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 3ejz_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 REGPTVQIGG NIGRMVLDIF DATA SEQUENCE RLKGDEARHT LLATGAAAGL AAAFNAPLAG ILFIIEVMRP 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 0.000 176.299 176.300 -0.002 0.000 0.893 17 R CA 0.000 56.100 56.100 -0.001 0.000 0.921 17 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 18 R N 1.816 122.315 120.500 -0.003 0.000 2.198 18 R HA -0.105 4.232 4.340 -0.005 0.000 0.258 18 R C 1.822 178.120 176.300 -0.004 0.000 1.173 18 R CA 2.317 58.415 56.100 -0.004 0.000 0.991 18 R CB -0.254 30.044 30.300 -0.003 0.000 0.879 18 R HN 0.338 nan 8.270 nan 0.000 0.460 19 R N -0.059 120.440 120.500 -0.003 0.000 2.189 19 R HA -0.074 4.262 4.340 -0.005 0.000 0.218 19 R C 2.357 178.656 176.300 -0.002 0.000 1.074 19 R CA 1.249 57.348 56.100 -0.002 0.000 0.991 19 R CB -0.008 30.292 30.300 -0.001 0.000 0.883 19 R HN 0.430 nan 8.270 nan 0.000 0.457 20 Q N 0.243 120.042 119.800 -0.003 0.000 2.137 20 Q HA -0.128 4.209 4.340 -0.005 0.000 0.198 20 Q C 1.947 177.943 176.000 -0.006 0.000 0.960 20 Q CA 0.778 56.579 55.803 -0.003 0.000 0.847 20 Q CB 0.121 28.858 28.738 -0.001 0.000 0.915 20 Q HN 0.212 nan 8.270 nan 0.000 0.448 21 L N 1.315 122.533 121.223 -0.008 0.000 1.971 21 L HA -0.227 4.110 4.340 -0.005 0.000 0.215 21 L C 2.124 178.988 176.870 -0.011 0.000 1.072 21 L CA 1.814 56.647 54.840 -0.012 0.000 0.758 21 L CB -0.616 41.435 42.059 -0.013 0.000 0.889 21 L HN 0.294 nan 8.230 nan 0.000 0.433 22 I N -0.888 119.678 120.570 -0.008 0.000 2.502 22 I HA -0.303 3.864 4.170 -0.005 0.000 0.258 22 I C 2.434 178.548 176.117 -0.005 0.000 1.172 22 I CA 1.227 62.523 61.300 -0.007 0.000 1.430 22 I CB -0.410 37.587 38.000 -0.005 0.000 1.086 22 I HN 0.311 nan 8.210 nan 0.000 0.440 23 R N 0.591 121.088 120.500 -0.004 0.000 2.223 23 R HA 0.012 4.349 4.340 -0.005 0.000 0.198 23 R C 2.044 178.343 176.300 -0.003 0.000 0.984 23 R CA 0.935 57.033 56.100 -0.002 0.000 1.018 23 R CB -0.051 30.249 30.300 -0.000 0.000 0.945 23 R HN 0.336 nan 8.270 nan 0.000 0.479 24 Q N -0.207 119.589 119.800 -0.006 0.000 2.061 24 Q HA 0.023 4.360 4.340 -0.005 0.000 0.195 24 Q C 1.939 177.932 176.000 -0.011 0.000 0.967 24 Q CA 1.260 57.057 55.803 -0.009 0.000 0.829 24 Q CB -0.024 28.704 28.738 -0.016 0.000 0.900 24 Q HN 0.279 nan 8.270 nan 0.000 0.450 25 L N 0.692 121.906 121.223 -0.014 0.000 2.021 25 L HA -0.260 4.077 4.340 -0.005 0.000 0.215 25 L C 2.206 179.071 176.870 -0.009 0.000 1.074 25 L CA 1.235 56.066 54.840 -0.015 0.000 0.760 25 L CB -0.424 41.627 42.059 -0.014 0.000 0.889 25 L HN 0.294 nan 8.230 nan 0.000 0.433 26 L N -0.808 120.411 121.223 -0.006 0.000 2.551 26 L HA -0.105 4.232 4.340 -0.005 0.000 0.228 26 L C 1.850 178.719 176.870 -0.001 0.000 1.153 26 L CA 0.399 55.237 54.840 -0.004 0.000 0.851 26 L CB -0.192 41.865 42.059 -0.003 0.000 0.959 26 L HN 0.239 nan 8.230 nan 0.000 0.451 27 E N -0.399 119.801 120.200 -0.000 0.000 2.498 27 E HA 0.100 4.446 4.350 -0.005 0.000 0.203 27 E C 0.488 177.093 176.600 0.008 0.000 1.013 27 E CA -0.087 56.316 56.400 0.005 0.000 0.927 27 E CB 0.361 30.065 29.700 0.008 0.000 1.012 27 E HN 0.307 nan 8.360 nan 0.000 0.482 28 R N 1.865 122.366 120.500 0.003 0.000 2.643 28 R HA -0.035 4.302 4.340 -0.005 0.000 0.270 28 R C -0.290 176.016 176.300 0.010 0.000 1.061 28 R CA 0.215 56.318 56.100 0.005 0.000 1.107 28 R CB 0.254 30.550 30.300 -0.006 0.000 0.999 28 R HN -0.165 nan 8.270 nan 0.000 0.460 29 D N 2.040 122.452 120.400 0.020 0.000 2.812 29 D HA -0.165 4.472 4.640 -0.005 0.000 0.237 29 D C -1.493 174.818 176.300 0.018 0.000 1.162 29 D CA 1.229 55.242 54.000 0.021 0.000 0.740 29 D CB -0.408 40.398 40.800 0.009 0.000 1.000 29 D HN 0.472 nan 8.370 nan 0.000 0.416 30 K N 1.124 121.540 120.400 0.026 0.000 2.579 30 K HA 0.453 4.769 4.320 -0.005 0.000 0.250 30 K C -0.794 175.824 176.600 0.030 0.000 0.952 30 K CA -0.725 55.575 56.287 0.022 0.000 0.857 30 K CB 1.756 34.268 32.500 0.019 0.000 1.123 30 K HN 0.045 nan 8.250 nan 0.000 0.433 31 T N 3.086 117.656 114.554 0.027 0.000 2.815 31 T HA 0.273 4.620 4.350 -0.005 0.000 0.289 31 T C -2.549 172.167 174.700 0.027 0.000 1.000 31 T CA -1.834 60.284 62.100 0.031 0.000 0.958 31 T CB 1.175 70.063 68.868 0.033 0.000 0.944 31 T HN 0.222 nan 8.240 nan 0.000 0.442 32 P HA 0.004 nan 4.420 nan 0.000 0.255 32 P C 1.166 178.482 177.300 0.027 0.000 1.161 32 P CA -0.064 63.050 63.100 0.022 0.000 0.768 32 P CB 0.313 32.026 31.700 0.021 0.000 0.746 33 L N 3.967 125.205 121.223 0.025 0.000 2.151 33 L HA -0.346 3.990 4.340 -0.005 0.000 0.215 33 L C 1.964 178.865 176.870 0.052 0.000 1.084 33 L CA 2.197 57.058 54.840 0.035 0.000 0.764 33 L CB -0.431 41.639 42.059 0.019 0.000 0.891 33 L HN 0.427 nan 8.230 nan 0.000 0.435 34 A N 0.164 123.005 122.820 0.035 0.000 1.858 34 A HA -0.239 4.077 4.320 -0.005 0.000 0.216 34 A C 2.141 179.769 177.584 0.072 0.000 1.190 34 A CA 2.094 54.158 52.037 0.044 0.000 0.617 34 A CB -0.830 18.187 19.000 0.027 0.000 0.827 34 A HN 0.503 nan 8.150 nan 0.000 0.443 35 I N -0.053 120.544 120.570 0.045 0.000 2.118 35 I HA -0.328 3.839 4.170 -0.005 0.000 0.241 35 I C 2.483 178.621 176.117 0.035 0.000 1.070 35 I CA 1.576 62.894 61.300 0.030 0.000 1.327 35 I CB -0.445 37.568 38.000 0.020 0.000 1.034 35 I HN 0.359 nan 8.210 nan 0.000 0.405 36 L N -0.288 120.965 121.223 0.050 0.000 1.978 36 L HA -0.312 4.025 4.340 -0.005 0.000 0.218 36 L C 2.644 179.544 176.870 0.051 0.000 1.075 36 L CA 1.825 56.694 54.840 0.048 0.000 0.767 36 L CB -0.995 41.099 42.059 0.058 0.000 0.890 36 L HN 0.226 nan 8.230 nan 0.000 0.434 37 F N -0.023 119.901 119.950 -0.044 0.000 2.161 37 F HA -0.277 4.247 4.527 -0.005 0.000 0.300 37 F C 2.559 178.299 175.800 -0.101 0.000 1.089 37 F CA 1.513 59.478 58.000 -0.059 0.000 1.282 37 F CB -0.035 38.934 39.000 -0.052 0.000 1.010 37 F HN -0.006 nan 8.300 nan 0.000 0.485 38 M N 0.080 119.676 119.600 -0.006 0.000 2.200 38 M HA -0.057 4.419 4.480 -0.005 0.000 0.265 38 M C 2.587 178.763 176.300 -0.207 0.000 1.066 38 M CA 1.433 56.634 55.300 -0.164 0.000 1.127 38 M CB -1.822 30.703 32.600 -0.124 0.000 1.379 38 M HN 0.302 nan 8.290 nan 0.000 0.420 39 A N 0.525 123.268 122.820 -0.129 0.000 1.908 39 A HA -0.104 4.213 4.320 -0.005 0.000 0.218 39 A C 2.445 179.940 177.584 -0.148 0.000 1.181 39 A CA 2.383 54.354 52.037 -0.109 0.000 0.627 39 A CB -1.028 17.942 19.000 -0.051 0.000 0.818 39 A HN 0.475 nan 8.150 nan 0.000 0.445 40 A N -0.243 122.459 122.820 -0.197 0.000 1.884 40 A HA -0.130 4.186 4.320 -0.005 0.000 0.219 40 A C 2.472 179.896 177.584 -0.266 0.000 1.197 40 A CA 2.733 54.629 52.037 -0.236 0.000 0.637 40 A CB -1.418 17.383 19.000 -0.333 0.000 0.827 40 A HN 1.317 nan 8.150 nan 0.000 0.450 41 V N -0.694 118.998 119.914 -0.371 0.000 2.295 41 V HA -0.190 3.927 4.120 -0.005 0.000 0.246 41 V C 2.186 178.158 176.094 -0.203 0.000 1.049 41 V CA 2.566 64.684 62.300 -0.302 0.000 1.024 41 V CB -1.013 30.592 31.823 -0.364 0.000 0.648 41 V HN 0.284 nan 8.190 nan 0.000 0.447 42 V N 1.801 121.596 119.914 -0.198 0.000 2.250 42 V HA -0.217 3.899 4.120 -0.005 0.000 0.250 42 V C 2.962 178.989 176.094 -0.113 0.000 1.060 42 V CA 2.612 64.823 62.300 -0.148 0.000 1.030 42 V CB -1.887 29.858 31.823 -0.131 0.000 0.643 42 V HN 0.699 nan 8.190 nan 0.000 0.445 43 G N -0.437 108.300 108.800 -0.104 0.000 2.459 43 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.217 43 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.217 43 G C 1.677 176.540 174.900 -0.061 0.000 1.183 43 G CA 1.709 46.765 45.100 -0.073 0.000 0.776 43 G HN 0.491 nan 8.290 nan 0.000 0.552 44 T N 1.578 116.088 114.554 -0.074 0.000 2.684 44 T HA -0.103 4.244 4.350 -0.005 0.000 0.267 44 T C 2.428 177.099 174.700 -0.047 0.000 1.036 44 T CA 1.247 63.317 62.100 -0.050 0.000 1.148 44 T CB -0.280 68.549 68.868 -0.065 0.000 0.863 44 T HN 0.174 nan 8.240 nan 0.000 0.436 45 L N 0.544 121.724 121.223 -0.071 0.000 1.970 45 L HA -0.103 4.233 4.340 -0.005 0.000 0.212 45 L C 2.763 179.596 176.870 -0.061 0.000 1.071 45 L CA 1.083 55.882 54.840 -0.069 0.000 0.751 45 L CB -0.932 41.075 42.059 -0.087 0.000 0.889 45 L HN 0.108 nan 8.230 nan 0.000 0.432 46 V N 0.408 120.283 119.914 -0.065 0.000 2.380 46 V HA -0.273 3.844 4.120 -0.005 0.000 0.251 46 V C 2.574 178.644 176.094 -0.039 0.000 1.063 46 V CA 2.064 64.328 62.300 -0.060 0.000 1.055 46 V CB -1.338 30.444 31.823 -0.070 0.000 0.657 46 V HN 0.619 nan 8.190 nan 0.000 0.455 47 G N 0.014 108.799 108.800 -0.025 0.000 2.552 47 G HA2 -0.248 3.708 3.960 -0.005 0.000 0.216 47 G HA3 -0.248 3.708 3.960 -0.005 0.000 0.216 47 G C 1.503 176.395 174.900 -0.013 0.000 1.240 47 G CA 1.267 46.373 45.100 0.009 0.000 0.796 47 G HN 0.470 nan 8.290 nan 0.000 0.568 48 L N 0.962 122.159 121.223 -0.044 0.000 2.021 48 L HA -0.188 4.149 4.340 -0.005 0.000 0.215 48 L C 3.456 180.282 176.870 -0.074 0.000 1.074 48 L CA 1.348 56.121 54.840 -0.111 0.000 0.760 48 L CB -0.774 41.234 42.059 -0.085 0.000 0.889 48 L HN 0.330 nan 8.230 nan 0.000 0.433 49 A N 0.337 123.138 122.820 -0.030 0.000 1.859 49 A HA -0.261 4.055 4.320 -0.005 0.000 0.217 49 A C 2.583 180.239 177.584 0.121 0.000 1.198 49 A CA 2.331 54.390 52.037 0.038 0.000 0.629 49 A CB -0.995 18.008 19.000 0.004 0.000 0.830 49 A HN 0.430 nan 8.150 nan 0.000 0.446 50 A N -0.915 121.933 122.820 0.046 0.000 1.908 50 A HA -0.030 4.287 4.320 -0.005 0.000 0.218 50 A C 2.266 179.919 177.584 0.116 0.000 1.181 50 A CA 1.984 54.057 52.037 0.060 0.000 0.627 50 A CB -0.982 18.024 19.000 0.009 0.000 0.818 50 A HN 0.453 nan 8.150 nan 0.000 0.445 51 V N -0.291 119.643 119.914 0.032 0.000 2.307 51 V HA -0.219 3.898 4.120 -0.005 0.000 0.245 51 V C 3.064 179.125 176.094 -0.055 0.000 1.045 51 V CA 1.840 64.109 62.300 -0.051 0.000 1.024 51 V CB -1.248 30.391 31.823 -0.306 0.000 0.651 51 V HN 0.630 nan 8.190 nan 0.000 0.449 52 A N -0.254 122.549 122.820 -0.028 0.000 1.883 52 A HA -0.292 4.025 4.320 -0.005 0.000 0.217 52 A C 2.136 179.772 177.584 0.087 0.000 1.186 52 A CA 2.263 54.333 52.037 0.055 0.000 0.624 52 A CB -0.848 18.245 19.000 0.155 0.000 0.822 52 A HN 0.541 nan 8.150 nan 0.000 0.444 53 F N 0.870 120.791 119.950 -0.048 0.000 2.161 53 F HA -0.196 4.327 4.527 -0.006 0.000 0.300 53 F C 1.883 177.548 175.800 -0.225 0.000 1.089 53 F CA 2.071 59.851 58.000 -0.366 0.000 1.282 53 F CB -0.123 38.665 39.000 -0.352 0.000 1.010 53 F HN 0.306 nan 8.300 nan 0.000 0.485 54 D N 0.197 120.586 120.400 -0.019 0.000 2.097 54 D HA -0.140 4.496 4.640 -0.005 0.000 0.197 54 D C 2.105 178.345 176.300 -0.100 0.000 0.984 54 D CA 1.070 55.045 54.000 -0.041 0.000 0.826 54 D CB -0.027 40.827 40.800 0.089 0.000 0.973 54 D HN 0.139 nan 8.370 nan 0.000 0.460 55 K N 0.333 120.691 120.400 -0.069 0.000 2.063 55 K HA -0.079 4.238 4.320 -0.005 0.000 0.208 55 K C 2.164 178.736 176.600 -0.047 0.000 1.048 55 K CA 1.099 57.368 56.287 -0.030 0.000 0.928 55 K CB -0.948 31.541 32.500 -0.018 0.000 0.713 55 K HN 0.222 nan 8.250 nan 0.000 0.442 56 G N 1.675 110.374 108.800 -0.168 0.000 2.545 56 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.217 56 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.217 56 G C 1.740 176.530 174.900 -0.183 0.000 1.218 56 G CA 1.580 46.545 45.100 -0.225 0.000 0.787 56 G HN 0.134 nan 8.290 nan 0.000 0.571 57 V N 1.879 121.570 119.914 -0.372 0.000 2.324 57 V HA -0.199 3.917 4.120 -0.005 0.000 0.250 57 V C 3.320 179.365 176.094 -0.082 0.000 1.060 57 V CA 2.238 64.374 62.300 -0.273 0.000 1.042 57 V CB -1.278 30.328 31.823 -0.360 0.000 0.650 57 V HN 0.568 nan 8.190 nan 0.000 0.450 58 A N -0.520 122.277 122.820 -0.038 0.000 1.837 58 A HA -0.329 3.987 4.320 -0.005 0.000 0.216 58 A C 1.936 179.563 177.584 0.072 0.000 1.210 58 A CA 2.289 54.340 52.037 0.024 0.000 0.632 58 A CB -1.356 17.669 19.000 0.042 0.000 0.843 58 A HN 0.672 nan 8.150 nan 0.000 0.448 59 W N 0.347 121.605 121.300 -0.070 0.000 2.257 59 W HA -0.311 4.346 4.660 -0.005 0.000 0.325 59 W C 1.976 178.463 176.519 -0.053 0.000 1.296 59 W CA 2.613 59.926 57.345 -0.052 0.000 1.297 59 W CB -0.378 29.049 29.460 -0.054 0.000 1.131 59 W HN 0.335 nan 8.180 nan 0.000 0.492 60 L N -0.631 120.738 121.223 0.244 0.000 2.044 60 L HA -0.230 4.107 4.340 -0.005 0.000 0.205 60 L C 2.638 179.486 176.870 -0.036 0.000 1.075 60 L CA 1.616 56.520 54.840 0.108 0.000 0.747 60 L CB -1.162 40.967 42.059 0.117 0.000 0.903 60 L HN 0.016 nan 8.230 nan 0.000 0.435 61 Q N -0.228 119.558 119.800 -0.023 0.000 2.197 61 Q HA -0.251 4.086 4.340 -0.005 0.000 0.207 61 Q C 2.002 177.965 176.000 -0.061 0.000 0.984 61 Q CA 1.772 57.558 55.803 -0.029 0.000 0.869 61 Q CB -0.226 28.505 28.738 -0.011 0.000 0.906 61 Q HN 0.509 nan 8.270 nan 0.000 0.426 62 N N -0.282 118.350 118.700 -0.113 0.000 2.083 62 N HA -0.191 4.546 4.740 -0.005 0.000 0.190 62 N C 1.573 176.951 175.510 -0.221 0.000 1.047 62 N CA 0.983 53.934 53.050 -0.165 0.000 0.845 62 N CB 0.122 38.476 38.487 -0.221 0.000 1.025 62 N HN 0.162 nan 8.380 nan 0.000 0.428 63 Q N 1.100 120.672 119.800 -0.381 0.000 2.118 63 Q HA -0.194 4.143 4.340 -0.005 0.000 0.211 63 Q C 2.179 178.081 176.000 -0.163 0.000 0.998 63 Q CA 1.481 57.073 55.803 -0.352 0.000 0.872 63 Q CB -0.758 27.696 28.738 -0.473 0.000 0.925 63 Q HN 0.513 nan 8.270 nan 0.000 0.414 64 R N -0.228 120.203 120.500 -0.115 0.000 2.096 64 R HA -0.142 4.195 4.340 -0.005 0.000 0.240 64 R C 2.338 178.627 176.300 -0.018 0.000 1.139 64 R CA 1.633 57.705 56.100 -0.047 0.000 0.952 64 R CB -0.442 29.844 30.300 -0.024 0.000 0.854 64 R HN 0.212 nan 8.270 nan 0.000 0.436 65 M N 0.189 119.775 119.600 -0.024 0.000 2.108 65 M HA -0.077 4.400 4.480 -0.005 0.000 0.261 65 M C 1.823 178.129 176.300 0.010 0.000 1.066 65 M CA 1.910 57.214 55.300 0.007 0.000 1.107 65 M CB -0.438 32.154 32.600 -0.012 0.000 1.356 65 M HN 0.201 nan 8.290 nan 0.000 0.406 66 G N -1.769 107.018 108.800 -0.023 0.000 3.088 66 G HA2 0.328 4.285 3.960 -0.005 0.000 0.212 66 G HA3 0.328 4.285 3.960 -0.005 0.000 0.212 66 G C 1.175 176.114 174.900 0.065 0.000 1.173 66 G CA 0.528 45.626 45.100 -0.002 0.000 0.779 66 G HN 0.606 nan 8.290 nan 0.000 0.540 67 A N 0.150 122.998 122.820 0.047 0.000 2.044 67 A HA 0.357 4.674 4.320 -0.005 0.000 0.213 67 A C 2.022 179.646 177.584 0.067 0.000 1.169 67 A CA 0.097 52.176 52.037 0.071 0.000 0.724 67 A CB -0.057 18.943 19.000 0.000 0.000 0.840 67 A HN 0.295 nan 8.150 nan 0.000 0.463 68 L N -0.207 121.044 121.223 0.046 0.000 2.551 68 L HA -0.039 4.297 4.340 -0.005 0.000 0.228 68 L C 2.056 178.963 176.870 0.061 0.000 1.153 68 L CA 0.248 55.110 54.840 0.038 0.000 0.851 68 L CB -0.214 41.897 42.059 0.087 0.000 0.959 68 L HN 0.235 nan 8.230 nan 0.000 0.451 69 V N -0.979 118.969 119.914 0.057 0.000 2.331 69 V HA -0.211 3.906 4.120 -0.005 0.000 0.242 69 V C 2.420 178.512 176.094 -0.004 0.000 1.034 69 V CA 1.182 63.491 62.300 0.014 0.000 1.027 69 V CB -0.509 31.292 31.823 -0.036 0.000 0.667 69 V HN 0.436 nan 8.190 nan 0.000 0.457 70 H N 0.630 119.695 119.070 -0.008 0.000 2.466 70 H HA -0.126 4.427 4.556 -0.005 0.000 0.297 70 H C 1.541 176.863 175.328 -0.009 0.000 1.113 70 H CA 1.908 57.950 56.048 -0.010 0.000 1.273 70 H CB -0.038 29.714 29.762 -0.017 0.000 1.371 70 H HN 0.591 nan 8.280 nan 0.000 0.528 71 T N -2.761 111.851 114.554 0.096 0.000 3.438 71 T HA 0.594 4.940 4.350 -0.005 0.000 0.244 71 T C 0.934 175.644 174.700 0.018 0.000 1.269 71 T CA -0.020 62.104 62.100 0.040 0.000 1.371 71 T CB 0.509 69.381 68.868 0.006 0.000 1.002 71 T HN 0.231 nan 8.240 nan 0.000 0.637 72 A N 1.331 124.171 122.820 0.033 0.000 2.218 72 A HA 0.187 4.504 4.320 -0.005 0.000 0.209 72 A C 1.828 179.452 