S CA 1.216 59.194 58.200 -0.370 0.000 0.944 141 S CB -0.339 62.782 63.200 -0.131 0.000 0.762 141 S HN 0.513 nan 8.310 nan 0.000 0.526 142 R N 1.966 121.526 120.500 -1.566 0.000 2.092 142 R HA -0.121 4.233 4.340 0.025 0.000 0.231 142 R C 0.642 176.557 176.300 -0.642 0.000 1.119 142 R CA 1.948 57.313 56.100 -1.225 0.000 0.970 142 R CB -0.159 29.184 30.300 -1.595 0.000 0.864 142 R HN 0.704 nan 8.270 nan 0.000 0.440 143 D N -2.140 117.920 120.400 -0.567 0.000 2.520 143 D HA 0.092 4.747 4.640 0.025 0.000 0.223 143 D C -0.380 175.830 176.300 -0.149 0.000 1.186 143 D CA -0.364 53.468 54.000 -0.279 0.000 0.821 143 D CB 0.761 41.436 40.800 -0.208 0.000 1.072 143 D HN -0.023 nan 8.370 nan 0.000 0.518 144 S N 0.395 116.030 115.700 -0.108 0.000 2.575 144 S HA 0.305 4.790 4.470 0.025 0.000 0.278 144 S C -0.448 174.203 174.600 0.086 0.000 1.139 144 S CA -0.637 57.599 58.200 0.060 0.000 0.954 144 S CB 1.381 64.733 63.200 0.252 0.000 1.054 144 S HN 0.093 nan 8.310 nan 0.000 0.483 145 D N 4.006 124.421 120.400 0.024 0.000 2.363 145 D HA -0.008 4.647 4.640 0.025 0.000 0.226 145 D C 1.159 177.424 176.300 -0.058 0.000 1.020 145 D CA 0.358 54.347 54.000 -0.018 0.000 0.892 145 D CB -0.179 40.597 40.800 -0.039 0.000 0.900 145 D HN 0.499 nan 8.370 nan 0.000 0.531 146 L N -1.195 119.993 121.223 -0.059 0.000 2.591 146 L HA 0.213 4.568 4.340 0.025 0.000 0.228 146 L C -0.107 176.476 176.870 -0.478 0.000 1.133 146 L CA 0.236 54.904 54.840 -0.287 0.000 0.880 146 L CB -0.096 41.729 42.059 -0.391 0.000 1.033 146 L HN -0.116 nan 8.230 nan 0.000 0.450 147 F N -1.255 118.669 119.950 -0.043 0.000 2.620 147 F HA 0.480 5.023 4.527 0.027 0.000 0.320 147 F C -0.220 175.558 175.800 -0.037 0.000 1.069 147 F CA -1.313 56.678 58.000 -0.015 0.000 0.953 147 F CB 1.503 40.516 39.000 0.021 0.000 1.322 147 F HN -0.133 nan 8.300 nan 0.000 0.479 148 D N -2.229 118.285 120.400 0.190 0.000 2.744 148 D HA 0.263 4.918 4.640 0.025 0.000 0.304 148 D C 0.234 176.595 176.300 0.101 0.000 1.179 148 D CA -0.387 53.665 54.000 0.087 0.000 1.024 148 D CB 0.663 41.489 40.800 0.043 0.000 1.453 148 D HN 0.330 nan 8.370 nan 0.000 0.529 149 S N -1.291 114.444 115.700 0.059 0.000 2.474 149 S HA -0.109 4.376 4.470 0.025 0.000 0.235 149 S C 0.613 175.268 174.600 0.091 0.000 0.997 149 S CA 0.810 59.052 58.200 0.071 0.000 0.949 149 S CB -0.396 62.827 63.200 0.038 0.000 0.766 149 S HN 0.447 nan 8.310 nan 0.000 0.517 150 D N 1.672 122.122 120.400 0.084 0.000 2.348 150 D HA 0.133 4.788 4.640 0.025 0.000 0.211 150 D C -0.166 176.196 176.300 0.103 0.000 0.998 150 D CA 0.300 54.348 54.000 0.079 0.000 0.873 150 D CB -0.187 40.647 40.800 0.056 0.000 0.925 150 D HN 0.429 nan 8.370 nan 0.000 0.524 151 D N 0.768 121.256 120.400 0.145 0.000 2.362 151 D HA 0.062 4.717 4.640 0.025 0.000 0.242 151 D C 0.242 176.645 176.300 0.172 0.000 1.132 151 D CA 0.409 54.521 54.000 0.187 0.000 0.907 151 D CB 0.860 41.847 40.800 0.311 0.000 1.195 151 D HN -0.185 nan 8.370 nan 0.000 0.429 152 T N 3.513 118.153 114.554 0.144 0.000 2.752 152 T HA 0.240 4.605 4.350 0.025 0.000 0.295 152 T C -1.940 172.789 174.700 0.048 0.000 0.923 152 T CA -1.035 61.122 62.100 0.094 0.000 1.112 152 T CB 0.636 69.551 68.868 0.078 0.000 0.884 152 T HN 0.195 nan 8.240 nan 0.000 0.525 153 P HA 0.206 nan 4.420 nan 0.000 0.271 153 P C -2.534 174.596 177.300 -0.283 0.000 1.218 153 P CA -1.668 61.213 63.100 -0.366 0.000 0.780 153 P CB 0.118 31.505 31.700 -0.522 0.000 0.901 154 P HA 0.138 nan 4.420 nan 0.000 0.218 154 P C 0.787 178.213 177.300 0.210 0.000 1.793 154 P CA -0.276 62.785 63.100 -0.065 0.000 0.941 154 P CB -0.105 31.514 31.700 -0.135 0.000 1.919 155 L N 0.951 122.273 121.223 0.166 0.000 2.093 155 L HA -0.088 4.267 4.340 0.025 0.000 0.208 155 L C 2.103 179.094 176.870 0.202 0.000 1.085 155 L CA 1.848 56.795 54.840 0.178 0.000 0.755 155 L CB -0.370 41.741 42.059 0.086 0.000 0.904 155 L HN -0.027 nan 8.230 nan 0.000 0.435 156 E N -1.092 119.208 120.200 0.168 0.000 2.358 156 E HA -0.173 4.192 4.350 0.025 0.000 0.195 156 E C 1.939 178.673 176.600 0.223 0.000 1.010 156 E CA 0.517 56.999 56.400 0.137 0.000 0.856 156 E CB -0.261 29.489 29.700 0.083 0.000 0.795 156 E HN 0.526 nan 8.360 nan 0.000 0.504 157 F N 0.622 120.638 119.950 0.109 0.000 2.120 157 F HA -0.286 4.252 4.527 0.019 0.000 0.300 157 F C 1.592 177.516 175.800 0.206 0.000 1.095 157 F CA 1.575 59.603 58.000 0.047 0.000 1.249 157 F CB -0.209 38.673 39.000 -0.197 0.000 0.995 157 F HN -0.008 nan 8.300 nan 0.000 0.480 158 Y N -0.291 120.214 120.300 0.342 0.000 2.523 158 Y HA 0.353 4.916 4.550 0.022 0.000 0.279 158 Y C 1.643 177.699 175.900 0.261 0.000 1.139 158 Y CA 0.174 58.441 58.100 0.278 0.000 1.296 158 Y CB -0.424 38.062 38.460 0.044 0.000 1.045 158 Y HN 0.073 nan 8.280 nan 0.000 0.538 159 A N 0.482 123.438 122.820 0.227 0.000 3.077 159 A HA 0.299 4.634 4.320 0.025 0.000 0.255 159 A C -0.958 176.437 177.584 -0.315 0.000 1.728 159 A CA 0.195 52.216 52.037 -0.026 0.000 1.383 159 A CB -1.340 17.587 19.000 -0.123 0.000 1.097 159 A HN 0.429 nan 8.150 nan 0.000 0.634 160 H N -0.764 118.421 119.070 0.191 0.000 2.894 160 H HA 0.554 5.127 4.556 0.029 0.000 0.367 160 H C 0.405 175.849 175.328 0.193 0.000 1.144 160 H CA -0.076 56.000 56.048 0.046 0.000 1.180 160 H CB 1.780 31.380 29.762 -0.269 0.000 1.758 160 H HN 0.858 nan 8.280 nan 0.000 0.541 161 A N 1.738 124.649 122.820 0.152 0.000 2.846 161 A HA -0.003 4.332 4.320 0.025 0.000 0.287 161 A C 1.722 179.410 177.584 0.174 0.000 1.469 161 A CA 1.505 53.630 52.037 0.147 0.000 0.757 161 A CB -2.188 16.905 19.000 0.154 0.000 1.033 161 A HN 2.021 nan 8.150 