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 2nlo_1_A DATA FIRST_RESID 22 DATA SEQUENCE DSILLGLIGQ GLDLSRTPAM HEAEGLAQGR ATVYRRIDTL GSRASGQDLK DATA SEQUENCE TLLDAALYLG FNGLNITHPY KQAVLPLLDE VSEQATQLGA VNTVVIDATG DATA SEQUENCE HTTGHNTDVS GFGRGMEEGL PNAKLDSVVQ VGAGGVGNAV AYALVTHGVQ DATA SEQUENCE KLQVADLDTS RAQALADVIN NAVGREAVVG VDARGIEDVI AAADGVVNAT DATA SEQUENCE PMGMPAHPGT AFDVSCLTKD HWVGDVVYMP IETELLKAAR ALGCETLDGT DATA SEQUENCE RMAIHQAVDA FRLFTGLEPD VSRMRETFLS L 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 22 D HA 0.000 nan 4.640 nan 0.000 0.175 22 D C 0.000 176.297 176.300 -0.006 0.000 2.045 22 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 22 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 23 S N 0.601 116.292 115.700 -0.015 0.000 2.585 23 S HA 0.633 5.103 4.470 -0.000 0.000 0.273 23 S C 0.353 174.927 174.600 -0.044 0.000 1.339 23 S CA -0.488 57.699 58.200 -0.021 0.000 1.028 23 S CB 0.733 63.915 63.200 -0.031 0.000 0.906 23 S HN 0.394 nan 8.310 nan 0.000 0.528 24 I N 1.712 122.257 120.570 -0.043 0.000 2.433 24 I HA 0.430 4.600 4.170 -0.000 0.000 0.292 24 I C -0.996 175.035 176.117 -0.143 0.000 1.001 24 I CA -0.864 60.391 61.300 -0.075 0.000 1.119 24 I CB 1.794 39.785 38.000 -0.016 0.000 1.289 24 I HN 0.497 nan 8.210 nan 0.000 0.438 25 L N 8.170 129.234 121.223 -0.264 0.000 2.343 25 L HA 0.677 5.016 4.340 -0.000 0.000 0.278 25 L C -1.288 175.227 176.870 -0.592 0.000 0.996 25 L CA -0.143 54.401 54.840 -0.493 0.000 0.831 25 L CB 1.130 42.777 42.059 -0.686 0.000 1.232 25 L HN 0.471 nan 8.230 nan 0.000 0.413 26 L N 3.762 124.652 121.223 -0.555 0.000 2.327 26 L HA 1.030 5.370 4.340 -0.000 0.000 0.258 26 L C 0.074 176.608 176.870 -0.560 0.000 1.024 26 L CA -0.660 53.830 54.840 -0.583 0.000 0.825 26 L CB 2.349 43.986 42.059 -0.703 0.000 1.386 26 L HN 0.697 nan 8.230 nan 0.000 0.417 27 G N 0.399 108.804 108.800 -0.659 0.000 2.649 27 G HA2 0.612 4.572 3.960 -0.000 0.000 0.290 27 G HA3 0.612 4.572 3.960 -0.000 0.000 0.290 27 G C -2.512 172.113 174.900 -0.459 0.000 1.426 27 G CA -0.515 44.237 45.100 -0.580 0.000 0.794 27 G HN 0.347 nan 8.290 nan 0.000 0.483 28 L N 0.510 121.690 121.223 -0.071 0.000 2.372 28 L HA 0.703 5.043 4.340 -0.000 0.000 0.274 28 L C -0.861 176.066 176.870 0.094 0.000 0.988 28 L CA -0.712 54.212 54.840 0.141 0.000 0.833 28 L CB 1.280 43.564 42.059 0.374 0.000 1.236 28 L HN 0.445 nan 8.230 nan 0.000 0.410 29 I N 5.528 126.139 120.570 0.068 0.000 2.315 29 I HA 0.803 4.973 4.170 -0.000 0.000 0.291 29 I C 0.720 176.976 176.117 0.232 0.000 1.006 29 I CA -0.088 61.249 