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 3gz3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSLQVNLLNN TFANPFMNAA GVMCTTTEEL VAMTESASGS LVSKSCTPAL DATA SEQUENCE REGNPTPRYQ ALPLGSINSM GLPNNGFDFY LAYAAEQHDY GKKPLFLSMS DATA SEQUENCE GLSMRENVEM CKRLAAVATE KGVILELNLX XXXXXXXXXX XXDFDAMRQC DATA SEQUENCE LTAVSEVYPH SFGVKMPPYF DFAHFDAAAE ILNEFPKVQF ITCINSIGNG DATA SEQUENCE LVIDAETESV VIKPKQGFGG LGGRYVLPTA LANINAFYRR CPGKLIFGCG DATA SEQUENCE GVYTGEDAFL HVLAGASMVQ VGTALQEEGP SIFERLTSEL LGVMAKKRYQ DATA SEQUENCE TLDEFRGKVR TL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.352 176.300 0.086 0.000 1.140 1 M CA 0.000 55.355 55.300 0.091 0.000 0.988 1 M CB 0.000 32.657 32.600 0.095 0.000 1.302 2 S N 2.057 117.815 115.700 0.096 0.000 2.572 2 S HA 0.642 5.111 4.470 -0.002 0.000 0.274 2 S C -0.395 174.256 174.600 0.084 0.000 1.150 2 S CA -0.673 57.576 58.200 0.081 0.000 0.944 2 S CB 1.353 64.591 63.200 0.063 0.000 1.071 2 S HN 0.812 nan 8.310 nan 0.000 0.479 3 L N 3.243 124.514 121.223 0.080 0.000 2.611 3 L HA 0.303 4.641 4.340 -0.002 0.000 0.229 3 L C 1.290 178.174 176.870 0.023 0.000 1.137 3 L CA 0.027 54.901 54.840 0.058 0.000 0.901 3 L CB -0.194 41.920 42.059 0.091 0.000 1.098 3 L HN 0.698 nan 8.230 nan 0.000 0.456 4 Q N 1.396 121.220 119.800 0.039 0.000 2.349 4 Q HA 0.174 4.513 4.340 -0.002 0.000 0.287 4 Q C -1.036 174.978 176.000 0.024 0.000 1.044 4 Q CA 0.254 56.085 55.803 0.047 0.000 0.918 4 Q CB 1.090 29.858 28.738 0.050 0.000 1.242 4 Q HN 0.024 nan 8.270 nan 0.000 0.405 5 V N 4.711 124.666 119.914 0.068 0.000 2.531 5 V HA 0.377 4.496 4.120 -0.002 0.000 0.301 5 V C -0.743 175.465 176.094 0.191 0.000 1.034 5 V CA -0.985 61.343 62.300 0.048 0.000 0.865 5 V CB 2.031 33.798 31.823 -0.094 0.000 0.995 5 V HN 0.823 nan 8.190 nan 0.000 0.424 6 N N 5.458 124.237 118.700 0.131 0.000 2.443 6 N HA 0.772 5.511 4.740 -0.002 0.000 0.269 6 N C -1.130 174.483 175.510 0.171 0.000 0.985 6 N CA -0.305 52.846 53.050 0.167 0.000 0.921 6 N CB 2.447 40.989 38.487 0.092 0.000 1.195 6 N HN 0.663 nan 8.380 nan 0.000 0.492 7 L N -1.519 119.870 121.223 0.277 0.000 2.710 7 L HA 0.537 4.876 4.340 -0.002 0.000 0.260 7 L C 0.026 177.090 176.870 0.324 0.000 0.993 7 L CA -0.952 54.039 54.840 0.252 0.000 0.877 7 L CB 1.075 43.256 42.059 0.204 0.000 1.461 7 L HN 0.404 nan 8.230 nan 0.000 0.413 8 L N 0.907 122.282 121.223 0.253 0.000 3.678 8 L HA -0.285 4.054 4.340 -0.002 0.000 0.425 8 L C 0.104 177.069 176.870 0.158 0.000 1.240 8 L CA 0.705 55.686 54.840 0.234 0.000 0.876 8 L CB -1.643 40.606 42.059 0.317 0.000 1.766 8 L HN 0.973 nan 8.230 nan 0.000 0.917 9 N N -0.572 118.198 118.700 0.118 0.000 2.725 9 N HA -0.195 4.544 4.740 -0.002 0.000 0.249 9 N C -0.060 175.460 175.510 0.018 0.000 1.103 9 N CA 1.570 54.655 53.050 0.059 0.000 0.707 9 N CB -1.026 37.486 38.487 0.042 0.000 1.043 9 N HN 0.772 nan 8.380 nan 0.000 0.553 10 N N -1.402 117.318 118.700 0.034 0.000 2.357 10 N HA 0.490 5.228 4.740 -0.002 0.000 0.284 10 N C -1.152 174.288 175.510 -0.116 0.000 1.236 10 N CA -0.439 52.537 53.050 -0.124 0.000 0.774 10 N CB 1.470 39.772 38.487 -0.309 0.000 1.534 10 N HN -0.117 nan 8.380 nan 0.000 0.478 11 T N 1.240 115.641 114.554 -0.255 0.000 2.797 11 T HA 0.525 4.873 4.350 -0.002 0.000 0.279 11 T C -1.156 173.347 174.700 -0.328 0.000 0.991 11 T CA -0.271 61.748 62.100 -0.136 0.000 0.979 11 T CB 0.193 69.022 68.868 -0.065 0.000 0.943 11 T HN 0.196 nan 8.240 nan 0.000 0.444 12 F N 0.962 120.910 119.950 -0.005 0.000 2.482 12 F HA 0.547 5.073 4.527 -0.002 0.000 0.331 12 F C 1.234 177.025 175.800 -0.015 0.000 1.115 12 F CA -1.204 56.788 58.000 -0.013 0.000 0.955 12 F CB 1.426 40.401 39.000 -0.042 0.000 1.136 12 F HN 0.689 nan 8.300 nan 0.000 0.452 13 A N 2.958 125.864 122.820 0.143 0.000 1.972 13 A HA -0.051 4.268 4.320 -0.002 0.000 0.219 13 A C 0.357 178.004 177.584 0.105 0.000 1.169 13 A CA 1.816 53.911 52.037 0.098 0.000 0.635 13 A CB -0.849 18.196 19.000 0.076 0.000 0.810 13 A HN 0.907 nan 8.150 nan 0.000 0.446 14 N N -4.032 114.737 118.700 0.115 0.000 2.927 14 N HA 0.365 5.104 4.740 -0.002 0.000 0.248 14 N C -2.887 172.579 175.510 -0.073 0.000 1.443 14 N CA -1.212 51.870 53.050 0.053 0.000 0.870 14 N CB 0.888 39.475 38.487 0.166 0.000 1.444 14 N HN -0.212 nan 8.380 nan 0.000 0.519 15 P HA 0.087 nan 4.420 nan 0.000 0.237 15 P C -0.642 176.348 177.300 -0.515 0.000 1.178 15 P CA 0.561 63.353 63.100 -0.515 0.000 0.766 15 P CB -0.065 31.252 31.700 -0.637 0.000 0.876 16 F N 2.149 122.038 119.950 -0.101 0.000 2.399 16 F HA 0.371 4.897 4.527 -0.002 0.000 0.342 16 F C 1.299 176.970 175.800 -0.214 0.000 1.106 16 F CA -0.188 57.779 58.000 -0.055 0.000 1.196 16 F CB 0.337 39.445 39.000 0.179 0.000 1.163 16 F HN -0.135 nan 8.300 nan 0.000 0.547 17 M N 1.617 121.240 119.600 0.038 0.000 2.721 17 M HA 0.466 4.945 4.480 -0.002 0.000 0.271 17 M C -1.291 175.063 176.300 0.090 0.000 1.259 17 M CA -1.248 53.960 55.300 -0.153 0.000 0.835 17 M CB 2.106 34.626 32.600 -0.134 0.000 1.689 17 M HN 0.499 nan 8.290 nan 0.000 0.470 18 N N 1.187 119.936 118.700 0.081 0.000 2.444 18 N HA 0.428 5.166 4.740 -0.002 0.000 0.255 18 N C -0.598 174.972 175.510 0.100 0.000 1.255 18 N CA -0.196 52.984 53.050 0.217 0.000 0.933 18 N CB 0.878 39.462 38.487 0.163 0.000 1.143 18 N HN 0.834 nan 8.380 nan 0.000 0.453 19 A N 0.462 123.336 122.820 0.089 0.000 2.388 19 A HA 0.516 4.835 4.320 -0.002 0.000 0.257 19 A C 0.614 178.221 177.584 0.038 0.000 1.095 19 A CA -0.363 51.706 52.037 0.054 0.000 0.791 19 A CB -0.329 18.701 19.000 0.050 0.000 1.029 19 A HN 0.974 nan 8.150 nan 0.000 0.489 20 A N 1.109 123.947 122.820 0.029 0.000 2.565 20 A HA 0.460 4.778 4.320 -0.002 0.000 0.237 20 A C 1.676 179.260 177.584 -0.000 0.000 1.053 20 A CA 0.943 52.987 52.037 0.011 0.000 0.755 20 A CB -0.676 18.331 19.000 0.011 0.000 0.980 20 A HN 2.760 nan 8.150 nan 0.000 0.506 21 G N 0.590 109.376 108.800 -0.022 0.000 2.241 21 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.244 21 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.244 21 G C 0.227 175.111 174.900 -0.026 0.000 0.998 21 G CA 0.202 45.287 45.100 -0.025 0.000 0.621 21 G HN 1.562 nan 8.290 nan 0.000 0.519 22 V N 2.509 122.414 119.914 -0.014 0.000 2.350 22 V HA 0.592 4.711 4.120 -0.002 0.000 0.276 22 V C 1.175 177.264 176.094 -0.008 0.000 1.028 22 V CA 0.353 62.636 62.300 -0.029 0.000 0.860 22 V CB 1.054 32.865 31.823 -0.021 0.000 0.990 22 V HN 0.505 nan 8.190 nan 0.000 0.453 23 M N 3.932 123.515 119.600 -0.028 0.000 2.253 23 M HA -0.182 4.297 4.480 -0.002 0.000 0.195 23 M C 0.305 176.615 176.300 0.017 0.000 0.512 23 M CA 0.916 56.214 55.300 -0.004 0.000 0.442 23 M CB -1.429 31.179 32.600 0.013 0.000 1.189 23 M HN 0.987 nan 8.290 nan 0.000 0.923 24 C N -4.959 114.347 119.300 0.010 0.000 3.797 24 C HA 0.340 4.799 4.460 -0.002 0.000 0.321 24 C C 1.261 176.289 174.990 0.064 0.000 2.729 24 C CA -0.030 58.998 59.018 0.018 0.000 1.592 24 C CB -0.561 27.179 27.740 0.001 0.000 3.301 24 C HN 0.558 nan 8.230 nan 0.000 0.365 25 T N 1.991 116.591 114.554 0.077 0.000 3.021 25 T HA 0.157 4.506 4.350 -0.002 0.000 0.245 25 T C 1.121 175.913 174.700 0.154 0.000 1.028 25 T CA 1.912 64.102 62.100 0.149 0.000 1.139 25 T CB 0.189 69.084 68.868 0.045 0.000 0.884 25 T HN 0.842 nan 8.240 nan 0.000 0.457 26 T N -0.202 114.390 114.554 0.065 0.000 2.944 26 T HA 0.322 4.671 4.350 -0.002 0.000 0.284 26 T C 1.341 176.142 174.700 0.168 0.000 1.010 26 T CA -0.464 61.659 62.100 0.039 0.000 1.025 26 T CB 1.263 70.130 68.868 -0.003 0.000 1.079 26 T HN -0.060 nan 8.240 nan 0.000 0.516 27 T N 0.564 115.298 114.554 0.299 0.000 2.665 27 T HA -0.176 4.173 4.350 -0.002 0.000 0.268 27 T C 1.684 176.432 174.700 0.080 0.000 1.035 27 T CA 2.030 64.242 62.100 0.187 0.000 1.151 27 T CB -0.546 68.447 68.868 0.209 0.000 0.862 27 T HN 0.875 nan 8.240 nan 0.000 0.438 28 E N 0.847 121.091 120.200 0.074 0.000 2.070 28 E HA -0.222 4.127 4.350 -0.002 0.000 0.197 28 E C 2.166 178.788 176.600 0.037 0.000 1.004 28 E CA 1.482 57.912 56.400 0.049 0.000 0.805 28 E CB -0.039 29.682 29.700 0.036 0.000 0.744 28 E HN 0.604 nan 8.360 nan 0.000 0.451 29 E N 0.103 120.321 120.200 0.029 0.000 2.072 29 E HA -0.174 4.175 4.350 -0.002 0.000 0.191 29 E C 2.289 178.893 176.600 0.007 0.000 0.985 29 E CA 1.082 57.495 56.400 0.021 0.000 0.801 29 E CB -0.053 29.658 29.700 0.020 0.000 0.750 29 E HN 0.323 nan 8.360 nan 0.000 0.452 30 L N 0.438 121.631 121.223 -0.050 0.000 2.017 30 L HA -0.186 4.153 4.340 -0.002 0.000 0.208 30 L C 2.494 179.366 176.870 0.002 0.000 1.073 30 L CA 0.711 55.455 54.840 -0.160 0.000 0.745 30 L CB -0.453 41.207 42.059 -0.666 0.000 0.894 30 L HN 0.052 nan 8.230 nan 0.000 0.432 31 V N 0.217 120.164 119.914 0.055 0.000 2.287 31 V HA -0.342 3.776 4.120 -0.002 0.000 0.248 31 V C 2.774 178.917 176.094 0.080 0.000 1.053 31 V CA 1.982 64.350 62.300 0.113 0.000 1.027 31 V CB -0.884 30.997 31.823 0.097 0.000 0.646 31 V HN 0.506 nan 8.190 nan 0.000 0.447 32 A N -0.956 121.901 122.820 0.060 0.000 1.933 32 A HA -0.227 4.092 4.320 -0.002 0.000 0.218 32 A C 2.221 179.848 177.584 0.073 0.000 1.175 32 A CA 2.016 54.089 52.037 0.060 0.000 0.628 32 A CB -0.456 18.576 19.000 0.053 0.000 0.814 32 A HN 0.412 nan 8.150 nan 0.000 0.444 33 M N -0.398 119.244 119.600 0.069 0.000 2.132 33 M HA -0.093 4.386 4.480 -0.002 0.000 0.263 33 M C 2.178 178.504 176.300 0.045 0.000 1.065 33 M CA 2.000 57.332 55.300 0.054 0.000 1.122 33 M CB -1.821 30.801 32.600 0.037 0.000 1.365 33 M HN 0.461 nan 8.290 nan 0.000 0.411 34 T N 0.285 114.898 114.554 0.099 0.000 2.788 34 T HA -0.111 4.238 4.350 -0.002 0.000 0.268 34 T C 1.624 176.352 174.700 0.048 0.000 1.044 34 T CA 1.062 63.230 62.100 0.115 0.000 1.139 34 T CB -0.091 68.881 68.868 0.173 0.000 0.867 34 T HN 0.267 nan 8.240 nan 0.000 0.454 35 E N 1.698 121.926 120.200 0.047 0.000 2.358 35 E HA 0.046 4.395 4.350 -0.002 0.000 0.195 35 E C 1.534 178.159 176.600 0.042 0.000 1.010 35 E CA 0.059 56.480 56.400 0.034 0.000 0.856 35 E CB -0.313 29.408 29.700 0.036 0.000 0.795 35 E HN 0.610 nan 8.360 nan 0.000 0.504 36 S N -0.115 115.617 115.700 0.053 0.000 2.617 36 S HA 0.305 4.774 4.470 -0.002 0.000 0.259 36 S C 1.261 175.894 174.600 0.055 0.000 1.301 36 S CA 0.025 58.275 58.200 0.083 0.000 0.984 36 S CB 1.452 64.743 63.200 0.152 0.000 0.954 36 S HN 0.062 nan 8.310 nan 0.000 0.572 37 A N 1.007 123.890 122.820 0.105 0.000 2.239 37 A HA 0.238 4.557 4.320 -0.002 0.000 0.209 37 A C 1.342 178.963 177.584 0.062 0.000 1.171 37 A CA 0.477 52.573 52.037 0.099 0.000 0.768 37 A CB -1.457 17.623 19.000 0.134 0.000 0.790 37 A HN 1.253 nan 8.150 nan 0.000 0.478 38 S N -0.964 114.661 115.700 -0.125 0.000 2.563 38 S HA 0.318 4.786 4.470 -0.002 0.000 0.284 38 S C 1.276 175.818 174.600 -0.096 0.000 1.331 38 S CA -0.019 57.955 58.200 -0.377 0.000 1.047 38 S CB 1.171 63.721 63.200 -1.082 0.000 0.859 38 S HN 0.547 nan 8.310 nan 0.000 0.514 39 G N 0.715 109.515 108.800 -0.001 0.000 2.448 39 G HA2 0.267 4.225 3.960 -0.002 0.000 0.218 39 G HA3 0.267 4.225 3.960 -0.002 0.000 0.218 39 G C 0.527 175.562 174.900 0.226 0.000 1.135 39 G CA 0.579 45.754 45.100 0.125 0.000 0.784 39 G HN 0.921 nan 8.290 nan 0.000 0.543 40 S N -1.784 113.984 115.700 0.114 0.000 2.757 40 S HA 0.703 5.172 4.470 -0.002 0.000 0.285 40 S C -1.789 172.846 174.600 0.058 0.000 1.196 40 S CA -0.410 57.921 58.200 0.218 0.000 0.856 40 S CB 0.747 64.267 63.200 0.533 0.000 1.212 40 S HN 0.794 nan 8.310 nan 0.000 0.516 41 L N -0.602 120.715 121.223 0.157 0.000 2.622 41 L HA 1.002 5.341 4.340 -0.002 0.000 0.258 41 L C -1.581 175.403 176.870 0.190 0.000 0.996 41 L CA -0.942 53.948 54.840 0.083 0.000 0.858 41 L CB 1.601 43.681 42.059 0.035 0.000 1.449 41 L HN 0.545 nan 8.230 nan 0.000 0.411 42 V N 1.200 121.187 119.914 0.121 0.000 2.709 42 V HA 0.675 4.793 4.120 -0.002 0.000 0.308 42 V C 0.097 176.226 176.094 0.059 0.000 1.062 42 V CA 0.271 62.663 62.300 0.154 0.000 0.901 42 V CB 2.377 34.275 31.823 0.126 0.000 1.003 42 V HN 1.130 nan 8.190 nan 0.000 0.425 43 S N 4.885 120.609 115.700 0.039 0.000 2.603 43 S HA 0.435 4.904 4.470 -0.002 0.000 0.268 43 S C -0.066 174.412 174.600 -0.204 0.000 1.317 43 S CA -0.480 57.676 58.200 -0.074 0.000 1.012 43 S CB 0.886 64.066 63.200 -0.033 0.000 0.926 43 S HN 0.971 nan 8.310 nan 0.000 0.539 44 K N 1.856 122.065 120.400 -0.319 0.000 2.530 44 K HA 0.041 4.360 4.320 -0.002 0.000 0.280 44 K C -0.224 176.144 176.600 -0.386 0.000 1.004 44 K CA 0.503 56.607 56.287 -0.306 0.000 1.071 44 K CB -0.321 32.046 32.500 -0.221 0.000 0.876 44 K HN 0.586 nan 8.250 nan 0.000 0.487 45 S N 3.757 119.351 115.700 -0.177 0.000 2.673 45 S HA -0.018 4.450 4.470 -0.002 0.000 0.308 45 S C 0.189 174.722 174.600 -0.111 0.000 1.246 45 S CA -0.119 58.011 58.200 -0.115 0.000 1.077 45 S CB -1.040 62.127 63.200 -0.054 0.000 0.814 45 S HN 0.714 nan 8.310 nan 0.000 0.503 46 C N 3.185 122.448 119.300 -0.063 0.000 2.399 46 C HA 0.932 5.391 4.460 -0.002 0.000 0.348 46 C C 0.552 175.600 174.990 0.096 0.000 1.183 46 C CA -0.919 58.138 59.018 0.066 0.000 2.023 46 C CB 0.596 28.483 27.740 0.245 0.000 2.361 46 C HN 0.797 nan 8.230 nan 0.000 0.521 47 T N -1.622 113.012 114.554 0.133 0.000 2.949 47 T HA 0.595 4.944 4.350 -0.002 0.000 0.287 47 T C -2.177 172.613 174.700 0.150 0.000 1.034 47 T CA -1.464 60.690 62.100 0.090 0.000 1.018 47 T CB 1.317 70.222 68.868 0.060 0.000 1.135 47 T HN 0.397 nan 8.240 nan 0.000 0.532 48 P HA 0.043 nan 4.420 nan 0.000 0.216 48 P C 0.200 177.603 177.300 0.172 0.000 1.153 48 P CA 1.289 64.465 63.100 0.126 0.000 0.858 48 P CB -0.045 31.680 31.700 0.043 0.000 0.789 49 A N -1.395 121.495 122.820 0.118 0.000 2.354 49 A HA 0.566 4.885 4.320 -0.002 0.000 0.321 49 A C -0.480 177.159 177.584 0.091 0.000 1.125 49 A CA -0.830 51.266 52.037 0.099 0.000 0.799 49 A CB 0.305 19.344 19.000 0.064 0.000 1.293 49 A HN 0.077 nan 8.150 nan 0.000 0.452 50 L N -0.691 120.571 121.223 0.065 0.000 2.529 50 L HA 0.449 4.788 4.340 -0.002 0.000 0.287 50 L C 0.115 177.004 176.870 0.033 0.000 1.241 50 L CA 0.776 55.638 54.840 0.037 0.000 0.857 50 L CB -0.214 41.840 42.059 -0.009 0.000 1.113 50 L HN 0.637 nan 8.230 nan 0.000 0.504 51 R N 1.583 122.100 120.500 0.028 0.000 2.575 51 R HA 0.199 4.538 4.340 -0.002 0.000 0.293 51 R C 0.470 176.775 176.300 0.009 0.000 0.983 51 R CA -0.557 55.556 56.100 0.021 0.000 0.887 51 R CB 1.725 32.043 30.300 0.029 0.000 1.184 51 R HN 0.931 nan 8.270 nan 0.000 0.445 52 E N 2.020 122.222 120.200 0.005 0.000 2.150 52 E HA -0.044 4.304 4.350 -0.002 0.000 0.193 52 E C 0.604 177.207 176.600 0.005 0.000 0.985 52 E CA 1.072 57.472 56.400 -0.000 0.000 0.814 52 E CB 0.159 29.859 29.700 0.001 0.000 0.752 52 E HN 0.880 nan 8.360 nan 0.000 0.466 53 G N 0.437 109.242 108.800 0.010 0.000 2.725 53 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.220 53 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.220 53 G C -0.623 174.286 174.900 0.015 0.000 1.357 53 G CA -0.236 44.872 45.100 0.014 0.000 0.866 53 G HN 0.284 nan 8.290 nan 0.000 0.548 54 N N 1.755 120.468 118.700 0.021 0.000 2.424 54 N HA 0.519 5.258 4.740 -0.002 0.000 0.257 54 N C -1.927 173.597 175.510 0.023 0.000 1.250 54 N CA -0.713 52.350 53.050 0.022 0.000 0.946 54 N CB 0.250 38.755 38.487 0.029 0.000 1.175 54 N HN 0.509 nan 8.380 nan 0.000 0.477 55 P HA 0.037 nan 4.420 nan 0.000 0.269 55 P C -0.181 177.135 177.300 0.027 0.000 1.215 55 P CA -0.081 63.032 63.100 0.021 0.000 0.780 55 P CB 0.130 31.841 31.700 0.018 0.000 0.898 56 T N -0.932 113.638 114.554 0.026 0.000 2.918 56 T HA 0.492 4.841 4.350 -0.002 0.000 0.283 56 T C -2.200 172.517 174.700 0.028 0.000 1.001 56 T CA -2.003 60.117 62.100 0.033 0.000 1.041 56 T CB 0.094 68.982 68.868 0.032 0.000 1.028 56 T HN 0.287 nan 8.240 nan 0.000 0.511 57 P HA 0.279 nan 4.420 nan 0.000 0.275 57 P C -0.038 177.292 177.300 0.049 0.000 1.227 57 P CA -0.575 62.551 63.100 0.044 0.000 0.781 57 P CB 0.866 32.587 31.700 0.034 0.000 0.906 58 R N 1.381 121.928 120.500 0.078 0.000 2.541 58 R HA 0.238 4.576 4.340 -0.002 0.000 0.332 58 R C -0.628 175.757 176.300 0.141 0.000 0.951 58 R CA -0.411 55.740 56.100 0.085 0.000 1.136 58 R CB 0.276 30.620 30.300 0.075 0.000 1.449 58 R HN 0.416 nan 8.270 nan 0.000 0.531 59 Y N 1.401 121.709 120.300 0.014 0.000 2.457 59 Y HA 0.444 4.993 4.550 -0.002 0.000 0.343 59 Y C -1.570 174.341 175.900 0.018 0.000 0.994 59 Y CA -0.976 57.134 58.100 0.017 0.000 1.031 59 Y CB 2.409 40.879 38.460 0.016 0.000 1.246 59 Y HN 0.036 nan 8.280 nan 0.000 0.449 60 Q N 4.690 124.100 119.800 -0.651 0.000 2.275 60 Q HA 0.742 5.081 4.340 -0.002 0.000 0.266 60 Q C -1.586 174.010 176.000 -0.673 0.000 1.002 60 Q CA -0.539 54.987 55.803 -0.462 0.000 0.761 60 Q CB 1.845 30.462 28.738 -0.202 0.000 1.255 60 Q HN 0.890 nan 8.270 nan 0.000 0.446 61 A N 4.471 127.048 122.820 -0.404 0.000 2.462 61 A HA 0.637 4.956 4.320 -0.002 0.000 0.243 61 A C -0.853 176.694 177.584 -0.061 0.000 1.076 61 A CA 0.032 51.988 52.037 -0.135 0.000 0.773 61 A CB 0.189 19.252 19.000 0.104 0.000 1.010 61 A HN 0.754 nan 8.150 nan 0.000 0.493 62 L N 2.097 123.319 121.223 -0.003 0.000 2.376 62 L HA 0.401 4.740 4.340 -0.002 0.000 0.258 62 L C -1.760 175.115 176.870 0.009 0.000 1.013 62 L CA -1.897 52.957 54.840 0.023 0.000 0.822 62 L CB 2.061 44.179 42.059 0.098 0.000 1.388 62 L HN 0.424 nan 8.230 nan 0.000 0.413 63 P HA -0.122 nan 4.420 nan 0.000 0.216 63 P C 1.076 178.282 177.300 -0.156 0.000 1.154 63 P CA 1.414 64.470 63.100 -0.073 0.000 0.865 63 P CB 0.255 31.913 31.700 -0.071 0.000 0.789 64 L N -3.038 118.037 121.223 -0.246 0.000 2.700 64 L HA 0.403 4.742 4.340 -0.002 0.000 0.234 64 L C 1.259 177.883 176.870 -0.409 0.000 1.156 64 L CA 0.082 54.609 54.840 -0.522 0.000 0.946 64 L CB -0.009 41.422 42.059 -1.046 0.000 1.216 64 L HN 0.152 nan 8.230 nan 0.000 0.493 65 G N -0.104 108.684 108.800 -0.021 0.000 2.374 65 G HA2 0.052 4.011 3.960 -0.002 0.000 0.067 65 G HA3 0.052 4.011 3.960 -0.002 0.000 0.067 65 G C -0.913 174.105 174.900 0.197 0.000 1.023 65 G CA 0.222 45.455 45.100 0.222 0.000 1.131 65 G HN 0.215 nan 8.290 nan 0.000 0.436 66 S N -1.096 114.723 115.700 0.198 0.000 2.567 66 S HA 0.747 5.216 4.470 -0.002 0.000 0.270 66 S C -1.361 173.216 174.600 -0.038 0.000 1.152 66 S CA -0.098 58.088 58.200 -0.024 0.000 0.835 66 S CB 1.928 65.100 63.200 -0.048 0.000 1.115 66 S HN 1.781 nan 8.310 nan 0.000 0.459 67 I N 1.855 122.307 120.570 -0.196 0.000 2.647 67 I HA 0.732 4.901 4.170 -0.002 0.000 0.295 67 I C -1.789 174.247 176.117 -0.136 0.000 1.078 67 I CA -0.612 60.611 61.300 -0.129 0.000 1.048 67 I CB 1.900 39.822 38.000 -0.130 0.000 1.239 67 I HN 1.094 nan 8.210 nan 0.000 0.421 68 N N 3.234 121.930 118.700 -0.006 0.000 2.396 68 N HA 0.457 5.196 4.740 -0.002 0.000 0.275 68 N C -1.703 173.847 175.510 0.067 0.000 1.218 68 N CA -0.672 52.423 53.050 0.075 0.000 0.812 68 N CB 2.223 40.846 38.487 0.226 0.000 1.592 68 N HN 0.267 nan 8.380 nan 0.000 0.480 69 S N 1.656 117.400 115.700 0.074 0.000 2.359 69 S HA 0.228 4.697 4.470 -0.002 0.000 0.148 69 S C 0.497 175.134 174.600 0.063 0.000 1.610 69 S CA -0.649 57.588 58.200 0.062 0.000 1.274 69 S CB -0.247 62.986 63.200 0.056 0.000 1.380 69 S HN 0.599 nan 8.310 nan 0.000 0.380 70 M N 1.404 121.046 119.600 0.070 0.000 2.117 70 M HA 0.107 4.586 4.480 -0.002 0.000 0.262 70 M C 1.848 178.170 176.300 0.037 0.000 1.065 70 M CA 1.766 57.101 55.300 0.058 0.000 1.114 70 M CB -1.665 30.965 32.600 0.050 0.000 1.361 70 M HN 0.936 nan 8.290 nan 0.000 0.408 71 G N 0.638 109.457 108.800 0.031 0.000 2.171 71 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.238 71 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.238 71 G C 0.330 175.240 174.900 0.017 0.000 1.039 71 G CA 0.128 45.241 45.100 0.022 0.000 0.759 71 G HN 0.513 nan 8.290 nan 0.000 0.501 72 L N -1.762 119.470 121.223 0.015 0.000 3.660 72 L HA -0.124 4.215 4.340 -0.002 0.000 0.440 72 L C -1.432 175.448 176.870 0.017 0.000 1.262 72 L CA 0.552 55.399 54.840 0.012 0.000 0.837 72 L CB -1.082 40.983 42.059 0.010 0.000 1.689 72 L HN 0.398 nan 8.230 nan 0.000 0.890 73 P HA 0.160 nan 4.420 nan 0.000 0.271 73 P C -0.655 176.659 177.300 0.023 0.000 1.233 73 P CA 0.310 63.418 63.100 0.013 0.000 0.764 73 P CB 0.909 32.612 31.700 0.004 0.000 0.825 74 N N 1.326 120.053 118.700 0.045 0.000 2.823 74 N HA 0.214 4.952 4.740 -0.002 0.000 0.251 74 N C 0.046 175.613 175.510 0.095 0.000 1.392 74 N CA -0.862 52.259 53.050 0.118 0.000 0.864 74 N CB 0.226 38.805 38.487 0.153 0.000 1.481 74 N HN -0.144 nan 8.380 nan 0.000 0.508 75 N N -0.312 118.437 118.700 0.081 0.000 2.461 75 N HA 0.220 4.958 4.740 -0.002 0.000 0.188 75 N C 0.191 175.666 175.510 -0.059 0.000 1.134 75 N CA 1.242 54.130 53.050 -0.271 0.000 0.878 75 N CB -0.301 37.481 38.487 -1.175 0.000 0.972 75 N HN 0.906 nan 8.380 nan 0.000 0.456 76 G N 0.185 109.114 108.800 0.215 0.000 2.690 76 