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 1xdy_1_B DATA FIRST_RESID 20 DATA SEQUENCE LEFSKPAAWQ NNLPLTPADK VSGYNNFYEF GLDKADPAAN AGSLKTDPWT DATA SEQUENCE LKISGEVAKP LTLDHDDLTR RFPLEERIYR MRCVEAWSMV VPWIGFPLHK DATA SEQUENCE LLALAEPTSN AKYVAFETIY APEQMPGQQD RFIGGGLKYP YVEGLRLDEA DATA SEQUENCE MHPLTLMTVG VYGKALPPQN GAPVRLIVPW KYGFKGIKSI VSIKLTRERP DATA SEQUENCE PTTWNLAAPD EYGFYANVNP YVDHPRWSQA TERFIGSGXX XXXQRQPTLL DATA SEQUENCE FNGYADQVAS LYRGLDL 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 20 L HA 0.000 nan 4.340 nan 0.000 0.249 20 L C 0.000 177.050 176.870 0.299 0.000 1.165 20 L CA 0.000 54.968 54.840 0.213 0.000 0.813 20 L CB 0.000 42.155 42.059 0.160 0.000 0.961 21 E N 0.646 120.969 120.200 0.205 0.000 2.266 21 E HA 0.627 4.973 4.350 -0.006 0.000 0.277 21 E C -1.677 175.077 176.600 0.256 0.000 1.018 21 E CA -0.174 56.278 56.400 0.087 0.000 0.840 21 E CB 1.401 31.117 29.700 0.026 0.000 1.082 21 E HN 0.371 nan 8.360 nan 0.000 0.395 22 F N -1.416 118.564 119.950 0.050 0.000 2.725 22 F HA 0.340 4.863 4.527 -0.006 0.000 0.311 22 F C -0.397 175.439 175.800 0.059 0.000 1.121 22 F CA -1.182 56.854 58.000 0.060 0.000 0.978 22 F CB 0.356 39.393 39.000 0.061 0.000 1.274 22 F HN 0.388 nan 8.300 nan 0.000 0.440 23 S N 0.797 116.646 115.700 0.249 0.000 2.607 23 S HA 0.670 5.137 4.470 -0.006 0.000 0.272 23 S C -0.556 174.207 174.600 0.272 0.000 1.166 23 S CA -0.798 57.501 58.200 0.165 0.000 1.021 23 S CB 1.205 64.488 63.200 0.139 0.000 1.113 23 S HN 0.749 nan 8.310 nan 0.000 0.531 24 K N 0.950 121.467 120.400 0.194 0.000 3.262 24 K HA 0.311 4.627 4.320 -0.006 0.000 0.166 24 K C -2.969 173.728 176.600 0.161 0.000 1.091 24 K CA -1.252 55.158 56.287 0.206 0.000 0.798 24 K CB 0.895 33.497 32.500 0.170 0.000 0.953 24 K HN 0.398 nan 8.250 nan 0.000 0.588 25 P HA -0.185 nan 4.420 nan 0.000 0.261 25 P C 0.717 178.000 177.300 -0.028 0.000 1.158 25 P CA 0.382 63.535 63.100 0.087 0.000 0.758 25 P CB 0.753 32.562 31.700 0.181 0.000 0.763 26 A N 4.332 127.101 122.820 -0.084 0.000 1.978 26 A HA -0.188 4.129 4.320 -0.006 0.000 0.220 26 A C 2.108 179.574 177.584 -0.196 0.000 1.170 26 A CA 2.013 53.991 52.037 -0.099 0.000 0.636 26 A CB -1.276 17.674 19.000 -0.083 0.000 0.810 26 A HN 0.586 nan 8.150 nan 0.000 0.448 27 A N -1.664 120.884 122.820 -0.454 0.000 2.067 27 A HA -0.057 4.260 4.320 -0.006 0.000 0.219 27 A C 1.627 178.864 177.584 -0.578 0.000 1.158 27 A CA 0.950 52.564 52.037 -0.706 0.000 0.661 27 A CB -0.726 17.541 19.000 -1.222 0.000 0.801 27 A HN 0.805 nan 8.150 nan 0.000 0.452 28 W N -1.287 120.076 121.300 0.106 0.000 3.123 28 W HA 0.439 5.095 4.660 -0.007 0.000 0.383 28 W C 0.583 177.143 176.519 0.068 0.000 1.102 28 W CA -0.692 56.715 57.345 0.104 0.000 1.865 28 W CB 0.428 29.914 29.460 0.043 0.000 1.111 28 W HN 0.133 nan 8.180 nan 0.000 0.621 29 Q N 2.456 122.364 119.800 0.181 0.000 2.282 29 Q HA 0.319 4.655 4.340 -0.006 0.000 0.260 29 Q C -0.320 175.740 176.000 0.100 0.000 0.964 29 Q CA -0.209 55.670 55.803 0.126 0.000 0.880 29 Q CB 0.991 29.777 28.738 0.081 0.000 1.286 29 Q HN 0.220 nan 8.270 nan 0.000 0.445 30 N N 0.451 119.207 118.700 0.093 0.000 3.364 30 N HA 0.375 5.112 4.740 -0.006 0.000 0.294 30 N C -1.119 174.422 175.510 0.051 0.000 1.562 30 N CA -0.767 52.325 53.050 0.071 0.000 0.862 30 N CB 0.541 39.083 38.487 0.092 0.000 1.691 30 N HN 0.348 nan 8.380 nan 0.000 0.572 31 N N -0.476 118.245 118.700 0.035 0.000 2.458 31 N HA 0.278 5.015 4.740 -0.006 0.000 0.274 31 N C -0.871 174.646 175.510 0.010 0.000 1.242 31 N CA -0.087 52.977 53.050 0.023 0.000 0.904 31 N CB 0.295 38.790 38.487 0.013 0.000 1.206 31 N HN 0.428 nan 8.380 nan 0.000 0.510 32 L N 2.290 123.524 121.223 0.018 0.000 2.305 32 L HA 0.335 4.671 4.340 -0.006 0.000 0.281 32 L C -1.684 175.190 176.870 0.007 0.000 1.085 32 L CA -1.563 53.273 54.840 -0.007 0.000 0.813 32 L CB 0.454 42.521 42.059 0.014 0.000 1.157 32 L HN -0.110 nan 8.230 nan 0.000 0.436 33 P HA 0.048 nan 4.420 nan 0.000 0.264 33 P C -0.619 176.763 177.300 0.137 0.000 1.193 33 P CA 0.068 63.190 63.100 0.037 0.000 0.763 33 P CB 0.620 32.318 31.700 -0.004 0.000 0.810 34 L N 2.461 123.774 121.223 0.150 0.000 2.418 34 L HA 0.245 4.582 4.340 -0.006 0.000 0.265 34 L C 1.142 178.152 176.870 0.233 0.000 1.143 34 L CA -0.317 54.628 54.840 0.176 0.000 0.809 34 L CB 0.342 42.486 42.059 0.141 0.000 1.124 34 L HN 0.313 nan 8.230 nan 0.000 0.456 35 T N 3.184 117.852 114.554 0.190 0.000 2.780 35 T HA 0.226 4.572 4.350 -0.006 0.000 0.294 35 T C -2.275 172.490 174.700 0.108 0.000 0.949 35 T CA -0.976 61.164 62.100 0.067 0.000 1.074 35 T CB 0.835 69.672 68.868 -0.052 0.000 0.910 35 T HN 0.384 nan 8.240 nan 0.000 0.501 36 P HA 0.050 nan 4.420 nan 0.000 0.264 36 P C 0.583 177.838 177.300 -0.075 0.000 1.183 36 P CA -0.060 63.017 63.100 -0.039 0.000 0.763 36 P CB 0.535 32.187 31.700 -0.079 0.000 0.807 37 A N 3.985 126.611 122.820 -0.323 0.000 1.986 37 A HA -0.248 4.068 4.320 -0.006 0.000 0.220 37 A C 1.680 179.170 177.584 -0.156 0.000 1.171 37 A CA 2.268 54.078 52.037 -0.378 0.000 0.640 37 A CB -1.347 17.082 19.000 -0.951 0.000 0.811 37 A HN 0.659 nan 8.150 nan 0.000 0.451 38 D N -0.776 119.533 120.400 -0.152 0.000 2.224 38 D HA -0.124 4.512 4.640 -0.006 0.000 0.205 38 D C 1.727 177.989 176.300 -0.063 0.000 0.965 38 D CA 1.361 55.304 54.000 -0.095 0.000 0.852 38 D CB -0.139 40.604 40.800 -0.094 0.000 0.947 38 D HN 0.468 nan 8.370 nan 0.000 0.494 39 K N 0.130 120.485 120.400 -0.076 0.000 2.262 39 K HA 0.081 4.398 4.320 -0.006 0.000 0.200 39 K C 1.852 178.435 176.600 -0.028 0.000 1.049 39 K CA 0.281 56.518 56.287 -0.082 0.000 0.979 39 K CB 0.313 32.708 32.500 -0.175 0.000 0.773 39 K HN 0.052 nan 8.250 nan 0.000 0.474 40 V N 0.915 120.827 119.914 -0.003 0.000 2.759 40 V HA -0.119 3.997 4.120 -0.006 0.000 0.256 40 V C 1.087 177.227 176.094 0.076 0.000 1.080 40 V CA 1.545 63.872 62.300 0.046 0.000 1.101 40 V CB 0.083 31.941 31.823 0.058 0.000 0.698 40 V HN 0.149 nan 8.190 nan 0.000 0.477 41 S N -0.719 115.009 115.700 0.048 0.000 2.754 41 S HA 0.388 4.855 4.470 -0.006 0.000 0.247 41 S C 1.235 175.855 174.600 0.032 0.000 1.031 41 S CA 0.427 58.658 58.200 0.052 0.000 1.014 41 S CB 1.135 64.358 63.200 0.037 0.000 0.918 41 S HN 0.587 nan 8.310 nan 0.000 0.519 42 G N -0.060 108.762 108.800 0.035 0.000 2.989 42 G HA2 0.197 4.153 3.960 -0.006 0.000 0.221 42 G HA3 0.197 4.153 3.960 -0.006 0.000 0.221 42 G C -0.313 174.624 174.900 0.061 0.000 1.050 42 G CA -0.080 45.037 45.100 0.027 0.000 0.913 42 G HN 0.443 nan 8.290 nan 0.000 0.587 43 Y N 2.344 122.583 120.300 -0.102 0.000 2.686 43 Y HA 0.559 5.105 4.550 -0.006 0.000 0.331 43 Y C -0.748 175.082 175.900 -0.117 0.000 0.996 43 Y CA -1.028 56.965 58.100 -0.177 0.000 1.293 43 Y CB 0.377 38.638 38.460 -0.332 0.000 1.092 43 Y HN 0.096 nan 8.280 nan 0.000 0.524 44 N N 2.356 120.986 118.700 -0.116 0.000 2.509 44 N HA 0.444 5.180 4.740 -0.006 0.000 0.280 44 N C -1.842 173.730 175.510 0.102 0.000 1.306 44 N CA -1.203 51.882 53.050 0.058 0.000 0.782 44 N CB 1.031 39.609 38.487 0.151 0.000 1.493 44 N HN 0.329 nan 8.380 nan 0.000 0.498 45 N N 0.368 119.216 118.700 0.247 0.000 2.531 45 N HA 0.422 5.159 4.740 -0.006 0.000 0.268 45 N C -1.840 173.893 175.510 0.373 0.000 1.023 45 N CA -0.330 52.923 53.050 0.338 0.000 0.896 45 N CB 0.938 39.604 38.487 0.297 0.000 1.233 45 N HN 0.516 nan 8.380 nan 0.000 0.512 46 F N 3.072 123.230 119.950 0.347 0.000 3.065 46 F HA 0.133 4.657 4.527 -0.005 0.000 0.383 46 F C -0.213 175.853 175.800 0.443 0.000 1.259 46 F CA -0.608 57.587 58.000 0.326 0.000 1.217 46 F CB 0.397 39.588 39.000 0.319 0.000 2.042 46 F HN 0.437 nan 8.300 nan 0.000 0.641 47 Y N 0.991 121.571 120.300 0.466 0.000 2.365 47 Y HA -0.228 4.319 4.550 -0.005 0.000 0.287 47 Y C 1.849 177.832 175.900 0.138 0.000 1.162 47 Y CA 1.351 59.638 58.100 0.311 0.000 1.260 47 Y CB -0.539 38.138 38.460 0.361 0.000 0.976 47 Y HN 0.496 nan 8.280 nan 0.000 0.548 48 E N -1.338 118.961 120.200 0.165 0.000 2.409 48 E HA -0.094 4.253 4.350 -0.006 0.000 0.198 48 E C 0.509 176.637 176.600 -0.787 0.000 1.024 48 E CA 0.825 56.925 56.400 -0.501 0.000 0.861 48 E CB -0.349 28.920 29.700 -0.718 0.000 0.788 48 E HN 0.453 nan 8.360 nan 0.000 0.521 49 F N -0.691 119.138 119.950 -0.202 0.000 2.791 49 F HA 0.415 4.938 4.527 -0.006 0.000 0.316 49 F C 0.617 176.355 175.800 -0.104 0.000 1.134 49 F CA -0.145 57.735 58.000 -0.199 0.000 1.222 49 F CB 1.217 40.049 39.000 -0.281 0.000 1.034 49 F HN -0.035 nan 8.300 nan 0.000 0.516 50 G N 0.225 109.043 108.800 0.029 0.000 2.617 50 G HA2 -0.151 3.806 3.960 -0.006 0.000 0.686 50 G HA3 -0.151 3.806 3.960 -0.006 0.000 0.686 50 G C 0.200 175.020 174.900 -0.134 0.000 1.214 50 G CA -0.891 44.181 45.100 -0.046 0.000 0.796 50 G HN 0.120 nan 8.290 nan 0.000 0.654 51 L N 0.188 121.229 121.223 -0.304 0.000 2.156 51 L HA 0.071 4.407 4.340 -0.006 0.000 0.208 51 L C 1.153 177.918 176.870 -0.174 0.000 1.095 51 L CA 0.727 55.290 54.840 -0.461 