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 4grt_1_A DATA FIRST_RESID 18 DATA SEQUENCE VASYDYLVIG GGSGGLESAW RAAELGARAA VVESHKLGGT CVNVGCVPKK DATA SEQUENCE VMWNTAVHSE FMHDHADYGF PSCEGKFNWR VIKEKRDAYV SRLNAIYQNN DATA SEQUENCE LTKSHIEIIR GHAAFTSDPK PTIEVSGKKY TAPHILIATG GMPSTPHESQ DATA SEQUENCE IPGASLGITS DGFFQLEELP GRSVIVGAGY IAVEMAGILS ALGSKTSLMI DATA SEQUENCE RHDKVLRSFD SMISTNCTEE LENAGVEVLK FSQVKEVKKT LSGLEVSMVT DATA SEQUENCE AVPGRLPVMT MIPDVDCLLW AIGRVPNTKD LSLNKLGIQT DDKGHIIVDE DATA SEQUENCE FQNTNVKGIY AVGDVCGKAL LTPVAIAAGR KLAHRLFEYK EDSKLDYNNI DATA SEQUENCE PTVVFSHPPI GTVGLTEDEA IHKYGIENVK TYSTSFTPMY HAVTKRKTKC DATA SEQUENCE VMKMVCANKE EKVVGIHMQG LGCDEMLQGF AVAVKMGATK ADFDNTVAIH DATA SEQUENCE PTSSEELVTL R 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 18 V HA 0.000 nan 4.120 nan 0.000 0.244 18 V C 0.000 176.067 176.094 -0.046 0.000 1.182 18 V CA 0.000 62.251 62.300 -0.082 0.000 1.235 18 V CB 0.000 31.808 31.823 -0.025 0.000 1.184 19 A N 5.088 127.875 122.820 -0.054 0.000 2.302 19 A HA 0.794 5.114 4.320 0.000 0.000 0.295 19 A C 0.399 178.158 177.584 0.290 0.000 1.235 19 A CA 0.080 52.176 52.037 0.098 0.000 0.876 19 A CB 0.519 19.652 19.000 0.221 0.000 1.133 19 A HN 1.067 nan 8.150 nan 0.000 0.533 20 S N 1.658 117.446 115.700 0.147 0.000 2.537 20 S HA 0.631 5.101 4.470 0.000 0.000 0.275 20 S C -0.788 173.912 174.600 0.168 0.000 1.272 20 S CA 0.001 58.322 58.200 0.202 0.000 1.050 20 S CB 0.274 63.526 63.200 0.086 0.000 0.961 20 S HN 0.572 nan 8.310 nan 0.000 0.496 21 Y N 0.464 120.820 120.300 0.094 0.000 2.833 21 Y HA 0.362 4.912 4.550 0.000 0.000 0.319 21 Y C 0.761 176.738 175.900 0.128 0.000 1.254 21 Y CA -1.273 56.887 58.100 0.100 0.000 1.138 21 Y CB 0.804 39.329 38.460 0.109 0.000 1.352 21 Y HN 0.529 nan 8.280 nan 0.000 0.546 22 D N -1.532 119.075 120.400 0.345 0.000 2.422 22 D HA 0.049 4.689 4.640 0.000 0.000 0.218 22 D C -1.229 175.395 176.300 0.539 0.000 1.047 22 D CA 0.791 54.992 54.000 0.336 0.000 0.885 22 D CB 0.689 41.603 40.800 0.191 0.000 1.035 22 D HN 0.190 nan 8.370 nan 0.000 0.502 23 Y N 0.678 121.141 120.300 0.271 0.000 2.470 23 Y HA 0.559 5.109 4.550 -0.000 0.000 0.341 23 Y C -1.796 174.172 175.900 0.113 0.000 1.021 23 Y CA -1.560 56.698 58.100 0.263 0.000 1.025 23 Y CB 1.310 39.878 38.460 0.181 0.000 1.266 23 Y HN -0.244 nan 8.280 nan 0.000 0.448 24 L N 6.020 127.224 121.223 -0.030 0.000 2.446 24 L HA 0.666 5.006 4.340 0.000 0.000 0.268 24 L C -1.625 175.007 176.870 -0.397 0.000 0.975 24 L CA -0.764 53.926 54.840 -0.249 0.000 0.848 24 L CB 1.394 43.362 42.059 -0.151 0.000 1.225 24 L HN 0.423 nan 8.230 nan 0.000 0.410 25 V N 5.699 125.342 119.914 -0.452 0.000 2.378 25 V HA 0.428 4.548 4.120 0.000 0.000 0.288 25 V C 0.278 176.214 176.094 -0.263 0.000 1.016 25 V CA -0.478 61.584 62.300 -0.396 0.000 0.840 25 V CB 1.565 33.135 31.823 -0.421 0.000 0.994 25 V HN 0.538 nan 8.190 nan 0.000 0.431 26 I N 4.292 124.745 120.570 -0.195 0.000 2.428 26 I HA 0.673 4.843 4.170 0.000 0.000 0.289 26 I C 0.918 176.954 176.117 -0.135 0.000 1.019 26 I CA 0.258 61.449 61.300 -0.183 0.000 1.351 26 I CB 1.180 39.086 38.000 -0.158 0.000 1.412 26 I HN 0.908 nan 8.210 nan 0.000 0.513 27 G N 3.763 112.472 108.800 -0.152 0.000 3.039 27 G HA2 -0.014 3.946 3.960 0.000 0.000 0.686 27 G HA3 -0.014 3.946 3.960 0.000 0.000 0.686 27 G C 0.003 174.823 174.900 -0.133 0.000 1.066 27 G CA -0.417 44.606 45.100 -0.128 0.000 0.774 27 G HN 1.105 nan 8.290 nan 0.000 0.591 28 G N 0.852 109.562 108.800 -0.149 0.000 4.433 28 G HA2 0.712 4.672 3.960 0.000 0.000 0.304 28 G HA3 0.712 4.672 3.960 0.000 0.000 0.304 28 G C 0.785 175.590 174.900 -0.160 0.000 1.254 28 G CA 0.903 45.919 45.100 -0.140 0.000 0.999 28 G HN 1.348 nan 8.290 nan 0.000 0.576 29 G N 0.257 108.975 108.800 -0.138 0.000 2.574 29 G HA2 0.405 4.365 3.960 0.000 0.000 0.248 29 G HA3 0.405 4.365 3.960 0.000 0.000 0.248 29 G C 1.233 176.056 174.900 -0.128 0.000 1.422 29 G CA 0.507 45.519 45.100 -0.147 0.000 1.051 29 G HN 0.177 nan 8.290 nan 0.000 0.560 30 S N 0.033 115.668 115.700 -0.107 0.000 2.378 30 S HA -0.037 4.433 4.470 0.000 0.000 0.221 30 S C 1.680 176.259 174.600 -0.035 0.000 1.037 30 S CA 1.125 59.278 58.200 -0.078 0.000 1.069 30 S CB -0.909 62.259 63.200 -0.054 0.000 1.006 30 S HN 0.912 nan 8.310 nan 0.000 0.423 31 G N -0.117 108.675 108.800 -0.012 0.000 2.365 31 G HA2 0.435 4.395 3.960 0.000 0.000 0.249 31 G HA3 0.435 4.395 3.960 0.000 0.000 0.249 31 G C 0.876 175.781 174.900 0.008 0.000 1.288 31 G CA 0.111 45.220 45.100 0.015 0.000 0.887 31 G HN 0.820 nan 8.290 nan 0.000 0.524 32 G N 1.629 110.446 108.800 0.028 0.000 3.597 32 G HA2 -0.293 3.667 3.960 0.000 0.000 0.202 32 G HA3 -0.293 3.667 3.960 0.000 0.000 0.202 32 G C 1.476 176.396 174.900 0.033 0.000 1.702 32 G CA 0.269 45.373 45.100 0.007 0.000 1.354 32 G HN 0.703 nan 8.290 nan 0.000 0.609 33 L N 0.945 122.178 121.223 0.018 0.000 1.997 33 L HA -0.134 4.206 4.340 0.000 0.000 0.216 33 L C 2.738 179.709 176.870 0.168 0.000 1.074 33 L CA 2.647 57.537 54.840 0.083 0.000 0.763 33 L CB -0.460 41.609 42.059 0.017 0.000 0.890 33 L HN 0.582 nan 8.230 nan 0.000 0.434 34 E N -0.362 119.893 120.200 0.092 0.000 2.118 34 E HA -0.220 4.130 4.350 0.000 0.000 0.195 34 E C 2.237 178.934 176.600 0.161 0.000 0.992 34 E CA 1.756 58.213 56.400 0.096 0.000 0.804 34 E CB -0.119 29.600 29.700 0.031 0.000 0.741 34 E HN 0.298 nan 8.360 nan 0.000 0.458 35 S N -0.916 114.880 115.700 0.160 0.000 2.335 35 S HA -0.017 4.453 4.470 0.000 0.000 0.217 35 S C 2.068 176.859 174.600 0.317 0.000 1.032 35 S CA 1.263 59.596 58.200 0.221 0.000 0.985 35 S CB -0.687 62.672 63.200 0.265 0.000 0.896 35 S HN 0.442 nan 8.310 nan 0.000 0.445 36 A N 1.564 124.563 122.820 0.298 0.000 1.958 36 A HA -0.197 4.123 4.320 0.000 0.000 0.221 36 A C 2.049 179.746 177.584 0.189 0.000 1.178 36 A CA 1.751 53.947 52.037 0.265 0.000 0.642 36 A CB -1.236 17.820 19.000 0.093 0.000 0.816 36 A HN 0.867 nan 8.150 nan 0.000 0.453 37 W N 0.345 121.671 121.300 0.043 0.000 2.379 37 W HA -0.134 4.526 4.660 0.000 0.000 0.307 37 W C 2.122 178.631 176.519 -0.016 0.000 1.200 37 W CA 1.898 59.246 57.345 0.005 0.000 1.297 37 W CB -0.245 29.221 29.460 0.010 0.000 1.140 37 W HN 0.239 nan 8.180 nan 0.000 0.507 38 R N 0.473 121.124 120.500 0.251 0.000 2.092 38 R HA -0.073 4.267 4.340 0.000 0.000 0.231 38 R C 2.300 178.581 176.300 -0.031 0.000 1.119 38 R CA 1.550 57.701 56.100 0.084 0.000 0.970 38 R CB -1.603 28.660 30.300 -0.062 0.000 0.864 38 R HN 0.193 nan 8.270 nan 0.000 0.440 39 A N 0.864 123.667 122.820 -0.028 0.000 1.902 39 A HA -0.062 4.258 4.320 0.000 0.000 0.217 39 A C 2.330 179.731 177.584 -0.306 0.000 1.181 39 A CA 1.871 53.754 52.037 -0.256 0.000 0.623 39 A CB -0.723 18.095 19.000 -0.304 0.000 0.818 39 A HN 0.312 nan 8.150 nan 0.000 0.443 40 A N -0.318 122.385 122.820 -0.195 0.000 1.933 40 A HA -0.180 4.140 4.320 0.000 0.000 0.218 40 A C 1.922 179.414 177.584 -0.152 0.000 1.175 40 A CA 1.604 53.525 52.037 -0.194 0.000 0.628 40 A CB -0.545 18.271 19.000 -0.307 0.000 0.814 40 A HN 0.624 nan 8.150 nan 0.000 0.444 41 E N -0.410 119.709 120.200 -0.134 0.000 2.118 41 E HA -0.147 4.203 4.350 0.000 0.000 0.195 41 E C 1.372 177.971 176.600 -0.000 0.000 0.992 41 E CA 1.038 57.413 56.400 -0.043 0.000 0.804 41 E CB -0.226 29.503 29.700 0.048 0.000 0.741 41 E HN 0.621 nan 8.360 nan 0.000 0.458 42 L N -0.086 121.125 121.223 -0.021 0.000 2.612 42 L HA 0.141 4.481 4.340 0.000 0.000 0.230 42 L C 0.535 177.402 176.870 -0.005 0.000 1.140 42 L CA 0.014 54.870 54.840 0.027 0.000 0.896 42 L CB 0.120 42.222 42.059 0.072 0.000 1.065 42 L HN 0.107 nan 8.230 nan 0.000 0.447 43 G N 0.858 109.627 108.800 -0.052 0.000 3.129 43 G HA2 0.116 4.076 3.960 0.000 0.000 0.385 43 G HA3 0.116 4.076 3.960 0.000 0.000 0.385 43 G C -0.438 174.380 174.900 -0.136 0.000 1.046 43 G CA -0.252 44.819 45.100 -0.049 0.000 0.933 43 G HN 0.531 nan 8.290 nan 0.000 0.424 44 A N 1.987 124.703 122.820 -0.173 0.000 2.565 44 A HA 0.860 5.180 4.320 0.000 0.000 0.298 44 A C -0.139 177.371 177.584 -0.123 0.000 1.062 44 A CA -0.051 51.834 52.037 -0.254 0.000 0.723 44 A CB 1.116 19.687 19.000 -0.715 0.000 1.282 44 A HN 2.197 nan 8.150 nan 0.000 0.400 45 R N 1.649 122.119 120.500 -0.050 0.000 2.351 45 R HA 0.602 4.942 4.340 0.000 0.000 0.321 45 R C -0.112 176.307 176.300 0.198 0.000 1.182 45 R CA 1.035 57.151 56.100 0.026 0.000 1.011 45 R CB -0.203 30.068 30.300 -0.048 0.000 1.048 45 R HN 1.337 nan 8.270 nan 0.000 0.490 46 A N 2.793 125.731 122.820 0.197 0.000 2.354 46 A HA 0.913 5.233 4.320 0.000 0.000 0.321 46 A C -1.016 176.680 177.584 0.188 0.000 1.125 46 A CA -0.338 51.833 52.037 0.224 0.000 0.799 46 A CB 1.765 20.841 19.000 0.125 0.000 1.293 46 A HN 0.917 nan 8.150 nan 0.000 0.452 47 A N -0.253 122.550 122.820 -0.029 0.000 2.556 47 A HA 0.794 5.114 4.320 0.000 0.000 0.294 47 A C -1.139 176.303 177.584 -0.237 0.000 1.091 47 A CA -0.120 51.806 52.037 -0.185 0.000 0.704 47 A CB 1.513 20.173 19.000 -0.566 0.000 1.300 47 A HN 2.275 nan 8.150 nan 0.000 0.406 48 V N 1.054 120.839 119.914 -0.215 0.000 2.569 48 V HA 0.663 4.783 4.120 0.000 0.000 0.301 48 V C -1.348 174.605 176.094 -0.234 0.000 1.044 48 V CA -0.464 61.712 62.300 -0.206 0.000 0.874 48 V CB 1.588 33.342 31.823 -0.116 0.000 1.002 48 V HN 0.901 nan 8.190 nan 0.000 0.424 49 V N 5.627 125.380 119.914 -0.269 0.000 2.320 49 V HA 0.519 4.639 4.120 0.000 0.000 0.265 49 V C 0.035 176.004 176.094 -0.209 0.000 1.048 49 V CA -0.298 61.838 62.300 -0.274 0.000 0.865 49 V CB 0.838 32.459 31.823 -0.336 0.000 1.043 49 V HN 0.998 nan 8.190 nan 0.000 0.474 50 E N 3.209 123.308 120.200 -0.168 0.000 2.166 50 E HA 0.365 4.716 4.350 0.000 0.000 0.275 50 E C 0.935 177.466 176.600 -0.115 0.000 0.941 50 E CA -0.110 56.196 56.400 -0.157 0.000 0.784 50 E CB 2.027 31.638 29.700 -0.149 0.000 1.115 50 E HN 0.438 nan 8.360 nan 0.000 0.399 51 S N 3.136 118.769 115.700 -0.112 0.000 2.461 51 S HA -0.016 4.454 4.470 0.000 0.000 0.228 51 S C 0.473 175.170 174.600 0.161 0.000 1.005 51 S CA 1.793 60.023 58.200 0.050 0.000 0.942 51 S CB -0.222 63.084 63.200 0.177 0.000 0.776 51 S HN 0.781 nan 8.310 nan 0.000 0.514 52 H N -1.464 117.602 119.070 -0.007 0.000 5.308 52 H HA 0.491 5.047 4.556 -0.000 0.000 0.085 52 H C -0.681 174.638 175.328 -0.016 0.000 1.314 52 H CA -0.762 55.283 56.048 -0.004 0.000 0.457 52 H CB -0.023 29.744 29.762 0.007 0.000 1.619 52 H HN -0.091 nan 8.280 nan 0.000 0.088 53 K N 1.955 122.328 120.400 -0.044 0.000 2.276 53 K HA 0.337 4.657 4.320 0.000 0.000 0.285 53 K C -0.561 175.939 176.600 -0.168 0.000 1.062 53 K CA -0.355 55.904 56.287 -0.046 0.000 0.918 53 K CB 1.377 33.903 32.500 0.044 0.000 1.055 53 K HN 0.187 nan 8.250 nan 0.000 0.477 54 L N 0.949 122.092 121.223 -0.133 0.000 2.464 54 L HA 0.110 4.450 4.340 0.000 0.000 0.264 54 L C 1.437 178.144 176.870 -0.272 0.000 1.199 54 L CA 0.702 55.431 54.840 -0.184 0.000 0.818 54 L CB 0.636 42.626 42.059 -0.115 0.000 1.102 54 L HN 1.061 nan 8.230 nan 0.000 0.473 55 G N 0.602 109.150 108.800 -0.420 0.000 2.213 55 G HA2 -0.126 3.834 3.960 0.000 0.000 0.226 55 G HA3 -0.126 3.834 3.960 0.000 0.000 0.226 55 G C 0.717 175.421 174.900 -0.327 0.000 0.992 55 G CA 0.027 44.783 45.100 -0.573 0.000 0.632 55 G HN 1.395 nan 8.290 nan 0.000 0.511 56 G N -0.677 107.977 108.800 -0.242 0.000 2.622 56 G HA2 -0.242 3.718 3.960 0.000 0.000 0.307 56 G HA3 -0.242 3.718 3.960 0.000 0.000 0.307 56 G C 1.109 175.945 174.900 -0.107 0.000 1.226 56 G CA 1.950 46.950 45.100 -0.165 0.000 0.997 56 G HN 1.351 nan 8.290 nan 0.000 0.551 57 T N -0.386 114.128 114.554 -0.067 0.000 2.894 57 T HA -0.017 4.333 4.350 0.000 0.000 0.258 57 T C 2.404 177.069 174.700 -0.058 0.000 1.043 57 T CA 2.019 64.103 62.100 -0.026 0.000 1.141 57 T CB -0.583 68.300 68.868 0.026 0.000 0.873 57 T HN 0.893 nan 8.240 nan 0.000 0.449 58 C N 1.227 120.485 119.300 -0.070 0.000 2.376 58 C HA -0.113 4.347 4.460 0.000 0.000 0.275 58 C C 2.618 177.535 174.990 -0.123 0.000 1.200 58 C CA 1.129 60.100 59.018 -0.078 0.000 1.756 58 C CB -1.179 26.513 27.740 -0.081 0.000 2.050 58 C HN 0.354 nan 8.230 nan 0.000 0.460 59 V N 1.308 121.127 119.914 -0.158 0.000 2.249 59 V HA -0.120 4.000 4.120 0.000 0.000 0.239 59 V C 2.116 178.088 176.094 -0.204 0.000 1.038 59 V CA 2.595 64.786 62.300 -0.182 0.000 1.005 59 V CB -1.048 30.668 31.823 -0.180 0.000 0.646 59 V HN 0.576 nan 8.190 nan 0.000 0.455 60 N N 1.033 119.635 118.700 -0.164 0.000 2.039 60 N HA -0.117 4.623 4.740 0.000 0.000 0.193 60 N C 0.766 176.152 175.510 -0.207 0.000 1.044 60 N CA 1.918 54.882 53.050 -0.145 0.000 0.847 60 N CB -0.115 38.334 38.487 -0.064 0.000 1.030 60 N HN 0.512 nan 8.380 nan 0.000 0.422 61 V N -4.018 115.796 119.914 -0.167 0.000 2.724 61 V HA 0.779 4.899 4.120 0.000 0.000 0.341 61 V C 0.178 176.228 176.094 -0.073 0.000 1.254 61 V CA -0.184 61.989 62.300 -0.211 0.000 1.261 61 V CB 0.484 32.388 31.823 0.136 0.000 1.445 61 V HN 0.292 nan 8.190 nan 0.000 0.652 62 G N -0.458 108.233 108.800 -0.182 0.000 3.481 62 G HA2 0.169 4.129 3.960 0.000 0.000 0.180 62 G HA3 0.169 4.129 3.960 0.000 0.000 0.180 62 G C 0.855 175.757 174.900 0.004 0.000 1.345 62 G CA 0.757 45.876 45.100 0.033 0.000 1.104 62 G HN 0.269 nan 8.290 nan 0.000 0.749 63 C N 0.448 119.748 119.300 0.000 0.000 2.359 63 C HA -0.040 4.420 4.460 0.000 0.000 0.277 63 C C 2.975 177.921 174.990 -0.074 0.000 1.192 63 C CA 1.302 60.312 59.018 -0.014 0.000 1.759 63 C CB -1.275 26.455 27.740 -0.016 0.000 2.038 63 C HN 0.284 nan 8.230 nan 0.000 0.448 64 V N 1.997 121.838 119.914 -0.121 0.000 2.261 64 V HA -0.141 3.979 4.120 0.000 0.000 0.246 64 V C -0.146 175.859 176.094 -0.148 0.000 1.047 64 V CA 2.444 64.660 62.300 -0.141 0.000 1.015 64 V CB -1.958 29.728 31.823 -0.228 0.000 0.642 64 V HN 0.398 nan 8.190 nan 0.000 0.446 65 P HA -0.149 nan 4.420 nan 0.000 0.218 65 P C 1.743 179.016 177.300 -0.045 0.000 1.149 65 P CA 1.252 64.155 63.100 -0.328 0.000 0.817 65 P CB -0.057 31.076 31.700 -0.945 0.000 0.785 66 K N 0.813 121.242 120.400 0.049 0.000 1.973 66 K HA -0.212 4.108 4.320 0.000 0.000 0.212 66 K C 2.047 178.742 176.600 0.158 0.000 1.047 66 K CA 1.822 58.297 56.287 0.314 0.000 0.937 66 K CB -0.639 32.036 32.500 0.291 0.000 0.721 66 K HN -0.193 nan 8.250 nan 0.000 0.440 67 K N 0.879 121.272 120.400 -0.012 0.000 2.160 67 K HA -0.097 4.223 4.320 0.000 0.000 0.206 67 K C 1.934 178.585 176.600 0.085 0.000 1.047 67 K CA 1.253 57.498 56.287 -0.070 0.000 0.930 67 K CB -0.350 32.031 32.500 -0.198 0.000 0.720 67 K HN 0.074 nan 8.250 nan 0.000 0.450 68 V N 0.423 120.382 119.914 0.076 0.000 2.295 68 V HA -0.264 3.856 4.120 0.000 0.000 0.246 68 V C 2.318 178.434 176.094 0.038 0.000 1.049 68 V CA 1.735 64.070 62.300 0.059 0.000 1.024 68 V CB -0.427 31.431 31.823 0.059 0.000 0.648 68 V HN 0.341 nan 8.190 nan 0.000 0.447 69 M N -1.673 117.977 119.600 0.083 0.000 2.175 69 M HA -0.150 4.330 4.480 0.000 0.000 0.264 69 M C 1.982 178.333 176.300 0.086 0.000 1.063 69 M CA 1.539 56.869 55.300 0.050 0.000 1.119 69 M CB -1.196 31.502 32.600 0.164 0.000 1.377 69 M HN 0.612 nan 8.290 nan 0.000 0.415 70 W N 2.567 123.867 121.300 0.000 0.000 2.333 70 W HA -0.210 4.450 4.660 -0.000 0.000 0.316 70 W C 2.035 178.546 176.519 -0.014 0.000 1.215 70 W CA 1.758 59.110 57.345 0.013 0.000 1.278 70 W CB -0.639 28.772 29.460 -0.083 0.000 1.154 70 W HN 0.264 nan 8.180 nan 0.000 0.486 71 N N -0.374 118.356 118.700 0.049 0.000 2.137 71 N HA -0.182 4.558 4.740 0.000 0.000 0.190 71 N C 1.579 176.950 175.510 -0.232 0.000 1.017 71 N CA 2.548 55.527 53.050 -0.118 0.000 0.859 71 N CB -1.015 37.472 38.487 0.001 0.000 1.002 71 N HN 0.205 nan 8.380 nan 0.000 0.428 72 T N 0.726 115.151 114.554 -0.214 0.000 2.746 72 T HA -0.042 4.308 4.350 0.000 0.000 0.267 72 T C 1.990 176.477 174.700 -0.355 0.000 1.039 72 T CA 1.348 63.269 62.100 -0.298 0.000 1.142 72 T CB -0.375 68.315 68.868 -0.296 0.000 0.866 72 T HN 0.339 nan 8.240 nan 0.000 0.444 73 A N 1.314 123.930 122.820 -0.340 0.000 1.902 73 A HA -0.055 4.265 4.320 0.000 0.000 0.217 73 A C 2.509 179.831 177.584 -0.436 0.000 1.181 73 A CA 1.373 53.187 52.037 -0.372 0.000 0.623 73 A CB -1.082 17.765 19.000 -0.256 0.000 0.818 