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 1ee2_1_B DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEQKKP FSIEEVEVAP PKAHEVRIKM VAAGICRSDD DATA SEQUENCE HVVSGTLVAP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLFIPQCGKC DATA SEQUENCE SVCKHPEGNL CLKNLSMPRG TMQDGTSRFT CRGKPIHHFL GTSTFSQYTV DATA SEQUENCE VDEISVAKID AASPLEKVCL VGCGFSTGYG SAVKVAKVTQ GSTCAVFGLG DATA SEQUENCE GVGLSVIMGC KAAGAARIIG VDINKDKFAK AKEVGATECV NPQDYKKPIQ DATA SEQUENCE EVLTEMSNGG VDFSFEVIGR LDTMVAALSC CQEAYGVSVI VGVPPDSQNL DATA SEQUENCE SMNPMLLLSG RTWKGAIFGG FKSKDSVPKL VADFMAKKFA LDPLITHVLP DATA SEQUENCE FEKINEGFDL LRSGKSIRTI LTF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.583 174.600 -0.028 0.000 1.055 1 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 1 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 2 T N 0.851 115.383 114.554 -0.037 0.000 3.040 2 T HA 0.676 4.996 4.350 -0.051 0.000 0.250 2 T C 0.695 175.359 174.700 -0.061 0.000 1.058 2 T CA 0.625 62.686 62.100 -0.066 0.000 0.988 2 T CB 0.268 69.064 68.868 -0.120 0.000 0.993 2 T HN 0.760 nan 8.240 nan 0.000 0.519 3 A N 0.994 123.791 122.820 -0.040 0.000 2.546 3 A HA 0.523 4.812 4.320 -0.051 0.000 0.243 3 A C 1.750 179.313 177.584 -0.036 0.000 1.063 3 A CA 0.342 52.358 52.037 -0.035 0.000 0.757 3 A CB -1.056 17.930 19.000 -0.023 0.000 0.991 3 A HN 1.414 nan 8.150 nan 0.000 0.503 4 G N 1.434 110.212 108.800 -0.038 0.000 2.179 4 G HA2 -0.234 3.695 3.960 -0.051 0.000 0.260 4 G HA3 -0.234 3.695 3.960 -0.051 0.000 0.260 4 G C 0.162 175.040 174.900 -0.037 0.000 0.977 4 G CA 1.023 46.102 45.100 -0.035 0.000 0.641 4 G HN 0.892 nan 8.290 nan 0.000 0.533 5 K N -0.232 120.141 120.400 -0.045 0.000 2.281 5 K HA 0.730 5.019 4.320 -0.051 0.000 0.242 5 K C 0.391 176.957 176.600 -0.057 0.000 0.971 5 K CA -0.796 55.464 56.287 -0.046 0.000 0.834 5 K CB 2.319 34.792 32.500 -0.046 0.000 1.181 5 K HN 0.121 nan 8.250 nan 0.000 0.435 6 V N 2.619 122.506 119.914 -0.046 0.000 2.740 6 V HA 0.106 4.195 4.120 -0.051 0.000 0.303 6 V C 0.306 176.358 176.094 -0.070 0.000 1.054 6 V CA 0.034 62.306 62.300 -0.047 0.000 1.106 6 V CB 0.181 31.991 31.823 -0.021 0.000 0.957 6 V HN 0.536 nan 8.190 nan 0.000 0.486 7 I N 4.687 125.200 120.570 -0.095 0.000 2.377 7 I HA 0.384 4.524 4.170 -0.051 0.000 0.293 7 I C -0.163 175.917 176.117 -0.062 0.000 0.987 7 I CA -0.847 60.364 61.300 -0.148 0.000 1.185 7 I CB 1.789 39.582 38.000 -0.345 0.000 1.341 7 I HN 0.680 nan 8.210 nan 0.000 0.455 8 K N 6.445 126.826 120.400 -0.032 0.000 2.240 8 K HA 0.645 4.935 4.320 -0.051 0.000 0.271 8 K C -0.657 175.976 176.600 0.055 0.000 1.018 8 K CA -0.480 55.824 56.287 0.028 0.000 0.874 8 K CB 1.341 33.862 32.500 0.035 0.000 1.098 8 K HN 0.721 nan 8.250 nan 0.000 0.458 9 C N -0.064 119.304 119.300 0.113 0.000 3.311 9 C HA 0.675 5.104 4.460 -0.051 0.000 0.366 9 C C -1.433 173.667 174.990 0.183 0.000 1.694 9 C CA -1.118 58.003 59.018 0.172 0.000 1.244 9 C CB 1.132 29.039 27.740 0.279 0.000 2.038 9 C HN 0.739 nan 8.230 nan 0.000 0.436 10 K N 1.035 121.570 120.400 0.225 0.000 2.123 10 K HA 0.860 5.149 4.320 -0.051 0.000 0.259 10 K C -0.195 176.600 176.600 0.324 0.000 0.960 10 K CA 0.176 56.615 56.287 0.254 0.000 0.872 10 K CB 1.689 34.367 32.500 0.297 0.000 1.079 10 K HN 1.250 nan 8.250 nan 0.000 0.440 11 A N 0.522 123.514 122.820 0.287 0.000 2.594 11 A HA 0.752 5.042 4.320 -0.051 0.000 0.291 11 A C -1.472 176.265 177.584 0.255 0.000 1.105 11 A CA -0.723 51.501 52.037 0.311 0.000 0.694 11 A CB 1.625 20.652 19.000 0.045 0.000 1.291 11 A HN 0.584 nan 8.150 nan 0.000 0.410 12 A N 0.775 123.761 122.820 0.277 0.000 2.280 12 A HA 0.597 4.886 4.320 -0.051 0.000 0.320 12 A C -0.514 177.103 177.584 0.055 0.000 1.366 12 A CA -0.311 51.763 52.037 0.061 0.000 0.938 12 A CB -0.203 18.693 19.000 -0.174 0.000 1.157 12 A HN 1.147 nan 8.150 nan 0.000 0.536 13 V N 3.389 123.286 119.914 -0.027 0.000 2.472 13 V HA 0.356 4.446 4.120 -0.051 0.000 0.290 13 V C -0.246 175.702 176.094 -0.243 0.000 1.037 13 V CA -0.536 61.606 62.300 -0.262 0.000 0.908 13 V CB 1.481 32.935 31.823 -0.614 0.000 0.985 13 V HN 0.775 nan 8.190 nan 0.000 0.454 14 L N 4.280 125.344 121.223 -0.266 0.000 2.277 14 L HA 0.445 4.754 4.340 -0.051 0.000 0.284 14 L C -0.148 176.547 176.870 -0.293 0.000 1.028 14 L CA 0.306 54.989 54.840 -0.262 0.000 0.835 14 L CB 0.862 42.768 42.059 -0.254 0.000 1.215 14 L HN 0.742 nan 8.230 nan 0.000 0.425 15 W N 2.603 123.861 121.300 -0.071 0.000 2.942 15 W HA 0.302 4.936 4.660 -0.043 0.000 0.263 15 W C 0.611 177.099 176.519 -0.052 0.000 1.296 15 W CA -0.250 57.072 57.345 -0.038 0.000 1.504 15 W CB 0.514 29.955 29.460 -0.031 0.000 1.096 15 W HN 0.473 nan 8.180 nan 0.000 0.639 16 E N -0.045 120.214 120.200 0.097 0.000 2.363 16 E HA 0.109 4.428 4.350 -0.051 0.000 0.281 16 E C -0.741 175.823 176.600 -0.060 0.000 0.953 16 E CA -0.582 55.835 56.400 0.029 0.000 0.778 16 E CB 1.175 30.901 29.700 0.043 0.000 1.220 16 E HN -0.151 nan 8.360 nan 0.000 0.431 17 Q N 2.096 121.862 119.800 -0.056 0.000 2.428 17 Q HA 0.042 4.352 4.340 -0.051 0.000 0.276 17 Q C -0.392 175.553 176.000 -0.091 0.000 1.059 17 Q CA 0.732 56.485 55.803 -0.084 0.000 0.923 17 Q CB 0.416 29.124 28.738 -0.050 0.000 1.283 17 Q HN 0.499 nan 8.270 nan 0.000 0.447 18 K N -0.168 120.164 120.400 -0.113 0.000 3.088 18 K HA -0.191 4.099 4.320 -0.051 0.000 0.273 18 K C -0.718 175.813 176.600 -0.115 0.000 1.111 18 K CA 0.880 57.107 56.287 -0.100 0.000 0.803 18 K CB -0.635 31.832 32.500 -0.055 0.000 1.226 18 K HN 0.369 nan 8.250 nan 0.000 0.485 19 K N -0.285 120.015 120.400 -0.166 0.000 2.350 19 K HA 0.480 4.770 4.320 -0.051 0.000 0.241 19 K C -2.640 173.804 176.600 -0.260 0.000 0.994 19 K CA -2.217 53.978 56.287 -0.152 0.000 0.839 19 K CB 1.213 33.656 32.500 -0.095 0.000 1.244 19 K HN -0.258 nan 8.250 nan 0.000 0.443 20 P HA 0.160 nan 4.420 nan 0.000 0.272 20 P C -0.459 176.677 177.300 -0.274 0.000 1.223 20 P CA -0.144 62.823 63.100 -0.221 0.000 0.784 20 P CB 0.222 31.870 31.700 -0.086 0.000 0.923 21 F N -0.093 119.738 119.950 -0.198 0.000 2.459 21 F HA 0.142 4.637 4.527 -0.053 0.000 0.346 21 F C 1.189 176.925 175.800 -0.106 0.000 1.128 21 F CA 0.738 58.623 58.000 -0.193 0.000 1.268 21 F CB 0.235 39.055 39.000 -0.300 0.000 1.161 21 F HN 0.109 nan 8.300 nan 0.000 0.583 22 S N 3.908 119.699 115.700 0.152 0.000 2.438 22 S HA 0.420 4.860 4.470 -0.051 0.000 0.316 22 S C -0.297 174.361 174.600 0.096 0.000 1.084 22 S CA -0.623 57.668 58.200 0.152 0.000 1.107 22 S CB 0.524 63.926 63.200 0.337 0.000 0.981 22 S HN 0.237 nan 8.310 nan 0.000 0.466 23 I N 4.592 125.175 120.570 0.021 0.000 2.421 23 I HA 0.217 4.357 4.170 -0.051 0.000 0.291 23 I C 0.656 176.817 176.117 0.073 0.000 1.089 23 I CA 0.404 61.697 61.300 -0.012 0.000 1.354 23 I CB -0.401 37.532 38.000 -0.112 0.000 1.413 23 I HN 0.600 nan 8.210 nan 0.000 0.513 24 E N 4.803 125.073 120.200 0.117 0.000 2.392 24 E HA 0.317 4.637 4.350 -0.051 0.000 0.269 24 E C -0.724 175.959 176.600 0.138 0.000 0.924 24 E CA -0.886 55.599 56.400 0.143 0.000 0.784 24 E CB 2.331 32.155 29.700 0.208 0.000 1.292 24 E HN 0.449 nan 8.360 nan 0.000 0.447 25 E N 1.401 121.678 120.200 0.129 0.000 2.316 25 E HA 0.291 4.610 4.350 -0.051 0.000 0.275 25 E C -0.636 176.041 176.600 0.128 0.000 1.029 25 E CA -0.488 55.985 56.400 0.123 0.000 0.871 25 E CB 0.932 30.693 29.700 0.101 0.000 1.022 25 E HN 0.324 nan 8.360 nan 0.000 0.418 26 V N 0.906 120.896 119.914 0.128 0.000 3.001 26 V HA 0.583 4.672 4.120 -0.051 0.000 0.314 26 V C -0.944 175.234 176.094 0.140 0.000 1.099 26 V CA -0.998 61.382 62.300 0.133 0.000 0.989 26 V CB 1.882 33.774 31.823 0.115 0.000 1.040 26 V HN 0.698 nan 8.190 nan 0.000 0.434 27 E N 1.517 121.805 120.200 0.146 0.000 2.151 27 E HA 0.659 4.979 4.350 -0.051 0.000 0.275 27 E C -1.201 175.486 176.600 0.145 0.000 0.936 27 E CA -0.702 55.765 56.400 0.112 0.000 0.777 27 E CB 2.205 31.953 29.700 0.081 0.000 1.108 27 E HN 0.617 nan 8.360 nan 0.000 0.401 28 V N 2.674 122.648 119.914 0.100 0.000 2.334 28 V HA 0.477 4.567 4.120 -0.051 0.000 0.281 28 V C 0.304 176.379 176.094 -0.032 0.000 1.016 28 V CA -0.854 61.479 62.300 0.056 0.000 0.832 28 V CB 1.097 32.989 31.823 0.115 0.000 0.999 28 V HN 0.845 nan 8.190 nan 0.000 0.439 29 A N 8.449 131.227 122.820 -0.069 0.000 2.406 29 A HA 0.628 4.917 4.320 -0.051 0.000 0.243 29 A C -2.060 175.483 177.584 -0.067 0.000 1.082 29 A CA -0.985 51.016 52.037 -0.059 0.000 0.786 29 A CB -0.147 18.816 19.000 -0.060 0.000 1.029 29 A HN 0.645 nan 8.150 nan 0.000 0.495 30 P HA 0.225 nan 4.420 nan 0.000 0.272 30 P C -2.710 174.560 177.300 -0.050 0.000 1.230 30 P CA -1.283 61.786 63.100 -0.052 0.000 0.788 30 P CB -0.340 31.332 31.700 -0.046 0.000 0.949 31 P HA 0.150 nan 4.420 nan 0.000 0.271 31 P C -0.085 177.188 177.300 -0.045 0.000 1.220 31 P CA 0.246 63.320 63.100 -0.042 0.000 0.768 31 P CB 0.824 32.504 31.700 -0.032 0.000 0.848 32 K N 1.608 121.982 120.400 -0.043 0.000 2.488 32 K HA 0.522 4.812 4.320 -0.051 0.000 0.255 32 K C 0.531 177.101 176.600 -0.050 0.000 1.036 32 K CA -0.797 55.465 56.287 -0.041 0.000 0.990 32 K CB 0.246 32.727 32.500 -0.032 0.000 1.304 32 K HN 0.473 nan 8.250 nan 0.000 0.505 33 A N 0.827 123.614 122.820 -0.054 0.000 2.540 33 A HA 0.006 4.296 4.320 -0.051 0.000 0.239 33 A C -0.505 177.056 177.584 -0.038 0.000 1.061 33 A CA 0.412 52.379 52.037 -0.116 0.000 0.758 33 A CB -0.844 18.115 19.000 -0.068 0.000 0.991 33 A HN 0.900 nan 8.150 nan 0.000 0.502 34 H N -0.559 118.498 119.070 -0.022 0.000 2.791 34 H HA -0.154 4.372 4.556 -0.050 0.000 0.302 34 H C -0.155 175.157 175.328 -0.027 0.000 1.198 34 H CA 1.488 57.522 56.048 -0.022 0.000 1.145 34 H CB -1.481 28.268 29.762 -0.023 0.000 1.385 34 H HN 0.847 nan 8.280 nan 0.000 0.409 35 E N -0.218 119.998 120.200 0.026 0.000 2.312 35 E HA 0.661 4.981 4.350 -0.051 0.000 0.267 35 E C -0.633 175.965 176.600 -0.004 0.000 0.894 35 E CA -1.112 55.292 56.400 0.007 0.000 0.773 35 E CB 3.111 32.802 29.700 -0.015 0.000 1.241 35 E HN -0.002 nan 8.360 nan 0.000 0.432 36 V N 1.897 121.812 119.914 0.001 0.000 2.577 36 V HA 0.396 4.485 4.120 -0.051 0.000 0.303 36 V C -0.512 175.588 176.094 0.010 0.000 1.042 36 V CA -0.785 61.517 62.300 0.003 0.000 0.872 36 V CB 1.755 33.581 31.823 0.006 0.000 0.998 36 V HN 0.546 nan 8.190 nan 0.000 0.423 37 R N 4.606 125.117 120.500 0.019 0.000 2.294 37 R HA 0.750 5.059 4.340 -0.051 0.000 0.319 37 R C -1.296 175.049 176.300 0.075 0.000 0.984 37 R CA -0.390 55.740 56.100 0.050 0.000 0.861 37 R CB 0.924 31.249 30.300 0.043 0.000 1.104 37 R HN 0.724 nan 8.270 nan 0.000 0.451 38 I N 3.762 124.373 120.570 0.069 0.000 2.465 38 I HA 0.270 4.409 4.170 -0.051 0.000 0.291 38 I C -0.298 175.739 176.117 -0.133 0.000 1.014 38 I CA -0.887 60.407 61.300 -0.010 0.000 1.093 38 I CB 2.065 40.030 38.000 -0.058 0.000 1.267 38 I HN 0.481 nan 8.210 nan 0.000 0.431 39 K N 6.224 126.460 120.400 -0.273 0.000 2.310 39 K HA 0.318 4.608 4.320 -0.051 0.000 0.290 39 K C -0.435 175.817 176.600 -0.580 0.000 1.077 39 K CA -0.623 55.217 56.287 -0.745 0.000 0.922 39 K CB 0.670 32.871 32.500 -0.499 0.000 1.057 39 K HN 0.439 nan 8.250 nan 0.000 0.479 40 M N 4.283 123.414 119.600 -0.781 0.000 2.238 40 M HA 0.031 4.481 4.480 -0.051 0.000 0.347 40 M C 0.213 176.144 176.300 -0.614 0.000 1.173 40 M CA 0.200 55.010 55.300 -0.817 0.000 1.147 40 M CB 1.542 33.200 32.600 -1.571 0.000 1.547 40 M HN 0.554 nan 8.290 nan 0.000 0.455 41 V N 1.968 121.729 119.914 -0.254 0.000 3.090 41 V HA 0.551 4.641 4.120 -0.051 0.000 0.237 41 V C 0.075 176.326 176.094 0.261 0.000 1.209 41 V CA 0.724 63.037 62.300 0.021 0.000 1.209 41 V CB 0.497 32.312 31.823 -0.014 0.000 0.971 41 V HN 0.889 nan 8.190 nan 0.000 0.477 42 A N -0.260 122.697 122.820 0.228 0.000 2.547 42 A HA 0.910 5.200 4.320 -0.051 0.000 0.297 42 A C -1.023 176.731 177.584 0.283 0.000 1.056 42 A CA 0.136 52.331 52.037 0.264 0.000 0.688 42 A CB 1.735 20.802 19.000 0.111 0.000 1.282 42 A HN 0.660 nan 8.150 nan 0.000 0.400 43 A N 0.797 123.802 122.820 0.307 0.000 2.422 43 A HA 0.848 5.137 4.320 -0.051 0.000 0.302 43 A C 0.137 177.834 177.584 0.188 0.000 1.041 43 A CA 0.007 52.217 52.037 0.288 0.000 0.708 43 A CB 1.405 20.719 19.000 0.522 0.000 1.257 43 A HN 2.074 nan 8.150 nan 0.000 0.414 44 G N 0.376 109.246 108.800 0.118 0.000 2.425 44 G HA2 0.552 4.482 3.960 -0.051 0.000 0.302 44 G HA3 0.552 4.482 3.960 -0.051 0.000 0.302 44 G C -0.507 174.438 174.900 0.075 0.000 1.159 44 G CA -0.567 44.567 45.100 0.056 0.000 0.865 44 G HN 0.676 nan 8.290 nan 0.000 0.515 45 I N 1.168 121.718 120.570 -0.034 0.000 2.291 45 I HA 0.188 4.328 4.170 -0.051 0.000 0.290 45 I C 0.323 176.358 176.117 -0.138 0.000 1.050 45 I CA -0.424 60.786 61.300 -0.151 0.000 1.245 45 I CB 0.973 38.664 38.000 -0.515 0.000 1.405 45 I HN 0.364 nan 8.210 nan 0.000 0.478 46 C N 6.299 125.576 119.300 -0.038 0.000 2.370 46 C HA 0.357 4.786 4.460 -0.051 0.000 0.354 46 C C 2.001 177.002 174.990 0.019 0.000 1.218 46 C CA -0.592 58.429 59.018 0.006 0.000 2.154 46 C CB 1.242 29.010 27.740 0.048 0.000 2.391 46 C HN 0.952 