0.000 0.770 51 L CB -0.414 41.344 42.059 -0.502 0.000 0.914 51 L HN 0.514 nan 8.230 nan 0.000 0.439 52 D N 0.527 120.873 120.400 -0.091 0.000 2.399 52 D HA 0.004 4.640 4.640 -0.006 0.000 0.241 52 D C 1.117 177.379 176.300 -0.064 0.000 1.133 52 D CA -0.056 53.908 54.000 -0.059 0.000 0.890 52 D CB 0.899 41.678 40.800 -0.035 0.000 1.201 52 D HN -0.111 nan 8.370 nan 0.000 0.432 53 K N 1.285 121.598 120.400 -0.146 0.000 2.152 53 K HA -0.144 4.172 4.320 -0.006 0.000 0.206 53 K C 1.503 178.016 176.600 -0.146 0.000 1.048 53 K CA 0.962 57.080 56.287 -0.282 0.000 0.933 53 K CB -0.196 31.926 32.500 -0.630 0.000 0.721 53 K HN 0.455 nan 8.250 nan 0.000 0.447 54 A N 1.211 123.983 122.820 -0.080 0.000 2.132 54 A HA -0.062 4.255 4.320 -0.006 0.000 0.213 54 A C 1.506 179.076 177.584 -0.024 0.000 1.154 54 A CA 0.706 52.720 52.037 -0.038 0.000 0.753 54 A CB -0.020 18.965 19.000 -0.026 0.000 0.826 54 A HN 0.118 nan 8.150 nan 0.000 0.469 55 D N 0.698 121.091 120.400 -0.013 0.000 2.133 55 D HA -0.124 4.513 4.640 -0.006 0.000 0.195 55 D C -0.503 175.795 176.300 -0.004 0.000 0.997 55 D CA 1.636 55.638 54.000 0.002 0.000 0.840 55 D CB -1.556 39.257 40.800 0.022 0.000 0.947 55 D HN 0.300 nan 8.370 nan 0.000 0.452 56 P HA -0.095 nan 4.420 nan 0.000 0.215 56 P C 1.319 178.528 177.300 -0.152 0.000 1.157 56 P CA 2.033 65.111 63.100 -0.038 0.000 0.868 56 P CB -0.082 31.713 31.700 0.159 0.000 0.788 57 A N 0.042 122.822 122.820 -0.067 0.000 1.908 57 A HA -0.157 4.160 4.320 -0.006 0.000 0.218 57 A C 2.264 179.788 177.584 -0.101 0.000 1.181 57 A CA 2.279 54.272 52.037 -0.074 0.000 0.627 57 A CB -1.651 17.328 19.000 -0.034 0.000 0.818 57 A HN 0.218 nan 8.150 nan 0.000 0.445 58 A N -1.295 121.474 122.820 -0.085 0.000 2.169 58 A HA 0.046 4.362 4.320 -0.006 0.000 0.212 58 A C 1.567 179.091 177.584 -0.099 0.000 1.153 58 A CA 1.203 53.194 52.037 -0.076 0.000 0.756 58 A CB -0.173 18.800 19.000 -0.046 0.000 0.813 58 A HN 0.558 nan 8.150 nan 0.000 0.471 59 N N -1.219 117.382 118.700 -0.165 0.000 2.325 59 N HA 0.114 4.850 4.740 -0.006 0.000 0.220 59 N C 1.551 176.808 175.510 -0.422 0.000 1.176 59 N CA 0.826 53.772 53.050 -0.174 0.000 0.861 59 N CB -0.174 38.295 38.487 -0.030 0.000 1.230 59 N HN 0.296 nan 8.380 nan 0.000 0.479 60 A N 1.032 123.353 122.820 -0.831 0.000 2.131 60 A HA 0.004 4.321 4.320 -0.006 0.000 0.220 60 A C 2.126 179.372 177.584 -0.563 0.000 1.158 60 A CA 1.737 52.948 52.037 -1.376 0.000 0.665 60 A CB -1.038 17.308 19.000 -1.090 0.000 0.795 60 A HN 0.301 nan 8.150 nan 0.000 0.460 61 G N -0.071 108.545 108.800 -0.307 0.000 2.498 61 G HA2 -0.098 3.859 3.960 -0.006 0.000 0.219 61 G HA3 -0.098 3.859 3.960 -0.006 0.000 0.219 61 G C 1.529 176.381 174.900 -0.080 0.000 1.119 61 G CA 1.228 46.239 45.100 -0.147 0.000 0.766 61 G HN 0.870 nan 8.290 nan 0.000 0.552 62 S N -0.616 115.046 115.700 -0.064 0.000 2.631 62 S HA 0.302 4.769 4.470 -0.006 0.000 0.217 62 S C 0.653 175.292 174.600 0.065 0.000 0.958 62 S CA -0.386 57.821 58.200 0.012 0.000 0.920 62 S CB 0.138 63.359 63.200 0.035 0.000 0.776 62 S HN 0.113 nan 8.310 nan 0.000 0.517 63 L N 2.456 123.726 121.223 0.079 0.000 2.265 63 L HA 0.472 4.808 4.340 -0.006 0.000 0.289 63 L C -0.625 176.324 176.870 0.132 0.000 1.033 63 L CA -0.202 54.733 54.840 0.157 0.000 0.814 63 L CB 1.141 43.375 42.059 0.292 0.000 1.203 63 L HN 0.142 nan 8.230 nan 0.000 0.423 64 K N 3.561 124.042 120.400 0.135 0.000 2.294 64 K HA 0.064 4.380 4.320 -0.006 0.000 0.288 64 K C 1.111 177.846 176.600 0.225 0.000 1.072 64 K CA 0.101 56.462 56.287 0.124 0.000 0.960 64 K CB 0.445 32.997 32.500 0.087 0.000 1.043 64 K HN 0.672 nan 8.250 nan 0.000 0.455 65 T N -1.571 113.074 114.554 0.151 0.000 3.081 65 T HA -0.057 4.290 4.350 -0.006 0.000 0.250 65 T C 1.116 175.809 174.700 -0.011 0.000 1.100 65 T CA 0.132 62.321 62.100 0.147 0.000 1.038 65 T CB 0.213 69.055 68.868 -0.043 0.000 0.962 65 T HN 0.353 nan 8.240 nan 0.000 0.516 66 D N 2.738 123.062 120.400 -0.126 0.000 2.096 66 D HA 0.039 4.676 4.640 -0.006 0.000 0.214 66 D C -1.570 174.634 176.300 -0.160 0.000 0.974 66 D CA 0.099 53.844 54.000 -0.425 0.000 0.890 66 D CB -0.697 39.957 40.800 -0.244 0.000 1.016 66 D HN 0.249 nan 8.370 nan 0.000 0.447 67 P HA -0.000 nan 4.420 nan 0.000 0.265 67 P C -0.650 176.775 177.300 0.209 0.000 1.222 67 P CA 0.193 63.352 63.100 0.099 0.000 0.767 67 P CB -0.019 31.716 31.700 0.058 0.000 0.801 68 W N 3.174 124.517 121.300 0.072 0.000 2.950 68 W HA 0.386 5.043 4.660 -0.006 0.000 0.340 68 W C -1.375 175.216 176.519 0.121 0.000 1.139 68 W CA -0.449 56.961 57.345 0.109 0.000 1.188 68 W CB 2.868 32.432 29.460 0.173 0.000 1.426 68 W HN 0.096 nan 8.180 nan 0.000 0.531 69 T N 5.306 119.713 114.554 -0.246 0.000 2.879 69 T HA 0.442 4.788 4.350 -0.006 0.000 0.290 69 T C -1.069 173.634 174.700 0.006 0.000 0.993 69 T CA -0.491 61.580 62.100 -0.048 0.000 0.975 69 T CB 1.352 70.156 68.868 -0.106 0.000 0.981 69 T HN 0.355 nan 8.240 nan 0.000 0.439 70 L N 3.674 125.019 121.223 0.202 0.000 2.342 70 L HA 0.615 4.952 4.340 -0.006 0.000 0.276 70 L C -0.522 176.438 176.870 0.149 0.000 0.997 70 L CA -0.753 54.230 54.840 0.237 0.000 0.838 70 L CB 1.139 43.404 42.059 0.343 0.000 1.224 70 L HN 0.481 nan 8.230 nan 0.000 0.416 71 K N 5.711 126.171 120.400 0.100 0.000 2.235 71 K HA 0.517 4.834 4.320 -0.006 0.000 0.266 71 K C -1.007 175.626 176.600 0.055 0.000 0.980 71 K CA -0.683 55.645 56.287 0.068 0.000 0.849 71 K CB 1.147 33.670 32.500 0.038 0.000 1.098 71 K HN 0.468 nan 8.250 nan 0.000 0.445 72 I N 4.001 124.604 120.570 0.053 0.000 2.336 72 I HA 0.265 4.432 4.170 -0.006 0.000 0.292 72 I C 0.245 176.374 176.117 0.021 0.000 0.991 72 I CA -0.162 61.157 61.300 0.031 0.000 1.227 72 I CB 0.583 38.615 38.000 0.053 0.000 1.366 72 I HN 0.852 nan 8.210 nan 0.000 0.466 73 S N 3.444 119.146 115.700 0.003 0.000 2.929 73 S HA 0.953 5.419 4.470 -0.006 0.000 0.311 73 S C 0.121 174.721 174.600 0.000 0.000 1.213 73 S CA -0.136 58.067 58.200 0.006 0.000 0.908 73 S CB 1.649 64.853 63.200 0.007 0.000 1.287 73 S HN 1.282 nan 8.310 nan 0.000 0.594 74 G N 1.066 109.868 108.800 0.004 0.000 2.496 74 G HA2 -0.153 3.804 3.960 -0.006 0.000 0.243 74 G HA3 -0.153 3.804 3.960 -0.006 0.000 0.243 74 G C -0.403 174.504 174.900 0.012 0.000 1.176 74 G CA 0.306 45.410 45.100 0.006 0.000 0.940 74 G HN 1.030 nan 8.290 nan 0.000 0.573 75 E N 0.525 120.735 120.200 0.016 0.000 2.222 75 E HA 0.515 4.861 4.350 -0.006 0.000 0.312 75 E C -0.016 176.596 176.600 0.019 0.000 1.263 75 E CA 0.187 56.599 56.400 0.019 0.000 1.356 75 E CB -0.061 29.654 29.700 0.025 0.000 1.180 75 E HN 0.656 nan 8.360 nan 0.000 0.494 76 V N 1.050 120.975 119.914 0.018 0.000 2.962 76 V HA 0.524 4.641 4.120 -0.006 0.000 0.313 76 V C 0.807 176.914 176.094 0.021 0.000 1.099 76 V CA -0.160 62.153 62.300 0.022 0.000 0.971 76 V CB 1.978 33.815 31.823 0.024 0.000 1.028 76 V HN 0.443 nan 8.190 nan 0.000 0.430 77 A N 2.604 125.438 122.820 0.024 0.000 1.984 77 A HA 0.205 4.521 4.320 -0.006 0.000 0.214 77 A C 0.907 178.504 177.584 0.023 0.000 1.173 77 A CA 0.787 52.837 52.037 0.022 0.000 0.673 77 A CB 0.091 19.104 19.000 0.022 0.000 0.830 77 A HN 0.685 nan 8.150 nan 0.000 0.453 78 K N 1.057 121.474 120.400 0.028 0.000 2.687 78 K HA 0.271 4.588 4.320 -0.006 0.000 0.197 78 K C -3.003 173.617 176.600 0.034 0.000 1.049 78 K CA -1.865 54.440 56.287 0.029 0.000 1.030 78 K CB 1.727 34.245 32.500 0.031 0.000 1.261 78 K HN 0.236 nan 8.250 nan 0.000 0.565 79 P HA 0.091 nan 4.420 nan 0.000 0.269 79 P C -0.426 176.896 177.300 0.037 0.000 1.215 79 P CA -0.125 62.994 63.100 0.033 0.000 0.780 79 P CB 0.864 32.579 31.700 0.025 0.000 0.898 80 L N -1.966 119.285 121.223 0.047 0.000 2.656 80 L HA 0.897 5.234 4.340 -0.006 0.000 0.252 80 L C -0.874 176.033 176.870 0.062 0.000 1.129 80 L CA -0.866 54.005 54.840 0.052 0.000 0.962 80 L CB 1.581 43.676 42.059 0.061 0.000 1.565 80 L HN 0.387 nan 8.230 nan 0.000 0.389 81 T N 0.302 114.898 114.554 0.069 0.000 3.041 81 T HA 0.708 5.055 4.350 -0.006 0.000 0.321 81 T C -1.842 172.917 174.700 0.100 0.000 1.184 81 T CA -0.302 61.847 62.100 0.083 0.000 1.050 81 T CB 1.403 70.308 68.868 0.062 0.000 1.159 81 T HN 0.521 nan 8.240 nan 0.000 0.469 82 L N 4.804 126.110 121.223 0.140 0.000 2.334 82 L HA 0.600 4.937 4.340 -0.006 0.000 0.276 82 L C 0.256 177.237 176.870 0.185 0.000 1.014 82 L CA -0.504 54.431 54.840 0.158 0.000 0.815 82 L CB 1.728 43.913 42.059 0.210 0.000 1.268 82 L HN 0.830 nan 8.230 nan 0.000 0.428 83 D N -1.314 119.184 120.400 0.163 0.000 2.478 83 D HA 0.142 4.778 4.640 -0.006 0.000 0.263 83 D C 1.028 177.482 176.300 0.256 0.000 1.153 83 D CA -0.294 53.828 54.000 0.202 0.000 1.038 83 D CB 0.304 41.193 40.800 0.149 0.000 1.120 83 D HN 0.570 nan 8.370 nan 0.000 0.564 84 H N -1.016 118.177 119.070 0.205 0.000 2.426 84 H HA -0.128 4.424 4.556 -0.006 0.000 0.298 84 H C 0.729 176.133 175.328 0.128 0.000 1.107 84 H CA 2.108 58.271 56.048 0.191 0.000 1.298 84 H CB 0.105 29.979 29.762 0.186 0.000 