177.584 0.067 0.000 1.168 72 A CA 0.617 52.686 52.037 0.053 0.000 0.804 72 A CB -0.084 18.945 19.000 0.049 0.000 0.834 72 A HN 0.730 nan 8.150 nan 0.000 0.482 73 D N -0.666 119.766 120.400 0.053 0.000 2.490 73 D HA -0.051 4.585 4.640 -0.005 0.000 0.244 73 D C 0.699 177.047 176.300 0.079 0.000 0.979 73 D CA 0.199 54.237 54.000 0.064 0.000 0.924 73 D CB -0.966 39.861 40.800 0.045 0.000 1.075 73 D HN 0.363 nan 8.370 nan 0.000 0.488 74 N N -0.011 118.722 118.700 0.055 0.000 2.466 74 N HA -0.006 4.731 4.740 -0.005 0.000 0.263 74 N C 0.355 175.905 175.510 0.067 0.000 1.178 74 N CA -0.327 52.759 53.050 0.059 0.000 0.983 74 N CB 0.090 38.593 38.487 0.028 0.000 1.331 74 N HN 0.041 nan 8.380 nan 0.000 0.500 75 Y N 5.604 125.902 120.300 -0.002 0.000 2.114 75 Y HA -0.112 4.435 4.550 -0.005 0.000 0.282 75 Y C -1.036 174.839 175.900 -0.042 0.000 1.165 75 Y CA 1.742 59.836 58.100 -0.010 0.000 1.148 75 Y CB -0.554 37.921 38.460 0.024 0.000 0.972 75 Y HN 0.595 nan 8.280 nan 0.000 0.504 76 P HA -0.187 nan 4.420 nan 0.000 0.217 76 P C 1.632 178.897 177.300 -0.057 0.000 1.150 76 P CA 1.507 64.638 63.100 0.052 0.000 0.832 76 P CB -0.147 31.599 31.700 0.077 0.000 0.787 77 L N -0.421 120.773 121.223 -0.048 0.000 2.217 77 L HA -0.041 4.295 4.340 -0.005 0.000 0.211 77 L C 1.812 178.612 176.870 -0.116 0.000 1.107 77 L CA 1.468 56.270 54.840 -0.064 0.000 0.783 77 L CB -1.150 40.891 42.059 -0.031 0.000 0.919 77 L HN -0.096 nan 8.230 nan 0.000 0.442 78 L N -1.297 119.810 121.223 -0.192 0.000 2.127 78 L HA -0.049 4.287 4.340 -0.005 0.000 0.203 78 L C 2.197 178.821 176.870 -0.410 0.000 1.080 78 L CA 1.669 56.337 54.840 -0.287 0.000 0.768 78 L CB -1.569 40.291 42.059 -0.332 0.000 0.924 78 L HN 0.310 nan 8.230 nan 0.000 0.444 79 L N 0.521 121.446 121.223 -0.497 0.000 2.263 79 L HA -0.203 4.133 4.340 -0.005 0.000 0.216 79 L C 2.402 179.169 176.870 -0.171 0.000 1.111 79 L CA 1.555 56.154 54.840 -0.402 0.000 0.773 79 L CB -0.946 40.915 42.059 -0.329 0.000 0.906 79 L HN 0.395 nan 8.230 nan 0.000 0.439 80 T N -0.725 113.745 114.554 -0.140 0.000 2.814 80 T HA -0.089 4.258 4.350 -0.005 0.000 0.254 80 T C 1.768 176.471 174.700 0.005 0.000 1.037 80 T CA 1.345 63.411 62.100 -0.057 0.000 1.143 80 T CB -0.016 68.811 68.868 -0.067 0.000 0.866 80 T HN 0.327 nan 8.240 nan 0.000 0.431 81 V N 0.598 120.486 119.914 -0.043 0.000 3.380 81 V HA 0.300 4.417 4.120 -0.005 0.000 0.268 81 V C 2.223 178.307 176.094 -0.017 0.000 1.168 81 V CA 1.130 63.420 62.300 -0.017 0.000 1.156 81 V CB -1.152 30.649 31.823 -0.035 0.000 0.785 81 V HN 0.392 nan 8.190 nan 0.000 0.487 82 A N 0.365 123.155 122.820 -0.050 0.000 1.874 82 A HA 0.006 4.323 4.320 -0.005 0.000 0.214 82 A C 1.984 179.592 177.584 0.040 0.000 1.189 82 A CA 1.595 53.612 52.037 -0.033 0.000 0.615 82 A CB -0.841 18.089 19.000 -0.117 0.000 0.830 82 A HN 0.648 nan 8.150 nan 0.000 0.443 83 F N 0.816 120.730 119.950 -0.059 0.000 2.134 83 F HA -0.089 4.434 4.527 -0.006 0.000 0.299 83 F C 1.870 177.665 175.800 -0.008 0.000 1.097 83 F CA 1.542 59.529 58.000 -0.022 0.000 1.264 83 F CB -0.184 38.800 39.000 -0.027 0.000 1.001 83 F HN 0.109 nan 8.300 nan 0.000 0.479 84 L N -1.309 120.109 121.223 0.324 0.000 2.156 84 L HA -0.213 4.123 4.340 -0.005 0.000 0.208 84 L C 2.604 179.514 176.870 0.067 0.000 1.095 84 L CA 0.878 55.850 54.840 0.220 0.000 0.770 84 L CB -1.067 41.089 42.059 0.161 0.000 0.914 84 L HN 0.261 nan 8.230 nan 0.000 0.439 85 C N -0.669 118.649 119.300 0.031 0.000 2.446 85 C HA -0.128 4.329 4.460 -0.005 0.000 0.277 85 C C 3.173 178.154 174.990 -0.015 0.000 1.275 85 C CA 1.115 60.136 59.018 0.004 0.000 1.727 85 C CB -0.414 27.323 27.740 -0.005 0.000 2.010 85 C HN 0.488 nan 8.230 nan 0.000 0.486 86 S N 0.597 116.264 115.700 -0.055 0.000 2.357 86 S HA -0.060 4.407 4.470 -0.005 0.000 0.221 86 S C 2.177 176.719 174.600 -0.097 0.000 1.031 86 S CA 1.214 59.366 58.200 -0.081 0.000 0.982 86 S CB -0.470 62.651 63.200 -0.132 0.000 0.853 86 S HN 0.697 nan 8.310 nan 0.000 0.458 87 A N 1.311 124.014 122.820 -0.195 0.000 1.865 87 A HA -0.097 4.220 4.320 -0.005 0.000 0.217 87 A C 2.344 179.933 177.584 0.008 0.000 1.191 87 A CA 1.812 53.760 52.037 -0.149 0.000 0.623 87 A CB -1.081 17.836 19.000 -0.138 0.000 0.826 87 A HN 0.338 nan 8.150 nan 0.000 0.444 88 V N -0.106 119.830 119.914 0.036 0.000 2.295 88 V HA -0.253 3.864 4.120 -0.005 0.000 0.246 88 V C 2.575 178.737 176.094 0.113 0.000 1.049 88 V CA 1.965 64.309 62.300 0.074 0.000 1.024 88 V CB -0.729 31.128 31.823 0.058 0.000 0.648 88 V HN 0.560 nan 8.190 nan 0.000 0.447 89 L N -0.256 121.015 121.223 0.080 0.000 2.046 89 L HA -0.155 4.182 4.340 -0.005 0.000 0.208 89 L C 2.711 179.697 176.870 0.192 0.000 1.077 89 L CA 1.478 56.377 54.840 0.098 0.000 0.747 89 L CB -0.703 41.378 42.059 0.037 0.000 0.896 89 L HN 0.375 nan 8.230 nan 0.000 0.432 90 A N -0.062 122.861 122.820 0.172 0.000 1.865 90 A HA -0.271 4.046 4.320 -0.005 0.000 0.217 90 A C 2.283 180.113 177.584 0.410 0.000 1.191 90 A CA 1.939 54.143 52.037 0.279 0.000 0.623 90 A CB -0.541 18.600 19.000 0.234 0.000 0.826 90 A HN 0.319 nan 8.150 nan 0.000 0.444 91 M N -1.929 117.836 119.600 0.275 0.000 2.073 91 M HA -0.165 4.312 4.480 -0.005 0.000 0.258 91 M C 2.156 178.646 176.300 0.317 0.000 1.070 91 M CA 2.207 57.658 55.300 0.251 0.000 1.103 91 M CB -0.651 32.031 32.600 0.135 0.000 1.321 91 M HN 0.535 nan 8.290 nan 0.000 0.405 92 F N 0.980 121.019 119.950 0.149 0.000 2.176 92 F HA -0.216 4.308 4.527 -0.005 0.000 0.301 92 F C 1.910 177.848 175.800 0.229 0.000 1.071 92 F CA 1.872 59.961 58.000 0.149 0.000 1.289 92 F CB -0.593 38.468 39.000 0.102 0.000 1.028 92 F HN 0.070 nan 8.300 nan 0.000 0.494 93 G N -1.884 107.161 108.800 0.408 0.000 2.490 93 G HA2 -0.164 3.793 3.960 -0.005 0.000 0.211 93 G HA3 -0.164 3.793 3.960 -0.005 0.000 0.211 93 G C 1.310 176.261 174.900 0.084 0.000 1.159 93 G CA 0.456 45.710 45.100 0.257 0.000 0.819 93 G HN 0.429 nan 8.290 nan 0.000 0.539 94 Y N 0.055 120.380 120.300 0.043 0.000 2.128 94 Y HA -0.098 4.449 4.550 -0.006 0.000 0.284 94 Y C 2.379 178.198 175.900 -0.135 0.000 1.154 94 Y CA 1.612 59.659 58.100 -0.089 0.000 1.149 94 Y CB -0.532 37.899 38.460 -0.048 0.000 0.976 94 Y HN 0.226 nan 8.280 nan 0.000 0.505 95 F N 0.033 119.993 119.950 0.016 0.000 2.010 95 F HA -0.290 4.234 4.527 -0.006 0.000 0.296 95 F C 2.168 177.902 175.800 -0.110 0.000 1.146 95 F CA 1.393 59.347 58.000 -0.076 0.000 1.181 95 F CB -0.751 38.202 39.000 -0.079 0.000 0.965 95 F HN -0.090 nan 8.300 nan 0.000 0.480 96 L N 0.183 121.415 121.223 0.016 0.000 2.302 96 L HA -0.252 4.084 4.340 -0.005 0.000 0.218 96 L C 2.192 179.007 176.870 -0.092 0.000 1.100 96 L CA 1.314 56.123 54.840 -0.052 0.000 0.774 96 L CB -1.259 40.722 42.059 -0.129 0.000 0.896 96 L HN 0.234 nan 8.230 nan 0.000 0.439 97 V N -1.140 118.664 119.914 -0.185 0.000 2.492 97 V HA -0.088 4.029 4.120 -0.005 0.000 0.241 97 V C 2.540 178.448 176.094 -0.311 0.000 1.041 97 V CA 0.698 62.868 62.300 -0.217 0.000 1.057 97 V CB -0.221 31.447 31.823 -0.258 0.000 0.711 97 V HN 0.342 nan 8.190 nan 0.000 0.468 98 R N 0.625 120.871 120.500 -0.423 0.000 2.081 98 R HA -0.153 4.184 4.340 -0.005 0.000 0.235 98 R C 2.167 178.188 176.300 -0.466 0.000 1.131 98 R CA 1.378 57.207 56.100 -0.452 0.000 0.960 98 R CB -0.578 29.446 30.300 -0.461 0.000 0.856 98 R HN 0.335 nan 8.270 nan 0.000 0.436 99 K N 0.344 120.329 120.400 -0.691 0.000 1.984 99 K HA -0.105 4.211 4.320 -0.005 0.000 0.209 99 K C 1.584 177.720 176.600 -0.773 0.000 1.046 99 K CA 1.621 57.359 56.287 -0.915 0.000 0.934 99 K CB -0.195 31.376 32.500 -1.549 0.000 0.717 99 K HN 0.196 nan 8.250 nan 0.000 0.438 100 Y N -1.839 118.283 120.300 -0.297 0.000 2.462 100 Y HA 0.501 5.047 4.550 -0.006 0.000 0.253 100 Y C -0.082 175.722 175.900 -0.160 0.000 1.095 100 Y CA -0.040 57.950 58.100 -0.183 0.000 1.283 100 Y CB 0.956 39.331 38.460 -0.141 0.000 1.138 100 Y HN 0.067 nan 8.280 nan 0.000 0.522 101 A N -0.117 122.666 122.820 -0.061 0.000 2.893 101 A HA 0.429 4.746 4.320 -0.005 0.000 0.298 101 A C -2.461 175.040 177.584 -0.139 0.000 1.227 101 A CA -0.879 51.101 52.037 -0.095 0.000 0.845 101 A CB 0.321 19.272 19.000 -0.083 0.000 1.430 101 A HN -0.060 nan 8.150 nan 0.000 0.493 102 P HA -0.211 nan 4.420 nan 0.000 0.216 102 P C 1.157 178.376 177.300 -0.136 0.000 1.150 102 P CA 1.882 64.883 63.100 -0.166 0.000 0.837 102 P CB 0.215 31.841 31.700 -0.122 0.000 0.786 103 E N -0.267 119.867 120.200 -0.109 0.000 2.338 103 E HA -0.020 4.326 4.350 -0.005 0.000 0.197 103 E C 1.657 178.199 176.600 -0.097 0.000 1.007 103 E CA 0.929 57.275 56.400 -0.090 0.000 0.849 103 E CB -0.732 28.917 29.700 -0.085 0.000 0.774 103 E HN 0.151 nan 8.360 nan 0.000 0.506 104 A N 1.603 124.356 122.820 -0.112 0.000 2.251 104 A HA 0.293 4.610 4.320 -0.005 0.000 0.209 104 A C 1.269 178.781 177.584 -0.119 0.000 1.187 104 A CA 0.227 52.202 52.037 -0.104 0.000 0.823 104 A CB -0.270 18.676 19.000 -0.090 0.000 0.846 104 A HN 0.256 nan 8.150 nan 0.000 0.486 105 G N -1.515 107.194 108.800 -0.150 0.000 2.651 105 G HA2 0.522 4.479 3.960 -0.005 0.000 0.260 105 G HA3 0.522 4.479 3.960 -0.005 0.000 0.260 105 G C 0.850 175.666 174.900 -0.140 0.000 1.216 105 G CA 0.125 45.115 45.100 -0.183 0.000 0.913 105 G HN 1.417 nan 8.290 nan 0.000 0.535 106 G N -0.576 108.121 108.800 -0.173 0.000 2.598 106 G HA2 -0.176 3.780 3.960 -0.005 0.000 0.269 106 G HA3 -0.176 3.780 3.960 -0.005 0.000 0.269 106 G C 1.552 176.448 174.900 -0.006 0.000 1.289 106 G CA 1.093 46.066 45.100 -0.213 0.000 0.926 106 G HN 1.790 nan 8.290 nan 0.000 0.567 107 S N -0.563 115.243 115.700 0.177 0.000 2.344 107 S HA 0.206 4.673 4.470 -0.005 0.000 0.217 107 S C 2.573 177.209 174.600 0.060 0.000 1.033 107 S CA 3.361 61.742 58.200 0.301 0.000 1.017 107 S CB -0.742 62.769 63.200 0.519 0.000 0.941 107 S HN 2.902 nan 8.310 nan 0.000 0.430 108 G N 0.168 108.967 108.800 -0.001 0.000 2.213 108 G HA2 -0.194 3.763 3.960 -0.005 0.000 0.226 108 G HA3 -0.194 3.763 3.960 -0.005 0.000 0.226 108 G C 0.878 175.710 174.900 -0.114 0.000 0.992 108 G CA 0.331 45.394 45.100 -0.062 0.000 0.632 108 G HN 0.534 nan 8.290 nan 0.000 0.511 109 I N 1.541 121.984 120.570 -0.212 0.000 2.252 109 I HA -0.077 4.090 4.170 -0.005 0.000 0.245 109 I C 0.101 176.057 176.117 -0.267 0.000 1.102 109 I CA 1.755 62.855 61.300 -0.333 0.000 1.385 109 I CB -1.022 36.531 38.000 -0.745 0.000 1.064 109 I HN 0.161 nan 8.210 nan 0.000 0.414 110 P HA -0.157 nan 4.420 nan 0.000 0.218 110 P C 1.389 178.666 177.300 -0.038 0.000 1.149 110 P CA 1.238 64.304 63.100 -0.057 0.000 0.817 110 P CB 0.078 31.810 31.700 0.054 0.000 0.785 111 E N -0.181 119.990 120.200 -0.048 0.000 2.051 111 E HA -0.145 4.201 4.350 -0.005 0.000 0.192 111 E C 1.950 178.524 176.600 -0.044 0.000 0.991 111 E CA 1.082 57.459 56.400 -0.039 0.000 0.799 111 E CB -0.980 28.692 29.700 -0.048 0.000 0.748 111 E HN 0.060 nan 8.360 nan 0.000 0.449 112 I N 0.742 121.275 120.570 -0.062 0.000 2.394 112 I HA -0.176 3.991 4.170 -0.005 0.000 0.251 112 I C 2.331 178.411 176.117 -0.062 0.000 1.136 112 I CA 1.168 62.435 61.300 -0.056 0.000 1.425 112 I CB -0.902 37.062 38.000 -0.059 0.000 1.079 112 I HN 0.317 nan 8.210 nan 0.000 0.425 113 E N 1.074 121.231 120.200 -0.072 0.000 2.077 113 E HA -0.178 4.169 4.350 -0.005 0.000 0.193 113 E C 2.303 178.878 176.600 -0.042 0.000 0.989 113 E CA 1.324 57.683 56.400 -0.068 0.000 0.800 113 E CB -0.169 29.504 29.700 -0.045 0.000 0.746 113 E HN 0.472 nan 8.360 nan 0.000 0.452 114 G N 0.934 109.721 108.800 -0.021 0.000 2.480 114 G HA2 -0.329 3.628 3.960 -0.005 0.000 0.216 114 G HA3 -0.329 3.628 3.960 -0.005 0.000 0.216 114 G C 1.677 176.573 174.900 -0.007 0.000 1.200 114 G CA 1.230 46.327 45.100 -0.006 0.000 0.782 114 G HN 0.427 nan 8.290 nan 0.000 0.554 115 A N 0.197 123.014 122.820 -0.004 0.000 2.093 115 A HA 0.002 4.319 4.320 -0.005 0.000 0.222 115 A C 2.393 179.986 177.584 0.015 0.000 1.162 115 A CA 1.427 53.477 52.037 0.021 0.000 0.655 115 A CB -0.344 18.671 19.000 0.026 0.000 0.805 115 A HN 0.404 nan 8.150 nan 0.000 0.461 116 L N -0.859 120.324 121.223 -0.066 0.000 2.240 116 L HA -0.053 4.284 4.340 -0.005 0.000 0.211 116 L C 1.861 178.568 176.870 -0.271 0.000 1.106 116 L CA 0.700 55.404 54.840 -0.227 0.000 0.793 116 L CB -0.258 41.659 42.059 -0.237 0.000 0.927 116 L HN 0.345 nan 8.230 nan 0.000 0.446 117 E N -0.579 119.564 120.200 -0.096 0.000 2.489 117 E HA -0.063 4.284 4.350 -0.005 0.000 0.193 117 E C -0.375 176.242 176.600 0.029 0.000 1.057 117 E CA 0.155 56.534 56.400 -0.036 0.000 0.866 117 E CB -0.018 29.683 29.700 0.002 0.000 0.916 117 E HN 0.307 nan 8.360 nan 0.000 0.500 118 D N 1.290 121.730 120.400 0.066 0.000 2.746 118 D HA -0.166 4.471 4.640 -0.005 0.000 0.241 118 D C 0.304 176.638 176.300 0.057 0.000 1.140 118 D CA 0.541 54.600 54.000 0.098 0.000 0.707 118 D CB -0.641 40.239 40.800 0.133 0.000 1.034 118 D HN 0.269 nan 8.370 nan 0.000 0.423 119 Q N -0.716 119.108 119.800 0.040 0.000 2.073 119 Q HA 0.127 4.464 4.340 -0.005 0.000 0.215 119 Q C 0.221 176.235 176.000 0.023 0.000 0.776 119 Q CA 0.124 55.944 55.803 0.027 0.000 1.008 119 Q CB 1.427 30.176 28.738 0.018 0.000 1.196 119 Q HN 0.232 nan 8.270 nan 0.000 0.458 120 R N 0.677 121.193 120.500 0.027 0.000 2.668 120 R HA 0.529 4.866 4.340 -0.005 0.000 0.272 120 R C -2.757 173.560 176.300 0.028 0.000 1.019 120 R CA -1.738 54.373 56.100 0.019 0.000 0.894 120 R CB 1.136 31.439 30.300 0.005 0.000 1.228 120 R HN -0.094 nan 8.270 nan 0.000 0.460 121 P HA 0.272 nan 4.420 nan 0.000 0.277 121 P C -0.407 176.894 177.300 0.002 0.000 1.240 121 P CA -0.593 62.529 63.100 0.038 0.000 0.798 121 P CB 0.749 32.474 31.700 0.042 0.000 0.979 122 V N 3.492 123.421 119.914 0.025 0.000 2.192 122 V HA 0.198 4.315 4.120 -0.005 0.000 0.264 122 V C 0.882 176.856 176.094 -0.200 0.000 1.155 122 V CA -0.416 61.874 62.300 -0.016 0.000 1.005 122 V CB -0.521 31.354 31.823 0.086 0.000 1.201 122 V HN 0.423 nan 8.190 nan 0.000 0.468 123 R N 4.154 124.373 120.500 -0.470 0.000 4.154 123 R HA 0.023 4.359 4.340 -0.005 0.000 0.186 123 R C 1.484 176.950 176.300 -1.390 0.000 1.750 123 R CA -0.194 55.120 56.100 -1.309 0.000 1.431 123 R CB -0.046 29.735 30.300 -0.866 0.000 1.383 123 R HN 0.923 nan 8.270 nan 0.000 0.788 124 W N 1.612 122.316 121.300 -0.994 0.000 2.335 124 W HA -0.252 4.405 4.660 -0.006 0.000 0.311 124 W C 0.971 177.294 176.519 -0.325 0.000 1.213 124 W CA 0.883 57.970 57.345 -0.430 0.000 1.274 124 W CB -1.257 28.144 29.460 -0.099 0.000 1.148 124 W HN 0.491 nan 8.180 nan 0.000 0.498 125 W N 1.678 122.522 121.300 -0.760 0.000 2.321 125 W HA -0.103 4.554 4.660 -0.005 0.000 0.285 125 W C 2.194 178.596 176.519 -0.194 0.000 1.213 125 W CA 1.755 58.735 57.345 -0.608 0.000 1.205 125 W CB -1.312 27.614 29.460 -0.890 0.000 1.134 125 W HN -0.160 nan 8.180 nan 0.000 0.549 126 R N 0.532 120.612 120.500 -0.699 0.000 2.056 126 R HA 0.006 4.343 4.340 -0.005 0.000 0.215 126 R C 2.281 178.467 176.300 -0.190 0.000 1.205 126 R CA 1.338 57.228 56.100 -0.349 0.000 1.020 126 R CB -0.763 29.269 30.300 -0.448 0.000 0.911 126 R HN 0.154 nan 8.270 nan 0.000 0.451 127 V N 2.322 122.088 119.914 -0.246 0.000 2.343 127 V HA -0.245 3.872 4.120 -0.005 0.000 0.247 127 V C 2.503 178.588 176.094 -0.016 0.000 1.051 127 V CA 1.596 63.825 62.300 -0.118 0.000 1.036 127 V CB -0.677 31.062 31.823 -0.141 0.000 0.654 127 V HN 0.282 nan 8.190 nan 0.000 0.451 128 L N 0.570 121.807 121.223 0.024 0.000 1.965 128 L HA -0.185 4.152 4.340 -0.005 0.000 0.226 128 L C 0.549 177.493 176.870 0.124 0.000 1.083 128 L CA 2.585 57.472 54.840 0.078 0.000 0.790 128 L CB -2.182 39.951 42.059 0.123 0.000 0.898 128 