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 2jiz_1_B DATA FIRST_RESID 23 DATA SEQUENCE VDLEETGRVL SIGDGIARVH GLRNVQAEEM VEFSSGLKGM SLNLEPDNVG DATA SEQUENCE VVVFGNDKLI KEGDIVKRTG AIVDVPVGEE LLGRVVDALG NAIDGKGPIG DATA SEQUENCE SKARRRVGLK APGIIPRISV REPMQTGIKA VDSLVPIGRG QRELIIGDRQ DATA SEQUENCE TGKTSIAIDT IINQKRFNDG TDEKKKLYCI YVAIGQKRST VAQLVKRLTD DATA SEQUENCE ADAMKYTIVV SATASDAAPL QYLAPYSGCS MGEYFRDNGK HALIIYDDLS DATA SEQUENCE KQAVAYRQMS LLLRRPPGRE AYPGDVFYLH SRLLERAAKM NDAFGGGSLT DATA SEQUENCE ALPVIETQAG DVSAYIPTNV ISITDGQIFL ETELFYKGIR PAINVGLSVS DATA SEQUENCE RVGSAAQTRA MKQVAGTMKL ELAQYREVAX XXXXXXXLDA ATQQLLSRGV DATA SEQUENCE RLTELLKQGQ YSPMAIEEQV AVIYAGVRGY LDKLEPSKIT KFENAFLSHV DATA SEQUENCE ISQHQALLSK IRTDGKISEE SDAKLKEIVT NFLAGFE 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 23 V HA 0.000 nan 4.120 nan 0.000 0.244 23 V C 0.000 176.103 176.094 0.014 0.000 1.182 23 V CA 0.000 62.309 62.300 0.016 0.000 1.235 23 V CB 0.000 31.829 31.823 0.010 0.000 1.184 24 D N 1.132 121.539 120.400 0.011 0.000 2.432 24 D HA 0.513 5.149 4.640 -0.007 0.000 0.265 24 D C 0.710 177.011 176.300 0.001 0.000 1.160 24 D CA -0.290 53.712 54.000 0.004 0.000 0.911 24 D CB 0.843 41.642 40.800 -0.001 0.000 1.052 24 D HN 0.362 nan 8.370 nan 0.000 0.508 25 L N 1.989 123.215 121.223 0.004 0.000 2.610 25 L HA 0.119 4.455 4.340 -0.007 0.000 0.232 25 L C 1.888 178.735 176.870 -0.038 0.000 1.149 25 L CA 0.396 55.230 54.840 -0.010 0.000 0.872 25 L CB 0.110 42.169 42.059 -0.001 0.000 0.992 25 L HN 0.329 nan 8.230 nan 0.000 0.447 26 E N 0.057 120.240 120.200 -0.027 0.000 2.075 26 E HA -0.071 4.275 4.350 -0.007 0.000 0.190 26 E C 1.213 177.794 176.600 -0.032 0.000 0.969 26 E CA 0.679 57.060 56.400 -0.031 0.000 0.815 26 E CB 0.256 29.943 29.700 -0.022 0.000 0.776 26 E HN 0.401 nan 8.360 nan 0.000 0.457 27 E N 0.337 120.522 120.200 -0.026 0.000 2.481 27 E HA 0.146 4.492 4.350 -0.007 0.000 0.198 27 E C -0.003 176.576 176.600 -0.036 0.000 1.027 27 E CA 0.264 56.647 56.400 -0.028 0.000 0.900 27 E CB 1.218 30.906 29.700 -0.021 0.000 0.993 27 E HN -0.023 nan 8.360 nan 0.000 0.482 28 T N -0.272 114.261 114.554 -0.035 0.000 2.900 28 T HA 0.664 5.010 4.350 -0.007 0.000 0.303 28 T C -0.259 174.422 174.700 -0.031 0.000 1.142 28 T CA -0.564 61.514 62.100 -0.036 0.000 1.007 28 T CB 2.369 71.226 68.868 -0.018 0.000 1.156 28 T HN 0.126 nan 8.240 nan 0.000 0.490 29 G N 0.995 109.773 108.800 -0.036 0.000 2.798 29 G HA2 0.808 4.764 3.960 -0.007 0.000 0.286 29 G HA3 0.808 4.764 3.960 -0.007 0.000 0.286 29 G C -1.627 173.285 174.900 0.021 0.000 1.389 29 G CA -1.079 44.019 45.100 -0.003 0.000 0.894 29 G HN 0.835 nan 8.290 nan 0.000 0.488 30 R N -0.943 119.601 120.500 0.072 0.000 2.686 30 R HA 0.670 5.005 4.340 -0.007 0.000 0.283 30 R C -1.293 175.061 176.300 0.089 0.000 0.978 30 R CA -0.802 55.340 56.100 0.071 0.000 0.897 30 R CB 2.055 32.391 30.300 0.061 0.000 1.192 30 R HN 0.283 nan 8.270 nan 0.000 0.457 31 V N 4.734 124.708 119.914 0.098 0.000 2.485 31 V HA -0.004 4.112 4.120 -0.007 0.000 0.287 31 V C 1.383 177.522 176.094 0.074 0.000 1.022 31 V CA 0.109 62.478 62.300 0.116 0.000 1.067 31 V CB 0.638 32.556 31.823 0.159 0.000 0.967 31 V HN 0.762 nan 8.190 nan 0.000 0.479 32 L N 3.909 125.175 121.223 0.072 0.000 2.127 32 L HA 0.101 4.437 4.340 -0.007 0.000 0.203 32 L C 0.961 177.849 176.870 0.030 0.000 1.080 32 L CA 1.062 55.929 54.840 0.045 0.000 0.768 32 L CB 0.169 42.262 42.059 0.056 0.000 0.924 32 L HN 0.870 nan 8.230 nan 0.000 0.444 33 S N -1.411 114.310 115.700 0.035 0.000 2.565 33 S HA 0.629 5.095 4.470 -0.007 0.000 0.269 33 S C -1.075 173.534 174.600 0.015 0.000 1.153 33 S CA -0.812 57.399 58.200 0.018 0.000 0.835 33 S CB 2.587 65.793 63.200 0.009 0.000 1.122 33 S HN 0.015 nan 8.310 nan 0.000 0.462 34 I N -0.063 120.505 120.570 -0.004 0.000 2.710 34 I HA 0.739 4.905 4.170 -0.007 0.000 0.290 34 I C 0.128 176.225 176.117 -0.033 0.000 1.318 34 I CA 0.716 62.001 61.300 -0.025 0.000 1.045 34 I CB 1.508 39.482 38.000 -0.043 0.000 1.307 34 I HN 1.399 nan 8.210 nan 0.000 0.424 35 G N 4.444 113.219 108.800 -0.041 0.000 4.106 35 G HA2 -0.038 3.918 3.960 -0.007 0.000 0.220 35 G HA3 -0.038 3.918 3.960 -0.007 0.000 0.220 35 G C 0.001 174.877 174.900 -0.040 0.000 0.853 35 G CA -0.032 45.044 45.100 -0.040 0.000 0.920 35 G HN 0.510 nan 8.290 nan 0.000 0.715 36 D N 0.918 121.292 120.400 -0.044 0.000 2.559 36 D HA 0.379 5.015 4.640 -0.007 0.000 0.234 36 D C 1.721 177.985 176.300 -0.060 0.000 1.226 36 D CA 0.733 54.704 54.000 -0.048 0.000 0.830 36 D CB 0.291 41.064 40.800 -0.045 0.000 1.028 36 D HN 0.810 nan 8.370 nan 0.000 0.492 37 G N 0.889 109.650 108.800 -0.065 0.000 2.184 37 G HA2 -0.256 3.700 3.960 -0.007 0.000 0.264 37 G HA3 -0.256 3.700 3.960 -0.007 0.000 0.264 37 G C 0.329 175.176 174.900 -0.090 0.000 0.975 37 G CA -0.115 44.937 45.100 -0.079 0.000 0.642 37 G HN 0.330 nan 8.290 nan 0.000 0.536 38 I N 0.973 121.499 120.570 -0.072 0.000 2.433 38 I HA 0.672 4.838 4.170 -0.007 0.000 0.292 38 I C 0.472 176.571 176.117 -0.030 0.000 1.001 38 I CA -0.929 60.337 61.300 -0.057 0.000 1.119 38 I CB 1.543 39.512 38.000 -0.052 0.000 1.289 38 I HN 0.292 nan 8.210 nan 0.000 0.438 39 A N 7.741 130.564 122.820 0.005 0.000 2.274 39 A HA 0.638 4.953 4.320 -0.007 0.000 0.309 39 A C -0.030 177.600 177.584 0.076 0.000 1.226 39 A CA -0.701 51.373 52.037 0.061 0.000 0.853 39 A CB 0.577 19.680 19.000 0.171 0.000 1.146 39 A HN 0.585 nan 8.150 nan 0.000 0.518 40 R N 1.854 122.389 120.500 0.059 0.000 2.254 40 R HA 0.478 4.813 4.340 -0.007 0.000 0.318 40 R C -1.157 175.187 176.300 0.075 0.000 1.031 40 R CA -0.305 55.826 56.100 0.052 0.000 0.905 40 R CB 1.279 31.600 30.300 0.036 0.000 1.050 40 R HN 0.429 nan 8.270 nan 0.000 0.456 41 V N 3.375 123.328 119.914 0.065 0.000 2.483 41 V HA 0.147 4.263 4.120 -0.007 0.000 0.297 41 V C -0.139 175.996 176.094 0.069 0.000 1.027 41 V CA -0.987 61.354 62.300 0.069 0.000 0.855 41 V CB 1.519 33.358 31.823 0.027 0.000 0.995 41 V HN 0.736 nan 8.190 nan 0.000 0.424 42 H N 3.392 122.463 119.070 0.002 0.000 2.652 42 H HA 0.607 5.156 4.556 -0.012 0.000 0.349 42 H C 0.747 176.068 175.328 -0.012 0.000 1.099 42 H CA 1.769 57.815 56.048 -0.003 0.000 1.417 42 H CB 1.083 30.846 29.762 0.000 0.000 1.457 42 H HN 1.101 nan 8.280 nan 0.000 0.568 43 G N 2.817 111.323 108.800 -0.489 0.000 2.496 43 G HA2 -0.262 3.694 3.960 -0.007 0.000 0.243 43 G HA3 -0.262 3.694 3.960 -0.007 0.000 0.243 43 G C 0.034 174.842 174.900 -0.152 0.000 1.176 43 G CA -0.315 44.610 45.100 -0.291 0.000 0.940 43 G HN 1.217 nan 8.290 nan 0.000 0.573 44 L N -0.357 120.810 121.223 -0.092 0.000 3.742 44 L HA -0.217 4.119 4.340 -0.007 0.000 0.431 44 L C 2.190 179.018 176.870 -0.071 0.000 1.220 44 L CA 0.771 55.566 54.840 -0.074 0.000 0.863 44 L CB -0.740 41.274 42.059 -0.075 0.000 1.751 44 L HN 0.623 nan 8.230 nan 0.000 0.922 45 R N 0.015 120.471 120.500 -0.073 0.000 2.152 45 R HA -0.046 4.290 4.340 -0.007 0.000 0.232 45 R C 1.423 177.696 176.300 -0.045 0.000 1.117 45 R CA 1.259 57.319 56.100 -0.066 0.000 0.981 45 R CB -0.352 29.910 30.300 -0.063 0.000 0.870 45 R HN 0.555 nan 8.270 nan 0.000 0.451 46 N N 0.318 118.995 118.700 -0.038 0.000 2.280 46 N HA 0.011 4.747 4.740 -0.007 0.000 0.192 46 N C 0.069 175.564 175.510 -0.025 0.000 1.109 46 N CA 0.024 53.057 53.050 -0.028 0.000 0.855 46 N CB 0.372 38.845 38.487 -0.023 0.000 0.974 46 N HN 0.002 nan 8.380 nan 0.000 0.482 47 V N -0.331 119.565 119.914 -0.030 0.000 2.999 47 V HA 0.068 4.184 4.120 -0.007 0.000 0.307 47 V C 0.490 176.574 176.094 -0.015 0.000 1.084 47 V CA -0.541 61.744 62.300 -0.025 0.000 1.155 47 V CB 0.351 32.156 31.823 -0.030 0.000 0.975 47 V HN 0.078 nan 8.190 nan 0.000 0.490 48 Q N 1.921 121.716 119.800 -0.008 0.000 2.214 48 Q HA 0.681 5.017 4.340 -0.007 0.000 0.251 48 Q C 0.186 176.189 176.000 0.005 0.000 0.936 48 Q CA -0.480 55.323 55.803 -0.000 0.000 0.894 48 Q CB 1.511 30.251 28.738 0.005 0.000 1.252 48 Q HN 1.110 nan 8.270 nan 0.000 0.448 49 A N 1.762 124.587 122.820 0.009 0.000 2.546 49 A HA 0.008 4.324 4.320 -0.007 0.000 0.243 49 A C 0.130 177.730 177.584 0.026 0.000 1.063 49 A CA 0.320 52.367 52.037 0.017 0.000 0.757 49 A CB -0.320 18.691 19.000 0.019 0.000 0.991 49 A HN 0.955 nan 8.150 nan 0.000 0.503 50 E N -0.578 119.644 120.200 0.037 0.000 3.286 50 E HA -0.222 4.124 4.350 -0.007 0.000 0.292 50 E C 0.174 176.810 176.600 0.060 0.000 0.928 50 E CA 1.188 57.622 56.400 0.057 0.000 0.982 50 E CB -1.431 28.300 29.700 0.052 0.000 1.500 50 E HN 0.935 nan 8.360 nan 0.000 0.441 51 E N 0.819 121.045 120.200 0.043 0.000 2.338 51 E HA 0.231 4.577 4.350 -0.007 0.000 0.272 51 E C 0.006 176.642 176.600 0.060 0.000 1.029 51 E CA -0.403 56.021 56.400 0.040 0.000 0.872 51 E CB 0.640 30.350 29.700 0.016 0.000 1.015 51 E HN 0.062 nan 8.360 nan 0.000 0.417 52 M N 5.272 124.918 119.600 0.076 0.000 2.228 52 M HA 0.142 4.618 4.480 -0.007 0.000 0.351 52 M C -1.000 175.327 176.300 0.045 0.000 1.233 52 M CA -0.160 55.203 55.300 0.106 0.000 1.129 52 M CB 0.889 33.560 32.600 0.119 0.000 1.604 52 M HN 0.360 nan 8.290 nan 0.000 0.457 53 V N 1.549 121.479 119.914 0.027 0.000 3.046 53 V HA 0.739 4.855 4.120 -0.007 0.000 0.316 53 V C -0.929 175.124 176.094 -0.068 0.000 1.104 53 V CA -0.869 61.388 62.300 -0.071 0.000 1.006 53 V CB 1.932 33.645 31.823 -0.183 0.000 1.058 53 V HN 0.876 nan 8.190 nan 0.000 0.440 54 E N 0.746 120.862 120.200 -0.141 0.000 2.224 54 E HA 0.545 4.891 4.350 -0.007 0.000 0.265 54 E C -1.762 174.739 176.600 -0.166 0.000 0.878 54 E CA -0.675 55.693 56.400 -0.054 0.000 0.759 54 E CB 1.774 31.477 29.700 0.005 0.000 1.164 54 E HN 0.638 nan 8.360 nan 0.000 0.414 55 F N 1.531 121.500 119.950 0.031 0.000 2.371 55 F HA 0.061 4.581 4.527 -0.012 0.000 0.329 55 F C 1.999 177.813 175.800 0.023 0.000 1.107 55 F CA 0.002 58.016 58.000 0.023 0.000 1.137 55 F CB 1.435 40.447 39.000 0.020 0.000 1.214 55 F HN 0.576 nan 8.300 nan 0.000 0.536 56 S N -0.408 115.408 115.700 0.194 0.000 2.402 56 S HA -0.220 4.246 4.470 -0.007 0.000 0.233 56 S C 1.697 176.362 174.600 0.109 0.000 1.030 56 S CA 1.324 59.592 58.200 0.114 0.000 1.003 56 S CB -0.960 62.294 63.200 0.090 0.000 0.813 56 S HN 0.666 nan 8.310 nan 0.000 0.477 57 S N 0.282 116.062 115.700 0.134 0.000 2.660 57 S HA 0.458 4.924 4.470 -0.007 0.000 0.223 57 S C 1.605 176.260 174.600 0.091 0.000 0.963 57 S CA 0.393 58.647 58.200 0.089 0.000 0.932 57 S CB -0.597 62.638 63.200 0.059 0.000 0.775 57 S HN 1.436 nan 8.310 nan 0.000 0.531 58 G N 0.664 109.536 108.800 0.121 0.000 2.217 58 G HA2 -0.241 3.715 3.960 -0.007 0.000 0.246 58 G HA3 -0.241 3.715 3.960 -0.007 0.000 0.246 58 G C 0.007 174.991 174.900 0.140 0.000 0.990 58 G CA 0.040 45.205 45.100 0.108 0.000 0.627 58 G HN 0.521 nan 8.290 nan 0.000 0.522 59 L N 1.265 122.591 121.223 0.172 0.000 2.485 59 L HA 0.292 4.628 4.340 -0.007 0.000 0.275 59 L C 0.652 177.728 176.870 0.344 0.000 1.207 59 L CA 0.084 55.043 54.840 0.198 0.000 0.855 59 L CB 0.458 42.562 42.059 0.075 0.000 1.114 59 L HN 0.040 nan 8.230 nan 0.000 0.485 60 K N 2.382 122.972 120.400 0.317 0.000 2.118 60 K HA 0.687 5.003 4.320 -0.007 0.000 0.254 60 K C -0.071 176.788 176.600 0.431 0.000 0.961 60 K CA -0.487 56.018 56.287 0.364 0.000 0.876 60 K CB 1.929 34.623 32.500 0.324 0.000 1.077 60 K HN 0.730 nan 8.250 nan 0.000 0.440 61 G N 0.468 109.484 108.800 0.360 0.000 2.694 61 G HA2 0.589 4.545 3.960 -0.007 0.000 0.290 61 G HA3 0.589 4.545 3.960 -0.007 0.000 0.290 61 G C -1.512 173.441 174.900 0.087 0.000 1.386 61 G CA -0.731 44.461 45.100 0.153 0.000 0.872 61 G HN 0.476 nan 8.290 nan 0.000 0.475 62 M N 1.172 120.713 119.600 -0.098 0.000 2.243 62 M HA 0.484 4.960 4.480 -0.007 0.000 0.324 62 M C -0.274 176.026 176.300 -0.001 0.000 1.031 62 M CA -0.525 54.799 55.300 0.041 0.000 0.949 62 M CB 1.530 34.208 32.600 0.128 0.000 1.615 62 M HN 0.363 nan 8.290 nan 0.000 0.430 63 S N 4.918 120.630 115.700 0.019 0.000 2.507 63 S HA 0.041 4.507 4.470 -0.007 0.000 0.299 63 S C 0.502 175.110 174.600 0.015 0.000 1.214 63 S CA -0.343 57.861 58.200 0.005 0.000 1.137 63 S CB 0.243 63.444 63.200 0.002 0.000 1.009 63 S HN 0.695 nan 8.310 nan 0.000 0.512 64 L N 4.754 125.979 121.223 0.003 0.000 2.356 64 L HA 0.415 4.750 4.340 -0.007 0.000 0.193 64 L C 0.144 177.019 176.870 0.009 0.000 1.087 64 L CA 1.268 56.114 54.840 0.009 0.000 0.817 64 L CB -0.070 41.983 42.059 -0.010 0.000 1.035 64 L HN 0.423 nan 8.230 nan 0.000 0.482 65 N N 0.362 119.061 118.700 -0.000 0.000 2.501 65 N HA 0.427 5.163 4.740 -0.007 0.000 0.245 65 N C -1.390 174.118 175.510 -0.003 0.000 0.974 65 N CA -0.093 52.957 53.050 -0.000 0.000 0.941 65 N CB 0.860 39.344 38.487 -0.005 0.000 1.122 65 N HN 0.118 nan 8.380 nan 0.000 0.507 66 L N 2.479 123.701 121.223 -0.002 0.000 2.282 66 L HA 0.341 4.677 4.340 -0.007 0.000 0.287 66 L C 0.260 177.125 176.870 -0.009 0.000 1.075 66 L CA -0.160 54.675 54.840 -0.009 0.000 0.839 66 L CB 0.224 42.278 42.059 -0.008 0.000 1.219 66 L HN 0.425 nan 8.230 nan 0.000 0.434 67 E N 3.734 123.926 120.200 -0.012 0.000 2.222 67 E HA 0.293 4.639 4.350 -0.007 0.000 0.267 67 E C -1.676 174.914 176.600 -0.016 0.000 0.963 67 E CA -1.861 54.533 56.400 -0.010 0.000 0.837 67 E CB 1.655 31.352 29.700 -0.005 0.000 1.183 67 E HN 0.267 nan 8.360 nan 0.000 0.403 68 P HA -0.175 nan 4.420 nan 0.000 0.218 68 P C 0.316 177.602 177.300 -0.023 0.000 1.146 68 P CA 1.371 64.461 63.100 -0.016 0.000 0.813 68 P CB 0.181 31.876 31.700 -0.008 0.000 0.778 69 D N -2.581 117.810 120.400 -0.015 0.000 2.520 69 D HA 0.054 4.689 4.640 -0.007 0.000 0.223 69 D C 0.057 176.354 176.300 -0.005 0.000 1.186 69 D CA -0.205 53.790 54.000 -0.009 0.000 0.821 69 D CB -0.685 40.130 40.800 0.026 0.000 1.072 69 D HN 0.308 nan 8.370 nan 0.000 0.518 70 N N -1.275 117.417 118.700 -0.014 0.000 2.825 70 N HA 0.469 5.205 4.740 -0.007 0.000 0.253 70 N C -1.904 173.596 175.510 -0.018 0.000 1.426 70 N CA -0.938 52.108 53.050 -0.006 0.000 0.851 70 N CB 1.961 40.463 38.487 0.025 0.000 1.470 70 N HN -0.208 nan 8.380 nan 0.000 0.517 71 V N -0.029 119.876 119.914 -0.013 0.000 2.495 71 V HA 0.765 4.880 4.120 -0.007 0.000 0.298 71 V C 0.484 176.580 176.094 0.003 0.000 1.031 71 V CA -0.616 61.676 62.300 -0.013 0.000 0.871 71 V CB 1.326 33.132 31.823 -0.028 0.000 0.988 71 V HN 0.884 nan 8.190 nan 0.000 0.432 72 G N 3.462 112.262 108.800 0.001 0.000 2.320 72 G HA2 0.541 4.496 3.960 -0.007 0.000 0.300 72 G HA3 0.541 4.496 3.960 -0.007 0.000 0.300 72 G C -0.848 174.053 174.900 0.002 0.000 1.126 72 G CA -0.250 44.852 45.100 0.003 0.000 0.896 72 G HN 0.532 nan 8.290 nan 0.000 0.436 73 V N 3.790 123.718 119.914 0.023 0.000 2.409 73 V HA 0.214 4.330 4.120 -0.007 0.000 0.291 73 V C 0.303 176.382 176.094 -0.026 0.000 1.020 73 V CA -0.736 61.581 62.300 0.028 0.000 0.848 73 V CB 1.635 33.538 31.823 0.132 0.000 0.990 73 V HN 0.539 nan 8.190 nan 0.000 0.430 74 V N 6.076 125.915 119.914 -0.125 0.000 2.572 74 V HA 0.180 4.296 4.120 -0.007 0.000 0.291 74 V C 0.233 176.088 176.094 -0.397 0.000 1.039 74 V CA -0.111 62.036 62.300 -0.255 0.000 1.055 74 V CB 1.494 33.133 31.823 -0.306 0.000 0.969 74 V HN 0.605 nan 8.190 nan 0.000 0.482 75 V N 6.180 125.904 119.914 -0.315 0.000 2.370 75 V HA 0.349 4.465 4.120 -0.007 0.000 0.279 75 V C -0.037 175.925 176.094 -0.220 0.000 1.029 75 V CA -0.271 61.876 62.300 -0.254 0.000 0.870 75 V CB 1.127 32.815 31.823 -0.225 0.000 0.984 75 V HN 0.732 nan 8.190 nan 0.000 0.451 76 F N 4.531 124.531 119.950 0.082 0.000 2.660 76 F HA 0.631 5.157 4.527 -0.000 0.000 0.342 76 F C 1.117 176.949 175.800 0.052 0.000 1.195 76 F CA 0.260 58.311 58.000 0.085 0.000 1.300 76 F CB 0.489 39.554 39.000 0.108 0.000 1.616 76 F HN 0.753 nan 8.300 nan 0.000 0.592 77 G N 0.573 109.465 108.800 0.154 0.000 2.351 77 G HA2 -0.066 3.890 3.960 -0.007 0.000 0.279 77 G HA3 -0.066 3.890 3.960 -0.007 0.000 0.279 77 G C -1.760 173.147 174.900 0.012 0.000 1.297 77 G CA -1.194 43.956 45.100 0.084 0.000 0.886 77 G HN 0.098 nan 8.290 nan 0.000 0.493 78 N N 1.598 120.294 118.700 -0.007 0.000 2.416 78 N HA 0.171 4.907 4.740 -0.007 0.000 0.265 78 N C 1.123 176.582 175.510 -0.084 0.000 1.195 78 N CA 0.371 53.402 53.050 -0.032 0.000 0.943 78 N CB 0.799 39.275 38.487 -0.018 0.000 1.115 78 N HN 0.501 nan 8.380 nan 0.000 0.481 79 D N 3.297 123.638 120.400 -0.099 0.000 2.347 79 D HA -0.167 4.468 4.640 -0.007 0.000 0.215 79 D C 1.284 177.512 176.300 -0.121 0.000 0.976 79 D CA 0.302 54.211 54.000 -0.152 0.000 0.884 79 D CB 0.124 40.834 40.800 -0.150 0.000 0.915 79 D HN 0.673 nan 8.370 nan 0.000 0.526 80 K N 1.740 122.093 120.400 -0.079 0.000 2.160 80 K HA -0.154 4.161 4.320 -0.007 0.000 0.206 80 K C 1.817 178.381 176.600 -0.061 0.000 1.047 80 K CA 0.732 56.984 56.287 -0.058 0.000 0.930 80 K CB -0.286 32.192 32.500 -0.037 0.000 0.720 80 K HN 0.201 nan 8.250 nan 0.000 0.450 81 L N 1.356 