1.377 84 H HN 0.379 nan 8.280 nan 0.000 0.519 85 D N -0.421 119.993 120.400 0.024 0.000 2.183 85 D HA -0.095 4.542 4.640 -0.006 0.000 0.205 85 D C 1.465 177.748 176.300 -0.028 0.000 0.962 85 D CA 0.774 54.745 54.000 -0.049 0.000 0.849 85 D CB -0.100 40.715 40.800 0.026 0.000 0.978 85 D HN 0.425 nan 8.370 nan 0.000 0.488 86 D N 1.155 121.568 120.400 0.021 0.000 2.190 86 D HA -0.124 4.512 4.640 -0.006 0.000 0.200 86 D C 2.356 178.684 176.300 0.047 0.000 0.992 86 D CA 0.374 54.383 54.000 0.015 0.000 0.854 86 D CB -0.296 40.534 40.800 0.050 0.000 0.936 86 D HN 0.236 nan 8.370 nan 0.000 0.462 87 L N 0.229 121.501 121.223 0.082 0.000 1.971 87 L HA -0.194 4.142 4.340 -0.006 0.000 0.215 87 L C 2.170 179.131 176.870 0.151 0.000 1.072 87 L CA 1.865 56.800 54.840 0.158 0.000 0.758 87 L CB -1.078 41.035 42.059 0.089 0.000 0.889 87 L HN 0.164 nan 8.230 nan 0.000 0.433 88 T N -3.424 111.160 114.554 0.049 0.000 3.278 88 T HA 0.223 4.570 4.350 -0.006 0.000 0.251 88 T C 1.274 175.999 174.700 0.042 0.000 1.039 88 T CA -0.188 61.953 62.100 0.068 0.000 0.935 88 T CB 0.204 69.090 68.868 0.030 0.000 1.034 88 T HN 0.329 nan 8.240 nan 0.000 0.575 89 R N -0.550 119.952 120.500 0.005 0.000 2.840 89 R HA 0.376 4.713 4.340 -0.006 0.000 0.173 89 R C 2.102 178.334 176.300 -0.113 0.000 0.791 89 R CA -0.508 55.573 56.100 -0.032 0.000 1.069 89 R CB -0.269 30.009 30.300 -0.036 0.000 1.537 89 R HN 0.058 nan 8.270 nan 0.000 0.609 90 R N 0.945 121.329 120.500 -0.194 0.000 2.174 90 R HA -0.066 4.271 4.340 -0.006 0.000 0.253 90 R C -0.432 175.381 176.300 -0.812 0.000 1.165 90 R CA 1.617 57.413 56.100 -0.507 0.000 0.984 90 R CB -0.149 29.789 30.300 -0.604 0.000 0.873 90 R HN -0.019 nan 8.270 nan 0.000 0.456 91 F N -0.781 118.981 119.950 -0.313 0.000 2.588 91 F HA 0.435 4.958 4.527 -0.006 0.000 0.314 91 F C -2.058 173.648 175.800 -0.156 0.000 1.069 91 F CA -3.161 54.659 58.000 -0.299 0.000 0.931 91 F CB 1.490 40.131 39.000 -0.598 0.000 1.260 91 F HN -0.157 nan 8.300 nan 0.000 0.465 92 P HA 0.167 nan 4.420 nan 0.000 0.271 92 P C -0.817 176.596 177.300 0.189 0.000 1.233 92 P CA -0.072 63.109 63.100 0.134 0.000 0.764 92 P CB 0.821 32.595 31.700 0.123 0.000 0.825 93 L N 3.658 125.003 121.223 0.202 0.000 2.436 93 L HA 0.285 4.621 4.340 -0.006 0.000 0.265 93 L C 1.208 178.221 176.870 0.238 0.000 1.168 93 L CA 0.513 55.496 54.840 0.239 0.000 0.815 93 L CB -0.176 42.026 42.059 0.237 0.000 1.109 93 L HN 0.449 nan 8.230 nan 0.000 0.462 94 E N 0.330 120.642 120.200 0.186 0.000 2.433 94 E HA 0.463 4.810 4.350 -0.006 0.000 0.273 94 E C -1.265 175.374 176.600 0.064 0.000 0.950 94 E CA -0.891 55.623 56.400 0.191 0.000 0.796 94 E CB 2.363 32.177 29.700 0.190 0.000 1.330 94 E HN 0.449 nan 8.360 nan 0.000 0.455 95 E N 1.666 121.923 120.200 0.094 0.000 2.187 95 E HA 0.344 4.690 4.350 -0.006 0.000 0.268 95 E C -1.160 175.413 176.600 -0.045 0.000 0.896 95 E CA -0.591 55.762 56.400 -0.080 0.000 0.766 95 E CB 1.062 30.733 29.700 -0.048 0.000 1.142 95 E HN 0.374 nan 8.360 nan 0.000 0.408 96 R N 4.430 124.793 120.500 -0.228 0.000 2.575 96 R HA 0.449 4.785 4.340 -0.006 0.000 0.293 96 R C -0.314 175.780 176.300 -0.343 0.000 0.983 96 R CA -0.708 55.191 56.100 -0.335 0.000 0.887 96 R CB 1.601 31.320 30.300 -0.969 0.000 1.184 96 R HN 0.510 nan 8.270 nan 0.000 0.445 97 I N 4.346 124.866 120.570 -0.084 0.000 2.256 97 I HA 0.208 4.375 4.170 -0.006 0.000 0.294 97 I C -0.252 176.016 176.117 0.252 0.000 1.127 97 I CA -0.116 61.182 61.300 -0.003 0.000 1.247 97 I CB -0.097 37.931 38.000 0.046 0.000 1.460 97 I HN 0.413 nan 8.210 nan 0.000 0.511 98 Y N 5.224 125.621 120.300 0.161 0.000 2.403 98 Y HA 0.491 5.037 4.550 -0.006 0.000 0.323 98 Y C 0.762 176.822 175.900 0.266 0.000 1.226 98 Y CA -1.375 56.894 58.100 0.281 0.000 1.235 98 Y CB 1.544 40.196 38.460 0.321 0.000 1.248 98 Y HN 0.490 nan 8.280 nan 0.000 0.489 99 R N 2.182 122.981 120.500 0.498 0.000 2.486 99 R HA 0.521 4.858 4.340 -0.006 0.000 0.286 99 R C -1.046 175.452 176.300 0.330 0.000 0.999 99 R CA -0.847 55.471 56.100 0.362 0.000 0.993 99 R CB 1.454 31.931 30.300 0.295 0.000 1.084 99 R HN 0.504 nan 8.270 nan 0.000 0.487 100 M N 3.031 122.809 119.600 0.297 0.000 2.078 100 M HA 0.273 4.749 4.480 -0.006 0.000 0.320 100 M C -1.234 175.135 176.300 0.115 0.000 0.969 100 M CA -0.987 54.447 55.300 0.223 0.000 0.929 100 M CB 1.469 34.276 32.600 0.345 0.000 1.504 100 M HN 0.707 nan 8.290 nan 0.000 0.419 101 R N 4.031 124.544 120.500 0.021 0.000 2.246 101 R HA 0.379 4.715 4.340 -0.006 0.000 0.332 101 R C -1.094 175.110 176.300 -0.161 0.000 0.974 101 R CA -0.173 55.911 56.100 -0.026 0.000 0.837 101 R CB 0.492 30.835 30.300 0.071 0.000 1.145 101 R HN 0.788 nan 8.270 nan 0.000 0.467 102 C N 4.393 123.379 119.300 -0.523 0.000 2.539 102 C HA 0.236 4.692 4.460 -0.006 0.000 0.392 102 C C 2.050 176.776 174.990 -0.439 0.000 1.269 102 C CA -0.557 58.051 59.018 -0.683 0.000 2.250 102 C CB 0.561 27.348 27.740 -1.588 0.000 2.584 102 C HN 0.860 nan 8.230 nan 0.000 0.589 103 V N 3.809 123.534 119.914 -0.315 0.000 2.453 103 V HA -0.152 3.965 4.120 -0.006 0.000 0.252 103 V C 2.158 178.202 176.094 -0.084 0.000 1.068 103 V CA 2.504 64.594 62.300 -0.351 0.000 1.070 103 V CB -0.609 31.160 31.823 -0.090 0.000 0.664 103 V HN 0.997 nan 8.190 nan 0.000 0.461 104 E N 0.195 120.251 120.200 -0.241 0.000 2.515 104 E HA 0.167 4.513 4.350 -0.006 0.000 0.201 104 E C 1.023 177.369 176.600 -0.423 0.000 1.071 104 E CA 0.539 56.690 56.400 -0.416 0.000 0.880 104 E CB -0.283 29.243 29.700 -0.290 0.000 0.828 104 E HN 0.737 nan 8.360 nan 0.000 0.540 105 A N 0.694 123.369 122.820 -0.242 0.000 3.009 105 A HA -0.135 4.182 4.320 -0.006 0.000 0.264 105 A C -0.274 177.338 177.584 0.045 0.000 1.408 105 A CA 0.901 52.886 52.037 -0.087 0.000 0.789 105 A CB -2.420 16.525 19.000 -0.091 0.000 1.040 105 A HN 0.525 nan 8.150 nan 0.000 0.576 106 W N -0.840 120.462 121.300 0.004 0.000 2.950 106 W HA 0.777 5.434 4.660 -0.005 0.000 0.340 106 W C -0.168 176.391 176.519 0.066 0.000 1.139 106 W CA -0.289 57.068 57.345 0.020 0.000 1.188 106 W CB 1.208 30.683 29.460 0.025 0.000 1.426 106 W HN 1.052 nan 8.180 nan 0.000 0.531 107 S N 1.930 117.929 115.700 0.498 0.000 2.651 107 S HA 0.858 5.324 4.470 -0.006 0.000 0.279 107 S C -0.897 173.930 174.600 0.378 0.000 1.148 107 S CA -1.001 57.444 58.200 0.407 0.000 0.837 107 S CB 2.696 66.089 63.200 0.322 0.000 1.138 107 S HN 0.620 nan 8.310 nan 0.000 0.478 108 M N 0.549 120.372 119.600 0.372 0.000 2.716 108 M HA 0.616 5.093 4.480 -0.006 0.000 0.278 108 M C -1.716 174.808 176.300 0.373 0.000 1.281 108 M CA -0.901 54.562 55.300 0.273 0.000 0.814 108 M CB 2.453 35.183 32.600 0.217 0.000 1.719 108 M HN 0.502 nan 8.290 nan 0.000 0.457 109 V N 1.704 121.808 119.914 0.316 0.000 2.483 109 V HA 0.680 4.796 4.120 -0.006 0.000 0.297 109 V C -1.118 174.976 176.094 0.001 0.000 1.027 109 V CA -0.646 61.784 62.300 0.217 0.000 0.855 109 V CB 2.057 34.026 31.823 0.243 0.000 0.995 109 V HN 0.612 nan 8.190 nan 0.000 0.424 110 V N 6.719 126.524 119.914 -0.182 0.000 2.686 110 V HA 0.470 4.587 4.120 -0.006 0.000 0.306 110 V C -2.449 173.163 176.094 -0.802 0.000 1.065 110 V CA -1.647 60.272 62.300 -0.636 0.000 0.894 110 V CB 3.082 34.233 31.823 -1.120 0.000 1.004 110 V HN 0.741 nan 8.190 nan 0.000 0.424 111 P HA 0.133 nan 4.420 nan 0.000 0.238 111 P C -0.549 176.382 177.300 -0.615 0.000 1.794 111 P CA -0.268 62.450 63.100 -0.636 0.000 1.088 111 P CB -0.148 31.164 31.700 -0.647 0.000 1.923 112 W N 2.856 123.955 121.300 -0.336 0.000 2.112 112 W HA 0.308 4.964 4.660 -0.006 0.000 0.349 112 W C 0.815 177.107 176.519 -0.377 0.000 1.289 112 W CA -0.445 56.705 57.345 -0.325 0.000 1.256 112 W CB 0.467 29.744 29.460 -0.306 0.000 1.148 112 W HN 0.141 nan 8.180 nan 0.000 0.590 113 I N 2.306 122.844 120.570 -0.053 0.000 2.478 113 I HA 0.691 4.857 4.170 -0.006 0.000 0.287 113 I C 0.452 176.506 176.117 -0.105 0.000 1.042 113 I CA -0.337 60.843 61.300 -0.200 0.000 1.067 113 I CB 1.310 39.089 38.000 -0.369 0.000 1.233 113 I HN 0.644 nan 8.210 nan 0.000 0.431 114 G N 5.531 114.280 108.800 -0.086 0.000 2.450 114 G HA2 0.527 4.484 3.960 -0.006 0.000 0.273 114 G HA3 0.527 4.484 3.960 -0.006 0.000 0.273 114 G C -1.872 173.054 174.900 0.044 0.000 1.221 114 G CA -0.560 44.503 45.100 -0.062 0.000 0.900 114 G HN 0.483 nan 8.290 nan 0.000 0.483 115 F N -0.823 119.044 119.950 -0.138 0.000 2.578 115 F HA 0.805 5.328 4.527 -0.007 0.000 0.311 115 F C -2.652 173.000 175.800 -0.246 0.000 1.094 115 F CA -2.924 54.976 58.000 -0.167 0.000 0.923 115 F CB 1.844 40.731 39.000 -0.189 0.000 1.230 115 F HN 0.360 nan 8.300 nan 0.000 0.450 116 P HA -0.058 nan 4.420 nan 0.000 0.264 116 P C 0.667 177.772 177.300 -0.326 0.000 1.193 116 P CA -0.116 62.825 63.100 -0.265 0.000 0.763 116 P CB 1.508 33.020 31.700 -0.314 0.000 0.810 117 L N 4.839 125.919 121.223 -0.238 0.000 2.127 117 L HA -0.213 4.123 4.340 -0.006 0.000 0.211 117 L C 2.460 179.297 176.870 -0.055 0.000 1.089 117 L CA 2.183 