L HN 0.363 nan 8.230 nan 0.000 0.439 129 P HA -0.123 nan 4.420 nan 0.000 0.215 129 P C 1.910 179.428 177.300 0.364 0.000 1.153 129 P CA 1.462 64.745 63.100 0.304 0.000 0.853 129 P CB -0.018 31.801 31.700 0.199 0.000 0.788 130 V N 0.678 120.695 119.914 0.171 0.000 2.295 130 V HA -0.217 3.900 4.120 -0.005 0.000 0.246 130 V C 2.818 179.005 176.094 0.156 0.000 1.049 130 V CA 2.208 64.588 62.300 0.134 0.000 1.024 130 V CB -1.150 30.693 31.823 0.033 0.000 0.648 130 V HN 0.076 nan 8.190 nan 0.000 0.447 131 K N -0.064 120.397 120.400 0.101 0.000 2.002 131 K HA -0.157 4.159 4.320 -0.005 0.000 0.209 131 K C 1.915 178.586 176.600 0.118 0.000 1.048 131 K CA 1.669 57.990 56.287 0.056 0.000 0.930 131 K CB -0.745 31.744 32.500 -0.018 0.000 0.714 131 K HN 0.309 nan 8.250 nan 0.000 0.438 132 F N 0.048 119.994 119.950 -0.007 0.000 2.015 132 F HA -0.266 4.258 4.527 -0.005 0.000 0.297 132 F C 1.763 177.579 175.800 0.027 0.000 1.141 132 F CA 2.123 60.107 58.000 -0.026 0.000 1.192 132 F CB -0.519 38.343 39.000 -0.229 0.000 0.957 132 F HN 0.050 nan 8.300 nan 0.000 0.491 133 F N 0.375 120.600 119.950 0.458 0.000 2.234 133 F HA 0.032 4.556 4.527 -0.005 0.000 0.299 133 F C 2.573 178.585 175.800 0.353 0.000 1.087 133 F CA 1.041 59.266 58.000 0.375 0.000 1.340 133 F CB -1.463 37.809 39.000 0.454 0.000 1.031 133 F HN 0.093 nan 8.300 nan 0.000 0.500 134 G N 0.128 109.177 108.800 0.414 0.000 2.480 134 G HA2 -0.190 3.767 3.960 -0.005 0.000 0.216 134 G HA3 -0.190 3.767 3.960 -0.005 0.000 0.216 134 G C 2.072 177.093 174.900 0.202 0.000 1.200 134 G CA 0.904 46.164 45.100 0.266 0.000 0.782 134 G HN 0.475 nan 8.290 nan 0.000 0.554 135 G N 0.512 109.417 108.800 0.175 0.000 2.402 135 G HA2 -0.118 3.839 3.960 -0.005 0.000 0.216 135 G HA3 -0.118 3.839 3.960 -0.005 0.000 0.216 135 G C 1.693 176.673 174.900 0.133 0.000 1.162 135 G CA 0.798 46.014 45.100 0.193 0.000 0.777 135 G HN 0.333 nan 8.290 nan 0.000 0.539 136 L N 1.543 122.795 121.223 0.049 0.000 2.283 136 L HA -0.048 4.288 4.340 -0.005 0.000 0.217 136 L C 2.499 179.300 176.870 -0.114 0.000 1.104 136 L CA 1.830 56.512 54.840 -0.263 0.000 0.772 136 L CB -0.646 41.241 42.059 -0.287 0.000 0.899 136 L HN 0.233 nan 8.230 nan 0.000 0.439 137 G N -3.235 105.590 108.800 0.041 0.000 2.651 137 G HA2 -0.075 3.882 3.960 -0.005 0.000 0.207 137 G HA3 -0.075 3.882 3.960 -0.005 0.000 0.207 137 G C 1.407 176.354 174.900 0.078 0.000 1.131 137 G CA 0.633 45.775 45.100 0.069 0.000 0.816 137 G HN 0.430 nan 8.290 nan 0.000 0.534 138 T N 0.813 115.420 114.554 0.088 0.000 2.821 138 T HA 0.064 4.410 4.350 -0.005 0.000 0.267 138 T C 2.370 177.100 174.700 0.051 0.000 1.046 138 T CA 0.661 62.805 62.100 0.073 0.000 1.139 138 T CB -0.220 68.664 68.868 0.027 0.000 0.871 138 T HN 0.117 nan 8.240 nan 0.000 0.454 139 L N 0.905 122.145 121.223 0.030 0.000 2.095 139 L HA 0.161 4.498 4.340 -0.005 0.000 0.204 139 L C 3.188 180.041 176.870 -0.028 0.000 1.080 139 L CA 1.329 56.171 54.840 0.004 0.000 0.759 139 L CB -1.340 40.714 42.059 -0.008 0.000 0.914 139 L HN 0.445 nan 8.230 nan 0.000 0.439 140 G N 0.280 109.047 108.800 -0.056 0.000 2.440 140 G HA2 -0.238 3.718 3.960 -0.005 0.000 0.218 140 G HA3 -0.238 3.718 3.960 -0.005 0.000 0.218 140 G C 1.508 176.402 174.900 -0.010 0.000 1.154 140 G CA 0.814 45.888 45.100 -0.044 0.000 0.767 140 G HN 0.495 nan 8.290 nan 0.000 0.552 141 G N -0.372 108.432 108.800 0.007 0.000 2.679 141 G HA2 0.344 4.301 3.960 -0.005 0.000 0.212 141 G HA3 0.344 4.301 3.960 -0.005 0.000 0.212 141 G C 1.219 176.126 174.900 0.011 0.000 1.137 141 G CA 0.604 45.710 45.100 0.010 0.000 0.787 141 G HN 1.533 nan 8.290 nan 0.000 0.534 142 G N -0.466 108.344 108.800 0.017 0.000 2.142 142 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.225 142 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.225 142 G C 0.415 175.336 174.900 0.034 0.000 1.015 142 G CA 0.177 45.291 45.100 0.024 0.000 0.716 142 G HN 0.407 nan 8.290 nan 0.000 0.508 143 M N -0.342 119.284 119.600 0.043 0.000 2.207 143 M HA 0.294 4.770 4.480 -0.005 0.000 0.311 143 M C 1.105 177.441 176.300 0.060 0.000 1.127 143 M CA 0.016 55.353 55.300 0.062 0.000 1.181 143 M CB 0.812 33.466 32.600 0.090 0.000 1.409 143 M HN -0.072 nan 8.290 nan 0.000 0.461 144 V N 4.310 124.268 119.914 0.072 0.000 2.153 144 V HA 0.256 4.373 4.120 -0.005 0.000 0.250 144 V C -0.245 175.902 176.094 0.088 0.000 1.334 144 V CA 0.150 62.488 62.300 0.063 0.000 1.249 144 V CB -1.511 30.352 31.823 0.067 0.000 1.371 144 V HN 0.530 nan 8.190 nan 0.000 0.498 145 L N 1.961 123.227 121.223 0.073 0.000 2.469 145 L HA 0.863 5.200 4.340 -0.005 0.000 0.256 145 L C 0.419 177.320 176.870 0.053 0.000 1.006 145 L CA -0.647 54.254 54.840 0.101 0.000 0.832 145 L CB 1.921 44.068 42.059 0.147 0.000 1.421 145 L HN 0.412 nan 8.230 nan 0.000 0.410 146 G N -0.249 108.587 108.800 0.061 0.000 2.521 146 G HA2 0.533 4.490 3.960 -0.005 0.000 0.323 146 G HA3 0.533 4.490 3.960 -0.005 0.000 0.323 146 G C 0.193 175.105 174.900 0.021 0.000 1.211 146 G CA -0.607 44.500 45.100 0.012 0.000 0.979 146 G HN 0.689 nan 8.290 nan 0.000 0.490 147 R N -0.529 119.953 120.500 -0.029 0.000 2.236 147 R HA 0.020 4.356 4.340 -0.005 0.000 0.208 147 R C 2.120 178.278 176.300 -0.236 0.000 1.036 147 R CA 1.116 57.190 56.100 -0.042 0.000 1.001 147 R CB 0.085 30.398 30.300 0.021 0.000 0.896 147 R HN 0.593 nan 8.270 nan 0.000 0.464 148 E N 0.486 120.525 120.200 -0.269 0.000 2.058 148 E HA -0.135 4.212 4.350 -0.005 0.000 0.194 148 E C 2.012 178.473 176.600 -0.233 0.000 0.997 148 E CA 1.387 57.581 56.400 -0.343 0.000 0.801 148 E CB -0.828 28.670 29.700 -0.337 0.000 0.746 148 E HN 0.378 nan 8.360 nan 0.000 0.450 149 G N 2.016 110.761 108.800 -0.092 0.000 2.863 149 G HA2 -0.281 3.675 3.960 -0.005 0.000 0.217 149 G HA3 -0.281 3.675 3.960 -0.005 0.000 0.217 149 G C -0.818 173.981 174.900 -0.169 0.000 1.315 149 G CA 1.473 46.544 45.100 -0.050 0.000 0.796 149 G HN 0.272 nan 8.290 nan 0.000 0.669 150 P HA -0.189 nan 4.420 nan 0.000 0.216 150 P C 2.475 179.506 177.300 -0.449 0.000 1.167 150 P CA 3.063 65.906 63.100 -0.428 0.000 0.914 150 P CB -0.598 30.611 31.700 -0.817 0.000 0.793 151 T N -2.965 111.293 114.554 -0.493 0.000 2.684 151 T HA -0.139 4.208 4.350 -0.005 0.000 0.267 151 T C 1.843 176.394 174.700 -0.249 0.000 1.036 151 T CA 1.718 63.597 62.100 -0.368 0.000 1.148 151 T CB -1.598 67.069 68.868 -0.336 0.000 0.863 151 T HN -0.129 nan 8.240 nan 0.000 0.436 152 V N 1.901 121.672 119.914 -0.239 0.000 2.295 152 V HA -0.214 3.903 4.120 -0.005 0.000 0.246 152 V C 2.953 178.977 176.094 -0.116 0.000 1.049 152 V CA 2.215 64.417 62.300 -0.163 0.000 1.024 152 V CB -0.941 30.787 31.823 -0.158 0.000 0.648 152 V HN 0.556 nan 8.190 nan 0.000 0.447 153 Q N -0.356 119.365 119.800 -0.131 0.000 2.016 153 Q HA -0.144 4.193 4.340 -0.005 0.000 0.200 153 Q C 2.303 178.247 176.000 -0.094 0.000 0.978 153 Q CA 1.786 57.528 55.803 -0.102 0.000 0.833 153 Q CB -0.152 28.525 28.738 -0.103 0.000 0.895 153 Q HN 0.605 nan 8.270 nan 0.000 0.427 154 I N 0.579 121.076 120.570 -0.120 0.000 2.315 154 I HA -0.272 3.895 4.170 -0.005 0.000 0.251 154 I C 2.166 178.234 176.117 -0.082 0.000 1.125 154 I CA 1.119 62.364 61.300 -0.092 0.000 1.392 154 I CB -0.636 37.295 38.000 -0.116 0.000 1.065 154 I HN 0.397 nan 8.210 nan 0.000 0.424 155 G N 0.621 109.362 108.800 -0.099 0.000 2.484 155 G HA2 -0.175 3.782 3.960 -0.005 0.000 0.215 155 G HA3 -0.175 3.782 3.960 -0.005 0.000 0.215 155 G C 1.707 176.567 174.900 -0.068 0.000 1.219 155 G CA 0.794 45.843 45.100 -0.085 0.000 0.791 155 G HN 0.462 nan 8.290 nan 0.000 0.550 156 G N 1.111 109.879 108.800 -0.054 0.000 2.476 156 G HA2 -0.303 3.654 3.960 -0.005 0.000 0.218 156 G HA3 -0.303 3.654 3.960 -0.005 0.000 0.218 156 G C 1.767 176.645 174.900 -0.036 0.000 1.164 156 G CA 1.412 46.489 45.100 -0.039 0.000 0.768 156 G HN 0.430 nan 8.290 nan 0.000 0.560 157 N N 0.755 119.438 118.700 -0.028 0.000 2.018 157 N HA -0.127 4.609 4.740 -0.005 0.000 0.196 157 N C 2.159 177.627 175.510 -0.069 0.000 1.043 157 N CA 1.241 54.293 53.050 0.003 0.000 0.856 157 N CB -0.366 38.142 38.487 0.034 0.000 1.042 157 N HN 0.194 nan 8.380 nan 0.000 0.423 158 I N 0.509 121.027 120.570 -0.086 0.000 2.300 158 I HA -0.206 3.961 4.170 -0.005 0.000 0.252 158 I C 2.237 178.251 176.117 -0.171 0.000 1.119 158 I CA 1.357 62.573 61.300 -0.140 0.000 1.384 158 I CB -1.840 36.096 38.000 -0.107 0.000 1.062 158 I HN 0.176 nan 8.210 nan 0.000 0.426 159 G N 0.854 109.580 108.800 -0.123 0.000 2.453 159 G HA2 -0.306 3.651 3.960 -0.005 0.000 0.215 159 G HA3 -0.306 3.651 3.960 -0.005 0.000 0.215 159 G C 1.837 176.661 174.900 -0.127 0.000 1.201 159 G CA 0.940 45.974 45.100 -0.109 0.000 0.784 159 G HN 0.233 nan 8.290 nan 0.000 0.545 160 R N 0.205 120.643 120.500 -0.103 0.000 2.081 160 R HA 0.055 4.392 4.340 -0.005 0.000 0.235 160 R C 2.507 178.630 176.300 -0.295 0.000 1.131 160 R CA 1.753 57.806 56.100 -0.078 0.000 0.960 160 R CB -0.809 29.539 30.300 0.080 0.000 0.856 160 R HN 0.390 nan 8.270 nan 0.000 0.436 161 M N 0.033 119.208 119.600 -0.707 0.000 2.108 161 M HA -0.190 4.287 4.480 -0.005 0.000 0.257 161 M C 1.880 177.832 176.300 -0.579 0.000 1.071 161 M CA 2.519 57.015 55.300 -1.339 0.000 1.093 161 M CB -0.210 31.583 32.600 -1.345 0.000 1.345 161 M HN 0.204 nan 8.290 nan 0.000 0.403 162 V N -0.631 119.102 119.914 -0.302 0.000 3.129 162 V HA -0.108 4.009 4.120 -0.005 0.000 0.259 162 V C 1.908 178.004 176.094 0.002 0.000 1.116 162 V CA 0.980 63.225 62.300 -0.093 0.000 1.127 162 V CB -0.506 31.200 31.823 -0.195 0.000 0.742 162 V HN 0.526 nan 8.190 nan 0.000 0.474 163 L N 1.409 122.605 121.223 -0.045 0.000 1.988 163 L HA -0.031 4.306 4.340 -0.005 0.000 0.207 163 L C 2.265 179.193 176.870 0.098 0.000 1.071 163 L CA 2.634 57.490 54.840 0.026 0.000 0.744 163 L CB -0.913 41.156 42.059 0.016 0.000 0.893 163 L HN 0.317 nan 8.230 nan 0.000 0.433 164 D N -0.010 120.449 120.400 0.097 0.000 2.088 164 D HA -0.228 4.409 4.640 -0.005 0.000 0.191 164 D C 2.274 178.664 176.300 0.149 0.000 0.992 164 D CA 2.118 56.217 54.000 0.165 0.000 0.831 164 D CB -0.398 40.594 40.800 0.320 0.000 0.973 164 D HN 0.414 nan 8.370 nan 0.000 0.447 165 I N -0.457 120.192 120.570 0.132 0.000 2.657 165 I HA -0.219 3.947 4.170 -0.005 0.000 0.261 165 I C 0.966 177.085 176.117 0.004 0.000 1.212 165 I CA 0.819 62.172 61.300 0.088 0.000 1.453 165 I CB -0.141 37.899 38.000 0.066 0.000 1.092 165 I HN -0.082 nan 8.210 nan 0.000 0.452 166 F N -0.013 119.937 119.950 -0.000 0.000 2.698 166 F HA 0.306 4.830 4.527 -0.005 0.000 0.304 166 F C 0.973 176.781 175.800 0.014 0.000 1.108 166 F CA -0.482 57.524 58.000 0.010 0.000 1.263 166 F CB 0.149 39.159 39.000 0.016 0.000 1.013 166 F HN -0.185 nan 8.300 nan 0.000 0.532 167 R N 0.624 121.206 120.500 0.136 0.000 3.653 167 R HA -0.234 4.102 4.340 -0.005 0.000 0.258 167 R C 0.011 176.365 176.300 0.091 0.000 1.104 167 R CA 0.192 56.346 56.100 0.091 0.000 0.730 167 R CB -2.124 28.204 30.300 0.048 0.000 1.090 167 R HN 0.367 nan 8.270 nan 0.000 0.490 168 L N 0.646 121.939 121.223 0.117 0.000 2.506 168 L HA 0.017 4.354 4.340 -0.005 0.000 0.281 168 L C 0.803 177.702 176.870 0.048 0.000 1.228 168 L CA 1.071 55.959 54.840 0.080 0.000 0.850 168 L CB 0.351 42.452 42.059 0.070 0.000 1.110 168 L HN 0.120 nan 8.230 nan 0.000 0.496 169 K N 1.329 121.747 120.400 0.030 0.000 2.443 169 K HA 0.813 5.130 4.320 -0.005 0.000 0.251 169 K C -0.678 175.920 176.600 -0.003 0.000 0.972 169 K CA -0.089 56.206 56.287 0.014 0.000 0.833 169 K CB 2.093 34.603 32.500 0.016 0.000 1.317 169 K HN 0.713 nan 8.250 nan 0.000 0.441 170 G N 1.791 110.580 108.800 -0.020 0.000 2.357 170 G HA2 -0.084 3.873 3.960 -0.005 0.000 0.643 170 G HA3 -0.084 3.873 3.960 -0.005 0.000 0.643 170 G C -0.671 174.180 174.900 -0.082 0.000 1.358 170 G CA -0.490 44.590 45.100 -0.035 0.000 0.986 170 G HN 0.612 nan 8.290 nan 0.000 0.620 171 D N -0.579 119.765 120.400 -0.094 0.000 2.183 171 D HA 0.039 4.676 4.640 -0.005 0.000 0.205 171 D C 2.021 178.203 176.300 -0.195 0.000 0.962 171 D CA 1.266 55.152 54.000 -0.190 0.000 0.849 171 D CB 0.137 40.868 40.800 -0.116 0.000 0.978 171 D HN 0.569 nan 8.370 nan 0.000 0.488 172 E N 0.468 120.621 120.200 -0.078 0.000 2.005 172 E HA -0.205 4.142 4.350 -0.005 0.000 0.198 172 E C 1.932 178.507 176.600 -0.042 0.000 1.010 172 E CA 1.261 57.639 56.400 -0.035 0.000 0.825 172 E CB -0.087 29.611 29.700 -0.003 0.000 0.769 172 E HN 0.150 nan 8.360 nan 0.000 0.456 173 A N 0.980 123.778 122.820 -0.037 0.000 2.084 173 A HA -0.231 4.086 4.320 -0.005 0.000 0.221 173 A C 2.104 179.665 177.584 -0.037 0.000 1.161 173 A CA 1.709 53.731 52.037 -0.026 0.000 0.653 173 A CB -0.557 18.435 19.000 -0.013 0.000 0.802 173 A HN 0.241 nan 8.150 nan 0.000 0.457 174 R N -1.499 118.947 120.500 -0.091 0.000 2.062 174 R HA -0.056 4.281 4.340 -0.005 0.000 0.226 174 R C 1.956 178.248 176.300 -0.012 0.000 1.125 174 R CA 1.451 57.498 56.100 -0.089 0.000 0.966 174 R CB -0.302 29.890 30.300 -0.178 0.000 0.861 174 R HN 0.767 nan 8.270 nan 0.000 0.433 175 H N -1.391 117.666 119.070 -0.022 0.000 2.403 175 H HA 0.030 4.583 4.556 -0.005 0.000 0.298 175 H C 1.874 177.174 175.328 -0.047 0.000 1.059 175 H CA 1.317 57.341 56.048 -0.039 0.000 1.363 175 H CB 0.281 30.008 29.762 -0.058 0.000 1.410 175 H HN 0.158 nan 8.280 nan 0.000 0.528 176 T N 1.228 115.829 114.554 0.077 0.000 2.674 176 T HA -0.112 4.234 4.350 -0.005 0.000 0.265 176 T C 2.058 176.762 174.700 0.006 0.000 1.039 176 T CA 0.845 62.961 62.100 0.026 0.000 1.150 176 T CB -0.235 68.641 68.868 0.014 0.000 0.864 176 T HN 0.204 nan 8.240 nan 0.000 0.427 177 L N 0.508 121.728 121.223 -0.005 0.000 2.265 177 L HA -0.042 4.294 4.340 -0.005 0.000 0.215 177 L C 2.346 179.202 176.870 -0.023 0.000 1.117 177 L CA 0.852 55.676 54.840 -0.027 0.000 0.782 177 L CB -0.512 41.521 42.059 -0.042 0.000 0.914 177 L HN 0.277 nan 8.230 nan 0.000 0.441 178 L N -0.131 121.094 121.223 0.004 0.000 2.102 178 L HA -0.000 4.337 4.340 -0.005 0.000 0.202 178 L C 2.671 179.534 176.870 -0.011 0.000 1.076 178 L CA 1.666 56.509 54.840 0.005 0.000 0.761 178 L CB -0.439 41.646 42.059 0.044 0.000 0.921 178 L HN 0.079 nan 8.230 nan 0.000 0.444 179 A N -0.806 122.007 122.820 -0.011 0.000 1.883 179 A HA -0.283 4.034 4.320 -0.005 0.000 0.217 179 A C 2.440 180.010 177.584 -0.022 0.000 1.186 179 A CA 2.645 54.664 52.037 -0.031 0.000 0.624 179 A CB -1.557 17.417 19.000 -0.044 0.000 0.822 179 A HN 0.608 nan 8.150 nan 0.000 0.444 180 T N -2.068 112.473 114.554 -0.022 0.000 2.833 180 T HA 0.033 4.380 4.350 -0.005 0.000 0.269 180 T C 1.837 176.516 174.700 -0.035 0.000 1.054 180 T CA 1.886 63.970 62.100 -0.026 0.000 1.135 180 T CB -0.744 68.109 68.868 -0.025 0.000 0.869 180 T HN 0.442 nan 8.240 nan 0.000 0.466 181 G N 1.004 109.779 108.800 -0.041 0.000 2.421 181 G HA2 0.056 4.013 3.960 -0.005 0.000 0.216 181 G HA3 0.056 4.013 3.960 -0.005 0.000 0.216 181 G C 1.986 176.861 174.900 -0.043 0.000 1.171 181 G CA 0.851 45.919 45.100 -0.052 0.000 0.775 181 G HN 0.756 nan 8.290 nan 0.000 0.543 182 A N 0.975 123.785 122.820 -0.017 0.000 1.933 182 A HA 0.277 4.594 4.320 -0.005 0.000 0.218 182 A C 2.754 180.372 177.584 0.056 0.000 1.175 182 A CA 2.278 54.329 52.037 0.024 0.000 0.628 182 A CB -0.639 18.399 19.000 0.063 0.000 0.814 182 A HN 0.716 nan 8.150 nan 0.000 0.444 183 A N -0.152 122.696 122.820 0.047 0.000 1.840 183 A HA 0.271 4.587 4.320 -0.005 0.000 0.214 183 A C 2.527 180.087 177.584 -0.039 0.000 1.198 183 A CA 1.827 53.890 52.037 0.044 0.000 0.608 183 A CB -1.252 17.754 19.000 0.010 0.000 0.839 183 A HN 1.132 nan 8.150 nan 0.000 0.443 184 A N -0.459 122.331 