73 A HN 0.371 nan 8.150 nan 0.000 0.443 74 V N -0.249 119.348 119.914 -0.529 0.000 2.982 74 V HA -0.252 3.868 4.120 0.000 0.000 0.265 74 V C 2.162 177.861 176.094 -0.657 0.000 1.122 74 V CA 1.904 63.801 62.300 -0.671 0.000 1.143 74 V CB -1.289 30.015 31.823 -0.865 0.000 0.726 74 V HN 0.671 nan 8.190 nan 0.000 0.507 75 H N -0.831 117.926 119.070 -0.521 0.000 2.482 75 H HA 0.008 4.564 4.556 0.000 0.000 0.286 75 H C 2.440 177.565 175.328 -0.338 0.000 1.017 75 H CA 1.180 57.004 56.048 -0.374 0.000 1.322 75 H CB 0.486 30.084 29.762 -0.274 0.000 1.426 75 H HN 0.424 nan 8.280 nan 0.000 0.546 76 S N 0.430 115.937 115.700 -0.322 0.000 2.371 76 S HA -0.105 4.365 4.470 0.000 0.000 0.224 76 S C 1.892 176.164 174.600 -0.547 0.000 1.029 76 S CA 0.815 58.746 58.200 -0.448 0.000 0.978 76 S CB 0.098 63.037 63.200 -0.435 0.000 0.833 76 S HN 0.342 nan 8.310 nan 0.000 0.466 77 E N 0.650 120.624 120.200 -0.376 0.000 2.130 77 E HA -0.099 4.251 4.350 0.000 0.000 0.196 77 E C 1.494 178.177 176.600 0.139 0.000 0.998 77 E CA 1.148 57.464 56.400 -0.140 0.000 0.806 77 E CB -0.222 29.355 29.700 -0.205 0.000 0.738 77 E HN 0.423 nan 8.360 nan 0.000 0.459 78 F N -0.499 119.377 119.950 -0.123 0.000 2.219 78 F HA 0.106 4.633 4.527 -0.000 0.000 0.294 78 F C 2.196 177.985 175.800 -0.019 0.000 1.086 78 F CA 0.620 58.592 58.000 -0.047 0.000 1.330 78 F CB -0.973 37.914 39.000 -0.187 0.000 1.047 78 F HN 0.094 nan 8.300 nan 0.000 0.495 79 M N -0.415 119.205 119.600 0.034 0.000 2.260 79 M HA -0.245 4.235 4.480 0.000 0.000 0.261 79 M C 1.926 178.316 176.300 0.149 0.000 1.066 79 M CA 1.749 57.044 55.300 -0.008 0.000 1.082 79 M CB -0.379 32.145 32.600 -0.126 0.000 1.388 79 M HN 0.066 nan 8.290 nan 0.000 0.419 80 H N -0.173 118.994 119.070 0.162 0.000 2.502 80 H HA 0.029 4.585 4.556 0.000 0.000 0.283 80 H C 0.807 176.253 175.328 0.198 0.000 1.015 80 H CA 1.037 57.177 56.048 0.154 0.000 1.298 80 H CB -0.146 29.692 29.762 0.126 0.000 1.411 80 H HN 0.482 nan 8.280 nan 0.000 0.556 81 D N -1.549 119.081 120.400 0.384 0.000 2.398 81 D HA -0.013 4.627 4.640 0.000 0.000 0.210 81 D C 1.751 178.280 176.300 0.381 0.000 1.094 81 D CA 0.089 54.299 54.000 0.350 0.000 0.839 81 D CB -0.053 41.002 40.800 0.425 0.000 0.963 81 D HN 0.314 nan 8.370 nan 0.000 0.506 82 H N 1.411 120.637 119.070 0.260 0.000 2.390 82 H HA -0.079 4.477 4.556 0.000 0.000 0.298 82 H C 1.938 177.483 175.328 0.362 0.000 1.106 82 H CA 1.963 58.189 56.048 0.297 0.000 1.297 82 H CB 0.128 29.985 29.762 0.158 0.000 1.375 82 H HN 0.116 nan 8.280 nan 0.000 0.509 83 A N 0.108 123.080 122.820 0.254 0.000 1.898 83 A HA -0.158 4.162 4.320 0.000 0.000 0.216 83 A C 2.197 179.798 177.584 0.028 0.000 1.181 83 A CA 1.680 53.793 52.037 0.128 0.000 0.620 83 A CB -0.362 18.706 19.000 0.113 0.000 0.819 83 A HN 0.496 nan 8.150 nan 0.000 0.442 84 D N -1.401 119.008 120.400 0.015 0.000 2.144 84 D HA -0.144 4.496 4.640 0.000 0.000 0.199 84 D C 0.884 177.013 176.300 -0.285 0.000 0.984 84 D CA 1.272 55.187 54.000 -0.142 0.000 0.834 84 D CB -0.163 40.526 40.800 -0.186 0.000 0.955 84 D HN 0.590 nan 8.370 nan 0.000 0.465 85 Y N 0.022 120.276 120.300 -0.078 0.000 2.477 85 Y HA 0.190 4.740 4.550 0.000 0.000 0.303 85 Y C 1.735 177.354 175.900 -0.467 0.000 1.202 85 Y CA 0.493 58.496 58.100 -0.162 0.000 1.282 85 Y CB 0.310 38.788 38.460 0.029 0.000 1.071 85 Y HN 0.045 nan 8.280 nan 0.000 0.510 86 G N -1.129 107.488 108.800 -0.306 0.000 2.157 86 G HA2 -0.279 3.681 3.960 0.000 0.000 0.248 86 G HA3 -0.279 3.681 3.960 0.000 0.000 0.248 86 G C -0.077 174.520 174.900 -0.505 0.000 0.979 86 G CA -0.149 44.700 45.100 -0.419 0.000 0.650 86 G HN 0.237 nan 8.290 nan 0.000 0.529 87 F N -0.031 119.800 119.950 -0.199 0.000 2.509 87 F HA 0.715 5.242 4.527 0.000 0.000 0.334 87 F C -1.039 174.729 175.800 -0.053 0.000 1.060 87 F CA -2.491 55.391 58.000 -0.197 0.000 0.997 87 F CB 0.470 39.129 39.000 -0.568 0.000 1.271 87 F HN -0.139 nan 8.300 nan 0.000 0.488 88 P HA 0.228 nan 4.420 nan 0.000 0.341 88 P C -0.699 176.783 177.300 0.303 0.000 1.407 88 P CA -0.049 63.181 63.100 0.218 0.000 0.837 88 P CB 0.439 32.245 31.700 0.176 0.000 2.024 89 S N -3.212 112.623 115.700 0.224 0.000 2.903 89 S HA 0.522 4.992 4.470 0.000 0.000 0.314 89 S C 0.031 174.702 174.600 0.119 0.000 1.177 89 S CA -0.666 57.656 58.200 0.203 0.000 0.859 89 S CB -0.088 63.210 63.200 0.164 0.000 1.265 89 S HN 0.382 nan 8.310 nan 0.000 0.584 90 C N 0.243 119.594 119.300 0.085 0.000 2.750 90 C HA 0.654 5.114 4.460 0.000 0.000 0.081 90 C C 1.174 176.203 174.990 0.065 0.000 2.349 90 C CA 0.546 59.595 59.018 0.053 0.000 1.391 90 C CB -0.280 27.473 27.740 0.021 0.000 2.314 90 C HN 0.999 nan 8.230 nan 0.000 0.422 91 E N -0.165 120.078 120.200 0.071 0.000 1.691 91 E HA 0.264 4.614 4.350 0.000 0.000 0.228 91 E C 0.650 177.301 176.600 0.084 0.000 1.065 91 E CA 1.207 57.650 56.400 0.072 0.000 1.388 91 E CB -0.332 29.401 29.700 0.056 0.000 4.221 91 E HN 0.989 nan 8.360 nan 0.000 0.873 92 G N 1.674 110.528 108.800 0.090 0.000 2.152 92 G HA2 -0.047 3.913 3.960 0.000 0.000 0.058 92 G HA3 -0.047 3.913 3.960 0.000 0.000 0.058 92 G C -1.232 173.741 174.900 0.121 0.000 0.966 92 G CA -0.216 44.950 45.100 0.110 0.000 1.149 92 G HN 0.130 nan 8.290 nan 0.000 0.402 93 K N 0.774 121.242 120.400 0.113 0.000 4.918 93 K HA -0.194 4.126 4.320 0.000 0.000 0.303 93 K C -0.536 176.147 176.600 0.140 0.000 0.665 93 K CA 0.719 57.070 56.287 0.106 0.000 0.792 93 K CB -0.895 31.637 32.500 0.055 0.000 2.088 93 K HN 0.649 nan 8.250 nan 0.000 0.354 94 F N 2.994 122.971 119.950 0.044 0.000 2.411 94 F HA 0.272 4.799 4.527 0.000 0.000 0.350 94 F C 0.166 176.008 175.800 0.070 0.000 1.114 94 F CA -1.397 56.628 58.000 0.042 0.000 1.135 94 F CB 0.711 39.736 39.000 0.042 0.000 1.120 94 F HN 0.183 nan 8.300 nan 0.000 0.495 95 N N 7.445 125.747 118.700 -0.662 0.000 2.469 95 N HA -0.020 4.720 4.740 0.000 0.000 0.239 95 N C 0.766 175.673 175.510 -1.006 0.000 1.053 95 N CA -0.361 52.310 53.050 -0.631 0.000 0.937 95 N CB 0.041 38.367 38.487 -0.268 0.000 1.163 95 N HN 0.948 nan 8.380 nan 0.000 0.509 96 W N 5.424 126.021 121.300 -1.171 0.000 2.338 96 W HA -0.111 4.549 4.660 -0.000 0.000 0.304 96 W C 1.388 177.730 176.519 -0.296 0.000 1.212 96 W CA 0.997 57.942 57.345 -0.668 0.000 1.264 96 W CB -0.049 29.278 29.460 -0.221 0.000 1.142 96 W HN 0.567 nan 8.180 nan 0.000 0.512 97 R N 0.487 121.061 120.500 0.124 0.000 2.134 97 R HA -0.221 4.119 4.340 0.000 0.000 0.248 97 R C 2.067 178.379 176.300 0.019 0.000 1.143 97 R CA 2.421 58.581 56.100 0.100 0.000 0.957 97 R CB -0.981 29.323 30.300 0.007 0.000 0.867 97 R HN 0.166 nan 8.270 nan 0.000 0.441 98 V N 1.079 120.956 119.914 -0.061 0.000 2.216 98 V HA -0.267 3.853 4.120 0.000 0.000 0.243 98 V C 2.380 178.442 176.094 -0.053 0.000 1.044 98 V CA 1.848 64.113 62.300 -0.059 0.000 0.995 98 V CB -0.598 31.179 31.823 -0.077 0.000 0.633 98 V HN 0.275 nan 8.190 nan 0.000 0.446 99 I N 0.051 120.580 120.570 -0.068 0.000 2.315 99 I HA -0.225 3.945 4.170 0.000 0.000 0.251 99 I C 2.389 178.449 176.117 -0.095 0.000 1.125 99 I CA 1.679 62.946 61.300 -0.055 0.000 1.392 99 I CB -0.633 37.377 38.000 0.017 0.000 1.065 99 I HN 0.222 nan 8.210 nan 0.000 0.424 100 K N 0.786 121.113 120.400 -0.122 0.000 1.985 100 K HA -0.231 4.089 4.320 0.000 0.000 0.210 100 K C 1.988 178.580 176.600 -0.013 0.000 1.047 100 K CA 2.121 58.360 56.287 -0.080 0.000 0.932 100 K CB -0.389 32.145 32.500 0.057 0.000 0.716 100 K HN 0.468 nan 8.250 nan 0.000 0.439 101 E N 0.610 120.813 120.200 0.005 0.000 2.065 101 E HA -0.237 4.113 4.350 0.000 0.000 0.201 101 E C 2.105 178.709 176.600 0.007 0.000 1.016 101 E CA 2.169 58.575 56.400 0.010 0.000 0.818 101 E CB -0.079 29.624 29.700 0.005 0.000 0.749 101 E HN 0.365 nan 8.360 nan 0.000 0.453 102 K N 0.392 120.790 120.400 -0.004 0.000 2.097 102 K HA -0.149 4.171 4.320 0.000 0.000 0.206 102 K C 2.246 178.865 176.600 0.031 0.000 1.049 102 K CA 0.915 57.203 56.287 0.000 0.000 0.933 102 K CB -0.167 32.319 32.500 -0.024 0.000 0.717 102 K HN 0.003 nan 8.250 nan 0.000 0.442 103 R N 1.533 122.047 120.500 0.022 0.000 2.096 103 R HA -0.158 4.182 4.340 0.000 0.000 0.235 103 R C 1.103 177.438 176.300 0.058 0.000 1.127 103 R CA 1.716 57.850 56.100 0.057 0.000 0.968 103 R CB -0.171 30.130 30.300 0.002 0.000 0.861 103 R HN 0.270 nan 8.270 nan 0.000 0.440 104 D N 0.284 120.701 120.400 0.028 0.000 2.144 104 D HA -0.105 4.535 4.640 0.000 0.000 0.200 104 D C 1.664 177.985 176.300 0.036 0.000 0.978 104 D CA 1.315 55.325 54.000 0.017 0.000 0.833 104 D CB -0.068 40.743 40.800 0.017 0.000 0.961 104 D HN 0.330 nan 8.370 nan 0.000 0.470 105 A N 0.418 123.271 122.820 0.055 0.000 2.067 105 A HA -0.199 4.121 4.320 0.000 0.000 0.219 105 A C 2.002 179.660 177.584 0.123 0.000 1.158 105 A CA 0.819 52.894 52.037 0.064 0.000 0.661 105 A CB -0.626 18.402 19.000 0.046 0.000 0.801 105 A HN 0.251 nan 8.150 nan 0.000 0.452 106 Y N 0.414 120.698 120.300 -0.026 0.000 2.243 106 Y HA -0.047 4.503 4.550 -0.000 0.000 0.293 106 Y C 2.256 178.144 175.900 -0.020 0.000 1.124 106 Y CA 1.203 59.287 58.100 -0.027 0.000 1.159 106 Y CB -0.557 37.881 38.460 -0.037 0.000 1.008 106 Y HN 0.064 nan 8.280 nan 0.000 0.527 107 V N -0.340 119.518 119.914 -0.093 0.000 2.407 107 V HA -0.271 3.849 4.120 0.000 0.000 0.248 107 V C 2.432 178.482 176.094 -0.073 0.000 1.055 107 V CA 2.046 64.234 62.300 -0.186 0.000 1.049 107 V CB -0.962 30.776 31.823 -0.142 0.000 0.662 107 V HN 0.355 nan 8.190 nan 0.000 0.455 108 S N -0.300 115.396 115.700 -0.007 0.000 2.356 108 S HA -0.213 4.257 4.470 0.000 0.000 0.223 108 S C 2.114 176.733 174.600 0.033 0.000 1.032 108 S CA 1.565 59.776 58.200 0.017 0.000 1.005 108 S CB -0.326 62.890 63.200 0.028 0.000 0.867 108 S HN 0.505 nan 8.310 nan 0.000 0.449 109 R N 0.831 121.368 120.500 0.062 0.000 2.083 109 R HA -0.002 4.338 4.340 0.000 0.000 0.237 109 R C 2.271 178.600 176.300 0.049 0.000 1.137 109 R CA 1.216 57.362 56.100 0.076 0.000 0.951 109 R CB -0.571 29.817 30.300 0.145 0.000 0.851 109 R HN 0.343 nan 8.270 nan 0.000 0.434 110 L N 0.308 121.541 121.223 0.017 0.000 2.042 110 L HA -0.234 4.106 4.340 0.000 0.000 0.210 110 L C 1.759 178.704 176.870 0.125 0.000 1.076 110 L CA 1.646 56.489 54.840 0.004 0.000 0.749 110 L CB -0.522 41.467 42.059 -0.118 0.000 0.893 110 L HN 0.343 nan 8.230 nan 0.000 0.432 111 N N -0.187 118.567 118.700 0.089 0.000 2.084 111 N HA -0.158 4.582 4.740 0.000 0.000 0.190 111 N C 1.936 177.517 175.510 0.119 0.000 1.030 111 N CA 1.102 54.223 53.050 0.118 0.000 0.849 111 N CB -0.208 38.307 38.487 0.046 0.000 1.012 111 N HN 0.304 nan 8.380 nan 0.000 0.423 112 A N 1.085 123.945 122.820 0.067 0.000 1.933 112 A HA -0.100 4.220 4.320 0.000 0.000 0.218 112 A C 2.117 179.721 177.584 0.035 0.000 1.175 112 A CA 0.995 53.062 52.037 0.049 0.000 0.628 112 A CB -0.612 18.408 19.000 0.033 0.000 0.814 112 A HN 0.218 nan 8.150 nan 0.000 0.444 113 I N -2.125 118.444 120.570 -0.002 0.000 2.202 113 I HA -0.260 3.910 4.170 0.000 0.000 0.242 113 I C 2.355 178.409 176.117 -0.106 0.000 1.091 113 I CA 1.409 62.654 61.300 -0.092 0.000 1.368 113 I CB -0.387 37.488 38.000 -0.209 0.000 1.058 113 I HN 0.375 nan 8.210 nan 0.000 0.410 114 Y N 0.674 120.974 120.300 0.001 0.000 2.181 114 Y HA -0.250 4.300 4.550 0.000 0.000 0.288 114 Y C 2.775 178.705 175.900 0.050 0.000 1.146 114 Y CA 1.195 59.304 58.100 0.015 0.000 1.164 114 Y CB -0.476 37.974 38.460 -0.017 0.000 0.982 114 Y HN 0.153 nan 8.280 nan 0.000 0.515 115 Q N 0.519 120.426 119.800 0.178 0.000 2.030 115 Q HA -0.251 4.089 4.340 0.000 0.000 0.204 115 Q C 2.153 178.214 176.000 0.103 0.000 0.986 115 Q CA 1.779 57.653 55.803 0.118 0.000 0.843 115 Q CB -0.869 27.916 28.738 0.078 0.000 0.904 115 Q HN 0.621 nan 8.270 nan 0.000 0.420 116 N N 0.247 118.994 118.700 0.079 0.000 2.058 116 N HA -0.162 4.578 4.740 0.000 0.000 0.191 116 N C 1.568 177.135 175.510 0.095 0.000 1.037 116 N CA 1.128 54.217 53.050 0.064 0.000 0.848 116 N CB -0.159 38.350 38.487 0.037 0.000 1.021 116 N HN 0.306 nan 8.380 nan 0.000 0.422 117 N N 0.176 118.951 118.700 0.126 0.000 2.061 117 N HA -0.160 4.580 4.740 0.000 0.000 0.193 117 N C 1.790 177.524 175.510 0.374 0.000 1.030 117 N CA 0.911 54.123 53.050 0.271 0.000 0.856 117 N CB 0.021 38.630 38.487 0.204 0.000 1.023 117 N HN 0.203 nan 8.380 nan 0.000 0.424 118 L N 0.982 122.405 121.223 0.334 0.000 1.976 118 L HA -0.150 4.190 4.340 0.000 0.000 0.209 118 L C 2.914 179.787 176.870 0.005 0.000 1.071 118 L CA 1.978 56.932 54.840 0.191 0.000 0.746 118 L CB -2.076 40.101 42.059 0.197 0.000 0.890 118 L HN 0.384 nan 8.230 nan 0.000 0.432 119 T N -3.122 111.459 114.554 0.044 0.000 2.897 119 T HA -0.251 4.099 4.350 0.000 0.000 0.271 119 T C 1.933 176.631 174.700 -0.004 0.000 1.084 119 T CA 1.441 63.553 62.100 0.020 0.000 1.123 119 T CB -0.145 68.745 68.868 0.037 0.000 0.865 119 T HN 0.213 nan 8.240 nan 0.000 0.496 120 K N 0.332 120.722 120.400 -0.015 0.000 2.137 120 K HA 0.160 4.480 4.320 0.000 0.000 0.202 120 K C 2.424 178.917 176.600 -0.178 0.000 1.052 120 K CA 0.748 57.014 56.287 -0.035 0.000 0.961 120 K CB -0.181 32.327 32.500 0.014 0.000 0.741 120 K HN 0.325 nan 8.250 nan 0.000 0.452 121 S N 0.613 116.090 115.700 -0.373 0.000 2.603 121 S HA -0.089 4.381 4.470 0.000 0.000 0.229 121 S C -0.741 173.280 174.600 -0.964 0.000 0.972 121 S CA 0.605 58.327 58.200 -0.796 0.000 0.935 121 S CB -0.733 61.615 63.200 -1.420 0.000 0.769 121 S HN 0.567 nan 8.310 nan 0.000 0.536 122 H N -0.786 118.161 119.070 -0.206 0.000 2.740 122 H HA -0.135 4.421 4.556 0.000 0.000 0.327 122 H C -0.689 174.556 175.328 -0.139 0.000 1.077 122 H CA 0.796 56.761 56.048 -0.137 0.000 1.088 122 H CB -2.927 26.774 29.762 -0.103 0.000 1.619 122 H HN 0.417 nan 8.280 nan 0.000 0.386 123 I N 1.364 121.912 120.570 -0.038 0.000 2.466 123 I HA 0.178 4.348 4.170 0.000 0.000 0.289 123 I C 0.224 176.356 176.117 0.025 0.000 1.026 123 I CA -1.002 60.285 61.300 -0.022 0.000 1.078 123 I CB 1.654 39.593 38.000 -0.102 0.000 1.249 123 I HN 0.376 nan 8.210 nan 0.000 0.429 124 E N 7.451 127.698 120.200 0.079 0.000 2.059 124 E HA 0.128 4.478 4.350 0.000 0.000 0.262 124 E C -0.113 176.489 176.600 0.004 0.000 1.230 124 E CA 0.157 56.613 56.400 0.092 0.000 0.951 124 E CB 0.430 30.283 29.700 0.255 0.000 1.038 124 E HN 0.442 nan 8.360 nan 0.000 0.425 125 I N 4.900 125.467 120.570 -0.005 0.000 2.268 125 I HA 0.010 4.180 4.170 0.000 0.000 0.298 125 I C 0.758 176.833 176.117 -0.070 0.000 1.185 125 I CA -0.610 60.663 61.300 -0.044 0.000 1.548 125 I CB -0.538 37.453 38.000 -0.016 0.000 1.492 125 I HN 0.352 nan 8.210 nan 0.000 0.711 126 I N 5.010 125.491 120.570 -0.148 0.000 2.598 126 I HA 0.099 4.269 4.170 0.000 0.000 0.284 126 I C 0.126 176.147 176.117 -0.160 0.000 1.140 126 I CA 0.304 61.492 61.300 -0.187 0.000 1.420 126 I CB 0.160 37.876 38.000 -0.474 0.000 1.387 126 I HN 0.374 nan 8.210 nan 0.000 0.553 127 R N 5.765 126.215 120.500 -0.084 0.000 2.445 127 R HA 0.864 5.204 4.340 0.000 0.000 0.308 127 R C 0.045 176.327 176.300 -0.030 0.000 0.961 127 R CA -0.375 55.692 56.100 -0.055 0.000 0.862 127 R CB 1.598 31.887 30.300 -0.017 0.000 1.144 127 R HN 1.076 nan 8.270 nan 0.000 0.447 128 G N 0.749 109.535 108.800 -0.024 0.000 2.362 128 G HA2 -0.089 3.871 3.960 0.000 0.000 0.288 128 G HA3 -0.089 3.871 3.960 0.000 0.000 0.288 128 G C -1.956 172.959 174.900 0.025 0.000 1.305 128 G CA -0.973 44.142 45.100 0.025 0.000 0.910 128 G HN 0.658 nan 8.290 nan 0.000 0.518 129 H N 0.373 119.439 119.070 -0.007 0.000 2.552 129 H HA 0.747 5.303 4.556 -0.000 0.000 0.311 129 H C 0.547 175.857 175.328 -0.031 0.000 1.071 129 H CA 0.640 56.683 56.048 -0.008 0.000 1.307 129 H CB 1.014 30.785 29.762 0.016 0.000 1.416 129 H HN 0.884 nan 8.280 nan 0.000 0.464 130 A N 3.776 126.328 122.820 -0.445 0.000 2.264 130 A HA 0.857 5.177 4.320 0.000 0.000 0.304 130 A C -0.677 176.754 177.584 -0.255 0.000 1.100 130 A CA 0.109 51.965 52.037 -0.302 0.000 0.839 130 A CB 0.491 19.291 19.000 -0.333 0.000 1.121 130 A HN 0.986 nan 8.150 nan 0.000 0.496 131 A N -0.364 122.360 122.820 -0.159 0.000 2.597 131 A HA 0.618 4.938 4.320 0.000 0.000 0.292 131 A C -1.330 176.174 177.584 -0.133 0.000 1.057 131 A CA -0.635 51.383 52.037 -0.031 0.000 0.674 131 A CB 0.281 19.354 19.000 0.122 0.000 1.278 131 A HN 0.709 nan 8.150 nan 0.000 0.416 132 F N 1.300 121.266 119.950 0.027 0.000 2.385 132 F HA 0.588 5.115 4.527 0.000 0.000 0.336 132 F C 1.488 177.307 175.800 0.032 0.000 1.100 132 F CA 0.774 58.789 58.000 0.026 0.000 1.116 132 F CB 2.049 41.060 39.000 0.017 0.000 1.166 132 F HN 0.746 nan 8.300 nan 0.000 0.511 133 T N -2.291 112.380 114.554 0.194 0.000 2.889 133 T HA 0.326 4.676 4.350 0.000 0.000 0.278 133 T C 1.106 175.881 174.700 0.126 0.000 0.995 133 T CA -0.020 62.155 62.100 0.125 0.000 0.966 133 T CB 1.111 70.025 68.868 0.077 0.000 1.237 133 T HN 0.532 nan 8.240 nan 0.000 0.591 134 S N -0.191 115.558 115.700 0.082 0.000 2.345 134 S HA -0.026 4.444 4.470 0.000 0.000 0.219 134 S C 0.255 174.894 174.600 0.065 0.000 1.031 134 S CA 0.642 58.881 58.200 0.065 0.000 0.984 134 S CB -1.289 61.938 63.200 0.045 0.000 0.874 134 S HN 0.795 nan 8.310 nan 0.000 0.451 135 D N 4.180 124.615 120.400 0.058 0.000 7.932 135 D HA -0.052 4.588 4.640 0.000 0.000 0.126 135 D C -1.505 174.829 176.300 0.055 0.000 1.199 135 D CA 0.377 54.409 54.000 0.053 0.000 0.846 135 D CB -0.371 40.462 40.800 0.055 0.000 1.666 135 D HN 0.191 nan 8.370 nan 0.000 0.958 136 P HA -0.271 nan 4.420 nan 0.000 0.227 136 P C 0.224 177.548 177.300 0.040 0.000 1.141 136 P CA 1.603 64.724 63.100 0.034 0.000 0.964 136 P CB 0.223 31.939 31.700 0.026 0.000 0.784 137 K N -0.906 119.521 120.400 0.044 0.000 2.130 137 K HA 0.278 4.598 4.320 0.000 0.000 0.268 137 K C -2.422 174.224 176.600 0.076 0.000 0.983 137 K CA -2.498 53.819 56.287 0.050 0.000 0.893 137 K CB 0.265 32.789 32.500 0.041 0.000 1.066 137 K HN -0.130 nan 8.250 nan 0.000 0.450 138 P HA -0.141 nan 4.420 nan 0.000 0.248 138 P C -1.263 176.118 177.300 0.135 0.000 1.127 138 P CA 1.017 64.211 63.100 0.157 0.000 0.801 138 P CB 0.121 31.907 31.700 0.143 0.000 0.732 139 T N 3.778 118.416 114.554 0.139 0.000 2.993 139 T HA 0.608 4.958 4.350 0.000 0.000 0.312 139 T C -0.139 174.535 174.700 -0.043 0.000 1.115 139 T CA -0.519 61.612 62.100 0.053 0.000 1.027 139 T CB 0.839 69.743 68.868 0.061 0.000 1.116 139 T HN 0.221 nan 8.240 nan 0.000 0.464 140 I N 0.108 120.604 120.570 -0.123 0.000 2.693 140 I HA 0.959 5.129 4.170 0.000 0.000 0.303 140 I C -0.332 175.765 176.117 -0.033 0.000 1.025 140 I CA -1.131 60.036 61.300 -0.222 0.000 1.086 140 I CB 1.754 39.485 38.000 -0.448 0.000 1.268 140 I HN 0.598 nan 8.210 nan 0.000 0.440 141 E N 3.765 123.948 120.200 -0.028 0.000 2.235 141 E HA 0.808 5.158 4.350 0.000 0.000 0.265 141 E C -1.478 175.158 176.600 0.060 0.000 0.940 141 E CA -0.922 55.517 56.400 0.066 0.000 0.819 141 E CB 2.126 31.858 29.700 0.053 0.000 1.206 141 E HN 0.518 nan 8.360 nan 0.000 0.409 142 V N 1.714 121.711 119.914 0.138 0.000 2.577 142 V HA 0.270 4.390 4.120 0.000 0.000 0.294 142 V C -0.500 175.670 176.094 0.126 0.000 1.052 142 V CA -0.776 61.579 62.300 0.092 0.000 0.891 142 V CB 1.193 33.027 31.823 0.018 0.000 1.017 142 V HN 0.881 nan 8.190 nan 0.000 0.436 143 S N 3.153 118.913 115.700 0.100 0.000 3.549 143 S HA -0.184 4.286 4.470 0.000 0.000 0.366 143 S C 1.389 176.033 174.600 0.074 0.000 1.012 143 S CA 1.586 59.836 58.200 0.084 0.000 1.141 143 S CB -1.171 62.076 63.200 0.078 0.000 0.910 143 S HN 2.524 nan 8.310 nan 0.000 0.471 144 G N -0.883 107.958 108.800 0.069 0.000 2.147 144 G HA2 -0.283 3.677 3.960 0.000 0.000 0.244 144 G HA3 -0.283 3.677 3.960 0.000 0.000 0.244 144 G C -0.286 174.638 174.900 0.039 0.000 1.005 144 G CA 0.690 45.818 45.100 0.048 0.000 0.713 144 G HN 0.700 nan 8.290 nan 0.000 0.515 145 K N 0.075 120.515 120.400 0.068 0.000 2.378 145 K HA 0.659 4.979 4.320 0.000 0.000 0.252 145 K C -0.257 176.344 176.600 0.001 0.000 0.931 145 K CA -0.669 55.619 56.287 0.002 0.000 0.794 145 K CB 1.170 33.691 32.500 0.035 0.000 1.181 145 K HN 0.126 nan 8.250 nan 0.000 0.425 146 K N 2.933 123.243 120.400 -0.151 0.000 2.235 146 K HA 0.389 4.709 4.320 0.000 0.000 0.266 146 K C -1.139 175.335 176.600 -0.209 0.000 0.980 146 K CA -0.726 55.517 56.287 -0.073 0.000 0.849 146 K CB 1.094 33.574 32.500 -0.033 0.000 1.098 146 K HN 0.412 nan 8.250 nan 0.000 0.445 147 Y N -0.079 120.206 120.300 -0.025 0.000 2.524 147 Y HA 0.503 5.053 4.550 -0.000 0.000 0.344 147 Y C 0.484 176.372 175.900 -0.019 0.000 1.012 147 Y CA -0.780 57.316 58.100 -0.007 0.000 1.068 147 Y CB 2.524 40.920 38.460 -0.106 0.000 1.249 147 Y HN 0.493 nan 8.280 nan 0.000 0.468 148 T N 0.574 115.249 114.554 0.201 0.000 2.792 148 T HA 0.891 5.241 4.350 0.000 0.000 0.303 148 T C -1.966 172.844 174.700 0.183 0.000 1.310 148 T CA -0.255 61.926 62.100 0.135 0.000 1.007 148 T CB 1.311 70.240 68.868 0.102 0.000 1.335 148 T HN 1.183 nan 8.240 nan 0.000 0.504 149 A N 2.877 125.789 122.820 0.154 0.000 2.594 149 A HA 0.637 4.957 4.320 0.000 0.000 0.301 149 A C -2.440 175.226 177.584 0.137 0.000 1.022 149 A CA -0.747 51.401 52.037 0.187 0.000 0.738 149 A CB 0.586 19.747 19.000 0.267 0.000 1.263 149 A HN 0.536 nan 8.150 nan 0.000 0.409 150 P HA -0.181 nan 4.420 nan 0.000 0.219 150 P C 0.094 177.300 177.300 -0.157 0.000 1.153 150 P CA 1.603 64.617 63.100 -0.143 0.000 0.865 150 P CB -0.232 31.267 31.700 -0.335 0.000 0.788 151 H N -0.482 118.804 119.070 0.359 0.000 2.589 151 H HA 0.508 5.064 4.556 -0.000 0.000 0.335 151 H C 0.107 175.767 175.328 0.552 0.000 1.019 151 H CA -0.779 55.598 56.048 0.548 0.000 1.213 151 H CB 1.279 31.304 29.762 0.438 0.000 1.472 151 H HN 0.060 nan 8.280 nan 0.000 0.508 152 I N 4.078 125.009 120.570 0.601 0.000 2.418 152 I HA 0.162 4.332 4.170 0.000 0.000 0.287 152 I C -0.504 175.871 176.117 0.430 0.000 1.008 152 I CA -0.728 60.771 61.300 0.332 0.000 1.104 152 I CB 2.358 40.489 38.000 0.218 0.000 1.264 152 I HN 0.225 nan 8.210 nan 0.000 0.438 153 L N 7.766 129.109 121.223 0.200 0.000 2.307 153 L HA 0.610 4.950 4.340 0.000 0.000 0.284 153 L C -0.797 176.140 176.870 0.111 0.000 1.023 153 L CA -0.110 54.873 54.840 0.239 0.000 0.810 153 L CB 1.218 43.342 42.059 0.108 0.000 1.231 153 L HN 0.437 nan 8.230 nan 0.000 0.423 154 I N 5.791 126.460 120.570 0.165 0.000 2.307 154 I HA 0.461 4.631 4.170 0.000 0.000 0.289 154 I C 0.202 176.369 176.117 0.084 0.000 1.021 154 I CA -0.168 61.206 61.300 0.123 0.000 1.224 154 I CB 1.388 39.490 38.000 0.170 0.000 1.376 154 I HN 0.778 nan 8.210 nan 0.000 0.470 155 A N 3.678 126.518 122.820 0.034 0.000 3.214 155 A HA 0.289 4.609 4.320 0.000 0.000 0.304 155 A C 0.911 178.499 177.584 0.006 0.000 0.969 155 A CA -0.422 51.631 52.037 0.027 0.000 0.986 155 A CB -0.415 18.588 19.000 0.005 0.000 1.073 155 A HN 0.724 nan 8.150 nan 0.000 0.487 156 T N -2.036 112.534 114.554 0.025 0.000 3.194 156 T HA 0.422 4.772 4.350 0.000 0.000 0.251 156 T C 1.288 176.009 174.700 0.036 0.000 1.132 156 T CA 0.666 62.776 62.100 0.017 0.000 1.028 156 T CB -0.518 68.369 68.868 0.032 0.000 0.976 156 T HN 1.917 nan 8.240 nan 0.000 0.535 157 G N 0.387 109.212 108.800 0.043 0.000 2.601 157 G HA2 0.241 4.201 3.960 0.000 0.000 0.261 157 G HA3 0.241 4.201 3.960 0.000 0.000 0.261 157 G C -0.028 174.921 174.900 0.082 0.000 1.289 157 G CA -0.405 44.729 45.100 0.057 0.000 0.920 157 G HN 1.380 nan 8.290 nan 0.000 0.571 158 G N -1.621 107.232 108.800 0.087 0.000 2.733 158 G HA2 0.793 4.753 3.960 0.000 0.000 0.297 158 G HA3 0.793 4.753 3.960 0.000 0.000 0.297 158 G C -0.283 174.671 174.900 0.091 0.000 1.422 158 G CA 0.222 45.380 45.100 0.097 0.000 0.942 158 G HN 1.574 nan 8.290 nan 0.000 0.510 159 M N 0.915 120.564 119.600 0.080 0.000 2.811 159 M HA 0.753 5.233 4.480 0.000 0.000 0.303 159 M C -2.686 173.657 176.300 0.073 0.000 1.227 159 M CA -2.300 53.047 55.300 0.078 0.000 0.874 159 M CB 2.587 35.228 32.600 0.068 0.000 1.681 159 M HN 0.243 nan 8.290 nan 0.000 0.500 160 P HA 0.079 nan 4.420 nan 0.000 0.276 160 P C -0.918 176.414 177.300 0.053 0.000 1.230 160 P CA -0.023 63.120 63.100 0.072 0.000 0.776 160 P CB 1.212 32.965 31.700 0.088 0.000 0.888 161 S N 2.120 117.847 115.700 0.045 0.000 2.452 161 S HA 0.367 4.837 4.470 0.000 0.000 0.284 161 S C -0.191 174.400 174.600 -0.014 0.000 1.171 161 S CA -0.175 58.031 58.200 0.009 0.000 1.064 161 S CB -0.189 63.017 63.200 0.009 0.000 0.967 161 S HN 0.541 nan 8.310 nan 0.000 0.484 162 T N 5.770 120.272 114.554 -0.087 0.000 2.863 162 T HA 0.655 5.005 4.350 0.000 0.000 0.285 162 T C -2.639 171.844 174.700 -0.362 0.000 1.009 162 T CA -1.860 60.092 62.100 -0.247 0.000 0.989 162 T CB 1.086 69.874 68.868 -0.133 0.000 1.004 162 T HN 0.607 nan 8.240 nan 0.000 0.455 163 P HA 0.149 nan 4.420 nan 0.000 0.270 163 P C -0.755 176.377 177.300 -0.280 0.000 1.227 163 P CA -0.305 62.514 63.100 -0.469 0.000 0.788 163 P CB 0.408 31.668 31.700 -0.733 0.000 0.926 164 H N 0.838 119.781 119.070 -0.212 0.000 2.487 164 H HA 0.101 4.657 4.556 0.000 0.000 0.333 164 H C 0.909 176.172 175.328 -0.107 0.000 1.114 164 H CA -0.153 55.817 56.048 -0.131 0.000 1.310 164 H CB 1.481 31.187 29.762 -0.094 0.000 1.462 164 H HN 0.430 nan 8.280 nan 0.000 0.516 165 E N 1.803 122.098 120.200 0.157 0.000 2.331 165 E HA -0.116 4.234 4.350 0.000 0.000 0.199 165 E C 1.622 178.294 176.600 0.120 0.000 1.008 165 E CA 1.083 57.549 56.400 0.110 0.000 0.843 165 E CB 0.359 30.107 29.700 0.079 0.000 0.761 165 E HN 0.507 nan 8.360 nan 0.000 0.507 166 S N 0.214 116.015 115.700 0.169 0.000 2.343 166 S HA -0.226 4.244 4.470 0.000 0.000 0.219 166 S C 1.832 176.424 174.600 -0.012 0.000 1.033 166 S CA 1.505 59.702 58.200 -0.005 0.000 1.014 166 S CB -0.263 62.817 63.200 -0.201 0.000 0.915 166 S HN 0.353 nan 8.310 nan 0.000 0.435 167 Q N 0.183 119.973 119.800 -0.017 0.000 2.016 167 Q HA 0.138 4.478 4.340 0.000 0.000 0.200 167 Q C 0.213 176.207 176.000 -0.010 0.000 0.978 167 Q CA 0.823 56.612 55.803 -0.024 0.000 0.833 167 Q CB -0.011 28.703 28.738 -0.040 0.000 0.895 167 Q HN 0.452 nan 8.270 nan 0.000 0.427 168 I N 1.658 122.220 120.570 -0.013 0.000 2.464 168 I HA 0.283 4.453 4.170 0.000 0.000 0.277 168 I C -2.505 173.631 176.117 0.032 0.000 1.040 168 I CA -2.489 58.815 61.300 0.007 0.000 1.153 168 I CB 1.718 39.705 38.000 -0.021 0.000 1.274 168 I HN -0.213 nan 8.210 nan 0.000 0.469 169 P HA 0.149 nan 4.420 nan 0.000 0.269 169 P C 0.830 178.172 177.300 0.069 0.000 1.252 169 P CA 0.534 63.663 63.100 0.048 0.000 0.780 169 P CB 0.613 32.336 31.700 0.039 0.000 0.829 170 G N 3.135 111.981 108.800 0.076 0.000 2.159 170 G HA2 -0.159 3.801 3.960 0.000 0.000 0.170 170 G HA3 -0.159 3.801 3.960 0.000 0.000 0.170 170 G C 1.043 176.046 174.900 0.173 0.000 1.007 170 G CA 0.163 45.325 45.100 0.103 0.000 0.672 170 G HN 0.554 nan 8.290 nan 0.000 0.507 171 A N 1.261 124.163 122.820 0.136 0.000 1.851 171 A HA 0.115 4.435 4.320 0.000 0.000 0.216 171 A C 2.782 180.503 177.584 0.228 0.000 1.195 171 A CA 2.966 55.083 52.037 0.133 0.000 0.622 171 A CB -1.019 17.920 19.000 -0.101 0.000 0.831 171 A HN 1.758 nan 8.150 nan 0.000 0.444 172 S N 0.015 115.777 115.700 0.102 0.000 2.465 172 S HA -0.076 4.395 4.470 0.000 0.000 0.241 172 S C 1.575 176.264 174.600 0.148 0.000 1.000 172 S CA 1.431 59.691 58.200 0.100 0.000 0.964 172 S CB -0.736 62.481 63.200 0.029 0.000 0.763 172 S HN 0.441 nan 8.310 nan 0.000 0.512 173 L N 1.115 122.438 121.223 0.168 0.000 2.465 173 L HA 0.205 4.545 4.340 0.000 0.000 0.224 173 L C 1.647 178.581 176.870 0.107 0.000 1.145 173 L CA 0.233 55.142 54.840 0.114 0.000 0.834 173 L CB -0.877 41.231 42.059 0.083 0.000 0.944 173 L HN 0.438 nan 8.230 nan 0.000 0.451 174 G N 0.552 109.492 108.800 0.234 0.000 2.476 174 G HA2 0.497 4.457 3.960 0.000 0.000 0.269 174 G HA3 0.497 4.457 3.960 0.000 0.000 0.269 174 G C -0.437 174.510 174.900 0.079 0.000 1.195 174 G CA -0.461 44.630 45.100 -0.014 0.000 0.843 174 G HN 0.129 nan 8.290 nan 0.000 0.545 175 I N -0.532 120.008 120.570 -0.050 0.000 2.822 175 I HA 0.847 5.017 4.170 0.000 0.000 0.312 175 I C 0.380 176.529 176.117 0.054 0.000 1.011 175 I CA -0.776 60.547 61.300 0.039 0.000 1.105 175 I CB 2.515 40.526 38.000 0.019 0.000 1.291 175 I HN 0.633 nan 8.210 nan 0.000 0.474 176 T N 0.213 114.828 114.554 0.101 0.000 2.819 176 T HA 0.316 4.667 4.350 0.000 0.000 0.271 176 T C 1.245 175.985 174.700 0.066 0.000 0.986 176 T CA 0.100 62.258 62.100 0.096 0.000 0.989 176 T CB 0.970 69.918 68.868 0.132 0.000 1.396 176 T HN 0.848 nan 8.240 nan 0.000 0.597 177 S N 0.730 116.451 115.700 0.035 0.000 2.365 177 S HA -0.206 4.264 4.470 0.000 0.000 0.225 177 S C 1.373 176.033 174.600 0.100 0.000 1.039 177 S CA 1.845 60.034 58.200 -0.019 0.000 1.033 177 S CB -1.226 61.991 63.200 0.028 0.000 0.887 177 S HN 0.760 nan 8.310 nan 0.000 0.447 178 D N 2.497 123.022 120.400 0.208 0.000 2.156 178 D HA -0.054 4.586 4.640 0.000 0.000 0.190 178 D C 2.326 178.762 176.300 0.227 0.000 0.998 178 D CA 1.694 55.859 54.000 0.276 0.000 0.842 178 D CB -1.387 39.524 40.800 0.186 0.000 0.974 178 D HN 0.542 nan 8.370 nan 0.000 0.447 179 G N -0.017 108.874 108.800 0.153 0.000 2.475 179 G HA2 -0.312 3.648 3.960 0.000 0.000 0.220 179 G HA3 -0.312 3.648 3.960 0.000 0.000 0.220 179 G C 1.492 176.466 174.900 0.123 0.000 1.125 179 G CA 0.775 45.947 45.100 0.120 0.000 0.755 179 G HN 0.267 nan 8.290 nan 0.000 0.565 180 F N 1.080 121.001 119.950 -0.049 0.000 2.126 180 F HA 0.010 4.537 4.527 0.000 0.000 0.299 180 F C 1.783 177.589 175.800 0.011 0.000 1.096 180 F CA 0.871 58.812 58.000 -0.098 0.000 1.255 180 F CB -0.296 38.514 39.000 -0.316 0.000 0.997 180 F HN 0.094 nan 8.300 nan 0.000 0.479 181 F N 0.389 120.362 119.950 0.038 0.000 2.816 181 F HA 0.052 4.579 4.527 0.000 0.000 0.302 181 F C 1.839 177.635 175.800 -0.007 0.000 1.178 181 F CA 0.562 58.530 58.000 -0.052 0.000 1.421 181 F CB -0.825 38.216 39.000 0.069 0.000 1.114 181 F HN 0.141 nan 8.300 nan 0.000 0.573 182 Q N -0.702 119.190 119.800 0.153 0.000 2.214 182 Q HA 0.271 4.611 4.340 0.000 0.000 0.229 182 Q C 0.226 176.276 176.000 0.083 0.000 0.835 182 Q CA 0.006 55.878 55.803 0.116 0.000 0.953 182 Q CB 0.548 29.342 28.738 0.094 0.000 1.131 182 Q HN 0.236 nan 8.270 nan 0.000 0.501 183 L N 1.774 123.038 121.223 0.069 0.000 2.513 183 L HA 0.025 4.365 4.340 0.000 0.000 0.272 183 L C 1.055 177.970 176.870 0.075 0.000 1.187 183 L CA 0.272 55.095 54.840 -0.028 0.000 0.895 183 L CB 0.537 42.465 42.059 -0.217 0.000 1.147 183 L HN 0.216 nan 8.230 nan 0.000 0.483 184 E N 2.177 122.326 120.200 -0.085 0.000 2.474 184 E HA 0.091 4.441 4.350 0.000 0.000 0.194 184 E C -0.276 176.197 176.600 -0.213 0.000 1.041 184 E CA 0.359 56.742 56.400 -0.028 0.000 0.874 184 E CB 0.741 30.426 29.700 -0.025 0.000 0.914 184 E HN 0.606 nan 8.360 nan 0.000 0.498 185 E N 0.131 119.969 120.200 -0.603 0.000 2.321 185 E HA 0.226 4.576 4.350 0.000 0.000 0.278 185 E C -1.370 174.580 176.600 -1.083 0.000 0.902 185 E CA -0.626 55.380 56.400 -0.657 0.000 0.758 185 E CB 2.277 31.782 29.700 -0.325 0.000 1.213 185 E HN -0.080 nan 8.360 nan 0.000 0.426 186 L N 5.050 125.752 121.223 -0.869 0.000 2.500 186 L HA 0.290 4.630 4.340 0.000 0.000 0.272 186 L C -2.128 174.524 176.870 -0.362 0.000 1.149 186 L CA -0.769 53.673 54.840 -0.663 0.000 0.897 186 L CB 0.215 42.356 42.059 0.138 0.000 1.178 186 L HN 0.323 nan 8.230 nan 0.000 0.473 187 P HA 0.096 nan 4.420 nan 0.000 0.269 187 P C 0.777 178.028 177.300 -0.081 0.000 1.252 187 P CA -0.033 62.956 63.100 -0.185 0.000 0.780 187 P CB 1.200 32.803 31.700 -0.163 0.000 0.829 188 G N 4.124 112.886 108.800 -0.063 0.000 2.485 188 G HA2 -0.195 3.765 3.960 0.000 0.000 0.221 188 G HA3 -0.195 3.765 3.960 0.000 0.000 0.221 188 G C 0.839 175.730 174.900 -0.015 0.000 1.115 188 G CA 0.526 45.612 45.100 -0.024 0.000 0.751 188 G HN 0.412 nan 8.290 nan 0.000 0.567 189 R N 0.086 120.567 120.500 -0.030 0.000 2.451 189 R HA 0.564 4.904 4.340 0.000 0.000 0.307 189 R C -1.314 174.963 176.300 -0.038 0.000 0.965 189 R CA -0.403 55.680 56.100 -0.028 0.000 0.865 189 R CB 1.407 31.687 30.300 -0.032 0.000 1.174 189 R HN 0.047 nan 8.270 nan 0.000 0.455 190 S N 1.418 117.100 115.700 -0.030 0.000 2.532 190 S HA 0.659 5.129 4.470 0.000 0.000 0.301 190 S C -0.923 173.641 174.600 -0.061 0.000 1.083 190 S CA -0.569 57.605 58.200 -0.043 0.000 1.025 190 S CB 2.237 65.429 63.200 -0.013 0.000 1.056 190 S HN 0.253 nan 8.310 nan 0.000 0.494 