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_B 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 0.000 176.351 176.300 0.084 0.000 1.140 1 M CA 0.000 55.353 55.300 0.089 0.000 0.988 1 M CB 0.000 32.656 32.600 0.094 0.000 1.302 2 S N 1.892 117.649 115.700 0.094 0.000 2.572 2 S HA 0.644 5.112 4.470 -0.002 0.000 0.274 2 S C -0.486 174.163 174.600 0.082 0.000 1.150 2 S CA -0.687 57.560 58.200 0.079 0.000 0.944 2 S CB 1.321 64.558 63.200 0.062 0.000 1.071 2 S HN 0.807 nan 8.310 nan 0.000 0.479 3 L N 3.262 124.532 121.223 0.079 0.000 2.629 3 L HA 0.314 4.652 4.340 -0.002 0.000 0.230 3 L C 1.289 178.171 176.870 0.020 0.000 1.151 3 L CA -0.020 54.854 54.840 0.055 0.000 0.924 3 L CB -0.238 41.873 42.059 0.086 0.000 1.137 3 L HN 0.698 nan 8.230 nan 0.000 0.457 4 Q N 1.421 121.243 119.800 0.037 0.000 2.315 4 Q HA 0.163 4.502 4.340 -0.002 0.000 0.289 4 Q C -1.002 175.011 176.000 0.021 0.000 1.044 4 Q CA 0.257 56.086 55.803 0.044 0.000 0.920 4 Q CB 1.020 29.787 28.738 0.048 0.000 1.214 4 Q HN 0.039 nan 8.270 nan 0.000 0.392 5 V N 4.721 124.674 119.914 0.065 0.000 2.656 5 V HA 0.413 4.532 4.120 -0.002 0.000 0.307 5 V C -0.631 175.578 176.094 0.193 0.000 1.051 5 V CA -0.953 61.373 62.300 0.044 0.000 0.893 5 V CB 2.114 33.872 31.823 -0.108 0.000 0.999 5 V HN 0.838 nan 8.190 nan 0.000 0.426 6 N N 5.014 123.796 118.700 0.136 0.000 2.442 6 N HA 0.779 5.517 4.740 -0.002 0.000 0.274 6 N C -1.338 174.279 175.510 0.179 0.000 1.002 6 N CA -0.328 52.827 53.050 0.175 0.000 0.910 6 N CB 2.588 41.132 38.487 0.096 0.000 1.244 6 N HN 0.642 nan 8.380 nan 0.000 0.492 7 L N -1.294 120.098 121.223 0.282 0.000 2.653 7 L HA 0.519 4.858 4.340 -0.002 0.000 0.257 7 L C -0.144 176.915 176.870 0.316 0.000 0.969 7 L CA -0.952 54.043 54.840 0.259 0.000 0.869 7 L CB 1.014 43.212 42.059 0.231 0.000 1.439 7 L HN 0.419 nan 8.230 nan 0.000 0.414 8 L N 1.279 122.649 121.223 0.246 0.000 3.660 8 L HA -0.281 4.058 4.340 -0.002 0.000 0.440 8 L C 0.226 177.185 176.870 0.149 0.000 1.262 8 L CA 0.724 55.697 54.840 0.223 0.000 0.837 8 L CB -1.719 40.519 42.059 0.299 0.000 1.689 8 L HN 0.942 nan 8.230 nan 0.000 0.890 9 N N -1.232 117.534 118.700 0.110 0.000 2.714 9 N HA -0.205 4.534 4.740 -0.002 0.000 0.250 9 N C 0.006 175.523 175.510 0.012 0.000 1.117 9 N CA 1.575 54.657 53.050 0.054 0.000 0.719 9 N CB -1.053 37.456 38.487 0.038 0.000 1.081 9 N HN 0.793 nan 8.380 nan 0.000 0.557 10 N N -1.110 117.604 118.700 0.025 0.000 2.262 10 N HA 0.475 5.214 4.740 -0.002 0.000 0.295 10 N C -1.029 174.401 175.510 -0.133 0.000 1.161 10 N CA -0.394 52.573 53.050 -0.138 0.000 0.767 10 N CB 1.460 39.743 38.487 -0.341 0.000 1.499 10 N HN -0.114 nan 8.380 nan 0.000 0.476 11 T N 1.315 115.716 114.554 -0.255 0.000 2.794 11 T HA 0.517 4.866 4.350 -0.002 0.000 0.280 11 T C -1.061 173.441 174.700 -0.330 0.000 0.987 11 T CA -0.240 61.775 62.100 -0.141 0.000 0.993 11 T CB 0.156 68.984 68.868 -0.067 0.000 0.939 11 T HN 0.199 nan 8.240 nan 0.000 0.449 12 F N 0.902 120.848 119.950 -0.007 0.000 2.482 12 F HA 0.542 5.067 4.527 -0.002 0.000 0.331 12 F C 1.247 177.035 175.800 -0.019 0.000 1.115 12 F CA -1.237 56.753 58.000 -0.016 0.000 0.955 12 F CB 1.399 40.372 39.000 -0.045 0.000 1.136 12 F HN 0.688 nan 8.300 nan 0.000 0.452 13 A N 3.035 125.941 122.820 0.143 0.000 1.940 13 A HA -0.096 4.223 4.320 -0.002 0.000 0.219 13 A C 0.401 178.046 177.584 0.101 0.000 1.176 13 A CA 2.009 54.104 52.037 0.096 0.000 0.631 13 A CB -0.847 18.198 19.000 0.076 0.000 0.814 13 A HN 0.907 nan 8.150 nan 0.000 0.446 14 N N -4.020 114.745 118.700 0.108 0.000 2.823 14 N HA 0.377 5.116 4.740 -0.002 0.000 0.251 14 N C -2.798 172.664 175.510 -0.080 0.000 1.392 14 N CA -1.206 51.873 53.050 0.049 0.000 0.864 14 N CB 0.956 39.543 38.487 0.167 0.000 1.481 14 N HN -0.192 nan 8.380 nan 0.000 0.508 15 P HA 0.073 nan 4.420 nan 0.000 0.233 15 P C -0.594 176.405 177.300 -0.501 0.000 1.167 15 P CA 0.532 63.328 63.100 -0.506 0.000 0.770 15 P CB -0.022 31.306 31.700 -0.620 0.000 0.837 16 F N 2.247 122.123 119.950 -0.123 0.000 2.429 16 F HA 0.336 4.862 4.527 -0.002 0.000 0.348 16 F C 1.322 176.960 175.800 -0.269 0.000 1.109 16 F CA -0.056 57.892 58.000 -0.087 0.000 1.232 16 F CB 0.243 39.332 39.000 0.147 0.000 1.157 16 F HN -0.116 nan 8.300 nan 0.000 0.564 17 M N 1.629 121.225 119.600 -0.006 0.000 2.721 17 M HA 0.451 4.930 4.480 -0.002 0.000 0.271 17 M C -1.302 175.052 176.300 0.089 0.000 1.259 17 M CA -1.253 53.937 55.300 -0.184 0.000 0.835 17 M CB 2.113 34.617 32.600 -0.161 0.000 1.689 17 M HN 0.505 nan 8.290 nan 0.000 0.470 18 N N 1.241 120.001 118.700 0.100 0.000 2.482 18 N HA 0.423 5.162 4.740 -0.002 0.000 0.260 18 N C -0.583 174.984 175.510 0.096 0.000 1.236 18 N CA -0.164 53.017 53.050 0.218 0.000 0.938 18 N CB 0.958 39.546 38.487 0.167 0.000 1.128 18 N HN 0.838 nan 8.380 nan 0.000 0.448 19 A N 0.628 123.498 122.820 0.083 0.000 2.407 19 A HA 0.516 4.834 4.320 -0.002 0.000 0.248 19 A C 0.592 178.197 177.584 0.035 0.000 1.082 19 A CA -0.354 51.713 52.037 0.050 0.000 0.785 19 A CB -0.289 18.739 19.000 0.047 0.000 1.020 19 A HN 0.975 nan 8.150 nan 0.000 0.489 20 A N 0.941 123.777 122.820 0.027 0.000 2.531 20 A HA 0.476 4.795 4.320 -0.002 0.000 0.236 20 A C 1.646 179.229 177.584 -0.002 0.000 1.062 20 A CA 0.868 52.911 52.037 0.010 0.000 0.760 20 A CB -0.635 18.371 19.000 0.010 0.000 0.995 20 A HN 2.748 nan 8.150 nan 0.000 0.501 21 G N 0.588 109.373 108.800 -0.025 0.000 2.268 21 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.240 21 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.240 21 G C 0.227 175.108 174.900 -0.032 0.000 1.010 21 G CA 0.183 45.266 45.100 -0.029 0.000 0.618 21 G HN 1.540 nan 8.290 nan 0.000 0.516 22 V N 2.445 122.347 119.914 -0.020 0.000 2.364 22 V HA 0.584 4.702 4.120 -0.002 0.000 0.272 22 V C 1.205 177.290 176.094 -0.015 0.000 1.036 22 V CA 0.401 62.680 62.300 -0.036 0.000 0.880 22 V CB 1.023 32.829 31.823 -0.028 0.000 0.991 22 V HN 0.508 nan 8.190 nan 0.000 0.460 23 M N 3.929 123.508 119.600 -0.035 0.000 2.212 23 M HA -0.192 4.287 4.480 -0.002 0.000 0.193 23 M C 0.350 176.658 176.300 0.012 0.000 0.493 23 M CA 0.925 56.218 55.300 -0.011 0.000 0.427 23 M CB -1.318 31.284 32.600 0.003 0.000 1.120 23 M HN 0.987 nan 8.290 nan 0.000 0.929 24 C N -5.059 114.245 119.300 0.005 0.000 3.823 24 C HA 0.317 4.776 4.460 -0.002 0.000 0.312 24 C C 1.339 176.363 174.990 0.056 0.000 2.628 24 C CA -0.019 59.007 59.018 0.013 0.000 1.581 24 C CB -0.549 27.190 27.740 -0.002 0.000 3.295 24 C HN 0.566 nan 8.230 nan 0.000 0.382 25 T N 2.169 116.762 114.554 0.066 0.000 2.983 25 T HA 0.138 4.487 4.350 -0.002 0.000 0.250 25 T C 1.138 175.925 174.700 0.146 0.000 1.037 25 T CA 1.988 64.167 62.100 0.133 0.000 1.142 25 T CB 0.119 69.007 68.868 0.034 0.000 0.876 25 T HN 0.846 nan 8.240 nan 0.000 0.455 26 T N -0.300 114.288 114.554 0.057 0.000 2.936 26 T HA 0.321 4.670 4.350 -0.002 0.000 0.282 26 T C 1.337 176.135 174.700 0.163 0.000 1.003 26 T CA -0.487 61.629 62.100 0.027 0.000 1.005 26 T CB 1.229 70.092 68.868 -0.008 0.000 1.097 26 T HN -0.070 nan 8.240 nan 0.000 0.532 27 T N 0.433 115.162 114.554 0.293 0.000 2.665 27 T HA -0.153 4.196 4.350 -0.002 0.000 0.268 27 T C 1.700 176.442 174.700 0.071 0.000 1.035 27 T CA 1.953 64.162 62.100 0.181 0.000 1.151 27 T CB -0.528 68.461 68.868 0.202 0.000 0.862 27 T HN 0.864 nan 8.240 nan 0.000 0.438 28 E N 0.892 121.133 120.200 0.069 0.000 2.070 28 E HA -0.228 4.121 4.350 -0.002 0.000 0.197 28 E C 2.163 178.783 176.600 0.033 0.000 1.004 28 E CA 1.545 57.972 56.400 0.046 0.000 0.805 28 E CB -0.042 29.678 29.700 0.034 0.000 0.744 28 E HN 0.598 nan 8.360 nan 0.000 0.451 29 E N 0.029 120.244 120.200 0.024 0.000 2.106 29 E HA -0.166 4.183 4.350 -0.002 0.000 0.192 29 E C 2.271 178.874 176.600 0.006 0.000 0.984 29 E CA 0.959 57.370 56.400 0.018 0.000 0.806 29 E CB -0.029 29.681 29.700 0.015 0.000 0.750 29 E HN 0.328 nan 8.360 nan 0.000 0.458 30 L N 0.380 121.573 121.223 -0.051 0.000 2.056 30 L HA -0.168 4.170 4.340 -0.002 0.000 0.207 30 L C 2.442 179.311 176.870 -0.001 0.000 1.078 30 L CA 0.674 55.419 54.840 -0.157 0.000 0.749 30 L CB -0.354 41.316 42.059 -0.648 0.000 0.901 30 L HN 0.051 nan 8.230 nan 0.000 0.433 31 V N 0.113 120.056 119.914 0.049 0.000 2.295 31 V HA -0.299 3.819 4.120 -0.002 0.000 0.246 31 V C 2.784 178.928 176.094 0.083 0.000 1.049 31 V CA 1.816 64.185 62.300 0.115 0.000 1.024 31 V CB -0.944 30.940 31.823 0.102 0.000 0.648 31 V HN 0.482 nan 8.190 nan 0.000 0.447 32 A N -0.542 122.316 122.820 0.062 0.000 1.908 32 A HA -0.260 4.058 4.320 -0.002 0.000 0.218 32 A C 2.243 179.875 177.584 0.079 0.000 1.181 32 A CA 2.205 54.279 52.037 0.062 0.000 0.627 32 A CB -0.516 18.516 19.000 0.053 0.000 0.818 32 A HN 0.401 nan 8.150 nan 0.000 0.445 33 M N -0.380 119.267 119.600 0.079 0.000 2.117 33 M HA -0.109 4.369 4.480 -0.002 0.000 0.262 33 M C 2.189 178.526 176.300 0.062 0.000 1.065 33 M CA 2.098 57.444 55.300 0.076 0.000 1.114 33 M CB -1.879 30.756 32.600 0.059 0.000 1.361 33 M HN 0.478 nan 8.290 nan 0.000 0.408 34 T N 0.287 114.905 114.554 0.107 0.000 2.788 34 T HA -0.104 4.244 4.350 -0.002 0.000 0.268 34 T C 1.591 176.325 174.700 0.058 0.000 1.044 34 T CA 1.044 63.217 62.100 0.123 0.000 1.139 34 T CB -0.078 68.900 68.868 0.183 0.000 0.867 34 T HN 0.293 nan 8.240 nan 0.000 0.454 35 E N 1.766 121.999 120.200 0.056 0.000 2.358 35 E HA 0.051 4.399 4.350 -0.002 0.000 0.195 35 E C 1.536 178.166 176.600 0.049 0.000 1.010 35 E CA 0.056 56.480 56.400 0.041 0.000 0.856 35 E CB -0.318 29.406 29.700 0.040 0.000 0.795 35 E HN 0.603 nan 8.360 nan 0.000 0.504 36 S N 0.080 115.818 115.700 0.064 0.000 2.606 36 S HA 0.299 4.768 4.470 -0.002 0.000 0.257 36 S C 1.216 175.856 174.600 0.066 0.000 1.327 36 S CA 0.021 58.279 58.200 0.097 0.000 0.984 36 S CB 1.399 64.707 63.200 0.181 0.000 0.941 36 S HN 0.072 nan 8.310 nan 0.000 0.576 37 A N 0.945 123.833 122.820 0.113 0.000 2.235 37 A HA 0.271 4.590 4.320 -0.002 0.000 0.208 37 A C 1.289 178.903 177.584 0.050 0.000 1.172 37 A CA 0.360 52.455 52.037 0.096 0.000 0.786 37 A CB -1.435 17.642 19.000 0.128 0.000 0.804 37 A HN 1.234 nan 8.150 nan 0.000 0.479 38 S N -0.927 114.687 115.700 -0.142 0.000 2.563 38 S HA 0.309 4.778 4.470 -0.002 0.000 0.284 38 S C 1.310 175.836 174.600 -0.123 0.000 1.331 38 S CA -0.009 57.932 58.200 -0.432 0.000 1.047 38 S CB 