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 2iwm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLGSSSLSIR TTDDKSLFAR TMDFTMEPDS KVIIVPRNYG IRLLEKENVV DATA SEQUENCE INNSYAFVGM GSTDITSPVL YDGVNEKGLM GAMLYYATFA TYADEPKKGT DATA SEQUENCE RGINPVYVIS QVLGNCVTVD DVIEKLTSYT LLNEANIILG FAPPLHYTFT DATA SEQUENCE DASGESIVIE PDKTGITIHR KTIGVMTNSP GYEWHQTNLR AYIGVTPNPP DATA SEQUENCE QDIMMGDLDL TPFGQGAGGL GLPGDFTPSA RFLRVAYWKK YTEKAKNETE DATA SEQUENCE GVTNLFHILS SVNIPKGVVL TNEGKTDYTI YTSAMCAQSK NYYFKLYDNS DATA SEQUENCE RISAVSLMAE NLNSQDLITF EWDRKQDIKQ LNQV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.822 176.300 -0.797 0.000 1.140 1 M CA 0.000 54.646 55.300 -1.091 0.000 0.988 1 M CB 0.000 32.248 32.600 -0.587 0.000 1.302 2 L N 1.029 121.905 121.223 -0.580 0.000 4.462 2 L HA 0.530 4.870 4.340 -0.000 0.000 0.441 2 L C -0.078 176.581 176.870 -0.352 0.000 1.051 2 L CA 0.393 54.849 54.840 -0.640 0.000 1.640 2 L CB 1.365 43.324 42.059 -0.166 0.000 1.727 2 L HN 0.895 nan 8.230 nan 0.000 0.627 3 G N -0.625 108.053 108.800 -0.203 0.000 2.466 3 G HA2 0.592 4.552 3.960 -0.000 0.000 0.291 3 G HA3 0.592 4.552 3.960 -0.000 0.000 0.291 3 G C -1.514 173.364 174.900 -0.037 0.000 1.460 3 G CA 0.161 45.238 45.100 -0.038 0.000 0.791 3 G HN -0.036 nan 8.290 nan 0.000 0.505 4 S N -1.496 114.218 115.700 0.023 0.000 2.727 4 S HA 0.649 5.119 4.470 -0.000 0.000 0.275 4 S C -1.009 173.616 174.600 0.042 0.000 0.995 4 S CA -0.750 57.445 58.200 -0.008 0.000 0.893 4 S CB 1.018 64.202 63.200 -0.026 0.000 1.135 4 S HN 1.278 nan 8.310 nan 0.000 0.460 5 S N 1.192 116.893 115.700 0.001 0.000 2.548 5 S HA 0.969 5.439 4.470 -0.000 0.000 0.286 5 S C -0.764 173.807 174.600 -0.048 0.000 1.098 5 S CA -0.599 57.602 58.200 0.002 0.000 0.930 5 S CB 1.849 65.052 63.200 0.006 0.000 1.070 5 S HN 1.259 nan 8.310 nan 0.000 0.480 6 S N 1.605 117.267 115.700 -0.063 0.000 2.570 6 S HA 0.897 5.367 4.470 -0.000 0.000 0.270 6 S C -1.216 173.303 174.600 -0.135 0.000 1.149 6 S CA -0.955 57.158 58.200 -0.145 0.000 0.837 6 S CB 1.180 64.361 63.200 -0.032 0.000 1.124 6 S HN 1.116 nan 8.310 nan 0.000 0.465 7 L N -1.057 120.037 121.223 -0.214 0.000 2.671 7 L HA 0.951 5.291 4.340 -0.000 0.000 0.259 7 L C -0.968 175.881 176.870 -0.035 0.000 1.021 7 L CA -0.874 53.914 54.840 -0.086 0.000 0.871 7 L CB 1.545 43.543 42.059 -0.102 0.000 1.472 7 L HN 0.978 nan 8.230 nan 0.000 0.410 8 S N 0.633 116.382 115.700 0.082 0.000 2.599 8 S HA 0.948 5.418 4.470 -0.000 0.000 0.294 8 S C -0.519 174.108 174.600 0.044 0.000 1.094 8 S CA -0.494 57.785 58.200 0.133 0.000 0.931 8 S CB 1.949 65.283 63.200 0.222 0.000 1.093 8 S HN 1.087 nan 8.310 nan 0.000 0.488 9 I N -1.971 118.619 120.570 0.035 0.000 3.195 9 I HA 0.870 5.040 4.170 -0.000 0.000 0.313 9 I C -1.170 174.954 176.117 0.011 0.000 1.237 9 I CA -1.329 59.975 61.300 0.006 0.000 0.963 9 I CB 2.129 40.116 38.000 -0.020 0.000 1.278 9 I HN 0.683 nan 8.210 nan 0.000 0.460 10 R N 1.612 122.112 120.500 -0.000 0.000 2.561 10 R HA 0.625 4.965 4.340 -0.000 0.000 0.297 10 R C -0.651 175.643 176.300 -0.010 0.000 0.969 10 R CA -0.087 56.014 56.100 0.001 0.000 0.879 10 R CB 1.717 32.019 30.300 0.003 0.000 1.178 10 R HN 0.966 nan 8.270 nan 0.000 0.445 11 T N -0.465 114.082 114.554 -0.012 0.000 2.816 11 T HA 0.125 4.475 4.350 -0.000 0.000 0.282 11 T C 1.165 175.858 174.700 -0.012 0.000 0.993 11 T CA 0.044 62.134 62.100 -0.018 0.000 0.994 11 T CB 1.193 70.047 68.868 -0.022 0.000 1.025 11 T HN 0.691 nan 8.240 nan 0.000 0.529 12 T N -2.613 111.934 114.554 -0.013 0.000 3.163 12 T HA 0.022 4.372 4.350 -0.000 0.000 0.260 12 T C 0.961 175.656 174.700 -0.007 0.000 1.156 12 T CA 0.507 62.602 62.100 -0.009 0.000 1.072 12 T CB -0.401 68.461 68.868 -0.010 0.000 0.937 12 T HN 0.603 nan 8.240 nan 0.000 0.528 13 D N 1.371 121.766 120.400 -0.008 0.000 2.339 13 D HA 0.070 4.710 4.640 -0.000 0.000 0.217 13 D C 0.230 176.529 176.300 -0.001 0.000 1.050 13 D CA -0.026 53.970 54.000 -0.006 0.000 0.856 13 D CB -0.250 40.544 40.800 -0.009 0.000 0.922 13 D HN 0.307 nan 8.370 nan 0.000 0.518 14 D N 0.282 120.682 120.400 -0.001 0.000 2.870 14 D HA -0.185 4.455 4.640 -0.000 0.000 0.228 14 D C -0.266 176.038 176.300 0.006 0.000 1.147 14 D CA 0.753 54.755 54.000 0.002 0.000 0.757 14 D CB -1.011 39.791 40.800 0.002 0.000 1.091 14 D HN 0.423 nan 8.370 nan 0.000 0.429 15 K N 0.161 120.565 120.400 0.006 0.000 2.164 15 K HA 0.562 4.882 4.320 -0.000 0.000 0.258 15 K C -0.043 176.567 176.600 0.017 0.000 0.951 15 K CA -0.541 55.754 56.287 0.014 0.000 0.844 15 K CB 1.905 34.413 32.500 0.013 0.000 1.099 15 K HN -0.180 nan 8.250 nan 0.000 0.435 16 S N 2.006 117.724 115.700 0.031 0.000 2.475 16 S HA 0.523 4.993 4.470 -0.000 0.000 0.298 16 S C -0.794 173.845 174.600 0.065 0.000 1.119 16 S CA -0.749 57.478 58.200 0.044 0.000 1.085 16 S CB 0.562 63.792 63.200 0.049 0.000 1.028 16 S HN 0.286 nan 8.310 nan 0.000 0.489 17 L N 2.927 124.190 121.223 0.067 0.000 2.388 17 L HA 0.666 5.006 4.340 -0.000 0.000 0.264 17 L C -0.857 176.109 176.870 0.160 0.000 0.998 17 L CA -0.460 54.434 54.840 0.091 0.000 0.817 17 L CB 1.450 43.509 42.059 -0.001 0.000 1.338 17 L HN 0.653 nan 8.230 nan 0.000 0.414 18 F N 1.914 121.882 119.950 0.030 0.000 2.546 18 F HA 0.909 5.436 4.527 -0.000 0.000 0.320 18 F C -0.586 175.248 175.800 0.056 0.000 1.076 18 F CA -0.566 57.456 58.000 0.038 0.000 0.928 18 F CB 1.729 40.763 39.000 0.057 0.000 1.189 18 F HN 0.559 nan 8.300 nan 0.000 0.465 19 A N 4.650 126.951 122.820 -0.864 0.000 2.572 19 A HA 0.908 5.228 4.320 -0.000 0.000 0.295 19 A C -1.606 175.550 177.584 -0.714 0.000 1.072 19 A CA -0.967 50.746 52.037 -0.539 0.000 0.691 19 A CB 1.821 20.752 19.000 -0.114 0.000 1.291 19 A HN 0.957 nan 8.150 nan 0.000 0.404 20 R N -0.550 119.755 120.500 -0.324 0.000 2.626 20 R HA 0.706 5.046 4.340 -0.000 0.000 0.274 20 R C -0.417 175.797 176.300 -0.143 0.000 1.031 20 R CA 0.056 56.025 56.100 -0.219 0.000 0.898 20 R CB 0.584 30.818 30.300 -0.110 0.000 1.222 20 R HN 0.827 nan 8.270 nan 0.000 0.455 21 T N -0.362 114.093 114.554 -0.165 0.000 2.882 21 T HA 0.545 4.895 4.350 -0.000 0.000 0.287 21 T C 0.091 174.600 174.700 -0.317 0.000 1.014 21 T CA -0.814 61.143 62.100 -0.239 0.000 1.049 21 T CB 0.966 69.731 68.868 -0.171 0.000 1.001 21 T HN 0.691 nan 8.240 nan 0.000 0.525 22 M N 2.196 121.486 119.600 -0.516 0.000 2.190 22 M HA 0.481 4.961 4.480 -0.000 0.000 0.312 22 M C -2.109 173.981 176.300 -0.349 0.000 0.990 22 M CA -0.434 54.564 55.300 -0.504 0.000 0.927 22 M CB 1.529 33.582 32.600 -0.912 0.000 1.571 22 M HN 0.511 nan 8.290 nan 0.000 0.427 23 D N 5.018 125.274 120.400 -0.239 0.000 2.308 23 D HA 0.590 5.230 4.640 -0.000 0.000 0.242 23 D C -1.489 174.741 176.300 -0.116 0.000 1.059 23 D CA 0.275 54.155 54.000 -0.200 0.000 0.830 23 D CB 1.539 42.253 40.800 -0.143 0.000 1.161 23 D HN 0.503 nan 8.370 nan 0.000 0.494 24 F N 0.160 119.872 119.950 -0.397 0.000 2.711 24 F HA 0.237 4.764 4.527 -0.000 0.000 0.313 24 F C 1.224 176.849 175.800 -0.292 0.000 1.141 24 F CA -0.974 56.833 58.000 -0.321 0.000 0.941 24 F CB 1.327 40.162 39.000 -0.275 0.000 1.349 24 F HN 0.216 nan 8.300 nan 0.000 0.464 25 T N 0.023 114.199 114.554 -0.630 0.000 3.009 25 T HA 0.249 4.599 4.350 -0.000 0.000 0.258 25 T C 0.302 174.763 174.700 -0.399 0.000 1.063 25 T CA 1.168 63.007 62.100 -0.435 0.000 1.139 25 T CB -0.096 68.554 68.868 -0.363 0.000 0.890 25 T HN 0.656 nan 8.240 nan 0.000 0.471 26 M N 0.120 119.244 119.600 -0.792 0.000 2.578 26 M HA 0.556 5.036 4.480 -0.000 0.000 0.276 26 M C -2.015 174.098 176.300 -0.311 0.000 1.245 26 M CA -0.860 54.217 55.300 -0.371 0.000 0.871 26 M CB 1.893 34.320 32.600 -0.288 0.000 1.722 26 M HN 0.008 nan 8.290 nan 0.000 0.473 27 E N 1.822 122.022 120.200 0.000 0.000 2.044 27 E HA 0.416 4.766 4.350 -0.000 0.000 0.282 27 E C -2.518 174.142 176.600 0.101 0.000 1.031 27 E CA -1.785 54.705 56.400 0.150 0.000 0.824 27 E CB 0.203 30.064 29.700 0.269 0.000 1.076 27 E HN 0.515 nan 8.360 nan 0.000 0.395 28 P HA -0.034 nan 4.420 nan 0.000 0.296 28 P C -0.323 176.968 177.300 -0.015 0.000 1.295 28 P CA -0.316 62.848 63.100 0.106 0.000 0.754 28 P CB 0.475 32.290 31.700 0.191 0.000 1.311 29 D N -0.480 119.895 120.400 -0.041 0.000 2.374 29 D HA 0.263 4.903 4.640 -0.000 0.000 0.240 29 D C -0.786 175.393 176.300 -0.201 0.000 1.229 29 D CA 0.176 54.092 54.000 -0.140 0.000 0.895 29 D CB -0.387 40.360 40.800 -0.088 0.000 1.046 29 D HN 0.088 nan 8.370 nan 0.000 0.498 30 S N 3.496 118.923 115.700 -0.455 0.000 2.542 30 S HA 0.730 5.200 4.470 -0.000 0.000 0.293 30 S C -0.490 173.599 174.600 -0.851 0.000 1.089 30 S CA -0.974 56.925 58.200 -0.501 0.000 0.961 30 S CB 2.012 65.060 63.200 -0.253 0.000 1.062 30 S HN 0.542 nan 8.310 nan 0.000 0.483 31 K N -0.538 119.570 120.400 -0.486 0.000 2.556 31 K HA 0.570 4.890 4.320 -0.000 0.000 0.289 31 K C -1.310 175.175 176.600 -0.192 0.000 1.040 31 K CA -0.803 55.273 56.287 -0.351 0.000 0.894 31 K CB 0.925 33.277 32.500 -0.247 0.000 1.547 31 K HN 0.465 nan 8.250 nan 0.000 0.417 32 V N 1.107 120.960 119.914 -0.102 0.000 2.465 32 V HA 0.544 4.664 4.120 -0.000 0.000 0.279 32 V C -0.604 175.447 176.094 -0.072 0.000 1.045 32 V CA -0.567 61.642 62.300 -0.153 0.000 0.938 32 V CB 0.189 31.917 31.823 -0.158 0.000 0.986 32 V HN 0.631 nan 8.190 nan 0.000 0.467 33 I N 6.956 127.420 120.570 -0.176 0.000 2.406 33 I HA 0.470 4.640 4.170 -0.000 0.000 0.290 33 I C -0.348 175.658 176.117 -0.186 0.000 0.999 33 I CA -0.493 60.702 61.300 -0.176 0.000 1.124 33 I CB 1.940 39.803 38.000 -0.229 0.000 1.289 33 I HN 0.504 nan 8.210 nan 0.000 0.441 34 I N 6.694 127.165 120.570 -0.165 0.000 2.307 34 I HA 0.243 4.413 4.170 -0.000 0.000 0.289 34 I C -0.359 175.522 176.117 -0.394 0.000 1.021 34 I CA -0.712 60.454 61.300 -0.222 0.000 1.224 34 I CB 1.406 39.358 38.000 -0.080 0.000 1.376 34 I HN 0.212 nan 8.210 nan 0.000 0.470 35 V N 9.292 128.807 119.914 -0.664 0.000 2.385 35 V HA 0.249 4.369 4.120 -0.000 0.000 0.269 35 V C -1.926 173.819 176.094 -0.580 0.000 1.043 35 V CA -1.563 60.243 62.300 -0.822 0.000 0.906 35 V CB 0.710 31.743 31.823 -1.317 0.000 0.995 35 V HN 0.552 nan 8.190 nan 0.000 0.467 36 P HA 0.251 nan 4.420 nan 0.000 0.274 36 P C -0.191 177.089 177.300 -0.034 0.000 1.246 36 P CA -0.680 62.347 63.100 -0.121 0.000 0.795 36 P CB 0.621 32.303 31.700 -0.030 0.000 1.006 37 R N 1.208 121.721 120.500 0.021 0.000 2.619 37 R HA -0.092 4.248 4.340 -0.000 0.000 0.268 37 R C 0.632 176.966 176.300 0.057 0.000 0.990 37 R CA 0.831 56.962 56.100 0.053 0.000 1.092 37 R CB -0.904 29.427 30.300 0.050 0.000 0.935 37 R HN 0.606 nan 8.270 nan 0.000 0.415 38 N N -0.570 118.158 118.700 0.047 0.000 2.828 38 N HA -0.315 4.425 4.740 -0.000 0.000 0.248 38 N C 0.245 175.774 175.510 0.033 0.000 1.044 38 N CA 0.870 53.932 53.050 0.021 0.000 0.851 38 N CB -1.120 37.366 38.487 -0.003 0.000 1.136 38 N HN 0.659 nan 8.380 nan 0.000 0.572 39 Y N 1.211 121.483 120.300 -0.046 0.000 2.200 39 Y HA 0.065 4.615 4.550 -0.000 0.000 0.290 39 Y C 1.458 177.328 175.900 -0.050 0.000 1.137 39 Y CA 2.132 60.198 58.100 -0.057 0.000 1.163 39 Y CB 0.096 38.506 38.460 -0.084 0.000 0.988 39 Y HN 0.246 nan 8.280 nan 0.000 0.518 40 G N 1.174 110.019 108.800 0.076 0.000 3.355 40 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.686 40 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.686 40 G C -1.462 173.478 174.900 0.068 0.000 1.097 40 G CA -0.386 44.708 45.100 -0.010 0.000 0.881 40 G HN 0.168 nan 8.290 nan 0.000 0.550 41 I N 3.042 123.610 120.570 -0.004 0.000 2.436 41 I HA 0.461 4.631 4.170 -0.000 0.000 0.289 41 I C 0.964 176.924 176.117 -0.261 0.000 1.010 41 I CA -1.060 60.174 61.300 -0.110 0.000 1.098 41 I CB 1.647 39.610 38.000 -0.061 0.000 1.266 41 I HN 0.528 nan 8.210 nan 0.000 0.434 42 R N 3.616 123.862 