56.946 54.840 -0.128 0.000 0.757 117 L CB -1.767 40.280 42.059 -0.019 0.000 0.899 117 L HN 0.539 nan 8.230 nan 0.000 0.434 118 H N -1.705 117.401 119.070 0.059 0.000 2.457 118 H HA -0.109 4.444 4.556 -0.004 0.000 0.297 118 H C 1.930 177.303 175.328 0.076 0.000 1.092 118 H CA 1.686 57.775 56.048 0.068 0.000 1.309 118 H CB -0.631 29.171 29.762 0.065 0.000 1.382 118 H HN 0.368 nan 8.280 nan 0.000 0.535 119 K N 0.186 120.492 120.400 -0.156 0.000 2.062 119 K HA -0.014 4.302 4.320 -0.006 0.000 0.205 119 K C 2.194 178.855 176.600 0.102 0.000 1.051 119 K CA 1.156 57.480 56.287 0.060 0.000 0.941 119 K CB -0.091 32.382 32.500 -0.046 0.000 0.719 119 K HN 0.328 nan 8.250 nan 0.000 0.440 120 L N 1.106 122.286 121.223 -0.072 0.000 2.109 120 L HA -0.083 4.254 4.340 -0.006 0.000 0.207 120 L C 1.893 178.839 176.870 0.127 0.000 1.086 120 L CA 0.909 55.768 54.840 0.031 0.000 0.760 120 L CB 0.028 42.081 42.059 -0.010 0.000 0.910 120 L HN 0.171 nan 8.230 nan 0.000 0.437 121 L N -0.530 120.754 121.223 0.101 0.000 2.376 121 L HA -0.074 4.263 4.340 -0.006 0.000 0.219 121 L C 2.597 179.534 176.870 0.111 0.000 1.133 121 L CA 0.625 55.524 54.840 0.099 0.000 0.816 121 L CB -0.598 41.517 42.059 0.094 0.000 0.933 121 L HN 0.294 nan 8.230 nan 0.000 0.449 122 A N 0.083 122.989 122.820 0.143 0.000 1.970 122 A HA -0.035 4.282 4.320 -0.006 0.000 0.216 122 A C 2.218 179.875 177.584 0.122 0.000 1.170 122 A CA 0.686 52.803 52.037 0.134 0.000 0.645 122 A CB -0.276 18.825 19.000 0.167 0.000 0.816 122 A HN 0.290 nan 8.150 nan 0.000 0.447 123 L N -0.609 120.706 121.223 0.154 0.000 1.994 123 L HA -0.209 4.127 4.340 -0.006 0.000 0.208 123 L C 3.149 180.077 176.870 0.096 0.000 1.071 123 L CA 1.283 56.203 54.840 0.134 0.000 0.745 123 L CB -0.698 41.472 42.059 0.185 0.000 0.892 123 L HN 0.438 nan 8.230 nan 0.000 0.431 124 A N -0.693 122.185 122.820 0.098 0.000 1.883 124 A HA -0.221 4.095 4.320 -0.006 0.000 0.217 124 A C 0.889 178.507 177.584 0.057 0.000 1.186 124 A CA 1.153 53.231 52.037 0.070 0.000 0.624 124 A CB -0.308 18.730 19.000 0.063 0.000 0.822 124 A HN 0.549 nan 8.150 nan 0.000 0.444 125 E N -1.139 119.098 120.200 0.061 0.000 5.278 125 E HA -0.094 4.253 4.350 -0.006 0.000 0.173 125 E C -2.675 173.949 176.600 0.039 0.000 1.365 125 E CA 0.313 56.744 56.400 0.051 0.000 1.205 125 E CB -0.820 28.906 29.700 0.043 0.000 1.015 125 E HN 0.488 nan 8.360 nan 0.000 0.350 126 P HA -0.009 nan 4.420 nan 0.000 0.269 126 P C 0.215 177.529 177.300 0.023 0.000 1.209 126 P CA -0.064 63.053 63.100 0.029 0.000 0.776 126 P CB 0.859 32.576 31.700 0.029 0.000 0.876 127 T N -1.704 112.862 114.554 0.020 0.000 2.754 127 T HA 0.119 4.465 4.350 -0.006 0.000 0.286 127 T C 1.446 176.154 174.700 0.013 0.000 0.997 127 T CA 0.100 62.210 62.100 0.016 0.000 0.982 127 T CB -0.214 68.663 68.868 0.016 0.000 1.027 127 T HN 0.410 nan 8.240 nan 0.000 0.529 128 S N 0.378 116.084 115.700 0.010 0.000 2.595 128 S HA -0.051 4.415 4.470 -0.006 0.000 0.235 128 S C 1.181 175.786 174.600 0.008 0.000 0.974 128 S CA 0.189 58.393 58.200 0.007 0.000 0.942 128 S CB -0.606 62.597 63.200 0.005 0.000 0.766 128 S HN 0.721 nan 8.310 nan 0.000 0.536 129 N N 1.622 120.330 118.700 0.013 0.000 2.299 129 N HA 0.265 5.001 4.740 -0.006 0.000 0.187 129 N C 0.241 175.767 175.510 0.026 0.000 1.099 129 N CA 0.522 53.583 53.050 0.019 0.000 0.867 129 N CB 0.278 38.778 38.487 0.020 0.000 0.974 129 N HN 0.527 nan 8.380 nan 0.000 0.477 130 A N 1.211 124.044 122.820 0.021 0.000 2.395 130 A HA 0.186 4.502 4.320 -0.006 0.000 0.286 130 A C 1.018 178.603 177.584 0.003 0.000 1.193 130 A CA 0.052 52.106 52.037 0.027 0.000 0.852 130 A CB 0.325 19.340 19.000 0.024 0.000 1.118 130 A HN 0.073 nan 8.150 nan 0.000 0.524 131 K N 1.319 121.723 120.400 0.007 0.000 2.399 131 K HA 0.181 4.497 4.320 -0.006 0.000 0.196 131 K C -0.829 175.558 176.600 -0.354 0.000 1.117 131 K CA 0.653 56.843 56.287 -0.162 0.000 0.965 131 K CB 0.467 32.866 32.500 -0.169 0.000 0.983 131 K HN 0.770 nan 8.250 nan 0.000 0.531 132 Y N -0.482 119.856 120.300 0.063 0.000 2.605 132 Y HA 0.407 4.955 4.550 -0.004 0.000 0.343 132 Y C -0.522 175.421 175.900 0.072 0.000 1.036 132 Y CA -1.261 56.899 58.100 0.101 0.000 1.065 132 Y CB 1.831 40.348 38.460 0.095 0.000 1.288 132 Y HN -0.430 nan 8.280 nan 0.000 0.481 133 V N 1.632 121.715 119.914 0.282 0.000 2.483 133 V HA 0.745 4.861 4.120 -0.006 0.000 0.297 133 V C -0.574 175.559 176.094 0.065 0.000 1.027 133 V CA -0.972 61.368 62.300 0.067 0.000 0.855 133 V CB 1.207 33.032 31.823 0.003 0.000 0.995 133 V HN 0.833 nan 8.190 nan 0.000 0.424 134 A N 5.352 128.132 122.820 -0.067 0.000 2.260 134 A HA 0.890 5.206 4.320 -0.006 0.000 0.314 134 A C -0.963 176.555 177.584 -0.110 0.000 1.257 134 A CA -0.208 51.842 52.037 0.022 0.000 0.871 134 A CB 0.207 19.225 19.000 0.029 0.000 1.166 134 A HN 0.594 nan 8.150 nan 0.000 0.522 135 F N 0.702 120.692 119.950 0.067 0.000 2.480 135 F HA 0.613 5.136 4.527 -0.007 0.000 0.329 135 F C 0.519 176.374 175.800 0.091 0.000 1.091 135 F CA -0.511 57.532 58.000 0.072 0.000 0.972 135 F CB 1.947 40.982 39.000 0.057 0.000 1.150 135 F HN 0.661 nan 8.300 nan 0.000 0.467 136 E N 1.014 121.383 120.200 0.281 0.000 2.272 136 E HA 0.433 4.779 4.350 -0.006 0.000 0.269 136 E C -1.271 175.487 176.600 0.263 0.000 0.877 136 E CA -0.571 55.966 56.400 0.229 0.000 0.755 136 E CB 1.727 31.512 29.700 0.143 0.000 1.192 136 E HN 0.637 nan 8.360 nan 0.000 0.422 137 T N 3.502 118.232 114.554 0.292 0.000 2.899 137 T HA 0.262 4.608 4.350 -0.006 0.000 0.284 137 T C 0.661 175.545 174.700 0.308 0.000 1.004 137 T CA -0.500 61.791 62.100 0.319 0.000 1.043 137 T CB 0.602 69.669 68.868 0.331 0.000 1.013 137 T HN 0.516 nan 8.240 nan 0.000 0.518 138 I N 1.829 122.604 120.570 0.341 0.000 2.872 138 I HA 0.073 4.240 4.170 -0.006 0.000 0.291 138 I C -0.805 175.461 176.117 0.247 0.000 1.216 138 I CA -0.157 61.281 61.300 0.229 0.000 1.424 138 I CB 0.320 38.446 38.000 0.210 0.000 1.351 138 I HN 0.652 nan 8.210 nan 0.000 0.592 139 Y N 7.054 127.377 120.300 0.038 0.000 2.464 139 Y HA 0.615 5.161 4.550 -0.006 0.000 0.326 139 Y C -0.462 175.425 175.900 -0.023 0.000 0.969 139 Y CA -0.666 57.446 58.100 0.021 0.000 1.270 139 Y CB 0.974 39.452 38.460 0.029 0.000 1.103 139 Y HN 0.569 nan 8.280 nan 0.000 0.491 140 A N 8.499 131.060 122.820 -0.432 0.000 3.266 140 A HA 0.352 4.669 4.320 -0.006 0.000 0.310 140 A C -2.303 175.013 177.584 -0.447 0.000 1.066 140 A CA -1.211 50.595 52.037 -0.386 0.000 0.839 140 A CB 0.276 19.176 19.000 -0.167 0.000 1.192 140 A HN 0.608 nan 8.150 nan 0.000 0.496 141 P HA -0.223 nan 4.420 nan 0.000 0.220 141 P C 0.787 177.927 177.300 -0.266 0.000 1.144 141 P CA 1.381 64.214 63.100 -0.447 0.000 0.800 141 P CB 0.368 31.812 31.700 -0.426 0.000 0.772 142 E N -0.450 119.620 120.200 -0.216 0.000 2.371 142 E HA -0.076 4.271 4.350 -0.006 0.000 0.194 142 E C 1.903 178.441 176.600 -0.102 0.000 1.012 142 E CA 0.559 56.880 56.400 -0.131 0.000 0.860 142 E CB -0.059 29.582 29.700 -0.098 0.000 0.811 142 E HN 0.479 nan 8.360 nan 0.000 0.502 143 Q N -0.533 119.196 119.800 -0.119 0.000 2.317 143 Q HA 0.227 4.563 4.340 -0.006 0.000 0.220 143 Q C 0.162 176.127 176.000 -0.058 0.000 0.873 143 Q CA 0.132 55.907 55.803 -0.047 0.000 0.936 143 Q CB 0.766 29.502 28.738 -0.002 0.000 1.105 143 Q HN 0.143 nan 8.270 nan 0.000 0.520 144 M N 2.132 121.587 119.600 -0.241 0.000 2.018 144 M HA 0.233 4.709 4.480 -0.006 0.000 0.311 144 M C -1.982 174.095 176.300 -0.372 0.000 0.928 144 M CA -1.944 53.067 55.300 -0.482 0.000 0.911 144 M CB 1.704 33.825 32.600 -0.799 0.000 1.447 144 M HN -0.177 nan 8.290 nan 0.000 0.407 145 P HA -0.174 nan 4.420 nan 0.000 0.218 145 P C 1.224 178.404 177.300 -0.199 0.000 1.146 145 P CA 1.744 64.756 63.100 -0.147 0.000 0.813 145 P CB 0.123 31.793 31.700 -0.050 0.000 0.778 146 G N 0.420 109.035 108.800 -0.309 0.000 2.408 146 G HA2 -0.221 3.736 3.960 -0.006 0.000 0.217 146 G HA3 -0.221 3.736 3.960 -0.006 0.000 0.217 146 G C 1.390 176.028 174.900 -0.437 0.000 1.150 146 G CA 0.195 45.104 45.100 -0.317 0.000 0.776 146 G HN 0.371 nan 8.290 nan 0.000 0.542 147 Q N -0.148 119.299 119.800 -0.587 0.000 2.344 147 Q HA 0.129 4.466 4.340 -0.006 0.000 0.212 147 Q C 1.490 177.368 176.000 -0.203 0.000 0.943 147 Q CA 0.268 55.758 55.803 -0.521 0.000 0.955 147 Q CB 0.139 28.571 28.738 -0.510 0.000 1.000 147 Q HN 0.601 nan 8.270 nan 0.000 0.488 148 Q N -0.651 119.060 119.800 -0.147 0.000 2.445 148 Q HA 0.058 4.395 4.340 -0.006 0.000 0.257 148 Q C -0.338 175.654 176.000 -0.015 0.000 0.806 148 Q CA 0.041 55.805 55.803 -0.064 0.000 0.987 148 Q CB 0.899 29.590 28.738 -0.078 0.000 1.248 148 Q HN 0.134 nan 8.270 nan 0.000 0.542 149 D N 0.345 120.737 120.400 -0.013 0.000 2.233 149 D HA 0.149 4.786 4.640 -0.006 0.000 0.240 149 D C 0.816 177.157 176.300 0.069 0.000 1.074 149 D CA -0.266 53.756 54.000 0.036 0.000 0.838 149 D CB 0.914 41.743 40.800 0.048 0.000 1.124 149 D HN -0.145 nan 8.370 nan 0.000 0.475 150 R N 2.992 123.549 