1.144 63.676 63.200 -1.113 0.000 0.859 38 S HN 0.558 nan 8.310 nan 0.000 0.514 39 G N 0.928 109.709 108.800 -0.032 0.000 2.443 39 G HA2 0.229 4.188 3.960 -0.002 0.000 0.219 39 G HA3 0.229 4.188 3.960 -0.002 0.000 0.219 39 G C 0.558 175.574 174.900 0.193 0.000 1.131 39 G CA 0.648 45.809 45.100 0.102 0.000 0.775 39 G HN 0.912 nan 8.290 nan 0.000 0.547 40 S N -1.869 113.876 115.700 0.075 0.000 2.757 40 S HA 0.708 5.177 4.470 -0.002 0.000 0.285 40 S C -1.806 172.818 174.600 0.040 0.000 1.196 40 S CA -0.365 57.948 58.200 0.187 0.000 0.856 40 S CB 0.832 64.316 63.200 0.472 0.000 1.212 40 S HN 0.834 nan 8.310 nan 0.000 0.516 41 L N -0.582 120.732 121.223 0.151 0.000 2.622 41 L HA 0.992 5.331 4.340 -0.002 0.000 0.258 41 L C -1.637 175.352 176.870 0.198 0.000 0.996 41 L CA -0.909 53.984 54.840 0.089 0.000 0.858 41 L CB 1.609 43.695 42.059 0.045 0.000 1.449 41 L HN 0.545 nan 8.230 nan 0.000 0.411 42 V N 1.302 121.293 119.914 0.129 0.000 2.709 42 V HA 0.694 4.813 4.120 -0.002 0.000 0.308 42 V C 0.083 176.214 176.094 0.061 0.000 1.062 42 V CA 0.337 62.732 62.300 0.159 0.000 0.901 42 V CB 2.385 34.288 31.823 0.132 0.000 1.003 42 V HN 1.146 nan 8.190 nan 0.000 0.425 43 S N 4.902 120.626 115.700 0.041 0.000 2.603 43 S HA 0.448 4.916 4.470 -0.002 0.000 0.268 43 S C -0.070 174.400 174.600 -0.215 0.000 1.317 43 S CA -0.474 57.681 58.200 -0.076 0.000 1.012 43 S CB 0.930 64.112 63.200 -0.030 0.000 0.926 43 S HN 0.973 nan 8.310 nan 0.000 0.539 44 K N 1.856 122.051 120.400 -0.342 0.000 2.511 44 K HA 0.057 4.375 4.320 -0.002 0.000 0.280 44 K C -0.219 176.147 176.600 -0.390 0.000 1.008 44 K CA 0.493 56.589 56.287 -0.318 0.000 1.050 44 K CB -0.303 32.049 32.500 -0.246 0.000 0.889 44 K HN 0.590 nan 8.250 nan 0.000 0.484 45 S N 3.675 119.268 115.700 -0.179 0.000 2.596 45 S HA -0.013 4.456 4.470 -0.002 0.000 0.298 45 S C 0.166 174.700 174.600 -0.109 0.000 1.255 45 S CA -0.152 57.980 58.200 -0.114 0.000 1.083 45 S CB -0.981 62.188 63.200 -0.052 0.000 0.837 45 S HN 0.718 nan 8.310 nan 0.000 0.499 46 C N 3.228 122.495 119.300 -0.056 0.000 2.397 46 C HA 0.915 5.373 4.460 -0.002 0.000 0.343 46 C C 0.592 175.641 174.990 0.099 0.000 1.188 46 C CA -0.952 58.111 59.018 0.075 0.000 1.992 46 C CB 0.469 28.368 27.740 0.264 0.000 2.358 46 C HN 0.801 nan 8.230 nan 0.000 0.518 47 T N -1.220 113.412 114.554 0.130 0.000 2.950 47 T HA 0.579 4.927 4.350 -0.002 0.000 0.288 47 T C -2.130 172.657 174.700 0.144 0.000 1.035 47 T CA -1.456 60.697 62.100 0.088 0.000 1.028 47 T CB 1.272 70.174 68.868 0.058 0.000 1.109 47 T HN 0.405 nan 8.240 nan 0.000 0.514 48 P HA 0.029 nan 4.420 nan 0.000 0.216 48 P C 0.226 177.624 177.300 0.163 0.000 1.153 48 P CA 1.330 64.498 63.100 0.113 0.000 0.858 48 P CB -0.050 31.669 31.700 0.033 0.000 0.789 49 A N -1.572 121.316 122.820 0.113 0.000 2.350 49 A HA 0.572 4.891 4.320 -0.002 0.000 0.318 49 A C -0.456 177.183 177.584 0.091 0.000 1.132 49 A CA -0.809 51.287 52.037 0.098 0.000 0.811 49 A CB 0.248 19.286 19.000 0.063 0.000 1.313 49 A HN 0.074 nan 8.150 nan 0.000 0.454 50 L N -0.929 120.334 121.223 0.066 0.000 2.499 50 L HA 0.512 4.851 4.340 -0.002 0.000 0.281 50 L C 0.102 176.992 176.870 0.034 0.000 1.234 50 L CA 0.661 55.525 54.840 0.041 0.000 0.839 50 L CB -0.148 41.909 42.059 -0.003 0.000 1.104 50 L HN 0.625 nan 8.230 nan 0.000 0.500 51 R N 1.295 121.812 120.500 0.028 0.000 2.628 51 R HA 0.213 4.552 4.340 -0.002 0.000 0.288 51 R C 0.380 176.685 176.300 0.008 0.000 0.980 51 R CA -0.599 55.513 56.100 0.020 0.000 0.891 51 R CB 1.805 32.121 30.300 0.027 0.000 1.188 51 R HN 0.903 nan 8.270 nan 0.000 0.450 52 E N 1.802 122.005 120.200 0.004 0.000 2.208 52 E HA -0.042 4.307 4.350 -0.002 0.000 0.193 52 E C 0.640 177.242 176.600 0.004 0.000 0.988 52 E CA 1.056 57.456 56.400 -0.001 0.000 0.828 52 E CB 0.169 29.869 29.700 0.001 0.000 0.763 52 E HN 0.869 nan 8.360 nan 0.000 0.478 53 G N 0.465 109.271 108.800 0.009 0.000 2.681 53 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.220 53 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.220 53 G C -0.572 174.337 174.900 0.015 0.000 1.353 53 G CA -0.204 44.904 45.100 0.013 0.000 0.872 53 G HN 0.282 nan 8.290 nan 0.000 0.557 54 N N 1.894 120.607 118.700 0.021 0.000 2.483 54 N HA 0.560 5.298 4.740 -0.002 0.000 0.269 54 N C -1.994 173.530 175.510 0.023 0.000 1.209 54 N CA -0.885 52.179 53.050 0.023 0.000 0.969 54 N CB 0.470 38.975 38.487 0.030 0.000 1.173 54 N HN 0.493 nan 8.380 nan 0.000 0.475 55 P HA 0.024 nan 4.420 nan 0.000 0.269 55 P C -0.190 177.126 177.300 0.027 0.000 1.209 55 P CA -0.051 63.062 63.100 0.021 0.000 0.776 55 P CB 0.078 31.789 31.700 0.019 0.000 0.876 56 T N -0.223 114.347 114.554 0.027 0.000 2.899 56 T HA 0.459 4.808 4.350 -0.002 0.000 0.284 56 T C -2.167 172.550 174.700 0.029 0.000 1.004 56 T CA -1.939 60.181 62.100 0.033 0.000 1.043 56 T CB -0.069 68.818 68.868 0.032 0.000 1.013 56 T HN 0.289 nan 8.240 nan 0.000 0.518 57 P HA 0.277 nan 4.420 nan 0.000 0.276 57 P C -0.013 177.318 177.300 0.051 0.000 1.230 57 P CA -0.576 62.551 63.100 0.045 0.000 0.776 57 P CB 0.836 32.557 31.700 0.035 0.000 0.888 58 R N 1.422 121.970 120.500 0.081 0.000 2.541 58 R HA 0.244 4.583 4.340 -0.002 0.000 0.332 58 R C -0.582 175.808 176.300 0.150 0.000 0.951 58 R CA -0.405 55.748 56.100 0.089 0.000 1.136 58 R CB 0.276 30.622 30.300 0.077 0.000 1.449 58 R HN 0.416 nan 8.270 nan 0.000 0.531 59 Y N 1.330 121.639 120.300 0.015 0.000 2.457 59 Y HA 0.456 5.005 4.550 -0.002 0.000 0.343 59 Y C -1.589 174.322 175.900 0.019 0.000 0.994 59 Y CA -1.000 57.111 58.100 0.018 0.000 1.031 59 Y CB 2.426 40.896 38.460 0.017 0.000 1.246 59 Y HN 0.024 nan 8.280 nan 0.000 0.449 60 Q N 4.433 123.855 119.800 -0.631 0.000 2.274 60 Q HA 0.760 5.098 4.340 -0.002 0.000 0.268 60 Q C -1.666 173.943 176.000 -0.651 0.000 1.015 60 Q CA -0.551 54.983 55.803 -0.448 0.000 0.775 60 Q CB 1.961 30.581 28.738 -0.197 0.000 1.256 60 Q HN 0.890 nan 8.270 nan 0.000 0.442 61 A N 4.408 127.010 122.820 -0.365 0.000 2.388 61 A HA 0.713 5.031 4.320 -0.002 0.000 0.257 61 A C -0.915 176.634 177.584 -0.059 0.000 1.095 61 A CA -0.120 51.836 52.037 -0.134 0.000 0.791 61 A CB 0.256 19.314 19.000 0.097 0.000 1.029 61 A HN 0.744 nan 8.150 nan 0.000 0.489 62 L N 1.986 123.207 121.223 -0.003 0.000 2.376 62 L HA 0.404 4.743 4.340 -0.002 0.000 0.258 62 L C -1.786 175.086 176.870 0.002 0.000 1.013 62 L CA -1.906 52.946 54.840 0.020 0.000 0.822 62 L CB 2.048 44.164 42.059 0.095 0.000 1.388 62 L HN 0.425 nan 8.230 nan 0.000 0.413 63 P HA -0.132 nan 4.420 nan 0.000 0.216 63 P C 1.021 178.224 177.300 -0.163 0.000 1.154 63 P CA 1.465 64.519 63.100 -0.078 0.000 0.865 63 P CB 0.232 31.889 31.700 -0.071 0.000 0.789 64 L N -3.126 117.946 121.223 -0.253 0.000 2.818 64 L HA 0.432 4.771 4.340 -0.002 0.000 0.243 64 L C 1.223 177.819 176.870 -0.458 0.000 1.185 64 L CA 0.000 54.522 54.840 -0.531 0.000 0.988 64 L CB 0.055 41.526 42.059 -0.979 0.000 1.292 64 L HN 0.139 nan 8.230 nan 0.000 0.519 65 G N -0.102 108.667 108.800 -0.051 0.000 2.451 65 G HA2 0.083 4.042 3.960 -0.002 0.000 0.083 65 G HA3 0.083 4.042 3.960 -0.002 0.000 0.083 65 G C -1.004 174.009 174.900 0.188 0.000 1.107 65 G CA 0.219 45.439 45.100 0.200 0.000 1.117 65 G HN 0.192 nan 8.290 nan 0.000 0.454 66 S N -1.111 114.705 115.700 0.192 0.000 2.588 66 S HA 0.777 5.246 4.470 -0.002 0.000 0.269 66 S C -1.295 173.287 174.600 -0.030 0.000 1.157 66 S CA -0.177 58.009 58.200 -0.024 0.000 0.824 66 S CB 2.061 65.241 63.200 -0.034 0.000 1.126 66 S HN 1.745 nan 8.310 nan 0.000 0.464 67 I N 1.765 122.220 120.570 -0.191 0.000 2.582 67 I HA 0.722 4.891 4.170 -0.002 0.000 0.292 67 I C -1.879 174.158 176.117 -0.133 0.000 1.066 67 I CA -0.608 60.619 61.300 -0.122 0.000 1.053 67 I CB 1.911 39.837 38.000 -0.123 0.000 1.241 67 I HN 1.094 nan 8.210 nan 0.000 0.421 68 N N 3.227 121.928 118.700 0.002 0.000 2.396 68 N HA 0.433 5.172 4.740 -0.002 0.000 0.275 68 N C -1.746 173.808 175.510 0.074 0.000 1.218 68 N CA -0.679 52.422 53.050 0.086 0.000 0.812 68 N CB 2.215 40.851 38.487 0.247 0.000 1.592 68 N HN 0.264 nan 8.380 nan 0.000 0.480 69 S N 1.806 117.553 115.700 0.079 0.000 2.204 69 S HA 0.239 4.708 4.470 -0.002 0.000 0.147 69 S C 0.519 175.159 174.600 0.066 0.000 1.711 69 S CA -0.671 57.569 58.200 0.066 0.000 1.274 69 S CB -0.231 63.005 63.200 0.060 0.000 1.257 69 S HN 0.602 nan 8.310 nan 0.000 0.404 70 M N 1.449 121.092 119.600 0.072 0.000 2.159 70 M HA 0.127 4.605 4.480 -0.002 0.000 0.263 70 M C 1.837 178.160 176.300 0.037 0.000 1.063 70 M CA 1.647 56.982 55.300 0.058 0.000 1.110 70 M CB -1.677 30.952 32.600 0.049 0.000 1.374 70 M HN 0.901 nan 8.290 nan 0.000 0.411 71 G N 0.801 109.620 108.800 0.032 0.000 2.171 71 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.238 71 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.238 71 G C 0.325 175.235 174.900 0.017 0.000 1.039 71 G CA 0.148 45.261 45.100 0.022 0.000 0.759 71 G HN 0.518 nan 8.290 nan 0.000 0.501 72 L N -1.801 119.431 121.223 0.015 0.000 3.677 72 L HA -0.124 4.215 4.340 -0.002 0.000 0.464 72 L C -1.502 175.378 176.870 0.016 0.000 1.278 72 L CA 0.546 55.393 54.840 0.011 0.000 0.806 72 L CB -1.027 41.038 42.059 0.010 0.000 1.610 72 L HN 0.392 nan 8.230 nan 0.000 0.867 73 P HA 0.209 nan 4.420 nan 0.000 0.276 73 P C -0.691 176.621 177.300 0.019 0.000 1.243 73 P CA 0.231 63.337 63.100 0.011 0.000 0.768 73 P CB 1.070 32.772 31.700 0.002 0.000 0.856 74 N N 1.280 120.004 118.700 0.039 0.000 2.859 74 N HA 0.199 4.938 4.740 -0.002 0.000 0.250 74 N C 0.004 175.567 175.510 0.088 0.000 1.341 74 N CA -0.835 52.281 53.050 0.109 0.000 0.881 74 N CB 0.154 38.727 38.487 0.143 0.000 1.516 74 N HN -0.143 nan 8.380 nan 0.000 0.503 75 N N -0.216 118.527 118.700 0.072 0.000 2.521 75 N HA 0.218 4.957 4.740 -0.002 0.000 0.188 75 N C 0.244 175.725 175.510 -0.049 0.000 1.146 75 N CA 1.280 54.170 53.050 -0.265 0.000 0.893 75 N CB -0.324 37.467 38.487 -1.160 0.000 0.975 75 N HN 0.914 nan 8.380 nan 0.000 0.451 76 G N 0.261 109.187 108.800 0.211 0.000 2.690 76 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.686 76 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.686 76 G C 0.335 175.468 174.900 0.388 0.000 1.277 76 G CA -0.299 44.954 45.100 0.255 0.000 0.799 76 G HN 0.100 nan 8.290 nan 0.000 0.613 77 F N 1.093 121.184 119.950 0.235 0.000 2.091 77 F HA -0.084 4.442 