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 2h2s_1_A DATA FIRST_RESID 17 DATA SEQUENCE RRRQLIRQLL ERDKTPLAIL FMAAVVGTLV GLAAVAFDKG VAWLQNQRMG DATA SEQUENCE ALVHTADNYP LLLTVAFLCS AVLAMFGYFL VRKYAPEAGG SGIPEIEGAL DATA SEQUENCE EDQRPVRWWR VLPVKFFGGL GTLGGGMVLG RAGPTVQIGG NIGRMVLDIF DATA SEQUENCE RLKGDEARHT LLATGAAAGL AAAFNAPLAG ILFIIEEMRP QFRYTLISIK DATA SEQUENCE AVFIGVIMST IMYRIFNHEV ALIDVGKLSD APLNTLWLYL ILGIIFGIFG DATA SEQUENCE PIFNKWVLGM QDLLHRVHGG NITKWVLMGG AIGGLCGLLG FVAPATSGGG DATA SEQUENCE FNLIPIATAG NFSMGMLVFI FVARVITTLL CFSSGAPGGI FAPMLALGTV DATA SEQUENCE LGTAFGMVAV ELFPQYHLEA GTFAIAGMGA LLAASIRAPL TGIILVLEMT DATA SEQUENCE DNYQLILPMI ITGLGATLLA QFTGGKPLYS AILARTLAKQ EAEQ 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 17 R HA 0.000 nan 4.340 nan 0.000 0.208 17 R C 0.000 176.289 176.300 -0.019 0.000 0.893 17 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 17 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 18 R N 1.843 122.334 120.500 -0.015 0.000 2.200 18 R HA 0.061 4.396 4.340 -0.010 0.000 0.234 18 R C 0.849 177.140 176.300 -0.014 0.000 1.127 18 R CA 1.583 57.674 56.100 -0.014 0.000 0.989 18 R CB -0.121 30.172 30.300 -0.011 0.000 0.869 18 R HN 0.369 nan 8.270 nan 0.000 0.459 19 R N 0.096 120.588 120.500 -0.013 0.000 2.328 19 R HA -0.115 4.219 4.340 -0.010 0.000 0.207 19 R C 2.038 178.329 176.300 -0.015 0.000 1.056 19 R CA 1.184 57.277 56.100 -0.012 0.000 1.016 19 R CB -0.033 30.260 30.300 -0.011 0.000 0.872 19 R HN 0.481 nan 8.270 nan 0.000 0.471 20 Q N 0.514 120.303 119.800 -0.019 0.000 2.263 20 Q HA -0.047 4.288 4.340 -0.010 0.000 0.196 20 Q C 1.975 177.961 176.000 -0.024 0.000 0.965 20 Q CA 0.140 55.929 55.803 -0.023 0.000 0.851 20 Q CB 0.010 28.730 28.738 -0.030 0.000 0.948 20 Q HN 0.158 nan 8.270 nan 0.000 0.516 21 L N 1.864 123.072 121.223 -0.025 0.000 1.965 21 L HA -0.280 4.054 4.340 -0.010 0.000 0.226 21 L C 2.114 178.974 176.870 -0.017 0.000 1.083 21 L CA 2.015 56.841 54.840 -0.023 0.000 0.790 21 L CB -1.019 41.028 42.059 -0.020 0.000 0.898 21 L HN 0.443 nan 8.230 nan 0.000 0.439 22 I N -0.506 120.055 120.570 -0.014 0.000 2.227 22 I HA -0.354 3.810 4.170 -0.010 0.000 0.250 22 I C 2.688 178.799 176.117 -0.011 0.000 1.087 22 I CA 2.025 63.319 61.300 -0.011 0.000 1.352 22 I CB -1.679 36.316 38.000 -0.010 0.000 1.043 22 I HN 0.457 nan 8.210 nan 0.000 0.425 23 R N 1.050 121.542 120.500 -0.012 0.000 2.062 23 R HA -0.121 4.214 4.340 -0.010 0.000 0.229 23 R C 2.331 178.625 176.300 -0.011 0.000 1.128 23 R CA 1.380 57.473 56.100 -0.012 0.000 0.960 23 R CB -0.324 29.968 30.300 -0.013 0.000 0.855 23 R HN 0.466 nan 8.270 nan 0.000 0.432 24 Q N 0.067 119.857 119.800 -0.015 0.000 1.993 24 Q HA -0.149 4.185 4.340 -0.010 0.000 0.202 24 Q C 2.173 178.169 176.000 -0.007 0.000 0.984 24 Q CA 1.847 57.642 55.803 -0.014 0.000 0.837 24 Q CB -0.304 28.419 28.738 -0.025 0.000 0.902 24 Q HN 0.302 nan 8.270 nan 0.000 0.423 25 L N 0.533 121.751 121.223 -0.008 0.000 1.965 25 L HA -0.280 4.054 4.340 -0.010 0.000 0.226 25 L C 2.421 179.289 176.870 -0.004 0.000 1.083 25 L CA 1.433 56.270 54.840 -0.005 0.000 0.790 25 L CB -0.890 41.166 42.059 -0.006 0.000 0.898 25 L HN 0.301 nan 8.230 nan 0.000 0.439 26 L N -0.419 120.800 121.223 -0.006 0.000 2.563 26 L HA -0.211 4.124 4.340 -0.010 0.000 0.230 26 L C 2.239 179.106 176.870 -0.004 0.000 1.162 26 L CA 0.829 55.666 54.840 -0.006 0.000 0.812 26 L CB -0.317 41.738 42.059 -0.006 0.000 0.935 26 L HN 0.343 nan 8.230 nan 0.000 0.451 27 E N -1.095 119.104 120.200 -0.003 0.000 2.447 27 E HA 0.089 4.433 4.350 -0.010 0.000 0.204 27 E C 0.680 177.282 176.600 0.003 0.000 0.977 27 E CA -0.136 56.264 56.400 -0.001 0.000 0.950 27 E CB 0.273 29.972 29.700 -0.000 0.000 0.975 27 E HN 0.335 nan 8.360 nan 0.000 0.496 28 R N 2.049 122.552 120.500 0.004 0.000 2.705 28 R HA -0.144 4.190 4.340 -0.010 0.000 0.264 28 R C -0.076 176.227 176.300 0.005 0.000 0.988 28 R CA 0.796 56.901 56.100 0.009 0.000 1.103 28 R CB 0.138 30.442 30.300 0.007 0.000 0.950 28 R HN -0.097 nan 8.270 nan 0.000 0.427 29 D N 1.788 122.194 120.400 0.010 0.000 2.803 29 D HA -0.178 4.456 4.640 -0.010 0.000 0.233 29 D C -1.327 174.973 176.300 0.000 0.000 1.182 29 D CA 1.330 55.331 54.000 0.003 0.000 0.726 29 D CB -0.448 40.345 40.800 -0.011 0.000 0.987 29 D HN 0.450 nan 8.370 nan 0.000 0.412 30 K N 1.238 121.643 120.400 0.008 0.000 2.687 30 K HA 0.255 4.570 4.320 -0.010 0.000 0.197 30 K C -0.539 176.068 176.600 0.013 0.000 1.049 30 K CA -0.564 55.727 56.287 0.007 0.000 1.030 30 K CB 1.277 33.781 32.500 0.006 0.000 1.261 30 K HN 0.009 nan 8.250 nan 0.000 0.565 31 T N 3.013 117.575 114.554 0.013 0.000 2.806 31 T HA 0.239 4.583 4.350 -0.010 0.000 0.290 31 T C -2.401 172.312 174.700 0.020 0.000 0.966 31 T CA -1.542 60.570 62.100 0.020 0.000 1.060 31 T CB 0.895 69.776 68.868 0.021 0.000 0.927 31 T HN 0.160 nan 8.240 nan 0.000 0.485 32 P HA -0.006 nan 4.420 nan 0.000 0.255 32 P C 1.124 178.440 177.300 0.026 0.000 1.161 32 P CA 0.098 63.212 63.100 0.023 0.000 0.768 32 P CB 0.279 31.995 31.700 0.027 0.000 0.746 33 L N 3.872 125.108 121.223 0.021 0.000 2.103 33 L HA -0.340 3.995 4.340 -0.010 0.000 0.215 33 L C 1.919 178.818 176.870 0.049 0.000 1.080 33 L CA 2.267 57.124 54.840 0.029 0.000 0.764 33 L CB -0.471 41.595 42.059 0.011 0.000 0.890 33 L HN 0.430 nan 8.230 nan 0.000 0.435 34 A N -0.247 122.592 122.820 0.032 0.000 1.898 34 A HA -0.192 4.123 4.320 -0.010 0.000 0.216 34 A C 1.972 179.594 177.584 0.064 0.000 1.181 34 A CA 1.705 53.766 52.037 0.040 0.000 0.620 34 A CB -0.660 18.347 19.000 0.011 0.000 0.819 34 A HN 0.426 nan 8.150 nan 0.000 0.442 35 I N 0.200 120.798 120.570 0.048 0.000 2.335 35 I HA -0.253 3.912 4.170 -0.010 0.000 0.251 35 I C 2.347 178.488 176.117 0.041 0.000 1.129 35 I CA 1.019 62.344 61.300 0.043 0.000 1.402 35 I CB -0.376 37.648 38.000 0.039 0.000 1.069 35 I HN 0.305 nan 8.210 nan 0.000 0.424 36 L N -1.408 119.846 121.223 0.052 0.000 1.973 36 L HA -0.212 4.122 4.340 -0.010 0.000 0.208 36 L C 2.449 179.345 176.870 0.043 0.000 1.073 36 L CA 1.428 56.295 54.840 0.045 0.000 0.746 36 L CB -0.926 41.164 42.059 0.052 0.000 0.891 36 L HN 0.155 nan 8.230 nan 0.000 0.433 37 F N 0.133 120.051 119.950 -0.053 0.000 2.323 37 F HA -0.293 4.228 4.527 -0.009 0.000 0.301 37 F C 2.363 178.098 175.800 -0.108 0.000 1.060 37 F CA 1.306 59.260 58.000 -0.077 0.000 1.398 37 F CB 0.048 38.991 39.000 -0.095 0.000 1.075 37 F HN 0.062 nan 8.300 nan 0.000 0.540 38 M N -0.397 119.185 119.600 -0.031 0.000 2.325 38 M HA 0.085 4.560 4.480 -0.010 0.000 0.265 38 M C 2.611 178.830 176.300 -0.135 0.000 1.094 38 M CA 1.279 56.511 55.300 -0.113 0.000 1.161 38 M CB -1.747 30.832 32.600 -0.034 0.000 1.358 38 M HN 0.215 nan 8.290 nan 0.000 0.446 39 A N 0.536 123.307 122.820 -0.080 0.000 1.978 39 A HA -0.046 4.268 4.320 -0.010 0.000 0.220 39 A C 2.384 179.903 177.584 -0.107 0.000 1.170 39 A CA 2.099 54.097 52.037 -0.064 0.000 0.636 39 A CB -0.800 18.187 19.000 -0.021 0.000 0.810 39 A HN 0.471 nan 8.150 nan 0.000 0.448 40 A N -0.900 121.812 122.820 -0.180 0.000 1.873 40 A HA 0.035 4.349 4.320 -0.010 0.000 0.215 40 A C 2.334 179.758 177.584 -0.267 0.000 1.186 40 A CA 1.673 53.572 52.037 -0.229 0.000 0.616 40 A CB -1.012 17.790 19.000 -0.329 0.000 0.823 40 A HN 0.772 nan 8.150 nan 0.000 0.442 41 V N -0.246 119.448 119.914 -0.367 0.000 2.379 41 V HA -0.165 3.949 4.120 -0.010 0.000 0.245 41 V C 2.413 178.420 176.094 -0.145 0.000 1.044 41 V CA 2.221 64.355 62.300 -0.276 0.000 1.036 41 V CB -0.407 31.236 31.823 -0.301 0.000 0.664 41 V HN 0.314 nan 8.190 nan 0.000 0.453 42 V N 1.207 121.045 119.914 -0.125 0.000 2.231 42 V HA -0.249 3.866 4.120 -0.010 0.000 0.248 42 V C 2.748 178.797 176.094 -0.075 0.000 1.054 42 V CA 2.479 64.728 62.300 -0.085 0.000 1.015 42 V CB -1.777 30.004 31.823 -0.071 0.000 0.638 42 V HN 0.644 nan 8.190 nan 0.000 0.444 43 G N -0.510 108.247 108.800 -0.073 0.000 2.553 43 G HA2 -0.328 3.627 3.960 -0.010 0.000 0.218 43 G HA3 -0.328 3.627 3.960 -0.010 0.000 0.218 43 G C 1.667 176.544 174.900 -0.038 0.000 1.195 43 G CA 1.831 46.902 45.100 -0.048 0.000 0.779 43 G HN 0.474 nan 8.290 nan 0.000 0.577 44 T N 1.363 115.886 114.554 -0.051 0.000 2.685 44 T HA -0.122 4.223 4.350 -0.010 0.000 0.268 44 T C 2.399 177.085 174.700 -0.023 0.000 1.034 44 T CA 1.315 63.398 62.100 -0.028 0.000 1.149 44 T CB -0.230 68.611 68.868 -0.046 0.000 0.860 44 T HN 0.183 nan 8.240 nan 0.000 0.449 45 L N 0.457 121.652 121.223 -0.046 0.000 2.005 45 L HA -0.041 4.294 4.340 -0.010 0.000 0.207 45 L C 2.674 179.500 176.870 -0.073 0.000 1.072 45 L CA 0.895 55.701 54.840 -0.058 0.000 0.744 45 L CB -0.764 41.254 42.059 -0.069 0.000 0.895 45 L HN 0.117 nan 8.230 nan 0.000 0.433 46 V N 0.481 120.353 119.914 -0.070 0.000 2.688 46 V HA -0.221 3.894 4.120 -0.010 0.000 0.256 46 V C 2.437 178.504 176.094 -0.046 0.000 1.084 46 V CA 1.810 64.066 62.300 -0.073 0.000 1.103 46 V CB -1.272 30.519 31.823 -0.054 0.000 0.688 46 V HN 0.589 nan 8.190 nan 0.000 0.480 47 G N -0.131 108.659 108.800 -0.017 0.000 2.496 47 G HA2 -0.139 3.815 3.960 -0.010 0.000 0.214 47 G HA3 -0.139 3.815 3.960 -0.010 0.000 0.214 47 G C 1.480 176.374 174.900 -0.011 0.000 1.234 47 G CA 0.691 45.807 45.100 0.028 0.000 0.807 47 G HN 0.424 nan 8.290 nan 0.000 0.543 48 L N 0.995 122.199 121.223 -0.031 0.000 2.064 48 L HA -0.248 4.086 4.340 -0.010 0.000 0.216 48 L C 3.386 180.159 176.870 -0.162 0.000 1.077 48 L CA 1.493 56.272 54.840 -0.102 0.000 0.766 48 L CB -0.508 41.513 42.059 -0.064 0.000 0.890 48 L HN 0.340 nan 8.230 nan 0.000 0.435 49 A N -0.259 122.465 122.820 -0.159 0.000 1.873 49 A HA -0.088 4.226 4.320 -0.010 0.000 0.215 49 A C 2.572 180.047 177.584 -0.182 0.000 1.186 49 A CA 1.506 53.392 52.037 -0.252 0.000 0.616 49 A CB -0.787 18.021 19.000 -0.320 0.000 0.823 49 A HN 0.391 nan 8.150 nan 0.000 0.442 50 A N -0.444 122.319 122.820 -0.094 0.000 1.958 50 A HA -0.092 4.222 4.320 -0.010 0.000 0.221 50 A C 2.236 179.860 177.584 0.067 0.000 1.178 50 A CA 2.123 54.170 52.037 0.016 0.000 0.642 50 A CB -0.956 18.083 19.000 0.064 0.000 0.816 50 A HN 0.407 nan 8.150 nan 0.000 0.453 51 V N -0.464 119.432 119.914 -0.030 0.000 2.255 51 V HA -0.186 3.928 4.120 -0.010 0.000 0.243 51 V C 3.060 179.098 176.094 -0.093 0.000 1.038 51 V CA 1.832 64.062 62.300 -0.116 0.000 1.008 51 V CB -1.386 30.238 31.823 -0.333 0.000 0.645 51 V HN 0.622 nan 8.190 nan 0.000 0.449 52 A N -0.455 122.301 122.820 -0.107 0.000 1.958 52 A HA -0.307 4.007 4.320 -0.010 0.000 0.221 52 A C 2.120 179.841 177.584 0.229 0.000 1.178 52 A CA 2.412 54.458 52.037 0.014 0.000 0.642 52 A CB -0.795 18.231 19.000 0.043 0.000 0.816 52 A HN 0.552 nan 8.150 nan 0.000 0.453 53 F N 0.647 120.684 119.950 0.146 0.000 2.206 53 F HA -0.057 4.464 4.527 -0.009 0.000 0.298 53 F C 1.759 177.624 175.800 0.108 0.000 1.090 53 F CA 1.620 59.802 58.000 0.304 0.000 1.323 53 F CB -0.434 38.688 39.000 0.203 0.000 1.028 53 F HN 0.368 nan 8.300 nan 0.000 0.492 54 D N -0.056 120.364 120.400 0.033 0.000 2.084 54 D HA -0.175 4.459 4.640 -0.010 0.000 0.194 54 D C 2.179 178.420 176.300 -0.098 0.000 0.990 54 D CA 1.450 55.411 54.000 -0.065 0.000 0.826 54 D CB 0.036 40.842 40.800 0.009 0.000 0.971 54 D HN -0.016 nan 8.370 nan 0.000 0.453 55 K N 0.175 120.535 120.400 -0.067 0.000 2.032 55 K HA -0.085 4.229 4.320 -0.010 0.000 0.209 55 K C 2.208 178.793 176.600 -0.025 0.000 1.048 55 K CA 1.298 57.559 56.287 -0.045 0.000 0.927 55 K CB -0.992 31.471 32.500 -0.062 0.000 0.712 55 K HN 0.284 nan 8.250 nan 0.000 0.441 56 G N 1.419 110.177 108.800 -0.071 0.000 2.511 56 G HA2 -0.244 3.711 3.960 -0.010 0.000 0.216 56 G HA3 -0.244 3.711 3.960 -0.010 0.000 0.216 56 G C 1.693 176.553 174.900 -0.066 0.000 1.218 56 G CA 1.273 46.322 45.100 -0.086 0.000 0.788 56 G HN 0.131 nan 8.290 nan 0.000 0.560 57 V N 1.778 121.546 119.914 -0.245 0.000 2.527 57 V HA -0.229 3.885 4.120 -0.010 0.000 0.255 57 V C 3.207 179.251 176.094 -0.083 0.000 1.081 57 V CA 2.143 64.307 62.300 -0.227 0.000 1.092 57 V CB -1.042 30.547 31.823 -0.390 0.000 0.673 57 V HN 0.561 nan 8.190 nan 0.000 0.470 58 A N -0.796 122.000 122.820 -0.039 0.000 1.826 58 A HA -0.245 4.069 4.320 -0.010 0.000 0.214 58 A C 1.895 179.512 177.584 0.055 0.000 1.212 58 A CA 1.626 53.667 52.037 0.008 0.000 0.605 58 A CB -1.144 17.870 19.000 0.023 0.000 0.861 58 A HN 0.630 nan 8.150 nan 0.000 0.447 59 W N 0.757 122.010 121.300 -0.078 0.000 2.255 59 W HA -0.317 4.338 4.660 -0.008 0.000 0.318 59 W C 1.813 178.293 176.519 -0.064 0.000 1.277 59 W CA 2.600 59.906 57.345 -0.064 0.000 1.286 59 W CB -0.391 29.027 29.460 -0.070 0.000 1.132 59 W HN 0.317 nan 8.180 nan 0.000 0.504 60 L N -0.508 120.776 121.223 0.102 0.000 1.961 60 L HA -0.258 4.076 4.340 -0.010 0.000 0.209 60 L C 2.656 179.428 176.870 -0.163 0.000 1.075 60 L CA 1.842 56.639 54.840 -0.071 0.000 0.749 60 L CB -1.466 40.625 42.059 0.053 0.000 0.890 60 L HN -0.043 nan 8.230 nan 0.000 0.433 61 Q N -0.085 119.664 119.800 -0.085 0.000 2.290 61 Q HA -0.272 4.062 4.340 -0.010 0.000 0.211 61 Q C 1.954 177.892 176.000 -0.103 0.000 0.991 61 Q CA 1.815 57.575 55.803 -0.072 0.000 0.893 61 Q CB -0.357 28.358 28.738 -0.037 0.000 0.913 61 Q HN 0.492 nan 8.270 nan 0.000 0.428 62 N N -0.161 118.444 118.700 -0.159 0.000 2.132 62 N HA -0.168 4.567 4.740 -0.010 0.000 0.187 62 N C 1.576 176.926 175.510 -0.267 0.000 1.038 62 N CA 1.018 53.957 53.050 -0.186 0.000 0.846 62 N CB 0.117 38.484 38.487 -0.200 0.000 1.012 62 N HN 0.165 nan 8.380 nan 0.000 0.429 63 Q N 1.296 120.812 119.800 -0.473 0.000 2.082 63 Q HA -0.186 4.148 4.340 -0.010 0.000 0.211 63 Q C 2.152 177.984 176.000 -0.280 0.000 1.002 63 Q CA 1.522 57.033 55.803 -0.486 0.000 0.868 63 Q CB -0.856 27.440 28.738 -0.737 0.000 0.931 63 Q HN 0.533 nan 8.270 nan 0.000 0.414 64 R N -0.186 120.175 120.500 -0.231 0.000 2.153 64 R HA -0.185 4.149 4.340 -0.010 0.000 0.252 64 R C 2.255 178.488 176.300 -0.112 0.000 1.158 64 R CA 1.789 57.801 56.100 -0.147 0.000 0.975 64 R CB -0.465 29.772 30.300 -0.106 0.000 0.871 64 R HN 0.220 nan 8.270 nan 0.000 0.450 65 M N 0.308 119.853 119.600 -0.092 0.000 2.160 65 M HA 0.073 4.547 4.480 -0.010 0.000 0.264 65 M C 2.136 178.410 176.300 -0.043 0.000 1.073 65 M CA 1.783 57.063 55.300 -0.034 0.000 1.142 65 M CB -0.523 32.072 32.600 -0.008 0.000 1.358 65 M HN 0.156 nan 8.290 nan 0.000 0.422 66 G N -0.813 107.938 108.800 -0.083 0.000 2.501 66 G HA2 -0.076 3.878 3.960 -0.010 0.000 0.220 66 G HA3 -0.076 3.878 3.960 -0.010 0.000 0.220 66 G C 1.337 176.211 174.900 -0.044 0.000 1.114 66 G CA 0.962 46.023 45.100 -0.064 0.000 0.757 66 G HN 0.639 nan 8.290 nan 0.000 0.559 67 A N -0.244 122.528 122.820 -0.080 0.000 2.095 67 A HA 0.428 4.742 4.320 -0.010 0.000 0.212 67 A C 2.232 179.792 177.584 -0.041 0.000 1.162 67 A CA 0.190 52.177 52.037 -0.083 0.000 0.753 67 A CB -0.001 18.918 19.000 -0.135 0.000 0.840 67 A HN 0.311 nan 8.150 nan 0.000 0.468 68 L N -1.058 120.126 121.223 -0.065 0.000 2.209 68 L HA -0.011 4.324 4.340 -0.010 0.000 0.207 68 L C 2.325 179.192 176.870 -0.005 0.000 1.094 68 L CA 0.591 55.367 54.840 -0.106 0.000 0.790 68 L CB -0.361 41.566 42.059 -0.220 0.000 0.932 68 L HN 0.255 nan 8.230 nan 0.000 0.447 69 V N -0.387 119.551 119.914 0.040 0.000 2.759 69 V HA -0.258 3.856 4.120 -0.010 0.000 0.256 69 V C 2.310 178.445 176.094 0.068 0.000 1.080 69 V CA 1.482 63.820 62.300 0.064 0.000 1.101 69 V CB -0.673 31.183 31.823 0.056 0.000 0.698 69 V HN 0.530 nan 8.190 nan 0.000 0.477 70 H N 0.077 119.131 119.070 -0.026 0.000 2.539 70 H HA 0.070 4.620 4.556 -0.010 0.000 0.267 70 H C 1.580 176.893 175.328 -0.025 0.000 0.982 70 H CA 1.387 57.420 56.048 -0.025 0.000 1.146 70 H