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 2zue_1_A DATA FIRST_RESID 2 DATA SEQUENCE LMEIRESVKE RIEEIIKEIA PQWEGEIELK ETPDPKLGDF GTPIAFKLAK DATA SEQUENCE LLKRPPIEIA EKIVEKLKLN LPEGIKDVKA VNGYINVFID YPHFARILIN DATA SEQUENCE DILAKGDRFG SSEIGKGKKV IVEHTSVNPT KPLHMGHARN AILGDVMARI DATA SEQUENCE LRFLGYEVEV QNYIDDLGIQ FAQVYWGYLR LKEEFERIMN ELRERGLKDN DATA SEQUENCE PIDHALGLLY VEVNRRLEDN PELENEIRDI MKKLESGELY GRKLAEEVVR DATA SEQUENCE AQMVTTYKLG VKYDLLVWES DIVRRKLFEI ALELLSKNEN FYIPSDGKYR DATA SEQUENCE GAFVMDLRKL FPDMKNPILV LRRSDGTATY TGKDIAYHLW KFGKIDVDLL DATA SEQUENCE YKEWDSTTWT TAPDGKSMPN KFGNANIVIN VIGAEQKHPQ LAIKYALQLL DATA SEQUENCE GFEDAAANLY HLAYEHVERP EGKFSGRKGT WVGFTVDEVI QEAVKRAREL DATA SEQUENCE IEEKNPALSD EEKAEVAEKV GIGAIRYNLI KYSPDKKIIF RWEDVLNFEG DATA SEQUENCE ESAPYIQYAH ARCSSILRKA EEEGIKVDPE TLFKNADFTK LSERERELVI DATA SEQUENCE MLSKFPRIVE QAGKDVKPHL IAWFANELAS LFNKFYMDHP VLKAEEGVRE DATA SEQUENCE ARLLLVMAVE QVLKNALYLM GIEAPERM 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.948 176.870 0.130 0.000 1.165 2 L CA 0.000 54.885 54.840 0.075 0.000 0.813 2 L CB 0.000 42.083 42.059 0.039 0.000 0.961 3 M N 1.692 121.396 119.600 0.174 0.000 3.376 3 M HA 0.160 4.539 4.480 -0.168 0.000 0.218 3 M C -0.176 176.199 176.300 0.126 0.000 1.295 3 M CA 0.291 55.743 55.300 0.253 0.000 1.386 3 M CB -0.353 32.467 32.600 0.366 0.000 1.205 3 M HN 0.483 nan 8.290 nan 0.000 0.496 4 E N 0.941 121.191 120.200 0.084 0.000 2.351 4 E HA 0.011 4.260 4.350 -0.168 0.000 0.236 4 E C 1.164 177.785 176.600 0.035 0.000 1.341 4 E CA -0.154 56.267 56.400 0.035 0.000 1.579 4 E CB -0.130 29.583 29.700 0.023 0.000 1.393 4 E HN 0.699 nan 8.360 nan 0.000 0.438 5 I N 0.225 120.827 120.570 0.052 0.000 3.251 5 I HA -0.131 3.938 4.170 -0.168 0.000 0.277 5 I C 1.789 177.942 176.117 0.060 0.000 1.268 5 I CA 0.454 61.792 61.300 0.062 0.000 1.449 5 I CB 0.116 38.151 38.000 0.060 0.000 1.083 5 I HN 0.109 nan 8.210 nan 0.000 0.464 6 R N 0.466 120.943 120.500 -0.039 0.000 2.092 6 R HA -0.160 4.080 4.340 -0.168 0.000 0.231 6 R C 1.787 178.053 176.300 -0.056 0.000 1.119 6 R CA 1.328 57.322 56.100 -0.176 0.000 0.970 6 R CB -0.197 29.894 30.300 -0.348 0.000 0.864 6 R HN 0.286 nan 8.270 nan 0.000 0.440 7 E N 0.136 120.322 120.200 -0.023 0.000 2.204 7 E HA -0.110 4.139 4.350 -0.168 0.000 0.194 7 E C 1.846 178.464 176.600 0.030 0.000 0.989 7 E CA 1.010 57.412 56.400 0.003 0.000 0.824 7 E CB -0.109 29.593 29.700 0.003 0.000 0.756 7 E HN 0.107 nan 8.360 nan 0.000 0.477 8 S N -0.640 115.086 115.700 0.045 0.000 2.406 8 S HA -0.068 4.301 4.470 -0.168 0.000 0.228 8 S C 1.886 176.530 174.600 0.074 0.000 1.020 8 S CA 0.739 58.972 58.200 0.056 0.000 0.965 8 S CB -0.031 63.204 63.200 0.058 0.000 0.798 8 S HN 0.107 nan 8.310 nan 0.000 0.488 9 V N 1.864 121.841 119.914 0.106 0.000 2.453 9 V HA -0.076 3.943 4.120 -0.168 0.000 0.247 9 V C 2.397 178.555 176.094 0.107 0.000 1.048 9 V CA 1.635 64.017 62.300 0.138 0.000 1.049 9 V CB -0.537 31.447 31.823 0.268 0.000 0.672 9 V HN 0.439 nan 8.190 nan 0.000 0.457 10 K N 0.168 120.618 120.400 0.082 0.000 2.002 10 K HA -0.192 4.028 4.320 -0.168 0.000 0.209 10 K C 2.166 178.808 176.600 0.070 0.000 1.048 10 K CA 1.810 58.140 56.287 0.071 0.000 0.930 10 K CB -0.268 32.261 32.500 0.048 0.000 0.714 10 K HN 0.518 nan 8.250 nan 0.000 0.438 11 E N 0.462 120.697 120.200 0.058 0.000 2.070 11 E HA -0.204 4.045 4.350 -0.168 0.000 0.197 11 E C 2.205 178.839 176.600 0.056 0.000 1.004 11 E CA 1.011 57.443 56.400 0.054 0.000 0.805 11 E CB 0.005 29.730 29.700 0.043 0.000 0.744 11 E HN 0.148 nan 8.360 nan 0.000 0.451 12 R N 0.529 121.063 120.500 0.056 0.000 2.081 12 R HA -0.086 4.154 4.340 -0.168 0.000 0.235 12 R C 2.343 178.674 176.300 0.052 0.000 1.131 12 R CA 0.979 57.110 56.100 0.051 0.000 0.960 12 R CB -0.646 29.685 30.300 0.053 0.000 0.856 12 R HN 0.315 nan 8.270 nan 0.000 0.436 13 I N 0.877 121.483 120.570 0.060 0.000 2.394 13 I HA -0.212 3.857 4.170 -0.168 0.000 0.251 13 I C 1.937 178.087 176.117 0.054 0.000 1.136 13 I CA 1.163 62.494 61.300 0.051 0.000 1.425 13 I CB -0.247 37.788 38.000 0.059 0.000 1.079 13 I HN 0.229 nan 8.210 nan 0.000 0.425 14 E N 0.714 120.962 120.200 0.079 0.000 2.106 14 E HA -0.199 4.050 4.350 -0.168 0.000 0.192 14 E C 1.965 178.622 176.600 0.095 0.000 0.984 14 E CA 0.943 57.412 56.400 0.114 0.000 0.806 14 E CB -0.024 29.749 29.700 0.122 0.000 0.750 14 E HN 0.552 nan 8.360 nan 0.000 0.458 15 E N 0.772 121.012 120.200 0.067 0.000 2.028 15 E HA -0.167 4.082 4.350 -0.168 0.000 0.191 15 E C 2.178 178.805 176.600 0.045 0.000 0.988 15 E CA 0.727 57.159 56.400 0.054 0.000 0.799 15 E CB -0.021 29.705 29.700 0.042 0.000 0.755 15 E HN 0.176 nan 8.360 nan 0.000 0.447 16 I N 1.332 121.923 120.570 0.034 0.000 2.194 16 I HA -0.288 3.781 4.170 -0.168 0.000 0.246 16 I C 2.405 178.529 176.117 0.012 0.000 1.093 16 I CA 1.474 62.785 61.300 0.019 0.000 1.355 16 I CB -0.939 37.068 38.000 0.010 0.000 1.046 16 I HN 0.188 nan 8.210 nan 0.000 0.413 17 I N 0.542 121.121 120.570 0.014 0.000 2.252 17 I HA -0.285 3.784 4.170 -0.168 0.000 0.245 17 I C 2.538 178.688 176.117 0.055 0.000 1.102 17 I CA 1.123 62.423 61.300 -0.000 0.000 1.385 17 I CB -0.410 37.576 38.000 -0.024 0.000 1.064 17 I HN 0.207 nan 8.210 nan 0.000 0.414 18 K N 1.175 121.626 120.400 0.084 0.000 2.360 18 K HA -0.185 4.034 4.320 -0.168 0.000 0.201 18 K C 1.708 178.341 176.600 0.055 0.000 1.046 18 K CA 1.291 57.630 56.287 0.086 0.000 0.945 18 K CB 0.124 32.670 32.500 0.077 0.000 0.750 18 K HN 0.418 nan 8.250 nan 0.000 0.464 19 E N -0.104 120.118 120.200 0.038 0.000 2.102 19 E HA -0.045 4.204 4.350 -0.168 0.000 0.190 19 E C 1.831 178.442 176.600 0.019 0.000 0.971 19 E CA 0.840 57.255 56.400 0.025 0.000 0.821 19 E CB 0.149 29.860 29.700 0.018 0.000 0.777 19 E HN 0.329 nan 8.360 nan 0.000 0.460 20 I N 0.218 120.795 120.570 0.011 0.000 2.852 20 I HA 0.041 4.110 4.170 -0.168 0.000 0.264 20 I C 0.878 177.002 176.117 0.012 0.000 1.179 20 I CA 0.178 61.479 61.300 0.000 0.000 1.480 20 I CB 0.508 38.495 38.000 -0.022 0.000 1.111 20 I HN -0.087 nan 8.210 nan 0.000 0.441 21 A N 1.405 124.245 122.820 0.034 0.000 3.307 21 A HA 0.376 4.595 4.320 -0.168 0.000 0.289 21 A C -2.052 175.602 177.584 0.116 0.000 1.138 21 A CA -0.658 51.420 52.037 0.070 0.000 0.860 21 A CB -0.140 18.902 19.000 0.070 0.000 1.318 21 A HN -0.069 nan 8.150 nan 0.000 0.551 22 P HA -0.147 nan 4.420 nan 0.000 0.236 22 P C 0.383 177.737 177.300 0.091 0.000 1.172 22 P CA 0.985 64.136 63.100 0.084 0.000 0.759 22 P CB 0.391 32.123 31.700 0.053 0.000 0.843 23 Q N -2.049 117.818 119.800 0.112 0.000 2.408 23 Q HA 0.019 4.258 4.340 -0.168 0.000 0.205 23 Q C 0.869 176.948 176.000 0.133 0.000 0.919 23 Q CA 0.101 55.961 55.803 0.096 0.000 0.932 23 Q CB -0.178 28.610 28.738 0.085 0.000 1.058 23 Q HN 0.497 nan 8.270 nan 0.000 0.517 24 W N 1.390 122.692 121.300 0.004 0.000 2.184 24 W HA 0.186 4.745 4.660 -0.168 0.000 0.338 24 W C -0.235 176.288 176.519 0.006 0.000 1.257 24 W CA 0.316 57.664 57.345 0.005 0.000 1.243 24 W CB 1.068 30.531 29.460 0.006 0.000 1.122 24 W HN -0.005 nan 8.180 nan 0.000 0.585 25 E N 2.648 122.276 120.200 -0.954 0.000 3.315 25 E HA 0.254 4.503 4.350 -0.168 0.000 0.153 25 E C 0.054 176.181 176.600 -0.790 0.000 0.934 25 E CA -0.072 55.954 56.400 -0.622 0.000 1.426 25 E CB -0.082 29.415 29.700 -0.338 0.000 1.048 25 E HN 0.469 nan 8.360 nan 0.000 0.422 26 G N -0.270 107.698 108.800 -1.386 0.000 2.552 26 G HA2 0.444 4.303 3.960 -0.168 0.000 0.318 26 G HA3 0.444 4.303 3.960 -0.168 0.000 0.318 26 G C -0.429 174.501 174.900 0.051 0.000 1.240 26 G CA -0.542 44.200 45.100 -0.598 0.000 1.002 26 G HN 0.030 nan 8.290 nan 0.000 0.493 27 E N 0.086 120.352 120.200 0.110 0.000 2.249 27 E HA 0.193 4.443 4.350 -0.168 0.000 0.280 27 E C -0.123 176.606 176.600 0.214 0.000 1.016 27 E CA -0.414 56.069 56.400 0.137 0.000 0.830 27 E CB 2.036 31.776 29.700 0.067 0.000 1.081 27 E HN 0.111 nan 8.360 nan 0.000 0.395 28 I N 2.597 123.272 120.570 0.176 0.000 2.371 28 I HA 0.106 4.175 4.170 -0.168 0.000 0.290 28 I C 0.689 176.863 176.117 0.094 0.000 1.028 28 I CA -0.001 61.388 61.300 0.147 0.000 1.345 28 I CB 0.377 38.449 38.000 0.120 0.000 1.407 28 I HN 0.290 nan 8.210 nan 0.000 0.501 29 E N 6.777 127.032 120.200 0.093 0.000 2.156 29 E HA 0.469 4.718 4.350 -0.168 0.000 0.279 29 E C -0.954 175.685 176.600 0.065 0.000 0.965 29 E CA -0.615 55.824 56.400 0.064 0.000 0.789 29 E CB 2.002 31.744 29.700 0.071 0.000 1.098 29 E HN 0.415 nan 8.360 nan 0.000 0.397 30 L N 4.105 125.336 121.223 0.012 0.000 2.298 30 L HA 0.424 4.663 4.340 -0.168 0.000 0.284 30 L C -0.102 176.761 176.870 -0.012 0.000 1.013 30 L CA -0.418 54.425 54.840 0.004 0.000 0.824 30 L CB 0.933 42.880 42.059 -0.187 0.000 1.221 30 L HN 0.276 nan 8.230 nan 0.000 0.418 31 K N 1.890 122.348 120.400 0.095 0.000 2.340 31 K HA 0.475 4.694 4.320 -0.168 0.000 0.244 31 K C -0.816 175.872 176.600 0.148 0.000 0.973 31 K CA -1.172 55.169 56.287 0.091 0.000 0.828 31 K CB 2.039 34.594 32.500 0.091 0.000 1.226 31 K HN 0.317 nan 8.250 nan 0.000 0.437 32 E N 1.399 121.675 120.200 0.127 0.000 2.481 32 E HA -0.038 4.211 4.350 -0.168 0.000 0.263 32 E C -0.075 176.572 176.600 0.079 0.000 0.992 32 E CA 0.250 56.733 56.400 0.138 0.000 0.938 32 E CB 0.150 29.927 29.700 0.128 0.000 0.933 32 E HN 0.534 nan 8.360 nan 0.000 0.453 33 T N -0.295 114.284 114.554 0.041 0.000 2.882 33 T HA 0.297 4.546 4.350 -0.168 0.000 0.287 33 T C -1.616 173.065 174.700 -0.031 0.000 1.014 33 T CA -1.668 60.408 62.100 -0.040 0.000 1.049 33 T CB 1.045 69.856 68.868 -0.094 0.000 1.001 33 T HN 0.152 nan 8.240 nan 0.000 0.525 34 P HA 0.094 nan 4.420 nan 0.000 0.222 34 P C -0.013 177.281 177.300 -0.010 0.000 1.147 34 P CA 1.100 64.179 63.100 -0.034 0.000 0.790 34 P CB 0.202 31.864 31.700 -0.064 0.000 0.780 35 D N -3.441 116.947 120.400 -0.020 0.000 2.837 35 D HA 0.122 4.661 4.640 -0.168 0.000 0.220 35 D C -2.378 173.914 176.300 -0.012 0.000 1.236 35 D CA -1.983 52.016 54.000 -0.002 0.000 0.838 35 D CB 1.796 42.599 40.800 0.005 0.000 1.647 35 D HN -0.313 nan 8.370 nan 0.000 0.486 36 P HA -0.154 nan 4.420 nan 0.000 0.217 36 P C 1.167 178.474 177.300 0.011 0.000 1.148 36 P CA 1.134 64.233 63.100 -0.001 0.000 0.834 36 P CB 0.378 32.094 31.700 0.025 0.000 0.783 37 K N -0.666 119.762 120.400 0.047 0.000 2.152 37 K HA -0.065 4.154 4.320 -0.168 0.000 0.206 37 K C 1.859 178.544 176.600 0.141 0.000 1.048 37 K CA 1.124 57.475 56.287 0.107 0.000 0.933 37 K CB -0.902 31.645 32.500 0.078 0.000 0.721 37 K HN 0.312 nan 8.250 nan 0.000 0.447 38 L N -0.489 120.746 121.223 0.020 0.000 2.554 38 L HA 0.056 4.295 4.340 -0.168 0.000 0.226 38 L C 1.015 177.695 176.870 -0.317 0.000 1.137 38 L CA 0.202 55.031 54.840 -0.018 0.000 0.863 38 L CB -0.117 41.909 42.059 -0.056 0.000 0.985 38 L HN 0.278 nan 8.230 nan 0.000 0.451 39 G N -0.684 107.762 108.800 -0.590 0.000 2.353 39 G HA2 -0.163 3.697 3.960 -0.168 0.000 0.615 39 G HA3 -0.163 3.697 3.960 -0.168 0.000 0.615 39 G C -0.488 174.071 174.900 -0.569 0.000 1.280 39 G CA -0.276 44.075 45.100 -1.248 0.000 1.000 39 G HN -0.063 nan 8.290 nan 0.000 0.516 40 D N -0.703 119.358 120.400 -0.566 0.000 2.162 40 D HA 0.223 4.762 4.640 -0.168 0.000 0.205 40 D C 0.956 177.197 176.300 -0.099 0.000 0.964 40 D CA 2.429 56.270 54.000 -0.265 0.000 0.847 40 D CB 0.104 40.729 40.800 -0.292 0.000 0.988 40 D HN 0.509 nan 8.370 nan 0.000 0.480 41 F N -1.600 118.276 119.950 -0.123 0.000 2.713 41 F HA 0.667 5.093 4.527 -0.168 0.000 0.311 41 F C -0.354 175.421 175.800 -0.041 0.000 1.141 41 F CA -1.330 56.636 58.000 -0.058 0.000 0.939 41 F CB 1.323 40.310 39.000 -0.021 0.000 1.325 41 F HN -0.114 nan 8.300 nan 0.000 0.453 42 G N -0.636 108.356 108.800 0.319 0.000 2.682 42 G HA2 0.583 4.442 3.960 -0.168 0.000 0.290 42 G HA3 0.583 4.442 3.960 -0.168 0.000 0.290 42 G C -2.018 173.059 174.900 0.294 0.000 1.425 42 G CA -0.724 44.536 45.100 0.267 0.000 0.807 42 G HN 0.921 nan 8.290 nan 0.000 0.482 43 T N 0.131 114.853 114.554 0.279 0.000 2.876 43 T HA 0.687 4.936 4.350 -0.168 0.000 0.289 43 T C -2.218 172.608 174.700 0.209 0.000 1.014 43 T CA -1.885 60.348 62.100 0.222 0.000 0.986 43 T CB 2.477 71.432 68.868 0.144 0.000 1.021 43 T HN 0.269 nan 8.240 nan 0.000 0.458 44 P HA 0.212 nan 4.420 nan 0.000 0.263 44 P C 1.473 178.829 177.300 0.094 0.000 1.448 44 P CA -0.336 62.773 63.100 0.016 0.000 0.983 44 P CB 0.050 31.702 31.700 -0.080 0.000 1.481 45 I N 1.258 121.840 120.570 0.020 0.000 2.315 45 I HA -0.240 3.829 4.170 -0.168 0.000 0.251 45 I C 2.030 178.044 176.117 -0.170 0.000 1.125 45 I CA 1.222 62.473 61.300 -0.082 0.000 1.392 45 I CB -1.147 36.775 38.000 -0.130 0.000 1.065 45 I HN -0.050 nan 8.210 nan 0.000 0.424 46 A N 0.116 122.831 122.820 -0.174 0.000 1.940 46 A HA -0.238 3.982 4.320 -0.168 0.000 0.219 46 A C 2.057 179.456 177.584 -0.309 0.000 1.176 46 A CA 1.510 53.371 52.037 -0.294 0.000 0.631 46 A CB -1.085 17.684 19.000 -0.385 0.000 0.814 46 A HN 0.407 nan 8.150 nan 0.000 0.446 47 F N 0.054 119.886 119.950 -0.197 0.000 2.293 47 F HA -0.064 4.362 4.527 -0.168 0.000 0.300 47 F C 2.180 177.912 175.800 -0.113 0.000 1.086 47 F CA 1.551 59.461 58.000 -0.150 0.000 1.375 47 F CB -0.047 38.856 39.000 -0.162 0.000 1.045 47 F HN 0.148 nan 8.300 nan 0.000 0.516 48 K N -0.198 120.222 120.400 0.033 0.000 2.361 48 K HA 0.126 4.346 4.320 -0.168 0.000 0.196 48 K C 1.676 178.216 176.600 -0.101 0.000 1.039 48 K CA 0.440 56.729 56.287 0.002 0.000 1.001 48 K CB 0.083 32.602 32.500 0.032 0.000 0.795 48 K HN 0.312 nan 8.250 nan 0.000 0.495 49 L N 0.171 121.262 121.223 -0.219 0.000 2.416 49 L HA 0.090 4.329 4.340 -0.168 0.000 0.216 49 L C 2.407 179.202 176.870 -0.124 0.000 1.098 49 L CA 0.183 54.876 54.840 -0.245 0.000 0.840 49 L CB -0.350 41.501 42.059 -0.348 0.000 0.981 49 L HN 0.098 nan 8.230 nan 0.000 0.462 50 A N 0.795 123.548 122.820 -0.112 0.000 1.884 50 A HA -0.255 3.964 4.320 -0.168 0.000 0.219 50 A C 2.312 179.876 177.584 -0.034 0.000 1.197 50 A CA 1.792 53.780 52.037 -0.082 0.000 0.637 50 A CB -0.343 18.609 19.000 -0.079 0.000 0.827 50 A HN 0.191 nan 8.150 nan 0.000 0.450 51 K N -0.465 119.933 120.400 -0.003 0.000 1.991 51 K HA -0.118 4.101 4.320 -0.168 0.000 0.212 51 K C 1.737 178.351 176.600 0.024 0.000 1.049 51 K CA 1.390 57.689 56.287 0.019 0.000 0.932 51 K CB -1.084 31.441 32.500 0.041 0.000 0.717 51 K HN 0.426 nan 8.250 nan 0.000 0.441 52 L N 0.681 121.928 121.223 0.039 0.000 2.349 52 L HA -0.100 4.139 4.340 -0.168 0.000 0.220 52 L C 1.965 178.852 176.870 0.027 0.000 1.130 52 L CA 1.218 56.090 54.840 0.054 0.000 0.791 52 L CB -0.450 41.674 42.059 0.108 0.000 0.918 52 L HN 0.076 nan 8.230 nan 0.000 0.444 53 L N -1.632 119.590 121.223 -0.001 0.000 2.766 53 L HA 0.150 4.389 4.340 -0.168 0.000 0.242 53 L C 0.880 177.742 176.870 -0.015 0.000 1.136 53 L CA -0.148 54.684 54.840 -0.013 0.000 0.933 53 L CB 0.035 42.071 42.059 -0.038 0.000 1.241 53 L HN 0.116 nan 8.230 nan 0.000 0.522 54 K N 0.622 121.016 120.400 -0.009 0.000 3.104 54 K HA -0.215 4.005 4.320 -0.168 0.000 0.285 54 K C 0.077 176.665 176.600 -0.019 0.000 1.136 54 K CA 1.014 57.296 56.287 -0.009 0.000 0.842 54 K CB -1.005 31.493 32.500 -0.002 0.000 1.217 54 K HN 0.399 nan 8.250 nan 0.000 0.467 55 R N 0.020 120.500 120.500 -0.034 0.000 2.664 55 R HA 0.334 4.573 4.340 -0.168 0.000 0.286 55 R C -2.632 173.629 176.300 -0.066 0.000 0.967 55 R CA -2.295 53.777 56.100 -0.046 0.000 0.933 55 R CB 1.072 31.341 30.300 -0.052 0.000 1.146 55 R HN -0.190 nan 8.270 nan 0.000 0.468 56 P HA 0.020 nan 4.420 nan 0.000 0.266 56 P C -2.070 175.135 177.300 -0.159 0.000 1.195 56 P CA -0.989 62.057 63.100 -0.090 0.000 0.768 56 P CB 0.445 32.105 31.700 -0.067 0.000 0.838 57 P HA -0.159 nan 4.420 nan 0.000 0.215 57 P C 1.402 178.463 177.300 -0.398 0.000 1.157 57 P CA 1.360 64.188 63.100 -0.453 0.000 0.868 57 P CB -0.241 30.945 31.700 -0.857 0.000 0.788 58 I N -0.626 119.766 120.570 -0.295 0.000 2.248 58 I HA -0.260 3.809 4.170 -0.168 0.000 0.248 58 I C 2.192 178.234 176.117 -0.126 0.000 1.107 58 I CA 1.468 62.661 61.300 -0.178 0.000 1.373 58 I CB -0.524 37.422 38.000 -0.090 0.000 1.055 58 I HN 0.013 nan 8.210 nan 0.000 0.418 59 E N 0.690 120.820 120.200 -0.117 0.000 2.051 59 E HA -0.089 4.160 4.350 -0.168 0.000 0.189 59 E C 2.300 178.844 176.600 -0.094 0.000 0.979 59 E CA 1.087 57.436 56.400 -0.084 0.000 0.803 59 E CB -0.220 29.439 29.700 -0.068 0.000 0.761 59 E HN 0.519 nan 8.360 nan 0.000 0.451 60 I N 1.463 121.956 120.570 -0.128 0.000 2.286 60 I HA -0.263 3.807 4.170 -0.168 0.000 0.248 60 I C 2.479 178.520 176.117 -0.125 0.000 1.115 60 I CA 1.007 62.230 61.300 -0.130 0.000 1.392 60 I CB -0.373 37.527 38.000 -0.168 0.000 1.065 60 I HN -0.009 nan 8.210 nan 0.000 0.418 61 A N 0.928 123.659 122.820 -0.149 0.000 1.851 61 A HA -0.245 3.974 4.320 -0.168 0.000 0.216 61 A C 2.207 179.758 177.584 -0.055 0.000 1.195 61 A CA 1.879 53.850 52.037 -0.110 0.000 0.622 61 A CB -0.716 18.211 19.000 -0.122 0.000 0.831 61 A HN 0.455 nan 8.150 nan 0.000 0.444 62 E N -0.537 119.634 120.200 -0.049 0.000 2.118 62 E HA -0.268 3.981 4.350 -0.168 0.000 0.195 62 E C 2.062 178.648 176.600 -0.024 0.000 0.992 62 E CA 1.518 57.904 56.400 -0.024 0.000 0.804 62 E CB -0.154 29.532 29.700 -0.024 0.000 0.741 62 E HN 0.530 nan 8.360 nan 0.000 0.458 63 K N 1.616 121.993 120.400 -0.038 0.000 2.026 63 K HA -0.117 4.103 4.320 -0.168 0.000 0.208 63 K C 1.788 178.372 176.600 -0.028 0.000 1.048 63 K CA 1.285 57.552 56.287 -0.033 0.000 0.929 63 K CB -0.296 32.178 32.500 -0.043 0.000 0.713 63 K HN 0.123 nan 8.250 nan 0.000 0.439 64 I N 0.067 120.616 120.570 -0.036 0.000 2.394 64 I HA -0.187 3.882 4.170 -0.168 0.000 0.251 64 I C 1.931 178.045 176.117 -0.005 0.000 1.136 64 I CA 0.650 61.934 61.300 -0.026 0.000 1.425 64 I CB -0.130 37.845 38.000 -0.042 0.000 1.079 64 I HN -0.080 nan 8.210 nan 0.000 0.425 65 V N 0.949 120.863 119.914 -0.000 0.000 2.667 65 V HA -0.242 3.777 4.120 -0.168 0.000 0.252 65 V C 2.478 178.579 176.094 0.011 0.000 1.065 65 V CA 1.816 64.126 62.300 0.016 0.000 1.083 65 V CB -0.608 31.231 31.823 0.026 0.000 0.692 65 V HN 0.502 nan 8.190 nan 0.000 0.468 66 E N 0.571 120.772 120.200 0.002 0.000 2.077 66 E HA -0.248 4.001 4.350 -0.168 0.000 0.193 66 E C 2.220 178.822 176.600 0.003 0.000 0.989 66 E CA 1.395 57.795 56.400 0.000 0.000 0.800 66 E CB -0.020 29.677 29.700 -0.005 0.000 0.746 66 E HN 0.576 nan 8.360 nan 0.000 0.452 67 K N 0.268 120.670 120.400 0.003 0.000 2.062 67 K HA -0.059 4.160 4.320 -0.168 0.000 0.205 67 K C 2.375 178.982 176.600 0.013 0.000 1.051 67 K CA 0.813 57.104 56.287 0.006 0.000 0.941 67 K CB -0.117 32.386 32.500 0.005 0.000 0.719 67 K HN 0.210 nan 8.250 nan 0.000 0.440 68 L N 1.510 122.743 121.223 0.017 0.000 2.081 68 L HA -0.232 4.007 4.340 -0.168 0.000 0.212 68 L C 2.141 179.025 176.870 0.023 0.000 1.080 68 L CA 1.453 56.308 54.840 0.025 0.000 0.754 68 L CB -0.308 41.771 42.059 0.034 0.000 0.893 68 L HN 0.162 nan 8.230 nan 0.000 0.433 69 K N -0.264 120.147 120.400 0.017 0.000 2.360 69 K HA -0.132 4.087 4.320 -0.168 0.000 0.201 69 K C 1.892 178.499 176.600 0.011 0.000 1.046 69 K CA 0.837 57.131 56.287 0.012 0.000 0.945 69 K CB -0.018 32.486 32.500 0.005 0.000 0.750 69 K HN 0.370 nan 8.250 nan 0.000 0.464 70 L N -0.383 120.847 121.223 0.012 0.000 2.145 70 L HA -0.038 4.201 4.340 -0.168 0.000 0.201 70 L C 1.309 178.188 176.870 0.015 0.000 1.075 70 L CA 0.808 55.654 54.840 0.012 0.000 0.773 70 L CB -0.101 41.964 42.059 0.010 0.000 0.936 70 L HN 0.177 nan 8.230 nan 0.000 0.451 71 N N 0.687 119.398 118.700 0.018 0.000 2.818 71 N HA 0.164 4.803 4.740 -0.168 0.000 0.301 71 N C -0.540 174.986 175.510 0.026 0.000 1.821 71 N CA -0.506 52.557 53.050 0.021 0.000 0.930 71 N CB 0.558 39.058 38.487 0.021 0.000 1.263 71 N HN -0.043 nan 8.380 nan 0.000 0.487 72 L N 2.192 123.431 121.223 0.027 0.000 2.615 72 L HA 0.117 4.356 4.340 -0.168 0.000 0.284 72 L C -1.914 174.978 176.870 0.037 0.000 1.237 72 L CA -0.554 54.305 54.840 0.032 0.000 0.905 72 L CB 0.076 42.153 42.059 0.030 0.000 1.149 72 L HN 0.373 nan 8.230 nan 0.000 0.499 73 P HA -0.019 nan 4.420 nan 0.000 0.267 73 P C -0.924 176.403 177.300 0.044 0.000 1.201 73 P CA -0.174 62.956 63.100 0.050 0.000 0.775 73 P CB 0.324 32.064 31.700 0.067 0.000 0.854 74 E N 1.304 121.530 120.200 0.043 0.000 2.351 74 E HA 0.246 4.495 4.350 -0.168 0.000 0.266 74 E C 0.868 177.492 176.600 0.040 0.000 1.031 74 E CA 0.568 56.991 56.400 0.039 0.000 0.911 74 E CB -0.656 29.066 29.700 0.036 0.000 0.986 74 E HN 0.742 nan 8.360 nan 0.000 0.446 75 G N 4.059 112.882 108.800 0.038 0.000 2.159 75 G HA2 -0.225 3.634 3.960 -0.168 0.000 0.227 75 G HA3 -0.225 3.634 3.960 -0.168 0.000 0.227 75 G C -0.203 174.692 174.900 -0.008 0.000 0.986 75 G CA -0.036 45.078 45.100 0.025 0.000 0.651 75 G HN 0.478 nan 8.290 nan 0.000 0.523 76 I N 0.512 121.089 120.570 0.013 0.000 2.378 76 I HA 0.459 4.529 4.170 -0.168 0.000 0.291 76 I C 1.136 177.276 176.117 0.039 0.000 0.992 76 I CA -0.706 60.599 61.300 0.009 0.000 1.154 76 I CB 1.740 39.749 38.000 0.016 0.000 1.315 76 I HN 0.083 nan 8.210 nan 0.000 0.448 77 K N 2.559 122.994 120.400 0.059 0.000 2.098 77 K HA 0.050 4.270 4.320 -0.168 0.000 0.203 77 K C -0.069 176.549 176.600 0.031 0.000 1.051 77 K CA 1.022 57.344 56.287 0.059 0.000 0.957 77 K CB 0.337 32.888 32.500 0.084 0.000 0.738 77 K HN 0.732 nan 8.250 nan 0.000 0.447 78 D N -1.186 119.246 120.400 0.054 0.000 2.639 78 D HA 0.288 4.828 4.640 -0.168 0.000 0.271 78 D C -1.847 174.531 176.300 0.129 0.000 1.254 78 D CA -0.607 53.388 54.000 -0.007 0.000 0.810 78 D CB 2.211 42.880 40.800 -0.218 0.000 1.351 78 D HN -0.060 nan 8.370 nan 0.000 0.427 79 V N -1.311 118.655 119.914 0.087 0.000 3.114 79 V HA 0.871 4.890 4.120 -0.168 0.000 0.308 79 V C -1.341 174.838 176.094 0.141 0.000 1.168 79 V CA -0.746 61.663 62.300 0.182 0.000 1.015 79 V CB 1.891 33.777 31.823 0.105 0.000 1.050 79 V HN 0.714 nan 8.190 nan 0.000 0.433 80 K N 1.782 122.309 120.400 0.212 0.000 2.557 80 K HA 0.796 5.015 4.320 -0.168 0.000 0.257 80 K C -0.933 175.755 176.600 0.146 0.000 0.933 80 K CA -0.096 56.286 56.287 0.158 