4.527 -0.002 0.000 0.299 77 F C 2.248 178.172 175.800 0.207 0.000 1.103 77 F CA 2.761 60.907 58.000 0.244 0.000 1.228 77 F CB -0.178 38.905 39.000 0.138 0.000 0.984 77 F HN 0.515 nan 8.300 nan 0.000 0.477 78 D N -0.043 120.370 120.400 0.022 0.000 2.133 78 D HA -0.265 4.374 4.640 -0.002 0.000 0.195 78 D C 2.078 178.291 176.300 -0.144 0.000 0.997 78 D CA 1.775 55.702 54.000 -0.122 0.000 0.840 78 D CB -0.879 39.936 40.800 0.025 0.000 0.947 78 D HN 0.418 nan 8.370 nan 0.000 0.452 79 F N 0.164 119.976 119.950 -0.231 0.000 2.075 79 F HA -0.275 4.251 4.527 -0.002 0.000 0.297 79 F C 1.962 177.535 175.800 -0.378 0.000 1.113 79 F CA 1.445 59.235 58.000 -0.349 0.000 1.218 79 F CB -0.364 38.317 39.000 -0.531 0.000 0.984 79 F HN -0.037 nan 8.300 nan 0.000 0.472 80 Y N -0.396 119.970 120.300 0.110 0.000 2.314 80 Y HA -0.114 4.435 4.550 -0.002 0.000 0.293 80 Y C 2.122 177.959 175.900 -0.104 0.000 1.129 80 Y CA 1.002 59.128 58.100 0.043 0.000 1.201 80 Y CB -0.990 37.563 38.460 0.155 0.000 0.999 80 Y HN 0.164 nan 8.280 nan 0.000 0.541 81 L N 0.236 121.318 121.223 -0.235 0.000 2.017 81 L HA -0.142 4.196 4.340 -0.002 0.000 0.208 81 L C 2.423 179.181 176.870 -0.187 0.000 1.073 81 L CA 1.943 56.581 54.840 -0.335 0.000 0.745 81 L CB -0.995 40.612 42.059 -0.753 0.000 0.894 81 L HN 0.146 nan 8.230 nan 0.000 0.432 82 A N -1.463 121.223 122.820 -0.222 0.000 1.902 82 A HA -0.300 4.019 4.320 -0.002 0.000 0.217 82 A C 2.297 179.774 177.584 -0.178 0.000 1.181 82 A CA 1.859 53.781 52.037 -0.193 0.000 0.623 82 A CB -1.213 17.652 19.000 -0.225 0.000 0.818 82 A HN 0.637 nan 8.150 nan 0.000 0.443 83 Y N 0.660 120.759 120.300 -0.335 0.000 2.145 83 Y HA -0.126 4.422 4.550 -0.002 0.000 0.286 83 Y C 2.633 178.494 175.900 -0.066 0.000 1.145 83 Y CA 1.461 59.414 58.100 -0.245 0.000 1.148 83 Y CB -0.551 37.737 38.460 -0.287 0.000 0.981 83 Y HN 0.304 nan 8.280 nan 0.000 0.507 84 A N 0.417 123.206 122.820 -0.051 0.000 1.877 84 A HA -0.084 4.234 4.320 -0.002 0.000 0.216 84 A C 2.402 180.024 177.584 0.062 0.000 1.186 84 A CA 1.951 53.992 52.037 0.006 0.000 0.620 84 A CB -1.502 17.572 19.000 0.123 0.000 0.822 84 A HN 0.613 nan 8.150 nan 0.000 0.443 85 A N -1.401 121.414 122.820 -0.010 0.000 1.929 85 A HA -0.024 4.295 4.320 -0.002 0.000 0.216 85 A C 1.883 179.451 177.584 -0.028 0.000 1.176 85 A CA 1.717 53.747 52.037 -0.011 0.000 0.628 85 A CB -0.125 18.851 19.000 -0.039 0.000 0.816 85 A HN 0.403 nan 8.150 nan 0.000 0.444 86 E N -1.789 118.362 120.200 -0.082 0.000 2.536 86 E HA 0.079 4.428 4.350 -0.002 0.000 0.220 86 E C 1.591 178.114 176.600 -0.129 0.000 0.876 86 E CA 0.370 56.718 56.400 -0.086 0.000 1.190 86 E CB 0.220 29.872 29.700 -0.080 0.000 1.191 86 E HN 0.770 nan 8.360 nan 0.000 0.557 87 Q N -0.461 119.194 119.800 -0.241 0.000 2.442 87 Q HA 0.081 4.420 4.340 -0.002 0.000 0.228 87 Q C 0.502 176.240 176.000 -0.436 0.000 0.902 87 Q CA 0.020 55.647 55.803 -0.294 0.000 0.933 87 Q CB 0.383 28.986 28.738 -0.226 0.000 1.071 87 Q HN 0.131 nan 8.270 nan 0.000 0.562 88 H N 1.756 120.318 119.070 -0.847 0.000 2.886 88 H HA 0.024 4.579 4.556 -0.002 0.000 0.329 88 H C -0.782 174.261 175.328 -0.474 0.000 1.044 88 H CA -0.041 55.486 56.048 -0.868 0.000 1.456 88 H CB 0.539 29.621 29.762 -1.134 0.000 1.464 88 H HN -0.108 nan 8.280 nan 0.000 0.573 89 D N 4.465 124.263 120.400 -1.003 0.000 2.402 89 D HA -0.034 4.604 4.640 -0.002 0.000 0.235 89 D C 0.067 175.897 176.300 -0.784 0.000 1.226 89 D CA 0.044 53.655 54.000 -0.647 0.000 0.918 89 D CB -0.245 40.328 40.800 -0.377 0.000 1.043 89 D HN 0.605 nan 8.370 nan 0.000 0.506 90 Y N 1.502 121.600 120.300 -0.337 0.000 2.497 90 Y HA 0.034 4.582 4.550 -0.002 0.000 0.292 90 Y C 2.458 178.288 175.900 -0.116 0.000 1.137 90 Y CA 0.858 58.891 58.100 -0.110 0.000 1.285 90 Y CB 0.169 38.608 38.460 -0.034 0.000 0.991 90 Y HN 0.514 nan 8.280 nan 0.000 0.556 91 G N -0.191 108.601 108.800 -0.014 0.000 2.443 91 G HA2 -0.188 3.770 3.960 -0.002 0.000 0.219 91 G HA3 -0.188 3.770 3.960 -0.002 0.000 0.219 91 G C 1.635 176.501 174.900 -0.057 0.000 1.131 91 G CA 0.620 45.700 45.100 -0.034 0.000 0.775 91 G HN 0.320 nan 8.290 nan 0.000 0.547 92 K N -0.122 120.216 120.400 -0.102 0.000 2.044 92 K HA 0.121 4.439 4.320 -0.002 0.000 0.204 92 K C 0.696 177.274 176.600 -0.037 0.000 1.045 92 K CA 1.027 57.267 56.287 -0.077 0.000 0.951 92 K CB 0.080 32.516 32.500 -0.107 0.000 0.738 92 K HN 0.431 nan 8.250 nan 0.000 0.443 93 K N -0.455 119.937 120.400 -0.013 0.000 2.625 93 K HA 0.312 4.631 4.320 -0.002 0.000 0.284 93 K C -3.324 173.334 176.600 0.097 0.000 0.984 93 K CA -1.842 54.461 56.287 0.027 0.000 0.865 93 K CB 1.665 34.207 32.500 0.070 0.000 1.468 93 K HN -0.303 nan 8.250 nan 0.000 0.407 94 P HA 0.114 nan 4.420 nan 0.000 0.271 94 P C -1.177 176.111 177.300 -0.021 0.000 1.233 94 P CA -0.581 62.501 63.100 -0.030 0.000 0.789 94 P CB 0.378 31.895 31.700 -0.305 0.000 0.951 95 L N 2.124 123.251 121.223 -0.160 0.000 2.385 95 L HA 0.578 4.917 4.340 -0.002 0.000 0.273 95 L C -1.565 175.202 176.870 -0.173 0.000 0.990 95 L CA -0.430 54.255 54.840 -0.257 0.000 0.821 95 L CB 0.659 42.312 42.059 -0.676 0.000 1.279 95 L HN 0.119 nan 8.230 nan 0.000 0.412 96 F N 4.984 124.985 119.950 0.085 0.000 2.450 96 F HA 0.575 5.100 4.527 -0.002 0.000 0.332 96 F C -0.244 175.628 175.800 0.120 0.000 1.093 96 F CA -0.461 57.634 58.000 0.159 0.000 1.003 96 F CB 1.786 40.903 39.000 0.195 0.000 1.151 96 F HN 0.384 nan 8.300 nan 0.000 0.474 97 L N 2.804 124.217 121.223 0.316 0.000 2.298 97 L HA 0.505 4.843 4.340 -0.002 0.000 0.284 97 L C -0.228 176.754 176.870 0.187 0.000 1.013 97 L CA -0.256 54.712 54.840 0.214 0.000 0.824 97 L CB 1.208 43.393 42.059 0.210 0.000 1.221 97 L HN 0.604 nan 8.230 nan 0.000 0.418 98 S N 6.325 122.084 115.700 0.098 0.000 2.513 98 S HA 0.504 4.973 4.470 -0.002 0.000 0.276 98 S C -0.398 174.210 174.600 0.014 0.000 1.254 98 S CA -0.627 57.605 58.200 0.054 0.000 1.053 98 S CB 0.619 63.827 63.200 0.014 0.000 0.958 98 S HN 0.732 nan 8.310 nan 0.000 0.491 99 M N 4.825 124.426 119.600 0.002 0.000 2.321 99 M HA 0.464 4.943 4.480 -0.002 0.000 0.315 99 M C -0.830 175.440 176.300 -0.050 0.000 1.052 99 M CA -0.251 55.037 55.300 -0.020 0.000 0.936 99 M CB 1.787 34.344 32.600 -0.072 0.000 1.639 99 M HN 0.592 nan 8.290 nan 0.000 0.433 100 S N 3.678 119.355 115.700 -0.039 0.000 2.235 100 S HA 0.454 4.923 4.470 -0.002 0.000 0.152 100 S C -0.070 174.505 174.600 -0.041 0.000 1.649 100 S CA -0.473 57.701 58.200 -0.042 0.000 1.277 100 S CB 0.120 63.303 63.200 -0.028 0.000 1.299 100 S HN 1.001 nan 8.310 nan 0.000 0.388 101 G N 1.471 110.231 108.800 -0.067 0.000 2.414 101 G HA2 0.288 4.247 3.960 -0.002 0.000 0.236 101 G HA3 0.288 4.247 3.960 -0.002 0.000 0.236 101 G C 0.711 175.582 174.900 -0.049 0.000 1.293 101 G CA -0.397 44.663 45.100 -0.066 0.000 0.869 101 G HN 0.686 nan 8.290 nan 0.000 0.556 102 L N 1.215 122.417 121.223 -0.035 0.000 2.599 102 L HA 0.177 4.516 4.340 -0.002 0.000 0.230 102 L C 1.288 178.139 176.870 -0.032 0.000 1.141 102 L CA 0.396 55.220 54.840 -0.027 0.000 0.877 102 L CB -0.714 41.336 42.059 -0.016 0.000 1.009 102 L HN 0.605 nan 8.230 nan 0.000 0.447 103 S N -2.461 113.214 115.700 -0.042 0.000 2.596 103 S HA 0.277 4.746 4.470 -0.002 0.000 0.270 103 S C 0.358 174.923 174.600 -0.058 0.000 1.155 103 S CA -0.805 57.370 58.200 -0.042 0.000 0.827 103 S CB 1.605 64.785 63.200 -0.034 0.000 1.130 103 S HN 0.061 nan 8.310 nan 0.000 0.467 104 M N 1.043 120.611 119.600 -0.053 0.000 2.108 104 M HA -0.087 4.392 4.480 -0.002 0.000 0.261 104 M C 2.314 178.570 176.300 -0.072 0.000 1.066 104 M CA 1.652 56.913 55.300 -0.065 0.000 1.107 104 M CB -0.319 32.252 32.600 -0.048 0.000 1.356 104 M HN 0.895 nan 8.290 nan 0.000 0.406 105 R N 0.241 120.708 120.500 -0.056 0.000 2.091 105 R HA -0.188 4.151 4.340 -0.002 0.000 0.238 105 R C 1.809 178.063 176.300 -0.077 0.000 1.136 105 R CA 2.145 58.212 56.100 -0.055 0.000 0.959 105 R CB -0.297 29.980 30.300 -0.038 0.000 0.856 105 R HN 0.565 nan 8.270 nan 0.000 0.437 106 E N -0.088 120.064 120.200 -0.080 0.000 2.051 106 E HA -0.173 4.176 4.350 -0.002 0.000 0.192 106 E C 1.859 178.362 176.600 -0.161 0.000 0.991 106 E CA 1.106 57.445 56.400 -0.102 0.000 0.799 106 E CB -0.106 29.547 29.700 -0.078 0.000 0.748 106 E HN 0.391 nan 8.360 nan 0.000 0.449 107 N N 0.607 119.212 118.700 -0.158 0.000 2.069 107 N HA -0.140 4.599 4.740 -0.002 0.000 0.191 107 N C 2.020 177.394 175.510 -0.227 0.000 1.031 107 N CA 0.904 53.827 53.050 -0.212 0.000 0.852 107 N CB -0.451 37.920 38.487 -0.193 0.000 1.018 107 N HN 0.003 nan 8.380 nan 0.000 0.423 108 V N 2.073 121.890 119.914 -0.163 0.000 2.287 108 V HA -0.183 3.935 4.120 -0.002 0.000 0.248 108 V C 2.261 178.280 176.094 -0.126 0.000 1.053 108 V CA 1.571 63.794 62.300 -0.128 0.000 1.027 108 V CB -0.361 31.415 31.823 -0.079 0.000 0.646 108 V HN 0.246 nan 8.190 nan 0.000 0.447 109 E N -0.543 119.576 120.200 -0.134 0.000 2.106 109 E HA -0.148 4.200 4.350 -0.002 0.000 0.192 109 E C 2.179 178.649 176.600 -0.217 0.000 0.984 109 E CA 1.271 57.596 56.400 -0.125 0.000 0.806 109 E CB -0.298 29.346 29.700 -0.094 0.000 0.750 109 E HN 0.568 nan 8.360 nan 0.000 0.458 110 M N -0.230 119.130 119.600 -0.400 0.000 2.132 110 M HA -0.157 4.322 4.480 -0.002 0.000 0.263 110 M C 2.565 178.560 176.300 -0.507 0.000 1.065 110 M CA 1.068 55.855 55.300 -0.855 0.000 1.122 110 M CB -0.336 31.591 32.600 -1.122 0.000 1.365 110 M HN 0.136 nan 8.290 nan 0.000 0.411 111 C N 0.576 119.691 119.300 -0.307 0.000 2.425 111 C HA -0.124 4.335 4.460 -0.002 0.000 0.277 111 C C 2.596 177.664 174.990 0.130 0.000 1.280 111 C CA 0.842 59.775 59.018 -0.140 0.000 1.744 111 C CB -0.899 26.677 27.740 -0.274 0.000 1.989 111 C HN 0.498 nan 8.230 nan 0.000 0.491 112 K N 0.408 120.837 120.400 0.050 0.000 2.074 112 K HA -0.194 4.125 4.320 -0.002 0.000 0.209 112 K C 2.213 178.895 176.600 0.138 0.000 1.048 112 K CA 1.605 57.947 56.287 0.091 0.000 0.926 112 K CB -0.221 32.301 32.500 0.037 0.000 0.713 112 K HN 0.561 nan 8.250 nan 0.000 0.444 113 R N 0.181 120.771 120.500 0.149 0.000 2.119 113 R HA -0.037 4.302 4.340 -0.002 0.000 0.222 113 R C 2.277 178.783 176.300 0.343 0.000 1.088 113 R CA 0.495 56.746 56.100 0.251 0.000 0.984 113 R CB -0.235 30.284 30.300 0.366 0.000 0.884 113 R HN 0.084 nan 8.270 nan 0.000 0.447 114 L N 1.101 122.584 121.223 0.433 0.000 2.141 114 L