CB 0.276 30.017 29.762 -0.035 0.000 1.382 70 H HN 0.646 nan 8.280 nan 0.000 0.577 71 T N -3.679 110.928 114.554 0.089 0.000 3.209 71 T HA 0.464 4.808 4.350 -0.010 0.000 0.295 71 T C 1.754 176.466 174.700 0.020 0.000 0.977 71 T CA 0.360 62.490 62.100 0.049 0.000 0.922 71 T CB -0.037 68.854 68.868 0.037 0.000 1.152 71 T HN 0.209 nan 8.240 nan 0.000 0.527 72 A N 3.663 126.499 122.820 0.027 0.000 1.879 72 A HA -0.387 3.928 4.320 -0.010 0.000 0.234 72 A C 1.966 179.598 177.584 0.080 0.000 1.742 72 A CA 3.136 55.209 52.037 0.060 0.000 0.775 72 A CB -1.704 17.323 19.000 0.044 0.000 0.849 72 A HN 0.818 nan 8.150 nan 0.000 0.487 73 D N 0.158 120.587 120.400 0.049 0.000 2.321 73 D HA -0.216 4.418 4.640 -0.010 0.000 0.194 73 D C 0.899 177.250 176.300 0.085 0.000 1.013 73 D CA 1.434 55.466 54.000 0.053 0.000 0.863 73 D CB -0.964 39.850 40.800 0.023 0.000 1.011 73 D HN 0.480 nan 8.370 nan 0.000 0.457 74 N N -0.168 118.572 118.700 0.067 0.000 2.427 74 N HA -0.064 4.670 4.740 -0.010 0.000 0.269 74 N C -0.046 175.533 175.510 0.114 0.000 1.235 74 N CA -0.054 53.045 53.050 0.081 0.000 0.934 74 N CB 0.082 38.593 38.487 0.041 0.000 1.121 74 N HN 0.262 nan 8.380 nan 0.000 0.480 75 Y N 6.694 127.006 120.300 0.020 0.000 2.109 75 Y HA 0.124 4.669 4.550 -0.008 0.000 0.281 75 Y C -0.938 174.971 175.900 0.016 0.000 1.113 75 Y CA 1.300 59.420 58.100 0.034 0.000 1.098 75 Y CB -0.902 37.590 38.460 0.054 0.000 0.996 75 Y HN 0.504 nan 8.280 nan 0.000 0.485 76 P HA -0.158 nan 4.420 nan 0.000 0.223 76 P C 1.542 178.781 177.300 -0.101 0.000 1.144 76 P CA 1.286 64.342 63.100 -0.072 0.000 0.783 76 P CB -0.108 31.613 31.700 0.036 0.000 0.771 77 L N -1.164 120.022 121.223 -0.061 0.000 2.072 77 L HA -0.072 4.262 4.340 -0.010 0.000 0.205 77 L C 1.985 178.787 176.870 -0.113 0.000 1.079 77 L CA 1.563 56.366 54.840 -0.062 0.000 0.752 77 L CB -1.407 40.637 42.059 -0.024 0.000 0.906 77 L HN -0.132 nan 8.230 nan 0.000 0.436 78 L N -0.165 120.963 121.223 -0.158 0.000 1.932 78 L HA -0.228 4.106 4.340 -0.010 0.000 0.217 78 L C 2.391 179.064 176.870 -0.328 0.000 1.077 78 L CA 2.222 56.906 54.840 -0.260 0.000 0.765 78 L CB -0.974 40.906 42.059 -0.300 0.000 0.888 78 L HN 0.312 nan 8.230 nan 0.000 0.433 79 L N -0.918 120.060 121.223 -0.408 0.000 2.103 79 L HA -0.337 3.997 4.340 -0.010 0.000 0.215 79 L C 2.339 179.126 176.870 -0.138 0.000 1.080 79 L CA 1.977 56.637 54.840 -0.299 0.000 0.764 79 L CB -1.262 40.603 42.059 -0.323 0.000 0.890 79 L HN 0.441 nan 8.230 nan 0.000 0.435 80 T N -0.312 114.162 114.554 -0.132 0.000 2.639 80 T HA -0.162 4.182 4.350 -0.010 0.000 0.261 80 T C 1.943 176.629 174.700 -0.025 0.000 1.053 80 T CA 1.761 63.817 62.100 -0.074 0.000 1.158 80 T CB -0.421 68.394 68.868 -0.087 0.000 0.863 80 T HN 0.363 nan 8.240 nan 0.000 0.413 81 V N 1.327 121.200 119.914 -0.068 0.000 2.439 81 V HA -0.169 3.945 4.120 -0.010 0.000 0.253 81 V C 2.492 178.549 176.094 -0.062 0.000 1.074 81 V CA 1.667 63.930 62.300 -0.062 0.000 1.076 81 V CB -1.697 30.073 31.823 -0.089 0.000 0.664 81 V HN 0.469 nan 8.190 nan 0.000 0.461 82 A N 0.557 123.316 122.820 -0.100 0.000 1.824 82 A HA -0.106 4.208 4.320 -0.010 0.000 0.215 82 A C 2.079 179.673 177.584 0.017 0.000 1.209 82 A CA 1.884 53.864 52.037 -0.097 0.000 0.614 82 A CB -1.163 17.736 19.000 -0.168 0.000 0.852 82 A HN 0.648 nan 8.150 nan 0.000 0.447 83 F N 0.286 120.187 119.950 -0.081 0.000 2.048 83 F HA -0.287 4.234 4.527 -0.011 0.000 0.296 83 F C 1.923 177.702 175.800 -0.034 0.000 1.109 83 F CA 2.290 60.265 58.000 -0.042 0.000 1.214 83 F CB -0.616 38.360 39.000 -0.040 0.000 0.963 83 F HN 0.151 nan 8.300 nan 0.000 0.491 84 L N -0.256 121.184 121.223 0.362 0.000 1.994 84 L HA -0.253 4.081 4.340 -0.010 0.000 0.208 84 L C 2.855 179.759 176.870 0.056 0.000 1.071 84 L CA 1.870 56.842 54.840 0.219 0.000 0.745 84 L CB -1.618 40.523 42.059 0.136 0.000 0.892 84 L HN 0.410 nan 8.230 nan 0.000 0.431 85 C N -1.187 118.121 119.300 0.013 0.000 2.396 85 C HA -0.233 4.221 4.460 -0.010 0.000 0.277 85 C C 3.084 178.053 174.990 -0.035 0.000 1.231 85 C CA 1.406 60.408 59.018 -0.026 0.000 1.775 85 C CB -0.846 26.860 27.740 -0.056 0.000 2.036 85 C HN 0.599 nan 8.230 nan 0.000 0.484 86 S N 0.354 116.019 115.700 -0.057 0.000 2.336 86 S HA -0.066 4.398 4.470 -0.010 0.000 0.214 86 S C 2.235 176.785 174.600 -0.084 0.000 1.032 86 S CA 1.270 59.421 58.200 -0.081 0.000 1.001 86 S CB -0.845 62.270 63.200 -0.142 0.000 0.953 86 S HN 0.763 nan 8.310 nan 0.000 0.430 87 A N 1.326 124.041 122.820 -0.175 0.000 1.940 87 A HA -0.168 4.146 4.320 -0.010 0.000 0.221 87 A C 2.326 179.901 177.584 -0.014 0.000 1.190 87 A CA 2.076 54.027 52.037 -0.144 0.000 0.647 87 A CB -1.248 17.664 19.000 -0.147 0.000 0.821 87 A HN 0.349 nan 8.150 nan 0.000 0.457 88 V N -0.285 119.638 119.914 0.014 0.000 2.407 88 V HA -0.252 3.862 4.120 -0.010 0.000 0.248 88 V C 2.541 178.690 176.094 0.091 0.000 1.055 88 V CA 1.940 64.268 62.300 0.046 0.000 1.049 88 V CB -0.700 31.139 31.823 0.027 0.000 0.662 88 V HN 0.577 nan 8.190 nan 0.000 0.455 89 L N -0.082 121.185 121.223 0.073 0.000 2.005 89 L HA -0.120 4.215 4.340 -0.010 0.000 0.207 89 L C 2.811 179.817 176.870 0.226 0.000 1.072 89 L CA 1.551 56.467 54.840 0.125 0.000 0.744 89 L CB -0.916 41.182 42.059 0.065 0.000 0.895 89 L HN 0.338 nan 8.230 nan 0.000 0.433 90 A N 0.121 123.043 122.820 0.170 0.000 1.884 90 A HA -0.306 4.008 4.320 -0.010 0.000 0.219 90 A C 2.320 180.090 177.584 0.310 0.000 1.197 90 A CA 2.318 54.508 52.037 0.254 0.000 0.637 90 A CB -0.648 18.441 19.000 0.148 0.000 0.827 90 A HN 0.351 nan 8.150 nan 0.000 0.450 91 M N -2.168 117.531 119.600 0.164 0.000 2.115 91 M HA -0.158 4.316 4.480 -0.010 0.000 0.258 91 M C 2.208 178.662 176.300 0.256 0.000 1.071 91 M CA 2.275 57.658 55.300 0.138 0.000 1.100 91 M CB -0.695 31.941 32.600 0.061 0.000 1.292 91 M HN 0.536 nan 8.290 nan 0.000 0.415 92 F N 1.146 121.174 119.950 0.129 0.000 2.271 92 F HA -0.149 4.372 4.527 -0.010 0.000 0.302 92 F C 1.784 177.730 175.800 0.243 0.000 1.063 92 F CA 1.430 59.538 58.000 0.179 0.000 1.362 92 F CB -0.582 38.488 39.000 0.116 0.000 1.060 92 F HN 0.046 nan 8.300 nan 0.000 0.521 93 G N -0.540 108.465 108.800 0.342 0.000 2.607 93 G HA2 -0.229 3.726 3.960 -0.010 0.000 0.215 93 G HA3 -0.229 3.726 3.960 -0.010 0.000 0.215 93 G C 1.194 176.163 174.900 0.115 0.000 1.275 93 G CA 0.746 45.980 45.100 0.224 0.000 0.842 93 G HN 0.376 nan 8.290 nan 0.000 0.555 94 Y N 0.396 120.687 120.300 -0.014 0.000 2.062 94 Y HA -0.247 4.297 4.550 -0.010 0.000 0.273 94 Y C 2.386 178.205 175.900 -0.135 0.000 1.206 94 Y CA 1.586 59.605 58.100 -0.135 0.000 1.125 94 Y CB -1.161 37.213 38.460 -0.144 0.000 0.951 94 Y HN 0.249 nan 8.280 nan 0.000 0.501 95 F N 0.120 120.071 119.950 0.001 0.000 2.034 95 F HA -0.407 4.114 4.527 -0.010 0.000 0.298 95 F C 2.351 178.100 175.800 -0.085 0.000 1.193 95 F CA 1.918 59.879 58.000 -0.066 0.000 1.208 95 F CB -0.818 38.138 39.000 -0.074 0.000 0.945 95 F HN -0.041 nan 8.300 nan 0.000 0.521 96 L N -0.058 120.948 121.223 -0.362 0.000 2.119 96 L HA -0.395 3.939 4.340 -0.010 0.000 0.226 96 L C 2.266 179.003 176.870 -0.222 0.000 1.093 96 L CA 1.880 56.482 54.840 -0.397 0.000 0.806 96 L CB -1.168 40.653 42.059 -0.397 0.000 0.902 96 L HN 0.296 nan 8.230 nan 0.000 0.444 97 V N -0.316 119.466 119.914 -0.221 0.000 2.216 97 V HA -0.287 3.827 4.120 -0.010 0.000 0.243 97 V C 2.607 178.541 176.094 -0.265 0.000 1.044 97 V CA 2.001 64.167 62.300 -0.223 0.000 0.995 97 V CB -0.556 31.101 31.823 -0.278 0.000 0.633 97 V HN 0.455 nan 8.190 nan 0.000 0.446 98 R N 0.258 120.555 120.500 -0.338 0.000 2.103 98 R HA -0.238 4.096 4.340 -0.010 0.000 0.242 98 R C 2.229 178.335 176.300 -0.324 0.000 1.142 98 R CA 1.782 57.676 56.100 -0.343 0.000 0.960 98 R CB -0.535 29.549 30.300 -0.360 0.000 0.858 98 R HN 0.324 nan 8.270 nan 0.000 0.439 99 K N -0.267 119.856 120.400 -0.462 0.000 2.365 99 K HA -0.051 4.264 4.320 -0.010 0.000 0.197 99 K C 0.399 176.393 176.600 -1.010 0.000 1.042 99 K CA 0.987 56.829 56.287 -0.741 0.000 0.987 99 K CB 0.301 32.135 32.500 -1.111 0.000 0.779 99 K HN 0.223 nan 8.250 nan 0.000 0.484 100 Y N -1.986 118.115 120.300 -0.332 0.000 2.666 100 Y HA 0.484 5.028 4.550 -0.010 0.000 0.260 100 Y C -0.443 175.342 175.900 -0.192 0.000 1.089 100 Y CA -0.256 57.704 58.100 -0.234 0.000 1.246 100 Y CB 1.451 39.768 38.460 -0.240 0.000 1.353 100 Y HN -0.000 nan 8.280 nan 0.000 0.558 101 A N -0.228 122.529 122.820 -0.105 0.000 1.884 101 A HA 0.322 4.636 4.320 -0.010 0.000 0.243 101 A C -2.593 174.898 177.584 -0.154 0.000 1.556 101 A CA -0.644 51.319 52.037 -0.124 0.000 1.608 101 A CB -0.483 18.445 19.000 -0.120 0.000 0.932 101 A HN -0.025 nan 8.150 nan 0.000 0.813 102 P HA -0.206 nan 4.420 nan 0.000 0.229 102 P C 1.263 178.470 177.300 -0.155 0.000 1.147 102 P CA 1.792 64.781 63.100 -0.186 0.000 0.766 102 P CB 0.112 31.730 31.700 -0.136 0.000 0.775 103 E N -0.864 119.254 120.200 -0.136 0.000 2.216 103 E HA 0.033 4.377 4.350 -0.010 0.000 0.192 103 E C 1.905 178.429 176.600 -0.126 0.000 0.973 103 E CA 0.528 56.856 56.400 -0.119 0.000 0.851 103 E CB -0.883 28.750 29.700 -0.111 0.000 0.804 103 E HN 0.079 nan 8.360 nan 0.000 0.477 104 A N 2.354 125.092 122.820 -0.137 0.000 2.076 104 A HA -0.001 4.313 4.320 -0.010 0.000 0.220 104 A C 1.651 179.152 177.584 -0.138 0.000 1.160 104 A CA 1.159 53.121 52.037 -0.124 0.000 0.653 104 A CB -1.149 17.781 19.000 -0.117 0.000 0.801 104 A HN 0.335 nan 8.150 nan 0.000 0.455 105 G N -1.842 106.848 108.800 -0.184 0.000 2.744 105 G HA2 0.498 4.452 3.960 -0.010 0.000 0.257 105 G HA3 0.498 4.452 3.960 -0.010 0.000 0.257 105 G C 0.901 175.699 174.900 -0.170 0.000 1.244 105 G CA 0.129 45.098 45.100 -0.220 0.000 0.916 105 G HN 1.662 nan 8.290 nan 0.000 0.564 106 G N -1.135 107.528 108.800 -0.229 0.000 2.740 106 G HA2 -0.092 3.862 3.960 -0.010 0.000 0.250 106 G HA3 -0.092 3.862 3.960 -0.010 0.000 0.250 106 G C 1.245 176.177 174.900 0.054 0.000 1.358 106 G CA 0.708 45.620 45.100 -0.313 0.000 0.897 106 G HN 1.541 nan 8.290 nan 0.000 0.567 107 S N -1.027 114.893 115.700 0.366 0.000 2.482 107 S HA 0.166 4.630 4.470 -0.010 0.000 0.226 107 S C 2.285 176.947 174.600 0.103 0.000 1.048 107 S CA 3.639 62.076 58.200 0.395 0.000 1.158 107 S CB -0.689 62.600 63.200 0.148 0.000 1.130 107 S HN 2.749 nan 8.310 nan 0.000 0.413 108 G N -1.178 107.614 108.800 -0.013 0.000 2.902 108 G HA2 -0.067 3.887 3.960 -0.010 0.000 0.215 108 G HA3 -0.067 3.887 3.960 -0.010 0.000 0.215 108 G C 0.785 175.656 174.900 -0.050 0.000 0.976 108 G CA 0.262 45.340 45.100 -0.038 0.000 0.794 108 G HN 0.475 nan 8.290 nan 0.000 0.557 109 I N 0.969 121.488 120.570 -0.086 0.000 2.429 109 I HA 0.065 4.229 4.170 -0.010 0.000 0.247 109 I C -0.189 175.897 176.117 -0.051 0.000 1.099 109 I CA 0.427 61.709 61.300 -0.030 0.000 1.422 109 I CB -0.346 37.717 38.000 0.104 0.000 1.112 109 I HN -0.007 nan 8.210 nan 0.000 0.430 110 P HA -0.216 nan 4.420 nan 0.000 0.216 110 P C 1.140 178.417 177.300 -0.039 0.000 1.154 110 P CA 1.428 64.491 63.100 -0.062 0.000 0.865 110 P CB 0.037 31.683 31.700 -0.089 0.000 0.789 111 E N -1.666 118.502 120.200 -0.054 0.000 2.472 111 E HA -0.060 4.285 4.350 -0.010 0.000 0.200 111 E C 1.657 178.232 176.600 -0.043 0.000 1.046 111 E CA 0.540 56.910 56.400 -0.049 0.000 0.871 111 E CB -0.574 29.087 29.700 -0.064 0.000 0.806 111 E HN 0.229 nan 8.360 nan 0.000 0.533 112 I N -0.677 119.871 120.570 -0.036 0.000 3.039 112 I HA -0.005 4.160 4.170 -0.010 0.000 0.270 112 I C 2.001 178.102 176.117 -0.026 0.000 1.150 112 I CA 0.428 61.709 61.300 -0.031 0.000 1.448 112 I CB -0.465 37.522 38.000 -0.021 0.000 1.197 112 I HN 0.137 nan 8.210 nan 0.000 0.450 113 E N 1.238 121.428 120.200 -0.016 0.000 2.033 113 E HA -0.217 4.127 4.350 -0.010 0.000 0.199 113 E C 2.175 178.774 176.600 -0.002 0.000 1.011 113 E CA 1.739 58.131 56.400 -0.012 0.000 0.815 113 E CB -0.265 29.443 29.700 0.014 0.000 0.755 113 E HN 0.482 nan 8.360 nan 0.000 0.451 114 G N 0.236 109.036 108.800 0.000 0.000 2.432 114 G HA2 -0.239 3.715 3.960 -0.010 0.000 0.219 114 G HA3 -0.239 3.715 3.960 -0.010 0.000 0.219 114 G C 1.559 176.454 174.900 -0.008 0.000 1.135 114 G CA 0.806 45.909 45.100 0.004 0.000 0.767 114 G HN 0.385 nan 8.290 nan 0.000 0.550 115 A N 0.197 123.002 122.820 -0.025 0.000 2.067 115 A HA 0.205 4.519 4.320 -0.010 0.000 0.219 115 A C 2.329 179.872 177.584 -0.068 0.000 1.158 115 A CA 0.788 52.800 52.037 -0.042 0.000 0.661 115 A CB -0.229 18.743 19.000 -0.047 0.000 0.801 115 A HN 0.381 nan 8.150 nan 0.000 0.452 116 L N -1.086 120.108 121.223 -0.049 0.000 2.109 116 L HA -0.081 4.254 4.340 -0.010 0.000 0.207 116 L C 1.950 178.829 176.870 0.016 0.000 1.086 116 L CA 1.111 55.921 54.840 -0.051 0.000 0.760 116 L CB -0.244 41.817 42.059 0.003 0.000 0.910 116 L HN 0.418 nan 8.230 nan 0.000 0.437 117 E N -0.265 119.962 120.200 0.045 0.000 2.445 117 E HA -0.063 4.282 4.350 -0.010 0.000 0.189 117 E C -0.465 176.175 176.600 0.067 0.000 1.069 117 E CA -0.119 56.335 56.400 0.090 0.000 0.871 117 E CB 0.192 29.940 29.700 0.079 0.000 0.991 117 E HN 0.298 nan 8.360 nan 0.000 0.481 118 D N 0.817 121.229 120.400 0.019 0.000 2.837 118 D HA -0.199 4.435 4.640 -0.010 0.000 0.230 118 D C 0.521 176.834 176.300 0.021 0.000 1.152 118 D CA 0.498 54.506 54.000 0.013 0.000 0.736 118 D CB -0.499 40.327 40.800 0.044 0.000 1.084 118 D HN 0.339 nan 8.370 nan 0.000 0.429 119 Q N -0.712 119.097 119.800 0.016 0.000 2.247 119 Q HA 0.142 4.476 4.340 -0.010 0.000 0.211 119 Q C 0.738 176.739 176.000 0.003 0.000 0.861 119 Q CA 0.377 56.188 55.803 0.014 0.000 0.949 119 Q CB 1.106 29.855 28.738 0.018 0.000 1.115 119 Q HN 0.304 nan 8.270 nan 0.000 0.507 120 R N 0.333 120.830 120.500 -0.005 0.000 2.734 120 R HA 0.550 4.884 4.340 -0.010 0.000 0.271 120 R C -2.675 173.614 176.300 -0.018 0.000 1.021 120 R CA -1.535 54.556 56.100 -0.015 0.000 0.893 120 R CB 1.010 31.296 30.300 -0.024 0.000 1.244 120 R HN -0.072 nan 8.270 nan 0.000 0.464 121 P HA 0.447 nan 4.420 nan 0.000 0.287 121 P C -0.699 176.563 177.300 -0.063 0.000 1.290 121 P CA -0.619 62.465 63.100 -0.027 0.000 0.889 121 P CB 1.558 33.248 31.700 -0.016 0.000 1.190 122 V N 2.075 121.955 119.914 -0.057 0.000 2.326 122 V HA 0.245 4.360 4.120 -0.010 0.000 0.254 122 V C 0.876 176.829 176.094 -0.235 0.000 1.022 122 V CA -0.414 61.839 62.300 -0.078 0.000 1.074 122 V CB -0.373 31.464 31.823 0.022 0.000 1.305 122 V HN 0.429 nan 8.190 nan 0.000 0.506 123 R N 3.269 123.446 120.500 -0.538 0.000 3.247 123 R HA 0.040 4.374 4.340 -0.010 0.000 0.212 123 R C 1.416 176.936 176.300 -1.299 0.000 1.604 123 R CA -0.165 55.041 56.100 -1.490 0.000 1.279 123 R CB 0.097 29.673 30.300 -1.206 0.000 1.277 123 R HN 0.891 nan 8.270 nan 0.000 0.669 124 W N 2.362 123.176 121.300 -0.810 0.000 2.381 124 W HA -0.213 4.441 4.660 -0.010 0.000 0.301 124 W C 0.950 177.311 176.519 -0.262 0.000 1.205 124 W CA 0.565 57.689 57.345 -0.368 0.000 1.285 124 W CB -1.096 28.300 29.460 -0.107 0.000 1.133 124 W HN 0.551 nan 8.180 nan 0.000 0.521 125 W N 2.040 122.849 121.300 -0.817 0.000 2.321 125 W HA -0.128 4.527 4.660 -0.009 0.000 0.285 125 W C 2.064 178.468 176.519 -0.192 0.000 1.213 125 W CA 1.850 58.813 57.345 -0.638 0.000 1.205 125 W CB -1.310 27.612 29.460 -0.896 0.000 1.134 125 W HN -0.173 nan 8.180 nan 0.000 0.549 126 R N 0.488 120.632 120.500 -0.594 0.000 2.015 126 R HA 0.048 4.382 4.340 -0.010 0.000 0.212 126 R C 2.290 178.486 176.300 -0.174 0.000 1.304 126 R CA 0.996 56.923 56.100 -0.289 0.000 1.040 126 R CB -0.988 29.093 30.300 -0.365 0.000 0.915 126 R HN 0.030 nan 8.270 nan 0.000 0.465 127 V N 2.734 122.500 119.914 -0.246 0.000 2.636 127 V HA -0.264 3.851 4.120 -0.010 0.000 