122.820 -0.051 0.000 2.032 184 A HA 0.016 4.333 4.320 -0.005 0.000 0.221 184 A C 2.296 179.826 177.584 -0.090 0.000 1.165 184 A CA 2.115 54.113 52.037 -0.065 0.000 0.645 184 A CB -1.314 17.653 19.000 -0.056 0.000 0.807 184 A HN 0.772 nan 8.150 nan 0.000 0.453 185 G N -0.585 108.154 108.800 -0.101 0.000 2.394 185 G HA2 -0.050 3.906 3.960 -0.005 0.000 0.215 185 G HA3 -0.050 3.906 3.960 -0.005 0.000 0.215 185 G C 1.495 176.261 174.900 -0.224 0.000 1.165 185 G CA 1.058 46.069 45.100 -0.149 0.000 0.784 185 G HN 0.493 nan 8.290 nan 0.000 0.535 186 L N 0.962 122.040 121.223 -0.243 0.000 2.044 186 L HA 0.293 4.630 4.340 -0.005 0.000 0.205 186 L C 3.150 179.881 176.870 -0.232 0.000 1.075 186 L CA 1.899 56.532 54.840 -0.346 0.000 0.747 186 L CB -0.581 41.181 42.059 -0.494 0.000 0.903 186 L HN 0.225 nan 8.230 nan 0.000 0.435 187 A N 0.127 122.853 122.820 -0.157 0.000 1.881 187 A HA -0.346 3.970 4.320 -0.005 0.000 0.219 187 A C 2.420 179.888 177.584 -0.193 0.000 1.215 187 A CA 2.651 54.611 52.037 -0.128 0.000 0.648 187 A CB -1.540 17.399 19.000 -0.101 0.000 0.832 187 A HN 0.613 nan 8.150 nan 0.000 0.455 188 A N -1.111 121.597 122.820 -0.188 0.000 2.125 188 A HA 0.258 4.575 4.320 -0.005 0.000 0.219 188 A C 2.280 179.678 177.584 -0.311 0.000 1.156 188 A CA 1.888 53.807 52.037 -0.196 0.000 0.671 188 A CB -0.686 18.274 19.000 -0.067 0.000 0.794 188 A HN 1.184 nan 8.150 nan 0.000 0.459 189 A N -2.149 120.448 122.820 -0.371 0.000 2.081 189 A HA 0.379 4.696 4.320 -0.005 0.000 0.214 189 A C 1.367 178.598 177.584 -0.589 0.000 1.158 189 A CA 0.666 52.403 52.037 -0.500 0.000 0.724 189 A CB -0.231 18.341 19.000 -0.714 0.000 0.826 189 A HN 0.495 nan 8.150 nan 0.000 0.463 190 F N -1.411 118.402 119.950 -0.228 0.000 2.729 190 F HA 0.247 4.771 4.527 -0.006 0.000 0.315 190 F C 0.725 176.343 175.800 -0.303 0.000 1.102 190 F CA -0.349 57.538 58.000 -0.188 0.000 1.204 190 F CB 0.518 39.455 39.000 -0.106 0.000 1.052 190 F HN 0.157 nan 8.300 nan 0.000 0.551 191 N N 2.237 120.693 118.700 -0.406 0.000 2.705 191 N HA -0.230 4.506 4.740 -0.005 0.000 0.255 191 N C -0.625 174.812 175.510 -0.123 0.000 1.008 191 N CA 0.770 53.585 53.050 -0.392 0.000 0.742 191 N CB -0.784 37.515 38.487 -0.313 0.000 0.906 191 N HN 0.360 nan 8.380 nan 0.000 0.541 192 A N 0.447 123.218 122.820 -0.082 0.000 3.082 192 A HA 0.546 4.863 4.320 -0.005 0.000 0.328 192 A C -1.512 176.039 177.584 -0.056 0.000 1.089 192 A CA -0.950 51.065 52.037 -0.037 0.000 0.802 192 A CB 1.125 20.131 19.000 0.010 0.000 1.138 192 A HN 0.151 nan 8.150 nan 0.000 0.474 193 P HA -0.215 nan 4.420 nan 0.000 0.212 193 P C 1.674 178.895 177.300 -0.130 0.000 1.178 193 P CA 1.134 64.181 63.100 -0.089 0.000 0.915 193 P CB 0.066 31.733 31.700 -0.055 0.000 0.788 194 L N -1.244 119.916 121.223 -0.106 0.000 2.079 194 L HA -0.183 4.153 4.340 -0.005 0.000 0.210 194 L C 2.491 179.316 176.870 -0.074 0.000 1.081 194 L CA 1.835 56.605 54.840 -0.116 0.000 0.752 194 L CB -1.482 40.542 42.059 -0.059 0.000 0.896 194 L HN -0.030 nan 8.230 nan 0.000 0.433 195 A N 0.614 123.409 122.820 -0.043 0.000 1.972 195 A HA -0.091 4.226 4.320 -0.005 0.000 0.219 195 A C 2.424 180.021 177.584 0.023 0.000 1.169 195 A CA 1.641 53.676 52.037 -0.003 0.000 0.635 195 A CB -1.046 17.948 19.000 -0.010 0.000 0.810 195 A HN 0.448 nan 8.150 nan 0.000 0.446 196 G N 0.093 108.878 108.800 -0.025 0.000 2.402 196 G HA2 -0.150 3.807 3.960 -0.005 0.000 0.216 196 G HA3 -0.150 3.807 3.960 -0.005 0.000 0.216 196 G C 1.518 176.440 174.900 0.038 0.000 1.162 196 G CA 1.077 46.175 45.100 -0.004 0.000 0.777 196 G HN 0.479 nan 8.290 nan 0.000 0.539 197 I N 0.385 120.902 120.570 -0.088 0.000 2.163 197 I HA -0.091 4.076 4.170 -0.005 0.000 0.240 197 I C 2.529 178.620 176.117 -0.043 0.000 1.081 197 I CA 0.517 61.733 61.300 -0.141 0.000 1.353 197 I CB -0.269 37.507 38.000 -0.373 0.000 1.054 197 I HN 0.043 nan 8.210 nan 0.000 0.407 198 L N 0.135 121.352 121.223 -0.012 0.000 2.191 198 L HA -0.223 4.114 4.340 -0.005 0.000 0.212 198 L C 2.506 179.425 176.870 0.082 0.000 1.103 198 L CA 1.825 56.681 54.840 0.027 0.000 0.769 198 L CB -1.179 40.900 42.059 0.032 0.000 0.908 198 L HN 0.256 nan 8.230 nan 0.000 0.438 199 F N 0.675 120.606 119.950 -0.031 0.000 2.102 199 F HA -0.253 4.271 4.527 -0.005 0.000 0.298 199 F C 2.327 178.118 175.800 -0.015 0.000 1.105 199 F CA 1.241 59.239 58.000 -0.004 0.000 1.239 199 F CB -0.264 38.723 39.000 -0.022 0.000 0.991 199 F HN -0.051 nan 8.300 nan 0.000 0.474 200 I N 1.739 122.184 120.570 -0.208 0.000 2.091 200 I HA -0.271 3.896 4.170 -0.005 0.000 0.239 200 I C 2.167 178.143 176.117 -0.234 0.000 1.061 200 I CA 1.541 62.664 61.300 -0.295 0.000 1.317 200 I CB -1.292 36.632 38.000 -0.126 0.000 1.031 200 I HN 0.367 nan 8.210 nan 0.000 0.401 201 I N -1.891 118.605 120.570 -0.123 0.000 3.702 201 I HA 0.137 4.303 4.170 -0.005 0.000 0.305 201 I C 0.966 177.035 176.117 -0.080 0.000 1.346 201 I CA 0.763 62.011 61.300 -0.087 0.000 1.258 201 I CB -0.304 37.675 38.000 -0.035 0.000 1.121 201 I HN 0.382 nan 8.210 nan 0.000 0.437 202 E N -0.101 120.030 120.200 -0.116 0.000 2.410 202 E HA 0.052 4.398 4.350 -0.005 0.000 0.188 202 E C 0.708 177.249 176.600 -0.099 0.000 0.980 202 E CA 0.303 56.656 56.400 -0.079 0.000 1.513 202 E CB 0.909 30.597 29.700 -0.020 0.000 2.654 202 E HN 0.405 nan 8.360 nan 0.000 1.016 203 V N 0.757 120.561 119.914 -0.183 0.000 3.159 203 V HA 0.082 4.199 4.120 -0.005 0.000 0.234 203 V C 1.648 177.590 176.094 -0.254 0.000 1.313 203 V CA 0.386 62.584 62.300 -0.171 0.000 1.271 203 V CB 0.646 32.397 31.823 -0.120 0.000 1.053 203 V HN 0.085 nan 8.190 nan 0.000 0.476 204 M N 0.872 120.225 119.600 -0.412 0.000 2.065 204 M HA 0.220 4.697 4.480 -0.005 0.000 0.224 204 M C 0.987 177.149 176.300 -0.230 0.000 1.263 204 M CA 0.637 55.733 55.300 -0.339 0.000 1.088 204 M CB -1.316 31.030 32.600 -0.423 0.000 1.054 204 M HN 0.460 nan 8.290 nan 0.000 0.439 205 R N 1.866 122.233 120.500 -0.220 0.000 4.048 205 R HA -0.151 4.186 4.340 -0.005 0.000 0.110 205 R C -2.558 173.638 176.300 -0.173 0.000 0.432 205 R CA -0.140 55.847 56.100 -0.187 0.000 0.770 205 R CB -1.868 28.339 30.300 -0.155 0.000 1.125 205 R HN 0.165 nan 8.270 nan 0.000 0.220 206 P HA -0.121 nan 4.420 nan 0.000 0.251 206 P C -0.308 176.928 177.300 -0.107 0.000 1.154 206 P CA 0.492 63.531 63.100 -0.102 0.000 0.805 206 P CB 0.559 32.189 31.700 -0.116 0.000 0.759 207 Q N 1.825 121.495 119.800 -0.216 0.000 2.444 207 Q HA 0.102 4.439 4.340 -0.005 0.000 0.206 207 Q C 0.439 176.097 176.000 -0.572 0.000 0.948 207 Q CA 1.039 56.581 55.803 -0.435 0.000 0.946 207 Q CB -0.333 28.050 28.738 -0.592 0.000 1.027 207 Q HN 0.463 nan 8.270 nan 0.000 0.513 208 F N -0.841 119.104 119.950 -0.009 0.000 2.724 208 F HA 0.284 4.807 4.527 -0.005 0.000 0.306 208 F C 0.719 176.531 175.800 0.019 0.000 1.100 208 F CA -0.365 57.639 58.000 0.006 0.000 1.255 208 F CB 0.568 39.570 39.000 0.003 0.000 1.072 208 F HN -0.135 nan 8.300 nan 0.000 0.589 209 R N -1.134 119.454 120.500 0.148 0.000 2.739 209 R HA 0.307 4.644 4.340 -0.005 0.000 0.271 209 R C -1.604 174.760 176.300 0.107 0.000 1.010 209 R CA -0.834 55.342 56.100 0.126 0.000 0.897 209 R CB 0.885 31.256 30.300 0.118 0.000 1.236 209 R HN -0.028 nan 8.270 nan 0.000 0.466 210 Y N 1.568 121.881 120.300 0.022 0.000 2.397 210 Y HA 0.269 4.816 4.550 -0.005 0.000 0.335 210 Y C -0.699 175.216 175.900 0.024 0.000 1.213 210 Y CA 1.011 59.118 58.100 0.012 0.000 1.391 210 Y CB 1.151 39.620 38.460 0.015 0.000 1.293 210 Y HN 0.747 nan 8.280 nan 0.000 0.557 211 T N 5.468 119.528 114.554 -0.823 0.000 2.883 211 T HA 0.321 4.667 4.350 -0.005 0.000 0.284 211 T C 0.102 174.331 174.700 -0.784 0.000 1.041 211 T CA -0.813 60.957 62.100 -0.550 0.000 1.007 211 T CB 1.110 69.800 68.868 -0.297 0.000 1.220 211 T HN 0.468 nan 8.240 nan 0.000 0.552 212 L N 0.336 121.404 121.223 -0.259 0.000 2.653 212 L HA 0.380 4.717 4.340 -0.005 0.000 0.232 212 L C 0.441 177.263 176.870 -0.079 0.000 1.169 212 L CA 0.282 55.046 54.840 -0.128 0.000 0.951 212 L CB -1.050 41.006 42.059 -0.005 0.000 1.181 212 L HN 0.484 nan 8.230 nan 0.000 0.460 213 I N 0.486 120.978 120.570 -0.130 0.000 2.792 213 I HA -0.105 4.062 4.170 -0.005 0.000 0.284 213 I C 0.988 177.089 176.117 -0.025 0.000 1.166 213 I CA 0.343 61.606 61.300 -0.061 0.000 1.375 213 I CB 0.108 38.053 38.000 -0.092 0.000 1.421 213 I HN 0.181 nan 8.210 nan 0.000 0.544 214 S N 6.748 122.457 115.700 0.015 0.000 2.455 214 S HA 0.227 4.694 4.470 -0.005 0.000 0.278 214 S C 1.301 175.937 174.600 0.060 0.000 1.216 214 S CA -0.580 57.649 58.200 0.048 0.000 1.055 214 S CB 0.411 63.639 63.200 0.047 0.000 0.939 214 S HN 0.531 nan 8.310 nan 0.000 0.494 215 I N 4.941 125.561 120.570 0.083 0.000 2.118 215 I HA -0.206 3.960 4.170 -0.005 0.000 0.241 215 I C 2.617 178.844 176.117 0.183 0.000 1.070 215 I CA 1.495 62.867 61.300 0.121 0.000 1.327 215 I CB -0.236 37.850 38.000 0.143 0.000 1.034 215 I HN 0.736 nan 8.210 nan 0.000 0.405 216 K N 1.039 121.526 120.400 0.145 0.000 2.160 216 K HA -0.240 4.077 4.320 -0.005 0.000 0.206 216 K C 2.026 178.704 176.600 0.130 0.000 1.047 216 K CA 1.506 57.868 56.287 0.125 0.000 0.930 216 K CB -0.055 32.469 32.500 0.040 0.000 0.720 216 K HN 0.358 nan 8.250 nan 0.000 0.450 217 A N 0.686 123.561 122.820 0.093 0.000 1.841 217 A HA -0.106 4.210 4.320 -0.005 0.000 0.214 217 A C 2.215 179.841 177.584 0.070 0.000 1.195 217 A CA 1.682 53.756 52.037 0.062 0.000 0.611 217 A CB -0.822 18.199 19.000 0.036 0.000 0.835 217 A HN 0.138 nan 8.150 nan 0.000 0.443 218 V N -0.968 118.984 119.914 0.064 0.000 2.277 218 V HA -0.352 3.765 4.120 -0.005 0.000 0.253 218 V C 2.290 178.412 176.094 0.047 0.000 1.067 218 V CA 2.480 64.798 62.300 0.030 0.000 1.047 218 V CB -1.224 30.600 31.823 0.003 0.000 0.649 218 V HN 0.537 nan 8.190 nan 0.000 0.447 219 F N -0.054 119.892 119.950 -0.006 0.000 2.043 219 F HA -0.264 4.260 4.527 -0.005 0.000 0.297 219 F C 2.333 178.125 175.800 -0.014 0.000 1.118 219 F CA 2.311 60.308 58.000 -0.006 0.000 1.202 219 F CB -0.266 38.732 39.000 -0.003 0.000 0.965 219 F HN 0.018 nan 8.300 nan 0.000 0.482 220 I N -0.345 120.365 120.570 0.233 0.000 2.145 220 I HA -0.361 3.806 4.170 -0.005 0.000 0.244 220 I C 2.681 178.825 176.117 0.044 0.000 1.075 220 I CA 1.672 63.037 61.300 0.108 0.000 1.332 220 I CB -1.393 36.636 38.000 0.049 0.000 1.033 220 I HN 0.313 nan 8.210 nan 0.000 0.410 221 G N 0.273 109.082 108.800 0.015 0.000 2.421 221 G HA2 -0.184 3.773 3.960 -0.005 0.000 0.216 221 G HA3 -0.184 3.773 3.960 -0.005 0.000 0.216 221 G C 1.743 176.631 174.900 -0.021 0.000 1.171 221 G CA 0.759 45.845 45.100 -0.024 0.000 0.775 221 G HN 0.236 nan 8.290 nan 0.000 0.543 222 V N 1.206 121.105 119.914 -0.024 0.000 2.287 222 V HA -0.213 3.904 4.120 -0.005 0.000 0.248 222 V C 2.823 178.910 176.094 -0.010 0.000 1.053 222 V CA 1.797 64.069 62.300 -0.047 0.000 1.027 222 V CB -0.400 31.352 31.823 -0.118 0.000 0.646 222 V HN 0.421 nan 8.190 nan 0.000 0.447 223 I N -1.000 119.591 120.570 0.035 0.000 2.069 223 I HA -0.336 3.831 4.170 -0.005 0.000 0.237 223 I C 2.623 178.763 176.117 0.037 0.000 1.053 223 I CA 1.761 63.096 61.300 0.059 0.000 1.311 223 I CB -0.505 37.553 38.000 0.095 0.000 1.030 223 I HN 0.255 nan 8.210 nan 0.000 0.398 224 M N 0.649 120.260 119.600 0.019 0.000 2.108 224 M HA -0.227 4.250 4.480 -0.005 0.000 0.257 224 M C 2.631 178.944 176.300 0.021 0.000 1.071 224 M CA 2.414 57.718 55.300 0.005 0.000 1.093 224 M CB -1.675 30.906 32.600 -0.032 0.000 1.345 224 M HN 0.495 nan 8.290 nan 0.000 0.403 225 S N -1.217 114.491 115.700 0.013 0.000 2.395 225 S HA -0.073 4.394 4.470 -0.005 0.000 0.225 225 S C 1.910 176.554 174.600 0.073 0.000 1.027 225 S CA 1.512 59.727 58.200 0.026 0.000 0.965 225 S CB -0.637 62.557 63.200 -0.009 0.000 0.812 225 S HN 0.446 nan 8.310 nan 0.000 0.482 226 T N 2.751 117.341 114.554 0.059 0.000 2.746 226 T HA 0.113 4.459 4.350 -0.005 0.000 0.267 226 T C 1.683 176.477 174.700 0.156 0.000 1.039 226 T CA 1.558 63.715 62.100 0.095 0.000 1.142 226 T CB -0.482 68.415 68.868 0.049 0.000 0.866 226 T HN 0.407 nan 8.240 nan 0.000 0.444 227 I N 0.749 121.384 120.570 0.109 0.000 2.286 227 I HA -0.184 3.983 4.170 -0.005 0.000 0.248 227 I C 2.451 178.654 176.117 0.144 0.000 1.115 227 I CA 0.891 62.253 61.300 0.104 0.000 1.392 227 I CB -0.305 37.732 38.000 0.061 0.000 1.065 227 I HN 0.205 nan 8.210 nan 0.000 0.418 228 M N -0.410 119.284 119.600 0.157 0.000 2.086 228 M HA -0.261 4.216 4.480 -0.005 0.000 0.261 228 M C 2.494 178.978 176.300 0.307 0.000 1.067 228 M CA 1.906 57.339 55.300 0.221 0.000 1.116 228 M CB -1.504 31.178 32.600 0.138 0.000 1.348 228 M HN 0.265 nan 8.290 nan 0.000 0.407 229 Y N 1.356 121.736 120.300 0.134 0.000 2.315 229 Y HA -0.212 4.334 4.550 -0.006 0.000 0.288 229 Y C 2.249 178.270 175.900 0.202 0.000 1.154 229 Y CA 1.646 59.830 58.100 0.139 0.000 1.229 229 Y CB -0.007 38.496 38.460 0.072 0.000 0.980 229 Y HN 0.124 nan 8.280 nan 0.000 0.540 230 R N -0.451 120.185 120.500 0.225 0.000 2.140 230 R HA -0.012 4.325 4.340 -0.005 0.000 0.213 230 R C 1.974 178.326 176.300 0.088 0.000 1.059 230 R CA 0.828 57.013 56.100 0.142 0.000 1.000 230 R CB -0.408 29.985 30.300 0.155 0.000 0.910 230 R HN 0.358 nan 8.270 nan 0.000 0.455 231 I N 0.476 121.090 120.570 0.075 0.000 2.502 231 I HA -0.222 3.945 4.170 -0.005 0.000 0.258 231 I C 1.336 177.254 176.117 -0.332 0.000 1.172 231 I CA 1.577 62.777 61.300 -0.168 0.000 1.430 231 I CB -0.649 37.229 38.000 -0.203 0.000 1.086 231 I HN 0.017 nan 8.210 nan 0.000 0.440 232 F N -0.471 119.500 119.950 0.035 0.000 2.699 232 F HA 0.215 4.739 4.527 -0.006 0.000 0.295 232 F C 1.236 176.959 175.800 -0.127 0.000 1.052 232 F CA -0.083 57.913 58.000 -0.008 0.000 1.239 232 F CB -0.178 38.784 39.000 -0.063 0.000 1.018 232 F HN -0.058 nan 8.300 nan 0.000 0.627 233 N N 0.678 119.295 118.700 -0.138 0.000 2.458 233 N HA 0.030 4.767 4.740 -0.005 0.000 0.274 233 N C -0.402 174.985 175.510 -0.205 0.000 1.242 233 N CA -0.067 52.774 53.050 -0.348 0.000 0.904 233 N CB -0.381 37.597 38.487 -0.847 0.000 1.206 233 N HN 0.353 nan 8.380 nan 0.000 0.510 234 H N 0.441 119.443 119.070 -0.113 0.000 2.607 234 H HA 0.185 4.738 4.556 -0.005 0.000 0.367 234 H C -0.078 175.239 175.328 -0.018 0.000 1.181 234 H CA 0.408 56.432 56.048 -0.041 0.000 1.402 234 H CB 0.709 30.448 29.762 -0.040 0.000 1.474 234 H HN 0.081 nan 8.280 nan 0.000 0.596 235 E N -0.824 119.411 120.200 0.058 0.000 2.358 235 E HA -0.123 4.224 4.350 -0.005 0.000 0.246 235 E C -1.119 175.466 176.600 -0.025 0.000 1.127 235 E CA 0.529 56.934 56.400 0.008 0.000 0.726 235 E CB -1.985 27.705 29.700 -0.017 0.000 1.272 235 E HN 0.444 nan 8.360 nan 0.000 0.390 236 V N -0.548 119.370 119.914 0.007 0.000 2.874 236 V HA 0.314 4.431 4.120 -0.005 0.000 0.251 236 V C -0.200 175.921 176.094 0.044 0.000 1.750 236 V CA -0.244 62.063 62.300 0.012 0.000 0.858 236 V CB 1.528 33.346 31.823 -0.008 0.000 1.228 236 V HN 0.530 nan 8.190 nan 0.000 0.487 237 A N 4.728 127.569 122.820 0.034 0.000 2.406 237 A HA 0.661 4.978 4.320 -0.005 0.000 0.243 237 A C 1.000 178.593 177.584 0.014 0.000 1.082 237 A CA 0.067 52.122 52.037 0.029 0.000 0.786 237 A CB 0.457 19.458 19.000 0.001 0.000 1.029 237 A HN 0.959 nan 8.150 nan 0.000 0.495 238 L N 0.582 121.794 121.223 -0.019 0.000 2.072 238 L HA 0.060 4.397 4.340 -0.005 0.000 0.205 238 L C 0.217 176.980 176.870 -0.178 0.000 1.079 238 L CA 1.162 55.940 54.840 -0.103 0.000 0.752 238 L CB -0.174 41.746 42.059 -0.232 0.000 0.906 238 L HN 0.584 nan 8.230 nan 0.000 0.436 239 I N -0.468 119.995 120.570 -0.178 0.000 2.439 239 I HA 0.181 4.348 4.170 -0.005 0.000 