120.500 0.095 0.000 2.249 150 R HA -0.106 4.230 4.340 -0.006 0.000 0.230 150 R C 1.190 177.573 176.300 0.137 0.000 1.121 150 R CA 0.741 56.908 56.100 0.112 0.000 0.997 150 R CB -0.396 29.967 30.300 0.104 0.000 0.867 150 R HN 0.590 nan 8.270 nan 0.000 0.465 151 F N 0.079 120.042 119.950 0.022 0.000 2.453 151 F HA 0.082 4.606 4.527 -0.006 0.000 0.284 151 F C 1.978 177.772 175.800 -0.011 0.000 1.065 151 F CA 0.129 58.136 58.000 0.013 0.000 1.411 151 F CB 0.056 39.060 39.000 0.006 0.000 1.131 151 F HN -0.272 nan 8.300 nan 0.000 0.582 152 I N 1.089 121.702 120.570 0.073 0.000 2.194 152 I HA -0.233 3.934 4.170 -0.006 0.000 0.246 152 I C 2.442 178.465 176.117 -0.157 0.000 1.093 152 I CA 1.860 63.138 61.300 -0.036 0.000 1.355 152 I CB -2.147 35.863 38.000 0.017 0.000 1.046 152 I HN 0.319 nan 8.210 nan 0.000 0.413 153 G N -0.740 108.018 108.800 -0.070 0.000 3.181 153 G HA2 0.257 4.214 3.960 -0.006 0.000 0.219 153 G HA3 0.257 4.214 3.960 -0.006 0.000 0.219 153 G C 1.382 176.345 174.900 0.105 0.000 1.182 153 G CA 0.474 45.601 45.100 0.046 0.000 0.791 153 G HN 0.615 nan 8.290 nan 0.000 0.537 154 G N -0.709 107.992 108.800 -0.165 0.000 2.196 154 G HA2 0.100 4.056 3.960 -0.006 0.000 0.268 154 G HA3 0.100 4.056 3.960 -0.006 0.000 0.268 154 G C 1.218 176.128 174.900 0.015 0.000 0.975 154 G CA 0.974 46.006 45.100 -0.113 0.000 0.648 154 G HN 1.902 nan 8.290 nan 0.000 0.538 155 G N -1.320 107.503 108.800 0.038 0.000 2.198 155 G HA2 -0.170 3.787 3.960 -0.006 0.000 0.257 155 G HA3 -0.170 3.787 3.960 -0.006 0.000 0.257 155 G C 0.290 175.128 174.900 -0.104 0.000 1.042 155 G CA 0.557 45.664 45.100 0.012 0.000 0.791 155 G HN 1.315 nan 8.290 nan 0.000 0.502 156 L N -0.629 120.478 121.223 -0.193 0.000 2.379 156 L HA 0.460 4.797 4.340 -0.006 0.000 0.269 156 L C 1.042 177.571 176.870 -0.568 0.000 1.084 156 L CA -0.838 53.673 54.840 -0.549 0.000 0.802 156 L CB 1.191 42.736 42.059 -0.856 0.000 1.175 156 L HN 0.125 nan 8.230 nan 0.000 0.448 157 K N 2.027 122.118 120.400 -0.515 0.000 2.292 157 K HA 0.227 4.544 4.320 -0.006 0.000 0.290 157 K C -1.181 175.182 176.600 -0.395 0.000 1.083 157 K CA -0.264 55.828 56.287 -0.326 0.000 0.918 157 K CB 0.227 32.584 32.500 -0.239 0.000 1.089 157 K HN 0.279 nan 8.250 nan 0.000 0.473 158 Y N 4.091 124.376 120.300 -0.024 0.000 2.316 158 Y HA 0.251 4.798 4.550 -0.006 0.000 0.324 158 Y C -1.407 174.458 175.900 -0.059 0.000 1.267 158 Y CA -1.893 56.232 58.100 0.041 0.000 1.311 158 Y CB 0.245 38.807 38.460 0.171 0.000 1.267 158 Y HN 0.596 nan 8.280 nan 0.000 0.516 159 P HA -0.005 nan 4.420 nan 0.000 0.274 159 P C -1.125 176.295 177.300 0.200 0.000 1.231 159 P CA -0.324 62.966 63.100 0.317 0.000 0.790 159 P CB 0.642 32.491 31.700 0.248 0.000 0.951 160 Y N 1.425 121.817 120.300 0.153 0.000 2.702 160 Y HA 0.210 4.756 4.550 -0.006 0.000 0.336 160 Y C 0.203 176.122 175.900 0.031 0.000 1.235 160 Y CA 0.760 58.866 58.100 0.010 0.000 1.492 160 Y CB 0.433 38.950 38.460 0.096 0.000 1.308 160 Y HN 0.201 nan 8.280 nan 0.000 0.589 161 V N 5.902 125.771 119.914 -0.076 0.000 2.971 161 V HA 0.610 4.726 4.120 -0.006 0.000 0.309 161 V C -1.187 174.898 176.094 -0.015 0.000 1.130 161 V CA -0.405 61.917 62.300 0.037 0.000 0.964 161 V CB 2.113 33.929 31.823 -0.011 0.000 1.029 161 V HN 0.871 nan 8.190 nan 0.000 0.427 162 E N 1.795 122.078 120.200 0.139 0.000 2.458 162 E HA 0.830 5.176 4.350 -0.006 0.000 0.278 162 E C -0.606 176.145 176.600 0.252 0.000 1.004 162 E CA -0.048 56.419 56.400 0.113 0.000 0.823 162 E CB 2.244 31.977 29.700 0.056 0.000 1.396 162 E HN 1.139 nan 8.360 nan 0.000 0.463 163 G N -0.071 108.843 108.800 0.190 0.000 2.660 163 G HA2 0.690 4.646 3.960 -0.006 0.000 0.290 163 G HA3 0.690 4.646 3.960 -0.006 0.000 0.290 163 G C -1.667 173.366 174.900 0.222 0.000 1.432 163 G CA -0.492 44.822 45.100 0.356 0.000 0.807 163 G HN 0.233 nan 8.290 nan 0.000 0.485 164 L N -0.365 121.123 121.223 0.441 0.000 2.465 164 L HA 0.584 4.921 4.340 -0.006 0.000 0.257 164 L C 0.121 177.326 176.870 0.558 0.000 0.988 164 L CA -1.045 54.026 54.840 0.385 0.000 0.827 164 L CB 2.773 45.010 42.059 0.298 0.000 1.397 164 L HN 0.613 nan 8.230 nan 0.000 0.410 165 R N 0.359 121.180 120.500 0.536 0.000 2.590 165 R HA 0.104 4.440 4.340 -0.006 0.000 0.274 165 R C 0.947 177.343 176.300 0.161 0.000 1.061 165 R CA -0.298 55.969 56.100 0.279 0.000 1.081 165 R CB 0.647 31.160 30.300 0.356 0.000 0.984 165 R HN 0.538 nan 8.270 nan 0.000 0.448 166 L N 3.537 124.759 121.223 -0.001 0.000 2.043 166 L HA -0.229 4.107 4.340 -0.006 0.000 0.212 166 L C 1.290 178.208 176.870 0.080 0.000 1.075 166 L CA 2.442 57.309 54.840 0.045 0.000 0.752 166 L CB -0.674 41.375 42.059 -0.017 0.000 0.891 166 L HN 0.930 nan 8.230 nan 0.000 0.432 167 D N -1.439 118.991 120.400 0.051 0.000 2.149 167 D HA -0.245 4.392 4.640 -0.006 0.000 0.198 167 D C 1.720 178.105 176.300 0.142 0.000 0.990 167 D CA 1.723 55.756 54.000 0.054 0.000 0.839 167 D CB -0.561 40.236 40.800 -0.007 0.000 0.948 167 D HN 0.562 nan 8.370 nan 0.000 0.460 168 E N 0.446 120.781 120.200 0.226 0.000 2.106 168 E HA -0.064 4.282 4.350 -0.006 0.000 0.192 168 E C 2.259 179.079 176.600 0.365 0.000 0.984 168 E CA 1.009 57.645 56.400 0.394 0.000 0.806 168 E CB -0.199 29.797 29.700 0.494 0.000 0.750 168 E HN 0.438 nan 8.360 nan 0.000 0.458 169 A N 1.169 124.148 122.820 0.267 0.000 1.969 169 A HA -0.117 4.199 4.320 -0.006 0.000 0.218 169 A C 2.041 179.758 177.584 0.223 0.000 1.169 169 A CA 1.041 53.223 52.037 0.241 0.000 0.635 169 A CB -0.152 18.987 19.000 0.232 0.000 0.810 169 A HN 0.109 nan 8.150 nan 0.000 0.445 170 M N -0.096 119.623 119.600 0.199 0.000 2.618 170 M HA 0.054 4.530 4.480 -0.006 0.000 0.240 170 M C 0.648 177.060 176.300 0.188 0.000 1.123 170 M CA 0.305 55.712 55.300 0.179 0.000 1.060 170 M CB -1.103 31.555 32.600 0.097 0.000 1.535 170 M HN 0.444 nan 8.290 nan 0.000 0.507 171 H N 3.107 122.259 119.070 0.137 0.000 2.815 171 H HA 0.065 4.618 4.556 -0.006 0.000 0.350 171 H C -1.578 173.849 175.328 0.165 0.000 1.080 171 H CA -0.879 55.224 56.048 0.092 0.000 1.433 171 H CB 1.264 31.053 29.762 0.045 0.000 1.432 171 H HN -0.011 nan 8.280 nan 0.000 0.592 172 P HA -0.152 nan 4.420 nan 0.000 0.221 172 P C 1.493 179.008 177.300 0.358 0.000 1.145 172 P CA 0.621 63.911 63.100 0.317 0.000 0.795 172 P CB 0.462 32.284 31.700 0.203 0.000 0.775 173 L N -0.062 121.504 121.223 0.571 0.000 2.240 173 L HA 0.033 4.370 4.340 -0.006 0.000 0.211 173 L C 1.531 178.420 176.870 0.032 0.000 1.106 173 L CA 1.198 56.117 54.840 0.132 0.000 0.793 173 L CB -1.501 40.511 42.059 -0.077 0.000 0.927 173 L HN 0.047 nan 8.230 nan 0.000 0.446 174 T N 0.355 114.995 114.554 0.142 0.000 2.779 174 T HA 0.445 4.791 4.350 -0.006 0.000 0.296 174 T C -0.326 174.307 174.700 -0.111 0.000 0.938 174 T CA -0.549 61.530 62.100 -0.034 0.000 1.119 174 T CB 0.057 68.927 68.868 0.004 0.000 0.891 174 T HN 0.200 nan 8.240 nan 0.000 0.526 175 L N 2.073 123.166 121.223 -0.217 0.000 2.354 175 L HA 0.718 5.054 4.340 -0.006 0.000 0.264 175 L C -0.456 176.135 176.870 -0.466 0.000 1.008 175 L CA -1.444 53.197 54.840 -0.332 0.000 0.819 175 L CB 2.163 44.038 42.059 -0.308 0.000 1.339 175 L HN 0.414 nan 8.230 nan 0.000 0.420 176 M N 2.404 121.584 119.600 -0.700 0.000 2.108 176 M HA 0.252 4.729 4.480 -0.006 0.000 0.347 176 M C -0.363 175.536 176.300 -0.668 0.000 1.326 176 M CA 0.139 54.988 55.300 -0.751 0.000 1.126 176 M CB 0.486 32.378 32.600 -1.181 0.000 1.606 176 M HN 0.690 nan 8.290 nan 0.000 0.462 177 T N 3.636 117.911 114.554 -0.464 0.000 2.780 177 T HA 0.365 4.712 4.350 -0.006 0.000 0.294 177 T C 1.356 175.932 174.700 -0.206 0.000 0.949 177 T CA -0.525 61.375 62.100 -0.333 0.000 1.074 177 T CB 0.920 69.530 68.868 -0.429 0.000 0.910 177 T HN 0.610 nan 8.240 nan 0.000 0.501 178 V N 0.438 120.290 119.914 -0.104 0.000 3.548 178 V HA 0.668 4.784 4.120 -0.006 0.000 0.279 178 V C 0.657 176.748 176.094 -0.005 0.000 1.446 178 V CA 0.274 62.552 62.300 -0.037 0.000 1.023 178 V CB 0.017 31.862 31.823 0.038 0.000 0.820 178 V HN 0.906 nan 8.190 nan 0.000 0.438 179 G N -0.893 107.909 108.800 0.004 0.000 2.677 179 G HA2 0.599 4.555 3.960 -0.006 0.000 0.291 179 G HA3 0.599 4.555 3.960 -0.006 0.000 0.291 179 G C -2.102 172.816 174.900 0.030 0.000 1.435 179 G CA -0.162 44.946 45.100 0.013 0.000 0.826 179 G HN 0.693 nan 8.290 nan 0.000 0.491 180 V N 0.173 120.098 119.914 0.017 0.000 2.808 180 V HA 0.600 4.717 4.120 -0.006 0.000 0.308 180 V C -0.673 175.424 176.094 0.005 0.000 1.099 180 V CA -0.477 61.793 62.300 -0.051 0.000 0.920 180 V CB 1.269 33.082 31.823 -0.016 0.000 1.014 180 V HN 1.235 nan 8.190 nan 0.000 0.425 181 Y N 5.331 125.526 120.300 -0.176 0.000 3.125 181 Y HA -0.145 4.402 4.550 -0.005 0.000 0.200 181 Y C 1.465 177.338 175.900 -0.044 0.000 1.373 181 Y CA 1.798 59.832 58.100 -0.109 0.000 1.180 181 Y CB -1.091 37.317 38.460 -0.087 0.000 1.381 181 Y HN 1.662 nan 8.280 nan 0.000 0.501 182 G N -1.038 107.767 108.800 0.010 0.000 2.377 182 G HA2 -0.356 