0.258 127 V C 2.314 178.383 176.094 -0.042 0.000 1.092 127 V CA 1.567 63.786 62.300 -0.135 0.000 1.110 127 V CB -0.734 30.992 31.823 -0.163 0.000 0.685 127 V HN 0.292 nan 8.190 nan 0.000 0.481 128 L N -0.323 120.908 121.223 0.014 0.000 1.932 128 L HA -0.135 4.199 4.340 -0.010 0.000 0.217 128 L C 0.358 177.316 176.870 0.147 0.000 1.077 128 L CA 2.177 57.057 54.840 0.067 0.000 0.765 128 L CB -1.987 40.160 42.059 0.148 0.000 0.888 128 L HN 0.324 nan 8.230 nan 0.000 0.433 129 P HA -0.160 nan 4.420 nan 0.000 0.215 129 P C 1.906 179.401 177.300 0.325 0.000 1.157 129 P CA 1.294 64.631 63.100 0.396 0.000 0.874 129 P CB 0.028 31.873 31.700 0.242 0.000 0.790 130 V N -0.497 119.486 119.914 0.115 0.000 2.515 130 V HA -0.214 3.900 4.120 -0.010 0.000 0.250 130 V C 2.390 178.518 176.094 0.056 0.000 1.058 130 V CA 1.799 64.124 62.300 0.042 0.000 1.064 130 V CB -0.879 30.918 31.823 -0.043 0.000 0.675 130 V HN 0.080 nan 8.190 nan 0.000 0.461 131 K N -0.228 120.199 120.400 0.046 0.000 2.098 131 K HA 0.014 4.328 4.320 -0.010 0.000 0.203 131 K C 1.769 178.395 176.600 0.043 0.000 1.051 131 K CA 1.042 57.325 56.287 -0.007 0.000 0.957 131 K CB -0.378 32.072 32.500 -0.084 0.000 0.738 131 K HN 0.411 nan 8.250 nan 0.000 0.447 132 F N -0.293 119.581 119.950 -0.127 0.000 1.978 132 F HA -0.209 4.312 4.527 -0.010 0.000 0.296 132 F C 1.527 177.368 175.800 0.067 0.000 1.251 132 F CA 1.220 59.116 58.000 -0.173 0.000 1.166 132 F CB -0.305 38.527 39.000 -0.280 0.000 0.965 132 F HN -0.035 nan 8.300 nan 0.000 0.498 133 F N 1.258 121.253 119.950 0.075 0.000 2.141 133 F HA -0.228 4.293 4.527 -0.010 0.000 0.300 133 F C 2.484 178.434 175.800 0.250 0.000 1.079 133 F CA 1.377 59.400 58.000 0.038 0.000 1.264 133 F CB -1.591 37.481 39.000 0.120 0.000 1.011 133 F HN 0.199 nan 8.300 nan 0.000 0.487 134 G N -0.240 108.763 108.800 0.337 0.000 2.552 134 G HA2 -0.170 3.785 3.960 -0.010 0.000 0.216 134 G HA3 -0.170 3.785 3.960 -0.010 0.000 0.216 134 G C 2.067 177.116 174.900 0.249 0.000 1.240 134 G CA 0.871 46.100 45.100 0.214 0.000 0.796 134 G HN 0.508 nan 8.290 nan 0.000 0.568 135 G N 0.440 109.392 108.800 0.252 0.000 2.432 135 G HA2 -0.111 3.843 3.960 -0.010 0.000 0.219 135 G HA3 -0.111 3.843 3.960 -0.010 0.000 0.219 135 G C 1.697 176.841 174.900 0.407 0.000 1.135 135 G CA 0.891 46.195 45.100 0.339 0.000 0.767 135 G HN 0.437 nan 8.290 nan 0.000 0.550 136 L N 1.507 123.029 121.223 0.499 0.000 2.551 136 L HA 0.152 4.486 4.340 -0.010 0.000 0.230 136 L C 2.186 179.094 176.870 0.063 0.000 1.163 136 L CA 1.708 56.617 54.840 0.114 0.000 0.826 136 L CB -0.353 41.639 42.059 -0.112 0.000 0.943 136 L HN 0.135 nan 8.230 nan 0.000 0.452 137 G N -3.129 105.785 108.800 0.190 0.000 2.739 137 G HA2 -0.025 3.929 3.960 -0.010 0.000 0.200 137 G HA3 -0.025 3.929 3.960 -0.010 0.000 0.200 137 G C 1.235 176.237 174.900 0.171 0.000 1.069 137 G CA 0.579 45.792 45.100 0.188 0.000 0.768 137 G HN 0.366 nan 8.290 nan 0.000 0.565 138 T N 1.652 116.316 114.554 0.184 0.000 2.904 138 T HA 0.101 4.445 4.350 -0.010 0.000 0.267 138 T C 2.303 177.070 174.700 0.111 0.000 1.059 138 T CA 0.533 62.724 62.100 0.152 0.000 1.137 138 T CB -0.005 68.933 68.868 0.116 0.000 0.879 138 T HN 0.101 nan 8.240 nan 0.000 0.467 139 L N 0.595 121.874 121.223 0.094 0.000 2.253 139 L HA 0.249 4.584 4.340 -0.010 0.000 0.205 139 L C 3.046 179.909 176.870 -0.013 0.000 1.078 139 L CA 0.812 55.672 54.840 0.034 0.000 0.805 139 L CB -0.895 41.164 42.059 -0.000 0.000 0.963 139 L HN 0.339 nan 8.230 nan 0.000 0.459 140 G N 0.155 108.942 108.800 -0.021 0.000 2.462 140 G HA2 -0.206 3.748 3.960 -0.010 0.000 0.220 140 G HA3 -0.206 3.748 3.960 -0.010 0.000 0.220 140 G C 1.515 176.409 174.900 -0.009 0.000 1.121 140 G CA 0.802 45.886 45.100 -0.027 0.000 0.758 140 G HN 0.484 nan 8.290 nan 0.000 0.559 141 G N -0.374 108.436 108.800 0.016 0.000 2.572 141 G HA2 0.361 4.315 3.960 -0.010 0.000 0.216 141 G HA3 0.361 4.315 3.960 -0.010 0.000 0.216 141 G C 1.095 175.998 174.900 0.005 0.000 1.133 141 G CA 0.531 45.636 45.100 0.009 0.000 0.791 141 G HN 1.459 nan 8.290 nan 0.000 0.538 142 G N -0.106 108.702 108.800 0.014 0.000 2.414 142 G HA2 -0.211 3.743 3.960 -0.010 0.000 0.256 142 G HA3 -0.211 3.743 3.960 -0.010 0.000 0.256 142 G C 0.133 175.052 174.900 0.031 0.000 1.128 142 G CA 0.129 45.239 45.100 0.017 0.000 0.944 142 G HN 0.383 nan 8.290 nan 0.000 0.500 143 M N -0.653 118.976 119.600 0.047 0.000 2.371 143 M HA 0.428 4.902 4.480 -0.010 0.000 0.301 143 M C 1.177 177.516 176.300 0.065 0.000 1.173 143 M CA -0.850 54.490 55.300 0.066 0.000 1.020 143 M CB 1.486 34.148 32.600 0.103 0.000 1.490 143 M HN -0.059 nan 8.290 nan 0.000 0.485 144 V N 3.632 123.593 119.914 0.079 0.000 1.956 144 V HA 0.158 4.272 4.120 -0.010 0.000 0.248 144 V C -0.230 175.919 176.094 0.092 0.000 1.615 144 V CA 0.402 62.746 62.300 0.073 0.000 1.558 144 V CB -1.821 30.052 31.823 0.084 0.000 1.529 144 V HN 0.479 nan 8.190 nan 0.000 0.505 145 L N 1.406 122.672 121.223 0.073 0.000 2.422 145 L HA 0.791 5.125 4.340 -0.010 0.000 0.264 145 L C 0.547 177.439 176.870 0.037 0.000 0.984 145 L CA -0.569 54.324 54.840 0.089 0.000 0.819 145 L CB 2.149 44.294 42.059 0.143 0.000 1.330 145 L HN 0.428 nan 8.230 nan 0.000 0.410 146 G N 0.343 109.161 108.800 0.029 0.000 2.462 146 G HA2 0.474 4.429 3.960 -0.010 0.000 0.319 146 G HA3 0.474 4.429 3.960 -0.010 0.000 0.319 146 G C 0.449 175.396 174.900 0.078 0.000 1.171 146 G CA -0.656 44.436 45.100 -0.013 0.000 0.920 146 G HN 0.822 nan 8.290 nan 0.000 0.499 147 R N 0.344 120.880 120.500 0.060 0.000 2.313 147 R HA 0.368 4.702 4.340 -0.010 0.000 0.199 147 R C 1.853 178.239 176.300 0.144 0.000 0.958 147 R CA 0.570 56.811 56.100 0.235 0.000 1.047 147 R CB -0.200 30.260 30.300 0.267 0.000 0.955 147 R HN 0.413 nan 8.270 nan 0.000 0.481 148 A N 2.036 124.937 122.820 0.135 0.000 2.106 148 A HA -0.187 4.128 4.320 -0.010 0.000 0.207 148 A C 2.398 180.099 177.584 0.195 0.000 1.226 148 A CA 1.992 54.207 52.037 0.297 0.000 0.783 148 A CB -1.645 17.623 19.000 0.447 0.000 0.826 148 A HN 0.459 nan 8.150 nan 0.000 0.507 149 G N -0.738 108.153 108.800 0.152 0.000 2.421 149 G HA2 -0.097 3.857 3.960 -0.010 0.000 0.216 149 G HA3 -0.097 3.857 3.960 -0.010 0.000 0.216 149 G C -0.252 174.667 174.900 0.031 0.000 1.171 149 G CA 1.315 46.466 45.100 0.085 0.000 0.775 149 G HN 0.499 nan 8.290 nan 0.000 0.543 150 P HA -0.157 nan 4.420 nan 0.000 0.220 150 P C 1.955 179.136 177.300 -0.198 0.000 1.155 150 P CA 2.198 65.240 63.100 -0.098 0.000 0.880 150 P CB -0.241 31.413 31.700 -0.076 0.000 0.790 151 T N -1.946 112.537 114.554 -0.118 0.000 2.942 151 T HA -0.040 4.305 4.350 -0.010 0.000 0.265 151 T C 1.823 176.486 174.700 -0.061 0.000 1.062 151 T CA 0.695 62.725 62.100 -0.117 0.000 1.139 151 T CB -0.953 67.918 68.868 0.006 0.000 0.883 151 T HN -0.096 nan 8.240 nan 0.000 0.468 152 V N 1.816 121.727 119.914 -0.005 0.000 2.255 152 V HA -0.273 3.842 4.120 -0.010 0.000 0.247 152 V C 2.738 178.819 176.094 -0.021 0.000 1.051 152 V CA 2.074 64.385 62.300 0.017 0.000 1.018 152 V CB -0.690 31.174 31.823 0.068 0.000 0.641 152 V HN 0.482 nan 8.190 nan 0.000 0.445 153 Q N -0.642 119.133 119.800 -0.042 0.000 2.084 153 Q HA -0.196 4.138 4.340 -0.010 0.000 0.202 153 Q C 2.194 178.141 176.000 -0.090 0.000 0.978 153 Q CA 1.826 57.591 55.803 -0.063 0.000 0.844 153 Q CB -0.071 28.624 28.738 -0.071 0.000 0.898 153 Q HN 0.554 nan 8.270 nan 0.000 0.426 154 I N 0.506 120.995 120.570 -0.135 0.000 2.361 154 I HA -0.166 3.998 4.170 -0.010 0.000 0.251 154 I C 2.228 178.268 176.117 -0.128 0.000 1.133 154 I CA 1.369 62.569 61.300 -0.167 0.000 1.413 154 I CB -1.773 36.062 38.000 -0.275 0.000 1.073 154 I HN 0.362 nan 8.210 nan 0.000 0.424 155 G N 1.261 110.001 108.800 -0.099 0.000 2.604 155 G HA2 -0.189 3.765 3.960 -0.010 0.000 0.216 155 G HA3 -0.189 3.765 3.960 -0.010 0.000 0.216 155 G C 1.760 176.621 174.900 -0.064 0.000 1.265 155 G CA 1.019 46.076 45.100 -0.072 0.000 0.804 155 G HN 0.418 nan 8.290 nan 0.000 0.579 156 G N 1.149 109.921 108.800 -0.047 0.000 2.574 156 G HA2 -0.369 3.585 3.960 -0.010 0.000 0.220 156 G HA3 -0.369 3.585 3.960 -0.010 0.000 0.220 156 G C 1.758 176.631 174.900 -0.045 0.000 1.173 156 G CA 1.562 46.638 45.100 -0.041 0.000 0.772 156 G HN 0.487 nan 8.290 nan 0.000 0.585 157 N N 0.387 119.063 118.700 -0.040 0.000 2.149 157 N HA -0.051 4.683 4.740 -0.010 0.000 0.188 157 N C 2.135 177.593 175.510 -0.086 0.000 1.019 157 N CA 0.996 54.041 53.050 -0.007 0.000 0.857 157 N CB -0.213 38.289 38.487 0.024 0.000 0.997 157 N HN 0.434 nan 8.380 nan 0.000 0.426 158 I N -0.311 120.189 120.570 -0.115 0.000 2.394 158 I HA -0.129 4.036 4.170 -0.010 0.000 0.251 158 I C 2.305 178.314 176.117 -0.180 0.000 1.136 158 I CA 0.950 62.146 61.300 -0.174 0.000 1.425 158 I CB -0.556 37.360 38.000 -0.141 0.000 1.079 158 I HN 0.208 nan 8.210 nan 0.000 0.425 159 G N 0.849 109.579 108.800 -0.118 0.000 2.414 159 G HA2 -0.281 3.674 3.960 -0.010 0.000 0.215 159 G HA3 -0.281 3.674 3.960 -0.010 0.000 0.215 159 G C 1.730 176.573 174.900 -0.095 0.000 1.188 159 G CA 0.539 45.587 45.100 -0.087 0.000 0.783 159 G HN 0.170 nan 8.290 nan 0.000 0.537 160 R N 0.302 120.751 120.500 -0.085 0.000 2.105 160 R HA 0.065 4.399 4.340 -0.010 0.000 0.239 160 R C 2.396 178.581 176.300 -0.192 0.000 1.135 160 R CA 1.627 57.705 56.100 -0.037 0.000 0.967 160 R CB -0.724 29.625 30.300 0.081 0.000 0.861 160 R HN 0.417 nan 8.270 nan 0.000 0.442 161 M N -0.069 119.189 119.600 -0.570 0.000 2.117 161 M HA -0.136 4.339 4.480 -0.010 0.000 0.262 161 M C 1.636 177.610 176.300 -0.543 0.000 1.065 161 M CA 2.051 56.628 55.300 -1.205 0.000 1.114 161 M CB 0.064 31.764 32.600 -1.500 0.000 1.361 161 M HN 0.122 nan 8.290 nan 0.000 0.408 162 V N -0.778 118.981 119.914 -0.257 0.000 2.548 162 V HA -0.188 3.926 4.120 -0.010 0.000 0.249 162 V C 2.302 178.466 176.094 0.117 0.000 1.055 162 V CA 0.985 63.289 62.300 0.008 0.000 1.065 162 V CB -1.513 30.356 31.823 0.076 0.000 0.681 162 V HN 0.489 nan 8.190 nan 0.000 0.462 163 L N 1.691 122.935 121.223 0.034 0.000 1.956 163 L HA -0.179 4.155 4.340 -0.010 0.000 0.216 163 L C 2.227 179.163 176.870 0.110 0.000 1.073 163 L CA 2.471 57.360 54.840 0.083 0.000 0.762 163 L CB -1.174 40.919 42.059 0.057 0.000 0.889 163 L HN 0.282 nan 8.230 nan 0.000 0.433 164 D N -0.255 120.205 120.400 0.100 0.000 2.103 164 D HA -0.233 4.401 4.640 -0.010 0.000 0.190 164 D C 2.304 178.653 176.300 0.081 0.000 0.997 164 D CA 2.104 56.192 54.000 0.148 0.000 0.833 164 D CB -0.380 40.609 40.800 0.316 0.000 0.961 164 D HN 0.453 nan 8.370 nan 0.000 0.447 165 I N 0.098 120.665 120.570 -0.006 0.000 2.094 165 I HA -0.340 3.824 4.170 -0.010 0.000 0.236 165 I C 1.953 177.938 176.117 -0.221 0.000 1.016 165 I CA 1.407 62.603 61.300 -0.173 0.000 1.294 165 I CB -0.455 37.309 38.000 -0.393 0.000 1.006 165 I HN -0.054 nan 8.210 nan 0.000 0.397 166 F N 0.841 120.805 119.950 0.023 0.000 2.816 166 F HA 0.146 4.667 4.527 -0.010 0.000 0.302 166 F C 0.684 176.505 175.800 0.035 0.000 1.178 166 F CA 0.026 58.045 58.000 0.032 0.000 1.421 166 F CB -0.556 38.468 39.000 0.041 0.000 1.114 166 F HN -0.031 nan 8.300 nan 0.000 0.573 167 R N 1.585 122.178 120.500 0.155 0.000 2.205 167 R HA -0.172 4.162 4.340 -0.010 0.000 0.308 167 R C -1.231 175.145 176.300 0.126 0.000 1.114 167 R CA 0.312 56.482 56.100 0.118 0.000 1.049 167 R CB -1.409 28.940 30.300 0.081 0.000 2.891 167 R HN 0.312 nan 8.270 nan 0.000 0.511 168 L N 3.062 124.355 121.223 0.117 0.000 2.365 168 L HA 0.510 4.844 4.340 -0.010 0.000 0.273 168 L C 0.569 177.488 176.870 0.082 0.000 1.000 168 L CA -0.940 53.958 54.840 0.097 0.000 0.819 168 L CB 2.118 44.235 42.059 0.096 0.000 1.284 168 L HN 0.306 nan 8.230 nan 0.000 0.418 169 K N 0.904 121.347 120.400 0.070 0.000 2.240 169 K HA 0.801 5.115 4.320 -0.010 0.000 0.237 169 K C 0.040 176.681 176.600 0.069 0.000 1.027 169 K CA -0.247 56.080 56.287 0.066 0.000 0.937 169 K CB 1.452 33.985 32.500 0.056 0.000 1.171 169 K HN 0.825 nan 8.250 nan 0.000 0.479 170 G N 0.839 109.682 108.800 0.071 0.000 2.712 170 G HA2 -0.160 3.794 3.960 -0.010 0.000 0.686 170 G HA3 -0.160 3.794 3.960 -0.010 0.000 0.686 170 G C -0.435 174.530 174.900 0.107 0.000 1.321 170 G CA -0.529 44.617 45.100 0.077 0.000 0.813 170 G HN 0.639 nan 8.290 nan 0.000 0.599 171 D N -0.266 120.206 120.400 0.121 0.000 2.323 171 D HA 0.022 4.656 4.640 -0.010 0.000 0.209 171 D C 1.944 178.384 176.300 0.233 0.000 0.973 171 D CA 1.052 55.180 54.000 0.213 0.000 0.874 171 D CB 0.244 41.120 40.800 0.128 0.000 0.930 171 D HN 0.597 nan 8.370 nan 0.000 0.521 172 E N 0.619 120.890 120.200 0.118 0.000 2.033 172 E HA -0.031 4.313 4.350 -0.010 0.000 0.189 172 E C 1.804 178.464 176.600 0.100 0.000 0.979 172 E CA 0.531 56.983 56.400 0.088 0.000 0.802 172 E CB 0.117 29.852 29.700 0.057 0.000 0.763 172 E HN 0.098 nan 8.360 nan 0.000 0.449 173 A N 1.101 123.973 122.820 0.087 0.000 2.216 173 A HA -0.132 4.182 4.320 -0.010 0.000 0.214 173 A C 1.985 179.618 177.584 0.081 0.000 1.160 173 A CA 0.930 53.013 52.037 0.076 0.000 0.725 173 A CB -0.314 18.727 19.000 0.068 0.000 0.784 173 A HN 0.110 nan 8.150 nan 0.000 0.472 174 R N -1.678 118.887 120.500 0.109 0.000 2.024 174 R HA 0.038 4.372 4.340 -0.010 0.000 0.216 174 R C 2.003 178.328 176.300 0.042 0.000 1.259 174 R CA 0.939 57.080 56.100 0.068 0.000 1.001 174 R CB -0.364 29.973 30.300 0.062 0.000 0.881 174 R HN 0.534 nan 8.270 nan 0.000 0.459 175 H N -0.062 119.019 119.070 0.018 0.000 2.394 175 H HA -0.131 4.419 4.556 -0.010 0.000 0.297 175 H C 1.940 177.264 175.328 -0.006 0.000 1.113 175 H CA 2.176 58.225 56.048 0.002 0.000 1.277 175 H CB -0.400 29.356 29.762 -0.010 0.000 1.370 175 H HN 0.229 nan 8.280 nan 0.000 0.506 176 T N 0.485 115.114 114.554 0.125 0.000 2.542 176 T HA -0.123 4.221 4.350 -0.010 0.000 0.257 176 T C 2.228 176.947 174.700 0.033 0.000 1.111 176 T CA 1.328 63.466 62.100 0.064 0.000 1.203 176 T CB -0.490 68.410 68.868 0.053 0.000 0.866 176 T HN 0.177 nan 8.240 nan 0.000 0.399 177 L N 0.751 121.990 121.223 0.026 0.000 2.137 177 L HA -0.146 4.189 4.340 -0.010 0.000 0.213 177 L C 2.497 179.361 176.870 -0.010 0.000 1.085 177 L CA 1.181 56.023 54.840 0.004 0.000 0.760 177 L CB -0.597 41.466 42.059 0.007 0.000 0.893 177 L HN 0.295 nan 8.230 nan 0.000 0.434 178 L N -0.737 120.481 121.223 -0.010 0.000 2.179 178 L HA -0.076 4.259 4.340 -0.010 0.000 0.208 178 L C 2.605 179.462 176.870 -0.022 0.000 1.096 178 L CA 1.046 55.870 54.840 -0.027 0.000 0.779 178 L CB -0.104 41.923 42.059 -0.053 0.000 0.922 178 L HN 0.188 nan 8.230 nan 0.000 0.443 179 A N -0.849 121.967 122.820 -0.007 0.000 1.935 179 A HA -0.141 4.173 4.320 -0.010 0.000 0.214 179 A C 2.326 179.906 177.584 -0.007 0.000 1.178 179 A CA 1.456 53.489 52.037 -0.006 0.000 0.640 179 A CB -0.822 18.182 19.000 0.006 0.000 0.825 179 A HN 0.532 nan 8.150 nan 0.000 0.447 180 T N -1.936 112.616 114.554 -0.003 0.000 2.777 180 T HA 0.003 4.347 4.350 -0.010 0.000 0.266 180 T C 1.951 176.642 174.700 -0.015 0.000 1.040 180 T CA 1.944 64.040 62.100 -0.007 0.000 1.141 180 T CB -0.888 67.978 68.868 -0.003 0.000 0.868 180 T HN 0.368 nan 8.240 nan 0.000 0.444 181 G N 1.259 110.046 108.800 -0.021 0.000 2.476 181 G HA2 -0.040 3.914 3.960 -0.010 0.000 0.218 181 G HA3 -0.040 3.914 3.960 -0.010 0.000 0.218 181 G C 2.005 176.894 174.900 -0.018 0.000 1.164 181 G CA 1.139 46.221 45.100 -0.029 0.000 0.768 181 G HN 0.809 nan 8.290 nan 0.000 0.560 182 A N 0.996 123.811 122.820 -0.008 0.000 1.933 182 A HA 0.256 4.571 4.320 -0.010 0.000 0.218 182 A C 2.804 180.412 177.584 0.039 0.000 1.175 182 A CA 2.345 54.391 52.037 0.015 0.000 0.628 182 A CB -0.727 18.285 19.000 0.020 0.000 0.814 182 A HN 0.795 