0.000 0.820 80 K CB 2.233 34.846 32.500 0.189 0.000 1.330 80 K HN 1.511 nan 8.250 nan 0.000 0.432 81 A N 2.578 125.457 122.820 0.098 0.000 2.309 81 A HA 0.641 4.861 4.320 -0.168 0.000 0.298 81 A C -0.944 176.704 177.584 0.107 0.000 1.165 81 A CA -0.458 51.634 52.037 0.092 0.000 0.821 81 A CB 0.930 19.956 19.000 0.042 0.000 1.102 81 A HN 0.345 nan 8.150 nan 0.000 0.500 82 V N 3.363 123.367 119.914 0.150 0.000 2.567 82 V HA 0.264 4.283 4.120 -0.168 0.000 0.298 82 V C -0.349 175.886 176.094 0.236 0.000 1.047 82 V CA -0.901 61.493 62.300 0.158 0.000 0.880 82 V CB 1.350 33.258 31.823 0.141 0.000 1.009 82 V HN 0.993 nan 8.190 nan 0.000 0.429 83 N N 3.869 122.672 118.700 0.172 0.000 2.701 83 N HA -0.242 4.397 4.740 -0.168 0.000 0.250 83 N C 1.210 176.859 175.510 0.231 0.000 1.046 83 N CA 1.897 55.071 53.050 0.206 0.000 0.733 83 N CB -0.908 37.740 38.487 0.269 0.000 0.973 83 N HN 1.603 nan 8.380 nan 0.000 0.541 84 G N -2.813 105.994 108.800 0.012 0.000 2.232 84 G HA2 -0.315 3.544 3.960 -0.168 0.000 0.226 84 G HA3 -0.315 3.544 3.960 -0.168 0.000 0.226 84 G C -0.151 174.610 174.900 -0.232 0.000 0.996 84 G CA 0.111 44.965 45.100 -0.411 0.000 0.626 84 G HN 0.388 nan 8.290 nan 0.000 0.509 85 Y N 0.070 120.447 120.300 0.128 0.000 2.320 85 Y HA 0.691 5.141 4.550 -0.167 0.000 0.324 85 Y C 0.537 176.482 175.900 0.075 0.000 1.190 85 Y CA -0.925 57.271 58.100 0.160 0.000 1.215 85 Y CB 1.029 39.595 38.460 0.176 0.000 1.221 85 Y HN 0.030 nan 8.280 nan 0.000 0.486 86 I N 3.984 124.689 120.570 0.225 0.000 2.328 86 I HA 0.231 4.300 4.170 -0.168 0.000 0.287 86 I C -0.708 175.507 176.117 0.164 0.000 1.012 86 I CA -0.754 60.632 61.300 0.144 0.000 1.195 86 I CB 0.152 38.205 38.000 0.088 0.000 1.350 86 I HN 0.508 nan 8.210 nan 0.000 0.464 87 N N 5.625 124.404 118.700 0.132 0.000 2.361 87 N HA 0.653 5.292 4.740 -0.168 0.000 0.302 87 N C -0.697 174.820 175.510 0.011 0.000 1.074 87 N CA -0.489 52.587 53.050 0.043 0.000 0.850 87 N CB 2.711 41.196 38.487 -0.002 0.000 1.228 87 N HN 0.314 nan 8.380 nan 0.000 0.491 88 V N -1.170 118.624 119.914 -0.199 0.000 2.815 88 V HA 0.738 4.757 4.120 -0.168 0.000 0.314 88 V C -1.050 174.792 176.094 -0.420 0.000 1.064 88 V CA -0.726 61.463 62.300 -0.184 0.000 0.952 88 V CB 1.337 32.993 31.823 -0.278 0.000 1.020 88 V HN 0.343 nan 8.190 nan 0.000 0.439 89 F N 2.893 122.719 119.950 -0.206 0.000 2.449 89 F HA 0.647 5.072 4.527 -0.170 0.000 0.342 89 F C 0.308 176.019 175.800 -0.147 0.000 1.127 89 F CA -0.964 56.953 58.000 -0.138 0.000 0.975 89 F CB 1.462 40.441 39.000 -0.035 0.000 1.146 89 F HN 0.404 nan 8.300 nan 0.000 0.444 90 I N 2.618 123.137 120.570 -0.085 0.000 2.634 90 I HA 0.012 4.081 4.170 -0.168 0.000 0.284 90 I C 0.423 176.499 176.117 -0.069 0.000 1.124 90 I CA 0.032 61.187 61.300 -0.241 0.000 1.417 90 I CB 0.459 38.043 38.000 -0.693 0.000 1.396 90 I HN 0.471 nan 8.210 nan 0.000 0.571 91 D N 5.448 125.812 120.400 -0.061 0.000 2.402 91 D HA 0.044 4.584 4.640 -0.168 0.000 0.235 91 D C 0.630 176.969 176.300 0.065 0.000 1.226 91 D CA 0.110 54.152 54.000 0.070 0.000 0.918 91 D CB 0.373 41.224 40.800 0.084 0.000 1.043 91 D HN 0.321 nan 8.370 nan 0.000 0.506 92 Y N 3.081 123.451 120.300 0.116 0.000 2.181 92 Y HA -0.108 4.343 4.550 -0.165 0.000 0.288 92 Y C -0.638 175.366 175.900 0.173 0.000 1.146 92 Y CA 1.125 59.333 58.100 0.180 0.000 1.164 92 Y CB -1.269 37.296 38.460 0.175 0.000 0.982 92 Y HN 0.435 nan 8.280 nan 0.000 0.515 93 P HA -0.267 nan 4.420 nan 0.000 0.218 93 P C 1.358 178.619 177.300 -0.065 0.000 1.165 93 P CA 2.375 65.516 63.100 0.069 0.000 0.922 93 P CB -0.080 31.587 31.700 -0.054 0.000 0.794 94 H N -3.137 115.998 119.070 0.108 0.000 2.403 94 H HA -0.022 4.434 4.556 -0.167 0.000 0.298 94 H C 1.999 177.359 175.328 0.052 0.000 1.059 94 H CA 0.885 56.966 56.048 0.054 0.000 1.363 94 H CB -1.002 28.797 29.762 0.061 0.000 1.410 94 H HN 0.131 nan 8.280 nan 0.000 0.528 95 F N 1.803 121.790 119.950 0.061 0.000 2.069 95 F HA -0.214 4.211 4.527 -0.169 0.000 0.298 95 F C 2.592 178.383 175.800 -0.015 0.000 1.113 95 F CA 1.481 59.481 58.000 -0.001 0.000 1.214 95 F CB -0.534 38.410 39.000 -0.092 0.000 0.978 95 F HN 0.102 nan 8.300 nan 0.000 0.474 96 A N 0.690 123.516 122.820 0.010 0.000 1.883 96 A HA -0.216 4.003 4.320 -0.168 0.000 0.217 96 A C 2.389 179.755 177.584 -0.364 0.000 1.186 96 A CA 1.955 53.891 52.037 -0.168 0.000 0.624 96 A CB -0.829 18.144 19.000 -0.045 0.000 0.822 96 A HN 0.477 nan 8.150 nan 0.000 0.444 97 R N -0.693 119.559 120.500 -0.413 0.000 2.070 97 R HA -0.080 4.159 4.340 -0.168 0.000 0.233 97 R C 2.103 178.316 176.300 -0.145 0.000 1.137 97 R CA 1.714 57.656 56.100 -0.263 0.000 0.945 97 R CB -0.561 29.654 30.300 -0.142 0.000 0.845 97 R HN 0.585 nan 8.270 nan 0.000 0.430 98 I N 1.012 121.494 120.570 -0.146 0.000 2.226 98 I HA -0.289 3.781 4.170 -0.168 0.000 0.245 98 I C 2.537 178.552 176.117 -0.171 0.000 1.100 98 I CA 0.901 62.113 61.300 -0.146 0.000 1.374 98 I CB -0.299 37.648 38.000 -0.088 0.000 1.057 98 I HN 0.247 nan 8.210 nan 0.000 0.413 99 L N 1.076 122.141 121.223 -0.262 0.000 2.005 99 L HA -0.197 4.042 4.340 -0.168 0.000 0.207 99 L C 2.578 179.331 176.870 -0.194 0.000 1.072 99 L CA 2.134 56.813 54.840 -0.270 0.000 0.744 99 L CB -0.577 41.191 42.059 -0.484 0.000 0.895 99 L HN 0.158 nan 8.230 nan 0.000 0.433 100 I N 0.576 121.065 120.570 -0.135 0.000 2.226 100 I HA -0.299 3.770 4.170 -0.168 0.000 0.245 100 I C 2.475 178.636 176.117 0.073 0.000 1.100 100 I CA 1.258 62.536 61.300 -0.036 0.000 1.374 100 I CB -1.678 36.357 38.000 0.058 0.000 1.057 100 I HN 0.483 nan 8.210 nan 0.000 0.413 101 N N 1.003 119.778 118.700 0.125 0.000 2.166 101 N HA -0.236 4.403 4.740 -0.168 0.000 0.186 101 N C 1.573 177.056 175.510 -0.045 0.000 1.019 101 N CA 1.670 54.723 53.050 0.006 0.000 0.856 101 N CB 0.036 38.283 38.487 -0.400 0.000 0.993 101 N HN 0.350 nan 8.380 nan 0.000 0.426 102 D N 0.365 120.721 120.400 -0.072 0.000 2.149 102 D HA 0.006 4.545 4.640 -0.168 0.000 0.201 102 D C 2.199 178.465 176.300 -0.056 0.000 0.972 102 D CA 0.627 54.609 54.000 -0.029 0.000 0.835 102 D CB -0.033 40.780 40.800 0.022 0.000 0.966 102 D HN 0.291 nan 8.370 nan 0.000 0.476 103 I N -0.192 120.208 120.570 -0.285 0.000 2.226 103 I HA -0.228 3.841 4.170 -0.168 0.000 0.245 103 I C 1.890 177.899 176.117 -0.181 0.000 1.100 103 I CA 0.467 61.424 61.300 -0.571 0.000 1.374 103 I CB -0.087 37.431 38.000 -0.802 0.000 1.057 103 I HN 0.114 nan 8.210 nan 0.000 0.413 104 L N 0.564 121.735 121.223 -0.086 0.000 2.093 104 L HA -0.114 4.125 4.340 -0.168 0.000 0.208 104 L C 2.640 179.525 176.870 0.024 0.000 1.085 104 L CA 1.975 56.813 54.840 -0.003 0.000 0.755 104 L CB -1.353 40.744 42.059 0.063 0.000 0.904 104 L HN 0.186 nan 8.230 nan 0.000 0.435 105 A N -0.707 122.127 122.820 0.023 0.000 1.873 105 A HA -0.181 4.038 4.320 -0.168 0.000 0.215 105 A C 2.308 179.921 177.584 0.047 0.000 1.186 105 A CA 1.427 53.481 52.037 0.028 0.000 0.616 105 A CB -0.322 18.685 19.000 0.011 0.000 0.823 105 A HN 0.358 nan 8.150 nan 0.000 0.442 106 K N -1.040 119.409 120.400 0.081 0.000 2.155 106 K HA 0.130 4.350 4.320 -0.168 0.000 0.203 106 K C 1.576 178.253 176.600 0.127 0.000 1.052 106 K CA 0.549 56.908 56.287 0.120 0.000 0.948 106 K CB -0.417 32.218 32.500 0.225 0.000 0.728 106 K HN 0.604 nan 8.250 nan 0.000 0.448 107 G N 2.485 111.355 108.800 0.118 0.000 2.629 107 G HA2 -0.370 3.489 3.960 -0.168 0.000 0.313 107 G HA3 -0.370 3.489 3.960 -0.168 0.000 0.313 107 G C 0.382 175.385 174.900 0.172 0.000 1.217 107 G CA 0.721 45.885 45.100 0.107 0.000 0.994 107 G HN 0.289 nan 8.290 nan 0.000 0.549 108 D N 1.066 121.547 120.400 0.135 0.000 2.351 108 D HA -0.005 4.534 4.640 -0.168 0.000 0.216 108 D C 2.420 178.900 176.300 0.300 0.000 0.968 108 D CA 0.885 54.982 54.000 0.161 0.000 0.899 108 D CB -0.101 40.735 40.800 0.060 0.000 0.907 108 D HN 0.500 nan 8.370 nan 0.000 0.514 109 R N -0.740 119.898 120.500 0.229 0.000 2.334 109 R HA 0.077 4.317 4.340 -0.168 0.000 0.216 109 R C 1.492 177.868 176.300 0.126 0.000 0.905 109 R CA -0.406 55.768 56.100 0.123 0.000 1.064 109 R CB -0.019 30.275 30.300 -0.010 0.000 1.046 109 R HN 0.045 nan 8.270 nan 0.000 0.508 110 F N 1.597 121.648 119.950 0.168 0.000 2.039 110 F HA -0.231 4.196 4.527 -0.166 0.000 0.296 110 F C 1.923 177.824 175.800 0.168 0.000 1.119 110 F CA 2.171 60.272 58.000 0.168 0.000 1.211 110 F CB -0.731 38.402 39.000 0.222 0.000 0.956 110 F HN 0.022 nan 8.300 nan 0.000 0.496 111 G N -0.115 108.680 108.800 -0.008 0.000 3.262 111 G HA2 0.182 4.041 3.960 -0.168 0.000 0.228 111 G HA3 0.182 4.041 3.960 -0.168 0.000 0.228 111 G C 0.363 175.011 174.900 -0.420 0.000 1.197 111 G CA 0.416 45.311 45.100 -0.341 0.000 0.819 111 G HN 0.622 nan 8.290 nan 0.000 0.531 112 S N -0.806 114.416 115.700 -0.795 0.000 2.624 112 S HA 0.669 5.038 4.470 -0.168 0.000 0.263 112 S C 0.075 174.364 174.600 -0.519 0.000 1.287 112 S CA -0.071 57.472 58.200 -1.094 0.000 0.990 112 S CB 1.873 64.309 63.200 -1.273 0.000 0.950 112 S HN 0.288 nan 8.310 nan 0.000 0.561 113 S N -0.907 114.553 115.700 -0.398 0.000 2.596 113 S HA 0.395 4.764 4.470 -0.168 0.000 0.270 113 S C -0.943 173.525 174.600 -0.221 0.000 1.155 113 S CA -0.723 57.323 58.200 -0.257 0.000 0.827 113 S CB 1.462 64.541 63.200 -0.203 0.000 1.130 113 S HN 0.801 nan 8.310 nan 0.000 0.467 114 E N 1.567 121.652 120.200 -0.192 0.000 2.624 114 E HA 0.231 4.481 4.350 -0.168 0.000 0.210 114 E C 1.119 177.584 176.600 -0.225 0.000 0.997 114 E CA -0.084 56.200 56.400 -0.193 0.000 0.999 114 E CB 0.330 29.940 29.700 -0.151 0.000 1.040 114 E HN 0.635 nan 8.360 nan 0.000 0.469 115 I N 0.577 121.010 120.570 -0.229 0.000 2.530 115 I HA -0.143 3.927 4.170 -0.168 0.000 0.257 115 I C 1.669 177.524 176.117 -0.436 0.000 1.179 115 I CA 1.164 62.324 61.300 -0.233 0.000 1.440 115 I CB 0.220 38.134 38.000 -0.143 0.000 1.087 115 I HN 0.099 nan 8.210 nan 0.000 0.440 116 G N 0.650 109.004 108.800 -0.744 0.000 3.141 116 G HA2 0.033 3.893 3.960 -0.168 0.000 0.218 116 G HA3 0.033 3.893 3.960 -0.168 0.000 0.218 116 G C 0.394 174.899 174.900 -0.658 0.000 1.170 116 G CA -0.429 43.800 45.100 -1.453 0.000 0.769 116 G HN 0.265 nan 8.290 nan 0.000 0.546 117 K N 0.477 120.657 120.400 -0.368 0.000 2.543 117 K HA 0.241 4.460 4.320 -0.168 0.000 0.279 117 K C 1.452 177.960 176.600 -0.154 0.000 1.001 117 K CA 0.820 56.983 56.287 -0.206 0.000 1.088 117 K CB 0.327 32.736 32.500 -0.152 0.000 0.863 117 K HN 0.222 nan 8.250 nan 0.000 0.488 118 G N 1.986 110.724 108.800 -0.102 0.000 2.186 118 G HA2 -0.284 3.575 3.960 -0.168 0.000 0.266 118 G HA3 -0.284 3.575 3.960 -0.168 0.000 0.266 118 G C -0.243 174.635 174.900 -0.035 0.000 0.982 118 G CA 0.335 45.397 45.100 -0.063 0.000 0.670 118 G HN 0.425 nan 8.290 nan 0.000 0.533 119 K N 0.172 120.557 120.400 -0.024 0.000 2.182 119 K HA 0.518 4.737 4.320 -0.168 0.000 0.262 119 K C -0.025 176.654 176.600 0.130 0.000 0.957 119 K CA -0.737 55.597 56.287 0.078 0.000 0.842 119 K CB 2.004 34.610 32.500 0.176 0.000 1.099 119 K HN 0.323 nan 8.250 nan 0.000 0.438 120 K N 1.888 122.339 120.400 0.085 0.000 2.206 120 K HA 0.404 4.623 4.320 -0.168 0.000 0.264 120 K C -1.062 175.551 176.600 0.021 0.000 0.967 120 K CA -0.630 55.683 56.287 0.044 0.000 0.844 120 K CB 1.205 33.691 32.500 -0.024 0.000 1.099 120 K HN 0.224 nan 8.250 nan 0.000 0.441 121 V N 5.941 125.854 119.914 -0.003 0.000 2.540 121 V HA 0.424 4.443 4.120 -0.168 0.000 0.302 121 V C -0.244 175.796 176.094 -0.090 0.000 1.035 121 V CA -0.849 61.407 62.300 -0.074 0.000 0.873 121 V CB 1.623 33.358 31.823 -0.146 0.000 0.992 121 V HN 0.742 nan 8.190 nan 0.000 0.428 122 I N 4.567 125.053 120.570 -0.139 0.000 2.321 122 I HA 0.429 4.498 4.170 -0.168 0.000 0.291 122 I C -0.629 175.429 176.117 -0.099 0.000 0.998 122 I CA -0.623 60.596 61.300 -0.135 0.000 1.227 122 I CB 1.877 39.737 38.000 -0.233 0.000 1.368 122 I HN 0.288 nan 8.210 nan 0.000 0.466 123 V N 6.575 126.461 119.914 -0.048 0.000 2.357 123 V HA 0.274 4.293 4.120 -0.168 0.000 0.284 123 V C -0.002 176.095 176.094 0.005 0.000 1.018 123 V CA -0.590 61.710 62.300 0.000 0.000 0.841 123 V CB 1.517 33.364 31.823 0.041 0.000 0.991 123 V HN 0.695 nan 8.190 nan 0.000 0.437 124 E N 5.279 125.499 120.200 0.035 0.000 2.133 124 E HA 0.583 4.832 4.350 -0.168 0.000 0.274 124 E C -1.021 175.660 176.600 0.136 0.000 0.930 124 E CA -0.498 55.924 56.400 0.036 0.000 0.770 124 E CB 1.106 30.837 29.700 0.053 0.000 1.104 124 E HN 0.977 nan 8.360 nan 0.000 0.403 125 H N 1.101 120.245 119.070 0.125 0.000 2.960 125 H HA 0.517 4.972 4.556 -0.168 0.000 0.338 125 H C 0.511 175.924 175.328 0.140 0.000 1.261 125 H CA 0.186 56.309 56.048 0.125 0.000 1.136 125 H CB 1.240 31.049 29.762 0.079 0.000 1.875 125 H HN 0.510 nan 8.280 nan 0.000 0.550 126 T N -0.303 114.480 114.554 0.382 0.000 13.777 126 T HA -0.339 3.910 4.350 -0.168 0.000 0.419 126 T C 0.699 175.425 174.700 0.043 0.000 1.441 126 T CA 2.395 64.621 62.100 0.210 0.000 2.345 126 T CB -2.095 66.935 68.868 0.270 0.000 2.780 126 T HN 1.424 nan 8.240 nan 0.000 0.449 127 S N 0.912 116.574 115.700 -0.063 0.000 3.378 127 S HA -0.091 4.278 4.470 -0.168 0.000 0.365 127 S C 0.096 174.611 174.600 -0.141 0.000 0.951 127 S CA 0.474 58.609 58.200 -0.109 0.000 1.274 127 S CB -1.262 61.984 63.200 0.078 0.000 0.915 127 S HN 0.837 nan 8.310 nan 0.000 0.513 128 V N 1.807 121.555 119.914 -0.276 0.000 2.863 128 V HA 0.286 4.305 4.120 -0.168 0.000 0.307 128 V C 0.877 176.750 176.094 -0.368 0.000 1.061 128 V CA -1.157 60.933 62.300 -0.350 0.000 1.024 128 V CB 1.043 32.510 31.823 -0.593 0.000 1.049 128 V HN 0.504 nan 8.190 nan 0.000 0.471 129 N N 4.042 122.552 118.700 -0.316 0.000 2.492 129 N HA 0.136 4.775 4.740 -0.168 0.000 0.260 129 N C -2.168 173.157 175.510 -0.309 0.000 1.215 129 N CA -1.141 51.740 53.050 -0.283 0.000 0.923 129 N CB 0.614 38.987 38.487 -0.190 0.000 1.092 129 N HN 0.438 nan 8.380 nan 0.000 0.448 130 P HA 0.065 nan 4.420 nan 0.000 0.225 130 P C -0.105 177.173 177.300 -0.038 0.000 1.768 130 P CA 0.134 63.083 63.100 -0.252 0.000 0.943 130 P CB -0.614 30.849 31.700 -0.396 0.000 1.936 131 T N -2.095 112.406 114.554 -0.088 0.000 3.403 131 T HA 0.247 4.496 4.350 -0.168 0.000 0.308 131 T C 0.085 174.714 174.700 -0.118 0.000 0.952 131 T CA -0.403 61.684 62.100 -0.021 0.000 0.970 131 T CB -0.024 68.830 68.868 -0.022 0.000 1.189 131 T HN 0.349 nan 8.240 nan 0.000 0.528 132 K N -0.333 119.932 120.400 -0.225 0.000 2.615 132 K HA 0.635 4.854 4.320 -0.168 0.000 0.291 132 K C -3.600 172.731 176.600 -0.449 0.000 1.017 132 K CA -1.918 54.153 56.287 -0.361 0.000 0.882 132 K CB 0.939 33.141 32.500 -0.496 0.000 1.522 132 K HN -0.143 nan 8.250 nan 0.000 0.412 133 P HA 0.232 nan 4.420 nan 0.000 0.282 133 P C -0.745 176.219 177.300 -0.560 0.000 1.259 133 P CA -0.675 62.033 63.100 -0.654 0.000 0.826 133 P CB 0.698 31.697 31.700 -1.169 0.000 1.064 134 L N 3.049 124.050 121.223 -0.369 0.000 2.380 134 L HA 0.206 4.445 4.340 -0.168 0.000 0.273 134 L C 1.325 178.130 176.870 -0.109 0.000 1.138 134 L CA 0.121 54.828 54.840 -0.221 0.000 0.832 134 L CB -0.773 41.204 42.059 -0.137 0.000 1.124 134 L HN 0.545 nan 8.230 nan 0.000 0.454 135 H N 1.665 120.737 119.070 0.004 0.000 2.713 135 H HA 0.354 4.809 4.556 -0.168 0.000 0.340 135 H C 0.476 175.659 175.328 -0.242 0.000 1.271 135 H CA -1.064 54.824 56.048 -0.268 0.000 1.306 135 H CB 0.878 30.289 29.762 -0.584 0.000 1.839 135 H HN 0.370 nan 8.280 nan 0.000 0.627 136 M N 0.841 120.411 119.600 -0.049 0.000 2.195 136 M HA -0.098 4.281 4.480 -0.168 0.000 0.260 136 M C 2.286 178.644 176.300 0.097 0.000 1.066 136 M CA 1.598 56.889 55.300 -0.015 0.000 1.089 136 M CB -1.578 30.922 32.600 -0.168 0.000 1.377 136 M HN 0.943 nan 8.290 nan 0.000 0.411 137 G N -0.837 108.086 108.800 0.205 0.000 2.421 137 G HA2 -0.218 3.641 3.960 -0.168 0.000 0.216 137 G HA3 -0.218 3.641 3.960 -0.168 0.000 0.216 137 G C 1.308 176.238 174.900 0.050 0.000 1.171 137 G CA 0.886 46.060 45.100 0.125 0.000 0.775 137 G HN 0.541 nan 8.290 nan 0.000 0.543 138 H N 0.541 119.685 119.070 0.123 0.000 2.387 138 H HA 0.123 4.578 4.556 -0.168 0.000 0.299 138 H C 2.882 178.173 175.328 -0.062 0.000 1.090 138 H CA 0.790 56.794 56.048 -0.073 0.000 1.332 138 H CB 0.091 29.696 29.762 -0.261 0.000 1.386 138 H HN 0.432 nan 8.280 nan 0.000 0.516 139 A N 1.196 124.058 122.820 0.070 0.000 1.933 139 A HA -0.205 4.014 4.320 -0.168 0.000 0.218 139 A C 2.247 179.798 177.584 -0.055 0.000 1.175 139 A CA 1.625 53.670 52.037 0.013 0.000 0.628 139 A CB -0.485 18.534 19.000 0.031 0.000 0.814 139 A HN 0.370 nan 8.150 nan 0.000 0.444 140 R N 0.407 120.860 120.500 -0.079 0.000 2.081 140 R HA -0.170 4.069 4.340 -0.168 0.000 0.235 140 R C 2.136 178.225 176.300 -0.352 0.000 1.131 140 R CA 1.898 57.889 56.100 -0.182 0.000 0.960 140 R CB -0.441 29.745 30.300 -0.189 0.000 0.856 140 R HN 0.580 nan 8.270 nan 0.000 0.436 141 N N 0.557 119.024 118.700 -0.387 0.000 2.058 141 N HA -0.167 4.472 4.740 -0.168 0.000 0.191 141 N C 1.602 176.962 175.510 -0.251 0.000 1.037 141 N CA 2.010 54.826 53.050 -0.390 0.000 0.848 141 N CB -0.353 38.101 38.487 -0.055 0.000 1.021 141 N HN 0.361 nan 8.380 nan 0.000 0.422 142 A N 1.489 124.202 122.820 -0.178 0.000 1.908 142 A HA -0.117 4.103 4.320 -0.168 0.000 0.218 142 A C 2.270 179.562 177.584 -0.487 0.000 1.181 142 A CA 1.307 53.153 52.037 -0.317 0.000 0.627 142 A CB -0.553 18.399 19.000 -0.081 0.000 0.818 142 A HN 0.362 nan 8.150 nan 0.000 0.445 143 I N -0.722 119.682 120.570 -0.277 0.000 2.252 143 I HA -0.143 3.926 4.170 -0.168 0.000 0.245 143 I C 2.330 178.311 176.117 -0.226 0.000 1.102 143 I CA 0.858 62.026 61.300 -0.219 0.000 1.385 143 I CB -1.426 36.504 38.000 -0.116 0.000 1.064 143 I HN 0.172 nan 8.210 nan 0.000 0.414 144 L N 1.245 122.331 121.223 -0.229 0.000 2.012 144 L HA -0.127 4.112 4.340 -0.168 0.000 0.210 144 L C 2.626 179.396 176.870 -0.167 0.000 1.073 144 L CA 2.196 56.937 54.840 -0.166 0.000 0.748 144 L CB -1.816 40.136 42.059 -0.178 0.000 0.891 144 L HN 0.253 nan 8.230 nan 0.000 0.431 145 G N -1.457 107.176 108.800 -0.277 0.000 2.402 145 G HA2 -0.320 3.539 3.960 -0.168 0.000 0.216 145 G HA3 -0.320 3.539 3.960 -0.168 0.000 0.216 145 G C 1.376 176.165 174.900 -0.185 0.000 1.162 145 G CA 0.923 45.906 45.100 -0.196 0.000 0.777 145 G HN 0.424 nan 8.290 nan 0.000 0.539 146 D N -0.089 120.072 120.400 -0.398 0.000 2.097 146 D HA -0.109 4.430 4.640 -0.168 0.000 0.195 146 D C 2.624 178.845 176.300 -0.131 0.000 0.989 146 D CA 1.041 54.912 54.000 -0.214 0.000 0.827 146 D CB -0.095 40.551 40.800 -0.256 0.000 0.966 146 D HN 0.145 nan 8.370 nan 0.000 0.456 147 V N 0.388 120.222 119.914 -0.133 0.000 2.427 147 V HA -0.208 3.811 4.120 -0.168 0.000 0.248 147 V C 2.447 178.504 176.094 -0.062 0.000 1.051 147 V CA 1.143 63.387 62.300 -0.093 0.000 1.048 147 V CB -0.413 31.368 31.823 -0.070 0.000 0.666 147 V HN 0.327 nan 8.190 nan 0.000 0.456 148 M N 0.058 119.623 119.600 -0.058 0.000 2.108 148 M HA -0.141 4.238 4.480 -0.168 0.000 0.261 148 M C 2.413 178.691 176.300 -0.036 0.000 1.066 148 M CA 2.214 57.485 55.300 -0.049 0.000 1.107 148 M CB -1.466 31.105 32.600 -0.049 0.000 1.356 148 M HN 0.413 nan 8.290 nan 0.000 0.406 149 A N 0.113 122.922 122.820 -0.017 0.000 1.902 149 A HA -0.193 4.027 4.320 -0.168 0.000 0.217 149 A C 2.322 179.925 177.584 0.033 0.000 1.181 149 A CA 1.729 53.771 52.037 0.010 0.000 0.623 149 A CB -0.591 18.426 19.000 0.029 0.000 0.818 149 A HN 0.471 nan 8.150 nan 0.000 0.443 150 R N -0.526 119.980 120.500 0.009 0.000 2.073 150 R HA -0.054 4.185 4.340 -0.168 0.000 0.234 150 R C 2.047 178.404 176.300 0.095 0.000 1.134 150 R CA 1.688 57.811 56.100 0.039 0.000 0.952 150 R CB -0.528 29.718 30.300 -0.091 0.000 0.850 150 R HN 0.577 nan 8.270 nan 0.000 0.433 151 I N 0.881 121.479 120.570 0.047 0.000 2.179 151 I HA -0.303 3.766 4.170 -0.168 0.000 0.242 151 I C 2.224 178.423 176.117 0.138 0.000 1.088 151 I CA 1.380 62.728 61.300 0.080 0.000 1.357 151 I CB -0.309 37.698 38.000 0.013 0.000 1.051 151 I HN 0.150 nan 8.210 nan 0.000 0.409 152 L N 0.063 121.330 121.223 0.074 0.000 2.083 152 L HA -0.189 4.050 4.340 -0.168 0.000 0.209 152 L C 2.724 179.741 176.870 0.246 0.000 1.083 152 L CA 1.321 56.223 54.840 0.103 0.000 0.752 152 L CB -0.565 41.440 42.059 -0.092 0.000 0.899 152 L HN 0.184 nan 8.230 nan 0.000 0.433 153 R N -0.925 119.696 120.500 0.201 0.000 2.115 153 R HA -0.121 4.119 4.340 -0.168 0.000 0.226 153 R C 2.255 178.708 176.300 0.256 0.000 1.100 153 R CA 1.173 57.400 56.100 0.212 0.000 0.980 153 R CB -0.237 30.176 30.300 0.188 0.000 0.875 153 R HN 0.272 nan 8.270 nan 0.000 0.445 154 F N 0.744 120.747 119.950 0.088 0.000 2.325 154 F HA -0.058 4.368 4.527 -0.168 0.000 0.299 154 F C 1.545 177.352 175.800 0.012 0.000 1.090 154 F CA 0.735 58.767 58.000 0.052 0.000 1.392 154 F CB 0.290 39.327 39.000 0.061 0.000 1.053 154 F HN -0.051 nan 8.300 nan 0.000 0.521 155 L N -0.456 120.860 121.223 0.154 0.000 2.612 155 L HA 0.214 4.454 4.340 -0.168 0.000 0.230 155 L C 1.598 178.424 176.870 -0.073 0.000 1.140 155 L CA 0.674 55.539 54.840 0.042 0.000 0.896 155 L CB -0.577 41.598 42.059 0.194 0.000 1.065 155 L HN 0.379 nan 8.230 nan 0.000 0.447 156 G N -1.433 107.340 108.800 -0.046 0.000 2.175 156 G HA2 -0.316 3.543 3.960 -0.168 0.000 0.244 156 G HA3 -0.316 3.543 3.960 -0.168 0.000 0.244 156 G C 0.067 174.884 174.900 -0.139 0.000 0.982 156 G CA -0.401 44.620 45.100 -0.131 0.000 0.641 156 G HN 0.256 nan 8.290 nan 0.000 0.527 157 Y N 1.133 121.422 120.300 -0.018 0.000 2.336 157 Y HA 0.455 4.904 4.550 -0.168 0.000 0.331 157 Y C 0.971 176.865 175.900 -0.010 0.000 1.211 157 Y CA 0.116 58.205 58.100 -0.018 0.000 1.346 157 Y CB 0.681 39.129 38.460 -0.020 0.000 1.271 157 Y HN 0.284 nan 8.280 nan 0.000 0.538 158 E N 2.106 122.393 120.200 0.145 0.000 2.229 158 E HA 0.447 4.696 4.350 -0.168 0.000 0.283 158 E C -1.654 174.995 176.600 0.082 0.000 1.030 158 E CA -0.403 56.042 56.400 0.076 0.000 0.836 158 E CB 0.703 30.418 29.700 0.025 0.000 1.068 158 E HN 0.423 nan 8.360 nan 0.000 0.401 159 V N 4.502 124.457 119.914 0.067 0.000 2.604 159 V HA 0.298 4.318 4.120 -0.168 0.000 0.305 159 V C -0.508 175.611 