120.500 -0.422 0.000 2.738 42 R HA 0.148 4.488 4.340 -0.000 0.000 0.268 42 R C 0.539 176.508 176.300 -0.552 0.000 1.062 42 R CA -0.523 55.327 56.100 -0.418 0.000 1.158 42 R CB 1.132 31.242 30.300 -0.317 0.000 1.046 42 R HN 0.388 nan 8.270 nan 0.000 0.493 43 L N 1.042 122.104 121.223 -0.268 0.000 2.221 43 L HA 0.203 4.543 4.340 -0.000 0.000 0.202 43 L C 0.163 177.055 176.870 0.035 0.000 1.074 43 L CA 1.187 55.908 54.840 -0.197 0.000 0.795 43 L CB -0.234 41.692 42.059 -0.223 0.000 0.960 43 L HN 0.320 nan 8.230 nan 0.000 0.458 44 L N -1.185 120.067 121.223 0.049 0.000 2.388 44 L HA 0.343 4.683 4.340 -0.000 0.000 0.264 44 L C 1.149 178.103 176.870 0.141 0.000 0.998 44 L CA -0.114 54.785 54.840 0.099 0.000 0.817 44 L CB 1.788 43.858 42.059 0.017 0.000 1.338 44 L HN -0.057 nan 8.230 nan 0.000 0.414 45 E N 0.956 121.235 120.200 0.132 0.000 2.158 45 E HA -0.006 4.344 4.350 -0.000 0.000 0.191 45 E C 1.023 177.656 176.600 0.055 0.000 0.982 45 E CA 0.857 57.323 56.400 0.109 0.000 0.823 45 E CB 0.428 30.166 29.700 0.063 0.000 0.766 45 E HN 0.448 nan 8.360 nan 0.000 0.468 46 K N 0.483 120.905 120.400 0.036 0.000 2.365 46 K HA 0.075 4.394 4.320 -0.000 0.000 0.197 46 K C 0.587 177.196 176.600 0.016 0.000 1.042 46 K CA 0.343 56.643 56.287 0.023 0.000 0.987 46 K CB 0.454 32.965 32.500 0.018 0.000 0.779 46 K HN 0.121 nan 8.250 nan 0.000 0.484 47 E N 0.992 121.200 120.200 0.014 0.000 2.222 47 E HA 0.075 4.425 4.350 -0.000 0.000 0.267 47 E C -0.118 176.479 176.600 -0.004 0.000 0.963 47 E CA -0.359 56.042 56.400 0.002 0.000 0.837 47 E CB 1.207 30.905 29.700 -0.004 0.000 1.183 47 E HN 0.151 nan 8.360 nan 0.000 0.403 48 N N -0.824 117.868 118.700 -0.012 0.000 2.236 48 N HA 0.025 4.765 4.740 -0.000 0.000 0.196 48 N C -0.158 175.331 175.510 -0.035 0.000 1.114 48 N CA -0.165 52.873 53.050 -0.021 0.000 0.859 48 N CB 0.161 38.637 38.487 -0.018 0.000 0.982 48 N HN 0.038 nan 8.380 nan 0.000 0.493 49 V N 1.164 121.057 119.914 -0.035 0.000 2.539 49 V HA -0.002 4.118 4.120 -0.000 0.000 0.300 49 V C 0.267 176.321 176.094 -0.068 0.000 1.019 49 V CA -0.166 62.108 62.300 -0.044 0.000 1.160 49 V CB 0.275 32.077 31.823 -0.036 0.000 0.901 49 V HN 0.052 nan 8.190 nan 0.000 0.481 50 V N 6.703 126.576 119.914 -0.068 0.000 2.357 50 V HA 0.393 4.513 4.120 -0.000 0.000 0.284 50 V C 0.077 176.129 176.094 -0.068 0.000 1.018 50 V CA -0.594 61.654 62.300 -0.087 0.000 0.841 50 V CB 1.677 33.445 31.823 -0.092 0.000 0.991 50 V HN 0.613 nan 8.190 nan 0.000 0.437 51 I N 4.752 125.281 120.570 -0.068 0.000 2.371 51 I HA 0.196 4.366 4.170 -0.000 0.000 0.290 51 I C 0.714 176.814 176.117 -0.028 0.000 1.028 51 I CA 0.098 61.378 61.300 -0.034 0.000 1.345 51 I CB 0.818 38.813 38.000 -0.008 0.000 1.407 51 I HN 0.646 nan 8.210 nan 0.000 0.501 52 N N 7.183 125.866 118.700 -0.029 0.000 2.497 52 N HA -0.003 4.737 4.740 -0.000 0.000 0.268 52 N C -0.499 175.002 175.510 -0.016 0.000 1.171 52 N CA -0.234 52.800 53.050 -0.026 0.000 0.948 52 N CB 0.719 39.182 38.487 -0.039 0.000 1.069 52 N HN 0.579 nan 8.380 nan 0.000 0.460 53 N N 2.239 120.950 118.700 0.019 0.000 2.438 53 N HA 0.083 4.823 4.740 -0.000 0.000 0.282 53 N C 0.193 175.671 175.510 -0.052 0.000 1.037 53 N CA -0.473 52.592 53.050 0.025 0.000 0.942 53 N CB 1.481 40.070 38.487 0.170 0.000 1.136 53 N HN 0.283 nan 8.380 nan 0.000 0.481 54 S N 1.222 116.785 115.700 -0.228 0.000 2.387 54 S HA -0.023 4.447 4.470 -0.000 0.000 0.226 54 S C -0.173 174.224 174.600 -0.338 0.000 1.026 54 S CA 0.950 58.886 58.200 -0.439 0.000 0.972 54 S CB -0.356 62.285 63.200 -0.933 0.000 0.814 54 S HN 0.634 nan 8.310 nan 0.000 0.477 55 Y N 0.331 120.707 120.300 0.126 0.000 2.446 55 Y HA 0.713 5.263 4.550 -0.000 0.000 0.338 55 Y C 0.249 176.287 175.900 0.231 0.000 1.055 55 Y CA -2.104 56.087 58.100 0.151 0.000 1.101 55 Y CB 0.594 39.138 38.460 0.139 0.000 1.221 55 Y HN 0.016 nan 8.280 nan 0.000 0.460 56 A N 2.989 126.003 122.820 0.324 0.000 2.322 56 A HA 0.811 5.131 4.320 -0.000 0.000 0.269 56 A C -0.990 176.759 177.584 0.275 0.000 1.094 56 A CA -0.223 51.895 52.037 0.134 0.000 0.807 56 A CB -0.182 18.841 19.000 0.038 0.000 1.047 56 A HN 0.685 nan 8.150 nan 0.000 0.487 57 F N -0.683 119.291 119.950 0.038 0.000 2.686 57 F HA 0.739 5.266 4.527 0.000 0.000 0.311 57 F C -0.896 174.890 175.800 -0.024 0.000 1.128 57 F CA -1.270 56.744 58.000 0.023 0.000 0.946 57 F CB 1.446 40.471 39.000 0.040 0.000 1.336 57 F HN 0.564 nan 8.300 nan 0.000 0.457 58 V N 0.602 120.598 119.914 0.137 0.000 2.925 58 V HA 1.015 5.135 4.120 -0.000 0.000 0.311 58 V C -0.556 175.466 176.094 -0.121 0.000 1.104 58 V CA 0.307 62.580 62.300 -0.045 0.000 0.954 58 V CB 1.531 33.321 31.823 -0.054 0.000 1.022 58 V HN 1.671 nan 8.190 nan 0.000 0.427 59 G N 4.440 112.999 108.800 -0.402 0.000 2.341 59 G HA2 0.470 4.430 3.960 -0.000 0.000 0.299 59 G HA3 0.470 4.430 3.960 -0.000 0.000 0.299 59 G C -1.756 172.743 174.900 -0.668 0.000 1.274 59 G CA -0.629 44.023 45.100 -0.747 0.000 0.853 59 G HN 0.967 nan 8.290 nan 0.000 0.493 60 M N 0.680 120.042 119.600 -0.397 0.000 2.264 60 M HA 0.740 5.220 4.480 -0.000 0.000 0.352 60 M C 0.385 176.402 176.300 -0.472 0.000 1.173 60 M CA 0.518 55.652 55.300 -0.277 0.000 1.075 60 M CB 1.122 33.673 32.600 -0.081 0.000 1.621 60 M HN 1.452 nan 8.290 nan 0.000 0.457 61 G N 1.061 109.468 108.800 -0.656 0.000 2.489 61 G HA2 0.516 4.476 3.960 -0.000 0.000 0.305 61 G HA3 0.516 4.476 3.960 -0.000 0.000 0.305 61 G C -2.012 172.506 174.900 -0.636 0.000 1.311 61 G CA -0.501 43.937 45.100 -1.103 0.000 0.813 61 G HN 0.750 nan 8.290 nan 0.000 0.480 62 S N -1.524 113.917 115.700 -0.431 0.000 2.532 62 S HA 0.651 5.121 4.470 -0.000 0.000 0.301 62 S C 0.680 175.215 174.600 -0.108 0.000 1.083 62 S CA 0.491 58.600 58.200 -0.152 0.000 1.025 62 S CB 1.586 64.798 63.200 0.020 0.000 1.056 62 S HN 1.494 nan 8.310 nan 0.000 0.494 63 T N 0.285 114.789 114.554 -0.083 0.000 3.248 63 T HA 0.338 4.688 4.350 -0.000 0.000 0.271 63 T C -0.023 174.668 174.700 -0.014 0.000 1.005 63 T CA -0.400 61.672 62.100 -0.047 0.000 0.902 63 T CB -0.029 68.799 68.868 -0.067 0.000 1.102 63 T HN 0.460 nan 8.240 nan 0.000 0.548 64 D N 1.675 122.072 120.400 -0.006 0.000 2.249 64 D HA 0.208 4.848 4.640 -0.000 0.000 0.205 64 D C 1.218 177.530 176.300 0.019 0.000 0.962 64 D CA 0.337 54.340 54.000 0.004 0.000 0.860 64 D CB 0.322 41.125 40.800 0.006 0.000 0.955 64 D HN 0.727 nan 8.370 nan 0.000 0.505 65 I N -2.857 117.734 120.570 0.036 0.000 3.619 65 I HA 0.271 4.441 4.170 -0.000 0.000 0.284 65 I C 1.391 177.571 176.117 0.104 0.000 1.240 65 I CA -0.713 60.624 61.300 0.061 0.000 1.016 65 I CB 0.638 38.664 38.000 0.042 0.000 1.374 65 I HN -0.375 nan 8.210 nan 0.000 0.553 66 T N 0.444 115.079 114.554 0.136 0.000 2.652 66 T HA -0.077 4.272 4.350 -0.000 0.000 0.267 66 T C 0.892 175.671 174.700 0.132 0.000 1.039 66 T CA 1.488 63.658 62.100 0.116 0.000 1.153 66 T CB -0.412 68.517 68.868 0.103 0.000 0.863 66 T HN 0.612 nan 8.240 nan 0.000 0.428 67 S N 1.691 117.511 115.700 0.200 0.000 2.578 67 S HA 0.444 4.914 4.470 -0.000 0.000 0.301 67 S C -2.641 172.106 174.600 0.244 0.000 1.091 67 S CA -1.441 56.858 58.200 0.165 0.000 1.032 67 S CB 1.607 64.754 63.200 -0.088 0.000 1.064 67 S HN 0.180 nan 8.310 nan 0.000 0.508 68 P HA 0.074 nan 4.420 nan 0.000 0.264 68 P C -1.036 176.367 177.300 0.173 0.000 1.193 68 P CA -0.021 63.122 63.100 0.071 0.000 0.763 68 P CB 0.312 31.970 31.700 -0.070 0.000 0.810 69 V N 5.740 125.708 119.914 0.090 0.000 2.347 69 V HA 0.249 4.369 4.120 -0.000 0.000 0.280 69 V C 0.509 176.577 176.094 -0.043 0.000 1.021 69 V CA -0.468 61.893 62.300 0.102 0.000 0.847 69 V CB 1.080 32.926 31.823 0.038 0.000 0.990 69 V HN 0.402 nan 8.190 nan 0.000 0.444 70 L N 4.747 126.000 121.223 0.050 0.000 2.325 70 L HA 0.462 4.802 4.340 -0.000 0.000 0.278 70 L C 0.343 177.294 176.870 0.135 0.000 1.023 70 L CA -0.263 54.550 54.840 -0.044 0.000 0.811 70 L CB 1.655 43.765 42.059 0.085 0.000 1.249 70 L HN 0.558 nan 8.230 nan 0.000 0.431 71 Y N -0.068 120.324 120.300 0.153 0.000 2.365 71 Y HA 0.114 4.664 4.550 -0.000 0.000 0.293 71 Y C 0.318 176.349 175.900 0.218 0.000 1.119 71 Y CA -0.666 57.547 58.100 0.187 0.000 1.203 71 Y CB -0.464 38.151 38.460 0.258 0.000 1.026 71 Y HN 0.688 nan 8.280 nan 0.000 0.549 72 D N -3.150 117.478 120.400 0.380 0.000 2.725 72 D HA 0.567 5.207 4.640 -0.000 0.000 0.292 72 D C -0.259 176.222 176.300 0.301 0.000 1.288 72 D CA -0.342 53.867 54.000 0.348 0.000 0.784 72 D CB 1.324 42.445 40.800 0.535 0.000 1.308 72 D HN 0.186 nan 8.370 nan 0.000 0.429 73 G N -1.636 107.350 108.800 0.311 0.000 2.322 73 G HA2 0.540 4.500 3.960 -0.000 0.000 0.295 73 G HA3 0.540 4.500 3.960 -0.000 0.000 0.295 73 G C -2.042 173.022 174.900 0.274 0.000 1.369 73 G CA -0.219 45.059 45.100 0.295 0.000 0.821 73 G HN 1.100 nan 8.290 nan 0.000 0.536 74 V N 0.678 120.756 119.914 0.273 0.000 2.789 74 V HA 0.783 4.903 4.120 -0.000 0.000 0.311 74 V C -0.732 175.483 176.094 0.201 0.000 1.073 74 V CA -0.552 61.872 62.300 0.208 0.000 0.921 74 V CB 1.820 33.775 31.823 0.220 0.000 1.009 74 V HN 1.371 nan 8.190 nan 0.000 0.426 75 N N 3.249 122.038 118.700 0.150 0.000 2.563 75 N HA 0.313 5.053 4.740 -0.000 0.000 0.288 75 N C 0.622 176.190 175.510 0.097 0.000 1.246 75 N CA -0.103 53.060 53.050 0.189 0.000 0.946 75 N CB 0.738 39.327 38.487 0.169 0.000 1.213 75 N HN 0.780 nan 8.380 nan 0.000 0.578 76 E N -1.149 119.105 120.200 0.090 0.000 2.401 76 E HA -0.103 4.247 4.350 -0.000 0.000 0.199 76 E C 0.246 176.804 176.600 -0.069 0.000 1.023 76 E CA 0.817 57.232 56.400 0.024 0.000 0.859 76 E CB -0.126 29.608 29.700 0.056 0.000 0.780 76 E HN 0.341 nan 8.360 nan 0.000 0.523 77 K N -0.091 120.210 120.400 -0.165 0.000 2.373 77 K HA 0.150 4.470 4.320 -0.000 0.000 0.202 77 K C 0.947 177.481 176.600 -0.110 0.000 1.025 77 K CA 0.507 56.667 56.287 -0.210 0.000 1.115 77 K CB 1.131 33.366 32.500 -0.442 0.000 0.858 77 K HN 0.338 nan 8.250 nan 0.000 0.525 78 G N 1.551 110.323 108.800 -0.047 0.000 2.157 78 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.248 78 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.248 78 G C -0.172 174.730 174.900 0.003 0.000 0.979 78 G CA -0.021 45.076 45.100 -0.005 0.000 0.650 78 G HN 0.247 nan 8.290 nan 0.000 0.529 79 L N 1.149 122.364 121.223 -0.014 0.000 2.360 79 L HA 0.772 5.112 4.340 -0.000 0.000 0.276 79 L C 0.534 177.434 176.870 0.050 0.000 1.121 79 L CA 0.179 55.024 54.840 0.009 0.000 0.845 79 L CB 0.650 42.699 42.059 -0.017 0.000 1.143 79 L HN 0.260 nan 8.230 nan 0.000 0.452 80 M N 4.073 123.698 119.600 0.041 0.000 2.456 80 M HA 0.728 5.208 4.480 -0.000 0.000 0.324 80 M C 0.068 176.273 176.300 -0.157 0.000 1.124 80 M CA -0.443 54.847 55.300 -0.017 0.000 0.959 80 M CB 2.137 34.727 32.600 -0.016 0.000 1.692 80 M HN 0.747 nan 8.290 nan 0.000 0.444 81 G N 1.149 109.772 108.800 -0.294 0.000 2.608 81 G HA2 0.884 4.844 3.960 -0.000 0.000 0.291 81 G HA3 0.884 4.844 3.960 -0.000 0.000 0.291 81 G C -2.412 172.184 174.900 -0.507 0.000 1.425 81 G CA -0.513 44.194 45.100 -0.655 0.000 0.787 81 G HN 0.915 nan 8.290 nan 0.000 0.484 82 A N -0.270 122.223 122.820 -0.544 0.000 2.604 82 A HA 0.779 5.099 4.320 -0.000 0.000 0.295 82 A C -0.537 177.027 177.584 -0.034 0.000 1.067 82 A CA -0.411 51.581 52.037 -0.074 0.000 0.683 82 A CB 1.460 20.602 19.000 0.236 0.000 1.281 82 A HN 1.729 nan 8.150 nan 0.000 0.407 83 M N 0.907 120.593 119.600 0.144 0.000 2.268 83 M HA 0.888 5.368 4.480 -0.000 0.000 0.344 83 M C -1.670 174.680 176.300 0.082 0.000 1.106 83 M CA -0.443 54.930 55.300 0.121 0.000 1.010 83 M CB 0.985 33.751 32.600 0.277 0.000 1.649 83 M HN 0.402 nan 8.290 nan 0.000 0.443 84 L N 2.303 123.558 121.223 0.053 0.000 2.350 84 L HA 0.576 4.916 4.340 -0.000 0.000 0.260 84 L C -0.843 176.168 176.870 0.235 0.000 1.015 