HA -0.009 4.330 4.340 -0.002 0.000 0.209 114 L C 2.199 179.300 176.870 0.385 0.000 1.094 114 L CA 1.476 56.591 54.840 0.458 0.000 0.763 114 L CB -0.556 41.779 42.059 0.460 0.000 0.908 114 L HN 0.111 nan 8.230 nan 0.000 0.437 115 A N -0.017 123.041 122.820 0.396 0.000 1.896 115 A HA -0.306 4.012 4.320 -0.002 0.000 0.220 115 A C 2.496 180.195 177.584 0.193 0.000 1.206 115 A CA 2.564 54.753 52.037 0.253 0.000 0.647 115 A CB -1.387 17.707 19.000 0.157 0.000 0.828 115 A HN 0.592 nan 8.150 nan 0.000 0.455 116 A N -1.016 121.891 122.820 0.146 0.000 1.902 116 A HA 0.014 4.333 4.320 -0.002 0.000 0.217 116 A C 2.248 179.862 177.584 0.050 0.000 1.181 116 A CA 1.904 53.995 52.037 0.092 0.000 0.623 116 A CB -0.935 18.108 19.000 0.072 0.000 0.818 116 A HN 0.497 nan 8.150 nan 0.000 0.443 117 V N -0.176 119.773 119.914 0.057 0.000 2.427 117 V HA -0.202 3.917 4.120 -0.002 0.000 0.248 117 V C 3.030 179.096 176.094 -0.048 0.000 1.051 117 V CA 1.728 64.037 62.300 0.014 0.000 1.048 117 V CB -1.282 30.568 31.823 0.045 0.000 0.666 117 V HN 0.611 nan 8.190 nan 0.000 0.456 118 A N 0.140 122.915 122.820 -0.076 0.000 1.883 118 A HA -0.253 4.066 4.320 -0.002 0.000 0.217 118 A C 2.418 179.780 177.584 -0.370 0.000 1.186 118 A CA 2.687 54.547 52.037 -0.295 0.000 0.624 118 A CB -1.071 17.576 19.000 -0.588 0.000 0.822 118 A HN 0.501 nan 8.150 nan 0.000 0.444 119 T N -0.070 114.354 114.554 -0.217 0.000 2.674 119 T HA -0.151 4.198 4.350 -0.002 0.000 0.265 119 T C 1.799 176.461 174.700 -0.064 0.000 1.039 119 T CA 1.807 63.909 62.100 0.004 0.000 1.150 119 T CB -0.271 68.676 68.868 0.132 0.000 0.864 119 T HN 0.675 nan 8.240 nan 0.000 0.427 120 E N 0.141 120.295 120.200 -0.077 0.000 2.112 120 E HA -0.019 4.329 4.350 -0.002 0.000 0.190 120 E C 2.087 178.578 176.600 -0.182 0.000 0.979 120 E CA 0.665 57.007 56.400 -0.097 0.000 0.814 120 E CB 0.187 29.848 29.700 -0.065 0.000 0.762 120 E HN 0.186 nan 8.360 nan 0.000 0.460 121 K N -1.574 118.672 120.400 -0.257 0.000 2.435 121 K HA 0.177 4.495 4.320 -0.002 0.000 0.199 121 K C 1.127 177.266 176.600 -0.768 0.000 1.153 121 K CA 0.797 56.772 56.287 -0.521 0.000 0.974 121 K CB 1.662 33.921 32.500 -0.402 0.000 0.997 121 K HN 0.222 nan 8.250 nan 0.000 0.547 122 G N 1.876 110.436 108.800 -0.400 0.000 2.175 122 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.244 122 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.244 122 G C 0.231 175.065 174.900 -0.111 0.000 0.982 122 G CA 0.303 45.236 45.100 -0.279 0.000 0.641 122 G HN 0.169 nan 8.290 nan 0.000 0.527 123 V N 1.129 121.046 119.914 0.004 0.000 2.720 123 V HA 0.351 4.469 4.120 -0.002 0.000 0.307 123 V C 0.747 176.871 176.094 0.050 0.000 1.071 123 V CA 0.711 63.090 62.300 0.131 0.000 1.199 123 V CB 0.493 32.429 31.823 0.189 0.000 0.900 123 V HN 0.314 nan 8.190 nan 0.000 0.494 124 I N 6.949 127.525 120.570 0.011 0.000 2.378 124 I HA 0.316 4.485 4.170 -0.002 0.000 0.291 124 I C -0.310 176.013 176.117 0.344 0.000 0.992 124 I CA -0.785 60.589 61.300 0.123 0.000 1.154 124 I CB 1.627 39.570 38.000 -0.095 0.000 1.315 124 I HN 0.529 nan 8.210 nan 0.000 0.448 125 L N 6.876 128.333 121.223 0.391 0.000 2.462 125 L HA 0.175 4.514 4.340 -0.002 0.000 0.272 125 L C 0.179 177.301 176.870 0.418 0.000 1.166 125 L CA 0.639 55.650 54.840 0.285 0.000 0.880 125 L CB 0.245 42.283 42.059 -0.034 0.000 1.142 125 L HN 0.623 nan 8.230 nan 0.000 0.473 126 E N 5.031 125.450 120.200 0.365 0.000 2.102 126 E HA 0.251 4.600 4.350 -0.002 0.000 0.263 126 E C -1.391 175.250 176.600 0.069 0.000 0.894 126 E CA -0.917 55.636 56.400 0.256 0.000 0.746 126 E CB 1.049 30.959 29.700 0.350 0.000 1.129 126 E HN 0.634 nan 8.360 nan 0.000 0.416 127 L N 5.629 126.847 121.223 -0.008 0.000 2.278 127 L HA 0.271 4.610 4.340 -0.002 0.000 0.287 127 L C -0.402 176.436 176.870 -0.054 0.000 1.072 127 L CA -0.240 54.555 54.840 -0.076 0.000 0.819 127 L CB 0.681 42.655 42.059 -0.141 0.000 1.176 127 L HN 0.425 nan 8.230 nan 0.000 0.435 128 N N 5.710 124.380 118.700 -0.050 0.000 2.406 128 N HA 0.164 4.903 4.740 -0.002 0.000 0.265 128 N C -0.558 174.924 175.510 -0.047 0.000 1.203 128 N CA 0.089 53.115 53.050 -0.040 0.000 0.945 128 N CB 0.134 38.603 38.487 -0.030 0.000 1.165 128 N HN 0.655 nan 8.380 nan 0.000 0.485 144 F N 0.868 120.865 119.950 0.079 0.000 2.325 144 F HA 0.015 4.541 4.527 -0.002 0.000 0.299 144 F C 2.089 177.923 175.800 0.056 0.000 1.090 144 F CA 0.509 58.548 58.000 0.064 0.000 1.392 144 F CB -0.060 38.957 39.000 0.029 0.000 1.053 144 F HN 0.307 nan 8.300 nan 0.000 0.521 145 D N 0.381 120.895 120.400 0.190 0.000 2.084 145 D HA -0.156 4.483 4.640 -0.002 0.000 0.194 145 D C 2.421 178.780 176.300 0.099 0.000 0.990 145 D CA 1.570 55.646 54.000 0.126 0.000 0.826 145 D CB -0.507 40.343 40.800 0.083 0.000 0.971 145 D HN 0.257 nan 8.370 nan 0.000 0.453 146 A N 1.214 124.075 122.820 0.067 0.000 1.933 146 A HA -0.182 4.137 4.320 -0.002 0.000 0.218 146 A C 2.210 179.821 177.584 0.045 0.000 1.175 146 A CA 1.568 53.629 52.037 0.040 0.000 0.628 146 A CB -0.616 18.391 19.000 0.013 0.000 0.814 146 A HN 0.200 nan 8.150 nan 0.000 0.444 147 M N -0.873 118.777 119.600 0.083 0.000 2.067 147 M HA -0.177 4.302 4.480 -0.002 0.000 0.260 147 M C 2.372 178.705 176.300 0.055 0.000 1.069 147 M CA 2.200 57.552 55.300 0.087 0.000 1.117 147 M CB -0.206 32.514 32.600 0.199 0.000 1.334 147 M HN 0.481 nan 8.290 nan 0.000 0.407 148 R N -0.124 120.463 120.500 0.144 0.000 2.083 148 R HA -0.259 4.079 4.340 -0.002 0.000 0.237 148 R C 2.255 178.636 176.300 0.134 0.000 1.137 148 R CA 2.417 58.648 56.100 0.218 0.000 0.951 148 R CB -0.539 29.928 30.300 0.279 0.000 0.851 148 R HN 0.602 nan 8.270 nan 0.000 0.434 149 Q N -0.153 119.704 119.800 0.095 0.000 2.096 149 Q HA -0.234 4.105 4.340 -0.002 0.000 0.204 149 Q C 2.292 178.292 176.000 0.000 0.000 0.982 149 Q CA 2.103 57.943 55.803 0.062 0.000 0.850 149 Q CB -0.315 28.451 28.738 0.047 0.000 0.901 149 Q HN 0.524 nan 8.270 nan 0.000 0.422 150 C N -0.111 119.166 119.300 -0.038 0.000 2.432 150 C HA -0.072 4.387 4.460 -0.002 0.000 0.277 150 C C 2.496 177.393 174.990 -0.155 0.000 1.249 150 C CA 0.703 59.671 59.018 -0.083 0.000 1.725 150 C CB -1.106 26.587 27.740 -0.078 0.000 2.028 150 C HN 0.644 nan 8.230 nan 0.000 0.477 151 L N 0.389 121.439 121.223 -0.287 0.000 2.083 151 L HA -0.118 4.220 4.340 -0.002 0.000 0.209 151 L C 2.749 179.354 176.870 -0.442 0.000 1.083 151 L CA 2.006 56.510 54.840 -0.559 0.000 0.752 151 L CB -0.940 40.331 42.059 -1.313 0.000 0.899 151 L HN 0.394 nan 8.230 nan 0.000 0.433 152 T N -0.124 114.327 114.554 -0.172 0.000 2.708 152 T HA -0.172 4.177 4.350 -0.002 0.000 0.266 152 T C 2.033 176.785 174.700 0.086 0.000 1.037 152 T CA 1.373 63.586 62.100 0.188 0.000 1.146 152 T CB -0.253 68.767 68.868 0.253 0.000 0.865 152 T HN 0.447 nan 8.240 nan 0.000 0.435 153 A N 0.910 123.740 122.820 0.016 0.000 1.902 153 A HA -0.036 4.283 4.320 -0.002 0.000 0.217 153 A C 2.599 180.169 177.584 -0.023 0.000 1.181 153 A CA 1.331 53.367 52.037 -0.001 0.000 0.623 153 A CB -1.012 17.973 19.000 -0.025 0.000 0.818 153 A HN 0.345 nan 8.150 nan 0.000 0.443 154 V N -0.108 119.760 119.914 -0.077 0.000 2.307 154 V HA -0.208 3.911 4.120 -0.002 0.000 0.245 154 V C 2.760 178.855 176.094 0.001 0.000 1.045 154 V CA 2.312 64.529 62.300 -0.137 0.000 1.024 154 V CB -0.818 30.796 31.823 -0.348 0.000 0.651 154 V HN 0.556 nan 8.190 nan 0.000 0.449 155 S N -0.775 114.992 115.700 0.113 0.000 2.400 155 S HA -0.256 4.213 4.470 -0.002 0.000 0.232 155 S C 1.936 176.641 174.600 0.175 0.000 1.025 155 S CA 1.554 59.908 58.200 0.256 0.000 0.993 155 S CB -0.295 63.108 63.200 0.338 0.000 0.808 155 S HN 0.665 nan 8.310 nan 0.000 0.478 156 E N 0.281 120.552 120.200 0.119 0.000 2.110 156 E HA -0.117 4.232 4.350 -0.002 0.000 0.193 156 E C 1.848 178.488 176.600 0.067 0.000 0.988 156 E CA 1.489 57.939 56.400 0.084 0.000 0.804 156 E CB 0.115 29.852 29.700 0.062 0.000 0.745 156 E HN 0.547 nan 8.360 nan 0.000 0.458 157 V N -2.608 117.351 119.914 0.074 0.000 3.645 157 V HA 0.169 4.288 4.120 -0.002 0.000 0.275 157 V C -0.048 176.123 176.094 0.128 0.000 1.356 157 V CA -0.315 62.027 62.300 0.071 0.000 1.051 157 V CB -0.036 31.814 31.823 0.046 0.000 0.828 157 V HN 0.092 nan 8.190 nan 0.000 0.441 158 Y N 4.149 124.444 120.300 -0.008 0.000 2.464 158 Y HA 0.678 5.227 4.550 -0.002 0.000 0.326 158 Y C -2.566 173.359 175.900 0.041 0.000 0.969 158 Y CA -2.929 55.182 58.100 0.018 0.000 1.270 158 Y CB 2.300 40.722 38.460 -0.063 0.000 1.103 158 Y HN 0.106 nan 8.280 nan 0.000 0.491 159 P HA 0.158 nan 4.420 nan 0.000 0.220 159 P C -1.018 175.854 177.300 -0.714 0.000 1.793 159 P CA 0.714 63.574 63.100 -0.399 0.000 0.917 159 P CB -0.053 31.412 31.700 -0.392 0.000 1.755 160 H N -1.243 117.676 119.070 -0.252 0.000 2.985 160 H HA 0.249 4.803 4.556 -0.002 0.000 0.360 160 H C 0.231 175.691 175.328 0.220 0.000 1.221 160 H CA -0.567 55.411 56.048 -0.118 0.000 1.121 160 H CB 1.977 31.536 29.762 -0.338 0.000 1.854 160 H HN 0.028 nan 8.280 nan 0.000 0.551 161 S N 1.197 117.107 115.700 0.350 0.000 2.579 161 S HA 0.458 4.927 4.470 -0.002 0.000 0.275 161 S C -0.182 174.729 174.600 0.518 0.000 1.345 161 S CA -0.336 58.050 58.200 0.309 0.000 1.031 161 S CB -0.092 63.234 63.200 0.211 0.000 0.892 161 S HN 0.487 nan 8.310 nan 0.000 0.529 162 F N -1.505 118.560 119.950 0.191 0.000 2.789 162 F HA 0.915 5.441 4.527 -0.002 0.000 0.319 162 F C -0.100 175.478 175.800 -0.369 0.000 1.168 162 F CA -0.995 57.057 58.000 0.086 0.000 0.934 162 F CB 0.936 39.978 39.000 0.069 0.000 1.375 162 F HN 0.850 nan 8.300 nan 0.000 0.480 163 G N -0.203 108.133 108.800 -0.774 0.000 2.630 163 G HA2 0.674 4.633 3.960 -0.002 0.000 0.296 163 G HA3 0.674 4.633 3.960 -0.002 0.000 0.296 163 G C -1.740 172.715 174.900 -0.743 0.000 1.285 163 G CA -0.727 43.258 45.100 -1.858 0.000 0.958 163 G HN 1.408 nan 8.290 nan 0.000 0.479 164 V N -1.752 117.777 119.914 -0.640 0.000 2.604 164 V HA 0.790 4.908 4.120 -0.002 0.000 0.305 164 V C -0.573 175.389 176.094 -0.220 0.000 1.043 164 V CA -1.466 60.671 62.300 -0.271 0.000 0.888 164 V CB 1.556 33.264 31.823 -0.191 0.000 0.995 164 V HN 0.680 nan 8.190 nan 0.000 0.429 165 K N 5.366 125.698 120.400 -0.113 0.000 2.248 165 K HA 0.615 4.933 4.320 -0.002 0.000 0.281 165 K C -0.458 176.095 176.600 -0.078 0.000 1.054 165 K CA -0.325 55.922 56.287 -0.068 0.000 0.903 165 K