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.686 76 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.686 76 G C 0.350 175.486 174.900 0.395 0.000 1.277 76 G CA -0.307 44.949 45.100 0.259 0.000 0.799 76 G HN 0.104 nan 8.290 nan 0.000 0.613 77 F N 1.100 121.194 119.950 0.241 0.000 2.095 77 F HA -0.082 4.443 4.527 -0.002 0.000 0.298 77 F C 2.280 178.204 175.800 0.208 0.000 1.104 77 F CA 2.748 60.898 58.000 0.249 0.000 1.232 77 F CB -0.162 38.924 39.000 0.143 0.000 0.987 77 F HN 0.515 nan 8.300 nan 0.000 0.475 78 D N -0.027 120.370 120.400 -0.005 0.000 2.133 78 D HA -0.268 4.371 4.640 -0.002 0.000 0.195 78 D C 2.097 178.304 176.300 -0.155 0.000 0.997 78 D CA 1.757 55.673 54.000 -0.140 0.000 0.840 78 D CB -0.937 39.872 40.800 0.015 0.000 0.947 78 D HN 0.410 nan 8.370 nan 0.000 0.452 79 F N 0.272 120.081 119.950 -0.234 0.000 2.069 79 F HA -0.287 4.238 4.527 -0.002 0.000 0.298 79 F C 2.018 177.592 175.800 -0.377 0.000 1.113 79 F CA 1.484 59.276 58.000 -0.348 0.000 1.214 79 F CB -0.381 38.301 39.000 -0.530 0.000 0.978 79 F HN -0.042 nan 8.300 nan 0.000 0.474 80 Y N -0.479 119.869 120.300 0.080 0.000 2.314 80 Y HA -0.116 4.433 4.550 -0.002 0.000 0.293 80 Y C 2.136 177.971 175.900 -0.109 0.000 1.129 80 Y CA 1.020 59.133 58.100 0.022 0.000 1.201 80 Y CB -1.020 37.525 38.460 0.141 0.000 0.999 80 Y HN 0.152 nan 8.280 nan 0.000 0.541 81 L N 0.255 121.337 121.223 -0.234 0.000 2.017 81 L HA -0.163 4.176 4.340 -0.002 0.000 0.208 81 L C 2.419 179.183 176.870 -0.176 0.000 1.073 81 L CA 2.018 56.665 54.840 -0.323 0.000 0.745 81 L CB -1.064 40.550 42.059 -0.740 0.000 0.894 81 L HN 0.152 nan 8.230 nan 0.000 0.432 82 A N -1.614 121.077 122.820 -0.215 0.000 1.933 82 A HA -0.293 4.025 4.320 -0.002 0.000 0.218 82 A C 2.297 179.778 177.584 -0.172 0.000 1.175 82 A CA 1.794 53.721 52.037 -0.183 0.000 0.628 82 A CB -1.192 17.684 19.000 -0.207 0.000 0.814 82 A HN 0.633 nan 8.150 nan 0.000 0.444 83 Y N 0.698 120.798 120.300 -0.333 0.000 2.128 83 Y HA -0.152 4.396 4.550 -0.002 0.000 0.284 83 Y C 2.637 178.493 175.900 -0.073 0.000 1.154 83 Y CA 1.541 59.491 58.100 -0.250 0.000 1.149 83 Y CB -0.547 37.730 38.460 -0.303 0.000 0.976 83 Y HN 0.302 nan 8.280 nan 0.000 0.505 84 A N 0.270 123.081 122.820 -0.014 0.000 1.933 84 A HA -0.085 4.233 4.320 -0.002 0.000 0.218 84 A C 2.373 180.009 177.584 0.088 0.000 1.175 84 A CA 1.919 53.986 52.037 0.050 0.000 0.628 84 A CB -1.420 17.669 19.000 0.147 0.000 0.814 84 A HN 0.619 nan 8.150 nan 0.000 0.444 85 A N -0.776 122.042 122.820 -0.003 0.000 1.898 85 A HA 0.015 4.334 4.320 -0.002 0.000 0.214 85 A C 1.873 179.444 177.584 -0.022 0.000 1.183 85 A CA 1.649 53.683 52.037 -0.005 0.000 0.622 85 A CB -0.196 18.783 19.000 -0.035 0.000 0.824 85 A HN 0.547 nan 8.150 nan 0.000 0.444 86 E N -1.688 118.462 120.200 -0.082 0.000 2.391 86 E HA 0.072 4.420 4.350 -0.002 0.000 0.206 86 E C 1.938 178.457 176.600 -0.136 0.000 0.851 86 E CA 0.346 56.692 56.400 -0.090 0.000 1.059 86 E CB 0.314 29.961 29.700 -0.088 0.000 1.065 86 E HN 0.650 nan 8.360 nan 0.000 0.512 87 Q N -0.485 119.161 119.800 -0.256 0.000 2.442 87 Q HA 0.094 4.433 4.340 -0.002 0.000 0.228 87 Q C 0.251 175.959 176.000 -0.487 0.000 0.902 87 Q CA 0.026 55.635 55.803 -0.325 0.000 0.933 87 Q CB 0.308 28.885 28.738 -0.269 0.000 1.071 87 Q HN 0.168 nan 8.270 nan 0.000 0.562 88 H N 1.779 120.296 119.070 -0.922 0.000 2.886 88 H HA 0.009 4.564 4.556 -0.002 0.000 0.329 88 H C -0.783 174.222 175.328 -0.539 0.000 1.044 88 H CA 0.018 55.508 56.048 -0.931 0.000 1.456 88 H CB 0.500 29.558 29.762 -1.174 0.000 1.464 88 H HN -0.105 nan 8.280 nan 0.000 0.573 89 D N 4.408 124.203 120.400 -1.009 0.000 2.402 89 D HA -0.028 4.611 4.640 -0.002 0.000 0.235 89 D C 0.036 175.850 176.300 -0.809 0.000 1.226 89 D CA 0.019 53.624 54.000 -0.657 0.000 0.918 89 D CB -0.259 40.306 40.800 -0.392 0.000 1.043 89 D HN 0.596 nan 8.370 nan 0.000 0.506 90 Y N 1.529 121.624 120.300 -0.342 0.000 2.574 90 Y HA 0.047 4.596 4.550 -0.002 0.000 0.294 90 Y C 2.427 178.251 175.900 -0.126 0.000 1.142 90 Y CA 0.738 58.764 58.100 -0.123 0.000 1.314 90 Y CB 0.169 38.608 38.460 -0.035 0.000 0.991 90 Y HN 0.510 nan 8.280 nan 0.000 0.555 91 G N 0.019 108.801 108.800 -0.030 0.000 2.422 91 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.218 91 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.218 91 G C 1.656 176.517 174.900 -0.066 0.000 1.140 91 G CA 0.741 45.814 45.100 -0.045 0.000 0.775 91 G HN 0.310 nan 8.290 nan 0.000 0.545 92 K N -0.060 120.271 120.400 -0.115 0.000 2.007 92 K HA 0.087 4.405 4.320 -0.002 0.000 0.206 92 K C 0.740 177.314 176.600 -0.043 0.000 1.047 92 K CA 1.199 57.435 56.287 -0.085 0.000 0.937 92 K CB 0.033 32.466 32.500 -0.113 0.000 0.718 92 K HN 0.470 nan 8.250 nan 0.000 0.438 93 K N -0.893 119.494 120.400 -0.021 0.000 2.625 93 K HA 0.301 4.620 4.320 -0.002 0.000 0.284 93 K C -3.304 173.367 176.600 0.118 0.000 0.984 93 K CA -1.833 54.471 56.287 0.027 0.000 0.865 93 K CB 1.658 34.201 32.500 0.071 0.000 1.468 93 K HN -0.312 nan 8.250 nan 0.000 0.407 94 P HA 0.152 nan 4.420 nan 0.000 0.272 94 P C -1.183 176.122 177.300 0.008 0.000 1.230 94 P CA -0.612 62.484 63.100 -0.007 0.000 0.788 94 P CB 0.413 31.926 31.700 -0.311 0.000 0.949 95 L N 2.121 123.275 121.223 -0.114 0.000 2.362 95 L HA 0.584 4.923 4.340 -0.002 0.000 0.275 95 L C -1.516 175.255 176.870 -0.165 0.000 0.998 95 L CA -0.405 54.299 54.840 -0.226 0.000 0.820 95 L CB 0.649 42.348 42.059 -0.601 0.000 1.270 95 L HN 0.108 nan 8.230 nan 0.000 0.415 96 F N 4.966 124.970 119.950 0.090 0.000 2.422 96 F HA 0.571 5.097 4.527 -0.002 0.000 0.333 96 F C -0.227 175.644 175.800 0.118 0.000 1.095 96 F CA -0.447 57.646 58.000 0.155 0.000 1.038 96 F CB 1.735 40.846 39.000 0.185 0.000 1.156 96 F HN 0.381 nan 8.300 nan 0.000 0.483 97 L N 2.648 124.056 121.223 0.310 0.000 2.305 97 L HA 0.516 4.855 4.340 -0.002 0.000 0.284 97 L C -0.251 176.730 176.870 0.186 0.000 1.013 97 L CA -0.258 54.710 54.840 0.213 0.000 0.819 97 L CB 1.272 43.459 42.059 0.213 0.000 1.227 97 L HN 0.610 nan 8.230 nan 0.000 0.417 98 S N 6.324 122.082 115.700 0.096 0.000 2.499 98 S HA 0.530 4.998 4.470 -0.002 0.000 0.279 98 S C -0.436 174.169 174.600 0.009 0.000 1.219 98 S CA -0.663 57.568 58.200 0.052 0.000 1.062 98 S CB 0.693 63.901 63.200 0.013 0.000 0.978 98 S HN 0.730 nan 8.310 nan 0.000 0.489 99 M N 4.759 124.357 119.600 -0.004 0.000 2.321 99 M HA 0.466 4.944 4.480 -0.002 0.000 0.315 99 M C -0.864 175.403 176.300 -0.056 0.000 1.052 99 M CA -0.260 55.023 55.300 -0.028 0.000 0.936 99 M CB 1.790 34.340 32.600 -0.084 0.000 1.639 99 M HN 0.601 nan 8.290 nan 0.000 0.433 100 S N 3.695 119.368 115.700 -0.045 0.000 2.235 100 S HA 0.462 4.930 4.470 -0.002 0.000 0.152 100 S C -0.045 174.529 174.600 -0.045 0.000 1.649 100 S CA -0.477 57.695 58.200 -0.047 0.000 1.277 100 S CB 0.127 63.308 63.200 -0.033 0.000 1.299 100 S HN 1.001 nan 8.310 nan 0.000 0.388 101 G N 1.442 110.200 108.800 -0.071 0.000 2.559 101 G HA2 0.277 4.236 3.960 -0.002 0.000 0.235 101 G HA3 0.277 4.236 3.960 -0.002 0.000 0.235 101 G C 0.707 175.578 174.900 -0.050 0.000 1.266 101 G CA -0.380 44.679 45.100 -0.068 0.000 0.847 101 G HN 0.682 nan 8.290 nan 0.000 0.583 102 L N 0.873 122.074 121.223 -0.036 0.000 2.591 102 L HA 0.185 4.524 4.340 -0.002 0.000 0.228 102 L C 1.207 178.058 176.870 -0.030 0.000 1.133 102 L CA 0.383 55.207 54.840 -0.027 0.000 0.880 102 L CB -0.563 41.487 42.059 -0.016 0.000 1.033 102 L HN 0.626 nan 8.230 nan 0.000 0.450 103 S N -2.557 113.120 115.700 -0.040 0.000 2.596 103 S HA 0.248 4.717 4.470 -0.002 0.000 0.270 103 S C 0.434 175.002 174.600 -0.054 0.000 1.155 103 S CA -0.779 57.398 58.200 -0.039 0.000 0.827 103 S CB 1.592 64.773 63.200 -0.031 0.000 1.130 103 S HN 0.046 nan 8.310 nan 0.000 0.467 104 M N 1.203 120.775 119.600 -0.048 0.000 2.082 104 M HA -0.157 4.322 4.480 -0.002 0.000 0.258 104 M C 2.335 178.595 176.300 -0.065 0.000 1.069 104 M CA 2.095 57.361 55.300 -0.058 0.000 1.102 104 M CB -0.459 32.117 32.600 -0.040 0.000 1.336 104 M HN 0.934 nan 8.290 nan 0.000 0.404 105 R N 0.318 120.788 120.500 -0.050 0.000 2.103 105 R HA -0.211 4.128 4.340 -0.002 0.000 0.242 105 R C 1.696 177.954 176.300 -0.069 0.000 1.142 105 R CA 2.318 58.389 56.100 -0.049 0.000 0.960 105 R CB -0.468 29.812 30.300 -0.033 0.000 0.858 105 R HN 0.588 nan 8.270 nan 0.000 0.439 106 E N -0.013 120.142 120.200 -0.074 0.000 2.047 106 E HA -0.147 4.202 4.350 -0.002 0.000 0.191 106 E C 1.910 178.417 176.600 -0.155 0.000 0.987 106 E CA 1.076 57.417 56.400 -0.097 0.000 0.799 106 E CB -0.119 29.537 29.700 -0.075 0.000 0.752 106 E HN 0.436 nan 8.360 nan 0.000 0.449 107 N N 0.687 119.295 118.700 -0.154 0.000 2.104 107 N HA -0.136 4.603 4.740 -0.002 0.000 0.190 107 N C 2.017 177.397 175.510 -0.217 0.000 1.024 107 N CA 0.854 53.780 53.050 -0.207 0.000 0.853 107 N CB -0.389 37.984 38.487 -0.191 0.000 1.008 107 N HN 0.003 nan 8.380 nan 0.000 0.424 108 V N 2.040 121.862 119.914 -0.153 0.000 2.287 108 V HA -0.186 3.932 4.120 -0.002 0.000 0.248 108 V C 2.275 178.299 176.094 -0.116 0.000 1.053 108 V CA 1.577 63.807 62.300 -0.116 0.000 1.027 108 V CB -0.370 31.410 31.823 -0.071 0.000 0.646 108 V HN 0.226 nan 8.190 nan 0.000 0.447 109 E N -0.428 119.698 120.200 -0.124 0.000 2.077 109 E HA -0.166 4.182 4.350 -0.002 0.000 0.193 109 E C 2.176 178.654 176.600 -0.203 0.000 0.989 109 E CA 1.402 57.733 56.400 -0.115 0.000 0.800 109 E CB -0.333 29.317 29.700 -0.084 0.000 0.746 109 E HN 0.571 nan 8.360 nan 0.000 0.452 110 M N -0.335 119.030 119.600 -0.392 0.000 2.132 110 M HA -0.140 4.338 4.480 -0.002 0.000 0.263 110 M C 2.574 178.569 176.300 -0.508 0.000 1.065 110 M CA 0.955 55.741 55.300 -0.856 0.000 1.122 110 M CB -0.336 31.549 32.600 -1.193 0.000 1.365 110 M HN 0.127 nan 8.290 nan 0.000 0.411 111 C N 0.760 119.879 119.300 -0.301 0.000 2.429 111 C HA -0.127 4.331 4.460 -0.002 0.000 0.277 111 C C 2.639 177.717 174.990 0.146 0.000 1.262 111 C CA 0.896 59.843 59.018 -0.117 0.000 1.733 111 C CB -0.876 26.737 27.740 -0.212 0.000 2.010 111 C HN 0.496 nan 8.230 nan 0.000 0.483 112 K N 0.338 120.773 120.400 0.059 0.000 2.074 112 K HA -0.184 4.135 4.320 -0.002 0.000 0.209 112 K C 2.211 178.894 176.600 0.138 0.000 1.048 112 K CA 1.548 57.891 56.287 0.093 0.000 0.926 112 K CB -0.239 32.285 32.500 0.040 0.000 0.713 112 K HN 0.557 nan 8.250 nan 0.000 0.444 113 R N 0.270 120.862 120.500 0.153 0.000 2.119 113 R HA -0.043 4.296 4.340 -0.002 0.000 0.222 113 R C 2.310 178.815 176.300 0.343 0.000 1.088 113 R CA 0.516 56.767 56.100 0.252 0.000 0.984 113 R CB -0.253 30.268 30.300 0.369 0.000 0.884 113 R HN 0.081 nan 8.270 nan 0.000 0.447 114 L N 1.101 122.584 121.223 0.433 0.000 2.093 114 L HA -0.040 4.298 4.340 -0.002 0.000 0.208 114 L C 2.213 179.324 176.870 0.402 0.000 1.085 114 L CA 1.637 56.757 54.840 0.466 0.000 0.755 114 L CB -0.624 41.709 42.059 0.457 0.000 0.904 114 L HN 0.123 nan 8.230 nan 0.000 0.435 115 A N 0.006 123.080 122.820 0.424 0.000 1.896 115 A HA -0.340 3.979 4.320 -0.002 0.000 0.220 115 A C 2.498 180.223 177.584 0.235 0.000 1.206 115 A CA 2.754 54.965 52.037 0.289 0.000 0.647 115 A CB -1.458 17.623 19.000 0.134 0.000 0.828 115 A HN 0.622 nan 8.150 nan 0.000 0.455 116 A N -1.098 121.820 122.820 0.164 0.000 1.902 116 A HA 0.017 4.336 4.320 -0.002 0.000 0.217 116 A C 2.248 179.872 177.584 0.067 0.000 1.181 116 A CA 1.925 54.025 52.037 0.104 0.000 0.623 116 A CB -0.926 18.121 19.000 0.078 0.000 0.818 116 A HN 0.525 nan 8.150 nan 0.000 0.443 117 V N -0.206 119.753 119.914 0.076 0.000 2.427 117 V HA -0.195 3.924 4.120 -0.002 0.000 0.248 117 V C 3.022 179.099 176.094 -0.028 0.000 1.051 117 V CA 1.722 64.040 62.300 0.030 0.000 1.048 117 V CB -1.286 30.572 31.823 0.058 0.000 0.666 117 V HN 0.610 nan 8.190 nan 0.000 0.456 118 A N 0.096 122.893 122.820 -0.037 0.000 1.883 118 A HA -0.249 4.070 4.320 -0.002 0.000 0.217 118 A C 2.419 179.813 177.584 -0.317 0.000 1.186 118 A CA 2.660 54.560 52.037 -0.228 0.000 0.624 118 A CB -1.121 17.619 19.000 -0.432 0.000 0.822 118 A HN 0.485 nan 8.150 nan 0.000 0.444 119 T N 0.039 114.479 114.554 -0.190 0.000 2.635 119 T HA -0.181 4.167 4.350 -0.002 0.000 0.267 119 T C 1.803 176.466 174.700 -0.062 0.000 1.040 119 T CA 1.940 64.038 62.100 -0.002 0.000 1.156 119 T CB -0.298 68.651 68.868 0.134 0.000 0.863 119 T HN 0.686 nan 8.240 nan 0.000 0.430 120 E N 0.035 120.193 120.200 -0.070 0.000 2.112 120 E HA -0.016 4.333 4.350 -0.002 0.000 0.190 120 E C 2.192 178.687 176.600 -0.175 0.000 0.979 120 E CA 0.636 56.982 56.400 -0.091 0.000 0.814 120 E CB 0.167 29.831 29.700 -0.059 0.000 0.762 120 E HN 0.200 nan 8.360 nan 0.000 0.460 121 K N -1.277 118.975 120.400 -0.247 0.000 2.365 121 K HA 0.173 4.491 4.320 -0.002 0.000 0.195 121 K C 1.207 177.359 176.600 -0.747 0.000 1.079 121 K CA 0.828 56.813 56.287 -0.504 0.000 0.979 121 K CB 1.417 33.676 32.500 -0.401 0.000 0.929 121 K HN 0.236 nan 8.250 nan 0.000 0.523 122 G N 1.759 110.313 108.800 -0.409 0.000 2.157 122 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.239 122 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.239 122 G C 0.170 174.973 174.900 -0.161 0.000 0.982 122 G CA 0.253 45.171 45.100 -0.303 0.000 0.650 122 G HN 0.169 nan 8.290 nan 0.000 0.527 123 V N 1.119 120.995 119.914 -0.063 0.000 2.694 123 V HA 0.409 4.528 4.120 -0.002 0.000 0.306 123 V C 0.733 176.844 176.094 0.028 0.000 1.054 123 V CA 0.531 62.885 62.300 0.090 0.000 1.161 123 V CB 0.559 32.485 31.823 0.171 0.000 0.916 123 V HN 0.303 nan 8.190 nan 0.000 0.490 124 I N 6.929 127.496 120.570 -0.006 0.000 2.378 124 I HA 0.329 4.497 4.170 -0.002 0.000 0.291 124 I C -0.359 175.953 176.117 0.325 0.000 0.992 124 I CA -0.769 60.593 61.300 0.105 0.000 1.154 124 I CB 1.657 39.587 38.000 -0.117 0.000 1.315 124 I HN 0.530 nan 8.210 nan 0.000 0.448 125 L N 6.759 128.206 121.223 0.374 0.000 2.360 125 L HA 0.242 4.581 4.340 -0.002 0.000 0.276 125 L C 0.107 177.222 176.870 0.409 0.000 1.121 125 L CA 0.521 55.526 54.840 0.275 0.000 0.845 125 L CB 0.432 42.465 42.059 -0.044 0.000 1.143 125 L HN 0.616 nan 8.230 nan 0.000 0.452 126 E N 4.880 125.297 120.200 0.362 0.000 2.073 126 E HA 0.247 4.596 4.350 -0.002 0.000 0.269 126 E C -1.358 175.280 176.600 0.063 0.000 0.917 126 E CA -0.893 55.661 56.400 0.256 0.000 0.757 126 E CB 1.032 30.937 29.700 0.342 0.000 1.111 126 E HN 0.655 nan 8.360 nan 0.000 0.410 127 L N 5.624 126.840 121.223 -0.012 0.000 2.278 127 L HA 0.252 4.591 4.340 -0.002 0.000 0.287 127 L C -0.343 176.491 176.870 -0.059 0.000 1.072 127 L CA -0.224 54.572 54.840 -0.074 0.000 0.819 127 L CB 0.630 42.615 42.059 -0.123 0.000 1.176 127 L HN 0.424 nan 8.230 nan 0.000 0.435 128 N N 5.538 124.205 118.700 -0.054 0.000 2.416 128 N HA 0.160 4.899 4.740 -0.002 0.000 0.265 128 N C -0.603 174.875 175.510 -0.053 0.000 1.195 128 N CA 0.180 53.203 53.050 -0.045 0.000 0.943 128 N CB 0.129 38.595 38.487 -0.036 0.000 1.115 128 N HN 0.649 nan 8.380 nan 0.000 0.481 144 F N 1.130 121.140 119.950 0.100 0.000 2.293 144 F HA -0.024 4.502 4.527 -0.002 0.000 0.300 144 F C 2.088 177.927 175.800 0.065 0.000 1.086 144 F CA 0.703 58.752 58.000 0.081 0.000 1.375 144 F CB -0.020 39.010 39.000 0.051 0.000 1.045 144 F HN 0.357 nan 8.300 nan 0.000 0.516 145 D N 0.030 120.553 120.400 0.205 0.000 2.097 145 D HA -0.115 4.524 4.640 -0.002 0.000 0.197 145 D C 2.420 178.780 176.300 0.100 0.000 0.984 145 D CA 1.424 55.504 54.000 0.134 0.000 0.826 145 D CB -0.402 40.455 40.800 0.094 0.000 0.973 145 D HN 0.243 nan 8.370 nan 0.000 0.460 146 A N 1.317 124.180 122.820 0.071 0.000 1.940 146 A HA -0.186 4.133 4.320 -0.002 0.000 0.219 146 A C 2.193 179.804 177.584 0.046 0.000 1.176 146 A CA 1.549 53.611 52.037 0.041 0.000 0.631 146 A CB -0.612 18.398 19.000 0.016 0.000 0.814 146 A HN 0.217 nan 8.150 nan 0.000 0.446 147 M N -0.822 118.829 119.600 0.085 0.000 2.067 147 M HA -0.175 4.304 4.480 -0.002 0.000 0.260 147 M C 2.366 178.709 176.300 0.071 0.000 1.069 147 M CA 2.213 57.570 55.300 0.095 0.000 1.117 147 M CB -0.217 32.509 32.600 0.210 0.000 1.334 147 M HN 0.474 nan 8.290 nan 0.000 0.407 148 R N -0.053 120.531 120.500 0.140 0.000 2.091 148 R HA -0.251 4.088 4.340 -0.002 0.000 0.238 148 R C 2.268 178.631 176.300 0.105 0.000 1.136 148 R CA 2.360 58.562 56.100 0.169 0.000 0.959 148 R CB -0.506 29.925 30.300 0.218 0.000 0.856 148 R HN 0.632 nan 8.270 nan 0.000 0.437 149 Q N -0.139 119.706 119.800 0.075 0.000 2.050 149 Q HA -0.220 4.119 4.340 -0.002 0.000 0.202 149 Q C 2.306 178.303 176.000 -0.005 0.000 0.980 149 Q CA 1.954 57.785 55.803 0.047 0.000 0.840 149 Q CB -0.309 28.451 28.738 0.037 0.000 0.898 149 Q HN 0.523 nan 8.270 nan 0.000 0.424 150 C N 0.169 119.448 119.300 -0.035 0.000 2.413 150 C HA -0.117 4.341 4.460 -0.002 0.000 0.276 150 C C 2.557 177.460 174.990 -0.145 0.000 1.236 150 C CA 0.851 59.821 59.018 -0.080 0.000 1.735 150 C CB -1.141 26.555 27.740 -0.074 0.000 2.031 150 C HN 0.643 nan 8.230 nan 0.000 0.474 151 L N 0.245 121.326 121.223 -0.236 0.000 2.093 151 L HA -0.106 4.233 4.340 -0.002 0.000 0.208 151 L C 2.783 179.389 176.870 -0.439 0.000 1.085 151 L CA 2.032 56.586 54.840 -0.476 0.000 0.755 151 L CB -0.962 40.479 42.059 -1.030 0.000 0.904 151 L HN 0.395 nan 8.230 nan 0.000 0.435 152 T N -0.019 114.425 114.554 -0.184 0.000 2.652 152 T HA -0.219 4.130 4.350 -0.002 0.000 0.267 152 T C 2.018 176.773 174.700 0.092 0.000 1.039 152 T CA 1.440 63.654 62.100 0.190 0.000 1.153 152 T CB -0.323 68.693 68.868 0.247 0.000 0.863 152 T HN 0.452 nan 8.240 nan 0.000 0.428 153 A N 1.029 123.857 122.820 0.013 0.000 1.865 153 A HA -0.080 4.239 4.320 -0.002 0.000 0.217 153 A C 2.634 180.199 177.584 -0.032 0.000 1.191 153 A CA 1.675 53.708 52.037 -0.007 0.000 0.623 153 A CB -1.163 17.816 19.000 -0.034 0.000 0.826 153 A HN 0.342 nan 8.150 nan 0.000 0.444 154 V N -0.004 119.848 119.914 -0.104 0.000 2.295 154 V HA -0.231 3.888 4.120 -0.002 0.000 0.246 154 V C 2.795 178.860 176.094 -0.048 0.000 1.049 154 V CA 2.370 64.555 62.300 -0.191 0.000 1.024 154 V CB -0.869 30.678 31.823 -0.460 0.000 0.648 154 V HN 0.569 nan 8.190 nan 0.000 0.447 155 S N -0.581 115.170 115.700 0.086 0.000 2.383 155 S HA -0.244 4.225 4.470 -0.002 0.000 0.229 155 S C 1.996 176.711 174.600 0.191 0.000 1.030 155 S CA 1.665 60.032 58.200 0.278 0.000 1.002 155 S CB -0.277 63.176 63.200 0.422 0.000 0.829 155 S HN 0.650 nan 8.310 nan 0.000 0.467 156 E N 1.022 121.301 120.200 0.132 0.000 2.072 156 E HA -0.106 4.243 4.350 -0.002 0.000 0.191 156 E C 1.984 178.624 176.600 0.066 0.000 0.985 156 E CA 1.448 57.904 56.400 0.093 0.000 0.801 156 E CB -0.072 29.672 29.700 0.072 0.000 0.750 156 E HN 0.466 nan 8.360 nan 0.000 0.452 157 V N -2.116 117.835 119.914 0.062 0.000 3.471 157 V HA 0.192 4.310 4.120 -0.002 0.000 0.258 157 V C 0.295 176.447 176.094 0.097 0.000 1.192 157 V CA 0.069 62.402 62.300 0.055 0.000 1.116 157 V CB -0.414 31.427 31.823 0.031 0.000 0.792 157 V HN 0.169 nan 8.190 nan 0.000 0.459 158 Y N 4.164 124.441 120.300 -0.038 0.000 2.369 158 Y HA 0.665 5.213 4.550 -0.002 0.000 0.337 158 Y C -2.440 173.467 175.900 0.010 0.000 0.961 158 Y CA -3.032 55.053 58.100 -0.026 0.000 1.186 158 Y CB 2.196 40.585 38.460 -0.119 0.000 1.139 158 Y HN 0.107 nan 8.280 nan 0.000 0.494 159 P HA 0.146 nan 4.420 nan 0.000 0.236 159 P C -1.048 175.793 177.300 -0.765 0.000 1.709 159 P CA 0.707 63.525 63.100 -0.471 0.000 0.942 159 P CB 0.016 31.434 31.700 -0.469 0.000 1.615 160 H N -1.342 117.538 119.070 -0.317 0.000 3.008 160 H HA 0.250 4.805 4.556 -0.002 0.000 0.354 160 H C 0.232 175.699 175.328 0.231 0.000 1.252 160 H CA -0.545 55.426 56.048 -0.128 0.000 1.117 160 H CB 1.908 31.491 29.762 -0.297 0.000 1.857 160 H HN -0.013 nan 8.280 nan 0.000 0.547 161 S N 1.069 116.989 115.700 0.366 0.000 2.579 161 S HA 0.479 4.947 4.470 -0.002 0.000 0.275 161 S C -0.171 174.741 174.600 0.521 0.000 1.345 161 S CA -0.309 58.081 58.200 0.316 0.000 1.031 161 S CB -0.006 63.310 63.200 0.194 0.000 0.892 161 S HN 0.493 nan 8.310 nan 0.000 0.529 162 F N -1.737 118.321 119.950 0.181 0.000 2.789 162 F HA 0.910 5.436 4.527 -0.002 0.000 0.319 162 F C -0.094 175.492 175.800 -0.356 0.000 1.168 162 F CA -0.982 57.066 58.000 0.080 0.000 0.934 162 F CB 0.908 39.942 39.000 0.057 0.000 1.375 162 F HN 0.859 nan 8.300 nan 0.000 0.480 163 G N -0.284 108.067 108.800 -0.748 0.000 2.630 163 G HA2 0.686 4.645 3.960 -0.002 0.000 0.296 163 G HA3 0.686 4.645 3.960 -0.002 0.000 0.296 163 G C -1.796 172.643 174.900 -0.770 0.000 1.285 163 G CA -0.715 43.269 45.100 -1.859 0.000 0.958 163 G HN 1.426 nan 8.290 nan 0.000 0.479 164 V N -1.850 117.663 119.914 -0.669 0.000 2.588 164 V HA 0.791 4.910 4.120 -0.002 0.000 0.304 164 V C -0.668 175.288 176.094 -0.230 0.000 1.042 164 V CA -1.462 60.666 62.300 -0.288 0.000 0.877 164 V CB 1.580 33.278 31.823 -0.207 0.000 0.996 164 V HN 0.698 nan 8.190 nan 0.000 0.425 