nan 8.230 nan 0.000 0.540 47 R N 2.244 122.722 120.500 -0.038 0.000 2.152 47 R HA -0.049 4.260 4.340 -0.051 0.000 0.232 47 R C 2.051 178.168 176.300 -0.305 0.000 1.117 47 R CA 2.352 58.358 56.100 -0.158 0.000 0.981 47 R CB -0.568 29.627 30.300 -0.175 0.000 0.870 47 R HN 0.818 nan 8.270 nan 0.000 0.451 48 S N 0.683 116.310 115.700 -0.121 0.000 2.423 48 S HA -0.078 4.362 4.470 -0.051 0.000 0.231 48 S C 1.064 175.766 174.600 0.169 0.000 1.014 48 S CA 1.207 59.390 58.200 -0.029 0.000 0.965 48 S CB -0.197 63.030 63.200 0.044 0.000 0.785 48 S HN 0.439 nan 8.310 nan 0.000 0.495 49 D N 1.253 121.844 120.400 0.319 0.000 2.144 49 D HA -0.115 4.494 4.640 -0.051 0.000 0.200 49 D C 1.592 178.149 176.300 0.427 0.000 0.978 49 D CA 1.088 55.325 54.000 0.396 0.000 0.833 49 D CB -0.335 40.880 40.800 0.691 0.000 0.961 49 D HN 0.387 nan 8.370 nan 0.000 0.470 50 D N -0.147 120.531 120.400 0.463 0.000 2.178 50 D HA -0.166 4.444 4.640 -0.051 0.000 0.202 50 D C 1.837 178.278 176.300 0.235 0.000 0.974 50 D CA 0.936 55.181 54.000 0.409 0.000 0.841 50 D CB 0.092 41.097 40.800 0.342 0.000 0.953 50 D HN 0.101 nan 8.370 nan 0.000 0.478 51 H N -0.538 118.627 119.070 0.158 0.000 2.422 51 H HA -0.055 4.469 4.556 -0.053 0.000 0.298 51 H C 2.236 177.590 175.328 0.042 0.000 1.098 51 H CA 0.976 57.078 56.048 0.091 0.000 1.315 51 H CB -0.466 29.351 29.762 0.092 0.000 1.382 51 H HN 0.135 nan 8.280 nan 0.000 0.523 52 V N 0.091 120.085 119.914 0.132 0.000 2.358 52 V HA -0.182 3.908 4.120 -0.051 0.000 0.246 52 V C 2.645 178.707 176.094 -0.054 0.000 1.047 52 V CA 1.278 63.571 62.300 -0.012 0.000 1.035 52 V CB -0.607 31.096 31.823 -0.200 0.000 0.658 52 V HN 0.202 nan 8.190 nan 0.000 0.452 53 V N 0.953 120.827 119.914 -0.067 0.000 2.307 53 V HA -0.186 3.904 4.120 -0.051 0.000 0.245 53 V C 2.629 178.679 176.094 -0.073 0.000 1.045 53 V CA 2.196 64.398 62.300 -0.163 0.000 1.024 53 V CB -0.810 30.854 31.823 -0.264 0.000 0.651 53 V HN 0.741 nan 8.190 nan 0.000 0.449 54 S N 0.035 115.743 115.700 0.013 0.000 2.481 54 S HA 0.156 4.595 4.470 -0.051 0.000 0.231 54 S C 1.715 176.323 174.600 0.014 0.000 0.996 54 S CA 1.045 59.261 58.200 0.027 0.000 0.942 54 S CB 0.311 63.564 63.200 0.088 0.000 0.768 54 S HN 1.264 nan 8.310 nan 0.000 0.520 55 G N -0.047 108.760 108.800 0.012 0.000 2.175 55 G HA2 -0.273 3.656 3.960 -0.051 0.000 0.244 55 G HA3 -0.273 3.656 3.960 -0.051 0.000 0.244 55 G C 0.772 175.666 174.900 -0.010 0.000 0.982 55 G CA 0.490 45.589 45.100 -0.002 0.000 0.641 55 G HN 0.478 nan 8.290 nan 0.000 0.527 56 T N 0.298 114.843 114.554 -0.014 0.000 2.788 56 T HA 0.135 4.455 4.350 -0.051 0.000 0.268 56 T C 1.151 175.800 174.700 -0.085 0.000 1.044 56 T CA 1.192 63.225 62.100 -0.111 0.000 1.139 56 T CB -0.003 68.676 68.868 -0.315 0.000 0.867 56 T HN 0.363 nan 8.240 nan 0.000 0.454 57 L N 1.269 122.495 121.223 0.005 0.000 2.329 57 L HA 0.504 4.813 4.340 -0.051 0.000 0.279 57 L C -0.875 176.019 176.870 0.040 0.000 1.014 57 L CA -0.898 53.971 54.840 0.048 0.000 0.814 57 L CB 2.230 44.376 42.059 0.144 0.000 1.257 57 L HN -0.141 nan 8.230 nan 0.000 0.424 58 V N 2.837 122.770 119.914 0.031 0.000 2.328 58 V HA 0.661 4.751 4.120 -0.051 0.000 0.278 58 V C 0.138 176.249 176.094 0.029 0.000 1.021 58 V CA -0.359 61.950 62.300 0.016 0.000 0.838 58 V CB 1.196 33.020 31.823 0.001 0.000 0.999 58 V HN 0.829 nan 8.190 nan 0.000 0.447 59 A N 6.900 129.731 122.820 0.019 0.000 2.386 59 A HA 0.930 5.220 4.320 -0.051 0.000 0.311 59 A C -2.876 174.672 177.584 -0.061 0.000 1.068 59 A CA -1.928 50.125 52.037 0.027 0.000 0.743 59 A CB 1.468 20.529 19.000 0.103 0.000 1.258 59 A HN 0.635 nan 8.150 nan 0.000 0.429 60 P HA 0.268 nan 4.420 nan 0.000 0.262 60 P C -0.890 176.239 177.300 -0.285 0.000 1.182 60 P CA 0.474 63.361 63.100 -0.355 0.000 0.761 60 P CB 0.274 31.504 31.700 -0.783 0.000 0.795 61 L N 5.179 126.361 121.223 -0.069 0.000 2.330 61 L HA 0.577 4.886 4.340 -0.051 0.000 0.271 61 L C -1.913 175.105 176.870 0.246 0.000 1.013 61 L CA -2.392 52.495 54.840 0.077 0.000 0.816 61 L CB 1.644 43.728 42.059 0.042 0.000 1.287 61 L HN 0.254 nan 8.230 nan 0.000 0.435 62 P HA 0.227 nan 4.420 nan 0.000 0.274 62 P C -1.072 176.229 177.300 0.003 0.000 1.237 62 P CA -0.204 62.886 63.100 -0.017 0.000 0.793 62 P CB 2.242 33.758 31.700 -0.306 0.000 0.977 63 V N 2.289 122.123 119.914 -0.133 0.000 3.087 63 V HA 0.447 4.537 4.120 -0.051 0.000 0.306 63 V C -0.968 175.038 176.094 -0.146 0.000 1.187 63 V CA -1.070 61.196 62.300 -0.055 0.000 0.999 63 V CB 2.262 34.083 31.823 -0.002 0.000 1.049 63 V HN 0.351 nan 8.190 nan 0.000 0.431 64 I N 5.341 125.819 120.570 -0.153 0.000 2.330 64 I HA 0.632 4.772 4.170 -0.051 0.000 0.286 64 I C 0.693 176.788 176.117 -0.035 0.000 1.025 64 I CA -0.046 61.146 61.300 -0.181 0.000 1.197 64 I CB 1.357 39.048 38.000 -0.516 0.000 1.358 64 I HN 0.825 nan 8.210 nan 0.000 0.467 65 A N 4.822 127.642 122.820 0.000 0.000 2.529 65 A HA 0.905 5.195 4.320 -0.051 0.000 0.269 65 A C 0.500 177.854 177.584 -0.383 0.000 1.509 65 A CA 0.061 51.994 52.037 -0.173 0.000 0.857 65 A CB 0.089 18.927 19.000 -0.270 0.000 1.531 65 A HN 0.987 nan 8.150 nan 0.000 0.541 66 G N -1.764 106.624 108.800 -0.686 0.000 3.209 66 G HA2 0.301 4.231 3.960 -0.051 0.000 0.686 66 G HA3 0.301 4.231 3.960 -0.051 0.000 0.686 66 G C -0.347 174.448 174.900 -0.175 0.000 1.065 66 G CA 0.352 44.678 45.100 -1.290 0.000 0.812 66 G HN 2.272 nan 8.290 nan 0.000 0.573 67 H N 0.021 118.962 119.070 -0.216 0.000 3.770 67 H HA 0.266 4.791 4.556 -0.051 0.000 0.264 67 H C 0.090 175.441 175.328 0.039 0.000 1.164 67 H CA 0.469 56.489 56.048 -0.047 0.000 1.158 67 H CB 0.554 30.253 29.762 -0.106 0.000 1.653 67 H HN 0.636 nan 8.280 nan 0.000 0.795 68 E N 1.641 121.609 120.200 -0.386 0.000 2.101 68 E HA 0.642 4.962 4.350 -0.051 0.000 0.260 68 E C -1.075 175.505 176.600 -0.034 0.000 0.897 68 E CA -0.527 55.777 56.400 -0.160 0.000 0.744 68 E CB 0.870 30.422 29.700 -0.247 0.000 1.140 68 E HN 0.504 nan 8.360 nan 0.000 0.419 69 A N 2.764 125.597 122.820 0.021 0.000 2.540 69 A HA 0.876 5.166 4.320 -0.051 0.000 0.291 69 A C -1.685 175.909 177.584 0.017 0.000 1.083 69 A CA -0.203 51.855 52.037 0.034 0.000 0.650 69 A CB 1.335 20.348 19.000 0.022 0.000 1.292 69 A HN 0.650 nan 8.150 nan 0.000 0.435 70 A N -1.023 121.798 122.820 0.002 0.000 2.572 70 A HA 0.983 5.273 4.320 -0.051 0.000 0.295 70 A C -0.082 177.464 177.584 -0.062 0.000 1.072 70 A CA 0.131 52.155 52.037 -0.021 0.000 0.691 70 A CB 1.398 20.393 19.000 -0.009 0.000 1.291 70 A HN 2.603 nan 8.150 nan 0.000 0.404 71 G N -0.477 108.278 108.800 -0.074 0.000 2.634 71 G HA2 0.603 4.533 3.960 -0.051 0.000 0.309 71 G HA3 0.603 4.533 3.960 -0.051 0.000 0.309 71 G C -1.717 173.132 174.900 -0.084 0.000 1.299 71 G CA -0.505 44.523 45.100 -0.120 0.000 0.798 71 G HN 0.784 nan 8.290 nan 0.000 0.490 72 I N 0.522 121.031 120.570 -0.100 0.000 2.498 72 I HA 0.336 4.476 4.170 -0.051 0.000 0.290 72 I C -0.068 176.024 176.117 -0.042 0.000 1.032 72 I CA -1.039 60.227 61.300 -0.056 0.000 1.073 72 I CB 2.371 40.344 38.000 -0.045 0.000 1.251 72 I HN 0.162 nan 8.210 nan 0.000 0.426 73 V N 6.030 125.934 119.914 -0.017 0.000 2.493 73 V HA -0.039 4.051 4.120 -0.051 0.000 0.292 73 V C 1.300 177.410 176.094 0.027 0.000 1.016 73 V CA 0.387 62.688 62.300 0.003 0.000 1.097 73 V CB 0.696 32.520 31.823 0.003 0.000 0.947 73 V HN 0.856 nan 8.190 nan 0.000 0.479 74 E N 3.596 123.834 120.200 0.063 0.000 2.102 74 E HA -0.001 4.319 4.350 -0.051 0.000 0.190 74 E C 0.704 177.333 176.600 0.049 0.000 0.971 74 E CA 1.105 57.564 56.400 0.097 0.000 0.821 74 E CB 0.719 30.556 29.700 0.227 0.000 0.777 74 E HN 0.832 nan 8.360 nan 0.000 0.460 75 S N -0.125 115.595 115.700 0.033 0.000 2.588 75 S HA 0.582 5.022 4.470 -0.051 0.000 0.269 75 S C -0.349 174.251 174.600 -0.000 0.000 1.157 75 S CA -0.949 57.256 58.200 0.007 0.000 0.824 75 S CB 1.207 64.403 63.200 -0.006 0.000 1.126 75 S HN 0.260 nan 8.310 nan 0.000 0.464 76 I N -0.836 119.726 120.570 -0.013 0.000 2.646 76 I HA 0.923 5.063 4.170 -0.051 0.000 0.299 76 I C 0.383 176.477 176.117 -0.038 0.000 1.036 76 I CA -1.080 60.207 61.300 -0.021 0.000 1.074 76 I CB 1.573 39.561 38.000 -0.020 0.000 1.258 76 I HN 0.855 nan 8.210 nan 0.000 0.430 77 G N 3.034 111.803 108.800 -0.052 0.000 2.557 77 G HA2 0.321 4.251 3.960 -0.051 0.000 0.292 77 G HA3 0.321 4.251 3.960 -0.051 0.000 0.292 77 G C -0.517 174.312 174.900 -0.118 0.000 1.237 77 G CA -0.694 44.361 45.100 -0.076 0.000 0.978 77 G HN 0.803 nan 8.290 nan 0.000 0.498 78 E N -0.691 119.424 120.200 -0.141 0.000 2.414 78 E HA 0.336 4.655 4.350 -0.051 0.000 0.263 78 E C 1.169 177.562 176.600 -0.344 0.000 1.000 78 E CA 1.032 57.325 56.400 -0.179 0.000 0.914 78 E CB 0.651 30.264 29.700 -0.144 0.000 0.948 78 E HN 0.916 nan 8.360 nan 0.000 0.444 79 G N 1.810 110.445 108.800 -0.275 0.000 2.199 79 G HA2 -0.297 3.633 3.960 -0.051 0.000 0.254 79 G HA3 -0.297 3.633 3.960 -0.051 0.000 0.254 79 G C 0.406 175.187 174.900 -0.197 0.000 0.982 79 G CA 0.105 45.000 45.100 -0.341 0.000 0.632 79 G HN 0.445 nan 8.290 nan 0.000 0.529 80 V N 1.945 121.768 119.914 -0.152 0.000 2.585 80 V HA 0.435 4.525 4.120 -0.051 0.000 0.296 80 V C 1.594 177.693 176.094 0.009 0.000 1.035 80 V CA 1.603 63.895 62.300 -0.014 0.000 1.084 80 V CB 1.253 33.063 31.823 -0.021 0.000 0.953 80 V HN 0.844 nan 8.190 nan 0.000 0.483 81 T N -1.620 112.959 114.554 0.041 0.000 3.041 81 T HA -0.006 4.314 4.350 -0.051 0.000 0.276 81 T C 1.176 175.889 174.700 0.022 0.000 0.948 81 T CA 0.450 62.566 62.100 0.027 0.000 0.885 81 T CB 0.196 69.085 68.868 0.036 0.000 1.175 81 T HN 0.709 nan 8.240 nan 0.000 0.529 82 T N 0.630 115.200 114.554 0.025 0.000 3.060 82 T HA 0.483 4.802 4.350 -0.051 0.000 0.249 82 T C 0.517 175.224 174.700 0.012 0.000 1.079 82 T CA 0.368 62.479 62.100 0.018 0.000 1.013 82 T CB -0.218 68.661 68.868 0.018 0.000 0.975 82 T HN 0.668 nan 8.240 nan 0.000 0.518 83 V N -2.409 117.511 119.914 0.010 0.000 3.188 83 V HA 0.845 4.935 4.120 -0.051 0.000 0.305 83 V C -1.607 174.489 176.094 0.003 0.000 1.232 83 V CA -1.492 60.812 62.300 0.005 0.000 1.043 83 V CB 2.423 34.249 31.823 0.004 0.000 1.068 83 V HN 0.119 nan 8.190 nan 0.000 0.439 84 R N 0.595 121.096 120.500 0.002 0.000 2.836 84 R HA 0.622 4.931 4.340 -0.051 0.000 0.269 84 R C -3.137 173.164 176.300 0.001 0.000 1.010 84 R CA -2.124 53.976 56.100 0.000 0.000 0.930 84 R CB 2.099 32.398 30.300 -0.000 0.000 1.218 84 R HN 0.546 nan 8.270 nan 0.000 0.473 85 P HA 0.017 nan 4.420 nan 0.000 0.262 85 P C 0.711 178.014 177.300 0.006 0.000 1.182 85 P CA 1.151 64.255 63.100 0.007 0.000 0.761 85 P CB 0.343 32.047 31.700 0.007 0.000 0.795 86 G N 1.879 110.683 108.800 0.007 0.000 2.217 86 G HA2 -0.188 3.742 3.960 -0.051 0.000 0.246 86 G HA3 -0.188 3.742 3.960 -0.051 0.000 0.246 86 G C 0.002 174.902 174.900 -0.000 0.000 0.990 86 G CA -0.286 44.816 45.100 0.004 0.000 0.627 86 G HN 0.498 nan 8.290 nan 0.000 0.522 87 D N 1.255 121.654 120.400 -0.001 0.000 2.372 87 D HA 0.439 5.049 4.640 -0.051 0.000 0.243 87 D C 0.743 177.038 176.300 -0.007 0.000 1.121 87 D CA 0.222 54.221 54.000 -0.002 0.000 0.898 87 D CB 0.716 41.515 40.800 -0.001 0.000 1.202 87 D HN 0.339 nan 8.370 nan 0.000 0.428 88 K N 0.463 120.859 120.400 -0.006 0.000 2.249 88 K HA 0.464 4.754 4.320 -0.051 0.000 0.280 88 K C -0.286 176.309 176.600 -0.009 0.000 1.033 88 K CA -0.636 55.644 56.287 -0.010 0.000 0.946 88 K CB 1.190 33.687 32.500 -0.005 0.000 1.005 88 K HN 0.258 nan 8.250 nan 0.000 0.469 89 V N -0.279 119.626 119.914 -0.016 0.000 3.147 89 V HA 0.590 4.679 4.120 -0.051 0.000 0.306 89 V C -0.843 175.243 176.094 -0.014 0.000 1.209 89 V CA -1.138 61.154 62.300 -0.012 0.000 1.023 89 V CB 1.754 33.568 31.823 -0.015 0.000 1.059 89 V HN 0.624 nan 8.190 nan 0.000 0.435 90 I N 2.523 123.090 120.570 -0.005 0.000 2.418 90 I HA 0.518 4.658 4.170 -0.051 0.000 0.287 90 I C -2.625 173.487 176.117 -0.008 0.000 1.008 90 I CA -2.131 59.169 61.300 0.001 0.000 1.104 90 I CB 2.749 40.762 38.000 0.022 0.000 1.264 90 I HN 0.488 nan 8.210 nan 0.000 0.438 91 P HA 0.187 nan 4.420 nan 0.000 0.271 91 P C -1.017 176.265 177.300 -0.031 0.000 1.216 91 P CA -0.083 63.012 63.100 -0.008 0.000 0.776 91 P CB 0.496 32.204 31.700 0.014 0.000 0.881 92 L N 4.115 125.289 121.223 -0.082 0.000 2.276 92 L HA 0.358 4.667 4.340 -0.051 0.000 0.286 92 L C 1.229 177.973 176.870 -0.210 0.000 1.024 92 L CA -0.626 54.077 54.840 -0.229 0.000 0.826 92 L CB 0.498 42.418 42.059 -0.231 0.000 1.211 92 L HN 0.433 nan 8.230 nan 0.000 0.422 93 F N 2.385 122.189 119.950 -0.242 0.000 2.604 93 F HA 0.234 4.719 4.527 -0.070 0.000 0.298 93 F C 0.430 176.097 175.800 -0.222 0.000 1.131 93 F CA 0.083 57.958 58.000 -0.208 0.000 1.457 93 F CB -0.013 38.880 39.000 -0.178 0.000 1.095 93 F HN 0.093 nan 8.300 nan 0.000 0.574 94 I N 3.469 123.716 120.570 -0.538 0.000 2.447 94 I HA 0.368 4.508 4.170 -0.051 0.000 0.287 94 I C -2.501 173.445 176.117 -0.286 0.000 1.023 94 I CA -2.880 58.211 61.300 -0.349 0.000 1.083 94 I CB 1.631 39.384 38.000 -0.412 0.000 1.245 94 I HN -0.160 nan 8.210 nan 