176.094 0.043 0.000 1.043 159 V CA -0.737 61.590 62.300 0.045 0.000 0.888 159 V CB 1.672 33.525 31.823 0.051 0.000 0.995 159 V HN 0.797 nan 8.190 nan 0.000 0.429 160 E N 3.578 123.794 120.200 0.027 0.000 2.182 160 E HA 0.545 4.795 4.350 -0.168 0.000 0.258 160 E C -1.643 174.977 176.600 0.035 0.000 0.879 160 E CA -0.476 55.957 56.400 0.056 0.000 0.754 160 E CB 1.945 31.682 29.700 0.061 0.000 1.162 160 E HN 0.473 nan 8.360 nan 0.000 0.419 161 V N 5.262 125.204 119.914 0.048 0.000 2.406 161 V HA 0.201 4.221 4.120 -0.168 0.000 0.272 161 V C -0.035 176.069 176.094 0.017 0.000 1.043 161 V CA -0.319 61.982 62.300 0.002 0.000 0.915 161 V CB 1.198 33.000 31.823 -0.034 0.000 0.988 161 V HN 0.732 nan 8.190 nan 0.000 0.466 162 Q N 3.447 123.236 119.800 -0.018 0.000 2.306 162 Q HA 0.489 4.729 4.340 -0.168 0.000 0.265 162 Q C -0.630 175.337 176.000 -0.056 0.000 1.022 162 Q CA -0.772 55.027 55.803 -0.006 0.000 0.853 162 Q CB 2.132 30.893 28.738 0.039 0.000 1.327 162 Q HN 0.632 nan 8.270 nan 0.000 0.449 163 N N 1.461 120.072 118.700 -0.147 0.000 2.531 163 N HA 0.128 4.767 4.740 -0.168 0.000 0.268 163 N C -2.094 173.228 175.510 -0.313 0.000 1.023 163 N CA -0.428 52.429 53.050 -0.321 0.000 0.896 163 N CB 0.714 38.730 38.487 -0.786 0.000 1.233 163 N HN 0.533 nan 8.380 nan 0.000 0.512 164 Y N 5.563 125.685 120.300 -0.296 0.000 2.365 164 Y HA 0.451 4.900 4.550 -0.168 0.000 0.340 164 Y C -0.590 175.017 175.900 -0.487 0.000 1.016 164 Y CA -0.643 57.260 58.100 -0.328 0.000 1.196 164 Y CB 0.487 38.848 38.460 -0.166 0.000 1.167 164 Y HN 0.336 nan 8.280 nan 0.000 0.509 165 I N 6.683 126.442 120.570 -1.350 0.000 2.328 165 I HA 0.125 4.195 4.170 -0.168 0.000 0.287 165 I C -0.364 174.921 176.117 -1.387 0.000 1.012 165 I CA -0.656 59.798 61.300 -1.411 0.000 1.195 165 I CB 1.029 37.842 38.000 -1.980 0.000 1.350 165 I HN 0.617 nan 8.210 nan 0.000 0.464 166 D N 6.116 125.864 120.400 -1.087 0.000 2.517 166 D HA 0.053 4.593 4.640 -0.168 0.000 0.220 166 D C 0.848 176.875 176.300 -0.455 0.000 1.158 166 D CA -0.153 53.447 54.000 -0.667 0.000 0.992 166 D CB 0.538 41.169 40.800 -0.281 0.000 1.058 166 D HN 0.443 nan 8.370 nan 0.000 0.516 167 D N 2.176 122.298 120.400 -0.464 0.000 2.340 167 D HA -0.070 4.469 4.640 -0.168 0.000 0.220 167 D C 1.275 177.427 176.300 -0.246 0.000 1.039 167 D CA 0.035 53.719 54.000 -0.526 0.000 0.866 167 D CB 0.094 40.635 40.800 -0.431 0.000 0.913 167 D HN 0.422 nan 8.370 nan 0.000 0.523 168 L N -0.234 120.926 121.223 -0.105 0.000 2.858 168 L HA 0.351 4.591 4.340 -0.168 0.000 0.251 168 L C 1.338 178.247 176.870 0.064 0.000 1.149 168 L CA -0.401 54.440 54.840 0.002 0.000 0.955 168 L CB 0.747 42.782 42.059 -0.041 0.000 1.289 168 L HN -0.032 nan 8.230 nan 0.000 0.542 169 G N -0.036 108.811 108.800 0.078 0.000 2.606 169 G HA2 0.165 4.024 3.960 -0.168 0.000 0.252 169 G HA3 0.165 4.024 3.960 -0.168 0.000 0.252 169 G C 0.797 175.781 174.900 0.140 0.000 1.206 169 G CA -0.382 44.793 45.100 0.126 0.000 0.861 169 G HN 0.019 nan 8.290 nan 0.000 0.561 170 I N -0.522 120.121 120.570 0.122 0.000 2.264 170 I HA -0.196 3.873 4.170 -0.168 0.000 0.248 170 I C 2.553 178.736 176.117 0.110 0.000 1.111 170 I CA 1.722 63.083 61.300 0.101 0.000 1.382 170 I CB -0.155 37.891 38.000 0.078 0.000 1.060 170 I HN 0.634 nan 8.210 nan 0.000 0.418 171 Q N -0.716 119.143 119.800 0.099 0.000 2.046 171 Q HA -0.232 4.008 4.340 -0.168 0.000 0.200 171 Q C 2.294 178.366 176.000 0.121 0.000 0.975 171 Q CA 2.036 57.889 55.803 0.082 0.000 0.836 171 Q CB -0.350 28.370 28.738 -0.030 0.000 0.896 171 Q HN 0.582 nan 8.270 nan 0.000 0.428 172 F N 0.868 120.819 119.950 0.001 0.000 2.186 172 F HA -0.110 4.316 4.527 -0.168 0.000 0.299 172 F C 2.060 177.922 175.800 0.103 0.000 1.090 172 F CA 1.188 59.194 58.000 0.010 0.000 1.307 172 F CB -0.389 38.573 39.000 -0.063 0.000 1.019 172 F HN 0.013 nan 8.300 nan 0.000 0.489 173 A N -0.019 122.825 122.820 0.040 0.000 1.940 173 A HA -0.244 3.975 4.320 -0.168 0.000 0.219 173 A C 2.157 179.792 177.584 0.084 0.000 1.176 173 A CA 1.912 53.971 52.037 0.037 0.000 0.631 173 A CB -0.813 18.247 19.000 0.100 0.000 0.814 173 A HN 0.596 nan 8.150 nan 0.000 0.446 174 Q N -0.479 119.385 119.800 0.106 0.000 2.046 174 Q HA -0.115 4.124 4.340 -0.168 0.000 0.200 174 Q C 2.222 178.362 176.000 0.233 0.000 0.975 174 Q CA 2.016 57.922 55.803 0.173 0.000 0.836 174 Q CB -0.433 28.438 28.738 0.221 0.000 0.896 174 Q HN 0.747 nan 8.270 nan 0.000 0.428 175 V N -2.233 117.770 119.914 0.149 0.000 2.667 175 V HA -0.190 3.829 4.120 -0.168 0.000 0.252 175 V C 1.947 178.046 176.094 0.008 0.000 1.065 175 V CA 1.277 63.652 62.300 0.125 0.000 1.083 175 V CB -0.925 30.957 31.823 0.098 0.000 0.692 175 V HN 0.258 nan 8.190 nan 0.000 0.468 176 Y N 0.534 120.643 120.300 -0.319 0.000 2.200 176 Y HA -0.155 4.294 4.550 -0.168 0.000 0.290 176 Y C 2.313 178.186 175.900 -0.045 0.000 1.137 176 Y CA 1.541 59.441 58.100 -0.334 0.000 1.163 176 Y CB -0.605 37.515 38.460 -0.567 0.000 0.988 176 Y HN 0.431 nan 8.280 nan 0.000 0.518 177 W N 0.736 121.964 121.300 -0.120 0.000 2.338 177 W HA -0.125 4.434 4.660 -0.168 0.000 0.304 177 W C 2.420 178.856 176.519 -0.137 0.000 1.212 177 W CA 2.654 59.923 57.345 -0.126 0.000 1.264 177 W CB -0.835 28.599 29.460 -0.043 0.000 1.142 177 W HN 0.106 nan 8.180 nan 0.000 0.512 178 G N -0.927 107.922 108.800 0.082 0.000 2.418 178 G HA2 -0.385 3.474 3.960 -0.168 0.000 0.217 178 G HA3 -0.385 3.474 3.960 -0.168 0.000 0.217 178 G C 1.324 176.082 174.900 -0.235 0.000 1.158 178 G CA 1.127 46.176 45.100 -0.085 0.000 0.771 178 G HN 0.444 nan 8.290 nan 0.000 0.545 179 Y N 1.013 121.088 120.300 -0.374 0.000 2.224 179 Y HA 0.037 4.486 4.550 -0.168 0.000 0.289 179 Y C 2.454 178.035 175.900 -0.531 0.000 1.146 179 Y CA 1.168 58.948 58.100 -0.533 0.000 1.182 179 Y CB -0.104 37.996 38.460 -0.599 0.000 0.983 179 Y HN 0.116 nan 8.280 nan 0.000 0.524 180 L N -0.419 120.431 121.223 -0.621 0.000 2.095 180 L HA -0.077 4.162 4.340 -0.168 0.000 0.204 180 L C 1.966 178.485 176.870 -0.585 0.000 1.080 180 L CA 1.191 55.649 54.840 -0.638 0.000 0.759 180 L CB -0.277 41.423 42.059 -0.597 0.000 0.914 180 L HN 0.071 nan 8.230 nan 0.000 0.439 181 R N -0.234 119.825 120.500 -0.735 0.000 2.397 181 R HA 0.260 4.499 4.340 -0.168 0.000 0.241 181 R C 0.385 176.360 176.300 -0.542 0.000 0.914 181 R CA 0.133 55.809 56.100 -0.706 0.000 1.071 181 R CB 0.565 30.224 30.300 -1.067 0.000 1.116 181 R HN 0.315 nan 8.270 nan 0.000 0.524 182 L N 0.195 121.158 121.223 -0.434 0.000 3.393 182 L HA 0.268 4.507 4.340 -0.168 0.000 0.319 182 L C 1.345 178.139 176.870 -0.128 0.000 1.309 182 L CA -0.165 54.538 54.840 -0.230 0.000 0.962 182 L CB 0.618 42.585 42.059 -0.152 0.000 1.391 182 L HN -0.073 nan 8.230 nan 0.000 0.607 183 K N 0.911 121.185 120.400 -0.210 0.000 2.362 183 K HA -0.203 4.016 4.320 -0.168 0.000 0.202 183 K C 1.356 177.956 176.600 0.000 0.000 1.045 183 K CA 1.559 57.759 56.287 -0.145 0.000 0.936 183 K CB 0.412 32.740 32.500 -0.286 0.000 0.747 183 K HN 0.343 nan 8.250 nan 0.000 0.467 184 E N 0.431 120.611 120.200 -0.033 0.000 2.046 184 E HA -0.123 4.126 4.350 -0.168 0.000 0.190 184 E C 1.846 178.458 176.600 0.019 0.000 0.982 184 E CA 0.926 57.319 56.400 -0.012 0.000 0.800 184 E CB -0.042 29.639 29.700 -0.031 0.000 0.756 184 E HN 0.210 nan 8.360 nan 0.000 0.449 185 E N -0.006 120.212 120.200 0.030 0.000 2.106 185 E HA -0.137 4.112 4.350 -0.168 0.000 0.192 185 E C 1.866 178.523 176.600 0.094 0.000 0.984 185 E CA 0.511 56.942 56.400 0.051 0.000 0.806 185 E CB -0.244 29.490 29.700 0.057 0.000 0.750 185 E HN 0.237 nan 8.360 nan 0.000 0.458 186 F N 2.598 122.545 119.950 -0.004 0.000 2.075 186 F HA -0.186 4.241 4.527 -0.168 0.000 0.297 186 F C 2.104 177.932 175.800 0.048 0.000 1.113 186 F CA 1.465 59.491 58.000 0.043 0.000 1.218 186 F CB -0.019 39.012 39.000 0.051 0.000 0.984 186 F HN -0.099 nan 8.300 nan 0.000 0.472 187 E N 0.408 120.594 120.200 -0.024 0.000 2.160 187 E HA -0.250 3.999 4.350 -0.168 0.000 0.195 187 E C 2.337 178.854 176.600 -0.139 0.000 0.991 187 E CA 1.156 57.483 56.400 -0.120 0.000 0.810 187 E CB -0.561 29.146 29.700 0.011 0.000 0.742 187 E HN 0.505 nan 8.360 nan 0.000 0.466 188 R N 0.642 121.092 120.500 -0.083 0.000 2.066 188 R HA -0.047 4.192 4.340 -0.168 0.000 0.232 188 R C 2.487 178.736 176.300 -0.084 0.000 1.131 188 R CA 0.918 56.980 56.100 -0.062 0.000 0.955 188 R CB -0.247 30.037 30.300 -0.027 0.000 0.851 188 R HN 0.093 nan 8.270 nan 0.000 0.432 189 I N 0.805 121.314 120.570 -0.101 0.000 2.163 189 I HA -0.343 3.727 4.170 -0.168 0.000 0.243 189 I C 2.470 178.505 176.117 -0.136 0.000 1.085 189 I CA 1.222 62.471 61.300 -0.086 0.000 1.347 189 I CB -0.225 37.748 38.000 -0.045 0.000 1.044 189 I HN 0.285 nan 8.210 nan 0.000 0.408 190 M N 0.231 119.663 119.600 -0.281 0.000 2.065 190 M HA -0.213 4.166 4.480 -0.168 0.000 0.259 190 M C 2.110 178.333 176.300 -0.128 0.000 1.069 190 M CA 1.794 56.945 55.300 -0.248 0.000 1.110 190 M CB -1.536 30.831 32.600 -0.389 0.000 1.328 190 M HN 0.299 nan 8.290 nan 0.000 0.405 191 N N 0.512 119.144 118.700 -0.114 0.000 2.149 191 N HA -0.175 4.464 4.740 -0.168 0.000 0.188 191 N C 1.615 177.095 175.510 -0.051 0.000 1.019 191 N CA 1.301 54.312 53.050 -0.066 0.000 0.857 191 N CB -0.318 38.137 38.487 -0.053 0.000 0.997 191 N HN 0.534 nan 8.380 nan 0.000 0.426 192 E N 0.555 120.725 120.200 -0.051 0.000 2.072 192 E HA -0.047 4.202 4.350 -0.168 0.000 0.191 192 E C 2.126 178.705 176.600 -0.036 0.000 0.985 192 E CA 0.488 56.866 56.400 -0.036 0.000 0.801 192 E CB -0.090 29.594 29.700 -0.028 0.000 0.750 192 E HN 0.300 nan 8.360 nan 0.000 0.452 193 L N 0.820 122.018 121.223 -0.041 0.000 2.093 193 L HA -0.159 4.080 4.340 -0.168 0.000 0.208 193 L C 2.577 179.416 176.870 -0.051 0.000 1.085 193 L CA 0.739 55.551 54.840 -0.047 0.000 0.755 193 L CB -0.322 41.715 42.059 -0.037 0.000 0.904 193 L HN 0.061 nan 8.230 nan 0.000 0.435 194 R N 0.176 120.650 120.500 -0.043 0.000 2.097 194 R HA -0.170 4.069 4.340 -0.168 0.000 0.236 194 R C 2.023 178.306 176.300 -0.028 0.000 1.135 194 R CA 1.279 57.360 56.100 -0.032 0.000 0.934 194 R CB -0.762 29.521 30.300 -0.029 0.000 0.846 194 R HN 0.338 nan 8.270 nan 0.000 0.431 195 E N 0.558 120.741 120.200 -0.028 0.000 2.331 195 E HA -0.154 4.095 4.350 -0.168 0.000 0.199 195 E C 1.919 178.504 176.600 -0.025 0.000 1.008 195 E CA 0.707 57.093 56.400 -0.023 0.000 0.843 195 E CB -0.164 29.522 29.700 -0.022 0.000 0.761 195 E HN 0.285 nan 8.360 nan 0.000 0.507 196 R N -0.537 119.943 120.500 -0.033 0.000 2.193 196 R HA -0.002 4.237 4.340 -0.168 0.000 0.213 196 R C 1.038 177.317 176.300 -0.034 0.000 1.055 196 R CA 0.709 56.787 56.100 -0.037 0.000 0.995 196 R CB 0.015 30.284 30.300 -0.051 0.000 0.893 196 R HN 0.186 nan 8.270 nan 0.000 0.459 197 G N 1.727 110.507 108.800 -0.032 0.000 2.314 197 G HA2 -0.207 3.652 3.960 -0.168 0.000 0.292 197 G HA3 -0.207 3.652 3.960 -0.168 0.000 0.292 197 G C 0.571 175.457 174.900 -0.024 0.000 1.059 197 G CA -0.150 44.938 45.100 -0.021 0.000 0.982 197 G HN 0.144 nan 8.290 nan 0.000 0.505 198 L N -0.698 120.493 121.223 -0.052 0.000 2.095 198 L HA 0.243 4.482 4.340 -0.168 0.000 0.204 198 L C 1.756 178.622 176.870 -0.008 0.000 1.080 198 L CA 2.669 57.473 54.840 -0.059 0.000 0.759 198 L CB -0.743 41.197 42.059 -0.199 0.000 0.914 198 L HN 0.850 nan 8.230 nan 0.000 0.439 199 K N -2.720 117.678 120.400 -0.002 0.000 2.658 199 K HA 0.127 4.346 4.320 -0.168 0.000 0.293 199 K C -0.269 176.349 176.600 0.030 0.000 1.026 199 K CA -0.696 55.611 56.287 0.035 0.000 0.871 199 K CB 0.827 33.371 32.500 0.073 0.000 1.524 199 K HN -0.364 nan 8.250 nan 0.000 0.400 200 D N 0.701 121.124 120.400 0.039 0.000 2.103 200 D HA -0.182 4.357 4.640 -0.168 0.000 0.190 200 D C 0.109 176.432 176.300 0.038 0.000 0.997 200 D CA 2.020 56.039 54.000 0.032 0.000 0.833 200 D CB -0.111 40.708 40.800 0.031 0.000 0.961 200 D HN 0.539 nan 8.370 nan 0.000 0.447 201 N N 0.031 118.765 118.700 0.057 0.000 2.804 201 N HA 0.146 4.785 4.740 -0.168 0.000 0.251 201 N C -2.577 172.993 175.510 0.099 0.000 1.250 201 N CA -1.544 51.548 53.050 0.071 0.000 0.820 201 N CB 1.397 39.929 38.487 0.074 0.000 1.156 201 N HN -0.160 nan 8.380 nan 0.000 0.512 202 P HA 0.049 nan 4.420 nan 0.000 0.261 202 P C 1.022 178.434 177.300 0.187 0.000 1.650 202 P CA 0.020 63.209 63.100 0.150 0.000 0.846 202 P CB -0.125 31.601 31.700 0.042 0.000 1.758 203 I N 1.143 121.817 120.570 0.174 0.000 2.614 203 I HA -0.214 3.855 4.170 -0.168 0.000 0.258 203 I C 1.597 177.835 176.117 0.202 0.000 1.189 203 I CA 1.406 62.837 61.300 0.217 0.000 1.462 203 I CB 0.035 38.170 38.000 0.224 0.000 1.092 203 I HN -0.033 nan 8.210 nan 0.000 0.442 204 D N -0.705 119.781 120.400 0.143 0.000 2.097 204 D HA -0.270 4.269 4.640 -0.168 0.000 0.197 204 D C 1.878 178.180 176.300 0.002 0.000 0.984 204 D CA 1.729 55.745 54.000 0.026 0.000 0.826 204 D CB -0.833 39.922 40.800 -0.075 0.000 0.973 204 D HN 0.425 nan 8.370 nan 0.000 0.460 205 H N 1.036 120.144 119.070 0.062 0.000 2.321 205 H HA 0.150 4.605 4.556 -0.168 0.000 0.300 205 H C 2.302 177.753 175.328 0.206 0.000 1.087 205 H CA 1.909 58.035 56.048 0.131 0.000 1.319 205 H CB -0.386 29.470 29.762 0.156 0.000 1.379 205 H HN 0.295 nan 8.280 nan 0.000 0.501 206 A N 0.556 123.553 122.820 0.296 0.000 1.883 206 A HA -0.171 4.048 4.320 -0.168 0.000 0.217 206 A C 2.176 179.963 177.584 0.338 0.000 1.186 206 A CA 1.609 53.796 52.037 0.249 0.000 0.624 206 A CB -0.735 18.343 19.000 0.129 0.000 0.822 206 A HN 0.257 nan 8.150 nan 0.000 0.444 207 L N -0.144 121.276 121.223 0.330 0.000 2.093 207 L HA -0.040 4.199 4.340 -0.168 0.000 0.208 207 L C 2.682 179.718 176.870 0.276 0.000 1.085 207 L CA 1.781 56.798 54.840 0.295 0.000 0.755 207 L CB -1.243 40.935 42.059 0.197 0.000 0.904 207 L HN 0.405 nan 8.230 nan 0.000 0.435 208 G N -0.983 107.944 108.800 0.212 0.000 2.418 208 G HA2 -0.226 3.633 3.960 -0.168 0.000 0.217 208 G HA3 -0.226 3.633 3.960 -0.168 0.000 0.217 208 G C 1.671 176.930 174.900 0.599 0.000 1.158 208 G CA 0.822 46.072 45.100 0.250 0.000 0.771 208 G HN 0.354 nan 8.290 nan 0.000 0.545 209 L N -0.516 121.037 121.223 0.550 0.000 2.093 209 L HA 0.036 4.275 4.340 -0.168 0.000 0.208 209 L C 2.683 179.747 176.870 0.322 0.000 1.085 209 L CA 0.288 55.380 54.840 0.421 0.000 0.755 209 L CB -0.345 41.895 42.059 0.302 0.000 0.904 209 L HN 0.198 nan 8.230 nan 0.000 0.435 210 L N -0.867 120.552 121.223 0.327 0.000 2.083 210 L HA -0.267 3.972 4.340 -0.168 0.000 0.209 210 L C 2.460 179.492 176.870 0.271 0.000 1.083 210 L CA 1.674 56.686 54.840 0.287 0.000 0.752 210 L CB -0.724 41.536 42.059 0.336 0.000 0.899 210 L HN 0.192 nan 8.230 nan 0.000 0.433 211 Y N -0.831 119.598 120.300 0.214 0.000 2.193 211 Y HA -0.269 4.180 4.550 -0.168 0.000 0.285 211 Y C 2.279 178.287 175.900 0.180 0.000 1.166 211 Y CA 2.023 60.236 58.100 0.187 0.000 1.181 211 Y CB -0.529 38.039 38.460 0.179 0.000 0.976 211 Y HN 0.030 nan 8.280 nan 0.000 0.520 212 V N 0.226 120.216 119.914 0.127 0.000 2.343 212 V HA -0.270 3.749 4.120 -0.168 0.000 0.247 212 V C 2.217 178.292 176.094 -0.031 0.000 1.051 212 V CA 2.222 64.540 62.300 0.030 0.000 1.036 212 V CB -0.584 31.319 31.823 0.132 0.000 0.654 212 V HN 0.277 nan 8.190 nan 0.000 0.451 213 E N -0.019 120.205 120.200 0.040 0.000 2.047 213 E HA -0.141 4.108 4.350 -0.168 0.000 0.191 213 E C 2.170 178.795 176.600 0.043 0.000 0.987 213 E CA 1.187 57.618 56.400 0.053 0.000 0.799 213 E CB -0.535 29.223 29.700 0.098 0.000 0.752 213 E HN 0.385 nan 8.360 nan 0.000 0.449 214 V N 2.528 122.470 119.914 0.047 0.000 2.295 214 V HA -0.311 3.708 4.120 -0.168 0.000 0.246 214 V C 2.279 178.299 176.094 -0.124 0.000 1.049 214 V CA 1.999 64.340 62.300 0.068 0.000 1.024 214 V CB -0.856 31.046 31.823 0.131 0.000 0.648 214 V HN 0.472 nan 8.190 nan 0.000 0.447 215 N N 1.162 119.681 118.700 -0.302 0.000 2.104 215 N HA -0.294 4.345 4.740 -0.168 0.000 0.190 215 N C 2.046 177.468 175.510 -0.147 0.000 1.024 215 N CA 2.292 55.158 53.050 -0.306 0.000 0.853 215 N CB -0.312 37.895 38.487 -0.465 0.000 1.008 215 N HN 0.457 nan 8.380 nan 0.000 0.424 216 R N 0.662 121.103 120.500 -0.098 0.000 2.091 216 R HA -0.002 4.237 4.340 -0.168 0.000 0.238 216 R C 2.432 178.713 176.300 -0.032 0.000 1.136 216 R CA 1.160 57.234 56.100 -0.043 0.000 0.959 216 R CB -0.044 30.248 30.300 -0.014 0.000 0.856 216 R HN 0.163 nan 8.270 nan 0.000 0.437 217 R N 0.557 121.045 120.500 -0.019 0.000 2.081 217 R HA -0.090 4.149 4.340 -0.168 0.000 0.235 217 R C 2.318 178.574 176.300 -0.074 0.000 1.131 217 R CA 1.386 57.483 56.100 -0.006 0.000 0.960 217 R CB -0.887 29.454 30.300 0.068 0.000 0.856 217 R HN 0.355 nan 8.270 nan 0.000 0.436 218 L N 0.810 121.954 121.223 -0.131 0.000 2.046 218 L HA -0.167 4.073 4.340 -0.168 0.000 0.208 218 L C 2.290 179.104 176.870 -0.093 0.000 1.077 218 L CA 1.463 56.211 54.840 -0.154 0.000 0.747 218 L CB -0.467 41.488 42.059 -0.174 0.000 0.896 218 L HN 0.247 nan 8.230 nan 0.000 0.432 219 E N 0.024 120.182 120.200 -0.070 0.000 2.072 219 E HA -0.198 4.051 4.350 -0.168 0.000 0.191 219 E C 1.523 178.103 176.600 -0.033 0.000 0.985 219 E CA 1.191 57.565 56.400 -0.044 0.000 0.801 219 E CB -0.084 29.596 29.700 -0.032 0.000 0.750 219 E HN 0.460 nan 8.360 nan 0.000 0.452 220 D N 0.292 120.675 120.400 -0.030 0.000 2.317 220 D HA -0.047 4.492 4.640 -0.168 0.000 0.211 220 D C 0.312 176.601 176.300 -0.019 0.000 0.966 220 D CA 0.747 54.737 54.000 -0.017 0.000 0.876 220 D CB 0.053 40.850 40.800 -0.006 0.000 0.927 220 D HN -0.015 nan 8.370 nan 0.000 0.519 221 N N -0.352 118.328 118.700 -0.034 0.000 2.751 221 N HA 0.077 4.717 4.740 -0.168 0.000 0.234 221 N C -2.232 173.242 175.510 -0.060 0.000 1.403 221 N CA -1.405 51.624 53.050 -0.035 0.000 0.747 221 N CB 1.291 39.764 38.487 -0.023 0.000 1.326 221 N HN -0.237 nan 8.380 nan 0.000 0.532 222 P HA -0.186 nan 4.420 nan 0.000 0.218 222 P C 0.533 177.793 177.300 -0.066 0.000 1.146 222 P CA 1.231 64.296 63.100 -0.058 0.000 0.820 222 P CB 0.533 32.210 31.700 -0.038 0.000 0.778 223 E N -0.258 119.909 120.200 -0.055 0.000 2.338 223 E HA -0.038 4.211 4.350 -0.168 0.000 0.197 223 E C 2.155 178.708 176.600 -0.078 0.000 1.007 223 E CA 0.470 56.840 56.400 -0.051 0.000 0.849 223 E CB -0.548 29.134 29.700 -0.029 0.000 0.774 223 E HN 0.422 nan 8.360 nan 0.000 0.506 224 L N 0.673 121.823 121.223 -0.121 0.000 2.362 224 L HA -0.123 4.116 4.340 -0.168 0.000 0.219 224 L C 2.476 179.187 176.870 -0.265 0.000 1.134 224 L CA 0.757 55.470 54.840 -0.212 0.000 0.807 224 L CB -0.360 41.504 42.059 -0.325 0.000 0.927 224 L HN 0.148 nan 8.230 nan 0.000 0.447 225 E N 0.730 120.816 120.200 -0.190 0.000 2.171 225 E HA -0.251 3.998 4.350 -0.168 0.000 0.197 225 E C 1.741 178.269 176.600 -0.120 0.000 0.997 225 E CA 1.243 57.548 56.400 -0.158 0.000 0.810 225 E CB 0.149 29.791 29.700 -0.097 0.000 0.738 225 E HN 0.521 nan 8.360 nan 0.000 0.467 226 N N 0.782 119.428 118.700 -0.090 0.000 2.166 226 N HA -0.165 4.474 4.740 -0.168 0.000 0.186 226 N C 1.550 177.033 175.510 -0.044 0.000 1.019 226 N CA 1.197 54.217 53.050 -0.049 0.000 0.856 226 N CB -0.207 38.263 38.487 -0.028 0.000 0.993 226 N HN 0.368 nan 8.380 nan 0.000 0.426 227 E N 0.381 120.534 120.200 -0.078 0.000 2.106 227 E HA -0.068 4.181 4.350 -0.168 0.000 0.192 227 E C 1.851 178.419 176.600 -0.053 0.000 0.984 227 E CA 0.466 56.847 56.400 -0.032 0.000 0.806 227 E CB 0.080 29.771 29.700 -0.014 0.000 0.750 227 E HN 0.231 nan 8.360 nan 0.000 0.458 228 I N 0.874 121.329 120.570 -0.191 0.000 2.179 228 I HA -0.215 3.855 4.170 -0.168 0.000 0.242 228 I C 2.349 178.458 176.117 -0.014 0.000 1.088 228 I CA 1.233 62.456 61.300 -0.128 0.000 1.357 228 I CB -0.852 37.036 38.000 -0.187 0.000 1.051 228 I HN -0.003 nan 8.210 nan 0.000 0.409 229 R N 1.056 121.542 120.500 -0.023 0.000 2.105 229 R HA -0.213 4.027 4.340 -0.168 0.000 0.239 229 R C 1.973 178.292 176.300 0.031 0.000 1.135 229 R CA 1.695 57.799 56.100 0.008 0.000 0.967 229 R CB -0.724 29.575 30.300 -0.001 0.000 0.861 229 R HN 0.430 nan 8.270 nan 0.000 0.442 230 D N -0.575 119.847 120.400 0.037 0.000 2.144 230 D HA -0.102 4.438 4.640 -0.168 0.000 0.200 230 D C 1.574 177.926 176.300 0.087 0.000 0.978 230 D CA 0.898 54.932 54.000 0.058 0.000 0.833 230 D CB 0.097 40.934 40.800 0.062 0.000 0.961 230 D HN 0.050 nan 8.370 nan 0.000 0.470 231 I N 0.568 121.209 120.570 0.117 0.000 2.226 231 I HA -0.198 3.871 4.170 -0.168 0.000 0.245 231 I C 2.454 178.650 176.117 0.131 0.000 1.100 231 I CA 1.009 62.410 61.300 0.168 0.000 1.374 231 I CB -0.985 37.161 38.000 0.243 0.000 1.057 231 I HN 0.311 nan 8.210 nan 0.000 0.413 232 M N 0.520 120.179 119.600 0.099 0.000 2.117 232 M HA -0.264 4.115 4.480 -0.168 0.000 0.262 232 M C 2.333 178.668 176.300 0.059 0.000 1.065 232 M CA 1.772 57.119 55.300 0.079 0.000 1.114 232 M CB -0.113 32.527 32.600 0.067 0.000 1.361 232 M HN 0.059 nan 8.290 nan 0.000 0.408 233 K N 0.256 120.688 120.400 0.053 0.000 2.057 233 K HA -0.193 4.026 4.320 -0.168 0.000 0.207 233 K C 1.747 178.373 176.600 0.043 0.000 1.049 233 K CA 1.637 57.947 56.287 0.039 0.000 0.931 233 K CB 0.019 32.541 32.500 0.037 0.000 0.714 233 K HN 0.320 nan 8.250 nan 0.000 0.440 234 K N 0.319 120.756 120.400 0.062 0.000 2.211 234 K HA -0.069 4.150 4.320 -0.168 0.000 0.203 234 K C 2.034 178.671 176.600 0.061 0.000 1.050 234 K CA 0.928 57.255 56.287 0.068 0.000 0.945 234 K CB 0.025 32.581 32.500 0.094 0.000 0.732 234 K HN 0.176 nan 8.250 nan 0.000 0.451 235 L N 0.772 122.027 121.223 0.054 0.000 2.131 235 L HA -0.119 4.121 4.340 -0.168 0.000 0.206 235 L C 1.917 178.796 176.870 0.015 0.000 1.087 235 L CA 1.163 56.018 54.840 0.026 0.000 0.767 235 L CB -0.164 41.908 42.059 0.022 0.000 0.917 235 L HN 0.178 nan 8.230 nan 0.000 0.441 236 E N -0.390 119.819 120.200 0.015 0.000 2.285 236 E HA -0.125 4.124 4.350 -0.168 0.000 0.194 236 E C 2.090 178.687 176.600 -0.005 0.000 0.997 236 E CA 1.216 57.612 56.400 -0.006 0.000 0.845 236 E CB 0.078 29.770 29.700 -0.012 0.000 0.782 236 E HN 0.477 nan 8.360 nan 0.000 0.491 237 S N -1.075 114.631 115.700 0.011 0.000 2.503 237 S HA 0.208 4.578 4.470 -0.168 0.000 0.215 237 S C 1.690 176.300 174.600 0.016 