61.300 0.061 0.000 1.265 29 I CB 1.034 38.982 38.000 -0.087 0.000 1.387 29 I HN 0.816 nan 8.210 nan 0.000 0.475 30 G N 5.197 114.172 108.800 0.292 0.000 2.341 30 G HA2 0.320 4.280 3.960 -0.000 0.000 0.299 30 G HA3 0.320 4.280 3.960 -0.000 0.000 0.299 30 G C -1.924 173.110 174.900 0.224 0.000 1.274 30 G CA -0.629 44.659 45.100 0.314 0.000 0.853 30 G HN 0.450 nan 8.290 nan 0.000 0.493 31 Q N -0.748 119.127 119.800 0.124 0.000 2.356 31 Q HA 0.522 4.861 4.340 -0.000 0.000 0.270 31 Q C 0.206 176.272 176.000 0.110 0.000 1.058 31 Q CA -0.263 55.601 55.803 0.101 0.000 0.802 31 Q CB 2.224 30.986 28.738 0.040 0.000 1.303 31 Q HN 2.119 nan 8.270 nan 0.000 0.444 32 G N 2.299 111.155 108.800 0.093 0.000 2.368 32 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.290 32 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.290 32 G C 0.065 175.018 174.900 0.088 0.000 1.098 32 G CA -0.081 45.068 45.100 0.081 0.000 1.073 32 G HN 0.619 nan 8.290 nan 0.000 0.511 33 L N -0.692 120.587 121.223 0.094 0.000 2.667 33 L HA 0.177 4.517 4.340 -0.000 0.000 0.232 33 L C 1.872 178.797 176.870 0.090 0.000 1.138 33 L CA -0.122 54.782 54.840 0.107 0.000 0.921 33 L CB 0.043 42.179 42.059 0.127 0.000 1.180 33 L HN 0.122 nan 8.230 nan 0.000 0.487 34 D N 1.190 121.632 120.400 0.070 0.000 2.123 34 D HA -0.148 4.491 4.640 -0.000 0.000 0.196 34 D C 1.970 178.299 176.300 0.049 0.000 0.992 34 D CA 1.484 55.518 54.000 0.056 0.000 0.833 34 D CB 0.124 40.949 40.800 0.042 0.000 0.954 34 D HN 0.311 nan 8.370 nan 0.000 0.455 35 L N 0.063 121.317 121.223 0.052 0.000 2.611 35 L HA 0.112 4.452 4.340 -0.000 0.000 0.229 35 L C 0.905 177.811 176.870 0.061 0.000 1.137 35 L CA -0.264 54.602 54.840 0.043 0.000 0.901 35 L CB 0.113 42.194 42.059 0.037 0.000 1.098 35 L HN -0.159 nan 8.230 nan 0.000 0.456 36 S N 0.588 116.336 115.700 0.080 0.000 2.549 36 S HA 0.073 4.543 4.470 -0.000 0.000 0.286 36 S C 1.309 175.928 174.600 0.032 0.000 1.314 36 S CA -0.180 58.078 58.200 0.097 0.000 1.062 36 S CB 0.532 63.802 63.200 0.116 0.000 0.865 36 S HN 0.332 nan 8.310 nan 0.000 0.498 37 R N 2.790 123.294 120.500 0.006 0.000 2.317 37 R HA 0.048 4.388 4.340 -0.000 0.000 0.208 37 R C 1.689 177.973 176.300 -0.026 0.000 0.914 37 R CA 0.444 56.490 56.100 -0.090 0.000 1.060 37 R CB -0.249 29.840 30.300 -0.352 0.000 1.015 37 R HN 0.583 nan 8.270 nan 0.000 0.498 38 T N 1.749 116.304 114.554 0.002 0.000 2.737 38 T HA -0.043 4.306 4.350 -0.000 0.000 0.265 38 T C -1.069 173.451 174.700 -0.299 0.000 1.038 38 T CA 1.055 63.132 62.100 -0.038 0.000 1.144 38 T CB -0.728 68.156 68.868 