84 L CA -0.494 54.445 54.840 0.164 0.000 0.821 84 L CB 1.727 43.914 42.059 0.214 0.000 1.370 84 L HN 0.568 nan 8.230 nan 0.000 0.416 85 Y N 0.763 121.095 120.300 0.054 0.000 2.457 85 Y HA 0.086 4.636 4.550 -0.000 0.000 0.341 85 Y C -0.272 175.646 175.900 0.030 0.000 1.240 85 Y CA 0.680 58.807 58.100 0.046 0.000 1.437 85 Y CB 0.388 38.871 38.460 0.039 0.000 1.328 85 Y HN 0.427 nan 8.280 nan 0.000 0.588 86 Y N 2.562 122.671 120.300 -0.320 0.000 2.779 86 Y HA 0.534 5.084 4.550 -0.000 0.000 0.271 86 Y C -0.278 175.491 175.900 -0.218 0.000 0.940 86 Y CA -1.123 56.759 58.100 -0.363 0.000 1.112 86 Y CB -0.355 37.837 38.460 -0.447 0.000 1.200 86 Y HN 0.658 nan 8.280 nan 0.000 0.643 87 A N 0.875 123.599 122.820 -0.159 0.000 2.498 87 A HA 0.417 4.737 4.320 -0.000 0.000 0.239 87 A C 1.449 178.911 177.584 -0.203 0.000 1.068 87 A CA 1.336 53.262 52.037 -0.185 0.000 0.766 87 A CB -0.223 18.797 19.000 0.033 0.000 1.003 87 A HN 1.453 nan 8.150 nan 0.000 0.497 88 T N -1.036 113.343 114.554 -0.290 0.000 9.266 88 T HA -0.299 4.051 4.350 -0.000 0.000 0.342 88 T C 0.697 174.991 174.700 -0.677 0.000 1.919 88 T CA 2.390 64.229 62.100 -0.436 0.000 2.973 88 T CB -2.405 66.191 68.868 -0.454 0.000 2.373 88 T HN 0.840 nan 8.240 nan 0.000 1.071 89 F N 2.226 121.819 119.950 -0.595 0.000 2.500 89 F HA 0.731 5.258 4.527 -0.000 0.000 0.285 89 F C 2.030 177.461 175.800 -0.615 0.000 1.088 89 F CA 0.070 57.619 58.000 -0.753 0.000 1.432 89 F CB -0.171 38.028 39.000 -1.335 0.000 1.131 89 F HN 0.550 nan 8.300 nan 0.000 0.582 90 A N 0.721 123.283 122.820 -0.431 0.000 2.540 90 A HA 0.414 4.734 4.320 -0.000 0.000 0.239 90 A C 0.014 177.318 177.584 -0.466 0.000 1.061 90 A CA 0.663 52.535 52.037 -0.275 0.000 0.758 90 A CB -0.319 18.509 19.000 -0.286 0.000 0.991 90 A HN 0.201 nan 8.150 nan 0.000 0.502 91 T N 2.410 116.690 114.554 -0.457 0.000 2.991 91 T HA 0.558 4.908 4.350 -0.000 0.000 0.303 91 T C -1.514 173.062 174.700 -0.207 0.000 1.015 91 T CA -0.110 61.784 62.100 -0.342 0.000 1.007 91 T CB 0.600 69.401 68.868 -0.111 0.000 1.034 91 T HN 0.420 nan 8.240 nan 0.000 0.446 92 Y N 0.947 121.287 120.300 0.067 0.000 2.485 92 Y HA 0.756 5.307 4.550 0.000 0.000 0.345 92 Y C 0.451 176.385 175.900 0.057 0.000 0.998 92 Y CA -1.704 56.440 58.100 0.074 0.000 1.059 92 Y CB 1.230 39.735 38.460 0.075 0.000 1.234 92 Y HN 0.810 nan 8.280 nan 0.000 0.461 93 A N 0.931 123.889 122.820 0.230 0.000 2.313 93 A HA 0.286 4.606 4.320 -0.000 0.000 0.261 93 A C 0.540 178.195 177.584 0.117 0.000 1.090 93 A CA -0.244 51.876 52.037 0.137 0.000 0.807 93 A CB 0.164 19.230 19.000 0.110 0.000 1.055 93 A HN 0.810 nan 8.150 nan 0.000 0.492 94 D N -0.509 119.940 120.400 0.083 0.000 2.349 94 D HA 0.125 4.765 4.640 -0.000 0.000 0.215 94 D C 0.149 176.480 176.300 0.052 0.000 1.016 94 D CA 1.026 55.066 54.000 0.066 0.000 0.870 94 D CB 0.341 41.173 40.800 0.052 0.000 0.917 94 D HN 0.688 nan 8.370 nan 0.000 0.524 95 E N 0.044 120.277 120.200 0.054 0.000 2.537 95 E HA 0.184 4.534 4.350 -0.000 0.000 0.301 95 E C -2.865 173.765 176.600 0.050 0.000 0.990 95 E CA -1.405 55.022 56.400 0.044 0.000 0.828 95 E CB 1.802 31.526 29.700 0.039 0.000 1.243 95 E HN -0.257 nan 8.360 nan 0.000 0.414 96 P HA 0.112 nan 4.420 nan 0.000 0.271 96 P C -0.840 176.491 177.300 0.050 0.000 1.216 96 P CA -0.345 62.787 63.100 0.053 0.000 0.771 96 P CB 0.464 32.194 31.700 0.050 0.000 0.864 97 K N 1.972 122.406 120.400 0.056 0.000 2.440 97 K HA 0.012 4.332 4.320 -0.000 0.000 0.270 97 K C 0.474 177.098 176.600 0.039 0.000 0.980 97 K CA -0.182 56.133 56.287 0.047 0.000 0.953 97 K CB 0.304 32.834 32.500 0.049 0.000 0.925 97 K HN 0.423 nan 8.250 nan 0.000 0.497 98 K N 0.224 120.643 120.400 0.031 0.000 2.511 98 K HA -0.033 4.287 4.320 -0.000 0.000 0.280 98 K C 0.678 177.292 176.600 0.024 0.000 1.008 98 K CA 1.331 57.633 56.287 0.025 0.000 1.050 98 K CB -0.143 32.369 32.500 0.020 0.000 0.889 98 K HN 0.761 nan 8.250 nan 0.000 0.484 99 G N 2.617 111.432 108.800 0.024 0.000 2.198 99 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 99 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 99 G C -0.036 174.880 174.900 0.027 0.000 1.025 99 G CA 0.657 45.770 45.100 0.021 0.000 0.769 99 G HN 0.913 nan 8.290 nan 0.000 0.507 100 T N -3.246 111.335 114.554 0.045 0.000 2.916 100 T HA 0.783 5.133 4.350 -0.000 0.000 0.292 100 T C 0.013 174.772 174.700 0.099 0.000 1.064 100 T CA -0.930 61.215 62.100 0.074 0.000 1.011 100 T CB 2.240 71.160 68.868 0.086 0.000 1.152 100 T HN 0.400 nan 8.240 nan 0.000 0.510 101 R N -0.131 120.472 120.500 0.171 0.000 2.500 101 R HA 0.622 4.962 4.340 -0.000 0.000 0.277 101 R C 0.814 177.168 176.300 0.090 0.000 1.026 101 R CA -0.579 55.603 56.100 0.137 0.000 1.058 101 R CB 1.025 31.428 30.300 0.172 0.000 1.078 101 R HN 0.926 nan 8.270 nan 0.000 0.509 102 G N 1.705 110.513 108.800 0.013 0.000 2.467 102 G HA2 0.395 4.355 3.960 -0.000 0.000 0.257 102 G HA3 0.395 4.355 3.960 -0.000 0.000 0.257 102 G C -0.727 174.100 174.900 -0.122 0.000 1.227 102 G CA -0.294 44.792 45.100 -0.023 0.000 0.835 102 G HN 0.532 nan 8.290 nan 0.000 0.556 103 I N 1.285 121.772 120.570 -0.138 0.000 2.656 103 I HA 0.256 4.426 4.170 -0.000 0.000 0.292 103 I C -0.746 175.299 176.117 -0.120 0.000 1.144 103 I CA -1.113 60.065 61.300 -0.203 0.000 1.038 103 I CB 2.066 39.830 38.000 -0.393 0.000 1.244 103 I HN 0.444 nan 8.210 nan 0.000 0.420 104 N N 8.114 126.779 118.700 -0.058 0.000 2.497 104 N HA 0.179 4.919 4.740 -0.000 0.000 0.268 104 N C -1.982 173.457 175.510 -0.117 0.000 1.171 104 N CA -1.251 51.736 53.050 -0.104 0.000 0.948 104 N CB 1.745 40.181 38.487 -0.085 0.000 1.069 104 N HN 0.363 nan 8.380 nan 0.000 0.460 105 P HA -0.170 nan 4.420 nan 0.000 0.217 105 P C 1.270 178.615 177.300 0.075 0.000 1.148 105 P CA 0.799 63.867 63.100 -0.053 0.000 0.834 105 P CB 0.373 31.951 31.700 -0.204 0.000 0.783 106 V N -2.390 117.479 119.914 -0.076 0.000 3.461 106 V HA -0.118 4.002 4.120 -0.000 0.000 0.267 106 V C 1.171 177.223 176.094 -0.070 0.000 1.186 106 V CA 1.258 63.507 62.300 -0.084 0.000 1.154 106 V CB -1.038 30.651 31.823 -0.223 0.000 0.802 106 V HN 0.057 nan 8.190 nan 0.000 0.474 107 Y N -1.661 118.650 120.300 0.018 0.000 2.449 107 Y HA 0.201 4.751 4.550 -0.000 0.000 0.254 107 Y C 2.014 177.898 175.900 -0.025 0.000 1.140 107 Y CA -0.198 57.898 58.100 -0.006 0.000 1.272 107 Y CB -0.116 38.312 38.460 -0.054 0.000 1.114 107 Y HN 0.055 nan 8.280 nan 0.000 0.525 108 V N 0.066 120.039 119.914 0.098 0.000 2.255 108 V HA -0.326 3.794 4.120 -0.000 0.000 0.247 108 V C 2.240 178.349 176.094 0.025 0.000 1.051 108 V CA 1.616 63.891 62.300 -0.042 0.000 1.018 108 V CB -0.534 31.070 31.823 -0.365 0.000 0.641 108 V HN 0.243 nan 8.190 nan 0.000 0.445 109 I N 0.313 120.947 120.570 0.107 0.000 2.163 109 I HA -0.208 3.962 4.170 -0.000 0.000 0.243 109 I C 2.578 178.687 176.117 -0.013 0.000 1.085 109 I CA 1.850 63.229 61.300 0.132 0.000 1.347 109 I CB -1.585 36.506 38.000 0.151 0.000 1.044 109 I HN 0.304 nan 8.210 nan 0.000 0.408 110 S N 0.293 116.007 115.700 0.023 0.000 2.368 110 S HA -0.159 4.311 4.470 -0.000 0.000 0.224 110 S C 1.890 176.409 174.600 -0.135 0.000 1.029 110 S CA 0.889 59.050 58.200 -0.065 0.000 0.988 110 S CB -0.171 63.149 63.200 0.200 0.000 0.838 110 S HN 0.456 nan 8.310 nan 0.000 0.462 111 Q N 0.635 120.420 119.800 -0.025 0.000 2.084 111 Q HA -0.043 4.297 4.340 -0.000 0.000 0.202 111 Q C 2.418 178.386 176.000 -0.052 0.000 0.978 111 Q CA 1.083 56.879 55.803 -0.011 0.000 0.844 111 Q CB -0.671 28.093 28.738 0.043 0.000 0.898 111 Q HN 0.422 nan 8.270 nan 0.000 0.426 112 V N 0.615 120.478 119.914 -0.085 0.000 2.346 112 V HA -0.193 3.927 4.120 -0.000 0.000 0.244 112 V C 2.241 178.233 176.094 -0.169 0.000 1.037 112 V CA 0.907 63.122 62.300 -0.141 0.000 1.029 112 V CB -0.428 31.245 31.823 -0.251 0.000 0.663 112 V HN 0.208 nan 8.190 nan 0.000 0.454 113 L N 1.175 122.229 121.223 -0.282 0.000 2.187 113 L HA -0.086 4.254 4.340 -0.000 0.000 0.213 113 L C 2.349 178.984 176.870 -0.390 0.000 1.100 113 L CA 2.174 56.747 54.840 -0.445 0.000 0.765 113 L CB -1.487 40.032 42.059 -0.901 0.000 0.904 113 L HN 0.379 nan 8.230 nan 0.000 0.437 114 G N -1.750 106.838 108.800 -0.353 0.000 2.551 114 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.216 114 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.216 114 G C 1.077 176.052 174.900 0.125 0.000 1.137 114 G CA 0.541 45.696 45.100 0.091 0.000 0.798 114 G HN 0.506 nan 8.290 nan 0.000 0.536 115 N N -1.850 116.902 118.700 0.087 0.000 2.082 115 N HA 0.202 4.942 4.740 -0.000 0.000 0.228 115 N C -0.619 174.985 175.510 0.157 0.000 1.341 115 N CA -0.297 52.763 53.050 0.016 0.000 0.873 115 N CB 1.016 39.470 38.487 -0.055 0.000 1.137 115 N HN 0.115 nan 8.380 nan 0.000 0.505 116 C N -0.364 119.047 119.300 0.185 0.000 2.529 116 C HA 0.536 4.996 4.460 -0.000 0.000 0.329 116 C C 1.613 176.633 174.990 0.049 0.000 1.194 116 C CA -0.581 58.484 59.018 0.078 0.000 1.779 116 C CB 1.810 29.492 27.740 -0.096 0.000 2.322 116 C HN 0.066 nan 8.230 nan 0.000 0.500 117 V N 0.715 120.615 119.914 -0.022 0.000 2.996 117 V HA 0.135 4.255 4.120 -0.000 0.000 0.235 117 V C 1.055 177.100 176.094 -0.082 0.000 1.205 117 V CA 1.000 63.237 62.300 -0.105 0.000 1.225 117 V CB 0.149 31.905 31.823 -0.111 0.000 0.995 117 V HN 0.967 nan 8.190 nan 0.000 0.484 118 T N -3.220 111.292 114.554 -0.070 0.000 2.950 118 T HA 0.497 4.847 4.350 -0.000 0.000 0.288 118 T C 0.991 175.640 174.700 -0.085 0.000 1.035 118 T CA -0.085 61.977 62.100 -0.064 0.000 1.028 118 T CB 2.034 70.873 68.868 -0.049 0.000 1.109 118 T HN -0.188 nan 8.240 nan 0.000 0.514 119 V N 1.425 121.299 119.914 -0.066 0.000 2.252 119 V HA -0.258 3.862 4.120 -0.000 0.000 0.255 119 V C 2.403 178.442 176.094 -0.093 0.000 1.071 119 V CA 2.572 64.829 62.300 -0.073 0.000 1.050 119 V CB -0.832 30.971 31.823 -0.034 0.000 0.654 119 V HN 0.928 nan 8.190 nan 0.000 0.448 120 D N -0.479 119.878 120.400 -0.071 0.000 2.144 120 D HA -0.147 4.493 4.640 -0.000 0.000 0.199 120 D C 1.927 178.171 176.300 -0.092 0.000 0.984 120 D CA 1.299 55.257 54.000 -0.071 0.000 0.834 120 D CB -0.449 40.320 40.800 -0.051 0.000 0.955 120 D HN 0.479 nan 8.370 nan 0.000 0.465 121 D N 0.025 120.367 120.400 -0.096 0.000 2.123 121 D HA -0.105 4.535 4.640 -0.000 0.000 0.196 121 D C 2.289 178.492 176.300 -0.162 0.000 0.992 121 D CA 0.484 54.420 54.000 -0.107 0.000 0.833 121 D CB -0.235 40.516 40.800 -0.081 0.000 0.954 121 D HN 0.103 nan 8.370 nan 0.000 0.455 122 V N 1.282 121.062 119.914 -0.222 0.000 2.295 122 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 122 V C 2.563 178.508 176.094 -0.248 0.000 1.049 122 V CA 1.170 63.267 62.300 -0.338 0.000 1.024 122 V CB -0.433 31.055 31.823 -0.559 0.000 0.648 122 V HN 0.158 nan 8.190 nan 0.000 0.447 123 I N -0.051 120.413 120.570 -0.176 0.000 2.099 123 I HA -0.284 3.886 4.170 -0.000 0.000 0.239 123 I C 2.630 178.675 176.117 -0.120 0.000 1.066 123 I CA 1.941 63.169 61.300 -0.121 0.000 1.324 123 I CB -0.503 37.446 38.000 -0.085 0.000 1.037 123 I HN 0.340 nan 8.210 nan 0.000 0.401 124 E N 0.576 120.705 120.200 -0.118 0.000 2.070 124 E HA -0.330 4.020 4.350 -0.000 0.000 0.197 124 E C 2.100 178.599 176.600 -0.169 0.000 1.004 124 E CA 1.671 57.999 56.400 -0.120 0.000 0.805 124 E CB -0.112 29.526 29.700 -0.103 0.000 0.744 124 E HN 0.239 nan 8.360 nan 0.000 0.451 125 K N 1.112 121.389 120.400 -0.205 0.000 2.057 125 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 125 K C 1.896 178.270 176.600 -0.376 0.000 1.049 125 K CA 1.041 57.145 56.287 -0.305 0.000 0.931 125 K CB -0.224 32.114 32.500 -0.269 0.000 0.714 125 K HN 0.076 nan 8.250 nan 0.000 0.440 126 L N 0.668 121.755 121.223 -0.226 0.000 2.265 126 L HA -0.122 4.218 4.340 -0.000 0.000 0.215 126 L C 1.975 178.790 176.870 -0.091 0.000 1.117 126 L CA 1.645 56.411 54.840 -0.124 0.000 0.782 126 L CB -0.728 41.292 42.059 -0.064 0.000 0.914 126 L HN 0.474 nan 8.230 nan 0.000 0.441 127 T N -4.820 109.663 114.554 -0.117 0.000 3.148 127 T HA -0.051 4.299 4.350 -0.000 0.000 0.253 127 T C 1.698 176.345 174.700 -0.089 0.000 1.134 127 T CA 0.697 62.756 62.100 -0.069 0.000 1.051 127 T CB -0.062 68.770 68.868 -0.060 0.000 0.959 127 T HN 0.340 nan 8.240 nan 0.000 0.525 128 S N -0.601 114.979 115.700 -0.201 0.000 2.556 128 S HA 0.279 4.749 4.470 -0.000 0.000 0.216 128 S C -0.273 174.254 174.600 -0.121 0.000 0.970 128 S CA -0.748 57.315 58.200 -0.227 0.000 0.912 128 S CB -0.329 62.642 63.200 -0.381 0.000 0.790 128 S HN 0.446 nan 8.310 nan 0.000 0.504 129 Y N 0.883 121.173 120.300 -0.018 0.000 2.549 129 Y HA 0.700 5.250 4.550 -0.000 0.000 0.339 129 Y C 0.187 176.094 175.900 0.011 0.000 1.053 129 Y CA -1.728 56.366 58.100 -0.010 0.000 1.105 129 Y CB 1.568 40.014 38.460 -0.024 0.000 1.258 129 Y HN -0.068 nan 8.280 nan 0.000 0.478 130 T N 2.991 117.661 114.554 0.194 0.000 2.879 130 T HA 0.398 4.748 4.350 -0.000 0.000 0.290 130 T C -0.938 173.813 174.700 0.085 0.000 0.993 130 T CA -0.585 61.592 62.100 0.129 0.000 0.975 130 T CB 0.780 69.709 68.868 0.102 0.000 0.981 130 T HN 0.211 nan 8.240 nan 0.000 0.439 131 L N 4.247 125.532 121.223 0.104 0.000 2.410 131 L HA 0.385 4.725 4.340 -0.000 0.000 0.273 131 L C -0.147 176.730 176.870 0.012 0.000 1.144 131 L CA 0.440 55.295 54.840 0.025 0.000 0.863 131 L CB 0.055 42.185 42.059 0.117 0.000 1.140 131 L HN 0.478 nan 8.230 nan 0.000 0.463 132 L N 3.034 124.196 121.223 -0.101 0.000 2.322 132 L HA 0.401 4.741 4.340 -0.000 0.000 0.269 132 L C 0.848 177.668 176.870 -0.084 0.000 1.012 132 L CA -0.574 54.247 54.840 -0.031 0.000 0.815 132 L CB 1.187 43.236 42.059 -0.017 0.000 1.295 132 L HN 0.565 nan 8.230 nan 0.000 0.438 133 N N 1.410 120.153 118.700 0.071 0.000 3.111 133 N HA -0.018 4.722 4.740 -0.000 0.000 0.302 133 N C -0.347 175.199 175.510 0.060 0.000 1.317 133 N CA -0.082 53.047 53.050 0.131 0.000 1.151 133 N CB 0.318 38.921 38.487 0.194 0.000 1.456 133 N HN 0.525 nan 8.380 nan 0.000 0.547 134 E N 0.683 120.874 120.200 -0.015 0.000 2.200 134 E HA 0.352 4.702 4.350 -0.000 0.000 0.283 134 E C -0.405 176.185 176.600 -0.017 0.000 1.015 134 E CA -0.648 55.746 56.400 -0.009 0.000 0.819 134 E CB 1.267 30.950 29.700 -0.028 0.000 1.081 134 E HN 0.356 nan 8.360 nan 0.000 0.397 135 A N 4.110 126.939 122.820 0.015 0.000 2.292 135 A HA 0.315 4.635 4.320 -0.000 0.000 0.265 135 A C -0.133 177.424 177.584 -0.047 0.000 1.133 135 A CA -0.136 51.906 52.037 0.008 0.000 0.807 135 A CB 0.233 19.268 19.000 0.059 0.000 1.102 135 A HN 0.863 nan 8.150 nan 0.000 0.502 136 N N -2.872 115.783 118.700 -0.074 0.000 2.525 136 N HA 0.421 5.161 4.740 -0.000 0.000 0.270 136 N C -0.367 175.112 175.510 -0.051 0.000 1.321 136 N CA -0.301 52.700 53.050 -0.080 0.000 0.797 136 N CB 0.884 39.285 38.487 -0.143 0.000 1.529 136 N HN 0.605 nan 8.380 nan 0.000 0.491 137 I N -1.532 119.021 120.570 -0.028 0.000 3.684 137 I HA 0.339 4.509 4.170 -0.000 0.000 0.304 137 I C 0.556 176.674 176.117 0.003 0.000 1.278 137 I CA 0.243 61.543 61.300 -0.001 0.000 1.272 137 I CB -0.375 37.632 38.000 0.011 0.000 1.029 137 I HN 0.602 nan 8.210 nan 0.000 0.458 138 I N -0.380 120.179 120.570 -0.019 0.000 2.480 138 I HA -0.068 4.102 4.170 -0.000 0.000 0.251 138 I C 1.821 177.944 176.117 0.010 0.000 1.124 138 I CA 0.941 62.242 61.300 0.002 0.000 1.444 138 I CB -0.127 37.868 38.000 -0.007 0.000 1.098 138 I HN 0.247 nan 8.210 nan 0.000 0.428 139 L N -0.569 120.616 121.223 -0.064 0.000 2.547 139 L HA 0.376 4.716 4.340 -0.000 0.000 0.218 139 L C 1.674 178.574 176.870 0.050 0.000 1.048 139 L CA 1.232 56.012 54.840 -0.099 0.000 0.859 139 L CB -0.116 41.640 42.059 -0.505 0.000 1.128 139 L HN 0.346 nan 8.230 nan 0.000 0.483 140 G N -0.658 108.158 108.800 0.028 0.000 2.213 140 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.226 140 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.226 140 G C 0.335 175.420 174.900 0.308 0.000 0.992 140 G CA 0.228 45.441 45.100 0.188 0.000 0.632 140 G HN 0.313 nan 8.290 nan 0.000 0.511 141 F N -1.840 118.141 119.950 0.051 0.000 2.754 141 F HA 0.861 5.388 4.527 -0.000 0.000 0.320 141 F C 0.049 175.885 175.800 0.059 0.000 1.156 141 F CA -1.415 56.618 58.000 0.056 0.000 0.950 141 F CB 0.964 40.004 39.000 0.066 0.000 1.388 141 F HN 0.582 nan 8.300 nan 0.000 0.485 142 A N 2.466 125.407 122.820 0.201 0.000 2.310 142 A HA 0.576 4.896 4.320 -0.000 0.000 0.300 142 A C -2.571 175.178 177.584 0.275 0.000 1.269 142 A CA -1.637 50.466 52.037 0.111 0.000 0.909 142 A CB -0.824 18.276 19.000 0.167 0.000 1.144 142 A HN 0.461 nan 8.150 nan 0.000 0.540 143 P HA 0.226 nan 4.420 nan 0.000 0.271 143 P C -2.862 174.519 177.300 0.134 0.000 1.216 143 P CA -1.380 61.789 63.100 0.114 0.000 0.776 143 P CB 0.248 31.939 31.700 -0.015 0.000 0.881 144 P HA 0.280 nan 4.420 nan 0.000 0.281 144 P C -0.634 176.538 177.300 -0.212 0.000 1.286 144 P CA 0.334 63.320 63.100 -0.190 0.000 0.772 144 P CB 0.553 32.028 31.700 -0.375 0.000 0.862 145 L N 4.107 125.373 121.223 0.070 0.000 2.354 145 L HA 0.600 4.940 4.340 -0.000 0.000 0.264 145 L C 0.737 177.563 176.870 -0.074 0.000 1.008 145 L CA -0.922 53.890 54.840 -0.047 0.000 0.819 145 L CB 2.109 44.085 42.059 -0.137 0.000 1.339 145 L HN 0.569 nan 8.230 nan 0.000 0.420 146 H N -0.934 117.868 119.070 -0.448 0.000 2.908 146 H HA 0.700 5.255 4.556 -0.000 0.000 0.350 146 H C -1.830 173.009 175.328 -0.816 0.000 1.217 146 H CA -0.987 54.672 56.048 -0.649 0.000 1.168 146 H CB 1.992 31.267 29.762 -0.810 0.000 1.891 146 H HN 0.379 nan 8.280 nan 0.000 0.566 147 Y N -0.578 119.680 120.300 -0.071 0.000 2.524 147 Y HA 0.440 4.990 4.550 -0.000 0.000 0.347 147 Y C -0.119 175.609 175.900 -0.286 0.000 1.005 147 Y CA -0.908 57.098 58.100 -0.156 0.000 1.025 147 Y CB 2.846 41.332 38.460 0.045 0.000 1.275 147 Y HN 0.801 nan 8.280 nan 0.000 0.460 148 T N 2.460 116.825 114.554 -0.315 0.000 2.893 148 T HA 0.788 5.138 4.350 -0.000 0.000 0.291 148 T C -1.714 172.560 174.700 -0.709 0.000 1.028 148 T CA -0.552 61.352 62.100 -0.328 0.000 0.995 148 T CB 0.526 69.268 68.868 -0.210 0.000 1.051 148 T HN 0.397 nan 8.240 nan 0.000 0.470 149 F N 1.148 120.995 119.950 -0.172 0.000 2.588 149 F HA 0.631 5.158 4.527 -0.000 0.000 0.310 149 F C 0.237 175.920 175.800 -0.196 0.000 1.082 149 F CA -0.701 57.169 58.000 -0.216 0.000 0.929 149 F CB 2.943 41.861 39.000 -0.137 0.000 1.254 149 F HN 0.378 nan 8.300 nan 0.000 0.455 150 T N 1.357 115.893 114.554 -0.029 0.000 3.011 150 T HA 0.340 4.690 4.350 -0.000 0.000 0.303 150 T C -1.099 173.607 174.700 0.011 0.000 0.997 150 T CA -0.908 61.184 62.100 -0.013 0.000 1.007 150 T CB 1.224 70.077 68.868 -0.024 0.000 1.017 150 T HN 0.609 nan 8.240 nan 0.000 0.443 151 D N 2.091 122.499 120.400 0.014 0.000 2.506 151 D HA 0.587 5.227 4.640 -0.000 0.000 0.272 151 D C 1.587 177.893 176.300 0.009 0.000 1.214 151 D CA -0.599 53.403 54.000 0.004 0.000 1.067 151 D CB 0.331 41.122 40.800 -0.015 0.000 1.117 151 D HN 0.396 nan 8.370 nan 0.000 0.578 152 A N -0.275 122.545 122.820 -0.000 0.000 1.972 152 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 152 A C 2.039 179.628 177.584 0.008 0.000 1.169 152 A CA 2.151 54.191 52.037 0.006 0.000 0.635 152 A CB -1.264 17.732 19.000 -0.007 0.000 0.810 152 A HN 0.634 nan 8.150 nan 0.000 0.446 153 S N -1.592 114.109 115.700 0.002 0.000 2.555 153 S HA 0.294 4.764 4.470 -0.000 0.000 0.230 153 S C 1.492 176.097 174.600 0.009 0.000 0.978 153 S CA 1.269 59.471 58.200 0.003 0.000 0.934 153 S CB -0.497 62.702 63.200 -0.002 0.000 0.766 153 S HN 1.977 nan 8.310 nan 0.000 0.533 154 G N 0.381 109.190 108.800 0.015 0.000 2.176 154 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.253 154 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.253 154 G C -0.189 174.723 174.900 0.019 0.000 0.979 154 G CA 0.225 45.338 45.100 0.022 0.000 0.641 154 G HN 0.684 nan 8.290 nan 0.000 0.530 155 E N 0.551 120.758 120.200 0.012 0.000 2.366 155 E HA 0.571 4.921 4.350 -0.000 0.000 0.266 155 E C -0.274 176.334 176.600 0.013 0.000 1.051 155 E CA 0.054 56.460 56.400 0.010 0.000 0.884 155 E CB 0.572 30.274 29.700 0.003 0.000 1.006 155 E HN 0.169 nan 8.360 nan 0.000 0.417 156 S N 2.726 118.432 115.700 0.009 0.000 2.536 156 S HA 0.543 5.013 4.470 -0.000 0.000 0.287 156 S C -0.577 174.014 174.600 -0.016 0.000 1.101 156 S CA -0.751 57.452 58.200 0.004 0.000 0.950 156 S CB 0.927 64.133 63.200 0.010 0.000 1.056 156 S HN 0.519 nan 8.310 nan 0.000 0.481 157 I N -0.866 119.700 120.570 -0.006 0.000 3.042 157 I HA 0.903 5.073 4.170 -0.000 0.000 0.310 157 I C -1.381 174.711 176.117 -0.042 0.000 1.117 157 I CA -1.158 60.128 61.300 -0.024 0.000 1.003 157 I CB 1.915 39.926 38.000 0.019 0.000 1.228 157 I HN 0.312 nan 8.210 nan 0.000 0.443 158 V N 4.260 124.125 119.914 -0.082 0.000 2.735 158 V HA 0.548 4.668 4.120 -0.000 0.000 0.310 158 V C -0.261 175.882 176.094 0.081 0.000 1.061 158 V CA -0.474 61.787 62.300 -0.065 0.000 0.913 158 V CB 2.045 33.721 31.823 -0.245 0.000 1.005 158 V HN 0.533 nan 8.190 nan 0.000 0.428 159 I N 3.361 124.012 120.570 0.135 0.000 2.466 159 I HA 0.528 4.697 4.170 -0.000 0.000 0.289 159 I C -0.537 175.720 176.117 0.233 0.000 1.026 159 I CA -0.376 61.048 61.300 0.206 0.000 1.078 159 I CB 2.072 40.244 38.000 0.286 0.000 1.249 159 I HN 0.647 nan 8.210 nan 0.000 0.429 160 E N 7.662 127.992 120.200 0.216 0.000 2.244 160 E HA 0.302 4.652 4.350 -0.000 0.000 0.260 160 E C -2.535 174.257 176.600 0.319 0.000 0.884 160 E CA -1.781 54.734 56.400 0.191 0.000 0.777 160 E CB 2.446 32.221 29.700 0.125 0.000 1.197 160 E HN 0.233 nan 8.360 nan 0.000 0.416 161 P HA 0.122 nan 4.420 nan 0.000 0.260 161 P C -0.898 176.592 177.300 0.317 0.000 1.651 161 P CA -0.161 63.155 63.100 0.360 0.000 1.139 161 P CB 0.309 32.273 31.700 0.439 0.000 1.756 162 D N 1.277 121.847 120.400 0.284 0.000 2.423 162 D HA 0.117 4.757 4.640 -0.000 0.000 0.255 162 D C 1.393 177.770 176.300 0.129 0.000 1.174 162 D CA -0.511 53.628 54.000 0.233 0.000 1.008 162 D CB 1.218 42.168 40.800 0.250 0.000 1.101 162 D HN 0.070 nan 8.370 nan 0.000 0.516 163 K N -0.581 119.874 120.400 0.090 0.000 2.103 163 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 163 K C 1.319 177.955 176.600 0.060 0.000 1.048 163 K CA 1.398 57.710 56.287 0.042 0.000 0.930 163 K CB 0.011 32.520 32.500 0.016 0.000 0.716 163 K HN 0.484 nan 8.250 nan 0.000 0.444 164 T N -2.110 112.492 114.554 0.081 0.000 3.144 164 T HA 0.371 4.721 4.350 -0.000 0.000 0.249 164 T C 0.613 175.362 174.700 0.081 0.000 1.089 164 T CA -0.051 62.092 62.100 0.073 0.000 0.989 164 T CB 0.548 69.460 68.868 0.072 0.000 0.992 164 T HN 0.393 nan 8.240 nan 0.000 0.540 165 G N 1.445 110.305 108.800 0.100 0.000 2.373 165 G HA2 0.056 4.016 3.960 -0.000 0.000 0.634 165 G HA3 0.056 4.016 3.960 -0.000 0.000 0.634 165 G C -1.106 173.873 174.900 0.133 0.000 1.267 165 G CA -0.980 44.185 45.100 0.108 0.000 1.008 165 G HN 0.274 nan 8.290 nan 0.000 0.497 166 I N 1.731 122.378 120.570 0.128 0.000 2.587 166 I HA 0.209 4.379 4.170 -0.000 0.000 0.284 166 I C 0.977 177.148 176.117 0.090 0.000 1.134 166 I CA 0.557 61.938 61.300 0.135 0.000 1.410 166 I CB -0.010 38.060 38.000 0.116 0.000 1.392 166 I HN 0.456 nan 8.210 nan 0.000 0.545 167 T N 7.378 121.993 114.554 0.101 0.000 2.767 167 T HA 0.518 4.868 4.350 -0.000 0.000 0.288 167 T C 0.305 174.949 174.700 -0.093 0.000 0.963 167 T CA -0.479 61.620 62.100 -0.002 0.000 1.019 167 T CB 1.455 70.364 68.868 0.068 0.000 0.923 167 T HN 0.196 nan 8.240 nan 0.000 0.468 168 I N 3.749 124.193 120.570 -0.210 0.000 2.377 168 I HA 0.321 4.491 4.170 -0.000 0.000 0.293 168 I C 0.161 176.020 176.117 -0.430 0.000 0.987 168 I CA -0.712 60.466 61.300 -0.202 0.000 1.185 168 I CB 1.134 39.074 38.000 -0.099 0.000 1.341 168 I HN 0.597 nan 8.210 nan 0.000 0.455 169 H N 5.852 124.906 119.070 -0.028 0.000 2.539 169 H HA 0.466 5.022 4.556 -0.000 0.000 0.332 169 H C -0.373 174.895 175.328 -0.100 0.000 1.031 169 H CA -0.646 55.364 56.048 -0.064 0.000 1.206 169 H CB 1.985 31.643 29.762 -0.173 0.000 1.446 169 H HN 0.422 nan 8.280 nan 0.000 0.496 170 R N 1.730 122.253 120.500 0.039 0.000 2.536 170 R HA 0.128 4.468 4.340 -0.000 0.000 0.279 170 R C 0.223 176.536 176.300 0.022 0.000 1.001 170 R CA -0.920 55.188 56.100 0.013 0.000 1.027 170 R CB 1.217 31.524 30.300 0.012 0.000 1.096 170 R HN 0.665 nan 8.270 nan 0.000 0.502 171 K N -0.594 119.811 120.400 0.009 0.000 3.679 171 K HA -0.239 4.081 4.320 -0.000 0.000 0.274 171 K C -0.058 176.564 176.600 0.036 0.000 0.839 171 K CA 0.968 57.266 56.287 0.018 0.000 0.663 171 K CB -1.941 30.573 32.500 0.023 0.000 1.638 171 K HN 0.813 nan 8.250 nan 0.000 0.443 172 T N -1.421 113.133 114.554 0.001 0.000 2.640 172 T HA 0.164 4.514 4.350 -0.000 0.000 0.316 172 T C 1.643 176.406 174.700 0.105 0.000 1.036 172 T CA 0.003 62.132 62.100 0.047 0.000 1.009 172 T CB 0.453 69.200 68.868 -0.200 0.000 1.017 172 T HN 0.575 nan 8.240 nan 0.000 0.530 173 I N -2.189 118.502 120.570 0.201 0.000 3.334 173 I HA 0.352 4.522 4.170 -0.000 0.000 0.282 173 I C 1.415 177.565 176.117 0.056 0.000 1.313 173 I CA 0.229 61.596 61.300 0.112 0.000 1.396 173 I CB -1.207 36.859 38.000 0.110 0.000 1.054 173 I HN 1.051 nan 8.210 nan 0.000 0.495 174 G N 1.264 110.107 108.800 0.070 0.000 2.248 174 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.263 174 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.263 174 G C -0.253 174.657 174.900 0.018 0.000 1.082 174 G CA 0.133 45.263 45.100 0.050 0.000 0.863 174 G HN 0.410 nan 8.290 nan 0.000 0.495 175 V N 0.582 120.496 119.914 0.000 0.000 2.888 175 V HA 0.895 5.015 4.120 -0.000 0.000 0.309 175 V C 0.022 176.077 176.094 -0.066 0.000 1.114 175 V CA -0.459 61.729 62.300 -0.187 0.000 0.940 175 V CB 2.353 33.822 31.823 -0.589 0.000 1.021 175 V HN 0.696 nan 8.190 nan 0.000 0.426 176 M N 3.591 123.154 119.600 -0.062 0.000 2.333 176 M HA 0.461 4.941 4.480 -0.000 0.000 0.286 176 M C -0.188 176.190 176.300 0.129 0.000 1.113 176 M CA -0.121 55.278 55.300 0.165 0.000 0.959 176 M CB 2.243 34.887 32.600 0.073 0.000 1.776 176 M HN 0.949 nan 8.290 nan 0.000 0.492 177 T N 1.590 116.300 114.554 0.260 0.000 1.878 177 T HA 0.594 4.944 4.350 -0.000 0.000 0.182 177 T C 0.217 175.136 174.700 0.365 0.000 0.686 177 T CA -0.043 62.195 62.100 0.230 0.000 1.483 177 T CB 0.262 69.248 68.868 0.197 0.000 3.294 177 T HN 0.736 nan 8.240 nan 0.000 0.405 178 N N -0.012 118.878 118.700 0.316 0.000 3.255 178 N HA 0.573 5.313 4.740 -0.000 0.000 0.359 178 N C -0.877 174.819 175.510 0.311 0.000 1.463 178 N CA -0.895 52.321 53.050 0.277 0.000 0.695 178 N CB 0.654 39.286 38.487 0.243 0.000 1.581 178 N HN 0.442 nan 8.380 nan 0.000 0.622 179 S N 1.428 117.268 115.700 0.234 0.000 2.566 179 S HA 0.138 4.608 4.470 -0.000 0.000 0.280 179 S C -2.049 172.588 174.600 0.062 0.000 1.343 179 S CA -0.595 57.690 58.200 0.143 0.000 1.036 179 S CB 0.373 63.663 63.200 0.151 0.000 0.866 179 S HN 0.302 nan 8.310 nan 0.000 0.526 180 P HA 0.273 nan 4.420 nan 0.000 0.337 180 P C 0.345 177.413 177.300 -0.386 0.000 1.340 180 P CA -0.460 62.172 63.100 -0.780 0.000 0.764 180 P CB -0.098 30.950 31.700 -1.086 0.000 1.718 181 G N -2.181 106.293 108.800 -0.543 0.000 2.634 181 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.255 181 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.255 181 G C 0.165 175.129 174.900 0.106 0.000 1.205 181 G CA -0.096 45.011 45.100 0.012 0.000 0.884 181 G HN 0.421 nan 8.290 nan 0.000 0.549 182 Y N -0.128 120.160 120.300 -0.019 0.000 2.145 182 Y HA -0.157 4.393 4.550 0.000 0.000 0.286 182 Y C 2.784 178.548 175.900 -0.226 0.000 1.145 182 Y CA 2.470 60.468 58.100 -0.171 0.000 1.148 182 Y CB -0.050 38.141 38.460 -0.448 0.000 0.981 182 Y HN 0.640 nan 8.280 nan 0.000 0.507 183 E N -0.311 119.728 120.200 -0.267 0.000 2.097 183 E HA -0.302 4.048 4.350 -0.000 0.000 0.196 183 E C 1.910 178.391 176.600 -0.198 0.000 1.000 183 E CA 2.030 58.326 56.400 -0.173 0.000 0.804 183 E CB -0.767 28.971 29.700 0.064 0.000 0.740 183 E HN 0.675 nan 8.360 nan 0.000 0.454 184 W N 0.259 121.378 121.300 -0.302 0.000 2.358 184 W HA -0.196 4.464 4.660 0.000 0.000 0.303 184 W C 2.232 178.503 176.519 -0.412 0.000 1.208 184 W CA 2.036 59.187 57.345 -0.325 0.000 1.274 184 W CB -0.203 29.040 29.460 -0.362 0.000 1.138 184 W HN 0.229 nan 8.180 nan 0.000 0.515 185 H N -0.553 118.370 119.070 -0.244 0.000 2.357 185 H HA -0.173 4.383 4.556 -0.000 0.000 0.301 185 H C 2.058 176.984 175.328 -0.670 0.000 1.082 185 H CA 1.930 57.605 56.048 -0.623 0.000 1.342 185 H CB -0.819 28.027 29.762 -1.527 0.000 1.389 185 H HN 0.357 nan 8.280 nan 0.000 0.511 186 Q N 0.389 119.843 119.800 -0.577 0.000 2.135 186 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 186 Q C 1.901 177.740 176.000 -0.267 0.000 0.981 186 Q CA 2.018 57.578 55.803 -0.406 0.000 0.856 186 Q CB 0.164 28.601 28.738 -0.502 0.000 0.902 186 Q HN 0.284 nan 8.270 nan 0.000 0.425 187 T N 0.326 114.670 114.554 -0.350 0.000 2.857 187 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 187 T C 1.457 175.943 174.700 -0.357 0.000 1.048 187 T CA 1.074 62.980 62.100 -0.323 0.000 1.139 187 T CB -0.301 68.336 68.868 -0.385 0.000 0.874 187 T HN 0.428 nan 8.240 nan 0.000 0.455 188 N N 0.891 119.268 118.700 -0.537 0.000 2.223 188 N HA -0.070 4.670 4.740 -0.000 0.000 0.185 188 N C 1.849 177.355 175.510 -0.007 0.000 1.016 188 N CA 0.738 53.524 53.050 -0.440 0.000 0.863 188 N CB -0.171 37.903 38.487 -0.689 0.000 0.983 188 N HN 0.346 nan 8.380 nan 0.000 0.429 189 L N 0.898 122.155 121.223 0.056 0.000 2.089 189 L HA -0.221 4.119 4.340 -0.000 0.000 0.213 189 L C 2.368 179.388 176.870 0.251 0.000 1.079 189 L CA 1.391 56.388 54.840 0.262 0.000 0.758 189 L CB -0.445 41.699 42.059 0.143 0.000 0.891 189 L HN 0.203 nan 8.230 nan 0.000 0.433 190 R N 0.006 120.545 120.500 0.065 0.000 2.193 190 R HA -0.074 4.266 4.340 -0.000 0.000 0.229 190 R C 2.203 178.483 176.300 -0.034 0.000 1.110 190 R CA 1.021 57.135 56.100 0.024 0.000 0.988 190 R CB -0.422 29.853 30.300 -0.042 0.000 0.871 190 R HN 0.357 nan 8.270 nan 0.000 0.458 191 A N -0.100 122.651 122.820 -0.115 0.000 2.206 191 A HA -0.034 4.286 4.320 -0.000 0.000 0.211 191 A C 0.548 177.717 177.584 -0.692 0.000 1.158 191 A CA 0.606 52.397 52.037 -0.410 0.000 0.761 191 A CB -0.006 18.661 19.000 -0.555 0.000 0.801 191 A HN 0.340 nan 8.150 nan 0.000 0.473 192 Y N -0.775 119.497 120.300 -0.046 0.000 2.719 192 Y HA 0.235 4.785 4.550 0.000 0.000 0.251 192 Y C 1.443 177.241 175.900 -0.171 0.000 1.159 192 Y CA -0.600 57.387 58.100 -0.188 0.000 1.166 192 Y CB -0.222 38.001 38.460 -0.395 0.000 1.219 192 Y HN 0.387 nan 8.280 nan 0.000 0.551 193 I N -2.873 117.779 120.570 0.136 0.000 2.916 193 I HA 0.016 4.186 4.170 -0.000 0.000 0.267 193 I C 1.896 178.103 176.117 0.151 0.000 1.263 193 I CA 1.531 62.980 61.300 0.249 0.000 1.471 193 I CB -0.248 37.862 38.000 0.183 0.000 1.089 193 I HN 0.209 nan 8.210 nan 0.000 0.468 194 G N 1.246 110.066 108.800 0.035 0.000 2.920 194 G HA2 0.171 4.131 3.960 -0.000 0.000 0.208 194 G HA3 0.171 4.131 3.960 -0.000 0.000 0.208 194 G C 0.567 175.469 174.900 0.003 0.000 1.159 194 G CA -0.106 45.004 45.100 0.017 0.000 0.784 194 G HN 0.239 nan 8.290 nan 0.000 0.535 195 V N 2.470 122.362 119.914 -0.035 0.000 2.387 195 V HA 0.444 4.564 4.120 -0.000 0.000 0.260 195 V C 0.531 176.663 176.094 0.062 0.000 1.054 195 V CA 0.185 62.447 62.300 -0.063 0.000 0.967 195 V CB 0.198 31.827 31.823 -0.323 0.000 1.036 195 V HN 0.418 nan 8.190 nan 0.000 0.481 196 T N 3.133 117.685 114.554 -0.002 0.000 2.865 196 T HA 0.534 4.884 4.350 -0.000 0.000 0.294 196 T C -2.422 172.131 174.700 -0.246 0.000 1.119 196 T CA -1.860 60.105 62.100 -0.224 0.000 1.007 196 T CB 2.259 71.035 68.868 -0.153 0.000 1.225 196 T HN 0.259 nan 8.240 nan 0.000 0.515 197 P HA 0.125 nan 4.420 nan 0.000 0.229 197 P C -0.317 176.890 177.300 -0.155 0.000 1.160 197 P CA 0.240 63.184 63.100 -0.261 0.000 0.777 197 P CB -0.239 31.283 31.700 -0.296 0.000 0.814 198 N N 1.273 119.888 118.700 -0.141 0.000 2.499 198 N HA 0.271 5.011 4.740 -0.000 0.000 0.281 198 N C -2.454 173.021 175.510 -0.059 0.000 1.098 198 N CA -1.768 51.233 53.050 -0.082 0.000 0.979 198 N CB -0.009 38.441 38.487 -0.062 0.000 1.121 198 N HN 0.079 nan 8.380 nan 0.000 0.466 199 P HA 0.229 nan 4.420 nan 0.000 0.274 199 P C -2.484 174.792 177.300 -0.040 0.000 1.231 199 P CA -1.012 62.062 63.100 -0.043 0.000 0.790 199 P CB 0.075 31.750 31.700 -0.041 0.000 0.951 200 P HA 0.293 nan 4.420 nan 0.000 0.278 200 P C -0.678 176.598 177.300 -0.040 0.000 1.258 200 P CA -0.439 62.637 63.100 -0.039 0.000 0.811 200 P CB 0.782 32.455 31.700 -0.045 0.000 1.063 201 Q N 0.213 119.993 119.800 -0.034 0.000 2.299 201 Q HA 0.232 4.572 4.340 -0.000 0.000 0.246 201 Q C -0.229 175.749 176.000 -0.037 0.000 0.935 201 Q CA -0.522 55.262 55.803 -0.031 0.000 0.887 201 Q CB 0.204 28.928 28.738 -0.024 0.000 1.223 201 Q HN 0.361 nan 8.270 nan 0.000 0.439 202 D N 1.376 121.754 120.400 -0.035 0.000 2.478 202 D HA 0.100 4.740 4.640 -0.000 0.000 0.234 202 D C -0.040 176.241 176.300 -0.031 0.000 1.154 202 D CA 0.552 54.530 54.000 -0.037 0.000 0.874 202 D CB 0.298 41.081 40.800 -0.029 0.000 1.198 202 D HN 0.475 nan 8.370 nan 0.000 0.455 203 I N -3.186 117.365 120.570 -0.033 0.000 3.145 203 I HA 0.557 4.727 4.170 -0.000 0.000 0.313 203 I C -0.722 175.382 176.117 -0.022 0.000 1.122 203 I CA -1.220 60.064 61.300 -0.027 0.000 0.987 203 I CB 1.877 39.859 38.000 -0.029 0.000 1.236 203 I HN 0.041 nan 8.210 nan 0.000 0.453 204 M N 2.792 122.382 119.600 -0.017 0.000 2.383 204 M HA 0.486 4.966 4.480 -0.000 0.000 0.325 204 M C -1.078 175.214 176.300 -0.012 0.000 1.092 204 M CA -0.476 54.816 55.300 -0.013 0.000 0.961 204 M CB 2.341 34.935 32.600 -0.010 0.000 1.672 204 M HN 0.553 nan 8.290 nan 0.000 0.438 205 M N 2.726 122.320 119.600 -0.010 0.000 2.103 205 M HA 0.339 4.819 4.480 -0.000 0.000 0.350 205 M C 0.693 176.991 176.300 -0.005 0.000 1.100 205 M CA 0.197 55.492 55.300 -0.008 0.000 1.042 205 M CB 0.683 33.279 32.600 -0.007 0.000 1.368 205 M HN 1.041 nan 8.290 nan 0.000 0.404 206 G N 2.670 111.468 108.800 -0.005 0.000 2.596 206 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.304 206 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.304 206 G C 0.429 175.328 174.900 -0.003 0.000 1.189 206 G CA 0.495 45.593 45.100 -0.003 0.000 0.986 206 G HN 0.615 nan 8.290 nan 0.000 0.548 207 D N 0.690 121.089 120.400 -0.001 0.000 2.317 207 D HA 0.128 4.768 4.640 -0.000 0.000 0.211 207 D C 1.347 177.646 176.300 -0.000 0.000 0.966 207 D CA 0.237 54.236 54.000 -0.001 0.000 0.876 207 D CB 0.015 40.815 40.800 0.001 0.000 0.927 207 D HN 0.268 nan 8.370 nan 0.000 0.519 208 L N 1.747 122.970 121.223 -0.000 0.000 2.319 208 L HA 0.097 4.437 4.340 -0.000 0.000 0.280 208 L C -0.261 176.607 176.870 -0.003 0.000 1.099 208 L CA -0.125 54.715 54.840 0.001 0.000 0.828 208 L CB 0.878 42.938 42.059 0.002 0.000 1.150 208 L HN -0.227 nan 8.230 nan 0.000 0.442 209 D N 5.772 126.171 120.400 -0.002 0.000 2.249 209 D HA 0.373 5.013 4.640 -0.000 0.000 0.246 209 D C -0.349 175.945 176.300 -0.009 0.000 1.114 209 D CA -0.004 53.992 54.000 -0.006 0.000 0.854 209 D CB 1.841 42.639 40.800 -0.004 0.000 1.132 209 D HN 0.325 nan 8.370 nan 0.000 0.461 210 L N 1.936 123.146 121.223 -0.021 0.000 2.319 210 L HA 0.374 4.714 4.340 -0.000 0.000 0.281 210 L C 0.381 177.218 176.870 -0.055 0.000 1.005 210 L CA -0.365 