0.283 239 I C -1.124 174.954 176.117 -0.065 0.000 1.023 239 I CA -0.444 60.774 61.300 -0.137 0.000 1.100 239 I CB 1.824 39.708 38.000 -0.194 0.000 1.238 239 I HN -0.144 nan 8.210 nan 0.000 0.445 240 D N 6.031 126.413 120.400 -0.030 0.000 2.441 240 D HA 0.233 4.869 4.640 -0.005 0.000 0.231 240 D C -0.126 176.169 176.300 -0.007 0.000 1.073 240 D CA -0.010 53.981 54.000 -0.015 0.000 0.850 240 D CB 2.195 42.992 40.800 -0.005 0.000 1.062 240 D HN 0.252 nan 8.370 nan 0.000 0.524 241 V N 2.939 122.847 119.914 -0.009 0.000 3.528 241 V HA 0.394 4.511 4.120 -0.005 0.000 0.294 241 V C 0.917 177.011 176.094 -0.001 0.000 1.404 241 V CA 0.924 63.223 62.300 -0.002 0.000 1.065 241 V CB -0.510 31.310 31.823 -0.005 0.000 0.904 241 V HN 0.861 nan 8.190 nan 0.000 0.435 242 G N 1.712 110.511 108.800 -0.002 0.000 2.877 242 G HA2 -0.279 3.678 3.960 -0.005 0.000 0.279 242 G HA3 -0.279 3.678 3.960 -0.005 0.000 0.279 242 G C -0.383 174.516 174.900 -0.002 0.000 1.431 242 G CA 0.193 45.293 45.100 -0.000 0.000 0.883 242 G HN 0.650 nan 8.290 nan 0.000 0.547 243 K N 0.601 121.001 120.400 0.000 0.000 2.268 243 K HA 0.569 4.886 4.320 -0.005 0.000 0.276 243 K C 1.023 177.622 176.600 -0.002 0.000 1.080 243 K CA -0.695 55.591 56.287 -0.002 0.000 0.910 243 K CB 0.148 32.648 32.500 0.001 0.000 1.163 243 K HN 0.467 nan 8.250 nan 0.000 0.465 244 L N 2.138 123.357 121.223 -0.007 0.000 2.470 244 L HA 0.239 4.575 4.340 -0.005 0.000 0.243 244 L C 0.881 177.746 176.870 -0.008 0.000 1.227 244 L CA -0.126 54.712 54.840 -0.004 0.000 0.824 244 L CB 0.476 42.529 42.059 -0.011 0.000 1.175 244 L HN 0.888 nan 8.230 nan 0.000 0.503 245 S N -0.919 114.781 115.700 0.000 0.000 2.634 245 S HA 0.194 4.661 4.470 -0.005 0.000 0.261 245 S C -0.283 174.301 174.600 -0.027 0.000 1.271 245 S CA -0.854 57.346 58.200 -0.000 0.000 0.985 245 S CB 0.956 64.172 63.200 0.027 0.000 0.968 245 S HN 0.461 nan 8.310 nan 0.000 0.568 246 D N 0.392 120.776 120.400 -0.027 0.000 2.440 246 D HA 0.650 5.286 4.640 -0.005 0.000 0.269 246 D C -0.413 175.852 176.300 -0.058 0.000 1.249 246 D CA -0.118 53.849 54.000 -0.056 0.000 1.055 246 D CB 0.440 41.212 40.800 -0.047 0.000 1.104 246 D HN 0.843 nan 8.370 nan 0.000 0.561 247 A N 0.556 123.326 122.820 -0.084 0.000 2.411 247 A HA 0.569 4.885 4.320 -0.005 0.000 0.285 247 A C -2.587 174.963 177.584 -0.057 0.000 1.129 247 A CA -1.201 50.794 52.037 -0.069 0.000 0.736 247 A CB 0.706 19.624 19.000 -0.137 0.000 1.186 247 A HN 0.257 nan 8.150 nan 0.000 0.445 248 P HA 0.242 nan 4.420 nan 0.000 0.271 248 P C 1.155 178.437 177.300 -0.030 0.000 1.218 248 P CA -0.481 62.605 63.100 -0.023 0.000 0.780 248 P CB 0.640 32.340 31.700 0.001 0.000 0.901 249 L N 1.417 122.633 121.223 -0.013 0.000 2.043 249 L HA -0.235 4.102 4.340 -0.005 0.000 0.212 249 L C 1.943 178.826 176.870 0.022 0.000 1.075 249 L CA 1.889 56.731 54.840 0.004 0.000 0.752 249 L CB -0.956 41.111 42.059 0.013 0.000 0.891 249 L HN 0.563 nan 8.230 nan 0.000 0.432 250 N N -1.182 117.530 118.700 0.020 0.000 2.609 250 N HA -0.143 4.594 4.740 -0.005 0.000 0.190 250 N C 1.207 176.651 175.510 -0.109 0.000 1.157 250 N CA 1.172 54.252 53.050 0.051 0.000 0.918 250 N CB -0.236 38.328 38.487 0.128 0.000 0.978 250 N HN 0.156 nan 8.380 nan 0.000 0.448 251 T N -0.019 114.413 114.554 -0.203 0.000 2.985 251 T HA 0.341 4.688 4.350 -0.005 0.000 0.254 251 T C 1.654 176.210 174.700 -0.241 0.000 1.021 251 T CA -0.377 61.456 62.100 -0.445 0.000 0.957 251 T CB 0.279 68.948 68.868 -0.331 0.000 1.047 251 T HN 0.080 nan 8.240 nan 0.000 0.511 252 L N 1.124 122.348 121.223 0.003 0.000 2.046 252 L HA -0.043 4.294 4.340 -0.005 0.000 0.208 252 L C 2.767 179.699 176.870 0.105 0.000 1.077 252 L CA 1.362 56.277 54.840 0.124 0.000 0.747 252 L CB -0.594 41.525 42.059 0.099 0.000 0.896 252 L HN 0.567 nan 8.230 nan 0.000 0.432 253 W N 0.622 121.926 121.300 0.006 0.000 2.321 253 W HA -0.235 4.422 4.660 -0.005 0.000 0.285 253 W C 1.684 178.225 176.519 0.037 0.000 1.213 253 W CA 0.788 58.144 57.345 0.019 0.000 1.205 253 W CB -1.268 28.191 29.460 -0.001 0.000 1.134 253 W HN 0.190 nan 8.180 nan 0.000 0.549 254 L N -0.142 120.551 121.223 -0.884 0.000 2.083 254 L HA -0.235 4.102 4.340 -0.005 0.000 0.209 254 L C 2.672 179.400 176.870 -0.236 0.000 1.083 254 L CA 1.694 56.061 54.840 -0.788 0.000 0.752 254 L CB -0.962 40.575 42.059 -0.870 0.000 0.899 254 L HN -0.106 nan 8.230 nan 0.000 0.433 255 Y N -1.130 119.169 120.300 -0.001 0.000 2.263 255 Y HA -0.226 4.321 4.550 -0.005 0.000 0.292 255 Y C 2.287 178.155 175.900 -0.052 0.000 1.130 255 Y CA 0.475 58.568 58.100 -0.012 0.000 1.179 255 Y CB -0.239 38.162 38.460 -0.098 0.000 0.998 255 Y HN 0.063 nan 8.280 nan 0.000 0.532 256 L N 0.591 121.885 121.223 0.119 0.000 2.012 256 L HA -0.235 4.101 4.340 -0.005 0.000 0.210 256 L C 2.032 178.938 176.870 0.060 0.000 1.073 256 L CA 1.694 56.591 54.840 0.094 0.000 0.748 256 L CB -0.958 41.183 42.059 0.137 0.000 0.891 256 L HN 0.253 nan 8.230 nan 0.000 0.431 257 I N -1.149 119.458 120.570 0.062 0.000 2.163 257 I HA -0.319 3.847 4.170 -0.005 0.000 0.243 257 I C 2.418 178.462 176.117 -0.122 0.000 1.085 257 I CA 1.431 62.763 61.300 0.053 0.000 1.347 257 I CB -0.357 37.738 38.000 0.158 0.000 1.044 257 I HN 0.362 nan 8.210 nan 0.000 0.408 258 L N 1.045 122.040 121.223 -0.381 0.000 2.042 258 L HA -0.127 4.210 4.340 -0.005 0.000 0.210 258 L C 2.341 179.128 176.870 -0.138 0.000 1.076 258 L CA 2.311 56.748 54.840 -0.673 0.000 0.749 258 L CB -1.217 40.379 42.059 -0.773 0.000 0.893 258 L HN 0.212 nan 8.230 nan 0.000 0.432 259 G N -0.138 108.646 108.800 -0.027 0.000 2.459 259 G HA2 -0.310 3.647 3.960 -0.005 0.000 0.217 259 G HA3 -0.310 3.647 3.960 -0.005 0.000 0.217 259 G C 1.634 176.576 174.900 0.070 0.000 1.183 259 G CA 1.318 46.449 45.100 0.052 0.000 0.776 259 G HN 0.487 nan 8.290 nan 0.000 0.552 260 I N 0.737 121.329 120.570 0.037 0.000 2.248 260 I HA -0.227 3.940 4.170 -0.005 0.000 0.248 260 I C 2.678 178.818 176.117 0.037 0.000 1.107 260 I CA 0.906 62.235 61.300 0.048 0.000 1.373 260 I CB -0.170 37.866 38.000 0.061 0.000 1.055 260 I HN 0.194 nan 8.210 nan 0.000 0.418 261 I N -0.399 120.163 120.570 -0.014 0.000 2.179 261 I HA -0.307 3.860 4.170 -0.005 0.000 0.242 261 I C 2.350 178.429 176.117 -0.064 0.000 1.088 261 I CA 1.672 62.926 61.300 -0.077 0.000 1.357 261 I CB -0.384 37.492 38.000 -0.207 0.000 1.051 261 I HN 0.090 nan 8.210 nan 0.000 0.409 262 F N 0.908 120.822 119.950 -0.060 0.000 2.216 262 F HA -0.132 4.391 4.527 -0.006 0.000 0.300 262 F C 2.472 178.292 175.800 0.033 0.000 1.085 262 F CA 1.455 59.453 58.000 -0.004 0.000 1.326 262 F CB -0.635 38.330 39.000 -0.058 0.000 1.027 262 F HN 0.039 nan 8.300 nan 0.000 0.497 263 G N 0.005 108.905 108.800 0.167 0.000 2.484 263 G HA2 -0.150 3.807 3.960 -0.005 0.000 0.218 263 G HA3 -0.150 3.807 3.960 -0.005 0.000 0.218 263 G C 1.553 176.488 174.900 0.058 0.000 1.130 263 G CA 0.951 46.100 45.100 0.082 0.000 0.784 263 G HN 0.539 nan 8.290 nan 0.000 0.543 264 I N -3.533 117.081 120.570 0.073 0.000 2.867 264 I HA 0.382 4.548 4.170 -0.005 0.000 0.265 264 I C 2.241 178.390 176.117 0.054 0.000 1.162 264 I CA 0.245 61.579 61.300 0.056 0.000 1.471 264 I CB -0.075 37.962 38.000 0.062 0.000 1.123 264 I HN -0.022 nan 8.210 nan 0.000 0.440 265 F N 2.599 122.507 119.950 -0.070 0.000 2.325 265 F HA 0.236 4.761 4.527 -0.003 0.000 0.299 265 F C 2.214 177.965 175.800 -0.082 0.000 1.090 265 F CA 1.013 58.950 58.000 -0.105 0.000 1.392 265 F CB -0.590 38.328 39.000 -0.136 0.000 1.053 265 F HN 0.110 nan 8.300 nan 0.000 0.521 266 G N 1.265 110.066 108.800 0.001 0.000 2.586 266 G HA2 -0.292 3.664 3.960 -0.005 0.000 0.218 266 G HA3 -0.292 3.664 3.960 -0.005 0.000 0.218 266 G C -0.618 174.182 174.900 -0.168 0.000 1.216 266 G CA 1.215 46.285 45.100 -0.049 0.000 0.786 266 G HN 0.286 nan 8.290 nan 0.000 0.583 267 P HA -0.093 nan 4.420 nan 0.000 0.213 267 P C 2.055 179.171 177.300 -0.307 0.000 1.170 267 P CA 1.015 64.015 63.100 -0.167 0.000 0.902 267 P CB -0.200 31.437 31.700 -0.106 0.000 0.789 268 I N -2.233 118.082 120.570 -0.424 0.000 2.236 268 I HA -0.298 3.869 4.170 -0.005 0.000 0.249 268 I C 2.268 177.684 176.117 -1.169 0.000 1.102 268 I CA 1.625 62.493 61.300 -0.720 0.000 1.365 268 I CB -0.632 36.925 38.000 -0.738 0.000 1.051 268 I HN -0.095 nan 8.210 nan 0.000 0.420 269 F N 1.719 120.964 119.950 -1.175 0.000 2.206 269 F HA -0.133 4.391 4.527 -0.005 0.000 0.298 269 F C 2.116 177.647 175.800 -0.449 0.000 1.090 269 F CA 1.622 59.042 58.000 -0.967 0.000 1.323 269 F CB -0.492 37.975 39.000 -0.888 0.000 1.028 269 F HN 0.058 nan 8.300 nan 0.000 0.492 270 N N 0.057 118.555 118.700 -0.336 0.000 2.120 270 N HA -0.193 4.544 4.740 -0.005 0.000 0.188 270 N C 1.741 177.133 175.510 -0.196 0.000 1.024 270 N CA 1.080 53.998 53.050 -0.220 0.000 0.852 270 N CB -0.092 38.328 38.487 -0.112 0.000 1.003 270 N HN 0.239 nan 8.380 nan 0.000 0.424 271 K N 0.471 120.735 120.400 -0.226 0.000 2.015 271 K HA -0.197 4.119 4.320 -0.005 0.000 0.216 271 K C 1.835 178.462 176.600 0.045 0.000 1.052 271 K CA 1.728 57.959 56.287 -0.094 0.000 0.937 271 K CB -0.155 32.279 32.500 -0.109 0.000 0.719 271 K HN 0.280 nan 8.250 nan 0.000 0.446 272 W N 0.143 121.322 121.300 -0.202 0.000 2.335 272 W HA -0.148 4.508 4.660 -0.007 0.000 0.311 272 W C 2.193 178.576 176.519 -0.228 0.000 1.213 272 W CA 0.273 57.491 57.345 -0.211 0.000 1.274 272 W CB -1.444 27.864 29.460 -0.255 0.000 1.148 272 W HN -0.014 nan 8.180 nan 0.000 0.498 273 V N 1.089 120.919 119.914 -0.140 0.000 2.282 273 V HA -0.312 3.804 4.120 -0.005 0.000 0.249 273 V C 2.148 178.274 176.094 0.053 0.000 1.057 273 V CA 2.120 64.368 62.300 -0.087 0.000 1.032 273 V CB -0.569 31.151 31.823 -0.172 0.000 0.645 273 V HN 0.114 nan 8.190 nan 0.000 0.447 274 L N -0.057 121.186 121.223 0.035 0.000 2.023 274 L HA 0.092 4.429 4.340 -0.005 0.000 0.205 274 L C 2.721 179.618 176.870 0.045 0.000 1.073 274 L CA 1.642 56.513 54.840 0.051 0.000 0.745 274 L CB -1.441 40.639 42.059 0.036 0.000 0.900 274 L HN 0.437 nan 8.230 nan 0.000 0.435 275 G N 0.176 109.008 108.800 0.054 0.000 2.628 275 G HA2 -0.416 3.541 3.960 -0.005 0.000 0.217 275 G HA3 -0.416 3.541 3.960 -0.005 0.000 0.217 275 G C 1.548 176.463 174.900 0.025 0.000 1.240 275 G CA 1.358 46.486 45.100 0.047 0.000 0.792 275 G HN 0.234 nan 8.290 nan 0.000 0.593 276 M N 0.552 120.169 119.600 0.027 0.000 2.255 276 M HA -0.139 4.337 4.480 -0.005 0.000 0.259 276 M C 2.430 178.745 176.300 0.025 0.000 1.071 276 M CA 1.997 57.302 55.300 0.008 0.000 1.074 276 M CB -0.478 32.130 32.600 0.013 0.000 1.384 276 M HN 0.483 nan 8.290 nan 0.000 0.415 277 Q N -0.345 119.482 119.800 0.044 0.000 2.050 277 Q HA -0.198 4.139 4.340 -0.005 0.000 0.202 277 Q C 1.512 177.534 176.000 0.036 0.000 0.980 277 Q CA 1.964 57.799 55.803 0.052 0.000 0.840 277 Q CB -0.049 28.722 28.738 0.055 0.000 0.898 277 Q HN 0.553 nan 8.270 nan 0.000 0.424 278 D N 0.609 121.017 120.400 0.013 0.000 2.095 278 D HA -0.218 4.419 4.640 -0.005 0.000 0.192 278 D C 1.910 178.201 176.300 -0.016 0.000 0.990 278 D CA 1.095 55.091 54.000 -0.008 0.000 0.836 278 D CB -0.595 40.196 40.800 -0.016 0.000 0.979 278 D HN 0.268 nan 8.370 nan 0.000 0.447 279 L N 0.461 121.667 121.223 -0.028 0.000 2.197 279 L HA -0.175 4.162 4.340 -0.005 0.000 0.215 279 L C 2.136 178.955 176.870 -0.086 0.000 1.095 279 L CA 1.016 55.825 54.840 -0.053 0.000 0.764 279 L CB -0.048 41.981 42.059 -0.049 0.000 0.897 279 L HN 0.050 nan 8.230 nan 0.000 0.436 280 L N -1.475 119.705 121.223 -0.072 0.000 2.270 280 L HA -0.152 4.185 4.340 -0.005 0.000 0.210 280 L C 2.369 179.046 176.870 -0.322 0.000 1.104 280 L CA 0.774 55.544 54.840 -0.116 0.000 0.804 280 L CB -0.508 41.543 42.059 -0.014 0.000 0.937 280 L HN 0.399 nan 8.230 nan 0.000 0.450 281 H N 0.845 119.686 119.070 -0.381 0.000 2.319 281 H HA -0.164 4.389 4.556 -0.006 0.000 0.299 281 H C 2.373 177.181 175.328 -0.867 0.000 1.092 281 H CA 1.901 57.550 56.048 -0.664 0.000 1.302 281 H CB 0.183 29.771 29.762 -0.290 0.000 1.373 281 H HN 0.097 nan 8.280 nan 0.000 0.497 282 R N -0.293 119.965 120.500 -0.403 0.000 2.096 282 R HA -0.152 4.185 4.340 -0.005 0.000 0.240 282 R C 2.388 178.418 176.300 -0.450 0.000 1.139 282 R CA 1.587 57.483 56.100 -0.340 0.000 0.952 282 R CB -0.819 29.378 30.300 -0.171 0.000 0.854 282 R HN 0.186 nan 8.270 nan 0.000 0.436 283 V N 1.518 121.170 119.914 -0.436 0.000 2.242 283 V HA -0.342 3.775 4.120 -0.005 0.000 0.257 283 V C 2.251 178.156 176.094 -0.316 0.000 1.073 283 V CA 2.575 64.684 62.300 -0.317 0.000 1.058 283 V CB -0.884 30.799 31.823 -0.233 0.000 0.664 283 V HN 0.619 nan 8.190 nan 0.000 0.451 284 H N -1.236 117.625 119.070 -0.348 0.000 2.547 284 H HA 0.443 4.996 4.556 -0.006 0.000 0.272 284 H C 1.737 176.890 175.328 -0.292 0.000 0.971 284 H CA 0.883 56.746 56.048 -0.309 0.000 1.245 284 H CB -0.073 29.449 29.762 -0.401 0.000 1.440 284 H HN 0.453 nan 8.280 nan 0.000 0.540 285 G N -0.313 108.131 108.800 -0.594 0.000 2.284 285 G HA2 -0.225 3.732 3.960 -0.005 0.000 0.247 285 G HA3 -0.225 3.732 3.960 -0.005 0.000 0.247 285 G C 1.310 176.000 174.900 -0.350 0.000 1.012 285 G CA 0.646 45.514 45.100 -0.387 0.000 0.618 285 G HN 1.504 nan 8.290 nan 0.000 0.521 286 G N -0.754 107.963 108.800 -0.139 0.000 2.370 286 G HA2 -0.022 3.935 3.960 -0.005 0.000 0.174 286 G HA3 -0.022 3.935 3.960 -0.005 0.000 0.174 286 G C -0.122 174.938 174.900 0.267 0.000 1.002 286 G CA 0.609 45.789 45.100 0.133 0.000 0.730 286 G HN 1.560 nan 8.290 nan 0.000 0.497 287 N N 1.429 120.239 118.700 0.184 0.000 2.405 287 N HA 0.273 5.010 4.740 -0.005 0.000 0.260 287 N C 1.568 177.195 175.510 0.195 0.000 1.152 287 N CA -0.234 52.905 53.050 0.148 0.000 0.948 287 N CB 0.303 38.841 38.487 0.085 0.000 1.111 287 N HN 0.193 nan 8.380 nan 0.000 0.485 288 I N 2.454 123.115 120.570 0.151 0.000 2.597 288 I HA -0.326 3.841 4.170 -0.005 0.000 0.262 288 I C 0.767 176.968 176.117 0.141 0.000 1.194 288 I CA 1.315 62.685 61.300 0.116 0.000 1.437 288 I CB 0.033 38.043 38.000 0.016 0.000 1.096 288 I HN 0.591 nan 8.210 nan 0.000 0.451 289 T N 0.132 114.761 114.554 0.125 0.000 2.953 289 T HA -0.054 4.293 4.350 -0.005 0.000 0.247 289 T C 1.767 176.528 174.700 0.103 0.000 1.029 289 T CA 0.704 62.870 62.100 0.109 0.000 1.144 289 T CB 0.093 69.007 68.868 0.077 0.000 0.870 289 T HN 0.289 nan 8.240 nan 0.000 0.446 290 K N 0.210 120.671 120.400 0.101 0.000 2.209 290 K HA -0.069 4.248 4.320 -0.005 0.000 0.204 290 K C 1.955 178.613 176.600 0.098 0.000 1.048 290 K CA 0.742 57.080 56.287 0.084 0.000 0.940 290 K CB 0.020 32.563 32.500 0.072 0.000 0.729 290 K HN 0.315 nan 8.250 nan 0.000 0.451 291 W N 1.167 122.407 121.300 -0.100 0.000 2.423 291 W HA -0.134 4.523 4.660 -0.006 0.000 0.321 291 W C 1.761 178.126 176.519 -0.257 0.000 1.180 291 W CA 0.893 58.053 57.345 -0.308 0.000 1.322 291 W CB -0.729 28.477 29.460 -0.423 0.000 1.174 291 W HN -0.248 nan 8.180 nan 0.000 0.470 292 V N 1.455 121.470 119.914 0.167 0.000 2.546 292 V HA -0.312 3.805 4.120 -0.005 0.000 0.254 292 V C 2.351 178.432 176.094 -0.023 0.000 1.076 292 V CA 1.599 63.933 62.300 0.057 0.000 1.087 292 V CB -1.039 30.882 31.823 0.163 0.000 0.674 292 V HN 0.161 nan 8.190 nan 0.000 0.470 293 L N -1.440 119.790 121.223 0.011 0.000 2.131 293 L HA -0.080 4.257 4.340 -0.005 0.000 0.206 293 L C 2.409 179.255 176.870 -0.040 0.000 1.087 293 L CA 1.402 56.243 54.840 0.001 0.000 0.767 293 L CB -0.348 41.728 42.059 0.028 0.000 0.917 293 L HN 0.319 nan 8.230 nan 0.000 0.441 294 M N -0.376 119.188 119.600 -0.060 0.000 2.229 294 M HA -0.096 4.381 4.480 -0.005 0.000 0.264 294 M C 2.011 178.190 176.300 -0.202 0.000 1.063 294 M