nan 8.150 nan 0.000 0.444 183 A N -0.087 122.748 122.820 0.025 0.000 1.841 183 A HA 0.214 4.528 4.320 -0.010 0.000 0.214 183 A C 2.521 180.108 177.584 0.004 0.000 1.195 183 A CA 1.981 54.031 52.037 0.022 0.000 0.611 183 A CB -1.224 17.768 19.000 -0.014 0.000 0.835 183 A HN 1.172 nan 8.150 nan 0.000 0.443 184 A N -0.478 122.336 122.820 -0.009 0.000 2.032 184 A HA 0.035 4.349 4.320 -0.010 0.000 0.221 184 A C 2.261 179.852 177.584 0.012 0.000 1.165 184 A CA 2.105 54.137 52.037 -0.008 0.000 0.645 184 A CB -1.295 17.696 19.000 -0.016 0.000 0.807 184 A HN 0.726 nan 8.150 nan 0.000 0.453 185 G N -0.235 108.574 108.800 0.015 0.000 2.464 185 G HA2 -0.090 3.864 3.960 -0.010 0.000 0.214 185 G HA3 -0.090 3.864 3.960 -0.010 0.000 0.214 185 G C 1.390 176.334 174.900 0.072 0.000 1.218 185 G CA 0.940 46.056 45.100 0.027 0.000 0.794 185 G HN 0.586 nan 8.290 nan 0.000 0.542 186 L N 1.475 122.744 121.223 0.077 0.000 2.349 186 L HA 0.147 4.481 4.340 -0.010 0.000 0.220 186 L C 2.831 179.792 176.870 0.153 0.000 1.130 186 L CA 1.699 56.609 54.840 0.117 0.000 0.791 186 L CB -0.398 41.644 42.059 -0.029 0.000 0.918 186 L HN 0.256 nan 8.230 nan 0.000 0.444 187 A N -0.435 122.429 122.820 0.073 0.000 1.840 187 A HA 0.043 4.358 4.320 -0.010 0.000 0.214 187 A C 2.383 179.992 177.584 0.042 0.000 1.198 187 A CA 1.248 53.306 52.037 0.034 0.000 0.608 187 A CB -1.155 17.836 19.000 -0.015 0.000 0.839 187 A HN 0.480 nan 8.150 nan 0.000 0.443 188 A N -0.485 122.378 122.820 0.072 0.000 2.172 188 A HA 0.293 4.607 4.320 -0.010 0.000 0.216 188 A C 2.221 179.919 177.584 0.190 0.000 1.154 188 A CA 1.625 53.742 52.037 0.133 0.000 0.701 188 A CB -0.664 18.452 19.000 0.194 0.000 0.789 188 A HN 0.951 nan 8.150 nan 0.000 0.465 189 A N -1.718 121.211 122.820 0.182 0.000 2.016 189 A HA 0.300 4.614 4.320 -0.010 0.000 0.217 189 A C 1.212 178.776 177.584 -0.033 0.000 1.162 189 A CA 1.012 53.123 52.037 0.123 0.000 0.662 189 A CB -0.260 18.843 19.000 0.171 0.000 0.812 189 A HN 0.484 nan 8.150 nan 0.000 0.450 190 F N -1.791 118.193 119.950 0.057 0.000 2.838 190 F HA 0.257 4.778 4.527 -0.010 0.000 0.329 190 F C 0.544 176.245 175.800 -0.164 0.000 1.116 190 F CA -0.443 57.574 58.000 0.029 0.000 1.155 190 F CB -0.469 38.569 39.000 0.062 0.000 1.106 190 F HN 0.275 nan 8.300 nan 0.000 0.538 191 N N 1.838 120.411 118.700 -0.212 0.000 2.705 191 N HA -0.212 4.523 4.740 -0.010 0.000 0.255 191 N C -0.510 174.889 175.510 -0.185 0.000 1.008 191 N CA 0.779 53.533 53.050 -0.492 0.000 0.742 191 N CB -0.593 37.403 38.487 -0.818 0.000 0.906 191 N HN 0.348 nan 8.380 nan 0.000 0.541 192 A N 0.457 123.230 122.820 -0.079 0.000 3.159 192 A HA 0.443 4.757 4.320 -0.010 0.000 0.330 192 A C -1.038 176.496 177.584 -0.083 0.000 1.032 192 A CA -0.690 51.307 52.037 -0.067 0.000 0.841 192 A CB 0.894 19.864 19.000 -0.050 0.000 1.093 192 A HN 0.291 nan 8.150 nan 0.000 0.478 193 P HA -0.269 nan 4.420 nan 0.000 0.217 193 P C 1.622 178.817 177.300 -0.174 0.000 1.162 193 P CA 1.241 64.266 63.100 -0.126 0.000 0.901 193 P CB 0.080 31.714 31.700 -0.110 0.000 0.793 194 L N -0.488 120.647 121.223 -0.147 0.000 1.989 194 L HA -0.193 4.142 4.340 -0.010 0.000 0.211 194 L C 2.882 179.674 176.870 -0.130 0.000 1.071 194 L CA 2.010 56.759 54.840 -0.152 0.000 0.749 194 L CB -1.587 40.419 42.059 -0.089 0.000 0.890 194 L HN -0.030 nan 8.230 nan 0.000 0.431 195 A N 0.320 123.076 122.820 -0.106 0.000 2.024 195 A HA -0.136 4.179 4.320 -0.010 0.000 0.220 195 A C 2.351 179.889 177.584 -0.077 0.000 1.164 195 A CA 1.799 53.778 52.037 -0.097 0.000 0.643 195 A CB -1.118 17.797 19.000 -0.141 0.000 0.806 195 A HN 0.500 nan 8.150 nan 0.000 0.451 196 G N 0.167 108.914 108.800 -0.088 0.000 2.464 196 G HA2 -0.147 3.807 3.960 -0.010 0.000 0.214 196 G HA3 -0.147 3.807 3.960 -0.010 0.000 0.214 196 G C 1.504 176.384 174.900 -0.034 0.000 1.218 196 G CA 0.984 46.057 45.100 -0.045 0.000 0.794 196 G HN 0.453 nan 8.290 nan 0.000 0.542 197 I N 0.592 121.076 120.570 -0.145 0.000 2.185 197 I HA -0.188 3.976 4.170 -0.010 0.000 0.246 197 I C 2.581 178.652 176.117 -0.076 0.000 1.088 197 I CA 0.712 61.904 61.300 -0.180 0.000 1.347 197 I CB -0.203 37.551 38.000 -0.409 0.000 1.041 197 I HN 0.079 nan 8.210 nan 0.000 0.415 198 L N -0.620 120.572 121.223 -0.051 0.000 2.201 198 L HA -0.193 4.141 4.340 -0.010 0.000 0.212 198 L C 2.431 179.342 176.870 0.069 0.000 1.105 198 L CA 1.704 56.543 54.840 -0.002 0.000 0.775 198 L CB -0.979 41.078 42.059 -0.004 0.000 0.913 198 L HN 0.240 nan 8.230 nan 0.000 0.440 199 F N 0.491 120.377 119.950 -0.107 0.000 2.146 199 F HA -0.201 4.321 4.527 -0.009 0.000 0.298 199 F C 2.348 178.090 175.800 -0.097 0.000 1.096 199 F CA 0.921 58.853 58.000 -0.114 0.000 1.275 199 F CB -0.094 38.820 39.000 -0.144 0.000 1.008 199 F HN -0.096 nan 8.300 nan 0.000 0.480 200 I N 1.573 122.121 120.570 -0.036 0.000 2.036 200 I HA -0.283 3.881 4.170 -0.010 0.000 0.231 200 I C 2.572 178.605 176.117 -0.139 0.000 1.044 200 I CA 1.745 62.972 61.300 -0.122 0.000 1.315 200 I CB -1.769 36.197 38.000 -0.056 0.000 1.051 200 I HN 0.222 nan 8.210 nan 0.000 0.391 201 I N -0.883 119.636 120.570 -0.084 0.000 3.284 201 I HA -0.190 3.974 4.170 -0.010 0.000 0.298 201 I C 1.554 177.615 176.117 -0.095 0.000 1.316 201 I CA 1.481 62.733 61.300 -0.080 0.000 1.346 201 I CB -0.480 37.495 38.000 -0.043 0.000 1.041 201 I HN 0.530 nan 8.210 nan 0.000 0.550 202 E N 0.364 120.485 120.200 -0.131 0.000 2.608 202 E HA -0.054 4.290 4.350 -0.010 0.000 0.204 202 E C 1.392 177.875 176.600 -0.196 0.000 0.884 202 E CA 0.272 56.594 56.400 -0.129 0.000 1.533 202 E CB 0.369 30.027 29.700 -0.070 0.000 1.559 202 E HN 0.480 nan 8.360 nan 0.000 0.864 203 E N -0.480 119.522 120.200 -0.330 0.000 2.940 203 E HA 0.137 4.481 4.350 -0.010 0.000 0.203 203 E C 1.755 178.107 176.600 -0.412 0.000 0.995 203 E CA 0.480 56.619 56.400 -0.436 0.000 1.396 203 E CB 0.048 29.279 29.700 -0.781 0.000 1.310 203 E HN 0.031 nan 8.360 nan 0.000 0.613 204 M N 1.112 120.405 119.600 -0.511 0.000 2.086 204 M HA 0.022 4.497 4.480 -0.010 0.000 0.261 204 M C 1.468 177.670 176.300 -0.163 0.000 1.067 204 M CA 0.861 55.974 55.300 -0.312 0.000 1.116 204 M CB -1.223 31.211 32.600 -0.276 0.000 1.348 204 M HN 0.065 nan 8.290 nan 0.000 0.407 205 R N 1.446 121.855 120.500 -0.151 0.000 2.829 205 R HA -0.074 4.261 4.340 -0.010 0.000 0.267 205 R C -2.253 174.002 176.300 -0.074 0.000 0.985 205 R CA -0.536 55.505 56.100 -0.099 0.000 1.128 205 R CB -0.280 29.948 30.300 -0.120 0.000 1.010 205 R HN -0.030 nan 8.270 nan 0.000 0.449 206 P HA 0.026 nan 4.420 nan 0.000 0.268 206 P C -0.708 176.566 177.300 -0.044 0.000 1.282 206 P CA 0.262 63.363 63.100 0.002 0.000 0.880 206 P CB 0.874 32.589 31.700 0.024 0.000 0.971 207 Q N 1.702 121.464 119.800 -0.063 0.000 2.329 207 Q HA 0.128 4.463 4.340 -0.010 0.000 0.208 207 Q C -0.355 175.214 176.000 -0.719 0.000 0.934 207 Q CA 0.593 56.194 55.803 -0.337 0.000 0.951 207 Q CB -0.106 28.415 28.738 -0.362 0.000 1.017 207 Q HN 0.515 nan 8.270 nan 0.000 0.490 208 F N 0.611 120.561 119.950 -0.001 0.000 2.526 208 F HA 0.216 4.737 4.527 -0.010 0.000 0.379 208 F C -0.381 175.432 175.800 0.020 0.000 1.506 208 F CA -0.715 57.291 58.000 0.011 0.000 1.076 208 F CB 0.659 39.667 39.000 0.013 0.000 1.746 208 F HN -0.072 nan 8.300 nan 0.000 0.520 209 R N -1.029 119.539 120.500 0.113 0.000 6.239 209 R HA 0.081 4.415 4.340 -0.010 0.000 0.243 209 R C -1.511 174.841 176.300 0.087 0.000 0.905 209 R CA -1.015 55.153 56.100 0.114 0.000 1.590 209 R CB -0.461 29.913 30.300 0.124 0.000 1.174 209 R HN 0.086 nan 8.270 nan 0.000 0.787 210 Y N 2.902 123.197 120.300 -0.008 0.000 2.993 210 Y HA 0.108 4.653 4.550 -0.009 0.000 0.340 210 Y C -0.533 175.337 175.900 -0.050 0.000 1.273 210 Y CA 1.937 60.020 58.100 -0.029 0.000 1.545 210 Y CB 0.719 39.164 38.460 -0.025 0.000 1.275 210 Y HN 0.758 nan 8.280 nan 0.000 0.617 211 T N 6.426 120.522 114.554 -0.763 0.000 2.903 211 T HA 0.345 4.689 4.350 -0.010 0.000 0.299 211 T C -0.571 173.733 174.700 -0.659 0.000 1.093 211 T CA -0.962 60.822 62.100 -0.526 0.000 1.002 211 T CB 1.377 70.049 68.868 -0.327 0.000 1.127 211 T HN 0.440 nan 8.240 nan 0.000 0.488 212 L N 1.680 122.687 121.223 -0.360 0.000 2.955 212 L HA 0.361 4.695 4.340 -0.010 0.000 0.238 212 L C -0.130 176.668 176.870 -0.121 0.000 1.359 212 L CA 0.322 55.059 54.840 -0.171 0.000 1.214 212 L CB -1.405 40.613 42.059 -0.069 0.000 1.600 212 L HN 0.530 nan 8.230 nan 0.000 0.442 213 I N -0.665 119.812 120.570 -0.154 0.000 2.312 213 I HA 0.119 4.283 4.170 -0.010 0.000 0.291 213 I C 0.904 176.999 176.117 -0.037 0.000 1.031 213 I CA -0.189 61.075 61.300 -0.059 0.000 1.293 213 I CB 1.148 39.111 38.000 -0.061 0.000 1.403 213 I HN 0.156 nan 8.210 nan 0.000 0.484 214 S N 7.088 122.790 115.700 0.003 0.000 2.700 214 S HA 0.248 4.712 4.470 -0.010 0.000 0.321 214 S C 1.316 175.939 174.600 0.038 0.000 1.161 214 S CA -0.551 57.660 58.200 0.019 0.000 1.078 214 S CB -0.223 62.993 63.200 0.028 0.000 1.302 214 S HN 0.555 nan 8.310 nan 0.000 0.540 215 I N 3.730 124.326 120.570 0.043 0.000 2.399 215 I HA -0.193 3.971 4.170 -0.010 0.000 0.254 215 I C 2.496 178.711 176.117 0.164 0.000 1.146 215 I CA 1.172 62.532 61.300 0.101 0.000 1.412 215 I CB -0.272 37.791 38.000 0.105 0.000 1.076 215 I HN 0.611 nan 8.210 nan 0.000 0.432 216 K N 1.605 122.052 120.400 0.078 0.000 2.155 216 K HA -0.113 4.201 4.320 -0.010 0.000 0.203 216 K C 2.195 178.850 176.600 0.092 0.000 1.052 216 K CA 1.169 57.482 56.287 0.043 0.000 0.948 216 K CB 0.033 32.522 32.500 -0.017 0.000 0.728 216 K HN 0.292 nan 8.250 nan 0.000 0.448 217 A N 0.811 123.676 122.820 0.076 0.000 1.854 217 A HA -0.065 4.249 4.320 -0.010 0.000 0.214 217 A C 2.190 179.823 177.584 0.082 0.000 1.192 217 A CA 1.310 53.384 52.037 0.061 0.000 0.611 217 A CB -0.755 18.268 19.000 0.039 0.000 0.832 217 A HN 0.117 nan 8.150 nan 0.000 0.442 218 V N -0.877 119.088 119.914 0.084 0.000 2.277 218 V HA -0.352 3.762 4.120 -0.010 0.000 0.253 218 V C 2.293 178.430 176.094 0.073 0.000 1.067 218 V CA 2.551 64.885 62.300 0.057 0.000 1.047 218 V CB -1.031 30.816 31.823 0.040 0.000 0.649 218 V HN 0.551 nan 8.190 nan 0.000 0.447 219 F N -0.218 119.723 119.950 -0.015 0.000 2.026 219 F HA -0.205 4.316 4.527 -0.009 0.000 0.296 219 F C 2.249 178.038 175.800 -0.019 0.000 1.133 219 F CA 2.316 60.307 58.000 -0.015 0.000 1.188 219 F CB -0.454 38.537 39.000 -0.015 0.000 0.968 219 F HN 0.023 nan 8.300 nan 0.000 0.476 220 I N -0.222 120.478 120.570 0.216 0.000 2.236 220 I HA -0.352 3.812 4.170 -0.010 0.000 0.249 220 I C 2.608 178.750 176.117 0.041 0.000 1.102 220 I CA 1.425 62.783 61.300 0.096 0.000 1.365 220 I CB -1.344 36.681 38.000 0.041 0.000 1.051 220 I HN 0.298 nan 8.210 nan 0.000 0.420 221 G N 0.724 109.541 108.800 0.029 0.000 2.484 221 G HA2 -0.195 3.760 3.960 -0.010 0.000 0.215 221 G HA3 -0.195 3.760 3.960 -0.010 0.000 0.215 221 G C 1.671 176.564 174.900 -0.011 0.000 1.219 221 G CA 1.029 46.124 45.100 -0.008 0.000 0.791 221 G HN 0.229 nan 8.290 nan 0.000 0.550 222 V N 1.542 121.440 119.914 -0.027 0.000 2.278 222 V HA -0.244 3.870 4.120 -0.010 0.000 0.251 222 V C 2.834 178.916 176.094 -0.020 0.000 1.062 222 V CA 1.563 63.832 62.300 -0.051 0.000 1.038 222 V CB -0.492 31.245 31.823 -0.142 0.000 0.646 222 V HN 0.290 nan 8.190 nan 0.000 0.447 223 I N -0.696 119.880 120.570 0.010 0.000 2.113 223 I HA -0.294 3.871 4.170 -0.010 0.000 0.242 223 I C 2.510 178.644 176.117 0.029 0.000 1.064 223 I CA 2.135 63.457 61.300 0.036 0.000 1.320 223 I CB -0.883 37.161 38.000 0.074 0.000 1.028 223 I HN 0.308 nan 8.210 nan 0.000 0.406 224 M N -0.222 119.388 119.600 0.017 0.000 2.086 224 M HA -0.166 4.308 4.480 -0.010 0.000 0.261 224 M C 2.557 178.877 176.300 0.034 0.000 1.067 224 M CA 1.829 57.137 55.300 0.013 0.000 1.116 224 M CB -1.603 30.984 32.600 -0.021 0.000 1.348 224 M HN 0.309 nan 8.290 nan 0.000 0.407 225 S N -0.114 115.601 115.700 0.025 0.000 2.374 225 S HA -0.162 4.303 4.470 -0.010 0.000 0.227 225 S C 1.944 176.598 174.600 0.090 0.000 1.037 225 S CA 2.243 60.471 58.200 0.046 0.000 1.024 225 S CB -0.320 62.894 63.200 0.023 0.000 0.861 225 S HN 0.520 nan 8.310 nan 0.000 0.456 226 T N 2.847 117.439 114.554 0.063 0.000 2.812 226 T HA 0.059 4.403 4.350 -0.010 0.000 0.264 226 T C 1.790 176.572 174.700 0.136 0.000 1.042 226 T CA 1.222 63.367 62.100 0.076 0.000 1.140 226 T CB -0.271 68.603 68.868 0.011 0.000 0.870 226 T HN 0.329 nan 8.240 nan 0.000 0.445 227 I N 1.585 122.217 120.570 0.103 0.000 2.118 227 I HA -0.169 3.995 4.170 -0.010 0.000 0.241 227 I C 2.444 178.659 176.117 0.162 0.000 1.070 227 I CA 1.490 62.854 61.300 0.107 0.000 1.327 227 I CB -1.182 36.858 38.000 0.066 0.000 1.034 227 I HN 0.261 nan 8.210 nan 0.000 0.405 228 M N -0.132 119.574 119.600 0.177 0.000 2.088 228 M HA -0.282 4.193 4.480 -0.010 0.000 0.256 228 M C 2.474 178.997 176.300 0.372 0.000 1.071 228 M CA 1.857 57.312 55.300 0.258 0.000 1.097 228 M CB -1.735 30.987 32.600 0.202 0.000 1.315 228 M HN 0.254 nan 8.290 nan 0.000 0.406 229 Y N 1.319 121.728 120.300 0.181 0.000 2.014 229 Y HA -0.302 4.242 4.550 -0.010 0.000 0.270 229 Y C 2.627 178.649 175.900 0.204 0.000 1.145 229 Y CA 1.992 60.201 58.100 0.181 0.000 1.106 229 Y CB -0.302 38.226 38.460 0.114 0.000 0.968 229 Y HN 0.110 nan 8.280 nan 0.000 0.484 230 R N 0.531 121.376 120.500 0.574 0.000 2.165 230 R HA -0.262 4.072 4.340 -0.010 0.000 0.254 230 R C 2.234 178.694 176.300 0.267 0.000 1.153 230 R CA 2.204 58.544 56.100 0.400 0.000 0.971 230 R CB -1.275 29.175 30.300 0.251 0.000 0.878 230 R HN 0.566 nan 8.270 nan 0.000 0.449 231 I N -0.521 120.154 120.570 0.175 0.000 2.454 231 I HA -0.244 3.921 4.170 -0.010 0.000 0.254 231 I C 1.454 177.451 176.117 -0.200 0.000 1.156 231 I CA 1.387 62.681 61.300 -0.010 0.000 1.433 231 I CB -0.165 37.746 38.000 -0.148 0.000 1.082 231 I HN 0.036 nan 8.210 nan 0.000 0.432 232 F N -0.178 119.771 119.950 -0.002 0.000 2.717 232 F HA 0.159 4.680 4.527 -0.010 0.000 0.297 232 F C 0.892 176.543 175.800 -0.248 0.000 1.113 232 F CA 0.040 57.969 58.000 -0.118 0.000 1.319 232 F CB 0.225 39.142 39.000 -0.138 0.000 1.097 232 F HN 0.019 nan 8.300 nan 0.000 0.595 233 N N -0.024 118.591 118.700 -0.142 0.000 2.571 233 N HA 0.081 4.815 4.740 -0.010 0.000 0.298 233 N C -0.708 174.782 175.510 -0.034 0.000 1.671 233 N CA -0.160 52.757 53.050 -0.223 0.000 0.900 233 N CB -0.311 37.845 38.487 -0.552 0.000 1.365 233 N HN 0.343 nan 8.380 nan 0.000 0.493 234 H N -0.762 118.332 119.070 0.039 0.000 2.495 234 H HA 0.503 5.054 4.556 -0.010 0.000 0.350 234 H C 0.472 175.824 175.328 0.041 0.000 1.202 234 H CA -0.157 55.930 56.048 0.066 0.000 1.322 234 H CB 1.003 30.791 29.762 0.042 0.000 1.544 234 H HN -0.117 nan 8.280 nan 0.000 0.565 235 E N -1.524 118.791 120.200 0.191 0.000 4.027 235 E HA -0.116 4.229 4.350 -0.010 0.000 0.338 235 E C -1.067 175.565 176.600 0.054 0.000 0.738 235 E CA 0.968 57.437 56.400 0.115 0.000 1.334 235 E CB -1.774 27.973 29.700 0.078 0.000 1.687 235 E HN 0.612 nan 8.360 nan 0.000 0.407 236 V N -3.667 116.284 119.914 0.061 0.000 3.108 236 V HA 0.869 4.983 4.120 -0.010 0.000 0.287 236 V C -0.180 175.954 176.094 0.067 0.000 1.436 236 V CA -0.540 61.786 62.300 0.045 0.000 1.001 236 V CB 1.859 33.695 31.823 0.023 0.000 1.141 236 V HN 0.225 nan 8.190 nan 0.000 0.443 237 A N 1.739 124.581 122.820 0.037 0.000 2.326 237 A HA 0.931 5.245 4.320 -0.010 0.000 0.303 237 A C 0.553 178.130 177.584 -0.011 0.000 1.164 237 A CA -0.657 51.394 52.037 0.024 0.000 0.929 237 A CB 1.149 20.142 19.000 -0.011 0.000 1.363 237 A HN 1.007 nan 8.150 nan 0.000 0.498 238 L N -0.895 120.278 121.223 -0.083 0.000 2.269 238 L HA 0.316 4.651 4.340 -0.010 0.000 0.200 238 L