54.453 54.840 -0.037 0.000 0.828 210 L CB 2.046 44.078 42.059 -0.045 0.000 1.227 210 L HN 0.158 nan 8.230 nan 0.000 0.415 211 T N 2.723 117.240 114.554 -0.062 0.000 2.907 211 T HA 0.637 4.987 4.350 -0.000 0.000 0.292 211 T C -2.470 172.153 174.700 -0.129 0.000 1.043 211 T CA -1.283 60.775 62.100 -0.071 0.000 1.003 211 T CB 1.861 70.711 68.868 -0.031 0.000 1.084 211 T HN 0.278 nan 8.240 nan 0.000 0.483 212 P HA 0.236 nan 4.420 nan 0.000 0.270 212 P C 0.331 177.565 177.300 -0.110 0.000 1.223 212 P CA -0.322 62.643 63.100 -0.225 0.000 0.785 212 P CB 0.264 31.887 31.700 -0.129 0.000 0.923 213 F N -0.041 119.906 119.950 -0.006 0.000 2.216 213 F HA 0.071 4.598 4.527 0.000 0.000 0.300 213 F C 1.878 177.673 175.800 -0.008 0.000 1.085 213 F CA 1.631 59.627 58.000 -0.006 0.000 1.326 213 F CB -1.057 37.940 39.000 -0.004 0.000 1.027 213 F HN 0.513 nan 8.300 nan 0.000 0.497 214 G N -1.901 106.989 108.800 0.148 0.000 3.331 214 G HA2 0.354 4.314 3.960 -0.000 0.000 0.153 214 G HA3 0.354 4.314 3.960 -0.000 0.000 0.153 214 G C -1.109 173.809 174.900 0.030 0.000 1.216 214 G CA -0.283 44.864 45.100 0.079 0.000 1.426 214 G HN -0.022 nan 8.290 nan 0.000 0.705 215 Q N -0.943 118.870 119.800 0.022 0.000 2.416 215 Q HA 0.597 4.937 4.340 -0.000 0.000 0.279 215 Q C 0.590 176.587 176.000 -0.005 0.000 1.101 215 Q CA 0.551 56.350 55.803 -0.006 0.000 0.830 215 Q CB 1.672 30.398 28.738 -0.019 0.000 1.402 215 Q HN 1.810 nan 8.270 nan 0.000 0.445 216 G N 0.020 108.807 108.800 -0.022 0.000 2.213 216 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.236 216 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.236 216 G C 0.832 175.735 174.900 0.005 0.000 0.991 216 G CA 0.638 45.730 45.100 -0.015 0.000 0.629 216 G HN 0.912 nan 8.290 nan 0.000 0.517 217 A N 0.768 123.583 122.820 -0.009 0.000 2.186 217 A HA 0.333 4.653 4.320 -0.000 0.000 0.219 217 A C 2.646 180.222 177.584 -0.013 0.000 1.159 217 A CA 2.079 54.105 52.037 -0.018 0.000 0.680 217 A CB -0.842 18.122 19.000 -0.059 0.000 0.787 217 A HN 1.678 nan 8.150 nan 0.000 0.467 218 G N -0.494 108.298 108.800 -0.013 0.000 2.479 218 G HA2 0.039 3.999 3.960 -0.000 0.000 0.220 218 G HA3 0.039 3.999 3.960 -0.000 0.000 0.220 218 G C 1.215 176.127 174.900 0.020 0.000 1.115 218 G CA 0.997 46.088 45.100 -0.015 0.000 0.757 218 G HN 0.722 nan 8.290 nan 0.000 0.560 219 G N -0.233 108.608 108.800 0.067 0.000 3.141 219 G HA2 0.299 4.259 3.960 -0.000 0.000 0.218 219 G HA3 0.299 4.259 3.960 -0.000 0.000 0.218 219 G C 0.509 175.445 174.900 0.060 0.000 1.170 219 G CA -0.457 44.717 45.100 0.123 0.000 0.769 219 G HN 0.393 nan 8.290 nan 0.000 0.546 220 L N 0.921 122.163 121.223 0.031 0.000 2.578 220 L HA 0.418 4.758 4.340 -0.000 0.000 0.279 220 L C 1.339 178.219 176.870 0.016 0.000 1.227 220 L CA 1.823 56.675 54.840 0.019 0.000 0.900 220 L CB 0.472 42.530 42.059 -0.002 0.000 1.144 220 L HN 0.368 nan 8.230 nan 0.000 0.496 221 G N 3.444 112.262 108.800 0.030 0.000 2.259 221 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 221 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 221 G C 0.219 175.171 174.900 0.087 0.000 1.001 221 G CA 0.004 45.142 45.100 0.065 0.000 0.627 221 G HN 0.689 nan 8.290 nan 0.000 0.501 222 L N 3.715 124.932 121.223 -0.009 0.000 2.462 222 L HA 0.309 4.649 4.340 -0.000 0.000 0.272 222 L C -1.007 175.803 176.870 -0.100 0.000 1.166 222 L CA -0.889 53.865 54.840 -0.144 0.000 0.880 222 L CB 0.652 42.589 42.059 -0.204 0.000 1.142 222 L HN 0.183 nan 8.230 nan 0.000 0.473 223 P HA 0.160 nan 4.420 nan 0.000 0.278 223 P C 0.060 177.284 177.300 -0.126 0.000 1.238 223 P CA -0.385 62.657 63.100 -0.096 0.000 0.794 223 P CB 1.303 32.950 31.700 -0.089 0.000 0.955 224 G N 1.031 109.759 108.800 -0.121 0.000 3.159 224 G HA2 0.028 3.988 3.960 -0.000 0.000 0.232 224 G HA3 0.028 3.988 3.960 -0.000 0.000 0.232 224 G C 0.312 175.000 174.900 -0.353 0.000 1.116 224 G CA -0.241 44.749 45.100 -0.183 0.000 0.767 224 G HN 0.654 nan 8.290 nan 0.000 0.547 225 D N -0.302 119.934 120.400 -0.274 0.000 2.440 225 D HA 0.172 4.812 4.640 -0.000 0.000 0.269 225 D C -0.251 175.790 176.300 -0.433 0.000 1.249 225 D CA -0.500 53.308 54.000 -0.321 0.000 1.055 225 D CB 0.738 41.483 40.800 -0.090 0.000 1.104 225 D HN -0.014 nan 8.370 nan 0.000 0.561 226 F N -0.668 119.312 119.950 0.050 0.000 2.668 226 F HA 0.100 4.627 4.527 0.000 0.000 0.301 226 F C 0.958 176.795 175.800 0.061 0.000 1.106 226 F CA -0.570 57.462 58.000 0.054 0.000 1.289 226 F CB -0.014 39.018 39.000 0.054 0.000 1.006 226 F HN 0.224 nan 8.300 nan 0.000 0.535 227 T N -1.807 112.852 114.554 0.175 0.000 2.855 227 T HA 0.008 4.358 4.350 -0.000 0.000 0.322 227 T C -1.527 173.279 174.700 0.175 0.000 1.088 227 T CA -1.124 61.067 62.100 0.151 0.000 1.104 227 T CB 0.781 69.713 68.868 0.107 0.000 0.996 227 T HN -0.109 nan 8.240 nan 0.000 0.549 228 P HA -0.144 nan 4.420 nan 0.000 0.216 228 P C 1.936 179.425 177.300 0.316 0.000 1.150 228 P CA 1.595 64.837 63.100 0.237 0.000 0.843 228 P CB -0.208 31.640 31.700 0.247 0.000 0.787 229 S N -0.843 115.043 115.700 0.309 0.000 2.406 229 S HA 0.004 4.474 4.470 -0.000 0.000 0.228 229 S C 2.081 176.846 174.600 0.274 0.000 1.020 229 S CA 0.976 59.422 58.200 0.409 0.000 0.965 229 S CB -1.272 62.123 63.200 0.324 0.000 0.798 229 S HN 0.118 nan 8.310 nan 0.000 0.488 230 A N 2.291 125.199 122.820 0.147 0.000 1.930 230 A HA 0.160 4.480 4.320 -0.000 0.000 0.215 230 A C 2.352 179.949 177.584 0.020 0.000 1.176 230 A CA 0.670 52.719 52.037 0.021 0.000 0.632 230 A CB -0.456 18.526 19.000 -0.031 0.000 0.819 230 A HN 0.491 nan 8.150 nan 0.000 0.445 231 R N -1.802 118.756 120.500 0.097 0.000 2.105 231 R HA -0.126 4.214 4.340 -0.000 0.000 0.239 231 R C 1.920 178.263 176.300 0.071 0.000 1.135 231 R CA 1.584 57.741 56.100 0.095 0.000 0.967 231 R CB -0.500 29.892 30.300 0.153 0.000 0.861 231 R HN 0.559 nan 8.270 nan 0.000 0.442 232 F N 1.485 121.426 119.950 -0.015 0.000 2.102 232 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 232 F C 1.982 177.751 175.800 -0.051 0.000 1.105 232 F CA 1.484 59.444 58.000 -0.065 0.000 1.239 232 F CB -0.142 38.776 39.000 -0.137 0.000 0.991 232 F HN -0.105 nan 8.300 nan 0.000 0.474 233 L N -0.297 121.027 121.223 0.167 0.000 2.017 233 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 233 L C 2.663 179.469 176.870 -0.108 0.000 1.073 233 L CA 1.381 56.253 54.840 0.054 0.000 0.745 233 L CB -0.734 41.179 42.059 -0.243 0.000 0.894 233 L HN 0.010 nan 8.230 nan 0.000 0.432 234 R N -0.354 119.996 120.500 -0.249 0.000 2.083 234 R HA -0.131 4.209 4.340 -0.000 0.000 0.237 234 R C 2.233 178.341 176.300 -0.319 0.000 1.137 234 R CA 1.445 57.262 56.100 -0.471 0.000 0.951 234 R CB -0.633 29.497 30.300 -0.283 0.000 0.851 234 R HN 0.230 nan 8.270 nan 0.000 0.434 235 V N 0.967 120.787 119.914 -0.155 0.000 2.358 235 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 235 V C 2.488 178.496 176.094 -0.144 0.000 1.047 235 V CA 1.815 64.056 62.300 -0.098 0.000 1.035 235 V CB -0.660 31.070 31.823 -0.156 0.000 0.658 235 V HN 0.372 nan 8.190 nan 0.000 0.452 236 A N -0.923 121.741 122.820 -0.260 0.000 1.858 236 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 236 A C 2.092 179.513 177.584 -0.272 0.000 1.190 236 A CA 1.887 53.746 52.037 -0.296 0.000 0.617 236 A CB -0.807 18.003 19.000 -0.317 0.000 0.827 236 A HN 0.533 nan 8.150 nan 0.000 0.443 237 Y N -1.690 118.509 120.300 -0.167 0.000 2.200 237 Y HA -0.222 4.328 4.550 -0.000 0.000 0.290 237 Y C 2.317 178.344 175.900 0.211 0.000 1.137 237 Y CA 1.553 59.600 58.100 -0.087 0.000 1.163 237 Y CB -0.399 37.888 38.460 -0.290 0.000 0.988 237 Y HN 0.503 nan 8.280 nan 0.000 0.518 238 W N -0.115 121.282 121.300 0.162 0.000 2.467 238 W HA -0.090 4.570 4.660 -0.000 0.000 0.275 238 W C 2.441 178.976 176.519 0.027 0.000 1.239 238 W CA 0.218 57.637 57.345 0.122 0.000 1.266 238 W CB -0.084 29.435 29.460 0.099 0.000 1.112 238 W HN -0.102 nan 8.180 nan 0.000 0.576 239 K N 1.918 122.412 120.400 0.155 0.000 2.057 239 K HA -0.252 4.068 4.320 -0.000 0.000 0.207 239 K C 2.041 178.620 176.600 -0.035 0.000 1.049 239 K CA 1.601 57.905 56.287 0.028 0.000 0.931 239 K CB -0.222 32.246 32.500 -0.053 0.000 0.714 239 K HN 0.037 nan 8.250 nan 0.000 0.440 240 K N -0.427 119.894 120.400 -0.132 0.000 2.002 240 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 240 K C 1.652 178.057 176.600 -0.325 0.000 1.048 240 K CA 1.649 57.733 56.287 -0.337 0.000 0.930 240 K CB -0.144 31.975 32.500 -0.636 0.000 0.714 240 K HN 0.158 nan 8.250 nan 0.000 0.438 241 Y N 0.936 121.332 120.300 0.160 0.000 2.523 241 Y HA 0.116 4.666 4.550 -0.000 0.000 0.279 241 Y C 0.629 176.567 175.900 0.065 0.000 1.139 241 Y CA 0.219 58.399 58.100 0.133 0.000 1.296 241 Y CB 0.020 38.599 38.460 0.198 0.000 1.045 241 Y HN -0.108 nan 8.280 nan 0.000 0.538 242 T N 1.871 116.522 114.554 0.162 0.000 2.901 242 T HA 0.004 4.354 4.350 -0.000 0.000 0.301 242 T C 0.156 174.881 174.700 0.041 0.000 1.012 242 T CA -0.452 61.693 62.100 0.075 0.000 1.135 242 T CB 0.372 69.279 68.868 0.066 0.000 0.936 242 T HN 0.173 nan 8.240 nan 0.000 0.539 243 E N 2.626 122.836 120.200 0.016 0.000 2.529 243 E HA -0.047 4.303 4.350 -0.000 0.000 0.259 243 E C 0.387 176.985 176.600 -0.004 0.000 0.966 243 E CA 0.187 56.590 56.400 0.004 0.000 0.937 243 E CB 0.446 30.138 29.700 -0.013 0.000 0.923 243 E HN 0.280 nan 8.360 nan 0.000 0.468 244 K N 1.570 121.968 120.400 -0.004 0.000 2.524 244 K HA -0.027 4.293 4.320 -0.000 0.000 0.279 244 K C -0.350 176.239 176.600 -0.019 0.000 0.993 244 K CA 0.093 56.373 56.287 -0.012 0.000 1.030 244 K CB 0.654 33.148 32.500 -0.010 0.000 0.891 244 K HN 0.517 nan 8.250 nan 0.000 0.488 245 A N 3.817 126.621 122.820 -0.027 0.000 2.401 245 A HA 0.115 4.435 4.320 -0.000 0.000 0.259 245 A C 0.822 178.386 177.584 -0.033 0.000 1.103 245 A CA -0.091 51.924 52.037 -0.037 0.000 0.789 245 A CB 0.435 19.402 19.000 -0.055 0.000 1.035 245 A HN 0.727 nan 8.150 nan 0.000 0.491 246 K N 0.321 120.701 120.400 -0.034 0.000 2.356 246 K HA 0.076 4.396 4.320 -0.000 0.000 0.195 246 K C -0.127 176.457 176.600 -0.028 0.000 1.037 246 K CA 0.986 57.257 56.287 -0.026 0.000 1.014 246 K CB 0.132 32.618 32.500 -0.023 0.000 0.815 246 K HN 0.963 nan 8.250 nan 0.000 0.507 247 N N -2.834 115.842 118.700 -0.039 0.000 3.179 247 N HA 0.023 4.763 4.740 -0.000 0.000 0.250 247 N C 0.097 175.571 175.510 -0.060 0.000 1.507 247 N CA -0.814 52.213 53.050 -0.038 0.000 0.883 247 N CB 0.542 39.010 38.487 -0.032 0.000 1.435 247 N HN -0.163 nan 8.380 nan 0.000 0.532 248 E N -0.460 119.710 120.200 -0.050 0.000 2.065 248 E HA -0.247 4.103 4.350 -0.000 0.000 0.201 248 E C 0.808 177.309 176.600 -0.164 0.000 1.016 248 E CA 2.778 59.134 56.400 -0.074 0.000 0.818 248 E CB -0.306 29.387 29.700 -0.011 0.000 0.749 248 E HN 0.656 nan 8.360 nan 0.000 0.453 249 T N 0.564 115.034 114.554 -0.140 0.000 2.684 249 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 249 T C 1.593 176.165 174.700 -0.212 0.000 1.036 249 T CA 1.530 63.514 62.100 -0.194 0.000 1.148 249 T CB -0.265 68.538 68.868 -0.108 0.000 0.863 249 T HN 0.272 nan 8.240 nan 0.000 0.436 250 E N 0.176 120.292 120.200 -0.141 0.000 2.265 250 E HA -0.057 4.293 4.350 -0.000 0.000 0.196 250 E C 2.428 178.937 176.600 -0.150 0.000 0.996 250 E CA 0.661 56.990 56.400 -0.119 0.000 0.832 250 E CB -0.244 29.411 29.700 -0.075 0.000 0.756 250 E HN 0.555 nan 8.360 nan 0.000 0.491 251 G N 0.650 109.342 108.800 -0.179 0.000 2.394 251 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.215 251 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.215 251 G C 1.701 176.412 174.900 -0.316 0.000 1.165 251 G CA 0.409 45.395 45.100 -0.190 0.000 0.784 251 G HN 0.105 nan 8.290 nan 0.000 0.535 252 V N 1.018 120.649 119.914 -0.473 0.000 2.295 252 