CA 1.680 56.933 55.300 -0.078 0.000 1.114 294 M CB -0.298 32.276 32.600 -0.045 0.000 1.387 294 M HN 0.282 nan 8.290 nan 0.000 0.420 295 G N -0.381 108.111 108.800 -0.514 0.000 2.484 295 G HA2 -0.190 3.767 3.960 -0.005 0.000 0.215 295 G HA3 -0.190 3.767 3.960 -0.005 0.000 0.215 295 G C 1.372 176.040 174.900 -0.388 0.000 1.219 295 G CA 0.816 45.217 45.100 -1.165 0.000 0.791 295 G HN 0.571 nan 8.290 nan 0.000 0.550 296 G N 0.938 109.605 108.800 -0.222 0.000 2.499 296 G HA2 0.016 3.973 3.960 -0.005 0.000 0.221 296 G HA3 0.016 3.973 3.960 -0.005 0.000 0.221 296 G C 1.883 176.733 174.900 -0.083 0.000 1.109 296 G CA 1.663 46.723 45.100 -0.067 0.000 0.749 296 G HN 0.708 nan 8.290 nan 0.000 0.568 297 A N 0.870 123.667 122.820 -0.039 0.000 1.840 297 A HA 0.149 4.466 4.320 -0.005 0.000 0.214 297 A C 2.373 179.941 177.584 -0.027 0.000 1.198 297 A CA 1.162 53.232 52.037 0.055 0.000 0.608 297 A CB -0.321 18.732 19.000 0.087 0.000 0.839 297 A HN 0.326 nan 8.150 nan 0.000 0.443 298 I N 0.058 120.620 120.570 -0.013 0.000 2.163 298 I HA -0.214 3.953 4.170 -0.005 0.000 0.243 298 I C 2.740 178.840 176.117 -0.028 0.000 1.085 298 I CA 1.094 62.405 61.300 0.018 0.000 1.347 298 I CB -1.074 36.976 38.000 0.084 0.000 1.044 298 I HN 0.399 nan 8.210 nan 0.000 0.408 299 G N 1.162 109.950 108.800 -0.019 0.000 2.672 299 G HA2 -0.313 3.644 3.960 -0.005 0.000 0.218 299 G HA3 -0.313 3.644 3.960 -0.005 0.000 0.218 299 G C 1.716 176.477 174.900 -0.231 0.000 1.238 299 G CA 1.261 46.337 45.100 -0.040 0.000 0.791 299 G HN 0.503 nan 8.290 nan 0.000 0.606 300 G N 0.661 109.128 108.800 -0.556 0.000 2.469 300 G HA2 -0.201 3.756 3.960 -0.005 0.000 0.219 300 G HA3 -0.201 3.756 3.960 -0.005 0.000 0.219 300 G C 1.805 176.218 174.900 -0.812 0.000 1.150 300 G CA 1.290 45.651 45.100 -1.232 0.000 0.763 300 G HN 0.563 nan 8.290 nan 0.000 0.561 301 L N 0.493 121.473 121.223 -0.406 0.000 2.129 301 L HA -0.082 4.255 4.340 -0.005 0.000 0.212 301 L C 2.697 179.570 176.870 0.006 0.000 1.087 301 L CA 1.612 56.454 54.840 0.003 0.000 0.757 301 L CB -0.828 41.280 42.059 0.081 0.000 0.896 301 L HN 0.268 nan 8.230 nan 0.000 0.434 302 C N -0.163 119.112 119.300 -0.042 0.000 2.462 302 C HA 0.003 4.460 4.460 -0.005 0.000 0.278 302 C C 2.804 177.806 174.990 0.020 0.000 1.253 302 C CA 0.696 59.720 59.018 0.009 0.000 1.713 302 C CB -1.787 25.962 27.740 0.015 0.000 2.049 302 C HN 0.746 nan 8.230 nan 0.000 0.477 303 G N 0.030 108.815 108.800 -0.024 0.000 2.450 303 G HA2 -0.224 3.733 3.960 -0.005 0.000 0.220 303 G HA3 -0.224 3.733 3.960 -0.005 0.000 0.220 303 G C 1.554 176.495 174.900 0.070 0.000 1.130 303 G CA 0.939 46.046 45.100 0.011 0.000 0.760 303 G HN 0.496 nan 8.290 nan 0.000 0.557 304 L N 0.023 121.293 121.223 0.077 0.000 2.027 304 L HA 0.158 4.495 4.340 -0.005 0.000 0.206 304 L C 2.722 179.699 176.870 0.178 0.000 1.074 304 L CA 1.173 56.098 54.840 0.142 0.000 0.745 304 L CB -0.169 42.017 42.059 0.213 0.000 0.898 304 L HN 0.171 nan 8.230 nan 0.000 0.433 305 L N -0.965 120.346 121.223 0.147 0.000 2.093 305 L HA -0.074 4.263 4.340 -0.005 0.000 0.208 305 L C 2.328 179.290 176.870 0.154 0.000 1.085 305 L CA 1.070 56.000 54.840 0.151 0.000 0.755 305 L CB -1.208 40.917 42.059 0.110 0.000 0.904 305 L HN 0.447 nan 8.230 nan 0.000 0.435 306 G N -1.232 107.650 108.800 0.137 0.000 2.708 306 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.210 306 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.210 306 G C 1.225 176.223 174.900 0.164 0.000 1.141 306 G CA 0.197 45.371 45.100 0.124 0.000 0.788 306 G HN 0.347 nan 8.290 nan 0.000 0.531 307 F N 0.301 120.279 119.950 0.047 0.000 2.537 307 F HA 0.156 4.681 4.527 -0.003 0.000 0.277 307 F C 2.055 177.891 175.800 0.060 0.000 1.013 307 F CA 0.679 58.702 58.000 0.039 0.000 1.332 307 F CB 0.432 39.437 39.000 0.008 0.000 1.108 307 F HN 0.016 nan 8.300 nan 0.000 0.679 308 V N -0.980 119.133 119.914 0.332 0.000 3.514 308 V HA 0.679 4.795 4.120 -0.005 0.000 0.301 308 V C 0.078 176.272 176.094 0.167 0.000 1.346 308 V CA 0.529 62.984 62.300 0.258 0.000 1.156 308 V CB -0.633 31.398 31.823 0.345 0.000 1.029 308 V HN 0.505 nan 8.190 nan 0.000 0.428 309 A N -0.130 122.774 122.820 0.140 0.000 1.959 309 A HA 0.486 4.803 4.320 -0.005 0.000 0.239 309 A C -2.038 175.630 177.584 0.139 0.000 1.707 309 A CA -0.010 52.126 52.037 0.164 0.000 1.784 309 A CB -0.307 18.848 19.000 0.259 0.000 0.844 309 A HN 0.285 nan 8.150 nan 0.000 0.888 310 P HA -0.138 nan 4.420 nan 0.000 0.221 310 P C 1.707 179.063 177.300 0.094 0.000 1.145 310 P CA 1.912 65.065 63.100 0.089 0.000 0.795 310 P CB 0.298 32.040 31.700 0.070 0.000 0.775 311 A N -0.633 122.251 122.820 0.107 0.000 2.066 311 A HA -0.116 4.201 4.320 -0.005 0.000 0.218 311 A C 2.132 179.725 177.584 0.015 0.000 1.157 311 A CA 1.960 54.038 52.037 0.068 0.000 0.670 311 A CB -1.617 17.400 19.000 0.029 0.000 0.804 311 A HN 0.336 nan 8.150 nan 0.000 0.453 312 T N -3.703 110.865 114.554 0.023 0.000 3.014 312 T HA 0.131 4.478 4.350 -0.005 0.000 0.263 312 T C 1.221 175.917 174.700 -0.007 0.000 1.078 312 T CA 1.066 63.138 62.100 -0.046 0.000 1.135 312 T CB -0.183 68.649 68.868 -0.061 0.000 0.895 312 T HN 0.264 nan 8.240 nan 0.000 0.480 313 S N -0.655 115.065 115.700 0.033 0.000 2.713 313 S HA 0.652 5.119 4.470 -0.005 0.000 0.296 313 S C 0.596 175.220 174.600 0.039 0.000 1.114 313 S CA 0.262 58.487 58.200 0.041 0.000 0.997 313 S CB 0.635 63.870 63.200 0.059 0.000 1.249 313 S HN 1.421 nan 8.310 nan 0.000 0.534 314 G N -0.260 108.564 108.800 0.039 0.000 2.846 314 G HA2 -0.048 3.909 3.960 -0.005 0.000 0.660 314 G HA3 -0.048 3.909 3.960 -0.005 0.000 0.660 314 G C 0.829 175.732 174.900 0.005 0.000 1.464 314 G CA -0.012 45.106 45.100 0.031 0.000 0.891 314 G HN 1.451 nan 8.290 nan 0.000 0.552 315 G N -0.733 108.054 108.800 -0.023 0.000 2.476 315 G HA2 0.307 4.264 3.960 -0.005 0.000 0.218 315 G HA3 0.307 4.264 3.960 -0.005 0.000 0.218 315 G C 2.077 176.885 174.900 -0.153 0.000 1.164 315 G CA 2.496 47.526 45.100 -0.116 0.000 0.768 315 G HN 2.791 nan 8.290 nan 0.000 0.560 316 G N -1.223 107.545 108.800 -0.054 0.000 2.284 316 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.201 316 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.201 316 G C 1.207 176.208 174.900 0.168 0.000 0.998 316 G CA 0.436 45.552 45.100 0.027 0.000 0.651 316 G HN 0.398 nan 8.290 nan 0.000 0.489 317 F N 1.562 121.577 119.950 0.107 0.000 2.126 317 F HA -0.169 4.354 4.527 -0.007 0.000 0.299 317 F C 2.666 178.527 175.800 0.102 0.000 1.096 317 F CA 1.290 59.355 58.000 0.108 0.000 1.255 317 F CB -0.132 38.938 39.000 0.118 0.000 0.997 317 F HN 0.144 nan 8.300 nan 0.000 0.479 318 N N 1.017 119.893 118.700 0.293 0.000 2.149 318 N HA -0.180 4.557 4.740 -0.005 0.000 0.188 318 N C 1.695 177.327 175.510 0.205 0.000 1.019 318 N CA 1.484 54.657 53.050 0.205 0.000 0.857 318 N CB -0.646 37.938 38.487 0.161 0.000 0.997 318 N HN 0.375 nan 8.380 nan 0.000 0.426 319 L N -1.818 119.547 121.223 0.237 0.000 2.492 319 L HA 0.268 4.605 4.340 -0.005 0.000 0.223 319 L C 1.693 178.745 176.870 0.304 0.000 1.132 319 L CA 0.741 55.769 54.840 0.313 0.000 0.850 319 L CB -0.296 41.938 42.059 0.291 0.000 0.966 319 L HN -0.035 nan 8.230 nan 0.000 0.454 320 I N 0.717 121.431 120.570 0.239 0.000 2.113 320 I HA -0.142 4.025 4.170 -0.005 0.000 0.238 320 I C -0.002 176.204 176.117 0.149 0.000 1.070 320 I CA 1.504 62.922 61.300 0.197 0.000 1.332 320 I CB -1.697 36.415 38.000 0.186 0.000 1.044 320 I HN 0.266 nan 8.210 nan 0.000 0.402 321 P HA -0.187 nan 4.420 nan 0.000 0.215 321 P C 1.907 179.232 177.300 0.042 0.000 1.157 321 P CA 1.744 64.880 63.100 0.059 0.000 0.874 321 P CB -0.063 31.663 31.700 0.043 0.000 0.790 322 I N -0.911 119.682 120.570 0.038 0.000 2.208 322 I HA -0.269 3.898 4.170 -0.005 0.000 0.245 322 I C 2.281 178.343 176.117 -0.091 0.000 1.097 322 I CA 1.710 62.942 61.300 -0.112 0.000 1.363 322 I CB -0.770 37.090 38.000 -0.235 0.000 1.051 322 I HN -0.076 nan 8.210 nan 0.000 0.413 323 A N 0.112 123.052 122.820 0.200 0.000 2.016 323 A HA -0.107 4.210 4.320 -0.005 0.000 0.217 323 A C 2.307 179.997 177.584 0.177 0.000 1.162 323 A CA 1.781 54.017 52.037 0.332 0.000 0.662 323 A CB -0.794 18.460 19.000 0.424 0.000 0.812 323 A HN 0.393 nan 8.150 nan 0.000 0.450 324 T N 0.110 114.737 114.554 0.122 0.000 2.985 324 T HA 0.153 4.499 4.350 -0.005 0.000 0.266 324 T C 1.726 176.465 174.700 0.065 0.000 1.076 324 T CA 0.990 63.146 62.100 0.093 0.000 1.135 324 T CB -0.147 68.762 68.868 0.068 0.000 0.890 324 T HN 0.493 nan 8.240 nan 0.000 0.480 325 A N 0.900 123.739 122.820 0.032 0.000 2.302 325 A HA 0.542 4.859 4.320 -0.005 0.000 0.219 325 A C 1.784 179.370 177.584 0.003 0.000 1.243 325 A CA 0.319 52.360 52.037 0.007 0.000 0.856 325 A CB -1.124 17.862 19.000 -0.023 0.000 0.893 325 A HN 0.604 nan 8.150 nan 0.000 0.491 326 G N 0.115 108.935 108.800 0.034 0.000 2.341 326 G HA2 -0.324 3.632 3.960 -0.005 0.000 0.292 326 G HA3 -0.324 3.632 3.960 -0.005 0.000 0.292 326 G C 0.409 175.306 174.900 -0.005 0.000 1.021 326 G CA 0.696 45.822 45.100 0.043 0.000 0.905 326 G HN 0.718 nan 8.290 nan 0.000 0.508 327 N N -1.238 117.404 118.700 -0.096 0.000 2.336 327 N HA 0.251 4.988 4.740 -0.005 0.000 0.189 327 N C -0.165 175.184 175.510 -0.268 0.000 1.113 327 N CA -0.236 52.694 53.050 -0.200 0.000 0.858 327 N CB 0.189 38.500 38.487 -0.294 0.000 0.970 327 N HN 0.340 nan 8.380 nan 0.000 0.471 328 F N 0.778 120.753 119.950 0.041 0.000 2.458 328 F HA 0.279 4.800 4.527 -0.011 0.000 0.330 328 F C 1.029 176.849 175.800 0.033 0.000 1.082 328 F CA -1.372 56.655 58.000 0.044 0.000 0.995 328 F CB 1.077 40.115 39.000 0.064 0.000 1.170 328 F HN -0.156 nan 8.300 nan 0.000 0.478 329 S N 1.869 117.714 115.700 0.242 0.000 2.600 329 S HA 0.124 4.591 4.470 -0.005 0.000 0.265 329 S C 1.071 175.742 174.600 0.118 0.000 1.325 329 S CA -0.691 57.587 58.200 0.131 0.000 1.002 329 S CB 0.614 63.868 63.200 0.091 0.000 0.921 329 S HN 0.816 nan 8.310 nan 0.000 0.554 330 M N 2.006 121.644 119.600 0.064 0.000 2.279 330 M HA 0.088 4.564 4.480 -0.005 0.000 0.264 330 M C 1.719 178.045 176.300 0.045 0.000 1.062 330 M CA 1.997 57.320 55.300 0.039 0.000 1.099 330 M CB -1.176 31.427 32.600 0.005 0.000 1.394 330 M HN 0.891 nan 8.290 nan 0.000 0.426 331 G N 0.085 108.916 108.800 0.051 0.000 2.464 331 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.214 331 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.214 331 G C 1.375 176.328 174.900 0.088 0.000 1.218 331 G CA 0.960 46.093 45.100 0.055 0.000 0.794 331 G HN 0.474 nan 8.290 nan 0.000 0.542 332 M N 0.448 120.099 119.600 0.085 0.000 2.255 332 M HA 0.037 4.514 4.480 -0.005 0.000 0.259 332 M C 2.242 178.568 176.300 0.042 0.000 1.071 332 M CA 1.075 56.430 55.300 0.092 0.000 1.074 332 M CB -0.374 32.306 32.600 0.134 0.000 1.384 332 M HN 0.203 nan 8.290 nan 0.000 0.415 333 L N -2.119 119.125 121.223 0.036 0.000 2.044 333 L HA -0.149 4.187 4.340 -0.005 0.000 0.205 333 L C 2.205 179.106 176.870 0.051 0.000 1.075 333 L CA 0.781 55.618 54.840 -0.005 0.000 0.747 333 L CB -0.695 41.380 42.059 0.027 0.000 0.903 333 L HN 0.069 nan 8.230 nan 0.000 0.435 334 V N -0.312 119.648 119.914 0.077 0.000 2.515 334 V HA -0.310 3.807 4.120 -0.005 0.000 0.250 334 V C 2.159 178.360 176.094 0.178 0.000 1.058 334 V CA 1.734 64.098 62.300 0.107 0.000 1.064 334 V CB -0.482 31.386 31.823 0.075 0.000 0.675 334 V HN 0.346 nan 8.190 nan 0.000 0.461 335 F N 0.731 120.699 119.950 0.029 0.000 2.051 335 F HA -0.200 4.328 4.527 0.002 0.000 0.296 335 F C 2.172 177.985 175.800 0.021 0.000 1.122 335 F CA 2.051 60.065 58.000 0.024 0.000 1.201 335 F CB -0.209 38.792 39.000 0.002 0.000 0.978 335 F HN 0.044 nan 8.300 nan 0.000 0.472 336 I N -0.394 120.150 120.570 -0.044 0.000 2.248 336 I HA -0.326 3.841 4.170 -0.005 0.000 0.248 336 I C 2.288 178.339 176.117 -0.111 0.000 1.107 336 I CA 1.416 62.605 61.300 -0.185 0.000 1.373 336 I CB -0.633 37.270 38.000 -0.162 0.000 1.055 336 I HN 0.247 nan 8.210 nan 0.000 0.418 337 F N 0.983 120.843 119.950 -0.151 0.000 2.102 337 F HA -0.180 4.343 4.527 -0.006 0.000 0.298 337 F C 2.323 178.074 175.800 -0.081 0.000 1.105 337 F CA 1.521 59.455 58.000 -0.110 0.000 1.239 337 F CB -0.376 38.562 39.000 -0.104 0.000 0.991 337 F HN -0.243 nan 8.300 nan 0.000 0.474 338 V N 0.269 120.148 119.914 -0.059 0.000 2.244 338 V HA -0.259 3.858 4.120 -0.005 0.000 0.244 338 V C 2.726 178.695 176.094 -0.209 0.000 1.042 338 V CA 1.795 64.025 62.300 -0.117 0.000 1.006 338 V CB -1.447 30.364 31.823 -0.021 0.000 0.641 338 V HN 0.428 nan 8.190 nan 0.000 0.446 339 A N -0.551 122.059 122.820 -0.350 0.000 1.997 339 A HA -0.285 4.032 4.320 -0.005 0.000 0.221 339 A C 2.359 179.813 177.584 -0.216 0.000 1.172 339 A CA 2.167 53.982 52.037 -0.370 0.000 0.645 339 A CB -0.483 18.090 19.000 -0.711 0.000 0.813 339 A HN 0.533 nan 8.150 nan 0.000 0.454 340 R N -1.472 118.902 120.500 -0.211 0.000 2.105 340 R HA 0.072 4.409 4.340 -0.005 0.000 0.214 340 R C 2.085 178.333 176.300 -0.086 0.000 1.091 340 R CA 0.945 56.965 56.100 -0.134 0.000 1.007 340 R CB -0.420 29.801 30.300 -0.132 0.000 0.912 340 R HN 0.368 nan 8.270 nan 0.000 0.450 341 V N 2.005 121.821 119.914 -0.163 0.000 2.278 341 V HA -0.320 3.797 4.120 -0.005 0.000 0.251 341 V C 2.306 178.456 176.094 0.093 0.000 1.062 341 V CA 1.958 64.278 62.300 0.033 0.000 1.038 341 V CB -0.407 31.429 31.823 0.022 0.000 0.646 341 V HN 0.269 nan 8.190 nan 0.000 0.447 342 I N 0.578 121.145 120.570 -0.006 0.000 2.142 342 I HA -0.252 3.914 4.170 -0.005 0.000 0.240 342 I C 2.720 178.852 176.117 0.024 0.000 1.078 342 I CA 2.208 63.502 61.300 -0.009 0.000 1.343 342 I CB -0.741 37.230 38.000 -0.048 0.000 1.046 342 I HN 0.528 nan 8.210 nan 0.000 0.405 343 T N -2.912 111.650 114.554 0.013 0.000 2.951 343 T HA -0.095 4.252 4.350 -0.005 0.000 0.268 343 T C 1.758 176.511 174.700 0.087 0.000 1.073 343 T CA 1.523 63.649 62.100 0.043 0.000 1.134 343 T CB -0.657 68.226 68.868 0.024 0.000 0.884 343 T HN 0.219 nan 8.240 nan 0.000 0.479 344 T N 2.455 117.071 114.554 0.103 0.000 2.668 344 T HA 0.119 4.466 4.350 -0.005 0.000 0.262 344 T C 1.888 176.713 174.700 0.208 0.000 1.045 344 T CA 1.246 63.442 62.100 0.160 0.000 1.152 344 T CB -0.531 68.455 68.868 0.198 0.000 0.864 344 T HN 0.272 nan 8.240 nan 0.000 0.419 345 L N 0.284 121.618 121.223 0.184 0.000 1.956 345 L HA -0.139 4.197 4.340 -0.005 0.000 0.216 345 L C 2.536 179.504 176.870 0.164 0.000 1.073 345 L CA 1.125 56.056 54.840 0.152 0.000 0.762 345 L CB -0.734 41.373 42.059 0.080 0.000 0.889 345 L HN 0.187 nan 8.230 nan 0.000 0.433 346 L N -0.603 120.691 121.223 0.119 0.000 2.051 346 L HA -0.320 4.017 4.340 -0.005 0.000 0.214 346 L C 2.582 179.554 176.870 0.170 0.000 1.076 346 L CA 1.835 56.745 54.840 0.117 0.000 0.758 346 L CB -0.738 41.372 42.059 0.084 0.000 0.890 346 L HN 0.398 nan 8.230 nan 0.000 0.433 347 C N -2.357 117.058 119.300 0.192 0.000 2.464 347 C HA -0.079 4.378 4.460 -0.005 0.000 0.278 347 C C 2.521 177.673 174.990 0.270 0.000 1.375 347 C CA 0.312 59.464 59.018 0.223 0.000 1.761 347 C CB -0.829 27.025 27.740 0.190 0.000 1.944 347 C HN 0.611 nan 8.230 nan 0.000 0.509 348 F N 1.042 121.069 119.950 0.128 0.000 2.419 348 F HA 0.088 4.612 4.527 -0.005 0.000 0.283 348 F C 2.367 178.249 175.800 0.137 0.000 1.044 348 F CA 1.255 59.331 58.000 0.125 0.000 1.376 348 F CB -0.504 38.569 39.000 0.122 0.000 1.131 348 F HN -0.070 nan 8.300 nan 0.000 0.585 349 S N 0.066 115.891 115.700 0.209 0.000 2.440 349 S HA -0.204 4.263 4.470 -0.005 0.000 0.238 349 S C 2.079 176.731 174.600 0.086 0.000 1.010 349 S CA 1.376 59.634 58.200 0.096 0.000 0.972 349 S CB -0.787 62.492 63.200 0.133 0.000 0.774 349 S HN 0.587 nan 8.310 nan 0.000 0.501 350 S N 0.478 116.273 115.700 0.158 0.000 2.522 350 S HA 0.265 4.732 4.470 -0.005 0.000 0.227 350 S C 1.553 176.435 174.600 0.471 0.000 0.986 350 S CA 0.900 59.274 58.200 0.289 0.000 0.929 350 S CB -0.190 63.212 63.200 0.337 0.000 0.769 350 S HN 0.795 nan 8.310 nan 0.000 0.529 351 G N 0.481 109.410 108.800 0.215 0.000 2.176 351 G HA2 -0.063 3.894 3.960 -0.005 0.000 0.232 351 G HA3 -0.063 3.894 3.960 -0.005 0.000 0.232 351 G C 0.296 175.136 174.900 -0.101 0.000 0.986 351 G CA -0.052 45.137 45.100 0.148 0.000 0.643 351 G HN 1.302 nan 8.290 nan 0.000 0.522 352 A N 0.976 123.686 122.820 -0.183 0.000 2.520 352 A HA 0.572 4.889 4.320 -0.005 0.000 0.235 352 A C -1.511 175.903 177.584 -0.284 0.000 1.065 352 A CA -0.050 51.650 52.037 -0.562 0.000 0.764 352 A CB 0.058 18.795 19.000 -0.439 0.000 1.002 352 A HN 0.242 nan 8.150 nan 0.000 0.502 353 P HA 0.483 nan 4.420 nan 0.000 0.276 353 P C 0.098 177.385 177.300 -0.023 0.000 1.243 353 P CA 0.733 63.761 63.100 -0.121 0.000 0.768 353 P CB 0.896 32.537 31.700 -0.099 0.000 0.856 354 G N 1.609 110.436 108.800 0.043 0.000 2.318 354 G HA2 0.414 4.370 3.960 -0.005 0.000 0.302 354 G HA3 0.414 4.370 3.960 -0.005 0.000 0.302 354 G C -0.410 174.629 174.900 0.232 0.000 1.633 354 G CA -0.381 44.784 45.100 0.107 0.000 0.965 354 G HN 0.580 nan 8.290 nan 0.000 0.698 355 G N -0.831 108.085 108.800 0.194 0.000 2.634 355 G HA2 0.510 4.466 3.960 -0.005 0.000 0.255 355 G HA3 0.510 4.466 3.960 -0.005 0.000 0.255 355 G C 0.856 175.891 174.900 0.226 0.000 1.205 355 G CA -0.098 45.163 45.100 0.269 0.000 0.884 355 G HN 1.137 nan 8.290 nan 0.000 0.549 356 I N -0.078 120.539 120.570 0.078 0.000 4.082 356 I HA 0.222 4.389 4.170 -0.005 0.000 0.337 356 I C 1.475 177.574 176.117 -0.030 0.000 1.352 356 I CA -0.400 60.772 61.300 -0.214 0.000 1.097 356 I CB 0.014 37.436 38.000 -0.963 0.000 1.048 356 I HN 0.553 nan 8.210 nan 0.000 0.393 357 F N 1.831 121.773 119.950 -0.013 0.000 2.026 357 F HA -0.256 4.267 4.527 -0.005 0.000 0.296 357 F C 2.570 178.401 175.800 0.050 0.000 1.133 357 F CA 2.475 60.498 58.000 0.039 0.000 1.188 357 F CB -0.378 38.730 39.000 0.180 0.000 0.968 357 F HN 0.118 nan 8.300 nan 0.000 0.476 358 A N 0.198 123.233 122.820 0.358 0.000 1.883 358 A HA -0.167 4.150 4.320 -0.005 0.000 0.217 358 A C -0.330 177.242 177.584 -0.020 0.000 1.186 358 A CA 2.076 54.204 52.037 0.151 0.000 0.624 358 A CB -2.220 16.732 19.000 -0.080 0.000 0.822 358 A HN 0.326 nan 8.150 nan 0.000 0.444 359 P HA -0.099 nan 4.420 nan 0.000 0.225 359 P C 1.455 178.721 177.300 -0.056 0.000 1.148 359 P CA 1.065 64.143 63.100 -0.037 0.000 0.779 359 P CB -0.114 31.584 31.700 -0.003 0.000 0.780 360 M N -1.974 117.568 119.600 -0.097 0.000 2.334 360 M HA -0.032 4.444 4.480 -0.005 0.000 0.266 360 M C 1.890 178.116 176.300 -0.124 0.000 1.082 360 M CA 1.250 56.447 55.300 -0.172 0.000 1.141 360 M CB -0.568 31.866 32.600 -0.277 0.000 1.380 360 M HN -0.043 nan 8.290 nan 0.000 0.440 361 L N -0.052 121.119 121.223 -0.087 0.000 1.989 361 L HA -0.198 4.139 4.340 -0.005 0.000 0.211 361 L C 2.837 179.735 176.870 0.047 0.000 1.071 361 L CA 1.488 56.314 54.840 -0.023 0.000 0.749 361 L CB -0.947 41.164 42.059 0.087 0.000 0.890 361 L HN 0.285 nan 8.230 nan 0.000 0.431 362 A N -0.050 122.814 122.820 0.074 0.000 1.908 362 A HA -0.208 4.108 4.320 -0.005 0.000 0.218 362 A C 2.274 179.915 177.584 0.095 0.000 1.181 362 A CA 1.648 53.742 52.037 0.096 0.000 0.627 362 A CB -0.788 18.254 19.000 0.070 0.000 0.818 362 A HN 0.372 nan 8.150 nan 0.000 0.445 363 L N -1.009 120.250 121.223 0.060 0.000 2.017 363 L HA -0.133 4.204 4.340 -0.005 0.000 0.208 363 L C 2.845 179.866 176.870 0.251 0.000 1.073 363 L CA 1.197 56.112 54.840 0.124 0.000 0.745 363 L CB -0.749 41.296 42.059 -0.024 0.000 0.894 363 L HN 0.517 nan 8.230 nan 0.000 0.432 364 G N -1.263 107.654 108.800 0.195 0.000 2.402 364 G HA2 -0.212 3.745 3.960 -0.005 0.000 0.216 364 G HA3 -0.212 3.745 3.960 -0.005 0.000 0.216 364 G C 1.527 176.567 174.900 0.232 0.000 1.162 364 G CA 1.098 46.382 45.100 0.307 0.000 0.777 364 G HN 0.248 nan 8.290 nan 0.000 0.539 365 T N 1.033 115.665 114.554 0.130 0.000 2.580 365 T HA -0.183 4.164 4.350 -0.005 0.000 0.265 365 T C 2.519 177.308 174.700 0.147 0.000 1.063 365 T CA 1.671 63.846 62.100 0.126 0.000 1.170 365 T CB -0.547 68.394 68.868 0.123 0.000 0.863 365 T HN 0.024 nan 8.240 nan 0.000 0.418 366 V N 1.518 121.520 119.914 0.147 0.000 2.252 366 V HA -0.180 3.937 4.120 -0.005 0.000 0.249 366 V C 2.443 178.546 176.094 0.016 0.000 1.056 366 V CA 1.862 64.230 62.300 0.113 0.000 1.022 366 V CB -0.799 31.109 31.823 0.142 0.000 0.641 366 V HN 0.329 nan 8.190 nan 0.000 0.445 367 L N 1.095 122.276 121.223 -0.069 0.000 1.971 367 L HA -0.126 4.210 4.340 -0.005 0.000 0.215 367 L C 2.421 179.239 176.870 -0.086 0.000 1.072 367 L CA 2.700 57.324 54.840 -0.360 0.000 0.758 367 L CB -1.445 40.256 42.059 -0.598 0.000 0.889 367 L HN 0.302 nan 8.230 nan 0.000 0.433 368 G N -1.953 106.931 108.800 0.140 0.000 2.476 368 G HA2 -0.325 3.632 3.960 -0.005 0.000 0.218 368 G HA3 -0.325 3.632 3.960 -0.005 0.000 0.218 368 G C 1.398 176.446 174.900 0.248 0.000 1.164 368 G CA 1.518 46.767 45.100 0.249 0.000 0.768 368 G HN 0.489 nan 8.290 nan 0.000 0.560 369 T N 2.013 116.676 114.554 0.182 0.000 2.570 369 T HA -0.179 4.168 4.350 -0.005 0.000 0.266 369 T C 2.790 177.549 174.700 0.098 0.000 1.071 369 T CA 2.339 64.535 62.100 0.161 0.000 1.172 369 T CB -0.816 68.143 68.868 0.152 0.000 0.864 369 T HN 0.463 nan 8.240 nan 0.000 0.421 370 A N 0.986 123.829 122.820 0.037 0.000 1.927 370 A HA -0.161 4.155 4.320 -0.005 0.000 0.220 370 A C 2.051 179.609 177.584 -0.044 0.000 1.185 370 A CA 2.073 54.094 52.037 -0.027 0.000 0.639 370 A CB -1.175 17.765 19.000 -0.099 0.000 0.820 370 A HN 0.494 nan 8.150 nan 0.000 0.451 371 F N 0.847 120.702 119.950 -0.158 0.000 2.069 371 F HA -0.049 4.476 4.527 -0.004 0.000 0.298 371 F C 2.409 178.015 175.800 -0.323 0.000 1.113 371 F CA 1.839 59.706 58.000 -0.221 0.000 1.214 371 F CB -0.867 38.021 39.000 -0.186 0.000 0.978 371 F HN 0.219 nan 8.300 nan 0.000 0.474 372 G N 0.727 109.432 108.800 -0.158 0.000 2.491 372 G HA2 -0.324 3.633 3.960 -0.005 0.000 0.218 372 G HA3 -0.324 3.633 3.960 -0.005 0.000 0.218 372 G C 1.688 176.433 174.900 -0.258 0.000 1.180 372 G CA 1.274 46.176 45.100 -0.329 0.000 0.774 372 G HN 0.392 nan 8.290 nan 0.000 0.562 373 M N 0.005 119.532 119.600 -0.120 0.000 2.103 373 M HA -0.164 4.313 4.480 -0.005 0.000 0.255 373 M C 2.697 178.891 176.300 -0.176 0.000 1.074 373 M CA 1.437 56.677 55.300 -0.100 0.000 1.090 373 M CB -0.766 31.803 32.600 -0.051 0.000 1.325 373 M HN 0.171 nan 8.290 nan 0.000 0.403 374 V N 0.158 119.911 119.914 -0.269 0.000 2.358 374 V HA -0.200 3.917 4.120 -0.005 0.000 0.246 374 V C 2.689 178.572 176.094 -0.353 0.000 1.047 374 V CA 1.810 63.927 62.300 -0.305 0.000 1.035 374 V CB -1.320 30.291 31.823 -0.353 0.000 0.658 374 V HN 0.523 nan 8.190 nan 0.000 0.452 375 A N -0.166 122.340 122.820 -0.523 0.000 1.940 375 A HA -0.180 4.137 4.320 -0.005 0.000 0.219 375 A C 2.425 179.962 177.584 -0.079 0.000 1.176 375 A CA 2.106 53.905 52.037 -0.395 0.000 0.631 375 A CB -0.738 17.728 19.000 -0.891 0.000 0.814 375 A HN 0.323 nan 8.150 nan 0.000 0.446 376 V N 0.701 120.537 119.914 -0.130 0.000 2.343 376 V HA -0.292 3.825 4.120 -0.005 0.000 0.247 376 V C 2.629 178.687 176.094 -0.061 0.000 1.051 376 V CA 2.481 64.764 62.300 -0.029 0.000 1.036 376 V CB -0.682 31.127 31.823 -0.022 0.000 0.654 376 V HN 0.940 nan 8.190 nan 0.000 0.451 377 E N -0.008 120.116 120.200 -0.127 0.000 2.158 377 E HA -0.121 4.226 4.350 -0.005 0.000 0.191 377 E C 2.012 178.464 176.600 -0.246 0.000 0.982 377 E CA 0.951 57.259 56.400 -0.154 0.000 0.823 377 E CB -0.263 29.351 29.700 -0.144 0.000 0.766 377 E HN 0.582 nan 8.360 nan 0.000 0.468 378 L N -0.267 120.728 121.223 -0.381 0.000 2.395 378 L HA 0.106 4.442 4.340 -0.005 0.000 0.218 378 L C 0.206 176.438 176.870 -1.064 0.000 1.130 378 L CA 0.387 54.768 54.840 -0.764 0.000 0.826 378 L CB 0.018 41.437 42.059 -1.067 0.000 0.941 378 L HN 0.110 nan 8.230 nan 0.000 0.451 379 F N -0.932 118.941 119.950 -0.129 0.000 2.794 379 F HA 0.293 4.817 4.527 -0.005 0.000 0.353 379 F C -1.726 173.974 175.800 -0.166 0.000 1.371 379 F CA -1.430 56.455 58.000 -0.193 0.000 1.173 379 F CB 0.425 39.303 39.000 -0.204 0.000 1.693 379 F HN -0.214 nan 8.300 nan 0.000 0.606 380 P HA -0.229 nan 4.420 nan 0.000 0.221 380 P C 1.241 178.425 177.300 -0.193 0.000 1.145 380 P CA 1.332 64.361 63.100 -0.119 0.000 0.795 380 P CB 0.269 31.890 31.700 -0.133 0.000 0.775 381 Q N -0.925 118.801 119.800 -0.124 0.000 2.472 381 Q HA -0.113 4.224 4.340 -0.005 0.000 0.208 381 Q C 1.244 177.334 176.000 0.150 0.000 0.958 381 Q CA 0.957 56.722 55.803 -0.064 0.000 0.932 381 Q CB -0.915 27.780 28.738 -0.071 0.000 1.007 381 Q HN 0.418 nan 8.270 nan 0.000 0.508 382 Y N 0.053 120.443 120.300 0.150 0.000 2.457 382 Y HA 0.071 4.618 4.550 -0.006 0.000 0.263 382 Y C -0.202 175.847 175.900 0.249 0.000 1.164 382 Y CA -0.451 57.764 58.100 0.191 0.000 1.274 382 Y CB 0.191 38.721 38.460 0.117 0.000 1.097 382 Y HN 0.281 nan 8.280 nan 0.000 0.523 383 H N -0.090 119.115 119.070 0.225 0.000 2.655 383 H HA -0.189 4.365 4.556 -0.004 0.000 0.313 383 H C -0.138 175.281 175.328 0.150 0.000 1.141 383 H CA 0.220 56.357 56.048 0.148 0.000 1.138 383 H CB -2.095 27.734 29.762 0.112 0.000 1.446 383 H HN 0.280 nan 8.280 nan 0.000 0.415 384 L N 0.037 121.404 121.223 0.241 0.000 2.476 384 L HA 0.172 4.508 4.340 -0.005 0.000 0.264 384 L C 1.031 178.014 176.870 0.190 0.000 1.224 384 L CA 0.477 55.462 54.840 0.242 0.000 0.821 384 L CB 0.507 42.737 42.059 0.284 0.000 1.101 384 L HN 0.452 nan 8.230 nan 0.000 0.488 385 E N -0.135 120.189 120.200 0.207 0.000 2.241 385 E HA 0.373 4.720 4.350 -0.005 0.000 0.263 385 E C 0.125 176.866 176.600 0.235 0.000 0.882 385 E CA -0.383 56.115 56.400 0.164 0.000 0.769 385 E CB 1.869 31.638 29.700 0.116 0.000 1.185 385 E HN 0.644 nan 8.360 nan 0.000 0.415 386 A N 3.807 126.747 122.820 0.201 0.000 1.978 386 A HA -0.138 4.178 4.320 -0.005 0.000 0.220 386 A C 1.922 179.675 177.584 0.281 0.000 1.170 386 A CA 1.910 54.098 52.037 0.252 0.000 0.636 386 A CB -0.952 18.131 19.000 0.137 0.000 0.810 386 A HN 0.823 nan 8.150 nan 0.000 0.448 387 G N -0.112 108.793 108.800 0.176 0.000 2.503 387 G HA2 -0.352 3.604 3.960 -0.005 0.000 0.221 387 G HA3 -0.352 3.604 3.960 -0.005 0.000 0.221 387 G C 1.768 176.732 174.900 0.107 0.000 1.131 387 G CA 2.339 47.515 45.100 0.128 0.000 0.756 387 G HN 0.776 nan 8.290 nan 0.000 0.572 388 T N -1.303 113.302 114.554 0.085 0.000 2.788 388 T HA -0.079 4.268 4.350 -0.005 0.000 0.268 388 T C 2.104 176.780 174.700 -0.040 0.000 1.044 388 T CA 1.322 63.394 62.100 -0.047 0.000 1.139 388 T CB -0.470 68.311 68.868 -0.145 0.000 0.867 388 T HN 0.203 nan 8.240 nan 0.000 0.454 389 F N 2.097 122.187 119.950 0.233 0.000 2.259 389 F HA 0.331 4.855 4.527 -0.005 0.000 0.298 389 F C 2.964 178.864 175.800 0.166 0.000 1.088 389 F CA 0.461 58.623 58.000 0.271 0.000 1.358 389 F CB -0.803 38.352 39.000 0.257 0.000 1.040 389 F HN 0.255 nan 8.300 nan 0.000 0.505 390 A N 0.439 123.425 122.820 0.276 0.000 1.908 390 A HA -0.155 4.162 4.320 -0.005 0.000 0.218 390 A C 2.230 179.865 177.584 0.084 0.000 1.181 390 A CA 1.462 53.603 52.037 0.173 0.000 0.627 390 A CB -0.776 18.314 19.000 0.150 0.000 0.818 390 A HN 0.284 nan 8.150 nan 0.000 0.445 391 I N -0.350 120.242 120.570 0.036 0.000 2.439 391 I HA -0.169 3.998 4.170 -0.005 0.000 0.251 391 I C 2.826 178.886 176.117 -0.095 0.000 1.139 391 I CA 1.314 62.590 61.300 -0.041 0.000 1.438 391 I CB -1.311 36.647 38.000 -0.070 0.000 1.085 391 I HN 0.374 nan 8.210 nan 0.000 0.427 392 A N 0.614 123.384 122.820 -0.083 0.000 1.969 392 A HA -0.018 4.299 4.320 -0.005 0.000 0.218 392 A C 2.362 179.847 177.584 -0.166 0.000 1.169 392 A CA 1.620 53.576 52.037 -0.136 0.000 0.635 392 A CB -0.960 18.016 19.000 -0.039 0.000 0.810 392 A HN 0.425 nan 8.150 nan 0.000 0.445 393 G N -1.405 107.339 108.800 -0.093 0.000 2.683 393 G HA2 0.037 3.994 3.960 -0.005 0.000 0.213 393 G HA3 0.037 3.994 3.960 -0.005 0.000 0.213 393 G C 1.446 176.161 174.900 -0.308 0.000 1.142 393 G CA 0.677 45.631 45.100 -0.243 0.000 0.793 393 G HN 0.436 nan 8.290 nan 0.000 0.534 394 M N 1.041 120.545 119.600 -0.159 0.000 2.080 394 M HA -0.000 4.476 4.480 -0.005 0.000 0.260 394 M C 2.183 178.352 176.300 -0.219 0.000 1.068 394 M CA 1.903 57.127 55.300 -0.128 0.000 1.109 394 M CB -0.070 32.482 32.600 -0.080 0.000 1.342 394 M HN 0.184 nan 8.290 nan 0.000 0.405 395 G N -1.471 107.167 108.800 -0.270 0.000 3.284 395 G HA2 0.356 4.312 3.960 -0.005 0.000 0.236 395 G HA3 0.356 4.312 3.960 -0.005 0.000 0.236 395 G C 1.076 175.745 174.900 -0.386 0.000 1.158 395 G CA 0.480 45.403 45.100 -0.295 0.000 0.774 395 G HN 0.579 nan 8.290 nan 0.000 0.545 396 A N 0.275 122.733 122.820 -0.604 0.000 1.903 396 A HA 0.240 4.556 4.320 -0.005 0.000 0.213 396 A C 2.131 179.352 177.584 -0.605 0.000 1.185 396 A CA 0.480 52.005 52.037 -0.854 0.000 0.628 396 A CB -0.300 17.629 19.000 -1.786 0.000 0.830 396 A HN 0.337 nan 8.150 nan 0.000 0.446 397 L N -0.249 120.715 121.223 -0.432 0.000 2.017 397 L HA -0.132 4.204 4.340 -0.005 0.000 0.208 397 L C 2.466 179.233 176.870 -0.172 0.000 1.073 397 L CA 1.430 56.255 54.840 -0.024 0.000 0.745 397 L CB -0.437 41.648 42.059 0.043 0.000 0.894 397 L HN 0.413 nan 8.230 nan 0.000 0.432 398 L N -0.363 120.684 121.223 -0.293 0.000 2.089 398 L HA -0.282 4.055 4.340 -0.005 0.000 0.213 398 L C 2.768 179.495 176.870 -0.238 0.000 1.079 398 L CA 1.431 56.056 54.840 -0.358 0.000 0.758 398 L CB -0.606 41.161 42.059 -0.485 0.000 0.891 398 L HN 0.362 nan 8.230 nan 0.000 0.433 399 A N -0.428 122.264 122.820 -0.214 0.000 1.855 399 A HA -0.141 4.176 4.320 -0.005 0.000 0.215 399 A C 2.389 179.910 177.584 -0.105 0.000 1.191 399 A CA 1.765 53.711 52.037 -0.153 0.000 0.613 399 A CB -0.616 18.280 19.000 -0.174 0.000 0.829 399 A HN 0.435 nan 8.150 nan 0.000 0.442 400 A N -1.685 121.089 122.820 -0.076 0.000 2.072 400 A HA 0.183 4.500 4.320 -0.005 0.000 0.216 400 A C 2.247 179.806 177.584 -0.041 0.000 1.156 400 A CA 1.622 53.641 52.037 -0.030 0.000 0.701 400 A CB -0.280 18.750 19.000 0.051 0.000 0.816 400 A HN 0.402 nan 8.150 nan 0.000 0.458 401 S N -0.982 114.681 115.700 -0.061 0.000 2.475 401 S HA 0.270 4.737 4.470 -0.005 0.000 0.224 401 S C 1.459 176.002 174.600 -0.094 0.000 1.042 401 S CA 0.345 58.508 58.200 -0.060 0.000 0.935 401 S CB -0.011 63.170 63.200 -0.031 0.000 0.801 401 S HN 0.486 nan 8.310 nan 0.000 0.509 402 I N 0.632 121.127 120.570 -0.126 0.000 4.035 402 I HA 0.184 4.351 4.170 -0.005 0.000 0.321 402 I C -0.079 176.021 176.117 -0.028 0.000 1.289 402 I CA 0.205 61.441 61.300 -0.108 0.000 1.236 402 I CB 0.176 38.081 38.000 -0.158 0.000 1.076 402 I HN 0.097 nan 8.210 nan 0.000 0.418 403 R N 0.802 121.273 120.500 -0.048 0.000 3.531 403 R HA -0.164 4.172 4.340 -0.005 0.000 0.280 403 R C 0.260 176.552 176.300 -0.013 0.000 1.130 403 R CA 0.768 56.846 56.100 -0.036 0.000 0.757 403 R CB -2.768 27.517 30.300 -0.026 0.000 1.218 403 R HN 0.397 nan 8.270 nan 0.000 0.454 404 A N 0.175 122.992 122.820 -0.005 0.000 3.041 404 A HA 0.404 4.721 4.320 -0.005 0.000 0.307 404 A C -0.789 176.797 177.584 0.004 0.000 1.116 404 A CA -0.874 51.189 52.037 0.042 0.000 1.001 404 A CB 0.483 19.579 19.000 0.161 0.000 1.112 404 A HN 0.048 nan 8.150 nan 0.000 0.556 405 P HA -0.220 nan 4.420 nan 0.000 0.214 405 P C 1.644 178.919 177.300 -0.042 0.000 