nan 0.000 0.516 162 G N -3.365 105.499 108.800 0.107 0.000 2.168 162 G HA2 -0.217 3.757 3.960 0.025 0.000 0.263 162 G HA3 -0.217 3.757 3.960 0.025 0.000 0.263 162 G C 0.660 175.602 174.900 0.070 0.000 0.977 162 G CA 0.811 45.952 45.100 0.068 0.000 0.659 162 G HN 1.780 nan 8.290 nan 0.000 0.533 163 C N 0.637 120.018 119.300 0.135 0.000 2.335 163 C HA 0.933 5.407 4.460 0.025 0.000 0.363 163 C C 0.883 175.891 174.990 0.029 0.000 1.198 163 C CA 0.397 59.452 59.018 0.062 0.000 2.279 163 C CB 1.211 28.977 27.740 0.042 0.000 2.334 163 C HN 0.923 nan 8.230 nan 0.000 0.559 164 T N -1.041 113.476 114.554 -0.060 0.000 2.883 164 T HA 0.724 5.089 4.350 0.025 0.000 0.296 164 T C -0.470 174.074 174.700 -0.260 0.000 1.117 164 T CA -0.541 61.497 62.100 -0.104 0.000 1.006 164 T CB 1.306 70.103 68.868 -0.119 0.000 1.191 164 T HN 1.064 nan 8.240 nan 0.000 0.508 165 A N 1.862 124.427 122.820 -0.425 0.000 2.520 165 A HA 0.482 4.817 4.320 0.025 0.000 0.245 165 A C -1.326 175.763 177.584 -0.825 0.000 1.072 165 A CA -1.115 50.310 52.037 -1.020 0.000 0.761 165 A CB -0.553 17.467 19.000 -1.634 0.000 1.004 165 A HN 0.711 nan 8.150 nan 0.000 0.499 166 P HA -0.143 nan 4.420 nan 0.000 0.219 166 P C 0.810 177.981 177.300 -0.215 0.000 1.146 166 P CA 1.389 64.278 63.100 -0.352 0.000 0.808 166 P CB -0.085 31.474 31.700 -0.235 0.000 0.779 167 F N -2.813 117.064 119.950 -0.122 0.000 2.797 167 F HA 0.510 5.040 4.527 0.005 0.000 0.302 167 F C 1.860 177.646 175.800 -0.022 0.000 1.130 167 F CA -0.083 57.907 58.000 -0.016 0.000 1.387 167 F CB -1.205 37.869 39.000 0.123 0.000 1.107 167 F HN -0.193 nan 8.300 nan 0.000 0.577 168 A N 1.640 124.322 122.820 -0.231 0.000 1.883 168 A HA -0.079 4.256 4.320 0.025 0.000 0.217 168 A C 2.529 180.124 177.584 0.019 0.000 1.186 168 A CA 2.029 54.005 52.037 -0.102 0.000 0.624 168 A CB -1.350 17.532 19.000 -0.196 0.000 0.822 168 A HN 0.530 nan 8.150 nan 0.000 0.444 169 A N 0.216 123.035 122.820 -0.002 0.000 1.933 169 A HA -0.114 4.220 4.320 0.025 0.000 0.218 169 A C 2.531 180.148 177.584 0.055 0.000 1.175 169 A CA 2.485 54.533 52.037 0.018 0.000 0.628 169 A CB -1.047 17.952 19.000 -0.000 0.000 0.814 169 A HN 1.101 nan 8.150 nan 0.000 0.444 170 S N 0.041 115.797 115.700 0.094 0.000 2.382 170 S HA -0.122 4.363 4.470 0.025 0.000 0.228 170 S C 1.899 176.574 174.600 0.124 0.000 1.027 170 S CA 1.526 59.793 58.200 0.112 0.000 0.991 170 S CB -0.725 62.563 63.200 0.147 0.000 0.823 170 S HN 0.458 nan 8.310 nan 0.000 0.469 171 L N 0.804 122.129 121.223 0.169 0.000 2.093 171 L HA -0.018 4.337 4.340 0.025 0.000 0.208 171 L C 2.815 179.742 176.870 0.095 0.000 1.085 171 L CA 1.364 56.296 54.840 0.153 0.000 0.755 171 L CB -0.421 41.753 42.059 0.192 0.000 0.904 171 L HN 0.325 nan 8.230 nan 0.000 0.435 172 K N -0.388 120.056 120.400 0.073 0.000 2.097 172 K HA -0.126 4.208 4.320 0.025 0.000 0.206 172 K C 1.975 178.600 176.600 0.042 0.000 1.049 172 K CA 1.151 57.467 56.287 0.048 0.000 0.933 172 K CB -0.139 32.380 32.500 0.032 0.000 0.717 172 K HN 0.120 nan 8.250 nan 0.000 0.442 173 V N 1.479 121.420 119.914 0.044 0.000 2.548 173 V HA -0.121 4.014 4.120 0.025 0.000 0.249 173 V C 1.223 177.339 176.094 0.037 0.000 1.055 173 V CA 1.045 63.367 62.300 0.035 0.000 1.065 173 V CB -0.455 31.387 31.823 0.031 0.000 0.681 173 V HN 0.242 nan 8.190 nan 0.000 0.462 220 E N 0.306 120.580 120.200 0.124 0.000 2.371 220 E HA -0.107 4.258 4.350 0.025 0.000 0.194 220 E C 1.337 177.999 176.600 0.104 0.000 1.012 220 E CA 0.845 57.312 56.400 0.112 0.000 0.860 220 E CB 0.253 29.997 29.700 0.072 0.000 0.811 220 E HN 0.578 nan 8.360 nan 0.000 0.502 221 E N 0.226 120.493 120.200 0.112 0.000 2.107 221 E HA -0.209 4.155 4.350 0.025 0.000 0.191 221 E C 1.746 178.422 176.600 0.126 0.000 0.982 221 E CA 0.728 57.187 56.400 0.099 0.000 0.809 221 E CB -0.013 29.741 29.700 0.091 0.000 0.756 221 E HN 0.339 nan 8.360 nan 0.000 0.459 222 Y N 1.010 121.334 120.300 0.040 0.000 2.200 222 Y HA -0.115 4.450 4.550 0.025 0.000 0.290 222 Y C 2.235 178.165 175.900 0.051 0.000 1.137 222 Y CA 1.528 59.654 58.100 0.043 0.000 1.163 222 Y CB 0.047 38.537 38.460 0.050 0.000 0.988 222 Y HN -0.112 nan 8.280 nan 0.000 0.518 223 R N -0.448 120.167 120.500 0.191 0.000 2.070 223 R HA -0.133 4.222 4.340 0.025 0.000 0.233 223 R C 2.121 178.410 176.300 -0.019 0.000 1.137 223 R CA 2.147 58.301 56.100 0.090 0.000 0.945 223 R CB -0.821 29.565 30.300 0.144 0.000 0.845 223 R HN 0.339 nan 8.270 nan 0.000 0.430 224 T N 1.836 116.390 114.554 0.001 0.000 2.788 224 T HA -0.141 4.224 4.350 0.025 0.000 0.268 224 T C 1.773 176.432 174.700 -0.068 0.000 1.044 224 T CA 0.952 63.034 62.100 -0.030 0.000 1.139 224 T CB -0.219 68.642 68.868 -0.012 0.000 0.867 224 T HN 0.064 nan 8.240 nan 0.000 0.454 225 L N 0.256 121.448 121.223 -0.051 0.000 2.083 225 L HA 0.117 4.472 4.340 0.025 0.000 0.209 225 L C 2.324 179.162 176.870 -0.053 0.000 1.083 225 L CA 1.546 56.378 54.840 -0.013 0.000 0.752 225 L CB -0.503 41.566 42.059 0.016 0.000 0.899 225 L HN 0.157 nan 8.230 nan 0.000 0.433 226 M N -1.038 118.456 119.600 -0.177 0.000 2.254 226 M HA -0.136 4.359 4.480 0.025 0.000 0.265 226 M C 2.032 178.279 176.300 -0.088 0.000 1.066 226 M CA 1.614 56.804 55.300 -0.184 0.000 1.123 226 M CB -0.171 32.243 32.600 -0.310 0.000 1.388 226 M HN 0.050 nan 8.290 nan 0.000 0.425 227 K N -1.146 119.202 120.400 -0.086 0.000 2.228 227 K HA -0.017 4.318 4.320 0.025 0.000 0.202 227 K C 2.039 178.566 176.600 -0.121 0.000 1.051 227 K CA 0.837 57.081 56.287 -0.072 0.000 0.960 227 K CB 0.068 32.533 32.500 -0.057 0.000 0.743 227 K HN 0.326 nan 8.250 nan 0.000 0.458 228 R N -0.438 119.932 120.500 -0.216 0.000 2.055 228 R HA 0.024 4.379 4.340 0.025 0.000 0.226 228 R C 1.672 177.697 176.300 -0.459 0.000 1.135 228 R CA 1.255 57.090 56.100 -0.442 0.000 0.959 228 R CB -0.048 29.789 30.300 -0.770 0.000 0.854 228 R HN 0.119 nan 8.270 nan 0.000 0.431 229 F N -0.338 119.586 119.950 -0.042 0.000 2.656 229 F HA 0.170 4.712 4.527 0.025 0.000 0.291 229 F C 0.850 176.636 175.800 -0.024 0.000 1.122 229 F CA -0.064 57.914 58.000 -0.036 0.000 1.427 229 F CB 0.329 39.294 39.000 -0.059 0.000 1.125 229 F HN -0.259 nan 8.300 nan 0.000 0.583 235 I N 8.109 128.670 120.570 -0.016 0.000 2.311 235 I HA 0.226 4.411 4.170 0.025 0.000 0.297 235 I C -0.369 175.740 176.117 -0.015 0.000 1.131 235 I CA -0.284 61.004 61.300 -0.019 0.000 1.289 235 I CB 0.386 38.380 38.000 -0.010 0.000 1.446 235 I HN 0.150 nan 8.210 nan 0.000 0.524 236 V N 7.593 127.489 119.914 -0.030 0.000 2.417 236 V HA 0.354 4.489 4.120 0.025 0.000 0.291 236 V C -1.842 174.256 176.094 0.006 0.000 1.024 236 V CA -1.696 60.601 62.300 -0.006 0.000 0.861 236 V CB 1.377 33.201 31.823 0.002 0.000 0.985 236 V HN 0.550 nan 8.190 nan 0.000 0.436 237 P HA 0.042 nan 4.420 nan 0.000 0.265 237 P C 0.613 177.949 177.300 0.059 0.000 1.187 237 P CA 0.066 63.185 63.100 0.032 0.000 0.766 237 P CB 0.594 32.310 31.700 0.028 0.000 0.820 238 D N 1.851 122.285 120.400 0.057 0.000 2.116 238 D HA -0.195 4.460 4.640 0.025 0.000 0.193 238 D C 1.558 177.914 176.300 0.093 0.000 0.998 238 D CA 2.307 56.359 54.000 0.085 0.000 0.836 238 D CB -0.397 40.441 40.800 0.062 0.000 0.951 238 D HN 0.343 nan 8.370 nan 0.000 0.449 239 S N -0.626 115.109 115.700 0.059 0.000 2.400 239 S HA -0.141 4.344 4.470 0.025 0.000 0.232 239 S C 2.284 176.908 174.600 0.041 0.000 1.025 239 S CA 1.316 59.541 58.200 0.043 0.000 0.993 239 S CB -0.787 62.429 63.200 0.027 0.000 0.808 239 S HN 0.194 nan 8.310 nan 0.000 0.478 240 V N 2.015 121.961 119.914 0.054 0.000 2.270 240 V HA -0.173 3.962 4.120 0.025 0.000 0.245 240 V C 2.701 178.838 176.094 0.072 0.000 1.043 240 V CA 2.036 64.366 62.300 0.050 0.000 1.014 240 V CB -1.036 30.822 31.823 0.057 0.000 0.645 240 V HN 0.646 nan 8.190 nan 0.000 0.447 241 H N -0.415 118.661 119.070 0.010 0.000 2.421 241 H HA -0.203 4.368 4.556 0.025 0.000 0.298 241 H C 2.448 177.775 175.328 -0.003 0.000 1.087 241 H CA 2.003 58.058 56.048 0.012 0.000 1.330 241 H CB 0.331 30.119 29.762 0.044 0.000 1.388 241 H HN 0.433 nan 8.280 nan 0.000 0.526 242 Q N 0.571 120.401 119.800 0.051 0.000 2.061 242 Q HA -0.119 4.236 4.340 0.025 0.000 0.204 242 Q C 2.376 178.341 176.000 -0.058 0.000 0.984 242 Q CA 2.038 57.842 55.803 0.001 0.000 0.846 242 Q CB -0.307 28.454 28.738 0.038 0.000 0.902 242 Q HN 0.488 nan 8.270 nan 0.000 0.421 243 A N -0.803 121.988 122.820 -0.048 0.000 1.898 243 A HA -0.138 4.197 4.320 0.025 0.000 0.216 243 A C 2.249 179.768 177.584 -0.109 0.000 1.181 243 A CA 1.689 53.687 52.037 -0.065 0.000 0.620 243 A CB -1.015 17.957 19.000 -0.046 0.000 0.819 243 A HN 0.422 nan 8.150 nan 0.000 0.442 244 S N -0.768 114.849 115.700 -0.139 0.000 2.399 244 S HA -0.099 4.386 4.470 0.025 0.000 0.231 244 S C 1.843 176.301 174.600 -0.235 0.000 1.022 244 S CA 1.458 59.550 58.200 -0.180 0.000 0.983 244 S CB -0.378 62.724 63.200 -0.163 0.000 0.803 244 S HN 0.276 nan 8.310 nan 0.000 0.480 245 V N 1.913 121.646 119.914 -0.303 0.000 2.379 245 V HA -0.055 4.080 4.120 0.025 0.000 0.245 245 V C 2.566 178.567 176.094 -0.155 0.000 1.044 245 V CA 1.359 63.466 62.300 -0.322 0.000 1.036 245 V CB -0.422 31.138 31.823 -0.438 0.000 0.664 245 V HN 0.341 nan 8.190 nan 0.000 0.453 246 K N 0.432 120.767 120.400 -0.108 0.000 2.097 246 K HA -0.149 4.186 4.320 0.025 0.000 0.206 246 K C 2.083 178.633 176.600 -0.084 0.000 1.049 246 K CA 1.288 57.538 56.287 -0.063 0.000 0.933 246 K CB -0.392 32.078 32.500 -0.051 0.000 0.717 246 K HN 0.417 nan 8.250 nan 0.000 0.442 247 K N 0.471 120.808 120.400 -0.106 0.000 2.097 247 K HA -0.016 4.319 4.320 0.025 0.000 0.206 247 K C 2.126 178.662 176.600 -0.107 0.000 1.049 247 K CA 1.009 57.229 56.287 -0.112 0.000 0.933 247 K CB -0.056 32.365 32.500 -0.132 0.000 0.717 247 K HN 0.133 nan 8.250 nan 0.000 0.442 248 I N 0.104 120.610 120.570 -0.107 0.000 2.716 248 I HA -0.102 4.082 4.170 0.025 0.000 0.259 248 I C 2.347 178.451 176.117 -0.021 0.000 1.172 248 I CA 0.319 61.567 61.300 -0.086 0.000 1.478 248 I CB -0.255 37.641 38.000 -0.174 0.000 1.104 248 I HN 0.068 nan 8.210 nan 0.000 0.439 249 A N 1.380 124.176 122.820 -0.039 0.000 1.855 249 A HA -0.091 4.243 4.320 0.025 0.000 0.215 249 A C 2.595 179.964 177.584 -0.359 0.000 1.191 249 A CA 1.724 53.688 52.037 -0.121 0.000 0.613 249 A CB -0.805 18.264 19.000 0.114 0.000 0.829 249 A HN 0.368 nan 8.150 nan 0.000 0.442 250 A N -0.184 122.502 122.820 -0.223 0.000 1.940 250 A HA 0.119 4.454 4.320 0.025 0.000 0.219 250 A C 2.427 179.879 177.584 -0.220 0.000 1.176 250 A CA 2.177 54.070 52.037 -0.240 0.000 0.631 250 A CB -0.912 17.996 19.000 -0.154 0.000 0.814 250 A HN 1.100 nan 8.150 nan 0.000 0.446 251 A N -0.622 122.106 122.820 -0.154 0.000 2.014 251 A HA 0.305 4.639 4.320 0.025 0.000 0.218 251 A C 2.365 179.898 177.584 -0.085 0.000 1.163 251 A CA 1.647 53.631 52.037 -0.088 0.000 0.652 251 A CB -0.659 18.317 19.000 -0.040 0.000 0.808 251 A HN 0.925 nan 8.150 nan 0.000 0.449 252 A N 0.026 122.738 122.820 -0.180 0.000 1.898 252 A HA -0.050 4.285 4.320 0.025 0.000 0.214 252 A C 2.205 179.607 177.584 -0.303 0.000 1.183 252 A CA 1.091 52.979 52.037 -0.247 0.000 0.622 252 A CB -0.379 18.327 19.000 -0.490 0.000 0.824 252 A HN 0.494 nan 8.150 nan 0.000 0.444 253 R N -0.298 