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 252 V C 3.149 178.789 176.094 -0.757 0.000 1.049 252 V CA 2.388 64.220 62.300 -0.780 0.000 1.024 252 V CB -0.986 30.242 31.823 -0.992 0.000 0.648 252 V HN 0.365 nan 8.190 nan 0.000 0.447 253 T N 0.543 114.824 114.554 -0.454 0.000 2.652 253 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 253 T C 1.833 176.443 174.700 -0.149 0.000 1.039 253 T CA 1.815 63.743 62.100 -0.285 0.000 1.153 253 T CB -0.441 68.354 68.868 -0.122 0.000 0.863 253 T HN 0.443 nan 8.240 nan 0.000 0.428 254 N N 1.324 119.975 118.700 -0.082 0.000 2.149 254 N HA -0.014 4.726 4.740 -0.000 0.000 0.188 254 N C 1.856 177.365 175.510 -0.002 0.000 1.019 254 N CA 0.805 53.864 53.050 0.015 0.000 0.857 254 N CB -0.667 37.812 38.487 -0.015 0.000 0.997 254 N HN 0.335 nan 8.380 nan 0.000 0.426 255 L N -0.444 120.702 121.223 -0.129 0.000 2.046 255 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 255 L C 1.784 178.745 176.870 0.152 0.000 1.077 255 L CA 0.980 55.776 54.840 -0.073 0.000 0.747 255 L CB -0.284 41.639 42.059 -0.227 0.000 0.896 255 L HN 0.070 nan 8.230 nan 0.000 0.432 256 F N -1.277 118.593 119.950 -0.132 0.000 2.367 256 F HA -0.076 4.451 4.527 -0.000 0.000 0.298 256 F C 2.688 178.394 175.800 -0.155 0.000 1.094 256 F CA 0.452 58.356 58.000 -0.160 0.000 1.409 256 F CB -1.149 37.716 39.000 -0.225 0.000 1.064 256 F HN 0.142 nan 8.300 nan 0.000 0.528 257 H N 0.137 119.290 119.070 0.139 0.000 2.293 257 H HA -0.108 4.448 4.556 -0.000 0.000 0.300 257 H C 2.527 177.902 175.328 0.078 0.000 1.082 257 H CA 1.845 57.933 56.048 0.066 0.000 1.308 257 H CB -0.633 29.134 29.762 0.009 0.000 1.375 257 H HN 0.202 nan 8.280 nan 0.000 0.495 258 I N 0.729 121.424 120.570 0.208 0.000 2.118 258 I HA -0.293 3.877 4.170 -0.000 0.000 0.241 258 I C 2.519 178.751 176.117 0.192 0.000 1.070 258 I CA 1.131 62.552 61.300 0.202 0.000 1.327 258 I CB -0.341 37.755 38.000 0.159 0.000 1.034 258 I HN 0.104 nan 8.210 nan 0.000 0.405 259 L N 0.422 121.731 121.223 0.142 0.000 2.362 259 L HA -0.165 4.175 4.340 -0.000 0.000 0.219 259 L C 2.703 179.625 176.870 0.087 0.000 1.134 259 L CA 1.240 56.134 54.840 0.091 0.000 0.807 259 L CB -0.626 41.459 42.059 0.044 0.000 0.927 259 L HN 0.416 nan 8.230 nan 0.000 0.447 260 S N -0.666 115.097 115.700 0.104 0.000 2.419 260 S HA -0.185 4.285 4.470 -0.000 0.000 0.233 260 S C 2.121 176.823 174.600 0.170 0.000 1.016 260 S CA 1.174 59.435 58.200 0.102 0.000 0.974 260 S CB -0.503 62.760 63.200 0.105 0.000 0.786 260 S HN 0.554 nan 8.310 nan 0.000 0.492 261 S N 1.210 117.046 115.700 0.226 0.000 2.507 261 S HA 0.013 4.483 4.470 -0.000 0.000 0.235 261 S C 1.314 176.085 174.600 0.286 0.000 0.988 261 S CA 0.575 58.947 58.200 0.286 0.000 0.944 261 S CB -0.543 62.932 63.200 0.458 0.000 0.762 261 S HN 1.250 nan 8.310 nan 0.000 0.526 262 V N -1.773 118.309 119.914 0.279 0.000 3.199 262 V HA 0.465 4.585 4.120 -0.000 0.000 0.331 262 V C -0.258 175.988 176.094 0.253 0.000 1.446 262 V CA -0.713 61.814 62.300 0.379 0.000 1.120 262 V CB -1.222 30.744 31.823 0.237 0.000 1.051 262 V HN 0.273 nan 8.190 nan 0.000 0.495 263 N N 1.912 120.713 118.700 0.168 0.000 2.470 263 N HA 0.411 5.151 4.740 -0.000 0.000 0.268 263 N C -0.457 174.980 175.510 -0.122 0.000 1.136 263 N CA -0.186 52.870 53.050 0.010 0.000 0.961 263 N CB 0.575 39.068 38.487 0.010 0.000 1.067 263 N HN 0.544 nan 8.380 nan 0.000 0.468 264 I N 4.725 125.125 120.570 -0.283 0.000 2.330 264 I HA 0.331 4.501 4.170 -0.000 0.000 0.289 264 I C -2.086 173.991 176.117 -0.067 0.000 1.001 264 I CA -2.246 58.739 61.300 -0.525 0.000 1.193 264 I CB 1.513 39.132 38.000 -0.635 0.000 1.345 264 I HN 0.382 nan 8.210 nan 0.000 0.461 265 P HA 0.080 nan 4.420 nan 0.000 0.271 265 P C -0.628 176.717 177.300 0.075 0.000 1.216 265 P CA -0.405 62.799 63.100 0.172 0.000 0.776 265 P CB 0.475 32.245 31.700 0.117 0.000 0.881 266 K N 1.994 122.382 120.400 -0.020 0.000 2.453 266 K HA 0.186 4.506 4.320 -0.000 0.000 0.280 266 K C 1.303 177.822 176.600 -0.135 0.000 1.045 266 K CA 1.285 57.388 56.287 -0.307 0.000 1.059 266 K CB -0.572 31.570 32.500 -0.597 0.000 0.901 266 K HN 0.856 nan 8.250 nan 0.000 0.475 267 G N 1.088 109.828 108.800 -0.101 0.000 2.254 267 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.225 267 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.225 267 G C 0.772 175.673 174.900 0.002 0.000 1.003 267 G CA 0.198 45.270 45.100 -0.047 0.000 0.622 267 G HN 0.530 nan 8.290 nan 0.000 0.507 268 V N -1.154 118.773 119.914 0.023 0.000 2.719 268 V HA 0.487 4.607 4.120 -0.000 0.000 0.252 268 V C 1.136 177.285 176.094 0.092 0.000 1.065 268 V CA 1.210 63.555 62.300 0.075 0.000 1.086 268 V CB 0.046 31.951 31.823 0.136 0.000 0.700 268 V HN 0.638 nan 8.190 nan 0.000 0.467 269 V N 1.974 121.919 119.914 0.052 0.000 2.495 269 V HA 0.559 4.679 4.120 -0.000 0.000 0.298 269 V C -0.363 175.752 176.094 0.035 0.000 1.031 269 V CA -0.482 61.855 62.300 0.061 0.000 0.871 269 V CB 1.651 33.507 31.823 0.056 0.000 0.988 269 V HN 0.332 nan 8.190 nan 0.000 0.432 270 L N 3.728 124.972 121.223 0.035 0.000 2.354 270 L HA 0.658 4.998 4.340 -0.000 0.000 0.269 270 L C 0.586 177.470 176.870 0.023 0.000 1.005 270 L CA -0.534 54.318 54.840 0.020 0.000 0.819 270 L CB 2.725 44.791 42.059 0.013 0.000 1.311 270 L HN 0.799 nan 8.230 nan 0.000 0.423 271 T N -2.556 112.007 114.554 0.015 0.000 2.788 271 T HA 0.105 4.455 4.350 -0.000 0.000 0.280 271 T C 1.051 175.758 174.700 0.012 0.000 0.984 271 T CA -0.446 61.664 62.100 0.017 0.000 0.972 271 T CB 0.575 69.452 68.868 0.014 0.000 1.039 271 T HN 0.674 nan 8.240 nan 0.000 0.530 272 N N 0.276 118.982 118.700 0.010 0.000 2.258 272 N HA -0.158 4.582 4.740 -0.000 0.000 0.187 272 N C 1.155 176.664 175.510 -0.001 0.000 1.012 272 N CA 1.337 54.389 53.050 0.003 0.000 0.870 272 N CB -0.550 37.936 38.487 -0.003 0.000 0.977 272 N HN 0.839 nan 8.380 nan 0.000 0.434 273 E N -1.176 119.023 120.200 -0.001 0.000 2.474 273 E HA 0.216 4.566 4.350 -0.000 0.000 0.195 273 E C 0.569 177.166 176.600 -0.006 0.000 1.039 273 E CA 0.175 56.572 56.400 -0.004 0.000 0.881 273 E CB 0.023 29.720 29.700 -0.004 0.000 0.970 273 E HN 0.512 nan 8.360 nan 0.000 0.486 274 G N 2.039 110.837 108.800 -0.004 0.000 2.143 274 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.249 274 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.249 274 G C 0.019 174.911 174.900 -0.014 0.000 0.981 274 G CA 0.033 45.129 45.100 -0.007 0.000 0.665 274 G HN 0.139 nan 8.290 nan 0.000 0.528 275 K N 0.841 121.232 120.400 -0.015 0.000 2.218 275 K HA 0.489 4.809 4.320 -0.000 0.000 0.276 275 K C 0.654 177.244 176.600 -0.018 0.000 1.022 275 K CA 0.261 56.532 56.287 -0.027 0.000 0.946 275 K CB 1.180 33.656 32.500 -0.040 0.000 1.000 275 K HN 0.231 nan 8.250 nan 0.000 0.468 276 T N 0.228 114.771 114.554 -0.018 0.000 2.817 276 T HA 0.059 4.409 4.350 -0.000 0.000 0.293 276 T C -0.552 174.198 174.700 0.083 0.000 0.964 276 T CA -0.737 61.367 62.100 0.007 0.000 1.085 276 T CB 0.712 69.552 68.868 -0.047 0.000 0.921 276 T HN 0.477 nan 8.240 nan 0.000 0.502 277 D N 4.142 124.580 120.400 0.065 0.000 2.392 277 D HA 0.401 5.041 4.640 -0.000 0.000 0.228 277 D C -0.928 175.407 176.300 0.058 0.000 1.074 277 D CA -0.440 53.582 54.000 0.037 0.000 0.838 277 D CB 0.163 40.964 40.800 0.002 0.000 1.067 277 D HN 0.654 nan 8.370 nan 0.000 0.511 278 Y N -0.481 119.735 120.300 -0.140 0.000 2.615 278 Y HA 0.564 5.114 4.550 -0.000 0.000 0.341 278 Y C -0.728 175.102 175.900 -0.116 0.000 1.089 278 Y CA -1.312 56.687 58.100 -0.169 0.000 1.049 278 Y CB 0.703 39.010 38.460 -0.255 0.000 1.296 278 Y HN 0.006 nan 8.280 nan 0.000 0.470 279 T N 3.597 118.132 114.554 -0.031 0.000 2.776 279 T HA 0.265 4.615 4.350 -0.000 0.000 0.292 279 T C 1.193 175.881 174.700 -0.019 0.000 0.921 279 T CA 0.055 62.103 62.100 -0.087 0.000 1.038 279 T CB -0.272 68.579 68.868 -0.029 0.000 0.910 279 T HN 0.670 nan 8.240 nan 0.000 0.536 280 I N 2.289 122.717 120.570 -0.237 0.000 2.277 280 I HA 0.067 4.237 4.170 -0.000 0.000 0.243 280 I C 0.644 176.807 176.117 0.077 0.000 1.094 280 I CA 0.760 62.016 61.300 -0.074 0.000 1.393 280 I CB -0.026 37.953 38.000 -0.034 0.000 1.078 280 I HN 0.667 nan 8.210 nan 0.000 0.417 281 Y N -1.294 118.963 120.300 -0.072 0.000 2.644 281 Y HA 0.721 5.271 4.550 0.000 0.000 0.338 281 Y C -0.970 174.864 175.900 -0.111 0.000 1.119 281 Y CA -1.440 56.578 58.100 -0.138 0.000 1.060 281 Y CB 1.081 39.402 38.460 -0.231 0.000 1.294 281 Y HN -0.331 nan 8.280 nan 0.000 0.472 282 T N 2.241 116.842 114.554 0.078 0.000 2.928 282 T HA 0.614 4.964 4.350 -0.000 0.000 0.296 282 T C -1.070 173.664 174.700 0.056 0.000 1.000 282 T CA -0.699 61.308 62.100 -0.155 0.000 0.989 282 T CB 1.149 69.671 68.868 -0.576 0.000 1.005 282 T HN 0.951 nan 8.240 nan 0.000 0.442 283 S N 1.508 117.334 115.700 0.210 0.000 2.667 283 S HA 0.993 5.463 4.470 -0.000 0.000 0.292 283 S C -0.948 173.812 174.600 0.268 0.000 1.126 283 S CA -0.905 57.465 58.200 0.283 0.000 0.881 283 S CB 2.146 65.516 63.200 0.284 0.000 1.132 283 S HN 1.166 nan 8.310 nan 0.000 0.492 284 A N 1.328 124.202 122.820 0.090 0.000 2.606 284 A HA 0.854 5.174 4.320 -0.000 0.000 0.293 284 A C -0.951 176.661 177.584 0.046 0.000 1.082 284 A CA -1.002 51.061 52.037 0.043 0.000 0.685 284 A CB 1.610 20.532 19.000 -0.130 0.000 1.284 284 A HN 1.495 nan 8.150 nan 0.000 0.408 285 M N -0.021 119.684 119.600 0.175 0.000 2.520 285 M HA 0.648 5.128 4.480 -0.000 0.000 0.280 285 M C -1.315 175.130 176.300 0.242 0.000 1.232 285 M CA -0.483 54.974 55.300 0.262 0.000 0.892 285 M CB 1.360 34.168 32.600 0.347 0.000 1.728 285 M HN 1.011 nan 8.290 nan 0.000 0.475 286 C N 1.689 121.129 119.300 0.234 0.000 2.345 286 C HA 0.837 5.297 4.460 -0.000 0.000 0.323 286 C C 1.478 176.547 174.990 0.132 0.000 1.276 286 C CA 0.429 59.548 59.018 0.168 0.000 1.543 286 C CB 1.024 28.869 27.740 0.175 0.000 2.211 286 C HN 1.083 nan 8.230 nan 0.000 0.493 287 A N 3.492 126.374 122.820 0.103 0.000 1.898 287 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 287 A C 1.932 179.548 177.584 0.054 0.000 1.181 287 A CA 1.661 53.742 52.037 0.075 0.000 0.620 287 A CB -0.389 18.645 19.000 0.056 0.000 0.819 287 A HN 0.921 nan 8.150 nan 0.000 0.442 288 Q N 0.141 119.971 119.800 0.050 0.000 2.083 288 Q HA -0.080 4.260 4.340 -0.000 0.000 0.198 288 Q C 2.423 178.447 176.000 0.039 0.000 0.969 288 Q CA 2.066 57.890 55.803 0.035 0.000 0.838 288 Q CB -0.325 28.431 28.738 0.029 0.000 0.900 288 Q HN 0.802 nan 8.270 nan 0.000 0.436 289 S N -0.781 114.952 115.700 0.056 0.000 2.478 289 S HA 0.073 4.543 4.470 -0.000 0.000 0.222 289 S C 0.408 175.036 174.600 0.046 0.000 1.008 289 S CA 0.283 58.514 58.200 0.051 0.000 0.928 289 S CB 0.149 63.389 63.200 0.067 0.000 0.781 289 S HN 0.238 nan 8.310 nan 0.000 0.518 290 K N 0.966 121.405 120.400 0.065 0.000 3.160 290 K HA -0.104 4.216 4.320 -0.000 0.000 0.280 290 K C -1.116 175.514 176.600 0.049 0.000 1.154 290 K CA 0.791 57.120 56.287 0.070 0.000 0.822 290 K CB -2.221 30.312 32.500 0.055 0.000 1.239 290 K HN 0.459 nan 8.250 nan 0.000 0.489 291 N N 0.635 119.348 118.700 0.022 0.000 2.499 291 N HA 0.201 4.941 4.740 -0.000 0.000 0.281 291 N C -0.783 174.658 175.510 -0.115 0.000 1.098 291 N CA -0.199 52.768 53.050 -0.137 0.000 0.979 291 N CB 0.605 38.895 38.487 -0.327 0.000 1.121 291 N HN 0.162 nan 8.380 nan 0.000 0.466 292 Y N 1.774 121.896 120.300 -0.298 0.000 2.377 292 Y HA 0.394 4.944 4.550 -0.000 0.000 0.339 292 Y C -1.175 174.576 175.900 -0.248 0.000 1.011 292 Y CA -0.665 57.370 58.100 -0.107 0.000 1.093 292 Y CB 0.767 39.232 38.460 0.009 0.000 1.201 292 Y HN 0.423 nan 8.280 nan 0.000 0.455 293 Y N 6.264 126.433 120.300 -0.218 0.000 2.477 293 Y HA 0.574 5.124 4.550 0.000 0.000 0.347 293 Y C -0.994 174.923 175.900 0.028 0.000 0.981 293 