0.027 0.000 0.866 38 T HN 0.136 nan 8.240 nan 0.000 0.434 39 P HA -0.055 nan 4.420 nan 0.000 0.215 39 P C 1.508 178.723 177.300 -0.142 0.000 1.157 39 P CA 1.342 64.146 63.100 -0.493 0.000 0.874 39 P CB -0.208 31.460 31.700 -0.053 0.000 0.790 40 A N -1.119 121.659 122.820 -0.070 0.000 1.902 40 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 40 A C 2.245 179.808 177.584 -0.035 0.000 1.181 40 A CA 1.874 53.893 52.037 -0.031 0.000 0.623 40 A CB -1.478 17.497 19.000 -0.042 0.000 0.818 40 A HN 0.102 nan 8.150 nan 0.000 0.443 41 M N -1.707 117.861 119.600 -0.054 0.000 2.117 41 M HA -0.190 4.289 4.480 -0.000 0.000 0.262 41 M C 2.166 178.372 176.300 -0.156 0.000 1.065 41 M CA 1.934 57.170 55.300 -0.107 0.000 1.114 41 M CB -0.497 32.032 32.600 -0.118 0.000 1.361 41 M HN 0.595 nan 8.290 nan 0.000 0.408 42 H N -0.348 118.695 119.070 -0.045 0.000 2.363 42 H HA -0.061 4.495 4.556 -0.000 0.000 0.301 42 H C 1.969 177.390 175.328 0.155 0.000 1.074 42 H CA 1.414 57.548 56.048 0.144 0.000 1.354 42 H CB 0.006 29.971 29.762 0.339 0.000 1.397 42 H HN 0.397 nan 8.280 nan 0.000 0.516 43 E N 0.244 120.573 120.200 0.215 0.000 2.058 43 E HA -0.192 4.157 4.350 -0.000 0.000 0.194 43 E C 2.403 179.051 176.600 0.080 0.000 0.997 43 E CA 0.886 57.379 56.400 0.155 0.000 0.801 43 E CB -0.122 29.647 29.700 0.115 0.000 0.746 43 E HN 0.504 nan 8.360 nan 0.000 0.450 44 A N 1.224 124.053 122.820 0.015 0.000 1.930 44 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 44 A C 2.051 179.596 177.584 -0.066 0.000 1.175 44 A CA 1.667 53.688 52.037 -0.027 0.000 0.627 44 A CB -0.309 18.660 19.000 -0.051 0.000 0.815 44 A HN 0.128 nan 8.150 nan 0.000 0.443 45 E N -0.003 120.103 120.200 -0.157 0.000 2.107 45 E HA 0.015 4.365 4.350 -0.000 0.000 0.191 45 E C 1.983 178.503 176.600 -0.134 0.000 0.982 45 E CA 1.343 57.556 56.400 -0.313 0.000 0.809 45 E CB -0.757 28.469 29.700 -0.790 0.000 0.756 45 E HN 0.376 nan 8.360 nan 0.000 0.459 46 G N 0.871 109.737 108.800 0.110 0.000 2.446 46 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 46 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 46 G C 1.504 176.497 174.900 0.156 0.000 1.168 46 G CA 0.999 46.295 45.100 0.326 0.000 0.771 46 G HN 0.346 nan 8.290 nan 0.000 0.551 47 L N 1.353 122.630 121.223 0.090 0.000 2.046 47 L HA 0.155 4.495 4.340 -0.000 0.000 0.208 47 L C 3.103 179.993 176.870 0.033 0.000 1.077 47 L CA 1.972 56.845 54.840 0.054 0.000 0.747 47 L CB -0.668 41.412 42.059 0.036 0.000 0.896 47 L HN 0.250 nan 8.230 nan 0.000 0.432 48 A N -1.491 121.334 122.820 0.009 0.000 2.024 48 