CB 0.918 33.406 32.500 -0.020 0.000 1.077 165 K HN 0.783 nan 8.250 nan 0.000 0.474 166 M N 6.184 125.722 119.600 -0.103 0.000 2.472 166 M HA 0.424 4.903 4.480 -0.002 0.000 0.331 166 M C -2.228 173.998 176.300 -0.123 0.000 1.170 166 M CA -2.840 52.394 55.300 -0.110 0.000 1.009 166 M CB 1.089 33.579 32.600 -0.184 0.000 1.672 166 M HN 0.506 nan 8.290 nan 0.000 0.453 167 P HA 0.325 nan 4.420 nan 0.000 0.276 167 P C -2.749 174.314 177.300 -0.395 0.000 1.252 167 P CA -1.299 61.663 63.100 -0.231 0.000 0.802 167 P CB -0.501 31.052 31.700 -0.244 0.000 1.035 168 P HA 0.155 nan 4.420 nan 0.000 0.271 168 P C -0.982 175.863 177.300 -0.760 0.000 1.218 168 P CA 0.391 63.243 63.100 -0.414 0.000 0.780 168 P CB 0.264 31.747 31.700 -0.360 0.000 0.901 169 Y N 0.466 120.604 120.300 -0.270 0.000 2.567 169 Y HA 0.441 4.989 4.550 -0.002 0.000 0.333 169 Y C 0.935 176.344 175.900 -0.819 0.000 1.106 169 Y CA -0.514 57.366 58.100 -0.366 0.000 1.157 169 Y CB 1.225 39.669 38.460 -0.027 0.000 1.277 169 Y HN 0.209 nan 8.280 nan 0.000 0.490 170 F N -0.368 119.535 119.950 -0.079 0.000 2.825 170 F HA 0.234 4.759 4.527 -0.002 0.000 0.322 170 F C -0.899 174.810 175.800 -0.152 0.000 1.127 170 F CA -0.623 57.333 58.000 -0.074 0.000 1.164 170 F CB 0.628 39.609 39.000 -0.032 0.000 1.101 170 F HN 0.468 nan 8.300 nan 0.000 0.529 171 D N -2.873 117.365 120.400 -0.270 0.000 2.622 171 D HA 0.224 4.863 4.640 -0.002 0.000 0.255 171 D C 0.133 176.284 176.300 -0.249 0.000 1.246 171 D CA -0.684 53.247 54.000 -0.115 0.000 0.795 171 D CB 0.231 41.067 40.800 0.061 0.000 1.369 171 D HN -0.268 nan 8.370 nan 0.000 0.425 172 F N 0.497 120.339 119.950 -0.180 0.000 2.234 172 F HA 0.135 4.660 4.527 -0.002 0.000 0.299 172 F C 2.623 178.390 175.800 -0.055 0.000 1.087 172 F CA 1.049 59.044 58.000 -0.008 0.000 1.340 172 F CB -0.997 38.055 39.000 0.086 0.000 1.031 172 F HN 0.637 nan 8.300 nan 0.000 0.500 173 A N -0.411 122.492 122.820 0.139 0.000 1.908 173 A HA -0.257 4.062 4.320 -0.002 0.000 0.218 173 A C 1.921 179.444 177.584 -0.102 0.000 1.181 173 A CA 2.216 54.267 52.037 0.024 0.000 0.627 173 A CB -1.082 17.947 19.000 0.048 0.000 0.818 173 A HN 0.432 nan 8.150 nan 0.000 0.445 174 H N -1.993 117.001 119.070 -0.127 0.000 2.403 174 H HA 0.056 4.611 4.556 -0.002 0.000 0.298 174 H C 1.726 176.814 175.328 -0.400 0.000 1.059 174 H CA 1.581 57.515 56.048 -0.190 0.000 1.363 174 H CB -0.268 29.471 29.762 -0.040 0.000 1.410 174 H HN 0.489 nan 8.280 nan 0.000 0.528 175 F N 1.155 120.980 119.950 -0.208 0.000 2.095 175 F HA -0.211 4.314 4.527 -0.002 0.000 0.298 175 F C 2.091 177.578 175.800 -0.522 0.000 1.104 175 F CA 1.205 58.890 58.000 -0.525 0.000 1.232 175 F CB -0.730 37.920 39.000 -0.583 0.000 0.987 175 F HN 0.180 nan 8.300 nan 0.000 0.475 176 D N 0.011 120.307 120.400 -0.173 0.000 2.097 176 D HA -0.142 4.496 4.640 -0.002 0.000 0.195 176 D C 2.391 178.517 176.300 -0.289 0.000 0.989 176 D CA 1.624 55.501 54.000 -0.205 0.000 0.827 176 D CB -0.734 39.988 40.800 -0.131 0.000 0.966 176 D HN 0.217 nan 8.370 nan 0.000 0.456 177 A N 1.061 123.622 122.820 -0.432 0.000 1.877 177 A HA -0.053 4.266 4.320 -0.002 0.000 0.216 177 A C 2.318 179.401 177.584 -0.835 0.000 1.186 177 A CA 2.420 54.039 52.037 -0.697 0.000 0.620 177 A CB -0.786 17.599 19.000 -1.026 0.000 0.822 177 A HN 0.243 nan 8.150 nan 0.000 0.443 178 A N -0.163 122.169 122.820 -0.813 0.000 1.877 178 A HA 0.170 4.489 4.320 -0.002 0.000 0.216 178 A C 2.529 180.141 177.584 0.046 0.000 1.186 178 A CA 2.143 53.997 52.037 -0.304 0.000 0.620 178 A CB -1.093 17.929 19.000 0.037 0.000 0.822 178 A HN 1.085 nan 8.150 nan 0.000 0.443 179 A N -0.533 122.318 122.820 0.052 0.000 1.908 179 A HA -0.205 4.113 4.320 -0.002 0.000 0.218 179 A C 2.083 179.663 177.584 -0.006 0.000 1.181 179 A CA 1.903 53.992 52.037 0.088 0.000 0.627 179 A CB -0.503 18.443 19.000 -0.090 0.000 0.818 179 A HN 0.533 nan 8.150 nan 0.000 0.445 180 E N 0.264 120.405 120.200 -0.100 0.000 2.058 180 E HA -0.188 4.161 4.350 -0.002 0.000 0.194 180 E C 1.930 178.500 176.600 -0.051 0.000 0.997 180 E CA 1.553 57.894 56.400 -0.098 0.000 0.801 180 E CB -0.298 29.316 29.700 -0.143 0.000 0.746 180 E HN 0.656 nan 8.360 nan 0.000 0.450 181 I N 0.793 121.346 120.570 -0.030 0.000 2.142 181 I HA -0.310 3.859 4.170 -0.002 0.000 0.240 181 I C 2.632 178.889 176.117 0.233 0.000 1.078 181 I CA 0.888 62.253 61.300 0.108 0.000 1.343 181 I CB -0.269 37.816 38.000 0.142 0.000 1.046 181 I HN 0.096 nan 8.210 nan 0.000 0.405 182 L N 0.367 121.694 121.223 0.174 0.000 2.083 182 L HA -0.223 4.115 4.340 -0.002 0.000 0.209 182 L C 2.087 179.037 176.870 0.134 0.000 1.083 182 L CA 1.156 56.102 54.840 0.176 0.000 0.752 182 L CB -0.805 41.304 42.059 0.083 0.000 0.899 182 L HN 0.330 nan 8.230 nan 0.000 0.433 183 N N 0.200 118.929 118.700 0.049 0.000 2.443 183 N HA -0.157 4.581 4.740 -0.002 0.000 0.184 183 N C 1.527 176.987 175.510 -0.083 0.000 1.037 183 N CA 0.847 53.886 53.050 -0.019 0.000 0.896 183 N CB -0.092 38.370 38.487 -0.043 0.000 0.959 183 N HN 0.474 nan 8.380 nan 0.000 0.442 184 E N -0.782 119.330 120.200 -0.146 0.000 2.347 184 E HA -0.032 4.317 4.350 -0.002 0.000 0.196 184 E C -0.463 175.743 176.600 -0.657 0.000 1.008 184 E CA 0.487 56.620 56.400 -0.445 0.000 0.852 184 E CB 0.058 29.355 29.700 -0.670 0.000 0.783 184 E HN 0.267 nan 8.360 nan 0.000 0.505 185 F N -0.002 119.919 119.950 -0.048 0.000 2.434 185 F HA 0.264 4.790 4.527 -0.002 0.000 0.367 185 F C -1.931 173.807 175.800 -0.103 0.000 1.093 185 F CA -2.522 55.443 58.000 -0.058 0.000 1.085 185 F CB 1.610 40.577 39.000 -0.054 0.000 1.322 185 F HN -0.146 nan 8.300 nan 0.000 0.452 186 P HA -0.143 nan 4.420 nan 0.000 0.218 186 P C 1.284 178.567 177.300 -0.028 0.000 1.149 186 P CA 1.357 64.453 63.100 -0.007 0.000 0.817 186 P CB 0.246 31.943 31.700 -0.006 0.000 0.785 187 K N -0.661 119.732 120.400 -0.011 0.000 2.209 187 K HA -0.022 4.297 4.320 -0.002 0.000 0.204 187 K C 0.259 176.589 176.600 -0.449 0.000 1.048 187 K CA 0.555 56.792 56.287 -0.084 0.000 0.940 187 K CB -0.388 32.180 32.500 0.113 0.000 0.729 187 K HN 0.002 nan 8.250 nan 0.000 0.451 188 V N 2.969 122.561 119.914 -0.537 0.000 2.364 188 V HA -0.023 4.096 4.120 -0.002 0.000 0.252 188 V C 0.870 176.750 176.094 -0.357 0.000 1.075 188 V CA 0.418 62.298 62.300 -0.699 0.000 1.033 188 V CB 0.762 32.284 31.823 -0.501 0.000 1.116 188 V HN 0.244 nan 8.190 nan 0.000 0.488 189 Q N 3.452 123.072 119.800 -0.299 0.000 2.396 189 Q HA 0.226 4.565 4.340 -0.002 0.000 0.209 189 Q C 0.150 176.167 176.000 0.027 0.000 0.906 189 Q CA 0.488 56.255 55.803 -0.060 0.000 0.927 189 Q CB 0.797 29.580 28.738 0.074 0.000 1.069 189 Q HN 0.810 nan 8.270 nan 0.000 0.523 190 F N -1.606 118.197 119.950 -0.245 0.000 2.613 190 F HA 0.706 5.232 4.527 -0.002 0.000 0.310 190 F C -1.084 174.484 175.800 -0.385 0.000 1.085 190 F CA -1.556 56.218 58.000 -0.377 0.000 0.945 190 F CB 1.155 39.690 39.000 -0.776 0.000 1.298 190 F HN -0.264 nan 8.300 nan 0.000 0.455 191 I N 1.953 122.403 120.570 -0.201 0.000 2.447 191 I HA 0.351 4.520 4.170 -0.002 0.000 0.287 191 I C -0.876 175.177 176.117 -0.107 0.000 1.023 191 I CA -0.697 60.452 61.300 -0.252 0.000 1.083 191 I CB 2.420 40.257 38.000 -0.272 0.000 1.245 191 I HN 0.673 nan 8.210 nan 0.000 0.434 192 T N 4.852 119.352 114.554 -0.091 0.000 2.733 192 T HA 0.323 4.672 4.350 -0.002 0.000 0.294 192 T C -0.536 174.148 174.700 -0.028 0.000 0.956 192 T CA -0.251 61.872 62.100 0.039 0.000 0.987 192 T CB 0.293 69.229 68.868 0.114 0.000 0.920 192 T HN 0.523 nan 8.240 nan 0.000 0.470 193 C N 5.908 125.212 119.300 0.006 0.000 2.316 193 C HA 0.776 5.235 4.460 -0.002 0.000 0.324 193 C C 0.182 175.195 174.990 0.039 0.000 1.226 193 C CA -1.094 57.920 59.018 -0.007 0.000 1.450 193 C CB -1.518 26.229 27.740 0.011 0.000 2.123 193 C HN 0.936 nan 8.230 nan 0.000 0.454 194 I N 0.577 121.178 120.570 0.052 0.000 3.006 194 I HA 0.599 4.768 4.170 -0.002 0.000 0.306 194 I C -0.578 175.558 176.117 0.032 0.000 1.250 194 I CA -0.542 60.770 61.300 0.019 0.000 0.996 194 I CB 1.269 39.276 38.000 0.013 0.000 1.261 194 I HN 0.370 nan 8.210 nan 0.000 0.442 195 N N 1.457 120.159 118.700 0.004 0.000 2.285 195 N HA 0.262 5.001 4.740 -0.002 0.000 0.262 195 N C -0.209 175.326 175.510 0.041 0.000 1.299 195 N CA -0.062 53.000 53.050 0.019 0.000 0.930 195 N CB 1.008 39.492 38.487 -0.005 0.000 1.157 195 N HN 0.771 nan 8.380 nan 0.000 0.532 196 S N 0.243 115.975 115.700 0.054 0.000 2.573 196 S HA 0.134 4.603 4.470 -0.002 0.000 0.277 196 S C 0.581 175.234 174.600 0.090 0.000 1.346 196 S CA -0.310 57.937 58.200 0.078 0.000 1.034 196 S CB 0.144 63.387 63.200 0.071 0.000 0.879 196 S HN 0.331 nan 8.310 nan 0.000 0.528 197 I N 2.489 123.132 120.570 0.121 0.000 2.505 197 I HA 0.097 4.266 4.170 -0.002 0.000 0.287 197 I C 1.303 177.474 176.117 0.089 0.000 1.104 197 I CA -0.127 61.270 61.300 0.162 0.000 1.387 197 I CB -0.277 37.833 38.000 0.183 0.000 1.404 197 I HN 0.669 nan 8.210 nan 0.000 0.528 198 G N 5.033 113.886 108.800 0.089 0.000 2.442 198 G HA2 0.024 3.982 3.960 -0.002 0.000 0.249 198 G HA3 0.024 3.982 3.960 -0.002 0.000 0.249 198 G C 0.486 175.414 174.900 0.046 0.000 1.263 198 G CA -0.299 44.834 45.100 0.054 0.000 0.846 198 G HN 0.858 nan 8.290 nan 0.000 0.555 199 N N -0.190 118.552 118.700 0.069 0.000 2.725 199 N HA -0.146 4.592 4.740 -0.002 0.000 0.251 199 N C 0.940 176.537 175.510 0.145 0.000 1.031 199 N CA 1.056 54.198 53.050 0.152 0.000 0.720 199 N CB -0.929 37.646 38.487 0.146 0.000 0.930 199 N HN 0.935 nan 8.380 nan 0.000 0.543 200 G N -0.223 108.580 108.800 0.006 0.000 2.634 200 G HA2 0.447 4.406 3.960 -0.002 0.000 0.255 200 G HA3 0.447 4.406 3.960 -0.002 0.000 0.255 200 G C -0.035 174.735 174.900 -0.217 0.000 1.205 200 G CA -0.375 44.657 45.100 -0.113 0.000 0.884 200 G HN 0.259 nan 8.290 nan 0.000 0.549 201 L N 1.115 122.136 121.223 -0.337 0.000 2.415 201 L HA 0.484 4.823 4.340 -0.002 0.000 0.268 201 L C -0.495 176.186 176.870 -0.315 0.000 0.984 201 L CA -0.551 53.993 54.840 -0.493 0.000 0.853 201 L CB 1.918 43.484 42.059 -0.822 0.000 1.215 201 L HN 0.268 nan 8.230 nan 0.000 0.419 202 V N 6.440 126.206 119.914 -0.246 0.000 2.432 202 V HA 0.440 4.558 4.120 -0.002 0.000 0.275 202 V C 0.260 176.268 176.094 -0.144 0.000 1.043 202 V CA -0.157 62.044 62.300 -0.166 0.000 0.925 202 V CB 1.320 33.069 31.823 -0.123 0.000 0.985 202 V HN 