3.601 3.960 -0.006 0.000 0.250 182 G HA3 -0.356 3.601 3.960 -0.006 0.000 0.250 182 G C 0.609 175.605 174.900 0.159 0.000 1.039 182 G CA 0.735 45.931 45.100 0.160 0.000 0.625 182 G HN 0.468 nan 8.290 nan 0.000 0.526 183 K N 0.657 121.116 120.400 0.099 0.000 2.238 183 K HA 0.762 5.079 4.320 -0.006 0.000 0.239 183 K C 0.576 177.211 176.600 0.059 0.000 0.987 183 K CA -0.393 55.950 56.287 0.093 0.000 0.857 183 K CB 1.749 34.302 32.500 0.088 0.000 1.154 183 K HN 0.590 nan 8.250 nan 0.000 0.439 184 A N 1.434 124.293 122.820 0.065 0.000 2.520 184 A HA 0.063 4.379 4.320 -0.006 0.000 0.235 184 A C 0.119 177.734 177.584 0.053 0.000 1.065 184 A CA -0.126 51.943 52.037 0.054 0.000 0.764 184 A CB -0.297 18.742 19.000 0.065 0.000 1.002 184 A HN 0.629 nan 8.150 nan 0.000 0.502 185 L N 3.779 125.029 121.223 0.046 0.000 2.559 185 L HA 0.145 4.482 4.340 -0.006 0.000 0.274 185 L C -1.526 175.372 176.870 0.047 0.000 1.205 185 L CA -1.064 53.809 54.840 0.056 0.000 0.907 185 L CB 0.164 42.245 42.059 0.036 0.000 1.153 185 L HN 0.571 nan 8.230 nan 0.000 0.490 186 P HA 0.129 nan 4.420 nan 0.000 0.274 186 P C -2.137 175.186 177.300 0.039 0.000 1.231 186 P CA -1.602 61.520 63.100 0.036 0.000 0.790 186 P CB 0.383 32.103 31.700 0.034 0.000 0.951 187 P HA -0.259 nan 4.420 nan 0.000 0.215 187 P C 1.540 178.903 177.300 0.104 0.000 1.163 187 P CA 2.012 65.121 63.100 0.015 0.000 0.894 187 P CB -0.254 31.386 31.700 -0.099 0.000 0.791 188 Q N 0.199 120.025 119.800 0.044 0.000 2.368 188 Q HA -0.157 4.179 4.340 -0.006 0.000 0.210 188 Q C 0.663 176.829 176.000 0.276 0.000 0.982 188 Q CA 1.570 57.478 55.803 0.176 0.000 0.884 188 Q CB -1.569 27.210 28.738 0.068 0.000 0.933 188 Q HN 0.349 nan 8.270 nan 0.000 0.460 189 N N 0.319 119.120 118.700 0.170 0.000 2.276 189 N HA 0.279 5.015 4.740 -0.006 0.000 0.212 189 N C 0.051 175.569 175.510 0.012 0.000 1.127 189 N CA 0.606 53.726 53.050 0.117 0.000 0.834 189 N CB 1.003 39.594 38.487 0.174 0.000 1.014 189 N HN 0.482 nan 8.380 nan 0.000 0.491 190 G N -0.158 108.679 108.800 0.062 0.000 2.171 190 G HA2 -0.218 3.738 3.960 -0.006 0.000 0.238 190 G HA3 -0.218 3.738 3.960 -0.006 0.000 0.238 190 G C 0.230 175.114 174.900 -0.026 0.000 1.039 190 G CA -0.050 45.039 45.100 -0.017 0.000 0.759 190 G HN 0.542 nan 8.290 nan 0.000 0.501 191 A N 0.428 123.250 122.820 0.004 0.000 2.520 191 A HA 0.619 4.935 4.320 -0.006 0.000 0.235 191 A C 0.143 177.519 177.584 -0.346 0.000 1.065 191 A CA 0.034 52.004 52.037 -0.111 0.000 0.764 191 A CB 0.617 19.590 19.000 -0.046 0.000 1.002 191 A HN 0.251 nan 8.150 nan 0.000 0.502 192 P HA 0.065 nan 4.420 nan 0.000 0.220 192 P C 0.017 177.158 177.300 -0.266 0.000 1.154 192 P CA 0.682 63.568 63.100 -0.357 0.000 0.837 192 P CB 0.046 31.524 31.700 -0.371 0.000 0.815 193 V N 0.915 120.630 119.914 -0.332 0.000 2.581 193 V HA 0.630 4.747 4.120 -0.006 0.000 0.303 193 V C 0.195 176.192 176.094 -0.162 0.000 1.041 193 V CA -0.768 61.431 62.300 -0.168 0.000 0.907 193 V CB 2.185 33.978 31.823 -0.049 0.000 0.994 193 V HN 0.038 nan 8.190 nan 0.000 0.442 194 R N 2.661 123.039 120.500 -0.203 0.000 2.604 194 R HA 0.546 4.883 4.340 -0.006 0.000 0.270 194 R C -2.218 173.867 176.300 -0.358 0.000 1.052 194 R CA -0.753 55.188 56.100 -0.266 0.000 0.902 194 R CB 2.358 32.480 30.300 -0.297 0.000 1.233 194 R HN 0.674 nan 8.270 nan 0.000 0.455 195 L N 4.165 125.151 121.223 -0.395 0.000 2.325 195 L HA 0.567 4.903 4.340 -0.006 0.000 0.279 195 L C -0.807 175.723 176.870 -0.567 0.000 1.054 195 L CA -0.270 54.278 54.840 -0.486 0.000 0.804 195 L CB 0.985 42.679 42.059 -0.609 0.000 1.200 195 L HN 0.478 nan 8.230 nan 0.000 0.436 196 I N 5.603 125.828 120.570 -0.575 0.000 2.534 196 I HA 0.347 4.513 4.170 -0.006 0.000 0.288 196 I C -1.128 174.665 176.117 -0.539 0.000 1.077 196 I CA -0.466 60.468 61.300 -0.611 0.000 1.051 196 I CB 2.118 39.650 38.000 -0.780 0.000 1.234 196 I HN 0.252 nan 8.210 nan 0.000 0.425 197 V N 8.236 127.785 119.914 -0.608 0.000 2.454 197 V HA 0.213 4.329 4.120 -0.006 0.000 0.267 197 V C -1.434 174.200 176.094 -0.767 0.000 0.993 197 V CA -0.906 60.927 62.300 -0.778 0.000 0.836 197 V CB 1.443 32.676 31.823 -0.983 0.000 1.055 197 V HN 0.557 nan 8.190 nan 0.000 0.452 198 P HA -0.187 nan 4.420 nan 0.000 0.217 198 P C 1.305 178.380 177.300 -0.374 0.000 1.148 198 P CA 1.805 64.519 63.100 -0.644 0.000 0.834 198 P CB 0.127 31.033 31.700 -1.323 0.000 0.783 199 W N 0.487 121.505 121.300 -0.471 0.000 3.139 199 W HA 0.318 4.976 4.660 -0.004 0.000 0.260 199 W C 0.205 176.618 176.519 -0.176 0.000 1.312 199 W CA -0.391 56.856 57.345 -0.164 0.000 1.606 199 W CB -0.379 29.022 29.460 -0.098 0.000 1.118 199 W HN -0.231 nan 8.180 nan 0.000 0.675 200 K N 0.469 120.474 120.400 -0.659 0.000 2.208 200 K HA 0.273 4.589 4.320 -0.006 0.000 0.247 200 K C -0.806 175.434 176.600 -0.600 0.000 0.953 200 K CA -1.203 54.660 56.287 -0.706 0.000 0.837 200 K CB 1.480 33.461 32.500 -0.864 0.000 1.131 200 K HN -0.129 nan 8.250 nan 0.000 0.431 201 Y N 0.062 120.055 120.300 -0.511 0.000 2.757 201 Y HA -0.174 4.373 4.550 -0.005 0.000 0.344 201 Y C 1.940 177.441 175.900 -0.666 0.000 1.263 201 Y CA 0.203 57.980 58.100 -0.539 0.000 1.493 201 Y CB 0.351 38.485 38.460 -0.543 0.000 1.342 201 Y HN 0.938 nan 8.280 nan 0.000 0.627 202 G N 2.632 111.267 108.800 -0.276 0.000 2.503 202 G HA2 -0.360 3.597 3.960 -0.006 0.000 0.221 202 G HA3 -0.360 3.597 3.960 -0.006 0.000 0.221 202 G C 1.269 176.015 174.900 -0.257 0.000 1.131 202 G CA 1.114 46.046 45.100 -0.280 0.000 0.756 202 G HN 0.822 nan 8.290 nan 0.000 0.572 203 F N 0.785 120.629 119.950 -0.176 0.000 2.449 203 F HA 0.151 4.675 4.527 -0.006 0.000 0.299 203 F C 2.020 177.815 175.800 -0.007 0.000 1.092 203 F CA 0.897 58.843 58.000 -0.090 0.000 1.446 203 F CB -0.202 38.624 39.000 -0.289 0.000 1.084 203 F HN -0.047 nan 8.300 nan 0.000 0.567 204 K N 1.189 121.364 120.400 -0.376 0.000 2.243 204 K HA 0.144 4.461 4.320 -0.006 0.000 0.201 204 K C 1.446 177.846 176.600 -0.334 0.000 1.051 204 K CA 0.793 56.876 56.287 -0.341 0.000 0.970 204 K CB -0.675 31.479 32.500 -0.577 0.000 0.755 204 K HN 0.363 nan 8.250 nan 0.000 0.465 205 G N 2.780 111.369 108.800 -0.352 0.000 3.008 205 G HA2 0.068 4.025 3.960 -0.006 0.000 0.272 205 G HA3 0.068 4.025 3.960 -0.006 0.000 0.272 205 G C 0.138 174.831 174.900 -0.345 0.000 0.764 205 G CA -0.369 44.489 45.100 -0.404 0.000 2.029 205 G HN 0.231 nan 8.290 nan 0.000 0.587 206 I N 0.729 121.125 120.570 -0.291 0.000 2.752 206 I HA 0.070 4.237 4.170 -0.006 0.000 0.289 206 I C 0.431 176.368 176.117 -0.301 0.000 1.197 206 I CA 0.119 61.281 61.300 -0.229 0.000 1.432 206 I CB 0.443 38.432 38.000 -0.018 0.000 1.359 206 I HN 0.231 nan 8.210 nan 0.000 0.571 207 K N 4.770 124.929 120.400 -0.402 0.000 2.090 207 K HA 0.300 4.616 4.320 -0.006 0.000 0.249 207 K C 0.303 176.849 176.600 -0.090 0.000 0.995 207 K CA -0.413 55.656 56.287 -0.364 0.000 0.914 207 K CB 1.087 33.120 32.500 -0.779 0.000 1.057 207 K HN 0.727 nan 8.250 nan 0.000 0.462 208 S N 0.693 116.387 115.700 -0.010 0.000 3.292 208 S HA -0.184 4.282 4.470 -0.006 0.000 0.360 208 S C 0.065 174.887 174.600 0.369 0.000 0.930 208 S CA 0.174 58.468 58.200 0.157 0.000 1.317 208 S CB -1.696 61.738 63.200 0.391 0.000 0.920 208 S HN 0.405 nan 8.310 nan 0.000 0.540 209 I N 1.002 121.739 120.570 0.279 0.000 2.471 209 I HA 0.168 4.334 4.170 -0.006 0.000 0.286 209 I C 1.234 177.687 176.117 0.561 0.000 1.079 209 I CA 0.101 61.619 61.300 0.364 0.000 1.398 209 I CB 1.162 39.331 38.000 0.281 0.000 1.403 209 I HN 0.340 nan 8.210 nan 0.000 0.530 210 V N 4.552 124.718 119.914 0.421 0.000 3.556 210 V HA 0.227 4.343 4.120 -0.006 0.000 0.287 210 V C 0.284 176.473 176.094 0.159 0.000 1.422 210 V CA 0.470 62.934 62.300 0.272 0.000 1.038 210 V CB 0.758 32.592 31.823 0.018 0.000 0.850 210 V HN 0.755 nan 8.190 nan 0.000 0.437 211 S N 0.128 115.930 115.700 0.169 0.000 2.543 211 S HA 0.685 5.152 4.470 -0.006 0.000 0.271 211 S C -1.295 173.336 174.600 0.052 0.000 1.148 211 S CA -0.530 57.727 58.200 0.094 0.000 0.914 211 S CB 1.570 64.809 63.200 0.065 0.000 1.096 211 S HN 0.234 nan 8.310 nan 0.000 0.471 212 I N 3.872 124.427 120.570 -0.025 0.000 2.478 212 I HA 0.497 4.664 4.170 -0.006 0.000 0.287 212 I C -0.543 175.484 176.117 -0.150 0.000 1.042 212 I CA -0.538 60.644 61.300 -0.197 0.000 1.067 212 I CB 2.019 39.890 38.000 -0.214 0.000 1.233 212 I HN 0.520 nan 8.210 nan 0.000 0.431 213 K N 6.790 127.087 120.400 -0.172 0.000 2.427 213 K HA 0.526 4.842 4.320 -0.006 0.000 0.252 213 K C -1.551 175.006 176.600 -0.071 0.000 0.931 213 K CA -0.712 55.524 56.287 -0.085 0.000 0.793 213 K CB 1.837 34.313 32.500 -0.040 0.000 1.211 213 K HN 0.399 nan 8.250 nan 0.000 0.426 214 L N 4.281 125.485 121.223 -0.031 0.000 2.290 214 L HA 0.341 4.677 4.340 -0.006 0.000 0.284 214 L C 0.484 177.376 176.870 0.036 0.000 1.078 214 L CA 0.008 54.853 54.840 0.009 0.000 0.815 214 L CB 0.653 42.719 42.059 0.012 0.000 1.162 214 L HN 0.917 nan 8.230 nan 0.000 0.435 