0.000 1.003 237 S CA 0.380 58.586 58.200 0.011 0.000 0.910 237 S CB 0.707 63.918 63.200 0.018 0.000 0.790 237 S HN 0.328 nan 8.310 nan 0.000 0.514 238 G N 1.343 110.160 108.800 0.029 0.000 2.195 238 G HA2 -0.333 3.526 3.960 -0.168 0.000 0.246 238 G HA3 -0.333 3.526 3.960 -0.168 0.000 0.246 238 G C 0.604 175.540 174.900 0.059 0.000 0.984 238 G CA 0.537 45.664 45.100 0.045 0.000 0.633 238 G HN 0.533 nan 8.290 nan 0.000 0.525 239 E N -0.329 119.902 120.200 0.052 0.000 2.049 239 E HA -0.014 4.236 4.350 -0.168 0.000 0.198 239 E C 1.147 177.800 176.600 0.089 0.000 1.007 239 E CA 0.852 57.287 56.400 0.058 0.000 0.809 239 E CB -0.058 29.675 29.700 0.055 0.000 0.749 239 E HN 0.585 nan 8.360 nan 0.000 0.450 240 L N 0.254 121.541 121.223 0.108 0.000 2.360 240 L HA 0.249 4.488 4.340 -0.168 0.000 0.271 240 L C -0.807 176.159 176.870 0.160 0.000 1.057 240 L CA -0.807 54.124 54.840 0.152 0.000 0.803 240 L CB 1.171 43.339 42.059 0.181 0.000 1.207 240 L HN 0.151 nan 8.230 nan 0.000 0.445 241 Y N 0.688 121.006 120.300 0.030 0.000 2.447 241 Y HA 0.460 4.909 4.550 -0.168 0.000 0.325 241 Y C 0.495 176.361 175.900 -0.057 0.000 0.976 241 Y CA -0.972 57.113 58.100 -0.024 0.000 1.280 241 Y CB 1.544 40.001 38.460 -0.004 0.000 1.104 241 Y HN 0.548 nan 8.280 nan 0.000 0.486 242 G N 4.398 112.855 108.800 -0.572 0.000 3.324 242 G HA2 0.003 3.862 3.960 -0.168 0.000 0.251 242 G HA3 0.003 3.862 3.960 -0.168 0.000 0.251 242 G C 1.303 175.930 174.900 -0.454 0.000 1.072 242 G CA -0.257 44.470 45.100 -0.622 0.000 0.787 242 G HN 0.622 nan 8.290 nan 0.000 0.537 243 R N 0.747 120.715 120.500 -0.886 0.000 2.120 243 R HA -0.012 4.228 4.340 -0.168 0.000 0.234 243 R C 2.272 178.311 176.300 -0.436 0.000 1.123 243 R CA 1.605 57.280 56.100 -0.709 0.000 0.975 243 R CB -0.093 29.706 30.300 -0.835 0.000 0.866 243 R HN 0.310 nan 8.270 nan 0.000 0.446 244 K N 0.056 120.228 120.400 -0.380 0.000 2.057 244 K HA -0.177 4.043 4.320 -0.168 0.000 0.207 244 K C 1.922 178.498 176.600 -0.041 0.000 1.049 244 K CA 1.387 57.618 56.287 -0.093 0.000 0.931 244 K CB -0.143 32.380 32.500 0.039 0.000 0.714 244 K HN 0.149 nan 8.250 nan 0.000 0.440 245 L N 0.962 122.160 121.223 -0.042 0.000 1.994 245 L HA -0.074 4.165 4.340 -0.168 0.000 0.208 245 L C 2.221 179.130 176.870 0.065 0.000 1.071 245 L CA 2.138 56.956 54.840 -0.036 0.000 0.745 245 L CB -0.858 41.164 42.059 -0.061 0.000 0.892 245 L HN 0.219 nan 8.230 nan 0.000 0.431 246 A N -0.762 122.096 122.820 0.063 0.000 1.883 246 A HA -0.255 3.964 4.320 -0.168 0.000 0.217 246 A C 2.172 179.852 177.584 0.159 0.000 1.186 246 A CA 1.972 53.986 52.037 -0.037 0.000 0.624 246 A CB -0.739 18.002 19.000 -0.431 0.000 0.822 246 A HN 0.631 nan 8.150 nan 0.000 0.444 247 E N -0.482 119.853 120.200 0.224 0.000 2.085 247 E HA -0.220 4.029 4.350 -0.168 0.000 0.194 247 E C 2.015 178.820 176.600 0.341 0.000 0.994 247 E CA 1.371 58.029 56.400 0.430 0.000 0.801 247 E CB -0.204 29.654 29.700 0.263 0.000 0.743 247 E HN 0.738 nan 8.360 nan 0.000 0.453 248 E N 0.245 120.545 120.200 0.168 0.000 2.110 248 E HA -0.151 4.098 4.350 -0.168 0.000 0.193 248 E C 2.177 178.857 176.600 0.134 0.000 0.988 248 E CA 0.891 57.368 56.400 0.127 0.000 0.804 248 E CB 0.140 29.889 29.700 0.082 0.000 0.745 248 E HN 0.075 nan 8.360 nan 0.000 0.458 249 V N 0.632 120.614 119.914 0.112 0.000 2.358 249 V HA -0.203 3.817 4.120 -0.168 0.000 0.246 249 V C 2.303 178.419 176.094 0.036 0.000 1.047 249 V CA 1.144 63.483 62.300 0.064 0.000 1.035 249 V CB -0.222 31.620 31.823 0.032 0.000 0.658 249 V HN 0.128 nan 8.190 nan 0.000 0.452 250 V N -0.136 119.810 119.914 0.054 0.000 2.343 250 V HA -0.224 3.795 4.120 -0.168 0.000 0.247 250 V C 2.697 178.900 176.094 0.182 0.000 1.051 250 V CA 1.789 64.085 62.300 -0.006 0.000 1.036 250 V CB -0.789 30.970 31.823 -0.106 0.000 0.654 250 V HN 0.445 nan 8.190 nan 0.000 0.451 251 R N 0.128 120.846 120.500 0.362 0.000 2.083 251 R HA -0.141 4.098 4.340 -0.168 0.000 0.237 251 R C 2.418 178.841 176.300 0.204 0.000 1.137 251 R CA 1.668 57.973 56.100 0.341 0.000 0.951 251 R CB -0.855 29.555 30.300 0.183 0.000 0.851 251 R HN 0.547 nan 8.270 nan 0.000 0.434 252 A N 1.220 124.126 122.820 0.143 0.000 1.898 252 A HA -0.190 4.029 4.320 -0.168 0.000 0.216 252 A C 2.119 179.756 177.584 0.088 0.000 1.181 252 A CA 1.183 53.290 52.037 0.117 0.000 0.620 252 A CB -0.388 18.678 19.000 0.109 0.000 0.819 252 A HN 0.371 nan 8.150 nan 0.000 0.442 253 Q N -1.019 118.797 119.800 0.027 0.000 2.170 253 Q HA -0.070 4.169 4.340 -0.168 0.000 0.203 253 Q C 2.042 178.049 176.000 0.012 0.000 0.976 253 Q CA 1.540 57.320 55.803 -0.038 0.000 0.858 253 Q CB -0.253 28.397 28.738 -0.147 0.000 0.907 253 Q HN 0.702 nan 8.270 nan 0.000 0.433 254 M N -0.369 119.269 119.600 0.064 0.000 2.419 254 M HA -0.099 4.280 4.480 -0.168 0.000 0.264 254 M C 2.001 178.425 176.300 0.207 0.000 1.082 254 M CA 0.609 55.962 55.300 0.089 0.000 1.119 254 M CB 0.198 32.890 32.600 0.154 0.000 1.398 254 M HN 0.048 nan 8.290 nan 0.000 0.453 255 V N 0.099 120.156 119.914 0.238 0.000 2.295 255 V HA -0.252 3.767 4.120 -0.168 0.000 0.246 255 V C 2.276 178.499 176.094 0.216 0.000 1.049 255 V CA 2.248 64.707 62.300 0.265 0.000 1.024 255 V CB -0.982 30.949 31.823 0.181 0.000 0.648 255 V HN 0.471 nan 8.190 nan 0.000 0.447 256 T N 0.431 115.075 114.554 0.149 0.000 2.684 256 T HA -0.223 4.027 4.350 -0.168 0.000 0.267 256 T C 2.007 176.772 174.700 0.109 0.000 1.036 256 T CA 2.365 64.536 62.100 0.119 0.000 1.148 256 T CB -0.542 68.372 68.868 0.076 0.000 0.863 256 T HN 0.787 nan 8.240 nan 0.000 0.436 257 T N -0.239 114.366 114.554 0.085 0.000 2.821 257 T HA -0.092 4.157 4.350 -0.168 0.000 0.267 257 T C 1.748 176.481 174.700 0.055 0.000 1.046 257 T CA 0.826 62.957 62.100 0.053 0.000 1.139 257 T CB -0.742 68.176 68.868 0.083 0.000 0.871 257 T HN 0.297 nan 8.240 nan 0.000 0.454 258 Y N 2.291 122.663 120.300 0.120 0.000 2.181 258 Y HA 0.052 4.501 4.550 -0.168 0.000 0.288 258 Y C 2.599 178.540 175.900 0.067 0.000 1.146 258 Y CA 0.757 58.913 58.100 0.094 0.000 1.164 258 Y CB -0.386 38.138 38.460 0.106 0.000 0.982 258 Y HN 0.228 nan 8.280 nan 0.000 0.515 259 K N -0.230 120.311 120.400 0.235 0.000 2.147 259 K HA -0.143 4.076 4.320 -0.168 0.000 0.205 259 K C 1.765 178.433 176.600 0.114 0.000 1.049 259 K CA 1.182 57.560 56.287 0.153 0.000 0.936 259 K CB -0.333 32.247 32.500 0.134 0.000 0.722 259 K HN 0.309 nan 8.250 nan 0.000 0.446 260 L N -0.343 120.939 121.223 0.099 0.000 2.554 260 L HA 0.046 4.285 4.340 -0.168 0.000 0.226 260 L C 0.904 177.797 176.870 0.038 0.000 1.137 260 L CA 0.386 55.263 54.840 0.062 0.000 0.863 260 L CB -0.040 42.043 42.059 0.040 0.000 0.985 260 L HN 0.466 nan 8.230 nan 0.000 0.451 261 G N 0.449 109.287 108.800 0.064 0.000 2.165 261 G HA2 -0.212 3.647 3.960 -0.168 0.000 0.226 261 G HA3 -0.212 3.647 3.960 -0.168 0.000 0.226 261 G C -0.167 174.728 174.900 -0.007 0.000 1.035 261 G CA -0.073 45.054 45.100 0.045 0.000 0.744 261 G HN 0.090 nan 8.290 nan 0.000 0.501 262 V N 0.532 120.424 119.914 -0.036 0.000 2.384 262 V HA 0.615 4.634 4.120 -0.168 0.000 0.287 262 V C 0.302 176.224 176.094 -0.285 0.000 1.020 262 V CA -0.538 61.663 62.300 -0.165 0.000 0.850 262 V CB 1.707 33.413 31.823 -0.194 0.000 0.987 262 V HN 0.347 nan 8.190 nan 0.000 0.436 263 K N 4.029 124.254 120.400 -0.292 0.000 2.328 263 K HA 0.716 4.935 4.320 -0.168 0.000 0.246 263 K C -1.709 174.637 176.600 -0.423 0.000 0.955 263 K CA -0.768 55.366 56.287 -0.255 0.000 0.817 263 K CB 2.498 35.043 32.500 0.076 0.000 1.208 263 K HN 0.520 nan 8.250 nan 0.000 0.432 264 Y N 0.121 120.407 120.300 -0.022 0.000 2.509 264 Y HA 0.199 4.648 4.550 -0.168 0.000 0.341 264 Y C 0.749 176.685 175.900 0.060 0.000 1.038 264 Y CA -0.736 57.340 58.100 -0.040 0.000 1.089 264 Y CB 1.447 39.821 38.460 -0.143 0.000 1.241 264 Y HN 0.605 nan 8.280 nan 0.000 0.468 265 D N 0.628 121.155 120.400 0.211 0.000 2.324 265 D HA 0.101 4.640 4.640 -0.168 0.000 0.212 265 D C -0.302 176.129 176.300 0.218 0.000 0.984 265 D CA 0.986 55.136 54.000 0.249 0.000 0.885 265 D CB 1.081 42.022 40.800 0.235 0.000 0.996 265 D HN 0.257 nan 8.370 nan 0.000 0.505 266 L N 1.237 122.499 121.223 0.064 0.000 2.455 266 L HA 0.358 4.598 4.340 -0.168 0.000 0.264 266 L C -1.628 175.168 176.870 -0.123 0.000 0.968 266 L CA -0.521 54.249 54.840 -0.116 0.000 0.827 266 L CB 2.411 44.229 42.059 -0.402 0.000 1.317 266 L HN -0.224 nan 8.230 nan 0.000 0.407 267 L N 4.878 126.008 121.223 -0.155 0.000 2.309 267 L HA 0.589 4.828 4.340 -0.168 0.000 0.282 267 L C -0.686 176.103 176.870 -0.134 0.000 1.036 267 L CA -0.881 53.784 54.840 -0.291 0.000 0.806 267 L CB 1.933 43.719 42.059 -0.455 0.000 1.220 267 L HN 0.280 nan 8.230 nan 0.000 0.429 268 V N 1.478 121.270 119.914 -0.203 0.000 2.376 268 V HA 0.310 4.329 4.120 -0.168 0.000 0.287 268 V C -0.885 175.059 176.094 -0.250 0.000 1.015 268 V CA -0.562 61.690 62.300 -0.081 0.000 0.834 268 V CB 1.265 33.118 31.823 0.049 0.000 1.001 268 V HN 0.567 nan 8.190 nan 0.000 0.428 269 W N 2.295 123.404 121.300 -0.317 0.000 2.365 269 W HA 0.493 5.053 4.660 -0.168 0.000 0.316 269 W C 1.373 177.694 176.519 -0.329 0.000 1.164 269 W CA -0.476 56.636 57.345 -0.388 0.000 1.204 269 W CB 0.944 30.194 29.460 -0.350 0.000 1.213 269 W HN 0.677 nan 8.180 nan 0.000 0.539 270 E N 1.428 121.507 120.200 -0.202 0.000 2.085 270 E HA -0.251 3.999 4.350 -0.168 0.000 0.194 270 E C 2.117 178.664 176.600 -0.088 0.000 0.994 270 E CA 2.560 58.890 56.400 -0.116 0.000 0.801 270 E CB -0.181 29.426 29.700 -0.156 0.000 0.743 270 E HN 0.364 nan 8.360 nan 0.000 0.453 271 S N -0.124 115.539 115.700 -0.061 0.000 2.399 271 S HA -0.163 4.206 4.470 -0.168 0.000 0.231 271 S C 1.531 176.086 174.600 -0.076 0.000 1.022 271 S CA 1.337 59.497 58.200 -0.066 0.000 0.983 271 S CB -0.300 62.858 63.200 -0.070 0.000 0.803 271 S HN 0.258 nan 8.310 nan 0.000 0.480 272 D N 1.413 121.769 120.400 -0.074 0.000 2.162 272 D HA 0.083 4.622 4.640 -0.168 0.000 0.203 272 D C 1.962 178.177 176.300 -0.142 0.000 0.967 272 D CA 0.559 54.489 54.000 -0.116 0.000 0.840 272 D CB -0.175 40.544 40.800 -0.134 0.000 0.972 272 D HN 0.324 nan 8.370 nan 0.000 0.482 273 I N 1.633 122.113 120.570 -0.151 0.000 2.286 273 I HA -0.181 3.888 4.170 -0.168 0.000 0.248 273 I C 2.672 178.715 176.117 -0.123 0.000 1.115 273 I CA 0.857 62.047 61.300 -0.183 0.000 1.392 273 I CB -0.995 36.874 38.000 -0.218 0.000 1.065 273 I HN -0.050 nan 8.210 nan 0.000 0.418 274 V N -0.924 118.928 119.914 -0.102 0.000 2.407 274 V HA -0.106 3.913 4.120 -0.168 0.000 0.245 274 V C 2.519 178.577 176.094 -0.061 0.000 1.041 274 V CA 0.971 63.224 62.300 -0.077 0.000 1.040 274 V CB -0.929 30.842 31.823 -0.087 0.000 0.671 274 V HN 0.205 nan 8.190 nan 0.000 0.455 275 R N 0.269 120.727 120.500 -0.069 0.000 2.120 275 R HA 0.035 4.274 4.340 -0.168 0.000 0.234 275 R C 2.057 178.322 176.300 -0.058 0.000 1.123 275 R CA 1.235 57.300 56.100 -0.059 0.000 0.975 275 R CB -0.266 29.994 30.300 -0.065 0.000 0.866 275 R HN 0.395 nan 8.270 nan 0.000 0.446 276 R N 1.122 121.576 120.500 -0.078 0.000 2.391 276 R HA 0.072 4.311 4.340 -0.168 0.000 0.249 276 R C -0.096 176.175 176.300 -0.048 0.000 0.957 276 R CA -0.016 56.041 56.100 -0.073 0.000 1.093 276 R CB 0.195 30.426 30.300 -0.114 0.000 1.156 276 R HN 0.033 nan 8.270 nan 0.000 0.526 277 K N 0.352 120.735 120.400 -0.030 0.000 3.035 277 K HA -0.217 4.002 4.320 -0.168 0.000 0.262 277 K C 1.019 177.627 176.600 0.014 0.000 1.024 277 K CA 0.335 56.625 56.287 0.004 0.000 0.748 277 K CB -2.289 30.214 32.500 0.005 0.000 1.247 277 K HN 0.308 nan 8.250 nan 0.000 0.482 278 L N -0.584 120.638 121.223 -0.002 0.000 2.012 278 L HA -0.163 4.077 4.340 -0.168 0.000 0.210 278 L C 2.298 179.202 176.870 0.057 0.000 1.073 278 L CA 1.770 56.614 54.840 0.007 0.000 0.748 278 L CB -0.184 41.846 42.059 -0.048 0.000 0.891 278 L HN 0.351 nan 8.230 nan 0.000 0.431 279 F N 0.923 120.836 119.950 -0.060 0.000 2.095 279 F HA -0.271 4.155 4.527 -0.168 0.000 0.298 279 F C 2.567 178.319 175.800 -0.080 0.000 1.104 279 F CA 2.036 59.998 58.000 -0.064 0.000 1.232 279 F CB -0.191 38.760 39.000 -0.081 0.000 0.987 279 F HN 0.237 nan 8.300 nan 0.000 0.475 280 E N 0.837 121.062 120.200 0.041 0.000 2.077 280 E HA -0.238 4.011 4.350 -0.168 0.000 0.193 280 E C 2.413 178.920 176.600 -0.156 0.000 0.989 280 E CA 1.793 58.141 56.400 -0.086 0.000 0.800 280 E CB -1.161 28.550 29.700 0.018 0.000 0.746 280 E HN 0.537 nan 8.360 nan 0.000 0.452 281 I N 1.829 122.348 120.570 -0.085 0.000 2.208 281 I HA -0.270 3.799 4.170 -0.168 0.000 0.245 281 I C 2.676 178.726 176.117 -0.112 0.000 1.097 281 I CA 1.264 62.525 61.300 -0.065 0.000 1.363 281 I CB -0.418 37.578 38.000 -0.006 0.000 1.051 281 I HN 0.080 nan 8.210 nan 0.000 0.413 282 A N 0.640 123.361 122.820 -0.164 0.000 1.877 282 A HA -0.191 4.029 4.320 -0.168 0.000 0.216 282 A C 2.118 179.507 177.584 -0.324 0.000 1.186 282 A CA 1.510 53.427 52.037 -0.201 0.000 0.620 282 A CB -0.786 18.087 19.000 -0.212 0.000 0.822 282 A HN 0.307 nan 8.150 nan 0.000 0.443 283 L N 0.045 120.950 121.223 -0.529 0.000 2.265 283 L HA -0.140 4.099 4.340 -0.168 0.000 0.215 283 L C 2.269 178.922 176.870 -0.362 0.000 1.117 283 L CA 1.744 56.200 54.840 -0.641 0.000 0.782 283 L CB -0.664 40.827 42.059 -0.947 0.000 0.914 283 L HN 0.481 nan 8.230 nan 0.000 0.441 284 E N -1.090 118.971 120.200 -0.232 0.000 2.150 284 E HA -0.223 4.026 4.350 -0.168 0.000 0.193 284 E C 2.042 178.598 176.600 -0.073 0.000 0.985 284 E CA 0.822 57.155 56.400 -0.112 0.000 0.814 284 E CB -0.095 29.561 29.700 -0.073 0.000 0.752 284 E HN 0.293 nan 8.360 nan 0.000 0.466 285 L N 0.343 121.509 121.223 -0.096 0.000 2.095 285 L HA -0.072 4.167 4.340 -0.168 0.000 0.204 285 L C 1.875 178.677 176.870 -0.114 0.000 1.080 285 L CA 1.140 55.942 54.840 -0.063 0.000 0.759 285 L CB -0.140 41.901 42.059 -0.030 0.000 0.914 285 L HN 0.057 nan 8.230 nan 0.000 0.439 286 L N -0.483 120.620 121.223 -0.201 0.000 2.083 286 L HA -0.142 4.097 4.340 -0.168 0.000 0.209 286 L C 2.596 179.500 176.870 0.057 0.000 1.083 286 L CA 1.628 56.285 54.840 -0.304 0.000 0.752 286 L CB -1.252 40.612 42.059 -0.324 0.000 0.899 286 L HN 0.244 nan 8.230 nan 0.000 0.433 287 S N -0.640 115.161 115.700 0.169 0.000 2.383 287 S HA -0.200 4.169 4.470 -0.168 0.000 0.229 287 S C 1.774 176.465 174.600 0.151 0.000 1.030 287 S CA 1.116 59.474 58.200 0.264 0.000 1.002 287 S CB -0.218 63.096 63.200 0.190 0.000 0.829 287 S HN 0.459 nan 8.310 nan 0.000 0.467 288 K N 1.164 121.609 120.400 0.074 0.000 2.515 288 K HA 0.053 4.273 4.320 -0.168 0.000 0.196 288 K C 0.618 177.251 176.600 0.055 0.000 1.038 288 K CA 0.238 56.556 56.287 0.052 0.000 0.967 288 K CB -0.051 32.465 32.500 0.026 0.000 0.780 288 K HN 0.224 nan 8.250 nan 0.000 0.483 289 N N 1.219 119.966 118.700 0.080 0.000 2.400 289 N HA -0.009 4.630 4.740 -0.168 0.000 0.288 289 N C 0.084 175.716 175.510 0.203 0.000 1.024 289 N CA -0.052 53.068 53.050 0.116 0.000 0.894 289 N CB 1.494 40.044 38.487 0.105 0.000 1.173 289 N HN 0.024 nan 8.380 nan 0.000 0.487 290 E N 2.109 122.393 120.200 0.141 0.000 2.472 290 E HA -0.057 4.192 4.350 -0.168 0.000 0.200 290 E C 0.386 177.099 176.600 0.188 0.000 1.046 290 E CA 1.031 57.513 56.400 0.136 0.000 0.871 290 E CB -0.102 29.631 29.700 0.056 0.000 0.806 290 E HN 0.480 nan 8.360 nan 0.000 0.533 291 N N -0.116 118.685 118.700 0.169 0.000 2.398 291 N HA 0.061 4.701 4.740 -0.168 0.000 0.188 291 N C -0.842 174.418 175.510 -0.416 0.000 1.122 291 N CA 0.378 53.395 53.050 -0.055 0.000 0.866 291 N CB 0.246 38.644 38.487 -0.148 0.000 0.970 291 N HN 0.148 nan 8.380 nan 0.000 0.462 292 F N 0.701 120.583 119.950 -0.112 0.000 2.518 292 F HA 0.390 4.816 4.527 -0.168 0.000 0.323 292 F C -0.138 175.375 175.800 -0.477 0.000 1.129 292 F CA -1.162 56.594 58.000 -0.406 0.000 0.920 292 F CB 1.019 39.929 39.000 -0.149 0.000 1.160 292 F HN -0.060 nan 8.300 nan 0.000 0.440 293 Y N -0.046 119.876 120.300 -0.629 0.000 2.818 293 Y HA 0.698 5.148 4.550 -0.168 0.000 0.341 293 Y C -1.884 173.724 175.900 -0.487 0.000 1.283 293 Y CA -2.189 55.605 58.100 -0.511 0.000 1.075 293 Y CB 0.887 39.218 38.460 -0.214 0.000 1.370 293 Y HN 0.330 nan 8.280 nan 0.000 0.448 294 I N 2.745 123.377 120.570 0.103 0.000 2.359 294 I HA 0.399 4.469 4.170 -0.168 0.000 0.284 294 I C -2.578 173.671 176.117 0.220 0.000 1.018 294 I CA -1.954 59.425 61.300 0.131 0.000 1.173 294 I CB 1.487 39.588 38.000 0.168 0.000 1.326 294 I HN 0.314 nan 8.210 nan 0.000 0.462 295 P HA 0.006 nan 4.420 nan 0.000 0.263 295 P C 0.692 178.065 177.300 0.123 0.000 1.195 295 P CA 0.360 63.584 63.100 0.206 0.000 0.762 295 P CB 1.000 32.838 31.700 0.231 0.000 0.799 296 S N 2.023 117.766 115.700 0.071 0.000 2.357 296 S HA -0.086 4.284 4.470 -0.168 0.000 0.221 296 S C 0.568 175.198 174.600 0.049 0.000 1.031 296 S CA 1.165 59.395 58.200 0.049 0.000 0.982 296 S CB -0.213 62.997 63.200 0.018 0.000 0.853 296 S HN 0.552 nan 8.310 nan 0.000 0.458 297 D N -0.878 119.549 120.400 0.045 0.000 2.936 297 D HA 0.617 5.157 4.640 -0.168 0.000 0.238 297 D C -0.255 176.073 176.300 0.048 0.000 1.248 297 D CA 0.605 54.628 54.000 0.039 0.000 0.903 297 D CB 1.374 42.187 40.800 0.021 0.000 1.544 297 D HN 0.485 nan 8.370 nan 0.000 0.543 298 G N 2.500 111.328 108.800 0.047 0.000 2.345 298 G HA2 0.052 3.911 3.960 -0.168 0.000 0.285 298 G HA3 0.052 3.911 3.960 -0.168 0.000 0.285 298 G C -0.009 174.897 174.900 0.009 0.000 1.297 298 G CA -0.484 44.645 45.100 0.047 0.000 0.875 298 G HN 0.294 nan 8.290 nan 0.000 0.506 299 K N -0.734 119.642 120.400 -0.040 0.000 2.147 299 K HA 0.057 4.276 4.320 -0.168 0.000 0.205 299 K C 0.727 177.102 176.600 -0.375 0.000 1.049 299 K CA 1.592 57.728 56.287 -0.251 0.000 0.936 299 K CB -0.252 32.002 32.500 -0.410 0.000 0.722 299 K HN 0.423 nan 8.250 nan 0.000 0.446 300 Y N 1.131 121.448 120.300 0.029 0.000 2.724 300 Y HA 0.277 4.726 4.550 -0.168 0.000 0.370 300 Y C -0.448 175.480 175.900 0.047 0.000 0.978 300 Y CA -0.901 57.219 58.100 0.034 0.000 1.443 300 Y CB -0.138 38.337 38.460 0.025 0.000 1.386 300 Y HN -0.210 nan 8.280 nan 0.000 0.557 301 R N 0.196 120.770 120.500 0.122 0.000 2.570 301 R HA 0.214 4.454 4.340 -0.168 0.000 0.277 301 R C 1.338 177.707 176.300 0.116 0.000 1.039 301 R CA 0.898 57.060 56.100 0.104 0.000 1.065 301 R CB 0.148 30.484 30.300 0.060 0.000 0.964 301 R HN 0.760 nan 8.270 nan 0.000 0.428 302 G N 0.952 109.823 108.800 0.118 0.000 2.180 302 G HA2 -0.343 3.516 3.960 -0.168 0.000 0.263 302 G HA3 -0.343 3.516 3.960 -0.168 0.000 0.263 302 G C 0.082 175.074 174.900 0.153 0.000 0.989 302 G CA 0.457 45.631 45.100 0.124 0.000 0.692 302 G HN 0.839 nan 8.290 nan 0.000 0.526 303 A N -0.684 122.239 122.820 0.172 0.000 2.312 303 A HA 0.769 4.988 4.320 -0.168 0.000 0.328 303 A C -0.468 177.229 177.584 0.187 0.000 1.158 303 A CA -0.670 51.484 52.037 0.194 0.000 0.821 303 A CB 1.072 20.199 19.000 0.212 0.000 1.170 303 A HN 1.084 nan 8.150 nan 0.000 0.490 304 F N 3.158 123.162 119.950 0.089 0.000 2.404 304 F HA 0.501 4.927 4.527 -0.168 0.000 0.358 304 F C 0.246 176.047 175.800 0.002 0.000 1.120 304 F CA -0.005 58.032 58.000 0.061 0.000 1.144 304 F CB 1.047 40.106 39.000 0.098 0.000 1.133 304 F HN 0.581 nan 8.300 nan 0.000 0.495 305 V N 4.422 124.098 119.914 -0.397 0.000 3.155 305 V HA 0.630 4.649 4.120 -0.168 0.000 0.313 305 V C -0.999 174.762 176.094 -0.555 0.000 1.162 305 V CA -1.201 60.882 62.300 -0.363 0.000 1.048 305 V CB 1.950 33.483 31.823 -0.483 0.000 1.092 305 V HN 0.879 nan 8.190 nan 0.000 0.447 306 M N 2.306 121.625 119.600 -0.468 0.000 2.294 306 M HA 0.546 4.925 4.480 -0.168 0.000 0.335 306 M C -1.404 174.520 176.300 -0.626 0.000 1.079 306 M CA -0.301 54.569 55.300 -0.717 0.000 0.982 306 M CB 1.497 33.833 32.600 -0.439 0.000 1.651 306 M HN 0.978 nan 8.290 nan 0.000 0.437 307 D N 4.921 124.916 120.400 -0.676 0.000 2.349 307 D HA 0.284 4.823 4.640 -0.168 0.000 0.232 307 D C 0.152 176.284 176.300 -0.280 0.000 1.071 307 D CA -0.221 53.544 54.000 -0.392 0.000 0.832 307 D CB 1.346 41.999 40.800 -0.245 0.000 1.086 307 D HN 0.815 nan 8.370 nan 0.000 0.504 308 L N 4.114 125.229 121.223 -0.180 0.000 2.567 308 L HA 0.065 4.304 4.340 -0.168 0.000 0.225 308 L C 2.522 179.372 176.870 -0.033 0.000 1.119 308 L CA -0.122 54.665 54.840 -0.088 0.000 0.871 308 L CB -0.070 41.962 42.059 -0.044 0.000 1.036 308 L HN 0.391 nan 8.230 nan 0.000 0.459 309 R N 1.155 121.625 120.500 -0.050 0.000 2.133 309 R HA -0.281 3.958 4.340 -0.168 0.000 0.247 309 R C 2.021 178.284 176.300 -0.061 0.000 1.151 309 R CA 2.025 58.106 56.100 -0.033 0.000 0.971 309 R CB -0.610 29.672 30.300 -0.031 0.000 0.866 309 R HN 0.143 nan 8.270 nan 0.000 0.447 310 K N 1.377 121.728 120.400 -0.081 0.000 2.113 310 K HA -0.083 4.136 4.320 -0.168 0.000 0.208 310 K C 1.897 178.400 176.600 -0.161 0.000 1.047 310 K CA 1.684 57.911 56.287 -0.101 0.000 0.928 310 K CB -0.083 32.363 32.500 -0.090 0.000 0.716 310 K HN 0.411 nan 8.250 nan 0.000 0.446 311 L N -1.356 119.738 121.223 -0.215 0.000 2.200 311 L HA 0.187 4.426 4.340 -0.168 0.000 0.200 311 L C 0.194 176.642 176.870 -0.704 0.000 1.072 311 L CA 0.171 54.727 54.840 -0.473 0.000 0.787 311 L CB 0.108 41.829 42.059 -0.564 0.000 0.957 311 L HN -0.004 nan 8.230 nan 0.000 0.459 312 F N 0.694 120.521 119.950 -0.206 0.000 2.453 312 F HA 0.314 4.740 4.527 -0.168 0.000 0.358 312 F C -1.505 174.218 175.800 -0.129 0.000 1.129 312 F CA -2.072 55.822 58.000 -0.176 0.000 1.200 312 F CB 0.345 39.212 39.000 -0.222 0.000 1.431 312 F HN -0.165 nan 8.300 nan 0.000 0.503 313 P HA -0.173 nan 4.420 nan 0.000 0.218 313 P C 0.593 177.898 177.300 0.008 0.000 1.148 313 P CA 1.614 64.708 63.100 -0.010 0.000 0.822 313 P CB 0.578 32.256 31.700 -0.036 0.000 0.784 314 D N 0.429 120.844 120.400 0.024 0.000 2.149 314 D HA -0.000 4.539 4.640 -0.168 0.000 0.206 314 D C 1.470 177.777 176.300 0.012 0.000 0.967 314 D CA 0.303 54.313 54.000 0.017 0.000 0.848 314 D CB -0.701 40.109 40.800 0.017 0.000 0.998 314 D HN 0.289 nan 8.370 nan 0.000 0.474 315 M N 0.849 120.460 119.600 0.019 0.000 2.226 315 M HA -0.014 4.365 4.480 -0.168 0.000 0.352 315 M C 0.159 176.442 176.300 -0.029 0.000 1.226 315 M CA 0.449 55.732 