0.000 0.434 95 P HA 0.250 nan 4.420 nan 0.000 0.282 95 P C -1.008 176.242 177.300 -0.082 0.000 1.287 95 P CA -0.500 62.533 63.100 -0.112 0.000 0.792 95 P CB 1.285 32.939 31.700 -0.077 0.000 1.163 96 Q N -0.180 119.586 119.800 -0.055 0.000 3.021 96 Q HA 0.238 4.548 4.340 -0.051 0.000 0.234 96 Q C 0.723 176.707 176.000 -0.026 0.000 0.930 96 Q CA -0.443 55.343 55.803 -0.028 0.000 0.714 96 Q CB -0.027 28.705 28.738 -0.010 0.000 1.325 96 Q HN 0.600 nan 8.270 nan 0.000 0.473 97 C N 0.618 119.901 119.300 -0.029 0.000 2.432 97 C HA 0.312 4.741 4.460 -0.051 0.000 0.280 97 C C 1.691 176.667 174.990 -0.025 0.000 1.353 97 C CA 0.962 59.960 59.018 -0.033 0.000 1.766 97 C CB -1.044 26.673 27.740 -0.038 0.000 1.924 97 C HN 1.048 nan 8.230 nan 0.000 0.509 98 G N 0.572 109.365 108.800 -0.012 0.000 2.205 98 G HA2 -0.303 3.627 3.960 -0.051 0.000 0.261 98 G HA3 -0.303 3.627 3.960 -0.051 0.000 0.261 98 G C 0.826 175.723 174.900 -0.004 0.000 0.980 98 G CA 0.816 45.914 45.100 -0.004 0.000 0.632 98 G HN 0.636 nan 8.290 nan 0.000 0.533 99 K N -0.547 119.847 120.400 -0.010 0.000 2.425 99 K HA 0.303 4.592 4.320 -0.051 0.000 0.201 99 K C 1.643 178.240 176.600 -0.005 0.000 1.128 99 K CA 0.415 56.696 56.287 -0.010 0.000 1.000 99 K CB 0.567 33.054 32.500 -0.021 0.000 0.961 99 K HN 0.689 nan 8.250 nan 0.000 0.555 100 C N -0.390 118.908 119.300 -0.004 0.000 2.470 100 C HA 0.334 4.764 4.460 -0.051 0.000 0.350 100 C C 2.020 177.019 174.990 0.014 0.000 1.341 100 C CA -0.691 58.327 59.018 -0.000 0.000 2.440 100 C CB 1.210 28.946 27.740 -0.007 0.000 2.295 100 C HN 0.250 nan 8.230 nan 0.000 0.645 101 S N 0.517 116.226 115.700 0.016 0.000 2.383 101 S HA -0.143 4.297 4.470 -0.051 0.000 0.229 101 S C 1.750 176.384 174.600 0.058 0.000 1.030 101 S CA 1.620 59.841 58.200 0.035 0.000 1.002 101 S CB -0.512 62.704 63.200 0.025 0.000 0.829 101 S HN 0.751 nan 8.310 nan 0.000 0.467 102 V N 0.823 120.753 119.914 0.027 0.000 2.379 102 V HA -0.165 3.924 4.120 -0.051 0.000 0.245 102 V C 2.456 178.588 176.094 0.063 0.000 1.044 102 V CA 1.243 63.559 62.300 0.027 0.000 1.036 102 V CB -0.855 30.960 31.823 -0.013 0.000 0.664 102 V HN 0.567 nan 8.190 nan 0.000 0.453 103 C N -0.007 119.316 119.300 0.039 0.000 2.422 103 C HA -0.134 4.295 4.460 -0.051 0.000 0.279 103 C C 2.606 177.629 174.990 0.055 0.000 1.305 103 C CA 0.969 60.013 59.018 0.042 0.000 1.757 103 C CB -1.051 26.701 27.740 0.020 0.000 1.962 103 C HN 0.531 nan 8.230 nan 0.000 0.499 104 K N -0.860 119.574 120.400 0.058 0.000 2.418 104 K HA -0.008 4.282 4.320 -0.051 0.000 0.195 104 K C 0.864 177.503 176.600 0.065 0.000 1.035 104 K CA 0.143 56.459 56.287 0.048 0.000 1.003 104 K CB -0.095 32.425 32.500 0.033 0.000 0.793 104 K HN 0.606 nan 8.250 nan 0.000 0.494 105 H N 1.397 120.470 119.070 0.005 0.000 2.652 105 H HA 0.042 4.568 4.556 -0.051 0.000 0.349 105 H C -1.899 173.435 175.328 0.010 0.000 1.099 105 H CA -1.736 54.316 56.048 0.006 0.000 1.417 105 H CB 1.579 31.343 29.762 0.003 0.000 1.457 105 H HN -0.135 nan 8.280 nan 0.000 0.568 106 P HA -0.085 nan 4.420 nan 0.000 0.218 106 P C -0.052 177.313 177.300 0.108 0.000 1.149 106 P CA 1.176 64.256 63.100 -0.034 0.000 0.817 106 P CB 0.469 32.098 31.700 -0.118 0.000 0.785 107 E N 0.008 120.403 120.200 0.326 0.000 2.761 107 E HA 0.497 4.816 4.350 -0.051 0.000 0.266 107 E C -1.156 175.566 176.600 0.205 0.000 1.097 107 E CA -0.558 55.990 56.400 0.248 0.000 0.773 107 E CB 0.365 30.159 29.700 0.156 0.000 1.453 107 E HN 0.036 nan 8.360 nan 0.000 0.388 108 G N 2.397 111.262 108.800 0.109 0.000 2.752 108 G HA2 0.207 4.137 3.960 -0.051 0.000 0.298 108 G HA3 0.207 4.137 3.960 -0.051 0.000 0.298 108 G C -0.381 174.539 174.900 0.033 0.000 1.434 108 G CA -0.636 44.458 45.100 -0.010 0.000 1.004 108 G HN 0.392 nan 8.290 nan 0.000 0.560 109 N N 0.960 119.671 118.700 0.018 0.000 2.118 109 N HA 0.058 4.768 4.740 -0.051 0.000 0.226 109 N C 0.210 175.733 175.510 0.021 0.000 1.305 109 N CA -0.260 52.816 53.050 0.044 0.000 0.890 109 N CB 0.422 38.961 38.487 0.087 0.000 1.118 109 N HN 0.404 nan 8.380 nan 0.000 0.511 110 L N 2.751 123.973 121.223 -0.000 0.000 2.395 110 L HA 0.302 4.612 4.340 -0.051 0.000 0.268 110 L C 0.108 176.966 176.870 -0.020 0.000 1.223 110 L CA -0.911 53.923 54.840 -0.011 0.000 1.093 110 L CB -0.862 41.190 42.059 -0.013 0.000 1.349 110 L HN 0.293 nan 8.230 nan 0.000 0.427 111 C N 4.103 123.391 119.300 -0.021 0.000 2.502 111 C HA -0.046 4.383 4.460 -0.051 0.000 0.404 111 C C 2.089 177.063 174.990 -0.026 0.000 1.409 111 C CA -0.246 58.758 59.018 -0.023 0.000 1.648 111 C CB -0.539 27.183 27.740 -0.031 0.000 2.571 111 C HN 0.887 nan 8.230 nan 0.000 0.601 112 L N 4.378 125.587 121.223 -0.023 0.000 2.450 112 L HA -0.054 4.255 4.340 -0.051 0.000 0.224 112 L C 2.095 178.949 176.870 -0.027 0.000 1.149 112 L CA 1.058 55.883 54.840 -0.024 0.000 0.816 112 L CB -0.531 41.515 42.059 -0.020 0.000 0.932 112 L HN 0.711 nan 8.230 nan 0.000 0.449 113 K N 0.781 121.162 120.400 -0.031 0.000 2.444 113 K HA 0.039 4.329 4.320 -0.051 0.000 0.193 113 K C 0.233 176.810 176.600 -0.038 0.000 1.024 113 K CA -0.092 56.173 56.287 -0.035 0.000 1.077 113 K CB -0.783 31.693 32.500 -0.040 0.000 0.833 113 K HN 0.516 nan 8.250 nan 0.000 0.517 114 N N 0.472 119.149 118.700 -0.039 0.000 2.454 114 N HA -0.025 4.685 4.740 -0.051 0.000 0.254 114 N C -0.554 174.933 175.510 -0.038 0.000 1.228 114 N CA -0.018 53.007 53.050 -0.042 0.000 0.900 114 N CB 0.388 38.854 38.487 -0.036 0.000 1.089 114 N HN -0.058 nan 8.380 nan 0.000 0.449 115 L N 1.607 122.803 121.223 -0.044 0.000 2.287 115 L HA 0.298 4.608 4.340 -0.051 0.000 0.280 115 L C 0.643 177.474 176.870 -0.064 0.000 1.055 115 L CA -0.600 54.214 54.840 -0.044 0.000 0.863 115 L CB 0.571 42.606 42.059 -0.040 0.000 1.245 115 L HN 0.677 nan 8.230 nan 0.000 0.432 116 S N 1.861 117.530 115.700 -0.051 0.000 2.566 116 S HA 0.328 4.768 4.470 -0.051 0.000 0.277 116 S C 1.534 176.100 174.600 -0.058 0.000 1.150 116 S CA -0.542 57.618 58.200 -0.066 0.000 1.032 116 S CB 0.696 63.872 63.200 -0.040 0.000 1.157 116 S HN 0.567 nan 8.310 nan 0.000 0.507 117 M N 1.350 120.930 119.600 -0.034 0.000 2.106 117 M HA -0.019 4.430 4.480 -0.051 0.000 0.259 117 M C -0.929 175.384 176.300 0.022 0.000 1.068 117 M CA 1.738 57.050 55.300 0.020 0.000 1.100 117 M CB -2.922 29.702 32.600 0.040 0.000 1.351 117 M HN 0.436 nan 8.290 nan 0.000 0.404 118 P HA -0.046 nan 4.420 nan 0.000 0.229 118 P C 1.410 178.711 177.300 0.001 0.000 1.160 118 P CA 0.823 63.921 63.100 -0.003 0.000 0.777 118 P CB -0.080 31.618 31.700 -0.004 0.000 0.814 119 R N -0.180 120.327 120.500 0.012 0.000 2.082 119 R HA 0.006 4.316 4.340 -0.051 0.000 0.228 119 R C 1.791 178.138 176.300 0.078 0.000 1.140 119 R CA 1.627 57.746 56.100 0.033 0.000 0.920 119 R CB -2.010 28.301 30.300 0.018 0.000 0.828 119 R HN 0.240 nan 8.270 nan 0.000 0.430 120 G N 1.685 110.554 108.800 0.115 0.000 2.323 120 G HA2 -0.282 3.647 3.960 -0.051 0.000 0.292 120 G HA3 -0.282 3.647 3.960 -0.051 0.000 0.292 120 G C 0.143 175.250 174.900 0.346 0.000 1.040 120 G CA 1.095 46.337 45.100 0.238 0.000 0.942 120 G HN 0.690 nan 8.290 nan 0.000 0.506 121 T N -4.123 110.532 114.554 0.167 0.000 2.778 121 T HA 0.788 5.108 4.350 -0.051 0.000 0.293 121 T C 0.484 175.056 174.700 -0.214 0.000 1.144 121 T CA -1.108 60.993 62.100 0.002 0.000 1.010 121 T CB 1.605 70.476 68.868 0.006 0.000 1.325 121 T HN 0.112 nan 8.240 nan 0.000 0.515 122 M N 1.116 120.481 119.600 -0.392 0.000 2.055 122 M HA 0.301 4.750 4.480 -0.051 0.000 0.279 122 M C 1.769 177.983 176.300 -0.144 0.000 1.236 122 M CA -0.382 54.728 55.300 -0.317 0.000 1.074 122 M CB 0.280 32.688 32.600 -0.320 0.000 1.394 122 M HN 0.730 nan 8.290 nan 0.000 0.492 123 Q N 1.008 120.747 119.800 -0.102 0.000 2.181 123 Q HA -0.178 4.132 4.340 -0.051 0.000 0.205 123 Q C 1.004 176.972 176.000 -0.053 0.000 0.980 123 Q CA 1.720 57.485 55.803 -0.063 0.000 0.862 123 Q CB -0.491 28.217 28.738 -0.050 0.000 0.905 123 Q HN 0.711 nan 8.270 nan 0.000 0.429 124 D N -1.140 119.224 120.400 -0.059 0.000 2.352 124 D HA 0.025 4.634 4.640 -0.051 0.000 0.232 124 D C 0.998 177.275 176.300 -0.038 0.000 1.055 124 D CA 0.812 54.787 54.000 -0.041 0.000 0.891 124 D CB -0.314 40.465 40.800 -0.036 0.000 0.897 124 D HN 0.281 nan 8.370 nan 0.000 0.529 125 G N -0.163 108.611 108.800 -0.043 0.000 2.148 125 G HA2 -0.256 3.674 3.960 -0.051 0.000 0.254 125 G HA3 -0.256 3.674 3.960 -0.051 0.000 0.254 125 G C 0.419 175.309 174.900 -0.017 0.000 0.981 125 G CA 0.786 45.874 45.100 -0.021 0.000 0.670 125 G HN 0.865 nan 8.290 nan 0.000 0.528 126 T N -2.762 111.763 114.554 -0.048 0.000 2.910 126 T HA 0.791 5.110 4.350 -0.051 0.000 0.287 126 T C -0.061 174.598 174.700 -0.067 0.000 1.050 126 T CA 0.286 62.365 62.100 -0.036 0.000 1.011 126 T CB 2.204 71.054 68.868 -0.031 0.000 1.195 126 T HN 1.197 nan 8.240 nan 0.000 0.540 127 S N -0.946 114.758 115.700 0.008 0.000 2.578 127 S HA 0.500 4.939 4.470 -0.051 0.000 0.301 127 S C 0.474 175.135 174.600 0.101 0.000 1.091 127 S CA -0.941 57.341 58.200 0.136 0.000 1.032 127 S CB 1.117 64.448 63.200 0.218 0.000 1.064 127 S HN 0.648 nan 8.310 nan 0.000 0.508 128 R N 1.656 122.258 120.500 0.170 0.000 2.362 128 R HA 0.256 4.566 4.340 -0.051 0.000 0.227 128 R C -0.981 175.152 176.300 -0.278 0.000 0.905 128 R CA 0.223 56.233 56.100 -0.150 0.000 1.067 128 R CB -0.349 29.779 30.300 -0.287 0.000 1.078 128 R HN 0.522 nan 8.270 nan 0.000 0.516 129 F N -0.091 119.904 119.950 0.075 0.000 2.495 129 F HA 0.419 4.911 4.527 -0.057 0.000 0.327 129 F C 0.429 176.233 175.800 0.007 0.000 1.103 129 F CA -0.628 57.368 58.000 -0.006 0.000 0.949 129 F CB 2.012 40.950 39.000 -0.104 0.000 1.142 129 F HN -0.354 nan 8.300 nan 0.000 0.457 130 T N 1.760 116.449 114.554 0.224 0.000 2.893 130 T HA 0.553 4.873 4.350 -0.051 0.000 0.293 130 T C -1.610 173.179 174.700 0.148 0.000 1.027 130 T CA -0.649 61.540 62.100 0.148 0.000 0.988 130 T CB 1.699 70.632 68.868 0.108 0.000 1.043 130 T HN 0.789 nan 8.240 nan 0.000 0.461 131 C N 3.666 123.063 119.300 0.161 0.000 2.811 131 C HA 0.572 5.002 4.460 -0.051 0.000 0.352 131 C C 0.134 175.282 174.990 0.264 0.000 1.098 131 C CA -0.573 58.571 59.018 0.210 0.000 1.295 131 C CB 0.295 28.171 27.740 0.226 0.000 1.758 131 C HN 1.086 nan 8.230 nan 0.000 0.488 132 R N 3.697 124.317 120.500 0.200 0.000 3.405 132 R HA -0.193 4.117 4.340 -0.051 0.000 0.258 132 R C 1.082 177.446 176.300 0.107 0.000 1.030 132 R CA 1.146 57.326 56.100 0.134 0.000 0.691 132 R CB -1.905 28.463 30.300 0.113 0.000 1.093 132 R HN 2.141 nan 8.270 nan 0.000 0.448 133 G N -0.048 108.810 108.800 0.097 0.000 2.179 133 G HA2 -0.385 3.545 3.960 -0.051 0.000 0.257 133 G HA3 -0.385 3.545 3.960 -0.051 0.000 0.257 133 G C -0.059 174.894 174.900 0.088 0.000 1.010 133 G CA 1.078 46.224 45.100 0.076 0.000 0.736 133 G HN 0.620 nan 8.290 nan 0.000 0.513 134 K N -1.261 119.214 120.400 0.125 0.000 2.502 134 K HA 0.696 4.986 4.320 -0.051 0.000 0.257 134 K C -3.438 173.227 176.600 0.108 0.000 0.938 134 K CA -2.553 53.806 56.287 0.120 0.000 0.819 134 K CB 2.424 35.023 32.500 0.165 0.000 1.333 134 K HN -0.039 nan 8.250 nan 0.000 0.434 135 P HA 0.155 nan 4.420 nan 0.000 0.271 135 P C -0.655 176.645 177.300 0.001 0.000 1.218 135 P CA -0.357 62.767 63.100 0.040 0.000 0.780 135 P CB 0.385 32.084 31.700 -0.001 0.000 0.901 136 I N 2.416 122.999 120.570 0.022 0.000 2.474 136 I HA 0.272 4.412 4.170 -0.051 0.000 0.294 136 I C 0.915 177.054 176.117 0.036 0.000 1.005 136 I CA -0.739 60.539 61.300 -0.037 0.000 1.113 136 I CB 0.586 38.524 38.000 -0.104 0.000 1.289 136 I HN 0.374 nan 8.210 nan 0.000 0.436 137 H N 4.641 123.773 119.070 0.104 0.000 2.690 137 H HA 0.245 4.768 4.556 -0.056 0.000 0.365 137 H C 0.078 175.544 175.328 0.231 0.000 1.142 137 H CA 0.213 56.383 56.048 0.204 0.000 1.417 137 H CB 0.937 30.785 29.762 0.144 0.000 1.446 137 H HN 0.482 nan 8.280 nan 0.000 0.599 138 H N 0.774 120.062 119.070 0.364 0.000 2.505 138 H HA 0.131 4.661 4.556 -0.043 0.000 0.358 138 H C -0.652 174.875 175.328 0.332 0.000 1.304 138 H CA -0.182 56.080 56.048 0.356 0.000 1.393 138 H CB 1.226 31.157 29.762 0.282 0.000 1.591 138 H HN 0.338 nan 8.280 nan 0.000 0.595 139 F N 1.194 121.282 119.950 0.230 0.000 2.562 139 F HA 0.185 4.705 4.527 -0.012 0.000 0.319 139 F C -0.046 175.809 175.800 0.093 0.000 1.154 139 F CA -0.751 57.315 58.000 0.109 0.000 0.931 139 F CB 0.240 39.268 39.000 0.047 0.000 1.198 139 F HN 0.569 nan 8.300 nan 0.000 0.444 140 L N 5.849 126.805 121.223 -0.445 0.000 4.179 140 L HA -0.300 4.009 4.340 -0.051 0.000 0.418 140 L C 1.226 178.040 176.870 -0.094 0.000 1.168 140 L CA 0.986 55.600 54.840 -0.375 0.000 0.972 140 L CB -1.841 39.856 42.059 -0.604 0.000 2.005 140 L HN 1.233 nan 8.230 nan 0.000 0.935 141 G N -1.300 107.511 108.800 0.017 0.000 2.168 141 G HA2 -0.389 3.541 3.960 -0.051 0.000 0.263 141 G HA3 -0.389 3.541 3.960 -0.051 0.000 0.263 141 G C 0.665 175.639 174.900 0.123 0.000 0.977 141 G CA 1.368 46.505 45.100 0.062 0.000 0.659 141 G HN 0.667 nan 8.290 nan 0.000 0.533 142 T N -4.251 110.390 114.554 