165 K N 5.481 125.808 120.400 -0.122 0.000 2.262 165 K HA 0.624 4.942 4.320 -0.002 0.000 0.282 165 K C -0.474 176.076 176.600 -0.084 0.000 1.066 165 K CA -0.347 55.896 56.287 -0.075 0.000 0.901 165 K CB 0.928 33.413 32.500 -0.026 0.000 1.089 165 K HN 0.786 nan 8.250 nan 0.000 0.476 166 M N 6.332 125.868 119.600 -0.106 0.000 2.423 166 M HA 0.410 4.889 4.480 -0.002 0.000 0.335 166 M C -2.215 174.011 176.300 -0.123 0.000 1.177 166 M CA -2.729 52.504 55.300 -0.112 0.000 1.038 166 M CB 1.139 33.629 32.600 -0.182 0.000 1.641 166 M HN 0.502 nan 8.290 nan 0.000 0.455 167 P HA 0.306 nan 4.420 nan 0.000 0.276 167 P C -2.743 174.310 177.300 -0.412 0.000 1.244 167 P CA -1.275 61.678 63.100 -0.246 0.000 0.801 167 P CB -0.471 31.060 31.700 -0.282 0.000 1.006 168 P HA 0.158 nan 4.420 nan 0.000 0.275 168 P C -0.984 175.809 177.300 -0.846 0.000 1.227 168 P CA 0.381 63.212 63.100 -0.448 0.000 0.781 168 P CB 0.301 31.773 31.700 -0.379 0.000 0.906 169 Y N 0.638 120.751 120.300 -0.311 0.000 2.567 169 Y HA 0.438 4.987 4.550 -0.002 0.000 0.333 169 Y C 0.941 176.332 175.900 -0.848 0.000 1.106 169 Y CA -0.493 57.359 58.100 -0.413 0.000 1.157 169 Y CB 1.267 39.715 38.460 -0.019 0.000 1.277 169 Y HN 0.214 nan 8.280 nan 0.000 0.490 170 F N -0.404 119.485 119.950 -0.101 0.000 2.825 170 F HA 0.228 4.753 4.527 -0.002 0.000 0.322 170 F C -0.909 174.799 175.800 -0.154 0.000 1.127 170 F CA -0.609 57.337 58.000 -0.088 0.000 1.164 170 F CB 0.669 39.642 39.000 -0.046 0.000 1.101 170 F HN 0.461 nan 8.300 nan 0.000 0.529 171 D N -2.763 117.487 120.400 -0.251 0.000 2.622 171 D HA 0.215 4.854 4.640 -0.002 0.000 0.255 171 D C 0.143 176.308 176.300 -0.224 0.000 1.246 171 D CA -0.696 53.249 54.000 -0.091 0.000 0.795 171 D CB 0.187 41.043 40.800 0.094 0.000 1.369 171 D HN -0.257 nan 8.370 nan 0.000 0.425 172 F N 0.493 120.342 119.950 -0.169 0.000 2.234 172 F HA 0.146 4.671 4.527 -0.002 0.000 0.299 172 F C 2.617 178.393 175.800 -0.039 0.000 1.087 172 F CA 1.122 59.124 58.000 0.004 0.000 1.340 172 F CB -0.995 38.060 39.000 0.091 0.000 1.031 172 F HN 0.628 nan 8.300 nan 0.000 0.500 173 A N -0.464 122.443 122.820 0.146 0.000 1.908 173 A HA -0.246 4.072 4.320 -0.002 0.000 0.218 173 A C 1.919 179.444 177.584 -0.098 0.000 1.181 173 A CA 2.121 54.170 52.037 0.019 0.000 0.627 173 A CB -1.095 17.916 19.000 0.019 0.000 0.818 173 A HN 0.432 nan 8.150 nan 0.000 0.445 174 H N -1.873 117.151 119.070 -0.077 0.000 2.363 174 H HA 0.013 4.568 4.556 -0.002 0.000 0.301 174 H C 1.740 176.895 175.328 -0.289 0.000 1.074 174 H CA 1.766 57.753 56.048 -0.101 0.000 1.354 174 H CB -0.279 29.497 29.762 0.024 0.000 1.397 174 H HN 0.488 nan 8.280 nan 0.000 0.516 175 F N 1.122 120.990 119.950 -0.137 0.000 2.095 175 F HA -0.210 4.316 4.527 -0.002 0.000 0.298 175 F C 2.074 177.594 175.800 -0.467 0.000 1.104 175 F CA 1.190 58.914 58.000 -0.460 0.000 1.232 175 F CB -0.675 38.000 39.000 -0.541 0.000 0.987 175 F HN 0.200 nan 8.300 nan 0.000 0.475 176 D N -0.098 120.226 120.400 -0.127 0.000 2.097 176 D HA -0.106 4.532 4.640 -0.002 0.000 0.197 176 D C 2.392 178.540 176.300 -0.253 0.000 0.984 176 D CA 1.488 55.385 54.000 -0.171 0.000 0.826 176 D CB -0.654 40.082 40.800 -0.107 0.000 0.973 176 D HN 0.215 nan 8.370 nan 0.000 0.460 177 A N 1.116 123.702 122.820 -0.389 0.000 1.902 177 A HA -0.051 4.267 4.320 -0.002 0.000 0.217 177 A C 2.312 179.425 177.584 -0.785 0.000 1.181 177 A CA 2.306 53.939 52.037 -0.673 0.000 0.623 177 A CB -0.703 17.679 19.000 -1.029 0.000 0.818 177 A HN 0.240 nan 8.150 nan 0.000 0.443 178 A N -0.214 122.205 122.820 -0.667 0.000 1.873 178 A HA 0.208 4.526 4.320 -0.002 0.000 0.215 178 A C 2.518 180.159 177.584 0.095 0.000 1.186 178 A CA 2.006 53.939 52.037 -0.173 0.000 0.616 178 A CB -1.048 18.065 19.000 0.188 0.000 0.823 178 A HN 1.052 nan 8.150 nan 0.000 0.442 179 A N -0.200 122.678 122.820 0.096 0.000 1.902 179 A HA -0.202 4.116 4.320 -0.002 0.000 0.217 179 A C 2.025 179.613 177.584 0.007 0.000 1.181 179 A CA 1.899 53.999 52.037 0.104 0.000 0.623 179 A CB -0.595 18.365 19.000 -0.067 0.000 0.818 179 A HN 0.702 nan 8.150 nan 0.000 0.443 180 E N -0.072 120.079 120.200 -0.082 0.000 2.038 180 E HA -0.214 4.135 4.350 -0.002 0.000 0.195 180 E C 1.873 178.448 176.600 -0.041 0.000 1.000 180 E CA 1.630 57.978 56.400 -0.087 0.000 0.803 180 E CB -0.284 29.334 29.700 -0.137 0.000 0.750 180 E HN 0.655 nan 8.360 nan 0.000 0.448 181 I N 0.869 121.425 120.570 -0.023 0.000 2.127 181 I HA -0.316 3.852 4.170 -0.002 0.000 0.241 181 I C 2.542 178.808 176.117 0.249 0.000 1.075 181 I CA 1.060 62.428 61.300 0.113 0.000 1.334 181 I CB -0.299 37.782 38.000 0.136 0.000 1.040 181 I HN 0.213 nan 8.210 nan 0.000 0.405 182 L N 0.481 121.816 121.223 0.187 0.000 2.042 182 L HA -0.242 4.097 4.340 -0.002 0.000 0.210 182 L C 2.146 179.106 176.870 0.150 0.000 1.076 182 L CA 1.258 56.210 54.840 0.186 0.000 0.749 182 L CB -0.829 41.286 42.059 0.092 0.000 0.893 182 L HN 0.343 nan 8.230 nan 0.000 0.432 183 N N 0.172 118.909 118.700 0.063 0.000 2.443 183 N HA -0.160 4.578 4.740 -0.002 0.000 0.184 183 N C 1.485 176.958 175.510 -0.062 0.000 1.037 183 N CA 0.897 53.945 53.050 -0.004 0.000 0.896 183 N CB -0.101 38.367 38.487 -0.031 0.000 0.959 183 N HN 0.479 nan 8.380 nan 0.000 0.442 184 E N -0.863 119.268 120.200 -0.115 0.000 2.482 184 E HA 0.012 4.360 4.350 -0.002 0.000 0.196 184 E C -0.515 175.721 176.600 -0.606 0.000 1.047 184 E CA 0.318 56.486 56.400 -0.386 0.000 0.869 184 E CB 0.095 29.473 29.700 -0.537 0.000 0.836 184 E HN 0.243 nan 8.360 nan 0.000 0.520 185 F N 0.740 120.667 119.950 -0.039 0.000 2.434 185 F HA 0.239 4.765 4.527 -0.002 0.000 0.367 185 F C -1.700 174.045 175.800 -0.090 0.000 1.093 185 F CA -2.457 55.516 58.000 -0.045 0.000 1.085 185 F CB 1.530 40.508 39.000 -0.036 0.000 1.322 185 F HN -0.118 nan 8.300 nan 0.000 0.452 186 P HA -0.150 nan 4.420 nan 0.000 0.222 186 P C 1.044 178.335 177.300 -0.016 0.000 1.147 186 P CA 1.258 64.359 63.100 0.001 0.000 0.790 186 P CB 0.308 32.007 31.700 -0.002 0.000 0.780 187 K N -0.335 120.068 120.400 0.005 0.000 2.217 187 K HA 0.029 4.347 4.320 -0.002 0.000 0.202 187 K C 0.519 176.851 176.600 -0.447 0.000 1.051 187 K CA 0.407 56.657 56.287 -0.063 0.000 0.952 187 K CB -0.189 32.414 32.500 0.171 0.000 0.736 187 K HN 0.016 nan 8.250 nan 0.000 0.453 188 V N 2.987 122.565 119.914 -0.560 0.000 2.390 188 V HA -0.020 4.098 4.120 -0.002 0.000 0.260 188 V C 0.906 176.782 176.094 -0.363 0.000 1.043 188 V CA 0.569 62.429 62.300 -0.734 0.000 1.047 188 V CB 0.579 32.081 31.823 -0.535 0.000 1.066 188 V HN 0.279 nan 8.190 nan 0.000 0.481 189 Q N 3.731 123.351 119.800 -0.299 0.000 2.352 189 Q HA 0.260 4.598 4.340 -0.002 0.000 0.212 189 Q C 0.050 176.070 176.000 0.033 0.000 0.888 189 Q CA 0.334 56.101 55.803 -0.061 0.000 0.934 189 Q CB 0.907 29.682 28.738 0.062 0.000 1.093 189 Q HN 0.831 nan 8.270 nan 0.000 0.523 190 F N -1.420 118.382 119.950 -0.246 0.000 2.599 190 F HA 0.693 5.219 4.527 -0.002 0.000 0.311 190 F C -1.195 174.375 175.800 -0.383 0.000 1.076 190 F CA -1.566 56.205 58.000 -0.381 0.000 0.937 190 F CB 1.242 39.753 39.000 -0.814 0.000 1.282 190 F HN -0.293 nan 8.300 nan 0.000 0.460 191 I N 2.023 122.474 120.570 -0.198 0.000 2.447 191 I HA 0.346 4.515 4.170 -0.002 0.000 0.287 191 I C -0.849 175.199 176.117 -0.115 0.000 1.023 191 I CA -0.684 60.467 61.300 -0.249 0.000 1.083 191 I CB 2.376 40.224 38.000 -0.255 0.000 1.245 191 I HN 0.671 nan 8.210 nan 0.000 0.434 192 T N 4.869 119.362 114.554 -0.102 0.000 2.733 192 T HA 0.319 4.667 4.350 -0.002 0.000 0.294 192 T C -0.515 174.165 174.700 -0.034 0.000 0.956 192 T CA -0.260 61.858 62.100 0.029 0.000 0.987 192 T CB 0.264 69.189 68.868 0.095 0.000 0.920 192 T HN 0.525 nan 8.240 nan 0.000 0.470 193 C N 5.932 125.232 119.300 -0.001 0.000 2.293 193 C HA 0.774 5.233 4.460 -0.002 0.000 0.323 193 C C 0.248 175.257 174.990 0.031 0.000 1.240 193 C CA -1.093 57.916 59.018 -0.015 0.000 1.497 193 C CB -1.582 26.157 27.740 -0.001 0.000 2.171 193 C HN 0.937 nan 8.230 nan 0.000 0.465 194 I N 0.517 121.114 120.570 0.044 0.000 3.095 194 I HA 0.608 4.777 4.170 -0.002 0.000 0.310 194 I C -0.546 175.586 176.117 0.024 0.000 1.196 194 I CA -0.574 60.732 61.300 0.011 0.000 0.985 194 I CB 1.213 39.214 38.000 0.002 0.000 1.250 194 I HN 0.368 nan 8.210 nan 0.000 0.446 195 N N 1.264 119.961 118.700 -0.005 0.000 2.322 195 N HA 0.252 4.991 4.740 -0.002 0.000 0.270 195 N C -0.218 175.310 175.510 0.030 0.000 1.286 195 N CA -0.066 52.989 53.050 0.010 0.000 0.948 195 N CB 1.007 39.485 38.487 -0.015 0.000 1.164 195 N HN 0.767 nan 8.380 nan 0.000 0.551 196 S N 0.277 116.004 115.700 0.044 0.000 2.566 196 S HA 0.087 4.556 4.470 -0.002 0.000 0.280 196 S C 0.594 175.239 174.600 0.074 0.000 1.343 196 S CA -0.228 58.011 58.200 0.066 0.000 1.036 196 S CB 0.107 63.342 63.200 0.059 0.000 0.866 196 S HN 0.328 nan 8.310 nan 0.000 0.526 197 I N 2.461 123.095 120.570 0.106 0.000 2.505 197 I HA 0.113 4.282 4.170 -0.002 0.000 0.287 197 I C 1.311 177.475 176.117 0.078 0.000 1.104 197 I CA -0.146 61.242 61.300 0.146 0.000 1.387 197 I CB -0.218 37.884 38.000 0.171 0.000 1.404 197 I HN 0.677 nan 8.210 nan 0.000 0.528 198 G N 4.998 113.845 108.800 0.079 0.000 2.441 198 G HA2 0.010 3.968 3.960 -0.002 0.000 0.243 198 G HA3 0.010 3.968 3.960 -0.002 0.000 0.243 198 G C 0.499 175.423 174.900 0.041 0.000 1.281 198 G CA -0.273 44.854 45.100 0.045 0.000 0.854 198 G HN 0.858 nan 8.290 nan 0.000 0.560 199 N N -0.229 118.509 118.700 0.064 0.000 2.725 199 N HA -0.144 4.594 4.740 -0.002 0.000 0.251 199 N C 0.943 176.539 175.510 0.143 0.000 1.031 199 N CA 1.071 54.211 53.050 0.150 0.000 0.720 199 N CB -0.971 37.596 38.487 0.134 0.000 0.930 199 N HN 0.947 nan 8.380 nan 0.000 0.543 200 G N -0.228 108.575 108.800 0.005 0.000 2.634 200 G HA2 0.464 4.423 3.960 -0.002 0.000 0.255 200 G HA3 0.464 4.423 3.960 -0.002 0.000 0.255 200 G C -0.041 174.729 174.900 -0.216 0.000 1.205 200 G CA -0.380 44.652 45.100 -0.114 0.000 0.884 200 G HN 0.262 nan 8.290 nan 0.000 0.549 201 L N 0.851 121.871 121.223 -0.339 0.000 2.446 201 L HA 0.506 4.845 4.340 -0.002 0.000 0.268 201 L C -0.604 176.073 176.870 -0.322 0.000 0.975 201 L CA -0.527 54.013 54.840 -0.500 0.000 0.848 201 L CB 2.042 43.594 42.059 -0.844 0.000 1.225 201 L HN 0.279 nan 8.230 nan 0.000 0.410 202 V N 6.507 126.268 119.914 -0.255 0.000 2.432 202 V HA 0.468 4.586 4.120 -0.002 0.000 0.275 202 V C 0.201 176.207 176.094 -0.147 0.000 1.043 202 V CA -0.171 62.025 62.300 -0.172 0.000 0.925 202 V CB 1.371 33.115 31.823 -0.131 0.000 0.985 202 V HN 0.589 nan 8.190 nan 0.000 0.466 203 I N 3.940 124.443 120.570 -0.113 0.000 2.433 203 I HA 0.370 4.538 4.170 -0.002 0.000 0.292 203 I C -0.465 175.619 176.117 -0.055 0.000 1.001 203 I CA -0.562 60.685 61.300 -0.088 0.000 1.119 203 I CB 1.990 39.937 38.000 -0.087 0.000 1.289 203 I HN 0.492 nan 8.210 nan 0.000 0.438 204 D N 5.108 125.481 120.400 -0.045 0.000 2.313 204 D HA 0.304 4.942 4.640 -0.002 0.000 0.239 204 D C 0.807 177.092 176.300 -0.025 0.000 1.142 204 D CA -0.166 53.816 54.000 -0.030 0.000 0.847 204 D CB 1.983 42.766 40.800 -0.027 0.000 1.082 204 D HN 0.667 nan 8.370 nan 0.000 0.480 205 A N 4.861 127.668 122.820 -0.021 0.000 1.972 205 A HA -0.166 4.152 4.320 -0.002 0.000 0.219 205 A C 1.893 179.468 177.584 -0.015 0.000 1.169 205 A CA 1.042 53.068 52.037 -0.017 0.000 0.635 205 A CB -0.206 18.786 19.000 -0.014 0.000 0.810 205 A HN 0.605 nan 8.150 nan 0.000 0.446 206 E N -0.367 119.825 120.200 -0.013 0.000 2.028 206 E HA -0.134 4.215 4.350 -0.002 0.000 0.191 206 E C 2.297 178.891 176.600 -0.011 0.000 0.988 206 E CA 1.999 58.392 56.400 -0.011 0.000 0.799 206 E CB -0.658 29.036 29.700 -0.009 0.000 0.755 206 E HN 0.782 nan 8.360 nan 0.000 0.447 207 T N -1.875 112.671 114.554 -0.013 0.000 3.100 207 T HA 0.043 4.391 4.350 -0.002 0.000 0.253 207 T C 0.391 175.082 174.700 -0.014 0.000 1.118 207 T CA 0.395 62.488 62.100 -0.012 0.000 1.058 207 T CB -0.130 68.731 68.868 -0.012 0.000 0.953 207 T HN 0.175 nan 8.240 nan 0.000 0.515 208 E N 1.155 121.345 120.200 -0.017 0.000 2.440 208 E HA -0.188 4.161 4.350 -0.002 0.000 0.246 208 E C -0.090 176.497 176.600 -0.022 0.000 1.165 208 E CA 0.486 56.874 56.400 -0.019 0.000 0.726 208 E CB -2.058 27.634 29.700 -0.014 0.000 1.271 208 E HN 0.851 nan 8.360 nan 0.000 0.397 209 S N -1.705 113.979 115.700 -0.027 0.000 2.627 209 S HA 0.727 5.195 4.470 -0.002 0.000 0.283 209 S C 0.308 174.881 174.600 -0.045 0.000 1.127 209 S CA -0.603 57.579 58.200 -0.029 0.000 0.863 209 S CB 2.045 65.233 63.200 -0.020 0.000 1.121 209 S HN 0.543 nan 8.310 nan 0.000 0.479 210 V N 0.209 120.092 119.914 -0.052 0.000 3.503 210 V HA 0.560 4.679 4.120 -0.002 0.000 0.300 210 V C 1.247 177.309 176.094 -0.053 0.000 1.099 210 V CA 0.426 62.682 62.300 -0.073 0.000 1.117 210 V CB 0.645 32.418 31.823 -0.083 0.000 1.122 210 V HN 1.638 nan 8.190 nan 0.000 0.476 211 V N -0.338 119.539 119.914 -0.061 0.000 3.502 211 V HA 0.461 4.580 4.120 -0.002 0.000 0.288 211 V C 0.563 176.634 176.094 -0.037 0.000 1.461 211 V CA 0.639 62.911 62.300 -0.048 0.000 1.029 211 V CB -0.715 31.073 31.823 -0.059 0.000 0.843 211 V HN 0.938 nan 8.190 nan 0.000 0.438 212 I N -2.511 118.039 120.570 -0.034 0.000 2.785 212 I HA 0.597 4.766 4.170 -0.002 0.000 0.302 212 I C 0.878 176.999 176.117 0.008 0.000 1.069 212 I CA -0.882 60.413 61.300 -0.009 0.000 1.045 212 I CB 2.356 40.351 38.000 -0.007 0.000 1.236 212 I HN -0.048 nan 8.210 nan 0.000 0.429 213 K N 2.459 122.871 120.400 0.020 0.000 2.067 213 K HA 0.285 4.604 4.320 -0.002 0.000 0.203 213 K C -1.551 175.071 176.600 0.036 0.000 1.048 213 K CA 0.238 56.540 56.287 0.025 0.000 0.954 213 K CB -0.775 31.739 32.500 0.023 0.000 0.737 213 K HN 0.546 nan 8.250 nan 0.000 0.444 214 P HA -0.020 nan 4.420 nan 0.000 0.269 214 P C -1.113 176.229 177.300 0.069 0.000 1.215 214 P CA 0.400 63.527 63.100 0.045 0.000 0.780 214 P CB 0.586 32.312 31.700 0.043 0.000 0.898 215 K N 1.284 121.721 120.400 0.062 0.000 3.071 215 K HA -0.289 4.029 4.320 -0.002 0.000 0.265 215 K C -0.301 176.411 176.600 0.188 0.000 1.060 215 K CA 0.563 56.898 56.287 0.079 0.000 0.767 215 K CB -1.347 31.197 32.500 0.074 0.000 1.241 215 K HN 0.467 nan 8.250 nan 0.000 0.486 216 Q N -2.934 116.958 119.800 0.152 0.000 2.480 216 Q HA -0.264 4.075 4.340 -0.002 0.000 0.265 216 Q C 0.772 176.898 176.000 0.210 0.000 1.072 216 Q CA 2.065 57.987 55.803 0.198 0.000 1.018 216 Q CB -1.906 26.980 28.738 0.247 0.000 1.433 216 Q HN 1.015 nan 8.270 nan 0.000 0.513 217 G N -2.846 106.034 108.800 0.135 0.000 2.194 217 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.236 217 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.236 217 G C -0.106 174.756 174.900 -0.062 0.000 0.987 217 G CA -0.201 44.896 45.100 -0.004 0.000 0.635 217 G HN 0.290 nan 8.290 nan 0.000 0.520 218 F N 1.543 121.474 119.950 -0.033 0.000 2.456 218 F HA 0.574 5.100 4.527 -0.002 0.000 0.358 218 F C 1.129 176.908 175.800 -0.035 0.000 1.095 218 F CA 0.795 58.771 58.000 -0.040 0.000 1.216 218 F CB 1.594 40.572 39.000 -0.037 0.000 1.125 218 F HN 0.383 nan 8.300 nan 0.000 0.549 219 G N 0.908 109.770 108.800 0.104 0.000 2.623 219 G HA2 0.497 4.456 3.960 -0.002 0.000 0.290 219 G HA3 0.497 4.456 3.960 -0.002 0.000 0.290 219 G C -0.925 173.992 174.900 0.027 0.000 1.437 219 G CA -0.604 44.531 45.100 0.058 0.000 0.798 219 G HN 0.830 nan 8.290 nan 0.000 0.488 220 G N -0.658 108.162 108.800 0.033 0.000 2.406 220 G HA2 0.494 4.453 3.960 -0.002 0.000 0.251 220 G HA3 0.494 4.453 3.960 -0.002 0.000 0.251 220 G C 0.037 174.947 174.900 0.017 0.000 1.271 220 G CA -0.260 44.859 45.100 0.031 0.000 0.859 220 G HN 0.584 nan 8.290 nan 0.000 0.540 221 L N 1.922 123.149 121.223 0.006 0.000 2.312 221 L HA 0.678 5.017 4.340 -0.002 0.000 0.281 221 L C 0.958 177.889 176.870 0.100 0.000 1.070 221 L CA -0.457 54.385 54.840 0.003 0.000 0.805 221 L CB 1.572 43.568 42.059 -0.107 0.000 1.174 221 L HN 0.645 nan 8.230 nan 0.000 0.434 222 G N 0.203 109.099 108.800 0.160 0.000 2.730 222 G HA2 0.725 4.684 3.960 -0.002 0.000 0.289 222 G HA3 0.725 4.684 3.960 -0.002 0.000 0.289 222 G C -0.299 174.763 174.900 0.271 0.000 1.341 222 G CA -0.201 45.012 45.100 0.190 0.000 0.932 222 G HN 0.960 nan 8.290 nan 0.000 0.481 223 G N -0.360 108.587 108.800 0.245 0.000 2.499 223 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.232 223 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.232 223 G C 1.052 176.183 174.900 0.384 0.000 1.251 223 G CA 0.455 45.775 45.100 0.366 0.000 0.917 223 G HN 0.815 nan 8.290 nan 0.000 0.580 224 R N -0.879 119.793 120.500 0.288 0.000 2.127 224 R HA -0.078 4.261 4.340 -0.002 0.000 0.238 224 R C 2.373 178.704 176.300 0.051 0.000 1.134 224 R CA 2.094 58.225 56.100 0.052 0.000 0.975 224 R CB -0.399 29.766 30.300 -0.226 0.000 0.865 224 R HN 0.555 nan 8.270 nan 0.000 0.447 225 Y N 0.246 120.608 120.300 0.102 0.000 2.193 225 Y HA -0.216 4.333 4.550 -0.002 0.000 0.285 225 Y C 2.325 178.292 175.900 0.112 0.000 1.166 225 Y CA 1.580 59.731 58.100 0.086 0.000 1.181 225 Y CB -0.349 38.154 38.460 0.073 0.000 0.976 225 Y HN 0.004 nan 8.280 nan 0.000 0.520 226 V N -2.797 117.296 119.914 0.299 0.000 3.621 226 V HA 0.099 4.217 4.120 -0.002 0.000 0.285 226 V C 1.764 177.981 176.094 0.205 0.000 1.346 226 V CA 0.193 62.637 62.300 0.241 0.000 1.104 226 V CB -0.371 31.581 31.823 0.217 0.000 0.913 226 V HN 0.241 nan 8.190 nan 0.000 0.432 227 L N 1.871 123.217 121.223 0.205 0.000 1.989 227 L HA 0.083 4.422 4.340 -0.002 0.000 0.211 227 L C -0.078 176.879 176.870 0.145 0.000 1.071 227 L CA 2.717 57.676 54.840 0.199 0.000 0.749 227 L CB -1.656 40.528 42.059 0.207 0.000 0.890 227 L HN 0.274 nan 8.230 nan 0.000 0.431 228 P HA -0.106 nan 4.420 nan 0.000 0.216 228 P C 1.575 178.951 177.300 0.126 0.000 1.150 228 P CA 1.804 64.977 63.100 0.121 0.000 0.837 228 P CB -0.187 31.591 31.700 0.130 0.000 0.786 229 T N -0.614 114.033 114.554 0.155 0.000 2.777 229 T HA -0.115 4.233 4.350 -0.002 0.000 0.266 229 T C 1.910 176.658 174.700 0.079 0.000 1.040 229 T CA 1.617 63.807 62.100 0.149 0.000 1.141 229 T CB -0.941 68.050 68.868 0.205 0.000 0.868 229 T HN 0.042 nan 8.240 nan 0.000 0.444 230 A N 1.453 124.312 122.820 0.065 0.000 1.883 230 A HA -0.020 4.299 4.320 -0.002 0.000 0.217 230 A C 2.321 179.843 177.584 -0.103 0.000 1.186 230 A CA 1.300 53.333 52.037 -0.007 0.000 0.624 230 A CB -0.951 18.060 19.000 0.017 0.000 0.822 230 A HN 0.470 nan 8.150 nan 0.000 0.444 231 L N -0.777 120.384 121.223 -0.103 0.000 2.042 231 L HA -0.234 4.105 4.340 -0.002 0.000 0.210 231 L C 3.132 179.956 176.870 -0.078 0.000 1.076 231 L CA 1.128 55.889 54.840 -0.131 0.000 0.749 231 L CB -0.716 41.312 42.059 -0.052 0.000 0.893 231 L HN 0.461 nan 8.230 nan 0.000 0.432 232 A N 0.289 123.106 122.820 -0.005 0.000 1.883 232 A HA -0.245 4.074 4.320 -0.002 0.000 0.217 232 A C 2.127 179.620 177.584 -0.151 0.000 1.186 232 A CA 2.133 54.173 52.037 0.005 0.000 0.624 232 A CB -0.700 18.407 19.000 0.179 0.000 0.822 232 A HN 0.490 nan 8.150 nan 0.000 0.444 233 N N -0.331 118.345 118.700 -0.040 0.000 2.142 233 N HA -0.084 4.655 4.740 -0.002 0.000 0.186 233 N C 1.825 177.366 175.510 0.052 0.000 1.023 233 N CA 1.561 54.621 53.050 0.016 0.000 0.852 233 N CB -0.306 38.304 38.487 0.205 0.000 0.998 233 N HN 0.526 nan 8.380 nan 0.000 0.424 234 I N 1.495 122.055 120.570 -0.016 0.000 2.118 234 I HA -0.315 3.853 4.170 -0.002 0.000 0.241 234 I C 2.204 178.311 176.117 -0.017 0.000 1.070 234 I CA 1.324 62.612 61.300 -0.021 0.000 1.327 234 I CB -0.353 37.560 38.000 -0.144 0.000 1.034 234 I HN 0.129 nan 8.210 nan 0.000 0.405 235 N N 0.631 119.268 118.700 -0.106 0.000 2.188 235 N HA -0.117 4.621 4.740 -0.002 0.000 0.184 235 N C 1.763 177.169 175.510 -0.174 0.000 1.018 235 N CA 1.394 54.388 53.050 -0.094 0.000 0.858 235 N CB -0.089 38.332 38.487 -0.111 0.000 0.989 235 N HN 0.342 nan 8.380 nan 0.000 0.426 236 A N -0.472 122.077 122.820 -0.452 0.000 1.877 236 A HA -0.075 4.243 4.320 -0.002 0.000 0.216 236 A C 1.865 179.047 177.584 -0.671 0.000 1.186 236 A CA 1.203 52.720 52.037 -0.866 0.000 0.620 236 A CB -0.986 16.788 19.000 -2.045 0.000 0.822 236 A HN 0.376 nan 8.150 nan 0.000 0.443 237 F N -2.429 117.343 119.950 -0.297 0.000 2.293 237 F HA 0.001 4.527 4.527 -0.002 0.000 0.297 237 F C 2.105 177.857 175.800 -0.080 0.000 1.089 237 F CA 0.958 58.868 58.000 -0.150 0.000 1.377 237 F CB -0.676 38.277 39.000 -0.079 0.000 1.051 237 F HN 0.387 nan 8.300 nan 0.000 0.511 238 Y N 1.466 121.762 120.300 -0.007 0.000 2.114 238 Y HA -0.276 4.272 4.550 -0.002 0.000 0.282 238 Y C 2.449 178.305 175.900 -0.075 0.000 1.165 238 Y CA 1.729 59.806 58.100 -0.038 0.000 1.148 238 Y CB -0.380 38.042 38.460 -0.065 0.000 0.972 238 Y HN -0.101 nan 8.280 nan 0.000 0.504 239 R N -0.506 119.925 120.500 -0.114 0.000 2.075 239 R HA -0.071 4.268 4.340 -0.002 0.000 0.232 239 R C 2.318 