122.533 121.223 -0.076 0.000 2.675 81 L HA 0.158 4.494 4.340 -0.007 0.000 0.238 81 L C 0.449 177.266 176.870 -0.089 0.000 1.155 81 L CA 0.142 54.942 54.840 -0.066 0.000 0.881 81 L CB -0.183 41.842 42.059 -0.057 0.000 1.008 81 L HN 0.170 nan 8.230 nan 0.000 0.443 82 I N -0.253 120.244 120.570 -0.123 0.000 2.498 82 I HA 0.296 4.462 4.170 -0.007 0.000 0.290 82 I C -0.321 175.761 176.117 -0.058 0.000 1.032 82 I CA -0.496 60.726 61.300 -0.130 0.000 1.073 82 I CB 2.035 39.844 38.000 -0.317 0.000 1.251 82 I HN -0.048 nan 8.210 nan 0.000 0.426 83 K N 4.178 124.574 120.400 -0.007 0.000 2.328 83 K HA 0.360 4.676 4.320 -0.007 0.000 0.246 83 K C -0.630 175.987 176.600 0.028 0.000 0.955 83 K CA -0.966 55.325 56.287 0.005 0.000 0.817 83 K CB 2.241 34.746 32.500 0.009 0.000 1.208 83 K HN 0.517 nan 8.250 nan 0.000 0.432 84 E N 0.438 120.649 120.200 0.019 0.000 2.608 84 E HA -0.111 4.235 4.350 -0.007 0.000 0.259 84 E C 0.518 177.134 176.600 0.028 0.000 0.951 84 E CA 1.490 57.905 56.400 0.025 0.000 0.945 84 E CB 0.113 29.820 29.700 0.011 0.000 0.916 84 E HN 0.814 nan 8.360 nan 0.000 0.477 85 G N 4.130 112.952 108.800 0.036 0.000 2.213 85 G HA2 -0.227 3.729 3.960 -0.007 0.000 0.236 85 G HA3 -0.227 3.729 3.960 -0.007 0.000 0.236 85 G C -0.119 174.810 174.900 0.049 0.000 0.991 85 G CA 0.076 45.195 45.100 0.031 0.000 0.629 85 G HN 0.648 nan 8.290 nan 0.000 0.517 86 D N 0.684 121.129 120.400 0.074 0.000 2.472 86 D HA 0.371 5.007 4.640 -0.007 0.000 0.237 86 D C 0.969 177.326 176.300 0.096 0.000 1.141 86 D CA 0.207 54.269 54.000 0.102 0.000 0.875 86 D CB 0.604 41.502 40.800 0.164 0.000 1.192 86 D HN 0.348 nan 8.370 nan 0.000 0.450 87 I N 1.860 122.472 120.570 0.071 0.000 2.441 87 I HA 0.085 4.250 4.170 -0.007 0.000 0.287 87 I C -0.050 176.058 176.117 -0.014 0.000 1.049 87 I CA -0.180 61.138 61.300 0.029 0.000 1.381 87 I CB 0.928 38.939 38.000 0.019 0.000 1.409 87 I HN -0.018 nan 8.210 nan 0.000 0.523 88 V N 6.665 126.520 119.914 -0.097 0.000 2.540 88 V HA 0.485 4.600 4.120 -0.007 0.000 0.302 88 V C -0.155 175.831 176.094 -0.180 0.000 1.035 88 V CA -0.976 61.159 62.300 -0.275 0.000 0.873 88 V CB 1.613 33.176 31.823 -0.433 0.000 0.992 88 V HN 0.602 nan 8.190 nan 0.000 0.428 89 K N 3.294 123.587 120.400 -0.177 0.000 2.318 89 K HA 0.629 4.945 4.320 -0.007 0.000 0.249 89 K C -0.553 175.986 176.600 -0.102 0.000 0.942 89 K CA -0.958 55.267 56.287 -0.103 0.000 0.808 89 K CB 2.691 35.155 32.500 -0.061 0.000 1.189 89 K HN 0.539 nan 8.250 nan 0.000 0.428 90 R N 0.482 120.941 120.500 -0.069 0.000 2.643 90 R HA 0.013 4.349 4.340 -0.007 0.000 0.270 90 R C 1.209 177.491 176.300 -0.030 0.000 1.061 90 R CA 0.296 56.366 56.100 -0.050 0.000 1.107 90 R CB 0.454 30.732 30.300 -0.036 0.000 0.999 90 R HN 0.807 nan 8.270 nan 0.000 0.460 91 T N -1.871 112.674 114.554 -0.016 0.000 3.037 91 T HA 0.148 4.494 4.350 -0.007 0.000 0.252 91 T C 1.410 176.109 174.700 -0.001 0.000 1.073 91 T CA 0.400 62.498 62.100 -0.003 0.000 1.091 91 T CB 0.455 69.331 68.868 0.012 0.000 0.935 91 T HN 0.812 nan 8.240 nan 0.000 0.488 92 G N 1.450 110.248 108.800 -0.003 0.000 2.205 92 G HA2 -0.037 3.919 3.960 -0.007 0.000 0.261 92 G HA3 -0.037 3.919 3.960 -0.007 0.000 0.261 92 G C 0.222 175.125 174.900 0.005 0.000 0.980 92 G CA -0.107 44.993 45.100 -0.001 0.000 0.632 92 G HN 1.325 nan 8.290 nan 0.000 0.533 93 A N 1.145 123.971 122.820 0.011 0.000 2.287 93 A HA 0.724 5.040 4.320 -0.007 0.000 0.317 93 A C 0.476 178.075 177.584 0.025 0.000 1.220 93 A CA -0.692 51.354 52.037 0.016 0.000 0.835 93 A CB 0.671 19.680 19.000 0.015 0.000 1.180 93 A HN 0.570 nan 8.150 nan 0.000 0.500 94 I N 2.598 123.182 120.570 0.023 0.000 2.845 94 I HA -0.062 4.104 4.170 -0.007 0.000 0.296 94 I C 0.820 176.959 176.117 0.037 0.000 1.216 94 I CA 0.336 61.655 61.300 0.031 0.000 1.438 94 I CB -0.019 37.994 38.000 0.022 0.000 1.342 94 I HN 0.395 nan 8.210 nan 0.000 0.577 95 V N 7.165 127.115 119.914 0.060 0.000 2.717 95 V HA -0.134 3.982 4.120 -0.007 0.000 0.302 95 V C 0.380 176.483 176.094 0.015 0.000 1.097 95 V CA 0.524 62.860 62.300 0.059 0.000 1.262 95 V CB -0.786 31.099 31.823 0.103 0.000 0.846 95 V HN 0.939 nan 8.190 nan 0.000 0.485 96 D N 4.120 124.520 120.400 0.001 0.000 2.592 96 D HA 0.747 5.383 4.640 -0.007 0.000 0.263 96 D C -0.565 175.718 176.300 -0.028 0.000 1.132 96 D CA -0.602 53.391 54.000 -0.012 0.000 0.996 96 D CB 2.159 42.956 40.800 -0.004 0.000 1.442 96 D HN 0.485 nan 8.370 nan 0.000 0.486 97 V N -5.023 114.874 119.914 -0.028 0.000 3.078 97 V HA 0.751 4.867 4.120 -0.007 0.000 0.311 97 V C -2.851 173.218 176.094 -0.042 0.000 1.138 97 V CA -2.307 59.971 62.300 -0.038 0.000 1.007 97 V CB 1.806 33.605 31.823 -0.039 0.000 1.045 97 V HN 0.589 nan 8.190 nan 0.000 0.432 98 P HA 0.370 nan 4.420 nan 0.000 0.271 98 P C -0.810 176.430 177.300 -0.101 0.000 1.218 98 P CA 0.095 63.151 63.100 -0.072 0.000 0.780 98 P CB 1.544 33.205 31.700 -0.065 0.000 0.901 99 V N 1.345 121.159 119.914 -0.168 0.000 3.087 99 V HA 0.826 4.941 4.120 -0.007 0.000 0.306 99 V C 0.238 175.996 176.094 -0.560 0.000 1.187 99 V CA 0.381 62.517 62.300 -0.273 0.000 0.999 99 V CB 2.023 33.747 31.823 -0.165 0.000 1.049 99 V HN 1.085 nan 8.190 nan 0.000 0.431 100 G N 2.670 110.852 108.800 -1.030 0.000 2.371 100 G HA2 -0.016 3.940 3.960 -0.007 0.000 0.663 100 G HA3 -0.016 3.940 3.960 -0.007 0.000 0.663 100 G C -0.066 174.382 174.900 -0.753 0.000 1.311 100 G CA 0.014 44.210 45.100 -1.505 0.000 0.985 100 G HN 0.651 nan 8.290 nan 0.000 0.566 101 E N 0.290 120.208 120.200 -0.470 0.000 2.358 101 E HA -0.058 4.288 4.350 -0.007 0.000 0.195 101 E C 2.045 178.624 176.600 -0.034 0.000 1.010 101 E CA 0.956 57.304 56.400 -0.085 0.000 0.856 101 E CB 0.067 29.781 29.700 0.022 0.000 0.795 101 E HN 0.620 nan 8.360 nan 0.000 0.504 102 E N 0.827 120.968 120.200 -0.097 0.000 2.338 102 E HA -0.165 4.181 4.350 -0.007 0.000 0.197 102 E C 1.840 178.422 176.600 -0.030 0.000 1.007 102 E CA 0.629 56.998 56.400 -0.052 0.000 0.849 102 E CB -0.234 29.424 29.700 -0.070 0.000 0.774 102 E HN 0.355 nan 8.360 nan 0.000 0.506 103 L N 0.638 121.841 121.223 -0.033 0.000 2.313 103 L HA 0.069 4.404 4.340 -0.007 0.000 0.214 103 L C 1.278 178.178 176.870 0.051 0.000 1.119 103 L CA 0.055 54.897 54.840 0.003 0.000 0.809 103 L CB -0.218 41.840 42.059 -0.002 0.000 0.933 103 L HN 0.013 nan 8.230 nan 0.000 0.449 104 L N 0.406 121.682 121.223 0.088 0.000 2.525 104 L HA 0.054 4.390 4.340 -0.007 0.000 0.278 104 L C 1.464 178.372 176.870 0.063 0.000 1.218 104 L CA 0.783 55.693 54.840 0.117 0.000 0.878 104 L CB -0.051 42.115 42.059 0.178 0.000 1.127 104 L HN 0.371 nan 8.230 nan 0.000 0.492 105 G N 1.656 110.477 108.800 0.035 0.000 2.184 105 G HA2 -0.226 3.730 3.960 -0.007 0.000 0.264 105 G HA3 -0.226 3.730 3.960 -0.007 0.000 0.264 105 G C 0.327 175.224 174.900 -0.004 0.000 0.975 105 G CA -0.247 44.851 45.100 -0.003 0.000 0.642 105 G HN 0.476 nan 8.290 nan 0.000 0.536 106 R N -0.335 120.171 120.500 0.010 0.000 2.643 106 R HA 0.701 5.037 4.340 -0.007 0.000 0.272 106 R C -0.150 176.156 176.300 0.011 0.000 0.995 106 R CA -0.754 55.350 56.100 0.007 0.000 1.032 106 R CB 1.616 31.921 30.300 0.008 0.000 1.126 106 R HN 0.263 nan 8.270 nan 0.000 0.505 107 V N 2.333 122.253 119.914 0.009 0.000 2.384 107 V HA 0.450 4.565 4.120 -0.007 0.000 0.287 107 V C 0.261 176.365 176.094 0.017 0.000 1.020 107 V CA -0.851 61.460 62.300 0.017 0.000 0.850 107 V CB 1.425 33.256 31.823 0.013 0.000 0.987 107 V HN 0.592 nan 8.190 nan 0.000 0.436 108 V N 0.944 120.871 119.914 0.021 0.000 3.046 108 V HA 0.831 4.947 4.120 -0.007 0.000 0.316 108 V C -0.371 175.734 176.094 0.017 0.000 1.104 108 V CA -0.847 61.462 62.300 0.014 0.000 1.006 108 V CB 2.081 33.908 31.823 0.006 0.000 1.058 108 V HN 0.812 nan 8.190 nan 0.000 0.440 109 D N 1.702 122.109 120.400 0.012 0.000 2.478 109 D HA 0.489 5.125 4.640 -0.007 0.000 0.269 109 D C 1.180 177.476 176.300 -0.006 0.000 1.232 109 D CA -0.006 54.001 54.000 0.012 0.000 1.059 109 D CB 1.099 41.910 40.800 0.018 0.000 1.104 109 D HN 0.826 nan 8.370 nan 0.000 0.566 110 A N -0.612 122.199 122.820 -0.015 0.000 2.070 110 A HA -0.054 4.262 4.320 -0.007 0.000 0.220 110 A C 2.159 179.681 177.584 -0.104 0.000 1.159 110 A CA 0.914 52.920 52.037 -0.052 0.000 0.656 110 A CB -0.832 18.136 19.000 -0.053 0.000 0.800 110 A HN 0.537 nan 8.150 nan 0.000 0.453 111 L N -1.780 119.387 121.223 -0.093 0.000 2.567 111 L HA 0.245 4.580 4.340 -0.007 0.000 0.225 111 L C 1.623 178.458 176.870 -0.059 0.000 1.119 111 L CA 0.571 55.346 54.840 -0.107 0.000 0.871 111 L CB 0.071 42.083 42.059 -0.079 0.000 1.036 111 L HN 0.533 nan 8.230 nan 0.000 0.459 112 G N -0.212 108.565 108.800 -0.038 0.000 2.141 112 G HA2 -0.236 3.719 3.960 -0.007 0.000 0.231 112 G HA3 -0.236 3.719 3.960 -0.007 0.000 0.231 112 G C -0.041 174.850 174.900 -0.016 0.000 0.984 112 G CA -0.388 44.697 45.100 -0.026 0.000 0.660 112 G HN 0.333 nan 8.290 nan 0.000 0.525 113 N N 1.086 119.781 118.700 -0.009 0.000 2.497 113 N HA 0.526 5.262 4.740 -0.007 0.000 0.271 113 N C 0.674 176.186 175.510 0.003 0.000 1.142 113 N CA 0.587 53.637 53.050 -0.000 0.000 0.965 113 N CB 1.376 39.868 38.487 0.009 0.000 1.077 113 N HN 0.722 nan 8.380 nan 0.000 0.462 114 A N 2.068 124.889 122.820 0.002 0.000 2.540 114 A HA 0.162 4.478 4.320 -0.007 0.000 0.239 114 A C 1.302 178.891 177.584 0.008 0.000 1.061 114 A CA -0.013 52.026 52.037 0.004 0.000 0.758 114 A CB -0.447 18.553 19.000 0.001 0.000 0.991 114 A HN 0.834 nan 8.150 nan 0.000 0.502 115 I N -1.002 119.574 120.570 0.010 0.000 4.225 115 I HA 0.251 4.417 4.170 -0.007 0.000 0.327 115 I C 0.147 176.269 176.117 0.009 0.000 1.422 115 I CA 0.002 61.309 61.300 0.012 0.000 1.150 115 I CB 0.459 38.469 38.000 0.017 0.000 1.192 115 I HN 0.463 nan 8.210 nan 0.000 0.440 116 D N 1.097 121.500 120.400 0.005 0.000 2.349 116 D HA 0.167 4.803 4.640 -0.007 0.000 0.214 116 D C 1.652 177.952 176.300 -0.001 0.000 1.063 116 D CA 0.467 54.468 54.000 0.001 0.000 0.847 116 D CB 0.163 40.962 40.800 -0.002 0.000 0.933 116 D HN 0.424 nan 8.370 nan 0.000 0.513 117 G N 0.989 109.790 108.800 0.002 0.000 2.166 117 G HA2 -0.387 3.569 3.960 -0.007 0.000 0.260 117 G HA3 -0.387 3.569 3.960 -0.007 0.000 0.260 117 G C 0.707 175.606 174.900 -0.001 0.000 0.986 117 G CA 0.477 45.578 45.100 0.001 0.000 0.683 117 G HN 0.469 nan 8.290 nan 0.000 0.527 118 K N 0.480 120.880 120.400 -0.002 0.000 2.500 118 K HA 0.457 4.773 4.320 -0.007 0.000 0.206 118 K C 1.470 178.069 176.600 -0.002 0.000 1.034 118 K CA 0.321 56.606 56.287 -0.003 0.000 1.179 118 K CB 0.151 32.649 32.500 -0.004 0.000 0.884 118 K HN 1.326 nan 8.250 nan 0.000 0.493 119 G N 2.327 111.127 108.800 -0.001 0.000 2.681 119 G HA2 -0.216 3.740 3.960 -0.007 0.000 0.220 119 G HA3 -0.216 3.740 3.960 -0.007 0.000 0.220 119 G C -2.696 172.203 174.900 -0.002 0.000 1.353 119 G CA -1.215 43.885 45.100 -0.001 0.000 0.872 119 G HN 0.095 nan 8.290 nan 0.000 0.557 120 P HA 0.444 nan 4.420 nan 0.000 0.271 120 P C 0.424 177.718 177.300 -0.010 0.000 1.218 120 P CA -0.576 62.520 63.100 -0.006 0.000 0.780 120 P CB 0.400 32.096 31.700 -0.006 0.000 0.901 121 I N 1.738 122.300 120.570 -0.014 0.000 2.618 121 I HA 0.075 4.241 4.170 -0.007 0.000 0.284 121 I C 1.562 177.662 176.117 -0.027 0.000 1.146 121 I CA 0.310 61.597 61.300 -0.022 0.000 1.425 121 I CB -0.260 37.722 38.000 -0.029 0.000 1.383 121 I HN 0.506 nan 8.210 nan 0.000 0.562 122 G N 4.543 113.325 108.800 -0.030 0.000 3.574 122 G HA2 0.118 4.073 3.960 -0.007 0.000 0.262 122 G HA3 0.118 4.073 3.960 -0.007 0.000 0.262 122 G C 0.556 175.428 174.900 -0.048 0.000 1.231 122 G CA -0.206 44.876 45.100 -0.031 0.000 1.608 122 G HN 0.637 nan 8.290 nan 0.000 0.628 123 S N -0.351 115.314 115.700 -0.058 0.000 2.565 123 S HA 0.312 4.778 4.470 -0.007 0.000 0.276 123 S C 1.115 175.672 174.600 -0.073 0.000 1.326 123 S CA -0.275 57.873 58.200 -0.086 0.000 1.045 123 S CB 1.392 64.534 63.200 -0.097 0.000 0.918 123 S HN 0.402 nan 8.310 nan 0.000 0.505 124 K N 2.147 122.495 120.400 -0.087 0.000 2.391 124 K HA 0.385 4.700 4.320 -0.007 0.000 0.197 124 K C 0.292 176.858 176.600 -0.058 0.000 1.087 124 K CA 0.176 56.427 56.287 -0.060 0.000 1.012 124 K CB 0.816 33.287 32.500 -0.048 0.000 0.925 124 K HN 0.642 nan 8.250 nan 0.000 0.547 125 A N 1.246 124.013 122.820 -0.088 0.000 2.354 125 A HA 0.727 5.043 4.320 -0.007 0.000 0.321 125 A C -0.837 176.703 177.584 -0.073 0.000 1.125 125 A CA -0.687 51.310 52.037 -0.067 0.000 0.799 125 A CB 1.128 20.096 19.000 -0.054 0.000 1.293 125 A HN 0.063 nan 8.150 nan 0.000 0.452 126 R N -0.336 120.139 120.500 -0.042 0.000 2.808 126 R HA 0.738 5.074 4.340 -0.007 0.000 0.272 126 R C -0.957 175.333 176.300 -0.016 0.000 0.995 126 R CA -0.833 55.246 56.100 -0.035 0.000 0.917 126 R CB 2.608 32.893 30.300 -0.025 0.000 1.217 126 R HN 0.764 nan 8.270 nan 0.000 0.471 127 R N 1.075 121.567 120.500 -0.012 0.000 2.548 127 R HA 0.284 4.620 4.340 -0.007 0.000 0.280 127 R C -0.939 175.362 176.300 0.002 0.000 1.061 127 R CA -0.758 55.344 56.100 0.003 0.000 0.915 127 R CB 1.724 32.033 30.300 0.016 0.000 1.210 127 R HN 0.545 nan 8.270 nan 0.000 0.442 128 R N 1.744 122.247 120.500 0.005 0.000 2.585 128 R HA -0.025 4.311 4.340 -0.007 0.000 0.275 128 R C 1.460 177.760 176.300 0.000 0.000 1.018 128 R CA 0.313 56.414 56.100 0.001 0.000 1.072 128 R CB 0.642 30.943 30.300 0.003 0.000 0.953 128 R HN 0.536 nan 8.270 nan 0.000 0.419 129 V N 0.593 120.500 119.914 -0.011 0.000 3.217 129 V HA 0.082 4.198 4.120 -0.007 0.000 0.264 129 V C 1.157 177.228 176.094 -0.038 0.000 1.135 129 V CA 1.733 64.028 62.300 -0.008 0.000 1.142 129 V CB 0.158 31.966 31.823 -0.026 0.000 0.754 129 V HN 0.869 nan 8.190 nan 0.000 0.484 130 G N 0.028 108.791 108.800 -0.062 0.000 3.453 130 G HA2 0.377 4.333 3.960 -0.007 0.000 0.263 130 G HA3 0.377 4.333 3.960 -0.007 0.000 0.263 130 G C 0.320 175.191 174.900 -0.049 0.000 1.060 130 G CA -0.478 44.558 45.100 -0.106 0.000 0.793 130 G HN 0.453 nan 8.290 nan 0.000 0.532 131 L N 1.080 122.294 121.223 -0.014 0.000 2.525 131 L HA 0.126 4.462 4.340 -0.007 0.000 0.278 131 L C 0.963 177.837 176.870 0.007 0.000 1.218 131 L CA 0.015 54.857 54.840 0.003 0.000 0.878 131 L CB 0.639 42.706 42.059 0.013 0.000 1.127 131 L HN 0.060 nan 8.230 nan 0.000 0.492 132 K N 2.477 122.885 120.400 0.012 0.000 2.382 132 K HA 0.325 4.641 4.320 -0.007 0.000 0.275 132 K C 0.004 176.612 176.600 0.014 0.000 1.009 132 K CA -0.509 55.789 56.287 0.020 0.000 0.970 132 K CB 0.882 33.396 32.500 0.025 0.000 0.934 132 K HN 0.688 nan 8.250 nan 0.000 0.479 133 A N 5.364 128.193 122.820 0.016 0.000 2.520 133 A HA 0.177 4.493 4.320 -0.007 0.000 0.235 133 A C -2.133 175.443 177.584 -0.013 0.000 1.065 133 A CA -0.964 51.077 52.037 0.006 0.000 0.764 133 A CB -0.507 18.499 19.000 0.010 0.000 1.002 133 A HN 0.601 nan 8.150 nan 0.000 0.502 134 P HA 0.180 nan 4.420 nan 0.000 0.266 134 P C 0.818 178.073 177.300 -0.075 0.000 1.193 134 P CA 0.718 63.770 63.100 -0.080 0.000 0.770 134 P CB 0.503 32.132 31.700 -0.118 0.000 0.836 135 G N 1.363 110.108 108.800 -0.092 0.000 2.485 135 G HA2 0.099 4.054 3.960 -0.007 0.000 0.260 135 G HA3 0.099 4.054 3.960 -0.007 0.000 0.260 135 G C 1.071 175.920 174.900 -0.084 0.000 1.459 135 G CA -0.507 44.552 45.100 -0.069 0.000 1.060 135 G HN 0.411 nan 8.290 nan 0.000 0.546 136 I N -0.079 120.455 120.570 -0.061 0.000 2.163 136 I HA -0.109 4.057 4.170 -0.007 0.000 0.240 136 I C 2.623 178.697 176.117 -0.072 0.000 1.081 136 I CA 0.641 61.911 61.300 -0.050 0.000 1.353 136 I CB -0.146 37.840 38.000 -0.023 0.000 1.054 136 I HN 0.229 nan 8.210 nan 0.000 0.407 137 I N 1.038 121.559 120.570 -0.081 0.000 2.226 137 I HA -0.160 4.006 4.170 -0.007 0.000 0.245 137 I C -0.303 175.727 176.117 -0.144 0.000 1.100 137 I CA 1.759 63.019 61.300 -0.067 0.000 1.374 137 I CB -2.636 35.355 38.000 -0.014 0.000 1.057 137 I HN 0.201 nan 8.210 nan 0.000 0.413 138 P HA -0.020 nan 4.420 nan 0.000 0.237 138 P C 0.354 177.483 177.300 -0.285 0.000 1.178 138 P CA 0.764 63.411 63.100 -0.754 0.000 0.766 138 P CB 0.086 31.011 31.700 -1.291 0.000 0.876 139 R N -0.287 120.123 120.500 -0.149 0.000 2.607 139 R HA 0.748 5.084 4.340 -0.007 0.000 0.261 139 R C -0.170 176.124 176.300 -0.010 0.000 1.051 139 R CA -0.850 55.213 56.100 -0.062 0.000 1.110 139 R CB 1.239 31.506 30.300 -0.054 0.000 1.158 139 R HN -0.014 nan 8.270 nan 0.000 0.543 140 I N -0.404 120.170 120.570 0.007 0.000 2.918 140 I HA 0.188 4.354 4.170 -0.007 0.000 0.301 140 I C -0.671 175.455 176.117 0.016 0.000 1.312 140 I CA -0.652 60.658 61.300 0.018 0.000 1.007 140 I CB 2.365 40.384 38.000 0.032 0.000 1.281 140 I HN 0.838 nan 8.210 nan 0.000 0.440 141 S N 4.912 120.621 115.700 0.014 0.000 2.558 141 S HA 0.206 4.672 4.470 -0.007 0.000 0.291 141 S C 0.172 174.779 174.600 0.013 0.000 1.306 141 S CA -0.537 57.670 58.200 0.012 0.000 1.056 141 S CB 0.649 