0.145 0.000 3.098 142 T HA 0.442 4.761 4.350 -0.051 0.000 0.246 142 T C 1.298 176.114 174.700 0.193 0.000 0.983 142 T CA 1.173 63.361 62.100 0.147 0.000 1.094 142 T CB 0.116 69.055 68.868 0.118 0.000 1.035 142 T HN 1.277 nan 8.240 nan 0.000 0.456 143 S N 2.209 118.039 115.700 0.216 0.000 3.405 143 S HA -0.151 4.288 4.470 -0.051 0.000 0.373 143 S C 1.001 175.642 174.600 0.067 0.000 0.939 143 S CA 0.797 59.093 58.200 0.160 0.000 1.295 143 S CB -1.837 61.510 63.200 0.245 0.000 0.919 143 S HN 1.028 nan 8.310 nan 0.000 0.535 144 T N -2.612 111.923 114.554 -0.031 0.000 3.129 144 T HA 0.211 4.531 4.350 -0.051 0.000 0.251 144 T C 0.397 175.149 174.700 0.086 0.000 1.117 144 T CA 0.011 62.084 62.100 -0.044 0.000 1.034 144 T CB -0.245 68.588 68.868 -0.058 0.000 0.968 144 T HN 0.318 nan 8.240 nan 0.000 0.526 145 F N 2.837 122.844 119.950 0.096 0.000 2.733 145 F HA 0.645 5.150 4.527 -0.037 0.000 0.344 145 F C 0.784 176.678 175.800 0.156 0.000 1.179 145 F CA -1.508 56.617 58.000 0.209 0.000 1.316 145 F CB -0.894 38.189 39.000 0.139 0.000 1.577 145 F HN 0.167 nan 8.300 nan 0.000 0.591 146 S N -0.500 115.253 115.700 0.088 0.000 2.536 146 S HA 0.290 4.730 4.470 -0.051 0.000 0.271 146 S C 0.673 175.069 174.600 -0.340 0.000 1.134 146 S CA -0.517 57.662 58.200 -0.034 0.000 0.897 146 S CB 1.430 64.621 63.200 -0.016 0.000 1.094 146 S HN 0.398 nan 8.310 nan 0.000 0.473 147 Q N 1.175 120.857 119.800 -0.197 0.000 2.181 147 Q HA -0.030 4.279 4.340 -0.051 0.000 0.205 147 Q C -0.663 174.999 176.000 -0.564 0.000 0.980 147 Q CA 1.514 57.100 55.803 -0.361 0.000 0.862 147 Q CB 0.020 28.774 28.738 0.027 0.000 0.905 147 Q HN 0.663 nan 8.270 nan 0.000 0.429 148 Y N -1.446 118.779 120.300 -0.125 0.000 2.442 148 Y HA 0.419 4.937 4.550 -0.053 0.000 0.344 148 Y C -0.088 175.849 175.900 0.062 0.000 0.976 148 Y CA -0.685 57.380 58.100 -0.060 0.000 1.040 148 Y CB 2.451 40.908 38.460 -0.005 0.000 1.228 148 Y HN -0.299 nan 8.280 nan 0.000 0.451 149 T N 1.642 116.294 114.554 0.164 0.000 2.865 149 T HA 0.814 5.134 4.350 -0.051 0.000 0.294 149 T C -1.887 172.872 174.700 0.098 0.000 1.119 149 T CA -0.568 61.661 62.100 0.215 0.000 1.007 149 T CB 1.255 70.240 68.868 0.195 0.000 1.225 149 T HN 0.326 nan 8.240 nan 0.000 0.515 150 V N 2.578 122.518 119.914 0.043 0.000 2.577 150 V HA 0.707 4.797 4.120 -0.051 0.000 0.303 150 V C -0.662 175.464 176.094 0.054 0.000 1.042 150 V CA -0.604 61.702 62.300 0.010 0.000 0.872 150 V CB 1.629 33.415 31.823 -0.062 0.000 0.998 150 V HN 0.778 nan 8.190 nan 0.000 0.423 151 V N 2.601 122.535 119.914 0.032 0.000 2.914 151 V HA 0.491 4.581 4.120 -0.051 0.000 0.314 151 V C -0.385 175.712 176.094 0.005 0.000 1.084 151 V CA -0.924 61.394 62.300 0.030 0.000 0.963 151 V CB 2.375 34.216 31.823 0.031 0.000 1.025 151 V HN 0.820 nan 8.190 nan 0.000 0.432 152 D N 1.436 121.831 120.400 -0.007 0.000 2.382 152 D HA 0.050 4.660 4.640 -0.051 0.000 0.240 152 D C 0.948 177.250 176.300 0.004 0.000 1.146 152 D CA 0.090 54.087 54.000 -0.005 0.000 0.897 152 D CB 1.522 42.309 40.800 -0.022 0.000 1.197 152 D HN 0.798 nan 8.370 nan 0.000 0.432 153 E N 1.144 121.359 120.200 0.026 0.000 2.204 153 E HA -0.165 4.155 4.350 -0.051 0.000 0.195 153 E C 1.920 178.521 176.600 0.001 0.000 0.990 153 E CA 0.686 57.102 56.400 0.027 0.000 0.821 153 E CB -0.022 29.722 29.700 0.072 0.000 0.750 153 E HN 0.576 nan 8.360 nan 0.000 0.477 154 I N -2.051 118.510 120.570 -0.015 0.000 3.176 154 I HA 0.010 4.150 4.170 -0.051 0.000 0.275 154 I C 1.198 177.290 176.117 -0.041 0.000 1.298 154 I CA 0.575 61.856 61.300 -0.031 0.000 1.445 154 I CB 0.302 38.276 38.000 -0.043 0.000 1.075 154 I HN -0.121 nan 8.210 nan 0.000 0.482 155 S N 0.572 116.249 115.700 -0.038 0.000 2.601 155 S HA 0.381 4.820 4.470 -0.051 0.000 0.244 155 S C -0.024 174.552 174.600 -0.041 0.000 1.001 155 S CA -0.274 57.894 58.200 -0.052 0.000 0.984 155 S CB 0.531 63.706 63.200 -0.041 0.000 0.842 155 S HN 0.319 nan 8.310 nan 0.000 0.474 156 V N 1.198 121.094 119.914 -0.029 0.000 2.808 156 V HA 0.869 4.959 4.120 -0.051 0.000 0.308 156 V C -1.555 174.530 176.094 -0.016 0.000 1.099 156 V CA -0.690 61.597 62.300 -0.021 0.000 0.920 156 V CB 1.780 33.597 31.823 -0.009 0.000 1.014 156 V HN 0.208 nan 8.190 nan 0.000 0.425 157 A N 5.590 128.402 122.820 -0.014 0.000 2.331 157 A HA 0.740 5.029 4.320 -0.051 0.000 0.320 157 A C -0.529 177.056 177.584 0.001 0.000 1.138 157 A CA -0.765 51.270 52.037 -0.003 0.000 0.790 157 A CB 1.286 20.287 19.000 0.003 0.000 1.206 157 A HN 0.964 nan 8.150 nan 0.000 0.470 158 K N 2.868 123.270 120.400 0.004 0.000 2.298 158 K HA 0.552 4.842 4.320 -0.051 0.000 0.280 158 K C -0.374 176.230 176.600 0.008 0.000 1.032 158 K CA -0.216 56.074 56.287 0.004 0.000 0.958 158 K CB 0.291 32.794 32.500 0.005 0.000 0.978 158 K HN 0.720 nan 8.250 nan 0.000 0.472 159 I N -0.866 119.708 120.570 0.007 0.000 3.206 159 I HA 0.384 4.524 4.170 -0.051 0.000 0.313 159 I C -0.421 175.703 176.117 0.010 0.000 1.103 159 I CA -1.282 60.025 61.300 0.012 0.000 0.985 159 I CB 1.442 39.451 38.000 0.015 0.000 1.240 159 I HN 0.543 nan 8.210 nan 0.000 0.464 160 D N 2.024 122.432 120.400 0.014 0.000 2.583 160 D HA 0.015 4.625 4.640 -0.051 0.000 0.232 160 D C 1.095 177.400 176.300 0.009 0.000 1.128 160 D CA 0.755 54.761 54.000 0.010 0.000 0.859 160 D CB 1.687 42.495 40.800 0.013 0.000 1.169 160 D HN 0.739 nan 8.370 nan 0.000 0.481 161 A N 3.828 126.651 122.820 0.004 0.000 2.070 161 A HA 0.003 4.293 4.320 -0.051 0.000 0.220 161 A C 1.823 179.410 177.584 0.004 0.000 1.159 161 A CA 1.620 53.659 52.037 0.003 0.000 0.656 161 A CB -0.127 18.873 19.000 0.001 0.000 0.800 161 A HN 0.607 nan 8.150 nan 0.000 0.453 162 A N -0.580 122.243 122.820 0.004 0.000 2.345 162 A HA 0.449 4.739 4.320 -0.051 0.000 0.225 162 A C 0.926 178.521 177.584 0.018 0.000 1.243 162 A CA 0.058 52.097 52.037 0.005 0.000 0.875 162 A CB -0.254 18.743 19.000 -0.006 0.000 0.929 162 A HN 0.260 nan 8.150 nan 0.000 0.502 163 S N 2.645 118.362 115.700 0.028 0.000 2.549 163 S HA 0.288 4.728 4.470 -0.051 0.000 0.286 163 S C -2.460 172.170 174.600 0.051 0.000 1.314 163 S CA -0.351 57.881 58.200 0.054 0.000 1.062 163 S CB 0.327 63.550 63.200 0.039 0.000 0.865 163 S HN 0.375 nan 8.310 nan 0.000 0.498 164 P HA 0.210 nan 4.420 nan 0.000 0.280 164 P C 0.335 177.645 177.300 0.017 0.000 1.386 164 P CA -0.249 62.886 63.100 0.059 0.000 0.899 164 P CB 0.276 32.036 31.700 0.100 0.000 1.098 165 L N 2.472 123.701 121.223 0.010 0.000 2.275 165 L HA -0.145 4.164 4.340 -0.051 0.000 0.215 165 L C 2.386 179.253 176.870 -0.005 0.000 1.119 165 L CA 1.216 56.054 54.840 -0.004 0.000 0.790 165 L CB -0.670 41.390 42.059 0.001 0.000 0.919 165 L HN 0.366 nan 8.230 nan 0.000 0.443 166 E N 0.575 120.778 120.200 0.005 0.000 2.418 166 E HA -0.177 4.142 4.350 -0.051 0.000 0.197 166 E C 1.287 177.873 176.600 -0.023 0.000 1.026 166 E CA 0.894 57.299 56.400 0.007 0.000 0.862 166 E CB 0.118 29.828 29.700 0.017 0.000 0.799 166 E HN 0.412 nan 8.360 nan 0.000 0.518 167 K N 0.737 121.098 120.400 -0.065 0.000 2.286 167 K HA 0.077 4.366 4.320 -0.051 0.000 0.203 167 K C 2.350 178.788 176.600 -0.271 0.000 1.078 167 K CA 1.193 57.384 56.287 -0.159 0.000 0.957 167 K CB -0.553 31.821 32.500 -0.211 0.000 1.018 167 K HN 0.173 nan 8.250 nan 0.000 0.484 168 V N 0.947 120.695 119.914 -0.277 0.000 3.305 168 V HA -0.148 3.942 4.120 -0.051 0.000 0.269 168 V C 2.411 178.442 176.094 -0.105 0.000 1.157 168 V CA 1.213 63.353 62.300 -0.267 0.000 1.157 168 V CB -1.868 29.834 31.823 -0.200 0.000 0.772 168 V HN 0.311 nan 8.190 nan 0.000 0.498 169 C N -0.210 119.056 119.300 -0.057 0.000 2.410 169 C HA -0.058 4.372 4.460 -0.051 0.000 0.281 169 C C 2.402 177.408 174.990 0.026 0.000 1.318 169 C CA 0.596 59.615 59.018 0.002 0.000 1.776 169 C CB -1.946 25.808 27.740 0.022 0.000 1.942 169 C HN 0.575 nan 8.230 nan 0.000 0.508 170 L N 1.083 122.307 121.223 0.000 0.000 2.362 170 L HA -0.056 4.254 4.340 -0.051 0.000 0.219 170 L C 2.686 179.642 176.870 0.144 0.000 1.134 170 L CA 0.751 55.628 54.840 0.062 0.000 0.807 170 L CB -0.496 41.581 42.059 0.030 0.000 0.927 170 L HN 0.269 nan 8.230 nan 0.000 0.447 171 V N 0.136 120.113 119.914 0.105 0.000 2.970 171 V HA -0.113 3.977 4.120 -0.051 0.000 0.260 171 V C 2.471 178.743 176.094 0.296 0.000 1.100 171 V CA 1.589 64.000 62.300 0.186 0.000 1.122 171 V CB -0.701 31.184 31.823 0.103 0.000 0.721 171 V HN 0.560 nan 8.190 nan 0.000 0.483 172 G N -2.291 106.661 108.800 0.253 0.000 2.534 172 G HA2 -0.176 3.754 3.960 -0.051 0.000 0.217 172 G HA3 -0.176 3.754 3.960 -0.051 0.000 0.217 172 G C 1.248 176.466 174.900 0.530 0.000 1.128 172 G CA 1.236 46.514 45.100 0.298 0.000 0.784 172 G HN 0.548 nan 8.290 nan 0.000 0.542 173 C N -2.585 117.026 119.300 0.519 0.000 3.273 173 C HA 0.439 4.868 4.460 -0.051 0.000 0.294 173 C C 2.873 178.113 174.990 0.416 0.000 2.302 173 C CA 1.467 60.877 59.018 0.652 0.000 1.481 173 C CB -0.460 27.544 27.740 0.440 0.000 1.652 173 C HN 0.338 nan 8.230 nan 0.000 0.650 174 G N 0.453 109.404 108.800 0.251 0.000 2.446 174 G HA2 -0.173 3.757 3.960 -0.051 0.000 0.217 174 G HA3 -0.173 3.757 3.960 -0.051 0.000 0.217 174 G C 1.337 176.312 174.900 0.126 0.000 1.168 174 G CA 1.471 46.677 45.100 0.177 0.000 0.771 174 G HN 0.614 nan 8.290 nan 0.000 0.551 175 F N 2.294 122.258 119.950 0.024 0.000 2.051 175 F HA -0.086 4.409 4.527 -0.053 0.000 0.296 175 F C 2.919 178.671 175.800 -0.080 0.000 1.122 175 F CA 2.008 59.969 58.000 -0.065 0.000 1.201 175 F CB -0.476 38.426 39.000 -0.164 0.000 0.978 175 F HN 0.154 nan 8.300 nan 0.000 0.472 176 S N -0.182 115.400 115.700 -0.197 0.000 2.370 176 S HA -0.219 4.220 4.470 -0.051 0.000 0.226 176 S C 1.947 176.385 174.600 -0.271 0.000 1.033 176 S CA 1.852 59.833 58.200 -0.365 0.000 1.011 176 S CB -0.874 62.005 63.200 -0.535 0.000 0.852 176 S HN 0.525 nan 8.310 nan 0.000 0.457 177 T N 1.480 115.949 114.554 -0.142 0.000 2.708 177 T HA -0.043 4.277 4.350 -0.051 0.000 0.266 177 T C 2.078 176.716 174.700 -0.103 0.000 1.037 177 T CA 1.402 63.479 62.100 -0.038 0.000 1.146 177 T CB -0.831 68.141 68.868 0.174 0.000 0.865 177 T HN 0.558 nan 8.240 nan 0.000 0.435 178 G N -0.398 108.318 108.800 -0.141 0.000 2.404 178 G HA2 -0.194 3.736 3.960 -0.051 0.000 0.215 178 G HA3 -0.194 3.736 3.960 -0.051 0.000 0.215 178 G C 1.393 176.126 174.900 -0.278 0.000 1.174 178 G CA 0.489 45.481 45.100 -0.179 0.000 0.780 178 G HN 0.494 nan 8.290 nan 0.000 0.537 179 Y N 1.871 121.823 120.300 -0.581 0.000 2.128 179 Y HA -0.067 4.451 4.550 -0.053 0.000 0.284 179 Y C 2.817 178.504 175.900 -0.355 0.000 1.154 179 Y CA 1.766 59.528 58.100 -0.563 0.000 1.149 179 Y CB -0.423 37.404 38.460 -1.055 0.000 0.976 179 Y HN 0.142 nan 8.280 nan 0.000 0.505 180 G N -1.536 107.153 108.800 -0.185 0.000 2.422 180 G HA2 -0.224 3.706 3.960 -0.051 0.000 0.218 180 G HA3 -0.224 3.706 3.960 -0.051 0.000 0.218 180 G C 1.843 176.495 174.900 -0.413 0.000 1.140 180 G CA 0.969 45.756 45.100 -0.521 0.000 0.775 180 G HN 0.425 nan 8.290 nan 0.000 0.545 181 S N 0.889 116.431 115.700 -0.263 0.000 2.383 181 S HA -0.069 4.371 4.470 -0.051 0.000 0.229 181 S C 2.702 177.288 174.600 -0.023 0.000 1.030 181 S CA 1.335 59.477 58.200 -0.097 0.000 1.002 181 S CB -0.257 62.946 63.200 0.006 0.000 0.829 181 S HN 0.596 nan 8.310 nan 0.000 0.467 182 A N 0.904 123.566 122.820 -0.264 0.000 1.878 182 A HA 0.059 4.348 4.320 -0.051 0.000 0.213 182 A C 2.354 179.772 177.584 -0.277 0.000 1.192 182 A CA 1.334 53.211 52.037 -0.267 0.000 0.619 182 A CB -0.649 18.045 19.000 -0.510 0.000 0.837 182 A HN 0.527 nan 8.150 nan 0.000 0.446 183 V N -2.579 117.104 119.914 -0.384 0.000 3.052 183 V HA 0.150 4.240 4.120 -0.051 0.000 0.254 183 V C 1.821 177.775 176.094 -0.232 0.000 1.100 183 V CA 2.135 64.243 62.300 -0.319 0.000 1.112 183 V CB -0.274 31.315 31.823 -0.391 0.000 0.738 183 V HN 0.504 nan 8.190 nan 0.000 0.469 184 K N -0.329 119.902 120.400 -0.281 0.000 2.367 184 K HA 0.240 4.530 4.320 -0.051 0.000 0.198 184 K C 1.758 178.248 176.600 -0.183 0.000 1.132 184 K CA 0.948 57.083 56.287 -0.252 0.000 0.941 184 K CB 0.866 33.078 32.500 -0.480 0.000 1.052 184 K HN 0.317 nan 8.250 nan 0.000 0.507 185 V N 0.989 120.803 119.914 -0.166 0.000 2.341 185 V HA 0.021 4.111 4.120 -0.051 0.000 0.240 185 V C 2.261 178.346 176.094 -0.016 0.000 1.035 185 V CA 1.810 64.064 62.300 -0.076 0.000 1.033 185 V CB -0.040 31.753 31.823 -0.050 0.000 0.678 185 V HN 0.400 nan 8.190 nan 0.000 0.464 186 A N -1.058 121.770 122.820 0.014 0.000 2.016 186 A HA -0.062 4.228 4.320 -0.051 0.000 0.217 186 A C 1.179 178.708 177.584 -0.092 0.000 1.162 186 A CA 0.810 52.858 52.037 0.020 0.000 0.662 186 A CB -0.342 18.679 19.000 0.035 0.000 0.812 186 A HN 0.598 nan 8.150 nan 0.000 0.450 187 K N -0.646 119.659 120.400 -0.159 0.000 3.393 187 K HA -0.110 4.179 4.320 -0.051 0.000 0.272 187 K C -0.457 175.924 176.600 -0.365 0.000 1.004 187 K CA 0.306 56.489 56.287 -0.174 0.000 0.764 187 K CB -2.175 30.293 32.500 -0.053 0.000 1.373 187 K HN 0.249 nan 8.250 nan 0.000 0.458 188 V N 1.455 121.003 119.914 -0.611 0.000 2.720 188 V