119.891 120.500 -0.519 0.000 2.120 253 R HA -0.075 4.279 4.340 0.025 0.000 0.234 253 R C 1.805 178.115 176.300 0.016 0.000 1.123 253 R CA 1.268 57.076 56.100 -0.487 0.000 0.975 253 R CB -0.180 29.510 30.300 -1.018 0.000 0.866 253 R HN 0.506 nan 8.270 nan 0.000 0.446 254 E N 0.691 120.874 120.200 -0.029 0.000 2.158 254 E HA -0.092 4.273 4.350 0.025 0.000 0.191 254 E C 1.959 178.654 176.600 0.158 0.000 0.982 254 E CA 0.541 56.990 56.400 0.082 0.000 0.823 254 E CB 0.032 29.729 29.700 -0.005 0.000 0.766 254 E HN 0.347 nan 8.360 nan 0.000 0.468 255 I N 0.648 121.279 120.570 0.101 0.000 2.353 255 I HA -0.185 4.000 4.170 0.025 0.000 0.248 255 I C 2.141 178.338 176.117 0.133 0.000 1.119 255 I CA 0.649 62.011 61.300 0.103 0.000 1.417 255 I CB 0.054 38.092 38.000 0.063 0.000 1.078 255 I HN -0.006 nan 8.210 nan 0.000 0.421 256 I N 0.240 120.914 120.570 0.173 0.000 2.163 256 I HA -0.354 3.831 4.170 0.025 0.000 0.243 256 I C 2.402 178.633 176.117 0.191 0.000 1.085 256 I CA 1.613 63.029 61.300 0.194 0.000 1.347 256 I CB -0.614 37.595 38.000 0.349 0.000 1.044 256 I HN 0.541 nan 8.210 nan 0.000 0.408 257 W N 2.017 123.444 121.300 0.211 0.000 2.374 257 W HA -0.198 4.477 4.660 0.025 0.000 0.288 257 W C 2.372 179.012 176.519 0.202 0.000 1.218 257 W CA 1.397 58.932 57.345 0.316 0.000 1.245 257 W CB -0.015 29.660 29.460 0.357 0.000 1.126 257 W HN 0.079 nan 8.180 nan 0.000 0.545 258 K N 0.108 120.693 120.400 0.308 0.000 2.007 258 K HA -0.110 4.225 4.320 0.025 0.000 0.206 258 K C 2.135 178.743 176.600 0.013 0.000 1.047 258 K CA 1.301 57.690 56.287 0.169 0.000 0.937 258 K CB -0.975 31.603 32.500 0.131 0.000 0.718 258 K HN 0.010 nan 8.250 nan 0.000 0.438 259 L N 0.430 121.630 121.223 -0.038 0.000 2.081 259 L HA -0.236 4.119 4.340 0.025 0.000 0.212 259 L C 1.999 178.697 176.870 -0.286 0.000 1.080 259 L CA 1.288 56.055 54.840 -0.122 0.000 0.754 259 L CB -0.283 41.718 42.059 -0.098 0.000 0.893 259 L HN 0.191 nan 8.230 nan 0.000 0.433 260 L N -2.643 118.263 121.223 -0.529 0.000 2.354 260 L HA 0.013 4.368 4.340 0.025 0.000 0.212 260 L C 0.903 177.150 176.870 -1.038 0.000 1.091 260 L CA 0.331 54.562 54.840 -1.015 0.000 0.828 260 L CB 0.170 41.205 42.059 -1.708 0.000 0.973 260 L HN 0.150 nan 8.230 nan 0.000 0.461 261 F N -1.927 117.893 119.950 -0.216 0.000 2.775 261 F HA 0.187 4.728 4.527 0.025 0.000 0.313 261 F C 1.309 177.084 175.800 -0.042 0.000 1.121 261 F CA -0.641 57.255 58.000 -0.174 0.000 1.206 261 F CB -0.135 38.679 39.000 -0.310 0.000 1.052 261 F HN -0.120 nan 8.300 nan 0.000 0.524 262 D N 0.455 120.901 120.400 0.078 0.000 2.224 262 D HA 0.125 4.780 4.640 0.025 0.000 0.205 262 D C 1.646 177.976 176.300 0.051 0.000 0.965 262 D CA 1.404 55.449 54.000 0.075 0.000 0.852 262 D CB 0.381 41.207 40.800 0.043 0.000 0.947 262 D HN 0.432 nan 8.370 nan 0.000 0.494 263 G N -1.126 107.687 108.800 0.022 0.000 2.795 263 G HA2 0.180 4.154 3.960 0.025 0.000 0.127 263 G HA3 0.180 4.154 3.960 0.025 0.000 0.127 263 G C -1.108 173.788 174.900 -0.007 0.000 1.203 263 G CA -0.378 44.731 45.100 0.016 0.000 1.145 263 G HN -0.034 nan 8.290 nan 0.000 0.580 264 T N 3.495 118.037 114.554 -0.019 0.000 2.738 264 T HA 0.571 4.935 4.350 0.025 0.000 0.298 264 T C -2.263 172.399 174.700 -0.064 0.000 0.962 264 T CA -0.549 61.528 62.100 -0.038 0.000 0.972 264 T CB 1.350 70.206 68.868 -0.019 0.000 0.928 264 T HN 0.403 nan 8.240 nan 0.000 0.474 265 P HA 0.224 nan 4.420 nan 0.000 0.276 265 P C 0.032 177.285 177.300 -0.078 0.000 1.230 265 P CA -0.502 62.520 63.100 -0.131 0.000 0.776 265 P CB 0.636 32.188 31.700 -0.247 0.000 0.888 266 S N 1.432 117.100 115.700 -0.054 0.000 2.600 266 S HA 0.326 4.811 4.470 0.025 0.000 0.265 266 S C 1.535 176.126 174.600 -0.015 0.000 1.325 266 S CA -0.117 58.067 58.200 -0.026 0.000 1.002 266 S CB 0.601 63.791 63.200 -0.017 0.000 0.921 266 S HN 0.549 nan 8.310 nan 0.000 0.554 267 A N 0.412 123.233 122.820 0.002 0.000 1.940 267 A HA -0.143 4.192 4.320 0.025 0.000 0.219 267 A C 2.139 179.738 177.584 0.024 0.000 1.176 267 A CA 1.736 53.785 52.037 0.019 0.000 0.631 267 A CB -1.103 17.909 19.000 0.019 0.000 0.814 267 A HN 1.003 nan 8.150 nan 0.000 0.446 268 E N -0.230 119.978 120.200 0.013 0.000 2.051 268 E HA -0.248 4.117 4.350 0.025 0.000 0.192 268 E C 1.146 177.755 176.600 0.015 0.000 0.991 268 E CA 1.610 58.020 56.400 0.016 0.000 0.799 268 E CB -0.148 29.558 29.700 0.010 0.000 0.748 268 E HN 0.585 nan 8.360 nan 0.000 0.449 269 D N -0.093 120.304 120.400 -0.005 0.000 2.277 269 D HA -0.072 4.583 4.640 0.025 0.000 0.208 269 D C 1.816 178.096 176.300 -0.033 0.000 0.962 269 D CA 0.554 54.539 54.000 -0.026 0.000 0.865 269 D CB 0.053 40.818 40.800 -0.059 0.000 0.939 269 D HN 0.231 nan 8.370 nan 0.000 0.510 270 Q N -0.056 119.742 119.800 -0.003 0.000 2.172 270 Q HA -0.045 4.310 4.340 0.025 0.000 0.200 270 Q C 1.471 177.603 176.000 0.220 0.000 0.964 270 Q CA 0.624 56.485 55.803 0.096 0.000 0.855 270 Q CB 0.120 28.951 28.738 0.156 0.000 0.918 270 Q HN 0.238 nan 8.270 nan 0.000 0.444 271 N N 0.864 119.636 118.700 0.121 0.000 2.142 271 N HA -0.104 4.651 4.740 0.025 0.000 0.186 271 N C 1.327 176.898 175.510 0.100 0.000 1.023 271 N CA 1.111 54.222 53.050 0.101 0.000 0.852 271 N CB 0.020 38.542 38.487 0.060 0.000 0.998 271 N HN 0.180 nan 8.380 nan 0.000 0.424 272 K N 0.569 121.016 120.400 0.078 0.000 2.217 272 K HA 0.100 4.434 4.320 0.025 0.000 0.202 272 K C 1.936 178.590 176.600 0.091 0.000 1.051 272 K CA 0.855 57.183 56.287 0.068 0.000 0.952 272 K CB 0.055 32.581 32.500 0.042 0.000 0.736 272 K HN 0.102 nan 8.250 nan 0.000 0.453 273 A N 1.388 124.278 122.820 0.117 0.000 