191 V N 4.007 123.862 119.914 -0.098 0.000 2.525 191 V HA 0.529 4.649 4.120 0.000 0.000 0.299 191 V C -0.988 175.005 176.094 -0.168 0.000 1.034 191 V CA -0.452 61.776 62.300 -0.120 0.000 0.863 191 V CB 1.509 33.255 31.823 -0.129 0.000 0.999 191 V HN 0.768 nan 8.190 nan 0.000 0.423 192 I N 5.202 125.688 120.570 -0.140 0.000 2.436 192 I HA 0.523 4.693 4.170 0.000 0.000 0.289 192 I C -0.748 175.297 176.117 -0.121 0.000 1.010 192 I CA -0.972 60.236 61.300 -0.154 0.000 1.098 192 I CB 2.261 40.189 38.000 -0.120 0.000 1.266 192 I HN 0.221 nan 8.210 nan 0.000 0.434 193 V N 4.981 124.816 119.914 -0.131 0.000 2.347 193 V HA 0.903 5.023 4.120 0.000 0.000 0.280 193 V C 0.336 176.457 176.094 0.045 0.000 1.021 193 V CA -0.247 62.041 62.300 -0.019 0.000 0.847 193 V CB 0.967 32.810 31.823 0.032 0.000 0.990 193 V HN 1.053 nan 8.190 nan 0.000 0.444 194 G N 3.590 112.413 108.800 0.039 0.000 2.318 194 G HA2 0.529 4.489 3.960 0.000 0.000 0.302 194 G HA3 0.529 4.489 3.960 0.000 0.000 0.302 194 G C -0.467 174.444 174.900 0.018 0.000 1.633 194 G CA 0.029 45.153 45.100 0.040 0.000 0.965 194 G HN 1.131 nan 8.290 nan 0.000 0.698 195 A N 0.041 122.879 122.820 0.031 0.000 2.610 195 A HA 0.787 5.107 4.320 0.000 0.000 0.291 195 A C 1.105 178.710 177.584 0.035 0.000 1.116 195 A CA 1.207 53.257 52.037 0.023 0.000 0.963 195 A CB -0.015 19.004 19.000 0.032 0.000 1.220 195 A HN 1.947 nan 8.150 nan 0.000 0.530 196 G N -1.104 107.720 108.800 0.040 0.000 2.695 196 G HA2 0.371 4.331 3.960 0.000 0.000 0.213 196 G HA3 0.371 4.331 3.960 0.000 0.000 0.213 196 G C 0.665 175.608 174.900 0.072 0.000 1.406 196 G CA 0.278 45.431 45.100 0.089 0.000 1.049 196 G HN 0.569 nan 8.290 nan 0.000 0.573 197 Y N -0.875 119.438 120.300 0.022 0.000 2.269 197 Y HA 0.238 4.788 4.550 -0.000 0.000 0.294 197 Y C 2.306 178.205 175.900 -0.001 0.000 1.120 197 Y CA 0.919 59.009 58.100 -0.017 0.000 1.159 197 Y CB -0.353 38.106 38.460 -0.002 0.000 1.024 197 Y HN 0.175 nan 8.280 nan 0.000 0.532 198 I N 1.316 121.449 120.570 -0.728 0.000 2.454 198 I HA -0.207 3.963 4.170 0.000 0.000 0.254 198 I C 2.689 178.656 176.117 -0.251 0.000 1.156 198 I CA 1.081 62.075 61.300 -0.510 0.000 1.433 198 I CB -0.632 37.082 38.000 -0.478 0.000 1.082 198 I HN 0.441 nan 8.210 nan 0.000 0.432 199 A N 0.897 123.611 122.820 -0.176 0.000 1.840 199 A HA -0.108 4.212 4.320 0.000 0.000 0.214 199 A C 2.439 179.973 177.584 -0.083 0.000 1.198 199 A CA 1.498 53.466 52.037 -0.116 0.000 0.608 199 A CB -1.022 17.939 19.000 -0.064 0.000 0.839 199 A HN 0.161 nan 8.150 nan 0.000 0.443 200 V N 0.499 120.387 119.914 -0.043 0.000 2.278 200 V HA -0.343 3.778 4.120 0.000 0.000 0.251 200 V C 2.464 178.573 176.094 0.025 0.000 1.062 200 V CA 2.514 64.810 62.300 -0.006 0.000 1.038 200 V CB -1.017 30.804 31.823 -0.002 0.000 0.646 200 V HN 0.625 nan 8.190 nan 0.000 0.447 201 E N -0.925 119.290 120.200 0.026 0.000 2.051 201 E HA -0.263 4.087 4.350 0.000 0.000 0.192 201 E C 2.196 178.803 176.600 0.011 0.000 0.991 201 E CA 1.580 58.026 56.400 0.078 0.000 0.799 201 E CB -0.217 29.540 29.700 0.095 0.000 0.748 201 E HN 0.386 nan 8.360 nan 0.000 0.449 202 M N 0.507 120.015 119.600 -0.152 0.000 2.086 202 M HA -0.127 4.353 4.480 0.000 0.000 0.261 202 M C 2.169 178.379 176.300 -0.150 0.000 1.067 202 M CA 1.541 56.644 55.300 -0.330 0.000 1.116 202 M CB -0.590 31.715 32.600 -0.493 0.000 1.348 202 M HN 0.123 nan 8.290 nan 0.000 0.407 203 A N -0.565 122.208 122.820 -0.078 0.000 1.908 203 A HA -0.062 4.258 4.320 0.000 0.000 0.218 203 A C 2.374 179.979 177.584 0.036 0.000 1.181 203 A CA 2.012 54.035 52.037 -0.022 0.000 0.627 203 A CB -1.672 17.317 19.000 -0.018 0.000 0.818 203 A HN 0.542 nan 8.150 nan 0.000 0.445 204 G N 0.079 108.937 108.800 0.097 0.000 2.421 204 G HA2 -0.182 3.778 3.960 0.000 0.000 0.216 204 G HA3 -0.182 3.778 3.960 0.000 0.000 0.216 204 G C 1.526 176.488 174.900 0.103 0.000 1.171 204 G CA 1.156 46.359 45.100 0.171 0.000 0.775 204 G HN 0.505 nan 8.290 nan 0.000 0.543 205 I N 0.487 121.162 120.570 0.174 0.000 2.127 205 I HA -0.169 4.001 4.170 0.000 0.000 0.241 205 I C 2.750 178.937 176.117 0.117 0.000 1.075 205 I CA 0.827 62.216 61.300 0.150 0.000 1.334 205 I CB -0.399 37.747 38.000 0.244 0.000 1.040 205 I HN 0.102 nan 8.210 nan 0.000 0.405 206 L N -0.084 121.246 121.223 0.178 0.000 2.042 206 L HA -0.223 4.117 4.340 0.000 0.000 0.210 206 L C 2.741 179.681 176.870 0.116 0.000 1.076 206 L CA 1.293 56.264 54.840 0.217 0.000 0.749 206 L CB -0.637 41.534 42.059 0.186 0.000 0.893 206 L HN 0.207 nan 8.230 nan 0.000 0.432 207 S N -0.411 115.321 115.700 0.053 0.000 2.356 207 S HA -0.149 4.321 4.470 0.000 0.000 0.223 207 S C 2.173 176.769 174.600 -0.006 0.000 1.032 207 S CA 1.241 59.453 58.200 0.021 0.000 1.005 207 S CB -0.211 62.990 63.200 0.003 0.000 0.867 207 S HN 0.493 nan 8.310 nan 0.000 0.449 208 A N 1.188 123.958 122.820 -0.083 0.000 1.902 208 A HA 0.040 4.360 4.320 0.000 0.000 0.217 208 A C 1.699 179.215 177.584 -0.113 0.000 1.181 208 A CA 1.088 53.031 52.037 -0.157 0.000 0.623 208 A CB -0.587 18.185 19.000 -0.381 0.000 0.818 208 A HN 0.495 nan 8.150 nan 0.000 0.443 209 L N -1.144 120.025 121.223 -0.091 0.000 2.682 209 L HA 0.271 4.611 4.340 0.000 0.000 0.240 209 L C 1.595 178.536 176.870 0.119 0.000 1.178 209 L CA 0.382 55.175 54.840 -0.079 0.000 0.970 209 L CB -0.535 41.452 42.059 -0.121 0.000 1.179 209 L HN 0.650 nan 8.230 nan 0.000 0.435 210 G N -0.775 108.086 108.800 0.101 0.000 3.047 210 G HA2 -0.290 3.670 3.960 0.000 0.000 0.203 210 G HA3 -0.290 3.670 3.960 0.000 0.000 0.203 210 G C 0.429 175.387 174.900 0.096 0.000 1.444 210 G CA 0.029 45.203 45.100 0.124 0.000 1.020 210 G HN 0.318 nan 8.290 nan 0.000 0.563 211 S N 1.400 117.165 115.700 0.108 0.000 2.810 211 S HA 0.227 4.697 4.470 0.000 0.000 0.329 211 S C 0.643 175.269 174.600 0.043 0.000 1.231 211 S CA 1.113 59.354 58.200 0.067 0.000 1.042 211 S CB 0.602 63.850 63.200 0.080 0.000 0.756 211 S HN 0.964 nan 8.310 nan 0.000 0.504 212 K N 4.960 125.374 120.400 0.024 0.000 2.237 212 K HA 0.209 4.529 4.320 0.000 0.000 0.283 212 K C -0.240 176.362 176.600 0.004 0.000 1.080 212 K CA 0.176 56.471 56.287 0.013 0.000 0.965 212 K CB -0.567 31.937 32.500 0.006 0.000 1.098 212 K HN 0.587 nan 8.250 nan 0.000 0.434 213 T N 2.325 116.883 114.554 0.006 0.000 2.934 213 T HA 0.513 4.863 4.350 0.000 0.000 0.283 213 T C -0.664 174.029 174.700 -0.012 0.000 1.005 213 T CA -0.711 61.387 62.100 -0.005 0.000 1.041 213 T CB 1.162 70.032 68.868 0.003 0.000 1.042 213 T HN 0.479 nan 8.240 nan 0.000 0.505 214 S N 1.554 117.239 115.700 -0.025 0.000 2.571 214 S HA 0.515 4.985 4.470 0.000 0.000 0.284 214 S C -1.442 173.136 174.600 -0.037 0.000 1.128 214 S CA -0.704 57.480 58.200 -0.026 0.000 0.970 214 S CB 1.460 64.644 63.200 -0.028 0.000 1.039 214 S HN 0.527 nan 8.310 nan 0.000 0.485 215 L N 3.795 125.000 121.223 -0.030 0.000 2.283 215 L HA 0.554 4.894 4.340 0.000 0.000 0.281 215 L C -0.461 176.391 176.870 -0.029 0.000 1.033 215 L CA -0.389 54.430 54.840 -0.035 0.000 0.848 215 L CB 0.787 42.829 42.059 -0.027 0.000 1.226 215 L HN 0.850 nan 8.230 nan 0.000 0.429 216 M N 7.217 126.798 119.600 -0.031 0.000 2.108 216 M HA 0.440 4.920 4.480 0.000 0.000 0.347 216 M C -0.855 175.441 176.300 -0.007 0.000 1.326 216 M CA -0.177 55.113 55.300 -0.017 0.000 1.126 216 M CB 0.167 32.759 32.600 -0.013 0.000 1.606 216 M HN 0.647 nan 8.290 nan 0.000 0.462 217 I N 2.271 122.828 120.570 -0.022 0.000 2.569 217 I HA 0.492 4.662 4.170 0.000 0.000 0.296 217 I C 0.566 176.644 176.117 -0.065 0.000 1.028 217 I CA -1.120 60.166 61.300 -0.022 0.000 1.082 217 I CB 1.834 39.815 38.000 -0.032 0.000 1.264 217 I HN 0.649 nan 8.210 nan 0.000 0.429 218 R N 2.525 123.006 120.500 -0.032 0.000 2.159 218 R HA -0.023 4.317 4.340 0.000 0.000 0.237 218 R C 0.574 176.578 176.300 -0.494 0.000 1.131 218 R CA 1.307 57.313 56.100 -0.156 0.000 0.982 218 R CB -0.540 29.701 30.300 -0.099 0.000 0.868 218 R HN 0.755 nan 8.270 nan 0.000 0.453 219 H N -0.746 118.109 119.070 -0.358 0.000 3.787 219 H HA 0.101 4.657 4.556 0.000 0.000 0.292 219 H C 0.589 175.286 175.328 -1.052 0.000 1.590 219 H CA -0.145 55.440 56.048 -0.772 0.000 1.496 219 H CB 0.394 29.959 29.762 -0.328 0.000 0.861 219 H HN 0.027 nan 8.280 nan 0.000 0.793 220 D N -0.130 119.947 120.400 -0.538 0.000 2.423 220 D HA 0.139 4.779 4.640 0.000 0.000 0.208 220 D C 0.021 176.246 176.300 -0.125 0.000 1.068 220 D CA 0.305 54.111 54.000 -0.322 0.000 0.860 220 D CB 0.970 41.719 40.800 -0.085 0.000 0.992 220 D HN 0.166 nan 8.370 nan 0.000 0.504 221 K N 0.077 120.423 120.400 -0.090 0.000 2.512 221 K HA 0.558 4.878 4.320 0.000 0.000 0.263 221 K C -0.622 175.954 176.600 -0.040 0.000 0.966 221 K CA -1.120 55.137 56.287 -0.050 0.000 0.851 221 K CB 3.272 35.754 32.500 -0.030 0.000 1.395 221 K HN -0.068 nan 8.250 nan 0.000 0.440 222 V N -1.479 118.416 119.914 -0.032 0.000 3.211 222 V HA 0.446 4.566 4.120 0.000 0.000 0.319 222 V C 0.602 176.686 176.094 -0.017 0.000 1.096 222 V CA -1.079 61.207 62.300 -0.023 0.000 1.029 222 V CB 0.447 32.251 31.823 -0.032 0.000 1.137 222 V HN 0.829 nan 8.190 nan 0.000 0.453 223 L N -0.866 120.359 121.223 0.003 0.000 3.739 223 L HA -0.225 4.115 4.340 0.000 0.000 0.442 223 L C 1.850 178.840 176.870 0.199 0.000 1.241 223 L CA 0.600 55.475 54.840 0.059 0.000 0.819 223 L CB -1.160 40.714 42.059 -0.308 0.000 1.679 223 L HN 0.839 nan 8.230 nan 0.000 0.889 224 R N -0.363 120.205 120.500 0.112 0.000 2.293 224 R HA -0.116 4.224 4.340 0.000 0.000 0.219 224 R C 2.108 178.455 176.300 0.078 0.000 1.091 224 R CA 1.307 57.436 56.100 0.047 0.000 1.004 224 R CB -0.092 30.174 30.300 -0.056 0.000 0.865 224 R HN 0.395 nan 8.270 nan 0.000 0.469 225 S N -0.413 115.393 115.700 0.175 0.000 2.593 225 S HA 0.104 4.574 4.470 0.000 0.000 0.217 225 S C 0.133 174.655 174.600 -0.130 0.000 0.966 225 S CA -0.029 58.181 58.200 0.018 0.000 0.914 225 S CB 0.141 63.317 63.200 -0.040 0.000 0.776 225 S HN 0.028 nan 8.310 nan 0.000 0.523 226 F N 1.604 121.521 119.950 -0.054 0.000 2.355 226 F HA 0.433 4.960 4.527 -0.000 0.000 0.340 226 F C 0.888 176.606 175.800 -0.137 0.000 1.067 226 F CA -1.720 56.231 58.000 -0.082 0.000 1.116 226 F CB -0.161 38.802 39.000 -0.062 0.000 1.582 226 F HN -0.046 nan 8.300 nan 0.000 0.512 227 D N -0.147 120.229 120.400 -0.039 0.000 2.382 227 D HA 0.022 4.662 4.640 0.000 0.000 0.240 227 D C 0.929 177.194 176.300 -0.059 0.000 1.146 227 D CA 0.248 54.135 54.000 -0.189 0.000 0.897 227 D CB 1.407 41.917 40.800 -0.484 0.000 1.197 227 D HN 0.508 nan 8.370 nan 0.000 0.432 228 S N 3.492 119.157 115.700 -0.059 0.000 2.368 228 S HA -0.311 4.159 4.470 0.000 0.000 0.226 228 S C 1.977 176.568 174.600 -0.015 0.000 1.044 228 S CA 1.586 59.771 58.200 -0.025 0.000 1.062 228 S CB -0.397 62.789 63.200 -0.023 0.000 0.931 228 S HN 0.700 nan 8.310 nan 0.000 0.440 229 M N 0.915 120.504 119.600 -0.019 0.000 2.082 229 M HA -0.154 4.326 4.480 0.000 0.000 0.258 229 M C 1.733 178.031 176.300 -0.002 0.000 1.069 229 M CA 1.705 57.003 55.300 -0.003 0.000 1.102 229 M CB -0.290 32.317 32.600 0.011 0.000 1.336 229 M HN 0.213 nan 8.290 nan 0.000 0.404 230 I N 0.259 120.830 120.570 0.001 0.000 2.133 230 I HA -0.219 3.951 4.170 0.000 0.000 0.238 230 I C 2.698 178.796 176.117 -0.032 0.000 1.074 230 I CA 1.866 63.162 61.300 -0.007 0.000 1.342 230 I CB -1.804 36.214 38.000 0.031 0.000 1.053 230 I HN 0.460 nan 8.210 nan 0.000 0.404 231 S N -0.167 115.531 115.700 -0.003 0.000 2.402 231 S HA -0.179 4.291 4.470 0.000 0.000 0.233 231 S C 1.928 176.515 174.600 -0.021 0.000 1.030 231 S CA 1.882 60.075 58.200 -0.013 0.000 1.003 231 S CB -0.975 62.239 63.200 0.024 0.000 0.813 231 S HN 0.441 nan 8.310 nan 0.000 0.477 232 T N 2.347 116.893 114.554 -0.013 0.000 2.706 232 T HA 0.034 4.384 4.350 0.000 0.000 0.255 232 T C 1.780 176.472 174.700 -0.013 0.000 1.048 232 T CA 1.270 63.364 62.100 -0.009 0.000 1.153 232 T CB -0.795 68.071 68.868 -0.003 0.000 0.865 232 T HN 0.628 nan 8.240 nan 0.000 0.414 233 N N 0.070 118.762 118.700 -0.013 0.000 2.137 233 N HA -0.154 4.586 4.740 0.000 0.000 0.190 233 N C 2.017 177.515 175.510 -0.019 0.000 1.017 233 N CA 1.443 54.484 53.050 -0.015 0.000 0.859 233 N CB -0.369 38.109 38.487 -0.015 0.000 1.002 233 N HN 0.401 nan 8.380 nan 0.000 0.428 234 C N -0.704 118.576 119.300 -0.033 0.000 2.446 234 C HA 0.066 4.526 4.460 0.000 0.000 0.279 234 C C 2.437 177.412 174.990 -0.024 0.000 1.366 234 C CA 1.084 60.080 59.018 -0.038 0.000 1.763 234 C CB -1.489 26.202 27.740 -0.082 0.000 1.929 234 C HN 0.499 nan 8.230 nan 0.000 0.509 235 T N -0.069 114.470 114.554 -0.024 0.000 2.812 235 T HA -0.129 4.221 4.350 0.000 0.000 0.264 235 T C 1.708 176.404 174.700 -0.007 0.000 1.042 235 T CA 1.652 63.741 62.100 -0.017 0.000 1.140 235 T CB -0.290 68.567 68.868 -0.019 0.000 0.870 235 T HN 0.687 nan 8.240 nan 0.000 0.445 236 E N 0.777 120.973 120.200 -0.005 0.000 2.051 236 E HA -0.156 4.194 4.350 0.000 0.000 0.192 236 E C 2.271 178.873 176.600 0.003 0.000 0.991 236 E CA 0.954 57.353 56.400 -0.001 0.000 0.799 236 E CB 0.117 29.816 29.700 -0.003 0.000 0.748 236 E HN 0.390 nan 8.360 nan 0.000 0.449 237 E N 0.386 120.589 120.200 0.005 0.000 2.106 237 E HA -0.175 4.175 4.350 0.000 0.000 0.192 237 E C 2.346 178.963 176.600 0.029 0.000 0.984 237 E CA 0.648 57.059 56.400 0.018 0.000 0.806 237 E CB -0.157 29.558 29.700 0.025 0.000 0.750 237 E HN 0.386 nan 8.360 nan 0.000 0.458 238 L N 1.157 122.395 121.223 0.025 0.000 2.079 238 L HA -0.213 4.127 4.340 0.000 0.000 0.210 238 L C 2.429 179.310 176.870 0.019 0.000 1.081 238 L CA 1.272 56.130 54.840 0.029 0.000 0.752 238 L CB -0.409 41.660 42.059 0.017 0.000 0.896 238 L HN 0.136 nan 8.230 nan 0.000 0.433 239 E N 0.082 120.288 120.200 0.011 0.000 2.031 239 E HA -0.185 4.165 4.350 0.000 0.000 0.193 239 E C 1.813 178.418 176.600 0.008 0.000 0.994 239 E CA 1.222 57.627 56.400 0.007 0.000 0.800 239 E CB -0.264 29.439 29.700 0.005 0.000 0.752 239 E HN 0.563 nan 8.360 nan 0.000 0.447 240 N N 1.041 119.746 118.700 0.008 0.000 2.364 240 N HA -0.112 4.628 4.740 0.000 0.000 0.183 240 N C 1.684 177.200 175.510 0.010 0.000 1.022 240 N CA 0.999 54.052 53.050 0.005 0.000 0.883 240 N CB -0.115 38.373 38.487 0.001 0.000 0.965 240 N HN 0.112 nan 8.380 nan 0.000 0.438 241 A N 0.314 123.145 122.820 0.019 0.000 2.014 241 A HA 0.263 4.583 4.320 0.000 0.000 0.218 241 A C 1.659 179.250 177.584 0.011 0.000 1.163 241 A CA 1.454 53.505 52.037 0.023 0.000 0.652 241 A CB -0.238 18.782 19.000 0.034 0.000 0.808 241 A HN 0.365 nan 8.150 nan 0.000 0.449 242 G N -2.180 106.625 108.800 0.008 0.000 2.159 242 G HA2 -0.077 3.883 3.960 0.000 0.000 0.170 242 G HA3 -0.077 3.883 3.960 0.000 0.000 0.170 242 G C 0.095 174.998 174.900 0.005 0.000 1.007 242 G CA -0.063 45.040 45.100 0.004 0.000 0.672 242 G HN 0.706 nan 8.290 nan 0.000 0.507 243 V N -0.045 119.874 119.914 0.007 0.000 3.336 243 V HA 0.667 4.787 4.120 0.000 0.000 0.304 243 V C 0.680 176.774 176.094 0.001 0.000 1.073 243 V CA -0.284 62.019 62.300 0.005 0.000 1.074 243 V CB 1.849 33.677 31.823 0.009 0.000 1.161 243 V HN 0.320 nan 8.190 nan 0.000 0.460 244 E N 0.560 120.758 120.200 -0.003 0.000 2.402 244 E HA 0.386 4.736 4.350 0.000 0.000 0.244 244 E C -1.531 175.064 176.600 -0.007 0.000 0.945 244 E CA -0.402 55.996 56.400 -0.003 0.000 0.774 244 E CB 1.604 31.301 29.700 -0.004 0.000 1.296 244 E HN 0.497 nan 8.360 nan 0.000 0.414 245 V N 5.799 125.709 119.914 -0.007 0.000 2.479 245 V HA 0.098 4.218 4.120 0.000 0.000 0.281 245 V C 0.291 176.378 176.094 -0.011 0.000 1.031 245 V CA 0.145 62.437 62.300 -0.014 0.000 1.038 245 V CB 0.451 32.264 31.823 -0.017 0.000 0.981 245 V HN 0.600 nan 8.190 nan 0.000 0.478 246 L N 6.736 127.950 121.223 -0.015 0.000 2.277 246 L HA 0.467 4.807 4.340 0.000 0.000 0.284 246 L C 0.258 177.115 176.870 -0.022 0.000 1.028 246 L CA -0.449 54.389 54.840 -0.003 0.000 0.835 246 L CB 0.810 42.869 42.059 -0.000 0.000 1.215 246 L HN 0.592 nan 8.230 nan 0.000 0.425 247 K N 3.217 123.605 120.400 -0.021 0.000 2.144 247 K HA 0.406 4.726 4.320 0.000 0.000 0.270 247 K C -0.173 176.417 176.600 -0.017 0.000 1.005 247 K CA -0.784 55.428 56.287 -0.125 0.000 0.932 247 K CB 0.785 33.201 32.500 -0.140 