HA -0.060 4.029 4.120 -0.051 0.000 0.307 188 V C 1.355 177.237 176.094 -0.353 0.000 1.071 188 V CA 0.959 62.702 62.300 -0.929 0.000 1.199 188 V CB 0.841 32.315 31.823 -0.582 0.000 0.900 188 V HN 0.556 nan 8.190 nan 0.000 0.494 189 T N 2.613 117.093 114.554 -0.123 0.000 2.943 189 T HA 0.478 4.797 4.350 -0.051 0.000 0.284 189 T C -0.345 174.390 174.700 0.059 0.000 1.015 189 T CA -0.777 61.354 62.100 0.051 0.000 1.042 189 T CB 1.431 70.400 68.868 0.169 0.000 1.055 189 T HN 0.677 nan 8.240 nan 0.000 0.500 190 Q N 0.082 119.905 119.800 0.037 0.000 2.337 190 Q HA 0.405 4.714 4.340 -0.051 0.000 0.270 190 Q C 1.332 177.363 176.000 0.052 0.000 1.002 190 Q CA 1.077 56.901 55.803 0.034 0.000 0.888 190 Q CB -0.172 28.579 28.738 0.022 0.000 1.222 190 Q HN 1.289 nan 8.270 nan 0.000 0.400 191 G N 2.315 111.146 108.800 0.052 0.000 2.179 191 G HA2 -0.310 3.619 3.960 -0.051 0.000 0.260 191 G HA3 -0.310 3.619 3.960 -0.051 0.000 0.260 191 G C 0.071 175.018 174.900 0.078 0.000 0.977 191 G CA 0.382 45.514 45.100 0.054 0.000 0.641 191 G HN 0.925 nan 8.290 nan 0.000 0.533 192 S N -0.740 115.035 115.700 0.125 0.000 2.655 192 S HA 0.721 5.161 4.470 -0.051 0.000 0.265 192 S C 0.049 174.753 174.600 0.172 0.000 1.240 192 S CA 0.445 58.756 58.200 0.185 0.000 0.986 192 S CB 1.930 65.364 63.200 0.389 0.000 0.985 192 S HN 0.546 nan 8.310 nan 0.000 0.562 193 T N 1.160 115.820 114.554 0.177 0.000 2.770 193 T HA 0.543 4.862 4.350 -0.051 0.000 0.283 193 T C -0.661 174.163 174.700 0.206 0.000 0.988 193 T CA -0.425 61.760 62.100 0.142 0.000 0.957 193 T CB 0.091 69.010 68.868 0.085 0.000 0.930 193 T HN 0.761 nan 8.240 nan 0.000 0.443 194 C N 2.879 122.307 119.300 0.213 0.000 2.493 194 C HA 0.931 5.360 4.460 -0.051 0.000 0.326 194 C C 0.429 175.547 174.990 0.214 0.000 1.200 194 C CA -0.845 58.349 59.018 0.293 0.000 1.739 194 C CB 0.760 28.703 27.740 0.339 0.000 2.300 194 C HN 0.995 nan 8.230 nan 0.000 0.500 195 A N 2.078 125.055 122.820 0.261 0.000 2.330 195 A HA 0.766 5.056 4.320 -0.051 0.000 0.313 195 A C -1.061 176.725 177.584 0.337 0.000 1.124 195 A CA -0.274 51.877 52.037 0.191 0.000 0.774 195 A CB 0.788 19.883 19.000 0.158 0.000 1.198 195 A HN 0.730 nan 8.150 nan 0.000 0.465 196 V N 3.215 123.257 119.914 0.212 0.000 2.350 196 V HA 0.361 4.451 4.120 -0.051 0.000 0.285 196 V C -1.148 175.072 176.094 0.210 0.000 1.014 196 V CA -0.257 62.214 62.300 0.286 0.000 0.831 196 V CB 0.618 32.517 31.823 0.127 0.000 1.000 196 V HN 0.713 nan 8.190 nan 0.000 0.433 197 F N 3.129 123.174 119.950 0.159 0.000 2.404 197 F HA 0.709 5.206 4.527 -0.051 0.000 0.358 197 F C 0.953 176.831 175.800 0.129 0.000 1.120 197 F CA 0.001 58.079 58.000 0.129 0.000 1.144 197 F CB 1.332 40.404 39.000 0.121 0.000 1.133 197 F HN 0.746 nan 8.300 nan 0.000 0.495 198 G N 4.152 113.098 108.800 0.243 0.000 3.355 198 G HA2 -0.104 3.825 3.960 -0.051 0.000 0.686 198 G HA3 -0.104 3.825 3.960 -0.051 0.000 0.686 198 G C -0.845 174.145 174.900 0.151 0.000 1.097 198 G CA -1.094 44.122 45.100 0.192 0.000 0.881 198 G HN 0.683 nan 8.290 nan 0.000 0.550 199 L N 2.660 123.966 121.223 0.139 0.000 3.154 199 L HA 0.446 4.756 4.340 -0.051 0.000 0.266 199 L C 1.592 178.524 176.870 0.103 0.000 1.300 199 L CA 0.035 54.951 54.840 0.125 0.000 1.028 199 L CB 0.248 42.408 42.059 0.168 0.000 1.412 199 L HN 0.776 nan 8.230 nan 0.000 0.564 200 G N -0.445 108.410 108.800 0.092 0.000 2.494 200 G HA2 0.314 4.244 3.960 -0.051 0.000 0.270 200 G HA3 0.314 4.244 3.960 -0.051 0.000 0.270 200 G C 1.064 176.008 174.900 0.073 0.000 1.423 200 G CA 0.248 45.393 45.100 0.074 0.000 1.055 200 G HN 0.248 nan 8.290 nan 0.000 0.536 201 G N -1.406 107.433 108.800 0.066 0.000 2.440 201 G HA2 -0.140 3.789 3.960 -0.051 0.000 0.218 201 G HA3 -0.140 3.789 3.960 -0.051 0.000 0.218 201 G C 1.607 176.553 174.900 0.076 0.000 1.154 201 G CA 1.489 46.634 45.100 0.074 0.000 0.767 201 G HN 0.415 nan 8.290 nan 0.000 0.552 202 V N 1.333 121.290 119.914 0.070 0.000 2.379 202 V HA 0.018 4.108 4.120 -0.051 0.000 0.245 202 V C 3.121 179.233 176.094 0.031 0.000 1.044 202 V CA 1.754 64.087 62.300 0.055 0.000 1.036 202 V CB -1.001 30.868 31.823 0.076 0.000 0.664 202 V HN 0.416 nan 8.190 nan 0.000 0.453 203 G N 0.088 108.920 108.800 0.053 0.000 2.418 203 G HA2 -0.199 3.730 3.960 -0.051 0.000 0.217 203 G HA3 -0.199 3.730 3.960 -0.051 0.000 0.217 203 G C 1.595 176.506 174.900 0.017 0.000 1.158 203 G CA 0.848 45.974 45.100 0.043 0.000 0.771 203 G HN 0.460 nan 8.290 nan 0.000 0.545 204 L N 0.754 122.007 121.223 0.049 0.000 2.131 204 L HA -0.070 4.239 4.340 -0.051 0.000 0.210 204 L C 3.126 180.028 176.870 0.054 0.000 1.092 204 L CA 1.054 55.930 54.840 0.059 0.000 0.759 204 L CB -0.271 41.839 42.059 0.086 0.000 0.903 204 L HN 0.171 nan 8.230 nan 0.000 0.435 205 S N -0.638 115.087 115.700 0.041 0.000 2.383 205 S HA -0.119 4.321 4.470 -0.051 0.000 0.227 205 S C 2.046 176.591 174.600 -0.093 0.000 1.026 205 S CA 0.921 59.127 58.200 0.010 0.000 0.981 205 S CB -0.093 63.067 63.200 -0.067 0.000 0.818 205 S HN 0.156 nan 8.310 nan 0.000 0.472 206 V N 2.150 121.962 119.914 -0.171 0.000 2.343 206 V HA -0.174 3.915 4.120 -0.051 0.000 0.247 206 V C 2.035 177.943 176.094 -0.309 0.000 1.051 206 V CA 1.523 63.607 62.300 -0.360 0.000 1.036 206 V CB -0.629 30.901 31.823 -0.487 0.000 0.654 206 V HN 0.457 nan 8.190 nan 0.000 0.451 207 I N -0.785 119.695 120.570 -0.150 0.000 2.179 207 I HA -0.317 3.823 4.170 -0.051 0.000 0.242 207 I C 2.529 178.625 176.117 -0.034 0.000 1.088 207 I CA 1.839 63.090 61.300 -0.081 0.000 1.357 207 I CB -0.312 37.680 38.000 -0.013 0.000 1.051 207 I HN 0.275 nan 8.210 nan 0.000 0.409 208 M N 0.228 119.854 119.600 0.042 0.000 2.108 208 M HA -0.173 4.277 4.480 -0.051 0.000 0.261 208 M C 2.357 178.723 176.300 0.110 0.000 1.066 208 M CA 2.167 57.564 55.300 0.162 0.000 1.107 208 M CB -0.900 31.900 32.600 0.334 0.000 1.356 208 M HN 0.389 nan 8.290 nan 0.000 0.406 209 G N -0.651 108.086 108.800 -0.106 0.000 2.402 209 G HA2 -0.186 3.744 3.960 -0.051 0.000 0.216 209 G HA3 -0.186 3.744 3.960 -0.051 0.000 0.216 209 G C 1.490 176.187 174.900 -0.338 0.000 1.162 209 G CA 0.939 45.715 45.100 -0.539 0.000 0.777 209 G HN 0.477 nan 8.290 nan 0.000 0.539 210 C N 0.101 119.247 119.300 -0.256 0.000 2.425 210 C HA 0.046 4.475 4.460 -0.051 0.000 0.277 210 C C 2.721 177.663 174.990 -0.080 0.000 1.280 210 C CA 1.186 60.105 59.018 -0.164 0.000 1.744 210 C CB -0.601 27.071 27.740 -0.113 0.000 1.989 210 C HN 0.578 nan 8.230 nan 0.000 0.491 211 K N 1.275 121.652 120.400 -0.038 0.000 2.025 211 K HA -0.096 4.193 4.320 -0.051 0.000 0.207 211 K C 2.138 178.748 176.600 0.018 0.000 1.049 211 K CA 1.531 57.824 56.287 0.011 0.000 0.933 211 K CB -0.328 32.198 32.500 0.043 0.000 0.714 211 K HN 0.369 nan 8.250 nan 0.000 0.438 212 A N 0.889 123.725 122.820 0.027 0.000 1.978 212 A HA -0.094 4.196 4.320 -0.051 0.000 0.220 212 A C 2.194 179.775 177.584 -0.005 0.000 1.170 212 A CA 1.819 53.889 52.037 0.055 0.000 0.636 212 A CB -0.672 18.409 19.000 0.135 0.000 0.810 212 A HN 0.487 nan 8.150 nan 0.000 0.448 213 A N -1.876 120.902 122.820 -0.069 0.000 2.206 213 A HA 0.396 4.686 4.320 -0.051 0.000 0.211 213 A C 1.775 179.339 177.584 -0.034 0.000 1.158 213 A CA 1.240 53.230 52.037 -0.078 0.000 0.761 213 A CB -0.875 18.035 19.000 -0.150 0.000 0.801 213 A HN 1.925 nan 8.150 nan 0.000 0.473 214 G N -1.729 107.065 108.800 -0.010 0.000 2.132 214 G HA2 0.124 4.053 3.960 -0.051 0.000 0.228 214 G HA3 0.124 4.053 3.960 -0.051 0.000 0.228 214 G C 0.394 175.306 174.900 0.020 0.000 1.000 214 G CA 0.263 45.369 45.100 0.010 0.000 0.693 214 G HN 1.564 nan 8.290 nan 0.000 0.515 215 A N -0.309 122.521 122.820 0.017 0.000 2.520 215 A HA 0.720 5.009 4.320 -0.051 0.000 0.235 215 A C 1.693 179.306 177.584 0.047 0.000 1.065 215 A CA 1.085 53.151 52.037 0.049 0.000 0.764 215 A CB 0.422 19.459 19.000 0.060 0.000 1.002 215 A HN 1.818 nan 8.150 nan 0.000 0.502 216 A N 2.382 125.236 122.820 0.057 0.000 1.975 216 A HA 0.187 4.477 4.320 -0.051 0.000 0.215 216 A C 1.182 178.790 177.584 0.041 0.000 1.170 216 A CA 0.778 52.841 52.037 0.044 0.000 0.656 216 A CB 0.067 19.093 19.000 0.043 0.000 0.821 216 A HN 0.755 nan 8.150 nan 0.000 0.449 217 R N -0.823 119.709 120.500 0.053 0.000 2.575 217 R HA 0.663 4.973 4.340 -0.051 0.000 0.293 217 R C -1.771 174.560 176.300 0.052 0.000 0.983 217 R CA -0.299 55.826 56.100 0.042 0.000 0.887 217 R CB 1.808 32.131 30.300 0.037 0.000 1.184 217 R HN 0.223 nan 8.270 nan 0.000 0.445 218 I N 4.815 125.405 120.570 0.032 0.000 2.476 218 I HA 0.348 4.488 4.170 -0.051 0.000 0.281 218 I C -0.437 175.680 176.117 0.000 0.000 1.040 218 I CA -0.519 60.803 61.300 0.036 0.000 1.094 218 I CB 1.776 39.790 38.000 0.024 0.000 1.219 218 I HN 0.442 nan 8.210 nan 0.000 0.450 219 I N 5.559 126.126 120.570 -0.004 0.000 2.297 219 I HA 0.343 4.482 4.170 -0.051 0.000 0.291 219 I C 0.946 177.005 176.117 -0.097 0.000 1.033 219 I CA -0.203 61.056 61.300 -0.068 0.000 1.253 219 I CB 1.121 39.074 38.000 -0.078 0.000 1.396 219 I HN 0.596 nan 8.210 nan 0.000 0.476 220 G N 5.737 114.454 108.800 -0.137 0.000 2.372 220 G HA2 0.531 4.461 3.960 -0.051 0.000 0.283 220 G HA3 0.531 4.461 3.960 -0.051 0.000 0.283 220 G C -0.628 174.155 174.900 -0.195 0.000 1.177 220 G CA -0.247 44.780 45.100 -0.121 0.000 0.842 220 G HN 0.362 nan 8.290 nan 0.000 0.503 221 V N 3.068 122.894 119.914 -0.147 0.000 2.444 221 V HA 0.554 4.643 4.120 -0.051 0.000 0.294 221 V C -0.823 175.309 176.094 0.064 0.000 1.022 221 V CA -0.687 61.516 62.300 -0.162 0.000 0.850 221 V CB 1.722 33.205 31.823 -0.568 0.000 0.992 221 V HN 0.818 nan 8.190 nan 0.000 0.426 222 D N 2.571 123.130 120.400 0.265 0.000 2.717 222 D HA 0.342 4.952 4.640 -0.051 0.000 0.223 222 D C 0.529 176.958 176.300 0.216 0.000 1.240 222 D CA -0.471 53.681 54.000 0.254 0.000 0.801 222 D CB 2.526 43.497 40.800 0.285 0.000 1.556 222 D HN 0.488 nan 8.370 nan 0.000 0.462 223 I N -0.362 120.281 120.570 0.121 0.000 3.428 223 I HA 0.201 4.340 4.170 -0.051 0.000 0.286 223 I C 0.530 176.634 176.117 -0.021 0.000 1.287 223 I CA 0.084 61.429 61.300 0.074 0.000 1.396 223 I CB -0.069 37.976 38.000 0.076 0.000 1.062 223 I HN -0.035 nan 8.210 nan 0.000 0.471 224 N N 3.072 121.724 118.700 -0.081 0.000 2.589 224 N HA 0.101 4.811 4.740 -0.051 0.000 0.232 224 N C 0.900 176.139 175.510 -0.451 0.000 1.015 224 N CA -0.431 52.516 53.050 -0.171 0.000 0.931 224 N CB 0.963 39.399 38.487 -0.085 0.000 1.150 224 N HN 0.393 nan 8.380 nan 0.000 0.512 225 K N 1.478 121.507 120.400 -0.619 0.000 2.442 225 K HA -0.053 4.236 4.320 -0.051 0.000 0.198 225 K C -0.104 176.068 176.600 -0.713 0.000 1.044 225 K CA 0.932 56.507 56.287 -1.187 0.000 0.948 225 K CB 0.264 32.401 32.500 -0.605 0.000 0.762 225 K HN 0.222 nan 8.250 nan 0.000 0.472 226 D N 1.395 121.585 120.400 -0.350 0.000 2.350 226 D HA -0.062 4.548 4.640 -0.051 0.000 0.216 226 D C 1.115 177.347 176.300 -0.113 0.000 0.968 226 D CA 0.717 54.615 54.000 -0.169 0.000 0.894 226 D CB 0.186 40.932 40.800 -0.091 0.000 0.909 226 D HN 0.196 nan 8.370 nan 0.000 0.520 227 K N -0.070 120.233 120.400 -0.163 0.000 2.426 227 K HA 0.049 4.339 4.320 -0.051 0.000 0.193 227 K C 1.366 178.087 176.600 0.202 0.000 1.028 227 K CA -0.024 56.273 56.287 0.017 0.000 1.047 227 K CB -0.029 32.499 32.500 0.048 0.000 0.821 227 K HN 0.155 nan 8.250 nan 0.000 0.513 228 F N 1.240 121.207 119.950 0.028 0.000 2.206 228 F HA 0.015 4.511 4.527 -0.051 0.000 0.298 228 F C 2.362 178.177 175.800 0.025 0.000 1.090 228 F CA 0.178 58.193 58.000 0.025 0.000 1.323 228 F CB -1.241 37.773 39.000 0.023 0.000 1.028 228 F HN -0.036 nan 8.300 nan 0.000 0.492 229 A N -0.016 122.931 122.820 0.211 0.000 1.902 229 A HA -0.232 4.058 4.320 -0.051 0.000 0.217 229 A C 2.236 179.880 177.584 0.102 0.000 1.181 229 A CA 1.978 54.092 52.037 0.128 0.000 0.623 229 A CB -0.604 18.448 19.000 0.086 0.000 0.818 229 A HN 0.205 nan 8.150 nan 0.000 0.443 230 K N 0.248 120.708 120.400 0.101 0.000 2.097 230 K HA 0.105 4.394 4.320 -0.051 0.000 0.205 230 K C 1.931 178.585 176.600 0.089 0.000 1.050 230 K CA 1.474 57.811 56.287 0.084 0.000 0.938 230 K CB -0.590 31.956 32.500 0.077 0.000 0.718 230 K HN 0.304 nan 8.250 nan 0.000 0.442 231 A N 0.886 123.773 122.820 0.112 0.000 1.902 231 A HA -0.180 4.109 4.320 -0.051 0.000 0.217 231 A C 1.941 179.561 177.584 0.061 0.000 1.181 231 A CA 1.861 53.952 52.037 0.091 0.000 0.623 231 A CB -0.419 18.646 19.000 0.109 0.000 0.818 231 A HN 0.369 nan 8.150 nan 0.000 0.443 232 K N -0.452 119.985 120.400 0.060 0.000 2.155 232 K HA -0.091 4.199 4.320 -0.051 0.000 0.203 232 K C 1.908 178.535 176.600 0.044 0.000 1.052 232 K CA 1.273 57.583 56.287 0.038 0.000 0.948 232 K CB -0.130 32.392 32.500 0.037 0.000 0.728 232 K HN 0.596 nan 8.250 nan 0.000 0.448 233 E N 0.444 120.677 120.200 0.054 0.000 2.118 233 E HA -0.167 4.152 4.350 -0.051 0.000 0.195 233 E C 1.757 178.391 176.600 0.057 0.000 0.992 233 E CA 1.624 58.055 56.400 0.052 0.000 0.804 233 E CB 0.037 29.769 29.700 0.053 0.000 0.741 233 E HN 0.240 nan 8.360 nan 0.000 0.458 234 V N -3.977 115.975 