55.300 -0.028 0.000 0.943 315 M CB 0.588 33.128 32.600 -0.101 0.000 1.805 315 M HN -0.410 nan 8.290 nan 0.000 0.465 316 K N 3.103 123.485 120.400 -0.029 0.000 2.118 316 K HA 0.171 4.391 4.320 -0.168 0.000 0.264 316 K C -0.177 176.411 176.600 -0.021 0.000 1.000 316 K CA -0.158 56.120 56.287 -0.016 0.000 0.929 316 K CB 0.890 33.387 32.500 -0.005 0.000 1.021 316 K HN 0.982 nan 8.250 nan 0.000 0.463 317 N N 1.559 120.259 118.700 -0.001 0.000 2.699 317 N HA -0.114 4.525 4.740 -0.168 0.000 0.257 317 N C -2.343 173.137 175.510 -0.049 0.000 1.077 317 N CA 0.097 53.152 53.050 0.009 0.000 0.702 317 N CB -0.510 37.997 38.487 0.034 0.000 0.886 317 N HN 0.358 nan 8.380 nan 0.000 0.549 318 P HA 0.178 nan 4.420 nan 0.000 0.253 318 P C -0.189 177.016 177.300 -0.159 0.000 1.281 318 P CA 0.293 63.331 63.100 -0.103 0.000 0.792 318 P CB 0.089 31.747 31.700 -0.069 0.000 1.193 319 I N 0.784 121.239 120.570 -0.192 0.000 2.331 319 I HA 0.242 4.311 4.170 -0.168 0.000 0.292 319 I C 0.155 176.079 176.117 -0.321 0.000 0.998 319 I CA -0.810 60.283 61.300 -0.346 0.000 1.267 319 I CB 0.855 38.503 38.000 -0.587 0.000 1.386 319 I HN -0.128 nan 8.210 nan 0.000 0.476 320 L N 6.619 127.669 121.223 -0.288 0.000 2.376 320 L HA 0.471 4.710 4.340 -0.168 0.000 0.275 320 L C -0.059 176.721 176.870 -0.150 0.000 0.987 320 L CA -1.096 53.650 54.840 -0.157 0.000 0.828 320 L CB 2.102 44.121 42.059 -0.067 0.000 1.249 320 L HN 0.409 nan 8.230 nan 0.000 0.409 321 V N 2.274 122.142 119.914 -0.078 0.000 2.530 321 V HA 0.285 4.304 4.120 -0.168 0.000 0.282 321 V C 0.666 176.836 176.094 0.126 0.000 1.048 321 V CA -0.162 62.146 62.300 0.013 0.000 0.997 321 V CB 1.292 33.176 31.823 0.102 0.000 0.987 321 V HN 0.792 nan 8.190 nan 0.000 0.477 322 L N 2.940 124.296 121.223 0.221 0.000 2.425 322 L HA 0.436 4.675 4.340 -0.168 0.000 0.215 322 L C 1.380 178.474 176.870 0.374 0.000 1.065 322 L CA 0.302 55.336 54.840 0.323 0.000 0.842 322 L CB 0.070 42.386 42.059 0.429 0.000 1.033 322 L HN 0.794 nan 8.230 nan 0.000 0.474 323 R N 0.852 121.569 120.500 0.361 0.000 2.514 323 R HA 0.391 4.630 4.340 -0.168 0.000 0.296 323 R C -0.457 175.976 176.300 0.221 0.000 1.012 323 R CA -0.601 55.684 56.100 0.309 0.000 0.897 323 R CB 1.594 32.126 30.300 0.387 0.000 1.184 323 R HN 0.015 nan 8.270 nan 0.000 0.440 324 R N 1.212 121.799 120.500 0.145 0.000 2.863 324 R HA 0.051 4.290 4.340 -0.168 0.000 0.273 324 R C 0.975 177.353 176.300 0.130 0.000 1.057 324 R CA 0.142 56.318 56.100 0.127 0.000 1.191 324 R CB 0.436 30.786 30.300 0.083 0.000 1.104 324 R HN 0.668 nan 8.270 nan 0.000 0.519 325 S N 1.057 116.827 115.700 0.117 0.000 2.399 325 S HA -0.135 4.235 4.470 -0.168 0.000 0.231 325 S C 0.909 175.560 174.600 0.086 0.000 1.022 325 S CA 1.663 59.927 58.200 0.107 0.000 0.983 325 S CB -0.208 63.044 63.200 0.087 0.000 0.803 325 S HN 0.718 nan 8.310 nan 0.000 0.480 326 D N 0.159 120.601 120.400 0.070 0.000 2.370 326 D HA 0.270 4.809 4.640 -0.168 0.000 0.230 326 D C 1.037 177.367 176.300 0.050 0.000 1.143 326 D CA 0.380 54.412 54.000 0.053 0.000 0.834 326 D CB -0.720 40.104 40.800 0.039 0.000 0.944 326 D HN 0.308 nan 8.370 nan 0.000 0.504 327 G N -0.132 108.709 108.800 0.069 0.000 2.153 327 G HA2 -0.265 3.594 3.960 -0.168 0.000 0.252 327 G HA3 -0.265 3.594 3.960 -0.168 0.000 0.252 327 G C 0.227 175.140 174.900 0.021 0.000 0.994 327 G CA 0.451 45.589 45.100 0.064 0.000 0.698 327 G HN 0.461 nan 8.290 nan 0.000 0.521 328 T N 0.933 115.493 114.554 0.010 0.000 2.845 328 T HA 0.663 4.912 4.350 -0.168 0.000 0.288 328 T C 0.615 175.255 174.700 -0.101 0.000 0.980 328 T CA 0.404 62.473 62.100 -0.052 0.000 1.071 328 T CB 1.777 70.634 68.868 -0.018 0.000 0.941 328 T HN 1.271 nan 8.240 nan 0.000 0.487 329 A N 3.204 125.843 122.820 -0.301 0.000 2.331 329 A HA 0.609 4.829 4.320 -0.168 0.000 0.283 329 A C 0.937 178.380 177.584 -0.236 0.000 1.142 329 A CA -0.713 51.032 52.037 -0.485 0.000 0.812 329 A CB 0.059 18.273 19.000 -1.310 0.000 1.074 329 A HN 0.882 nan 8.150 nan 0.000 0.497 330 T N -0.660 113.857 114.554 -0.061 0.000 2.862 330 T HA 0.401 4.650 4.350 -0.168 0.000 0.276 330 T C 0.635 175.347 174.700 0.021 0.000 0.974 330 T CA -0.018 62.113 62.100 0.052 0.000 0.966 330 T CB 0.238 69.188 68.868 0.137 0.000 1.072 330 T HN 0.427 nan 8.240 nan 0.000 0.538 331 Y N 0.158 120.474 120.300 0.026 0.000 2.439 331 Y HA 0.029 4.479 4.550 -0.168 0.000 0.292 331 Y C 3.045 178.982 175.900 0.061 0.000 1.130 331 Y CA 1.294 59.411 58.100 0.028 0.000 1.254 331 Y CB -0.762 37.709 38.460 0.020 0.000 1.000 331 Y HN 0.725 nan 8.280 nan 0.000 0.554 332 T N -1.289 113.389 114.554 0.206 0.000 2.770 332 T HA -0.104 4.145 4.350 -0.168 0.000 0.263 332 T C 2.300 177.116 174.700 0.194 0.000 1.039 332 T CA 1.309 63.511 62.100 0.170 0.000 1.142 332 T CB -0.816 68.140 68.868 0.146 0.000 0.868 332 T HN 0.509 nan 8.240 nan 0.000 0.435 333 G N 1.772 110.714 108.800 0.238 0.000 2.418 333 G HA2 -0.202 3.657 3.960 -0.168 0.000 0.217 333 G HA3 -0.202 3.657 3.960 -0.168 0.000 0.217 333 G C 1.612 176.759 174.900 0.411 0.000 1.158 333 G CA 0.691 46.017 45.100 0.376 0.000 0.771 333 G HN 0.425 nan 8.290 nan 0.000 0.545 334 K N 0.131 120.680 120.400 0.249 0.000 2.097 334 K HA -0.040 4.180 4.320 -0.168 0.000 0.205 334 K C 2.146 178.848 176.600 0.170 0.000 1.050 334 K CA 1.172 57.559 56.287 0.167 0.000 0.938 334 K CB -0.084 32.327 32.500 -0.148 0.000 0.718 334 K HN 0.104 nan 8.250 nan 0.000 0.442 335 D N 0.908 121.403 120.400 0.158 0.000 2.097 335 D HA -0.138 4.401 4.640 -0.168 0.000 0.195 335 D C 1.806 178.297 176.300 0.317 0.000 0.989 335 D CA 1.023 55.160 54.000 0.228 0.000 0.827 335 D CB -0.140 40.739 40.800 0.133 0.000 0.966 335 D HN -0.010 nan 8.370 nan 0.000 0.456 336 I N 1.368 122.074 120.570 0.227 0.000 2.163 336 I HA -0.245 3.824 4.170 -0.168 0.000 0.243 336 I C 2.423 178.686 176.117 0.244 0.000 1.085 336 I CA 1.024 62.454 61.300 0.217 0.000 1.347 336 I CB -0.901 37.212 38.000 0.187 0.000 1.044 336 I HN -0.078 nan 8.210 nan 0.000 0.408 337 A N -0.576 122.369 122.820 0.208 0.000 1.892 337 A HA -0.308 3.911 4.320 -0.168 0.000 0.218 337 A C 2.445 180.207 177.584 0.297 0.000 1.188 337 A CA 1.968 54.109 52.037 0.173 0.000 0.631 337 A CB -1.285 17.805 19.000 0.149 0.000 0.822 337 A HN 0.488 nan 8.150 nan 0.000 0.447 338 Y N 0.471 120.868 120.300 0.162 0.000 2.181 338 Y HA -0.227 4.222 4.550 -0.168 0.000 0.288 338 Y C 2.293 178.285 175.900 0.153 0.000 1.146 338 Y CA 2.097 60.270 58.100 0.123 0.000 1.164 338 Y CB -0.769 37.687 38.460 -0.008 0.000 0.982 338 Y HN 0.567 nan 8.280 nan 0.000 0.515 339 H N -0.978 118.183 119.070 0.150 0.000 2.470 339 H HA 0.022 4.477 4.556 -0.168 0.000 0.289 339 H C 2.269 177.725 175.328 0.213 0.000 1.033 339 H CA 1.219 57.317 56.048 0.083 0.000 1.331 339 H CB -0.275 29.580 29.762 0.154 0.000 1.414 339 H HN 0.291 nan 8.280 nan 0.000 0.545 340 L N -1.000 120.413 121.223 0.317 0.000 2.131 340 L HA -0.193 4.046 4.340 -0.168 0.000 0.210 340 L C 2.143 179.133 176.870 0.200 0.000 1.092 340 L CA 1.110 56.104 54.840 0.258 0.000 0.759 340 L CB -0.255 41.924 42.059 0.200 0.000 0.903 340 L HN 0.448 nan 8.230 nan 0.000 0.435 341 W N 1.172 122.493 121.300 0.035 0.000 2.407 341 W HA -0.150 4.409 4.660 -0.168 0.000 0.305 341 W C 2.456 178.921 176.519 -0.089 0.000 1.196 341 W CA 1.145 58.486 57.345 -0.007 0.000 1.311 341 W CB -0.028 29.449 29.460 0.028 0.000 1.135 341 W HN -0.141 nan 8.180 nan 0.000 0.514 342 K N -0.433 119.737 120.400 -0.383 0.000 2.074 342 K HA -0.214 4.005 4.320 -0.168 0.000 0.209 342 K C 1.740 177.952 176.600 -0.647 0.000 1.048 342 K CA 1.849 57.674 56.287 -0.771 0.000 0.926 342 K CB -0.824 31.216 32.500 -0.767 0.000 0.713 342 K HN 0.168 nan 8.250 nan 0.000 0.444 343 F N 0.179 119.954 119.950 -0.292 0.000 2.804 343 F HA 0.090 4.516 4.527 -0.168 0.000 0.303 343 F C 1.325 176.966 175.800 -0.265 0.000 1.154 343 F CA 0.330 58.192 58.000 -0.230 0.000 1.401 343 F CB 0.362 39.275 39.000 -0.146 0.000 1.106 343 F HN 0.206 nan 8.300 nan 0.000 0.568 344 G N 0.520 109.206 108.800 -0.190 0.000 2.179 344 G HA2 -0.386 3.473 3.960 -0.168 0.000 0.257 344 G HA3 -0.386 3.473 3.960 -0.168 0.000 0.257 344 G C 1.193 176.027 174.900 -0.110 0.000 1.010 344 G CA 0.442 45.433 45.100 -0.182 0.000 0.736 344 G HN 0.237 nan 8.290 nan 0.000 0.513 345 K N -0.303 120.049 120.400 -0.079 0.000 2.288 345 K HA 0.264 4.483 4.320 -0.168 0.000 0.201 345 K C 1.577 178.174 176.600 -0.005 0.000 1.048 345 K CA 1.390 57.611 56.287 -0.110 0.000 0.956 345 K CB -0.040 32.408 32.500 -0.087 0.000 0.746 345 K HN 0.890 nan 8.250 nan 0.000 0.461 346 I N -1.852 118.747 120.570 0.049 0.000 2.892 346 I HA 0.406 4.475 4.170 -0.168 0.000 0.306 346 I C -1.439 174.748 176.117 0.117 0.000 1.078 346 I CA -1.501 59.850 61.300 0.086 0.000 1.032 346 I CB 2.369 40.439 38.000 0.116 0.000 1.229 346 I HN -0.120 nan 8.210 nan 0.000 0.435 347 D N 3.188 123.651 120.400 0.106 0.000 2.373 347 D HA 0.520 5.060 4.640 -0.168 0.000 0.227 347 D C -0.742 175.649 176.300 0.152 0.000 1.091 347 D CA -0.469 53.604 54.000 0.121 0.000 0.840 347 D CB 1.828 42.672 40.800 0.073 0.000 1.060 347 D HN 0.385 nan 8.370 nan 0.000 0.502 348 V N 2.062 122.119 119.914 0.238 0.000 2.483 348 V HA 0.248 4.267 4.120 -0.168 0.000 0.297 348 V C -0.482 175.714 176.094 0.169 0.000 1.027 348 V CA -0.963 61.444 62.300 0.179 0.000 0.855 348 V CB 1.716 33.628 31.823 0.148 0.000 0.995 348 V HN 0.573 nan 8.190 nan 0.000 0.424 349 D N 4.745 125.198 120.400 0.088 0.000 2.558 349 D HA 0.327 4.867 4.640 -0.168 0.000 0.221 349 D C -0.041 176.265 176.300 0.011 0.000 1.143 349 D CA 0.026 54.075 54.000 0.081 0.000 1.010 349 D CB 0.045 40.878 40.800 0.055 0.000 1.068 349 D HN 0.425 nan 8.370 nan 0.000 0.511 350 L N 2.370 123.585 121.223 -0.013 0.000 2.436 350 L HA 0.325 4.565 4.340 -0.168 0.000 0.265 350 L C 0.288 176.936 176.870 -0.371 0.000 1.168 350 L CA -0.729 53.947 54.840 -0.275 0.000 0.815 350 L CB 0.949 42.720 42.059 -0.479 0.000 1.109 350 L HN 0.169 nan 8.230 nan 0.000 0.462 351 L N 2.640 123.619 121.223 -0.406 0.000 2.295 351 L HA 0.454 4.694 4.340 -0.168 0.000 0.285 351 L C -0.974 175.704 176.870 -0.319 0.000 1.035 351 L CA -0.501 54.208 54.840 -0.218 0.000 0.806 351 L CB 0.968 42.972 42.059 -0.091 0.000 1.214 351 L HN 0.395 nan 8.230 nan 0.000 0.426 352 Y N 1.661 122.085 120.300 0.207 0.000 2.598 352 Y HA 0.668 5.117 4.550 -0.168 0.000 0.340 352 Y C -0.194 175.949 175.900 0.406 0.000 1.038 352 Y CA -1.002 57.296 58.100 0.330 0.000 1.100 352 Y CB 2.082 40.833 38.460 0.485 0.000 1.281 352 Y HN 0.390 nan 8.280 nan 0.000 0.488 353 K N 0.299 121.060 120.400 0.603 0.000 2.556 353 K HA 0.276 4.496 4.320 -0.168 0.000 0.274 353 K C -1.550 175.025 176.600 -0.041 0.000 0.966 353 K CA -1.085 55.352 56.287 0.250 0.000 0.865 353 K CB 2.671 35.237 32.500 0.110 0.000 1.444 353 K HN 0.629 nan 8.250 nan 0.000 0.433 354 E N 1.195 121.040 120.200 -0.592 0.000 2.373 354 E HA -0.018 4.232 4.350 -0.168 0.000 0.267 354 E C -0.186 176.323 176.600 -0.151 0.000 1.032 354 E CA -0.014 55.922 56.400 -0.774 0.000 0.889 354 E CB 1.022 30.233 29.700 -0.815 0.000 0.984 354 E HN 0.567 nan 8.360 nan 0.000 0.425 355 W N 3.418 124.597 121.300 -0.202 0.000 2.777 355 W HA 0.087 4.646 4.660 -0.168 0.000 0.260 355 W C -0.248 176.254 176.519 -0.029 0.000 1.194 355 W CA 0.420 57.733 57.345 -0.054 0.000 1.447 355 W CB 0.830 30.319 29.460 0.048 0.000 1.009 355 W HN 0.477 nan 8.180 nan 0.000 0.613 356 D N -0.880 119.580 120.400 0.100 0.000 2.727 356 D HA 0.096 4.635 4.640 -0.168 0.000 0.264 356 D C 0.838 177.138 176.300 0.000 0.000 1.101 356 D CA 0.002 54.023 54.000 0.036 0.000 1.122 356 D CB 1.847 42.827 40.800 0.300 0.000 1.390 356 D HN -0.281 nan 8.370 nan 0.000 0.606 357 S N -1.251 114.454 115.700 0.009 0.000 2.419 357 S HA -0.132 4.237 4.470 -0.168 0.000 0.233 357 S C 1.461 176.098 174.600 0.063 0.000 1.016 357 S CA 2.336 60.538 58.200 0.003 0.000 0.974 357 S CB 0.031 63.227 63.200 -0.008 0.000 0.786 357 S HN 0.486 nan 8.310 nan 0.000 0.492 358 T N -0.299 114.339 114.554 0.141 0.000 2.958 358 T HA 0.271 4.520 4.350 -0.168 0.000 0.256 358 T C 0.186 175.078 174.700 0.319 0.000 0.983 358 T CA 0.121 62.352 62.100 0.219 0.000 0.924 358 T CB 0.134 69.138 68.868 0.226 0.000 1.136 358 T HN 0.328 nan 8.240 nan 0.000 0.506 359 T N 1.650 116.401 114.554 0.327 0.000 2.909 359 T HA 0.548 4.797 4.350 -0.168 0.000 0.286 359 T C -1.131 173.773 174.700 0.340 0.000 1.002 359 T CA -0.458 61.885 62.100 0.404 0.000 1.074 359 T CB 0.892 70.039 68.868 0.464 0.000 0.984 359 T HN 0.283 nan 8.240 nan 0.000 0.495 360 W N 0.563 122.010 121.300 0.244 0.000 2.655 360 W HA 0.656 5.215 4.660 -0.168 0.000 0.358 360 W C 0.392 176.984 176.519 0.121 0.000 1.100 360 W CA -0.456 57.027 57.345 0.230 0.000 1.195 360 W CB 1.765 31.388 29.460 0.271 0.000 1.403 360 W HN 0.585 nan 8.180 nan 0.000 0.589 361 T N -0.034 114.775 114.554 0.424 0.000 2.894 361 T HA 0.479 4.728 4.350 -0.168 0.000 0.309 361 T C -0.388 174.489 174.700 0.296 0.000 1.208 361 T CA -0.558 61.700 62.100 0.263 0.000 1.016 361 T CB 0.687 69.680 68.868 0.208 0.000 1.192 361 T HN 0.441 nan 8.240 nan 0.000 0.491 362 T N 1.062 115.719 114.554 0.172 0.000 2.868 362 T HA 0.781 5.030 4.350 -0.168 0.000 0.292 362 T C 0.020 174.659 174.700 -0.101 0.000 1.028 362 T CA -0.290 61.785 62.100 -0.041 0.000 1.059 362 T CB 1.025 69.809 68.868 -0.140 0.000 0.991 362 T HN 1.279 nan 8.240 nan 0.000 0.531 363 A N 2.457 125.188 122.820 -0.148 0.000 2.583 363 A HA 0.617 4.837 4.320 -0.168 0.000 0.298 363 A C -2.645 174.863 177.584 -0.127 0.000 1.055 363 A CA -1.339 50.591 52.037 -0.178 0.000 0.714 363 A CB 0.657 19.586 19.000 -0.119 0.000 1.277 363 A HN 0.489 nan 8.150 nan 0.000 0.406 364 P HA -0.145 nan 4.420 nan 0.000 0.216 364 P C 0.495 177.757 177.300 -0.064 0.000 1.150 364 P CA 1.981 65.027 63.100 -0.090 0.000 0.843 364 P CB 0.100 31.751 31.700 -0.082 0.000 0.787 365 D N -1.670 118.698 120.400 -0.055 0.000 2.336 365 D HA 0.120 4.659 4.640 -0.168 0.000 0.228 365 D C 1.068 177.372 176.300 0.006 0.000 1.120 365 D CA -0.179 53.803 54.000 -0.029 0.000 0.839 365 D CB -0.809 39.969 40.800 -0.036 0.000 0.932 365 D HN 0.005 nan 8.370 nan 0.000 0.509 366 G N 0.384 109.193 108.800 0.016 0.000 2.553 366 G HA2 0.437 4.296 3.960 -0.168 0.000 0.278 366 G HA3 0.437 4.296 3.960 -0.168 0.000 0.278 366 G C -0.170 174.794 174.900 0.108 0.000 1.349 366 G CA -0.797 44.356 45.100 0.088 0.000 1.037 366 G HN 0.337 nan 8.290 nan 0.000 0.508 367 K N -1.583 118.934 120.400 0.196 0.000 2.435 367 K HA 0.605 4.824 4.320 -0.168 0.000 0.251 367 K C -0.575 176.165 176.600 0.234 0.000 0.954 367 K CA -0.635 55.760 56.287 0.180 0.000 0.820 367 K CB 1.804 34.416 32.500 0.187 0.000 1.292 367 K HN 0.395 nan 8.250 nan 0.000 0.436 368 S N 2.042 117.845 115.700 0.172 0.000 2.533 368 S HA 0.188 4.557 4.470 -0.168 0.000 0.282 368 S C -0.036 174.693 174.600 0.215 0.000 1.304 368 S CA -0.235 58.082 58.200 0.195 0.000 1.063 368 S CB -0.079 63.193 63.200 0.121 0.000 0.881 368 S HN 0.598 nan 8.310 nan 0.000 0.493 369 M N 5.885 125.649 119.600 0.274 0.000 2.720 369 M HA 0.301 4.680 4.480 -0.168 0.000 0.250 369 M C -2.678 173.640 176.300 0.030 0.000 1.280 369 M CA -2.189 53.158 55.300 0.078 0.000 0.579 369 M CB 0.334 32.879 32.600 -0.091 0.000 1.469 369 M HN 0.334 nan 8.290 nan 0.000 0.416 370 P HA 0.018 nan 4.420 nan 0.000 0.258 370 P C 0.244 177.517 177.300 -0.044 0.000 1.172 370 P CA 0.851 63.972 63.100 0.035 0.000 0.762 370 P CB 0.291 32.007 31.700 0.027 0.000 0.764 371 N N 1.064 119.744 118.700 -0.033 0.000 2.741 371 N HA -0.207 4.432 4.740 -0.168 0.000 0.251 371 N C 0.909 176.287 175.510 -0.220 0.000 1.112 371 N CA 1.168 54.158 53.050 -0.100 0.000 0.750 371 N CB -1.042 37.391 38.487 -0.090 0.000 1.119 371 N HN 0.556 nan 8.380 nan 0.000 0.561 372 K N -0.819 119.377 120.400 -0.340 0.000 2.137 372 K HA 0.104 4.323 4.320 -0.168 0.000 0.202 372 K C 0.257 176.314 176.600 -0.905 0.000 1.052 372 K CA 0.850 56.711 56.287 -0.710 0.000 0.961 372 K CB 0.281 32.177 32.500 -1.007 0.000 0.741 372 K HN 0.115 nan 8.250 nan 0.000 0.452 373 F N -0.786 119.018 119.950 -0.242 0.000 2.661 373 F HA 0.448 4.874 4.527 -0.168 0.000 0.347 373 F C 0.996 176.688 175.800 -0.180 0.000 1.086 373 F CA -0.269 57.632 58.000 -0.164 0.000 1.016 373 F CB 1.406 40.355 39.000 -0.086 0.000 1.368 373 F HN 0.265 nan 8.300 nan 0.000 0.505 374 G N 0.757 109.490 108.800 -0.112 0.000 2.569 374 G HA2 -0.286 3.573 3.960 -0.168 0.000 0.259 374 G HA3 -0.286 3.573 3.960 -0.168 0.000 0.259 374 G C -0.144 174.495 174.900 -0.435 0.000 1.263 374 G CA -0.118 44.587 45.100 -0.657 0.000 0.928 374 G HN 1.039 nan 8.290 nan 0.000 0.572 375 N N -0.950 117.460 118.700 -0.483 0.000 2.725 375 N HA -0.077 4.562 4.740 -0.168 0.000 0.251 375 N C 0.402 175.783 175.510 -0.216 0.000 1.031 375 N CA 1.629 54.510 53.050 -0.282 0.000 0.720 375 N CB -1.326 37.045 38.487 -0.192 0.000 0.930 375 N HN 1.894 nan 8.380 nan 0.000 0.543 376 A N 0.113 122.773 122.820 -0.268 0.000 2.302 376 A HA 0.470 4.689 4.320 -0.168 0.000 0.285 376 A C 1.276 178.840 177.584 -0.032 0.000 1.105 376 A CA -0.480 51.441 52.037 -0.193 0.000 0.816 376 A CB 0.567 19.371 19.000 -0.326 0.000 1.067 376 A HN 0.322 nan 8.150 nan 0.000 0.489 377 N N 0.012 118.733 118.700 0.035 0.000 2.402 377 N HA 0.143 4.782 4.740 -0.168 0.000 0.174 377 N C -0.251 175.413 175.510 0.258 0.000 1.027 377 N CA 1.007 54.143 53.050 0.144 0.000 0.891 377 N CB 0.252 38.800 38.487 0.103 0.000 1.016 377 N HN 0.647 nan 8.380 nan 0.000 0.439 378 I N 0.867 121.519 120.570 0.136 0.000 2.582 378 I HA 0.299 4.368 4.170 -0.168 0.000 0.292 378 I C -1.041 175.056 176.117 -0.034 0.000 1.066 378 I CA -0.765 60.633 61.300 0.163 0.000 1.053 378 I CB 3.053 41.101 38.000 0.080 0.000 1.241 378 I HN -0.380 nan 8.210 nan 0.000 0.421 379 V N 6.801 126.730 119.914 0.025 0.000 2.531 379 V HA 0.504 4.523 4.120 -0.168 0.000 0.301 379 V C -0.348 175.810 176.094 0.106 0.000 1.034 379 V CA -0.406 61.829 62.300 -0.109 0.000 0.865 379 V CB 2.116 33.712 31.823 -0.379 0.000 0.995 379 V HN 0.460 nan 8.190 nan 0.000 0.424 380 I N 4.822 125.418 120.570 0.042 0.000 2.418 380 I HA 0.470 4.539 4.170 -0.168 0.000 0.287 380 I C -0.632 175.556 176.117 0.119 0.000 1.008 380 I CA -0.516 60.847 61.300 0.104 0.000 1.104 380 I CB 1.813 39.812 38.000 -0.002 0.000 1.264 380 I HN 0.514 nan 8.210 nan 0.000 0.438 381 N N 6.088 124.898 118.700 0.183 0.000 2.444 381 N HA 0.305 4.944 4.740 -0.168 0.000 0.262 381 N C -0.675 174.993 175.510 0.263 0.000 0.974 381 N CA -0.389 52.771 53.050 0.184 0.000 0.933 381 N CB 2.541 41.115 38.487 0.145 0.000 1.137 381 N HN 0.190 nan 8.380 nan 0.000 0.498 382 V N 4.530 124.606 119.914 0.269 0.000 2.353 382 V HA 0.439 4.458 4.120 -0.168 0.000 0.264 382 V C 0.485 176.831 176.094 0.420 0.000 1.049 382 V CA -0.497 62.016 62.300 0.353 0.000 0.896 382 V CB -0.608 31.379 31.823 0.273 0.000 1.025 382 V HN 0.543 nan 8.190 nan 0.000 0.475 383 I N 1.480 122.334 120.570 0.475 0.000 2.827 383 I HA 0.874 4.943 4.170 -0.168 0.000 0.298 383 I C 0.478 176.665 176.117 0.117 0.000 1.235 383 I CA -0.914 60.586 61.300 0.333 0.000 1.021 383 I CB 1.973 40.053 38.000 0.132 0.000 1.259 383 I HN 0.550 nan 8.210 nan 0.000 0.427 384 G N 2.411 111.101 108.800 -0.184 0.000 2.568 384 G HA2 0.281 4.141 3.960 -0.168 0.000 0.231 384 G HA3 0.281 4.141 3.960 -0.168 0.000 0.231 384 G C 0.954 175.748 174.900 -0.176 0.000 1.261 384 G CA 0.095 44.917 45.100 -0.463 0.000 0.855 384 G HN 1.181 nan 8.290 nan 0.000 0.576 385 A N 0.929 123.572 122.820 -0.296 0.000 2.024 385 A HA -0.087 4.132 4.320 -0.168 0.000 0.220 385 A C 2.209 179.721 177.584 -0.120 0.000 1.164 385 A CA 1.904 53.825 52.037 -0.193 0.000 0.643 385 A CB -0.254 18.610 19.000 -0.226 0.000 0.806 385 A HN 0.817 nan 8.150 nan 0.000 0.451 386 E N 0.522 120.633 120.200 -0.148 0.000 2.333 386 E HA -0.222 4.027 4.350 -0.168 0.000 0.198 386 E C 0.933 177.499 176.600 -0.057 0.000 1.007 386 E CA 1.251 57.578 56.400 -0.122 0.000 0.845 386 E CB -0.463 29.172 29.700 -0.108 0.000 0.766 386 E HN 0.791 nan 8.360 nan 0.000 0.507 387 Q N 0.336 120.148 119.800 0.020 0.000 2.201 387 Q HA 0.180 4.420 4.340 -0.168 0.000 0.217 387 Q C 1.240 177.307 176.000 0.112 0.000 0.860 387 Q CA -0.249 55.577 55.803 0.038 0.000 0.984 387 Q CB 0.458 29.197 28.738 0.002 0.000 1.095 387 Q HN 0.234 nan 8.270 nan 0.000 0.477 388 K N 0.045 120.554 120.400 0.180 0.000 2.063 388 K HA -0.196 4.023 4.320 -0.168 0.000 0.208 388 K C 1.458 178.199 176.600 0.235 0.000 1.048 388 K CA 1.275 57.720 56.287 0.263 0.000 0.928 388 K CB 0.003 32.582 32.500 0.132 0.000 0.713 388 K HN 0.286 nan 8.250 nan 0.000 0.442 389 H N -0.165 118.918 119.070 0.022 0.000 2.321 389 H HA -0.039 4.416 4.556 -0.168 0.000 0.300 389 H C -0.815 174.494 175.328 -0.032 0.000 1.087 389 H CA 0.729 56.774 56.048 -0.006 0.000 1.319 389 H CB -1.490 28.270 29.762 -0.003 0.000 1.379 389 H HN 0.136 nan 8.280 nan 0.000 0.501 390 P HA -0.111 nan 4.420 nan 0.000 0.218 390 P C 1.578 178.846 177.300 -0.053 0.000 1.149 390 P CA 1.265 64.383 63.100 0.029 0.000 0.817 390 P CB 0.169 31.887 31.700 0.029 0.000 0.785 391 Q N -0.802 118.943 119.800 -0.091 0.000 2.119 391 Q HA -0.045 4.194 4.340 -0.168 0.000 0.201 391 Q C 2.220 178.112 176.000 -0.181 0.000 0.972 391 Q CA 1.152 56.849 55.803 -0.175 0.000 0.847 391 Q CB -0.862 27.718 28.738 -0.263 0.000 0.903 391 Q HN 0.359 nan 8.270 nan 0.000 0.433 392 L N 0.036 121.148 121.223 -0.186 0.000 2.093 392 L HA -0.119 4.120 4.340 -0.168 0.000 0.208 392 L C 2.413 178.852 176.870 -0.719 0.000 1.085 392 L CA 0.874 55.430 54.840 -0.474 0.000 0.755 392 L CB -0.619 41.184 42.059 -0.427 0.000 0.904 392 L HN 0.099 nan 8.230 nan 0.000 0.435 393 A N 0.435 123.066 122.820 -0.316 0.000 1.978 393 A HA -0.207 4.012 4.320 -0.168 0.000 0.220 393 A C 2.188 179.733 177.584 -0.065 0.000 1.170 393 A CA 1.630 53.611 52.037 -0.094 0.000 0.636 393 A CB -0.645 18.365 19.000 0.017 0.000 0.810 393 A HN 0.395 nan 8.150 nan 0.000 0.448 394 I N -1.011 119.484 120.570 -0.126 0.000 2.353 394 I HA -0.210 3.860 4.170 -0.168 0.000 0.248 394 I C 2.505 178.588 176.117 -0.056 0.000 