0.000 1.021 247 K HN 0.299 nan 8.250 nan 0.000 0.462 248 F N -0.424 119.508 119.950 -0.031 0.000 3.090 248 F HA -0.277 4.250 4.527 0.000 0.000 0.282 248 F C -0.204 175.565 175.800 -0.052 0.000 0.923 248 F CA 0.391 58.343 58.000 -0.079 0.000 0.977 248 F CB -2.212 36.752 39.000 -0.061 0.000 0.954 248 F HN 0.305 nan 8.300 nan 0.000 0.695 249 S N -0.502 115.228 115.700 0.051 0.000 2.566 249 S HA 0.873 5.343 4.470 0.000 0.000 0.298 249 S C -0.305 174.319 174.600 0.040 0.000 1.083 249 S CA -0.871 57.359 58.200 0.050 0.000 0.978 249 S CB 2.933 66.158 63.200 0.041 0.000 1.073 249 S HN 0.367 nan 8.310 nan 0.000 0.491 250 Q N -0.854 118.978 119.800 0.054 0.000 2.472 250 Q HA 0.656 4.996 4.340 0.000 0.000 0.281 250 Q C -1.823 174.229 176.000 0.088 0.000 0.997 250 Q CA -1.073 54.776 55.803 0.075 0.000 0.828 250 Q CB 0.968 29.747 28.738 0.068 0.000 1.443 250 Q HN 0.349 nan 8.270 nan 0.000 0.390 251 V N 2.916 122.911 119.914 0.136 0.000 2.508 251 V HA 0.068 4.188 4.120 0.000 0.000 0.281 251 V C 0.995 177.164 176.094 0.125 0.000 1.041 251 V CA 0.107 62.494 62.300 0.145 0.000 1.016 251 V CB 0.971 32.942 31.823 0.247 0.000 0.984 251 V HN 0.853 nan 8.190 nan 0.000 0.478 252 K N 3.741 124.193 120.400 0.087 0.000 2.029 252 K HA 0.046 4.366 4.320 0.000 0.000 0.205 252 K C 0.629 177.274 176.600 0.074 0.000 1.042 252 K CA 1.025 57.351 56.287 0.065 0.000 0.949 252 K CB 0.354 32.882 32.500 0.046 0.000 0.740 252 K HN 0.929 nan 8.250 nan 0.000 0.442 253 E N -0.810 119.437 120.200 0.079 0.000 2.430 253 E HA 0.349 4.699 4.350 0.000 0.000 0.279 253 E C -1.433 175.221 176.600 0.089 0.000 1.003 253 E CA -1.060 55.390 56.400 0.083 0.000 0.801 253 E CB 2.090 31.824 29.700 0.056 0.000 1.313 253 E HN -0.146 nan 8.360 nan 0.000 0.459 254 V N 0.911 120.883 119.914 0.097 0.000 2.656 254 V HA 0.543 4.663 4.120 0.000 0.000 0.307 254 V C -0.694 175.435 176.094 0.058 0.000 1.051 254 V CA -0.809 61.539 62.300 0.081 0.000 0.893 254 V CB 1.688 33.583 31.823 0.120 0.000 0.999 254 V HN 0.615 nan 8.190 nan 0.000 0.426 255 K N 2.637 123.059 120.400 0.036 0.000 2.565 255 K HA 0.356 4.676 4.320 0.000 0.000 0.249 255 K C -0.756 175.853 176.600 0.015 0.000 0.958 255 K CA -0.765 55.537 56.287 0.026 0.000 0.806 255 K CB 2.291 34.804 32.500 0.022 0.000 1.194 255 K HN 0.635 nan 8.250 nan 0.000 0.434 256 K N 3.605 124.014 120.400 0.014 0.000 2.307 256 K HA 0.030 4.350 4.320 0.000 0.000 0.285 256 K C 0.121 176.722 176.600 0.003 0.000 1.073 256 K CA 0.179 56.470 56.287 0.006 0.000 0.996 256 K CB 0.122 32.626 32.500 0.007 0.000 0.994 256 K HN 0.669 nan 8.250 nan 0.000 0.452 257 T N 1.061 115.614 114.554 -0.001 0.000 2.900 257 T HA 0.086 4.436 4.350 0.000 0.000 0.326 257 T C 1.322 176.019 174.700 -0.005 0.000 1.145 257 T CA -0.554 61.545 62.100 -0.002 0.000 0.963 257 T CB 0.216 69.082 68.868 -0.004 0.000 1.512 257 T HN 0.433 nan 8.240 nan 0.000 0.552 258 L N -0.976 120.244 121.223 -0.006 0.000 2.375 258 L HA 0.332 4.672 4.340 0.000 0.000 0.215 258 L C 2.333 179.197 176.870 -0.011 0.000 1.108 258 L CA 0.562 55.398 54.840 -0.007 0.000 0.830 258 L CB -1.800 40.255 42.059 -0.006 0.000 0.959 258 L HN 0.535 nan 8.230 nan 0.000 0.457 259 S N -0.000 115.693 115.700 -0.011 0.000 2.336 259 S HA 0.448 4.918 4.470 0.000 0.000 0.216 259 S C 1.442 176.031 174.600 -0.019 0.000 1.032 259 S CA 0.980 59.171 58.200 -0.014 0.000 0.973 259 S CB -0.146 63.046 63.200 -0.013 0.000 0.888 259 S HN 0.652 nan 8.310 nan 0.000 0.455 260 G N 0.223 109.012 108.800 -0.018 0.000 3.326 260 G HA2 0.431 4.391 3.960 0.000 0.000 0.138 260 G HA3 0.431 4.391 3.960 0.000 0.000 0.138 260 G C -1.612 173.276 174.900 -0.020 0.000 1.172 260 G CA -0.341 44.745 45.100 -0.024 0.000 1.485 260 G HN 0.169 nan 8.290 nan 0.000 0.725 261 L N 0.624 121.833 121.223 -0.023 0.000 2.350 261 L HA 0.737 5.077 4.340 0.000 0.000 0.260 261 L C -0.900 175.961 176.870 -0.015 0.000 1.015 261 L CA -0.951 53.878 54.840 -0.018 0.000 0.821 261 L CB 2.135 44.177 42.059 -0.029 0.000 1.370 261 L HN 0.625 nan 8.230 nan 0.000 0.416 262 E N 1.216 121.412 120.200 -0.006 0.000 2.235 262 E HA 0.494 4.844 4.350 0.000 0.000 0.252 262 E C -1.745 174.857 176.600 0.004 0.000 0.886 262 E CA -0.457 55.942 56.400 -0.002 0.000 0.767 262 E CB 1.531 31.233 29.700 0.003 0.000 1.205 262 E HN 0.358 nan 8.360 nan 0.000 0.421 263 V N 3.699 123.611 119.914 -0.003 0.000 2.406 263 V HA 0.237 4.357 4.120 0.000 0.000 0.272 263 V C -0.202 175.901 176.094 0.015 0.000 1.043 263 V CA -0.337 61.966 62.300 0.005 0.000 0.915 263 V CB 1.430 33.242 31.823 -0.019 0.000 0.988 263 V HN 0.639 nan 8.190 nan 0.000 0.466 264 S N 7.483 123.201 115.700 0.030 0.000 2.438 264 S HA 0.762 5.232 4.470 0.000 0.000 0.316 264 S C -0.308 174.316 174.600 0.041 0.000 1.084 264 S CA -0.697 57.521 58.200 0.030 0.000 1.107 264 S CB 0.991 64.209 63.200 0.031 0.000 0.981 264 S HN 0.771 nan 8.310 nan 0.000 0.466 265 M N 1.100 120.721 119.600 0.035 0.000 2.572 265 M HA 0.800 5.280 4.480 0.000 0.000 0.299 265 M C -1.467 174.855 176.300 0.036 0.000 1.205 265 M CA -1.024 54.301 55.300 0.042 0.000 0.876 265 M CB 1.577 34.199 32.600 0.036 0.000 1.728 265 M HN 0.166 nan 8.290 nan 0.000 0.458 266 V N 1.280 121.218 119.914 0.041 0.000 2.398 266 V HA 0.436 4.556 4.120 0.000 0.000 0.286 266 V C -0.228 175.893 176.094 0.045 0.000 1.026 266 V CA -0.411 61.910 62.300 0.036 0.000 0.868 266 V CB 1.546 33.388 31.823 0.031 0.000 0.982 266 V HN 0.982 nan 8.190 nan 0.000 0.443 267 T N 4.777 119.357 114.554 0.044 0.000 3.016 267 T HA 0.429 4.779 4.350 0.000 0.000 0.335 267 T C 0.408 175.139 174.700 0.052 0.000 1.176 267 T CA -0.067 62.072 62.100 0.065 0.000 0.987 267 T CB 0.622 69.527 68.868 0.061 0.000 1.073 267 T HN 0.819 nan 8.240 nan 0.000 0.547 268 A N 4.099 126.954 122.820 0.060 0.000 3.095 268 A HA 0.531 4.851 4.320 0.000 0.000 0.301 268 A C 0.484 178.013 177.584 -0.092 0.000 1.432 268 A CA -0.491 51.545 52.037 -0.002 0.000 1.140 268 A CB -0.218 18.780 19.000 -0.003 0.000 1.174 268 A HN 0.610 nan 8.150 nan 0.000 0.546 269 V N 3.003 122.829 119.914 -0.147 0.000 2.572 269 V HA 0.111 4.231 4.120 0.000 0.000 0.291 269 V C -1.985 173.825 176.094 -0.473 0.000 1.039 269 V CA -0.949 61.082 62.300 -0.448 0.000 1.055 269 V CB 0.999 32.709 31.823 -0.188 0.000 0.969 269 V HN 0.603 nan 8.190 nan 0.000 0.482 270 P HA 0.220 nan 4.420 nan 0.000 0.263 270 P C 0.846 178.004 177.300 -0.236 0.000 1.195 270 P CA 1.361 64.219 63.100 -0.403 0.000 0.762 270 P CB 0.509 31.952 31.700 -0.430 0.000 0.799 271 G N 2.226 110.936 108.800 -0.150 0.000 2.195 271 G HA2 -0.213 3.747 3.960 0.000 0.000 0.246 271 G HA3 -0.213 3.747 3.960 0.000 0.000 0.246 271 G C 0.441 175.293 174.900 -0.081 0.000 0.984 271 G CA -0.361 44.681 45.100 -0.096 0.000 0.633 271 G HN 0.516 nan 8.290 nan 0.000 0.525 272 R N -0.910 119.532 120.500 -0.097 0.000 2.944 272 R HA 0.784 5.124 4.340 0.000 0.000 0.233 272 R C -0.216 176.050 176.300 -0.058 0.000 1.346 272 R CA -0.881 55.179 56.100 -0.067 0.000 1.082 272 R CB 0.685 30.946 30.300 -0.065 0.000 1.434 272 R HN 0.164 nan 8.270 nan 0.000 0.510 273 L N 2.085 123.285 121.223 -0.039 0.000 2.295 273 L HA 0.377 4.717 4.340 0.000 0.000 0.285 273 L C -2.020 174.836 176.870 -0.025 0.000 1.035 273 L CA -1.932 52.891 54.840 -0.030 0.000 0.806 273 L CB 1.424 43.471 42.059 -0.020 0.000 1.214 273 L HN 0.229 nan 8.230 nan 0.000 0.426 274 P HA 0.041 nan 4.420 nan 0.000 0.266 274 P C -1.162 176.136 177.300 -0.003 0.000 1.195 274 P CA -0.049 63.044 63.100 -0.011 0.000 0.768 274 P CB 0.834 32.529 31.700 -0.009 0.000 0.838 275 V N 4.035 123.952 119.914 0.005 0.000 2.686 275 V HA 0.556 4.676 4.120 0.000 0.000 0.306 275 V C -1.010 175.093 176.094 0.014 0.000 1.065 275 V CA -0.828 61.477 62.300 0.008 0.000 0.894 275 V CB 1.717 33.545 31.823 0.009 0.000 1.004 275 V HN 0.357 nan 8.190 nan 0.000 0.424 276 M N 5.572 125.180 119.600 0.013 0.000 2.129 276 M HA 0.563 5.043 4.480 0.000 0.000 0.348 276 M C -0.251 176.058 176.300 0.015 0.000 1.116 276 M CA 0.104 55.413 55.300 0.016 0.000 1.022 276 M CB 1.826 34.435 32.600 0.015 0.000 1.599 276 M HN 0.787 nan 8.290 nan 0.000 0.449 277 T N 3.097 117.661 114.554 0.017 0.000 2.887 277 T HA 0.642 4.992 4.350 0.000 0.000 0.288 277 T C -0.664 174.044 174.700 0.013 0.000 1.021 277 T CA -0.776 61.332 62.100 0.014 0.000 1.000 277 T CB 1.499 70.376 68.868 0.014 0.000 1.034 277 T HN 0.403 nan 8.240 nan 0.000 0.467 278 M N 2.443 122.048 119.600 0.009 0.000 2.209 278 M HA 0.503 4.983 4.480 0.000 0.000 0.355 278 M C -0.770 175.531 176.300 0.002 0.000 1.171 278 M CA -0.775 54.529 55.300 0.007 0.000 1.069 278 M CB 0.520 33.123 32.600 0.005 0.000 1.622 278 M HN 0.475 nan 8.290 nan 0.000 0.459 279 I N 6.806 127.376 120.570 -0.001 0.000 2.405 279 I HA 0.357 4.527 4.170 0.000 0.000 0.280 279 I C -2.183 173.927 176.117 -0.012 0.000 1.027 279 I CA -1.651 59.643 61.300 -0.009 0.000 1.161 279 I CB 1.349 39.340 38.000 -0.015 0.000 1.300 279 I HN 0.422 nan 8.210 nan 0.000 0.463 280 P HA 0.181 nan 4.420 nan 0.000 0.278 280 P C -0.715 176.575 177.300 -0.017 0.000 1.266 280 P CA -0.118 62.975 63.100 -0.012 0.000 0.807 280 P CB 0.593 32.289 31.700 -0.008 0.000 1.094 281 D N -2.391 117.999 120.400 -0.017 0.000 2.720 281 D HA -0.147 4.493 4.640 0.000 0.000 0.229 281 D C -0.573 175.710 176.300 -0.028 0.000 1.198 281 D CA 0.276 54.263 54.000 -0.021 0.000 0.639 281 D CB -2.346 38.443 40.800 -0.018 0.000 1.003 281 D HN -0.019 nan 8.370 nan 0.000 0.411 282 V N 0.405 120.299 119.914 -0.034 0.000 2.461 282 V HA 0.098 4.218 4.120 0.000 0.000 0.275 282 V C 1.395 177.457 176.094 -0.052 0.000 1.047 282 V CA -0.254 62.018 62.300 -0.046 0.000 0.955 282 V CB 1.494 33.283 31.823 -0.056 0.000 0.988 282 V HN 0.252 nan 8.190 nan 0.000 0.471 283 D N 1.806 122.171 120.400 -0.058 0.000 2.144 283 D HA -0.001 4.639 4.640 0.000 0.000 0.207 283 D C 0.483 176.737 176.300 -0.077 0.000 0.970 283 D CA 1.175 55.135 54.000 -0.067 0.000 0.853 283 D CB 0.541 41.296 40.800 -0.076 0.000 1.007 283 D HN 0.566 nan 8.370 nan 0.000 0.469 284 C N 1.700 120.950 119.300 -0.083 0.000 2.441 284 C HA 0.572 5.032 4.460 0.000 0.000 0.318 284 C C -0.916 173.993 174.990 -0.134 0.000 1.222 284 C CA -0.814 58.148 59.018 -0.094 0.000 1.474 284 C CB 0.477 28.174 27.740 -0.071 0.000 2.125 284 C HN 0.235 nan 8.230 nan 0.000 0.479 285 L N 7.438 128.547 121.223 -0.190 0.000 2.316 285 L HA 0.565 4.905 4.340 0.000 0.000 0.280 285 L C -1.291 175.303 176.870 -0.461 0.000 1.006 285 L CA -0.428 54.212 54.840 -0.334 0.000 0.836 285 L CB 1.145 42.986 42.059 -0.364 0.000 1.221 285 L HN 0.748 nan 8.230 nan 0.000 0.418 286 L N 4.802 125.763 121.223 -0.436 0.000 2.264 286 L HA 0.278 4.618 4.340 0.000 0.000 0.289 286 L C -0.880 175.738 176.870 -0.420 0.000 1.044 286 L CA -0.343 54.279 54.840 -0.364 0.000 0.807 286 L CB 1.162 43.091 42.059 -0.218 0.000 1.192 286 L HN 0.644 nan 8.230 nan 0.000 0.425 287 W N 4.470 125.755 121.300 -0.025 0.000 2.247 287 W HA 0.368 5.028 4.660 -0.000 0.000 0.394 287 W C 0.513 177.010 176.519 -0.037 0.000 0.939 287 W CA -0.675 56.656 57.345 -0.022 0.000 1.548 287 W CB 0.632 30.086 29.460 -0.010 0.000 1.610 287 W HN 0.556 nan 8.180 nan 0.000 0.336 288 A N 4.082 126.979 122.820 0.129 0.000 3.258 288 A HA 0.238 4.558 4.320 0.000 0.000 0.275 288 A C 1.016 178.641 177.584 0.068 0.000 1.452 288 A CA -0.228 51.832 52.037 0.038 0.000 1.120 288 A CB -0.832 18.134 19.000 -0.055 0.000 1.107 288 A HN 0.771 nan 8.150 nan 0.000 0.651 289 I N -4.319 116.326 120.570 0.125 0.000 3.790 289 I HA 0.567 4.737 4.170 0.000 0.000 0.305 289 I C 0.736 176.895 176.117 0.072 0.000 1.253 289 I CA 0.263 61.625 61.300 0.104 0.000 1.355 289 I CB 0.665 38.744 38.000 0.131 0.000 1.137 289 I HN 0.251 nan 8.210 nan 0.000 0.435 290 G N 1.034 109.874 108.800 0.066 0.000 2.649 290 G HA2 0.626 4.586 3.960 0.000 0.000 0.290 290 G HA3 0.626 4.586 3.960 0.000 0.000 0.290 290 G C -1.584 173.355 174.900 0.066 0.000 1.426 290 G CA -0.752 44.386 45.100 0.063 0.000 0.794 290 G HN -0.001 nan 8.290 nan 0.000 0.483 291 R N 0.580 121.131 120.500 0.086 0.000 2.576 291 R HA 0.384 4.724 4.340 0.000 0.000 0.283 291 R C -0.695 175.673 176.300 0.113 0.000 1.493 291 R CA -0.546 55.614 56.100 0.099 0.000 1.170 291 R CB 0.906 31.279 30.300 0.120 0.000 1.189 291 R HN 0.447 nan 8.270 nan 0.000 0.542 292 V N 4.689 124.638 119.914 0.059 0.000 2.649 292 V HA 0.339 4.459 4.120 0.000 0.000 0.292 292 V C -1.753 174.339 176.094 -0.005 0.000 1.055 292 V CA -1.883 60.413 62.300 -0.006 0.000 1.023 292 V CB 1.411 33.213 31.823 -0.034 0.000 0.992 292 V HN 0.471 nan 8.190 nan 0.000 0.480 293 P HA 0.066 nan 4.420 nan 0.000 0.270 293 P C -0.923 176.380 177.300 0.004 0.000 1.223 293 P CA -0.285 62.812 63.100 -0.005 0.000 0.785 293 P CB 0.496 32.164 31.700 -0.053 0.000 0.923 294 N N 0.904 119.634 118.700 0.049 0.000 2.767 294 N HA 0.147 4.887 4.740 0.000 0.000 0.238 294 N C 0.651 176.198 175.510 0.060 0.000 1.083 294 N CA 0.044 53.129 53.050 0.058 0.000 0.964 294 N CB -0.129 38.403 38.487 0.074 0.000 1.252 294 N HN 0.415 nan 8.380 nan 0.000 0.512 295 T N -1.869 112.711 114.554 0.044 0.000 3.010 295 T HA 0.054 4.404 4.350 0.000 0.000 0.253 295 T C 1.617 176.351 174.700 0.056 0.000 0.939 295 T CA -0.120 62.009 62.100 0.049 0.000 0.910 295 T CB 0.443 69.324 68.868 0.021 0.000 1.226 295 T HN 0.129 nan 8.240 nan 0.000 0.508 296 K N 3.525 123.951 120.400 0.043 0.000 1.976 296 K HA -0.236 4.084 4.320 0.000 0.000 0.233 296 K C 0.763 177.407 176.600 0.072 0.000 1.012 296 K CA 2.727 59.040 56.287 0.044 0.000 1.049 296 K CB -1.208 31.311 32.500 0.031 0.000 0.722 296 K HN 0.542 nan 8.250 nan 0.000 0.465 297 D N 0.591 121.049 120.400 0.096 0.000 2.494 297 D HA -0.021 4.619 4.640 0.000 0.000 0.249 297 D C 1.143 177.581 176.300 0.231 0.000 1.223 297 D CA 0.055 54.133 54.000 0.131 0.000 0.865 297 D CB 0.061 40.907 40.800 0.075 0.000 0.974 297 D HN 0.116 nan 8.370 nan 0.000 0.491 298 L N 0.064 121.400 121.223 0.189 0.000 2.375 298 L HA 0.037 4.377 4.340 0.000 0.000 0.215 298 L C 0.335 177.364 176.870 0.266 0.000 1.108 298 L CA 0.655 55.630 54.840 0.225 0.000 0.830 298 L CB -0.801 41.381 42.059 0.204 0.000 0.959 298 L HN 0.093 nan 8.230 nan 0.000 0.457 299 S N -0.101 115.702 115.700 0.171 0.000 3.749 299 S HA -0.183 4.287 4.470 0.000 0.000 0.348 299 S C 1.357 176.025 174.600 0.112 0.000 1.045 299 S CA 0.427 58.710 58.200 0.138 0.000 1.051 299 S CB -1.996 61.298 63.200 0.157 0.000 0.898 299 S HN 0.356 nan 8.310 nan 0.000 0.472 300 L N 0.525 121.759 121.223 0.018 0.000 2.042 300 L HA -0.234 4.106 4.340 0.000 0.000 0.210 300 L C 2.214 179.004 176.870 -0.133 0.000 1.076 300 L CA 2.252 56.984 54.840 -0.181 0.000 0.749 300 L CB -0.862 41.096 42.059 -0.169 0.000 0.893 300 L HN 0.519 nan 8.230 nan 0.000 0.432 301 N N 0.373 119.041 118.700 -0.052 0.000 2.200 301 N HA -0.303 4.437 4.740 0.000 0.000 0.199 301 N C 1.592 177.085 175.510 -0.027 0.000 0.987 301 N CA 1.718 54.749 53.050 -0.032 0.000 0.908 301 N CB -0.318 38.167 38.487 -0.003 0.000 1.035 301 N HN 0.357 nan 8.380 nan 0.000 0.481 302 K N -0.295 120.101 120.400 -0.006 0.000 2.515 302 K HA 0.001 4.321 4.320 0.000 0.000 0.196 302 K C 0.466 177.061 176.600 -0.007 0.000 1.038 302 K CA 0.601 56.897 56.287 0.016 0.000 0.967 302 K CB 0.255 32.795 32.500 0.067 0.000 0.780 302 K HN 0.163 nan 8.250 nan 0.000 0.483 303 L N -2.198 118.985 121.223 -0.067 0.000 2.993 303 L HA 0.260 4.600 4.340 0.000 0.000 0.264 303 L C 0.899 177.712 176.870 -0.094 0.000 1.154 303 L CA 0.334 55.122 54.840 -0.087 0.000 0.972 303 L CB 1.260 43.219 42.059 -0.166 0.000 1.373 303 L HN 0.144 nan 8.230 nan 0.000 0.564 304 G N 0.786 109.530 108.800 -0.093 0.000 2.143 304 G HA2 -0.280 3.680 3.960 0.000 0.000 0.248 304 G HA3 -0.280 3.680 3.960 0.000 0.000 0.248 304 G C 0.375 175.218 174.900 -0.096 0.000 0.991 304 G CA -0.019 45.035 45.100 -0.076 0.000 0.689 304 G HN 0.254 nan 8.290 nan 0.000 0.522 305 I N 1.196 121.676 120.570 -0.150 0.000 2.752 305 I HA 0.017 4.187 4.170 0.000 0.000 0.286 305 I C 1.184 177.239 176.117 -0.104 0.000 1.180 305 I CA 0.460 61.662 61.300 -0.164 0.000 1.404 305 I CB 0.579 38.413 38.000 -0.275 0.000 1.389 305 I HN 0.394 nan 8.210 nan 0.000 0.549 306 Q N 6.309 