63.855 63.200 0.010 0.000 0.836 141 S HN 0.808 nan 8.310 nan 0.000 0.504 142 V N 1.543 121.463 119.914 0.010 0.000 2.763 142 V HA 0.388 4.504 4.120 -0.007 0.000 0.306 142 V C 0.952 177.044 176.094 -0.004 0.000 1.059 142 V CA 0.165 62.468 62.300 0.005 0.000 1.138 142 V CB 0.163 31.987 31.823 0.001 0.000 0.940 142 V HN 1.167 nan 8.190 nan 0.000 0.489 143 R N 1.038 121.530 120.500 -0.014 0.000 2.540 143 R HA 0.368 4.704 4.340 -0.007 0.000 0.273 143 R C -0.119 176.155 176.300 -0.044 0.000 0.937 143 R CA -0.444 55.644 56.100 -0.020 0.000 1.127 143 R CB 0.284 30.579 30.300 -0.007 0.000 1.745 143 R HN 0.705 nan 8.270 nan 0.000 0.485 144 E N 3.068 123.225 120.200 -0.071 0.000 2.179 144 E HA 0.385 4.731 4.350 -0.007 0.000 0.275 144 E C -2.675 173.843 176.600 -0.138 0.000 0.945 144 E CA -2.536 53.788 56.400 -0.125 0.000 0.792 144 E CB 1.832 31.411 29.700 -0.200 0.000 1.125 144 E HN -0.066 nan 8.360 nan 0.000 0.397 145 P HA -0.026 nan 4.420 nan 0.000 0.267 145 P C -0.722 176.463 177.300 -0.193 0.000 1.205 145 P CA 0.081 63.099 63.100 -0.135 0.000 0.765 145 P CB 0.417 32.044 31.700 -0.121 0.000 0.828 146 M N 4.076 123.593 119.600 -0.139 0.000 2.055 146 M HA 0.148 4.623 4.480 -0.007 0.000 0.346 146 M C -0.642 175.606 176.300 -0.086 0.000 1.074 146 M CA -0.364 54.850 55.300 -0.142 0.000 1.009 146 M CB 0.313 32.856 32.600 -0.094 0.000 1.423 146 M HN 0.316 nan 8.290 nan 0.000 0.410 147 Q N 2.666 122.414 119.800 -0.087 0.000 2.279 147 Q HA 0.223 4.559 4.340 -0.007 0.000 0.256 147 Q C 1.196 177.230 176.000 0.057 0.000 0.937 147 Q CA 0.076 55.888 55.803 0.015 0.000 0.933 147 Q CB 1.103 29.906 28.738 0.109 0.000 1.189 147 Q HN 0.768 nan 8.270 nan 0.000 0.417 148 T N -1.694 112.888 114.554 0.046 0.000 3.054 148 T HA 0.123 4.469 4.350 -0.007 0.000 0.259 148 T C 1.244 175.978 174.700 0.057 0.000 1.092 148 T CA 0.604 62.733 62.100 0.049 0.000 1.121 148 T CB 0.105 68.993 68.868 0.033 0.000 0.912 148 T HN 0.833 nan 8.240 nan 0.000 0.489 149 G N 1.567 110.402 108.800 0.058 0.000 2.162 149 G HA2 -0.209 3.747 3.960 -0.007 0.000 0.260 149 G HA3 -0.209 3.747 3.960 -0.007 0.000 0.260 149 G C 0.024 174.941 174.900 0.029 0.000 0.976 149 G CA 0.187 45.313 45.100 0.043 0.000 0.655 149 G HN 0.676 nan 8.290 nan 0.000 0.533 150 I N 0.760 121.347 120.570 0.028 0.000 2.307 150 I HA 0.256 4.422 4.170 -0.007 0.000 0.289 150 I C 1.575 177.706 176.117 0.023 0.000 1.021 150 I CA -0.807 60.505 61.300 0.021 0.000 1.224 150 I CB 1.295 39.306 38.000 0.018 0.000 1.376 150 I HN -0.021 nan 8.210 nan 0.000 0.470 151 K N 4.239 124.652 120.400 0.021 0.000 2.059 151 K HA -0.259 4.057 4.320 -0.007 0.000 0.212 151 K C 2.071 178.686 176.600 0.025 0.000 1.050 151 K CA 2.042 58.344 56.287 0.025 0.000 0.927 151 K CB -0.173 32.342 32.500 0.025 0.000 0.714 151 K HN 0.803 nan 8.250 nan 0.000 0.447 152 A N 0.775 123.610 122.820 0.024 0.000 1.969 152 A HA -0.100 4.216 4.320 -0.007 0.000 0.218 152 A C 2.361 179.963 177.584 0.029 0.000 1.169 152 A CA 1.382 53.435 52.037 0.027 0.000 0.635 152 A CB -0.421 18.595 19.000 0.028 0.000 0.810 152 A HN 0.092 nan 8.150 nan 0.000 0.445 153 V N 0.329 120.259 119.914 0.027 0.000 2.302 153 V HA -0.155 3.961 4.120 -0.007 0.000 0.243 153 V C 2.037 178.146 176.094 0.025 0.000 1.036 153 V CA 2.039 64.355 62.300 0.027 0.000 1.020 153 V CB -0.760 31.078 31.823 0.026 0.000 0.657 153 V HN 0.448 nan 8.190 nan 0.000 0.453 154 D N 0.524 120.938 120.400 0.024 0.000 2.218 154 D HA -0.116 4.520 4.640 -0.007 0.000 0.204 154 D C 2.388 178.702 176.300 0.023 0.000 0.976 154 D CA 1.699 55.712 54.000 0.023 0.000 0.853 154 D CB -0.138 40.678 40.800 0.027 0.000 0.939 154 D HN 0.600 nan 8.370 nan 0.000 0.481 155 S N -0.303 115.413 115.700 0.026 0.000 2.371 155 S HA 0.024 4.489 4.470 -0.007 0.000 0.219 155 S C 2.051 176.666 174.600 0.025 0.000 1.040 155 S CA 0.274 58.490 58.200 0.026 0.000 0.958 155 S CB -0.440 62.777 63.200 0.028 0.000 0.860 155 S HN 0.190 nan 8.310 nan 0.000 0.487 156 L N 1.022 122.262 121.223 0.028 0.000 2.354 156 L HA 0.325 4.661 4.340 -0.007 0.000 0.212 156 L C 0.040 176.929 176.870 0.031 0.000 1.091 156 L CA 0.165 55.023 54.840 0.030 0.000 0.828 156 L CB 0.348 42.428 42.059 0.036 0.000 0.973 156 L HN 0.216 nan 8.230 nan 0.000 0.461 157 V N 0.036 119.968 119.914 0.029 0.000 2.468 157 V HA 0.256 4.372 4.120 -0.007 0.000 0.256 157 V C -2.470 173.636 176.094 0.021 0.000 0.998 157 V CA -1.274 61.044 62.300 0.029 0.000 1.114 157 V CB 0.079 31.924 31.823 0.036 0.000 1.378 157 V HN -0.009 nan 8.190 nan 0.000 0.573 158 P HA 0.326 nan 4.420 nan 0.000 0.271 158 P C -0.395 176.906 177.300 0.003 0.000 1.216 158 P CA 0.260 63.365 63.100 0.008 0.000 0.776 158 P CB 1.589 33.292 31.700 0.006 0.000 0.881 159 I N 1.888 122.455 120.570 -0.005 0.000 2.377 159 I HA 0.448 4.613 4.170 -0.007 0.000 0.293 159 I C 1.116 177.216 176.117 -0.027 0.000 0.987 159 I CA -0.510 60.784 61.300 -0.010 0.000 1.185 159 I CB 1.853 39.848 38.000 -0.008 0.000 1.341 159 I HN 0.329 nan 8.210 nan 0.000 0.455 160 G N 4.742 113.527 108.800 -0.024 0.000 2.434 160 G HA2 0.505 4.461 3.960 -0.007 0.000 0.330 160 G HA3 0.505 4.461 3.960 -0.007 0.000 0.330 160 G C -0.445 174.432 174.900 -0.038 0.000 1.155 160 G CA -0.805 44.273 45.100 -0.038 0.000 0.917 160 G HN 0.538 nan 8.290 nan 0.000 0.493 161 R N 0.110 120.575 120.500 -0.059 0.000 2.296 161 R HA 0.415 4.751 4.340 -0.007 0.000 0.323 161 R C 1.091 177.404 176.300 0.021 0.000 1.067 161 R CA 1.008 57.085 56.100 -0.038 0.000 0.946 161 R CB 0.761 30.992 30.300 -0.114 0.000 0.991 161 R HN 1.030 nan 8.270 nan 0.000 0.448 162 G N 1.952 110.773 108.800 0.036 0.000 2.211 162 G HA2 -0.271 3.685 3.960 -0.007 0.000 0.201 162 G HA3 -0.271 3.685 3.960 -0.007 0.000 0.201 162 G C 0.132 175.047 174.900 0.026 0.000 0.997 162 G CA -0.175 44.950 45.100 0.041 0.000 0.652 162 G HN 0.578 nan 8.290 nan 0.000 0.500 163 Q N 0.350 120.159 119.800 0.016 0.000 2.354 163 Q HA 0.652 4.988 4.340 -0.007 0.000 0.244 163 Q C -0.080 175.930 176.000 0.017 0.000 0.969 163 Q CA -0.423 55.388 55.803 0.013 0.000 0.885 163 Q CB 0.428 29.170 28.738 0.007 0.000 1.241 163 Q HN 0.296 nan 8.270 nan 0.000 0.461 164 R N 2.313 122.825 120.500 0.020 0.000 2.265 164 R HA 0.301 4.637 4.340 -0.007 0.000 0.328 164 R C -1.320 174.991 176.300 0.020 0.000 0.969 164 R CA -0.463 55.650 56.100 0.023 0.000 0.832 164 R CB 1.416 31.730 30.300 0.024 0.000 1.139 164 R HN 0.481 nan 8.270 nan 0.000 0.457 165 E N 2.992 123.203 120.200 0.018 0.000 2.220 165 E HA 0.241 4.586 4.350 -0.007 0.000 0.256 165 E C -1.442 175.171 176.600 0.021 0.000 0.881 165 E CA -0.902 55.511 56.400 0.020 0.000 0.766 165 E CB 0.852 30.563 29.700 0.018 0.000 1.187 165 E HN 0.359 nan 8.360 nan 0.000 0.419 166 L N 5.334 126.572 121.223 0.025 0.000 2.416 166 L HA 0.418 4.754 4.340 -0.007 0.000 0.272 166 L C -0.839 176.053 176.870 0.037 0.000 1.161 166 L CA 0.340 55.194 54.840 0.024 0.000 0.845 166 L CB 0.397 42.471 42.059 0.025 0.000 1.119 166 L HN 0.655 nan 8.230 nan 0.000 0.464 167 I N 6.983 127.571 120.570 0.029 0.000 2.355 167 I HA 0.419 4.585 4.170 -0.007 0.000 0.288 167 I C -0.409 175.731 176.117 0.037 0.000 0.999 167 I CA -0.216 61.104 61.300 0.033 0.000 1.163 167 I CB 1.303 39.314 38.000 0.018 0.000 1.316 167 I HN 0.567 nan 8.210 nan 0.000 0.454 168 I N 5.458 126.072 120.570 0.073 0.000 2.619 168 I HA 0.912 5.077 4.170 -0.007 0.000 0.292 168 I C -0.377 175.794 176.117 0.090 0.000 1.100 168 I CA 0.042 61.411 61.300 0.114 0.000 1.043 168 I CB 1.993 40.104 38.000 0.185 0.000 1.239 168 I HN 0.687 nan 8.210 nan 0.000 0.420 169 G N 4.816 113.639 108.800 0.038 0.000 2.316 169 G HA2 0.168 4.124 3.960 -0.007 0.000 0.296 169 G HA3 0.168 4.124 3.960 -0.007 0.000 0.296 169 G C -1.895 172.976 174.900 -0.048 0.000 1.399 169 G CA -0.828 44.215 45.100 -0.094 0.000 0.833 169 G HN 0.520 nan 8.290 nan 0.000 0.565 170 D N 0.333 120.688 120.400 -0.074 0.000 2.354 170 D HA 0.285 4.921 4.640 -0.007 0.000 0.238 170 D C 1.338 177.581 176.300 -0.096 0.000 1.250 170 D CA 0.099 54.068 54.000 -0.051 0.000 0.911 170 D CB 0.427 41.198 40.800 -0.049 0.000 1.163 170 D HN 0.696 nan 8.370 nan 0.000 0.456 171 R N 0.628 121.087 120.500 -0.069 0.000 2.638 171 R HA -0.033 4.302 4.340 -0.007 0.000 0.268 171 R C -0.088 176.114 176.300 -0.164 0.000 1.006 171 R CA -0.152 55.898 56.100 -0.084 0.000 1.088 171 R CB 0.059 30.333 30.300 -0.043 0.000 0.950 171 R HN 0.214 nan 8.270 nan 0.000 0.419 172 Q N 0.211 119.899 119.800 -0.188 0.000 2.451 172 Q HA -0.154 4.182 4.340 -0.007 0.000 0.305 172 Q C 0.093 175.656 176.000 -0.727 0.000 1.345 172 Q CA 1.713 57.328 55.803 -0.312 0.000 0.854 172 Q CB -1.692 26.928 28.738 -0.196 0.000 1.162 172 Q HN 1.011 nan 8.270 nan 0.000 0.440 173 T N -5.231 108.953 114.554 -0.616 0.000 3.054 173 T HA 0.452 4.797 4.350 -0.007 0.000 0.255 173 T C 1.151 175.560 174.700 -0.485 0.000 1.035 173 T CA 0.722 62.345 62.100 -0.794 0.000 0.941 173 T CB 1.073 69.692 68.868 -0.414 0.000 1.026 173 T HN 0.829 nan 8.240 nan 0.000 0.533 174 G N 1.780 110.406 108.800 -0.290 0.000 2.138 174 G HA2 -0.237 3.719 3.960 -0.007 0.000 0.193 174 G HA3 -0.237 3.719 3.960 -0.007 0.000 0.193 174 G C 0.739 175.622 174.900 -0.028 0.000 0.998 174 G CA 0.202 45.281 45.100 -0.034 0.000 0.668 174 G HN 0.503 nan 8.290 nan 0.000 0.516 175 K N -0.316 120.050 120.400 -0.057 0.000 2.002 175 K HA -0.041 4.274 4.320 -0.007 0.000 0.209 175 K C 2.555 179.167 176.600 0.020 0.000 1.048 175 K CA 1.830 58.103 56.287 -0.023 0.000 0.930 175 K CB -0.328 32.153 32.500 -0.032 0.000 0.714 175 K HN 0.293 nan 8.250 nan 0.000 0.438 176 T N 1.063 115.641 114.554 0.040 0.000 2.788 176 T HA -0.102 4.244 4.350 -0.007 0.000 0.268 176 T C 2.077 176.824 174.700 0.078 0.000 1.044 176 T CA 1.466 63.624 62.100 0.097 0.000 1.139 176 T CB -0.186 68.756 68.868 0.123 0.000 0.867 176 T HN 0.153 nan 8.240 nan 0.000 0.454 177 S N 1.359 117.083 115.700 0.040 0.000 2.374 177 S HA -0.091 4.375 4.470 -0.007 0.000 0.227 177 S C 2.023 176.629 174.600 0.011 0.000 1.037 177 S CA 0.827 59.032 58.200 0.008 0.000 1.024 177 S CB -0.409 62.772 63.200 -0.032 0.000 0.861 177 S HN 0.342 nan 8.310 nan 0.000 0.456 178 I N 2.049 122.632 120.570 0.020 0.000 2.118 178 I HA -0.228 3.938 4.170 -0.007 0.000 0.241 178 I C 2.761 178.904 176.117 0.044 0.000 1.070 178 I CA 1.601 62.916 61.300 0.025 0.000 1.327 178 I CB -1.786 36.228 38.000 0.024 0.000 1.034 178 I HN 0.274 nan 8.210 nan 0.000 0.405 179 A N 0.827 123.686 122.820 0.065 0.000 1.933 179 A HA -0.156 4.159 4.320 -0.007 0.000 0.218 179 A C 2.200 179.842 177.584 0.097 0.000 1.175 179 A CA 1.294 53.387 52.037 0.094 0.000 0.628 179 A CB -0.493 18.597 19.000 0.151 0.000 0.814 179 A HN 0.295 nan 8.150 nan 0.000 0.444 180 I N 0.351 120.970 120.570 0.082 0.000 2.286 180 I HA -0.136 4.030 4.170 -0.007 0.000 0.245 180 I C 1.732 177.903 176.117 0.091 0.000 1.104 180 I CA 1.347 62.687 61.300 0.065 0.000 1.397 180 I CB -1.600 36.442 38.000 0.070 0.000 1.072 180 I HN 0.231 nan 8.210 nan 0.000 0.417 181 D N 0.629 121.076 120.400 0.078 0.000 2.117 181 D HA -0.143 4.493 4.640 -0.007 0.000 0.197 181 D C 2.203 178.548 176.300 0.075 0.000 0.987 181 D CA 1.511 55.556 54.000 0.074 0.000 0.829 181 D CB -0.185 40.632 40.800 0.028 0.000 0.961 181 D HN 0.217 nan 8.370 nan 0.000 0.460 182 T N 0.530 115.125 114.554 0.068 0.000 2.684 182 T HA -0.124 4.222 4.350 -0.007 0.000 0.267 182 T C 2.146 176.903 174.700 0.095 0.000 1.036 182 T CA 0.762 62.904 62.100 0.071 0.000 1.148 182 T CB -0.273 68.628 68.868 0.055 0.000 0.863 182 T HN 0.167 nan 8.240 nan 0.000 0.436 183 I N 0.490 121.124 120.570 0.108 0.000 2.179 183 I HA -0.129 4.037 4.170 -0.007 0.000 0.242 183 I C 2.273 178.521 176.117 0.219 0.000 1.088 183 I CA 1.300 62.696 61.300 0.159 0.000 1.357 183 I CB -0.392 37.679 38.000 0.119 0.000 1.051 183 I HN 0.218 nan 8.210 nan 0.000 0.409 184 I N 0.738 121.396 120.570 0.146 0.000 2.286 184 I HA -0.316 3.850 4.170 -0.007 0.000 0.248 184 I C 2.234 178.429 176.117 0.131 0.000 1.115 184 I CA 1.464 62.847 61.300 0.139 0.000 1.392 184 I CB -0.584 37.477 38.000 0.102 0.000 1.065 184 I HN 0.316 nan 8.210 nan 0.000 0.418 185 N N 0.711 119.469 118.700 0.097 0.000 2.272 185 N HA -0.217 4.518 4.740 -0.007 0.000 0.185 185 N C 1.753 177.277 175.510 0.022 0.000 1.014 185 N CA 1.168 54.249 53.050 0.052 0.000 0.870 185 N CB 0.047 38.583 38.487 0.083 0.000 0.975 185 N HN 0.241 nan 8.380 nan 0.000 0.433 186 Q N 0.230 120.072 119.800 0.069 0.000 2.436 186 Q HA -0.049 4.287 4.340 -0.007 0.000 0.209 186 Q C 1.611 177.441 176.000 -0.284 0.000 0.965 186 Q CA 0.474 56.271 55.803 -0.010 0.000 0.910 186 Q CB -0.171 28.444 28.738 -0.205 0.000 0.980 186 Q HN 0.505 nan 8.270 nan 0.000 0.491 187 K N 1.579 121.890 120.400 -0.149 0.000 2.074 187 K HA -0.206 4.109 4.320 -0.007 0.000 0.209 187 K C 2.004 178.472 176.600 -0.219 0.000 1.048 187 K CA 1.497 57.734 56.287 -0.083 0.000 0.926 187 K CB 0.059 32.621 32.500 0.103 0.000 0.713 187 K HN 0.259 nan 8.250 nan 0.000 0.444 188 R N -0.402 119.865 120.500 -0.389 0.000 2.091 188 R HA -0.166 4.170 4.340 -0.007 0.000 0.238 188 R C 2.067 178.056 176.300 -0.518 0.000 1.136 188 R CA 1.912 57.697 56.100 -0.525 0.000 0.959 188 R CB -0.892 28.957 30.300 -0.752 0.000 0.856 188 R HN 0.188 nan 8.270 nan 0.000 0.437 189 F N 1.670 121.524 119.950 -0.160 0.000 2.187 189 F HA 0.077 4.600 4.527 -0.007 0.000 0.295 189 F C 2.076 177.756 175.800 -0.200 0.000 1.091 189 F CA 0.473 58.368 58.000 -0.173 0.000 1.308 189 F CB -0.447 38.430 39.000 -0.205 0.000 1.030 189 F HN -0.042 nan 8.300 nan 0.000 0.487 190 N N 0.106 118.728 118.700 -0.131 0.000 2.309 190 N HA -0.135 4.601 4.740 -0.007 0.000 0.182 190 N C 0.926 176.390 175.510 -0.078 0.000 1.018 190 N CA 1.129 54.053 53.050 -0.210 0.000 0.876 190 N CB -0.537 37.647 38.487 -0.506 0.000 0.972 190 N HN 0.216 nan 8.380 nan 0.000 0.434 191 D N 0.039 120.399 120.400 -0.067 0.000 2.363 191 D HA 0.072 4.708 4.640 -0.007 0.000 0.226 191 D C 1.124 177.411 176.300 -0.022 0.000 1.020 191 D CA 0.199 54.184 54.000 -0.026 0.000 0.892 191 D CB -0.165 40.614 40.800 -0.035 0.000 0.900 191 D HN 0.186 nan 8.370 nan 0.000 0.531 192 G N -0.482 108.306 108.800 -0.020 0.000 2.531 192 G HA2 0.329 4.285 3.960 -0.007 0.000 0.281 192 G HA3 0.329 4.285 3.960 -0.007 0.000 0.281 192 G C 0.916 175.827 174.900 0.018 0.000 1.382 192 G CA 0.276 45.376 45.100 -0.000 0.000 1.045 192 G HN 0.157 nan 8.290 nan 0.000 0.533 193 T N -3.379 111.190 114.554 0.025 0.000 2.975 193 T HA 0.112 4.458 4.350 -0.007 0.000 0.261 193 T C 0.361 175.085 174.700 0.040 0.000 0.984 193 T CA 0.252 62.373 62.100 0.035 0.000 0.911 193 T CB 0.307 69.194 68.868 0.031 0.000 1.127 193 T HN 0.314 nan 8.240 nan 0.000 0.514 194 D N 2.769 123.190 120.400 0.035 0.000 2.359 194 D HA 0.052 4.688 4.640 -0.007 0.000 0.273 194 D C 1.141 177.466 176.300 0.041 0.000 1.362 194 D CA 0.085 54.105 54.000 0.035 0.000 1.010 194 D CB 0.480 41.298 40.800 0.030 0.000 1.090 194 D HN 0.192 nan 8.370 nan 0.000 0.521 195 E N 2.707 122.942 120.200 0.058 0.000 2.418 195 E HA -0.107 4.239 4.350 -0.007 0.000 0.197 195 E C 1.191 177.852 176.600 0.101 0.000 1.026 195 E CA 0.543 56.996 56.400 0.089 0.000 0.862 195 E CB 0.282 30.047 29.700 0.109 0.000 0.799 195 E HN 0.588 nan 8.360 nan 0.000 0.518 196 K N 0.185 120.627 120.400 0.069 0.000 2.305 196 K HA 0.024 4.340 4.320 -0.007 0.000 0.199 196 K C 1.787 178.365 176.600 -0.037 0.000 1.047 196 K CA 0.470 56.804 56.287 0.078 0.000 0.976 196 K CB 0.277 32.805 32.500 0.046 0.000 0.765 196 K HN -0.117 nan 8.250 nan 0.000 0.474 197 K N 1.135 121.488 120.400 -0.078 0.000 2.379 197 K HA 0.076 4.391 4.320 -0.007 0.000 0.194 197 K C 0.244 176.691 176.600 -0.255 0.000 1.031 197 K CA 0.243 56.402 56.287 -0.214 0.000 1.037 197 K CB 0.379 32.812 32.500 -0.111 0.000 0.824 197 K HN 0.112 nan 8.250 nan 0.000 0.516 198 K N 1.138 121.459 120.400 -0.131 0.000 2.258 198 K HA 0.155 4.471 4.320 -0.007 0.000 0.264 198 K C -0.407 176.001 176.600 -0.318 0.000 1.007 198 K CA -0.213 55.937 56.287 -0.229 0.000 0.941 198 K CB 0.599 32.970 32.500 -0.216 0.000 0.966 198 K HN -0.158 nan 8.250 nan 0.000 0.480 199 L N 3.047 123.956 121.223 -0.523 0.000 2.541 199 L HA 0.274 4.609 4.340 -0.007 0.000 0.266 199 L C -1.696 174.816 176.870 -0.596 0.000 0.966 199 L CA -0.355 54.233 54.840 -0.420 0.000 0.871 199 L CB 0.895 42.786 42.059 -0.281 0.000 1.232 199 L HN 0.452 nan 8.230 nan 0.000 0.408 200 Y N 3.109 123.247 120.300 -0.269 0.000 2.304 200 Y HA 0.507 5.053 4.550 -0.007 0.000 0.328 200 Y C 0.437 176.219 175.900 -0.197 0.000 1.123 200 Y CA -0.114 57.788 58.100 -0.330 0.000 1.218 200 Y CB 1.094 38.996 38.460 -0.931 0.000 1.207 200 Y HN 0.496 nan 8.280 nan 0.000 0.495 201 C N 4.143 123.509 119.300 0.111 0.000 2.435 201 C HA 0.735 5.191 4.460 -0.007 0.000 0.333 201 C C -0.368 174.678 174.990 0.093 0.000 1.202 201 