1.874 273 A HA 0.001 4.336 4.320 0.025 0.000 0.214 273 A C 2.348 180.110 177.584 0.297 0.000 1.189 273 A CA 1.473 53.607 52.037 0.162 0.000 0.615 273 A CB -0.545 18.469 19.000 0.024 0.000 0.830 273 A HN 0.278 nan 8.150 nan 0.000 0.443 274 A N -0.395 122.639 122.820 0.356 0.000 1.972 274 A HA -0.148 4.187 4.320 0.025 0.000 0.219 274 A C 1.926 179.590 177.584 0.132 0.000 1.169 274 A CA 1.727 53.894 52.037 0.217 0.000 0.635 274 A CB -0.474 18.577 19.000 0.085 0.000 0.810 274 A HN 0.637 nan 8.150 nan 0.000 0.446 275 E N -0.814 119.454 120.200 0.113 0.000 2.038 275 E HA -0.207 4.158 4.350 0.025 0.000 0.195 275 E C 1.930 178.570 176.600 0.068 0.000 1.000 275 E CA 1.449 57.895 56.400 0.076 0.000 0.803 275 E CB -0.191 29.549 29.700 0.067 0.000 0.750 275 E HN 0.488 nan 8.360 nan 0.000 0.448 276 L N 0.629 121.894 121.223 0.070 0.000 2.056 276 L HA -0.104 4.251 4.340 0.025 0.000 0.207 276 L C 2.146 179.055 176.870 0.063 0.000 1.078 276 L CA 1.270 56.114 54.840 0.006 0.000 0.749 276 L CB -0.536 41.520 42.059 -0.006 0.000 0.901 276 L HN 0.196 nan 8.230 nan 0.000 0.433 277 L N -0.417 120.925 121.223 0.198 0.000 2.131 277 L HA -0.221 4.134 4.340 0.025 0.000 0.210 277 L C 2.533 179.558 176.870 0.259 0.000 1.092 277 L CA 1.892 56.939 54.840 0.345 0.000 0.759 277 L CB -0.758 41.550 42.059 0.416 0.000 0.903 277 L HN 0.561 nan 8.230 nan 0.000 0.435 278 Q N -1.027 118.859 119.800 0.144 0.000 2.083 278 Q HA -0.249 4.106 4.340 0.025 0.000 0.198 278 Q C 2.097 178.122 176.000 0.041 0.000 0.969 278 Q CA 1.657 57.507 55.803 0.078 0.000 0.838 278 Q CB 0.084 28.854 28.738 0.052 0.000 0.900 278 Q HN 0.599 nan 8.270 nan 0.000 0.436 279 E N -0.613 119.608 120.200 0.036 0.000 2.072 279 E HA -0.203 4.162 4.350 0.025 0.000 0.190 279 E C 1.707 178.332 176.600 0.041 0.000 0.982 279 E CA 1.152 57.570 56.400 0.031 0.000 0.803 279 E CB -0.416 29.292 29.700 0.013 0.000 0.755 279 E HN 0.478 nan 8.360 nan 0.000 0.453 280 Y N 1.559 121.755 120.300 -0.172 0.000 2.181 280 Y HA -0.153 4.411 4.550 0.025 0.000 0.288 280 Y C 2.036 177.952 175.900 0.027 0.000 1.146 280 Y CA 2.175 60.220 58.100 -0.092 0.000 1.164 280 Y CB -0.378 38.012 38.460 -0.116 0.000 0.982 280 Y HN -0.003 nan 8.280 nan 0.000 0.515 281 K N -0.228 119.997 120.400 -0.292 0.000 2.032 281 K HA -0.140 4.195 4.320 0.025 0.000 0.209 281 K C 2.368 178.736 176.600 -0.386 0.000 1.048 281 K CA 1.603 57.480 56.287 -0.683 0.000 0.927 281 K CB -0.849 31.332 32.500 -0.532 0.000 0.712 281 K HN 0.471 nan 8.250 nan 0.000 0.441 282 G N 1.133 109.845 108.800 -0.147 0.000 2.476 282 G HA2 -0.281 3.694 3.960 0.025 0.000 0.218 282 G HA3 -0.281 3.694 3.960 0.025 0.000 0.218 282 G C 1.161 176.077 174.900 0.028 0.000 1.164 282 G CA 1.245 46.319 45.100 -0.044 0.000 0.768 282 G HN 0.367 nan 8.290 nan 0.000 0.560 283 D N 0.809 121.279 120.400 0.116 0.000 2.144 283 D HA -0.007 4.648 4.640 0.025 0.000 0.200 283 D C 2.858 179.343 176.300 0.308 0.000 0.978 283 D CA 1.087 55.268 54.000 0.301 0.000 0.833 283 D CB -0.316 40.777 40.800 0.488 0.000 0.961 283 D HN 0.298 nan 8.370 nan 0.000 0.470 284 A N 0.904 123.750 122.820 0.044 0.000 1.933 284 A HA -0.069 4.266 4.320 0.025 0.000 0.218 284 A C 2.364 179.914 177.584 -0.058 0.000 1.175 284 A CA 1.995 53.999 52.037 -0.056 0.000 0.628 284 A CB -1.034 17.713 19.000 -0.422 0.000 0.814 284 A HN 0.301 nan 8.150 nan 0.000 0.444 285 G N -2.085 106.667 108.800 -0.080 0.000 2.498 285 G HA2 -0.145 3.830 3.960 0.025 0.000 0.219 285 G HA3 -0.145 3.830 3.960 0.025 0.000 0.219 285 G C 1.318 176.311 174.900 0.155 0.000 1.119 285 G CA 1.131 46.232 45.100 0.003 0.000 0.766 285 G HN 0.536 nan 8.290 nan 0.000 0.552 286 F N -0.778 119.165 119.950 -0.011 0.000 2.383 286 F HA 0.289 4.831 4.527 0.025 0.000 0.287 286 F C 2.102 177.892 175.800 -0.016 0.000 1.069 286 F CA 0.263 58.221 58.000 -0.070 0.000 1.402 286 F CB 0.366 39.168 39.000 -0.330 0.000 1.116 286 F HN 0.121 nan 8.300 nan 0.000 0.549 287 Y N 0.720 121.142 120.300 0.203 0.000 2.544 287 Y HA 0.340 4.905 4.550 0.025 0.000 0.286 287 Y C 0.777 176.695 175.900 0.031 0.000 1.141 287 Y CA 0.484 58.652 58.100 0.114 0.000 1.299 287 Y CB 0.125 38.690 38.460 0.174 0.000 1.030 287 Y HN 0.096 nan 8.280 nan 0.000 0.543 288 G N 1.077 109.855 108.800 -0.035 0.000 3.071 288 G HA2 -0.073 3.902 3.960 0.025 0.000 0.620 288 G HA3 -0.073 3.902 3.960 0.025 0.000 0.620 288 G C -2.565 172.168 174.900 -0.280 0.000 1.204 288 G CA -0.818 44.047 45.100 -0.391 0.000 1.200 288 G HN -0.041 nan 8.290 nan 0.000 0.530 289 P HA 0.168 nan 4.420 nan 0.000 0.257 289 P C 0.731 178.042 177.300 0.018 0.000 1.325 289 P CA 0.274 63.294 63.100 -0.134 0.000 0.850 289 P CB 0.665 32.288 31.700 -0.127 0.000 1.324 290 D N 0.736 121.116 120.400 -0.033 0.000 2.117 290 D HA -0.171 4.484 4.640 0.025 0.000 0.197 290 D C 1.257 177.630 176.300 0.121 0.000 0.987 290 D CA 1.347 55.377 54.000 0.050 0.000 0.829 290 D CB -0.080 40.730 40.800 0.016 0.000 0.961 290 D HN -0.060 nan 8.370 nan 0.000 0.460 291 D N -1.003 119.474 120.400 0.129 0.000 2.117 291 D HA -0.172 4.483 4.640 0.025 0.000 0.198 291 D C 1.684 178.145 176.300 0.268 0.000 0.982 291 D CA 0.722 54.824 54.000 0.169 0.000 0.828 291 D CB -0.595 40.289 40.800 0.140 0.000 0.967 291 D HN 0.361 nan 8.370 nan 0.000 0.464 292 Y N 1.617 122.012 120.300 0.158 0.000 2.181 292 Y HA -0.220 4.345 4.550 0.025 0.000 0.288 292 Y C 1.810 177.864 175.900 0.256 0.000 1.146 292 Y CA 1.457 59.688 58.100 0.219 0.000 1.164 292 Y CB -0.071 38.381 38.460 -0.014 0.000 0.982 292 Y HN -0.103 nan 8.280 nan 0.000 0.515 293 N N -0.428 118.488 118.700 0.360 0.000 2.309 293 N HA -0.136 4.619 4.740 