1.163 405 P CA 0.861 63.922 63.100 -0.064 0.000 0.889 405 P CB 0.159 31.817 31.700 -0.070 0.000 0.790 406 L N -0.111 121.099 121.223 -0.021 0.000 2.051 406 L HA -0.153 4.183 4.340 -0.005 0.000 0.214 406 L C 2.336 179.213 176.870 0.011 0.000 1.076 406 L CA 2.276 57.111 54.840 -0.008 0.000 0.758 406 L CB -1.905 40.154 42.059 -0.001 0.000 0.890 406 L HN -0.019 nan 8.230 nan 0.000 0.433 407 T N -0.856 113.727 114.554 0.049 0.000 2.770 407 T HA -0.053 4.294 4.350 -0.005 0.000 0.263 407 T C 1.673 176.411 174.700 0.063 0.000 1.039 407 T CA 1.118 63.279 62.100 0.102 0.000 1.142 407 T CB -0.736 68.274 68.868 0.236 0.000 0.868 407 T HN 0.579 nan 8.240 nan 0.000 0.435 408 G N 1.669 110.476 108.800 0.012 0.000 2.480 408 G HA2 -0.178 3.779 3.960 -0.005 0.000 0.216 408 G HA3 -0.178 3.779 3.960 -0.005 0.000 0.216 408 G C 1.517 176.364 174.900 -0.088 0.000 1.200 408 G CA 0.764 45.821 45.100 -0.073 0.000 0.782 408 G HN 0.484 nan 8.290 nan 0.000 0.554 409 I N 0.584 121.102 120.570 -0.087 0.000 2.113 409 I HA -0.262 3.904 4.170 -0.005 0.000 0.242 409 I C 2.700 178.784 176.117 -0.056 0.000 1.057 409 I CA 1.308 62.557 61.300 -0.084 0.000 1.314 409 I CB -0.252 37.704 38.000 -0.074 0.000 1.022 409 I HN 0.158 nan 8.210 nan 0.000 0.408 410 I N -0.294 120.257 120.570 -0.031 0.000 2.546 410 I HA -0.237 3.930 4.170 -0.005 0.000 0.255 410 I C 2.349 178.442 176.117 -0.040 0.000 1.163 410 I CA 0.630 61.917 61.300 -0.021 0.000 1.457 410 I CB -0.078 37.917 38.000 -0.007 0.000 1.092 410 I HN 0.235 nan 8.210 nan 0.000 0.434 411 L N 0.205 121.396 121.223 -0.053 0.000 2.027 411 L HA -0.144 4.193 4.340 -0.005 0.000 0.206 411 L C 2.382 179.172 176.870 -0.133 0.000 1.074 411 L CA 1.792 56.571 54.840 -0.101 0.000 0.745 411 L CB -0.364 41.623 42.059 -0.120 0.000 0.898 411 L HN -0.047 nan 8.230 nan 0.000 0.433 412 V N -0.652 119.187 119.914 -0.125 0.000 2.307 412 V HA -0.279 3.837 4.120 -0.005 0.000 0.245 412 V C 2.505 178.547 176.094 -0.086 0.000 1.045 412 V CA 1.730 63.958 62.300 -0.121 0.000 1.024 412 V CB -0.551 31.196 31.823 -0.126 0.000 0.651 412 V HN 0.456 nan 8.190 nan 0.000 0.449 413 L N 0.216 121.404 121.223 -0.059 0.000 1.978 413 L HA -0.278 4.059 4.340 -0.005 0.000 0.218 413 L C 2.501 179.354 176.870 -0.029 0.000 1.075 413 L CA 2.236 57.064 54.840 -0.020 0.000 0.767 413 L CB -0.607 41.463 42.059 0.018 0.000 0.890 413 L HN 0.356 nan 8.230 nan 0.000 0.434 414 E N -1.402 118.774 120.200 -0.041 0.000 2.267 414 E HA -0.229 4.118 4.350 -0.005 0.000 0.197 414 E C 1.969 178.539 176.600 -0.050 0.000 0.998 414 E CA 1.207 57.582 56.400 -0.041 0.000 0.830 414 E CB -0.072 29.602 29.700 -0.044 0.000 0.751 414 E HN 0.566 nan 8.360 nan 0.000 0.491 415 M N -1.104 118.452 119.600 -0.074 0.000 2.367 415 M HA 0.015 4.492 4.480 -0.005 0.000 0.256 415 M C 1.480 177.733 176.300 -0.079 0.000 1.091 415 M CA 0.737 55.981 55.300 -0.093 0.000 1.049 415 M CB 0.829 33.338 32.600 -0.153 0.000 1.406 415 M HN 0.081 nan 8.290 nan 0.000 0.498 416 T N -5.578 108.940 114.554 -0.060 0.000 3.087 416 T HA 0.092 4.439 4.350 -0.005 0.000 0.283 416 T C 0.404 175.088 174.700 -0.027 0.000 0.956 416 T CA -0.121 61.951 62.100 -0.047 0.000 0.894 416 T CB 0.151 68.987 68.868 -0.053 0.000 1.160 416 T HN 0.175 nan 8.240 nan 0.000 0.532 417 D N 2.171 122.561 120.400 -0.017 0.000 2.692 417 D HA -0.179 4.458 4.640 -0.005 0.000 0.233 417 D C -0.590 175.718 176.300 0.014 0.000 1.172 417 D CA 0.504 54.506 54.000 0.004 0.000 0.636 417 D CB -1.796 39.004 40.800 0.001 0.000 1.028 417 D HN 0.638 nan 8.370 nan 0.000 0.419 418 N N 0.716 119.420 118.700 0.006 0.000 3.040 418 N HA 0.006 4.743 4.740 -0.005 0.000 0.305 418 N C 0.558 176.065 175.510 -0.004 0.000 1.611 418 N CA -0.396 52.650 53.050 -0.007 0.000 1.049 418 N CB 0.189 38.648 38.487 -0.046 0.000 1.342 418 N HN 0.257 nan 8.380 nan 0.000 0.497 419 Y N 2.002 122.261 120.300 -0.069 0.000 2.465 419 Y HA -0.230 4.317 4.550 -0.005 0.000 0.289 419 Y C 1.869 177.717 175.900 -0.086 0.000 1.150 419 Y CA 1.748 59.803 58.100 -0.074 0.000 1.293 419 Y CB 0.313 38.739 38.460 -0.056 0.000 0.977 419 Y HN 0.332 nan 8.280 nan 0.000 0.556 420 Q N 0.112 119.799 119.800 -0.189 0.000 2.226 420 Q HA -0.102 4.235 4.340 -0.005 0.000 0.204 420 Q C 1.592 177.390 176.000 -0.337 0.000 0.975 420 Q CA 1.583 57.232 55.803 -0.258 0.000 0.866 420 Q CB -0.611 28.049 28.738 -0.130 0.000 0.915 420 Q HN 0.500 nan 8.270 nan 0.000 0.440 421 L N 0.090 121.127 121.223 -0.310 0.000 2.645 421 L HA 0.069 4.405 4.340 -0.005 0.000 0.235 421 L C 1.459 178.083 176.870 -0.410 0.000 1.150 421 L CA -0.269 54.356 54.840 -0.359 0.000 0.911 421 L CB -0.240 41.634 42.059 -0.308 0.000 1.077 421 L HN 0.225 nan 8.230 nan 0.000 0.438 422 I N 0.319 120.598 120.570 -0.485 0.000 2.127 422 I HA -0.306 3.861 4.170 -0.005 0.000 0.241 422 I C 2.185 178.099 176.117 -0.337 0.000 1.075 422 I CA 1.695 62.732 61.300 -0.438 0.000 1.334 422 I CB -0.015 37.568 38.000 -0.696 0.000 1.040 422 I HN 0.126 nan 8.210 nan 0.000 0.405 423 L N 0.852 121.873 121.223 -0.336 0.000 1.971 423 L HA -0.170 4.167 4.340 -0.005 0.000 0.215 423 L C -0.391 176.279 176.870 -0.333 0.000 1.072 423 L CA 2.592 57.274 54.840 -0.264 0.000 0.758 423 L CB -2.103 39.828 42.059 -0.213 0.000 0.889 423 L HN 0.175 nan 8.230 nan 0.000 0.433 424 P HA -0.207 nan 4.420 nan 0.000 0.216 424 P C 1.950 178.883 177.300 -0.612 0.000 1.154 424 P CA 1.721 64.279 63.100 -0.902 0.000 0.865 424 P CB -0.072 30.646 31.700 -1.636 0.000 0.789 425 M N -1.649 117.675 119.600 -0.460 0.000 2.062 425 M HA -0.129 4.348 4.480 -0.005 0.000 0.259 425 M C 2.256 178.422 176.300 -0.223 0.000 1.076 425 M CA 1.879 56.993 55.300 -0.311 0.000 1.122 425 M CB -1.041 31.405 32.600 -0.256 0.000 1.312 425 M HN -0.152 nan 8.290 nan 0.000 0.412 426 I N 0.528 120.984 120.570 -0.190 0.000 2.181 426 I HA -0.365 3.802 4.170 -0.005 0.000 0.247 426 I C 2.313 178.360 176.117 -0.116 0.000 1.081 426 I CA 1.682 62.902 61.300 -0.134 0.000 1.340 426 I CB -0.456 37.478 38.000 -0.110 0.000 1.036 426 I HN 0.315 nan 8.210 nan 0.000 0.417 427 I N -0.081 120.415 120.570 -0.123 0.000 2.202 427 I HA -0.255 3.911 4.170 -0.005 0.000 0.242 427 I C 2.519 178.606 176.117 -0.049 0.000 1.091 427 I CA 1.532 62.794 61.300 -0.065 0.000 1.368 427 I CB -0.489 37.493 38.000 -0.030 0.000 1.058 427 I HN 0.193 nan 8.210 nan 0.000 0.410 428 T N 0.263 114.775 114.554 -0.070 0.000 2.788 428 T HA -0.122 4.225 4.350 -0.005 0.000 0.268 428 T C 1.839 176.472 174.700 -0.112 0.000 1.044 428 T CA 1.527 63.592 62.100 -0.059 0.000 1.139 428 T CB -0.592 68.232 68.868 -0.073 0.000 0.867 428 T HN 0.589 nan 8.240 nan 0.000 0.454 429 G N 0.701 109.414 108.800 -0.145 0.000 2.396 429 G HA2 -0.034 3.922 3.960 -0.005 0.000 0.214 429 G HA3 -0.034 3.922 3.960 -0.005 0.000 0.214 429 G C 1.515 176.347 174.900 -0.112 0.000 1.166 429 G CA 0.350 45.354 45.100 -0.159 0.000 0.793 429 G HN 0.420 nan 8.290 nan 0.000 0.533 430 L N 1.004 122.174 121.223 -0.089 0.000 2.005 430 L HA 0.176 4.513 4.340 -0.005 0.000 0.207 430 L C 2.919 179.750 176.870 -0.065 0.000 1.072 430 L CA 2.060 56.857 54.840 -0.072 0.000 0.744 430 L CB -0.699 41.327 42.059 -0.056 0.000 0.895 430 L HN 0.196 nan 8.230 nan 0.000 0.433 431 G N -1.064 107.711 108.800 -0.042 0.000 2.485 431 G HA2 -0.315 3.641 3.960 -0.005 0.000 0.221 431 G HA3 -0.315 3.641 3.960 -0.005 0.000 0.221 431 G C 1.547 176.433 174.900 -0.023 0.000 1.115 431 G CA 0.875 45.963 45.100 -0.019 0.000 0.751 431 G HN 0.620 nan 8.290 nan 0.000 0.567 432 A N 0.103 122.903 122.820 -0.034 0.000 1.873 432 A HA 0.029 4.345 4.320 -0.005 0.000 0.215 432 A C 2.521 180.078 177.584 -0.046 0.000 1.186 432 A CA 2.312 54.343 52.037 -0.010 0.000 0.616 432 A CB -0.904 18.071 19.000 -0.042 0.000 0.823 432 A HN 0.264 nan 8.150 nan 0.000 0.442 433 T N 0.453 114.958 114.554 -0.083 0.000 2.788 433 T HA -0.062 4.285 4.350 -0.005 0.000 0.268 433 T C 1.802 176.400 174.700 -0.171 0.000 1.044 433 T CA 1.181 63.217 62.100 -0.108 0.000 1.139 433 T CB -0.337 68.469 68.868 -0.104 0.000 0.867 433 T HN 0.309 nan 8.240 nan 0.000 0.454 434 L N 0.499 121.605 121.223 -0.195 0.000 2.042 434 L HA -0.073 4.264 4.340 -0.005 0.000 0.210 434 L C 2.360 178.968 176.870 -0.436 0.000 1.076 434 L CA 1.244 55.868 54.840 -0.361 0.000 0.749 434 L CB -0.400 41.521 42.059 -0.231 0.000 0.893 434 L HN 0.304 nan 8.230 nan 0.000 0.432 435 L N -1.078 120.039 121.223 -0.176 0.000 2.270 435 L HA -0.045 4.292 4.340 -0.005 0.000 0.210 435 L C 2.753 179.592 176.870 -0.052 0.000 1.104 435 L CA 1.091 55.893 54.840 -0.064 0.000 0.804 435 L CB -0.993 41.082 42.059 0.026 0.000 0.937 435 L HN 0.199 nan 8.230 nan 0.000 0.450 436 A N -0.203 122.572 122.820 -0.074 0.000 1.933 436 A HA -0.275 4.041 4.320 -0.005 0.000 0.218 436 A C 2.255 179.799 177.584 -0.067 0.000 1.175 436 A CA 1.864 53.868 52.037 -0.055 0.000 0.628 436 A CB -0.391 18.576 19.000 -0.055 0.000 0.814 436 A HN 0.504 nan 8.150 nan 0.000 0.444 437 Q N -1.301 118.408 119.800 -0.151 0.000 1.965 437 Q HA -0.132 4.205 4.340 -0.005 0.000 0.200 437 Q C 1.534 177.550 176.000 0.026 0.000 0.981 437 Q CA 1.653 57.376 55.803 -0.133 0.000 0.834 437 Q CB -0.279 28.279 28.738 -0.300 0.000 0.900 437 Q HN 0.529 nan 8.270 nan 0.000 0.426 438 F N 0.866 120.825 119.950 0.015 0.000 2.494 438 F HA -0.048 4.476 4.527 -0.006 0.000 0.298 438 F C 2.183 177.992 175.800 0.014 0.000 1.106 438 F CA 1.392 59.401 58.000 0.016 0.000 1.452 438 F CB -0.827 38.184 39.000 0.018 0.000 1.085 438 F HN 0.297 nan 8.300 nan 0.000 0.569 439 T N -3.009 111.643 114.554 0.163 0.000 3.105 439 T HA 0.432 4.779 4.350 -0.005 0.000 0.253 439 T C 1.126 175.863 174.700 0.061 0.000 1.047 439 T CA 0.236 62.394 62.100 0.096 0.000 0.944 439 T CB -0.306 68.600 68.868 0.063 0.000 1.016 439 T HN 0.405 nan 8.240 nan 0.000 0.544 440 G N 0.090 108.932 108.800 0.070 0.000 2.460 440 G HA2 0.271 4.228 3.960 -0.005 0.000 0.259 440 G HA3 0.271 4.228 3.960 -0.005 0.000 0.259 440 G C 0.122 175.033 174.900 0.019 0.000 0.959 440 G CA -0.312 44.818 45.100 0.050 0.000 1.330 440 G HN 1.121 nan 8.290 nan 0.000 0.451 441 G N -0.064 108.740 108.800 0.007 0.000 2.766 441 G HA2 0.850 4.807 3.960 -0.005 0.000 0.288 441 G HA3 0.850 4.807 3.960 -0.005 0.000 0.288 441 G C -0.799 174.101 174.900 -0.001 0.000 1.408 441 G CA -0.892 44.202 45.100 -0.011 0.000 0.852 441 G HN 0.546 nan 8.290 nan 0.000 0.487 442 K N -0.144 120.255 120.400 -0.000 0.000 2.443 442 K HA 0.528 4.844 4.320 -0.005 0.000 0.251 442 K C -2.749 173.861 176.600 0.017 0.000 0.972 442 K CA -1.747 54.551 56.287 0.018 0.000 0.833 442 K CB 2.669 35.191 32.500 0.037 0.000 1.317 442 K HN 0.152 nan 8.250 nan 0.000 0.441 443 P HA -0.111 nan 4.420 nan 0.000 0.255 443 P C 0.469 177.806 177.300 0.062 0.000 1.173 443 P CA 0.270 63.394 63.100 0.040 0.000 0.780 443 P CB 0.309 32.048 31.700 0.065 0.000 0.758 444 L N 4.211 125.447 121.223 0.021 0.000 2.083 444 L HA -0.199 4.138 4.340 -0.005 0.000 0.209 444 L C 1.455 178.421 176.870 0.160 0.000 1.083 444 L CA 1.994 56.856 54.840 0.037 0.000 0.752 444 L CB -0.631 41.401 42.059 -0.047 0.000 0.899 444 L HN 0.449 nan 8.230 nan 0.000 0.433 445 Y N -0.936 119.435 120.300 0.119 0.000 2.497 445 Y HA -0.203 4.344 4.550 -0.005 0.000 0.292 445 Y C 2.757 178.720 175.900 0.106 0.000 1.137 445 Y CA 0.695 58.879 58.100 0.140 0.000 1.285 445 Y CB 0.251 38.811 38.460 0.166 0.000 0.991 445 Y HN 0.256 nan 8.280 nan 0.000 0.556 446 S N -0.840 115.000 115.700 0.232 0.000 2.468 446 S HA 0.038 4.504 4.470 -0.005 0.000 0.226 446 S C 2.116 176.794 174.600 0.130 0.000 1.051 446 S CA 0.566 58.864 58.200 0.162 0.000 0.943 446 S CB -0.080 63.206 63.200 0.143 0.000 0.810 446 S HN 0.433 nan 8.310 nan 0.000 0.509 447 A N 1.010 123.900 122.820 0.117 0.000 2.070 447 A HA 0.057 4.374 4.320 -0.005 0.000 0.220 447 A C 1.829 179.471 177.584 0.096 0.000 1.159 447 A CA 0.940 53.031 52.037 0.089 0.000 0.656 447 A CB -0.535 18.506 19.000 0.069 0.000 0.800 447 A HN 0.530 nan 8.150 nan 0.000 0.453 448 I N -1.357 119.294 120.570 0.135 0.000 2.480 448 I HA -0.106 4.061 4.170 -0.005 0.000 0.251 448 I C 2.235 178.412 176.117 0.100 0.000 1.124 448 I CA 0.418 61.799 61.300 0.136 0.000 1.444 448 I CB -0.071 38.057 38.000 0.214 0.000 1.098 448 I HN 0.332 nan 8.210 nan 0.000 0.428 449 L N 1.258 122.541 121.223 0.101 0.000 2.083 449 L HA -0.127 4.209 4.340 -0.005 0.000 0.209 449 L C 2.484 179.385 176.870 0.051 0.000 1.083 449 L CA 2.086 56.966 54.840 0.067 0.000 0.752 449 L CB -0.709 41.391 42.059 0.067 0.000 0.899 449 L HN 0.187 nan 8.230 nan 0.000 0.433 450 A N -0.916 121.938 122.820 0.057 0.000 1.968 450 A HA -0.103 4.214 4.320 -0.005 0.000 0.217 450 A C 2.296 179.897 177.584 0.028 0.000 1.169 450 A CA 0.890 52.950 52.037 0.038 0.000 0.638 450 A CB -0.362 18.662 19.000 0.041 0.000 0.812 450 A HN 0.376 nan 8.150 nan 0.000 0.446 451 R N -0.583 119.938 120.500 0.035 0.000 2.064 451 R HA -0.081 4.256 4.340 -0.005 0.000 0.228 451 R C 2.239 178.548 176.300 0.016 0.000 1.144 451 R CA 1.832 57.945 56.100 0.022 0.000 0.932 451 R CB -1.638 28.678 30.300 0.028 0.000 0.833 451 R HN 0.468 nan 8.270 nan 0.000 0.429 452 T N 2.297 116.865 114.554 0.024 0.000 2.653 452 T HA -0.183 4.164 4.350 -0.005 0.000 0.267 452 T C 1.839 176.547 174.700 0.012 0.000 1.037 452 T CA 1.688 63.799 62.100 0.018 0.000 1.159 452 T CB -0.236 68.645 68.868 0.023 0.000 0.859 452 T HN -0.020 nan 8.240 nan 0.000 0.449 453 L N 0.477 121.708 121.223 0.013 0.000 2.109 453 L HA 0.203 4.539 4.340 -0.005 0.000 0.207 453 L C 2.657 179.529 176.870 0.003 0.000 1.086 453 L CA 1.406 56.251 54.840 0.008 0.000 0.760 453 L CB -1.159 40.904 42.059 0.008 0.000 0.910 453 L HN 0.254 nan 8.230 nan 0.000 0.437 454 A N -1.345 121.477 122.820 0.003 0.000 2.014 454 A HA -0.153 4.164 4.320 -0.005 0.000 0.218 454 A C 2.336 179.917 177.584 -0.004 0.000 1.163 454 A CA 1.219 53.255 52.037 -0.002 0.000 0.652 454 A CB -0.268 18.731 19.000 -0.002 0.000 0.808 454 A HN 0.342 nan 8.150 nan 0.000 0.449 455 K N -0.981 119.417 120.400 -0.004 0.000 2.137 455 K HA -0.030 4.287 4.320 -0.005 0.000 0.202 455 K C 2.186 178.785 176.600 -0.001 0.000 1.052 455 K CA 0.957 57.239 56.287 -0.007 0.000 0.961 455 K CB -0.068 32.423 32.500 -0.015 0.000 0.741 455 K HN 0.538 nan 8.250 nan 0.000 0.452 456 Q N 0.747 120.548 119.800 0.002 0.000 2.364 456 Q HA -0.188 4.149 4.340 -0.005 0.000 0.207 456 Q C 1.737 177.740 176.000 0.004 0.000 0.970 456 Q CA 1.252 57.058 55.803 0.005 0.000 0.888 456 Q CB 0.299 29.041 28.738 0.007 0.000 0.951 456 Q HN 0.318 nan 8.270 nan 0.000 0.469 457 E N -0.618 119.583 120.200 0.002 0.000 2.065 457 E HA 0.026 4.373 4.350 -0.005 0.000 0.191 457 E C 0.605 177.205 176.600 -0.000 0.000 0.960 457 E CA 0.591 56.991 56.400 0.000 0.000 0.824 457 E CB -0.024 29.675 29.700 -0.002 0.000 0.793 457 E HN 0.221 nan 8.360 nan 0.000 0.459 458 A N 1.537 124.356 122.820 -0.002 0.000 2.810 458 A HA 0.018 4.335 4.320 -0.005 0.000 0.247 458 A C 0.153 177.737 177.584 -0.001 0.000 1.576 458 A CA 0.547 52.583 52.037 -0.002 0.000 1.294 458 A CB -0.884 18.113 19.000 -0.005 0.000 0.976 458 A HN 0.460 nan 8.150 nan 0.000 0.631 459 E N -1.010 119.191 120.200 0.002 0.000 3.956 459 E HA 0.235 4.581 4.350 -0.005 0.000 0.177 459 E C -0.502 176.102 176.600 0.005 0.000 1.028 459 E CA -0.461 55.942 56.400 0.004 0.000 1.463 459 E CB -0.039 29.666 29.700 0.007 0.000 1.145 459 E HN 0.528 nan 8.360 nan 0.000 0.423 460 Q N 0.000 119.802 119.800 0.004 0.000 2.315 460 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 460 Q CA 0.000 55.805 55.803 0.004 0.000 1.022 460 Q CB 0.000 28.741 28.738 0.004 0.000 1.108 460 Q HN 0.000 nan 8.270 nan 0.000 0.481