C CA -1.002 58.077 59.018 0.100 0.000 1.830 201 C CB 0.398 28.242 27.740 0.173 0.000 2.326 201 C HN 0.598 nan 8.230 nan 0.000 0.507 202 I N 2.099 122.705 120.570 0.060 0.000 2.478 202 I HA 0.301 4.466 4.170 -0.007 0.000 0.287 202 I C -0.908 175.232 176.117 0.039 0.000 1.042 202 I CA -0.285 61.047 61.300 0.054 0.000 1.067 202 I CB 1.028 39.043 38.000 0.024 0.000 1.233 202 I HN 0.626 nan 8.210 nan 0.000 0.431 203 Y N 6.749 127.019 120.300 -0.050 0.000 2.356 203 Y HA 0.685 5.231 4.550 -0.007 0.000 0.334 203 Y C -0.909 174.962 175.900 -0.048 0.000 0.958 203 Y CA -0.833 57.230 58.100 -0.060 0.000 1.196 203 Y CB 1.240 39.681 38.460 -0.032 0.000 1.137 203 Y HN 0.303 nan 8.280 nan 0.000 0.485 204 V N 6.584 126.251 119.914 -0.411 0.000 2.333 204 V HA 0.584 4.700 4.120 -0.007 0.000 0.274 204 V C 0.094 175.946 176.094 -0.403 0.000 1.028 204 V CA -0.621 61.522 62.300 -0.262 0.000 0.851 204 V CB 0.715 32.472 31.823 -0.109 0.000 1.000 204 V HN 0.917 nan 8.190 nan 0.000 0.456 205 A N 6.987 129.700 122.820 -0.178 0.000 2.269 205 A HA 0.810 5.126 4.320 -0.007 0.000 0.302 205 A C -0.547 177.024 177.584 -0.022 0.000 1.266 205 A CA -0.244 51.749 52.037 -0.072 0.000 0.894 205 A CB -0.080 19.009 19.000 0.147 0.000 1.147 205 A HN 0.759 nan 8.150 nan 0.000 0.537 206 I N 2.167 122.722 120.570 -0.026 0.000 2.411 206 I HA 0.551 4.716 4.170 -0.007 0.000 0.284 206 I C 1.107 177.245 176.117 0.034 0.000 1.012 206 I CA 0.433 61.739 61.300 0.010 0.000 1.119 206 I CB 1.713 39.713 38.000 0.000 0.000 1.261 206 I HN 0.957 nan 8.210 nan 0.000 0.448 207 G N 3.558 112.389 108.800 0.051 0.000 2.184 207 G HA2 -0.244 3.712 3.960 -0.007 0.000 0.264 207 G HA3 -0.244 3.712 3.960 -0.007 0.000 0.264 207 G C 0.352 175.284 174.900 0.053 0.000 0.975 207 G CA -0.152 44.982 45.100 0.057 0.000 0.642 207 G HN 0.595 nan 8.290 nan 0.000 0.536 208 Q N 0.063 119.896 119.800 0.056 0.000 2.535 208 Q HA 0.406 4.742 4.340 -0.007 0.000 0.228 208 Q C 0.463 176.497 176.000 0.057 0.000 1.062 208 Q CA 0.040 55.880 55.803 0.062 0.000 0.967 208 Q CB 0.586 29.375 28.738 0.086 0.000 1.273 208 Q HN 0.402 nan 8.270 nan 0.000 0.554 209 K N 0.935 121.366 120.400 0.052 0.000 2.382 209 K HA -0.015 4.301 4.320 -0.007 0.000 0.275 209 K C 0.991 177.620 176.600 0.048 0.000 1.009 209 K CA 0.035 56.349 56.287 0.045 0.000 0.970 209 K CB 0.567 33.090 32.500 0.039 0.000 0.934 209 K HN 0.468 nan 8.250 nan 0.000 0.479 210 R N 1.650 122.175 120.500 0.041 0.000 2.120 210 R HA -0.162 4.174 4.340 -0.007 0.000 0.234 210 R C 1.847 178.166 176.300 0.031 0.000 1.123 210 R CA 2.054 58.178 56.100 0.039 0.000 0.975 210 R CB -0.051 30.269 30.300 0.033 0.000 0.866 210 R HN 0.805 nan 8.270 nan 0.000 0.446 211 S N -0.783 114.933 115.700 0.027 0.000 2.382 211 S HA -0.121 4.345 4.470 -0.007 0.000 0.228 211 S C 1.822 176.433 174.600 0.019 0.000 1.027 211 S CA 1.634 59.846 58.200 0.019 0.000 0.991 211 S CB -0.503 62.708 63.200 0.018 0.000 0.823 211 S HN 0.322 nan 8.310 nan 0.000 0.469 212 T N 2.488 117.059 114.554 0.029 0.000 2.746 212 T HA -0.032 4.314 4.350 -0.007 0.000 0.267 212 T C 1.937 176.650 174.700 0.022 0.000 1.039 212 T CA 1.489 63.608 62.100 0.032 0.000 1.142 212 T CB -0.643 68.256 68.868 0.051 0.000 0.866 212 T HN 0.320 nan 8.240 nan 0.000 0.444 213 V N 1.824 121.761 119.914 0.039 0.000 2.307 213 V HA -0.140 3.976 4.120 -0.007 0.000 0.245 213 V C 2.945 179.034 176.094 -0.008 0.000 1.045 213 V CA 1.614 63.934 62.300 0.034 0.000 1.024 213 V CB -1.318 30.551 31.823 0.076 0.000 0.651 213 V HN 0.528 nan 8.190 nan 0.000 0.449 214 A N -0.622 122.198 122.820 -0.001 0.000 1.908 214 A HA -0.309 4.007 4.320 -0.007 0.000 0.218 214 A C 2.190 179.756 177.584 -0.031 0.000 1.181 214 A CA 2.112 54.141 52.037 -0.014 0.000 0.627 214 A CB -0.524 18.473 19.000 -0.005 0.000 0.818 214 A HN 0.612 nan 8.150 nan 0.000 0.445 215 Q N -0.840 118.944 119.800 -0.026 0.000 2.119 215 Q HA -0.084 4.252 4.340 -0.007 0.000 0.201 215 Q C 2.115 178.075 176.000 -0.065 0.000 0.972 215 Q CA 1.204 56.985 55.803 -0.037 0.000 0.847 215 Q CB -0.245 28.483 28.738 -0.017 0.000 0.903 215 Q HN 0.638 nan 8.270 nan 0.000 0.433 216 L N 0.795 121.971 121.223 -0.078 0.000 2.056 216 L HA -0.098 4.238 4.340 -0.007 0.000 0.207 216 L C 2.235 179.012 176.870 -0.156 0.000 1.078 216 L CA 1.836 56.594 54.840 -0.136 0.000 0.749 216 L CB -0.859 41.076 42.059 -0.207 0.000 0.901 216 L HN 0.289 nan 8.230 nan 0.000 0.433 217 V N -0.747 119.093 119.914 -0.123 0.000 2.667 217 V HA -0.190 3.926 4.120 -0.007 0.000 0.252 217 V C 2.634 178.665 176.094 -0.105 0.000 1.065 217 V CA 1.793 64.024 62.300 -0.114 0.000 1.083 217 V CB -0.569 31.207 31.823 -0.078 0.000 0.692 217 V HN 0.480 nan 8.190 nan 0.000 0.468 218 K N 1.689 122.033 120.400 -0.092 0.000 2.026 218 K HA -0.203 4.113 4.320 -0.007 0.000 0.208 218 K C 2.317 178.844 176.600 -0.121 0.000 1.048 218 K CA 2.323 58.555 56.287 -0.091 0.000 0.929 218 K CB -0.677 31.779 32.500 -0.074 0.000 0.713 218 K HN 0.473 nan 8.250 nan 0.000 0.439 219 R N 0.720 121.132 120.500 -0.146 0.000 2.083 219 R HA -0.031 4.305 4.340 -0.007 0.000 0.237 219 R C 2.124 178.310 176.300 -0.191 0.000 1.137 219 R CA 1.931 57.907 56.100 -0.206 0.000 0.951 219 R CB -0.812 29.350 30.300 -0.229 0.000 0.851 219 R HN 0.395 nan 8.270 nan 0.000 0.434 220 L N -0.457 120.667 121.223 -0.165 0.000 2.093 220 L HA -0.103 4.232 4.340 -0.007 0.000 0.208 220 L C 2.199 178.973 176.870 -0.160 0.000 1.085 220 L CA 1.766 56.507 54.840 -0.165 0.000 0.755 220 L CB -0.665 41.286 42.059 -0.179 0.000 0.904 220 L HN 0.295 nan 8.230 nan 0.000 0.435 221 T N -0.812 113.660 114.554 -0.137 0.000 2.674 221 T HA -0.183 4.163 4.350 -0.007 0.000 0.265 221 T C 1.441 176.078 174.700 -0.105 0.000 1.039 221 T CA 1.558 63.590 62.100 -0.114 0.000 1.150 221 T CB -0.272 68.543 68.868 -0.090 0.000 0.864 221 T HN 0.297 nan 8.240 nan 0.000 0.427 222 D N 1.632 121.966 120.400 -0.110 0.000 2.116 222 D HA -0.062 4.574 4.640 -0.007 0.000 0.193 222 D C 2.186 178.426 176.300 -0.100 0.000 0.998 222 D CA 1.360 55.297 54.000 -0.105 0.000 0.836 222 D CB -0.512 40.212 40.800 -0.127 0.000 0.951 222 D HN 0.435 nan 8.370 nan 0.000 0.449 223 A N 0.266 123.017 122.820 -0.115 0.000 2.209 223 A HA -0.093 4.223 4.320 -0.007 0.000 0.212 223 A C 0.666 178.211 177.584 -0.065 0.000 1.158 223 A CA 1.074 53.060 52.037 -0.085 0.000 0.742 223 A CB -0.217 18.733 19.000 -0.082 0.000 0.790 223 A HN 0.165 nan 8.150 nan 0.000 0.472 224 D N -3.356 116.992 120.400 -0.086 0.000 2.837 224 D HA -0.207 4.428 4.640 -0.007 0.000 0.230 224 D C 0.728 176.942 176.300 -0.144 0.000 1.152 224 D CA 1.097 55.047 54.000 -0.083 0.000 0.736 224 D CB -1.292 39.489 40.800 -0.032 0.000 1.084 224 D HN 0.530 nan 8.370 nan 0.000 0.429 225 A N -0.862 121.801 122.820 -0.262 0.000 2.169 225 A HA 0.173 4.489 4.320 -0.007 0.000 0.210 225 A C 1.917 178.989 177.584 -0.853 0.000 1.168 225 A CA 0.933 52.589 52.037 -0.636 0.000 0.813 225 A CB -0.088 18.727 19.000 -0.307 0.000 0.861 225 A HN 0.304 nan 8.150 nan 0.000 0.481 226 M N 1.223 120.568 119.600 -0.425 0.000 2.374 226 M HA -0.098 4.377 4.480 -0.007 0.000 0.264 226 M C 1.935 178.083 176.300 -0.253 0.000 1.067 226 M CA 1.760 56.884 55.300 -0.294 0.000 1.103 226 M CB -0.447 32.051 32.600 -0.169 0.000 1.402 226 M HN 0.502 nan 8.290 nan 0.000 0.444 227 K N -0.349 119.898 120.400 -0.254 0.000 2.280 227 K HA -0.176 4.140 4.320 -0.007 0.000 0.202 227 K C 0.527 177.149 176.600 0.037 0.000 1.047 227 K CA 1.654 57.895 56.287 -0.077 0.000 0.942 227 K CB -0.722 31.778 32.500 0.000 0.000 0.739 227 K HN 0.605 nan 8.250 nan 0.000 0.457 228 Y N -0.112 120.230 120.300 0.071 0.000 2.696 228 Y HA 0.472 5.018 4.550 -0.007 0.000 0.260 228 Y C -0.629 175.328 175.900 0.096 0.000 1.165 228 Y CA -1.132 57.042 58.100 0.124 0.000 1.189 228 Y CB 0.022 38.506 38.460 0.040 0.000 1.180 228 Y HN -0.219 nan 8.280 nan 0.000 0.538 229 T N 2.785 117.352 114.554 0.022 0.000 2.848 229 T HA 0.604 4.950 4.350 -0.007 0.000 0.285 229 T C -0.526 174.207 174.700 0.055 0.000 0.995 229 T CA -0.433 61.689 62.100 0.037 0.000 0.970 229 T CB 1.782 70.601 68.868 -0.081 0.000 0.976 229 T HN 0.170 nan 8.240 nan 0.000 0.441 230 I N 2.338 122.964 120.570 0.093 0.000 2.377 230 I HA 0.516 4.681 4.170 -0.007 0.000 0.293 230 I C -0.481 175.687 176.117 0.086 0.000 0.987 230 I CA -1.110 60.242 61.300 0.085 0.000 1.185 230 I CB 1.671 39.738 38.000 0.111 0.000 1.341 230 I HN 0.223 nan 8.210 nan 0.000 0.455 231 V N 7.086 127.044 119.914 0.074 0.000 2.357 231 V HA 0.320 4.436 4.120 -0.007 0.000 0.284 231 V C 0.002 176.145 176.094 0.082 0.000 1.018 231 V CA -0.639 61.727 62.300 0.109 0.000 0.841 231 V CB 1.818 33.697 31.823 0.093 0.000 0.991 231 V HN 0.419 nan 8.190 nan 0.000 0.437 232 V N 4.061 124.020 119.914 0.075 0.000 2.427 232 V HA 0.569 4.684 4.120 -0.007 0.000 0.286 232 V C 0.251 176.374 176.094 0.049 0.000 1.034 232 V CA -0.159 62.166 62.300 0.042 0.000 0.893 232 V CB 1.750 33.582 31.823 0.016 0.000 0.982 232 V HN 0.830 nan 8.190 nan 0.000 0.452 233 S N 3.728 119.454 115.700 0.045 0.000 2.756 233 S HA 0.769 5.235 4.470 -0.007 0.000 0.303 233 S C -0.459 174.167 174.600 0.043 0.000 1.135 233 S CA -0.128 58.104 58.200 0.054 0.000 1.066 233 S CB 1.054 64.293 63.200 0.066 0.000 1.008 233 S HN 1.139 nan 8.310 nan 0.000 0.482 234 A N 4.278 127.124 122.820 0.044 0.000 2.545 234 A HA 0.661 4.977 4.320 -0.007 0.000 0.300 234 A C 0.285 177.903 177.584 0.057 0.000 1.252 234 A CA -0.618 51.451 52.037 0.052 0.000 0.753 234 A CB 0.379 19.413 19.000 0.057 0.000 1.144 234 A HN 0.821 nan 8.150 nan 0.000 0.457 235 T N -1.110 113.478 114.554 0.057 0.000 2.893 235 T HA 0.630 4.975 4.350 -0.007 0.000 0.279 235 T C 1.581 176.314 174.700 0.055 0.000 0.991 235 T CA 0.040 62.174 62.100 0.056 0.000 0.950 235 T CB 1.030 69.931 68.868 0.054 0.000 1.223 235 T HN 1.100 nan 8.240 nan 0.000 0.585 236 A N 0.702 123.552 122.820 0.051 0.000 2.032 236 A HA -0.070 4.245 4.320 -0.007 0.000 0.221 236 A C 2.327 179.937 177.584 0.044 0.000 1.165 236 A CA 2.110 54.175 52.037 0.047 0.000 0.645 236 A CB -1.330 17.695 19.000 0.042 0.000 0.807 236 A HN 1.088 nan 8.150 nan 0.000 0.453 237 S N -1.049 114.676 115.700 0.041 0.000 2.540 237 S HA 0.126 4.592 4.470 -0.007 0.000 0.218 237 S C -0.163 174.462 174.600 0.042 0.000 0.977 237 S CA -0.376 57.846 58.200 0.037 0.000 0.918 237 S CB -0.085 63.133 63.200 0.030 0.000 0.806 237 S HN 0.363 nan 8.310 nan 0.000 0.496 238 D N 3.050 123.482 120.400 0.053 0.000 2.350 238 D HA 0.501 5.137 4.640 -0.007 0.000 0.249 238 D C 0.382 176.727 176.300 0.074 0.000 1.119 238 D CA 0.164 54.203 54.000 0.065 0.000 0.886 238 D CB 1.476 42.320 40.800 0.073 0.000 1.195 238 D HN 0.454 nan 8.370 nan 0.000 0.437 239 A N 2.033 124.900 122.820 0.078 0.000 2.587 239 A HA 0.221 4.537 4.320 -0.007 0.000 0.233 239 A C 1.534 179.187 177.584 0.115 0.000 1.049 239 A CA 0.532 52.617 52.037 0.080 0.000 0.754 239 A CB 0.179 19.225 19.000 0.077 0.000 0.977 239 A HN 0.674 nan 8.150 nan 0.000 0.509 240 A N 3.861 126.740 122.820 0.098 0.000 1.903 240 A HA -0.133 4.183 4.320 -0.007 0.000 0.219 240 A C -0.057 177.658 177.584 0.218 0.000 1.191 240 A CA 2.269 54.384 52.037 0.130 0.000 0.638 240 A CB -1.776 17.272 19.000 0.080 0.000 0.823 240 A HN 0.666 nan 8.150 nan 0.000 0.451 241 P HA -0.121 nan 4.420 nan 0.000 0.218 241 P C 1.379 179.024 177.300 0.575 0.000 1.148 241 P CA 0.839 64.177 63.100 0.398 0.000 0.822 241 P CB -0.111 31.726 31.700 0.227 0.000 0.784 242 L N -1.052 120.405 121.223 0.391 0.000 2.056 242 L HA -0.189 4.147 4.340 -0.007 0.000 0.207 242 L C 2.629 179.613 176.870 0.191 0.000 1.078 242 L CA 1.536 56.536 54.840 0.267 0.000 0.749 242 L CB -0.923 41.244 42.059 0.180 0.000 0.901 242 L HN -0.008 nan 8.230 nan 0.000 0.433 243 Q N -0.989 118.928 119.800 0.194 0.000 2.084 243 Q HA -0.274 4.062 4.340 -0.007 0.000 0.202 243 Q C 2.121 178.234 176.000 0.189 0.000 0.978 243 Q CA 2.060 57.956 55.803 0.154 0.000 0.844 243 Q CB -0.470 28.355 28.738 0.145 0.000 0.898 243 Q HN 0.482 nan 8.270 nan 0.000 0.426 244 Y N 1.598 121.999 120.300 0.168 0.000 2.081 244 Y HA -0.305 4.244 4.550 -0.001 0.000 0.280 244 Y C 2.028 178.070 175.900 0.238 0.000 1.163 244 Y CA 1.671 59.901 58.100 0.217 0.000 1.135 244 Y CB -0.419 38.223 38.460 0.304 0.000 0.970 244 Y HN 0.139 nan 8.280 nan 0.000 0.498 245 L N 0.919 122.179 121.223 0.062 0.000 2.093 245 L HA 0.031 4.367 4.340 -0.007 0.000 0.208 245 L C 2.501 179.337 176.870 -0.057 0.000 1.085 245 L CA 1.939 56.737 54.840 -0.070 0.000 0.755 245 L CB -1.389 40.614 42.059 -0.092 0.000 0.904 245 L HN 0.321 nan 8.230 nan 0.000 0.435 246 A N 0.370 123.159 122.820 -0.052 0.000 1.903 246 A HA -0.181 4.135 4.320 -0.007 0.000 0.219 246 A C 0.130 177.663 177.584 -0.084 0.000 1.191 246 A CA 2.251 54.256 52.037 -0.054 0.000 0.638 246 A CB -2.171 16.817 19.000 -0.019 0.000 0.823 246 A HN 0.452 nan 8.150 nan 0.000 0.451 247 P HA -0.174 nan 4.420 nan 0.000 0.215 247 P C 0.979 178.127 177.300 -0.253 0.000 1.157 247 P CA 1.471 64.420 63.100 -0.252 0.000 0.868 247 P CB -0.267 30.981 31.700 -0.754 0.000 0.788 248 Y N -0.364 119.850 120.300 -0.143 0.000 2.181 248 Y HA -0.161 4.385 4.550 -0.007 0.000 0.288 248 Y C 2.654 178.514 175.900 -0.067 0.000 1.146 248 Y CA 1.352 59.374 58.100 -0.131 0.000 1.164 248 Y CB -1.380 36.947 38.460 -0.222 0.000 0.982 248 Y HN -0.080 nan 8.280 nan 0.000 0.515 249 S N 0.101 115.834 115.700 0.056 0.000 2.353 249 S HA -0.202 4.264 4.470 -0.007 0.000 0.222 249 S C 2.443 177.063 174.600 0.034 0.000 1.035 249 S CA 1.287 59.496 58.200 0.015 0.000 1.025 249 S CB -1.172 62.010 63.200 -0.031 0.000 0.902 249 S HN 0.671 nan 8.310 nan 0.000 0.440 250 G N 0.251 109.074 108.800 0.038 0.000 2.440 250 G HA2 -0.303 3.653 3.960 -0.007 0.000 0.218 250 G HA3 -0.303 3.653 3.960 -0.007 0.000 0.218 250 G C 1.744 176.692 174.900 0.080 0.000 1.154 250 G CA 1.141 46.271 45.100 0.050 0.000 0.767 250 G HN 0.583 nan 8.290 nan 0.000 0.552 251 C N 0.606 119.982 119.300 0.126 0.000 2.413 251 C HA -0.037 4.419 4.460 -0.007 0.000 0.276 251 C C 3.334 178.392 174.990 0.113 0.000 1.236 251 C CA 1.760 60.864 59.018 0.144 0.000 1.735 251 C CB -0.995 26.846 27.740 0.168 0.000 2.031 251 C HN 0.388 nan 8.230 nan 0.000 0.474 252 S N 0.562 116.317 115.700 0.092 0.000 2.370 252 S HA -0.199 4.266 4.470 -0.007 0.000 0.226 252 S C 1.697 176.346 174.600 0.082 0.000 1.033 252 S CA 2.092 60.337 58.200 0.073 0.000 1.011 252 S CB -0.407 62.821 63.200 0.046 0.000 0.852 252 S HN 0.660 nan 8.310 nan 0.000 0.457 253 M N 0.993 120.642 119.600 0.081 0.000 2.213 253 M HA -0.043 4.433 4.480 -0.007 0.000 0.263 253 M C 2.426 178.865 176.300 0.232 0.000 1.062 253 M CA 1.421 56.781 55.300 0.100 0.000 1.105 253 M CB -0.716 31.938 32.600 0.089 0.000 1.385 253 M HN 0.451 nan 8.290 nan 0.000 0.417 254 G N -0.022 108.916 108.800 0.229 0.000 2.403 254 G HA2 -0.156 3.800 3.960 -0.007 0.000 0.216 254 G HA3 -0.156 3.800 3.960 -0.007 0.000 0.216 254 G C 1.338 176.412 174.900 0.289 0.000 1.154 254 G CA 0.469 45.753 45.100 0.306 0.000 0.784 254 G HN 0.486 nan 8.290 nan 0.000 0.538 255 E N -0.554 119.749 120.200 0.172 0.000 2.204 255 E HA -0.136 4.209 4.350 -0.007 0.000 0.194 255 E C 1.921 178.558 176.600 0.062 0.000 0.989 255 E CA 0.538 57.002 56.400 0.107 0.000 0.824 255 E CB -0.220 29.525 29.700 0.075 0.000 0.756 255 E HN 0.598 nan 8.360 nan 0.000 0.477 256 Y N 0.777 121.026 120.300 -0.085 0.000 2.114 256 Y HA -0.310 4.235 4.550 -0.007 0.000 0.282 256 Y C 1.685 177.400 175.900 -0.308 0.000 1.165 256 Y CA 1.790 59.731 58.100 -0.264 0.000 1.148 256 Y CB -0.417 37.760 38.460 -0.473 0.000 0.972 256 Y HN -0.055 nan 8.280 nan 0.000 0.504 257 F N -0.118 119.778 119.950 -0.090 0.000 2.163 257 F HA -0.054 4.468 4.527 -0.007 0.000 0.297 257 F C 2.758 178.458 175.800 -0.167 0.000 1.094 257 F CA 1.555 59.450 58.000 -0.175 0.000 1.290 257 F CB -0.782 38.228 39.000 0.016 0.000 1.017 257 F HN -0.124 nan 8.300 nan 0.000 0.483 258 R N 0.683 121.242 120.500 0.099 0.000 2.113 258 R HA -0.208 4.128 4.340 -0.007 0.000 0.244 258 R C 1.153 177.425 176.300 -0.046 0.000 1.142 258 R CA 2.267 58.378 56.100 0.019 0.000 0.953 258 R CB -0.416 29.912 30.300 0.046 0.000 0.860 258 R HN 0.199 nan 8.270 nan 0.000 0.438 259 D N -0.521 119.833 120.400 -0.076 0.000 2.350 259 D HA 0.013 4.649 4.640 -0.007 0.000 0.213 259 D C 0.199 176.423 176.300 -0.127 0.000 1.031 259 D CA 0.411 54.369 54.000 -0.069 0.000 0.861 259 D CB 0.120 40.892 40.800 -0.046 0.000 0.926 259 D HN 0.218 nan 8.370 nan 0.000 0.520 260 N N 0.146 118.710 118.700 -0.226 0.000 2.380 260 N HA 0.159 4.894 4.740 -0.007 0.000 0.255 260 N C 0.878 176.289 175.510 -0.164 0.000 1.158 260 N CA 0.090 52.991 53.050 -0.249 0.000 0.878 260 N CB 1.314 39.516 38.487 -0.475 0.000 1.138 260 N HN 0.077 nan 8.380 nan 0.000 0.509 261 G N 0.968 109.691 108.800 -0.128 0.000 2.153 261 G HA2 -0.300 3.656 3.960 -0.007 0.000 0.252 261 G HA3 -0.300 3.656 3.960 -0.007 0.000 0.252 261 G C 0.176 174.985 174.900 -0.152 0.000 0.994 261 G CA 0.515 45.545 45.100 -0.116 0.000 0.698 261 G HN 0.341 nan 8.290 nan 0.000 0.521 262 K N -0.798 119.506 120.400 -0.160 0.000 2.316 262 K HA 0.694 5.009 4.320 -0.007 0.000 0.234 262 K C -0.579 175.866 176.600 -0.257 0.000 1.054 262 K CA -1.030 55.211 56.287 -0.076 0.000 0.879 262 K CB 1.228 33.859 32.500 0.217 0.000 1.252 262 K HN 0.261 nan 8.250 nan 0.000 0.471 263 H N -0.378 118.794 119.070 0.169 0.000 2.609 263 H HA 0.513 5.065 4.556 -0.007 0.000 0.344 263 H C -1.129 174.225 175.328 0.044 0.000 1.040 263 H CA -0.674 55.417 56.048 0.073 0.000 1.216 263 H CB 2.004 31.755 29.762 -0.019 0.000 1.529 263 H HN 0.693 nan 8.280 nan 0.000 0.519 264 A N 3.040 125.941 122.820 0.134 0.000 2.413 264 A HA 0.582 4.897 4.320 -0.007 0.000 0.307 264 A C -1.320 176.281 177.584 0.029 0.000 1.087 264 A CA -0.699 51.360 52.037 0.037 0.000 0.750 264 A CB 1.902 20.961 19.000 0.098 0.000 1.296 264 A HN 0.474 nan 8.150 nan 0.000 0.423 265 L N 1.853 123.070 121.223 -0.009 0.000 2.356 265 L HA 0.803 5.139 4.340 -0.007 0.000 0.277 265 L C -1.130 175.708 176.870 -0.054 0.000 0.996 265 L CA -0.392 54.433 54.840 -0.025 0.000 0.822 265 L CB 1.289 43.334 42.059 -0.023 0.000 1.256 265 L HN 0.686 nan 8.230 nan 0.000 0.413 266 I N 5.308 125.799 120.570 -0.131 0.000 2.465 266 I HA 0.553 4.718 4.170 -0.007 0.000 0.291 266 I C -1.177 174.677 176.117 -0.439 0.000 1.014 266 I CA -0.545 60.578 61.300 -0.297 0.000 1.093 266 I CB 1.459 39.210 38.000 -0.415 0.000 1.267 266 I HN 0.643 nan 8.210 nan 0.000 0.431 267 I N 7.612 127.924 120.570 -0.431 0.000 2.404 267 I HA 0.277 4.442 4.170 -0.007 0.000 0.293 267 I C -1.239 174.530 176.117 -0.581 0.000 0.992 267 I CA -0.263 60.803 61.300 -0.390 0.000 1.149 267 I CB 1.343 39.250 38.000 -0.156 0.000 1.315 267 I HN 0.399 nan 8.210 nan 0.000 0.446 268 Y N 4.024 124.187 120.300 -0.227 0.000 2.593 268 Y HA 0.332 4.879 4.550 -0.006 0.000 0.331 268 Y C -0.165 175.578 175.900 -0.262 0.000 0.986 268 Y CA -0.714 57.227 58.100 -0.265 0.000 1.262 268 Y CB 0.775 39.087 38.460 -0.247 0.000 1.098 268 Y HN 0.412 nan 8.280 nan 0.000 0.506 269 D N 3.787 124.054 120.400 -0.223 0.000 2.458 269 D HA 0.173 4.808 4.640 -0.007 0.000 0.258 269 D C -1.210 175.026 176.300 -0.108 0.000 1.134 269 D CA -0.303 53.581 54.000 -0.194 0.000 0.915 269 D CB 0.248 40.838 40.800 -0.350 0.000 1.028 269 D HN 0.700 nan 8.370 nan 0.000 0.508 270 D N -0.071 120.300 120.400 -0.047 0.000 2.559 270 D HA 0.228 4.864 4.640 -0.007 0.000 0.250 270 D C 0.801 177.071 176.300 -0.050 0.000 1.135 270 D CA -0.731 53.243 54.000 -0.043 0.000 0.955 270 D CB 1.044 41.831 40.800 -0.021 0.000 1.442 270 D HN 0.040 nan 8.370 nan 0.000 0.471 271 L N 0.231 121.391 121.223 -0.105 0.000 2.395 271 L HA -0.003 4.333 4.340 -0.007 0.000 0.218 271 L C 1.712 178.573 176.870 -0.014 0.000 1.130 271 L CA 0.498 55.230 54.840 -0.180 0.000 0.826 271 L CB -0.341 41.377 42.059 -0.567 0.000 0.941 271 L HN 0.422 nan 8.230 nan 0.000 0.451 272 S N 0.139 115.844 115.700 0.009 0.000 2.368 272 S HA -0.149 4.317 4.470 -0.007 0.000 0.224 272 S C 1.905 176.576 174.600 0.118 0.000 1.029 272 S CA 1.153 59.398 58.200 0.075 0.000 0.988 272 S CB -0.060 63.175 63.200 0.059 0.000 0.838 272 S HN 0.382 nan 8.310 nan 0.000 0.462 273 K N 1.007 121.459 120.400 0.087 0.000 2.211 273 K HA -0.026 4.289 4.320 -0.007 0.000 0.203 273 K C 2.413 179.089 176.600 0.127 0.000 1.050 273 K CA 0.705 57.051 56.287 0.098 0.000 0.945 273 K CB -0.085 32.455 32.500 0.067 0.000 0.732 273 K HN 0.331 nan 8.250 nan 0.000 0.451 274 Q N 0.553 120.428 119.800 0.124 0.000 2.123 274 Q HA -0.085 4.251 4.340 -0.007 0.000 0.199 274 Q C 1.994 178.139 176.000 0.242 0.000 0.966 274 Q CA 1.249 57.148 55.803 0.159 0.000 0.845 274 Q CB 0.027 28.817 28.738 0.086 0.000 0.907 274 Q HN 0.295 nan 8.270 nan 0.000 0.439 275 A N 0.123 123.095 122.820 0.253 0.000 1.930 275 A HA -0.100 4.215 4.320 -0.007 0.000 0.217 275 A C 2.231 180.060 177.584 0.410 0.000 1.175 275 A CA 1.262 53.465 52.037 0.276 0.000 0.627 275 A CB -0.656 18.424 19.000 0.134 0.000 0.815 275 A HN 0.270 nan 8.150 nan 0.000 0.443 276 V N -0.090 120.021 119.914 0.327 0.000 2.332 276 V HA -0.294 3.822 4.120 -0.007 0.000 0.248 276 V C 3.056 179.246 176.094 0.160 0.000 1.055 276 V CA 2.057 64.493 62.300 0.225 0.000 1.038 276 V CB -1.118 30.801 31.823 0.159 0.000 0.651 276 V HN 0.621 nan 8.190 nan 0.000 0.450 277 A N -1.364 121.568 122.820 0.186 0.000 1.933 277 A HA -0.257 4.058 4.320 -0.007 0.000 0.218 277 A C 2.146 179.843 177.584 0.188 0.000 1.175 277 A CA 1.987 54.127 52.037 0.172 0.000 0.628 277 A CB -0.700 18.424 19.000 0.206 0.000 0.814 277 A HN 0.630 nan 8.150 nan 0.000 0.444 278 Y N 0.170 120.548 120.300 0.130 0.000 2.314 278 Y HA -0.087 4.462 4.550 -0.002 0.000 0.293 278 Y C 2.462 178.388 175.900 0.043 0.000 1.129 278 Y CA 1.652 59.801 58.100 0.081 0.000 1.201 278 Y CB -0.314 38.237 38.460 0.152 0.000 0.999 278 Y HN 0.326 nan 8.280 nan 0.000 0.541 279 R N 0.261 120.807 120.500 0.076 0.000 2.081 279 R HA -0.242 4.093 4.340 -0.007 0.000 0.235 279 R C 2.436 178.653 176.300 -0.138 0.000 1.131 279 R CA 1.928 57.985 56.100 -0.072 0.000 0.960 279 R CB -0.392 29.816 30.300 -0.154 0.000 0.856 279 R HN 0.523 nan 8.270 nan 0.000 0.436 280 Q N 0.295 120.045 119.800 -0.084 0.000 2.061 280 Q HA -0.229 4.107 4.340 -0.007 0.000 0.204 280 Q C 2.084 178.006 176.000 -0.129 0.000 0.984 280 Q CA 2.218 57.971 55.803 -0.085 0.000 0.846 280 Q CB -0.094 28.622 28.738 -0.036 0.000 0.902 280 Q HN 0.426 nan 8.270 nan 0.000 0.421 281 M N -0.086 119.410 119.600 -0.173 0.000 2.108 281 M HA -0.172 4.304 4.480 -0.007 0.000 0.261 281 M C 2.304 178.428 176.300 -0.294 0.000 1.066 281 M CA 1.715 56.871 55.300 -0.241 0.000 1.107 281 M CB -0.026 32.379 32.600 -0.324 0.000 1.356 281 M HN 0.134 nan 8.290 nan 0.000 0.406 282 S N 0.590 116.059 115.700 -0.386 0.000 2.371 282 S HA 0.005 4.471 4.470 -0.007 0.000 0.224 282 S C 1.880 176.369 174.600 -0.186 0.000 1.029 282 S CA 0.980 58.977 58.200 -0.338 0.000 0.978 282 S CB -0.357 62.606 63.200 -0.396 0.000 0.833 282 S HN 0.381 nan 8.310 nan 0.000 0.466 283 L N 1.164 122.293 121.223 -0.157 0.000 2.093 283 L HA -0.026 4.309 4.340 -0.007 0.000 0.208 283 L C 2.173 178.988 176.870 -0.093 0.000 1.085 283 L CA 0.934 55.710 54.840 -0.107 0.000 0.755 283 L CB -0.558 41.442 42.059 -0.099 0.000 0.904 283 L HN 0.280 nan 8.230 nan 0.000 0.435 284 L N -0.554 120.607 121.223 -0.103 0.000 2.141 284 L HA -0.200 4.136 4.340 -0.007 0.000 0.209 284 L C 2.236 179.056 176.870 -0.084 0.000 1.094 284 L CA 0.974 55.762 54.840 -0.086 0.000 0.763 284 L CB -0.306 41.701 42.059 -0.086 0.000 0.908 284 L HN 0.294 nan 8.230 nan 0.000 0.437 285 L N -0.497 120.663 121.223 -0.104 0.000 2.610 285 L HA 0.012 4.348 4.340 -0.007 0.000 0.232 285 L C 0.771 177.601 176.870 -0.067 0.000 1.149 285 L CA 0.249 55.036 54.840 -0.088 0.000 0.872 285 L CB -0.177 41.816 42.059 -0.109 0.000 0.992 285 L HN 0.262 nan 8.230 nan 0.000 0.447 286 R N -0.532 119.928 120.500 -0.066 0.000 3.656 286 R HA -0.128 4.208 4.340 -0.007 0.000 0.297 286 R C -0.367 175.908 176.300 -0.041 0.000 1.166 286 R CA 0.141 56.212 56.100 -0.048 0.000 0.799 286 R CB -1.756 28.522 30.300 -0.036 0.000 1.285 286 R HN 0.238 nan 8.270 nan 0.000 0.477 287 R N 1.665 122.134 120.500 -0.052 0.000 2.590 287 R HA 0.144 4.480 4.340 -0.007 0.000 0.274 287 R C -1.857 174.431 176.300 -0.021 0.000 1.061 287 R CA -1.723 54.356 56.100 -0.034 0.000 1.081 287 R CB -0.119 30.153 30.300 -0.048 0.000 0.984 287 R HN 0.025 nan 8.270 nan 0.000 0.448 288 P HA 0.078 nan 4.420 nan 0.000 0.262 288 P C -2.272 175.037 177.300 0.016 0.000 1.199 288 P CA -0.944 62.159 63.100 0.005 0.000 0.763 288 P CB -0.183 31.525 31.700 0.013 0.000 0.790 289 P HA 0.220 nan 4.420 nan 0.000 0.275 289 P C 0.293 177.615 177.300 0.037 0.000 1.227 289 P CA 0.177 63.287 63.100 0.018 0.000 0.781 289 P CB 1.234 32.927 31.700 -0.011 0.000 0.906 290 G N 2.127 110.973 108.800 0.077 0.000 3.247 290 G HA2 0.318 4.274 3.960 -0.007 0.000 0.163 290 G HA3 0.318 4.274 3.960 -0.007 0.000 0.163 290 G C -0.546 174.382 174.900 0.047 0.000 1.206 290 G CA -0.803 44.332 45.100 0.058 0.000 0.918 290 G HN 0.570 nan 8.290 nan 0.000 0.625 291 R N 0.732 121.211 120.500 -0.035 0.000 2.502 291 R HA 0.097 4.433 4.340 -0.007 0.000 0.292 291 R C 0.054 176.457 176.300 0.171 0.000 0.998 291 R CA 0.936 56.974 56.100 -0.103 0.000 1.056 291 R CB -0.279 29.695 30.300 -0.543 0.000 0.939 291 R HN 0.682 nan 8.270 nan 0.000 0.411 292 E N 2.746 123.042 120.200 0.160 0.000 2.660 292 E HA -0.334 4.012 4.350 -0.007 0.000 0.260 292 E C 0.288 176.933 176.600 0.074 0.000 1.122 292 E CA 0.519 57.051 56.400 0.220 0.000 0.755 292 E CB -1.230 28.739 29.700 0.449 0.000 1.345 292 E HN 0.894 nan 8.360 nan 0.000 0.421 293 A N -2.285 120.561 122.820 0.043 0.000 2.861 293 A HA -0.306 4.010 4.320 -0.007 0.000 0.261 293 A C 0.037 177.572 177.584 -0.083 0.000 1.351 293 A CA 1.777 53.787 52.037 -0.046 0.000 0.904 293 A CB -2.158 16.776 19.000 -0.110 0.000 1.076 293 A HN 0.461 nan 8.150 nan 0.000 0.729 294 Y N 0.366 120.761 120.300 0.158 0.000 2.301 294 Y HA 0.467 5.013 4.550 -0.006 0.000 0.328 294 Y C -1.263 174.743 175.900 0.177 0.000 1.242 294 Y CA -1.245 56.968 58.100 0.188 0.000 1.323 294 Y CB 0.557 39.192 38.460 0.292 0.000 1.266 294 Y HN 0.251 nan 8.280 nan 0.000 0.527 295 P HA 0.071 nan 4.420 nan 0.000 0.276 295 P C 0.443 177.922 177.300 0.297 0.000 1.244 295 P CA -0.208 63.028 63.100 0.228 0.000 0.801 295 P CB 1.039 32.833 31.700 0.157 0.000 1.006 296 G N 1.285 110.225 108.800 0.234 0.000 2.498 296 G HA2 -0.208 3.748 3.960 -0.007 0.000 0.219 296 G HA3 -0.208 3.748 3.960 -0.007 0.000 0.219 296 G C 0.703 175.761 174.900 0.263 0.000 1.119 296 G CA 0.569 45.811 45.100 0.238 0.000 0.766 296 G HN 0.633 nan 8.290 nan 0.000 0.552 297 D N 0.087 120.658 120.400 0.285 0.000 2.342 297 D HA 0.071 4.707 4.640 -0.007 0.000 0.221 297 D C 1.853 178.311 176.300 0.263 0.000 1.101 297 D CA -0.289 53.904 54.000 0.322 0.000 0.837 297 D CB 0.028 41.042 40.800 0.356 0.000 0.938 297 D HN 0.112 nan 8.370 nan 0.000 0.508 298 V N -0.091 119.958 119.914 0.224 0.000 2.515 298 V HA -0.134 3.982 4.120 -0.007 0.000 0.250 298 V C 1.846 177.852 176.094 -0.147 0.000 1.058 298 V CA 1.274 63.588 62.300 0.023 0.000 1.064 298 V CB -0.718 31.111 31.823 0.011 0.000 0.675 298 V HN 0.210 nan 8.190 nan 0.000 0.461 299 F N 0.305 120.184 119.950 -0.118 0.000 2.051 299 F HA -0.237 4.286 4.527 -0.008 0.000 0.296 299 F C 2.212 178.017 175.800 0.009 0.000 1.122 299 F CA 2.490 60.448 58.000 -0.071 0.000 1.201 299 F CB -0.887 38.126 39.000 0.022 0.000 0.978 299 F HN 0.342 nan 8.300 nan 0.000 0.472 300 Y N 0.893 121.148 120.300 -0.075 0.000 2.207 300 Y HA -0.237 4.308 4.550 -0.009 0.000 0.287 300 Y C 2.209 177.971 175.900 -0.229 0.000 1.156 300 Y CA 1.674 59.674 58.100 -0.167 0.000 1.182 300 Y CB -1.069 37.419 38.460 0.046 0.000 0.979 300 Y HN 0.269 nan 8.280 nan 0.000 0.521 301 L N -0.155 120.848 121.223 -0.367 0.000 2.051 301 L HA -0.320 4.015 4.340 -0.007 0.000 0.214 301 L C 2.203 178.870 176.870 -0.338 0.000 1.076 301 L CA 2.574 57.129 54.840 -0.475 0.000 0.758 301 L CB -0.750 40.943 42.059 -0.610 0.000 0.890 301 L HN 0.416 nan 8.230 nan 0.000 0.433 302 H N -2.335 116.513 119.070 -0.371 0.000 2.486 302 H HA 0.012 4.564 4.556 -0.006 0.000 0.287 302 H C 2.354 177.431 175.328 -0.418 0.000 1.010 302 H CA 0.676 56.489 56.048 -0.393 0.000 1.324 302 H CB 0.141 29.695 29.762 -0.347 0.000 1.446 302 H HN 0.521 nan 8.280 nan 0.000 0.537 303 S N 1.669 117.105 115.700 -0.441 0.000 2.368 303 S HA -0.216 4.249 4.470 -0.007 0.000 0.224 303 S C 2.113 176.594 174.600 -0.198 0.000 1.029 303 S CA 1.178 59.119 58.200 -0.432 0.000 0.988 303 S CB -0.233 62.498 63.200 -0.780 0.000 0.838 303 S HN 0.524 nan 8.310 nan 0.000 0.462 304 R N 0.713 121.095 120.500 -0.197 0.000 2.115 304 R HA 0.117 4.453 4.340 -0.007 0.000 0.230 304 R C 2.335 178.592 176.300 -0.071 0.000 1.111 304 R CA 1.219 57.252 56.100 -0.112 0.000 0.976 304 R CB -0.747 29.398 30.300 -0.260 0.000 0.870 304 R HN 0.459 nan 8.270 nan 0.000 0.445 305 L N 1.096 122.262 121.223 -0.095 0.000 2.044 305 L HA 0.021 4.357 4.340 -0.007 0.000 0.205 305 L C 2.069 178.862 176.870 -0.127 0.000 1.075 305 L CA 1.517 56.281 54.840 -0.128 0.000 0.747 305 L CB -0.171 41.645 42.059 -0.405 0.000 0.903 305 L HN 0.210 nan 8.230 nan 0.000 0.435 306 L N -0.696 120.440 121.223 -0.145 0.000 2.240 306 L HA -0.051 4.285 4.340 -0.007 0.000 0.211 306 L C 2.434 179.293 176.870 -0.018 0.000 1.106 306 L CA 0.459 55.257 54.840 -0.069 0.000 0.793 306 L CB -0.600 41.404 42.059 -0.093 0.000 0.927 306 L HN 0.276 nan 8.230 nan 0.000 0.446 307 E N 0.564 120.748 120.200 -0.026 0.000 2.267 307 E HA -0.212 4.134 4.350 -0.007 0.000 0.197 307 E C 2.135 178.741 176.600 0.011 0.000 0.998 307 E CA 0.975 57.375 56.400 -0.000 0.000 0.830 307 E CB 0.014 29.719 29.700 0.007 0.000 0.751 307 E HN 0.521 nan 8.360 nan 0.000 0.491 308 R N 0.386 120.898 120.500 0.020 0.000 2.161 308 R HA 0.112 4.448 4.340 -0.007 0.000 0.213 308 R C 1.013 177.340 176.300 0.045 0.000 1.055 308 R CA 0.396 56.516 56.100 0.034 0.000 0.996 308 R CB 0.050 30.379 30.300 0.048 0.000 0.901 308 R HN -0.075 nan 8.270 nan 0.000 0.456 309 A N 1.504 124.357 122.820 0.056 0.000 2.524 309 A HA 0.501 4.817 4.320 -0.007 0.000 0.250 309 A C -0.107 177.498 177.584 0.035 0.000 1.078 309 A CA 0.328 52.398 52.037 0.054 0.000 0.761 309 A CB 0.091 19.128 19.000 0.061 0.000 1.012 309 A HN 0.342 nan 8.150 nan 0.000 0.500 310 A N 2.503 125.343 122.820 0.033 0.000 2.605 310 A HA 0.672 4.988 4.320 -0.007 0.000 0.294 310 A C -0.719 176.883 177.584 0.030 0.000 1.062 310 A CA -0.765 51.284 52.037 0.020 0.000 0.682 310 A CB 1.037 20.037 19.000 0.000 0.000 1.278 310 A HN 0.948 nan 8.150 nan 0.000 0.410 311 K N 1.947 122.363 120.400 0.026 0.000 2.240 311 K HA 0.614 4.930 4.320 -0.007 0.000 0.271 311 K C -0.532 176.084 176.600 0.026 0.000 1.018 311 K CA -0.253 56.059 56.287 0.042 0.000 0.874 311 K CB 0.455 32.982 32.500 0.045 0.000 1.098 311 K HN 0.584 nan 8.250 nan 0.000 0.458 312 M N 3.291 122.912 119.600 0.035 0.000 2.249 312 M HA 0.216 4.691 4.480 -0.007 0.000 0.351 312 M C 0.161 176.507 176.300 0.076 0.000 1.180 312 M CA -0.830 54.493 55.300 0.039 0.000 1.127 312 M CB 0.468 33.105 32.600 0.062 0.000 1.546 312 M HN 0.776 nan 8.290 nan 0.000 0.461 313 N N 1.223 119.985 118.700 0.103 0.000 2.317 313 N HA 0.049 4.785 4.740 -0.007 0.000 0.245 313 N C 0.095 175.688 175.510 0.138 0.000 1.294 313 N CA -0.140 52.983 53.050 0.121 0.000 0.924 313 N CB 0.444 39.008 38.487 0.128 0.000 1.186 313 N HN 0.416 nan 8.380 nan 0.000 0.495 314 D N -0.382 120.073 120.400 0.092 0.000 2.182 314 D HA -0.121 4.515 4.640 -0.007 0.000 0.201 314 D C 1.563 177.883 176.300 0.034 0.000 0.986 314 D CA 1.719 55.753 54.000 0.057 0.000 0.847 314 D CB -0.621 40.200 40.800 0.034 0.000 0.942 314 D HN 0.730 nan 8.370 nan 0.000 0.467 315 A N -0.500 122.350 122.820 0.049 0.000 2.172 315 A HA -0.084 4.231 4.320 -0.007 0.000 0.216 315 A C 1.135 178.522 177.584 -0.328 0.000 1.154 315 A CA 0.626 52.602 52.037 -0.102 0.000 0.701 315 A CB -0.472 18.483 19.000 -0.076 0.000 0.789 315 A HN 0.159 nan 8.150 nan 0.000 0.465 316 F N -1.273 118.668 119.950 -0.015 0.000 2.735 316 F HA 0.427 4.950 4.527 -0.007 0.000 0.304 316 F C 1.592 177.370 175.800 -0.037 0.000 1.119 316 F CA 0.385 58.371 58.000 -0.023 0.000 1.280 316 F CB 0.590 39.579 39.000 -0.018 0.000 0.994 316 F HN 0.289 nan 8.300 nan 0.000 0.520 317 G N -0.289 108.533 108.800 0.037 0.000 2.213 317 G HA2 -0.137 3.819 3.960 -0.007 0.000 0.236 317 G HA3 -0.137 3.819 3.960 -0.007 0.000 0.236 317 G C 1.326 176.227 174.900 0.001 0.000 0.991 317 G CA -0.007 45.092 45.100 -0.002 0.000 0.629 317 G HN 1.145 nan 8.290 nan 0.000 0.517 318 G N -0.652 108.171 108.800 0.038 0.000 2.162 318 G HA2 0.163 4.119 3.960 -0.007 0.000 0.260 318 G HA3 0.163 4.119 3.960 -0.007 0.000 0.260 318 G C 1.543 176.430 174.900 -0.021 0.000 0.976 318 G CA 1.115 46.240 45.100 0.041 0.000 0.655 318 G HN 2.138 nan 8.290 nan 0.000 0.533 319 G N -0.419 108.308 108.800 -0.122 0.000 2.651 319 G HA2 0.694 4.650 3.960 -0.007 0.000 0.260 319 G HA3 0.694 4.650 3.960 -0.007 0.000 0.260 319 G C 0.332 175.134 174.900 -0.163 0.000 1.216 319 G CA 1.039 45.931 45.100 -0.346 0.000 0.913 319 G HN 1.849 nan 8.290 nan 0.000 0.535 320 S N -1.612 114.005 115.700 -0.139 0.000 2.570 320 S HA 0.612 5.078 4.470 -0.007 0.000 0.270 320 S C -1.557 173.103 174.600 0.100 0.000 1.149 320 S CA -0.832 57.423 58.200 0.093 0.000 0.837 320 S CB 1.958 65.316 63.200 0.263 0.000 1.124 320 S HN 1.110 nan 8.310 nan 0.000 0.465 321 L N 1.623 122.897 121.223 0.085 0.000 2.404 