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 48 A C 1.966 179.559 177.584 0.015 0.000 1.164 48 A CA 1.538 53.571 52.037 -0.006 0.000 0.643 48 A CB -0.418 18.555 19.000 -0.045 0.000 0.806 48 A HN 0.667 nan 8.150 nan 0.000 0.451 49 Q N -1.586 118.244 119.800 0.049 0.000 2.246 49 Q HA 0.279 4.619 4.340 -0.000 0.000 0.202 49 Q C 0.826 176.869 176.000 0.073 0.000 0.883 49 Q CA 0.354 56.202 55.803 0.075 0.000 0.952 49 Q CB 0.383 29.206 28.738 0.142 0.000 1.078 49 Q HN 0.874 nan 8.270 nan 0.000 0.493 50 G N 2.055 110.889 108.800 0.057 0.000 2.132 50 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.234 50 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.234 50 G C -0.082 174.848 174.900 0.050 0.000 0.989 50 G CA -0.260 44.867 45.100 0.045 0.000 0.676 50 G HN 0.238 nan 8.290 nan 0.000 0.522 51 R N 0.105 120.646 120.500 0.070 0.000 2.435 51 R HA 0.641 4.980 4.340 -0.000 0.000 0.308 51 R C 0.434 176.774 176.300 0.067 0.000 0.975 51 R CA -0.135 56.004 56.100 0.066 0.000 0.867 51 R CB 1.682 32.030 30.300 0.081 0.000 1.171 51 R HN 0.581 nan 8.270 nan 0.000 0.470 52 A N 2.537 125.382 122.820 0.041 0.000 2.548 52 A HA 0.196 4.516 4.320 -0.000 0.000 0.247 52 A C -0.133 177.474 177.584 0.039 0.000 1.067 52 A CA 0.597 52.655 52.037 0.035 0.000 0.757 52 A CB 0.198 19.207 19.000 0.015 0.000 0.996 52 A HN 0.599 nan 8.150 nan 0.000 0.504 53 T N 2.511 117.100 114.554 0.059 0.000 2.879 53 T HA 0.493 4.842 4.350 -0.000 0.000 0.290 53 T C -0.687 174.053 174.700 0.066 0.000 0.993 53 T CA -0.358 61.789 62.100 0.077 0.000 0.975 53 T CB 1.397 70.370 68.868 0.174 0.000 0.981 53 T HN 0.448 nan 8.240 nan 0.000 0.439 54 V N 3.835 123.756 119.914 0.013 0.000 2.459 54 V HA 0.498 4.617 4.120 -0.000 0.000 0.295 54 V C -1.262 174.852 176.094 0.033 0.000 1.029 54 V CA -0.834 61.474 62.300 0.014 0.000 0.874 54 V CB 1.554 33.339 31.823 -0.063 0.000 0.985 54 V HN 0.909 nan 8.190 nan 0.000 0.438 55 Y N 5.404 125.700 120.300 -0.007 0.000 2.349 55 Y HA 0.563 5.113 4.550 -0.000 0.000 0.324 55 Y C 0.136 176.063 175.900 0.046 0.000 1.005 55 Y CA -0.829 57.278 58.100 0.011 0.000 1.240 55 Y CB 0.767 39.263 38.460 0.060 0.000 1.117 55 Y HN 0.479 nan 8.280 nan 0.000 0.463 56 R N 5.114 125.694 120.500 0.133 0.000 2.368 56 R HA 0.383 4.723 4.340 -0.000 0.000 0.302 56 R C -0.383 176.036 176.300 0.197 0.000 1.002 56 R CA -0.818 55.388 56.100 0.176 0.000 0.929 56 R CB 1.363 31.753 30.300 0.151 0.000 1.073 56 R HN 0.810 nan 8.270 nan 0.000 0.464 57 R N 2.248 122.873 120.500 0.208 0.000 2.537 57 R HA 0.172 4.512 4.340 -0.000 0.000 0.280 57 R C 0.189 176.551 