0.025 0.000 0.182 293 N C 1.822 177.527 175.510 0.325 0.000 1.018 293 N CA 1.449 54.675 53.050 0.294 0.000 0.876 293 N CB -0.310 38.319 38.487 0.236 0.000 0.972 293 N HN 0.345 nan 8.380 nan 0.000 0.434 294 S N -0.434 115.429 115.700 0.271 0.000 2.348 294 S HA -0.079 4.405 4.470 0.025 0.000 0.219 294 S C 1.678 176.467 174.600 0.316 0.000 1.033 294 S CA 0.449 58.797 58.200 0.247 0.000 0.974 294 S CB -0.487 62.818 63.200 0.175 0.000 0.868 294 S HN 0.593 nan 8.310 nan 0.000 0.459 295 W N 2.080 123.441 121.300 0.101 0.000 2.402 295 W HA 0.054 4.729 4.660 0.025 0.000 0.286 295 W C 1.719 178.296 176.519 0.096 0.000 1.221 295 W CA 0.356 57.756 57.345 0.091 0.000 1.257 295 W CB -0.347 29.150 29.460 0.062 0.000 1.120 295 W HN 0.189 nan 8.180 nan 0.000 0.551 296 I N 0.274 120.824 120.570 -0.033 0.000 2.361 296 I HA -0.234 3.951 4.170 0.025 0.000 0.251 296 I C 2.033 178.068 176.117 -0.137 0.000 1.133 296 I CA 1.580 62.665 61.300 -0.359 0.000 1.413 296 I CB -0.720 36.984 38.000 -0.493 0.000 1.073 296 I HN -0.041 nan 8.210 nan 0.000 0.424 297 F N 0.653 120.614 119.950 0.019 0.000 2.146 297 F HA -0.185 4.356 4.527 0.025 0.000 0.298 297 F C 2.231 178.021 175.800 -0.016 0.000 1.096 297 F CA 1.981 60.061 58.000 0.134 0.000 1.275 297 F CB -0.849 38.218 39.000 0.111 0.000 1.008 297 F HN 0.181 nan 8.300 nan 0.000 0.480 298 N N 0.045 118.808 118.700 0.105 0.000 2.120 298 N HA -0.192 4.563 4.740 0.025 0.000 0.188 298 N C 1.720 177.213 175.510 -0.030 0.000 1.024 298 N CA 1.023 54.096 53.050 0.037 0.000 0.852 298 N CB -0.296 38.217 38.487 0.044 0.000 1.003 298 N HN 0.112 nan 8.380 nan 0.000 0.424 299 L N 1.781 122.845 121.223 -0.264 0.000 2.017 299 L HA -0.091 4.264 4.340 0.025 0.000 0.208 299 L C 2.283 179.047 176.870 -0.177 0.000 1.073 299 L CA 1.555 56.202 54.840 -0.321 0.000 0.745 299 L CB -0.545 41.138 42.059 -0.627 0.000 0.894 299 L HN 0.077 nan 8.230 nan 0.000 0.432 300 R N -0.498 119.931 120.500 -0.119 0.000 2.083 300 R HA -0.206 4.149 4.340 0.025 0.000 0.237 300 R C 1.822 177.932 176.300 -0.317 0.000 1.137 300 R CA 2.142 58.115 56.100 -0.213 0.000 0.951 300 R CB -0.535 29.536 30.300 -0.382 0.000 0.851 300 R HN 0.415 nan 8.270 nan 0.000 0.434 301 D N 0.161 120.427 120.400 -0.223 0.000 2.144 301 D HA -0.156 4.499 4.640 0.025 0.000 0.199 301 D C 1.769 177.944 176.300 -0.209 0.000 0.984 301 D CA 1.173 55.053 54.000 -0.199 0.000 0.834 301 D CB -0.156 40.587 40.800 -0.096 0.000 0.955 301 D HN 0.305 nan 8.370 nan 0.000 0.465 302 E N 0.147 120.196 120.200 -0.251 0.000 2.158 302 E HA -0.046 4.318 4.350 0.025 0.000 0.191 302 E C 1.998 178.440 176.600 -0.264 0.000 0.982 302 E CA 0.193 56.337 56.400 -0.427 0.000 0.823 302 E CB -0.077 29.071 29.700 -0.921 0.000 0.766 302 E HN 0.002 nan 8.360 nan 0.000 0.468 303 V N 0.571 120.441 119.914 -0.073 0.000 2.343 303 V HA -0.240 3.895 4.120 0.025 0.000 0.247 303 V C 2.262 178.330 176.094 -0.042 0.000 1.051 303 V CA 1.620 63.962 62.300 0.070 0.000 1.036 303 V CB -0.385 31.527 31.823 0.149 0.000 0.654 303 V HN 0.306 nan 8.190 nan 0.000 0.451 304 L N -0.706 120.403 121.223 -0.191 0.000 2.240 304 L HA -0.081 4.274 4.340 0.025 0.000 0.211 304 L C 2.477 179.260 176.870 -0.145 0.000 1.106 304 L CA 1.375 56.080 54.840 -0.224 0.000 0.793 304 L CB -0.786 41.047 42.059 -0.376 0.000 0.927 304 L HN 0.342 nan 8.230 nan 0.000 0.446 305 T N -0.948 113.521 114.554 -0.141 0.000 2.857 305 T HA -0.075 4.290 4.350 0.025 0.000 0.266 305 T C 1.744 176.401 174.700 -0.073 0.000 1.048 305 T CA 0.798 62.832 62.100 -0.110 0.000 1.139 305 T CB 0.011 68.802 68.868 -0.127 0.000 0.874 305 T HN 0.133 nan 8.240 nan 0.000 0.455 306 K N 1.146 121.515 120.400 -0.051 0.000 2.487 306 K HA 0.063 4.398 4.320 0.025 0.000 0.192 306 K C 0.220 176.827 176.600 0.013 0.000 1.027 306 K CA 0.230 56.522 56.287 0.008 0.000 1.054 306 K CB 0.066 32.635 32.500 0.115 0.000 0.824 306 K HN 0.486 nan 8.250 nan 0.000 0.510 307 E N 0.552 120.749 120.200 -0.006 0.000 2.416 307 E HA -0.198 4.167 4.350 0.025 0.000 0.249 307 E C -0.551 176.069 176.600 0.033 0.000 1.124 307 E CA 0.227 56.629 56.400 0.003 0.000 0.732 307 E CB -1.947 27.753 29.700 0.000 0.000 1.286 307 E HN 0.311 nan 8.360 nan 0.000 0.394 308 L N 1.314 122.570 121.223 0.054 0.000 2.583 308 L HA 0.052 4.407 4.340 0.025 0.000 0.239 308 L C 1.673 178.651 176.870 0.181 0.000 1.347 308 L CA -0.421 54.474 54.840 0.091 0.000 1.246 308 L CB -0.189 41.899 42.059 0.048 0.000 1.496 308 L HN 0.132 nan 8.230 nan 0.000 0.413 309 L N 0.281 121.589 121.223 0.142 0.000 2.083 309 L HA -0.204 4.151 4.340 0.025 0.000 0.209 309 L C 2.123 179.106 176.870 0.189 0.000 1.083 309 L CA 1.669 56.618 54.840 0.182 0.000 0.752 309 L CB -0.456 41.672 42.059 0.115 0.000 0.899 309 L HN 0.449 nan 8.230 nan 0.000 0.433 310 D N -1.374 119.111 120.400 0.142 0.000 2.117 310 D HA -0.243 4.412 4.640 0.025 0.000 0.197 310 D C 2.109 178.493 176.300 0.139 0.000 0.987 310 D CA 1.217 55.283 54.000 0.110 0.000 0.829 310 D CB -0.170 40.685 40.800 0.091 0.000 0.961 310 D HN 0.278 nan 8.370 nan 0.000 0.460 311 F N 0.753 120.736 119.950 0.056 0.000 2.113 311 F HA -0.117 4.425 4.527 0.025 0.000 0.297 311 F C 2.324 178.201 175.800 0.128 0.000 1.103 311 F CA 1.260 59.296 58.000 0.060 0.000 1.248 311 F CB -0.285 38.731 39.000 0.026 0.000 0.999 311 F HN 0.069 nan 8.300 nan 0.000 0.475 312 W N 1.701 123.044 121.300 0.072 0.000 2.332 312 W HA -0.260 4.415 4.660 0.025 0.000 0.321 312 W C 2.269 178.747 176.519 -0.068 0.000 1.219 312 W CA 1.926 59.262 57.345 -0.015 0.000 1.277 312 W CB -0.467 28.996 29.460 0.004 0.000 1.161 312 W HN -0.021 nan 8.180 nan 0.000 0.476 313 