321 L HA 0.717 5.053 4.340 -0.007 0.000 0.272 321 L C -0.760 176.143 176.870 0.054 0.000 0.980 321 L CA 0.193 55.080 54.840 0.079 0.000 0.836 321 L CB 1.715 43.822 42.059 0.080 0.000 1.238 321 L HN 0.930 nan 8.230 nan 0.000 0.408 322 T N 4.283 118.858 114.554 0.036 0.000 2.829 322 T HA 0.835 5.181 4.350 -0.007 0.000 0.282 322 T C -0.302 174.390 174.700 -0.014 0.000 0.990 322 T CA -0.238 61.869 62.100 0.012 0.000 1.028 322 T CB 1.393 70.259 68.868 -0.003 0.000 0.951 322 T HN 0.802 nan 8.240 nan 0.000 0.460 323 A N 3.386 126.204 122.820 -0.003 0.000 2.331 323 A HA 0.743 5.059 4.320 -0.007 0.000 0.320 323 A C -0.513 177.062 177.584 -0.016 0.000 1.138 323 A CA -0.742 51.282 52.037 -0.021 0.000 0.790 323 A CB 0.552 19.615 19.000 0.105 0.000 1.206 323 A HN 0.864 nan 8.150 nan 0.000 0.470 324 L N 4.639 125.822 121.223 -0.066 0.000 2.435 324 L HA 0.326 4.662 4.340 -0.007 0.000 0.253 324 L C -2.302 174.563 176.870 -0.009 0.000 1.087 324 L CA -1.768 53.056 54.840 -0.027 0.000 0.950 324 L CB 1.264 43.306 42.059 -0.028 0.000 1.304 324 L HN 0.485 nan 8.230 nan 0.000 0.453 325 P HA 0.124 nan 4.420 nan 0.000 0.271 325 P C -0.473 176.826 177.300 -0.002 0.000 1.218 325 P CA -0.109 63.035 63.100 0.072 0.000 0.780 325 P CB 1.947 33.649 31.700 0.005 0.000 0.901 326 V N 4.398 124.299 119.914 -0.022 0.000 2.513 326 V HA 0.422 4.537 4.120 -0.007 0.000 0.299 326 V C 0.358 176.427 176.094 -0.043 0.000 1.035 326 V CA -0.573 61.712 62.300 -0.025 0.000 0.889 326 V CB 1.677 33.488 31.823 -0.019 0.000 0.988 326 V HN 0.421 nan 8.190 nan 0.000 0.440 327 I N 3.334 123.892 120.570 -0.020 0.000 2.533 327 I HA 0.422 4.588 4.170 -0.007 0.000 0.290 327 I C -0.109 176.019 176.117 0.018 0.000 1.056 327 I CA -0.412 60.881 61.300 -0.011 0.000 1.057 327 I CB 2.147 40.142 38.000 -0.010 0.000 1.240 327 I HN 0.760 nan 8.210 nan 0.000 0.423 328 E N 4.951 125.165 120.200 0.024 0.000 2.146 328 E HA 0.363 4.709 4.350 -0.007 0.000 0.282 328 E C -0.470 176.163 176.600 0.055 0.000 0.989 328 E CA -0.374 56.044 56.400 0.031 0.000 0.799 328 E CB 1.116 30.831 29.700 0.026 0.000 1.088 328 E HN 0.691 nan 8.360 nan 0.000 0.397 329 T N 2.058 116.656 114.554 0.074 0.000 2.899 329 T HA 0.272 4.618 4.350 -0.007 0.000 0.284 329 T C 0.049 174.794 174.700 0.076 0.000 1.004 329 T CA -0.994 61.165 62.100 0.098 0.000 1.043 329 T CB 1.431 70.400 68.868 0.167 0.000 1.013 329 T HN 0.328 nan 8.240 nan 0.000 0.518 330 Q N 0.732 120.579 119.800 0.078 0.000 2.368 330 Q HA 0.516 4.852 4.340 -0.007 0.000 0.256 330 Q C 0.486 176.526 176.000 0.067 0.000 0.980 330 Q CA -0.059 55.782 55.803 0.064 0.000 0.887 330 Q CB 0.956 29.733 28.738 0.065 0.000 1.221 330 Q HN 1.192 nan 8.270 nan 0.000 0.458 331 A N 2.522 125.376 122.820 0.057 0.000 2.640 331 A HA -0.150 4.166 4.320 -0.007 0.000 0.300 331 A C 1.151 178.789 177.584 0.090 0.000 1.499 331 A CA 1.359 53.431 52.037 0.059 0.000 0.759 331 A CB -2.101 16.925 19.000 0.043 0.000 1.048 331 A HN 1.497 nan 8.150 nan 0.000 0.450 332 G N -1.097 107.787 108.800 0.139 0.000 2.155 332 G HA2 -0.222 3.734 3.960 -0.007 0.000 0.257 332 G HA3 -0.222 3.734 3.960 -0.007 0.000 0.257 332 G C -0.026 174.955 174.900 0.135 0.000 0.983 332 G CA 1.049 46.288 45.100 0.232 0.000 0.676 332 G HN 1.704 nan 8.290 nan 0.000 0.528 333 D N 0.645 121.102 120.400 0.094 0.000 2.435 333 D HA 0.397 5.033 4.640 -0.007 0.000 0.230 333 D C 1.857 178.176 176.300 0.031 0.000 1.215 333 D CA 0.296 54.325 54.000 0.048 0.000 0.947 333 D CB 0.598 41.430 40.800 0.052 0.000 1.048 333 D HN 0.555 nan 8.370 nan 0.000 0.512 334 V N 1.184 121.077 119.914 -0.034 0.000 3.041 334 V HA -0.037 4.078 4.120 -0.007 0.000 0.260 334 V C 1.727 177.808 176.094 -0.020 0.000 1.105 334 V CA 0.836 63.101 62.300 -0.059 0.000 1.125 334 V CB -0.317 31.382 31.823 -0.207 0.000 0.730 334 V HN 0.301 nan 8.190 nan 0.000 0.479 335 S N 0.798 116.493 115.700 -0.009 0.000 2.561 335 S HA 0.425 4.891 4.470 -0.007 0.000 0.225 335 S C 1.329 175.959 174.600 0.050 0.000 0.977 335 S CA 0.502 58.709 58.200 0.013 0.000 0.926 335 S CB -0.417 62.786 63.200 0.004 0.000 0.769 335 S HN 0.923 nan 8.310 nan 0.000 0.533 336 A N 0.494 123.353 122.820 0.064 0.000 2.409 336 A HA 0.258 4.574 4.320 -0.007 0.000 0.246 336 A C 0.861 178.540 177.584 0.159 0.000 1.099 336 A CA -0.064 52.037 52.037 0.107 0.000 0.789 336 A CB -0.202 18.861 19.000 0.106 0.000 1.053 336 A HN 0.491 nan 8.150 nan 0.000 0.503 337 Y N -0.011 120.300 120.300 0.019 0.000 2.089 337 Y HA -0.196 4.348 4.550 -0.009 0.000 0.282 337 Y C 1.895 177.778 175.900 -0.029 0.000 1.139 337 Y CA 1.683 59.782 58.100 -0.002 0.000 1.123 337 Y CB -0.038 38.426 38.460 0.007 0.000 0.980 337 Y HN 0.503 nan 8.280 nan 0.000 0.493 338 I N 0.749 121.228 120.570 -0.153 0.000 2.202 338 I HA -0.174 3.992 4.170 -0.007 0.000 0.242 338 I C -0.596 175.483 176.117 -0.063 0.000 1.091 338 I CA 1.205 62.356 61.300 -0.249 0.000 1.368 338 I CB -2.896 34.934 38.000 -0.284 0.000 1.058 338 I HN 0.211 nan 8.210 nan 0.000 0.410 339 P HA -0.159 nan 4.420 nan 0.000 0.215 339 P C 1.870 179.190 177.300 0.033 0.000 1.157 339 P CA 2.569 65.683 63.100 0.023 0.000 0.874 339 P CB -0.330 31.394 31.700 0.041 0.000 0.790 340 T N -3.262 111.323 114.554 0.051 0.000 2.746 340 T HA -0.169 4.177 4.350 -0.007 0.000 0.267 340 T C 1.724 176.479 174.700 0.092 0.000 1.039 340 T CA 1.451 63.590 62.100 0.066 0.000 1.142 340 T CB -1.347 67.570 68.868 0.081 0.000 0.866 340 T HN -0.042 nan 8.240 nan 0.000 0.444 341 N N 1.569 120.328 118.700 0.099 0.000 2.037 341 N HA -0.100 4.636 4.740 -0.007 0.000 0.196 341 N C 1.971 177.608 175.510 0.211 0.000 1.034 341 N CA 1.549 54.723 53.050 0.206 0.000 0.861 341 N CB -0.998 37.561 38.487 0.119 0.000 1.039 341 N HN 0.386 nan 8.380 nan 0.000 0.427 342 V N 1.262 121.231 119.914 0.092 0.000 2.379 342 V HA -0.103 4.012 4.120 -0.007 0.000 0.245 342 V C 2.251 178.371 176.094 0.045 0.000 1.044 342 V CA 0.965 63.284 62.300 0.032 0.000 1.036 342 V CB -0.454 31.336 31.823 -0.056 0.000 0.664 342 V HN 0.222 nan 8.190 nan 0.000 0.453 343 I N 1.547 122.147 120.570 0.049 0.000 2.194 343 I HA -0.266 3.900 4.170 -0.007 0.000 0.246 343 I C 2.514 178.673 176.117 0.069 0.000 1.093 343 I CA 2.032 63.360 61.300 0.047 0.000 1.355 343 I CB -0.470 37.550 38.000 0.033 0.000 1.046 343 I HN 0.488 nan 8.210 nan 0.000 0.413 344 S N -0.044 115.721 115.700 0.109 0.000 2.603 344 S HA 0.055 4.520 4.470 -0.007 0.000 0.229 344 S C 1.533 176.251 174.600 0.197 0.000 0.972 344 S CA 0.529 58.815 58.200 0.143 0.000 0.935 344 S CB -0.405 62.885 63.200 0.150 0.000 0.769 344 S HN 0.480 nan 8.310 nan 0.000 0.536 345 I N 1.045 121.704 120.570 0.148 0.000 3.443 345 I HA 0.077 4.243 4.170 -0.007 0.000 0.277 345 I C 1.367 177.512 176.117 0.047 0.000 1.169 345 I CA 0.519 61.877 61.300 0.097 0.000 1.419 345 I CB -0.178 37.825 38.000 0.005 0.000 1.331 345 I HN 0.329 nan 8.210 nan 0.000 0.458 346 T N -1.486 113.087 114.554 0.032 0.000 2.754 346 T HA 0.115 4.461 4.350 -0.007 0.000 0.286 346 T C 0.167 174.886 174.700 0.030 0.000 0.997 346 T CA -0.386 61.728 62.100 0.022 0.000 0.982 346 T CB 0.674 69.551 68.868 0.014 0.000 1.027 346 T HN 0.020 nan 8.240 nan 0.000 0.529 347 D N 0.662 121.077 120.400 0.026 0.000 2.894 347 D HA 0.449 5.085 4.640 -0.007 0.000 0.248 347 D C 0.892 177.207 176.300 0.025 0.000 1.291 347 D CA 0.181 54.196 54.000 0.025 0.000 0.840 347 D CB -0.281 40.532 40.800 0.021 0.000 1.044 347 D HN 1.022 nan 8.370 nan 0.000 0.484 348 G N 0.860 109.677 108.800 0.028 0.000 2.381 348 G HA2 0.088 4.044 3.960 -0.007 0.000 0.672 348 G HA3 0.088 4.044 3.960 -0.007 0.000 0.672 348 G C -1.619 173.303 174.900 0.037 0.000 1.324 348 G CA -1.074 44.044 45.100 0.031 0.000 0.975 348 G HN 0.107 nan 8.290 nan 0.000 0.593 349 Q N -1.141 118.687 119.800 0.047 0.000 2.379 349 Q HA 0.740 5.076 4.340 -0.007 0.000 0.278 349 Q C -0.509 175.543 176.000 0.086 0.000 1.068 349 Q CA -0.611 55.232 55.803 0.066 0.000 0.816 349 Q CB 2.385 31.171 28.738 0.080 0.000 1.387 349 Q HN 0.697 nan 8.270 nan 0.000 0.413 350 I N 2.117 122.742 120.570 0.092 0.000 2.307 350 I HA 0.351 4.517 4.170 -0.007 0.000 0.289 350 I C -0.989 175.221 176.117 0.155 0.000 1.021 350 I CA -0.647 60.714 61.300 0.101 0.000 1.224 350 I CB 0.504 38.539 38.000 0.059 0.000 1.376 350 I HN 0.511 nan 8.210 nan 0.000 0.470 351 F N 8.124 128.088 119.950 0.022 0.000 2.404 351 F HA 0.539 5.062 4.527 -0.007 0.000 0.354 351 F C -0.783 175.035 175.800 0.030 0.000 1.122 351 F CA -0.663 57.351 58.000 0.022 0.000 1.080 351 F CB 0.701 39.715 39.000 0.023 0.000 1.131 351 F HN 0.190 nan 8.300 nan 0.000 0.471 352 L N 6.208 127.021 121.223 -0.684 0.000 2.282 352 L HA 0.434 4.769 4.340 -0.007 0.000 0.288 352 L C -0.294 176.060 176.870 -0.860 0.000 1.033 352 L CA -0.651 53.857 54.840 -0.554 0.000 0.807 352 L CB 1.423 43.314 42.059 -0.280 0.000 1.209 352 L HN 0.540 nan 8.230 nan 0.000 0.423 353 E N 1.613 121.521 120.200 -0.486 0.000 2.156 353 E HA 0.171 4.517 4.350 -0.007 0.000 0.279 353 E C 0.342 176.899 176.600 -0.071 0.000 0.965 353 E CA -0.355 55.871 56.400 -0.290 0.000 0.789 353 E CB 2.049 31.726 29.700 -0.039 0.000 1.098 353 E HN 0.571 nan 8.360 nan 0.000 0.397 354 T N 2.391 116.917 114.554 -0.048 0.000 2.653 354 T HA -0.250 4.096 4.350 -0.007 0.000 0.268 354 T C 1.560 176.362 174.700 0.169 0.000 1.035 354 T CA 1.522 63.650 62.100 0.048 0.000 1.154 354 T CB -0.008 68.869 68.868 0.015 0.000 0.862 354 T HN 0.534 nan 8.240 nan 0.000 0.441 355 E N 0.348 120.631 120.200 0.137 0.000 2.085 355 E HA -0.125 4.220 4.350 -0.007 0.000 0.194 355 E C 2.175 178.893 176.600 0.197 0.000 0.994 355 E CA 0.966 57.474 56.400 0.179 0.000 0.801 355 E CB -0.161 29.620 29.700 0.135 0.000 0.743 355 E HN 0.469 nan 8.360 nan 0.000 0.453 356 L N -0.253 121.060 121.223 0.151 0.000 2.044 356 L HA -0.116 4.219 4.340 -0.007 0.000 0.205 356 L C 2.456 179.406 176.870 0.134 0.000 1.075 356 L CA 0.858 55.770 54.840 0.120 0.000 0.747 356 L CB -0.493 41.621 42.059 0.092 0.000 0.903 356 L HN 0.181 nan 8.230 nan 0.000 0.435 357 F N -0.018 119.950 119.950 0.030 0.000 2.095 357 F HA -0.347 4.177 4.527 -0.006 0.000 0.298 357 F C 2.630 178.472 175.800 0.070 0.000 1.104 357 F CA 1.715 59.733 58.000 0.029 0.000 1.232 357 F CB -0.388 38.621 39.000 0.015 0.000 0.987 357 F HN 0.022 nan 8.300 nan 0.000 0.475 358 Y N 1.437 121.846 120.300 0.182 0.000 2.181 358 Y HA -0.194 4.352 4.550 -0.007 0.000 0.288 358 Y C 2.106 177.992 175.900 -0.025 0.000 1.146 358 Y CA 1.954 60.100 58.100 0.078 0.000 1.164 358 Y CB -0.661 37.867 38.460 0.114 0.000 0.982 358 Y HN 0.019 nan 8.280 nan 0.000 0.515 359 K N -0.301 120.022 120.400 -0.129 0.000 2.574 359 K HA 0.075 4.391 4.320 -0.007 0.000 0.193 359 K C 1.324 177.802 176.600 -0.203 0.000 1.035 359 K CA 0.679 56.842 56.287 -0.207 0.000 0.982 359 K CB -0.415 32.054 32.500 -0.051 0.000 0.795 359 K HN 0.593 nan 8.250 nan 0.000 0.491 360 G N 1.596 110.253 108.800 -0.238 0.000 2.159 360 G HA2 -0.265 3.691 3.960 -0.007 0.000 0.256 360 G HA3 -0.265 3.691 3.960 -0.007 0.000 0.256 360 G C 0.155 174.957 174.900 -0.163 0.000 0.977 360 G CA -0.245 44.709 45.100 -0.244 0.000 0.652 360 G HN 0.276 nan 8.290 nan 0.000 0.531 361 I N 1.457 121.967 120.570 -0.100 0.000 2.406 361 I HA 0.328 4.493 4.170 -0.007 0.000 0.293 361 I C 0.749 176.845 176.117 -0.036 0.000 1.101 361 I CA 0.213 61.488 61.300 -0.043 0.000 1.334 361 I CB 0.277 38.281 38.000 0.007 0.000 1.421 361 I HN 0.069 nan 8.210 nan 0.000 0.513 362 R N 7.576 128.049 120.500 -0.047 0.000 2.533 362 R HA 0.375 4.710 4.340 -0.007 0.000 0.288 362 R C -2.689 173.604 176.300 -0.013 0.000 1.039 362 R CA -1.777 54.306 56.100 -0.028 0.000 0.909 362 R CB 2.217 32.452 30.300 -0.108 0.000 1.195 362 R HN 0.262 nan 8.270 nan 0.000 0.438 363 P HA -0.005 nan 4.420 nan 0.000 0.268 363 P C -0.300 177.032 177.300 0.053 0.000 1.204 363 P CA -0.065 63.060 63.100 0.042 0.000 0.768 363 P CB 0.887 32.603 31.700 0.028 0.000 0.842 364 A N 4.758 127.633 122.820 0.093 0.000 3.033 364 A HA 0.194 4.510 4.320 -0.007 0.000 0.250 364 A C 0.700 178.296 177.584 0.019 0.000 1.633 364 A CA -0.392 51.696 52.037 0.084 0.000 1.290 364 A CB -1.446 17.661 19.000 0.179 0.000 1.048 364 A HN 0.493 nan 8.150 nan 0.000 0.648 365 I N 1.327 121.915 120.570 0.029 0.000 2.396 365 I HA 0.026 4.192 4.170 -0.007 0.000 0.289 365 I C 0.542 176.698 176.117 0.067 0.000 1.056 365 I CA -0.339 60.980 61.300 0.032 0.000 1.365 365 I CB 0.573 38.600 38.000 0.044 0.000 1.407 365 I HN 0.361 nan 8.210 nan 0.000 0.509 366 N N 6.618 125.379 118.700 0.102 0.000 2.402 366 N HA 0.065 4.800 4.740 -0.007 0.000 0.252 366 N C 0.725 176.329 175.510 0.157 0.000 1.118 366 N CA 0.038 53.191 53.050 0.172 0.000 0.945 366 N CB 1.393 40.080 38.487 0.333 0.000 1.147 366 N HN 0.411 nan 8.380 nan 0.000 0.495 367 V N 3.909 123.892 119.914 0.114 0.000 2.307 367 V HA -0.128 3.988 4.120 -0.007 0.000 0.245 367 V C 2.389 178.534 176.094 0.084 0.000 1.045 367 V CA 2.164 64.519 62.300 0.092 0.000 1.024 367 V CB -0.943 30.929 31.823 0.082 0.000 0.651 367 V HN 0.761 nan 8.190 nan 0.000 0.449 368 G N -0.268 108.579 108.800 0.079 0.000 2.450 368 G HA2 -0.202 3.754 3.960 -0.007 0.000 0.220 368 G HA3 -0.202 3.754 3.960 -0.007 0.000 0.220 368 G C 1.455 176.385 174.900 0.050 0.000 1.130 368 G CA 0.802 45.935 45.100 0.056 0.000 0.760 368 G HN 0.496 nan 8.290 nan 0.000 0.557 369 L N 0.621 121.891 121.223 0.078 0.000 2.567 369 L HA 0.202 4.538 4.340 -0.007 0.000 0.225 369 L C 0.598 177.513 176.870 0.074 0.000 1.119 369 L CA -0.144 54.723 54.840 0.044 0.000 0.871 369 L CB 0.189 42.250 42.059 0.002 0.000 1.036 369 L HN 0.038 nan 8.230 nan 0.000 0.459 370 S N 0.061 115.823 115.700 0.103 0.000 2.541 370 S HA 0.629 5.095 4.470 -0.007 0.000 0.283 370 S C -0.190 174.446 174.600 0.060 0.000 1.196 370 S CA -0.475 57.783 58.200 0.096 0.000 1.062 370 S CB 2.271 65.535 63.200 0.106 0.000 1.009 370 S HN -0.057 nan 8.310 nan 0.000 0.502 371 V N 0.882 120.827 119.914 0.051 0.000 3.087 371 V HA 0.694 4.810 4.120 -0.007 0.000 0.306 371 V C -0.481 175.634 176.094 0.035 0.000 1.187 371 V CA -0.907 61.415 62.300 0.037 0.000 0.999 371 V CB 2.040 33.880 31.823 0.028 0.000 1.049 371 V HN 0.735 nan 8.190 nan 0.000 0.431 372 S N 1.120 116.837 115.700 0.028 0.000 2.566 372 S HA 0.446 4.912 4.470 -0.007 0.000 0.324 372 S C 0.760 175.372 174.600 0.019 0.000 1.081 372 S CA -0.708 57.506 58.200 0.023 0.000 1.105 372 S CB 1.062 64.274 63.200 0.020 0.000 0.981 372 S HN 0.720 nan 8.310 nan 0.000 0.464 373 R N 2.579 123.090 120.500 0.019 0.000 2.189 373 R HA 0.016 4.352 4.340 -0.007 0.000 0.218 373 R C 1.349 177.658 176.300 0.014 0.000 1.074 373 R CA 1.493 57.604 56.100 0.017 0.000 0.991 373 R CB -0.110 30.201 30.300 0.019 0.000 0.883 373 R HN 0.633 nan 8.270 nan 0.000 0.457 374 V N -5.748 114.174 119.914 0.013 0.000 3.392 374 V HA 0.383 4.498 4.120 -0.007 0.000 0.294 374 V C 1.326 177.424 176.094 0.006 0.000 1.561 374 V CA 0.447 62.753 62.300 0.010 0.000 1.056 374 V CB 0.716 32.545 31.823 0.010 0.000 0.882 374 V HN 0.118 nan 8.190 nan 0.000 0.440 375 G N 0.727 109.530 108.800 0.006 0.000 2.551 375 G HA2 -0.133 3.823 3.960 -0.007 0.000 0.216 375 G HA3 -0.133 3.823 3.960 -0.007 0.000 0.216 375 G C 1.537 176.437 174.900 -0.000 0.000 1.137 375 G CA 1.192 46.292 45.100 0.001 0.000 0.798 375 G HN 0.583 nan 8.290 nan 0.000 0.536 376 S N 1.304 117.006 115.700 0.004 0.000 2.365 376 S HA -0.097 4.369 4.470 -0.007 0.000 0.225 376 S C 2.642 177.242 174.600 0.001 0.000 1.039 376 S CA 1.865 60.068 58.200 0.005 0.000 1.033 376 S CB -0.488 62.717 63.200 0.008 0.000 0.887 376 S HN 0.537 nan 8.310 nan 0.000 0.447 377 A N 0.234 123.054 122.820 0.000 0.000 2.178 377 A HA 0.417 4.732 4.320 -0.007 0.000 0.218 377 A C 1.902 179.481 177.584 -0.009 0.000 1.157 377 A CA 1.394 53.430 52.037 -0.002 0.000 0.689 377 A CB -0.716 18.284 19.000 0.000 0.000 0.787 377 A HN 0.862 nan 8.150 nan 0.000 0.465 378 A N -1.271 121.541 122.820 -0.013 0.000 2.465 378 A HA 0.349 4.665 4.320 -0.007 0.000 0.255 378 A C 0.650 178.217 177.584 -0.028 0.000 1.274 378 A CA -0.154 51.867 52.037 -0.026 0.000 0.920 378 A CB -0.112 18.868 19.000 -0.033 0.000 1.033 378 A HN 0.528 nan 8.150 nan 0.000 0.516 379 Q N 1.509 121.300 119.800 -0.015 0.000 2.256 379 Q HA 0.381 4.716 4.340 -0.007 0.000 0.254 379 Q C 0.114 176.110 176.000 -0.008 0.000 0.916 379 Q CA -0.336 55.461 55.803 -0.010 0.000 0.932 379 Q CB 0.918 29.656 28.738 0.001 0.000 1.207 379 Q HN 0.472 nan 8.270 nan 0.000 0.426 380 T N 0.969 115.519 114.554 -0.007 0.000 2.932 380 T HA 0.028 4.374 4.350 -0.007 0.000 0.312 380 T C 0.939 175.644 174.700 0.007 0.000 1.071 380 T CA -0.485 61.613 62.100 -0.002 0.000 1.128 380 T CB 1.000 69.869 68.868 0.002 0.000 0.984 380 T HN 0.764 nan 8.240 nan 0.000 0.549 381 R N 2.567 123.071 120.500 0.007 0.000 2.105 381 R HA -0.031 4.304 4.340 -0.007 0.000 0.239 381 