C -0.019 176.645 176.870 -0.344 0.000 1.069 238 L CA 0.879 55.578 54.840 -0.235 0.000 0.804 238 L CB -0.068 41.768 42.059 -0.372 0.000 0.987 238 L HN 0.464 nan 8.230 nan 0.000 0.468 239 I N -0.521 119.885 120.570 -0.273 0.000 2.608 239 I HA 0.308 4.473 4.170 -0.010 0.000 0.295 239 I C -1.301 174.755 176.117 -0.101 0.000 1.049 239 I CA -0.549 60.626 61.300 -0.208 0.000 1.063 239 I CB 2.459 40.329 38.000 -0.217 0.000 1.248 239 I HN -0.096 nan 8.210 nan 0.000 0.424 240 D N 4.765 125.127 120.400 -0.063 0.000 2.736 240 D HA 0.371 5.006 4.640 -0.010 0.000 0.243 240 D C -0.447 175.841 176.300 -0.020 0.000 1.304 240 D CA -0.172 53.807 54.000 -0.034 0.000 0.934 240 D CB 2.286 43.072 40.800 -0.023 0.000 1.382 240 D HN 0.223 nan 8.370 nan 0.000 0.571 241 V N 1.881 121.786 119.914 -0.015 0.000 3.330 241 V HA 0.420 4.534 4.120 -0.010 0.000 0.309 241 V C 1.115 177.207 176.094 -0.003 0.000 1.481 241 V CA 0.104 62.401 62.300 -0.005 0.000 1.068 241 V CB 0.079 31.901 31.823 -0.001 0.000 0.935 241 V HN 0.827 nan 8.190 nan 0.000 0.453 242 G N 2.055 110.852 108.800 -0.005 0.000 3.044 242 G HA2 -0.284 3.670 3.960 -0.010 0.000 0.648 242 G HA3 -0.284 3.670 3.960 -0.010 0.000 0.648 242 G C -0.218 174.680 174.900 -0.003 0.000 1.620 242 G CA 0.089 45.188 45.100 -0.003 0.000 1.109 242 G HN 0.579 nan 8.290 nan 0.000 0.587 243 K N 1.369 121.768 120.400 -0.002 0.000 2.319 243 K HA 0.212 4.527 4.320 -0.010 0.000 0.277 243 K C 1.265 177.863 176.600 -0.003 0.000 1.111 243 K CA -0.095 56.190 56.287 -0.003 0.000 1.093 243 K CB -0.225 32.275 32.500 -0.001 0.000 0.910 243 K HN 0.416 nan 8.250 nan 0.000 0.452 244 L N 2.386 123.604 121.223 -0.007 0.000 2.425 244 L HA 0.093 4.427 4.340 -0.010 0.000 0.225 244 L C 1.014 177.880 176.870 -0.007 0.000 1.222 244 L CA 0.355 55.194 54.840 -0.003 0.000 0.832 244 L CB 0.113 42.167 42.059 -0.008 0.000 1.238 244 L HN 0.944 nan 8.230 nan 0.000 0.533 245 S N -0.704 114.997 115.700 0.002 0.000 2.641 245 S HA 0.188 4.653 4.470 -0.010 0.000 0.261 245 S C -0.329 174.255 174.600 -0.028 0.000 1.257 245 S CA -0.753 57.448 58.200 0.001 0.000 0.983 245 S CB 0.899 64.116 63.200 0.029 0.000 0.990 245 S HN 0.483 nan 8.310 nan 0.000 0.572 246 D N 0.008 120.390 120.400 -0.032 0.000 2.432 246 D HA 0.667 5.301 4.640 -0.010 0.000 0.258 246 D C -0.646 175.609 176.300 -0.075 0.000 1.146 246 D CA -0.162 53.798 54.000 -0.066 0.000 1.015 246 D CB 1.015 41.780 40.800 -0.059 0.000 1.107 246 D HN 0.822 nan 8.370 nan 0.000 0.529 247 A N 1.139 123.885 122.820 -0.123 0.000 2.409 247 A HA 0.555 4.869 4.320 -0.010 0.000 0.300 247 A C -2.427 175.086 177.584 -0.118 0.000 1.273 247 A CA -1.271 50.689 52.037 -0.129 0.000 0.774 247 A CB 0.286 19.129 19.000 -0.260 0.000 1.144 247 A HN 0.305 nan 8.150 nan 0.000 0.472 248 P HA 0.083 nan 4.420 nan 0.000 0.267 248 P C 0.997 178.244 177.300 -0.089 0.000 1.201 248 P CA -0.183 62.867 63.100 -0.083 0.000 0.775 248 P CB 0.581 32.229 31.700 -0.086 0.000 0.854 249 L N 1.505 122.685 121.223 -0.072 0.000 2.046 249 L HA -0.170 4.164 4.340 -0.010 0.000 0.208 249 L C 1.888 178.747 176.870 -0.018 0.000 1.077 249 L CA 1.507 56.319 54.840 -0.047 0.000 0.747 249 L CB -0.807 41.230 42.059 -0.035 0.000 0.896 249 L HN 0.522 nan 8.230 nan 0.000 0.432 250 N N -1.265 117.403 118.700 -0.053 0.000 2.567 250 N HA -0.100 4.634 4.740 -0.010 0.000 0.195 250 N C 0.962 176.400 175.510 -0.120 0.000 1.242 250 N CA 0.921 53.948 53.050 -0.039 0.000 0.884 250 N CB -0.121 38.328 38.487 -0.064 0.000 1.007 250 N HN 0.169 nan 8.380 nan 0.000 0.450 251 T N 0.033 114.517 114.554 -0.117 0.000 2.969 251 T HA 0.289 4.634 4.350 -0.010 0.000 0.250 251 T C 1.737 176.509 174.700 0.120 0.000 1.021 251 T CA -0.341 61.668 62.100 -0.152 0.000 1.003 251 T CB 0.314 69.108 68.868 -0.124 0.000 1.040 251 T HN 0.068 nan 8.240 nan 0.000 0.492 252 L N 1.623 122.947 121.223 0.168 0.000 2.081 252 L HA -0.118 4.217 4.340 -0.010 0.000 0.212 252 L C 2.757 179.808 176.870 0.301 0.000 1.080 252 L CA 1.456 56.425 54.840 0.216 0.000 0.754 252 L CB -0.557 41.545 42.059 0.071 0.000 0.893 252 L HN 0.576 nan 8.230 nan 0.000 0.433 253 W N 0.361 121.738 121.300 0.128 0.000 2.350 253 W HA -0.176 4.479 4.660 -0.009 0.000 0.289 253 W C 1.696 178.303 176.519 0.145 0.000 1.215 253 W CA 0.634 58.048 57.345 0.115 0.000 1.236 253 W CB -1.138 28.372 29.460 0.084 0.000 1.130 253 W HN 0.151 nan 8.180 nan 0.000 0.541 254 L N -0.012 120.762 121.223 -0.748 0.000 2.265 254 L HA -0.217 4.118 4.340 -0.010 0.000 0.215 254 L C 2.316 179.048 176.870 -0.231 0.000 1.117 254 L CA 1.420 55.833 54.840 -0.712 0.000 0.782 254 L CB -0.813 40.830 42.059 -0.693 0.000 0.914 254 L HN -0.089 nan 8.230 nan 0.000 0.441 255 Y N -1.392 118.889 120.300 -0.030 0.000 2.519 255 Y HA -0.109 4.436 4.550 -0.009 0.000 0.287 255 Y C 2.050 177.894 175.900 -0.092 0.000 1.128 255 Y CA 0.246 58.314 58.100 -0.053 0.000 1.282 255 Y CB -0.004 38.398 38.460 -0.097 0.000 1.027 255 Y HN 0.059 nan 8.280 nan 0.000 0.551 256 L N -0.079 121.206 121.223 0.103 0.000 2.095 256 L HA -0.073 4.261 4.340 -0.010 0.000 0.204 256 L C 1.956 178.843 176.870 0.030 0.000 1.080 256 L CA 1.557 56.446 54.840 0.081 0.000 0.759 256 L CB -0.495 41.652 42.059 0.147 0.000 0.914 256 L HN 0.161 nan 8.230 nan 0.000 0.439 257 I N -0.857 119.723 120.570 0.016 0.000 2.286 257 I HA -0.265 3.899 4.170 -0.010 0.000 0.248 257 I C 2.335 178.323 176.117 -0.215 0.000 1.115 257 I CA 1.204 62.499 61.300 -0.009 0.000 1.392 257 I CB -0.282 37.769 38.000 0.084 0.000 1.065 257 I HN 0.337 nan 8.210 nan 0.000 0.418 258 L N 0.999 121.898 121.223 -0.541 0.000 2.093 258 L HA -0.009 4.325 4.340 -0.010 0.000 0.208 258 L C 2.300 179.057 176.870 -0.188 0.000 1.085 258 L CA 1.938 56.313 54.840 -0.774 0.000 0.755 258 L CB -0.898 40.531 42.059 -1.050 0.000 0.904 258 L HN 0.133 nan 8.230 nan 0.000 0.435 259 G N -0.213 108.516 108.800 -0.118 0.000 2.432 259 G HA2 -0.220 3.734 3.960 -0.010 0.000 0.219 259 G HA3 -0.220 3.734 3.960 -0.010 0.000 0.219 259 G C 1.598 176.521 174.900 0.039 0.000 1.135 259 G CA 1.113 46.195 45.100 -0.030 0.000 0.767 259 G HN 0.462 nan 8.290 nan 0.000 0.550 260 I N 0.497 121.080 120.570 0.022 0.000 2.113 260 I HA -0.139 4.026 4.170 -0.010 0.000 0.238 260 I C 2.687 178.849 176.117 0.075 0.000 1.070 260 I CA 0.818 62.153 61.300 0.057 0.000 1.332 260 I CB -0.223 37.817 38.000 0.066 0.000 1.044 260 I HN 0.132 nan 8.210 nan 0.000 0.402 261 I N 0.193 120.785 120.570 0.036 0.000 2.113 261 I HA -0.378 3.786 4.170 -0.010 0.000 0.242 261 I C 2.468 178.606 176.117 0.036 0.000 1.064 261 I CA 1.909 63.214 61.300 0.008 0.000 1.320 261 I CB -0.503 37.442 38.000 -0.092 0.000 1.028 261 I HN 0.098 nan 8.210 nan 0.000 0.406 262 F N 0.896 120.824 119.950 -0.036 0.000 2.134 262 F HA -0.144 4.377 4.527 -0.010 0.000 0.299 262 F C 2.577 178.424 175.800 0.078 0.000 1.097 262 F CA 1.716 59.733 58.000 0.028 0.000 1.264 262 F CB -1.196 37.783 39.000 -0.035 0.000 1.001 262 F HN 0.041 nan 8.300 nan 0.000 0.479 263 G N 0.598 109.529 108.800 0.219 0.000 2.469 263 G HA2 -0.284 3.670 3.960 -0.010 0.000 0.219 263 G HA3 -0.284 3.670 3.960 -0.010 0.000 0.219 263 G C 1.691 176.657 174.900 0.111 0.000 1.150 263 G CA 1.312 46.490 45.100 0.131 0.000 0.763 263 G HN 0.554 nan 8.290 nan 0.000 0.561 264 I N -2.935 117.705 120.570 0.117 0.000 2.333 264 I HA 0.186 4.351 4.170 -0.010 0.000 0.246 264 I C 2.440 178.599 176.117 0.070 0.000 1.106 264 I CA 0.990 62.346 61.300 0.093 0.000 1.411 264 I CB -0.282 37.778 38.000 0.101 0.000 1.082 264 I HN 0.057 nan 8.210 nan 0.000 0.420 265 F N 2.643 122.572 119.950 -0.036 0.000 2.325 265 F HA 0.177 4.699 4.527 -0.008 0.000 0.299 265 F C 2.266 178.029 175.800 -0.063 0.000 1.090 265 F CA 1.200 59.150 58.000 -0.083 0.000 1.392 265 F CB -0.496 38.429 39.000 -0.124 0.000 1.053 265 F HN 0.103 nan 8.300 nan 0.000 0.521 266 G N 0.915 109.750 108.800 0.057 0.000 2.476 266 G HA2 -0.248 3.706 3.960 -0.010 0.000 0.218 266 G HA3 -0.248 3.706 3.960 -0.010 0.000 0.218 266 G C -0.800 174.052 174.900 -0.079 0.000 1.164 266 G CA 1.020 46.143 45.100 0.039 0.000 0.768 266 G HN 0.313 nan 8.290 nan 0.000 0.560 267 P HA 0.028 nan 4.420 nan 0.000 0.215 267 P C 2.053 179.190 177.300 -0.271 0.000 1.157 267 P CA 0.539 63.571 63.100 -0.112 0.000 0.859 267 P CB -0.053 31.612 31.700 -0.059 0.000 0.786 268 I N -1.578 118.724 120.570 -0.446 0.000 2.145 268 I HA -0.307 3.858 4.170 -0.010 0.000 0.244 268 I C 2.269 177.640 176.117 -1.244 0.000 1.075 268 I CA 1.799 62.629 61.300 -0.784 0.000 1.332 268 I CB -0.768 36.692 38.000 -0.901 0.000 1.033 268 I HN -0.105 nan 8.210 nan 0.000 0.410 269 F N 1.820 120.975 119.950 -1.326 0.000 2.216 269 F HA -0.196 4.325 4.527 -0.010 0.000 0.300 269 F C 2.139 177.703 175.800 -0.393 0.000 1.085 269 F CA 1.764 59.191 58.000 -0.955 0.000 1.326 269 F CB -0.552 38.040 39.000 -0.679 0.000 1.027 269 F HN 0.080 nan 8.300 nan 0.000 0.497 270 N N -0.189 118.394 118.700 -0.195 0.000 2.223 270 N HA -0.174 4.560 4.740 -0.010 0.000 0.185 270 N C 1.654 177.106 175.510 -0.096 0.000 1.016 270 N CA 0.965 53.981 53.050 -0.056 0.000 0.863 270 N CB 0.001 38.498 38.487 0.017 0.000 0.983 270 N HN 0.338 nan 8.380 nan 0.000 0.429 271 K N 0.271 120.568 120.400 -0.172 0.000 1.973 271 K HA -0.112 4.202 4.320 -0.010 0.000 0.210 271 K C 1.726 178.378 176.600 0.085 0.000 1.045 271 K CA 1.162 57.432 56.287 -0.029 0.000 0.937 271 K CB -0.178 32.322 32.500 0.000 0.000 0.721 271 K HN 0.200 nan 8.250 nan 0.000 0.438 272 W N 0.698 121.888 121.300 -0.183 0.000 2.305 272 W HA -0.197 4.457 4.660 -0.011 0.000 0.308 272 W C 2.172 178.551 176.519 -0.233 0.000 1.226 272 W CA 0.509 57.725 57.345 -0.215 0.000 1.253 272 W CB -1.419 27.872 29.460 -0.282 0.000 1.146 272 W HN 0.005 nan 8.180 nan 0.000 0.507 273 V N 0.429 120.270 119.914 -0.121 0.000 2.626 273 V HA -0.206 3.908 4.120 -0.010 0.000 0.252 273 V C 1.893 178.014 176.094 0.045 0.000 1.067 273 V CA 1.688 63.956 62.300 -0.053 0.000 1.081 273 V CB -0.252 31.550 31.823 -0.035 0.000 0.686 273 V HN 0.146 nan 8.190 nan 0.000 0.468 274 L N -0.099 121.148 121.223 0.040 0.000 2.130 274 L HA 0.221 4.556 4.340 -0.010 0.000 0.200 274 L C 2.740 179.630 176.870 0.033 0.000 1.075 274 L CA 1.255 56.118 54.840 0.040 0.000 0.768 274 L CB -1.320 40.764 42.059 0.042 0.000 0.933 274 L HN 0.412 nan 8.230 nan 0.000 0.451 275 G N 0.219 109.050 108.800 0.051 0.000 2.553 275 G HA2 -0.390 3.564 3.960 -0.010 0.000 0.218 275 G HA3 -0.390 3.564 3.960 -0.010 0.000 0.218 275 G C 1.508 176.422 174.900 0.024 0.000 1.195 275 G CA 1.169 46.295 45.100 0.042 0.000 0.779 275 G HN 0.161 nan 8.290 nan 0.000 0.577 276 M N 0.513 120.129 119.600 0.027 0.000 2.260 276 M HA -0.094 4.380 4.480 -0.010 0.000 0.261 276 M C 2.470 178.787 176.300 0.028 0.000 1.066 276 M CA 1.433 56.743 55.300 0.016 0.000 1.082 276 M CB -0.378 32.236 32.600 0.023 0.000 1.388 276 M HN 0.392 nan 8.290 nan 0.000 0.419 277 Q N -0.564 119.251 119.800 0.026 0.000 2.119 277 Q HA -0.161 4.174 4.340 -0.010 0.000 0.201 277 Q C 1.435 177.456 176.000 0.035 0.000 0.972 277 Q CA 1.449 57.268 55.803 0.026 0.000 0.847 277 Q CB 0.035 28.770 28.738 -0.005 0.000 0.903 277 Q HN 0.553 nan 8.270 nan 0.000 0.433 278 D N 0.552 120.960 120.400 0.015 0.000 2.087 278 D HA -0.158 4.476 4.640 -0.010 0.000 0.201 278 D C 1.906 178.218 176.300 0.020 0.000 0.980 278 D CA 0.594 54.599 54.000 0.009 0.000 0.849 278 D CB -0.584 40.213 40.800 -0.005 0.000 1.001 278 D HN 0.152 nan 8.370 nan 0.000 0.452 279 L N 0.850 122.072 121.223 -0.002 0.000 1.997 279 L HA -0.263 4.071 4.340 -0.010 0.000 0.227 279 L C 2.485 179.334 176.870 -0.034 0.000 1.087 279 L CA 1.504 56.330 54.840 -0.023 0.000 0.797 279 L CB -0.387 41.656 42.059 -0.027 0.000 0.902 279 L HN 0.041 nan 8.230 nan 0.000 0.441 280 L N -1.005 120.217 121.223 -0.001 0.000 2.187 280 L HA -0.280 4.055 4.340 -0.010 0.000 0.213 280 L C 2.529 179.378 176.870 -0.034 0.000 1.100 280 L CA 1.294 56.140 54.840 0.011 0.000 0.765 280 L CB -0.793 41.308 42.059 0.070 0.000 0.904 280 L HN 0.496 nan 8.230 nan 0.000 0.437 281 H N 0.513 119.487 119.070 -0.160 0.000 2.387 281 H HA -0.131 4.419 4.556 -0.010 0.000 0.299 281 H C 2.339 177.164 175.328 -0.838 0.000 1.090 281 H CA 1.606 57.388 56.048 -0.443 0.000 1.332 281 H CB 0.132 29.708 29.762 -0.311 0.000 1.386 281 H HN 0.134 nan 8.280 nan 0.000 0.516 282 R N -0.236 119.955 120.500 -0.515 0.000 2.132 282 R HA -0.123 4.212 4.340 -0.010 0.000 0.233 282 R C 1.822 177.786 176.300 -0.560 0.000 1.125 282 R CA 1.776 57.592 56.100 -0.473 0.000 0.914 282 R CB -1.012 29.154 30.300 -0.223 0.000 0.845 282 R HN 0.180 nan 8.270 nan 0.000 0.431 283 V N 2.171 121.877 119.914 -0.347 0.000 3.346 283 V HA -0.206 3.908 4.120 -0.010 0.000 0.273 283 V C 0.578 176.565 176.094 -0.178 0.000 1.273 283 V CA 2.189 64.369 62.300 -0.201 0.000 1.288 283 V CB -2.020 29.756 31.823 -0.078 0.000 1.105 283 V HN 0.697 nan 8.190 nan 0.000 0.572 284 H N -5.062 113.797 119.070 -0.352 0.000 1.985 284 H HA 0.221 4.772 4.556 -0.010 0.000 0.132 284 H C 1.229 176.328 175.328 -0.382 0.000 1.020 284 H CA 0.142 55.996 56.048 -0.324 0.000 0.531 284 H CB -0.830 28.707 29.762 -0.374 0.000 0.521 284 H HN 0.289 nan 8.280 nan 0.000 0.326 285 G N 1.061 109.230 108.800 -1.051 0.000 2.422 285 G HA2 0.032 3.986 3.960 -0.010 0.000 0.301 285 G HA3 0.032 3.986 3.960 -0.010 0.000 0.301 285 G C 1.588 176.217 174.900 -0.451 0.000 0.981 285 G CA 1.592 46.209 45.100 -0.805 0.000 0.994 285 G HN 1.831 nan 8.290 nan 0.000 0.514 286 G N -0.891 107.645 108.800 -0.440 0.000 2.245 286 G HA2 -0.341 3.613 3.960 -0.010 0.000 0.264 286 G HA3 -0.341 3.613 3.960 -0.010 0.000 0.264 286 G C 0.480 175.655 174.900 0.460 0.000 0.985 286 G CA 0.889 46.190 45.100 0.335 0.000 0.625 286 G HN 1.907 nan 8.290 nan 0.000 0.536 287 N N 0.826 119.691 118.700 0.274 0.000 2.434 287 N HA 0.307 5.042 4.740 -0.010 0.000 0.268 287 N C 1.585 177.305 175.510 0.350 0.000 1.256 287 N CA 0.555 53.750 53.050 0.243 0.000 0.914 287 N CB 0.148 38.710 38.487 0.126 0.000 1.088 287 N HN 0.347 nan 8.380 nan 0.000 0.478 288 I N 2.649 123.389 120.570 0.283 0.000 2.236 288 I HA -0.394 3.770 4.170 -0.010 0.000 0.249 288 I C 1.331 177.589 176.117 0.235 0.000 1.102 288 I CA 1.544 62.993 61.300 0.249 0.000 1.365 288 I CB -0.025 38.072 38.000 0.160 0.000 1.051 288 I HN 0.636 nan 8.210 nan 0.000 0.420 289 T N 0.385 115.045 114.554 0.178 0.000 2.668 289 T HA -0.156 4.188 4.350 -0.010 0.000 0.258 289 T C 1.737 176.515 174.700 0.130 0.000 1.051 289 T CA 1.348 63.523 62.100 0.125 0.000 1.155 289 T CB -0.147 68.768 68.868 0.078 0.000 0.864 289 T HN 0.279 nan 8.240 nan 0.000 0.413 290 K N -0.010 120.468 120.400 0.131 0.000 2.362 290 K HA -0.128 4.186 4.320 -0.010 0.000 0.202 290 K C 1.879 178.581 176.600 0.170 0.000 1.045 290 K CA 0.885 57.241 56.287 0.115 0.000 0.936 290 K CB -0.001 32.549 32.500 0.084 0.000 0.747 290 K HN 0.366 nan 8.250 nan 0.000 0.467 291 W N 0.620 121.919 121.300 -0.001 0.000 2.558 291 W HA -0.055 4.599 4.660 -0.010 0.000 0.317 291 W C 1.766 178.161 176.519 -0.206 0.000 1.139 291 W CA 0.325 57.549 57.345 -0.201 0.000 1.408 291 W CB -0.845 28.467 29.460 -0.247 0.000 1.184 291 W HN -0.285 nan 8.180 nan 0.000 0.481 292 V N 1.847 121.860 119.914 0.165 0.000 2.511 292 V HA -0.344 3.771 4.120 -0.010 0.000 0.257 292 V C 2.390 178.432 176.094 -0.087 0.000 1.088 292 V CA 1.783 64.085 62.300 0.005 0.000 1.098 292 V CB -1.035 30.850 31.823 0.103 0.000 0.674 292 V HN 0.171 nan 8.190 nan 0.000 0.470 293 L N -1.429 119.784 121.223 -0.016 0.000 2.022 293 L HA -0.149 4.185 4.340 -0.010 0.000 0.204 293 L C 2.454 179.282 176.870 -0.069 0.000 1.076 293 L CA 1.990 56.814 54.840 -0.027 0.000 0.749 293 L CB -0.548 41.519 