1.119 394 I CA 1.595 62.845 61.300 -0.082 0.000 1.417 394 I CB -0.230 37.625 38.000 -0.241 0.000 1.078 394 I HN 0.334 nan 8.210 nan 0.000 0.421 395 K N 0.528 120.827 120.400 -0.168 0.000 2.057 395 K HA -0.209 4.010 4.320 -0.168 0.000 0.207 395 K C 2.290 178.890 176.600 -0.000 0.000 1.049 395 K CA 1.688 57.898 56.287 -0.129 0.000 0.931 395 K CB -0.103 32.255 32.500 -0.238 0.000 0.714 395 K HN 0.146 nan 8.250 nan 0.000 0.440 396 Y N 0.327 120.667 120.300 0.066 0.000 2.181 396 Y HA -0.103 4.346 4.550 -0.168 0.000 0.288 396 Y C 2.375 178.325 175.900 0.083 0.000 1.146 396 Y CA 0.680 58.828 58.100 0.081 0.000 1.164 396 Y CB -1.097 37.433 38.460 0.117 0.000 0.982 396 Y HN 0.146 nan 8.280 nan 0.000 0.515 397 A N 0.032 123.009 122.820 0.262 0.000 1.902 397 A HA -0.153 4.067 4.320 -0.168 0.000 0.217 397 A C 2.175 179.887 177.584 0.214 0.000 1.181 397 A CA 1.615 53.850 52.037 0.330 0.000 0.623 397 A CB -1.002 18.196 19.000 0.330 0.000 0.818 397 A HN 0.312 nan 8.150 nan 0.000 0.443 398 L N -0.096 121.210 121.223 0.137 0.000 2.042 398 L HA -0.219 4.020 4.340 -0.168 0.000 0.210 398 L C 2.699 179.582 176.870 0.022 0.000 1.076 398 L CA 2.024 56.920 54.840 0.093 0.000 0.749 398 L CB -1.157 40.940 42.059 0.063 0.000 0.893 398 L HN 0.489 nan 8.230 nan 0.000 0.432 399 Q N -0.981 118.851 119.800 0.054 0.000 2.079 399 Q HA -0.154 4.085 4.340 -0.168 0.000 0.200 399 Q C 2.356 178.346 176.000 -0.015 0.000 0.974 399 Q CA 1.128 56.944 55.803 0.022 0.000 0.840 399 Q CB -0.218 28.552 28.738 0.054 0.000 0.898 399 Q HN 0.459 nan 8.270 nan 0.000 0.430 400 L N 0.131 121.374 121.223 0.034 0.000 2.079 400 L HA -0.206 4.034 4.340 -0.168 0.000 0.210 400 L C 1.891 178.751 176.870 -0.017 0.000 1.081 400 L CA 0.572 55.435 54.840 0.038 0.000 0.752 400 L CB -0.325 41.805 42.059 0.118 0.000 0.896 400 L HN 0.245 nan 8.230 nan 0.000 0.433 401 L N -0.128 121.008 121.223 -0.146 0.000 2.551 401 L HA 0.034 4.273 4.340 -0.168 0.000 0.228 401 L C 1.665 178.114 176.870 -0.701 0.000 1.153 401 L CA 1.362 55.884 54.840 -0.531 0.000 0.851 401 L CB -1.207 40.255 42.059 -0.996 0.000 0.959 401 L HN 0.439 nan 8.230 nan 0.000 0.451 402 G N -1.448 107.134 108.800 -0.363 0.000 2.141 402 G HA2 -0.309 3.550 3.960 -0.168 0.000 0.242 402 G HA3 -0.309 3.550 3.960 -0.168 0.000 0.242 402 G C 0.549 175.464 174.900 0.026 0.000 0.982 402 G CA -0.083 44.915 45.100 -0.170 0.000 0.662 402 G HN 0.377 nan 8.290 nan 0.000 0.527 403 F N 0.881 120.802 119.950 -0.049 0.000 2.987 403 F HA 0.354 4.781 4.527 -0.168 0.000 0.302 403 F C 1.586 177.314 175.800 -0.120 0.000 1.221 403 F CA -0.536 57.405 58.000 -0.099 0.000 1.307 403 F CB 0.413 39.329 39.000 -0.140 0.000 1.108 403 F HN 0.094 nan 8.300 nan 0.000 0.521 404 E N 0.765 121.011 120.200 0.077 0.000 2.219 404 E HA -0.240 4.009 4.350 -0.168 0.000 0.198 404 E C 1.859 178.446 176.600 -0.022 0.000 0.998 404 E CA 1.706 58.113 56.400 0.012 0.000 0.818 404 E CB -0.107 29.595 29.700 0.002 0.000 0.741 404 E HN 0.547 nan 8.360 nan 0.000 0.477 405 D N 0.004 120.389 120.400 -0.026 0.000 2.137 405 D HA -0.083 4.457 4.640 -0.168 0.000 0.202 405 D C 1.861 178.082 176.300 -0.132 0.000 0.970 405 D CA 1.238 55.205 54.000 -0.055 0.000 0.837 405 D CB -0.582 40.194 40.800 -0.041 0.000 0.981 405 D HN 0.172 nan 8.370 nan 0.000 0.475 406 A N 1.489 124.152 122.820 -0.262 0.000 1.902 406 A HA 0.095 4.314 4.320 -0.168 0.000 0.217 406 A C 2.499 179.790 177.584 -0.490 0.000 1.181 406 A CA 2.479 54.106 52.037 -0.682 0.000 0.623 406 A CB -0.991 17.396 19.000 -1.021 0.000 0.818 406 A HN 0.353 nan 8.150 nan 0.000 0.443 407 A N -0.088 122.588 122.820 -0.239 0.000 1.908 407 A HA 0.107 4.326 4.320 -0.168 0.000 0.218 407 A C 2.467 179.987 177.584 -0.107 0.000 1.181 407 A CA 2.226 54.192 52.037 -0.118 0.000 0.627 407 A CB -1.005 17.969 19.000 -0.044 0.000 0.818 407 A HN 1.133 nan 8.150 nan 0.000 0.445 408 A N -0.495 122.262 122.820 -0.104 0.000 2.067 408 A HA -0.078 4.141 4.320 -0.168 0.000 0.219 408 A C 1.494 178.973 177.584 -0.176 0.000 1.158 408 A CA 1.342 53.304 52.037 -0.125 0.000 0.661 408 A CB -0.349 18.609 19.000 -0.069 0.000 0.801 408 A HN 0.512 nan 8.150 nan 0.000 0.452 409 N N -0.571 118.101 118.700 -0.048 0.000 2.268 409 N HA 0.156 4.795 4.740 -0.168 0.000 0.204 409 N C -0.580 175.133 175.510 0.338 0.000 1.124 409 N CA 0.005 53.153 53.050 0.164 0.000 0.838 409 N CB 0.523 39.167 38.487 0.262 0.000 0.994 409 N HN 0.393 nan 8.380 nan 0.000 0.489 410 L N 1.215 122.523 121.223 0.141 0.000 2.280 410 L HA 0.392 4.631 4.340 -0.168 0.000 0.287 410 L C -1.472 175.434 176.870 0.059 0.000 1.023 410 L CA -0.716 54.300 54.840 0.293 0.000 0.819 410 L CB 0.253 42.478 42.059 0.276 0.000 1.212 410 L HN -0.066 nan 8.230 nan 0.000 0.420 411 Y N 3.588 123.970 120.300 0.136 0.000 2.393 411 Y HA 0.380 4.829 4.550 -0.168 0.000 0.341 411 Y C -0.304 175.699 175.900 0.171 0.000 0.988 411 Y CA -0.640 57.532 58.100 0.121 0.000 1.078 411 Y CB 1.395 39.905 38.460 0.083 0.000 1.203 411 Y HN 0.610 nan 8.280 nan 0.000 0.453 412 H N 4.592 123.774 119.070 0.188 0.000 2.661 412 H HA 0.337 4.793 4.556 -0.168 0.000 0.290 412 H C -0.917 174.501 175.328 0.149 0.000 1.082 412 H CA -0.644 55.486 56.048 0.137 0.000 1.234 412 H CB 0.644 30.449 29.762 0.071 0.000 1.387 412 H HN 0.719 nan 8.280 nan 0.000 0.476 413 L N 5.715 127.146 121.223 0.348 0.000 2.448 413 L HA 0.289 4.528 4.340 -0.168 0.000 0.278 413 L C -0.091 176.877 176.870 0.163 0.000 1.201 413 L CA -0.364 54.599 54.840 0.206 0.000 1.036 413 L CB -0.491 41.696 42.059 0.213 0.000 1.325 413 L HN 0.672 nan 8.230 nan 0.000 0.441 414 A N 5.185 127.876 122.820 -0.214 0.000 2.363 414 A HA 0.482 4.701 4.320 -0.168 0.000 0.270 414 A C -0.935 176.631 177.584 -0.031 0.000 1.121 414 A CA -0.224 51.595 52.037 -0.364 0.000 0.800 414 A CB 0.340 18.947 19.000 -0.655 0.000 1.052 414 A HN 0.731 nan 8.150 nan 0.000 0.493 415 Y N -0.335 119.967 120.300 0.003 0.000 2.562 415 Y HA 0.705 5.154 4.550 -0.168 0.000 0.345 415 Y C -0.382 175.554 175.900 0.060 0.000 1.045 415 Y CA -1.418 56.700 58.100 0.030 0.000 1.028 415 Y CB 0.966 39.462 38.460 0.060 0.000 1.297 415 Y HN 0.534 nan 8.280 nan 0.000 0.463 416 E N 1.612 121.906 120.200 0.157 0.000 2.349 416 E HA 0.157 4.406 4.350 -0.168 0.000 0.262 416 E C -0.519 176.275 176.600 0.322 0.000 1.088 416 E CA -0.338 56.107 56.400 0.074 0.000 0.899 416 E CB 0.421 30.129 29.700 0.012 0.000 1.044 416 E HN 0.705 nan 8.360 nan 0.000 0.420 417 H N -0.285 118.811 119.070 0.042 0.000 2.660 417 H HA 0.187 4.642 4.556 -0.168 0.000 0.374 417 H C -0.159 175.168 175.328 -0.001 0.000 1.291 417 H CA -0.436 55.659 56.048 0.079 0.000 1.437 417 H CB 0.402 30.169 29.762 0.008 0.000 1.509 417 H HN 0.034 nan 8.280 nan 0.000 0.614 418 V N 1.964 121.935 119.914 0.096 0.000 2.439 418 V HA 0.265 4.284 4.120 -0.168 0.000 0.282 418 V C 0.287 176.204 176.094 -0.295 0.000 1.039 418 V CA -0.298 61.971 62.300 -0.052 0.000 0.913 418 V CB 1.091 32.936 31.823 0.036 0.000 0.983 418 V HN 0.732 nan 8.190 nan 0.000 0.460 419 E N 3.833 123.779 120.200 -0.423 0.000 2.446 419 E HA 0.656 4.905 4.350 -0.168 0.000 0.267 419 E C -1.069 175.118 176.600 -0.690 0.000 0.955 419 E CA -1.191 54.776 56.400 -0.721 0.000 0.842 419 E CB 1.951 31.406 29.700 -0.408 0.000 1.504 419 E HN 0.337 nan 8.360 nan 0.000 0.438 420 R N 0.354 120.444 120.500 -0.684 0.000 2.787 420 R HA 0.320 4.559 4.340 -0.168 0.000 0.271 420 R C -1.925 174.218 176.300 -0.262 0.000 0.993 420 R CA -2.197 53.623 56.100 -0.468 0.000 0.993 420 R CB 0.661 30.629 30.300 -0.553 0.000 1.155 420 R HN 0.288 nan 8.270 nan 0.000 0.486 421 P HA -0.200 nan 4.420 nan 0.000 0.216 421 P C 0.711 177.960 177.300 -0.085 0.000 1.153 421 P CA 1.477 64.520 63.100 -0.094 0.000 0.858 421 P CB 0.220 31.896 31.700 -0.040 0.000 0.789 422 E N -0.876 119.276 120.200 -0.078 0.000 2.427 422 E HA 0.193 4.442 4.350 -0.168 0.000 0.196 422 E C 0.929 177.480 176.600 -0.082 0.000 1.028 422 E CA 0.609 56.976 56.400 -0.055 0.000 0.864 422 E CB -0.200 29.489 29.700 -0.017 0.000 0.813 422 E HN 0.176 nan 8.360 nan 0.000 0.514 423 G N 0.258 108.971 108.800 -0.145 0.000 2.356 423 G HA2 0.049 3.909 3.960 -0.168 0.000 0.288 423 G HA3 0.049 3.909 3.960 -0.168 0.000 0.288 423 G C -1.552 173.191 174.900 -0.262 0.000 1.302 423 G CA -1.001 44.006 45.100 -0.155 0.000 0.887 423 G HN 0.008 nan 8.290 nan 0.000 0.521 424 K N -0.457 119.823 120.400 -0.199 0.000 2.168 424 K HA 0.463 4.682 4.320 -0.168 0.000 0.258 424 K C -0.380 176.113 176.600 -0.180 0.000 1.010 424 K CA -0.169 55.974 56.287 -0.240 0.000 0.929 424 K CB 0.837 33.286 32.500 -0.084 0.000 0.998 424 K HN 0.307 nan 8.250 nan 0.000 0.479 425 F N 0.716 120.607 119.950 -0.098 0.000 2.456 425 F HA 0.040 4.466 4.527 -0.168 0.000 0.358 425 F C 1.051 176.899 175.800 0.081 0.000 1.095 425 F CA -0.047 57.917 58.000 -0.061 0.000 1.216 425 F CB 1.141 39.980 39.000 -0.268 0.000 1.125 425 F HN 0.331 nan 8.300 nan 0.000 0.549 426 S N 2.412 118.339 115.700 0.379 0.000 2.552 426 S HA 0.438 4.807 4.470 -0.168 0.000 0.314 426 S C 0.772 175.644 174.600 0.453 0.000 1.099 426 S CA -0.326 58.067 58.200 0.322 0.000 1.070 426 S CB 1.353 64.682 63.200 0.214 0.000 0.998 426 S HN 0.825 nan 8.310 nan 0.000 0.474 427 G N 3.877 112.937 108.800 0.433 0.000 2.402 427 G HA2 -0.109 3.751 3.960 -0.168 0.000 0.216 427 G HA3 -0.109 3.751 3.960 -0.168 0.000 0.216 427 G C 1.423 176.706 174.900 0.640 0.000 1.162 427 G CA 0.308 45.725 45.100 0.528 0.000 0.777 427 G HN 0.729 nan 8.290 nan 0.000 0.539 428 R N 0.188 120.990 120.500 0.504 0.000 2.075 428 R HA 0.036 4.275 4.340 -0.168 0.000 0.232 428 R C 2.424 178.841 176.300 0.196 0.000 1.126 428 R CA 1.256 57.548 56.100 0.321 0.000 0.963 428 R CB -0.145 30.280 30.300 0.208 0.000 0.858 428 R HN 0.241 nan 8.270 nan 0.000 0.435 429 K N -0.785 119.726 120.400 0.185 0.000 2.361 429 K HA 0.066 4.285 4.320 -0.168 0.000 0.196 429 K C 0.741 177.387 176.600 0.076 0.000 1.039 429 K CA 0.610 56.962 56.287 0.110 0.000 1.001 429 K CB 0.624 33.180 32.500 0.092 0.000 0.795 429 K HN 0.373 nan 8.250 nan 0.000 0.495 430 G N 2.482 111.362 108.800 0.133 0.000 2.221 430 G HA2 -0.276 3.584 3.960 -0.168 0.000 0.265 430 G HA3 -0.276 3.584 3.960 -0.168 0.000 0.265 430 G C 0.631 175.305 174.900 -0.377 0.000 1.041 430 G CA 0.804 45.811 45.100 -0.155 0.000 0.807 430 G HN 0.404 nan 8.290 nan 0.000 0.502 431 T N -2.320 112.213 114.554 -0.035 0.000 3.215 431 T HA 0.079 4.328 4.350 -0.168 0.000 0.254 431 T C 1.814 176.655 174.700 0.235 0.000 1.149 431 T CA 1.054 63.201 62.100 0.078 0.000 1.042 431 T CB -0.461 68.499 68.868 0.154 0.000 0.966 431 T HN 0.960 nan 8.240 nan 0.000 0.534 432 W N 0.575 122.008 121.300 0.221 0.000 2.905 432 W HA 0.365 4.924 4.660 -0.169 0.000 0.251 432 W C -0.356 176.274 176.519 0.184 0.000 1.305 432 W CA -0.856 56.486 57.345 -0.004 0.000 1.465 432 W CB -0.855 28.513 29.460 -0.155 0.000 1.122 432 W HN -0.064 nan 8.180 nan 0.000 0.659 433 V N 3.319 122.972 119.914 -0.436 0.000 2.584 433 V HA 0.189 4.209 4.120 -0.168 0.000 0.303 433 V C 1.491 177.532 176.094 -0.088 0.000 1.035 433 V CA 2.376 64.437 62.300 -0.398 0.000 1.172 433 V CB -0.003 31.494 31.823 -0.544 0.000 0.896 433 V HN 0.585 nan 8.190 nan 0.000 0.486 434 G N 4.758 113.507 108.800 -0.085 0.000 2.194 434 G HA2 -0.269 3.590 3.960 -0.168 0.000 0.236 434 G HA3 -0.269 3.590 3.960 -0.168 0.000 0.236 434 G C 0.131 174.725 174.900 -0.510 0.000 0.987 434 G CA 0.304 45.225 45.100 -0.299 0.000 0.635 434 G HN 0.699 nan 8.290 nan 0.000 0.520 435 F N 2.300 122.322 119.950 0.119 0.000 2.805 435 F HA 0.357 4.783 4.527 -0.169 0.000 0.317 435 F C 1.428 177.140 175.800 -0.146 0.000 1.146 435 F CA 0.083 58.003 58.000 -0.133 0.000 1.265 435 F CB 0.374 39.196 39.000 -0.296 0.000 0.992 435 F HN 0.232 nan 8.300 nan 0.000 0.511 436 T N -2.678 111.983 114.554 0.178 0.000 2.898 436 T HA 0.193 4.443 4.350 -0.168 0.000 0.301 436 T C 1.421 176.183 174.700 0.104 0.000 1.049 436 T CA -0.515 61.678 62.100 0.155 0.000 1.095 436 T CB 1.739 70.781 68.868 0.290 0.000 0.976 436 T HN -0.025 nan 8.240 nan 0.000 0.539 437 V N 1.527 121.481 119.914 0.067 0.000 2.332 437 V HA -0.172 3.848 4.120 -0.168 0.000 0.248 437 V C 2.522 178.698 176.094 0.136 0.000 1.055 437 V CA 2.079 64.427 62.300 0.079 0.000 1.038 437 V CB -0.851 31.009 31.823 0.063 0.000 0.651 437 V HN 0.874 nan 8.190 nan 0.000 0.450 438 D N -0.010 120.495 120.400 0.175 0.000 2.123 438 D HA -0.182 4.357 4.640 -0.168 0.000 0.196 438 D C 2.246 178.655 176.300 0.183 0.000 0.992 438 D CA 1.551 55.668 54.000 0.195 0.000 0.833 438 D CB -0.157 40.807 40.800 0.273 0.000 0.954 438 D HN 0.595 nan 8.370 nan 0.000 0.455 439 E N 0.039 120.365 120.200 0.210 0.000 2.072 439 E HA -0.077 4.172 4.350 -0.168 0.000 0.190 439 E C 2.301 179.075 176.600 0.289 0.000 0.982 439 E CA 0.357 56.882 56.400 0.209 0.000 0.803 439 E CB 0.136 29.962 29.700 0.210 0.000 0.755 439 E HN 0.037 nan 8.360 nan 0.000 0.453 440 V N 1.505 121.596 119.914 0.295 0.000 2.407 440 V HA -0.245 3.774 4.120 -0.168 0.000 0.248 440 V C 2.160 178.456 176.094 0.335 0.000 1.055 440 V CA 1.383 63.910 62.300 0.379 0.000 1.049 440 V CB -0.331 31.606 31.823 0.190 0.000 0.662 440 V HN 0.285 nan 8.190 nan 0.000 0.455 441 I N 0.514 121.225 120.570 0.235 0.000 2.202 441 I HA -0.306 3.763 4.170 -0.168 0.000 0.242 441 I C 2.811 179.041 176.117 0.187 0.000 1.091 441 I CA 1.978 63.397 61.300 0.199 0.000 1.368 441 I CB -0.456 37.636 38.000 0.153 0.000 1.058 441 I HN 0.503 nan 8.210 nan 0.000 0.410 442 Q N 0.671 120.572 119.800 0.167 0.000 2.119 442 Q HA -0.256 3.983 4.340 -0.168 0.000 0.201 442 Q C 1.884 177.969 176.000 0.141 0.000 0.972 442 Q CA 1.502 57.383 55.803 0.130 0.000 0.847 442 Q CB -0.333 28.462 28.738 0.094 0.000 0.903 442 Q HN 0.313 nan 8.270 nan 0.000 0.433 443 E N 1.242 121.553 120.200 0.186 0.000 2.072 443 E HA -0.070 4.179 4.350 -0.168 0.000 0.191 443 E C 1.938 178.678 176.600 0.234 0.000 0.985 443 E CA 1.565 58.068 56.400 0.171 0.000 0.801 443 E CB -0.343 29.481 29.700 0.208 0.000 0.750 443 E HN 0.499 nan 8.360 nan 0.000 0.452 444 A N -0.226 122.783 122.820 0.315 0.000 1.898 444 A HA -0.099 4.120 4.320 -0.168 0.000 0.216 444 A C 2.445 180.218 177.584 0.316 0.000 1.181 444 A CA 1.457 53.718 52.037 0.373 0.000 0.620 444 A CB -0.615 18.610 19.000 0.375 0.000 0.819 444 A HN 0.174 nan 8.150 nan 0.000 0.442 445 V N 0.428 120.468 119.914 0.210 0.000 2.427 445 V HA -0.236 3.783 4.120 -0.168 0.000 0.248 445 V C 2.516 178.694 176.094 0.140 0.000 1.051 445 V CA 2.255 64.644 62.300 0.148 0.000 1.048 445 V CB -0.635 31.253 31.823 0.109 0.000 0.666 445 V HN 0.702 nan 8.190 nan 0.000 0.456 446 K N 0.366 120.845 120.400 0.131 0.000 2.057 446 K HA -0.265 3.955 4.320 -0.168 0.000 0.207 446 K C 2.361 179.029 176.600 0.113 0.000 1.049 446 K CA 1.731 58.075 56.287 0.096 0.000 0.931 446 K CB -0.096 32.444 32.500 0.066 0.000 0.714 446 K HN 0.237 nan 8.250 nan 0.000 0.440 447 R N 0.869 121.465 120.500 0.161 0.000 2.066 447 R HA 0.012 4.251 4.340 -0.168 0.000 0.232 447 R C 1.959 178.431 176.300 0.286 0.000 1.131 447 R CA 1.867 58.070 56.100 0.173 0.000 0.955 447 R CB -0.993 29.390 30.300 0.138 0.000 0.851 447 R HN 0.284 nan 8.270 nan 0.000 0.432 448 A N 0.913 123.979 122.820 0.410 0.000 2.019 448 A HA -0.115 4.105 4.320 -0.168 0.000 0.219 448 A C 2.189 179.867 177.584 0.157 0.000 1.164 448 A CA 1.327 53.552 52.037 0.313 0.000 0.644 448 A CB -0.532 18.512 19.000 0.074 0.000 0.805 448 A HN 0.191 nan 8.150 nan 0.000 0.449 449 R N 0.109 120.685 120.500 0.127 0.000 2.066 449 R HA -0.084 4.155 4.340 -0.168 0.000 0.232 449 R C 1.849 178.194 176.300 0.075 0.000 1.131 449 R CA 1.635 57.784 56.100 0.083 0.000 0.955 449 R CB -0.485 29.857 30.300 0.069 0.000 0.851 449 R HN 0.584 nan 8.270 nan 0.000 0.432 450 E N 0.794 121.042 120.200 0.079 0.000 2.077 450 E HA -0.184 4.065 4.350 -0.168 0.000 0.193 450 E C 2.045 178.684 176.600 0.065 0.000 0.989 450 E CA 0.627 57.062 56.400 0.059 0.000 0.800 450 E CB -0.526 29.202 29.700 0.047 0.000 0.746 450 E HN 0.130 nan 8.360 nan 0.000 0.452 451 L N 1.194 122.474 121.223 0.096 0.000 2.042 451 L HA -0.108 4.131 4.340 -0.168 0.000 0.210 451 L C 2.309 179.224 176.870 0.075 0.000 1.076 451 L CA 1.348 56.247 54.840 0.098 0.000 0.749 451 L CB -0.466 41.698 42.059 0.176 0.000 0.893 451 L HN 0.107 nan 8.230 nan 0.000 0.432 452 I N -1.355 119.259 120.570 0.073 0.000 2.761 452 I HA -0.140 3.930 4.170 -0.168 0.000 0.261 452 I C 2.031 178.176 176.117 0.046 0.000 1.198 452 I CA 0.646 61.980 61.300 0.057 0.000 1.482 452 I CB -0.110 37.921 38.000 0.051 0.000 1.100 452 I HN 0.279 nan 8.210 nan 0.000 0.445 453 E N 0.793 121.019 120.200 0.044 0.000 2.516 453 E HA -0.222 4.027 4.350 -0.168 0.000 0.199 453 E C 1.423 178.042 176.600 0.031 0.000 1.069 453 E CA 0.668 57.089 56.400 0.035 0.000 0.876 453 E CB 0.353 30.073 29.700 0.032 0.000 0.843 453 E HN 0.567 nan 8.360 nan 0.000 0.530 454 E N 0.024 120.245 120.200 0.035 0.000 2.332 454 E HA 0.073 4.323 4.350 -0.168 0.000 0.202 454 E C 1.180 177.799 176.600 0.032 0.000 0.877 454 E CA 0.614 57.032 56.400 0.030 0.000 0.979 454 E CB 0.161 29.878 29.700 0.028 0.000 0.969 454 E HN -0.058 nan 8.360 nan 0.000 0.495 455 K N 0.031 120.454 120.400 0.038 0.000 2.444 455 K HA 0.187 4.406 4.320 -0.168 0.000 0.193 455 K C 0.235 176.864 176.600 0.048 0.000 1.024 455 K CA 0.262 56.574 56.287 0.041 0.000 1.077 455 K CB 0.297 32.823 32.500 0.042 0.000 0.833 455 K HN -0.054 nan 8.250 nan 0.000 0.517 456 N N -0.046 118.679 118.700 0.043 0.000 3.054 456 N HA 0.004 4.643 4.740 -0.168 0.000 0.182 456 N C -2.577 172.954 175.510 0.034 0.000 1.267 456 N CA -0.463 52.611 53.050 0.042 0.000 1.495 456 N CB 0.612 39.129 38.487 0.049 0.000 1.612 456 N HN -0.142 nan 8.380 nan 0.000 0.625 457 P HA -0.059 nan 4.420 nan 0.000 0.228 457 P C 1.213 178.527 177.300 0.023 0.000 1.151 457 P CA 0.647 63.762 63.100 0.025 0.000 0.770 457 P CB 0.362 32.075 31.700 0.022 0.000 0.786 458 A N 0.893 123.727 122.820 0.023 0.000 1.851 458 A HA -0.111 4.108 4.320 -0.168 0.000 0.216 458 A C 1.513 179.109 177.584 0.020 0.000 1.195 458 A CA 0.754 52.803 52.037 0.021 0.000 0.622 458 A CB -1.482 17.531 19.000 0.021 0.000 0.831 458 A HN 0.161 nan 8.150 nan 0.000 0.444 459 L N 1.110 122.346 121.223 0.023 0.000 2.535 459 L HA 0.001 4.240 4.340 -0.168 0.000 0.301 459 L C 1.219 178.101 176.870 0.020 0.000 1.275 459 L CA 0.062 54.915 54.840 0.022 0.000 0.843 459 L CB -0.084 41.990 42.059 0.025 0.000 1.094 459 L HN 0.567 nan 8.230 nan 0.000 0.532 460 S N 0.111 115.822 115.700 0.018 0.000 2.584 460 S HA 0.021 4.390 4.470 -0.168 0.000 0.270 460 S C 0.714 175.325 174.600 0.018 0.000 1.346 460 S CA -0.686 57.524 58.200 0.017 0.000 1.018 460 S CB 0.930 64.139 63.200 0.015 0.000 0.899 460 S HN 0.610 nan 8.310 nan 0.000 0.542 461 D N 0.927 121.338 120.400 0.017 0.000 2.123 461 D HA -0.177 4.362 4.640 -0.168 0.000 0.196 461 D C 1.721 178.033 176.300 0.020 0.000 0.992 461 D CA 1.762 55.773 54.000 0.019 0.000 0.833 461 D CB -0.339 40.471 40.800 0.017 0.000 0.954 461 D HN 0.896 nan 8.370 nan 0.000 0.455 462 E N 0.962 121.172 120.200 0.018 0.000 2.058 462 E HA -0.226 4.024 4.350 -0.168 0.000 0.194 462 E C 2.011 178.623 176.600 0.020 0.000 0.997 462 E CA 1.089 57.499 56.400 0.018 0.000 0.801 462 E CB 0.037 29.747 29.700 0.016 0.000 0.746 462 E HN 0.248 nan 8.360 nan 0.000 0.450 463 E N 0.191 120.403 120.200 0.020 0.000 2.106 463 E HA -0.186 4.064 4.350 -0.168 0.000 0.192 463 E C 1.963 178.576 176.600 0.023 0.000 0.984 463 E CA 0.941 57.354 56.400 0.021 0.000 0.806 463 E CB 0.145 29.857 29.700 0.021 0.000 0.750 463 E HN 0.150 nan 8.360 nan 0.000 0.458 464 K N -0.104 120.311 120.400 0.024 0.000 2.097 464 K HA -0.089 4.130 4.320 -0.168 0.000 0.205 464 K C 2.080 178.697 176.600 0.028 0.000 1.050 464 K CA 0.931 57.235 56.287 0.028 0.000 0.938 464 K CB -0.039 32.478 32.500 0.029 0.000 0.718 464 K HN 0.093 nan 8.250 nan 0.000 0.442 465 A N 1.532 124.368 122.820 0.027 0.000 1.930 465 A HA -0.179 4.040 4.320 -0.168 0.000 0.217 465 A C 1.879 179.479 177.584 0.027 0.000 1.175 465 A CA 1.316 53.370 52.037 0.028 0.000 0.627 465 A CB -0.293 18.723 19.000 0.027 0.000 0.815 465 A HN 0.263 nan 8.150 nan 0.000 0.443 466 E N -0.162 120.052 120.200 0.023 0.000 2.051 466 E HA -0.166 4.084 4.350 -0.168 0.000 0.192 466 E C 2.152 178.762 176.600 0.016 0.000 0.991 466 E CA 1.828 58.240 56.400 0.021 0.000 0.799 466 E CB -0.394 29.318 29.700 0.021 0.000 0.748 466 E HN 0.623 nan 8.360 nan 0.000 0.449 467 V N -0.811 119.112 119.914 0.016 0.000 2.427 467 V HA -0.132 3.887 4.120 -0.168 0.000 0.248 467 V C 2.311 178.402 176.094 -0.006 0.000 1.051 467 V CA 1.581 63.886 62.300 0.007 0.000 1.048 467 V CB -0.984 30.848 31.823 0.015 0.000 0.666 467 V HN 0.212 nan 8.190 nan 0.000 0.456 468 A N 0.670 123.496 122.820 0.010 0.000 1.908 468 A HA -0.286 3.933 4.320 -0.168 0.000 0.218 468 A C 2.345 179.933 177.584 0.007 0.000 1.181 468 A CA 2.267 54.312 52.037 0.014 0.000 0.627 468 A CB -0.675 18.350 19.000 0.041 0.000 0.818 468 A HN 0.769 nan 8.150 nan 0.000 0.445 469 E N -0.104 120.106 120.200 0.018 0.000 2.046 469 E HA -0.187 4.062 4.350 -0.168 0.000 0.190 469 E C 1.940 178.543 176.600 0.005 0.000 0.982 469 E CA 1.293 57.708 56.400 0.025 0.000 0.800 469 E CB -0.139 29.581 29.700 0.033 0.000 0.756 469 E HN 0.607 nan 8.360 nan 0.000 0.449 470 K N 0.103 120.498 120.400 -0.008 0.000 2.103 470 K HA -0.126 4.093 4.320 -0.168 0.000 0.207 470 K C 2.153 178.716 176.600 -0.061 0.000 1.048 470 K CA 1.424 57.697 56.287 -0.023 0.000 0.930 470 K CB 0.017 32.504 32.500 -0.020 0.000 0.716 470 K HN 0.067 nan 8.250 nan 0.000 0.444 471 V N 0.548 120.400 119.914 -0.103 0.000 2.283 471 V HA -0.129 3.890 4.120 -0.168 0.000 0.243 471 V C 2.387 178.311 176.094 -0.284 0.000 1.039 471 V CA 2.157 64.319 62.300 -0.231 0.000 1.016 471 V CB -0.853 30.784 31.823 -0.310 0.000 0.650 471 V HN 0.481 nan 8.190 nan 0.000 0.449 472 G N 0.464 109.163 108.800 -0.170 0.000 2.459 472 G HA2 -0.210 3.649 3.960 -0.168 0.000 0.217 472 G HA3 -0.210 3.649 3.960 -0.168 0.000 0.217 472 G C 1.476 176.408 174.900 0.053 0.000 1.183 472 G CA 1.081 46.167 45.100 -0.024 0.000 