178.488 176.300 -0.217 0.000 1.126 239 R CA 1.684 57.666 56.100 -0.196 0.000 0.963 239 R CB -0.232 29.975 30.300 -0.155 0.000 0.858 239 R HN 0.292 nan 8.270 nan 0.000 0.435 240 R N -0.781 119.588 120.500 -0.218 0.000 2.246 240 R HA 0.121 4.459 4.340 -0.002 0.000 0.199 240 R C 0.241 176.472 176.300 -0.114 0.000 0.984 240 R CA 0.304 56.289 56.100 -0.191 0.000 1.015 240 R CB 0.540 30.674 30.300 -0.275 0.000 0.930 240 R HN 0.118 nan 8.270 nan 0.000 0.475 241 C N 1.784 121.034 119.300 -0.082 0.000 3.075 241 C HA 0.282 4.740 4.460 -0.002 0.000 0.262 241 C C -1.453 173.473 174.990 -0.106 0.000 1.371 241 C CA -1.347 57.645 59.018 -0.044 0.000 1.594 241 C CB 0.907 28.678 27.740 0.052 0.000 1.849 241 C HN 0.261 nan 8.230 nan 0.000 0.475 242 P HA -0.045 nan 4.420 nan 0.000 0.223 242 P C 1.412 178.637 177.300 -0.125 0.000 1.151 242 P CA 1.327 64.306 63.100 -0.202 0.000 0.787 242 P CB 0.229 31.819 31.700 -0.184 0.000 0.788 243 G N -0.416 108.336 108.800 -0.080 0.000 2.920 243 G HA2 -0.028 3.930 3.960 -0.002 0.000 0.208 243 G HA3 -0.028 3.930 3.960 -0.002 0.000 0.208 243 G C 0.571 175.454 174.900 -0.027 0.000 1.159 243 G CA 0.064 45.136 45.100 -0.048 0.000 0.784 243 G HN 0.295 nan 8.290 nan 0.000 0.535 244 K N -0.356 120.027 120.400 -0.027 0.000 2.395 244 K HA 0.579 4.898 4.320 -0.002 0.000 0.247 244 K C -0.877 175.750 176.600 0.046 0.000 0.973 244 K CA -0.835 55.454 56.287 0.003 0.000 0.828 244 K CB 2.374 34.864 32.500 -0.017 0.000 1.272 244 K HN -0.056 nan 8.250 nan 0.000 0.439 245 L N 2.262 123.543 121.223 0.097 0.000 2.375 245 L HA 0.378 4.716 4.340 -0.002 0.000 0.271 245 L C -0.210 176.766 176.870 0.177 0.000 1.107 245 L CA -0.814 54.128 54.840 0.171 0.000 0.806 245 L CB 0.462 42.671 42.059 0.249 0.000 1.146 245 L HN 0.316 nan 8.230 nan 0.000 0.447 246 I N 2.036 122.752 120.570 0.242 0.000 2.404 246 I HA 0.351 4.520 4.170 -0.002 0.000 0.293 246 I C -0.477 175.872 176.117 0.387 0.000 0.992 246 I CA -0.341 61.094 61.300 0.226 0.000 1.149 246 I CB 1.340 39.457 38.000 0.196 0.000 1.315 246 I HN 0.243 nan 8.210 nan 0.000 0.446 247 F N 3.304 123.257 119.950 0.007 0.000 2.420 247 F HA 0.596 5.122 4.527 -0.002 0.000 0.342 247 F C 1.019 176.806 175.800 -0.022 0.000 1.113 247 F CA -1.302 56.656 58.000 -0.071 0.000 1.059 247 F CB 1.546 40.465 39.000 -0.134 0.000 1.128 247 F HN 0.462 nan 8.300 nan 0.000 0.475 248 G N 1.128 110.033 108.800 0.174 0.000 2.420 248 G HA2 0.444 4.403 3.960 -0.002 0.000 0.284 248 G HA3 0.444 4.403 3.960 -0.002 0.000 0.284 248 G C -1.378 173.701 174.900 0.298 0.000 1.177 248 G CA -0.344 44.899 45.100 0.239 0.000 0.841 248 G HN 0.832 nan 8.290 nan 0.000 0.527 249 C N 0.930 120.411 119.300 0.301 0.000 2.752 249 C HA 0.868 5.327 4.460 -0.002 0.000 0.360 249 C C -0.033 175.128 174.990 0.286 0.000 1.081 249 C CA 0.633 59.806 59.018 0.258 0.000 1.272 249 C CB 0.372 28.194 27.740 0.137 0.000 1.754 249 C HN 2.005 nan 8.230 nan 0.000 0.483 250 G N 3.576 112.544 108.800 0.280 0.000 2.952 250 G HA2 0.493 4.451 3.960 -0.002 0.000 0.431 250 G HA3 0.493 4.451 3.960 -0.002 0.000 0.431 250 G C 0.551 175.625 174.900 0.291 0.000 1.325 250 G CA 0.556 45.798 45.100 0.238 0.000 1.146 250 G HN 2.553 nan 8.290 nan 0.000 0.581 251 G N -0.624 108.296 108.800 0.200 0.000 2.153 251 G HA2 0.008 3.966 3.960 -0.002 0.000 0.252 251 G HA3 0.008 3.966 3.960 -0.002 0.000 0.252 251 G C 0.528 175.569 174.900 0.235 0.000 0.994 251 G CA 0.649 45.910 45.100 0.269 0.000 0.698 251 G HN 1.829 nan 8.290 nan 0.000 0.521 252 V N 0.442 120.361 119.914 0.008 0.000 2.389 252 V HA 0.462 4.581 4.120 -0.002 0.000 0.264 252 V C 0.902 176.914 176.094 -0.136 0.000 1.049 252 V CA 0.171 62.438 62.300 -0.055 0.000 0.932 252 V CB 0.645 32.363 31.823 -0.175 0.000 1.011 252 V HN 0.329 nan 8.190 nan 0.000 0.475 253 Y N 2.206 122.485 120.300 -0.035 0.000 2.452 253 Y HA 0.191 4.740 4.550 -0.002 0.000 0.262 253 Y C 1.366 177.219 175.900 -0.078 0.000 1.089 253 Y CA 0.266 58.329 58.100 -0.062 0.000 1.262 253 Y CB 0.865 39.300 38.460 -0.041 0.000 1.236 253 Y HN 0.701 nan 8.280 nan 0.000 0.512 254 T N -3.815 110.810 114.554 0.117 0.000 2.901 254 T HA 0.493 4.842 4.350 -0.002 0.000 0.293 254 T C 1.326 176.076 174.700 0.084 0.000 1.084 254 T CA -0.260 61.876 62.100 0.061 0.000 1.008 254 T CB 1.445 70.353 68.868 0.067 0.000 1.170 254 T HN 0.091 nan 8.240 nan 0.000 0.509 255 G N -0.069 108.778 108.800 0.079 0.000 2.469 255 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.220 255 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.220 255 G C 1.109 176.133 174.900 0.207 0.000 1.136 255 G CA 1.219 46.426 45.100 0.179 0.000 0.759 255 G HN 0.946 nan 8.290 nan 0.000 0.562 256 E N 0.414 120.696 120.200 0.135 0.000 2.051 256 E HA -0.151 4.198 4.350 -0.002 0.000 0.192 256 E C 1.909 178.651 176.600 0.236 0.000 0.991 256 E CA 1.240 57.730 56.400 0.151 0.000 0.799 256 E CB -0.066 29.676 29.700 0.070 0.000 0.748 256 E HN 0.303 nan 8.360 nan 0.000 0.449 257 D N 0.475 120.988 120.400 0.188 0.000 2.116 257 D HA -0.202 4.437 4.640 -0.002 0.000 0.193 257 D C 1.858 178.271 176.300 0.189 0.000 0.998 257 D CA 1.506 55.621 54.000 0.192 0.000 0.836 257 D CB -0.440 40.454 40.800 0.157 0.000 0.951 257 D HN 0.335 nan 8.370 nan 0.000 0.449 258 A N 0.549 123.482 122.820 0.189 0.000 1.902 258 A HA -0.180 4.139 4.320 -0.002 0.000 0.217 258 A C 2.127 179.847 177.584 0.226 0.000 1.181 258 A CA 1.129 53.269 52.037 0.172 0.000 0.623 258 A CB -1.056 18.173 19.000 0.381 0.000 0.818 258 A HN 0.246 nan 8.150 nan 0.000 0.443 259 F N 0.822 120.864 119.950 0.152 0.000 2.091 259 F HA -0.208 4.318 4.527 -0.002 0.000 0.299 259 F C 1.912 177.812 175.800 0.168 0.000 1.103 259 F CA 1.898 59.991 58.000 0.155 0.000 1.228 259 F CB -0.303 38.711 39.000 0.022 0.000 0.984 259 F HN 0.159 nan 8.300 nan 0.000 0.477 260 L N -0.643 120.688 121.223 0.181 0.000 2.042 260 L HA -0.289 4.049 4.340 -0.002 0.000 0.210 260 L C 2.653 179.555 176.870 0.053 0.000 1.076 260 L CA 1.726 56.619 54.840 0.087 0.000 0.749 260 L CB -1.238 40.937 42.059 0.193 0.000 0.893 260 L HN 0.270 nan 8.230 nan 0.000 0.432 261 H N -0.752 118.303 119.070 -0.024 0.000 2.319 261 H HA -0.171 4.384 4.556 -0.002 0.000 0.299 261 H C 2.366 177.602 175.328 -0.153 0.000 1.092 261 H CA 1.783 57.794 56.048 -0.062 0.000 1.302 261 H CB 0.137 29.880 29.762 -0.031 0.000 1.373 261 H HN 0.152 nan 8.280 nan 0.000 0.497 262 V N 0.890 120.778 119.914 -0.044 0.000 2.358 262 V HA -0.212 3.907 4.120 -0.002 0.000 0.246 262 V C 2.549 178.454 176.094 -0.316 0.000 1.047 262 V CA 1.047 63.216 62.300 -0.219 0.000 1.035 262 V CB -0.515 31.163 31.823 -0.241 0.000 0.658 262 V HN 0.195 nan 8.190 nan 0.000 0.452 263 L N 0.894 121.958 121.223 -0.266 0.000 2.079 263 L HA -0.147 4.192 4.340 -0.002 0.000 0.210 263 L C 2.432 179.134 176.870 -0.280 0.000 1.081 263 L CA 2.338 57.016 54.840 -0.270 0.000 0.752 263 L CB -0.980 40.865 42.059 -0.356 0.000 0.896 263 L HN 0.287 nan 8.230 nan 0.000 0.433 264 A N -1.863 120.803 122.820 -0.256 0.000 2.066 264 A HA 0.293 4.612 4.320 -0.002 0.000 0.218 264 A C 1.796 179.110 177.584 -0.450 0.000 1.157 264 A CA 1.226 53.106 52.037 -0.261 0.000 0.670 264 A CB -0.520 18.363 19.000 -0.196 0.000 0.804 264 A HN 0.695 nan 8.150 nan 0.000 0.453 265 G N -3.030 105.422 108.800 -0.580 0.000 2.370 265 G HA2 0.279 4.238 3.960 -0.002 0.000 0.174 265 G HA3 0.279 4.238 3.960 -0.002 0.000 0.174 265 G C 0.288 174.937 174.900 -0.418 0.000 1.002 265 G CA -0.000 44.509 45.100 -0.985 0.000 0.730 265 G HN 1.307 nan 8.290 nan 0.000 0.497 266 A N 0.678 123.348 122.820 -0.251 0.000 2.477 266 A HA 0.732 5.051 4.320 -0.002 0.000 0.246 266 A C 1.374 178.855 177.584 -0.172 0.000 1.078 266 A CA 1.254 53.221 52.037 -0.117 0.000 0.770 266 A CB 0.635 19.605 19.000 -0.051 0.000 1.011 266 A HN 0.694 nan 8.150 nan 0.000 0.494 267 S N 1.512 117.140 115.700 -0.120 0.000 2.398 267 S HA 0.139 4.608 4.470 -0.002 0.000 0.220 267 S C 0.835 175.162 174.600 -0.456 0.000 1.046 267 S CA 0.519 58.585 58.200 -0.222 0.000 0.953 267 S CB -0.141 63.008 63.200 -0.084 0.000 0.856 267 S HN 0.731 nan 8.310 nan 0.000 0.506 268 M N 1.714 120.885 119.600 -0.714 0.000 2.528 268 M HA 0.495 4.974 4.480 -0.002 0.000 0.318 268 M C -0.903 175.080 176.300 -0.528 0.000 1.195 268 M CA -0.496 54.250 55.300 -0.923 0.000 1.000 268 M CB 1.307 32.831 32.600 -1.795 0.000 1.615 268 M HN -0.114 nan 8.290 nan 0.000 0.469 269 V N 2.446 122.091 119.914 -0.447 0.000 2.443 269 V HA 0.342 4.461 4.120 -0.002 0.000 0.293 269 V C -0.358 175.699 176.094 -0.061 0.000 1.021 269 V CA -0.815 61.354 62.300 -0.219 0.000 0.848 269 V CB 1.648 33.286 31.823 -0.308 0.000 0.998 269 V HN 0.775 nan 8.190 nan 0.000 0.424 270 Q N 2.989 122.790 119.800 0.001 0.000 2.222 270 Q HA 0.735 5.074 4.340 -0.002 0.000 0.252 270 Q C -1.117 174.937 176.000 0.090 0.000 0.926 270 Q CA -0.727 55.113 55.803 0.062 0.000 0.899 270 Q CB 2.825 31.589 28.738 0.044 0.000 1.250 270 Q HN 0.553 nan 8.270 nan 0.000 0.441 271 V N 1.579 121.570 119.914 0.130 0.000 2.443 271 V HA 0.414 4.533 4.120 -0.002 0.000 0.293 271 V C 0.349 176.449 176.094 0.009 0.000 1.021 271 V CA -0.320 62.001 62.300 0.034 0.000 0.848 271 V CB 1.171 32.992 31.823 -0.003 0.000 0.998 271 V HN 1.043 nan 8.190 nan 0.000 0.424 272 G N 2.565 111.342 108.800 -0.040 0.000 2.534 272 G HA2 0.055 4.013 3.960 -0.002 0.000 0.224 272 G HA3 0.055 4.013 3.960 -0.002 0.000 0.224 272 G C 1.265 176.126 174.900 -0.066 0.000 1.822 272 G CA 1.069 46.157 45.100 -0.021 0.000 0.805 272 G HN 0.513 nan 8.290 nan 0.000 0.649 273 T N 2.172 116.695 114.554 -0.053 0.000 2.653 273 T HA -0.156 4.193 4.350 -0.002 0.000 0.268 273 T C 2.692 177.303 174.700 -0.150 0.000 1.035 273 T CA 2.175 64.267 62.100 -0.014 0.000 1.154 273 T CB -0.548 68.349 68.868 0.048 0.000 0.862 273 T HN 0.408 nan 8.240 nan 0.000 0.441 274 A N 1.089 123.643 122.820 -0.443 0.000 1.902 274 A HA -0.027 4.292 4.320 -0.002 0.000 0.217 274 A C 2.263 179.691 177.584 -0.260 0.000 1.181 274 A CA 1.498 53.248 52.037 -0.477 0.000 0.623 274 A CB -0.777 17.778 19.000 -0.742 0.000 0.818 274 A HN 0.429 nan 8.150 nan 0.000 0.443 275 L N -0.479 120.586 121.223 -0.263 0.000 2.046 275 L HA -0.165 4.173 4.340 -0.002 0.000 0.208 275 L C 2.418 179.207 176.870 -0.136 0.000 1.077 275 L CA 2.755 57.456 54.840 -0.232 0.000 0.747 275 L CB -0.828 41.124 42.059 -0.179 0.000 0.896 275 L HN 0.450 nan 8.230 nan 0.000 0.432 276 Q N -0.185 119.551 119.800 -0.107 0.000 