0.574 nan 8.190 nan 0.000 0.466 203 I N 3.937 124.441 120.570 -0.111 0.000 2.406 203 I HA 0.342 4.511 4.170 -0.002 0.000 0.290 203 I C -0.297 175.787 176.117 -0.054 0.000 0.999 203 I CA -0.556 60.692 61.300 -0.086 0.000 1.124 203 I CB 1.849 39.798 38.000 -0.085 0.000 1.289 203 I HN 0.502 nan 8.210 nan 0.000 0.441 204 D N 5.294 125.667 120.400 -0.045 0.000 2.325 204 D HA 0.235 4.873 4.640 -0.002 0.000 0.251 204 D C 0.862 177.147 176.300 -0.025 0.000 1.196 204 D CA -0.042 53.941 54.000 -0.030 0.000 0.866 204 D CB 1.929 42.713 40.800 -0.026 0.000 1.101 204 D HN 0.686 nan 8.370 nan 0.000 0.476 205 A N 4.907 127.715 122.820 -0.020 0.000 1.972 205 A HA -0.154 4.164 4.320 -0.002 0.000 0.219 205 A C 1.895 179.471 177.584 -0.015 0.000 1.169 205 A CA 0.988 53.014 52.037 -0.017 0.000 0.635 205 A CB -0.156 18.836 19.000 -0.014 0.000 0.810 205 A HN 0.611 nan 8.150 nan 0.000 0.446 206 E N -0.409 119.783 120.200 -0.013 0.000 2.046 206 E HA -0.119 4.229 4.350 -0.002 0.000 0.190 206 E C 2.285 178.879 176.600 -0.011 0.000 0.982 206 E CA 1.918 58.312 56.400 -0.011 0.000 0.800 206 E CB -0.561 29.133 29.700 -0.009 0.000 0.756 206 E HN 0.775 nan 8.360 nan 0.000 0.449 207 T N -1.782 112.765 114.554 -0.013 0.000 3.100 207 T HA 0.033 4.382 4.350 -0.002 0.000 0.253 207 T C 0.399 175.091 174.700 -0.014 0.000 1.118 207 T CA 0.390 62.483 62.100 -0.012 0.000 1.058 207 T CB -0.118 68.743 68.868 -0.012 0.000 0.953 207 T HN 0.178 nan 8.240 nan 0.000 0.515 208 E N 1.061 121.250 120.200 -0.017 0.000 2.440 208 E HA -0.185 4.163 4.350 -0.002 0.000 0.246 208 E C -0.062 176.525 176.600 -0.022 0.000 1.165 208 E CA 0.485 56.874 56.400 -0.019 0.000 0.726 208 E CB -2.140 27.551 29.700 -0.014 0.000 1.271 208 E HN 0.849 nan 8.360 nan 0.000 0.397 209 S N -1.710 113.973 115.700 -0.027 0.000 2.661 209 S HA 0.736 5.205 4.470 -0.002 0.000 0.285 209 S C 0.318 174.891 174.600 -0.045 0.000 1.138 209 S CA -0.590 57.592 58.200 -0.030 0.000 0.855 209 S CB 2.039 65.227 63.200 -0.020 0.000 1.136 209 S HN 0.539 nan 8.310 nan 0.000 0.484 210 V N 0.063 119.946 119.914 -0.052 0.000 3.441 210 V HA 0.572 4.691 4.120 -0.002 0.000 0.300 210 V C 1.302 177.365 176.094 -0.053 0.000 1.091 210 V CA 0.362 62.619 62.300 -0.072 0.000 1.099 210 V CB 0.638 32.412 31.823 -0.082 0.000 1.138 210 V HN 1.630 nan 8.190 nan 0.000 0.471 211 V N -0.420 119.457 119.914 -0.061 0.000 3.556 211 V HA 0.463 4.582 4.120 -0.002 0.000 0.287 211 V C 0.553 176.626 176.094 -0.036 0.000 1.422 211 V CA 0.637 62.909 62.300 -0.047 0.000 1.038 211 V CB -0.721 31.067 31.823 -0.058 0.000 0.850 211 V HN 0.925 nan 8.190 nan 0.000 0.437 212 I N -2.563 117.988 120.570 -0.033 0.000 2.785 212 I HA 0.590 4.759 4.170 -0.002 0.000 0.302 212 I C 0.848 176.970 176.117 0.008 0.000 1.069 212 I CA -0.893 60.403 61.300 -0.008 0.000 1.045 212 I CB 2.362 40.359 38.000 -0.004 0.000 1.236 212 I HN -0.039 nan 8.210 nan 0.000 0.429 213 K N 2.609 123.021 120.400 0.021 0.000 2.067 213 K HA 0.284 4.602 4.320 -0.002 0.000 0.203 213 K C -1.554 175.068 176.600 0.036 0.000 1.048 213 K CA 0.293 56.595 56.287 0.025 0.000 0.954 213 K CB -0.794 31.720 32.500 0.023 0.000 0.737 213 K HN 0.547 nan 8.250 nan 0.000 0.444 214 P HA -0.009 nan 4.420 nan 0.000 0.269 214 P C -1.137 176.205 177.300 0.070 0.000 1.215 214 P CA 0.322 63.450 63.100 0.046 0.000 0.780 214 P CB 0.589 32.316 31.700 0.044 0.000 0.898 215 K N 1.206 121.645 120.400 0.065 0.000 3.077 215 K HA -0.289 4.030 4.320 -0.002 0.000 0.264 215 K C -0.339 176.376 176.600 0.192 0.000 1.008 215 K CA 0.533 56.871 56.287 0.085 0.000 0.740 215 K CB -1.355 31.194 32.500 0.082 0.000 1.273 215 K HN 0.465 nan 8.250 nan 0.000 0.477 216 Q N -2.802 117.089 119.800 0.152 0.000 2.480 216 Q HA -0.263 4.075 4.340 -0.002 0.000 0.265 216 Q C 0.780 176.898 176.000 0.196 0.000 1.072 216 Q CA 2.028 57.946 55.803 0.193 0.000 1.018 216 Q CB -1.905 26.981 28.738 0.247 0.000 1.433 216 Q HN 1.004 nan 8.270 nan 0.000 0.513 217 G N -2.855 106.017 108.800 0.120 0.000 2.195 217 G HA2 -0.318 3.640 3.960 -0.002 0.000 0.246 217 G HA3 -0.318 3.640 3.960 -0.002 0.000 0.246 217 G C -0.072 174.792 174.900 -0.060 0.000 0.984 217 G CA -0.156 44.938 45.100 -0.010 0.000 0.633 217 G HN 0.305 nan 8.290 nan 0.000 0.525 218 F N 1.505 121.436 119.950 -0.030 0.000 2.443 218 F HA 0.563 5.089 4.527 -0.002 0.000 0.353 218 F C 1.145 176.926 175.800 -0.031 0.000 1.101 218 F CA 0.890 58.868 58.000 -0.037 0.000 1.226 218 F CB 1.577 40.556 39.000 -0.035 0.000 1.140 218 F HN 0.401 nan 8.300 nan 0.000 0.557 219 G N 0.839 109.704 108.800 0.108 0.000 2.576 219 G HA2 0.493 4.452 3.960 -0.002 0.000 0.290 219 G HA3 0.493 4.452 3.960 -0.002 0.000 0.290 219 G C -0.970 173.951 174.900 0.033 0.000 1.442 219 G CA -0.560 44.578 45.100 0.063 0.000 0.792 219 G HN 0.836 nan 8.290 nan 0.000 0.491 220 G N -0.698 108.126 108.800 0.041 0.000 2.406 220 G HA2 0.507 4.466 3.960 -0.002 0.000 0.251 220 G HA3 0.507 4.466 3.960 -0.002 0.000 0.251 220 G C -0.007 174.910 174.900 0.028 0.000 1.271 220 G CA -0.331 44.793 45.100 0.040 0.000 0.859 220 G HN 0.589 nan 8.290 nan 0.000 0.540 221 L N 1.918 123.153 121.223 0.021 0.000 2.307 221 L HA 0.657 4.996 4.340 -0.002 0.000 0.282 221 L C 0.950 177.889 176.870 0.115 0.000 1.051 221 L CA -0.504 54.349 54.840 0.022 0.000 0.804 221 L CB 1.578 43.589 42.059 -0.080 0.000 1.197 221 L HN 0.649 nan 8.230 nan 0.000 0.431 222 G N 0.403 109.304 108.800 0.170 0.000 2.816 222 G HA2 0.737 4.695 3.960 -0.002 0.000 0.288 222 G HA3 0.737 4.695 3.960 -0.002 0.000 0.288 222 G C -0.235 174.827 174.900 0.271 0.000 1.334 222 G CA -0.196 45.021 45.100 0.195 0.000 0.978 222 G HN 0.952 nan 8.290 nan 0.000 0.493 223 G N -0.419 108.524 108.800 0.238 0.000 2.499 223 G HA2 -0.234 3.724 3.960 -0.002 0.000 0.232 223 G HA3 -0.234 3.724 3.960 -0.002 0.000 0.232 223 G C 1.066 176.188 174.900 0.371 0.000 1.251 223 G CA 0.467 45.773 45.100 0.344 0.000 0.917 223 G HN 0.793 nan 8.290 nan 0.000 0.580 224 R N -0.924 119.751 120.500 0.292 0.000 2.105 224 R HA -0.082 4.256 4.340 -0.002 0.000 0.239 224 R C 2.398 178.730 176.300 0.053 0.000 1.135 224 R CA 2.137 58.276 56.100 0.064 0.000 0.967 224 R CB -0.427 29.742 30.300 -0.218 0.000 0.861 224 R HN 0.563 nan 8.270 nan 0.000 0.442 225 Y N 0.210 120.575 120.300 0.108 0.000 2.181 225 Y HA -0.220 4.329 4.550 -0.002 0.000 0.284 225 Y C 2.304 178.275 175.900 0.117 0.000 1.179 225 Y CA 1.575 59.730 58.100 0.092 0.000 1.179 225 Y CB -0.392 38.114 38.460 0.078 0.000 0.973 225 Y HN 0.011 nan 8.280 nan 0.000 0.519 226 V N -2.867 117.228 119.914 0.302 0.000 3.621 226 V HA 0.107 4.226 4.120 -0.002 0.000 0.285 226 V C 1.731 177.950 176.094 0.209 0.000 1.346 226 V CA 0.169 62.617 62.300 0.247 0.000 1.104 226 V CB -0.342 31.615 31.823 0.224 0.000 0.913 226 V HN 0.238 nan 8.190 nan 0.000 0.432 227 L N 1.825 123.173 121.223 0.207 0.000 1.994 227 L HA 0.114 4.452 4.340 -0.002 0.000 0.208 227 L C -0.092 176.868 176.870 0.149 0.000 1.071 227 L CA 2.645 57.606 54.840 0.201 0.000 0.745 227 L CB -1.614 40.569 42.059 0.207 0.000 0.892 227 L HN 0.266 nan 8.230 nan 0.000 0.431 228 P HA -0.102 nan 4.420 nan 0.000 0.218 228 P C 1.549 178.925 177.300 0.127 0.000 1.148 228 P CA 1.720 64.894 63.100 0.123 0.000 0.822 228 P CB -0.160 31.618 31.700 0.131 0.000 0.784 229 T N -0.716 113.931 114.554 0.155 0.000 2.777 229 T HA -0.102 4.247 4.350 -0.002 0.000 0.266 229 T C 1.898 176.645 174.700 0.078 0.000 1.040 229 T CA 1.568 63.756 62.100 0.146 0.000 1.141 229 T CB -0.887 68.103 68.868 0.203 0.000 0.868 229 T HN 0.039 nan 8.240 nan 0.000 0.444 230 A N 1.426 124.288 122.820 0.070 0.000 1.877 230 A HA -0.002 4.316 4.320 -0.002 0.000 0.216 230 A C 2.311 179.837 177.584 -0.096 0.000 1.186 230 A CA 1.234 53.272 52.037 0.002 0.000 0.620 230 A CB -0.928 18.094 19.000 0.037 0.000 0.822 230 A HN 0.465 nan 8.150 nan 0.000 0.443 231 L N -0.758 120.408 121.223 -0.094 0.000 2.042 231 L HA -0.245 4.094 4.340 -0.002 0.000 0.210 231 L C 3.125 179.949 176.870 -0.077 0.000 1.076 231 L CA 1.175 55.941 54.840 -0.123 0.000 0.749 231 L CB -0.661 41.372 42.059 -0.043 0.000 0.893 231 L HN 0.463 nan 8.230 nan 0.000 0.432 232 A N 0.085 122.900 122.820 -0.009 0.000 1.883 232 A HA -0.224 4.095 4.320 -0.002 0.000 0.217 232 A C 2.116 179.603 177.584 -0.163 0.000 1.186 232 A CA 1.977 54.010 52.037 -0.008 0.000 0.624 232 A CB -0.628 18.469 19.000 0.161 0.000 0.822 232 A HN 0.481 nan 8.150 nan 0.000 0.444 233 N N -0.308 118.364 118.700 -0.047 0.000 2.171 233 N HA -0.064 4.675 4.740 -0.002 0.000 0.184 233 N C 1.807 177.354 175.510 0.061 0.000 1.021 233 N CA 1.471 54.532 53.050 0.018 0.000 0.854 233 N CB -0.267 38.346 38.487 0.211 0.000 0.994 233 N HN 0.514 nan 8.380 nan 0.000 0.426 234 I N 1.466 122.030 120.570 -0.010 0.000 2.118 234 I HA -0.306 3.863 4.170 -0.002 0.000 0.241 234 I C 2.216 178.329 176.117 -0.005 0.000 1.070 234 I CA 1.264 62.557 61.300 -0.012 0.000 1.327 234 I CB -0.310 37.606 38.000 -0.139 0.000 1.034 234 I HN 0.126 nan 8.210 nan 0.000 0.405 235 N N 0.726 119.369 118.700 -0.096 0.000 2.142 235 N HA -0.115 4.624 4.740 -0.002 0.000 0.186 235 N C 1.797 177.208 175.510 -0.165 0.000 1.023 235 N CA 1.467 54.471 53.050 -0.077 0.000 0.852 235 N CB -0.119 38.309 38.487 -0.099 0.000 0.998 235 N HN 0.321 nan 8.380 nan 0.000 0.424 236 A N -0.401 122.143 122.820 -0.460 0.000 1.883 236 A HA -0.103 4.215 4.320 -0.002 0.000 0.217 236 A C 1.916 179.103 177.584 -0.662 0.000 1.186 236 A CA 1.312 52.826 52.037 -0.871 0.000 0.624 236 A CB -1.065 16.690 19.000 -2.074 0.000 0.822 236 A HN 0.389 nan 8.150 nan 0.000 0.444 237 F N -2.378 117.395 119.950 -0.294 0.000 2.293 237 F HA -0.003 4.522 4.527 -0.002 0.000 0.297 237 F C 2.109 177.853 175.800 -0.094 0.000 1.089 237 F CA 0.975 58.884 58.000 -0.152 0.000 1.377 237 F CB -0.673 38.283 39.000 -0.073 0.000 1.051 237 F HN 0.410 nan 8.300 nan 0.000 0.511 238 Y N 1.473 121.767 120.300 -0.011 0.000 2.128 238 Y HA -0.263 4.286 4.550 -0.002 0.000 0.284 238 Y C 2.438 178.292 175.900 -0.076 0.000 1.154 238 Y CA 1.692 59.768 58.100 -0.040 0.000 1.149 238 Y CB -0.439 37.981 38.460 -0.067 0.000 0.976 238 Y HN -0.109 nan 8.280 nan 0.000 0.505 239 R N -0.368 120.006 120.500 -0.211 0.000 2.075 239 R HA -0.084 4.255 4.340 -0.002 0.000 0.232 239 R C 2.333 178.474 176.300 -0.265 0.000 1.126 239 R CA 1.772 57.705 56.100 -0.277 0.000 0.963 239 R CB -0.231 