215 T N 0.175 114.777 114.554 0.080 0.000 2.907 215 T HA 0.543 4.889 4.350 -0.006 0.000 0.290 215 T C 0.960 175.741 174.700 0.135 0.000 1.066 215 T CA -0.826 61.325 62.100 0.085 0.000 1.012 215 T CB 2.019 70.927 68.868 0.066 0.000 1.184 215 T HN 0.511 nan 8.240 nan 0.000 0.522 216 R N -0.153 120.410 120.500 0.104 0.000 2.161 216 R HA 0.218 4.554 4.340 -0.006 0.000 0.213 216 R C 0.485 176.897 176.300 0.188 0.000 1.055 216 R CA 0.552 56.722 56.100 0.118 0.000 0.996 216 R CB 0.128 30.466 30.300 0.064 0.000 0.901 216 R HN 0.565 nan 8.270 nan 0.000 0.456 217 E N 0.773 121.041 120.200 0.114 0.000 2.232 217 E HA 0.183 4.529 4.350 -0.006 0.000 0.264 217 E C -0.713 175.672 176.600 -0.358 0.000 0.973 217 E CA -0.916 55.476 56.400 -0.015 0.000 0.849 217 E CB 1.071 30.725 29.700 -0.077 0.000 1.198 217 E HN -0.015 nan 8.360 nan 0.000 0.407 218 R N 2.407 122.362 120.500 -0.908 0.000 2.449 218 R HA 0.144 4.481 4.340 -0.006 0.000 0.296 218 R C -2.009 173.919 176.300 -0.619 0.000 1.047 218 R CA -0.849 54.335 56.100 -1.526 0.000 1.018 218 R CB 0.141 29.609 30.300 -1.386 0.000 0.962 218 R HN 0.235 nan 8.270 nan 0.000 0.428 219 P HA 0.320 nan 4.420 nan 0.000 0.280 219 P C -2.672 174.613 177.300 -0.025 0.000 1.272 219 P CA -1.638 61.401 63.100 -0.102 0.000 0.819 219 P CB 0.796 32.508 31.700 0.021 0.000 1.122 220 P HA 0.183 nan 4.420 nan 0.000 0.274 220 P C -0.628 176.686 177.300 0.023 0.000 1.246 220 P CA 0.189 63.281 63.100 -0.013 0.000 0.795 220 P CB 0.464 32.132 31.700 -0.053 0.000 1.006 221 T N 0.675 115.227 114.554 -0.004 0.000 2.881 221 T HA 0.219 4.565 4.350 -0.006 0.000 0.290 221 T C 1.293 175.878 174.700 -0.192 0.000 1.000 221 T CA -0.178 61.893 62.100 -0.049 0.000 0.978 221 T CB 1.177 70.073 68.868 0.046 0.000 0.997 221 T HN 0.282 nan 8.240 nan 0.000 0.443 222 T N 1.842 116.155 114.554 -0.402 0.000 2.635 222 T HA -0.133 4.213 4.350 -0.006 0.000 0.267 222 T C 1.463 175.778 174.700 -0.642 0.000 1.040 222 T CA 1.675 63.388 62.100 -0.645 0.000 1.156 222 T CB -0.199 67.967 68.868 -1.170 0.000 0.863 222 T HN 0.675 nan 8.240 nan 0.000 0.430 223 W N 1.835 122.815 121.300 -0.534 0.000 2.436 223 W HA 0.070 4.726 4.660 -0.006 0.000 0.284 223 W C 2.557 178.883 176.519 -0.322 0.000 1.225 223 W CA 0.269 57.265 57.345 -0.582 0.000 1.271 223 W CB -0.233 28.561 29.460 -1.109 0.000 1.114 223 W HN 0.276 nan 8.180 nan 0.000 0.559 224 N N 0.451 119.150 118.700 -0.002 0.000 2.331 224 N HA -0.128 4.608 4.740 -0.006 0.000 0.180 224 N C 1.474 176.987 175.510 0.005 0.000 1.019 224 N CA 0.922 54.012 53.050 0.067 0.000 0.881 224 N CB -0.031 38.512 38.487 0.093 0.000 0.972 224 N HN 0.126 nan 8.380 nan 0.000 0.435 225 L N 1.328 122.502 121.223 -0.083 0.000 2.095 225 L HA 0.089 4.425 4.340 -0.006 0.000 0.204 225 L C 2.561 179.371 176.870 -0.101 0.000 1.080 225 L CA 1.222 56.000 54.840 -0.104 0.000 0.759 225 L CB -0.928 41.033 42.059 -0.163 0.000 0.914 225 L HN 0.117 nan 8.230 nan 0.000 0.439 226 A N -0.865 121.862 122.820 -0.154 0.000 1.972 226 A HA 0.296 4.612 4.320 -0.006 0.000 0.219 226 A C 1.245 178.857 177.584 0.047 0.000 1.169 226 A CA 1.303 53.264 52.037 -0.127 0.000 0.635 226 A CB -0.463 18.330 19.000 -0.346 0.000 0.810 226 A HN 0.345 nan 8.150 nan 0.000 0.446 227 A N -1.578 121.326 122.820 0.141 0.000 3.044 227 A HA 0.575 4.892 4.320 -0.006 0.000 0.289 227 A C -1.969 175.660 177.584 0.074 0.000 1.236 227 A CA -0.587 51.535 52.037 0.142 0.000 0.871 227 A CB 0.253 19.410 19.000 0.262 0.000 1.424 227 A HN 0.029 nan 8.150 nan 0.000 0.564 228 P HA -0.205 nan 4.420 nan 0.000 0.218 228 P C 0.865 178.136 177.300 -0.047 0.000 1.146 228 P CA 1.902 65.001 63.100 -0.002 0.000 0.820 228 P CB 0.199 31.892 31.700 -0.011 0.000 0.778 229 D N -1.587 118.756 120.400 -0.095 0.000 2.339 229 D HA -0.033 4.603 4.640 -0.006 0.000 0.217 229 D C 1.155 177.276 176.300 -0.298 0.000 1.050 229 D CA 0.527 54.436 54.000 -0.152 0.000 0.856 229 D CB -0.158 40.562 40.800 -0.133 0.000 0.922 229 D HN 0.264 nan 8.370 nan 0.000 0.518 230 E N -1.069 118.877 120.200 -0.423 0.000 2.441 230 E HA 0.089 4.436 4.350 -0.006 0.000 0.212 230 E C -0.544 175.439 176.600 -1.028 0.000 0.840 230 E CA -0.014 55.849 56.400 -0.895 0.000 1.143 230 E CB 0.732 29.701 29.700 -1.219 0.000 1.153 230 E HN 0.154 nan 8.360 nan 0.000 0.539 231 Y N 0.465 120.668 120.300 -0.162 0.000 2.326 231 Y HA 0.536 5.082 4.550 -0.006 0.000 0.329 231 Y C 0.547 176.462 175.900 0.024 0.000 0.973 231 Y CA -1.027 56.998 58.100 -0.126 0.000 1.162 231 Y CB 1.783 40.001 38.460 -0.402 0.000 1.147 231 Y HN -0.115 nan 8.280 nan 0.000 0.456 232 G N 1.225 110.184 108.800 0.264 0.000 2.522 232 G HA2 0.220 4.177 3.960 -0.006 0.000 0.304 232 G HA3 0.220 4.177 3.960 -0.006 0.000 0.304 232 G C 0.198 175.262 174.900 0.273 0.000 1.210 232 G CA -0.471 44.772 45.100 0.239 0.000 0.960 232 G HN 0.698 nan 8.290 nan 0.000 0.497 233 F N -0.329 119.658 119.950 0.062 0.000 2.163 233 F HA -0.008 4.515 4.527 -0.007 0.000 0.297 233 F C 2.207 177.957 175.800 -0.082 0.000 1.094 233 F CA 1.414 59.378 58.000 -0.059 0.000 1.290 233 F CB -0.019 38.828 39.000 -0.255 0.000 1.017 233 F HN 0.413 nan 8.300 nan 0.000 0.483 234 Y N 0.888 121.280 120.300 0.153 0.000 2.184 234 Y HA 0.171 4.718 4.550 -0.005 0.000 0.290 234 Y C 2.006 177.833 175.900 -0.122 0.000 1.129 234 Y CA 0.794 58.908 58.100 0.024 0.000 1.144 234 Y CB -1.211 37.333 38.460 0.139 0.000 0.995 234 Y HN 0.138 nan 8.280 nan 0.000 0.513 235 A N 0.831 123.724 122.820 0.121 0.000 2.745 235 A HA -0.246 4.071 4.320 -0.006 0.000 0.296 235 A C -0.110 177.302 177.584 -0.287 0.000 1.500 235 A CA 0.487 52.537 52.037 0.021 0.000 0.766 235 A CB -2.406 16.509 19.000 -0.141 0.000 1.030 235 A HN 0.455 nan 8.150 nan 0.000 0.489 236 N N -0.296 118.276 118.700 -0.214 0.000 2.513 236 N HA 0.323 5.059 4.740 -0.006 0.000 0.268 236 N C 0.348 175.484 175.510 -0.623 0.000 1.180 236 N CA 0.030 52.912 53.050 -0.281 0.000 0.948 236 N CB 1.041 39.464 38.487 -0.107 0.000 1.083 236 N HN 0.273 nan 8.380 nan 0.000 0.455 237 V N 3.102 122.597 119.914 -0.698 0.000 2.540 237 V HA -0.008 4.109 4.120 -0.006 0.000 0.297 237 V C 0.634 176.460 176.094 -0.447 0.000 1.024 237 V CA 0.292 62.108 62.300 -0.807 0.000 1.105 237 V CB -0.240 31.350 31.823 -0.389 0.000 0.938 237 V HN 0.636 nan 8.190 nan 0.000 0.482 238 N N 7.105 125.651 118.700 -0.257 0.000 2.572 238 N HA 0.309 5.046 4.740 -0.006 0.000 0.287 238 N C -2.141 173.274 175.510 -0.158 0.000 1.136 238 N CA -1.448 51.464 53.050 -0.230 0.000 0.900 238 N CB 2.904 41.275 38.487 -0.194 0.000 1.484 238 N HN 0.240 nan 8.380 nan 0.000 0.526 239 P HA 0.036 nan 4.420 nan 0.000 0.242 239 P C 0.056 177.063 177.300 -0.488 0.000 1.197 239 P CA 0.665 63.518 63.100 -0.411 0.000 0.765 239 P CB 0.041 31.425 31.700 -0.526 0.000 0.936 240 Y N -1.051 119.239 120.300 -0.017 0.000 2.467 240 Y HA 0.230 4.777 4.550 -0.006 0.000 0.250 240 Y C 1.182 177.073 175.900 -0.014 0.000 1.155 240 Y CA -0.440 57.650 58.100 -0.017 0.000 1.249 240 Y CB 0.326 38.766 38.460 -0.034 0.000 1.146 240 Y HN -0.234 nan 8.280 nan 0.000 0.524 241 V N 1.590 121.547 119.914 0.072 0.000 2.326 241 V HA 0.413 4.530 4.120 -0.006 0.000 0.281 241 V C -0.888 175.218 176.094 0.019 0.000 1.015 241 V CA -0.707 61.620 62.300 0.046 0.000 0.823 241 V CB 0.466 32.314 31.823 0.042 0.000 1.009 241 V HN -0.017 nan 8.190 nan 0.000 0.436 242 D N 3.958 124.351 120.400 -0.010 0.000 2.344 242 D HA 0.238 4.875 4.640 -0.006 0.000 0.244 242 D C -0.059 176.154 176.300 -0.144 0.000 1.134 242 D CA 0.136 54.107 54.000 -0.048 0.000 0.930 242 D CB 0.640 41.420 40.800 -0.033 0.000 1.175 242 D HN 0.710 nan 8.370 nan 0.000 0.437 243 H N 1.605 120.438 119.070 -0.396 0.000 2.582 243 H HA 0.125 4.677 4.556 -0.006 0.000 0.345 243 H C -1.777 173.206 175.328 -0.575 0.000 1.104 243 H CA -1.671 53.980 56.048 -0.662 0.000 1.390 243 H CB 1.459 30.456 29.762 -1.276 0.000 1.461 243 H HN 0.031 nan 8.280 nan 0.000 0.551 244 P HA -0.155 nan 4.420 nan 0.000 0.218 244 P C 0.765 177.976 177.300 -0.148 0.000 1.150 244 P CA 1.788 64.667 63.100 -0.368 0.000 0.841 244 P CB 0.215 31.632 31.700 -0.472 0.000 0.784 245 R N -3.331 117.166 120.500 -0.006 0.000 2.397 245 R HA 0.183 4.519 4.340 -0.006 0.000 0.241 245 R C -0.300 176.103 176.300 0.172 0.000 0.914 245 R CA -0.004 56.132 56.100 0.061 0.000 1.071 245 R CB 0.277 30.677 30.300 0.166 0.000 1.116 245 R HN 0.333 nan 8.270 nan 0.000 0.524 246 W N -2.491 118.858 121.300 0.082 0.000 3.298 246 W HA 0.381 5.038 4.660 -0.006 0.000 0.302 246 W C -1.141 175.384 176.519 0.010 0.000 1.255 246 W CA -1.147 56.198 57.345 -0.000 0.000 1.196 246 W CB 0.201 29.617 29.460 -0.074 0.000 1.364 246 W HN -0.332 nan 8.180 nan 0.000 0.566 247 S N 0.971 116.833 115.700 0.271 0.000 2.572 247 S HA 0.147 4.613 4.470 -0.006 0.000 0.279 247 S C 0.471 175.213 174.600 0.236 0.000 1.341 247 S CA 0.095 58.397 58.200 0.170 0.000 1.043 247 S CB 0.836 64.111 63.200 0.125 0.000 0.887 247 S HN 0.558 nan 8.310 nan 0.000 0.516 248 Q N 2.532 