42.059 0.014 0.000 0.903 293 L HN 0.316 nan 8.230 nan 0.000 0.439 294 M N 0.079 119.651 119.600 -0.047 0.000 2.337 294 M HA -0.161 4.313 4.480 -0.010 0.000 0.261 294 M C 1.836 178.021 176.300 -0.191 0.000 1.067 294 M CA 1.827 57.092 55.300 -0.058 0.000 1.074 294 M CB -0.419 32.175 32.600 -0.010 0.000 1.395 294 M HN 0.310 nan 8.290 nan 0.000 0.431 295 G N -0.333 108.199 108.800 -0.445 0.000 2.505 295 G HA2 -0.164 3.790 3.960 -0.010 0.000 0.214 295 G HA3 -0.164 3.790 3.960 -0.010 0.000 0.214 295 G C 1.348 175.966 174.900 -0.469 0.000 1.237 295 G CA 0.752 45.193 45.100 -1.098 0.000 0.802 295 G HN 0.573 nan 8.290 nan 0.000 0.549 296 G N 1.009 109.646 108.800 -0.271 0.000 2.499 296 G HA2 0.024 3.979 3.960 -0.010 0.000 0.221 296 G HA3 0.024 3.979 3.960 -0.010 0.000 0.221 296 G C 1.931 176.753 174.900 -0.131 0.000 1.109 296 G CA 1.640 46.664 45.100 -0.126 0.000 0.749 296 G HN 0.699 nan 8.290 nan 0.000 0.568 297 A N 1.301 124.071 122.820 -0.084 0.000 1.835 297 A HA 0.006 4.320 4.320 -0.010 0.000 0.215 297 A C 2.341 179.878 177.584 -0.079 0.000 1.199 297 A CA 1.568 53.607 52.037 0.003 0.000 0.615 297 A CB -0.330 18.690 19.000 0.034 0.000 0.838 297 A HN 0.252 nan 8.150 nan 0.000 0.444 298 I N 0.176 120.710 120.570 -0.060 0.000 2.179 298 I HA -0.187 3.978 4.170 -0.010 0.000 0.242 298 I C 2.764 178.835 176.117 -0.077 0.000 1.088 298 I CA 1.561 62.849 61.300 -0.020 0.000 1.357 298 I CB -2.292 35.749 38.000 0.068 0.000 1.051 298 I HN 0.356 nan 8.210 nan 0.000 0.409 299 G N 1.203 109.957 108.800 -0.077 0.000 2.529 299 G HA2 -0.269 3.685 3.960 -0.010 0.000 0.219 299 G HA3 -0.269 3.685 3.960 -0.010 0.000 0.219 299 G C 1.760 176.497 174.900 -0.272 0.000 1.177 299 G CA 1.290 46.338 45.100 -0.085 0.000 0.773 299 G HN 0.490 nan 8.290 nan 0.000 0.573 300 G N 0.790 109.234 108.800 -0.592 0.000 2.459 300 G HA2 -0.183 3.772 3.960 -0.010 0.000 0.217 300 G HA3 -0.183 3.772 3.960 -0.010 0.000 0.217 300 G C 1.747 176.137 174.900 -0.849 0.000 1.183 300 G CA 1.082 45.419 45.100 -1.271 0.000 0.776 300 G HN 0.496 nan 8.290 nan 0.000 0.552 301 L N 0.597 121.514 121.223 -0.510 0.000 2.270 301 L HA -0.103 4.231 4.340 -0.010 0.000 0.217 301 L C 2.539 179.388 176.870 -0.035 0.000 1.107 301 L CA 1.203 55.999 54.840 -0.074 0.000 0.772 301 L CB -0.752 41.326 42.059 0.031 0.000 0.902 301 L HN 0.295 nan 8.230 nan 0.000 0.439 302 C N -0.956 118.292 119.300 -0.087 0.000 2.518 302 C HA 0.107 4.561 4.460 -0.010 0.000 0.279 302 C C 2.791 177.780 174.990 -0.001 0.000 1.279 302 C CA 0.361 59.369 59.018 -0.017 0.000 1.703 302 C CB -1.570 26.166 27.740 -0.006 0.000 2.072 302 C HN 0.706 nan 8.230 nan 0.000 0.487 303 G N 0.648 109.415 108.800 -0.054 0.000 2.491 303 G HA2 -0.287 3.667 3.960 -0.010 0.000 0.218 303 G HA3 -0.287 3.667 3.960 -0.010 0.000 0.218 303 G C 1.625 176.563 174.900 0.063 0.000 1.180 303 G CA 1.139 46.232 45.100 -0.012 0.000 0.774 303 G HN 0.545 nan 8.290 nan 0.000 0.562 304 L N -0.162 121.106 121.223 0.075 0.000 1.990 304 L HA -0.062 4.272 4.340 -0.010 0.000 0.213 304 L C 2.891 179.871 176.870 0.184 0.000 1.072 304 L CA 1.369 56.301 54.840 0.154 0.000 0.755 304 L CB -0.203 41.988 42.059 0.221 0.000 0.889 304 L HN 0.240 nan 8.230 nan 0.000 0.432 305 L N -0.632 120.678 121.223 0.145 0.000 2.141 305 L HA -0.107 4.227 4.340 -0.010 0.000 0.209 305 L C 2.480 179.439 176.870 0.148 0.000 1.094 305 L CA 0.983 55.910 54.840 0.145 0.000 0.763 305 L CB -0.951 41.175 42.059 0.112 0.000 0.908 305 L HN 0.434 nan 8.230 nan 0.000 0.437 306 G N -1.118 107.765 108.800 0.138 0.000 2.535 306 G HA2 -0.285 3.669 3.960 -0.010 0.000 0.218 306 G HA3 -0.285 3.669 3.960 -0.010 0.000 0.218 306 G C 1.227 176.247 174.900 0.200 0.000 1.122 306 G CA 0.444 45.626 45.100 0.137 0.000 0.769 306 G HN 0.297 nan 8.290 nan 0.000 0.549 307 F N 0.318 120.301 119.950 0.056 0.000 2.536 307 F HA 0.118 4.642 4.527 -0.005 0.000 0.278 307 F C 2.524 178.376 175.800 0.087 0.000 0.945 307 F CA 0.791 58.827 58.000 0.059 0.000 1.244 307 F CB -0.315 38.706 39.000 0.035 0.000 1.118 307 F HN -0.001 nan 8.300 nan 0.000 0.725 308 V N -0.383 119.662 119.914 0.219 0.000 2.594 308 V HA 0.178 4.292 4.120 -0.010 0.000 0.253 308 V C 0.748 176.893 176.094 0.086 0.000 1.069 308 V CA 1.277 63.663 62.300 0.142 0.000 1.082 308 V CB -1.570 30.376 31.823 0.206 0.000 0.680 308 V HN 0.480 nan 8.190 nan 0.000 0.469 309 A N -0.726 122.160 122.820 0.111 0.000 3.277 309 A HA 0.652 4.966 4.320 -0.010 0.000 0.281 309 A C -1.525 176.137 177.584 0.130 0.000 1.179 309 A CA -0.421 51.700 52.037 0.140 0.000 0.879 309 A CB 0.446 19.590 19.000 0.239 0.000 1.374 309 A HN 0.278 nan 8.150 nan 0.000 0.590 310 P HA -0.314 nan 4.420 nan 0.000 0.218 310 P C 1.928 179.284 177.300 0.094 0.000 1.152 310 P CA 2.600 65.754 63.100 0.090 0.000 0.857 310 P CB 0.317 32.061 31.700 0.072 0.000 0.787 311 A N -0.438 122.446 122.820 0.107 0.000 1.865 311 A HA -0.259 4.056 4.320 -0.010 0.000 0.217 311 A C 2.330 179.923 177.584 0.014 0.000 1.191 311 A CA 2.977 55.051 52.037 0.062 0.000 0.623 311 A CB -2.123 16.892 19.000 0.025 0.000 0.826 311 A HN 0.373 nan 8.150 nan 0.000 0.444 312 T N -2.912 111.647 114.554 0.009 0.000 2.897 312 T HA -0.021 4.323 4.350 -0.010 0.000 0.271 312 T C 1.252 175.954 174.700 0.003 0.000 1.084 312 T CA 1.622 63.696 62.100 -0.044 0.000 1.123 312 T CB -0.374 68.467 68.868 -0.045 0.000 0.865 312 T HN 0.395 nan 8.240 nan 0.000 0.496 313 S N -0.790 114.932 115.700 0.037 0.000 2.618 313 S HA 0.631 5.095 4.470 -0.010 0.000 0.284 313 S C 0.852 175.476 174.600 0.040 0.000 1.102 313 S CA 0.122 58.349 58.200 0.044 0.000 0.984 313 S CB 0.562 63.798 63.200 0.060 0.000 1.280 313 S HN 1.347 nan 8.310 nan 0.000 0.525 314 G N -0.165 108.658 108.800 0.039 0.000 2.960 314 G HA2 -0.106 3.849 3.960 -0.010 0.000 0.267 314 G HA3 -0.106 3.849 3.960 -0.010 0.000 0.267 314 G C 0.904 175.805 174.900 0.003 0.000 1.492 314 G CA 0.069 45.184 45.100 0.025 0.000 0.953 314 G HN 1.397 nan 8.290 nan 0.000 0.555 315 G N -0.789 107.990 108.800 -0.035 0.000 2.679 315 G HA2 0.311 4.265 3.960 -0.010 0.000 0.217 315 G HA3 0.311 4.265 3.960 -0.010 0.000 0.217 315 G C 1.720 176.556 174.900 -0.107 0.000 1.267 315 G CA 3.046 48.079 45.100 -0.112 0.000 0.799 315 G HN 2.540 nan 8.290 nan 0.000 0.606 316 G N -1.950 106.803 108.800 -0.079 0.000 3.609 316 G HA2 -0.048 3.906 3.960 -0.010 0.000 0.219 316 G HA3 -0.048 3.906 3.960 -0.010 0.000 0.219 316 G C 1.215 176.213 174.900 0.163 0.000 0.951 316 G CA 0.432 45.541 45.100 0.014 0.000 0.867 316 G HN 0.316 nan 8.290 nan 0.000 0.478 317 F N 1.725 121.698 119.950 0.040 0.000 2.008 317 F HA -0.247 4.273 4.527 -0.011 0.000 0.297 317 F C 2.732 178.569 175.800 0.060 0.000 1.156 317 F CA 1.771 59.797 58.000 0.043 0.000 1.191 317 F CB -0.456 38.559 39.000 0.024 0.000 0.955 317 F HN 0.136 nan 8.300 nan 0.000 0.497 318 N N 0.643 119.514 118.700 0.284 0.000 2.212 318 N HA -0.281 4.453 4.740 -0.010 0.000 0.181 318 N C 1.251 176.872 175.510 0.185 0.000 0.861 318 N CA 2.490 55.650 53.050 0.184 0.000 0.898 318 N CB -0.962 37.615 38.487 0.150 0.000 1.038 318 N HN 0.292 nan 8.380 nan 0.000 0.875 319 L N -1.904 119.448 121.223 0.216 0.000 2.552 319 L HA 0.202 4.536 4.340 -0.010 0.000 0.227 319 L C 1.503 178.541 176.870 0.279 0.000 1.146 319 L CA 0.903 55.916 54.840 0.289 0.000 0.858 319 L CB -0.453 41.775 42.059 0.280 0.000 0.969 319 L HN 0.132 nan 8.230 nan 0.000 0.451 320 I N 1.134 121.832 120.570 0.214 0.000 2.090 320 I HA -0.130 4.034 4.170 -0.010 0.000 0.236 320 I C 0.235 176.437 176.117 0.142 0.000 1.064 320 I CA 1.560 62.966 61.300 0.175 0.000 1.324 320 I CB -2.243 35.851 38.000 0.157 0.000 1.044 320 I HN 0.257 nan 8.210 nan 0.000 0.399 321 P HA -0.164 nan 4.420 nan 0.000 0.216 321 P C 1.917 179.253 177.300 0.061 0.000 1.153 321 P CA 1.387 64.520 63.100 0.056 0.000 0.858 321 P CB -0.068 31.648 31.700 0.027 0.000 0.789 322 I N -0.747 119.870 120.570 0.079 0.000 2.335 322 I HA -0.189 3.975 4.170 -0.010 0.000 0.251 322 I C 2.125 178.260 176.117 0.029 0.000 1.129 322 I CA 1.667 62.958 61.300 -0.016 0.000 1.402 322 I CB -1.965 36.006 38.000 -0.048 0.000 1.069 322 I HN -0.070 nan 8.210 nan 0.000 0.424 323 A N 0.269 123.275 122.820 0.311 0.000 1.975 323 A HA -0.066 4.249 4.320 -0.010 0.000 0.215 323 A C 2.342 180.048 177.584 0.204 0.000 1.170 323 A CA 1.455 53.739 52.037 0.412 0.000 0.656 323 A CB -0.782 18.448 19.000 0.385 0.000 0.821 323 A HN 0.397 nan 8.150 nan 0.000 0.449 324 T N 0.373 115.009 114.554 0.137 0.000 2.904 324 T HA 0.061 4.405 4.350 -0.010 0.000 0.267 324 T C 2.039 176.782 174.700 0.071 0.000 1.059 324 T CA 1.196 63.353 62.100 0.096 0.000 1.137 324 T CB -0.259 68.650 68.868 0.068 0.000 0.879 324 T HN 0.516 nan 8.240 nan 0.000 0.467 325 A N 0.719 123.566 122.820 0.044 0.000 2.168 325 A HA 0.451 4.765 4.320 -0.010 0.000 0.215 325 A C 1.950 179.543 177.584 0.014 0.000 1.152 325 A CA 0.909 52.956 52.037 0.015 0.000 0.716 325 A CB -0.912 18.077 19.000 -0.018 0.000 0.794 325 A HN 0.814 nan 8.150 nan 0.000 0.465 326 G N -0.481 108.341 108.800 0.037 0.000 2.182 326 G HA2 -0.275 3.679 3.960 -0.010 0.000 0.248 326 G HA3 -0.275 3.679 3.960 -0.010 0.000 0.248 326 G C 0.285 175.181 174.900 -0.006 0.000 1.042 326 G CA 0.429 45.556 45.100 0.045 0.000 0.775 326 G HN 0.660 nan 8.290 nan 0.000 0.501 327 N N -1.019 117.619 118.700 -0.104 0.000 2.398 327 N HA 0.224 4.959 4.740 -0.010 0.000 0.188 327 N C -0.191 175.145 175.510 -0.289 0.000 1.122 327 N CA 0.049 52.958 53.050 -0.235 0.000 0.866 327 N CB 0.149 38.412 38.487 -0.373 0.000 0.970 327 N HN 0.367 nan 8.380 nan 0.000 0.462 328 F N 1.216 121.186 119.950 0.033 0.000 2.427 328 F HA 0.240 4.760 4.527 -0.012 0.000 0.346 328 F C 0.871 176.690 175.800 0.031 0.000 1.120 328 F CA -1.540 56.484 58.000 0.041 0.000 1.033 328 F CB 1.045 40.080 39.000 0.058 0.000 1.126 328 F HN -0.143 nan 8.300 nan 0.000 0.462 329 S N 3.138 118.965 115.700 0.213 0.000 2.576 329 S HA 0.033 4.497 4.470 -0.010 0.000 0.272 329 S C 1.351 176.024 174.600 0.121 0.000 1.352 329 S CA -0.702 57.569 58.200 0.119 0.000 1.021 329 S CB 0.621 63.871 63.200 0.083 0.000 0.887 329 S HN 0.821 nan 8.310 nan 0.000 0.542 330 M N 3.377 123.018 119.600 0.068 0.000 2.110 330 M HA -0.030 4.445 4.480 -0.010 0.000 0.257 330 M C 2.025 178.361 176.300 0.060 0.000 1.071 330 M CA 2.678 58.005 55.300 0.046 0.000 1.096 330 M CB -1.640 30.966 32.600 0.011 0.000 1.300 330 M HN 0.916 nan 8.290 nan 0.000 0.411 331 G N 0.001 108.836 108.800 0.058 0.000 2.553 331 G HA2 -0.349 3.605 3.960 -0.010 0.000 0.218 331 G HA3 -0.349 3.605 3.960 -0.010 0.000 0.218 331 G C 1.497 176.464 174.900 0.112 0.000 1.195 331 G CA 1.663 46.806 45.100 0.071 0.000 0.779 331 G HN 0.595 nan 8.290 nan 0.000 0.577 332 M N 0.570 120.242 119.600 0.121 0.000 2.116 332 M HA -0.065 4.409 4.480 -0.010 0.000 0.255 332 M C 2.350 178.727 176.300 0.128 0.000 1.075 332 M CA 1.352 56.749 55.300 0.163 0.000 1.087 332 M CB -0.576 32.159 32.600 0.226 0.000 1.340 332 M HN 0.259 nan 8.290 nan 0.000 0.402 333 L N -1.679 119.590 121.223 0.078 0.000 1.976 333 L HA -0.232 4.102 4.340 -0.010 0.000 0.209 333 L C 2.308 179.209 176.870 0.052 0.000 1.071 333 L CA 1.387 56.227 54.840 0.000 0.000 0.746 333 L CB -1.087 40.981 42.059 0.015 0.000 0.890 333 L HN 0.150 nan 8.230 nan 0.000 0.432 334 V N 0.021 119.989 119.914 0.089 0.000 2.278 334 V HA -0.388 3.726 4.120 -0.010 0.000 0.251 334 V C 2.212 178.412 176.094 0.176 0.000 1.062 334 V CA 2.458 64.838 62.300 0.134 0.000 1.038 334 V CB -0.715 31.179 31.823 0.118 0.000 0.646 334 V HN 0.391 nan 8.190 nan 0.000 0.447 335 F N 0.701 120.677 119.950 0.042 0.000 2.010 335 F HA -0.250 4.275 4.527 -0.004 0.000 0.296 335 F C 2.271 178.086 175.800 0.024 0.000 1.146 335 F CA 2.351 60.370 58.000 0.030 0.000 1.181 335 F CB -0.314 38.695 39.000 0.014 0.000 0.965 335 F HN 0.057 nan 8.300 nan 0.000 0.480 336 I N -0.367 120.104 120.570 -0.165 0.000 2.300 336 I HA -0.338 3.826 4.170 -0.010 0.000 0.252 336 I C 2.295 178.315 176.117 -0.162 0.000 1.119 336 I CA 1.439 62.565 61.300 -0.290 0.000 1.384 336 I CB -0.808 37.053 38.000 -0.233 0.000 1.062 336 I HN 0.285 nan 8.210 nan 0.000 0.426 337 F N 1.673 121.503 119.950 -0.201 0.000 2.022 337 F HA -0.170 4.351 4.527 -0.011 0.000 0.293 337 F C 2.445 178.174 175.800 -0.118 0.000 1.142 337 F CA 1.636 59.546 58.000 -0.149 0.000 1.177 337 F CB -0.829 38.089 39.000 -0.138 0.000 0.982 337 F HN -0.247 nan 8.300 nan 0.000 0.473 338 V N 1.000 120.806 119.914 -0.181 0.000 2.250 338 V HA -0.388 3.726 4.120 -0.010 0.000 0.250 338 V C 2.754 178.699 176.094 -0.248 0.000 1.060 338 V CA 2.249 64.412 62.300 -0.228 0.000 1.030 338 V CB -1.820 29.961 31.823 -0.070 0.000 0.643 338 V HN 0.528 nan 8.190 nan 0.000 0.445 339 A N -0.697 121.904 122.820 -0.366 0.000 2.019 339 A HA -0.209 4.105 4.320 -0.010 0.000 0.219 339 A C 2.376 179.825 177.584 -0.224 0.000 1.164 339 A CA 1.746 53.553 52.037 -0.383 0.000 0.644 339 A CB -0.435 18.084 19.000 -0.801 0.000 0.805 339 A HN 0.558 nan 8.150 nan 0.000 0.449 340 R N -0.886 119.490 120.500 -0.206 0.000 2.080 340 R HA 0.004 4.338 4.340 -0.010 0.000 0.222 340 R C 2.060 178.345 176.300 -0.024 0.000 1.107 340 R CA 1.165 57.208 56.100 -0.095 0.000 0.980 340 R CB -0.515 29.744 30.300 -0.068 0.000 0.879 340 R HN 0.390 nan 8.270 nan 0.000 0.439 341 V N 2.034 121.894 119.914 -0.089 0.000 2.252 341 V HA -0.302 3.812 4.120 -0.010 0.000 0.249 341 V C 2.375 178.566 176.094 0.162 0.000 1.056 341 V CA 1.901 64.271 62.300 0.118 0.000 1.022 341 V CB -0.536 31.333 31.823 0.076 0.000 0.641 341 V HN 0.251 nan 8.190 nan 0.000 0.445 342 I N 1.062 121.657 120.570 0.042 0.000 2.052 342 I HA -0.305 3.859 4.170 -0.010 0.000 0.235 342 I C 2.849 178.999 176.117 0.055 0.000 1.046 342 I CA 2.438 63.753 61.300 0.025 0.000 1.308 342 I CB -1.072 36.912 38.000 -0.025 0.000 1.031 342 I HN 0.524 nan 8.210 nan 0.000 0.395 343 T N -2.097 112.480 114.554 0.039 0.000 2.803 343 T HA -0.173 4.171 4.350 -0.010 0.000 0.269 343 T C 1.677 176.443 174.700 0.111 0.000 1.052 343 T CA 1.979 64.116 62.100 0.062 0.000 1.136 343 T CB -0.969 67.921 68.868 0.037 0.000 0.864 343 T HN 0.321 nan 8.240 nan 0.000 0.467 344 T N 1.998 116.637 114.554 0.142 0.000 2.851 344 T HA 0.228 4.572 4.350 -0.010 0.000 0.262 344 T C 1.942 176.796 174.700 0.257 0.000 1.043 344 T CA 0.691 62.914 62.100 0.206 0.000 1.140 344 T CB -0.391 68.633 68.868 0.261 0.000 0.872 344 T HN 0.258 nan 8.240 nan 0.000 0.446 345 L N 0.116 121.469 121.223 0.215 0.000 2.017 345 L HA -0.075 4.259 4.340 -0.010 0.000 0.208 345 L C 2.424 179.390 176.870 0.160 0.000 1.073 345 L CA 0.903 55.840 54.840 0.161 0.000 0.745 345 L CB -0.521 41.591 42.059 0.089 0.000 0.894 345 L HN 0.193 nan 8.230 nan 0.000 0.432 346 L N -0.460 120.842 121.223 0.131 0.000 1.956 346 L HA -0.304 4.030 4.340 -0.010 0.000 0.216 346 L C 2.695 179.670 176.870 0.175 0.000 1.073 346 L CA 2.013 56.928 54.840 0.126 0.000 0.762 346 L CB -0.648 41.471 42.059 0.100 0.000 0.889 346 L HN 0.333 nan 8.230 nan 0.000 0.433 347 C N -1.514 117.903 119.300 0.194 0.000 2.413 347 C HA -0.205 4.250 4.460 -0.010 0.000 0.277 347 C C 2.580 177.727 174.990 0.262 0.000 1.265 347 C CA 0.606 59.760 59.018 0.227 0.000 1.752 347 C CB -1.261 26.601 27.740 0.202 0.000 1.998 347 C HN 0.580 nan 8.230 nan 0.000 0.489 348 F N 1.711 121.730 119.950 0.115 0.000 2.220 348 F HA 0.019 4.540 4.527 -0.009 0.000 0.290 348 F C 2.487 178.349 175.800 0.103 0.000 1.080 348 F CA 1.576 59.637 58.000 0.102 0.000 1.318 348 F CB -0.652 38.422 39.000 0.123 0.000 1.063 348 F HN 0.010 nan 8.300 nan 0.000 0.498 349 S N -0.373 115.366 115.700 0.065 0.000 2.469 349 S HA -0.134 4.331 4.470 -0.010 0.000 0.238 349 S C 1.618 