29.954 30.300 -0.192 0.000 0.858 239 R HN 0.312 nan 8.270 nan 0.000 0.435 240 R N -0.921 119.433 120.500 -0.244 0.000 2.246 240 R HA 0.123 4.461 4.340 -0.002 0.000 0.199 240 R C 0.269 176.490 176.300 -0.131 0.000 0.984 240 R CA 0.300 56.276 56.100 -0.207 0.000 1.015 240 R CB 0.546 30.679 30.300 -0.278 0.000 0.930 240 R HN 0.113 nan 8.270 nan 0.000 0.475 241 C N 1.753 120.992 119.300 -0.102 0.000 3.273 241 C HA 0.277 4.736 4.460 -0.002 0.000 0.227 241 C C -1.467 173.455 174.990 -0.113 0.000 1.409 241 C CA -1.308 57.675 59.018 -0.057 0.000 1.516 241 C CB 0.902 28.667 27.740 0.042 0.000 1.853 241 C HN 0.262 nan 8.230 nan 0.000 0.472 242 P HA -0.054 nan 4.420 nan 0.000 0.225 242 P C 1.382 178.613 177.300 -0.115 0.000 1.148 242 P CA 1.360 64.338 63.100 -0.203 0.000 0.779 242 P CB 0.227 31.814 31.700 -0.188 0.000 0.780 243 G N -0.611 108.144 108.800 -0.075 0.000 2.920 243 G HA2 -0.002 3.957 3.960 -0.002 0.000 0.208 243 G HA3 -0.002 3.957 3.960 -0.002 0.000 0.208 243 G C 0.578 175.466 174.900 -0.019 0.000 1.159 243 G CA 0.020 45.095 45.100 -0.042 0.000 0.784 243 G HN 0.287 nan 8.290 nan 0.000 0.535 244 K N -0.424 119.967 120.400 -0.016 0.000 2.350 244 K HA 0.626 4.944 4.320 -0.002 0.000 0.241 244 K C -0.776 175.860 176.600 0.059 0.000 0.994 244 K CA -0.816 55.479 56.287 0.014 0.000 0.839 244 K CB 2.224 34.717 32.500 -0.011 0.000 1.244 244 K HN -0.061 nan 8.250 nan 0.000 0.443 245 L N 1.805 123.093 121.223 0.107 0.000 2.360 245 L HA 0.456 4.794 4.340 -0.002 0.000 0.271 245 L C -0.290 176.684 176.870 0.173 0.000 1.057 245 L CA -1.124 53.818 54.840 0.169 0.000 0.803 245 L CB 0.638 42.837 42.059 0.233 0.000 1.207 245 L HN 0.320 nan 8.230 nan 0.000 0.445 246 I N 1.472 122.177 120.570 0.225 0.000 2.404 246 I HA 0.361 4.530 4.170 -0.002 0.000 0.293 246 I C -0.494 175.851 176.117 0.379 0.000 0.992 246 I CA -0.357 61.071 61.300 0.214 0.000 1.149 246 I CB 1.393 39.499 38.000 0.177 0.000 1.315 246 I HN 0.232 nan 8.210 nan 0.000 0.446 247 F N 3.259 123.211 119.950 0.004 0.000 2.415 247 F HA 0.586 5.112 4.527 -0.002 0.000 0.348 247 F C 1.022 176.809 175.800 -0.022 0.000 1.119 247 F CA -1.327 56.627 58.000 -0.078 0.000 1.069 247 F CB 1.508 40.421 39.000 -0.146 0.000 1.124 247 F HN 0.466 nan 8.300 nan 0.000 0.472 248 G N 1.264 110.171 108.800 0.178 0.000 2.395 248 G HA2 0.431 4.390 3.960 -0.002 0.000 0.283 248 G HA3 0.431 4.390 3.960 -0.002 0.000 0.283 248 G C -1.353 173.732 174.900 0.308 0.000 1.178 248 G CA -0.315 44.935 45.100 0.249 0.000 0.837 248 G HN 0.820 nan 8.290 nan 0.000 0.518 249 C N 1.264 120.752 119.300 0.313 0.000 2.716 249 C HA 0.868 5.327 4.460 -0.002 0.000 0.366 249 C C -0.019 175.142 174.990 0.286 0.000 1.073 249 C CA 0.596 59.769 59.018 0.259 0.000 1.260 249 C CB 0.302 28.125 27.740 0.138 0.000 1.755 249 C HN 1.896 nan 8.230 nan 0.000 0.475 250 G N 3.587 112.557 108.800 0.283 0.000 2.693 250 G HA2 0.494 4.453 3.960 -0.002 0.000 0.290 250 G HA3 0.494 4.453 3.960 -0.002 0.000 0.290 250 G C 0.509 175.578 174.900 0.282 0.000 1.378 250 G CA 0.494 45.736 45.100 0.237 0.000 1.120 250 G HN 2.461 nan 8.290 nan 0.000 0.609 251 G N -0.570 108.342 108.800 0.186 0.000 2.153 251 G HA2 0.004 3.963 3.960 -0.002 0.000 0.252 251 G HA3 0.004 3.963 3.960 -0.002 0.000 0.252 251 G C 0.518 175.544 174.900 0.210 0.000 0.994 251 G CA 0.621 45.871 45.100 0.249 0.000 0.698 251 G HN 1.810 nan 8.290 nan 0.000 0.521 252 V N 0.458 120.362 119.914 -0.016 0.000 2.389 252 V HA 0.441 4.560 4.120 -0.002 0.000 0.264 252 V C 0.945 176.946 176.094 -0.156 0.000 1.049 252 V CA 0.156 62.413 62.300 -0.072 0.000 0.932 252 V CB 0.600 32.309 31.823 -0.189 0.000 1.011 252 V HN 0.331 nan 8.190 nan 0.000 0.475 253 Y N 2.276 122.559 120.300 -0.029 0.000 2.467 253 Y HA 0.187 4.736 4.550 -0.002 0.000 0.259 253 Y C 1.400 177.257 175.900 -0.071 0.000 1.084 253 Y CA 0.304 58.371 58.100 -0.055 0.000 1.275 253 Y CB 0.813 39.250 38.460 -0.038 0.000 1.208 253 Y HN 0.709 nan 8.280 nan 0.000 0.511 254 T N -4.093 110.533 114.554 0.119 0.000 2.887 254 T HA 0.490 4.839 4.350 -0.002 0.000 0.292 254 T C 1.312 176.067 174.700 0.092 0.000 1.087 254 T CA -0.283 61.856 62.100 0.065 0.000 1.009 254 T CB 1.340 70.252 68.868 0.075 0.000 1.203 254 T HN 0.066 nan 8.240 nan 0.000 0.518 255 G N -0.322 108.532 108.800 0.090 0.000 2.450 255 G HA2 -0.173 3.785 3.960 -0.002 0.000 0.220 255 G HA3 -0.173 3.785 3.960 -0.002 0.000 0.220 255 G C 1.107 176.141 174.900 0.224 0.000 1.130 255 G CA 1.109 46.327 45.100 0.197 0.000 0.760 255 G HN 0.929 nan 8.290 nan 0.000 0.557 256 E N 0.424 120.715 120.200 0.151 0.000 2.072 256 E HA -0.140 4.208 4.350 -0.002 0.000 0.191 256 E C 1.829 178.580 176.600 0.252 0.000 0.985 256 E CA 1.172 57.675 56.400 0.172 0.000 0.801 256 E CB -0.024 29.728 29.700 0.086 0.000 0.750 256 E HN 0.294 nan 8.360 nan 0.000 0.452 257 D N 0.386 120.906 120.400 0.199 0.000 2.123 257 D HA -0.175 4.464 4.640 -0.002 0.000 0.196 257 D C 1.817 178.235 176.300 0.198 0.000 0.992 257 D CA 1.386 55.506 54.000 0.200 0.000 0.833 257 D CB -0.334 40.565 40.800 0.164 0.000 0.954 257 D HN 0.314 nan 8.370 nan 0.000 0.455 258 A N 0.540 123.479 122.820 0.199 0.000 1.898 258 A HA -0.149 4.169 4.320 -0.002 0.000 0.216 258 A C 2.088 179.813 177.584 0.235 0.000 1.181 258 A CA 0.891 53.034 52.037 0.176 0.000 0.620 258 A CB -0.997 18.223 19.000 0.366 0.000 0.819 258 A HN 0.224 nan 8.150 nan 0.000 0.442 259 F N 0.969 121.015 119.950 0.161 0.000 2.091 259 F HA -0.232 4.294 4.527 -0.002 0.000 0.299 259 F C 1.906 177.815 175.800 0.181 0.000 1.103 259 F CA 1.973 60.072 58.000 0.164 0.000 1.228 259 F CB -0.353 38.666 39.000 0.031 0.000 0.984 259 F HN 0.162 nan 8.300 nan 0.000 0.477 260 L N -0.661 120.656 121.223 0.156 0.000 2.012 260 L HA -0.294 4.045 4.340 -0.002 0.000 0.210 260 L C 2.662 179.556 176.870 0.041 0.000 1.073 260 L CA 1.771 56.647 54.840 0.060 0.000 0.748 260 L CB -1.271 40.897 42.059 0.181 0.000 0.891 260 L HN 0.274 nan 8.230 nan 0.000 0.431 261 H N -0.704 118.352 119.070 -0.025 0.000 2.319 261 H HA -0.170 4.384 4.556 -0.002 0.000 0.297 261 H C 2.353 177.593 175.328 -0.147 0.000 1.097 261 H CA 1.802 57.815 56.048 -0.059 0.000 1.285 261 H CB 0.162 29.907 29.762 -0.029 0.000 1.368 261 H HN 0.159 nan 8.280 nan 0.000 0.495 262 V N 0.818 120.710 119.914 -0.037 0.000 2.379 262 V HA -0.205 3.914 4.120 -0.002 0.000 0.245 262 V C 2.533 178.441 176.094 -0.310 0.000 1.044 262 V CA 0.973 63.144 62.300 -0.214 0.000 1.036 262 V CB -0.500 31.181 31.823 -0.237 0.000 0.664 262 V HN 0.194 nan 8.190 nan 0.000 0.453 263 L N 0.912 121.978 121.223 -0.262 0.000 2.079 263 L HA -0.146 4.193 4.340 -0.002 0.000 0.210 263 L C 2.437 179.139 176.870 -0.281 0.000 1.081 263 L CA 2.327 57.001 54.840 -0.277 0.000 0.752 263 L CB -0.986 40.844 42.059 -0.382 0.000 0.896 263 L HN 0.291 nan 8.230 nan 0.000 0.433 264 A N -1.917 120.751 122.820 -0.254 0.000 2.066 264 A HA 0.298 4.617 4.320 -0.002 0.000 0.218 264 A C 1.802 179.136 177.584 -0.418 0.000 1.157 264 A CA 1.233 53.120 52.037 -0.251 0.000 0.670 264 A CB -0.490 18.397 19.000 -0.188 0.000 0.804 264 A HN 0.671 nan 8.150 nan 0.000 0.453 265 G N -3.008 105.471 108.800 -0.535 0.000 2.559 265 G HA2 0.282 4.241 3.960 -0.002 0.000 0.202 265 G HA3 0.282 4.241 3.960 -0.002 0.000 0.202 265 G C 0.302 174.981 174.900 -0.368 0.000 0.992 265 G CA -0.002 44.587 45.100 -0.852 0.000 0.764 265 G HN 1.297 nan 8.290 nan 0.000 0.525 266 A N 0.720 123.400 122.820 -0.233 0.000 2.477 266 A HA 0.722 5.041 4.320 -0.002 0.000 0.246 266 A C 1.375 178.856 177.584 -0.173 0.000 1.078 266 A CA 1.303 53.271 52.037 -0.114 0.000 0.770 266 A CB 0.614 19.585 19.000 -0.049 0.000 1.011 266 A HN 0.677 nan 8.150 nan 0.000 0.494 267 S N 1.528 117.158 115.700 -0.116 0.000 2.384 267 S HA 0.144 4.613 4.470 -0.002 0.000 0.217 267 S C 0.855 175.197 174.600 -0.430 0.000 1.041 267 S CA 0.523 58.597 58.200 -0.210 0.000 0.948 267 S CB -0.159 63.000 63.200 -0.069 0.000 0.872 267 S HN 0.731 nan 8.310 nan 0.000 0.512 268 M N 1.724 120.919 119.600 -0.676 0.000 2.528 268 M HA 0.494 4.973 4.480 -0.002 0.000 0.318 268 M C -0.916 175.063 176.300 -0.534 0.000 1.195 268 M CA -0.482 54.265 55.300 -0.922 0.000 1.000 268 M CB 1.308 32.794 32.600 -1.857 0.000 1.615 268 M HN -0.094 nan 8.290 nan 0.000 0.469 269 V N 2.543 122.190 119.914 -0.445 0.000 2.443 269 V HA 0.335 4.454 4.120 -0.002 0.000 0.293 269 V C -0.383 175.666 176.094 -0.076 0.000 1.021 269 V CA -0.823 61.349 62.300 -0.213 0.000 0.848 269 V CB 1.705 33.350 31.823 -0.296 0.000 0.998 269 V HN 0.779 nan 8.190 nan 0.000 0.424 270 Q N 3.018 122.811 119.800 -0.012 0.000 2.222 270 Q HA 0.734 5.073 4.340 -0.002 0.000 0.252 270 Q C -1.090 174.959 176.000 0.080 0.000 0.926 270 Q CA -0.720 55.112 55.803 0.049 0.000 0.899 270 Q CB 2.773 31.530 28.738 0.033 0.000 1.250 270 Q HN 0.546 nan 8.270 nan 0.000 0.441 271 V N 1.487 121.476 119.914 0.125 0.000 2.443 271 V HA 0.442 4.561 4.120 -0.002 0.000 0.293 271 V C 0.333 176.428 176.094 0.002 0.000 1.021 271 V CA -0.313 62.004 62.300 0.028 0.000 0.848 271 V CB 1.205 33.021 31.823 -0.011 0.000 0.998 271 V HN 1.042 nan 8.190 nan 0.000 0.424 272 G N 2.469 111.240 108.800 -0.048 0.000 2.529 272 G HA2 0.065 4.024 3.960 -0.002 0.000 0.220 272 G HA3 0.065 4.024 3.960 -0.002 0.000 0.220 272 G C 1.248 176.109 174.900 -0.065 0.000 1.976 272 G CA 1.036 46.121 45.100 -0.024 0.000 0.789 272 G HN 0.513 nan 8.290 nan 0.000 0.695 273 T N 2.160 116.685 114.554 -0.048 0.000 2.653 273 T HA -0.163 4.186 4.350 -0.002 0.000 0.268 273 T C 2.667 177.288 174.700 -0.131 0.000 1.035 273 T CA 2.183 64.280 62.100 -0.005 0.000 1.154 273 T CB -0.513 68.387 68.868 0.053 0.000 0.862 273 T HN 0.412 nan 8.240 nan 0.000 0.441 274 A N 0.968 123.543 122.820 -0.409 0.000 1.933 274 A HA 0.008 4.327 4.320 -0.002 0.000 0.218 274 A C 2.252 179.686 177.584 -0.250 0.000 1.175 274 A CA 1.389 53.160 52.037 -0.443 0.000 0.628 274 A CB -0.702 17.859 19.000 -0.732 0.000 0.814 274 A HN 0.438 nan 8.150 nan 0.000 0.444 275 L N -0.499 120.571 121.223 -0.254 0.000 2.056 275 L HA -0.143 4.196 4.340 -0.002 0.000 0.207 275 L C 2.396 179.184 176.870 -0.136 0.000 1.078 275 L CA 2.700 57.401 54.840 -0.233 0.000 0.749 275 L CB -0.777 41.167 42.059 -0.192 0.000 0.901 275 L HN 0.437 nan 8.230 nan 0.000 0.433 276 Q N -0.092 119.645 119.800 -0.104 0.000 2.096 276 Q HA -0.226 4.113 4.340 -0.002 0.000 0.204 