R N -0.131 120.269 120.500 -0.166 0.000 2.066 313 R HA -0.136 4.219 4.340 0.025 0.000 0.232 313 R C 1.648 177.788 176.300 -0.267 0.000 1.131 313 R CA 1.810 57.730 56.100 -0.301 0.000 0.955 313 R CB -0.625 29.609 30.300 -0.109 0.000 0.851 313 R HN 0.128 nan 8.270 nan 0.000 0.432 314 D N -0.111 120.180 120.400 -0.181 0.000 2.333 314 D HA -0.020 4.635 4.640 0.025 0.000 0.208 314 D C 1.446 177.621 176.300 -0.210 0.000 0.984 314 D CA 0.843 54.748 54.000 -0.158 0.000 0.873 314 D CB 0.287 41.034 40.800 -0.090 0.000 0.935 314 D HN 0.067 nan 8.370 nan 0.000 0.521 315 K N -0.061 120.142 120.400 -0.329 0.000 2.324 315 K HA 0.271 4.606 4.320 0.025 0.000 0.222 315 K C 2.102 178.485 176.600 -0.361 0.000 1.107 315 K CA 0.129 56.163 56.287 -0.422 0.000 0.873 315 K CB -0.494 31.507 32.500 -0.833 0.000 1.270 315 K HN 0.064 nan 8.250 nan 0.000 0.456 316 M N 1.322 120.671 119.600 -0.419 0.000 2.132 316 M HA -0.098 4.397 4.480 0.025 0.000 0.263 316 M C 2.269 178.468 176.300 -0.168 0.000 1.065 316 M CA 1.347 56.537 55.300 -0.184 0.000 1.122 316 M CB -0.285 32.346 32.600 0.051 0.000 1.365 316 M HN -0.147 nan 8.290 nan 0.000 0.411 317 V N 0.311 119.934 119.914 -0.486 0.000 2.256 317 V HA -0.209 3.926 4.120 0.025 0.000 0.240 317 V C 2.301 178.226 176.094 -0.281 0.000 1.036 317 V CA 1.756 63.811 62.300 -0.409 0.000 1.008 317 V CB -0.685 30.734 31.823 -0.674 0.000 0.648 317 V HN 0.416 nan 8.190 nan 0.000 0.453 318 K N -0.025 120.217 120.400 -0.264 0.000 2.063 318 K HA -0.148 4.187 4.320 0.025 0.000 0.208 318 K C 1.835 178.356 176.600 -0.132 0.000 1.048 318 K CA 1.883 58.057 56.287 -0.188 0.000 0.928 318 K CB -0.156 32.247 32.500 -0.161 0.000 0.713 318 K HN 0.382 nan 8.250 nan 0.000 0.442 319 M N 0.531 120.065 119.600 -0.110 0.000 2.505 319 M HA 0.066 4.561 4.480 0.025 0.000 0.230 319 M C -0.447 175.852 176.300 -0.003 0.000 1.153 319 M CA 0.272 55.539 55.300 -0.055 0.000 0.997 319 M CB 0.452 33.020 32.600 -0.053 0.000 1.606 319 M HN 0.154 nan 8.290 nan 0.000 0.481 320 E N 1.686 121.892 120.200 0.011 0.000 2.230 320 E HA -0.191 4.174 4.350 0.025 0.000 0.206 320 E C -0.426 176.306 176.600 0.219 0.000 1.309 320 E CA -0.043 56.431 56.400 0.124 0.000 0.697 320 E CB -0.943 28.815 29.700 0.096 0.000 1.146 320 E HN 0.615 nan 8.360 nan 0.000 0.363 321 L N 0.220 121.591 121.223 0.247 0.000 2.728 321 L HA 0.267 4.621 4.340 0.025 0.000 0.235 321 L C 1.452 178.437 176.870 0.192 0.000 1.197 321 L CA 0.136 55.104 54.840 0.213 0.000 0.992 321 L CB 0.107 42.276 42.059 0.183 0.000 1.263 321 L HN 0.309 nan 8.230 nan 0.000 0.484 322 G N 0.482 109.349 108.800 0.111 0.000 2.489 322 G HA2 0.254 4.229 3.960 0.025 0.000 0.271 322 G HA3 0.254 4.229 3.960 0.025 0.000 0.271 322 G C -2.472 172.229 174.900 -0.333 0.000 1.427 322 G CA -0.990 43.728 45.100 -0.637 0.000 1.057 322 G HN -0.019 nan 8.290 nan 0.000 0.532 323 P HA 0.071 nan 4.420 nan 0.000 0.264 323 P C 0.124 177.365 177.300 -0.099 0.000 1.179 323 P CA 0.122 63.124 63.100 -0.164 0.000 0.763 323 P CB 0.663 32.270 31.700 -0.154 0.000 0.806 324 S N 1.756 117.413 115.700 -0.071 0.000 2.562 324 S HA 0.307 4.791 4.470 0.025 0.000 0.281 324 S C -0.050 174.328 174.600 -0.370 0.000 1.333 324 S CA 0.004 58.124 58.200 -0.133 0.000 1.052 324 S CB -0.410 62.773 63.200 -0.029 0.000 0.884 324 S HN 0.519 nan 8.310 nan 0.000 0.506 325 C N 1.800 120.867 119.300 -0.387 0.000 3.316 325 C HA 0.702 5.177 4.460 0.025 0.000 0.360 325 C C 1.623 176.479 174.990 -0.223 0.000 1.560 325 C CA -0.178 58.426 59.018 -0.690 0.000 1.229 325 C CB 0.745 28.155 27.740 -0.551 0.000 1.823 325 C HN 0.988 nan 8.230 nan 0.000 0.440 326 A N 0.007 122.727 122.820 -0.166 0.000 2.178 326 A HA -0.108 4.227 4.320 0.025 0.000 0.218 326 A C 1.856 179.406 177.584 -0.057 0.000 1.157 326 A CA 1.421 53.468 52.037 0.016 0.000 0.689 326 A CB -0.416 18.590 19.000 0.011 0.000 0.787 326 A HN 0.816 nan 8.150 nan 0.000 0.465 327 R N -0.107 120.296 120.500 -0.162 0.000 2.119 327 R HA -0.057 4.298 4.340 0.025 0.000 0.222 327 R C 1.165 177.415 176.300 -0.084 0.000 1.088 327 R CA 1.437 57.440 56.100 -0.163 0.000 0.984 327 R CB -0.023 30.098 30.300 -0.299 0.000 0.884 327 R HN 0.829 nan 8.270 nan 0.000 0.447 328 D N -1.743 118.624 120.400 -0.056 0.000 2.479 328 D HA 0.024 4.679 4.640 0.025 0.000 0.216 328 D C 0.123 176.453 176.300 0.049 0.000 1.110 328 D CA 0.057 54.047 54.000 -0.016 0.000 0.841 328 D CB 0.600 41.372 40.800 -0.046 0.000 1.040 328 D HN -0.042 nan 8.370 nan 0.000 0.505 329 S N 0.724 116.495 115.700 0.119 0.000 2.541 329 S HA 0.258 4.743 4.470 0.025 0.000 0.271 329 S C -0.614 174.092 174.600 0.177 0.000 1.133 329 S CA -0.477 57.840 58.200 0.195 0.000 0.876 329 S CB 1.895 65.279 63.200 0.306 0.000 1.105 329 S HN 0.056 nan 8.310 nan 0.000 0.470 330 D N 1.905 122.361 120.400 0.093 0.000 2.328 330 D HA 0.000 4.655 4.640 0.025 0.000 0.226 330 D C 0.655 176.845 176.300 -0.183 0.000 1.066 330 D CA 0.385 54.365 54.000 -0.032 0.000 0.861 330 D CB -0.430 40.328 40.800 -0.069 0.000 0.912 330 D HN 0.628 nan 8.370 nan 0.000 0.521 331 Y N -0.413 119.715 120.300 -0.287 0.000 2.583 331 Y HA 0.081 4.646 4.550 0.025 0.000 0.293 331 Y C 0.013 175.417 175.900 -0.827 0.000 1.157 331 Y CA 0.506 58.230 58.100 -0.626 0.000 1.315 331 Y CB -0.012 37.905 38.460 -0.905 0.000 1.021 331 Y HN -0.080 nan 8.280 nan 0.000 0.536 332 Y N -0.943 119.402 120.300 0.074 0.000 2.609 332 Y HA 0.438 5.003 4.550 0.025 0.000 0.342 332 Y C -0.474 175.424 175.900 -0.004 0.000 1.058 332 Y CA -1.843 56.276 58.100 0.031 0.000 1.055 332 Y CB 1.473 39.943 38.460 0.017 0.000 1.292 332 Y HN -0.098 nan 8.280 nan 0.000 0.476 333 D