126.064 119.800 -0.075 0.000 2.352 306 Q HA 0.284 4.624 4.340 0.000 0.000 0.260 306 Q C -0.218 175.763 176.000 -0.031 0.000 0.976 306 Q CA -0.204 55.571 55.803 -0.046 0.000 0.881 306 Q CB 0.990 29.707 28.738 -0.035 0.000 1.235 306 Q HN 0.787 nan 8.270 nan 0.000 0.419 307 T N -0.404 114.139 114.554 -0.017 0.000 2.804 307 T HA 0.303 4.653 4.350 0.000 0.000 0.290 307 T C -0.431 174.279 174.700 0.016 0.000 1.099 307 T CA -1.038 61.064 62.100 0.004 0.000 1.011 307 T CB 1.244 70.112 68.868 0.000 0.000 1.291 307 T HN 0.624 nan 8.240 nan 0.000 0.523 308 D N -0.052 120.373 120.400 0.043 0.000 2.384 308 D HA 0.083 4.723 4.640 0.000 0.000 0.244 308 D C 0.237 176.553 176.300 0.027 0.000 1.251 308 D CA 0.133 54.169 54.000 0.060 0.000 0.961 308 D CB 0.987 41.874 40.800 0.145 0.000 1.116 308 D HN 0.795 nan 8.370 nan 0.000 0.484 309 D N -0.843 119.574 120.400 0.029 0.000 2.328 309 D HA 0.041 4.681 4.640 0.000 0.000 0.226 309 D C 0.318 176.617 176.300 -0.002 0.000 1.066 309 D CA 0.332 54.338 54.000 0.010 0.000 0.861 309 D CB 0.096 40.904 40.800 0.012 0.000 0.912 309 D HN 0.143 nan 8.370 nan 0.000 0.521 310 K N -0.374 120.020 120.400 -0.010 0.000 2.619 310 K HA 0.352 4.672 4.320 0.000 0.000 0.201 310 K C 0.937 177.409 176.600 -0.213 0.000 1.090 310 K CA 0.041 56.279 56.287 -0.081 0.000 1.063 310 K CB 1.384 33.858 32.500 -0.043 0.000 0.810 310 K HN 0.153 nan 8.250 nan 0.000 0.506 311 G N 1.240 109.967 108.800 -0.122 0.000 2.304 311 G HA2 -0.277 3.683 3.960 0.000 0.000 0.252 311 G HA3 -0.277 3.683 3.960 0.000 0.000 0.252 311 G C 0.122 174.965 174.900 -0.095 0.000 1.014 311 G CA 0.041 45.067 45.100 -0.123 0.000 0.619 311 G HN 0.437 nan 8.290 nan 0.000 0.525 312 H N 0.795 119.873 119.070 0.014 0.000 3.038 312 H HA 0.258 4.814 4.556 -0.000 0.000 0.338 312 H C 1.408 176.740 175.328 0.006 0.000 1.041 312 H CA 0.594 56.651 56.048 0.015 0.000 1.394 312 H CB 0.355 30.125 29.762 0.014 0.000 1.357 312 H HN 0.353 nan 8.280 nan 0.000 0.600 313 I N 3.342 123.997 120.570 0.141 0.000 2.638 313 I HA 0.039 4.210 4.170 0.000 0.000 0.286 313 I C 0.830 176.981 176.117 0.056 0.000 1.088 313 I CA 0.107 61.448 61.300 0.068 0.000 1.397 313 I CB 0.568 38.600 38.000 0.054 0.000 1.414 313 I HN 0.263 nan 8.210 nan 0.000 0.566 314 I N 6.000 126.584 120.570 0.023 0.000 2.404 314 I HA 0.403 4.573 4.170 0.000 0.000 0.293 314 I C -0.228 175.889 176.117 -0.000 0.000 0.992 314 I CA -0.595 60.709 61.300 0.007 0.000 1.149 314 I CB 1.661 39.661 38.000 0.000 0.000 1.315 314 I HN 0.319 nan 8.210 nan 0.000 0.446 315 V N 1.823 121.735 119.914 -0.004 0.000 3.158 315 V HA 0.679 4.799 4.120 0.000 0.000 0.311 315 V C -0.951 175.144 176.094 0.001 0.000 1.181 315 V CA -0.783 61.524 62.300 0.012 0.000 1.054 315 V CB 1.969 33.813 31.823 0.035 0.000 1.085 315 V HN 0.731 nan 8.190 nan 0.000 0.446 316 D N 0.254 120.676 120.400 0.037 0.000 2.539 316 D HA 0.218 4.858 4.640 0.000 0.000 0.280 316 D C 0.797 177.105 176.300 0.014 0.000 1.208 316 D CA 0.041 54.065 54.000 0.040 0.000 1.088 316 D CB 0.285 41.147 40.800 0.103 0.000 1.149 316 D HN 0.736 nan 8.370 nan 0.000 0.596 317 E N -0.607 119.588 120.200 -0.009 0.000 2.505 317 E HA -0.061 4.289 4.350 0.000 0.000 0.197 317 E C -0.030 176.371 176.600 -0.332 0.000 1.111 317 E CA 0.226 56.522 56.400 -0.174 0.000 0.887 317 E CB -0.741 28.823 29.700 -0.226 0.000 0.913 317 E HN 0.458 nan 8.360 nan 0.000 0.517 318 F N -0.162 119.808 119.950 0.035 0.000 2.825 318 F HA 0.226 4.753 4.527 -0.000 0.000 0.322 318 F C -0.044 175.813 175.800 0.096 0.000 1.127 318 F CA -0.519 57.517 58.000 0.061 0.000 1.164 318 F CB 0.544 39.577 39.000 0.055 0.000 1.101 318 F HN -0.194 nan 8.300 nan 0.000 0.529 319 Q N 0.703 120.632 119.800 0.214 0.000 2.478 319 Q HA -0.216 4.124 4.340 0.000 0.000 0.286 319 Q C -0.967 175.200 176.000 0.277 0.000 1.299 319 Q CA 0.375 56.303 55.803 0.209 0.000 0.826 319 Q CB -1.813 27.054 28.738 0.215 0.000 1.199 319 Q HN 0.322 nan 8.270 nan 0.000 0.451 320 N N 0.292 119.115 118.700 0.205 0.000 2.421 320 N HA 0.362 5.102 4.740 0.000 0.000 0.285 320 N C 0.328 175.845 175.510 0.013 0.000 1.027 320 N CA 0.332 53.445 53.050 0.106 0.000 0.918 320 N CB 1.293 39.838 38.487 0.097 0.000 1.152 320 N HN 0.361 nan 8.380 nan 0.000 0.485 321 T N -0.995 113.516 114.554 -0.072 0.000 2.732 321 T HA 0.067 4.417 4.350 0.000 0.000 0.287 321 T C 1.428 176.086 174.700 -0.070 0.000 0.993 321 T CA -0.586 61.474 62.100 -0.068 0.000 0.966 321 T CB 0.467 69.272 68.868 -0.105 0.000 1.047 321 T HN 0.522 nan 8.240 nan 0.000 0.527 322 N N -0.396 118.266 118.700 -0.064 0.000 2.512 322 N HA -0.034 4.706 4.740 0.000 0.000 0.183 322 N C 0.205 175.676 175.510 -0.066 0.000 1.073 322 N CA 0.132 53.151 53.050 -0.053 0.000 0.911 322 N CB -0.604 37.858 38.487 -0.043 0.000 0.964 322 N HN 0.421 nan 8.380 nan 0.000 0.447 323 V N 0.799 120.656 119.914 -0.095 0.000 2.539 323 V HA 0.199 4.319 4.120 0.000 0.000 0.292 323 V C 0.526 176.549 176.094 -0.117 0.000 1.045 323 V CA -1.036 61.205 62.300 -0.098 0.000 0.945 323 V CB 1.550 33.300 31.823 -0.121 0.000 0.993 323 V HN 0.071 nan 8.190 nan 0.000 0.464 324 K N 2.030 122.380 120.400 -0.083 0.000 2.298 324 K HA 0.473 4.793 4.320 0.000 0.000 0.280 324 K C 1.085 177.629 176.600 -0.092 0.000 1.032 324 K CA 0.831 57.072 56.287 -0.078 0.000 0.958 324 K CB 0.700 33.184 32.500 -0.028 0.000 0.978 324 K HN 1.093 nan 8.250 nan 0.000 0.472 325 G N 3.208 111.930 108.800 -0.129 0.000 2.159 325 G HA2 -0.232 3.728 3.960 0.000 0.000 0.256 325 G HA3 -0.232 3.728 3.960 0.000 0.000 0.256 325 G C -0.060 174.717 174.900 -0.205 0.000 0.977 325 G CA 0.104 45.178 45.100 -0.044 0.000 0.652 325 G HN 0.545 nan 8.290 nan 0.000 0.531 326 I N -0.069 120.176 120.570 -0.542 0.000 2.499 326 I HA 0.601 4.771 4.170 0.000 0.000 0.288 326 I C -0.295 175.417 176.117 -0.675 0.000 1.048 326 I CA -1.184 59.887 61.300 -0.382 0.000 1.062 326 I CB 1.615 39.534 38.000 -0.135 0.000 1.238 326 I HN 0.025 nan 8.210 nan 0.000 0.426 327 Y N 3.830 124.210 120.300 0.134 0.000 2.665 327 Y HA 0.883 5.433 4.550 0.000 0.000 0.336 327 Y C 0.040 176.000 175.900 0.099 0.000 1.085 327 Y CA -1.246 56.920 58.100 0.111 0.000 1.096 327 Y CB 1.622 40.162 38.460 0.133 0.000 1.301 327 Y HN 0.559 nan 8.280 nan 0.000 0.493 328 A N 0.503 123.471 122.820 0.248 0.000 2.549 328 A HA 0.893 5.213 4.320 0.000 0.000 0.297 328 A C -1.511 176.168 177.584 0.158 0.000 1.061 328 A CA -0.535 51.603 52.037 0.167 0.000 0.690 328 A CB 1.454 20.520 19.000 0.109 0.000 1.287 328 A HN 1.303 nan 8.150 nan 0.000 0.402 329 V N -1.363 118.629 119.914 0.131 0.000 3.120 329 V HA 0.974 5.094 4.120 0.000 0.000 0.303 329 V C 0.266 176.420 176.094 0.101 0.000 1.238 329 V CA 0.142 62.517 62.300 0.124 0.000 1.008 329 V CB 0.875 32.771 31.823 0.121 0.000 1.064 329 V HN 2.986 nan 8.190 nan 0.000 0.434 330 G N 2.153 111.017 108.800 0.106 0.000 2.782 330 G HA2 -0.114 3.846 3.960 0.000 0.000 0.228 330 G HA3 -0.114 3.846 3.960 0.000 0.000 0.228 330 G C 0.019 174.974 174.900 0.091 0.000 1.372 330 G CA 0.615 45.767 45.100 0.088 0.000 0.862 330 G HN 1.311 nan 8.290 nan 0.000 0.547 331 D N -1.078 119.375 120.400 0.088 0.000 2.565 331 D HA -0.205 4.435 4.640 0.000 0.000 0.189 331 D C 2.523 178.904 176.300 0.135 0.000 1.052 331 D CA 2.054 56.116 54.000 0.104 0.000 0.889 331 D CB -0.400 40.464 40.800 0.106 0.000 0.911 331 D HN 0.682 nan 8.370 nan 0.000 0.464 332 V N -0.099 119.894 119.914 0.132 0.000 2.324 332 V HA -0.310 3.810 4.120 0.000 0.000 0.250 332 V C 2.367 178.580 176.094 0.198 0.000 1.060 332 V CA 1.828 64.228 62.300 0.165 0.000 1.042 332 V CB -0.264 31.627 31.823 0.113 0.000 0.650 332 V HN 0.395 nan 8.190 nan 0.000 0.450 333 C N 0.271 119.637 119.300 0.110 0.000 2.456 333 C HA 0.233 4.693 4.460 0.000 0.000 0.279 333 C C 1.950 176.889 174.990 -0.086 0.000 1.427 333 C CA 0.526 59.574 59.018 0.051 0.000 1.778 333 C CB -1.406 26.354 27.740 0.034 0.000 1.842 333 C HN 0.940 nan 8.230 nan 0.000 0.531 334 G N 0.920 109.634 108.800 -0.144 0.000 2.176 334 G HA2 -0.244 3.716 3.960 0.000 0.000 0.252 334 G HA3 -0.244 3.716 3.960 0.000 0.000 0.252 334 G C -0.236 174.515 174.900 -0.247 0.000 1.024 334 G CA 0.736 45.555 45.100 -0.467 0.000 0.755 334 G HN 0.579 nan 8.290 nan 0.000 0.507 335 K N -0.328 120.027 120.400 -0.076 0.000 2.471 335 K HA 0.765 5.085 4.320 0.000 0.000 0.252 335 K C 0.300 176.980 176.600 0.133 0.000 0.938 335 K CA 0.450 56.736 56.287 -0.002 0.000 0.796 335 K CB 1.256 33.715 32.500 -0.069 0.000 1.161 335 K HN 1.890 nan 8.250 nan 0.000 0.425 336 A N 4.744 127.630 122.820 0.111 0.000 2.237 336 A HA -0.119 4.201 4.320 0.000 0.000 0.281 336 A C -0.401 177.231 177.584 0.079 0.000 1.414 336 A CA 0.653 52.750 52.037 0.100 0.000 0.733 336 A CB -1.976 17.106 19.000 0.137 0.000 1.168 336 A HN 0.644 nan 8.150 nan 0.000 0.347 337 L N 1.727 122.999 121.223 0.081 0.000 2.416 337 L HA 0.316 4.656 4.340 0.000 0.000 0.243 337 L C 0.274 177.209 176.870 0.108 0.000 1.373 337 L CA 0.384 55.287 54.840 0.104 0.000 1.227 337 L CB -0.821 41.321 42.059 0.137 0.000 1.428 337 L HN 0.580 nan 8.230 nan 0.000 0.425 338 L N -0.738 120.522 121.223 0.060 0.000 2.350 338 L HA 0.386 4.726 4.340 0.000 0.000 0.260 338 L C 1.274 178.159 176.870 0.026 0.000 1.015 338 L CA -0.533 54.330 54.840 0.038 0.000 0.821 338 L CB 2.150 44.201 42.059 -0.013 0.000 1.370 338 L HN 0.033 nan 8.230 nan 0.000 0.416 339 T N 0.797 115.364 114.554 0.022 0.000 2.622 339 T HA -0.084 4.266 4.350 0.000 0.000 0.266 339 T C -1.103 173.589 174.700 -0.013 0.000 1.047 339 T CA 1.837 63.940 62.100 0.006 0.000 1.159 339 T CB -0.622 68.246 68.868 0.001 0.000 0.863 339 T HN 0.474 nan 8.240 nan 0.000 0.422 340 P HA -0.043 nan 4.420 nan 0.000 0.218 340 P C 1.423 178.685 177.300 -0.063 0.000 1.146 340 P CA 0.708 63.784 63.100 -0.040 0.000 0.813 340 P CB -0.213 31.462 31.700 -0.042 0.000 0.778 341 V N -0.651 119.218 119.914 -0.074 0.000 2.667 341 V HA -0.164 3.956 4.120 0.000 0.000 0.252 341 V C 2.377 178.437 176.094 -0.056 0.000 1.065 341 V CA 1.814 64.038 62.300 -0.127 0.000 1.083 341 V CB -1.780 29.961 31.823 -0.136 0.000 0.692 341 V HN 0.101 nan 8.190 nan 0.000 0.468 342 A N 0.551 123.364 122.820 -0.012 0.000 1.855 342 A HA -0.105 4.215 4.320 0.000 0.000 0.215 342 A C 2.207 179.796 177.584 0.008 0.000 1.191 342 A CA 1.738 53.784 52.037 0.015 0.000 0.613 342 A CB -0.469 18.539 19.000 0.013 0.000 0.829 342 A HN 0.438 nan 8.150 nan 0.000 0.442 343 I N -0.219 120.345 120.570 -0.009 0.000 2.058 343 I HA -0.317 3.853 4.170 0.000 0.000 0.235 343 I C 3.025 179.139 176.117 -0.004 0.000 1.053 343 I CA 1.288 62.584 61.300 -0.008 0.000 1.313 343 I CB -0.549 37.438 38.000 -0.022 0.000 1.039 343 I HN 0.362 nan 8.210 nan 0.000 0.396 344 A N 0.531 123.334 122.820 -0.029 0.000 1.997 344 A HA -0.260 4.060 4.320 0.000 0.000 0.221 344 A C 2.389 179.963 177.584 -0.016 0.000 1.172 344 A CA 2.315 54.330 52.037 -0.036 0.000 0.645 344 A CB -0.806 18.142 19.000 -0.088 0.000 0.813 344 A HN 0.556 nan 8.150 nan 0.000 0.454 345 A N -1.118 121.699 122.820 -0.005 0.000 1.935 345 A HA 0.327 4.647 4.320 0.000 0.000 0.214 345 A C 2.348 179.973 177.584 0.068 0.000 1.178 345 A CA 1.434 53.503 52.037 0.054 0.000 0.640 345 A CB -1.074 17.993 19.000 0.111 0.000 0.825 345 A HN 0.666 nan 8.150 nan 0.000 0.447 346 G N 0.616 109.451 108.800 0.059 0.000 2.404 346 G HA2 -0.221 3.739 3.960 0.000 0.000 0.215 346 G HA3 -0.221 3.739 3.960 0.000 0.000 0.215 346 G C 1.757 176.694 174.900 0.061 0.000 1.174 346 G CA 1.020 46.163 45.100 0.072 0.000 0.780 346 G HN 0.663 nan 8.290 nan 0.000 0.537 347 R N 0.051 120.578 120.500 0.046 0.000 2.090 347 R HA 0.126 4.466 4.340 0.000 0.000 0.228 347 R C 2.228 178.541 176.300 0.022 0.000 1.110 347 R CA 1.405 57.522 56.100 0.028 0.000 0.973 347 R CB -0.334 29.996 30.300 0.050 0.000 0.869 347 R HN 0.139 nan 8.270 nan 0.000 0.440 348 K N 0.975 121.412 120.400 0.062 0.000 2.147 348 K HA -0.076 4.244 4.320 0.000 0.000 0.205 348 K C 1.934 178.564 176.600 0.050 0.000 1.049 348 K CA 0.919 57.264 56.287 0.096 0.000 0.936 348 K CB -0.389 32.156 32.500 0.075 0.000 0.722 348 K HN 0.187 nan 8.250 nan 0.000 0.446 349 L N 0.180 121.401 121.223 -0.004 0.000 1.994 349 L HA -0.078 4.262 4.340 0.000 0.000 0.208 349 L C 1.999 178.714 176.870 -0.258 0.000 1.071 349 L CA 2.118 56.898 54.840 -0.100 0.000 0.745 349 L CB -0.963 41.042 42.059 -0.091 0.000 0.892 349 L HN 0.201 nan 8.230 nan 0.000 0.431 350 A N -1.514 121.172 122.820 -0.224 0.000 1.997 350 A HA -0.284 4.036 4.320 0.000 0.000 0.221 350 A C 2.136 179.519 177.584 -0.335 0.000 1.172 350 A CA 2.050 53.920 52.037 -0.277 0.000 0.645 350 A CB -0.916 17.987 19.000 -0.162 0.000 0.813 350 A HN 0.689 nan 8.150 nan 0.000 0.454 351 H N -1.565 117.440 119.070 -0.109 0.000 2.448 351 H HA 0.060 4.616 4.556 0.000 0.000 0.292 351 H C 2.250 177.476 175.328 -0.170 0.000 1.035 351 H CA 1.090 57.083 56.048 -0.093 0.000 1.349 351 H CB -0.142 29.608 29.762 -0.020 0.000 1.425 351 H HN 0.461 nan 8.280 nan 0.000 0.539 352 R N 0.809 121.253 120.500 -0.094 0.000 2.070 352 R HA -0.082 4.258 4.340 0.000 0.000 0.233 352 R C 2.260 178.343 176.300 -0.363 0.000 1.137 352 R CA 0.886 56.902 56.100 -0.141 0.000 0.945 352 R CB -0.216 30.025 30.300 -0.099 0.000 0.845 352 R HN 0.219 nan 8.270 nan 0.000 0.430 353 L N -0.514 120.319 121.223 -0.651 0.000 1.961 353 L HA -0.151 4.189 4.340 0.000 0.000 0.209 353 L C 2.368 178.462 176.870 -1.294 0.000 1.075 353 L CA 1.420 55.595 54.840 -1.110 0.000 0.749 353 L CB -0.747 40.218 42.059 -1.824 0.000 0.890 353 L HN 0.114 nan 8.230 nan 0.000 0.433 354 F N -0.105 119.438 119.950 -0.678 0.000 2.456 354 F HA -0.069 4.458 4.527 0.000 0.000 0.298 354 F C 2.415 177.928 175.800 -0.477 0.000 1.104 354 F CA 0.783 58.409 58.000 -0.624 0.000 1.435 354 F CB -0.424 38.350 39.000 -0.378 0.000 1.078 354 F HN 0.182 nan 8.300 nan 0.000 0.546 355 E N -1.191 118.908 120.200 -0.170 0.000 2.460 355 E HA -0.013 4.337 4.350 0.000 0.000 0.200 355 E C -0.371 176.367 176.600 0.229 0.000 1.011 355 E CA 0.126 56.612 56.400 0.144 0.000 0.912 355 E CB -0.051 29.798 29.700 0.249 0.000 0.953 355 E HN 0.300 nan 8.360 nan 0.000 0.494 356 Y N -0.717 119.580 120.300 -0.006 0.000 3.178 356 Y HA -0.245 4.305 4.550 -0.000 0.000 0.200 356 Y C -0.508 175.384 175.900 -0.014 0.000 1.427 356 Y CA 0.601 58.683 58.100 -0.029 0.000 1.250 356 Y CB -2.010 36.447 38.460 -0.006 0.000 1.421 356 Y HN -0.042 nan 8.280 nan 0.000 0.506 357 K N 0.990 121.415 120.400 0.041 0.000 2.347 357 K HA 0.445 4.765 4.320 0.000 0.000 0.262 357 K C 0.570 177.193 176.600 0.038 0.000 1.052 357 K CA -0.418 55.901 56.287 0.054 0.000 0.946 357 K CB 0.757 33.295 32.500 0.062 0.000 1.220 357 K HN 0.164 nan 8.250 nan 0.000 0.450 358 E N 1.473 121.694 120.200 0.034 0.000 2.338 358 E HA -0.172 4.178 4.350 0.000 0.000 0.197 358 E C 0.292 176.967 176.600 0.125 0.000 1.007 358 E CA 1.439 57.840 56.400 0.001 0.000 0.849 358 E CB 0.037 29.730 29.700 -0.012 0.000 0.774 358 E HN 0.766 nan 8.360 nan 0.000 0.506 359 D N -0.773 119.728 120.400 0.169 0.000 2.349 359 D HA -0.036 4.604 4.640 0.000 0.000 0.214 359 D C -0.077 176.361 176.300 0.230 0.000 1.063 359 D CA -0.107 54.032 54.000 0.232 0.000 0.847 359 D CB 0.080 40.955 40.800 0.125 0.000 0.933 359 D HN -0.026 nan 8.370 nan 0.000 0.513 360 S N 0.804 116.637 115.700 0.221 0.000 2.430 360 S HA 0.353 4.823 4.470 0.000 0.000 0.282 360 S C -0.140 174.584 174.600 0.207 0.000 1.186 360 S CA -0.725 57.576 58.200 0.167 0.000 1.060 360 S CB 0.200 63.483 63.200 0.139 0.000 0.966 360 S HN 0.427 nan 8.310 nan 0.000 0.501 361 K N 1.621 122.056 120.400 0.059 0.000 2.587 361 K HA 0.522 4.842 4.320 0.000 0.000 0.276 361 K C -1.776 174.807 176.600 -0.028 0.000 0.956 361 K CA -1.188 55.060 56.287 -0.065 0.000 0.857 361 K CB 0.861 33.055 32.500 -0.511 0.000 1.431 361 K HN 0.424 nan 8.250 nan 0.000 0.420 362 L N 1.518 122.760 121.223 0.033 0.000 2.265 362 L HA 0.319 4.659 4.340 0.000 0.000 0.288 362 L C -0.819 176.102 176.870 0.085 0.000 1.058 362 L CA 0.333 55.183 54.840 0.018 0.000 0.809 362 L CB 0.945 42.966 42.059 -0.065 0.000 1.179 362 L HN 0.752 nan 8.230 nan 0.000 0.429 363 D N 3.345 123.749 120.400 0.007 0.000 2.359 363 D HA 0.040 4.680 4.640 