Y CA -1.226 56.841 58.100 -0.054 0.000 1.033 293 Y CB 1.717 40.123 38.460 -0.091 0.000 1.245 293 Y HN 0.528 nan 8.280 nan 0.000 0.455 294 F N 0.190 120.231 119.950 0.151 0.000 2.668 294 F HA 0.845 5.372 4.527 -0.000 0.000 0.309 294 F C -1.747 174.082 175.800 0.047 0.000 1.117 294 F CA -1.419 56.638 58.000 0.095 0.000 0.951 294 F CB 1.770 40.801 39.000 0.052 0.000 1.323 294 F HN 0.425 nan 8.300 nan 0.000 0.451 295 K N 2.157 122.557 120.400 0.000 0.000 2.466 295 K HA 0.867 5.187 4.320 -0.000 0.000 0.260 295 K C -2.048 174.530 176.600 -0.036 0.000 1.011 295 K CA -1.027 55.170 56.287 -0.150 0.000 0.871 295 K CB 2.822 35.206 32.500 -0.195 0.000 1.404 295 K HN 0.831 nan 8.250 nan 0.000 0.450 296 L N 0.407 121.579 121.223 -0.085 0.000 2.279 296 L HA 0.374 4.714 4.340 -0.000 0.000 0.262 296 L C 0.829 177.690 176.870 -0.014 0.000 1.019 296 L CA -1.060 53.733 54.840 -0.079 0.000 0.823 296 L CB 0.998 42.981 42.059 -0.126 0.000 1.358 296 L HN 0.722 nan 8.230 nan 0.000 0.432 297 Y N 0.557 120.841 120.300 -0.026 0.000 2.165 297 Y HA -0.254 4.296 4.550 -0.000 0.000 0.286 297 Y C 1.626 177.541 175.900 0.025 0.000 1.155 297 Y CA 1.964 60.087 58.100 0.038 0.000 1.164 297 Y CB 0.215 38.784 38.460 0.181 0.000 0.978 297 Y HN 0.575 nan 8.280 nan 0.000 0.513 298 D N -0.460 120.050 120.400 0.183 0.000 2.328 298 D HA 0.016 4.656 4.640 -0.000 0.000 0.221 298 D C -0.311 175.999 176.300 0.018 0.000 1.072 298 D CA 0.399 54.466 54.000 0.112 0.000 0.850 298 D CB -0.087 40.822 40.800 0.182 0.000 0.922 298 D HN 0.185 nan 8.370 nan 0.000 0.516 299 N N 0.226 118.909 118.700 -0.029 0.000 2.629 299 N HA -0.040 4.700 4.740 -0.000 0.000 0.277 299 N C 0.392 175.846 175.510 -0.094 0.000 1.188 299 N CA -0.129 52.893 53.050 -0.048 0.000 0.835 299 N CB 1.383 39.856 38.487 -0.022 0.000 1.420 299 N HN -0.216 nan 8.380 nan 0.000 0.542 300 S N 1.892 117.532 115.700 -0.101 0.000 2.603 300 S HA 0.078 4.548 4.470 -0.000 0.000 0.220 300 S C 0.841 175.386 174.600 -0.093 0.000 0.967 300 S CA -0.069 58.062 58.200 -0.114 0.000 0.920 300 S CB 0.151 63.285 63.200 -0.110 0.000 0.773 300 S HN 0.508 nan 8.310 nan 0.000 0.529 301 R N 1.147 121.595 120.500 -0.087 0.000 2.389 301 R HA 0.356 4.696 4.340 -0.000 0.000 0.295 301 R C -0.699 175.525 176.300 -0.127 0.000 1.075 301 R CA -0.368 55.682 56.100 -0.083 0.000 1.005 301 R CB 0.255 30.514 30.300 -0.067 0.000 0.987 301 R HN 0.373 nan 8.270 nan 0.000 0.452 302 I N 2.827 123.342 120.570 -0.091 0.000 2.441 302 I HA 0.043 4.213 4.170 -0.000 0.000 0.287 302 I C 0.345 176.354 176.117 -0.180 0.000 1.049 302 I CA 0.314 61.552 61.300 -0.104 0.000 1.381 302 I CB 1.630 39.645 38.000 0.026 0.000 1.409 302 I HN 0.550 nan 8.210 nan 0.000 0.523 303 S N 4.239 119.695 115.700 -0.407 0.000 2.608 303 S HA 0.822 5.292 4.470 -0.000 0.000 0.291 303 S C -0.345 174.130 174.600 -0.207 0.000 1.146 303 S CA -0.643 57.331 58.200 -0.377 0.000 1.043 303 S CB 1.802 64.602 63.200 -0.667 0.000 1.037 303 S HN 0.712 nan 8.310 nan 0.000 0.520 304 A N 1.819 124.556 122.820 -0.138 0.000 2.414 304 A HA 0.796 5.116 4.320 -0.000 0.000 0.306 304 A C -1.211 176.239 177.584 -0.223 0.000 1.054 304 A CA -0.581 51.328 52.037 -0.214 0.000 0.724 304 A CB 1.151 19.994 19.000 -0.262 0.000 1.267 304 A HN 0.584 nan 8.150 nan 0.000 0.418 305 V N 1.230 121.002 119.914 -0.237 0.000 2.680 305 V HA 0.712 4.832 4.120 -0.000 0.000 0.309 305 V C 0.206 176.174 176.094 -0.210 0.000 1.052 305 V CA -0.451 61.665 62.300 -0.307 0.000 0.908 305 V CB 2.064 33.647 31.823 -0.401 0.000 1.001 305 V HN 1.015 nan 8.190 nan 0.000 0.431 306 S N 3.954 119.553 115.700 -0.168 0.000 2.498 306 S HA 0.345 4.815 4.470 -0.000 0.000 0.324 306 S C 0.584 175.164 174.600 -0.034 0.000 1.071 306 S CA -0.535 57.612 58.200 -0.089 0.000 1.113 306 S CB 1.040 64.199 63.200 -0.068 0.000 0.976 306 S HN 0.654 nan 8.310 nan 0.000 0.462 307 L N 5.312 126.531 121.223 -0.006 0.000 1.990 307 L HA 0.006 4.346 4.340 -0.000 0.000 0.213 307 L C 1.936 178.819 176.870 0.023 0.000 1.072 307 L CA 2.091 56.942 54.840 0.019 0.000 0.755 307 L CB -0.534 41.548 42.059 0.039 0.000 0.889 307 L HN 0.752 nan 8.230 nan 0.000 0.432 308 M N -1.138 118.474 119.600 0.020 0.000 2.618 308 M HA 0.134 4.614 4.480 -0.000 0.000 0.240 308 M C 1.924 178.237 176.300 0.021 0.000 1.123 308 M CA 0.879 56.193 55.300 0.023 0.000 1.060 308 M CB -1.354 31.259 32.600 0.021 0.000 1.535 308 M HN 0.403 nan 8.290 nan 0.000 0.507 309 A N -0.179 122.653 122.820 0.020 0.000 2.123 309 A HA 0.029 4.349 4.320 -0.000 0.000 0.214 309 A C 1.140 178.746 177.584 0.037 0.000 1.152 309 A CA 0.703 52.755 52.037 0.025 0.000 0.728 309 A CB 0.040 19.052 19.000 0.021 0.000 0.814 309 A HN 0.268 nan 8.150 nan 0.000 0.464 310 E N 0.171 120.397 120.200 0.042 0.000 2.292 310 E HA 0.142 4.492 4.350 -0.000 0.000 0.258 310 E C -0.573 176.043 176.600 0.027 0.000 1.115 310 E CA -0.784 55.643 56.400 0.045 0.000 0.929 310 E CB 0.217 29.951 29.700 0.057 0.000 1.161 310 E HN 0.253 nan 8.360 nan 0.000 0.453 311 N N 1.365 120.077 118.700 0.019 0.000 2.415 311 N HA 0.023 4.763 4.740 -0.000 0.000 0.250 311 N C 0.637 176.151 175.510 0.008 0.000 1.127 311 N CA 0.123 53.181 53.050 0.013 0.000 0.945 311 N CB -0.035 38.458 38.487 0.009 0.000 1.196 311 N HN 0.369 nan 8.380 nan 0.000 0.499 312 L N 2.248 123.480 121.223 0.014 0.000 2.450 312 L HA -0.081 4.259 4.340 -0.000 0.000 0.224 312 L C 0.454 177.333 176.870 0.015 0.000 1.149 312 L CA 0.791 55.639 54.840 0.014 0.000 0.816 312 L CB -0.289 41.790 42.059 0.034 0.000 0.932 312 L HN 0.504 nan 8.230 nan 0.000 0.449 313 N N -1.026 117.684 118.700 0.016 0.000 2.251 313 N HA 0.048 4.788 4.740 -0.000 0.000 0.217 313 N C 0.089 175.607 175.510 0.014 0.000 1.124 313 N CA -0.173 52.887 53.050 0.016 0.000 0.843 313 N CB 0.437 38.932 38.487 0.015 0.000 1.024 313 N HN 0.063 nan 8.380 nan 0.000 0.501 314 S N 0.581 116.287 115.700 0.009 0.000 2.559 314 S HA -0.114 4.356 4.470 -0.000 0.000 0.282 314 S C 1.406 176.024 174.600 0.031 0.000 1.336 314 S CA -0.169 58.036 58.200 0.008 0.000 1.037 314 S CB 1.134 64.329 63.200 -0.008 0.000 0.853 314 S HN 0.391 nan 8.310 nan 0.000 0.523 315 Q N 0.840 120.655 119.800 0.025 0.000 2.079 315 Q HA -0.110 4.230 4.340 -0.000 0.000 0.200 315 Q C -0.354 175.707 176.000 0.103 0.000 0.974 315 Q CA 1.156 56.981 55.803 0.036 0.000 0.840 315 Q CB 0.241 28.984 28.738 0.008 0.000 0.898 315 Q HN 0.671 nan 8.270 nan 0.000 0.430 316 D N 0.098 120.546 120.400 0.080 0.000 2.269 316 D HA 0.192 4.832 4.640 -0.000 0.000 0.244 316 D C -0.673 175.626 176.300 -0.001 0.000 0.992 316 D CA -0.649 53.413 54.000 0.104 0.000 0.894 316 D CB 1.338 42.154 40.800 0.027 0.000 1.248 316 D HN 0.033 nan 8.370 nan 0.000 0.468 317 L N 1.183 122.352 121.223 -0.090 0.000 2.615 317 L HA -0.003 4.337 4.340 -0.000 0.000 0.284 317 L C 0.212 176.967 176.870 -0.191 0.000 1.237 317 L CA 0.665 55.343 54.840 -0.270 0.000 0.905 317 L CB -0.404 41.481 42.059 -0.289 0.000 1.149 317 L HN 0.258 nan 8.230 nan 0.000 0.499 318 I N 2.991 123.438 120.570 -0.205 0.000 2.336 318 I HA 0.374 4.544 4.170 -0.000 0.000 0.292 318 I C 0.360 176.303 176.117 -0.289 0.000 0.991 318 I CA -0.244 60.916 61.300 -0.233 0.000 1.227 318 I CB 1.372 39.273 38.000 -0.164 0.000 1.366 318 I HN 0.704 nan 8.210 nan 0.000 0.466 319 T N 2.309 116.609 114.554 -0.424 0.000 2.907 319 T HA 0.717 5.067 4.350 -0.000 0.000 0.292 319 T C -0.786 173.558 174.700 -0.594 0.000 1.043 319 T CA -0.705 61.184 62.100 -0.352 0.000 1.003 319 T CB 1.452 70.193 68.868 -0.212 0.000 1.084 319 T HN 0.141 nan 8.240 nan 0.000 0.483 320 F N 0.435 120.364 119.950 -0.035 0.000 2.518 320 F HA 0.605 5.132 4.527 0.000 0.000 0.323 320 F C 0.329 176.166 175.800 0.062 0.000 1.129 320 F CA -1.030 56.993 58.000 0.038 0.000 0.920 320 F CB 1.967 41.024 39.000 0.095 0.000 1.160 320 F HN 0.546 nan 8.300 nan 0.000 0.440 321 E N 2.154 122.482 120.200 0.212 0.000 2.331 321 E HA 0.199 4.549 4.350 -0.000 0.000 0.272 321 E C -1.032 175.786 176.600 0.365 0.000 1.036 321 E CA -0.371 56.130 56.400 0.168 0.000 0.864 321 E CB 0.601 30.355 29.700 0.091 0.000 1.035 321 E HN 0.307 nan 8.360 nan 0.000 0.408 322 W N 2.047 123.406 121.300 0.098 0.000 2.209 322 W HA 0.065 4.725 4.660 -0.000 0.000 0.344 322 W C 0.347 176.977 176.519 0.185 0.000 1.285 322 W CA -0.078 57.372 57.345 0.176 0.000 1.267 322 W CB 0.150 29.690 29.460 0.134 0.000 1.167 322 W HN 0.366 nan 8.180 nan 0.000 0.574 323 D N 2.409 123.059 120.400 0.417 0.000 2.460 323 D HA 0.164 4.804 4.640 -0.000 0.000 0.232 323 D C 0.499 176.928 176.300 0.214 0.000 1.079 323 D CA -0.497 53.659 54.000 0.260 0.000 0.864 323 D CB 0.378 41.288 40.800 0.183 0.000 1.048 323 D HN 0.271 nan 8.370 nan 0.000 0.523 324 R N 2.151 122.785 120.500 0.223 0.000 2.363 324 R HA 0.106 4.446 4.340 -0.000 0.000 0.236 324 R C 0.017 176.400 176.300 0.138 0.000 0.966 324 R CA 0.040 56.262 56.100 0.204 0.000 1.100 324 R CB 0.189 30.640 30.300 0.250 0.000 1.125 324 R HN 0.080 nan 8.270 nan 0.000 0.514 325 K N 0.835 121.300 120.400 0.107 0.000 2.235 325 K HA 0.114 4.434 4.320 -0.000 0.000 0.266 325 K C -0.595 176.035 176.600 0.050 0.000 0.980 325 K CA -0.926 55.405 56.287 0.075 0.000 0.849 325 K CB 1.708 34.248 32.500 0.067 0.000 1.098 325 K HN -0.128 nan 8.250 nan 0.000 0.445 326 Q N 2.157 121.978 119.800 0.035 0.000 2.275 326 Q HA -0.116 4.224 4.340 -0.000 0.000 0.293 326 Q C -0.506 175.498 176.000 0.006 0.000 1.129 326 Q CA 0.697 56.506 55.803 0.010 0.000 0.971 326 Q CB 0.042 28.780 28.738 -0.000 0.000 1.098 326 Q HN 0.280 nan 8.270 nan 0.000 0.386 327 D N 5.388 125.785 120.400 -0.004 0.000 2.470 327 D HA 0.110 4.750 4.640 -0.000 0.000 0.226 327 D C -0.590 175.705 176.300 -0.008 0.000 1.196 327 D CA -0.100 53.899 54.000 -0.003 0.000 0.979 327 D CB -0.148 40.646 40.800 -0.010 0.000 1.059 327 D HN 0.528 nan 8.370 nan 0.000 0.515 328 I N 2.647 123.216 120.570 -0.003 0.000 2.315 328 I HA 0.151 4.321 4.170 -0.000 0.000 0.291 328 I C 0.909 177.024 176.117 -0.002 0.000 1.006 328 I CA -0.749 60.548 61.300 -0.005 0.000 1.265 328 I CB 1.200 39.198 38.000 -0.002 0.000 1.387 328 I HN -0.035 nan 8.210 nan 0.000 0.475 329 K N 6.915 127.312 120.400 -0.005 0.000 2.338 329 K HA 0.136 4.456 4.320 -0.000 0.000 0.290 329 K C -0.204 176.395 176.600 -0.001 0.000 1.069 329 K CA -0.318 55.968 56.287 -0.003 0.000 0.941 329 K CB 0.483 32.981 32.500 -0.005 0.000 1.023 329 K HN 0.545 nan 8.250 nan 0.000 0.477 330 Q N 3.967 123.767 119.800 0.001 0.000 2.296 330 Q HA 0.023 4.363 4.340 -0.000 0.000 0.263 330 Q C 0.561 176.562 176.000 0.001 0.000 1.026 330 Q CA -0.367 55.437 55.803 0.001 0.000 0.912 330 Q CB 0.832 29.572 28.738 0.003 0.000 1.198 330 Q HN 0.489 nan 8.270 nan 0.000 0.407 331 L N 2.635 123.858 121.223 -0.000 0.000 2.446 331 L HA 0.007 4.347 4.340 -0.000 0.000 0.219 331 L C 0.248 177.118 176.870 0.000 0.000 1.116 331 L CA 1.063 55.902 54.840 -0.000 0.000 0.844 331 L CB -0.431 41.627 42.059 -0.001 0.000 0.970 331 L HN 0.675 nan 8.230 nan 0.000 0.457 332 N N -2.526 116.175 118.700 0.001 0.000 3.157 332 N HA 0.170 4.910 4.740 -0.000 0.000 0.291 332 N C -0.590 174.922 175.510 0.002 0.000 1.515 332 N CA -0.837 52.214 53.050 0.001 0.000 0.807 332 N CB 0.380 38.867 38.487 0.001 0.000 1.672 332 N HN -0.139 nan 8.380 nan 0.000 0.592 333 Q N -0.300 119.501 119.800 0.003 0.000 2.315 333 Q HA 0.416 4.756 4.340 -0.000 0.000 0.289 333 Q C -0.862 175.140 176.000 0.003 0.000 1.044 333 Q CA 0.148 55.953 55.803 0.003 0.000 0.920 333 Q CB 0.356 29.096 28.738 0.004 0.000 1.214 333 Q HN 0.464 nan 8.270 nan 0.000 0.392 334 V N 0.000 119.916 119.914 0.004 0.000 2.409 334 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 334 V CA 0.000 62.303 62.300 0.004 0.000 1.235 334 V CB 0.000 31.825 31.823 0.004 0.000 1.184 334 V HN 0.000 nan 8.190 nan 0.000 0.556