276 Q C 2.032 177.999 176.000 -0.055 0.000 0.982 276 Q CA 2.100 57.840 55.803 -0.105 0.000 0.850 276 Q CB -0.211 28.440 28.738 -0.145 0.000 0.901 276 Q HN 0.561 nan 8.270 nan 0.000 0.422 277 E N -0.301 119.892 120.200 -0.011 0.000 2.216 277 E HA -0.097 4.252 4.350 -0.002 0.000 0.192 277 E C 1.284 177.877 176.600 -0.012 0.000 0.988 277 E CA 0.974 57.390 56.400 0.026 0.000 0.834 277 E CB 0.148 29.897 29.700 0.083 0.000 0.772 277 E HN 0.633 nan 8.360 nan 0.000 0.479 278 E N -0.344 119.821 120.200 -0.058 0.000 2.434 278 E HA 0.201 4.549 4.350 -0.002 0.000 0.207 278 E C 0.471 177.020 176.600 -0.084 0.000 0.929 278 E CA 0.552 56.908 56.400 -0.074 0.000 1.001 278 E CB 0.580 30.214 29.700 -0.111 0.000 1.016 278 E HN 0.143 nan 8.360 nan 0.000 0.502 279 G N 1.067 109.810 108.800 -0.094 0.000 2.795 279 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.664 279 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.664 279 G C -2.178 172.664 174.900 -0.097 0.000 1.381 279 G CA -0.331 44.727 45.100 -0.070 0.000 0.853 279 G HN 0.090 nan 8.290 nan 0.000 0.545 280 P HA 0.006 nan 4.420 nan 0.000 0.230 280 P C 1.965 179.296 177.300 0.052 0.000 1.158 280 P CA 1.732 64.880 63.100 0.080 0.000 0.769 280 P CB -0.055 31.749 31.700 0.172 0.000 0.807 281 S N -0.647 115.041 115.700 -0.020 0.000 2.469 281 S HA -0.168 4.301 4.470 -0.002 0.000 0.238 281 S C 1.886 176.420 174.600 -0.111 0.000 0.998 281 S CA 0.495 58.678 58.200 -0.028 0.000 0.957 281 S CB -1.611 61.570 63.200 -0.031 0.000 0.764 281 S HN 0.130 nan 8.310 nan 0.000 0.514 282 I N 0.161 120.577 120.570 -0.258 0.000 2.315 282 I HA -0.206 3.962 4.170 -0.002 0.000 0.251 282 I C 1.620 177.457 176.117 -0.468 0.000 1.125 282 I CA 1.546 62.601 61.300 -0.409 0.000 1.392 282 I CB -0.183 37.465 38.000 -0.585 0.000 1.065 282 I HN 0.231 nan 8.210 nan 0.000 0.424 283 F N 0.912 120.766 119.950 -0.160 0.000 2.234 283 F HA -0.162 4.364 4.527 -0.002 0.000 0.299 283 F C 2.463 178.162 175.800 -0.169 0.000 1.087 283 F CA 1.408 59.282 58.000 -0.211 0.000 1.340 283 F CB -0.699 38.244 39.000 -0.094 0.000 1.031 283 F HN 0.145 nan 8.300 nan 0.000 0.500 284 E N 0.464 120.694 120.200 0.050 0.000 2.077 284 E HA -0.243 4.106 4.350 -0.002 0.000 0.193 284 E C 2.488 179.070 176.600 -0.030 0.000 0.989 284 E CA 1.056 57.471 56.400 0.025 0.000 0.800 284 E CB -0.037 29.677 29.700 0.022 0.000 0.746 284 E HN 0.303 nan 8.360 nan 0.000 0.452 285 R N 0.290 120.738 120.500 -0.086 0.000 2.066 285 R HA -0.109 4.230 4.340 -0.002 0.000 0.232 285 R C 2.437 178.655 176.300 -0.136 0.000 1.131 285 R CA 1.109 57.151 56.100 -0.098 0.000 0.955 285 R CB -0.202 30.029 30.300 -0.115 0.000 0.851 285 R HN 0.205 nan 8.270 nan 0.000 0.432 286 L N 0.559 121.611 121.223 -0.284 0.000 2.046 286 L HA -0.156 4.183 4.340 -0.002 0.000 0.208 286 L C 2.709 179.435 176.870 -0.241 0.000 1.077 286 L CA 1.918 56.475 54.840 -0.472 0.000 0.747 286 L CB -0.799 40.563 42.059 -1.162 0.000 0.896 286 L HN 0.467 nan 8.230 nan 0.000 0.432 287 T N -3.976 110.521 114.554 -0.096 0.000 2.708 287 T HA -0.217 4.131 4.350 -0.002 0.000 0.266 287 T C 2.088 176.878 174.700 0.150 0.000 1.037 287 T CA 1.457 63.683 62.100 0.210 0.000 1.146 287 T CB -0.517 68.474 68.868 0.204 0.000 0.865 287 T HN 0.255 nan 8.240 nan 0.000 0.435 288 S N 1.366 117.107 115.700 0.067 0.000 2.368 288 S HA -0.174 4.294 4.470 -0.002 0.000 0.225 288 S C 2.139 176.771 174.600 0.054 0.000 1.030 288 S CA 1.563 59.795 58.200 0.053 0.000 0.999 288 S CB -0.528 62.685 63.200 0.022 0.000 0.844 288 S HN 0.694 nan 8.310 nan 0.000 0.459 289 E N 0.137 120.361 120.200 0.040 0.000 2.072 289 E HA -0.104 4.244 4.350 -0.002 0.000 0.191 289 E C 2.071 178.725 176.600 0.090 0.000 0.985 289 E CA 1.199 57.625 56.400 0.043 0.000 0.801 289 E CB -0.269 29.443 29.700 0.019 0.000 0.750 289 E HN 0.404 nan 8.360 nan 0.000 0.452 290 L N 1.020 122.350 121.223 0.178 0.000 2.046 290 L HA -0.150 4.189 4.340 -0.002 0.000 0.208 290 L C 2.000 178.976 176.870 0.176 0.000 1.077 290 L CA 1.475 56.460 54.840 0.242 0.000 0.747 290 L CB -0.313 41.991 42.059 0.408 0.000 0.896 290 L HN 0.118 nan 8.230 nan 0.000 0.432 291 L N -0.852 120.465 121.223 0.157 0.000 2.046 291 L HA -0.131 4.207 4.340 -0.002 0.000 0.208 291 L C 2.491 179.403 176.870 0.069 0.000 1.077 291 L CA 1.291 56.202 54.840 0.120 0.000 0.747 291 L CB -1.277 40.847 42.059 0.107 0.000 0.896 291 L HN 0.454 nan 8.230 nan 0.000 0.432 292 G N -0.612 108.215 108.800 0.045 0.000 2.418 292 G HA2 -0.198 3.760 3.960 -0.002 0.000 0.217 292 G HA3 -0.198 3.760 3.960 -0.002 0.000 0.217 292 G C 1.595 176.474 174.900 -0.034 0.000 1.158 292 G CA 0.877 45.981 45.100 0.006 0.000 0.771 292 G HN 0.183 nan 8.290 nan 0.000 0.545 293 V N 0.937 120.820 119.914 -0.051 0.000 2.287 293 V HA -0.233 3.886 4.120 -0.002 0.000 0.248 293 V C 2.901 178.876 176.094 -0.199 0.000 1.053 293 V CA 2.236 64.432 62.300 -0.173 0.000 1.027 293 V CB -0.408 31.281 31.823 -0.224 0.000 0.646 293 V HN 0.373 nan 8.190 nan 0.000 0.447 294 M N -0.464 119.102 119.600 -0.056 0.000 2.132 294 M HA -0.119 4.359 4.480 -0.002 0.000 0.263 294 M C 2.335 178.648 176.300 0.022 0.000 1.065 294 M CA 1.973 57.303 55.300 0.049 0.000 1.122 294 M CB -0.522 32.199 32.600 0.202 0.000 1.365 294 M HN 0.397 nan 8.290 nan 0.000 0.411 295 A N 0.536 123.360 122.820 0.006 0.000 1.877 295 A HA -0.194 4.124 4.320 -0.002 0.000 0.216 295 A C 2.079 179.627 177.584 -0.060 0.000 1.186 295 A CA 1.826 53.855 52.037 -0.013 0.000 0.620 295 A CB -0.548 18.451 19.000 -0.002 0.000 0.822 295 A HN 0.412 nan 8.150 nan 0.000 0.443 296 K N -0.407 119.941 120.400 -0.086 0.000 2.147 296 K HA -0.098 4.221 4.320 -0.002 0.000 0.205 296 K C 1.560 178.069 176.600 -0.152 0.000 1.049 296 K CA 1.562 57.782 56.287 -0.110 0.000 0.936 296 K CB -0.087 32.340 32.500 -0.122 0.000 0.722 296 K HN 0.402 nan 8.250 nan 0.000 0.446 297 K N 0.132 120.413 120.400 -0.198 0.000 2.374 297 K HA 0.151 4.469 4.320 -0.002 0.000 0.196 297 K C -0.457 175.876 176.600 -0.446 0.000 1.023 297 K CA -0.049 56.064 56.287 -0.290 0.000 1.103 297 K CB 0.501 32.831 32.500 -0.283 0.000 0.848 297 K HN 0.048 nan 8.250 nan 0.000 0.528 298 R N 0.279 120.615 120.500 -0.275 0.000 3.332 298 R HA -0.187 4.152 4.340 -0.002 0.000 0.263 298 R C -1.282 174.835 176.300 -0.306 0.000 1.053 298 R CA 0.472 56.430 56.100 -0.236 0.000 0.705 298 R CB -2.257 27.916 30.300 -0.212 0.000 1.166 298 R HN 0.117 nan 8.270 nan 0.000 0.427 299 Y N -0.155 120.167 120.300 0.037 0.000 2.409 299 Y HA 0.253 4.802 4.550 -0.002 0.000 0.339 299 Y C 1.563 177.541 175.900 0.130 0.000 1.033 299 Y CA -0.925 57.249 58.100 0.124 0.000 1.094 299 Y CB 1.518 40.090 38.460 0.187 0.000 1.210 299 Y HN 0.023 nan 8.280 nan 0.000 0.456 300 Q N 0.691 120.683 119.800 0.321 0.000 2.423 300 Q HA 0.122 4.460 4.340 -0.002 0.000 0.231 300 Q C 0.077 176.196 176.000 0.199 0.000 0.894 300 Q CA 0.682 56.608 55.803 0.205 0.000 0.938 300 Q CB 0.944 29.766 28.738 0.140 0.000 1.079 300 Q HN 0.798 nan 8.270 nan 0.000 0.552 301 T N -3.559 111.128 114.554 0.220 0.000 2.901 301 T HA 0.446 4.795 4.350 -0.002 0.000 0.293 301 T C 0.823 175.564 174.700 0.068 0.000 1.084 301 T CA -0.722 61.453 62.100 0.125 0.000 1.008 301 T CB 1.210 70.114 68.868 0.060 0.000 1.170 301 T HN -0.023 nan 8.240 nan 0.000 0.509 302 L N 0.367 121.523 121.223 -0.112 0.000 2.093 302 L HA 0.019 4.358 4.340 -0.002 0.000 0.208 302 L C 2.233 178.720 176.870 -0.637 0.000 1.085 302 L CA 1.118 55.646 54.840 -0.520 0.000 0.755 302 L CB -0.595 41.226 42.059 -0.397 0.000 0.904 302 L HN 0.677 nan 8.230 nan 0.000 0.435 303 D N 0.517 120.739 120.400 -0.298 0.000 2.203 303 D HA -0.225 4.414 4.640 -0.002 0.000 0.199 303 D C 2.016 178.206 176.300 -0.184 0.000 0.997 303 D CA 1.256 55.132 54.000 -0.206 0.000 0.863 303 D CB -0.073 40.678 40.800 -0.081 0.000 0.928 303 D HN 0.430 nan 8.370 nan 0.000 0.458 304 E N -1.136 118.992 120.200 -0.120 0.000 2.268 304 E HA -0.119 4.230 4.350 -0.002 0.000 0.195 304 E C 1.211 177.816 176.600 0.008 0.000 0.995 304 E CA 0.636 57.066 56.400 0.050 0.000 0.836 304 E CB 0.015 29.888 29.700 0.288 0.000 0.763 304 E HN 0.531 nan 8.360 nan 0.000 0.491 305 F N -1.717 118.032 119.950 -0.335 0.000 2.871 305 F HA 0.334 4.860 4.527 -0.002 0.000 0.344 305 F C 0.475 176.064 175.800 -0.352 0.000 1.078 305 F CA -0.857 56.886 58.000 -0.428 0.000 1.149 305 F CB -0.069 38.405 39.000 -0.877 0.000 1.087 305 F HN -0.341 nan 8.300 nan 0.000 0.557 306 R N 2.085 122.154 120.500 -0.718 0.000 2.480 306 R HA 0.326 4.665 4.340 -0.002 0.000 0.303 306 R C 1.328 177.362 176.300 -0.443 0.000 0.985 306 R CA 1.484 57.232 56.100 -0.587 0.000 1.051 306 R CB -0.211 29.792 30.300 -0.495 0.000 0.935 306 R HN 0.792 nan 8.270 nan 0.000 0.410 307 G N 3.799 112.251 108.800 -0.581 0.000 2.184 307 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.264 307 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.264 307 G C 0.460 175.204 174.900 -0.259 0.000 0.975 307 G CA 0.549 45.179 45.100 -0.783 0.000 0.642 307 G HN 0.688 nan 8.290 nan 0.000 0.536 308 K N 0.121 120.425 120.400 -0.159 0.000 2.469 308 K HA 0.378 4.696 4.320 -0.002 0.000 0.201 308 K C 1.133 177.729 176.600 -0.006 0.000 1.028 308 K CA 0.063 56.333 56.287 -0.029 0.000 1.170 308 K CB 1.065 33.576 32.500 0.020 0.000 0.874 308 K HN 0.361 nan 8.250 nan 0.000 0.507 309 V N 2.390 122.274 119.914 -0.050 0.000 2.681 309 V HA -0.109 4.010 4.120 -0.002 0.000 0.306 309 V C 0.214 176.321 176.094 0.023 0.000 1.077 309 V CA 0.363 62.653 62.300 -0.018 0.000 1.224 309 V CB 0.119 31.917 31.823 -0.042 0.000 0.879 309 V HN 0.309 nan 8.190 nan 0.000 0.494 310 R N 4.786 125.312 120.500 0.043 0.000 2.265 310 R HA 0.444 4.783 4.340 -0.002 0.000 0.314 310 R C 0.169 176.498 176.300 0.048 0.000 1.053 310 R CA 0.019 56.150 56.100 0.051 0.000 0.931 310 R CB 0.904 31.240 30.300 0.061 0.000 1.024 310 R HN 0.966 nan 8.270 nan 0.000 0.457 311 T N 1.889 116.472 114.554 0.048 0.000 2.902 311 T HA 0.430 4.779 4.350 -0.002 0.000 0.280 311 T C 0.554 175.281 174.700 0.046 0.000 0.992 311 T CA -0.884 61.245 62.100 0.050 0.000 1.015 311 T CB 0.974 69.874 68.868 0.054 0.000 1.044 311 T HN 0.404 nan 8.240 nan 0.000 0.520 312 L N 0.000 121.250 121.223 0.045 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 0.039 0.000 0.813 312 L CB 0.000 42.082 42.059 0.038 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502