176.300 0.103 0.000 1.058 57 R CA 0.414 56.617 56.100 0.172 0.000 1.057 57 R CB 0.364 30.751 30.300 0.146 0.000 0.973 57 R HN 0.475 nan 8.270 nan 0.000 0.438 58 I N 2.148 122.764 120.570 0.075 0.000 2.750 58 I HA 0.099 4.268 4.170 -0.000 0.000 0.279 58 I C -0.617 175.531 176.117 0.052 0.000 1.206 58 I CA -0.419 60.895 61.300 0.024 0.000 1.101 58 I CB 0.968 38.932 38.000 -0.059 0.000 1.431 58 I HN 0.427 nan 8.210 nan 0.000 0.551 59 D N 3.255 123.696 120.400 0.068 0.000 2.317 59 D HA 0.135 4.775 4.640 -0.000 0.000 0.234 59 D C 1.256 177.604 176.300 0.081 0.000 1.112 59 D CA -0.216 53.839 54.000 0.091 0.000 0.840 59 D CB 1.597 42.448 40.800 0.086 0.000 1.078 59 D HN 0.484 nan 8.370 nan 0.000 0.486 60 T N 1.245 115.867 114.554 0.114 0.000 3.194 60 T HA 0.068 4.417 4.350 -0.000 0.000 0.251 60 T C 1.572 176.319 174.700 0.078 0.000 1.132 60 T CA 0.151 62.311 62.100 0.100 0.000 1.028 60 T CB -0.149 68.819 68.868 0.166 0.000 0.976 60 T HN 0.407 nan 8.240 nan 0.000 0.535 61 L N 0.248 121.514 121.223 0.071 0.000 2.693 61 L HA 0.447 4.787 4.340 -0.000 0.000 0.235 61 L C 1.528 178.426 176.870 0.046 0.000 1.127 61 L CA -0.478 54.394 54.840 0.054 0.000 0.914 61 L CB -0.057 42.034 42.059 0.053 0.000 1.193 61 L HN 0.382 nan 8.230 nan 0.000 0.502 62 G N -0.846 107.983 108.800 0.048 0.000 2.583 62 G HA2 0.229 4.188 3.960 -0.000 0.000 0.280 62 G HA3 0.229 4.188 3.960 -0.000 0.000 0.280 62 G C 0.547 175.468 174.900 0.034 0.000 1.376 62 G CA -0.187 44.938 45.100 0.043 0.000 1.043 62 G HN -0.043 nan 8.290 nan 0.000 0.538 63 S N -0.568 115.151 115.700 0.032 0.000 2.562 63 S HA 0.061 4.531 4.470 -0.000 0.000 0.221 63 S C 2.088 176.702 174.600 0.023 0.000 0.975 63 S CA 0.252 58.467 58.200 0.026 0.000 0.918 63 S CB 0.028 63.243 63.200 0.025 0.000 0.772 63 S HN 0.385 nan 8.310 nan 0.000 0.531 64 R N 0.625 121.139 120.500 0.024 0.000 2.167 64 R HA 0.372 4.712 4.340 -0.000 0.000 0.195 64 R C 1.570 177.876 176.300 0.010 0.000 1.027 64 R CA 0.929 57.040 56.100 0.018 0.000 1.114 64 R CB -0.626 29.687 30.300 0.022 0.000 1.075 64 R HN 0.279 nan 8.270 nan 0.000 0.538 65 A N 1.619 124.446 122.820 0.011 0.000 2.430 65 A HA 0.139 4.458 4.320 -0.000 0.000 0.243 65 A C 0.405 177.994 177.584 0.009 0.000 1.254 65 A CA -0.190 51.846 52.037 -0.002 0.000 0.914 65 A CB -0.002 18.990 19.000 -0.014 0.000 0.998 65 A HN 0.238 nan 8.150 nan 0.000 0.515 66 S N -0.595 115.117 115.700 0.020 0.000 2.537 66 S HA 0.413 4.883 4.470 -0.000 0.000 0.286 66 S C 1.247 175.859 174.600 0.021 0.000 1.299 66 S CA 0.411 58.628 58.200 0.028 0.000 1.067 66 S CB 0.716 