176.243 174.600 0.041 0.000 0.998 349 S CA 1.053 59.247 58.200 -0.009 0.000 0.957 349 S CB -0.774 62.462 63.200 0.060 0.000 0.764 349 S HN 0.455 nan 8.310 nan 0.000 0.514 350 S N 0.876 116.646 115.700 0.117 0.000 2.677 350 S HA 0.384 4.848 4.470 -0.010 0.000 0.246 350 S C 1.189 175.984 174.600 0.325 0.000 1.005 350 S CA 0.120 58.484 58.200 0.273 0.000 1.062 350 S CB -0.542 62.865 63.200 0.344 0.000 0.778 350 S HN 0.538 nan 8.310 nan 0.000 0.461 351 G N 0.834 109.698 108.800 0.107 0.000 2.439 351 G HA2 -0.178 3.776 3.960 -0.010 0.000 0.305 351 G HA3 -0.178 3.776 3.960 -0.010 0.000 0.305 351 G C 0.362 175.092 174.900 -0.283 0.000 0.966 351 G CA 0.194 45.284 45.100 -0.017 0.000 0.890 351 G HN 1.342 nan 8.290 nan 0.000 0.513 352 A N 0.542 123.135 122.820 -0.379 0.000 2.354 352 A HA 0.684 4.998 4.320 -0.010 0.000 0.269 352 A C -1.182 176.205 177.584 -0.329 0.000 1.109 352 A CA -1.272 50.320 52.037 -0.741 0.000 0.800 352 A CB 0.740 19.412 19.000 -0.547 0.000 1.045 352 A HN 0.226 nan 8.150 nan 0.000 0.489 353 P HA 0.246 nan 4.420 nan 0.000 0.264 353 P C 0.056 177.370 177.300 0.024 0.000 1.537 353 P CA 0.730 63.764 63.100 -0.110 0.000 1.189 353 P CB -0.018 31.622 31.700 -0.100 0.000 1.687 354 G N 1.741 110.606 108.800 0.108 0.000 2.691 354 G HA2 0.485 4.440 3.960 -0.010 0.000 0.298 354 G HA3 0.485 4.440 3.960 -0.010 0.000 0.298 354 G C -0.350 174.722 174.900 0.287 0.000 1.471 354 G CA -0.497 44.716 45.100 0.188 0.000 0.912 354 G HN 0.420 nan 8.290 nan 0.000 0.553 355 G N -0.558 108.352 108.800 0.182 0.000 2.667 355 G HA2 0.457 4.411 3.960 -0.010 0.000 0.250 355 G HA3 0.457 4.411 3.960 -0.010 0.000 0.250 355 G C 0.584 175.420 174.900 -0.107 0.000 1.212 355 G CA -0.195 44.967 45.100 0.103 0.000 0.874 355 G HN 1.043 nan 8.290 nan 0.000 0.561 356 I N 0.012 120.392 120.570 -0.317 0.000 4.338 356 I HA 0.242 4.406 4.170 -0.010 0.000 0.329 356 I C 1.225 177.355 176.117 0.021 0.000 1.378 356 I CA -0.376 60.687 61.300 -0.396 0.000 1.170 356 I CB 0.053 37.396 38.000 -1.096 0.000 1.206 356 I HN 0.516 nan 8.210 nan 0.000 0.432 357 F N 2.348 122.293 119.950 -0.008 0.000 2.051 357 F HA -0.121 4.401 4.527 -0.009 0.000 0.296 357 F C 2.421 178.265 175.800 0.073 0.000 1.122 357 F CA 2.272 60.312 58.000 0.066 0.000 1.201 357 F CB -0.605 38.470 39.000 0.125 0.000 0.978 357 F HN 0.116 nan 8.300 nan 0.000 0.472 358 A N 0.530 123.450 122.820 0.168 0.000 1.865 358 A HA -0.138 4.176 4.320 -0.010 0.000 0.217 358 A C -0.168 177.370 177.584 -0.076 0.000 1.191 358 A CA 1.984 54.021 52.037 0.001 0.000 0.623 358 A CB -2.237 16.648 19.000 -0.191 0.000 0.826 358 A HN 0.346 nan 8.150 nan 0.000 0.444 359 P HA -0.136 nan 4.420 nan 0.000 0.222 359 P C 1.440 178.729 177.300 -0.019 0.000 1.142 359 P CA 1.207 64.291 63.100 -0.027 0.000 0.788 359 P CB -0.105 31.600 31.700 0.008 0.000 0.767 360 M N -2.336 117.234 119.600 -0.051 0.000 2.388 360 M HA -0.008 4.467 4.480 -0.010 0.000 0.265 360 M C 1.868 178.122 176.300 -0.076 0.000 1.088 360 M CA 1.128 56.376 55.300 -0.087 0.000 1.134 360 M CB -0.453 32.087 32.600 -0.100 0.000 1.384 360 M HN -0.033 nan 8.290 nan 0.000 0.447 361 L N -0.136 121.025 121.223 -0.103 0.000 2.056 361 L HA -0.136 4.198 4.340 -0.010 0.000 0.207 361 L C 2.793 179.684 176.870 0.035 0.000 1.078 361 L CA 1.178 55.980 54.840 -0.063 0.000 0.749 361 L CB -0.710 41.347 42.059 -0.004 0.000 0.901 361 L HN 0.272 nan 8.230 nan 0.000 0.433 362 A N -0.117 122.737 122.820 0.056 0.000 1.898 362 A HA -0.160 4.155 4.320 -0.010 0.000 0.216 362 A C 2.240 179.873 177.584 0.082 0.000 1.181 362 A CA 1.305 53.393 52.037 0.086 0.000 0.620 362 A CB -0.613 18.429 19.000 0.069 0.000 0.819 362 A HN 0.331 nan 8.150 nan 0.000 0.442 363 L N -0.728 120.540 121.223 0.075 0.000 2.017 363 L HA -0.119 4.215 4.340 -0.010 0.000 0.208 363 L C 2.853 179.812 176.870 0.148 0.000 1.073 363 L CA 1.210 56.136 54.840 0.143 0.000 0.745 363 L CB -0.689 41.428 42.059 0.098 0.000 0.894 363 L HN 0.486 nan 8.230 nan 0.000 0.432 364 G N -1.279 107.620 108.800 0.166 0.000 2.421 364 G HA2 -0.256 3.698 3.960 -0.010 0.000 0.216 364 G HA3 -0.256 3.698 3.960 -0.010 0.000 0.216 364 G C 1.541 176.556 174.900 0.191 0.000 1.171 364 G CA 1.264 46.556 45.100 0.320 0.000 0.775 364 G HN 0.279 nan 8.290 nan 0.000 0.543 365 T N 0.820 115.432 114.554 0.096 0.000 2.653 365 T HA -0.168 4.176 4.350 -0.010 0.000 0.268 365 T C 2.523 177.267 174.700 0.073 0.000 1.035 365 T CA 1.515 63.664 62.100 0.082 0.000 1.154 365 T CB -0.314 68.608 68.868 0.089 0.000 0.862 365 T HN 0.076 nan 8.240 nan 0.000 0.441 366 V N 1.174 121.113 119.914 0.041 0.000 2.358 366 V HA -0.073 4.041 4.120 -0.010 0.000 0.246 366 V C 2.339 178.347 176.094 -0.144 0.000 1.047 366 V CA 1.226 63.513 62.300 -0.022 0.000 1.035 366 V CB -0.618 31.201 31.823 -0.008 0.000 0.658 366 V HN 0.328 nan 8.190 nan 0.000 0.452 367 L N 1.508 122.561 121.223 -0.284 0.000 2.027 367 L HA 0.049 4.384 4.340 -0.010 0.000 0.206 367 L C 2.354 179.160 176.870 -0.107 0.000 1.074 367 L CA 2.435 56.978 54.840 -0.496 0.000 0.745 367 L CB -1.481 40.056 42.059 -0.871 0.000 0.898 367 L HN 0.250 nan 8.230 nan 0.000 0.433 368 G N -1.447 107.420 108.800 0.111 0.000 2.476 368 G HA2 -0.302 3.652 3.960 -0.010 0.000 0.218 368 G HA3 -0.302 3.652 3.960 -0.010 0.000 0.218 368 G C 1.420 176.431 174.900 0.186 0.000 1.164 368 G CA 1.405 46.626 45.100 0.202 0.000 0.768 368 G HN 0.448 nan 8.290 nan 0.000 0.560 369 T N 1.838 116.463 114.554 0.120 0.000 2.652 369 T HA -0.073 4.271 4.350 -0.010 0.000 0.267 369 T C 2.818 177.546 174.700 0.048 0.000 1.039 369 T CA 1.934 64.099 62.100 0.108 0.000 1.153 369 T CB -0.613 68.318 68.868 0.105 0.000 0.863 369 T HN 0.426 nan 8.240 nan 0.000 0.428 370 A N 1.395 124.214 122.820 -0.002 0.000 1.884 370 A HA -0.155 4.159 4.320 -0.010 0.000 0.219 370 A C 2.034 179.577 177.584 -0.068 0.000 1.197 370 A CA 2.034 54.041 52.037 -0.049 0.000 0.637 370 A CB -1.260 17.672 19.000 -0.114 0.000 0.827 370 A HN 0.466 nan 8.150 nan 0.000 0.450 371 F N 1.026 120.867 119.950 -0.181 0.000 2.065 371 F HA -0.129 4.393 4.527 -0.008 0.000 0.298 371 F C 2.348 177.929 175.800 -0.365 0.000 1.112 371 F CA 1.709 59.560 58.000 -0.248 0.000 1.212 371 F CB -0.946 37.919 39.000 -0.225 0.000 0.975 371 F HN 0.248 nan 8.300 nan 0.000 0.476 372 G N 0.898 109.567 108.800 -0.217 0.000 2.721 372 G HA2 -0.389 3.565 3.960 -0.010 0.000 0.218 372 G HA3 -0.389 3.565 3.960 -0.010 0.000 0.218 372 G C 1.676 176.363 174.900 -0.356 0.000 1.265 372 G CA 1.702 46.585 45.100 -0.362 0.000 0.796 372 G HN 0.433 nan 8.290 nan 0.000 0.620 373 M N -0.127 119.371 119.600 -0.171 0.000 2.103 373 M HA -0.196 4.279 4.480 -0.010 0.000 0.255 373 M C 2.681 178.857 176.300 -0.206 0.000 1.074 373 M CA 1.647 56.865 55.300 -0.138 0.000 1.090 373 M CB -0.937 31.619 32.600 -0.074 0.000 1.325 373 M HN 0.166 nan 8.290 nan 0.000 0.403 374 V N 0.391 120.129 119.914 -0.294 0.000 2.287 374 V HA -0.270 3.844 4.120 -0.010 0.000 0.248 374 V C 2.721 178.622 176.094 -0.322 0.000 1.053 374 V CA 2.105 64.222 62.300 -0.305 0.000 1.027 374 V CB -1.408 30.194 31.823 -0.369 0.000 0.646 374 V HN 0.557 nan 8.190 nan 0.000 0.447 375 A N -0.102 122.412 122.820 -0.511 0.000 1.855 375 A HA -0.141 4.173 4.320 -0.010 0.000 0.215 375 A C 2.274 179.790 177.584 -0.113 0.000 1.191 375 A CA 1.731 53.556 52.037 -0.353 0.000 0.613 375 A CB -0.859 17.602 19.000 -0.899 0.000 0.829 375 A HN 0.326 nan 8.150 nan 0.000 0.442 376 V N 0.879 120.686 119.914 -0.180 0.000 3.025 376 V HA -0.272 3.842 4.120 -0.010 0.000 0.269 376 V C 1.815 177.883 176.094 -0.042 0.000 1.159 376 V CA 2.477 64.748 62.300 -0.049 0.000 1.171 376 V CB -1.282 30.518 31.823 -0.039 0.000 0.762 376 V HN 0.965 nan 8.190 nan 0.000 0.530 377 E N -2.573 117.579 120.200 -0.079 0.000 2.655 377 E HA 0.098 4.443 4.350 -0.010 0.000 0.212 377 E C 1.357 177.854 176.600 -0.172 0.000 0.927 377 E CA -0.053 56.286 56.400 -0.103 0.000 1.406 377 E CB -0.593 29.048 29.700 -0.099 0.000 1.385 377 E HN 0.318 nan 8.360 nan 0.000 0.748 378 L N 0.077 121.165 121.223 -0.225 0.000 2.395 378 L HA 0.335 4.669 4.340 -0.010 0.000 0.218 378 L C -0.346 175.991 176.870 -0.887 0.000 1.130 378 L CA 0.718 55.252 54.840 -0.510 0.000 0.826 378 L CB 0.271 42.009 42.059 -0.536 0.000 0.941 378 L HN 0.057 nan 8.230 nan 0.000 0.451 379 F N -0.328 119.474 119.950 -0.246 0.000 2.686 379 F HA 0.345 4.866 4.527 -0.010 0.000 0.365 379 F C -1.680 173.986 175.800 -0.223 0.000 1.196 379 F CA -1.889 55.910 58.000 -0.335 0.000 1.198 379 F CB 0.463 39.072 39.000 -0.652 0.000 1.454 379 F HN -0.153 nan 8.300 nan 0.000 0.539 380 P HA -0.159 nan 4.420 nan 0.000 0.233 380 P C 1.019 178.260 177.300 -0.098 0.000 1.167 380 P CA 1.018 64.063 63.100 -0.091 0.000 0.770 380 P CB 0.346 31.981 31.700 -0.109 0.000 0.837 381 Q N -0.471 119.349 119.800 0.033 0.000 2.187 381 Q HA -0.143 4.191 4.340 -0.010 0.000 0.199 381 Q C 1.954 178.275 176.000 0.535 0.000 0.957 381 Q CA 1.240 57.168 55.803 0.208 0.000 0.857 381 Q CB -1.401 27.480 28.738 0.240 0.000 0.929 381 Q HN 0.407 nan 8.270 nan 0.000 0.453 382 Y N 0.695 121.168 120.300 0.289 0.000 2.574 382 Y HA -0.098 4.446 4.550 -0.009 0.000 0.294 382 Y C -0.082 176.042 175.900 0.373 0.000 1.142 382 Y CA 0.163 58.450 58.100 0.311 0.000 1.314 382 Y CB -0.222 38.368 38.460 0.217 0.000 0.991 382 Y HN 0.305 nan 8.280 nan 0.000 0.555 383 H N -0.560 118.663 119.070 0.255 0.000 2.677 383 H HA -0.155 4.396 4.556 -0.008 0.000 0.321 383 H C -0.317 175.113 175.328 0.170 0.000 1.171 383 H CA -0.017 56.129 56.048 0.164 0.000 1.139 383 H CB -2.174 27.662 29.762 0.123 0.000 1.515 383 H HN 0.265 nan 8.280 nan 0.000 0.423 384 L N 0.221 121.601 121.223 0.262 0.000 2.475 384 L HA 0.267 4.601 4.340 -0.010 0.000 0.253 384 L C 1.108 178.098 176.870 0.201 0.000 1.198 384 L CA 0.230 55.234 54.840 0.273 0.000 0.814 384 L CB 0.627 42.868 42.059 0.303 0.000 1.134 384 L HN 0.512 nan 8.230 nan 0.000 0.478 385 E N 0.404 120.742 120.200 0.231 0.000 2.908 385 E HA 0.274 4.618 4.350 -0.010 0.000 0.291 385 E C 0.451 177.176 176.600 0.208 0.000 1.154 385 E CA -0.004 56.495 56.400 0.166 0.000 0.784 385 E CB 1.039 30.810 29.700 0.119 0.000 1.500 385 E HN 0.709 nan 8.360 nan 0.000 0.382 386 A N 3.133 126.073 122.820 0.201 0.000 1.962 386 A HA -0.377 3.937 4.320 -0.010 0.000 0.239 386 A C 2.025 179.767 177.584 0.263 0.000 1.810 386 A CA 2.738 54.912 52.037 0.227 0.000 0.738 386 A CB -1.660 17.406 19.000 0.109 0.000 0.839 386 A HN 0.822 nan 8.150 nan 0.000 0.533 387 G N -1.439 107.459 108.800 0.163 0.000 2.517 387 G HA2 -0.273 3.681 3.960 -0.010 0.000 0.222 387 G HA3 -0.273 3.681 3.960 -0.010 0.000 0.222 387 G C 1.635 176.595 174.900 0.100 0.000 1.109 387 G CA 2.500 47.671 45.100 0.118 0.000 0.746 387 G HN 1.007 nan 8.290 nan 0.000 0.576 388 T N -0.649 113.962 114.554 0.094 0.000 2.668 388 T HA -0.078 4.266 4.350 -0.010 0.000 0.262 388 T C 2.061 176.745 174.700 -0.028 0.000 1.045 388 T CA 1.155 63.234 62.100 -0.035 0.000 1.152 388 T CB -0.627 68.146 68.868 -0.158 0.000 0.864 388 T HN 0.168 nan 8.240 nan 0.000 0.419 389 F N 2.434 122.468 119.950 0.140 0.000 2.373 389 F HA 0.187 4.708 4.527 -0.010 0.000 0.300 389 F C 2.797 178.638 175.800 0.069 0.000 1.080 389 F CA 0.420 58.485 58.000 0.108 0.000 1.417 389 F CB -0.825 38.217 39.000 0.071 0.000 1.070 389 F HN 0.300 nan 8.300 nan 0.000 0.546 390 A N 0.633 123.580 122.820 0.210 0.000 1.854 390 A HA -0.085 4.230 4.320 -0.010 0.000 0.214 390 A C 2.212 179.827 177.584 0.052 0.000 1.192 390 A CA 1.212 53.325 52.037 0.127 0.000 0.611 390 A CB -0.718 18.351 19.000 0.116 0.000 0.832 390 A HN 0.215 nan 8.150 nan 0.000 0.442 391 I N 0.286 120.871 120.570 0.025 0.000 2.361 391 I HA -0.246 3.918 4.170 -0.010 0.000 0.251 391 I C 2.838 178.914 176.117 -0.067 0.000 1.133 391 I CA 1.428 62.711 61.300 -0.029 0.000 1.413 391 I CB -1.626 36.346 38.000 -0.046 0.000 1.073 391 I HN 0.374 nan 8.210 nan 0.000 0.424 392 A N 1.106 123.901 122.820 -0.042 0.000 1.841 392 A HA -0.057 4.257 4.320 -0.010 0.000 0.214 392 A C 2.363 179.853 177.584 -0.157 0.000 1.195 392 A CA 1.773 53.770 52.037 -0.066 0.000 0.611 392 A CB -1.322 17.744 19.000 0.110 0.000 0.835 392 A HN 0.417 nan 8.150 nan 0.000 0.443 393 G N -1.275 107.435 108.800 -0.151 0.000 2.920 393 G HA2 0.088 4.042 3.960 -0.010 0.000 0.208 393 G HA3 0.088 4.042 3.960 -0.010 0.000 0.208 393 G C 1.274 175.981 174.900 -0.322 0.000 1.159 393 G CA 0.627 45.489 45.100 -0.397 0.000 0.784 393 G HN 0.480 nan 8.290 nan 0.000 0.535 394 M N 0.532 120.030 119.600 -0.169 0.000 2.319 394 M HA 0.110 4.585 4.480 -0.010 0.000 0.265 394 M C 1.904 178.101 176.300 -0.172 0.000 1.068 394 M CA 1.490 56.724 55.300 -0.110 0.000 1.118 394 M CB 0.245 32.808 32.600 -0.062 0.000 1.395 394 M HN 0.169 nan 8.290 nan 0.000 0.435 395 G N -1.445 107.211 108.800 -0.238 0.000 3.519 395 G HA2 0.407 4.361 3.960 -0.010 0.000 0.269 395 G HA3 0.407 4.361 3.960 -0.010 0.000 0.269 395 G C 1.019 175.746 174.900 -0.287 0.000 1.028 395 G CA 0.403 45.353 45.100 -0.250 0.000 0.809 395 G HN 0.481 nan 8.290 nan 0.000 0.521 396 A N 0.451 122.994 122.820 -0.463 0.000 1.929 396 A HA 0.161 4.476 4.320 -0.010 0.000 0.216 396 A C 2.136 179.521 177.584 -0.331 0.000 1.176 396 A CA 0.740 52.371 52.037 -0.676 0.000 0.628 396 A CB -0.239 17.746 19.000 -1.693 0.000 0.816 396 A HN 0.348 nan 8.150 nan 0.000 0.444 397 L N -0.041 121.125 121.223 -0.095 0.000 2.044 397 L HA -0.036 4.299 4.340 -0.010 0.000 0.205 397 L C 2.232 179.116 176.870 0.024 0.000 1.075 397 L CA 1.508 56.449 54.840 0.168 0.000 0.747 397 L CB -0.891 41.264 42.059 0.160 0.000 0.903 397 L HN 0.412 nan 8.230 nan 0.000 0.435 398 L N -0.500 120.679 121.223 -0.073 0.000 2.450 398 L HA -0.207 4.127 4.340 -0.010 0.000 0.225 398 L C 2.396 179.256 176.870 -0.016 0.000 1.145 398 L CA 0.783 55.591 54.840 -0.054 0.000 0.801 398 L CB -0.689 41.269 42.059 -0.167 0.000 0.924 398 L HN 0.305 nan 8.230 nan 0.000 0.447 399 A N -0.240 122.553 122.820 -0.044 0.000 1.919 399 A HA 0.200 4.514 4.320 -0.010 0.000 0.211 399 A C 2.475 180.063 177.584 0.008 0.000 1.310 399 A CA 0.760 52.774 52.037 -0.038 0.000 0.651 399 A CB -0.653 18.290 19.000 -0.095 0.000 0.996 399 A HN 0.249 nan 8.150 nan 0.000 0.479 400 A N -0.429 122.420 122.820 0.048 0.000 1.972 400 A HA -0.004 4.311 4.320 -0.010 0.000 0.219 400 A C 2.270 179.907 177.584 0.090 0.000 1.169 400 A CA 2.274 54.366 52.037 0.091 0.000 0.635 400 A CB -0.533 18.579 19.000 0.187 0.000 0.810 400 A HN 0.442 nan 8.150 nan 0.000 0.446 401 S N -1.112 114.649 115.700 0.102 0.000 2.500 401 S HA 0.134 4.598 4.470 -0.010 0.000 0.174 401 S C 1.725 176.387 174.600 0.103 0.000 0.857 401 S CA 0.368 58.643 58.200 0.125 0.000 0.905 401 S CB -0.591 62.721 63.200 0.187 0.000 0.819 401 S HN 0.519 nan 8.310 nan 0.000 0.557 402 I N 1.829 122.449 120.570 0.083 0.000 2.761 402 I HA -0.134 4.030 4.170 -0.010 0.000 0.266 402 I C -0.382 175.724 176.117 -0.018 0.000 1.239 402 I CA 0.959 62.249 61.300 -0.017 0.000 1.451 402 I CB -0.164 37.723 38.000 -0.189 0.000 1.096 402 I HN 0.239 nan 8.210 nan 0.000 0.465 403 R N 0.566 121.076 120.500 0.016 0.000 3.146 403 R HA -0.178 4.156 4.340 -0.010 0.000 0.250 403 R C -0.180 176.116 176.300 -0.007 0.000 0.912 403 R CA 0.777 56.880 56.100 0.005 0.000 0.633 403 R CB -2.497 27.810 30.300 0.012 0.000 1.180 403 R HN 0.526 nan 8.270 nan 0.000 0.464 404 A N 0.673 123.500 122.820 0.011 0.000 3.415 404 A HA 0.371 4.685 4.320 -0.010 0.000 0.244 404 A C -0.970 176.625 177.584 0.018 0.000 0.988 404 A CA -0.752 51.302 52.037 0.028 0.000 0.991 404 A CB 0.806 19.879 19.000 0.121 0.000 1.240 404 A HN 0.119 nan 8.150 nan 0.000 0.541 405 P HA -0.237 nan 4.420 nan 0.000 0.216 405 P C 1.603 