0.776 472 G HN 0.357 nan 8.290 nan 0.000 0.552 473 I N 1.844 122.441 120.570 0.045 0.000 2.202 473 I HA -0.071 3.998 4.170 -0.168 0.000 0.242 473 I C 3.097 179.250 176.117 0.060 0.000 1.091 473 I CA 1.365 62.706 61.300 0.069 0.000 1.368 473 I CB -1.696 36.337 38.000 0.055 0.000 1.058 473 I HN 0.238 nan 8.210 nan 0.000 0.410 474 G N 0.852 109.662 108.800 0.016 0.000 2.440 474 G HA2 -0.234 3.625 3.960 -0.168 0.000 0.218 474 G HA3 -0.234 3.625 3.960 -0.168 0.000 0.218 474 G C 1.870 176.815 174.900 0.076 0.000 1.154 474 G CA 1.125 46.239 45.100 0.023 0.000 0.767 474 G HN 0.496 nan 8.290 nan 0.000 0.552 475 A N 0.666 123.513 122.820 0.046 0.000 1.902 475 A HA 0.043 4.262 4.320 -0.168 0.000 0.217 475 A C 2.410 180.140 177.584 0.242 0.000 1.181 475 A CA 1.320 53.447 52.037 0.150 0.000 0.623 475 A CB -0.343 18.754 19.000 0.162 0.000 0.818 475 A HN 0.388 nan 8.150 nan 0.000 0.443 476 I N -0.944 119.754 120.570 0.214 0.000 2.179 476 I HA -0.285 3.784 4.170 -0.168 0.000 0.242 476 I C 2.834 179.062 176.117 0.184 0.000 1.088 476 I CA 1.482 62.913 61.300 0.219 0.000 1.357 476 I CB -0.344 37.774 38.000 0.196 0.000 1.051 476 I HN 0.293 nan 8.210 nan 0.000 0.409 477 R N -0.389 120.201 120.500 0.149 0.000 2.073 477 R HA -0.231 4.009 4.340 -0.168 0.000 0.234 477 R C 2.434 178.826 176.300 0.153 0.000 1.134 477 R CA 1.941 58.111 56.100 0.115 0.000 0.952 477 R CB -0.678 29.671 30.300 0.081 0.000 0.850 477 R HN 0.311 nan 8.270 nan 0.000 0.433 478 Y N 2.233 122.580 120.300 0.078 0.000 2.128 478 Y HA -0.216 4.235 4.550 -0.165 0.000 0.284 478 Y C 1.910 177.888 175.900 0.130 0.000 1.154 478 Y CA 1.583 59.738 58.100 0.091 0.000 1.149 478 Y CB -0.242 38.268 38.460 0.084 0.000 0.976 478 Y HN 0.055 nan 8.280 nan 0.000 0.505 479 N N 0.199 119.055 118.700 0.261 0.000 2.364 479 N HA -0.154 4.485 4.740 -0.168 0.000 0.183 479 N C 1.691 177.354 175.510 0.256 0.000 1.022 479 N CA 1.469 54.669 53.050 0.250 0.000 0.883 479 N CB -0.272 38.381 38.487 0.277 0.000 0.965 479 N HN 0.437 nan 8.380 nan 0.000 0.438 480 L N 0.519 121.833 121.223 0.152 0.000 2.202 480 L HA 0.125 4.364 4.340 -0.168 0.000 0.205 480 L C 2.212 179.134 176.870 0.086 0.000 1.083 480 L CA 0.373 55.280 54.840 0.112 0.000 0.790 480 L CB -0.257 41.833 42.059 0.052 0.000 0.942 480 L HN 0.103 nan 8.230 nan 0.000 0.452 481 I N -1.276 119.298 120.570 0.008 0.000 2.761 481 I HA -0.168 3.901 4.170 -0.168 0.000 0.261 481 I C 2.380 178.471 176.117 -0.044 0.000 1.198 481 I CA 0.976 62.264 61.300 -0.020 0.000 1.482 481 I CB -0.426 37.548 38.000 -0.043 0.000 1.100 481 I HN 0.240 nan 8.210 nan 0.000 0.445 482 K N 1.029 121.309 120.400 -0.200 0.000 2.280 482 K HA -0.108 4.111 4.320 -0.168 0.000 0.202 482 K C -0.069 176.412 176.600 -0.199 0.000 1.047 482 K CA 0.758 56.863 56.287 -0.304 0.000 0.942 482 K CB -0.604 31.550 32.500 -0.577 0.000 0.739 482 K HN 0.332 nan 8.250 nan 0.000 0.457 483 Y N 2.694 122.935 120.300 -0.098 0.000 2.304 483 Y HA 0.110 4.560 4.550 -0.167 0.000 0.328 483 Y C 0.526 176.299 175.900 -0.211 0.000 1.123 483 Y CA -0.949 57.082 58.100 -0.116 0.000 1.218 483 Y CB 1.117 39.533 38.460 -0.073 0.000 1.207 483 Y HN 0.076 nan 8.280 nan 0.000 0.495 484 S N 4.341 119.891 115.700 -0.250 0.000 2.549 484 S HA 0.048 4.417 4.470 -0.168 0.000 0.286 484 S C -1.633 172.908 174.600 -0.098 0.000 1.314 484 S CA -1.094 56.821 58.200 -0.475 0.000 1.062 484 S CB 1.000 63.909 63.200 -0.486 0.000 0.865 484 S HN 0.590 nan 8.310 nan 0.000 0.498 485 P HA -0.143 nan 4.420 nan 0.000 0.218 485 P C 0.435 177.777 177.300 0.071 0.000 1.146 485 P CA 1.131 64.283 63.100 0.087 0.000 0.813 485 P CB -0.028 31.755 31.700 0.138 0.000 0.778 486 D N -0.049 120.359 120.400 0.013 0.000 2.371 486 D HA -0.005 4.534 4.640 -0.168 0.000 0.221 486 D C 0.592 176.888 176.300 -0.006 0.000 0.986 486 D CA 0.888 54.885 54.000 -0.004 0.000 0.899 486 D CB 0.129 40.920 40.800 -0.016 0.000 0.902 486 D HN 0.393 nan 8.370 nan 0.000 0.530 487 K N 1.234 121.640 120.400 0.009 0.000 2.244 487 K HA 0.264 4.484 4.320 -0.168 0.000 0.260 487 K C 0.119 176.714 176.600 -0.008 0.000 0.951 487 K CA -0.723 55.570 56.287 0.009 0.000 0.826 487 K CB 2.743 35.271 32.500 0.047 0.000 1.108 487 K HN -0.189 nan 8.250 nan 0.000 0.433 488 K N 2.872 123.249 120.400 -0.037 0.000 2.336 488 K HA 0.160 4.379 4.320 -0.168 0.000 0.262 488 K C -0.626 175.882 176.600 -0.154 0.000 0.992 488 K CA 0.010 56.257 56.287 -0.067 0.000 0.927 488 K CB 0.474 32.929 32.500 -0.075 0.000 0.956 488 K HN 0.523 nan 8.250 nan 0.000 0.495 489 I N 4.834 125.284 120.570 -0.200 0.000 2.410 489 I HA 0.237 4.306 4.170 -0.168 0.000 0.286 489 I C -0.379 175.597 176.117 -0.236 0.000 1.009 489 I CA -0.632 60.455 61.300 -0.355 0.000 1.111 489 I CB 1.571 39.311 38.000 -0.434 0.000 1.262 489 I HN 0.507 nan 8.210 nan 0.000 0.443 490 I N 6.688 127.126 120.570 -0.220 0.000 2.281 490 I HA 0.139 4.209 4.170 -0.168 0.000 0.293 490 I C -0.123 175.905 176.117 -0.149 0.000 1.085 490 I CA -0.481 60.714 61.300 -0.175 0.000 1.257 490 I CB 0.444 38.360 38.000 -0.140 0.000 1.430 490 I HN 0.434 nan 8.210 nan 0.000 0.489 491 F N 7.615 127.406 119.950 -0.264 0.000 2.578 491 F HA 0.247 4.673 4.527 -0.167 0.000 0.381 491 F C 0.368 176.051 175.800 -0.194 0.000 1.069 491 F CA 0.118 57.987 58.000 -0.218 0.000 1.231 491 F CB 0.299 39.173 39.000 -0.211 0.000 1.086 491 F HN 0.402 nan 8.300 nan 0.000 0.564 492 R N 5.347 125.366 120.500 -0.802 0.000 2.574 492 R HA 0.247 4.486 4.340 -0.168 0.000 0.288 492 R C -0.487 175.453 176.300 -0.601 0.000 1.004 492 R CA -0.794 55.035 56.100 -0.453 0.000 0.895 492 R CB 0.413 30.599 30.300 -0.190 0.000 1.191 492 R HN 0.811 nan 8.270 nan 0.000 0.444 493 W N 2.345 123.530 121.300 -0.192 0.000 2.325 493 W HA -0.227 4.331 4.660 -0.169 0.000 0.299 493 W C 1.768 178.214 176.519 -0.122 0.000 1.215 493 W CA 1.664 58.957 57.345 -0.086 0.000 1.244 493 W CB 0.225 29.739 29.460 0.091 0.000 1.140 493 W HN 0.746 nan 8.180 nan 0.000 0.523 494 E N -0.058 120.209 120.200 0.112 0.000 2.153 494 E HA -0.219 4.030 4.350 -0.168 0.000 0.194 494 E C 1.258 177.840 176.600 -0.029 0.000 0.988 494 E CA 1.730 58.148 56.400 0.030 0.000 0.811 494 E CB -0.477 29.236 29.700 0.022 0.000 0.746 494 E HN 0.182 nan 8.360 nan 0.000 0.466 495 D N 1.187 121.536 120.400 -0.085 0.000 2.091 495 D HA -0.129 4.410 4.640 -0.168 0.000 0.199 495 D C 2.310 178.594 176.300 -0.027 0.000 0.980 495 D CA 2.112 56.069 54.000 -0.072 0.000 0.831 495 D CB -0.198 40.527 40.800 -0.125 0.000 0.987 495 D HN 0.324 nan 8.370 nan 0.000 0.460 496 V N -1.015 118.848 119.914 -0.086 0.000 2.548 496 V HA -0.076 3.944 4.120 -0.168 0.000 0.249 496 V C 2.006 178.203 176.094 0.173 0.000 1.055 496 V CA 0.976 63.327 62.300 0.085 0.000 1.065 496 V CB -0.637 31.248 31.823 0.104 0.000 0.681 496 V HN -0.004 nan 8.190 nan 0.000 0.462 497 L N 2.148 123.390 121.223 0.032 0.000 2.554 497 L HA 0.233 4.473 4.340 -0.168 0.000 0.226 497 L C 1.170 177.643 176.870 -0.661 0.000 1.137 497 L CA 0.343 55.020 54.840 -0.273 0.000 0.863 497 L CB -1.274 40.714 42.059 -0.119 0.000 0.985 497 L HN 0.736 nan 8.230 nan 0.000 0.451 498 N N -0.244 118.299 118.700 -0.261 0.000 2.401 498 N HA -0.025 4.614 4.740 -0.168 0.000 0.255 498 N C -0.036 175.484 175.510 0.015 0.000 1.110 498 N CA -0.024 52.914 53.050 -0.186 0.000 0.949 498 N CB 0.338 38.797 38.487 -0.047 0.000 1.110 498 N HN 0.193 nan 8.380 nan 0.000 0.490 499 F N 0.767 120.737 119.950 0.033 0.000 2.668 499 F HA 0.261 4.686 4.527 -0.170 0.000 0.297 499 F C 0.472 176.281 175.800 0.016 0.000 1.124 499 F CA -0.629 57.387 58.000 0.027 0.000 1.353 499 F CB 0.469 39.482 39.000 0.021 0.000 0.992 499 F HN 0.295 nan 8.300 nan 0.000 0.524 500 E N -0.348 119.945 120.200 0.155 0.000 2.336 500 E HA 0.638 4.888 4.350 -0.168 0.000 0.267 500 E C 0.332 176.944 176.600 0.020 0.000 0.906 500 E CA -0.573 55.881 56.400 0.089 0.000 0.781 500 E CB 2.240 31.964 29.700 0.040 0.000 1.261 500 E HN 0.170 nan 8.360 nan 0.000 0.436 501 G N 1.273 110.021 108.800 -0.087 0.000 2.542 501 G HA2 -0.284 3.575 3.960 -0.168 0.000 0.235 501 G HA3 -0.284 3.575 3.960 -0.168 0.000 0.235 501 G C -0.646 174.065 174.900 -0.315 0.000 1.286 501 G CA -0.530 44.438 45.100 -0.219 0.000 0.904 501 G HN 0.611 nan 8.290 nan 0.000 0.577 502 E N 1.492 121.583 120.200 -0.180 0.000 2.053 502 E HA 0.395 4.644 4.350 -0.168 0.000 0.297 502 E C 0.682 177.358 176.600 0.127 0.000 1.173 502 E CA 0.577 56.938 56.400 -0.065 0.000 1.219 502 E CB -0.174 29.527 29.700 0.001 0.000 1.103 502 E HN 0.784 nan 8.360 nan 0.000 0.476 503 S N -0.564 115.138 115.700 0.003 0.000 2.704 503 S HA 0.640 5.010 4.470 -0.168 0.000 0.296 503 S C 0.844 175.176 174.600 -0.446 0.000 1.138 503 S CA -0.420 57.776 58.200 -0.006 0.000 0.875 503 S CB 1.650 64.931 63.200 0.134 0.000 1.151 503 S HN 0.188 nan 8.310 nan 0.000 0.500 504 A N 0.564 123.139 122.820 -0.408 0.000 1.897 504 A HA 0.244 4.464 4.320 -0.168 0.000 0.215 504 A C -0.712 176.751 177.584 -0.203 0.000 1.181 504 A CA 1.317 53.091 52.037 -0.438 0.000 0.620 504 A CB -2.121 16.789 19.000 -0.150 0.000 0.821 504 A HN 0.684 nan 8.150 nan 0.000 0.443 505 P HA -0.191 nan 4.420 nan 0.000 0.218 505 P C 1.354 178.664 177.300 0.017 0.000 1.148 505 P CA 1.196 64.246 63.100 -0.082 0.000 0.822 505 P CB -0.159 31.469 31.700 -0.121 0.000 0.784 506 Y N 0.263 120.512 120.300 -0.085 0.000 2.145 506 Y HA -0.190 4.261 4.550 -0.164 0.000 0.286 506 Y C 1.994 177.885 175.900 -0.016 0.000 1.145 506 Y CA 1.559 59.635 58.100 -0.041 0.000 1.148 506 Y CB -0.813 37.608 38.460 -0.064 0.000 0.981 506 Y HN -0.155 nan 8.280 nan 0.000 0.507 507 I N -0.150 120.414 120.570 -0.009 0.000 2.353 507 I HA -0.288 3.782 4.170 -0.168 0.000 0.248 507 I C 2.279 178.351 176.117 -0.075 0.000 1.119 507 I CA 1.297 62.548 61.300 -0.082 0.000 1.417 507 I CB -0.491 37.443 38.000 -0.111 0.000 1.078 507 I HN 0.287 nan 8.210 nan 0.000 0.421 508 Q N -0.219 119.547 119.800 -0.056 0.000 2.124 508 Q HA -0.242 3.997 4.340 -0.168 0.000 0.202 508 Q C 2.145 178.172 176.000 0.045 0.000 0.977 508 Q CA 1.695 57.486 55.803 -0.020 0.000 0.850 508 Q CB -0.238 28.478 28.738 -0.036 0.000 0.901 508 Q HN 0.487 nan 8.270 nan 0.000 0.429 509 Y N 0.868 121.097 120.300 -0.117 0.000 2.145 509 Y HA -0.227 4.219 4.550 -0.173 0.000 0.286 509 Y C 2.232 178.040 175.900 -0.153 0.000 1.145 509 Y CA 1.285 59.306 58.100 -0.133 0.000 1.148 509 Y CB -0.502 37.857 38.460 -0.169 0.000 0.981 509 Y HN 0.087 nan 8.280 nan 0.000 0.507 510 A N -0.329 122.414 122.820 -0.129 0.000 1.908 510 A HA -0.290 3.930 4.320 -0.168 0.000 0.218 510 A C 2.354 179.789 177.584 -0.247 0.000 1.181 510 A CA 2.039 53.990 52.037 -0.144 0.000 0.627 510 A CB -1.372 17.573 19.000 -0.092 0.000 0.818 510 A HN 0.744 nan 8.150 nan 0.000 0.445 511 H N 0.044 118.955 119.070 -0.265 0.000 2.293 511 H HA -0.054 4.403 4.556 -0.165 0.000 0.300 511 H C 2.279 177.471 175.328 -0.227 0.000 1.082 511 H CA 1.850 57.739 56.048 -0.264 0.000 1.308 511 H CB -0.348 29.308 29.762 -0.178 0.000 1.375 511 H HN 0.386 nan 8.280 nan 0.000 0.495 512 A N 1.326 124.064 122.820 -0.137 0.000 1.978 512 A HA -0.186 4.033 4.320 -0.168 0.000 0.220 512 A C 2.644 180.067 177.584 -0.269 0.000 1.170 512 A CA 1.511 53.444 52.037 -0.173 0.000 0.636 512 A CB -0.627 18.325 19.000 -0.080 0.000 0.810 512 A HN 0.435 nan 8.150 nan 0.000 0.448 513 R N -1.098 119.194 120.500 -0.348 0.000 2.083 513 R HA -0.158 4.081 4.340 -0.168 0.000 0.237 513 R C 2.299 178.573 176.300 -0.043 0.000 1.137 513 R CA 1.821 57.772 56.100 -0.249 0.000 0.951 513 R CB -0.730 29.363 30.300 -0.344 0.000 0.851 513 R HN 0.635 nan 8.270 nan 0.000 0.434 514 C N -0.570 118.596 119.300 -0.224 0.000 2.413 514 C HA -0.088 4.271 4.460 -0.168 0.000 0.277 514 C C 2.773 177.633 174.990 -0.218 0.000 1.228 514 C CA 1.161 60.019 59.018 -0.266 0.000 1.731 514 C CB -0.778 26.625 27.740 -0.561 0.000 2.042 514 C HN 0.517 nan 8.230 nan 0.000 0.468 515 S N 0.908 116.404 115.700 -0.339 0.000 2.383 515 S HA -0.160 4.209 4.470 -0.168 0.000 0.229 515 S C 2.013 176.542 174.600 -0.118 0.000 1.030 515 S CA 1.724 59.778 58.200 -0.242 0.000 1.002 515 S CB -0.346 62.688 63.200 -0.278 0.000 0.829 515 S HN 0.677 nan 8.310 nan 0.000 0.467 516 S N 1.329 116.973 115.700 -0.095 0.000 2.387 516 S HA 0.104 4.473 4.470 -0.168 0.000 0.226 516 S C 1.769 176.365 174.600 -0.006 0.000 1.026 516 S CA 0.653 58.830 58.200 -0.039 0.000 0.972 516 S CB -0.310 62.872 63.200 -0.031 0.000 0.814 516 S HN 0.400 nan 8.310 nan 0.000 0.477 517 I N 1.517 122.100 120.570 0.021 0.000 2.179 517 I HA -0.197 3.872 4.170 -0.168 0.000 0.242 517 I C 1.979 178.096 176.117 0.000 0.000 1.088 517 I CA 1.189 62.510 61.300 0.036 0.000 1.357 517 I CB -0.331 37.725 38.000 0.093 0.000 1.051 517 I HN 0.250 nan 8.210 nan 0.000 0.409 518 L N 0.043 121.253 121.223 -0.020 0.000 2.093 518 L HA -0.203 4.036 4.340 -0.168 0.000 0.208 518 L C 2.744 179.599 176.870 -0.026 0.000 1.085 518 L CA 1.187 56.008 54.840 -0.031 0.000 0.755 518 L CB -0.678 41.351 42.059 -0.051 0.000 0.904 518 L HN 0.257 nan 8.230 nan 0.000 0.435 519 R N 1.087 121.571 120.500 -0.027 0.000 2.066 519 R HA -0.230 4.009 4.340 -0.168 0.000 0.232 519 R C 2.377 178.669 176.300 -0.013 0.000 1.131 519 R CA 1.857 57.945 56.100 -0.019 0.000 0.955 519 R CB -0.075 30.213 30.300 -0.020 0.000 0.851 519 R HN 0.052 nan 8.270 nan 0.000 0.432 520 K N 0.645 121.038 120.400 -0.011 0.000 2.063 520 K HA -0.096 4.124 4.320 -0.168 0.000 0.208 520 K C 1.806 178.398 176.600 -0.013 0.000 1.048 520 K CA 1.861 58.143 56.287 -0.009 0.000 0.928 520 K CB -0.472 32.025 32.500 -0.006 0.000 0.713 520 K HN 0.299 nan 8.250 nan 0.000 0.442 521 A N 0.884 123.695 122.820 -0.015 0.000 1.865 521 A HA -0.216 4.003 4.320 -0.168 0.000 0.217 521 A C 2.050 179.625 177.584 -0.015 0.000 1.191 521 A CA 1.989 54.016 52.037 -0.018 0.000 0.623 521 A CB -0.707 18.280 19.000 -0.021 0.000 0.826 521 A HN 0.549 nan 8.150 nan 0.000 0.444 522 E N -0.238 119.954 120.200 -0.014 0.000 2.038 522 E HA -0.236 4.013 4.350 -0.168 0.000 0.195 522 E C 1.984 178.579 176.600 -0.008 0.000 1.000 522 E CA 1.526 57.919 56.400 -0.011 0.000 0.803 522 E CB -0.296 29.399 29.700 -0.009 0.000 0.750 522 E HN 0.748 nan 8.360 nan 0.000 0.448 523 E N 0.653 120.848 120.200 -0.008 0.000 2.209 523 E HA -0.193 4.056 4.350 -0.168 0.000 0.196 523 E C 1.189 177.785 176.600 -0.007 0.000 0.993 523 E CA 0.890 57.286 56.400 -0.006 0.000 0.819 523 E CB -0.071 29.626 29.700 -0.005 0.000 0.745 523 E HN 0.360 nan 8.360 nan 0.000 0.477 524 E N -0.327 119.867 120.200 -0.009 0.000 2.419 524 E HA 0.128 4.378 4.350 -0.168 0.000 0.190 524 E C 0.695 177.288 176.600 -0.011 0.000 1.040 524 E CA 0.246 56.640 56.400 -0.011 0.000 0.900 524 E CB 0.725 30.417 29.700 -0.014 0.000 1.054 524 E HN 0.345 nan 8.360 nan 0.000 0.462 525 G N 1.964 110.759 108.800 -0.009 0.000 2.148 525 G HA2 -0.295 3.564 3.960 -0.168 0.000 0.254 525 G HA3 -0.295 3.564 3.960 -0.168 0.000 0.254 525 G C 0.250 175.144 174.900 -0.010 0.000 0.981 525 G CA -0.124 44.971 45.100 -0.008 0.000 0.670 525 G HN 0.314 nan 8.290 nan 0.000 0.528 526 I N 1.267 121.829 120.570 -0.013 0.000 2.352 526 I HA 0.209 4.278 4.170 -0.168 0.000 0.290 526 I C 0.463 176.572 176.117 -0.014 0.000 1.036 526 I CA -0.808 60.483 61.300 -0.016 0.000 1.336 526 I CB 0.892 38.879 38.000 -0.021 0.000 1.407 526 I HN -0.142 nan 8.210 nan 0.000 0.497 527 K N 6.093 126.486 120.400 -0.011 0.000 2.416 527 K HA 0.076 4.295 4.320 -0.168 0.000 0.283 527 K C 0.598 177.191 176.600 -0.012 0.000 1.037 527 K CA 0.028 56.311 56.287 -0.007 0.000 0.995 527 K CB 1.017 33.517 32.500 -0.001 0.000 0.938 527 K HN 0.590 nan 8.250 nan 0.000 0.475 528 V N -1.371 118.537 119.914 -0.010 0.000 3.346 528 V HA 0.044 4.063 4.120 -0.168 0.000 0.309 528 V C 0.338 176.428 176.094 -0.006 0.000 1.457 528 V CA -0.619 61.670 62.300 -0.017 0.000 1.069 528 V CB -0.196 31.615 31.823 -0.020 0.000 0.944 528 V HN 0.648 nan 8.190 nan 0.000 0.449 529 D N 1.105 121.510 120.400 0.008 0.000 2.414 529 D HA 0.125 4.665 4.640 -0.168 0.000 0.242 529 D C -1.862 174.465 176.300 0.044 0.000 1.129 529 D CA -1.285 52.730 54.000 0.026 0.000 0.885 529 D CB 1.826 42.645 40.800 0.031 0.000 1.198 529 D HN 0.095 nan 8.370 nan 0.000 0.437 530 P HA -0.205 nan 4.420 nan 0.000 0.216 530 P C 0.986 178.433 177.300 0.244 0.000 1.153 530 P CA 1.610 64.804 63.100 0.158 0.000 0.858 530 P CB 0.231 32.051 31.700 0.200 0.000 0.789 531 E N -0.996 119.306 120.200 0.170 0.000 2.023 531 E HA -0.160 4.089 4.350 -0.168 0.000 0.196 531 E C 2.045 178.733 176.600 0.147 0.000 1.003 531 E CA 1.904 58.399 56.400 0.158 0.000 0.809 531 E CB -1.741 28.013 29.700 0.090 0.000 0.755 531 E HN 0.200 nan 8.360 nan 0.000 0.449 532 T N 1.398 116.006 114.554 0.091 0.000 2.684 532 T HA -0.128 4.121 4.350 -0.168 0.000 0.267 532 T C 1.908 176.643 174.700 0.059 0.000 1.036 532 T CA 1.149 63.288 62.100 0.064 0.000 1.148 532 T CB -0.369 68.519 68.868 0.034 0.000 0.863 532 T HN 0.040 nan 8.240 nan 0.000 0.436 533 L N -0.483 120.758 121.223 0.031 0.000 2.012 533 L HA -0.083 4.156 4.340 -0.168 0.000 0.210 533 L C 2.389 179.244 176.870 -0.024 0.000 1.073 533 L CA 1.493 56.307 54.840 -0.044 0.000 0.748 533 L CB -0.633 41.345 42.059 -0.135 0.000 0.891 533 L HN 0.193 nan 8.230 nan 0.000 0.431 534 F N 0.304 120.304 119.950 0.084 0.000 2.234 534 F HA -0.183 4.247 4.527 -0.163 0.000 0.299 534 F C 2.645 178.504 175.800 0.099 0.000 1.087 534 F CA 1.262 59.334 58.000 0.121 0.000 1.340 534 F CB -0.367 38.686 39.000 0.089 0.000 1.031 534 F HN -0.032 nan 8.300 nan 0.000 0.500 535 K N 0.479 121.023 120.400 0.241 0.000 2.032 535 K HA -0.177 4.042 4.320 -0.168 0.000 0.209 535 K C 1.213 177.882 176.600 0.115 0.000 1.048 535 K CA 1.628 58.007 56.287 0.153 0.000 0.927 535 K CB -0.338 32.225 32.500 0.105 0.000 0.712 535 K HN 0.268 nan 8.250 nan 0.000 0.441 536 N N 0.135 118.883 118.700 0.080 0.000 2.254 536 N HA 0.052 4.692 4.740 -0.168 0.000 0.190 536 N C 0.057 175.577 175.510 0.017 0.000 1.107 536 N CA 0.197 53.272 53.050 0.041 0.000 0.869 536 N CB 0.440 38.934 38.487 0.012 0.000 0.983 536 N HN 0.123 nan 8.380 nan 0.000 0.487 537 A N 0.820 123.657 122.820 0.029 0.000 2.445 537 A HA 0.055 4.274 4.320 -0.168 0.000 0.242 537 A C 1.029 178.621 177.584 0.014 0.000 1.075 537 A CA -0.050 51.950 52.037 -0.062 0.000 0.777 537 A CB 0.617 19.574 19.000 -0.071 0.000 1.013 537 A HN 0.060 nan 8.150 nan 0.000 0.493 538 D N 0.092 120.414 120.400 -0.130 0.000 2.429 538 D HA 0.024 4.563 4.640 -0.168 0.000 0.242 538 D C 0.232 176.612 176.300 0.134 0.000 1.076 538 D CA 1.315 55.307 54.000 -0.013 0.000 0.955 538 D CB -0.044 40.719 40.800 -0.061 0.000 1.076 538 D HN 0.513 nan 8.370 nan 0.000 0.448 539 F N -1.160 118.806 119.950 0.025 0.000 2.656 539 F HA -0.266 4.163 4.527 -0.163 0.000 0.381 539 F C 1.601 177.428 175.800 0.046 0.000 0.603 539 F CA 1.216 59.241 58.000 0.042 0.000 1.335 539 F CB -2.179 36.854 39.000 0.055 0.000 1.836 539 F HN 0.175 nan 8.300 nan 0.000 0.290 540 T N -3.338 111.315 114.554 0.164 0.000 3.107 540 T HA 0.151 4.400 4.350 -0.168 0.000 0.249 540 T C 0.851 175.602 174.700 0.084 0.000 1.096 540 T CA 0.527 62.697 62.100 0.116 0.000 1.012 540 T CB 0.000 68.914 68.868 0.075 0.000 0.977 540 T HN 0.347 nan 8.240 nan 0.000 0.527 541 K N 1.207 121.646 120.400 0.066 0.000 3.010 541 K HA 0.349 4.568 4.320 -0.168 0.000 0.211 541 K C -1.048 175.580 176.600 0.047 0.000 1.146 541 K CA -0.650 55.661 56.287 0.040 0.000 1.070 541 K CB 0.432 32.939 32.500 0.012 0.000 0.908 541 K HN 0.144 nan 8.250 nan 0.000 0.463 542 L N 2.211 123.473 121.223 0.065 0.000 2.360 542 L HA 0.079 4.318 4.340 -0.168 0.000 0.276 542 L C 0.847 177.730 176.870 0.023 0.000 1.121 542 L CA 0.307 55.179 54.840 0.053 0.000 0.845 542 L CB 0.805 42.887 42.059 0.040 0.000 1.143 542 L HN 0.303 nan 8.230 nan 0.000 0.452 543 S N 2.204 117.950 115.700 0.076 0.000 2.624 543 S HA 0.230 4.599 4.470 -0.168 0.000 0.263 543 S C 1.008 175.632 174.600 0.039 0.000 1.287 543 S CA -0.553 57.704 58.200 0.096 0.000 0.990 543 S CB 0.649 64.001 63.200 0.253 0.000 0.950 543 S HN 0.648 nan 8.310 nan 0.000 0.561 544 E N 0.483 120.711 120.200 0.046 0.000 2.070 544 E HA -0.182 4.067 4.350 -0.168 0.000 0.197 544 E C 2.275 178.885 176.600 0.016 0.000 1.004 544 E CA 1.004 57.411 56.400 0.013 0.000 0.805 544 E CB -0.109 29.615 29.700 0.041 0.000 0.744 544 E HN 0.439 nan 8.360 nan 0.000 0.451 545 R N 0.931 121.474 120.500 0.072 0.000 2.096 545 R HA -0.165 4.074 4.340 -0.168 0.000 0.240 545 R C 2.070 178.352 176.300 -0.030 0.000 1.139 545 R CA 1.414 57.538 56.100 0.040 0.000 0.952 545 R CB -0.553 29.778 30.300 0.052 0.000 0.854 545 R HN 0.375 nan 8.270 nan 0.000 0.436 546 E N -0.212 119.969 120.200 -0.031 0.000 2.153 546 E HA -0.158 4.091 4.350 -0.168 0.000 0.194 546 E C 2.192 178.766 176.600 -0.042 0.000 0.988 546 E CA 0.946 57.304 56.400 -0.070 0.000 0.811 546 E CB -0.088 29.625 29.700 0.023 0.000 0.746 546 E HN 0.236 nan 8.360 nan 0.000 0.466 547 R N 0.891 121.327 120.500 -0.106 0.000 2.090 547 R HA -0.074 4.165 4.340 -0.168 0.000 0.228 547 R C 2.094 178.421 176.300 0.045 0.000 1.110 547 R CA 1.087 57.050 56.100 -0.229 0.000 0.973 547 R CB 0.012 29.908 30.300 -0.673 0.000 0.869 547 R HN 0.176 nan 8.270 nan 0.000 0.440 548 E N 0.411 120.629 120.200 0.031 0.000 2.110 548 E HA -0.180 4.069 4.350 -0.168 0.000 0.193 548 E C 1.895 178.554 176.600 0.099 0.000 0.988 548 E CA 0.911 57.362 56.400 0.086 0.000 0.804 548 E CB -0.043 29.688 29.700 0.052 0.000 0.745 548 E HN 0.295 nan 8.360 nan 0.000 0.458 549 L N 0.648 121.895 121.223 0.041 0.000 2.027 549 L HA -0.159 4.080 4.340 -0.168 0.000 0.206 549 L C 2.734 179.662 176.870 0.097 0.000 1.074 549 L CA 1.006 55.854 54.840 0.014 0.000 0.745 549 L CB -0.524 41.464 42.059 -0.118 0.000 0.898 549 L HN 0.171 nan 8.230 nan 0.000 0.433 550 V N -2.188 117.827 119.914 0.169 0.000 2.427 550 V HA -0.215 3.804 4.120 -0.168 0.000 0.248 550 V C 2.344 178.656 176.094 0.362 0.000 1.051 550 V CA 1.265 63.712 62.300 0.246 0.000 1.048 550 V CB -0.492 31.544 31.823 0.354 0.000 0.666 550 V HN 0.228 nan 8.190 nan 0.000 0.456 551 I N -0.179 120.653 120.570 0.436 0.000 2.226 551 I HA -0.179 3.890 