119.914 0.064 0.000 3.649 234 V HA 0.420 4.509 4.120 -0.051 0.000 0.275 234 V C 1.124 177.258 176.094 0.067 0.000 1.281 234 V CA 0.707 63.053 62.300 0.076 0.000 1.143 234 V CB 0.532 32.410 31.823 0.092 0.000 0.892 234 V HN 0.278 nan 8.190 nan 0.000 0.441 235 G N -0.561 108.268 108.800 0.049 0.000 2.672 235 G HA2 0.120 4.049 3.960 -0.051 0.000 0.197 235 G HA3 0.120 4.049 3.960 -0.051 0.000 0.197 235 G C 0.427 175.339 174.900 0.021 0.000 0.995 235 G CA 0.003 45.126 45.100 0.037 0.000 0.754 235 G HN 1.317 nan 8.290 nan 0.000 0.505 236 A N 1.099 123.928 122.820 0.015 0.000 2.511 236 A HA 0.561 4.850 4.320 -0.051 0.000 0.242 236 A C 1.653 179.230 177.584 -0.012 0.000 1.069 236 A CA 1.566 53.599 52.037 -0.006 0.000 0.763 236 A CB 0.291 19.274 19.000 -0.027 0.000 1.001 236 A HN 1.247 nan 8.150 nan 0.000 0.498 237 T N -0.382 114.163 114.554 -0.017 0.000 3.067 237 T HA 0.253 4.573 4.350 -0.051 0.000 0.257 237 T C 0.345 175.024 174.700 -0.035 0.000 1.105 237 T CA 0.983 63.074 62.100 -0.015 0.000 1.104 237 T CB -0.200 68.666 68.868 -0.004 0.000 0.925 237 T HN 0.758 nan 8.240 nan 0.000 0.498 238 E N -1.123 119.036 120.200 -0.069 0.000 2.401 238 E HA 0.570 4.890 4.350 -0.051 0.000 0.280 238 E C -1.802 174.670 176.600 -0.213 0.000 1.039 238 E CA -1.044 55.290 56.400 -0.110 0.000 0.814 238 E CB 1.954 31.604 29.700 -0.083 0.000 1.275 238 E HN 0.114 nan 8.360 nan 0.000 0.448 239 C N 1.290 120.381 119.300 -0.349 0.000 2.698 239 C HA 0.763 5.192 4.460 -0.051 0.000 0.309 239 C C -0.808 173.812 174.990 -0.617 0.000 1.186 239 C CA -0.658 57.945 59.018 -0.691 0.000 1.474 239 C CB 1.264 28.129 27.740 -1.459 0.000 2.020 239 C HN 0.540 nan 8.230 nan 0.000 0.474 240 V N 1.143 120.762 119.914 -0.491 0.000 2.709 240 V HA 0.674 4.763 4.120 -0.051 0.000 0.308 240 V C -0.871 175.296 176.094 0.123 0.000 1.062 240 V CA -0.435 61.807 62.300 -0.095 0.000 0.901 240 V CB 1.881 33.677 31.823 -0.046 0.000 1.003 240 V HN 0.821 nan 8.190 nan 0.000 0.425 241 N N 4.661 123.595 118.700 0.389 0.000 2.457 241 N HA 0.516 5.225 4.740 -0.051 0.000 0.250 241 N C -1.886 173.822 175.510 0.330 0.000 0.982 241 N CA -2.322 50.974 53.050 0.411 0.000 0.941 241 N CB 2.011 40.724 38.487 0.376 0.000 1.120 241 N HN 0.399 nan 8.380 nan 0.000 0.505 242 P HA -0.144 nan 4.420 nan 0.000 0.218 242 P C 0.661 178.107 177.300 0.242 0.000 1.146 242 P CA 1.371 64.599 63.100 0.213 0.000 0.813 242 P CB 0.339 32.119 31.700 0.133 0.000 0.778 243 Q N -1.071 118.837 119.800 0.179 0.000 2.364 243 Q HA -0.117 4.192 4.340 -0.051 0.000 0.207 243 Q C 0.983 177.040 176.000 0.096 0.000 0.970 243 Q CA 0.819 56.694 55.803 0.119 0.000 0.888 243 Q CB -0.343 28.442 28.738 0.079 0.000 0.951 243 Q HN 0.314 nan 8.270 nan 0.000 0.469 244 D N -0.868 119.591 120.400 0.098 0.000 2.355 244 D HA -0.009 4.601 4.640 -0.051 0.000 0.218 244 D C -0.536 175.607 176.300 -0.262 0.000 1.004 244 D CA 0.636 54.573 54.000 -0.105 0.000 0.880 244 D CB 0.233 40.894 40.800 -0.231 0.000 0.911 244 D HN 0.158 nan 8.370 nan 0.000 0.528 245 Y N -0.058 120.260 120.300 0.031 0.000 2.468 245 Y HA 0.302 4.822 4.550 -0.050 0.000 0.342 245 Y C 1.513 177.426 175.900 0.022 0.000 1.021 245 Y CA -0.864 57.250 58.100 0.023 0.000 1.079 245 Y CB 1.696 40.169 38.460 0.021 0.000 1.226 245 Y HN -0.413 nan 8.280 nan 0.000 0.460 246 K N 0.912 121.411 120.400 0.166 0.000 2.167 246 K HA 0.039 4.329 4.320 -0.051 0.000 0.203 246 K C 0.012 176.674 176.600 0.103 0.000 1.052 246 K CA 0.776 57.125 56.287 0.104 0.000 0.956 246 K CB 0.191 32.731 32.500 0.066 0.000 0.735 246 K HN 0.515 nan 8.250 nan 0.000 0.451 247 K N 1.520 121.994 120.400 0.123 0.000 2.098 247 K HA 0.188 4.478 4.320 -0.051 0.000 0.257 247 K C -2.489 174.147 176.600 0.059 0.000 0.999 247 K CA -2.083 54.247 56.287 0.072 0.000 0.924 247 K CB 0.521 33.050 32.500 0.049 0.000 1.028 247 K HN -0.127 nan 8.250 nan 0.000 0.466 248 P HA -0.029 nan 4.420 nan 0.000 0.272 248 P C 0.608 177.905 177.300 -0.004 0.000 1.223 248 P CA -0.198 62.920 63.100 0.030 0.000 0.784 248 P CB 0.502 32.218 31.700 0.026 0.000 0.923 249 I N 1.955 122.535 120.570 0.017 0.000 2.248 249 I HA -0.289 3.851 4.170 -0.051 0.000 0.248 249 I C 2.205 178.318 176.117 -0.007 0.000 1.107 249 I CA 1.754 63.037 61.300 -0.029 0.000 1.373 249 I CB -0.849 37.187 38.000 0.060 0.000 1.055 249 I HN 0.384 nan 8.210 nan 0.000 0.418 250 Q N 0.331 120.167 119.800 0.060 0.000 2.170 250 Q HA -0.239 4.070 4.340 -0.051 0.000 0.203 250 Q C 1.832 177.820 176.000 -0.020 0.000 0.976 250 Q CA 1.969 57.800 55.803 0.047 0.000 0.858 250 Q CB -0.936 27.812 28.738 0.017 0.000 0.907 250 Q HN 0.639 nan 8.270 nan 0.000 0.433 251 E N 0.574 120.752 120.200 -0.037 0.000 2.107 251 E HA -0.058 4.262 4.350 -0.051 0.000 0.191 251 E C 2.249 178.804 176.600 -0.075 0.000 0.982 251 E CA 1.021 57.392 56.400 -0.048 0.000 0.809 251 E CB 0.138 29.819 29.700 -0.031 0.000 0.756 251 E HN 0.157 nan 8.360 nan 0.000 0.459 252 V N 1.497 121.332 119.914 -0.131 0.000 2.295 252 V HA -0.258 3.832 4.120 -0.051 0.000 0.246 252 V C 2.272 178.262 176.094 -0.174 0.000 1.049 252 V CA 1.502 63.670 62.300 -0.219 0.000 1.024 252 V CB -0.394 31.119 31.823 -0.517 0.000 0.648 252 V HN 0.264 nan 8.190 nan 0.000 0.447 253 L N -0.491 120.643 121.223 -0.148 0.000 2.093 253 L HA -0.142 4.168 4.340 -0.051 0.000 0.208 253 L C 2.625 179.456 176.870 -0.065 0.000 1.085 253 L CA 1.733 56.512 54.840 -0.102 0.000 0.755 253 L CB -0.930 41.091 42.059 -0.063 0.000 0.904 253 L HN 0.339 nan 8.230 nan 0.000 0.435 254 T N -0.914 113.604 114.554 -0.059 0.000 2.746 254 T HA -0.257 4.063 4.350 -0.051 0.000 0.267 254 T C 1.780 176.451 174.700 -0.050 0.000 1.039 254 T CA 1.630 63.695 62.100 -0.057 0.000 1.142 254 T CB -0.105 68.727 68.868 -0.061 0.000 0.866 254 T HN 0.376 nan 8.240 nan 0.000 0.444 255 E N 0.442 120.612 120.200 -0.049 0.000 2.072 255 E HA -0.070 4.250 4.350 -0.051 0.000 0.191 255 E C 2.187 178.770 176.600 -0.028 0.000 0.985 255 E CA 0.842 57.222 56.400 -0.034 0.000 0.801 255 E CB -0.143 29.542 29.700 -0.026 0.000 0.750 255 E HN 0.462 nan 8.360 nan 0.000 0.452 256 M N 0.381 119.957 119.600 -0.039 0.000 2.159 256 M HA -0.123 4.327 4.480 -0.051 0.000 0.263 256 M C 2.012 178.300 176.300 -0.019 0.000 1.063 256 M CA 1.644 56.926 55.300 -0.029 0.000 1.110 256 M CB 0.071 32.643 32.600 -0.048 0.000 1.374 256 M HN 0.101 nan 8.290 nan 0.000 0.411 257 S N -0.842 114.844 115.700 -0.024 0.000 2.597 257 S HA 0.139 4.579 4.470 -0.051 0.000 0.224 257 S C 0.318 174.912 174.600 -0.010 0.000 0.955 257 S CA -0.446 57.747 58.200 -0.012 0.000 0.933 257 S CB -0.419 62.772 63.200 -0.014 0.000 0.788 257 S HN 0.487 nan 8.310 nan 0.000 0.488 258 N N 1.368 120.060 118.700 -0.014 0.000 2.727 258 N HA -0.176 4.534 4.740 -0.051 0.000 0.249 258 N C 0.710 176.207 175.510 -0.021 0.000 1.048 258 N CA 1.050 54.092 53.050 -0.012 0.000 0.714 258 N CB -1.625 36.862 38.487 -0.000 0.000 0.959 258 N HN 1.010 nan 8.380 nan 0.000 0.544 259 G N -2.049 106.728 108.800 -0.039 0.000 2.273 259 G HA2 0.335 4.265 3.960 -0.051 0.000 0.162 259 G HA3 0.335 4.265 3.960 -0.051 0.000 0.162 259 G C 0.262 175.101 174.900 -0.101 0.000 1.006 259 G CA 0.356 45.418 45.100 -0.064 0.000 0.704 259 G HN 1.413 nan 8.290 nan 0.000 0.487 260 G N -1.578 107.170 108.800 -0.086 0.000 2.627 260 G HA2 0.494 4.423 3.960 -0.051 0.000 0.680 260 G HA3 0.494 4.423 3.960 -0.051 0.000 0.680 260 G C -0.025 174.819 174.900 -0.093 0.000 1.341 260 G CA 0.115 45.148 45.100 -0.112 0.000 0.835 260 G HN 1.868 nan 8.290 nan 0.000 0.643 261 V N -0.551 119.320 119.914 -0.071 0.000 3.083 261 V HA 0.583 4.673 4.120 -0.051 0.000 0.306 261 V C 1.099 177.138 176.094 -0.090 0.000 1.077 261 V CA 0.640 62.920 62.300 -0.033 0.000 1.073 261 V CB 1.510 33.346 31.823 0.021 0.000 1.081 261 V HN 0.709 nan 8.190 nan 0.000 0.474 262 D N 0.732 121.090 120.400 -0.071 0.000 2.123 262 D HA 0.081 4.690 4.640 -0.051 0.000 0.200 262 D C -0.085 175.791 176.300 -0.707 0.000 0.976 262 D CA 1.884 55.688 54.000 -0.328 0.000 0.831 262 D CB 0.113 40.743 40.800 -0.284 0.000 0.974 262 D HN 0.565 nan 8.370 nan 0.000 0.469 263 F N 0.077 120.030 119.950 0.005 0.000 2.557 263 F HA 0.241 4.737 4.527 -0.051 0.000 0.316 263 F C 0.030 175.736 175.800 -0.157 0.000 1.141 263 F CA -0.998 56.930 58.000 -0.119 0.000 0.922 263 F CB 2.059 41.030 39.000 -0.049 0.000 1.194 263 F HN -0.318 nan 8.300 nan 0.000 0.443 264 S N 1.729 117.320 115.700 -0.180 0.000 2.568 264 S HA 0.884 5.324 4.470 -0.051 0.000 0.293 264 S C -1.374 172.992 174.600 -0.390 0.000 1.089 264 S CA -0.700 57.459 58.200 -0.067 0.000 0.945 264 S CB 1.787 65.025 63.200 0.064 0.000 1.077 264 S HN 0.318 nan 8.310 nan 0.000 0.485 265 F N 0.571 120.655 119.950 0.223 0.000 2.539 265 F HA 0.475 4.971 4.527 -0.053 0.000 0.318 265 F C 0.153 176.062 175.800 0.181 0.000 1.135 265 F CA -0.647 57.456 58.000 0.172 0.000 0.915 265 F CB 1.889 40.973 39.000 0.140 0.000 1.176 265 F HN 0.611 nan 8.300 nan 0.000 0.440 266 E N 3.102 123.437 120.200 0.225 0.000 2.115 266 E HA 0.408 4.727 4.350 -0.051 0.000 0.282 266 E C -0.817 175.905 176.600 0.203 0.000 0.987 266 E CA -0.127 56.357 56.400 0.140 0.000 0.797 266 E CB 1.560 31.265 29.700 0.009 0.000 1.086 266 E HN 0.522 nan 8.360 nan 0.000 0.397 267 V N 6.673 126.729 119.914 0.236 0.000 2.778 267 V HA 0.224 4.314 4.120 -0.051 0.000 0.356 267 V C 0.796 176.998 176.094 0.180 0.000 1.283 267 V CA -0.083 62.333 62.300 0.193 0.000 1.247 267 V CB -0.387 31.543 31.823 0.178 0.000 1.408 267 V HN 0.617 nan 8.190 nan 0.000 0.620 268 I N 0.522 121.198 120.570 0.176 0.000 3.623 268 I HA 0.577 4.717 4.170 -0.051 0.000 0.253 268 I C 1.572 177.789 176.117 0.167 0.000 1.144 268 I CA 0.796 62.198 61.300 0.170 0.000 1.461 268 I CB 0.600 38.708 38.000 0.179 0.000 1.575 268 I HN 0.450 nan 8.210 nan 0.000 0.445 269 G N 2.349 111.229 108.800 0.132 0.000 2.337 269 G HA2 -0.105 3.825 3.960 -0.051 0.000 0.134 269 G HA3 -0.105 3.825 3.960 -0.051 0.000 0.134 269 G C -0.261 174.676 174.900 0.061 0.000 1.052 269 G CA -0.677 44.484 45.100 0.102 0.000 0.737 269 G HN 0.203 nan 8.290 nan 0.000 0.485 270 R N -0.673 119.863 120.500 0.061 0.000 2.686 270 R HA 0.628 4.938 4.340 -0.051 0.000 0.286 270 R C 1.484 177.806 176.300 0.036 0.000 0.969 270 R CA -1.000 55.128 56.100 0.047 0.000 0.898 270 R CB 1.366 31.705 30.300 0.064 0.000 1.183 270 R HN 0.077 nan 8.270 nan 0.000 0.456 271 L N 1.287 122.527 121.223 0.029 0.000 2.083 271 L HA -0.213 4.097 4.340 -0.051 0.000 0.209 271 L C 1.681 178.575 176.870 0.040 0.000 1.083 271 L CA 1.466 56.328 54.840 0.036 0.000 0.752 271 L CB -0.394 41.683 42.059 0.030 0.000 0.899 271 L HN 0.742 nan 8.230 nan 0.000 0.433 272 D N -0.991 119.428 120.400 0.033 0.000 2.178 272 D HA -0.171 4.439 4.640 -0.051 0.000 0.202 272 D C 1.894 178.194 176.300 -0.000 0.000 0.974 272 D CA 1.694 55.709 54.000 0.024 0.000 0.841 272 D CB -0.754 40.067 40.800 0.035 0.000 0.953 272 D HN 0.352 nan 8.370 nan 0.000 0.478 273 T N -2.131 112.422 114.554 -0.001 0.000 3.023 273 T HA 0.051 4.371 4.350 -0.051 0.000 0.266 273 T C 2.121 176.686 174.700 -0.225 0.000 1.093 273 T CA 0.466 62.506 62.100 -0.100 0.000 1.129 273 T CB -0.375 68.507 68.868 0.023 0.000 0.899 273 T HN 0.070 nan 8.240 nan 0.000 0.491 274 M N 0.961 120.527 119.600 -0.058 0.000 2.086 274 M HA -0.027 4.423 4.480 -0.051 0.000 0.261 274 M C 2.432 178.759 176.300 0.045 0.000 1.067 274 M CA 1.272 56.599 55.300 0.046 0.000 1.116 274 M CB -0.542 32.161 32.600 0.171 0.000 1.348 274 M HN 0.131 nan 8.290 nan 0.000 0.407 275 V N 0.257 120.179 119.914 0.013 0.000 2.427 275 V HA -0.203 3.887 4.120 -0.051 0.000 0.248 275 V C 2.620 178.593 176.094 -0.202 0.000 1.051 275 V CA 1.860 64.096 62.300 -0.106 0.000 1.048 275 V CB -1.221 30.577 31.823 -0.042 0.000 0.666 275 V HN 0.502 nan 8.190 nan 0.000 0.456 276 A N 0.194 122.908 122.820 -0.177 0.000 1.902 276 A HA -0.117 4.173 4.320 -0.051 0.000 0.217 276 A C 2.436 179.855 177.584 -0.276 0.000 1.181 276 A CA 2.065 54.005 52.037 -0.161 0.000 0.623 276 A CB -0.781 18.198 19.000 -0.036 0.000 0.818 276 A HN 0.558 nan 8.150 nan 0.000 0.443 277 A N -0.538 121.923 122.820 -0.599 0.000 1.902 277 A HA -0.037 4.253 4.320 -0.051 0.000 0.217 277 A C 2.146 179.544 177.584 -0.310 0.000 1.181 277 A CA 1.751 53.434 52.037 -0.590 0.000 0.623 277 A CB -0.591 17.967 19.000 -0.736 0.000 0.818 277 A HN 0.727 nan 8.150 nan 0.000 0.443 278 L N -0.417 120.565 121.223 -0.402 0.000 2.056 278 L HA -0.063 4.247 4.340 -0.051 0.000 0.207 278 L C 2.533 179.167 176.870 -0.394 0.000 1.078 278 L CA 2.550 57.054 54.840 -0.560 0.000 0.749 278 L CB -0.726 40.651 42.059 -1.138 0.000 0.901 278 L HN 0.305 nan 8.230 nan 0.000 0.433 279 S N -1.259 114.251 115.700 -0.317 0.000 2.419 279 S HA -0.209 4.231 4.470 -0.051 0.000 0.233 279 S C 2.237 176.744 174.600 -0.155 0.000 1.016 279 S CA 1.225 59.293 58.200 -0.221 0.000 0.974 279 S CB -0.816 62.285 63.200 -0.166 0.000 0.786 279 S HN 0.793 nan 8.310 nan 0.000 0.492 280 C N 1.035 120.273 119.300 -0.103 0.000 2.522 280 C HA 0.416 4.846 4.460 -0.051 0.000 0.271 280 C C 1.314 176.255 174.990 -0.082 0.000 1.425 280 C CA -1.481 57.510 59.018 -0.046 0.000 1.751 280 C CB -2.373 25.417 27.740 0.083 0.000 1.775 280 C HN 0.532 nan 8.230 nan 0.000 0.557 281 C N 1.940 121.157 119.300 -0.139 0.000 2.520 281 C HA 0.341 4.770 4.460 -0.051 0.000 0.376 281 C C 0.645 175.494 174.990 -0.234 0.000 1.268 281 C CA -0.172 58.740 59.018 -0.177 0.000 2.414 281 C CB 0.252 27.863 27.740 -0.216 0.000 2.521 281 C HN 0.614 nan 8.230 nan 0.000 0.618 282 Q N 1.882 121.496 119.800 -0.310 0.000 2.286 282 Q HA -0.035 4.275 4.340 -0.051 0.000 0.290 282 Q C 1.297 177.034 176.000 -0.439 0.000 1.049 282 Q CA 0.642 56.176 55.803 -0.448 0.000 0.923 282 Q CB 0.547 28.839 28.738 -0.744 0.000 1.183 282 Q HN 0.956 nan 8.270 nan 0.000 0.383 283 E N 3.217 123.212 120.200 -0.342 0.000 2.204 283 E HA -0.172 4.148 4.350 -0.051 0.000 0.195 283 E C 0.919 177.371 176.600 -0.246 0.000 0.990 283 E CA 1.300 57.547 56.400 -0.254 0.000 0.821 283 E CB 0.004 29.594 29.700 -0.183 0.000 0.750 283 E HN 0.571 nan 8.360 nan 0.000 0.477 284 A N 0.365 122.990 122.820 -0.324 0.000 2.063 284 A HA 0.076 4.365 4.320 -0.051 0.000 0.211 284 A C 1.047 178.568 177.584 -0.105 0.000 1.177 284 A CA 0.527 52.459 52.037 -0.175 0.000 0.759 284 A CB -0.155 18.794 19.000 -0.086 0.000 0.857 284 A HN 0.545 nan 8.150 nan 0.000 0.468 285 Y N -3.233 117.004 120.300 -0.105 0.000 2.791 285 Y HA 0.532 5.051 4.550 -0.051 0.000 0.263 285 Y C 0.638 176.424 175.900 -0.189 0.000 1.089 285 Y CA -1.223 56.803 58.100 -0.123 0.000 1.253 285 Y CB -0.821 37.572 38.460 -0.112 0.000 1.360 285 Y HN 0.077 nan 8.280 nan 0.000 0.569 286 G N 1.165 109.805 108.800 -0.267 0.000 2.569 286 G HA2 0.465 4.395 3.960 -0.051 0.000 0.249 286 G HA3 0.465 4.395 3.960 -0.051 0.000 0.249 286 G C -1.048 173.732 174.900 -0.200 0.000 1.216 286 G CA -0.209 44.733 45.100 -0.263 0.000 0.845 286 G HN 0.112 nan 8.290 nan 0.000 0.568 287 V N 0.188 119.957 119.914 -0.241 0.000 2.588 287 V HA 0.589 4.678 4.120 -0.051 0.000 0.304 287 V C -0.097 175.930 176.094 -0.111 0.000 1.042 287 V CA -0.714 61.522 62.300 -0.107 0.000 0.877 287 V CB 1.865 33.694 31.823 0.011 0.000 0.996 287 V HN 0.804 nan 8.190 nan 0.000 0.425 288 S N 3.679 119.346 115.700 -0.056 0.000 2.519 288 S HA 0.768 5.208 4.470 -0.051 0.000 0.309 288 S C -0.980 173.663 174.600 0.071 0.000 1.100 288 S CA -0.435 57.729 58.200 -0.059 0.000 1.059 288 S CB 1.522 64.659 63.200 -0.104 0.000 1.008 288 S HN 0.479 nan 8.310 nan 0.000 0.478 289 V N 6.508 126.380 119.914 -0.070 0.000 2.417 289 V HA 0.490 4.579 4.120 -0.051 0.000 0.291 289 V C -0.185 175.968 176.094 0.099 0.000 1.024 289 V CA -0.675 61.638 62.300 0.021 0.000 0.861 289 V CB 1.459 33.289 31.823 0.010 0.000 0.985 289 V HN 0.825 nan 8.190 nan 0.000 0.436 290 I N 4.973 125.582 120.570 0.065 0.000 2.312 290 I HA 0.231 4.371 4.170 -0.051 0.000 0.291 290 I C 0.695 176.852 176.117 0.066 0.000 1.031 290 I CA 0.032 61.363 61.300 0.051 0.000 1.293 290 I CB 1.492 39.452 38.000 -0.068 0.000 1.403 290 I HN 0.414 nan 8.210 nan 0.000 0.484 291 V N 5.170 125.153 119.914 0.116 0.000 3.307 291 V HA 0.167 4.257 4.120 -0.051 0.000 0.244 291 V C 1.306 177.468 176.094 0.113 0.000 1.196 291 V CA 0.223 62.596 62.300 0.120 0.000 1.132 291 V CB 0.216 32.129 31.823 0.151 0.000 0.875 291 V HN 0.832 nan 8.190 nan 0.000 0.468 292 G N 0.512 109.382 108.800 0.117 0.000 2.544 292 G HA2 0.377 4.307 3.960 -0.051 0.000 0.242 292 G HA3 0.377 4.307 3.960 -0.051 0.000 0.242 292 G C -0.508 174.452 174.900 0.100 0.000 1.247 292 G CA -0.043 45.133 45.100 0.127 0.000 0.840 292 G HN 0.074 nan 8.290 nan 0.000 0.578 293 V N 4.923 124.921 119.914 0.139 0.000 2.385 293 V HA 0.237 4.326 4.120 -0.051 0.000 0.269 293 V C -1.322 174.763 176.094 -0.014 0.000 1.043 293 V CA -1.083 61.263 62.300 0.076 0.000 0.906 293 V CB 1.207 33.122 31.823 0.152 0.000 0.995 293 V HN 0.680 nan 8.190 nan 0.000 0.467 294 P HA 0.331 nan 4.420 nan 0.000 0.276 294 P C -2.705 174.533 177.300 -0.103 0.000 1.261 294 P CA -1.826 61.240 63.100 -0.056 0.000 0.800 294 P CB 0.139 31.816 31.700 -0.039 0.000 1.066 295 P HA 0.067 nan 4.420 nan 0.000 0.268 295 P C -0.251 177.008 177.300 -0.067 0.000 1.205 295 P CA 0.245 63.287 63.100 -0.098 0.000 0.771 295 P CB 0.108 31.770 31.700 -0.063 0.000 0.858 296 D N 1.532 121.894 120.400 -0.063 0.000 2.525 296 D HA -0.016 4.594 4.640 -0.051 0.000 0.235 296 D C 0.142 176.424 176.300 -0.030 0.000 1.137 296 D CA 0.860 54.836 54.000 -0.040 0.000 0.868 296 D CB -0.045 40.736 40.800 -0.031 0.000 1.180 296 D HN 0.303 nan 8.370 nan 0.000 0.465 297 S N 0.850 116.534 115.700 -0.026 0.000 3.533 297 S HA -0.246 4.194 4.470 -0.051 0.000 0.347 297 S C -0.545 174.044 174.600 -0.019 0.000 1.101 297 S CA 0.571 58.759 58.200 -0.020 0.000 1.009 297 S CB -1.343 61.847 63.200 -0.016 0.000 0.916 297 S HN 0.663 nan 8.310 nan 0.000 0.496 298 Q N 0.392 120.179 119.800 -0.022 0.000 2.321 298 Q HA 0.464 4.774 4.340 -0.051 0.000 0.270 298 Q C -0.636 175.354 176.000 -0.016 0.000 1.032 298 Q CA -0.799 54.994 55.803 -0.016 0.000 0.784 298 Q CB 1.259 29.988 28.738 -0.015 0.000 1.264 298 Q HN 0.194 nan 8.270 nan 0.000 0.448 299 N N 1.375 120.069 118.700 -0.010 0.000 2.495 299 N HA 0.455 5.164 4.740 -0.051 0.000 0.280 299 N C -0.799 174.715 175.510 0.006 0.000 1.168 299 N CA -0.474 52.572 53.050 -0.007 0.000 0.978 299 N CB 0.850 39.335 38.487 -0.003 0.000 1.191 299 N HN 0.400 nan 8.380 nan 0.000 0.497 300 L N -1.801 119.432 121.223 0.017 0.000 2.358 300 L HA 0.768 5.078 4.340 -0.051 0.000 0.268 300 L C -0.047 176.854 176.870 0.052 0.000 1.032 300 L CA -0.471 54.395 54.840 0.044 0.000 0.805 300 L CB 1.068 43.177 42.059 0.082 0.000 1.253 300 L HN 0.187 nan 8.230 nan 0.000 0.452 301 S N 1.886 117.618 115.700 0.054 0.000 2.478 301 S HA 0.896 5.336 4.470 -0.051 0.000 0.312 301 S C -0.512 174.117 174.600 0.048 0.000 1.094 301 S CA -0.586 57.640 58.200 0.044 0.000 1.081 301 S CB 1.355 64.569 63.200 0.024 0.000 1.007 301 S HN 0.767 nan 8.310 nan 0.000 0.475 302 M N 1.405 121.033 119.600 0.047 0.000 2.644 302 M HA 0.502 4.952 4.480 -0.051 0.000 0.273 302 M C -1.044 175.254 176.300 -0.002 0.000 1.253 302 M CA -0.671 54.638 55.300 0.016 0.000 0.852 302 M CB 1.099 33.719 32.600 0.034 0.000 1.708 302 M HN 0.387 nan 8.290 nan 0.000 0.471 303 N N 2.065 120.742 118.700 -0.039 0.000 2.406 303 N HA 0.350 5.060 4.740 -0.051 0.000 0.251 303 N C -1.818 173.664 175.510 -0.046 0.000 1.069 303 N CA -1.754 51.273 53.050 -0.040 0.000 0.947 303 N CB 1.152 39.607 38.487 -0.053 0.000 1.111 303 N HN 0.512 nan 8.380 nan 0.000 0.497 304 P HA -0.151 nan 4.420 nan 0.000 0.222 304 P C 1.234 178.513 177.300 -0.036 0.000 1.147 304 P CA 0.931 64.023 63.100 -0.014 0.000 0.790 304 P CB 0.160 31.864 31.700 0.007 0.000 0.780 305 M N -0.985 118.589 119.600 -0.044 0.000 2.446 305 M HA -0.053 4.396 4.480 -0.051 0.000 0.263 305 M C 2.083 178.336 176.300 -0.079 0.000 1.066 305 M CA 0.949 56.218 55.300 -0.052 0.000 1.087 305 M CB -1.418 31.153 32.600 -0.049 0.000 1.406 305 M HN 0.026 nan 8.290 nan 0.000 0.459 306 L N -0.729 120.429 121.223 -0.108 0.000 2.131 306 L HA -0.203 4.106 4.340 -0.051 0.000 0.210 306 L C 2.206 178.984 176.870 -0.153 0.000 1.092 306 L CA 0.951 55.697 54.840 -0.158 0.000 0.759 306 L CB -0.487 41.432 42.059 -0.233 0.000 0.903 306 L HN 0.278 nan 8.230 nan 0.000 0.435 307 L N -1.510 119.648 121.223 -0.108 0.000 2.202 307 L HA -0.105 4.205 4.340 -0.051 0.000 0.205 307 L C 2.339 179.180 176.870 -0.047 0.000 1.083 307 L CA 0.110 54.909 54.840 -0.068 0.000 0.790 307 L CB -0.262 41.795 42.059 -0.003 0.000 0.942 307 L HN 0.159 nan 8.230 nan 0.000 0.452 308 L N 0.308 121.507 121.223 -0.040 0.000 2.127 308 L HA -0.210 4.100 4.340 -0.051 0.000 0.211 308 L C 2.699 179.546 176.870 -0.039 0.000 1.089 308 L CA 2.020 56.842 54.840 -0.030 0.000 0.757 308 L CB -0.481 41.562 42.059 -0.026 0.000 0.899 308 L HN 0.356 nan 8.230 nan 0.000 0.434 309 S N -1.615 114.050 115.700 -0.058 0.000 2.474 309 S HA 0.146 4.586 4.470 -0.051 0.000 0.235 309 S C 1.574 176.137 174.600 -0.062 0.000 0.997 309 S CA 0.684 58.846 58.200 -0.063 0.000 0.949 309 S CB -0.161 62.986 63.200 -0.087 0.000 0.766 309 S HN 0.682 nan 8.310 nan 0.000 0.517 310 G N 0.370 109.134 108.800 -0.060 0.000 2.613 310 G HA2 -0.091 3.839 3.960 -0.051 0.000 0.199 310 G HA3 -0.091 3.839 3.960 -0.051 0.000 0.199 310 G C 0.084 174.949 174.900 -0.059 0.000 0.991 310 G CA -0.661 44.412 45.100 -0.045 0.000 0.756 310 G HN 0.437 nan 8.290 nan 0.000 0.515 311 R N 0.744 121.188 120.500 -0.093 0.000 2.734 311 R HA 0.494 4.803 4.340 -0.051 0.000 0.266 311 R C -0.372 175.901 176.300 -0.045 0.000 1.044 311 R CA 0.739 56.774 56.100 -0.108 0.000 1.128 311 R CB 0.383 30.577 30.300 -0.176 0.000 1.010 311 R HN 0.129 nan 8.270 nan 0.000 0.461 312 T N 1.584 116.124 114.554 -0.023 0.000 2.807 312 T HA 0.251 4.571 4.350 -0.051 0.000 0.279 312 T C -1.351 173.422 174.700 0.122 0.000 0.993 312 T CA -0.483 61.647 62.100 0.050 0.000 0.970 312 T CB 0.898 69.794 68.868 0.046 0.000 0.950 312 T HN 0.390 nan 8.240 nan 0.000 0.441 313 W N 5.517 126.786 121.300 -0.052 0.000 2.600 313 W HA 0.598 5.231 4.660 -0.045 0.000 0.325 313 W C -0.722 175.769 176.519 -0.045 0.000 1.034 313 W CA -1.620 55.689 57.345 -0.060 0.000 1.226 313 W CB 0.976 30.400 29.460 -0.060 0.000 1.379 313 W HN 0.682 nan 8.180 nan 0.000 0.466 314 K N 3.782 124.243 120.400 0.101 0.000 2.533 314 K HA 0.929 5.218 4.320 -0.051 0.000 0.272 314 K C -0.568 175.976 176.600 -0.094 0.000 0.985 314 K CA -1.026 55.238 56.287 -0.039 0.000 0.876 314 K CB 1.908 34.412 32.500 0.008 0.000 1.452 314 K HN 0.513 nan 8.250 nan 0.000 0.439 315 G N -0.419 108.316 108.800 -0.107 0.000 2.658 315 G HA2 0.819 4.749 3.960 -0.051 0.000 0.292 315 G HA3 0.819 4.749 3.960 -0.051 0.000 0.292 315 G C -1.631 173.250 174.900 -0.032 0.000 1.320 315 G CA -0.757 44.297 45.100 -0.077 0.000 0.933 315 G HN 0.793 nan 8.290 nan 0.000 0.476 316 A N -0.569 122.253 122.820 0.003 0.000 2.612 316 A HA 0.743 5.032 4.320 -0.051 0.000 0.293 316 A C -1.375 176.248 177.584 0.065 0.000 1.075 316 A CA -0.565 51.482 52.037 0.017 0.000 0.680 316 A CB 1.080 20.080 19.000 -0.000 0.000 1.279 316 A HN 0.698 nan 8.150 nan 0.000 0.411 317 I N 0.757 121.383 120.570 0.094 0.000 2.412 317 I HA 0.471 4.611 4.170 -0.051 0.000 0.296 317 I C 0.202 176.485 176.117 0.276 0.000 0.987 317 I CA -0.412 61.004 61.300 0.194 0.000 1.180 317 I CB 1.283 39.395 38.000 0.186 0.000 1.340 317 I HN 0.779 nan 8.210 nan 0.000 0.455 318 F N 6.150 126.213 119.950 0.189 0.000 3.067 318 F HA -0.270 4.245 4.527 -0.019 0.000 0.279 318 F C 1.239 177.111 175.800 0.120 0.000 0.945 318 F CA 0.877 58.987 58.000 0.183 0.000 0.948 318 F CB -1.153 37.846 39.000 -0.002 0.000 0.898 318 F HN 0.860 nan 8.300 nan 0.000 0.746 319 G N 0.013 108.794 108.800 -0.032 0.000 2.187 319 G HA2 0.063 3.992 3.960 -0.051 0.000 0.261 319 G HA3 0.063 3.992 3.960 -0.051 0.000 0.261 319 G C 2.233 176.858 174.900 -0.460 0.000 1.000 319 G CA 1.183 46.118 45.100 -0.276 0.000 0.718 319 G HN 2.355 nan 8.290 nan 0.000 0.519 320 G N -2.115 106.558 108.800 -0.212 0.000 2.184 320 G HA2 -0.222 3.707 3.960 -0.051 0.000 0.264 320 G HA3 -0.222 3.707 3.960 -0.051 0.000 0.264 320 G C 0.380 175.183 174.900 -0.162 0.000 0.975 320 G CA 0.544 45.532 45.100 -0.187 0.000 0.642 320 G HN 1.182 nan 8.290 nan 0.000 0.536 321 F N 1.589 121.523 119.950 -0.028 0.000 2.484 321 F HA 0.442 4.934 4.527 -0.057 0.000 0.360 321 F C 1.279 177.153 175.800 0.123 0.000 1.101 321 F CA -0.275 57.730 58.000 0.007 0.000 1.251 321 F CB 0.756 39.677 39.000 -0.132 0.000 1.132 321 F HN -0.079 nan 8.300 nan 0.000 0.570 322 K N 1.833 122.413 120.400 0.299 0.000 2.379 322 K HA 0.087 4.377 4.320 -0.051 0.000 0.284 322 K C 1.122 177.854 176.600 0.219 0.000 1.044 322 K CA 0.131 56.534 56.287 0.193 0.000 0.974 322 K CB 0.796 33.374 32.500 0.131 0.000 0.962 322 K HN 0.785 nan 8.250 nan 0.000 0.474 323 S N 3.312 119.111 115.700 0.166 0.000 2.355 323 S HA -0.197 4.242 4.470 -0.051 0.000 0.222 323 S C 1.896 176.540 174.600 0.072 0.000 1.031 323 S CA 0.922 59.209 58.200 0.144 0.000 0.993 323 S CB -0.060 63.061 63.200 -0.132 0.000 0.859 323 S HN 0.639 nan 8.310 nan 0.000 0.453 324 K N 0.962 121.377 120.400 0.024 0.000 2.155 324 K HA -0.077 4.213 4.320 -0.051 0.000 0.203 324 K C 1.365 177.984 176.600 0.031 0.000 1.052 324 K CA 1.461 57.757 56.287 0.015 0.000 0.948 324 K CB -0.159 32.340 32.500 -0.002 0.000 0.728 324 K HN 0.311 nan 8.250 nan 0.000 0.448 325 D N -0.362 120.066 120.400 0.047 0.000 2.123 325 D HA -0.067 4.543 4.640 -0.051 0.000 0.200 325 D C 1.760 178.084 176.300 0.041 0.000 0.976 325 D CA 1.112 55.140 54.000 0.047 0.000 0.831 325 D CB 0.034 40.872 40.800 0.064 0.000 0.974 325 D HN 0.085 nan 8.370 nan 0.000 0.469 326 S N -0.217 115.511 115.700 0.047 0.000 2.421 326 S HA -0.011 4.429 4.470 -0.051 0.000 0.224 326 S C 2.314 176.862 174.600 -0.086 0.000 1.035 326 S CA 0.024 58.196 58.200 -0.047 0.000 0.953 326 S CB 0.120 63.237 63.200 -0.137 0.000 0.810 326 S HN 0.035 nan 8.310 nan 0.000 0.497 327 V N 3.140 123.058 119.914 