R C 2.501 178.814 176.300 0.022 0.000 1.135 381 R CA 2.025 58.133 56.100 0.013 0.000 0.967 381 R CB -1.395 28.912 30.300 0.011 0.000 0.861 381 R HN 0.886 nan 8.270 nan 0.000 0.442 382 A N 0.192 123.025 122.820 0.022 0.000 1.883 382 A HA -0.212 4.104 4.320 -0.007 0.000 0.217 382 A C 2.153 179.761 177.584 0.040 0.000 1.186 382 A CA 1.983 54.039 52.037 0.031 0.000 0.624 382 A CB -0.607 18.407 19.000 0.023 0.000 0.822 382 A HN 0.454 nan 8.150 nan 0.000 0.444 383 M N -0.103 119.517 119.600 0.032 0.000 2.099 383 M HA -0.043 4.432 4.480 -0.007 0.000 0.262 383 M C 1.822 178.143 176.300 0.034 0.000 1.067 383 M CA 1.765 57.086 55.300 0.035 0.000 1.124 383 M CB -0.523 32.094 32.600 0.028 0.000 1.353 383 M HN 0.348 nan 8.290 nan 0.000 0.410 384 K N -0.382 120.033 120.400 0.026 0.000 2.160 384 K HA -0.231 4.085 4.320 -0.007 0.000 0.206 384 K C 2.009 178.626 176.600 0.028 0.000 1.047 384 K CA 1.811 58.112 56.287 0.023 0.000 0.930 384 K CB -0.275 32.236 32.500 0.018 0.000 0.720 384 K HN 0.587 nan 8.250 nan 0.000 0.450 385 Q N -0.046 119.777 119.800 0.038 0.000 2.369 385 Q HA -0.093 4.243 4.340 -0.007 0.000 0.206 385 Q C 1.855 177.887 176.000 0.053 0.000 0.963 385 Q CA 1.190 57.021 55.803 0.047 0.000 0.894 385 Q CB 0.332 29.107 28.738 0.061 0.000 0.965 385 Q HN 0.297 nan 8.270 nan 0.000 0.475 386 V N -5.570 114.378 119.914 0.056 0.000 3.484 386 V HA 0.352 4.468 4.120 -0.007 0.000 0.252 386 V C 1.690 177.799 176.094 0.025 0.000 1.282 386 V CA 0.614 62.942 62.300 0.048 0.000 1.104 386 V CB 0.062 31.940 31.823 0.092 0.000 0.868 386 V HN 0.109 nan 8.190 nan 0.000 0.457 387 A N 1.644 124.481 122.820 0.028 0.000 1.975 387 A HA 0.298 4.613 4.320 -0.007 0.000 0.215 387 A C 2.223 179.816 177.584 0.015 0.000 1.170 387 A CA 1.420 53.470 52.037 0.022 0.000 0.656 387 A CB -1.087 17.928 19.000 0.025 0.000 0.821 387 A HN 0.626 nan 8.150 nan 0.000 0.449 388 G N 0.106 108.914 108.800 0.014 0.000 2.418 388 G HA2 -0.220 3.736 3.960 -0.007 0.000 0.217 388 G HA3 -0.220 3.736 3.960 -0.007 0.000 0.217 388 G C 1.700 176.603 174.900 0.006 0.000 1.158 388 G CA 2.016 47.122 45.100 0.011 0.000 0.771 388 G HN 0.620 nan 8.290 nan 0.000 0.545 389 T N -1.571 112.982 114.554 -0.001 0.000 2.904 389 T HA 0.060 4.406 4.350 -0.007 0.000 0.267 389 T C 2.297 176.990 174.700 -0.012 0.000 1.059 389 T CA 1.193 63.286 62.100 -0.012 0.000 1.137 389 T CB -0.109 68.743 68.868 -0.027 0.000 0.879 389 T HN 0.222 nan 8.240 nan 0.000 0.467 390 M N 0.800 120.395 119.600 -0.008 0.000 2.156 390 M HA 0.048 4.524 4.480 -0.007 0.000 0.264 390 M C 2.536 178.841 176.300 0.008 0.000 1.067 390 M CA 1.474 56.770 55.300 -0.007 0.000 1.131 390 M CB -0.201 32.397 32.600 -0.004 0.000 1.368 390 M HN 0.158 nan 8.290 nan 0.000 0.416 391 K N 0.346 120.755 120.400 0.015 0.000 2.063 391 K HA -0.231 4.084 4.320 -0.007 0.000 0.208 391 K C 1.920 178.536 176.600 0.026 0.000 1.048 391 K CA 1.531 57.833 56.287 0.024 0.000 0.928 391 K CB -0.324 32.190 32.500 0.023 0.000 0.713 391 K HN 0.315 nan 8.250 nan 0.000 0.442 392 L N 1.948 123.181 121.223 0.016 0.000 2.017 392 L HA -0.148 4.188 4.340 -0.007 0.000 0.208 392 L C 1.724 178.607 176.870 0.021 0.000 1.073 392 L CA 1.873 56.722 54.840 0.016 0.000 0.745 392 L CB -0.372 41.691 42.059 0.006 0.000 0.894 392 L HN 0.204 nan 8.230 nan 0.000 0.432 393 E N -0.992 119.216 120.200 0.013 0.000 2.347 393 E HA -0.130 4.215 4.350 -0.007 0.000 0.196 393 E C 2.211 178.843 176.600 0.053 0.000 1.008 393 E CA 0.660 57.069 56.400 0.016 0.000 0.852 393 E CB -0.052 29.637 29.700 -0.018 0.000 0.783 393 E HN 0.498 nan 8.360 nan 0.000 0.505 394 L N -0.026 121.234 121.223 0.062 0.000 2.209 394 L HA 0.026 4.362 4.340 -0.007 0.000 0.207 394 L C 2.373 179.328 176.870 0.141 0.000 1.094 394 L CA 0.470 55.383 54.840 0.123 0.000 0.790 394 L CB -0.120 41.994 42.059 0.091 0.000 0.932 394 L HN 0.131 nan 8.230 nan 0.000 0.447 395 A N -0.458 122.412 122.820 0.083 0.000 1.968 395 A HA -0.194 4.122 4.320 -0.007 0.000 0.217 395 A C 2.141 179.757 177.584 0.054 0.000 1.169 395 A CA 1.126 53.198 52.037 0.058 0.000 0.638 395 A CB -0.246 18.777 19.000 0.038 0.000 0.812 395 A HN 0.432 nan 8.150 nan 0.000 0.446 396 Q N -2.133 117.707 119.800 0.067 0.000 2.172 396 Q HA -0.128 4.208 4.340 -0.007 0.000 0.200 396 Q C 1.871 177.930 176.000 0.098 0.000 0.964 396 Q CA 1.396 57.236 55.803 0.062 0.000 0.855 396 Q CB -0.268 28.501 28.738 0.052 0.000 0.918 396 Q HN 0.823 nan 8.270 nan 0.000 0.444 397 Y N 1.148 121.446 120.300 -0.003 0.000 2.293 397 Y HA -0.100 4.446 4.550 -0.007 0.000 0.291 397 Y C 1.860 177.762 175.900 0.003 0.000 1.137 397 Y CA 1.291 59.390 58.100 -0.002 0.000 1.202 397 Y CB 0.113 38.572 38.460 -0.003 0.000 0.990 397 Y HN -0.140 nan 8.280 nan 0.000 0.537 398 R N -0.031 120.404 120.500 -0.108 0.000 2.189 398 R HA -0.082 4.254 4.340 -0.007 0.000 0.218 398 R C 1.877 178.095 176.300 -0.137 0.000 1.074 398 R CA 1.096 57.088 56.100 -0.180 0.000 0.991 398 R CB 0.021 30.287 30.300 -0.057 0.000 0.883 398 R HN 0.352 nan 8.270 nan 0.000 0.457 399 E N -0.038 120.115 120.200 -0.078 0.000 2.285 399 E HA -0.087 4.259 4.350 -0.007 0.000 0.194 399 E C 1.549 178.109 176.600 -0.065 0.000 0.997 399 E CA 1.192 57.560 56.400 -0.053 0.000 0.845 399 E CB 0.423 30.110 29.700 -0.022 0.000 0.782 399 E HN 0.292 nan 8.360 nan 0.000 0.491 400 V N -2.813 117.046 119.914 -0.091 0.000 3.380 400 V HA 0.502 4.617 4.120 -0.007 0.000 0.307 400 V C 0.963 176.988 176.094 -0.115 0.000 1.434 400 V CA -0.085 62.172 62.300 -0.071 0.000 1.075 400 V CB -0.029 31.783 31.823 -0.018 0.000 0.954 400 V HN -0.003 nan 8.190 nan 0.000 0.444 411 D N 1.605 122.005 120.400 -0.000 0.000 2.506 411 D HA -0.006 4.630 4.640 -0.007 0.000 0.234 411 D C 1.212 177.510 176.300 -0.003 0.000 1.143 411 D CA 0.643 54.642 54.000 -0.002 0.000 0.871 411 D CB 1.765 42.563 40.800 -0.002 0.000 1.190 411 D HN 0.144 nan 8.370 nan 0.000 0.459 412 A N 2.538 125.354 122.820 -0.005 0.000 2.131 412 A HA -0.031 4.285 4.320 -0.007 0.000 0.220 412 A C 2.164 179.742 177.584 -0.009 0.000 1.158 412 A CA 1.887 53.919 52.037 -0.008 0.000 0.665 412 A CB -0.565 18.428 19.000 -0.011 0.000 0.795 412 A HN 0.752 nan 8.150 nan 0.000 0.460 413 A N -0.285 122.531 122.820 -0.006 0.000 1.840 413 A HA -0.050 4.265 4.320 -0.007 0.000 0.214 413 A C 2.373 179.957 177.584 -0.001 0.000 1.198 413 A CA 2.242 54.275 52.037 -0.006 0.000 0.608 413 A CB -1.198 17.799 19.000 -0.005 0.000 0.839 413 A HN 0.744 nan 8.150 nan 0.000 0.443 414 T N -2.716 111.840 114.554 0.004 0.000 3.088 414 T HA 0.020 4.365 4.350 -0.007 0.000 0.259 414 T C 1.759 176.470 174.700 0.019 0.000 1.122 414 T CA 1.073 63.181 62.100 0.012 0.000 1.095 414 T CB -0.012 68.863 68.868 0.010 0.000 0.930 414 T HN 0.516 nan 8.240 nan 0.000 0.508 415 Q N 0.633 120.440 119.800 0.011 0.000 2.123 415 Q HA -0.139 4.197 4.340 -0.007 0.000 0.199 415 Q C 2.461 178.465 176.000 0.008 0.000 0.966 415 Q CA 1.299 57.109 55.803 0.011 0.000 0.845 415 Q CB -0.119 28.620 28.738 0.002 0.000 0.907 415 Q HN 0.554 nan 8.270 nan 0.000 0.439 416 Q N 0.307 120.105 119.800 -0.003 0.000 2.167 416 Q HA -0.104 4.232 4.340 -0.007 0.000 0.202 416 Q C 1.717 177.712 176.000 -0.008 0.000 0.970 416 Q CA 1.323 57.116 55.803 -0.016 0.000 0.855 416 Q CB -0.125 28.597 28.738 -0.027 0.000 0.911 416 Q HN 0.489 nan 8.270 nan 0.000 0.438 417 L N -0.591 120.643 121.223 0.019 0.000 2.156 417 L HA -0.091 4.245 4.340 -0.007 0.000 0.208 417 L C 2.199 179.138 176.870 0.115 0.000 1.095 417 L CA 0.718 55.589 54.840 0.052 0.000 0.770 417 L CB -0.410 41.686 42.059 0.062 0.000 0.914 417 L HN 0.247 nan 8.230 nan 0.000 0.439 418 L N -1.036 120.260 121.223 0.122 0.000 2.131 418 L HA -0.092 4.244 4.340 -0.007 0.000 0.206 418 L C 2.711 179.609 176.870 0.047 0.000 1.087 418 L CA 0.711 55.668 54.840 0.196 0.000 0.767 418 L CB -0.292 41.858 42.059 0.153 0.000 0.917 418 L HN 0.164 nan 8.230 nan 0.000 0.441 419 S N -0.241 115.457 115.700 -0.003 0.000 2.368 419 S HA -0.209 4.257 4.470 -0.007 0.000 0.225 419 S C 2.026 176.560 174.600 -0.110 0.000 1.030 419 S CA 1.320 59.489 58.200 -0.051 0.000 0.999 419 S CB -0.226 62.947 63.200 -0.045 0.000 0.844 419 S HN 0.261 nan 8.310 nan 0.000 0.459 420 R N 1.614 122.048 120.500 -0.112 0.000 2.075 420 R HA 0.034 4.369 4.340 -0.007 0.000 0.232 420 R C 2.290 178.438 176.300 -0.252 0.000 1.126 420 R CA 1.716 57.728 56.100 -0.147 0.000 0.963 420 R CB -1.282 28.956 30.300 -0.104 0.000 0.858 420 R HN 0.360 nan 8.270 nan 0.000 0.435 421 G N 0.047 108.616 108.800 -0.385 0.000 2.446 421 G HA2 -0.238 3.718 3.960 -0.007 0.000 0.217 421 G HA3 -0.238 3.718 3.960 -0.007 0.000 0.217 421 G C 1.438 175.686 174.900 -1.086 0.000 1.168 421 G CA 1.376 45.894 45.100 -0.969 0.000 0.771 421 G HN 0.354 nan 8.290 nan 0.000 0.551 422 V N -1.044 118.415 119.914 -0.757 0.000 2.490 422 V HA -0.003 4.113 4.120 -0.007 0.000 0.250 422 V C 2.567 178.519 176.094 -0.237 0.000 1.061 422 V CA 2.077 64.151 62.300 -0.377 0.000 1.064 422 V CB -0.577 31.170 31.823 -0.128 0.000 0.670 422 V HN 0.293 nan 8.190 nan 0.000 0.461 423 R N 0.060 120.424 120.500 -0.226 0.000 2.062 423 R HA 0.245 4.581 4.340 -0.007 0.000 0.226 423 R C 2.369 178.587 176.300 -0.138 0.000 1.125 423 R CA 1.585 57.593 56.100 -0.154 0.000 0.966 423 R CB -0.443 29.769 30.300 -0.146 0.000 0.861 423 R HN 0.467 nan 8.270 nan 0.000 0.433 424 L N -0.060 121.063 121.223 -0.167 0.000 2.141 424 L HA -0.140 4.196 4.340 -0.007 0.000 0.209 424 L C 2.139 178.951 176.870 -0.097 0.000 1.094 424 L CA 1.156 55.925 54.840 -0.119 0.000 0.763 424 L CB -0.609 41.379 42.059 -0.119 0.000 0.908 424 L HN 0.238 nan 8.230 nan 0.000 0.437 425 T N -0.843 113.628 114.554 -0.139 0.000 2.746 425 T HA -0.153 4.193 4.350 -0.007 0.000 0.267 425 T C 1.804 176.480 174.700 -0.041 0.000 1.039 425 T CA 1.177 63.234 62.100 -0.072 0.000 1.142 425 T CB -0.101 68.724 68.868 -0.072 0.000 0.866 425 T HN 0.285 nan 8.240 nan 0.000 0.444 426 E N 1.119 121.287 120.200 -0.054 0.000 2.077 426 E HA -0.003 4.343 4.350 -0.007 0.000 0.193 426 E C 2.332 178.923 176.600 -0.014 0.000 0.989 426 E CA 0.585 56.968 56.400 -0.029 0.000 0.800 426 E CB -0.560 29.121 29.700 -0.031 0.000 0.746 426 E HN 0.421 nan 8.360 nan 0.000 0.452 427 L N 0.357 121.567 121.223 -0.021 0.000 2.127 427 L HA -0.162 4.174 4.340 -0.007 0.000 0.211 427 L C 2.240 179.114 176.870 0.007 0.000 1.089 427 L CA 0.963 55.802 54.840 -0.001 0.000 0.757 427 L CB -0.251 41.803 42.059 -0.009 0.000 0.899 427 L HN 0.142 nan 8.230 nan 0.000 0.434 428 L N -0.922 120.302 121.223 0.000 0.000 2.558 428 L HA -0.001 4.334 4.340 -0.007 0.000 0.225 428 L C 0.869 177.743 176.870 0.007 0.000 1.128 428 L CA 0.002 54.847 54.840 0.008 0.000 0.868 428 L CB -0.233 41.833 42.059 0.012 0.000 1.006 428 L HN 0.107 nan 8.230 nan 0.000 0.454 429 K N 1.447 121.848 120.400 0.000 0.000 2.436 429 K HA 0.147 4.463 4.320 -0.007 0.000 0.275 429 K C -0.086 176.511 176.600 -0.005 0.000 0.999 429 K CA 0.499 56.782 56.287 -0.007 0.000 0.980 429 K CB 0.547 33.039 32.500 -0.013 0.000 0.919 429 K HN 0.021 nan 8.250 nan 0.000 0.484 430 Q N 0.473 120.264 119.800 -0.015 0.000 2.327 430 Q HA 0.279 4.615 4.340 -0.007 0.000 0.265 430 Q C -0.859 175.118 176.000 -0.038 0.000 0.993 430 Q CA -0.546 55.246 55.803 -0.017 0.000 0.885 430 Q CB 1.774 30.505 28.738 -0.011 0.000 1.379 430 Q HN 0.810 nan 8.270 nan 0.000 0.408 431 G N 1.754 110.530 108.800 -0.040 0.000 2.616 431 G HA2 0.201 4.157 3.960 -0.007 0.000 0.268 431 G HA3 0.201 4.157 3.960 -0.007 0.000 0.268 431 G C -0.507 174.324 174.900 -0.115 0.000 1.213 431 G CA -0.233 44.827 45.100 -0.067 0.000 0.926 431 G HN 0.596 nan 8.290 nan 0.000 0.523 432 Q N -1.169 118.498 119.800 -0.221 0.000 2.354 432 Q HA 0.282 4.618 4.340 -0.007 0.000 0.244 432 Q C -0.493 175.307 176.000 -0.333 0.000 0.969 432 Q CA 0.006 55.516 55.803 -0.488 0.000 0.885 432 Q CB 0.616 28.734 28.738 -1.033 0.000 1.241 432 Q HN 0.663 nan 8.270 nan 0.000 0.461 433 Y N -1.187 119.115 120.300 0.004 0.000 4.841 433 Y HA -0.249 4.296 4.550 -0.007 0.000 0.242 433 Y C -0.012 175.884 175.900 -0.007 0.000 1.002 433 Y CA 0.144 58.242 58.100 -0.004 0.000 2.011 433 Y CB -1.683 36.771 38.460 -0.009 0.000 1.554 433 Y HN 0.385 nan 8.280 nan 0.000 0.618 434 S N 0.858 116.610 115.700 0.087 0.000 2.139 434 S HA 0.238 4.704 4.470 -0.007 0.000 0.183 434 S C -2.227 172.387 174.600 0.023 0.000 1.473 434 S CA -0.877 57.352 58.200 0.049 0.000 1.263 434 S CB 0.790 64.009 63.200 0.032 0.000 1.170 434 S HN 0.090 nan 8.310 nan 0.000 0.430 435 P HA 0.170 nan 4.420 nan 0.000 0.269 435 P C -0.663 176.636 177.300 -0.002 0.000 1.209 435 P CA -0.079 63.031 63.100 0.017 0.000 0.776 435 P CB 0.504 32.222 31.700 0.030 0.000 0.876 436 M N 1.554 121.153 119.600 -0.001 0.000 2.336 436 M HA 0.494 4.970 4.480 -0.007 0.000 0.342 436 M C 0.495 176.785 176.300 -0.016 0.000 1.128 436 M CA -0.918 54.373 55.300 -0.014 0.000 1.016 436 M CB 1.968 34.565 32.600 -0.005 0.000 1.665 436 M HN 0.315 nan 8.290 nan 0.000 0.445 437 A N 1.866 124.660 122.820 -0.044 0.000 2.520 437 A HA 0.092 4.407 4.320 -0.007 0.000 0.235 437 A C 1.051 178.633 177.584 -0.003 0.000 1.065 437 A CA -0.273 51.738 52.037 -0.042 0.000 0.764 437 A CB 0.016 18.970 19.000 -0.078 0.000 1.002 437 A HN 0.970 nan 8.150 nan 0.000 0.502 438 I N 1.090 121.678 120.570 0.029 0.000 2.163 438 I HA -0.245 3.921 4.170 -0.007 0.000 0.243 438 I C 2.524 178.651 176.117 0.017 0.000 1.085 438 I CA 2.497 63.818 61.300 0.035 0.000 1.347 438 I CB -0.333 37.699 38.000 0.053 0.000 1.044 438 I HN 0.866 nan 8.210 nan 0.000 0.408 439 E N 0.464 120.665 120.200 0.002 0.000 2.204 439 E HA -0.277 4.069 4.350 -0.007 0.000 0.195 439 E C 1.757 178.343 176.600 -0.024 0.000 0.990 439 E CA 1.692 58.084 56.400 -0.013 0.000 0.821 439 E CB -0.696 28.987 29.700 -0.030 0.000 0.750 439 E HN 0.680 nan 8.360 nan 0.000 0.477 440 E N 0.738 120.920 120.200 -0.030 0.000 2.107 440 E HA -0.118 4.227 4.350 -0.007 0.000 0.191 440 E C 2.307 178.912 176.600 0.007 0.000 0.982 440 E CA 0.863 57.241 56.400 -0.037 0.000 0.809 440 E CB -0.020 29.648 29.700 -0.053 0.000 0.756 440 E HN 0.385 nan 8.360 nan 0.000 0.459 441 Q N 0.346 120.157 119.800 0.018 0.000 2.020 441 Q HA -0.155 4.181 4.340 -0.007 0.000 0.202 441 Q C 2.581 178.618 176.000 0.061 0.000 0.982 441 Q CA 1.765 57.592 55.803 0.039 0.000 0.838 441 Q CB -0.273 28.485 28.738 0.034 0.000 0.899 441 Q HN 0.280 nan 8.270 nan 0.000 0.423 442 V N -0.101 119.847 119.914 0.056 0.000 2.407 442 V HA -0.194 3.922 4.120 -0.007 0.000 0.248 442 V C 2.050 178.220 176.094 0.126 0.000 1.055 442 V CA 1.968 64.318 62.300 0.084 0.000 1.049 442 V CB -0.762 31.102 31.823 0.068 0.000 0.662 442 V HN 0.346 nan 8.190 nan 0.000 0.455 443 A N -0.029 122.843 122.820 0.086 0.000 1.883 443 A HA -0.139 4.177 4.320 -0.007 0.000 0.217 443 A C 2.429 180.190 177.584 0.295 0.000 1.186 443 A CA 2.511 54.623 52.037 0.125 0.000 0.624 443 A CB -1.061 17.954 19.000 0.026 0.000 0.822 443 A HN 0.531 nan 8.150 nan 0.000 0.444 444 V N 0.115 120.174 119.914 0.241 0.000 2.307 444 V HA -0.251 3.865 4.120 -0.007 0.000 0.245 444 V C 2.444 178.623 176.094 0.143 0.000 1.045 444 V CA 2.057 64.493 62.300 0.226 0.000 1.024 444 V CB -0.590 31.328 31.823 0.159 0.000 0.651 444 V HN 0.581 nan 8.190 nan 0.000 0.449 445 I N -1.067 119.578 120.570 0.125 0.000 2.286 445 I HA -0.306 3.860 4.170 -0.007 0.000 0.248 445 I C 2.371 178.552 176.117 0.107 0.000 1.115 445 I CA 2.010 63.364 61.300 0.089 0.000 1.392 445 I CB -0.484 37.559 38.000 0.072 0.000 1.065 445 I HN 0.391 nan 8.210 nan 0.000 0.418 446 Y N 1.867 122.187 120.300 0.034 0.000 2.081 446 Y HA -0.396 4.149 4.550 -0.007 0.000 0.280 446 Y C 2.605 178.533 175.900 0.047 0.000 1.163 446 Y CA 1.896 60.021 58.100 0.042 0.000 1.135 446 Y CB -0.350 38.141 38.460 0.050 0.000 0.970 446 Y HN 0.144 nan 8.280 nan 0.000 0.498 447 A N 0.281 123.241 122.820 0.232 0.000 1.917 447 A HA -0.212 4.104 4.320 -0.007 0.000 0.219 447 A C 2.446 180.056 177.584 0.044 0.000 1.182 447 A CA 2.096 54.180 52.037 0.077 0.000 0.633 447 A CB -1.831 17.046 19.000 -0.206 0.000 0.819 447 A HN 0.660 nan 8.150 nan 0.000 0.448 448 G N -0.386 108.406 108.800 -0.014 0.000 2.484 448 G HA2 -0.140 3.816 3.960 -0.007 0.000 0.215 448 G HA3 -0.140 3.816 3.960 -0.007 0.000 0.215 448 G C 1.561 176.409 174.900 -0.088 0.000 1.219 448 G CA 2.138 47.203 45.100 -0.059 0.000 0.791 448 G HN 1.137 nan 8.290 nan 0.000 0.550 449 V N -1.850 118.007 119.914 -0.094 0.000 3.305 449 V HA 0.215 4.331 4.120 -0.007 0.000 0.269 449 V C 2.091 178.075 176.094 -0.185 0.000 1.157 449 V CA 1.102 63.329 62.300 -0.122 0.000 1.157 449 V CB -0.341 31.426 31.823 -0.094 0.000 0.772 449 V HN 0.146 nan 8.190 nan 0.000 0.498 450 R N 0.721 121.079 120.500 -0.237 0.000 2.362 450 R HA 0.383 4.719 4.340 -0.007 0.000 0.227 450 R C 1.720 177.810 176.300 -0.349 0.000 0.905 450 R CA 0.683 56.604 56.100 -0.298 0.000 1.067 450 R CB 0.388 30.433 30.300 -0.425 0.000 1.078 450 R HN 0.783 nan 8.270 nan 0.000 0.516 451 G N 0.234 108.875 108.800 -0.265 0.000 2.184 451 G HA2 -0.305 3.651 3.960 -0.007 0.000 0.206 451 G HA3 -0.305 3.651 3.960 -0.007 0.000 0.206 451 G C 0.543 175.259 174.900 -0.306 0.000 0.995 451 G CA -0.110 44.812 45.100 -0.298 0.000 0.651 451 G HN 0.345 nan 8.290 nan 0.000 0.511 452 Y N 0.626 120.822 120.300 -0.173 0.000 2.639 452 Y HA 0.274 4.820 4.550 -0.007 0.000 0.297 452 Y C 2.570 178.277 175.900 -0.322 0.000 1.151 452 Y CA 1.323 59.306 58.100 -0.195 0.000 1.335 452 Y CB -0.017 38.351 38.460 -0.155 0.000 0.994 452 Y HN 0.378 nan 8.280 nan 0.000 0.548 453 L N -1.100 120.003 121.223 -0.200 0.000 2.616 453 L HA 0.040 4.376 4.340 -0.007 0.000 0.229 453 L C 1.219 177.964 176.870 -0.209 0.000 1.110 453 L CA 0.018 54.676 54.840 -0.302 0.000 0.884 453 L CB -0.058 41.836 42.059 -0.276 0.000 1.115 453 L HN 0.038 nan 8.230 nan 0.000 0.481 454 D N 1.396 121.695 120.400 -0.168 0.000 2.182 454 D HA -0.164 4.472 4.640 -0.007 0.000 0.201 454 D C 1.745 177.982 176.300 -0.106 0.000 0.986 454 D CA 1.377 55.298 54.000 -0.132 0.000 0.847 454 D CB 0.150 40.872 40.800 -0.130 0.000 0.942 454 D HN 0.257 nan 8.370 nan 0.000 0.467 455 K N -0.422 119.915 120.400 -0.105 0.000 2.404 455 K HA 0.188 4.503 4.320 -0.007 0.000 0.194 455 K C 0.347 176.913 176.600 -0.057 0.000 1.023 455 K CA -0.101 56.145 56.287 -0.069 0.000 1.094 455 K CB 0.549 33.017 32.500 -0.053 0.000 0.841 455 K HN 0.059 nan 8.250 nan 0.000 0.523 456 L N 1.695 122.865 121.223 -0.089 0.000 2.350 456 L HA 0.182 4.517 4.340 -0.007 0.000 0.275 456 L C 0.211 177.058 176.870 -0.039 0.000 1.099 456 L CA -0.560 54.245 54.840 -0.059 0.000 0.808 456 L CB 1.023 43.000 42.059 -0.135 0.000 1.149 456 L HN 0.067 nan 8.230 nan 0.000 0.442 457 E N 3.407 123.607 120.200 0.001 0.000 2.413 457 E HA -0.017 4.329 4.350 -0.007 0.000 0.263 457 E C -1.574 175.026 176.600 -0.001 0.000 1.015 457 E CA -1.297 55.104 56.400 0.002 0.000 0.916 457 E CB 0.697 30.409 29.700 0.020 0.000 0.947 457 E HN 0.373 nan 8.360 nan 0.000 0.440 458 P HA -0.184 nan 4.420 nan 0.000 0.218 458 P C 1.028 178.330 177.300 0.004 0.000 1.148 458 P CA 1.176 64.265 63.100 -0.019 0.000 0.822 458 P CB 0.171 31.857 31.700 -0.023 0.000 0.784 459 S N -0.961 114.749 115.700 0.017 0.000 2.507 459 S HA -0.046 4.419 4.470 -0.007 0.000 0.235 459 S C 1.539 176.176 174.600 0.062 0.000 0.988 459 S CA 0.881 59.098 58.200 0.029 0.000 0.944 459 S CB -0.712 62.503 63.200 0.024 0.000 0.762 459 S HN 0.227 nan 8.310 nan 0.000 0.526 460 K N 0.142 120.592 120.400 0.084 0.000 2.353 460 K HA 0.331 4.647 4.320 -0.007 0.000 0.195 460 K C 1.207 177.912 176.600 0.175 0.000 1.031 460 K CA -0.131 56.256 56.287 0.165 0.000 1.079 460 K CB 0.085 32.716 32.500 0.219 0.000 0.857 460 K HN 0.245 nan 8.250 nan 0.000 0.535 461 I N 1.341 121.960 120.570 0.082 0.000 2.226 461 I HA -0.226 3.940 4.170 -0.007 0.000 0.245 461 I C 1.887 178.073 176.117 0.113 0.000 1.100 461 I CA 1.710 63.042 61.300 0.055 0.000 1.374 461 I CB -1.338 36.656 38.000 -0.010 0.000 1.057 461 I HN 0.104 nan 8.210 nan 0.000 0.413 462 T N 0.737 115.348 114.554 0.095 0.000 2.746 462 T HA -0.204 4.141 4.350 -0.007 0.000 0.267 462 T C 2.004 176.784 174.700 0.134 0.000 1.039 462 T CA 1.445 63.601 62.100 0.093 0.000 1.142 462 T CB -0.115 68.789 68.868 0.059 0.000 0.866 462 T HN 0.289 nan 8.240 nan 0.000 0.444 463 K N 0.006 120.517 120.400 0.186 0.000 2.057 463 K HA -0.080 4.235 4.320 -0.007 0.000 0.207 463 K C 2.052 178.841 176.600 0.315 0.000 1.049 463 K CA 1.166 57.609 56.287 0.261 0.000 0.931 463 K CB -0.300 32.396 32.500 0.326 0.000 0.714 463 K HN 0.308 nan 8.250 nan 0.000 0.440 464 F N 2.153 122.135 119.950 0.054 0.000 2.095 464 F HA -0.224 4.299 4.527 -0.007 0.000 0.298 464 F C 2.327 178.084 175.800 -0.072 0.000 1.104 464 F CA 2.051 59.842 58.000 -0.349 0.000 1.232 464 F CB -0.240 38.389 39.000 -0.618 0.000 0.987 464 F HN 0.185 nan 8.300 nan 0.000 0.475 465 E N 0.255 120.547 120.200 0.153 0.000 2.049 465 E HA -0.314 4.032 4.350 -0.007 0.000 0.198 465 E C 1.927 178.548 176.600 0.036 0.000 1.007 465 E CA 2.087 58.553 56.400 0.111 0.000 0.809 465 E CB -0.453 29.318 29.700 0.118 0.000 0.749 465 E HN 0.618 nan 8.360 nan 0.000 0.450 466 N N -0.187 118.542 118.700 0.048 0.000 2.166 466 N HA -0.156 4.580 4.740 -0.007 0.000 0.186 466 N C 1.790 177.307 175.510 0.012 0.000 1.019 466 N CA 1.029 54.099 53.050 0.032 0.000 0.856 466 N CB -0.149 38.373 38.487 0.059 0.000 0.993 466 N HN 0.212 nan 8.380 nan 0.000 0.426 467 A N 0.433 123.289 122.820 0.060 0.000 1.929 467 A HA -0.102 4.214 4.320 -0.007 0.000 0.216 467 A C 1.908 179.403 177.584 -0.148 0.000 1.176 467 A CA 0.786 52.910 52.037 0.145 0.000 0.628 467 A CB -0.696 18.582 19.000 0.464 0.000 0.816 467 A HN 0.390 nan 8.150 nan 0.000 0.444 468 F N 0.007 119.512 119.950 -0.741 0.000 2.146 468 F HA -0.062 4.460 4.527 -0.007 0.000 0.298 468 F C 1.751 177.178 175.800 -0.622 0.000 1.096 468 F CA 1.441 58.647 58.000 -1.324 0.000 1.275 468 F CB -0.274 37.999 39.000 -1.212 0.000 1.008 468 F HN 0.184 nan 8.300 nan 0.000 0.480 469 L N 0.538 121.516 121.223 -0.408 0.000 2.005 469 L HA -0.152 4.183 4.340 -0.007 0.000 0.207 469 L C 2.792 179.480 176.870 -0.303 0.000 1.072 469 L CA 2.294 56.920 54.840 -0.356 0.000 0.744 469 L CB -1.214 40.763 42.059 -0.136 0.000 0.895 469 L HN 0.334 nan 8.230 nan 0.000 0.433 470 S N -2.204 113.387 115.700 -0.181 0.000 2.442 470 S HA -0.273 4.193 4.470 -0.007 0.000 0.236 470 S C 2.038 176.578 174.600 -0.101 0.000 1.007 470 S CA 1.173 59.307 58.200 -0.109 0.000 0.965 470 S CB -0.877 62.302 63.200 -0.036 0.000 0.773 470 S HN 0.704 nan 8.310 nan 0.000 0.504 471 H N 2.428 121.336 119.070 -0.269 0.000 2.307 471 H HA 0.022 4.574 4.556 -0.007 0.000 0.303 471 H C 2.150 177.337 175.328 -0.236 0.000 1.073 471 H CA 2.219 58.132 56.048 -0.224 0.000 1.338 471 H CB -0.632 28.969 29.762 -0.270 0.000 1.389 471 H HN 0.301 nan 8.280 nan 0.000 0.503 472 V N -0.834 118.728 119.914 -0.586 0.000 2.515 472 V HA -0.132 3.983 4.120 -0.007 0.000 0.250 472 V C 2.424 178.329 176.094 -0.314 0.000 1.058 472 V CA 1.923 63.921 62.300 -0.503 0.000 1.064 472 V CB -0.880 30.562 31.823 -0.634 0.000 0.675 472 V HN 0.411 nan 8.190 nan 0.000 0.461 473 I N 0.936 121.341 120.570 -0.276 0.000 2.394 473 I HA -0.154 4.012 4.170 -0.007 0.000 0.251 473 I C 2.809 178.827 176.117 -0.166 0.000 1.136 473 I CA 1.740 62.927 61.300 -0.188 0.000 1.425 473 I CB -0.272 37.637 38.000 -0.152 0.000 1.079 473 I HN 0.450 nan 8.210 nan 0.000 0.425 474 S N 0.107 115.699 115.700 -0.180 0.000 2.341 474 S HA -0.091 4.375 4.470 -0.007 0.000 0.216 474 S C 1.907 176.382 174.600 -0.208 0.000 1.034 474 S CA 0.875 58.986 58.200 -0.147 0.000 0.964 474 S CB 0.093 63.243 63.200 -0.083 0.000 0.882 474 S HN 0.322 nan 8.310 nan 0.000 0.469 475 Q N -0.200 119.394 119.800 -0.343 0.000 2.384 475 Q HA 0.213 4.548 4.340 -0.007 0.000 0.207 475 Q C -0.023 175.523 176.000 -0.757 0.000 0.904 475 Q CA 0.501 55.994 55.803 -0.517 0.000 0.933 475 Q CB 0.266 28.653 28.738 -0.585 0.000 1.077 475 Q HN 0.687 nan 8.270 nan 0.000 0.522 476 H N -0.095 118.805 119.070 -0.283 0.000 2.651 476 H HA 0.237 4.788 4.556 -0.007 0.000 0.241 476 H C 0.864 176.075 175.328 -0.194 0.000 1.225 476 H CA -0.229 55.678 56.048 -0.235 0.000 0.942 476 H CB 0.874 30.463 29.762 -0.288 0.000 1.996 476 H HN 0.077 nan 8.280 nan 0.000 0.600 477 Q N 0.795 120.532 119.800 -0.106 0.000 2.181 477 Q HA -0.081 4.255 4.340 -0.007 0.000 0.205 477 Q C 2.190 178.150 176.000 -0.067 0.000 0.980 477 Q CA 1.259 57.007 55.803 -0.092 0.000 0.862 477 Q CB 0.101 28.783 28.738 -0.093 0.000 0.905 477 Q HN 0.536 nan 8.270 nan 0.000 0.429 478 A N 0.813 123.601 122.820 -0.054 0.000 1.933 478 A HA -0.132 4.183 4.320 -0.007 0.000 0.218 478 A C 1.989 179.552 177.584 -0.035 0.000 1.175 478 A CA 0.959 52.972 52.037 -0.039 0.000 0.628 478 A CB -0.494 18.488 19.000 -0.031 0.000 0.814 478 A HN 0.366 nan 8.150 nan 0.000 0.444 479 L N -0.319 120.884 121.223 -0.032 0.000 2.044 479 L HA -0.037 4.299 4.340 -0.007 0.000 0.205 479 L C 2.284 179.111 176.870 -0.073 0.000 1.075 479 L CA 1.676 56.483 54.840 -0.055 0.000 0.747 479 L CB -0.910 41.100 42.059 -0.082 0.000 0.903 479 L HN 0.430 nan 8.230 nan 0.000 0.435 480 L N 0.495 121.669 121.223 -0.082 0.000 2.017 480 L HA -0.194 4.142 4.340 -0.007 0.000 0.208 480 L C 3.072 179.905 176.870 -0.061 0.000 1.073 480 L CA 1.559 56.349 54.840 -0.083 0.000 0.745 480 L CB -1.123 40.876 42.059 -0.099 0.000 0.894 480 L HN 0.413 nan 8.230 nan 0.000 0.432 481 S N 0.374 116.041 115.700 -0.056 0.000 2.374 481 S HA -0.303 4.163 4.470 -0.007 0.000 0.227 481 S C 2.122 176.702 174.600 -0.034 0.000 1.037 481 S CA 2.258 60.432 58.200 -0.044 0.000 1.024 481 S CB -0.388 nan 63.200 nan 0.000 0.861 481 S HN 0.149 nan 8.310 nan 0.000 0.456 482 K N 0.996 121.375 120.400 -0.035 0.000 2.026 482 K HA 0.100 4.416 4.320 -0.007 0.000 0.208 482 K C 1.717 178.302 176.600 -0.026 0.000 1.048 482 K CA 1.279 57.549 56.287 -0.028 0.000 0.929 482 K CB -0.569 31.913 32.500 -0.030 0.000 0.713 482 K HN 0.570 nan 8.250 nan 0.000 0.439 483 I N 0.190 120.739 120.570 -0.034 0.000 2.226 483 I HA -0.284 3.881 4.170 -0.007 0.000 0.245 483 I C 2.615 178.722 176.117 -0.015 0.000 1.100 483 I CA 1.366 62.649 61.300 -0.027 0.000 1.374 483 I CB -0.283 37.694 38.000 -0.038 0.000 1.057 483 I HN 0.223 nan 8.210 nan 0.000 0.413 484 R N 0.549 121.038 120.500 -0.018 0.000 2.081 484 R HA -0.156 4.180 4.340 -0.007 0.000 0.235 484 R C 2.211 178.510 176.300 -0.001 0.000 1.131 484 R CA 2.091 58.187 56.100 -0.006 0.000 0.960 484 R CB -0.232 30.061 30.300 -0.012 0.000 0.856 484 R HN 0.264 nan 8.270 nan 0.000 0.436 485 T N 0.738 115.287 114.554 -0.008 0.000 2.770 485 T HA -0.068 4.277 4.350 -0.007 0.000 0.263 485 T C 1.043 175.741 174.700 -0.004 0.000 1.039 485 T CA 1.415 63.512 62.100 -0.005 0.000 1.142 485 T CB -0.247 68.615 68.868 -0.009 0.000 0.868 485 T HN 0.299 nan 8.240 nan 0.000 0.435 486 D N 0.562 120.958 120.400 -0.006 0.000 2.219 486 D HA 0.096 4.731 4.640 -0.007 0.000 0.205 486 D C 1.797 178.097 176.300 -0.001 0.000 0.970 486 D CA 1.122 55.120 54.000 -0.003 0.000 0.851 486 D CB -0.603 40.195 40.800 -0.004 0.000 0.943 486 D HN 0.506 nan 8.370 nan 0.000 0.488 487 G N 0.558 109.358 108.800 -0.000 0.000 2.155 487 G HA2 -0.328 3.628 3.960 -0.007 0.000 0.257 487 G HA3 -0.328 3.628 3.960 -0.007 0.000 0.257 487 G C 0.412 175.315 174.900 0.006 0.000 0.983 487 G CA 0.757 45.858 45.100 0.003 0.000 0.676 487 G HN 0.480 nan 8.290 nan 0.000 0.528 488 K N -0.654 119.750 120.400 0.005 0.000 2.536 488 K HA 0.631 4.947 4.320 -0.007 0.000 0.269 488 K C -0.712 175.894 176.600 0.009 0.000 0.965 488 K CA -1.225 55.068 56.287 0.011 0.000 0.860 488 K CB 1.294 33.800 32.500 0.010 0.000 1.423 488 K HN 0.062 nan 8.250 nan 0.000 0.438 489 I N 3.458 124.041 120.570 0.021 0.000 2.291 489 I HA 0.079 4.244 4.170 -0.007 0.000 0.292 489 I C 0.659 176.789 176.117 0.022 0.000 1.064 489 I CA -0.260 61.051 61.300 0.019 0.000 1.269 489 I CB 1.217 39.245 38.000 0.047 0.000 1.418 489 I HN 0.604 nan 8.210 nan 0.000 0.485 490 S N 3.584 119.290 115.700 0.009 0.000 2.641 490 S HA 0.188 4.654 4.470 -0.007 0.000 0.261 490 S C 1.006 175.617 174.600 0.019 0.000 1.257 490 S CA -0.444 57.763 58.200 0.012 0.000 0.983 490 S CB 1.129 64.332 63.200 0.004 0.000 0.990 490 S HN 0.676 nan 8.310 nan 0.000 0.572 491 E N 0.203 120.415 120.200 0.020 0.000 2.106 491 E HA -0.157 4.189 4.350 -0.007 0.000 0.192 491 E C 1.990 178.602 176.600 0.020 0.000 0.984 491 E CA 1.259 57.675 56.400 0.026 0.000 0.806 491 E CB -0.141 29.573 29.700 0.023 0.000 0.750 491 E HN 0.822 nan 8.360 nan 0.000 0.458 492 E N -0.018 120.187 120.200 0.009 0.000 2.051 492 E HA -0.161 4.185 4.350 -0.007 0.000 0.192 492 E C 1.905 178.497 176.600 -0.013 0.000 0.991 492 E CA 1.857 58.257 56.400 0.001 0.000 0.799 492 E CB -0.126 29.573 29.700 -0.002 0.000 0.748 492 E HN 0.001 nan 8.360 nan 0.000 0.449 493 S N 0.155 115.842 115.700 -0.021 0.000 2.402 493 S HA -0.129 4.336 4.470 -0.007 0.000 0.229 493 S C 1.480 176.035 174.600 -0.075 0.000 1.021 493 S CA 1.092 59.260 58.200 -0.053 0.000 0.974 493 S CB -0.399 62.770 63.200 -0.052 0.000 0.800 493 S HN 0.414 nan 8.310 nan 0.000 0.484 494 D N 1.790 122.178 120.400 -0.019 0.000 2.084 494 D HA -0.034 4.601 4.640 -0.007 0.000 0.194 494 D C 2.030 178.349 176.300 0.031 0.000 0.990 494 D CA 1.414 55.431 54.000 0.028 0.000 0.826 494 D CB -0.359 40.504 40.800 0.106 0.000 0.971 494 D HN 0.280 nan 8.370 nan 0.000 0.453 495 A N 0.138 122.977 122.820 0.032 0.000 1.877 495 A HA -0.181 4.135 4.320 -0.007 0.000 0.216 495 A C 2.182 179.767 177.584 0.001 0.000 1.186 495 A CA 2.143 54.203 52.037 0.037 0.000 0.620 495 A CB -0.676 18.343 19.000 0.032 0.000 0.822 495 A HN 0.199 nan 8.150 nan 0.000 0.443 496 K N -0.885 119.492 120.400 -0.037 0.000 2.097 496 K HA -0.061 4.255 4.320 -0.007 0.000 0.206 496 K C 1.692 178.207 176.600 -0.142 0.000 1.049 496 K CA 0.990 57.233 56.287 -0.073 0.000 0.933 496 K CB -0.394 32.062 32.500 -0.074 0.000 0.717 496 K HN 0.306 nan 8.250 nan 0.000 0.442 497 L N 1.311 122.416 121.223 -0.197 0.000 2.056 497 L HA -0.095 4.241 4.340 -0.007 0.000 0.207 497 L C 2.124 178.865 176.870 -0.214 0.000 1.078 497 L CA 1.822 56.460 54.840 -0.335 0.000 0.749 497 L CB -0.754 40.894 42.059 -0.685 0.000 0.901 497 L HN 0.209 nan 8.230 nan 0.000 0.433 498 K N -0.665 119.713 120.400 -0.036 0.000 2.020 498 K HA -0.229 4.087 4.320 -0.007 0.000 0.212 498 K C 1.974 178.603 176.600 0.047 0.000 1.050 498 K CA 1.780 58.143 56.287 0.126 0.000 0.929 498 K CB -0.152 32.479 32.500 0.219 0.000 0.714 498 K HN 0.336 nan 8.250 nan 0.000 0.443 499 E N 0.520 120.735 120.200 0.026 0.000 2.049 499 E HA -0.224 4.122 4.350 -0.007 0.000 0.198 499 E C 2.160 178.775 176.600 0.024 0.000 1.007 499 E CA 1.788 58.208 56.400 0.032 0.000 0.809 499 E CB -0.227 29.484 29.700 0.019 0.000 0.749 499 E HN 0.427 nan 8.360 nan 0.000 0.450 500 I N 0.642 121.183 120.570 -0.048 0.000 2.142 500 I HA -0.268 3.898 4.170 -0.007 0.000 0.240 500 I C 2.522 178.722 176.117 0.137 0.000 1.078 500 I CA 0.882 62.167 61.300 -0.025 0.000 1.343 500 I CB -0.375 37.456 38.000 -0.281 0.000 1.046 500 I HN -0.047 nan 8.210 nan 0.000 0.405 501 V N 0.438 120.365 119.914 0.022 0.000 2.295 501 V HA -0.278 3.838 4.120 -0.007 0.000 0.246 501 V C 2.499 178.551 176.094 -0.069 0.000 1.049 501 V CA 2.541 64.774 62.300 -0.111 0.000 1.024 501 V CB -1.305 30.109 31.823 -0.681 0.000 0.648 501 V HN 0.488 nan 8.190 nan 0.000 0.447 502 T N -0.057 114.457 114.554 -0.066 0.000 2.788 502 T HA -0.183 4.162 4.350 -0.007 0.000 0.268 502 T C 1.719 176.521 174.700 0.169 0.000 1.044 502 T CA 1.870 64.057 62.100 0.146 0.000 1.139 502 T CB -0.483 68.513 68.868 0.213 0.000 0.867 502 T HN 0.595 nan 8.240 nan 0.000 0.454 503 N N 0.151 118.949 118.700 0.164 0.000 2.080 503 N HA -0.025 4.711 4.740 -0.007 0.000 0.189 503 N C 1.702 177.330 175.510 0.196 0.000 1.036 503 N CA 0.987 54.138 53.050 0.168 0.000 0.846 503 N CB -0.238 38.352 38.487 0.173 0.000 1.015 503 N HN 0.255 nan 8.380 nan 0.000 0.423 504 F N 2.010 122.040 119.950 0.133 0.000 2.134 504 F HA -0.131 4.392 4.527 -0.007 0.000 0.299 504 F C 2.164 178.091 175.800 0.213 0.000 1.097 504 F CA 0.851 58.923 58.000 0.119 0.000 1.264 504 F CB -0.292 38.819 39.000 0.186 0.000 1.001 504 F HN -0.035 nan 8.300 nan 0.000 0.479 505 L N 0.840 122.318 121.223 0.424 0.000 2.083 505 L HA -0.056 4.280 4.340 -0.007 0.000 0.209 505 L C 2.361 179.373 176.870 0.237 0.000 1.083 505 L CA 2.054 57.157 54.840 0.439 0.000 0.752 505 L CB -1.284 40.988 42.059 0.354 0.000 0.899 505 L HN 0.146 nan 8.230 nan 0.000 0.433 506 A N -0.853 122.059 122.820 0.154 0.000 2.015 506 A HA 0.021 4.337 4.320 -0.007 0.000 0.219 506 A C 2.182 179.789 177.584 0.039 0.000 1.163 506 A CA 1.316 53.409 52.037 0.094 0.000 0.646 506 A CB -1.181 17.869 19.000 0.083 0.000 0.806 506 A HN 0.535 nan 8.150 nan 0.000 0.448 507 G N -2.108 106.680 108.800 -0.021 0.000 2.887 507 G HA2 0.267 4.223 3.960 -0.007 0.000 0.211 507 G HA3 0.267 4.223 3.960 -0.007 0.000 0.211 507 G C 0.279 175.091 174.900 -0.147 0.000 1.152 507 G CA -0.253 44.787 45.100 -0.101 0.000 0.769 507 G HN 0.352 nan 8.290 nan 0.000 0.541 508 F N 2.105 121.879 119.950 -0.292 0.000 2.495 508 F HA 0.448 4.971 4.527 -0.007 0.000 0.365 508 F C 0.511 176.271 175.800 -0.067 0.000 1.090 508 F CA -0.710 57.148 58.000 -0.236 0.000 1.235 508 F CB 0.824 39.783 39.000 -0.068 0.000 1.119 508 F HN 0.068 nan 8.300 nan 0.000 0.562 509 E N 0.000 119.761 120.200 -0.731 0.000 2.725 509 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 509 E CA 0.000 56.116 56.400 -0.474 0.000 0.976 509 E CB 0.000 29.511 29.700 -0.315 0.000 0.812 509 E HN 0.000 nan 8.360 nan 0.000 0.440