2.096 276 Q HA -0.224 4.115 4.340 -0.002 0.000 0.204 276 Q C 2.032 177.992 176.000 -0.067 0.000 0.982 276 Q CA 2.045 57.779 55.803 -0.114 0.000 0.850 276 Q CB -0.198 28.443 28.738 -0.162 0.000 0.901 276 Q HN 0.566 nan 8.270 nan 0.000 0.422 277 E N -0.270 119.919 120.200 -0.019 0.000 2.158 277 E HA -0.102 4.247 4.350 -0.002 0.000 0.191 277 E C 1.407 177.997 176.600 -0.017 0.000 0.982 277 E CA 1.064 57.475 56.400 0.020 0.000 0.823 277 E CB 0.076 29.821 29.700 0.075 0.000 0.766 277 E HN 0.631 nan 8.360 nan 0.000 0.468 278 E N -0.273 119.890 120.200 -0.062 0.000 2.372 278 E HA 0.188 4.537 4.350 -0.002 0.000 0.201 278 E C 0.448 176.999 176.600 -0.082 0.000 0.938 278 E CA 0.576 56.931 56.400 -0.076 0.000 0.944 278 E CB 0.533 30.163 29.700 -0.117 0.000 0.937 278 E HN 0.155 nan 8.360 nan 0.000 0.495 279 G N 0.919 109.664 108.800 -0.091 0.000 2.795 279 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.664 279 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.664 279 G C -2.122 172.730 174.900 -0.079 0.000 1.381 279 G CA -0.363 44.700 45.100 -0.061 0.000 0.853 279 G HN 0.077 nan 8.290 nan 0.000 0.545 280 P HA -0.046 nan 4.420 nan 0.000 0.228 280 P C 2.030 179.388 177.300 0.097 0.000 1.151 280 P CA 1.914 65.096 63.100 0.138 0.000 0.770 280 P CB -0.062 31.752 31.700 0.190 0.000 0.786 281 S N -0.764 114.936 115.700 0.000 0.000 2.442 281 S HA -0.172 4.296 4.470 -0.002 0.000 0.236 281 S C 1.891 176.432 174.600 -0.098 0.000 1.007 281 S CA 0.559 58.749 58.200 -0.017 0.000 0.965 281 S CB -1.600 61.586 63.200 -0.024 0.000 0.773 281 S HN 0.132 nan 8.310 nan 0.000 0.504 282 I N 0.051 120.476 120.570 -0.241 0.000 2.315 282 I HA -0.183 3.986 4.170 -0.002 0.000 0.251 282 I C 1.557 177.391 176.117 -0.472 0.000 1.125 282 I CA 1.465 62.524 61.300 -0.401 0.000 1.392 282 I CB -0.171 37.482 38.000 -0.578 0.000 1.065 282 I HN 0.238 nan 8.210 nan 0.000 0.424 283 F N 0.887 120.744 119.950 -0.155 0.000 2.259 283 F HA -0.145 4.381 4.527 -0.002 0.000 0.298 283 F C 2.407 178.111 175.800 -0.160 0.000 1.088 283 F CA 1.225 59.104 58.000 -0.202 0.000 1.358 283 F CB -0.629 38.319 39.000 -0.087 0.000 1.040 283 F HN 0.077 nan 8.300 nan 0.000 0.505 284 E N 0.490 120.719 120.200 0.048 0.000 2.077 284 E HA -0.208 4.141 4.350 -0.002 0.000 0.193 284 E C 2.401 178.982 176.600 -0.032 0.000 0.989 284 E CA 1.175 57.589 56.400 0.023 0.000 0.800 284 E CB -0.090 29.623 29.700 0.021 0.000 0.746 284 E HN 0.231 nan 8.360 nan 0.000 0.452 285 R N -0.098 120.349 120.500 -0.088 0.000 2.075 285 R HA -0.087 4.252 4.340 -0.002 0.000 0.232 285 R C 2.228 178.443 176.300 -0.141 0.000 1.126 285 R CA 1.183 57.223 56.100 -0.101 0.000 0.963 285 R CB -0.213 30.016 30.300 -0.117 0.000 0.858 285 R HN 0.224 nan 8.270 nan 0.000 0.435 286 L N 0.440 121.491 121.223 -0.286 0.000 2.056 286 L HA -0.137 4.202 4.340 -0.002 0.000 0.207 286 L C 2.700 179.424 176.870 -0.244 0.000 1.078 286 L CA 1.830 56.389 54.840 -0.469 0.000 0.749 286 L CB -0.727 40.644 42.059 -1.147 0.000 0.901 286 L HN 0.448 nan 8.230 nan 0.000 0.433 287 T N -3.907 110.587 114.554 -0.100 0.000 2.708 287 T HA -0.236 4.113 4.350 -0.002 0.000 0.266 287 T C 2.091 176.873 174.700 0.138 0.000 1.037 287 T CA 1.557 63.773 62.100 0.193 0.000 1.146 287 T CB -0.560 68.428 68.868 0.200 0.000 0.865 287 T HN 0.239 nan 8.240 nan 0.000 0.435 288 S N 1.338 117.074 115.700 0.060 0.000 2.359 288 S HA -0.182 4.287 4.470 -0.002 0.000 0.224 288 S C 2.163 176.793 174.600 0.051 0.000 1.035 288 S CA 1.649 59.878 58.200 0.048 0.000 1.018 288 S CB -0.545 62.666 63.200 0.018 0.000 0.876 288 S HN 0.703 nan 8.310 nan 0.000 0.448 289 E N 0.082 120.303 120.200 0.035 0.000 2.072 289 E HA -0.110 4.239 4.350 -0.002 0.000 0.191 289 E C 2.066 178.716 176.600 0.083 0.000 0.985 289 E CA 1.164 57.587 56.400 0.037 0.000 0.801 289 E CB -0.247 29.461 29.700 0.014 0.000 0.750 289 E HN 0.396 nan 8.360 nan 0.000 0.452 290 L N 1.003 122.325 121.223 0.166 0.000 2.056 290 L HA -0.144 4.194 4.340 -0.002 0.000 0.207 290 L C 2.014 178.992 176.870 0.179 0.000 1.078 290 L CA 1.482 56.465 54.840 0.238 0.000 0.749 290 L CB -0.389 41.915 42.059 0.409 0.000 0.901 290 L HN 0.114 nan 8.230 nan 0.000 0.433 291 L N -0.634 120.685 121.223 0.161 0.000 2.042 291 L HA -0.169 4.170 4.340 -0.002 0.000 0.210 291 L C 2.515 179.429 176.870 0.074 0.000 1.076 291 L CA 1.412 56.326 54.840 0.123 0.000 0.749 291 L CB -1.373 40.751 42.059 0.109 0.000 0.893 291 L HN 0.472 nan 8.230 nan 0.000 0.432 292 G N -0.552 108.277 108.800 0.048 0.000 2.446 292 G HA2 -0.225 3.733 3.960 -0.002 0.000 0.217 292 G HA3 -0.225 3.733 3.960 -0.002 0.000 0.217 292 G C 1.592 176.475 174.900 -0.029 0.000 1.168 292 G CA 0.995 46.100 45.100 0.009 0.000 0.771 292 G HN 0.197 nan 8.290 nan 0.000 0.551 293 V N 0.921 120.806 119.914 -0.048 0.000 2.287 293 V HA -0.239 3.880 4.120 -0.002 0.000 0.248 293 V C 2.917 178.898 176.094 -0.187 0.000 1.053 293 V CA 2.286 64.483 62.300 -0.172 0.000 1.027 293 V CB -0.410 31.265 31.823 -0.246 0.000 0.646 293 V HN 0.383 nan 8.190 nan 0.000 0.447 294 M N -0.483 119.094 119.600 -0.039 0.000 2.175 294 M HA -0.122 4.357 4.480 -0.002 0.000 0.264 294 M C 2.339 178.671 176.300 0.052 0.000 1.063 294 M CA 1.964 57.315 55.300 0.085 0.000 1.119 294 M CB -0.543 32.196 32.600 0.231 0.000 1.377 294 M HN 0.399 nan 8.290 nan 0.000 0.415 295 A N 0.526 123.361 122.820 0.024 0.000 1.865 295 A HA -0.206 4.113 4.320 -0.002 0.000 0.217 295 A C 2.101 179.657 177.584 -0.045 0.000 1.191 295 A CA 1.929 53.966 52.037 0.001 0.000 0.623 295 A CB -0.593 18.411 19.000 0.007 0.000 0.826 295 A HN 0.391 nan 8.150 nan 0.000 0.444 296 K N -0.480 119.878 120.400 -0.070 0.000 2.147 296 K HA -0.098 4.220 4.320 -0.002 0.000 0.205 296 K C 1.638 178.159 176.600 -0.132 0.000 1.049 296 K CA 1.604 57.834 56.287 -0.095 0.000 0.936 296 K CB -0.080 32.356 32.500 -0.106 0.000 0.722 296 K HN 0.412 nan 8.250 nan 0.000 0.446 297 K N -0.009 120.290 120.400 -0.167 0.000 2.404 297 K HA 0.139 4.458 4.320 -0.002 0.000 0.194 297 K C -0.442 175.924 176.600 -0.390 0.000 1.023 297 K CA -0.003 56.138 56.287 -0.243 0.000 1.094 297 K CB 0.463 32.834 32.500 -0.214 0.000 0.841 297 K HN 0.049 nan 8.250 nan 0.000 0.523 298 R N 0.124 120.480 120.500 -0.241 0.000 3.332 298 R HA -0.185 4.153 4.340 -0.002 0.000 0.263 298 R C -1.282 174.847 176.300 -0.285 0.000 1.053 298 R CA 0.435 56.405 56.100 -0.216 0.000 0.705 298 R CB -2.296 27.883 30.300 -0.202 0.000 1.166 298 R HN 0.119 nan 8.270 nan 0.000 0.427 299 Y N -0.170 120.160 120.300 0.051 0.000 2.409 299 Y HA 0.248 4.796 4.550 -0.002 0.000 0.339 299 Y C 1.581 177.565 175.900 0.140 0.000 1.033 299 Y CA -0.822 57.361 58.100 0.139 0.000 1.094 299 Y CB 1.555 40.150 38.460 0.225 0.000 1.210 299 Y HN 0.030 nan 8.280 nan 0.000 0.456 300 Q N 0.612 120.608 119.800 0.325 0.000 2.423 300 Q HA 0.121 4.460 4.340 -0.002 0.000 0.231 300 Q C 0.026 176.145 176.000 0.198 0.000 0.894 300 Q CA 0.676 56.603 55.803 0.207 0.000 0.938 300 Q CB 0.886 29.709 28.738 0.141 0.000 1.079 300 Q HN 0.808 nan 8.270 nan 0.000 0.552 301 T N -3.629 111.054 114.554 0.216 0.000 2.901 301 T HA 0.426 4.775 4.350 -0.002 0.000 0.293 301 T C 0.792 175.525 174.700 0.056 0.000 1.084 301 T CA -0.726 61.447 62.100 0.121 0.000 1.008 301 T CB 1.130 70.033 68.868 0.058 0.000 1.170 301 T HN -0.011 nan 8.240 nan 0.000 0.509 302 L N 0.294 121.447 121.223 -0.116 0.000 2.141 302 L HA 0.001 4.340 4.340 -0.002 0.000 0.209 302 L C 2.119 178.609 176.870 -0.633 0.000 1.094 302 L CA 1.115 55.648 54.840 -0.512 0.000 0.763 302 L CB -0.568 41.260 42.059 -0.385 0.000 0.908 302 L HN 0.679 nan 8.230 nan 0.000 0.437 303 D N 0.416 120.639 120.400 -0.293 0.000 2.228 303 D HA -0.200 4.439 4.640 -0.002 0.000 0.203 303 D C 2.013 178.208 176.300 -0.176 0.000 0.988 303 D CA 1.090 54.968 54.000 -0.204 0.000 0.864 303 D CB -0.021 40.732 40.800 -0.078 0.000 0.928 303 D HN 0.414 nan 8.370 nan 0.000 0.469 304 E N -1.151 118.980 120.200 -0.115 0.000 2.268 304 E HA -0.106 4.243 4.350 -0.002 0.000 0.195 304 E C 1.090 177.717 176.600 0.045 0.000 0.995 304 E CA 0.595 57.040 56.400 0.075 0.000 0.836 304 E CB 0.047 29.947 29.700 0.333 0.000 0.763 304 E HN 0.519 nan 8.360 nan 0.000 0.491 305 F N -1.762 118.007 119.950 -0.300 0.000 2.925 305 F HA 0.334 4.859 4.527 -0.002 0.000 0.355 305 F C 0.444 176.040 175.800 -0.340 0.000 1.073 305 F CA -0.868 56.895 58.000 -0.394 0.000 1.127 305 F CB -0.083 38.425 39.000 -0.820 0.000 1.123 305 F HN -0.338 nan 8.300 nan 0.000 0.551 306 R N 2.125 122.200 120.500 -0.709 0.000 2.486 306 R HA 0.323 4.662 4.340 -0.002 0.000 0.303 306 R C 1.335 177.395 176.300 -0.400 0.000 0.958 306 R CA 1.463 57.224 56.100 -0.566 0.000 1.077 306 R CB -0.171 29.842 30.300 -0.478 0.000 0.921 306 R HN 0.790 nan 8.270 nan 0.000 0.406 307 G N 3.812 112.289 108.800 -0.538 0.000 2.155 307 G HA2 -0.319 3.639 3.960 -0.002 0.000 0.257 307 G HA3 -0.319 3.639 3.960 -0.002 0.000 0.257 307 G C 0.385 175.160 174.900 -0.207 0.000 0.983 307 G CA 0.631 45.324 45.100 -0.678 0.000 0.676 307 G HN 0.704 nan 8.290 nan 0.000 0.528 308 K N 0.003 120.324 120.400 -0.131 0.000 2.446 308 K HA 0.374 4.693 4.320 -0.002 0.000 0.203 308 K C 1.101 177.702 176.600 0.001 0.000 1.027 308 K CA -0.019 56.259 56.287 -0.015 0.000 1.166 308 K CB 1.181 33.700 32.500 0.033 0.000 0.869 308 K HN 0.354 nan 8.250 nan 0.000 0.504 309 V N 2.401 122.289 119.914 -0.043 0.000 2.644 309 V HA -0.103 4.016 4.120 -0.002 0.000 0.305 309 V C 0.219 176.327 176.094 0.024 0.000 1.053 309 V CA 0.326 62.617 62.300 -0.015 0.000 1.186 309 V CB 0.123 31.922 31.823 -0.039 0.000 0.895 309 V HN 0.323 nan 8.190 nan 0.000 0.490 310 R N 4.847 125.373 120.500 0.044 0.000 2.265 310 R HA 0.440 4.778 4.340 -0.002 0.000 0.314 310 R C 0.202 176.531 176.300 0.049 0.000 1.053 310 R CA 0.040 56.171 56.100 0.052 0.000 0.931 310 R CB 0.876 31.213 30.300 0.061 0.000 1.024 310 R HN 0.969 nan 8.270 nan 0.000 0.457 311 T N 1.788 116.371 114.554 0.048 0.000 2.902 311 T HA 0.423 4.771 4.350 -0.002 0.000 0.280 311 T C 0.549 175.277 174.700 0.047 0.000 0.992 311 T CA -0.877 61.253 62.100 0.051 0.000 1.015 311 T CB 0.949 69.850 68.868 0.055 0.000 1.044 311 T HN 0.402 nan 8.240 nan 0.000 0.520 312 L N 0.000 121.251 121.223 0.046 0.000 2.949 312 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 312 L CA 0.000 54.864 54.840 0.040 0.000 0.813 312 L CB 0.000 42.082 42.059 0.039 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502