122.411 119.800 0.130 0.000 2.194 248 Q HA 0.249 4.586 4.340 -0.006 0.000 0.214 248 Q C 1.694 177.726 176.000 0.054 0.000 0.838 248 Q CA 0.296 56.175 55.803 0.127 0.000 0.972 248 Q CB 0.374 29.178 28.738 0.110 0.000 1.131 248 Q HN 0.799 nan 8.270 nan 0.000 0.498 249 A N 0.723 123.561 122.820 0.029 0.000 1.972 249 A HA -0.051 4.265 4.320 -0.006 0.000 0.219 249 A C 1.404 178.986 177.584 -0.003 0.000 1.169 249 A CA 1.600 53.623 52.037 -0.023 0.000 0.635 249 A CB 0.080 19.080 19.000 -0.000 0.000 0.810 249 A HN 0.230 nan 8.150 nan 0.000 0.446 250 T N -0.820 113.756 114.554 0.037 0.000 2.916 250 T HA 0.538 4.885 4.350 -0.006 0.000 0.292 250 T C -1.273 173.465 174.700 0.064 0.000 1.055 250 T CA -0.388 61.737 62.100 0.043 0.000 1.009 250 T CB 1.361 70.255 68.868 0.042 0.000 1.118 250 T HN 0.520 nan 8.240 nan 0.000 0.497 251 E N 1.650 121.895 120.200 0.075 0.000 2.393 251 E HA 0.511 4.857 4.350 -0.006 0.000 0.273 251 E C -1.030 175.646 176.600 0.127 0.000 0.918 251 E CA -1.231 55.230 56.400 0.101 0.000 0.773 251 E CB 1.919 31.692 29.700 0.121 0.000 1.275 251 E HN 0.493 nan 8.360 nan 0.000 0.451 252 R N 1.891 122.480 120.500 0.149 0.000 2.207 252 R HA 0.272 4.608 4.340 -0.006 0.000 0.334 252 R C -1.311 175.109 176.300 0.200 0.000 1.013 252 R CA -0.549 55.637 56.100 0.143 0.000 0.858 252 R CB 0.507 30.866 30.300 0.099 0.000 1.094 252 R HN 0.532 nan 8.270 nan 0.000 0.457 253 F N 6.378 126.363 119.950 0.059 0.000 2.410 253 F HA 0.322 4.845 4.527 -0.006 0.000 0.348 253 F C -0.286 175.516 175.800 0.004 0.000 1.106 253 F CA -0.956 57.081 58.000 0.060 0.000 1.163 253 F CB 0.678 39.703 39.000 0.042 0.000 1.129 253 F HN 0.362 nan 8.300 nan 0.000 0.516 254 I N 6.971 126.961 120.570 -0.967 0.000 2.294 254 I HA 0.263 4.429 4.170 -0.006 0.000 0.295 254 I C 0.710 176.177 176.117 -1.084 0.000 1.098 254 I CA 0.064 60.859 61.300 -0.842 0.000 1.277 254 I CB -0.485 37.115 38.000 -0.666 0.000 1.434 254 I HN 0.740 nan 8.210 nan 0.000 0.498 255 G N 4.643 113.090 108.800 -0.588 0.000 3.212 255 G HA2 0.514 4.471 3.960 -0.006 0.000 0.188 255 G HA3 0.514 4.471 3.960 -0.006 0.000 0.188 255 G C -0.716 174.104 174.900 -0.134 0.000 1.254 255 G CA -0.364 44.609 45.100 -0.212 0.000 0.957 255 G HN 0.497 nan 8.290 nan 0.000 0.596 256 S N -0.780 114.901 115.700 -0.033 0.000 2.422 256 S HA 0.731 5.198 4.470 -0.006 0.000 0.298 256 S C 0.208 174.784 174.600 -0.040 0.000 1.118 256 S CA 0.188 58.359 58.200 -0.047 0.000 1.083 256 S CB 0.688 63.876 63.200 -0.019 0.000 0.971 256 S HN 2.211 nan 8.310 nan 0.000 0.478 264 R N 2.137 122.677 120.500 0.068 0.000 2.357 264 R HA 0.098 4.434 4.340 -0.006 0.000 0.330 264 R C 0.467 176.802 176.300 0.059 0.000 1.102 264 R CA 0.124 56.265 56.100 0.069 0.000 0.974 264 R CB 0.375 30.704 30.300 0.050 0.000 1.002 264 R HN 0.469 nan 8.270 nan 0.000 0.463 265 Q N 3.718 123.560 119.800 0.070 0.000 2.226 265 Q HA 0.511 4.847 4.340 -0.006 0.000 0.256 265 Q C -2.418 173.603 176.000 0.034 0.000 0.962 265 Q CA -2.480 53.345 55.803 0.038 0.000 0.887 265 Q CB 1.460 30.208 28.738 0.016 0.000 1.282 265 Q HN 0.222 nan 8.270 nan 0.000 0.449 266 P HA -0.017 nan 4.420 nan 0.000 0.269 266 P C -0.653 176.647 177.300 -0.001 0.000 1.209 266 P CA -0.007 63.094 63.100 0.003 0.000 0.776 266 P CB 0.685 32.382 31.700 -0.006 0.000 0.876 267 T N 3.308 117.852 114.554 -0.016 0.000 2.856 267 T HA 0.375 4.722 4.350 -0.006 0.000 0.292 267 T C 0.477 175.139 174.700 -0.063 0.000 0.980 267 T CA -0.352 61.738 62.100 -0.017 0.000 1.091 267 T CB 0.165 69.027 68.868 -0.010 0.000 0.936 267 T HN 0.194 nan 8.240 nan 0.000 0.503 268 L N 2.718 123.918 121.223 -0.039 0.000 2.379 268 L HA 0.485 4.822 4.340 -0.006 0.000 0.269 268 L C 0.186 177.016 176.870 -0.067 0.000 1.084 268 L CA -1.289 53.523 54.840 -0.047 0.000 0.802 268 L CB 0.559 42.604 42.059 -0.023 0.000 1.175 268 L HN 0.403 nan 8.230 nan 0.000 0.448 269 L N 2.945 124.127 121.223 -0.067 0.000 2.499 269 L HA 0.108 4.445 4.340 -0.006 0.000 0.273 269 L C -0.070 176.801 176.870 0.001 0.000 1.195 269 L CA 0.531 55.290 54.840 -0.135 0.000 0.882 269 L CB -0.586 41.442 42.059 -0.051 0.000 1.133 269 L HN 0.475 nan 8.230 nan 0.000 0.483 270 F N 3.538 123.502 119.950 0.024 0.000 3.100 270 F HA -0.296 4.228 4.527 -0.005 0.000 0.284 270 F C 1.360 177.272 175.800 0.187 0.000 0.875 270 F CA 0.999 59.063 58.000 0.106 0.000 1.039 270 F CB -2.385 36.693 39.000 0.129 0.000 1.111 270 F HN 0.884 nan 8.300 nan 0.000 0.575 271 N N -0.308 118.503 118.700 0.185 0.000 2.741 271 N HA -0.162 4.574 4.740 -0.006 0.000 0.250 271 N C 1.000 176.566 175.510 0.093 0.000 1.115 271 N CA 1.988 55.144 53.050 0.177 0.000 0.724 271 N CB -1.154 37.489 38.487 0.259 0.000 1.090 271 N HN 1.585 nan 8.380 nan 0.000 0.558 272 G N -2.200 106.615 108.800 0.024 0.000 2.141 272 G HA2 -0.326 3.631 3.960 -0.006 0.000 0.231 272 G HA3 -0.326 3.631 3.960 -0.006 0.000 0.231 272 G C 0.129 174.810 174.900 -0.365 0.000 0.984 272 G CA 0.330 45.319 45.100 -0.186 0.000 0.660 272 G HN 0.482 nan 8.290 nan 0.000 0.525 273 Y N -0.153 120.227 120.300 0.133 0.000 2.720 273 Y HA 0.582 5.128 4.550 -0.007 0.000 0.268 273 Y C 2.209 178.108 175.900 -0.001 0.000 1.142 273 Y CA 0.388 58.528 58.100 0.066 0.000 1.193 273 Y CB 0.058 38.534 38.460 0.027 0.000 1.176 273 Y HN 0.309 nan 8.280 nan 0.000 0.542 274 A N 0.155 123.084 122.820 0.182 0.000 1.917 274 A HA -0.239 4.077 4.320 -0.006 0.000 0.219 274 A C 1.889 179.469 177.584 -0.006 0.000 1.182 274 A CA 2.387 54.515 52.037 0.151 0.000 0.633 274 A CB -0.370 18.801 19.000 0.286 0.000 0.819 274 A HN 0.374 nan 8.150 nan 0.000 0.448 275 D N -0.380 120.036 120.400 0.025 0.000 2.123 275 D HA -0.180 4.456 4.640 -0.006 0.000 0.196 275 D C 2.127 178.415 176.300 -0.020 0.000 0.992 275 D CA 1.790 55.794 54.000 0.006 0.000 0.833 275 D CB -0.460 40.354 40.800 0.024 0.000 0.954 275 D HN 0.703 nan 8.370 nan 0.000 0.455 276 Q N -0.344 119.459 119.800 0.007 0.000 2.269 276 Q HA 0.044 4.381 4.340 -0.006 0.000 0.201 276 Q C 1.975 177.941 176.000 -0.057 0.000 0.946 276 Q CA 0.428 56.252 55.803 0.035 0.000 0.877 276 Q CB 0.696 29.542 28.738 0.181 0.000 0.963 276 Q HN 0.133 nan 8.270 nan 0.000 0.472 277 V N -0.276 119.432 119.914 -0.343 0.000 3.379 277 V HA 0.100 4.217 4.120 -0.006 0.000 0.249 277 V C 1.973 177.650 176.094 -0.696 0.000 1.184 277 V CA 0.922 62.785 62.300 -0.728 0.000 1.106 277 V CB 0.072 31.080 31.823 -1.359 0.000 0.826 277 V HN 0.256 nan 8.190 nan 0.000 0.465 278 A N 0.448 122.921 122.820 -0.579 0.000 1.958 278 A HA -0.319 3.997 4.320 -0.006 0.000 0.221 278 A C 2.508 179.965 177.584 -0.212 0.000 1.178 278 A CA 2.481 54.311 52.037 -0.345 0.000 0.642 278 A CB -0.832 18.123 19.000 -0.075 0.000 0.816 278 A HN 0.550 nan 8.150 nan 0.000 0.453 279 S N -0.141 115.421 115.700 -0.229 0.000 2.372 279 S HA -0.207 4.259 4.470 -0.006 0.000 0.227 279 S C 1.876 176.314 174.600 -0.271 0.000 1.044 279 S CA 1.815 59.898 58.200 -0.194 0.000 1.050 279 S CB -0.618 62.477 63.200 -0.175 0.000 0.901 279 S HN 0.534 nan 8.310 nan 0.000 0.447 280 L N -0.776 120.163 121.223 -0.475 0.000 2.265 280 L HA -0.080 4.257 4.340 -0.006 0.000 0.215 280 L C 1.661 178.081 176.870 -0.749 0.000 1.117 280 L CA 1.193 55.628 54.840 -0.675 0.000 0.782 280 L CB -0.472 40.991 42.059 -0.993 0.000 0.914 280 L HN 0.454 nan 8.230 nan 0.000 0.441 281 Y N -1.732 118.496 120.300 -0.120 0.000 2.445 281 Y HA 0.241 4.789 4.550 -0.004 0.000 0.247 281 Y C 1.095 176.978 175.900 -0.028 0.000 1.129 281 Y CA -1.029 57.031 58.100 -0.067 0.000 1.251 281 Y CB -0.024 38.434 38.460 -0.003 0.000 1.176 281 Y HN -0.096 nan 8.280 nan 0.000 0.522 282 R N 0.657 121.191 120.500 0.056 0.000 2.585 282 R HA 0.208 4.544 4.340 -0.006 0.000 0.275 282 R C 1.356 177.676 176.300 0.032 0.000 1.018 282 R CA 1.367 57.496 56.100 0.049 0.000 1.072 282 R CB -0.149 30.157 30.300 0.010 0.000 0.953 282 R HN 0.572 nan 8.270 nan 0.000 0.419 283 G N 2.531 111.354 108.800 0.039 0.000 2.175 283 G HA2 -0.296 3.660 3.960 -0.006 0.000 0.265 283 G HA3 -0.296 3.660 3.960 -0.006 0.000 0.265 283 G C 0.001 174.920 174.900 0.032 0.000 0.979 283 G CA 0.152 45.269 45.100 0.028 0.000 0.663 283 G HN 0.429 nan 8.290 nan 0.000 0.533 284 L N 0.430 121.680 121.223 0.045 0.000 2.317 284 L HA 0.513 4.850 4.340 -0.006 0.000 0.281 284 L C -0.468 176.430 176.870 0.046 0.000 1.024 284 L CA -1.022 53.845 54.840 0.045 0.000 0.810 284 L CB 1.715 43.801 42.059 0.045 0.000 1.240 284 L HN 0.049 nan 8.230 nan 0.000 0.427 285 D N 4.083 124.513 120.400 0.049 0.000 2.456 285 D HA 0.336 4.973 4.640 -0.006 0.000 0.219 285 D C 0.060 176.404 176.300 0.074 0.000 1.126 285 D CA -0.257 53.774 54.000 0.052 0.000 0.890 285 D CB 0.504 41.333 40.800 0.048 0.000 1.025 285 D HN 0.277 nan 8.370 nan 0.000 0.511 286 L N 0.000 121.259 121.223 0.059 0.000 2.949 286 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 286 L CA 0.000 54.914 54.840 0.124 0.000 0.813 286 L CB 0.000 42.073 42.059 0.023 0.000 0.961 286 L HN 0.000 nan 8.230 nan 0.000 0.502