178.877 177.300 -0.043 0.000 1.157 405 P CA 1.051 64.122 63.100 -0.049 0.000 0.880 405 P CB 0.207 31.869 31.700 -0.063 0.000 0.791 406 L N -0.193 121.012 121.223 -0.030 0.000 2.079 406 L HA -0.116 4.218 4.340 -0.010 0.000 0.210 406 L C 2.251 179.113 176.870 -0.014 0.000 1.081 406 L CA 2.251 57.076 54.840 -0.026 0.000 0.752 406 L CB -1.690 40.355 42.059 -0.022 0.000 0.896 406 L HN -0.046 nan 8.230 nan 0.000 0.433 407 T N -1.013 113.554 114.554 0.021 0.000 2.896 407 T HA 0.023 4.368 4.350 -0.010 0.000 0.263 407 T C 1.663 176.348 174.700 -0.026 0.000 1.050 407 T CA 0.836 62.959 62.100 0.038 0.000 1.140 407 T CB -0.572 68.409 68.868 0.189 0.000 0.877 407 T HN 0.559 nan 8.240 nan 0.000 0.457 408 G N 2.599 111.379 108.800 -0.033 0.000 2.511 408 G HA2 -0.176 3.778 3.960 -0.010 0.000 0.216 408 G HA3 -0.176 3.778 3.960 -0.010 0.000 0.216 408 G C 1.456 176.280 174.900 -0.128 0.000 1.218 408 G CA 0.660 45.694 45.100 -0.109 0.000 0.788 408 G HN 0.358 nan 8.290 nan 0.000 0.560 409 I N 1.335 121.842 120.570 -0.104 0.000 2.091 409 I HA -0.175 3.989 4.170 -0.010 0.000 0.239 409 I C 2.839 178.909 176.117 -0.078 0.000 1.061 409 I CA 1.264 62.505 61.300 -0.099 0.000 1.317 409 I CB -1.161 36.788 38.000 -0.085 0.000 1.031 409 I HN 0.176 nan 8.210 nan 0.000 0.401 410 I N 0.106 120.639 120.570 -0.061 0.000 2.756 410 I HA -0.254 3.910 4.170 -0.010 0.000 0.262 410 I C 2.412 178.483 176.117 -0.078 0.000 1.225 410 I CA 0.602 61.871 61.300 -0.051 0.000 1.472 410 I CB -0.209 37.766 38.000 -0.042 0.000 1.094 410 I HN 0.223 nan 8.210 nan 0.000 0.454 411 L N 0.150 121.304 121.223 -0.114 0.000 2.071 411 L HA -0.042 4.292 4.340 -0.010 0.000 0.201 411 L C 2.408 179.199 176.870 -0.132 0.000 1.076 411 L CA 1.585 56.328 54.840 -0.162 0.000 0.755 411 L CB -0.513 41.384 42.059 -0.270 0.000 0.915 411 L HN -0.090 nan 8.230 nan 0.000 0.445 412 V N 0.125 119.958 119.914 -0.134 0.000 2.231 412 V HA -0.361 3.753 4.120 -0.010 0.000 0.250 412 V C 2.608 178.660 176.094 -0.071 0.000 1.058 412 V CA 2.224 64.461 62.300 -0.104 0.000 1.022 412 V CB -0.893 30.861 31.823 -0.115 0.000 0.640 412 V HN 0.536 nan 8.190 nan 0.000 0.445 413 L N 0.126 121.314 121.223 -0.059 0.000 1.991 413 L HA -0.300 4.034 4.340 -0.010 0.000 0.221 413 L C 2.588 179.446 176.870 -0.021 0.000 1.079 413 L CA 2.423 57.251 54.840 -0.020 0.000 0.778 413 L CB -0.639 41.431 42.059 0.018 0.000 0.893 413 L HN 0.411 nan 8.230 nan 0.000 0.437 414 E N -1.306 118.873 120.200 -0.036 0.000 2.160 414 E HA -0.261 4.083 4.350 -0.010 0.000 0.195 414 E C 2.123 178.700 176.600 -0.037 0.000 0.991 414 E CA 1.654 58.031 56.400 -0.038 0.000 0.810 414 E CB -0.194 29.475 29.700 -0.051 0.000 0.742 414 E HN 0.583 nan 8.360 nan 0.000 0.466 415 M N -0.032 119.543 119.600 -0.041 0.000 2.191 415 M HA -0.067 4.407 4.480 -0.010 0.000 0.262 415 M C 2.524 178.796 176.300 -0.047 0.000 1.083 415 M CA 1.595 56.869 55.300 -0.043 0.000 1.154 415 M CB -0.196 32.383 32.600 -0.035 0.000 1.344 415 M HN 0.127 nan 8.290 nan 0.000 0.431 416 T N -3.319 111.209 114.554 -0.042 0.000 3.129 416 T HA -0.017 4.327 4.350 -0.010 0.000 0.251 416 T C 0.660 175.346 174.700 -0.023 0.000 1.117 416 T CA 0.377 62.455 62.100 -0.036 0.000 1.034 416 T CB -0.321 68.525 68.868 -0.038 0.000 0.968 416 T HN 0.375 nan 8.240 nan 0.000 0.526 417 D N 1.958 122.349 120.400 -0.015 0.000 2.739 417 D HA -0.210 4.425 4.640 -0.010 0.000 0.230 417 D C -0.617 175.691 176.300 0.014 0.000 1.167 417 D CA 0.581 54.582 54.000 0.002 0.000 0.640 417 D CB -2.125 38.673 40.800 -0.003 0.000 1.045 417 D HN 0.733 nan 8.370 nan 0.000 0.421 418 N N 0.514 119.216 118.700 0.004 0.000 3.114 418 N HA 0.041 4.775 4.740 -0.010 0.000 0.289 418 N C 0.430 175.930 175.510 -0.017 0.000 1.519 418 N CA -0.488 52.556 53.050 -0.010 0.000 1.026 418 N CB 0.292 38.753 38.487 -0.044 0.000 1.306 418 N HN 0.165 nan 8.380 nan 0.000 0.495 419 Y N 2.198 122.456 120.300 -0.070 0.000 2.315 419 Y HA -0.294 4.250 4.550 -0.009 0.000 0.288 419 Y C 2.175 178.021 175.900 -0.089 0.000 1.154 419 Y CA 1.869 59.923 58.100 -0.077 0.000 1.229 419 Y CB 0.194 38.616 38.460 -0.062 0.000 0.980 419 Y HN 0.434 nan 8.280 nan 0.000 0.540 420 Q N -0.081 119.626 119.800 -0.156 0.000 2.197 420 Q HA -0.199 4.136 4.340 -0.010 0.000 0.207 420 Q C 1.737 177.545 176.000 -0.321 0.000 0.984 420 Q CA 2.255 57.929 55.803 -0.214 0.000 0.869 420 Q CB -0.869 27.807 28.738 -0.104 0.000 0.906 420 Q HN 0.528 nan 8.270 nan 0.000 0.426 421 L N -0.262 120.778 121.223 -0.305 0.000 2.599 421 L HA 0.067 4.401 4.340 -0.010 0.000 0.230 421 L C 1.826 178.449 176.870 -0.411 0.000 1.141 421 L CA -0.268 54.365 54.840 -0.344 0.000 0.877 421 L CB -0.201 41.699 42.059 -0.265 0.000 1.009 421 L HN 0.208 nan 8.230 nan 0.000 0.447 422 I N 0.285 120.559 120.570 -0.493 0.000 2.181 422 I HA -0.349 3.815 4.170 -0.010 0.000 0.247 422 I C 2.219 178.112 176.117 -0.374 0.000 1.081 422 I CA 1.641 62.660 61.300 -0.467 0.000 1.340 422 I CB -0.029 37.516 38.000 -0.758 0.000 1.036 422 I HN 0.170 nan 8.210 nan 0.000 0.417 423 L N 0.792 121.781 121.223 -0.391 0.000 1.994 423 L HA -0.077 4.257 4.340 -0.010 0.000 0.208 423 L C -0.472 176.174 176.870 -0.373 0.000 1.071 423 L CA 2.217 56.866 54.840 -0.318 0.000 0.745 423 L CB -1.750 40.141 42.059 -0.281 0.000 0.892 423 L HN 0.148 nan 8.230 nan 0.000 0.431 424 P HA -0.120 nan 4.420 nan 0.000 0.218 424 P C 1.921 178.925 177.300 -0.494 0.000 1.149 424 P CA 1.503 64.070 63.100 -0.889 0.000 0.817 424 P CB -0.040 30.543 31.700 -1.862 0.000 0.785 425 M N -1.871 117.502 119.600 -0.379 0.000 2.159 425 M HA -0.130 4.345 4.480 -0.010 0.000 0.263 425 M C 1.948 178.131 176.300 -0.195 0.000 1.063 425 M CA 1.746 56.900 55.300 -0.243 0.000 1.110 425 M CB -0.653 31.815 32.600 -0.219 0.000 1.374 425 M HN -0.059 nan 8.290 nan 0.000 0.411 426 I N 0.113 120.568 120.570 -0.192 0.000 2.206 426 I HA -0.231 3.933 4.170 -0.010 0.000 0.239 426 I C 2.194 178.238 176.117 -0.122 0.000 1.078 426 I CA 1.145 62.359 61.300 -0.143 0.000 1.367 426 I CB -0.349 37.575 38.000 -0.126 0.000 1.078 426 I HN 0.186 nan 8.210 nan 0.000 0.413 427 I N 0.647 121.144 120.570 -0.123 0.000 2.479 427 I HA -0.317 3.848 4.170 -0.010 0.000 0.258 427 I C 2.322 178.412 176.117 -0.045 0.000 1.165 427 I CA 1.378 62.636 61.300 -0.071 0.000 1.422 427 I CB -0.654 37.312 38.000 -0.056 0.000 1.087 427 I HN 0.338 nan 8.210 nan 0.000 0.441 428 T N 0.083 114.597 114.554 -0.068 0.000 2.818 428 T HA 0.020 4.365 4.350 -0.010 0.000 0.246 428 T C 1.978 176.601 174.700 -0.129 0.000 1.036 428 T CA 1.124 63.179 62.100 -0.076 0.000 1.160 428 T CB -0.692 68.127 68.868 -0.080 0.000 0.869 428 T HN 0.491 nan 8.240 nan 0.000 0.419 429 G N 1.785 110.488 108.800 -0.161 0.000 2.574 429 G HA2 -0.254 3.700 3.960 -0.010 0.000 0.220 429 G HA3 -0.254 3.700 3.960 -0.010 0.000 0.220 429 G C 1.562 176.395 174.900 -0.112 0.000 1.173 429 G CA 1.222 46.226 45.100 -0.160 0.000 0.772 429 G HN 0.459 nan 8.290 nan 0.000 0.585 430 L N 0.620 121.785 121.223 -0.097 0.000 2.056 430 L HA 0.121 4.455 4.340 -0.010 0.000 0.207 430 L C 2.915 179.733 176.870 -0.087 0.000 1.078 430 L CA 1.726 56.514 54.840 -0.087 0.000 0.749 430 L CB -0.669 41.343 42.059 -0.079 0.000 0.901 430 L HN 0.264 nan 8.230 nan 0.000 0.433 431 G N -0.742 108.016 108.800 -0.069 0.000 2.485 431 G HA2 -0.298 3.656 3.960 -0.010 0.000 0.221 431 G HA3 -0.298 3.656 3.960 -0.010 0.000 0.221 431 G C 1.465 176.337 174.900 -0.047 0.000 1.115 431 G CA 0.884 45.954 45.100 -0.050 0.000 0.751 431 G HN 0.612 nan 8.290 nan 0.000 0.567 432 A N 0.310 123.101 122.820 -0.047 0.000 1.831 432 A HA 0.088 4.402 4.320 -0.010 0.000 0.213 432 A C 2.457 180.023 177.584 -0.031 0.000 1.223 432 A CA 2.217 54.251 52.037 -0.006 0.000 0.604 432 A CB -1.121 17.877 19.000 -0.002 0.000 0.878 432 A HN 0.224 nan 8.150 nan 0.000 0.450 433 T N 0.848 115.370 114.554 -0.053 0.000 2.718 433 T HA -0.230 4.114 4.350 -0.010 0.000 0.266 433 T C 1.745 176.373 174.700 -0.121 0.000 1.033 433 T CA 1.711 63.773 62.100 -0.064 0.000 1.151 433 T CB -0.547 68.278 68.868 -0.072 0.000 0.853 433 T HN 0.320 nan 8.240 nan 0.000 0.466 434 L N 0.055 121.166 121.223 -0.188 0.000 1.961 434 L HA -0.051 4.283 4.340 -0.010 0.000 0.210 434 L C 2.544 179.181 176.870 -0.389 0.000 1.072 434 L CA 1.119 55.719 54.840 -0.400 0.000 0.749 434 L CB -0.467 41.356 42.059 -0.393 0.000 0.889 434 L HN 0.243 nan 8.230 nan 0.000 0.432 435 L N -0.424 120.710 121.223 -0.150 0.000 2.187 435 L HA -0.209 4.125 4.340 -0.010 0.000 0.213 435 L C 2.695 179.609 176.870 0.074 0.000 1.100 435 L CA 1.653 56.512 54.840 0.031 0.000 0.765 435 L CB -1.274 40.829 42.059 0.074 0.000 0.904 435 L HN 0.309 nan 8.230 nan 0.000 0.437 436 A N -0.812 122.023 122.820 0.025 0.000 1.855 436 A HA -0.242 4.072 4.320 -0.010 0.000 0.215 436 A C 2.260 179.884 177.584 0.068 0.000 1.191 436 A CA 1.439 53.505 52.037 0.048 0.000 0.613 436 A CB -0.485 18.536 19.000 0.035 0.000 0.829 436 A HN 0.452 nan 8.150 nan 0.000 0.442 437 Q N -1.365 118.459 119.800 0.040 0.000 2.050 437 Q HA -0.156 4.178 4.340 -0.010 0.000 0.202 437 Q C 1.432 177.583 176.000 0.253 0.000 0.980 437 Q CA 1.450 57.311 55.803 0.097 0.000 0.840 437 Q CB -0.248 28.510 28.738 0.033 0.000 0.898 437 Q HN 0.540 nan 8.270 nan 0.000 0.424 438 F N 0.846 120.815 119.950 0.032 0.000 2.664 438 F HA -0.064 4.457 4.527 -0.010 0.000 0.297 438 F C 1.685 177.503 175.800 0.030 0.000 1.164 438 F CA 1.453 59.472 58.000 0.031 0.000 1.472 438 F CB -0.471 38.550 39.000 0.034 0.000 1.108 438 F HN 0.220 nan 8.300 nan 0.000 0.596 439 T N -4.920 109.758 114.554 0.206 0.000 3.275 439 T HA 0.470 4.815 4.350 -0.010 0.000 0.298 439 T C 1.311 176.060 174.700 0.082 0.000 0.988 439 T CA 0.229 62.401 62.100 0.119 0.000 0.936 439 T CB 0.215 69.141 68.868 0.097 0.000 1.159 439 T HN 0.287 nan 8.240 nan 0.000 0.519 440 G N 0.729 109.585 108.800 0.094 0.000 2.159 440 G HA2 -0.096 3.858 3.960 -0.010 0.000 0.256 440 G HA3 -0.096 3.858 3.960 -0.010 0.000 0.256 440 G C 0.660 175.593 174.900 0.055 0.000 0.977 440 G CA -0.106 45.036 45.100 0.069 0.000 0.652 440 G HN 1.089 nan 8.290 nan 0.000 0.531 441 G N -0.593 108.239 108.800 0.054 0.000 2.716 441 G HA2 0.486 4.440 3.960 -0.010 0.000 0.251 441 G HA3 0.486 4.440 3.960 -0.010 0.000 0.251 441 G C 0.058 174.992 174.900 0.056 0.000 1.224 441 G CA 0.530 45.655 45.100 0.042 0.000 0.891 441 G HN 0.618 nan 8.290 nan 0.000 0.561 442 K N -0.183 120.254 120.400 0.062 0.000 2.556 442 K HA 0.276 4.590 4.320 -0.010 0.000 0.274 442 K C -2.907 173.747 176.600 0.091 0.000 0.966 442 K CA -1.758 54.575 56.287 0.076 0.000 0.865 442 K CB 2.604 35.150 32.500 0.076 0.000 1.444 442 K HN 0.076 nan 8.250 nan 0.000 0.433 443 P HA -0.074 nan 4.420 nan 0.000 0.257 443 P C 0.932 178.331 177.300 0.165 0.000 1.269 443 P CA 0.074 63.237 63.100 0.105 0.000 1.122 443 P CB 0.076 31.834 31.700 0.096 0.000 1.285 444 L N 3.357 124.695 121.223 0.192 0.000 2.123 444 L HA -0.261 4.073 4.340 -0.010 0.000 0.217 444 L C 1.251 178.361 176.870 0.401 0.000 1.081 444 L CA 2.309 57.317 54.840 0.280 0.000 0.772 444 L CB -0.795 41.464 42.059 0.332 0.000 0.890 444 L HN 0.425 nan 8.230 nan 0.000 0.437 445 Y N -0.994 119.384 120.300 0.131 0.000 2.314 445 Y HA -0.160 4.384 4.550 -0.010 0.000 0.293 445 Y C 2.725 178.675 175.900 0.082 0.000 1.129 445 Y CA 0.778 58.948 58.100 0.117 0.000 1.201 445 Y CB 0.141 38.658 38.460 0.096 0.000 0.999 445 Y HN 0.236 nan 8.280 nan 0.000 0.541 446 S N -0.153 115.689 115.700 0.237 0.000 2.406 446 S HA -0.063 4.401 4.470 -0.010 0.000 0.224 446 S C 2.086 176.758 174.600 0.121 0.000 1.030 446 S CA 0.680 58.971 58.200 0.153 0.000 0.958 446 S CB -0.245 63.043 63.200 0.147 0.000 0.811 446 S HN 0.441 nan 8.310 nan 0.000 0.489 447 A N 0.671 123.569 122.820 0.131 0.000 2.259 447 A HA 0.104 4.419 4.320 -0.010 0.000 0.212 447 A C 1.746 179.381 177.584 0.084 0.000 1.178 447 A CA 0.786 52.882 52.037 0.099 0.000 0.734 447 A CB -0.543 18.519 19.000 0.104 0.000 0.774 447 A HN 0.503 nan 8.150 nan 0.000 0.481 448 I N -2.051 118.574 120.570 0.091 0.000 2.947 448 I HA -0.008 4.156 4.170 -0.010 0.000 0.263 448 I C 2.050 178.184 176.117 0.028 0.000 1.130 448 I CA 0.270 61.602 61.300 0.054 0.000 1.448 448 I CB -0.012 38.016 38.000 0.047 0.000 1.222 448 I HN 0.337 nan 8.210 nan 0.000 0.453 449 L N 1.439 122.684 121.223 0.036 0.000 2.191 449 L HA -0.073 4.261 4.340 -0.010 0.000 0.212 449 L C 2.336 179.218 176.870 0.020 0.000 1.103 449 L CA 1.779 56.633 54.840 0.022 0.000 0.769 449 L CB -0.722 41.358 42.059 0.034 0.000 0.908 449 L HN 0.188 nan 8.230 nan 0.000 0.438 450 A N 0.032 122.870 122.820 0.030 0.000 1.821 450 A HA -0.180 4.134 4.320 -0.010 0.000 0.215 450 A C 2.262 179.850 177.584 0.008 0.000 1.214 450 A CA 1.643 53.691 52.037 0.018 0.000 0.608 450 A CB -0.593 18.422 19.000 0.025 0.000 0.862 450 A HN 0.446 nan 8.150 nan 0.000 0.448 451 R N -0.594 119.912 120.500 0.010 0.000 2.140 451 R HA -0.168 4.166 4.340 -0.010 0.000 0.250 451 R C 2.171 178.465 176.300 -0.010 0.000 1.150 451 R CA 2.032 58.131 56.100 -0.002 0.000 0.966 451 R CB -1.566 28.733 30.300 -0.002 0.000 0.869 451 R HN 0.571 nan 8.270 nan 0.000 0.445 452 T N 1.969 116.518 114.554 -0.009 0.000 2.668 452 T HA -0.082 4.262 4.350 -0.010 0.000 0.262 452 T C 1.818 176.511 174.700 -0.012 0.000 1.045 452 T CA 0.889 62.980 62.100 -0.015 0.000 1.152 452 T CB -0.305 68.553 68.868 -0.018 0.000 0.864 452 T HN 0.038 nan 8.240 nan 0.000 0.419 453 L N 1.062 122.281 121.223 -0.006 0.000 2.261 453 L HA 0.034 4.368 4.340 -0.010 0.000 0.216 453 L C 2.282 179.148 176.870 -0.007 0.000 1.114 453 L CA 1.190 56.027 54.840 -0.005 0.000 0.777 453 L CB -1.047 41.012 42.059 -0.000 0.000 0.910 453 L HN 0.244 nan 8.230 nan 0.000 0.440 454 A N -0.626 122.189 122.820 -0.008 0.000 1.832 454 A HA -0.167 4.147 4.320 -0.010 0.000 0.214 454 A C 2.180 179.757 177.584 -0.011 0.000 1.242 454 A CA 1.337 53.368 52.037 -0.010 0.000 0.603 454 A CB -0.525 18.470 19.000 -0.010 0.000 0.902 454 A HN 0.349 nan 8.150 nan 0.000 0.455 455 K N -0.343 120.048 120.400 -0.015 0.000 2.259 455 K HA -0.319 3.996 4.320 -0.010 0.000 0.206 455 K C 2.257 178.849 176.600 -0.013 0.000 1.044 455 K CA 1.964 58.240 56.287 -0.018 0.000 0.931 455 K CB -0.213 32.271 32.500 -0.027 0.000 0.726 455 K HN 0.702 nan 8.250 nan 0.000 0.467 456 Q N 0.957 120.750 119.800 -0.011 0.000 2.084 456 Q HA -0.193 4.141 4.340 -0.010 0.000 0.202 456 Q C 1.689 177.686 176.000 -0.006 0.000 0.978 456 Q CA 1.557 57.355 55.803 -0.008 0.000 0.844 456 Q CB 0.198 28.932 28.738 -0.007 0.000 0.898 456 Q HN 0.375 nan 8.270 nan 0.000 0.426 457 E N -0.246 119.950 120.200 -0.006 0.000 2.021 457 E HA -0.102 4.243 4.350 -0.010 0.000 0.189 457 E C 2.040 178.636 176.600 -0.006 0.000 0.980 457 E CA 0.575 56.972 56.400 -0.005 0.000 0.803 457 E CB -0.212 29.484 29.700 -0.006 0.000 0.766 457 E HN 0.450 nan 8.360 nan 0.000 0.449 458 A N 2.271 125.086 122.820 -0.008 0.000 1.985 458 A HA -0.268 4.046 4.320 -0.010 0.000 0.223 458 A C 1.583 179.162 177.584 -0.008 0.000 1.189 458 A CA 2.046 54.077 52.037 -0.009 0.000 0.658 458 A CB -0.996 17.996 19.000 -0.012 0.000 0.820 458 A HN 0.456 nan 8.150 nan 0.000 0.464 459 E N -0.544 119.652 120.200 -0.007 0.000 2.346 459 E HA 0.347 4.692 4.350 -0.010 0.000 0.317 459 E C -0.010 176.588 176.600 -0.003 0.000 1.404 459 E CA -0.269 56.128 56.400 -0.005 0.000 1.534 459 E CB -0.033 29.664 29.700 -0.004 0.000 1.309 459 E HN 0.463 nan 8.360 nan 0.000 0.499 460 Q N 0.000 119.798 119.800 -0.003 0.000 2.315 460 Q HA 0.000 4.334 4.340 -0.010 0.000 0.214 460 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 460 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 460 Q HN 0.000 nan 8.270 nan 0.000 0.481