0.000 0.000 0.250 363 D C -0.043 176.285 176.300 0.046 0.000 1.264 363 D CA 0.108 54.137 54.000 0.049 0.000 0.911 363 D CB 0.275 41.078 40.800 0.005 0.000 1.056 363 D HN 0.508 nan 8.370 nan 0.000 0.499 364 Y N 2.211 122.481 120.300 -0.050 0.000 2.542 364 Y HA 0.092 4.642 4.550 0.000 0.000 0.326 364 Y C 0.080 175.960 175.900 -0.034 0.000 1.218 364 Y CA -0.057 58.019 58.100 -0.041 0.000 1.277 364 Y CB -0.934 37.499 38.460 -0.045 0.000 1.064 364 Y HN 0.326 nan 8.280 nan 0.000 0.499 365 N N -0.512 118.233 118.700 0.075 0.000 2.472 365 N HA 0.205 4.945 4.740 0.000 0.000 0.289 365 N C -0.139 175.379 175.510 0.014 0.000 1.156 365 N CA -0.696 52.379 53.050 0.043 0.000 0.940 365 N CB 0.465 38.974 38.487 0.038 0.000 1.200 365 N HN 0.073 nan 8.380 nan 0.000 0.511 366 N N -0.845 117.864 118.700 0.015 0.000 2.693 366 N HA -0.199 4.541 4.740 0.000 0.000 0.249 366 N C -0.984 174.519 175.510 -0.012 0.000 1.119 366 N CA 0.202 53.257 53.050 0.008 0.000 0.717 366 N CB -1.118 37.380 38.487 0.018 0.000 1.071 366 N HN 0.482 nan 8.380 nan 0.000 0.555 367 I N 1.773 122.326 120.570 -0.030 0.000 2.533 367 I HA 0.136 4.306 4.170 0.000 0.000 0.284 367 I C -1.556 174.537 176.117 -0.039 0.000 1.109 367 I CA -1.230 60.035 61.300 -0.058 0.000 1.412 367 I CB 0.356 38.301 38.000 -0.091 0.000 1.396 367 I HN -0.075 nan 8.210 nan 0.000 0.543 368 P HA 0.212 nan 4.420 nan 0.000 0.292 368 P C -0.774 176.502 177.300 -0.040 0.000 1.283 368 P CA -0.375 62.711 63.100 -0.024 0.000 0.835 368 P CB 1.891 33.585 31.700 -0.010 0.000 1.017 369 T N 1.322 115.854 114.554 -0.036 0.000 2.886 369 T HA 0.477 4.827 4.350 0.000 0.000 0.292 369 T C -1.229 173.414 174.700 -0.095 0.000 1.012 369 T CA -0.509 61.553 62.100 -0.063 0.000 0.982 369 T CB 0.766 69.610 68.868 -0.041 0.000 1.018 369 T HN 0.101 nan 8.240 nan 0.000 0.451 370 V N 5.254 125.055 119.914 -0.189 0.000 2.540 370 V HA 0.622 4.742 4.120 0.000 0.000 0.302 370 V C -0.413 175.402 176.094 -0.465 0.000 1.035 370 V CA -0.711 61.376 62.300 -0.355 0.000 0.873 370 V CB 2.038 33.555 31.823 -0.510 0.000 0.992 370 V HN 0.796 nan 8.190 nan 0.000 0.428 371 V N 4.718 124.346 119.914 -0.476 0.000 2.459 371 V HA 0.441 4.561 4.120 0.000 0.000 0.295 371 V C -0.467 175.326 176.094 -0.501 0.000 1.029 371 V CA -0.422 61.661 62.300 -0.361 0.000 0.874 371 V CB 1.547 33.214 31.823 -0.260 0.000 0.985 371 V HN 0.738 nan 8.190 nan 0.000 0.438 372 F N 2.977 122.740 119.950 -0.312 0.000 2.660 372 F HA 0.349 4.876 4.527 0.000 0.000 0.342 372 F C 1.156 176.816 175.800 -0.234 0.000 1.195 372 F CA 0.299 57.949 58.000 -0.584 0.000 1.300 372 F CB 0.490 38.738 39.000 -1.252 0.000 1.616 372 F HN 0.523 nan 8.300 nan 0.000 0.592 373 S N 0.094 115.789 115.700 -0.009 0.000 2.666 373 S HA 0.391 4.862 4.470 0.000 0.000 0.279 373 S C -0.318 174.305 174.600 0.039 0.000 1.149 373 S CA -0.474 57.778 58.200 0.086 0.000 1.020 373 S CB 0.570 63.802 63.200 0.054 0.000 1.127 373 S HN 0.402 nan 8.310 nan 0.000 0.537 374 H N 1.741 120.942 119.070 0.219 0.000 2.792 374 H HA 0.375 4.931 4.556 -0.000 0.000 0.298 374 H C -2.269 173.121 175.328 0.104 0.000 1.042 374 H CA -1.466 54.686 56.048 0.174 0.000 1.300 374 H CB 1.100 30.918 29.762 0.094 0.000 1.431 374 H HN 0.513 nan 8.280 nan 0.000 0.496 375 P HA 0.207 nan 4.420 nan 0.000 0.277 375 P C -2.836 174.514 177.300 0.082 0.000 1.271 375 P CA -1.989 61.198 63.100 0.145 0.000 0.795 375 P CB 0.379 32.150 31.700 0.118 0.000 1.101 376 P HA 0.187 nan 4.420 nan 0.000 0.271 376 P C -0.413 176.803 177.300 -0.141 0.000 1.220 376 P CA 0.304 63.350 63.100 -0.090 0.000 0.768 376 P CB 0.054 31.689 31.700 -0.107 0.000 0.848 377 I N 3.058 123.494 120.570 -0.223 0.000 2.365 377 I HA 0.503 4.673 4.170 0.000 0.000 0.291 377 I C 1.056 177.051 176.117 -0.202 0.000 1.004 377 I CA 0.410 61.602 61.300 -0.180 0.000 1.311 377 I CB 0.787 38.654 38.000 -0.222 0.000 1.401 377 I HN 0.333 nan 8.210 nan 0.000 0.491 378 G N 2.990 111.729 108.800 -0.102 0.000 2.643 378 G HA2 0.665 4.625 3.960 0.000 0.000 0.305 378 G HA3 0.665 4.625 3.960 0.000 0.000 0.305 378 G C -1.126 173.780 174.900 0.010 0.000 1.387 378 G CA -0.470 44.582 45.100 -0.079 0.000 0.982 378 G HN 0.564 nan 8.290 nan 0.000 0.501 379 T N -0.422 114.150 114.554 0.031 0.000 3.047 379 T HA 0.558 4.908 4.350 0.000 0.000 0.340 379 T C -1.857 172.870 174.700 0.045 0.000 1.421 379 T CA -0.389 61.761 62.100 0.083 0.000 1.090 379 T CB 1.752 70.772 68.868 0.253 0.000 1.292 379 T HN 1.311 nan 8.240 nan 0.000 0.480 380 V N 4.023 123.933 119.914 -0.007 0.000 2.932 380 V HA 0.904 5.024 4.120 0.000 0.000 0.307 380 V C 0.406 176.472 176.094 -0.046 0.000 1.147 380 V CA 1.180 63.472 62.300 -0.012 0.000 0.951 380 V CB 1.193 33.021 31.823 0.009 0.000 1.031 380 V HN 2.057 nan 8.190 nan 0.000 0.426 381 G N 4.254 113.052 108.800 -0.003 0.000 2.615 381 G HA2 0.095 4.055 3.960 0.000 0.000 0.218 381 G HA3 0.095 4.055 3.960 0.000 0.000 0.218 381 G C -1.094 173.847 174.900 0.068 0.000 1.339 381 G CA -0.087 45.020 45.100 0.012 0.000 0.884 381 G HN 2.026 nan 8.290 nan 0.000 0.559 382 L N -1.315 119.966 121.223 0.097 0.000 2.387 382 L HA 0.916 5.256 4.340 0.000 0.000 0.266 382 L C 1.146 178.169 176.870 0.255 0.000 1.059 382 L CA -0.121 54.801 54.840 0.138 0.000 0.801 382 L CB 0.563 42.682 42.059 0.099 0.000 1.223 382 L HN 1.442 nan 8.230 nan 0.000 0.456 383 T N -3.192 111.445 114.554 0.139 0.000 2.874 383 T HA 0.269 4.619 4.350 0.000 0.000 0.281 383 T C 0.881 175.627 174.700 0.077 0.000 0.994 383 T CA 0.178 62.297 62.100 0.031 0.000 1.015 383 T CB 0.699 69.476 68.868 -0.152 0.000 1.028 383 T HN 0.861 nan 8.240 nan 0.000 0.523 384 E N 0.589 120.813 120.200 0.039 0.000 2.114 384 E HA -0.265 4.085 4.350 0.000 0.000 0.199 384 E C 1.278 177.911 176.600 0.054 0.000 1.008 384 E CA 2.327 58.757 56.400 0.049 0.000 0.810 384 E CB -0.229 29.478 29.700 0.011 0.000 0.739 384 E HN 0.825 nan 8.360 nan 0.000 0.456 385 D N -0.273 120.142 120.400 0.026 0.000 2.123 385 D HA -0.127 4.513 4.640 0.000 0.000 0.200 385 D C 1.692 178.033 176.300 0.068 0.000 0.976 385 D CA 1.246 55.265 54.000 0.032 0.000 0.831 385 D CB -0.073 40.722 40.800 -0.008 0.000 0.974 385 D HN 0.332 nan 8.370 nan 0.000 0.469 386 E N 0.999 121.235 120.200 0.060 0.000 2.106 386 E HA -0.119 4.231 4.350 0.000 0.000 0.192 386 E C 2.123 178.798 176.600 0.125 0.000 0.984 386 E CA 0.943 57.393 56.400 0.083 0.000 0.806 386 E CB -0.152 29.579 29.700 0.052 0.000 0.750 386 E HN 0.257 nan 8.360 nan 0.000 0.458 387 A N 2.122 125.037 122.820 0.157 0.000 1.835 387 A HA -0.178 4.142 4.320 0.000 0.000 0.215 387 A C 2.275 180.034 177.584 0.291 0.000 1.199 387 A CA 1.120 53.327 52.037 0.283 0.000 0.615 387 A CB -0.876 18.276 19.000 0.253 0.000 0.838 387 A HN 0.155 nan 8.150 nan 0.000 0.444 388 I N -1.003 119.683 120.570 0.193 0.000 2.229 388 I HA -0.372 3.798 4.170 0.000 0.000 0.250 388 I C 2.567 178.777 176.117 0.154 0.000 1.096 388 I CA 2.027 63.419 61.300 0.153 0.000 1.358 388 I CB -0.310 37.748 38.000 0.096 0.000 1.047 388 I HN 0.603 nan 8.210 nan 0.000 0.422 389 H N 0.813 119.905 119.070 0.035 0.000 2.307 389 H HA -0.178 4.378 4.556 0.000 0.000 0.303 389 H C 2.226 177.525 175.328 -0.048 0.000 1.073 389 H CA 1.453 57.498 56.048 -0.005 0.000 1.338 389 H CB 0.142 29.893 29.762 -0.019 0.000 1.389 389 H HN 0.177 nan 8.280 nan 0.000 0.503 390 K N -0.619 119.656 120.400 -0.208 0.000 2.362 390 K HA -0.111 4.209 4.320 0.000 0.000 0.200 390 K C 0.557 176.819 176.600 -0.562 0.000 1.046 390 K CA 0.973 56.985 56.287 -0.457 0.000 0.952 390 K CB 0.262 32.450 32.500 -0.520 0.000 0.753 390 K HN 0.272 nan 8.250 nan 0.000 0.466 391 Y N -1.042 119.221 120.300 -0.061 0.000 3.052 391 Y HA 0.394 4.944 4.550 -0.000 0.000 0.176 391 Y C 0.875 176.753 175.900 -0.037 0.000 0.916 391 Y CA 0.141 58.217 58.100 -0.041 0.000 1.720 391 Y CB 0.472 38.920 38.460 -0.020 0.000 1.299 391 Y HN -0.036 nan 8.280 nan 0.000 0.428 392 G N -0.845 108.064 108.800 0.182 0.000 2.433 392 G HA2 0.262 4.223 3.960 0.000 0.000 0.306 392 G HA3 0.262 4.223 3.960 0.000 0.000 0.306 392 G C -0.272 174.671 174.900 0.073 0.000 1.627 392 G CA -0.676 44.477 45.100 0.089 0.000 0.893 392 G HN 0.261 nan 8.290 nan 0.000 0.648 393 I N 0.416 121.017 120.570 0.053 0.000 2.367 393 I HA -0.275 3.895 4.170 0.000 0.000 0.256 393 I C 2.321 178.446 176.117 0.014 0.000 1.132 393 I CA 1.800 63.120 61.300 0.034 0.000 1.397 393 I CB -0.020 37.996 38.000 0.026 0.000 1.074 393 I HN 0.618 nan 8.210 nan 0.000 0.435 394 E N -0.066 120.143 120.200 0.015 0.000 2.250 394 E HA -0.064 4.286 4.350 0.000 0.000 0.192 394 E C 1.561 178.158 176.600 -0.006 0.000 0.986 394 E CA 0.510 56.911 56.400 0.002 0.000 0.849 394 E CB -0.298 29.406 29.700 0.006 0.000 0.797 394 E HN 0.353 nan 8.360 nan 0.000 0.482 395 N N 0.041 118.746 118.700 0.008 0.000 2.412 395 N HA 0.038 4.778 4.740 0.000 0.000 0.184 395 N C -0.787 174.677 175.510 -0.077 0.000 1.101 395 N CA 0.220 53.261 53.050 -0.015 0.000 0.881 395 N CB 0.736 39.250 38.487 0.044 0.000 0.969 395 N HN -0.034 nan 8.380 nan 0.000 0.459 396 V N 1.207 121.092 119.914 -0.049 0.000 2.357 396 V HA 0.289 4.409 4.120 0.000 0.000 0.284 396 V C -0.012 176.032 176.094 -0.083 0.000 1.018 396 V CA -0.902 61.351 62.300 -0.077 0.000 0.841 396 V CB 1.401 33.218 31.823 -0.010 0.000 0.991 396 V HN -0.064 nan 8.190 nan 0.000 0.437 397 K N 3.871 124.204 120.400 -0.111 0.000 2.244 397 K HA 0.667 4.987 4.320 0.000 0.000 0.260 397 K C -0.205 176.289 176.600 -0.177 0.000 0.951 397 K CA -0.202 55.986 56.287 -0.164 0.000 0.826 397 K CB 1.603 33.995 32.500 -0.179 0.000 1.108 397 K HN 0.780 nan 8.250 nan 0.000 0.433 398 T N 1.389 115.803 114.554 -0.232 0.000 2.786 398 T HA 0.469 4.819 4.350 0.000 0.000 0.283 398 T C -0.706 173.840 174.700 -0.257 0.000 0.992 398 T CA -0.603 61.404 62.100 -0.155 0.000 0.954 398 T CB 0.186 69.017 68.868 -0.060 0.000 0.934 398 T HN 0.354 nan 8.240 nan 0.000 0.440 399 Y N 1.395 121.670 120.300 -0.041 0.000 2.387 399 Y HA 0.664 5.214 4.550 0.000 0.000 0.330 399 Y C 0.713 176.603 175.900 -0.017 0.000 1.133 399 Y CA -0.449 57.630 58.100 -0.034 0.000 1.152 399 Y CB 2.246 40.672 38.460 -0.058 0.000 1.215 399 Y HN 0.858 nan 8.280 nan 0.000 0.466 400 S N 0.368 116.157 115.700 0.148 0.000 2.570 400 S HA 0.706 5.176 4.470 0.000 0.000 0.270 400 S C -1.158 173.510 174.600 0.113 0.000 1.149 400 S CA -1.059 57.206 58.200 0.107 0.000 0.837 400 S CB 2.113 65.357 63.200 0.073 0.000 1.124 400 S HN 0.508 nan 8.310 nan 0.000 0.465 401 T N 1.276 115.909 114.554 0.131 0.000 2.903 401 T HA 0.725 5.075 4.350 0.000 0.000 0.299 401 T C -1.092 173.731 174.700 0.205 0.000 1.093 401 T CA -0.666 61.540 62.100 0.177 0.000 1.002 401 T CB 1.842 70.846 68.868 0.226 0.000 1.127 401 T HN 0.473 nan 8.240 nan 0.000 0.488 402 S N 2.172 118.005 115.700 0.223 0.000 2.721 402 S HA 0.700 5.170 4.470 0.000 0.000 0.264 402 S C -1.212 173.528 174.600 0.233 0.000 1.161 402 S CA -0.827 57.467 58.200 0.155 0.000 1.113 402 S CB -0.352 62.897 63.200 0.081 0.000 1.079 402 S HN 0.566 nan 8.310 nan 0.000 0.479 403 F N 0.794 120.777 119.950 0.055 0.000 2.675 403 F HA 0.815 5.342 4.527 -0.000 0.000 0.324 403 F C -0.447 175.401 175.800 0.079 0.000 1.106 403 F CA -0.969 57.069 58.000 0.064 0.000 0.970 403 F CB 0.893 39.936 39.000 0.071 0.000 1.385 403 F HN 0.161 nan 8.300 nan 0.000 0.489 404 T N 2.568 117.230 114.554 0.181 0.000 2.749 404 T HA 0.440 4.790 4.350 0.000 0.000 0.287 404 T C -2.659 172.208 174.700 0.278 0.000 0.970 404 T CA -1.105 61.057 62.100 0.103 0.000 0.980 404 T CB 0.987 69.927 68.868 0.120 0.000 0.924 404 T HN 0.333 nan 8.240 nan 0.000 0.456 405 P HA 0.042 nan 4.420 nan 0.000 0.264 405 P C 1.013 178.526 177.300 0.355 0.000 1.183 405 P CA 0.032 63.354 63.100 0.370 0.000 0.763 405 P CB 0.419 32.340 31.700 0.367 0.000 0.807 406 M N 3.447 123.227 119.600 0.300 0.000 2.521 406 M HA -0.227 4.253 4.480 0.000 0.000 0.260 406 M C 1.299 177.697 176.300 0.164 0.000 1.068 406 M CA 1.549 56.969 55.300 0.201 0.000 1.060 406 M CB -0.407 32.284 32.600 0.151 0.000 1.398 406 M HN 0.394 nan 8.290 nan 0.000 0.473 407 Y N 0.017 120.342 120.300 0.042 0.000 2.421 407 Y HA -0.171 4.379 4.550 0.000 0.000 0.292 407 Y C 0.878 176.669 175.900 -0.182 0.000 1.136 407 Y CA 1.413 59.461 58.100 -0.087 0.000 1.255 407 Y CB -0.120 38.204 38.460 -0.227 0.000 0.991 407 Y HN 0.309 nan 8.280 nan 0.000 0.552 408 H N -0.420 118.628 119.070 -0.036 0.000 2.507 408 H HA 0.509 5.065 4.556 0.000 0.000 0.271 408 H C 1.132 176.415 175.328 -0.074 0.000 1.224 408 H CA 0.449 56.419 56.048 -0.130 0.000 1.000 408 H CB 0.274 30.031 29.762 -0.008 0.000 1.663 408 H HN 0.417 nan 8.280 nan 0.000 0.548 409 A N 0.942 123.751 122.820 -0.018 0.000 1.997 409 A HA 0.019 4.339 4.320 0.000 0.000 0.212 409 A C 1.820 179.350 177.584 -0.090 0.000 1.178 409 A CA 0.799 52.830 52.037 -0.011 0.000 0.698 409 A CB 0.055 19.058 19.000 0.006 0.000 0.842 409 A HN 0.267 nan 8.150 nan 0.000 0.458 410 V N -1.553 118.237 119.914 -0.207 0.000 3.214 410 V HA 0.280 4.400 4.120 0.000 0.000 0.330 410 V C 0.367 176.246 176.094 -0.358 0.000 1.403 410 V CA 0.492 62.607 62.300 -0.309 0.000 1.143 410 V CB -1.035 30.513 31.823 -0.457 0.000 1.098 410 V HN 0.441 nan 8.190 nan 0.000 0.463 411 T N -3.104 111.303 114.554 -0.245 0.000 2.950 411 T HA 0.537 4.887 4.350 0.000 0.000 0.288 411 T C 0.453 175.127 174.700 -0.043 0.000 1.035 411 T CA -0.596 61.410 62.100 -0.156 0.000 1.028 411 T CB 2.623 71.438 68.868 -0.088 0.000 1.109 411 T HN 0.167 nan 8.240 nan 0.000 0.514 412 K N -0.419 119.973 120.400 -0.014 0.000 2.168 412 K HA 0.154 4.474 4.320 0.000 0.000 0.201 412 K C 1.212 177.826 176.600 0.022 0.000 1.049 412 K CA -0.093 56.193 56.287 -0.002 0.000 0.974 412 K CB 0.148 32.647 32.500 -0.003 0.000 0.792 412 K HN 0.336 nan 8.250 nan 0.000 0.463 413 R N 2.703 123.243 120.500 0.067 0.000 2.370 413 R HA 0.039 4.379 4.340 0.000 0.000 0.309 413 R C -0.723 175.612 176.300 0.059 0.000 1.059 413 R CA 0.671 56.826 56.100 0.091 0.000 0.981 413 R CB 0.329 30.736 30.300 0.179 0.000 0.972 413 R HN 0.018 nan 8.270 nan 0.000 0.437 414 K N 2.437 122.783 120.400 -0.091 0.000 2.385 414 K HA 0.432 4.752 4.320 0.000 0.000 0.248 414 K C -0.339 176.066 176.600 -0.325 0.000 0.955 414 K CA -0.739 55.327 56.287 -0.369 0.000 0.816 414 K CB 2.313 34.686 32.500 -0.212 0.000 1.250 414 K HN 0.736 nan 8.250 nan 0.000 0.434 415 T N -1.683 112.577 114.554 -0.491 0.000 2.868 415 T HA 0.520 4.870 4.350 0.000 0.000 0.306 415 T C -0.244 174.360 174.700 -0.159 0.000 1.224 415 T CA -0.920 61.067 62.100 -0.187 0.000 1.012 415 T CB 2.318 71.171 68.868 -0.024 0.000 1.221 415 T HN 0.388 nan 8.240 nan 0.000 0.499 416 K N -0.366 119.976 120.400 -0.097 0.000 2.580 416 K HA 0.796 5.116 4.320 0.000 0.000 0.287 416 K C -0.772 175.715 176.600 -0.189 0.000 1.005 416 K CA -0.861 55.346 56.287 -0.132 0.000 1.200 416 K CB 0.997 33.435 32.500 -0.103 0.000 1.568 416 K HN 0.739 nan 8.250 nan 0.000 0.685 417 C N 1.119 120.241 119.300 -0.297 0.000 3.050 417 C HA 0.405 4.865 4.460 0.000 0.000 0.416 417 C C -1.886 172.950 174.990 -0.258 0.000 0.994 417 C CA -0.661 58.144 59.018 -0.354 0.000 1.222 417 C CB 0.131 27.406 27.740 -0.774 0.000 1.612 417 C HN 0.505 nan 8.230 nan 0.000 0.550 418 V N 4.673 124.532 119.914 -0.092 0.000 2.531 418 V HA 0.777 4.897 4.120 0.000 0.000 0.301 418 V C -0.512 175.610 176.094 0.048 0.000 1.034 418 V CA -0.598 61.700 62.300 -0.003 0.000 0.865 418 V CB 1.624 33.449 31.823 0.004 0.000 0.995 418 V HN 0.891 nan 8.190 nan 0.000 0.424 419 M N 4.442 124.099 119.600 0.095 0.000 2.321 419 M HA 0.631 5.111 4.480 0.000 0.000 0.315 419 M C -0.748 175.600 176.300 0.081 0.000 1.052 419 M CA -0.500 54.853 55.300 0.088 0.000 0.936 419 M CB 2.671 35.341 32.600 0.117 0.000 1.639 419 M HN 0.818 nan 8.290 nan 0.000 0.433 420 K N 3.364 123.807 120.400 0.071 0.000 2.464 420 K HA 0.685 5.005 4.320 0.000 0.000 0.253 420 K C -1.959 174.658 176.600 0.027 0.000 0.933 420 K CA -0.570 55.770 56.287 0.087 0.000 0.801 420 K CB 2.781 35.372 32.500 0.151 0.000 1.271 420 K HN 0.858 nan 8.250 nan 0.000 0.430 421 M N 4.859 124.472 119.600 0.022 0.000 2.190 421 M HA 0.302 4.782 4.480 0.000 0.000 0.312 421 M C -1.619 174.682 176.300 0.003 0.000 