4.170 -0.168 0.000 0.245 551 I C 2.554 178.892 176.117 0.369 0.000 1.100 551 I CA 2.587 64.154 61.300 0.445 0.000 1.374 551 I CB -0.986 37.238 38.000 0.374 0.000 1.057 551 I HN 0.444 nan 8.210 nan 0.000 0.413 552 M N 0.784 120.560 119.600 0.294 0.000 2.117 552 M HA -0.179 4.200 4.480 -0.168 0.000 0.262 552 M C 2.172 178.739 176.300 0.445 0.000 1.065 552 M CA 1.825 57.308 55.300 0.305 0.000 1.114 552 M CB -0.557 32.111 32.600 0.114 0.000 1.361 552 M HN 0.092 nan 8.290 nan 0.000 0.408 553 L N -0.682 120.743 121.223 0.336 0.000 2.079 553 L HA -0.208 4.031 4.340 -0.168 0.000 0.210 553 L C 2.459 179.611 176.870 0.470 0.000 1.081 553 L CA 1.595 56.660 54.840 0.375 0.000 0.752 553 L CB -1.138 41.019 42.059 0.163 0.000 0.896 553 L HN 0.534 nan 8.230 nan 0.000 0.433 554 S N -0.657 115.274 115.700 0.385 0.000 2.474 554 S HA -0.137 4.232 4.470 -0.168 0.000 0.235 554 S C 1.757 176.572 174.600 0.358 0.000 0.997 554 S CA 0.669 59.094 58.200 0.375 0.000 0.949 554 S CB -0.203 63.220 63.200 0.373 0.000 0.766 554 S HN 0.415 nan 8.310 nan 0.000 0.517 555 K N -0.307 120.328 120.400 0.391 0.000 2.361 555 K HA 0.185 4.404 4.320 -0.168 0.000 0.196 555 K C 1.407 178.080 176.600 0.121 0.000 1.039 555 K CA 0.263 56.722 56.287 0.287 0.000 1.001 555 K CB -0.258 32.471 32.500 0.382 0.000 0.795 555 K HN 0.344 nan 8.250 nan 0.000 0.495 556 F N 3.815 123.725 119.950 -0.066 0.000 2.063 556 F HA -0.185 4.244 4.527 -0.165 0.000 0.298 556 F C -1.094 174.512 175.800 -0.324 0.000 1.109 556 F CA 1.160 58.885 58.000 -0.458 0.000 1.212 556 F CB -0.986 37.929 39.000 -0.140 0.000 0.973 556 F HN -0.012 nan 8.300 nan 0.000 0.480 557 P HA -0.185 nan 4.420 nan 0.000 0.216 557 P C 1.370 178.458 177.300 -0.354 0.000 1.150 557 P CA 1.581 64.375 63.100 -0.510 0.000 0.837 557 P CB -0.222 31.212 31.700 -0.444 0.000 0.786 558 R N -0.569 119.802 120.500 -0.214 0.000 2.148 558 R HA 0.040 4.279 4.340 -0.168 0.000 0.223 558 R C 2.336 178.534 176.300 -0.170 0.000 1.088 558 R CA 0.568 56.580 56.100 -0.146 0.000 0.985 558 R CB -1.359 28.904 30.300 -0.062 0.000 0.880 558 R HN 0.283 nan 8.270 nan 0.000 0.451 559 I N 0.348 120.779 120.570 -0.232 0.000 2.315 559 I HA -0.174 3.895 4.170 -0.168 0.000 0.248 559 I C 2.261 178.218 176.117 -0.266 0.000 1.117 559 I CA 0.971 62.142 61.300 -0.215 0.000 1.404 559 I CB -0.786 37.057 38.000 -0.261 0.000 1.071 559 I HN -0.131 nan 8.210 nan 0.000 0.419 560 V N 0.952 120.605 119.914 -0.435 0.000 2.307 560 V HA -0.231 3.788 4.120 -0.168 0.000 0.245 560 V C 2.460 178.447 176.094 -0.178 0.000 1.045 560 V CA 1.571 63.668 62.300 -0.339 0.000 1.024 560 V CB -0.637 30.922 31.823 -0.441 0.000 0.651 560 V HN 0.413 nan 8.190 nan 0.000 0.449 561 E N -0.184 119.911 120.200 -0.175 0.000 2.085 561 E HA -0.319 3.930 4.350 -0.168 0.000 0.194 561 E C 2.258 178.813 176.600 -0.076 0.000 0.994 561 E CA 1.613 57.954 56.400 -0.099 0.000 0.801 561 E CB -0.156 29.483 29.700 -0.101 0.000 0.743 561 E HN 0.665 nan 8.360 nan 0.000 0.453 562 Q N 0.475 120.219 119.800 -0.094 0.000 2.084 562 Q HA -0.149 4.090 4.340 -0.168 0.000 0.202 562 Q C 2.143 178.093 176.000 -0.084 0.000 0.978 562 Q CA 1.367 57.123 55.803 -0.079 0.000 0.844 562 Q CB -0.089 28.597 28.738 -0.086 0.000 0.898 562 Q HN 0.221 nan 8.270 nan 0.000 0.426 563 A N 0.182 122.942 122.820 -0.100 0.000 1.933 563 A HA -0.090 4.129 4.320 -0.168 0.000 0.218 563 A C 2.172 179.706 177.584 -0.082 0.000 1.175 563 A CA 1.579 53.558 52.037 -0.097 0.000 0.628 563 A CB -1.014 17.933 19.000 -0.088 0.000 0.814 563 A HN 0.589 nan 8.150 nan 0.000 0.444 564 G N 0.541 109.298 108.800 -0.073 0.000 2.394 564 G HA2 -0.186 3.673 3.960 -0.168 0.000 0.214 564 G HA3 -0.186 3.673 3.960 -0.168 0.000 0.214 564 G C 1.639 176.469 174.900 -0.116 0.000 1.176 564 G CA 1.023 46.074 45.100 -0.083 0.000 0.786 564 G HN 0.724 nan 8.290 nan 0.000 0.533 565 K N 0.046 120.407 120.400 -0.066 0.000 2.103 565 K HA 0.023 4.242 4.320 -0.168 0.000 0.204 565 K C 1.110 177.686 176.600 -0.039 0.000 1.052 565 K CA 1.499 57.758 56.287 -0.048 0.000 0.945 565 K CB -0.057 32.444 32.500 0.002 0.000 0.722 565 K HN 0.036 nan 8.250 nan 0.000 0.443 566 D N 0.900 121.279 120.400 -0.034 0.000 2.339 566 D HA 0.061 4.600 4.640 -0.168 0.000 0.217 566 D C -0.183 176.113 176.300 -0.008 0.000 1.050 566 D CA 0.164 54.164 54.000 -0.000 0.000 0.856 566 D CB 0.540 41.335 40.800 -0.008 0.000 0.922 566 D HN 0.015 nan 8.370 nan 0.000 0.518 567 V N 0.795 120.671 119.914 -0.064 0.000 5.949 567 V HA -0.293 3.726 4.120 -0.168 0.000 0.287 567 V C 0.060 176.154 176.094 -0.001 0.000 0.603 567 V CA 0.914 63.178 62.300 -0.060 0.000 0.608 567 V CB -1.846 29.946 31.823 -0.052 0.000 0.259 567 V HN 0.305 nan 8.190 nan 0.000 0.742 568 K N 0.648 121.030 120.400 -0.029 0.000 2.752 568 K HA 0.344 4.564 4.320 -0.168 0.000 0.199 568 K C -1.908 174.640 176.600 -0.086 0.000 1.069 568 K CA -1.645 54.629 56.287 -0.021 0.000 1.033 568 K CB 1.916 34.344 32.500 -0.119 0.000 1.229 568 K HN 0.164 nan 8.250 nan 0.000 0.572 569 P HA -0.242 nan 4.420 nan 0.000 0.217 569 P C 1.055 178.374 177.300 0.031 0.000 1.148 569 P CA 1.209 64.314 63.100 0.009 0.000 0.828 569 P CB -0.005 31.709 31.700 0.022 0.000 0.783 570 H N -0.630 118.454 119.070 0.023 0.000 2.518 570 H HA -0.032 4.423 4.556 -0.168 0.000 0.289 570 H C 1.613 177.008 175.328 0.111 0.000 1.051 570 H CA 0.782 56.851 56.048 0.036 0.000 1.280 570 H CB -1.214 28.557 29.762 0.015 0.000 1.380 570 H HN 0.179 nan 8.280 nan 0.000 0.566 571 L N 0.425 121.438 121.223 -0.349 0.000 2.131 571 L HA -0.143 4.097 4.340 -0.168 0.000 0.210 571 L C 2.495 179.496 176.870 0.219 0.000 1.092 571 L CA 0.454 55.219 54.840 -0.125 0.000 0.759 571 L CB -0.259 41.676 42.059 -0.207 0.000 0.903 571 L HN 0.215 nan 8.230 nan 0.000 0.435 572 I N 0.261 120.937 120.570 0.176 0.000 2.286 572 I HA -0.186 3.883 4.170 -0.168 0.000 0.245 572 I C 2.833 179.191 176.117 0.401 0.000 1.104 572 I CA 1.459 62.941 61.300 0.303 0.000 1.397 572 I CB -1.471 36.653 38.000 0.207 0.000 1.072 572 I HN 0.150 nan 8.210 nan 0.000 0.417 573 A N -0.041 122.965 122.820 0.309 0.000 1.930 573 A HA -0.249 3.970 4.320 -0.168 0.000 0.217 573 A C 2.249 180.077 177.584 0.406 0.000 1.175 573 A CA 1.369 53.611 52.037 0.342 0.000 0.627 573 A CB -1.138 17.846 19.000 -0.026 0.000 0.815 573 A HN 0.597 nan 8.150 nan 0.000 0.443 574 W N -0.349 121.072 121.300 0.202 0.000 2.379 574 W HA -0.173 4.390 4.660 -0.163 0.000 0.307 574 W C 1.819 178.469 176.519 0.219 0.000 1.200 574 W CA 1.847 59.304 57.345 0.187 0.000 1.297 574 W CB -0.483 29.072 29.460 0.158 0.000 1.140 574 W HN 0.332 nan 8.180 nan 0.000 0.507 575 F N 1.742 121.945 119.950 0.423 0.000 2.069 575 F HA -0.215 4.213 4.527 -0.165 0.000 0.298 575 F C 2.336 178.148 175.800 0.020 0.000 1.113 575 F CA 3.138 61.254 58.000 0.195 0.000 1.214 575 F CB -1.141 38.115 39.000 0.427 0.000 0.978 575 F HN -0.043 nan 8.300 nan 0.000 0.474 576 A N 0.067 122.996 122.820 0.181 0.000 1.917 576 A HA -0.306 3.913 4.320 -0.168 0.000 0.219 576 A C 2.008 179.544 177.584 -0.080 0.000 1.182 576 A CA 2.173 54.233 52.037 0.038 0.000 0.633 576 A CB -1.362 17.769 19.000 0.218 0.000 0.819 576 A HN 0.632 nan 8.150 nan 0.000 0.448 577 N N -0.392 118.294 118.700 -0.023 0.000 2.106 577 N HA -0.160 4.479 4.740 -0.168 0.000 0.188 577 N C 1.664 177.083 175.510 -0.151 0.000 1.029 577 N CA 1.694 54.733 53.050 -0.018 0.000 0.848 577 N CB -0.203 38.290 38.487 0.010 0.000 1.007 577 N HN 0.433 nan 8.380 nan 0.000 0.423 578 E N 0.134 120.077 120.200 -0.428 0.000 2.085 578 E HA -0.183 4.066 4.350 -0.168 0.000 0.194 578 E C 1.950 178.341 176.600 -0.347 0.000 0.994 578 E CA 0.736 56.843 56.400 -0.488 0.000 0.801 578 E CB -0.486 28.683 29.700 -0.884 0.000 0.743 578 E HN 0.420 nan 8.360 nan 0.000 0.453 579 L N 0.773 121.719 121.223 -0.462 0.000 2.109 579 L HA 0.009 4.248 4.340 -0.168 0.000 0.207 579 L C 2.204 178.988 176.870 -0.143 0.000 1.086 579 L CA 1.831 56.454 54.840 -0.362 0.000 0.760 579 L CB -0.570 41.151 42.059 -0.564 0.000 0.910 579 L HN 0.019 nan 8.230 nan 0.000 0.437 580 A N -1.493 121.266 122.820 -0.103 0.000 1.930 580 A HA -0.190 4.030 4.320 -0.168 0.000 0.217 580 A C 2.511 180.129 177.584 0.056 0.000 1.175 580 A CA 1.727 53.750 52.037 -0.024 0.000 0.627 580 A CB -1.018 17.957 19.000 -0.042 0.000 0.815 580 A HN 0.538 nan 8.150 nan 0.000 0.443 581 S N -0.806 114.983 115.700 0.148 0.000 2.355 581 S HA -0.117 4.252 4.470 -0.168 0.000 0.222 581 S C 1.898 176.561 174.600 0.105 0.000 1.031 581 S CA 1.459 59.786 58.200 0.212 0.000 0.993 581 S CB -0.390 62.891 63.200 0.135 0.000 0.859 581 S HN 0.298 nan 8.310 nan 0.000 0.453 582 L N 0.733 121.983 121.223 0.045 0.000 2.042 582 L HA 0.079 4.318 4.340 -0.168 0.000 0.210 582 L C 2.059 178.978 176.870 0.081 0.000 1.076 582 L CA 1.759 56.621 54.840 0.038 0.000 0.749 582 L CB -1.249 40.803 42.059 -0.012 0.000 0.893 582 L HN 0.534 nan 8.230 nan 0.000 0.432 583 F N -0.122 119.810 119.950 -0.030 0.000 2.206 583 F HA -0.156 4.284 4.527 -0.145 0.000 0.298 583 F C 2.210 178.098 175.800 0.147 0.000 1.090 583 F CA 1.531 59.544 58.000 0.023 0.000 1.323 583 F CB -0.203 38.760 39.000 -0.062 0.000 1.028 583 F HN 0.200 nan 8.300 nan 0.000 0.492 584 N N 0.075 118.776 118.700 0.001 0.000 2.166 584 N HA -0.174 4.465 4.740 -0.168 0.000 0.186 584 N C 1.629 177.132 175.510 -0.011 0.000 1.019 584 N CA 1.159 54.168 53.050 -0.069 0.000 0.856 584 N CB -0.057 38.404 38.487 -0.042 0.000 0.993 584 N HN 0.295 nan 8.380 nan 0.000 0.426 585 K N 0.355 120.778 120.400 0.038 0.000 2.025 585 K HA -0.137 4.082 4.320 -0.168 0.000 0.207 585 K C 1.800 178.437 176.600 0.063 0.000 1.049 585 K CA 1.041 57.365 56.287 0.062 0.000 0.933 585 K CB -0.264 32.282 32.500 0.077 0.000 0.714 585 K HN 0.159 nan 8.250 nan 0.000 0.438 586 F N 0.742 120.593 119.950 -0.164 0.000 2.134 586 F HA -0.275 4.182 4.527 -0.117 0.000 0.299 586 F C 2.173 177.846 175.800 -0.210 0.000 1.097 586 F CA 1.272 59.106 58.000 -0.276 0.000 1.264 586 F CB -0.451 38.286 39.000 -0.438 0.000 1.001 586 F HN 0.028 nan 8.300 nan 0.000 0.479 587 Y N 0.310 120.322 120.300 -0.480 0.000 2.151 587 Y HA -0.345 4.152 4.550 -0.087 0.000 0.284 587 Y C 2.517 178.215 175.900 -0.337 0.000 1.166 587 Y CA 2.316 60.094 58.100 -0.536 0.000 1.163 587 Y CB -0.477 37.680 38.460 -0.505 0.000 0.974 587 Y HN 0.276 nan 8.280 nan 0.000 0.511 588 M N 0.641 120.225 119.600 -0.027 0.000 2.080 588 M HA -0.190 4.189 4.480 -0.168 0.000 0.260 588 M C 1.026 177.242 176.300 -0.140 0.000 1.068 588 M CA 2.448 57.728 55.300 -0.034 0.000 1.109 588 M CB -0.367 32.246 32.600 0.022 0.000 1.342 588 M HN 0.425 nan 8.290 nan 0.000 0.405 589 D N -2.564 117.750 120.400 -0.145 0.000 2.462 589 D HA 0.077 4.617 4.640 -0.168 0.000 0.221 589 D C -0.458 175.576 176.300 -0.443 0.000 1.173 589 D CA -0.042 53.816 54.000 -0.236 0.000 0.831 589 D CB -0.792 39.888 40.800 -0.199 0.000 1.001 589 D HN 0.461 nan 8.370 nan 0.000 0.499 590 H N 1.203 119.937 119.070 -0.560 0.000 2.791 590 H HA 0.310 4.759 4.556 -0.179 0.000 0.272 590 H C -2.516 172.443 175.328 -0.615 0.000 1.188 590 H CA -1.589 54.066 56.048 -0.656 0.000 1.436 590 H CB 1.380 30.442 29.762 -1.166 0.000 1.467 590 H HN -0.035 nan 8.280 nan 0.000 0.500 591 P HA -0.073 nan 4.420 nan 0.000 0.264 591 P C 0.810 177.993 177.300 -0.196 0.000 1.193 591 P CA 0.150 63.095 63.100 -0.259 0.000 0.763 591 P CB 1.524 33.108 31.700 -0.192 0.000 0.810 592 V N 4.135 123.943 119.914 -0.176 0.000 2.602 592 V HA -0.063 3.957 4.120 -0.168 0.000 0.235 592 V C 2.171 178.222 176.094 -0.073 0.000 1.087 592 V CA 0.926 63.178 62.300 -0.078 0.000 1.117 592 V CB -1.027 30.787 31.823 -0.016 0.000 0.820 592 V HN 0.481 nan 8.190 nan 0.000 0.490 593 L N 0.052 121.228 121.223 -0.080 0.000 2.131 593 L HA -0.081 4.158 4.340 -0.168 0.000 0.210 593 L C 1.946 178.775 176.870 -0.069 0.000 1.092 593 L CA 1.186 55.987 54.840 -0.065 0.000 0.759 593 L CB -0.454 41.569 42.059 -0.060 0.000 0.903 593 L HN 0.281 nan 8.230 nan 0.000 0.435 594 K N 0.285 120.634 120.400 -0.086 0.000 2.410 594 K HA 0.300 4.519 4.320 -0.168 0.000 0.200 594 K C 0.475 177.026 176.600 -0.082 0.000 1.023 594 K CA -0.009 56.230 56.287 -0.080 0.000 1.149 594 K CB 0.118 32.566 32.500 -0.087 0.000 0.859 594 K HN 0.102 nan 8.250 nan 0.000 0.514 595 A N 2.091 124.861 122.820 -0.083 0.000 2.332 595 A HA 0.170 4.389 4.320 -0.168 0.000 0.258 595 A C 0.342 177.885 177.584 -0.068 0.000 1.087 595 A CA -0.479 51.510 52.037 -0.080 0.000 0.802 595 A CB 0.122 19.076 19.000 -0.077 0.000 1.042 595 A HN 0.395 nan 8.150 nan 0.000 0.489 596 E N 1.391 121.553 120.200 -0.064 0.000 2.418 596 E HA 0.128 4.378 4.350 -0.168 0.000 0.261 596 E C -0.622 175.944 176.600 -0.056 0.000 1.070 596 E CA -0.239 56.128 56.400 -0.055 0.000 0.931 596 E CB 0.332 30.002 29.700 -0.049 0.000 0.954 596 E HN 0.591 nan 8.360 nan 0.000 0.439 597 E N 0.840 121.012 120.200 -0.047 0.000 2.442 597 E HA 0.111 4.360 4.350 -0.168 0.000 0.262 597 E C 0.778 177.346 176.600 -0.054 0.000 1.004 597 E CA 0.955 57.327 56.400 -0.047 0.000 0.928 597 E CB 0.504 30.184 29.700 -0.033 0.000 0.937 597 E HN 0.852 nan 8.360 nan 0.000 0.446 598 G N 1.372 110.132 108.800 -0.066 0.000 3.586 598 G HA2 -0.354 3.505 3.960 -0.168 0.000 0.212 598 G HA3 -0.354 3.505 3.960 -0.168 0.000 0.212 598 G C 1.056 175.871 174.900 -0.142 0.000 1.411 598 G CA 0.104 45.156 45.100 -0.080 0.000 0.898 598 G HN 0.422 nan 8.290 nan 0.000 0.575 599 V N 2.482 122.322 119.914 -0.123 0.000 2.515 599 V HA -0.042 3.977 4.120 -0.168 0.000 0.250 599 V C 2.747 178.750 176.094 -0.152 0.000 1.058 599 V CA 2.758 64.969 62.300 -0.148 0.000 1.064 599 V CB -0.426 31.344 31.823 -0.088 0.000 0.675 599 V HN 0.586 nan 8.190 nan 0.000 0.461 600 R N 1.006 121.438 120.500 -0.114 0.000 2.083 600 R HA -0.198 4.041 4.340 -0.168 0.000 0.237 600 R C 2.296 178.523 176.300 -0.121 0.000 1.137 600 R CA 2.063 58.105 56.100 -0.096 0.000 0.951 600 R CB -0.270 29.985 30.300 -0.075 0.000 0.851 600 R HN 0.669 nan 8.270 nan 0.000 0.434 601 E N 0.320 120.431 120.200 -0.148 0.000 2.150 601 E HA -0.133 4.116 4.350 -0.168 0.000 0.193 601 E C 1.818 178.251 176.600 -0.279 0.000 0.985 601 E CA 1.147 57.445 56.400 -0.169 0.000 0.814 601 E CB -0.318 29.301 29.700 -0.134 0.000 0.752 601 E HN 0.498 nan 8.360 nan 0.000 0.466 602 A N 1.774 124.325 122.820 -0.448 0.000 1.968 602 A HA -0.079 4.140 4.320 -0.168 0.000 0.217 602 A C 2.256 179.580 177.584 -0.434 0.000 1.169 602 A CA 1.029 52.527 52.037 -0.899 0.000 0.638 602 A CB -0.356 17.811 19.000 -1.389 0.000 0.812 602 A HN 0.098 nan 8.150 nan 0.000 0.446 603 R N -0.779 119.596 120.500 -0.209 0.000 2.119 603 R HA 0.151 4.390 4.340 -0.168 0.000 0.222 603 R C 1.881 178.188 176.300 0.012 0.000 1.088 603 R CA 0.800 56.895 56.100 -0.009 0.000 0.984 603 R CB -0.322 30.041 30.300 0.104 0.000 0.884 603 R HN 0.467 nan 8.270 nan 0.000 0.447 604 L N 0.225 121.420 121.223 -0.048 0.000 2.056 604 L HA -0.179 4.060 4.340 -0.168 0.000 0.207 604 L C 2.068 178.901 176.870 -0.062 0.000 1.078 604 L CA 0.695 55.511 54.840 -0.039 0.000 0.749 604 L CB -0.286 41.736 42.059 -0.062 0.000 0.901 604 L HN 0.147 nan 8.230 nan 0.000 0.433 605 L N -0.570 120.590 121.223 -0.105 0.000 2.046 605 L HA -0.207 4.032 4.340 -0.168 0.000 0.208 605 L C 2.329 179.173 176.870 -0.043 0.000 1.077 605 L CA 1.578 56.350 54.840 -0.114 0.000 0.747 605 L CB -0.847 41.105 42.059 -0.179 0.000 0.896 605 L HN 0.170 nan 8.230 nan 0.000 0.432 606 L N -1.413 119.808 121.223 -0.004 0.000 2.056 606 L HA -0.132 4.107 4.340 -0.168 0.000 0.207 606 L C 2.391 179.211 176.870 -0.084 0.000 1.078 606 L CA 1.433 56.258 54.840 -0.025 0.000 0.749 606 L CB -0.519 41.509 42.059 -0.051 0.000 0.901 606 L HN 0.025 nan 8.230 nan 0.000 0.433 607 V N -0.432 119.458 119.914 -0.040 0.000 2.407 607 V HA -0.330 3.689 4.120 -0.168 0.000 0.248 607 V C 2.534 178.545 176.094 -0.138 0.000 1.055 607 V CA 2.232 64.507 62.300 -0.041 0.000 1.049 607 V CB -0.464 31.410 31.823 0.086 0.000 0.662 607 V HN 0.457 nan 8.190 nan 0.000 0.455 608 M N -0.475 119.065 119.600 -0.100 0.000 2.132 608 M HA -0.121 4.259 4.480 -0.168 0.000 0.263 608 M C 2.362 178.591 176.300 -0.118 0.000 1.065 608 M CA 2.016 57.253 55.300 -0.105 0.000 1.122 608 M CB -0.534 32.022 32.600 -0.073 0.000 1.365 608 M HN 0.390 nan 8.290 nan 0.000 0.411 609 A N -0.102 122.648 122.820 -0.117 0.000 1.877 609 A HA -0.110 4.110 4.320 -0.168 0.000 0.216 609 A C 2.217 179.707 177.584 -0.156 0.000 1.186 609 A CA 1.698 53.652 52.037 -0.139 0.000 0.620 609 A CB -1.025 17.900 19.000 -0.124 0.000 0.822 609 A HN 0.290 nan 8.150 nan 0.000 0.443 610 V N 0.248 120.052 119.914 -0.184 0.000 2.343 610 V HA -0.255 3.764 4.120 -0.168 0.000 0.247 610 V C 2.555 178.500 176.094 -0.249 0.000 1.051 610 V CA 2.225 64.385 62.300 -0.233 0.000 1.036 610 V CB -0.714 30.898 31.823 -0.351 0.000 0.654 610 V HN 0.751 nan 8.190 nan 0.000 0.451 611 E N 0.039 120.076 120.200 -0.271 0.000 2.077 611 E HA -0.318 3.931 4.350 -0.168 0.000 0.193 611 E C 2.247 178.831 176.600 -0.026 0.000 0.989 611 E CA 1.724 57.999 56.400 -0.207 0.000 0.800 611 E CB 0.026 29.551 29.700 -0.291 0.000 0.746 611 E HN 0.621 nan 8.360 nan 0.000 0.452 612 Q N 0.371 120.136 119.800 -0.058 0.000 2.079 612 Q HA -0.102 4.137 4.340 -0.168 0.000 0.200 612 Q C 2.076 178.069 176.000 -0.012 0.000 0.974 612 Q CA 1.707 57.505 55.803 -0.009 0.000 0.840 612 Q CB -0.189 28.532 28.738 -0.029 0.000 0.898 612 Q HN 0.183 nan 8.270 nan 0.000 0.430 613 V N 0.404 120.276 119.914 -0.070 0.000 2.427 613 V HA -0.206 3.814 4.120 -0.168 0.000 0.248 613 V C 2.287 178.257 176.094 -0.206 0.000 1.051 613 V CA 1.467 63.675 62.300 -0.154 0.000 1.048 613 V CB -0.504 31.255 31.823 -0.106 0.000 0.666 613 V HN 0.383 nan 8.190 nan 0.000 0.456 614 L N -0.111 121.046 121.223 -0.110 0.000 2.083 614 L HA -0.212 4.027 4.340 -0.168 0.000 0.209 614 L C 2.601 179.427 176.870 -0.073 0.000 1.083 614 L CA 1.871 56.663 54.840 -0.080 0.000 0.752 614 L CB -0.544 41.482 42.059 -0.056 0.000 0.899 614 L HN 0.333 nan 8.230 nan 0.000 0.433 615 K N 0.196 120.569 120.400 -0.046 0.000 2.026 615 K HA -0.191 4.028 4.320 -0.168 0.000 0.208 615 K C 1.877 178.468 176.600 -0.015 0.000 1.048 615 K CA 1.698 57.925 56.287 -0.100 0.000 0.929 615 K CB 0.051 32.537 32.500 -0.023 0.000 0.713 615 K HN 0.253 nan 8.250 nan 0.000 0.439 616 N N 0.832 119.534 118.700 0.003 0.000 2.106 616 N HA -0.128 4.511 4.740 -0.168 0.000 0.188 616 N C 1.658 177.234 175.510 0.109 0.000 1.029 616 N CA 1.476 54.565 53.050 0.065 0.000 0.848 616 N CB -0.534 38.062 38.487 0.183 0.000 1.007 616 N HN 0.304 nan 8.380 nan 0.000 0.423 617 A N 1.036 123.866 122.820 0.017 0.000 1.902 617 A HA -0.067 4.152 4.320 -0.168 0.000 0.217 617 A C 2.327 179.999 177.584 0.147 0.000 1.181 617 A CA 1.021 53.168 52.037 0.183 0.000 0.623 617 A CB -0.805 18.302 19.000 0.177 0.000 0.818 617 A HN 0.227 nan 8.150 nan 0.000 0.443 618 L N -2.230 119.032 121.223 0.064 0.000 2.056 618 L HA -0.188 4.051 4.340 -0.168 0.000 0.207 618 L C 2.582 179.464 176.870 0.020 0.000 1.078 618 L CA 1.760 56.620 54.840 0.032 0.000 0.749 618 L CB -0.649 41.379 42.059 -0.050 0.000 0.901 618 L HN 0.605 nan 8.230 nan 0.000 0.433 619 Y N 0.819 121.084 120.300 -0.059 0.000 2.128 619 Y HA -0.282 4.166 4.550 -0.169 0.000 0.284 619 Y C 2.360 178.213 175.900 -0.078 0.000 1.154 619 Y CA 1.594 59.649 58.100 -0.075 0.000 1.149 619 Y CB -0.249 38.144 38.460 -0.111 0.000 0.976 619 Y HN 0.001 nan 8.280 nan 0.000 0.505 620 L N -0.335 120.858 121.223 -0.050 0.000 2.127 620 L HA -0.274 3.965 4.340 -0.168 0.000 0.211 620 L C 2.180 178.973 176.870 -0.129 0.000 1.089 620 L CA 1.568 56.343 54.840 -0.107 0.000 0.757 620 L CB -0.461 41.600 42.059 0.003 0.000 0.899 620 L HN 0.373 nan 8.230 nan 0.000 0.434 621 M N -0.855 118.707 119.600 -0.063 0.000 2.561 621 M HA 0.145 4.524 4.480 -0.168 0.000 0.238 621 M C 1.201 177.446 176.300 -0.091 0.000 1.131 621 M CA 0.595 55.878 55.300 -0.028 0.000 1.046 621 M CB 0.212 32.867 32.600 0.091 0.000 1.532 621 M HN 0.375 nan 8.290 nan 0.000 0.497 622 G N 2.217 110.884 108.800 -0.222 0.000 2.176 622 G HA2 -0.245 3.614 3.960 -0.168 0.000 0.252 622 G HA3 -0.245 3.614 3.960 -0.168 0.000 0.252 622 G C -0.087 174.739 174.900 -0.122 0.000 1.024 622 G CA -0.034 44.921 45.100 -0.241 0.000 0.755 622 G HN 0.499 nan 8.290 nan 0.000 0.507 623 I N -0.097 120.424 120.570 -0.083 0.000 2.493 623 I HA 0.408 4.477 4.170 -0.168 0.000 0.298 623 I C 0.582 176.673 176.117 -0.044 0.000 0.998 623 I CA -0.920 60.360 61.300 -0.035 0.000 1.137 623 I CB 1.603 39.605 38.000 0.003 0.000 1.310 623 I HN 0.075 nan 8.210 nan 0.000 0.445 624 E N 3.074 123.251 120.200 -0.038 0.000 2.349 624 E HA 0.513 4.762 4.350 -0.168 0.000 0.262 624 E C -0.493 176.047 176.600 -0.101 0.000 1.088 624 E CA -0.577 55.797 56.400 -0.044 0.000 0.899 624 E CB 1.338 31.026 29.700 -0.020 0.000 1.044 624 E HN 0.672 nan 8.360 nan 0.000 0.420 625 A N 3.920 126.642 122.820 -0.163 0.000 2.644 625 A HA 0.379 4.598 4.320 -0.168 0.000 0.343 625 A C -2.426 175.062 177.584 -0.160 0.000 1.324 625 A CA -1.606 50.221 52.037 -0.351 0.000 0.846 625 A CB 0.128 18.614 19.000 -0.856 0.000 1.128 625 A HN 0.305 nan 8.150 nan 0.000 0.484 626 P HA 0.041 nan 4.420 nan 0.000 0.264 626 P C 0.520 177.912 177.300 0.154 0.000 1.193 626 P CA 0.321 63.453 63.100 0.054 0.000 0.763 626 P CB 0.617 32.338 31.700 0.035 0.000 0.810 627 E N 2.077 122.350 120.200 0.123 0.000 2.427 627 E HA -0.056 4.194 4.350 -0.168 0.000 0.196 627 E C 0.724 177.333 176.600 0.015 0.000 1.028 627 E CA 0.557 57.008 56.400 0.086 0.000 0.864 627 E CB 0.270 30.004 29.700 0.056 0.000 0.813 627 E HN 0.343 nan 8.360 nan 0.000 0.514 628 R N 0.313 120.831 120.500 0.028 0.000 2.535 628 R HA 0.384 4.623 4.340 -0.168 0.000 0.274 628 R C -1.326 174.993 176.300 0.033 0.000 1.090 628 R CA -0.235 55.874 56.100 0.015 0.000 0.930 628 R CB 1.340 31.648 30.300 0.013 0.000 1.223 628 R HN -0.117 nan 8.270 nan 0.000 0.441 629 M N 0.000 119.628 119.600 0.046 0.000 2.572 629 M HA 0.000 4.379 4.480 -0.168 0.000 0.227 629 M CA 0.000 55.343 55.300 0.071 0.000 0.988 629 M CB 0.000 32.673 32.600 0.122 0.000 1.302 629 M HN 0.000 nan 8.290 nan 0.000 0.411