N -1.918 118.578 120.400 0.160 0.000 2.837 333 D HA 0.283 4.938 4.640 0.025 0.000 0.294 333 D C 0.036 176.370 176.300 0.057 0.000 1.158 333 D CA -0.657 53.389 54.000 0.077 0.000 1.073 333 D CB 0.226 41.050 40.800 0.041 0.000 1.419 333 D HN 0.274 nan 8.370 nan 0.000 0.584 334 N N -0.069 118.650 118.700 0.033 0.000 2.037 334 N HA -0.180 4.575 4.740 0.025 0.000 0.196 334 N C 1.211 176.742 175.510 0.035 0.000 1.034 334 N CA 1.545 54.611 53.050 0.025 0.000 0.861 334 N CB -0.232 38.268 38.487 0.023 0.000 1.039 334 N HN 0.550 nan 8.380 nan 0.000 0.427 335 E N 0.080 120.306 120.200 0.042 0.000 2.338 335 E HA -0.064 4.301 4.350 0.025 0.000 0.197 335 E C -0.423 176.211 176.600 0.057 0.000 1.007 335 E CA 0.301 56.730 56.400 0.048 0.000 0.849 335 E CB -0.018 29.708 29.700 0.043 0.000 0.774 335 E HN 0.409 nan 8.360 nan 0.000 0.506 336 D N 2.117 122.555 120.400 0.064 0.000 2.414 336 D HA 0.047 4.701 4.640 0.025 0.000 0.242 336 D C -2.085 174.232 176.300 0.028 0.000 1.129 336 D CA -1.065 52.977 54.000 0.070 0.000 0.885 336 D CB 0.548 41.423 40.800 0.125 0.000 1.198 336 D HN 0.024 nan 8.370 nan 0.000 0.437 337 P HA 0.163 nan 4.420 nan 0.000 0.276 337 P C -0.095 177.167 177.300 -0.063 0.000 1.243 337 P CA -0.317 62.804 63.100 0.035 0.000 0.768 337 P CB 0.754 32.500 31.700 0.077 0.000 0.856 338 L N 5.803 126.932 121.223 -0.156 0.000 2.452 338 L HA 0.214 4.569 4.340 0.025 0.000 0.267 338 L C -1.461 175.216 176.870 -0.322 0.000 1.188 338 L CA -1.607 52.983 54.840 -0.417 0.000 0.821 338 L CB 0.185 41.761 42.059 -0.806 0.000 1.102 338 L HN 0.303 nan 8.230 nan 0.000 0.470 339 P HA 0.122 nan 4.420 nan 0.000 0.214 339 P C 0.358 177.859 177.300 0.336 0.000 1.826 339 P CA -0.167 63.016 63.100 0.138 0.000 0.977 339 P CB -0.110 31.677 31.700 0.146 0.000 1.930 340 F N 1.093 121.291 119.950 0.414 0.000 2.134 340 F HA -0.175 4.367 4.527 0.025 0.000 0.299 340 F C 2.012 177.997 175.800 0.308 0.000 1.097 340 F CA 1.601 59.786 58.000 0.308 0.000 1.264 340 F CB -1.134 37.981 39.000 0.192 0.000 1.001 340 F HN 0.119 nan 8.300 nan 0.000 0.479 341 E N -0.144 120.336 120.200 0.465 0.000 2.153 341 E HA -0.226 4.139 4.350 0.025 0.000 0.194 341 E C 1.897 178.689 176.600 0.321 0.000 0.988 341 E CA 1.162 57.769 56.400 0.346 0.000 0.811 341 E CB -0.958 28.923 29.700 0.302 0.000 0.746 341 E HN 0.445 nan 8.360 nan 0.000 0.466 342 F N 0.212 120.269 119.950 0.178 0.000 2.126 342 F HA -0.251 4.291 4.527 0.025 0.000 0.299 342 F C 1.487 177.266 175.800 -0.034 0.000 1.096 342 F CA 1.457 59.405 58.000 -0.087 0.000 1.255 342 F CB -0.173 38.523 39.000 -0.506 0.000 0.997 342 F HN 0.005 nan 8.300 nan 0.000 0.479 343 Y N 0.029 120.435 120.300 0.176 0.000 2.519 343 Y HA 0.088 4.653 4.550 0.025 0.000 0.287 343 Y C 1.084 177.097 175.900 0.189 0.000 1.128 343 Y CA 0.375 58.559 58.100 0.140 0.000 1.282 343 Y CB -0.548 37.921 38.460 0.015 0.000 1.027 343 Y HN 0.029 nan 8.280 nan 0.000 0.551 344 E N 1.692 122.047 120.200 0.259 0.000 2.467 344 E HA 0.060 4.425 4.350 0.025 0.000 0.321 344 E C -0.391 176.281 176.600 0.119 0.000 1.388 344 E CA 0.170 56.676 56.400 0.177 0.000 1.508 344 E CB -0.254 29.535 29.700 0.148 0.000 1.250 344 E HN 0.224 nan 8.360 nan 0.000 0.500 345 K N -0.321 120.182 120.400 0.172 0.000 2.508 345 K HA 0.485 4.820 4.320 0.025 0.000 0.260 345 K C -0.171 176.520 176.600 0.152 0.000 0.949 345 K CA -0.651 55.657 56.287 0.034 0.000 0.834 345 K CB 2.036 34.384 32.500 -0.252 0.000 1.365 345 K HN 0.109 nan 8.250 nan 0.000 0.437 346 A N 0.787 123.621 122.820 0.023 0.000 2.799 346 A HA -0.199 4.136 4.320 0.025 0.000 0.287 346 A C 1.042 178.700 177.584 0.124 0.000 1.484 346 A CA 1.960 54.040 52.037 0.071 0.000 0.813 346 A CB -2.308 16.747 19.000 0.091 0.000 1.009 346 A HN 1.544 nan 8.150 nan 0.000 0.545 347 G N -3.636 105.221 108.800 0.094 0.000 2.205 347 G HA2 -0.238 3.736 3.960 0.025 0.000 0.261 347 G HA3 -0.238 3.736 3.960 0.025 0.000 0.261 347 G C 0.793 175.740 174.900 0.077 0.000 0.980 347 G CA 0.651 45.793 45.100 0.071 0.000 0.632 347 G HN 1.668 nan 8.290 nan 0.000 0.533 348 C N 0.559 119.943 119.300 0.139 0.000 2.563 348 C HA 0.707 5.182 4.460 0.025 0.000 0.358 348 C C 0.887 175.914 174.990 0.062 0.000 1.336 348 C CA 0.119 59.186 59.018 0.082 0.000 2.454 348 C CB 1.018 28.807 27.740 0.082 0.000 2.448 348 C HN 0.572 nan 8.230 nan 0.000 0.670 349 K N 0.156 120.544 120.400 -0.020 0.000 2.444 349 K HA 0.635 4.970 4.320 0.025 0.000 0.252 349 K C -0.659 175.838 176.600 -0.171 0.000 0.993 349 K CA -0.418 55.846 56.287 -0.039 0.000 0.847 349 K CB 1.435 33.893 32.500 -0.070 0.000 1.340 349 K HN 0.752 nan 8.250 nan 0.000 0.446 350 A N 2.287 124.958 122.820 -0.249 0.000 2.520 350 A HA 0.132 4.467 4.320 0.025 0.000 0.245 350 A C -1.533 175.573 177.584 -0.797 0.000 1.072 350 A CA -0.724 50.811 52.037 -0.837 0.000 0.761 350 A CB -0.381 18.038 19.000 -0.967 0.000 1.004 350 A HN 0.546 nan 8.150 nan 0.000 0.499 351 P HA -0.050 nan 4.420 nan 0.000 0.236 351 P C -0.254 176.898 177.300 -0.246 0.000 1.172 351 P CA 0.890 63.723 63.100 -0.445 0.000 0.759 351 P CB -0.445 31.045 31.700 -0.351 0.000 0.843 352 F N -1.099 118.783 119.950 -0.115 0.000 2.469 352 F HA 0.647 5.189 4.527 0.025 0.000 0.332 352 F C 0.377 176.232 175.800 0.091 0.000 1.103 352 F CA -1.600 56.389 58.000 -0.018 0.000 0.979 352 F CB 0.888 39.866 39.000 -0.036 0.000 1.137 352 F HN -0.204 nan 8.300 nan 0.000 0.463 353 E N 0.000 120.352 120.200 0.254 0.000 2.725 353 E HA 0.000 4.365 4.350 0.025 0.000 0.291 353 E CA 0.000 56.512 56.400 0.186 0.000 0.976 353 E CB 0.000 29.880 29.700 0.300 0.000 0.812 353 E HN 0.000 nan 8.360 nan 0.000 0.440