0.007 0.000 2.287 327 V HA -0.129 3.961 4.120 -0.051 0.000 0.248 327 V C -0.813 175.293 176.094 0.020 0.000 1.053 327 V CA 1.890 64.210 62.300 0.033 0.000 1.027 327 V CB -1.656 30.223 31.823 0.092 0.000 0.646 327 V HN 0.332 nan 8.190 nan 0.000 0.447 328 P HA -0.110 nan 4.420 nan 0.000 0.218 328 P C 1.538 178.851 177.300 0.022 0.000 1.149 328 P CA 1.321 64.434 63.100 0.021 0.000 0.817 328 P CB -0.039 31.671 31.700 0.017 0.000 0.785 329 K N -0.634 119.773 120.400 0.012 0.000 2.097 329 K HA -0.029 4.261 4.320 -0.051 0.000 0.205 329 K C 2.024 178.651 176.600 0.046 0.000 1.050 329 K CA 1.028 57.327 56.287 0.021 0.000 0.938 329 K CB -0.635 31.874 32.500 0.015 0.000 0.718 329 K HN 0.143 nan 8.250 nan 0.000 0.442 330 L N 0.526 121.765 121.223 0.026 0.000 2.093 330 L HA -0.157 4.152 4.340 -0.051 0.000 0.208 330 L C 2.262 179.269 176.870 0.229 0.000 1.085 330 L CA 0.704 55.631 54.840 0.146 0.000 0.755 330 L CB -0.328 41.738 42.059 0.012 0.000 0.904 330 L HN -0.029 nan 8.230 nan 0.000 0.435 331 V N -0.000 119.986 119.914 0.121 0.000 2.343 331 V HA -0.277 3.813 4.120 -0.051 0.000 0.247 331 V C 2.731 178.869 176.094 0.073 0.000 1.051 331 V CA 1.783 64.145 62.300 0.103 0.000 1.036 331 V CB -0.850 31.009 31.823 0.061 0.000 0.654 331 V HN 0.479 nan 8.190 nan 0.000 0.451 332 A N -0.199 122.646 122.820 0.041 0.000 1.933 332 A HA -0.240 4.049 4.320 -0.051 0.000 0.218 332 A C 1.964 179.524 177.584 -0.040 0.000 1.175 332 A CA 1.958 53.995 52.037 0.001 0.000 0.628 332 A CB -0.563 18.441 19.000 0.007 0.000 0.814 332 A HN 0.537 nan 8.150 nan 0.000 0.444 333 D N -1.037 119.354 120.400 -0.015 0.000 2.117 333 D HA -0.127 4.482 4.640 -0.051 0.000 0.197 333 D C 1.581 177.662 176.300 -0.365 0.000 0.987 333 D CA 1.194 55.150 54.000 -0.074 0.000 0.829 333 D CB -0.470 40.406 40.800 0.127 0.000 0.961 333 D HN 0.460 nan 8.370 nan 0.000 0.460 334 F N 1.242 120.764 119.950 -0.713 0.000 2.126 334 F HA -0.191 4.307 4.527 -0.048 0.000 0.299 334 F C 2.116 177.635 175.800 -0.470 0.000 1.096 334 F CA 1.208 58.639 58.000 -0.948 0.000 1.255 334 F CB -0.174 38.388 39.000 -0.730 0.000 0.997 334 F HN -0.171 nan 8.300 nan 0.000 0.479 335 M N 0.138 119.537 119.600 -0.335 0.000 2.279 335 M HA -0.051 4.399 4.480 -0.051 0.000 0.264 335 M C 2.077 178.179 176.300 -0.331 0.000 1.062 335 M CA 1.360 56.459 55.300 -0.334 0.000 1.099 335 M CB -1.906 30.619 32.600 -0.124 0.000 1.394 335 M HN 0.323 nan 8.290 nan 0.000 0.426 336 A N -0.283 122.364 122.820 -0.289 0.000 2.337 336 A HA 0.108 4.398 4.320 -0.051 0.000 0.227 336 A C 0.824 178.257 177.584 -0.253 0.000 1.259 336 A CA -0.051 51.856 52.037 -0.216 0.000 0.870 336 A CB -0.319 18.599 19.000 -0.136 0.000 0.927 336 A HN 0.536 nan 8.150 nan 0.000 0.497 337 K N -0.832 119.329 120.400 -0.398 0.000 3.129 337 K HA -0.209 4.080 4.320 -0.051 0.000 0.273 337 K C 0.528 176.976 176.600 -0.252 0.000 1.123 337 K CA 1.169 57.230 56.287 -0.375 0.000 0.800 337 K CB -1.436 30.908 32.500 -0.260 0.000 1.238 337 K HN 0.623 nan 8.250 nan 0.000 0.492 338 K N -0.024 120.212 120.400 -0.273 0.000 2.296 338 K HA -0.028 4.262 4.320 -0.051 0.000 0.200 338 K C 0.737 177.369 176.600 0.053 0.000 1.048 338 K CA 1.271 57.512 56.287 -0.077 0.000 0.966 338 K CB -0.011 32.501 32.500 0.020 0.000 0.754 338 K HN 0.353 nan 8.250 nan 0.000 0.466 339 F N -1.808 118.110 119.950 -0.054 0.000 2.685 339 F HA 0.699 5.195 4.527 -0.051 0.000 0.315 339 F C -1.401 174.373 175.800 -0.043 0.000 1.126 339 F CA -1.868 56.099 58.000 -0.055 0.000 0.950 339 F CB 0.914 39.807 39.000 -0.177 0.000 1.360 339 F HN -0.304 nan 8.300 nan 0.000 0.469 340 A N 1.181 124.149 122.820 0.247 0.000 2.355 340 A HA 0.802 5.091 4.320 -0.051 0.000 0.324 340 A C -0.602 177.092 177.584 0.183 0.000 1.117 340 A CA -0.710 51.441 52.037 0.189 0.000 0.785 340 A CB 1.336 20.408 19.000 0.120 0.000 1.254 340 A HN 0.982 nan 8.150 nan 0.000 0.453 341 L N 0.174 121.497 121.223 0.166 0.000 2.642 341 L HA 0.118 4.428 4.340 -0.051 0.000 0.233 341 L C 1.031 177.925 176.870 0.041 0.000 1.077 341 L CA 0.089 54.932 54.840 0.005 0.000 0.879 341 L CB 0.016 41.937 42.059 -0.231 0.000 1.151 341 L HN 0.663 nan 8.230 nan 0.000 0.495 342 D N 1.161 121.608 120.400 0.079 0.000 2.123 342 D HA -0.144 4.466 4.640 -0.051 0.000 0.196 342 D C -0.634 175.695 176.300 0.048 0.000 0.992 342 D CA 1.409 55.441 54.000 0.054 0.000 0.833 342 D CB -1.237 39.596 40.800 0.055 0.000 0.954 342 D HN 0.220 nan 8.370 nan 0.000 0.455 343 P HA -0.101 nan 4.420 nan 0.000 0.218 343 P C 1.464 178.803 177.300 0.064 0.000 1.146 343 P CA 0.846 63.983 63.100 0.063 0.000 0.813 343 P CB -0.090 31.659 31.700 0.081 0.000 0.778 344 L N -2.030 119.236 121.223 0.071 0.000 2.492 344 L HA 0.070 4.380 4.340 -0.051 0.000 0.223 344 L C 1.090 177.992 176.870 0.054 0.000 1.132 344 L CA 0.165 55.049 54.840 0.072 0.000 0.850 344 L CB -0.419 41.693 42.059 0.089 0.000 0.966 344 L HN -0.090 nan 8.230 nan 0.000 0.454 345 I N 0.570 121.162 120.570 0.037 0.000 2.297 345 I HA 0.040 4.180 4.170 -0.051 0.000 0.291 345 I C 1.234 177.358 176.117 0.012 0.000 1.033 345 I CA -0.055 61.262 61.300 0.028 0.000 1.253 345 I CB 1.400 39.408 38.000 0.014 0.000 1.396 345 I HN 0.072 nan 8.210 nan 0.000 0.476 346 T N 0.511 115.087 114.554 0.038 0.000 3.014 346 T HA 0.216 4.536 4.350 -0.051 0.000 0.250 346 T C 0.360 174.892 174.700 -0.280 0.000 1.060 346 T CA 0.280 62.343 62.100 -0.062 0.000 1.040 346 T CB 0.011 68.919 68.868 0.066 0.000 0.971 346 T HN 0.509 nan 8.240 nan 0.000 0.497 347 H N 0.252 119.311 119.070 -0.019 0.000 2.996 347 H HA 0.652 5.178 4.556 -0.051 0.000 0.368 347 H C -1.189 174.120 175.328 -0.031 0.000 1.185 347 H CA -0.982 55.051 56.048 -0.026 0.000 1.160 347 H CB 2.330 32.070 29.762 -0.036 0.000 1.820 347 H HN 0.241 nan 8.280 nan 0.000 0.547 348 V N 0.949 120.914 119.914 0.086 0.000 2.638 348 V HA 0.782 4.871 4.120 -0.051 0.000 0.306 348 V C -1.067 175.040 176.094 0.021 0.000 1.052 348 V CA -0.646 61.673 62.300 0.033 0.000 0.885 348 V CB 1.597 33.426 31.823 0.011 0.000 0.999 348 V HN 0.594 nan 8.190 nan 0.000 0.424 349 L N 4.103 125.319 121.223 -0.011 0.000 2.415 349 L HA 0.684 4.994 4.340 -0.051 0.000 0.256 349 L C -2.647 174.188 176.870 -0.058 0.000 1.010 349 L CA -1.992 52.828 54.840 -0.033 0.000 0.826 349 L CB 3.450 45.476 42.059 -0.055 0.000 1.405 349 L HN 0.436 nan 8.230 nan 0.000 0.410 350 P HA 0.036 nan 4.420 nan 0.000 0.272 350 P C 0.426 177.657 177.300 -0.116 0.000 1.223 350 P CA -0.228 62.831 63.100 -0.068 0.000 0.784 350 P CB 0.504 32.178 31.700 -0.043 0.000 0.923 351 F N 2.337 122.071 119.950 -0.361 0.000 2.192 351 F HA -0.222 4.275 4.527 -0.050 0.000 0.301 351 F C 1.575 177.199 175.800 -0.292 0.000 1.079 351 F CA 1.865 59.569 58.000 -0.492 0.000 1.303 351 F CB -0.613 37.897 39.000 -0.817 0.000 1.024 351 F HN 0.261 nan 8.300 nan 0.000 0.494 352 E N 0.300 120.311 120.200 -0.315 0.000 2.333 352 E HA -0.151 4.168 4.350 -0.051 0.000 0.198 352 E C 1.144 177.564 176.600 -0.300 0.000 1.007 352 E CA 1.123 57.321 56.400 -0.336 0.000 0.845 352 E CB -0.288 29.334 29.700 -0.129 0.000 0.766 352 E HN 0.396 nan 8.360 nan 0.000 0.507 353 K N 0.237 120.488 120.400 -0.248 0.000 2.814 353 K HA 0.237 4.527 4.320 -0.051 0.000 0.213 353 K C 1.136 177.618 176.600 -0.198 0.000 1.113 353 K CA -0.163 56.016 56.287 -0.179 0.000 1.145 353 K CB 0.207 32.640 32.500 -0.112 0.000 0.948 353 K HN 0.122 nan 8.250 nan 0.000 0.464 354 I N 0.882 121.257 120.570 -0.325 0.000 2.208 354 I HA -0.368 3.772 4.170 -0.051 0.000 0.245 354 I C 1.462 177.548 176.117 -0.052 0.000 1.097 354 I CA 1.532 62.651 61.300 -0.301 0.000 1.363 354 I CB 0.149 37.772 38.000 -0.629 0.000 1.051 354 I HN 0.364 nan 8.210 nan 0.000 0.413 355 N N 0.961 119.633 118.700 -0.048 0.000 2.149 355 N HA -0.232 4.478 4.740 -0.051 0.000 0.188 355 N C 1.667 177.221 175.510 0.074 0.000 1.019 355 N CA 1.626 54.720 53.050 0.073 0.000 0.857 355 N CB -0.333 38.164 38.487 0.018 0.000 0.997 355 N HN 0.554 nan 8.380 nan 0.000 0.426 356 E N 0.053 120.251 120.200 -0.004 0.000 2.110 356 E HA -0.105 4.215 4.350 -0.051 0.000 0.193 356 E C 2.019 178.595 176.600 -0.039 0.000 0.988 356 E CA 0.956 57.342 56.400 -0.023 0.000 0.804 356 E CB -0.219 29.453 29.700 -0.047 0.000 0.745 356 E HN 0.400 nan 8.360 nan 0.000 0.458 357 G N 0.476 109.245 108.800 -0.051 0.000 2.418 357 G HA2 -0.238 3.692 3.960 -0.051 0.000 0.217 357 G HA3 -0.238 3.692 3.960 -0.051 0.000 0.217 357 G C 1.235 176.041 174.900 -0.157 0.000 1.158 357 G CA 0.386 45.406 45.100 -0.134 0.000 0.771 357 G HN 0.137 nan 8.290 nan 0.000 0.545 358 F N 1.390 121.291 119.950 -0.081 0.000 2.186 358 F HA 0.037 4.531 4.527 -0.054 0.000 0.299 358 F C 2.426 178.209 175.800 -0.030 0.000 1.090 358 F CA 1.269 59.259 58.000 -0.017 0.000 1.307 358 F CB -0.000 39.047 39.000 0.079 0.000 1.019 358 F HN 0.055 nan 8.300 nan 0.000 0.489 359 D N 0.231 120.701 120.400 0.116 0.000 2.144 359 D HA -0.147 4.463 4.640 -0.051 0.000 0.199 359 D C 2.459 178.742 176.300 -0.030 0.000 0.984 359 D CA 1.042 55.065 54.000 0.038 0.000 0.834 359 D CB -0.518 40.289 40.800 0.012 0.000 0.955 359 D HN 0.237 nan 8.370 nan 0.000 0.465 360 L N 0.120 121.281 121.223 -0.102 0.000 2.012 360 L HA -0.190 4.120 4.340 -0.051 0.000 0.210 360 L C 2.424 179.205 176.870 -0.148 0.000 1.073 360 L CA 0.601 55.326 54.840 -0.192 0.000 0.748 360 L CB -0.352 41.472 42.059 -0.391 0.000 0.891 360 L HN 0.082 nan 8.230 nan 0.000 0.431 361 L N 0.002 121.142 121.223 -0.139 0.000 2.017 361 L HA -0.198 4.111 4.340 -0.051 0.000 0.208 361 L C 2.678 179.529 176.870 -0.032 0.000 1.073 361 L CA 1.752 56.531 54.840 -0.101 0.000 0.745 361 L CB -0.422 41.546 42.059 -0.152 0.000 0.894 361 L HN 0.082 nan 8.230 nan 0.000 0.432 362 R N -0.696 119.807 120.500 0.004 0.000 2.189 362 R HA -0.080 4.230 4.340 -0.051 0.000 0.223 362 R C 2.300 178.608 176.300 0.013 0.000 1.092 362 R CA 1.178 57.296 56.100 0.031 0.000 0.989 362 R CB -0.552 29.784 30.300 0.060 0.000 0.876 362 R HN 0.641 nan 8.270 nan 0.000 0.457 363 S N -0.785 114.910 115.700 -0.008 0.000 2.489 363 S HA 0.055 4.495 4.470 -0.051 0.000 0.228 363 S C 1.576 176.171 174.600 -0.009 0.000 0.995 363 S CA 0.625 58.819 58.200 -0.010 0.000 0.934 363 S CB 0.372 63.558 63.200 -0.024 0.000 0.771 363 S HN 0.500 nan 8.310 nan 0.000 0.522 364 G N 1.279 110.072 108.800 -0.012 0.000 2.176 364 G HA2 -0.215 3.714 3.960 -0.051 0.000 0.232 364 G HA3 -0.215 3.714 3.960 -0.051 0.000 0.232 364 G C 0.863 175.761 174.900 -0.003 0.000 0.986 364 G CA 0.325 45.422 45.100 -0.005 0.000 0.643 364 G HN 0.441 nan 8.290 nan 0.000 0.522 365 K N 0.607 121.001 120.400 -0.010 0.000 2.365 365 K HA 0.168 4.458 4.320 -0.051 0.000 0.197 365 K C 1.479 178.130 176.600 0.086 0.000 1.042 365 K CA 1.162 57.464 56.287 0.025 0.000 0.987 365 K CB 0.282 32.787 32.500 0.008 0.000 0.779 365 K HN 0.788 nan 8.250 nan 0.000 0.484 366 S N -0.480 115.222 115.700 0.002 0.000 2.689 366 S HA 0.520 4.960 4.470 -0.051 0.000 0.306 366 S C 0.768 175.399 174.600 0.052 0.000 1.104 366 S CA -0.930 57.305 58.200 0.059 0.000 0.973 366 S CB 1.513 64.631 63.200 -0.137 0.000 1.121 366 S HN -0.194 nan 8.310 nan 0.000 0.523 367 I N -0.140 120.482 120.570 0.087 0.000 4.791 367 I HA 0.405 4.545 4.170 -0.051 0.000 0.235 367 I C 0.407 176.545 176.117 0.036 0.000 1.007 367 I CA 0.223 61.558 61.300 0.058 0.000 1.764 367 I CB -0.526 37.516 38.000 0.070 0.000 1.526 367 I HN 0.523 nan 8.210 nan 0.000 0.462 368 R N 1.209 121.739 120.500 0.050 0.000 2.445 368 R HA 0.454 4.764 4.340 -0.051 0.000 0.308 368 R C -0.938 175.385 176.300 0.037 0.000 0.961 368 R CA -0.316 55.796 56.100 0.021 0.000 0.862 368 R CB 1.409 31.724 30.300 0.026 0.000 1.144 368 R HN 0.198 nan 8.270 nan 0.000 0.447 369 T N 4.173 118.719 114.554 -0.014 0.000 2.767 369 T HA 0.422 4.742 4.350 -0.051 0.000 0.288 369 T C 0.392 175.078 174.700 -0.024 0.000 0.963 369 T CA -0.402 61.692 62.100 -0.010 0.000 1.019 369 T CB 0.698 69.509 68.868 -0.094 0.000 0.923 369 T HN 0.185 nan 8.240 nan 0.000 0.468 370 I N 4.586 125.156 120.570 0.001 0.000 2.321 370 I HA 0.343 4.483 4.170 -0.051 0.000 0.291 370 I C 0.081 176.188 176.117 -0.016 0.000 0.998 370 I CA -0.788 60.514 61.300 0.003 0.000 1.227 370 I CB 1.043 39.050 38.000 0.013 0.000 1.368 370 I HN 0.477 nan 8.210 nan 0.000 0.466 371 L N 5.919 127.126 121.223 -0.026 0.000 2.292 371 L HA 0.409 4.719 4.340 -0.051 0.000 0.284 371 L C 0.375 177.169 176.870 -0.127 0.000 1.065 371 L CA -0.266 54.513 54.840 -0.100 0.000 0.806 371 L CB 1.224 43.199 42.059 -0.140 0.000 1.175 371 L HN 0.536 nan 8.230 nan 0.000 0.431 372 T N 2.678 117.152 114.554 -0.134 0.000 2.794 372 T HA 0.502 4.822 4.350 -0.051 0.000 0.280 372 T C -0.130 174.482 174.700 -0.147 0.000 0.987 372 T CA -0.302 61.759 62.100 -0.064 0.000 0.993 372 T CB 0.729 69.597 68.868 -0.000 0.000 0.939 372 T HN 0.085 nan 8.240 nan 0.000 0.449 373 F N 0.000 119.941 119.950 -0.015 0.000 2.286 373 F HA 0.000 4.498 4.527 -0.049 0.000 0.279 373 F CA 0.000 57.973 58.000 -0.045 0.000 1.383 373 F CB 0.000 38.882 39.000 -0.198 0.000 1.145 373 F HN 0.000 nan 8.300 nan 0.000 0.574