0.990 421 M CA -0.885 54.379 55.300 -0.061 0.000 0.927 421 M CB 1.658 34.196 32.600 -0.103 0.000 1.571 421 M HN 0.294 nan 8.290 nan 0.000 0.427 422 V N 4.903 124.796 119.914 -0.035 0.000 2.333 422 V HA 0.367 4.487 4.120 0.000 0.000 0.274 422 V C -0.340 175.716 176.094 -0.064 0.000 1.028 422 V CA -0.581 61.716 62.300 -0.005 0.000 0.851 422 V CB 0.703 32.567 31.823 0.069 0.000 1.000 422 V HN 0.946 nan 8.190 nan 0.000 0.456 423 C N 3.965 123.226 119.300 -0.065 0.000 2.397 423 C HA 0.928 5.388 4.460 0.000 0.000 0.343 423 C C 0.671 175.534 174.990 -0.212 0.000 1.188 423 C CA -0.647 58.307 59.018 -0.108 0.000 1.992 423 C CB 1.187 28.912 27.740 -0.024 0.000 2.358 423 C HN 0.968 nan 8.230 nan 0.000 0.518 424 A N 2.668 125.312 122.820 -0.294 0.000 2.355 424 A HA 0.777 5.097 4.320 0.000 0.000 0.317 424 A C -0.128 177.269 177.584 -0.311 0.000 1.094 424 A CA -0.339 51.376 52.037 -0.537 0.000 0.764 424 A CB 0.309 18.734 19.000 -0.958 0.000 1.230 424 A HN 1.160 nan 8.150 nan 0.000 0.448 425 N N 0.208 118.746 118.700 -0.271 0.000 2.615 425 N HA -0.257 4.483 4.740 0.000 0.000 0.167 425 N C 0.756 176.225 175.510 -0.067 0.000 0.858 425 N CA 1.391 54.373 53.050 -0.113 0.000 0.890 425 N CB -0.436 38.015 38.487 -0.060 0.000 0.837 425 N HN 0.755 nan 8.380 nan 0.000 0.671 426 K N 0.982 121.363 120.400 -0.032 0.000 1.973 426 K HA -0.175 4.145 4.320 0.000 0.000 0.212 426 K C 1.659 178.251 176.600 -0.013 0.000 1.047 426 K CA 1.793 58.071 56.287 -0.016 0.000 0.937 426 K CB -0.265 32.233 32.500 -0.005 0.000 0.721 426 K HN 0.603 nan 8.250 nan 0.000 0.440 427 E N 1.866 122.058 120.200 -0.014 0.000 2.510 427 E HA -0.218 4.132 4.350 0.000 0.000 0.202 427 E C -0.585 176.005 176.600 -0.017 0.000 1.072 427 E CA 0.820 57.214 56.400 -0.009 0.000 0.883 427 E CB -0.535 29.164 29.700 -0.002 0.000 0.818 427 E HN 0.323 nan 8.360 nan 0.000 0.548 428 E N 0.630 120.811 120.200 -0.032 0.000 2.271 428 E HA -0.216 4.134 4.350 0.000 0.000 0.223 428 E C -0.468 176.094 176.600 -0.064 0.000 1.223 428 E CA 0.697 57.075 56.400 -0.038 0.000 0.704 428 E CB -1.523 28.178 29.700 0.003 0.000 1.194 428 E HN 0.340 nan 8.360 nan 0.000 0.375 429 K N 1.009 121.362 120.400 -0.078 0.000 2.419 429 K HA 0.138 4.458 4.320 0.000 0.000 0.282 429 K C -0.027 176.511 176.600 -0.103 0.000 1.056 429 K CA -0.192 56.055 56.287 -0.067 0.000 1.035 429 K CB 0.686 33.156 32.500 -0.050 0.000 0.921 429 K HN 0.007 nan 8.250 nan 0.000 0.472 430 V N 6.872 126.713 119.914 -0.122 0.000 2.409 430 V HA -0.041 4.079 4.120 0.000 0.000 0.270 430 V C 0.949 176.986 176.094 -0.095 0.000 1.019 430 V CA 0.181 62.361 62.300 -0.200 0.000 1.066 430 V CB 0.491 32.055 31.823 -0.432 0.000 1.021 430 V HN 0.779 nan 8.190 nan 0.000 0.476 431 V N 2.070 121.935 119.914 -0.083 0.000 3.477 431 V HA 0.725 4.845 4.120 0.000 0.000 0.297 431 V C 0.650 176.737 176.094 -0.012 0.000 1.433 431 V CA 0.516 62.809 62.300 -0.012 0.000 1.052 431 V CB 0.384 32.233 31.823 0.043 0.000 0.895 431 V HN 0.841 nan 8.190 nan 0.000 0.438 432 G N 0.975 109.718 108.800 -0.093 0.000 2.635 432 G HA2 0.580 4.540 3.960 0.000 0.000 0.295 432 G HA3 0.580 4.540 3.960 0.000 0.000 0.295 432 G C -1.531 173.096 174.900 -0.455 0.000 1.359 432 G CA -0.426 44.554 45.100 -0.199 0.000 1.232 432 G HN 0.065 nan 8.290 nan 0.000 0.597 433 I N 3.435 123.647 120.570 -0.598 0.000 2.436 433 I HA 0.461 4.631 4.170 0.000 0.000 0.289 433 I C -0.755 174.976 176.117 -0.644 0.000 1.010 433 I CA -0.719 60.272 61.300 -0.516 0.000 1.098 433 I CB 1.811 39.661 38.000 -0.250 0.000 1.266 433 I HN 0.480 nan 8.210 nan 0.000 0.434 434 H N 7.466 126.528 119.070 -0.012 0.000 2.600 434 H HA 0.747 5.303 4.556 0.000 0.000 0.357 434 H C -0.450 174.880 175.328 0.004 0.000 1.106 434 H CA -0.704 55.352 56.048 0.014 0.000 1.193 434 H CB 2.765 32.547 29.762 0.032 0.000 1.594 434 H HN 0.592 nan 8.280 nan 0.000 0.526 435 M N 0.927 120.588 119.600 0.102 0.000 2.603 435 M HA 0.477 4.957 4.480 0.000 0.000 0.275 435 M C -1.823 174.487 176.300 0.018 0.000 1.226 435 M CA -0.938 54.392 55.300 0.050 0.000 0.870 435 M CB 3.455 36.072 32.600 0.029 0.000 1.716 435 M HN 0.461 nan 8.290 nan 0.000 0.482 436 Q N 1.048 120.848 119.800 0.000 0.000 2.289 436 Q HA 0.839 5.179 4.340 0.000 0.000 0.270 436 Q C -1.173 174.812 176.000 -0.025 0.000 1.038 436 Q CA 0.022 55.812 55.803 -0.022 0.000 0.812 436 Q CB 2.714 31.436 28.738 -0.028 0.000 1.300 436 Q HN 1.310 nan 8.270 nan 0.000 0.427 437 G N 1.693 110.490 108.800 -0.006 0.000 2.320 437 G HA2 0.180 4.140 3.960 0.000 0.000 0.297 437 G HA3 0.180 4.140 3.960 0.000 0.000 0.297 437 G C -1.653 173.286 174.900 0.064 0.000 1.344 437 G CA -1.101 44.003 45.100 0.007 0.000 0.851 437 G HN 0.613 nan 8.290 nan 0.000 0.567 438 L N 1.044 122.328 121.223 0.101 0.000 2.490 438 L HA 0.358 4.698 4.340 0.000 0.000 0.274 438 L C 1.842 178.787 176.870 0.124 0.000 1.201 438 L CA 1.567 56.487 54.840 0.133 0.000 0.869 438 L CB 0.667 42.816 42.059 0.150 0.000 1.123 438 L HN 1.970 nan 8.230 nan 0.000 0.484 439 G N 1.735 110.615 108.800 0.134 0.000 2.196 439 G HA2 -0.329 3.631 3.960 0.000 0.000 0.268 439 G HA3 -0.329 3.631 3.960 0.000 0.000 0.268 439 G C 0.894 175.851 174.900 0.096 0.000 0.975 439 G CA 0.365 45.540 45.100 0.124 0.000 0.648 439 G HN 0.745 nan 8.290 nan 0.000 0.538 440 C N 1.648 120.989 119.300 0.069 0.000 2.460 440 C HA 0.048 4.508 4.460 0.000 0.000 0.291 440 C C 2.477 177.439 174.990 -0.048 0.000 1.493 440 C CA 1.138 60.169 59.018 0.023 0.000 1.748 440 C CB -0.885 26.851 27.740 -0.007 0.000 1.656 440 C HN 0.745 nan 8.230 nan 0.000 0.576 441 D N 0.308 120.674 120.400 -0.056 0.000 2.162 441 D HA -0.079 4.561 4.640 0.000 0.000 0.205 441 D C 1.481 177.771 176.300 -0.016 0.000 0.964 441 D CA 1.026 54.946 54.000 -0.135 0.000 0.847 441 D CB -0.439 40.315 40.800 -0.077 0.000 0.988 441 D HN 0.392 nan 8.370 nan 0.000 0.480 442 E N -0.101 120.126 120.200 0.046 0.000 2.474 442 E HA 0.113 4.463 4.350 0.000 0.000 0.195 442 E C 1.871 178.504 176.600 0.055 0.000 1.039 442 E CA -0.135 56.297 56.400 0.053 0.000 0.881 442 E CB 0.375 30.116 29.700 0.068 0.000 0.970 442 E HN 0.371 nan 8.360 nan 0.000 0.486 443 M N 0.165 119.810 119.600 0.075 0.000 2.193 443 M HA -0.010 4.470 4.480 0.000 0.000 0.265 443 M C 0.627 177.034 176.300 0.177 0.000 1.071 443 M CA 0.704 56.083 55.300 0.131 0.000 1.140 443 M CB 0.293 32.986 32.600 0.156 0.000 1.369 443 M HN 0.048 nan 8.290 nan 0.000 0.423 444 L N 1.024 122.324 121.223 0.129 0.000 2.350 444 L HA 0.255 4.595 4.340 0.000 0.000 0.275 444 L C 0.221 177.135 176.870 0.074 0.000 1.099 444 L CA 0.601 55.531 54.840 0.150 0.000 0.808 444 L CB 1.320 43.424 42.059 0.076 0.000 1.149 444 L HN 0.682 nan 8.230 nan 0.000 0.442 445 Q N 2.231 122.074 119.800 0.072 0.000 7.952 445 Q HA -0.061 4.279 4.340 0.000 0.000 0.369 445 Q C 1.136 177.112 176.000 -0.039 0.000 0.944 445 Q CA 1.087 56.895 55.803 0.009 0.000 0.540 445 Q CB -1.524 27.206 28.738 -0.013 0.000 0.156 445 Q HN 0.768 nan 8.270 nan 0.000 0.899 446 G N 0.142 108.864 108.800 -0.130 0.000 2.446 446 G HA2 -0.188 3.772 3.960 0.000 0.000 0.217 446 G HA3 -0.188 3.772 3.960 0.000 0.000 0.217 446 G C 0.983 175.705 174.900 -0.296 0.000 1.168 446 G CA 1.118 46.046 45.100 -0.288 0.000 0.771 446 G HN 0.285 nan 8.290 nan 0.000 0.551 447 F N 1.712 121.642 119.950 -0.035 0.000 2.365 447 F HA 0.180 4.707 4.527 0.000 0.000 0.300 447 F C 2.898 178.727 175.800 0.049 0.000 1.090 447 F CA 0.469 58.473 58.000 0.007 0.000 1.408 447 F CB -0.298 38.765 39.000 0.106 0.000 1.060 447 F HN 0.245 nan 8.300 nan 0.000 0.534 448 A N -0.062 122.859 122.820 0.169 0.000 1.898 448 A HA -0.079 4.241 4.320 0.000 0.000 0.216 448 A C 2.345 179.963 177.584 0.057 0.000 1.181 448 A CA 1.698 53.795 52.037 0.099 0.000 0.620 448 A CB -1.098 17.933 19.000 0.052 0.000 0.819 448 A HN 0.157 nan 8.150 nan 0.000 0.442 449 V N -0.017 119.906 119.914 0.014 0.000 2.295 449 V HA -0.231 3.889 4.120 0.000 0.000 0.246 449 V C 3.052 179.152 176.094 0.011 0.000 1.049 449 V CA 1.900 64.195 62.300 -0.009 0.000 1.024 449 V CB -1.391 30.403 31.823 -0.048 0.000 0.648 449 V HN 0.596 nan 8.190 nan 0.000 0.447 450 A N -0.153 122.675 122.820 0.012 0.000 1.865 450 A HA -0.181 4.139 4.320 0.000 0.000 0.217 450 A C 2.429 180.097 177.584 0.141 0.000 1.191 450 A CA 2.233 54.298 52.037 0.046 0.000 0.623 450 A CB -0.850 18.142 19.000 -0.014 0.000 0.826 450 A HN 0.307 nan 8.150 nan 0.000 0.444 451 V N 0.337 120.369 119.914 0.196 0.000 2.343 451 V HA -0.224 3.896 4.120 0.000 0.000 0.247 451 V C 2.598 178.750 176.094 0.098 0.000 1.051 451 V CA 2.181 64.586 62.300 0.176 0.000 1.036 451 V CB -0.539 31.384 31.823 0.165 0.000 0.654 451 V HN 0.466 nan 8.190 nan 0.000 0.451 452 K N 0.562 121.003 120.400 0.069 0.000 2.209 452 K HA -0.079 4.241 4.320 0.000 0.000 0.204 452 K C 1.455 178.078 176.600 0.037 0.000 1.048 452 K CA 1.226 57.537 56.287 0.040 0.000 0.940 452 K CB -0.225 32.286 32.500 0.020 0.000 0.729 452 K HN 0.648 nan 8.250 nan 0.000 0.451 453 M N -1.494 118.132 119.600 0.044 0.000 3.179 453 M HA 0.318 4.798 4.480 0.000 0.000 0.267 453 M C 0.430 176.762 176.300 0.053 0.000 1.212 453 M CA 0.007 55.330 55.300 0.037 0.000 1.105 453 M CB -0.013 32.599 32.600 0.021 0.000 1.211 453 M HN 0.023 nan 8.290 nan 0.000 0.541 454 G N 1.510 110.346 108.800 0.061 0.000 2.421 454 G HA2 -0.178 3.782 3.960 0.000 0.000 0.300 454 G HA3 -0.178 3.782 3.960 0.000 0.000 0.300 454 G C 0.311 175.260 174.900 0.082 0.000 0.974 454 G CA 0.361 45.500 45.100 0.065 0.000 1.062 454 G HN 1.054 nan 8.290 nan 0.000 0.514 455 A N 0.197 123.097 122.820 0.133 0.000 2.462 455 A HA 0.678 4.998 4.320 0.000 0.000 0.243 455 A C 1.076 178.757 177.584 0.161 0.000 1.076 455 A CA 0.963 53.120 52.037 0.199 0.000 0.773 455 A CB 0.318 19.558 19.000 0.401 0.000 1.010 455 A HN 1.513 nan 8.150 nan 0.000 0.493 456 T N -0.134 114.508 114.554 0.147 0.000 2.944 456 T HA 0.411 4.761 4.350 0.000 0.000 0.284 456 T C 0.948 175.697 174.700 0.082 0.000 1.010 456 T CA -0.363 61.777 62.100 0.066 0.000 1.025 456 T CB 1.325 70.218 68.868 0.042 0.000 1.079 456 T HN 0.653 nan 8.240 nan 0.000 0.516 457 K N 0.542 120.915 120.400 -0.045 0.000 2.211 457 K HA -0.105 4.215 4.320 0.000 0.000 0.204 457 K C 2.220 178.840 176.600 0.033 0.000 1.047 457 K CA 1.495 57.718 56.287 -0.108 0.000 0.935 457 K CB -0.828 31.562 32.500 -0.182 0.000 0.728 457 K HN 0.686 nan 8.250 nan 0.000 0.452 458 A N 1.338 124.186 122.820 0.046 0.000 1.877 458 A HA -0.180 4.140 4.320 0.000 0.000 0.216 458 A C 1.614 179.257 177.584 0.099 0.000 1.186 458 A CA 1.955 54.023 52.037 0.052 0.000 0.620 458 A CB -0.740 18.279 19.000 0.031 0.000 0.822 458 A HN 0.468 nan 8.150 nan 0.000 0.443 459 D N -0.604 119.878 120.400 0.136 0.000 2.158 459 D HA -0.163 4.477 4.640 0.000 0.000 0.197 459 D C 1.493 177.858 176.300 0.109 0.000 0.995 459 D CA 1.169 55.235 54.000 0.110 0.000 0.846 459 D CB -0.502 40.371 40.800 0.122 0.000 0.941 459 D HN 0.454 nan 8.370 nan 0.000 0.456 460 F N 1.086 121.046 119.950 0.016 0.000 2.075 460 F HA -0.114 4.413 4.527 0.000 0.000 0.297 460 F C 2.039 177.847 175.800 0.014 0.000 1.113 460 F CA 1.282 59.307 58.000 0.043 0.000 1.218 460 F CB -0.534 38.472 39.000 0.011 0.000 0.984 460 F HN -0.129 nan 8.300 nan 0.000 0.472 461 D N -0.726 119.784 120.400 0.182 0.000 2.310 461 D HA -0.118 4.522 4.640 0.000 0.000 0.212 461 D C 1.532 177.852 176.300 0.034 0.000 0.965 461 D CA 0.745 54.786 54.000 0.068 0.000 0.879 461 D CB -0.266 40.542 40.800 0.014 0.000 0.921 461 D HN 0.152 nan 8.370 nan 0.000 0.510 462 N N -0.370 118.349 118.700 0.032 0.000 2.398 462 N HA 0.003 4.743 4.740 0.000 0.000 0.188 462 N C -0.331 175.174 175.510 -0.007 0.000 1.122 462 N CA 0.352 53.407 53.050 0.008 0.000 0.866 462 N CB 0.439 38.930 38.487 0.007 0.000 0.970 462 N HN 0.065 nan 8.380 nan 0.000 0.462 463 T N 1.130 115.678 114.554 -0.010 0.000 2.749 463 T HA 0.257 4.607 4.350 0.000 0.000 0.295 463 T C 0.605 175.296 174.700 -0.014 0.000 0.936 463 T CA -0.460 61.621 62.100 -0.031 0.000 1.060 463 T CB 1.978 70.805 68.868 -0.069 0.000 0.904 463 T HN -0.241 nan 8.240 nan 0.000 0.500 464 V N 3.322 123.225 119.914 -0.018 0.000 2.599 464 V HA 0.320 4.440 4.120 0.000 0.000 0.300 464 V C 1.037 177.131 176.094 -0.000 0.000 1.034 464 V CA -0.584 61.711 62.300 -0.009 0.000 1.115 464 V CB 0.035 31.851 31.823 -0.011 0.000 0.934 464 V HN 1.108 nan 8.190 nan 0.000 0.485 465 A N 6.703 129.529 122.820 0.010 0.000 2.346 465 A HA 0.558 4.878 4.320 0.000 0.000 0.252 465 A C -0.149 177.462 177.584 0.044 0.000 1.089 465 A CA -0.351 51.704 52.037 0.030 0.000 0.797 465 A CB 0.154 19.170 19.000 0.026 0.000 1.047 465 A HN 0.656 nan 8.150 nan 0.000 0.494 466 I N 1.641 122.249 120.570 0.064 0.000 2.330 466 I HA 0.278 4.448 4.170 0.000 0.000 0.289 466 I C -0.474 175.717 176.117 0.123 0.000 1.001 466 I CA 0.012 61.353 61.300 0.068 0.000 1.193 466 I CB 0.780 38.809 38.000 0.048 0.000 1.345 466 I HN 0.779 nan 8.210 nan 0.000 0.461 467 H N 7.576 126.651 119.070 0.009 0.000 2.529 467 H HA 0.683 5.239 4.556 0.000 0.000 0.348 467 H C -2.537 172.800 175.328 0.015 0.000 1.079 467 H CA -1.543 54.511 56.048 0.010 0.000 1.198 467 H CB 1.661 31.424 29.762 0.002 0.000 1.521 467 H HN 0.364 nan 8.280 nan 0.000 0.514 468 P HA 0.365 nan 4.420 nan 0.000 0.297 468 P C -1.177 176.072 177.300 -0.084 0.000 1.319 468 P CA -0.629 62.184 63.100 -0.480 0.000 0.810 468 P CB 1.599 32.966 31.700 -0.556 0.000 0.947 469 T N -2.153 112.426 114.554 0.041 0.000 2.812 469 T HA 0.419 4.769 4.350 0.000 0.000 0.294 469 T C 0.616 175.395 174.700 0.132 0.000 1.159 469 T CA -0.520 61.632 62.100 0.087 0.000 1.008 469 T CB 1.203 70.124 68.868 0.088 0.000 1.289 469 T HN -0.016 nan 8.240 nan 0.000 0.514 470 S N 0.418 116.234 115.700 0.193 0.000 2.441 470 S HA 0.011 4.481 4.470 0.000 0.000 0.224 470 S C 2.358 177.096 174.600 0.230 0.000 1.043 470 S CA 0.888 59.274 58.200 0.309 0.000 0.948 470 S CB -0.480 62.957 63.200 0.394 0.000 0.810 470 S HN 0.926 nan 8.310 nan 0.000 0.504 471 S N 3.015 118.838 115.700 0.205 0.000 2.402 471 S HA -0.268 4.202 4.470 0.000 0.000 0.233 471 S C 1.804 176.518 174.600 0.190 0.000 1.030 471 S CA 1.515 59.853 58.200 0.229 0.000 1.003 471 S CB -0.800 62.540 63.200 0.234 0.000 0.813 471 S HN 0.805 nan 8.310 nan 0.000 0.477 472 E N 1.359 121.635 120.200 0.126 0.000 2.209 472 E HA -0.222 4.128 4.350 0.000 0.000 0.196 472 E C 1.619 178.240 176.600 0.035 0.000 0.993 472 E CA 1.265 57.716 56.400 0.085 0.000 0.819 472 E CB -0.358 29.388 29.700 0.077 0.000 0.745 472 E HN 0.459 nan 8.360 nan 0.000 0.477 473 E N 0.635 120.826 120.200 -0.016 0.000 2.204 473 E HA -0.123 4.227 4.350 0.000 0.000 0.194 473 E C 1.958 178.556 176.600 -0.002 0.000 0.989 473 E CA 0.515 56.862 56.400 -0.089 0.000 0.824 473 E CB -0.142 29.402 29.700 -0.261 0.000 0.756 473 E HN 0.299 nan 8.360 nan 0.000 0.477 474 L N 0.428 121.673 121.223 0.037 0.000 2.395 474 L HA -0.074 4.266 4.340 0.000 0.000 0.218 474 L C 1.970 178.869 176.870 0.049 0.000 1.130 474 L CA 0.760 55.586 54.840 -0.023 0.000 0.826 474 L CB 0.175 42.108 42.059 -0.210 0.000 0.941 474 L HN 0.003 nan 8.230 nan 0.000 0.451 475 V N -5.407 114.574 119.914 0.112 0.000 3.578 475 V HA 0.192 4.312 4.120 0.000 0.000 0.290 475 V C 1.300 177.430 176.094 0.061 0.000 1.376 475 V CA 0.769 63.165 62.300 0.160 0.000 1.083 475 V CB -0.749 31.182 31.823 0.181 0.000 0.911 475 V HN 0.477 nan 8.190 nan 0.000 0.433 476 T N -1.665 112.895 114.554 0.010 0.000 3.215 476 T HA 0.444 4.794 4.350 0.000 0.000 0.271 476 T C 0.309 174.980 174.700 -0.049 0.000 1.012 476 T CA -0.282 61.802 62.100 -0.027 0.000 0.899 476 T CB -0.428 68.416 68.868 -0.040 0.000 1.089 476 T HN 0.321 nan 8.240 nan 0.000 0.552 477 L N 2.423 123.605 121.223 -0.069 0.000 2.513 477 L HA 0.299 4.639 4.340 0.000 0.000 0.272 477 L C 0.931 177.728 176.870 -0.123 0.000 1.187 477 L CA 0.153 54.944 54.840 -0.081 0.000 0.895 477 L CB 0.248 42.233 42.059 -0.123 0.000 1.147 477 L HN 0.224 nan 8.230 nan 0.000 0.483 478 R N 0.000 120.508 120.500 0.014 0.000 2.786 478 R HA 0.000 4.340 4.340 0.000 0.000 0.208 478 R CA 0.000 56.145 56.100 0.076 0.000 0.921 478 R CB 0.000 30.323 30.300 0.039 0.000 0.687 478 R HN 0.000 nan 8.270 nan 0.000 0.535