63.933 63.200 0.029 0.000 0.864 66 S HN 1.854 nan 8.310 nan 0.000 0.494 67 G N 1.418 110.235 108.800 0.028 0.000 2.179 67 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.260 67 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.260 67 G C -0.049 174.857 174.900 0.009 0.000 0.977 67 G CA 0.066 45.179 45.100 0.021 0.000 0.641 67 G HN 0.765 nan 8.290 nan 0.000 0.533 68 Q N 1.220 121.018 119.800 -0.003 0.000 2.259 68 Q HA 0.421 4.761 4.340 -0.000 0.000 0.246 68 Q C -0.077 175.896 176.000 -0.046 0.000 0.920 68 Q CA -0.412 55.374 55.803 -0.029 0.000 0.895 68 Q CB 0.969 29.678 28.738 -0.049 0.000 1.220 68 Q HN 0.401 nan 8.270 nan 0.000 0.439 69 D N 1.387 121.753 120.400 -0.057 0.000 2.362 69 D HA -0.031 4.609 4.640 -0.000 0.000 0.242 69 D C 1.282 177.481 176.300 -0.168 0.000 1.132 69 D CA -0.350 53.604 54.000 -0.077 0.000 0.907 69 D CB 1.006 41.773 40.800 -0.056 0.000 1.195 69 D HN 0.328 nan 8.370 nan 0.000 0.429 70 L N 2.550 123.628 121.223 -0.242 0.000 2.042 70 L HA -0.200 4.139 4.340 -0.000 0.000 0.210 70 L C 2.027 178.743 176.870 -0.258 0.000 1.076 70 L CA 1.926 56.529 54.840 -0.396 0.000 0.749 70 L CB -0.426 41.376 42.059 -0.430 0.000 0.893 70 L HN 0.412 nan 8.230 nan 0.000 0.432 71 K N -1.453 118.846 120.400 -0.168 0.000 2.057 71 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 71 K C 1.865 178.374 176.600 -0.153 0.000 1.049 71 K CA 1.875 58.079 56.287 -0.139 0.000 0.931 71 K CB -0.211 32.237 32.500 -0.087 0.000 0.714 71 K HN 0.438 nan 8.250 nan 0.000 0.440 72 T N 1.886 116.362 114.554 -0.130 0.000 2.720 72 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 72 T C 1.762 176.357 174.700 -0.175 0.000 1.037 72 T CA 1.528 63.557 62.100 -0.118 0.000 1.144 72 T CB -0.142 68.676 68.868 -0.082 0.000 0.864 72 T HN 0.175 nan 8.240 nan 0.000 0.444 73 L N 0.056 121.153 121.223 -0.211 0.000 2.072 73 L HA 0.017 4.357 4.340 -0.000 0.000 0.205 73 L C 2.449 179.123 176.870 -0.327 0.000 1.079 73 L CA 0.586 55.270 54.840 -0.259 0.000 0.752 73 L CB -0.555 41.343 42.059 -0.268 0.000 0.906 73 L HN 0.204 nan 8.230 nan 0.000 0.436 74 L N 0.117 121.158 121.223 -0.304 0.000 1.994 74 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 74 L C 2.065 178.705 176.870 -0.383 0.000 1.071 74 L CA 1.950 56.604 54.840 -0.309 0.000 0.745 74 L CB -0.701 41.218 42.059 -0.233 0.000 0.892 74 L HN 0.171 nan 8.230 nan 0.000 0.431 75 D N -0.027 120.131 120.400 -0.403 0.000 2.123 75 D HA -0.186 4.453 4.640 -0.000 0.000 0.196 75 D C 2.217 177.921 176.300 -0.993 0.000 0.992 75 D CA 1.588 55.177 54.000 -0.684 0.000 0.833 75 D CB -0.296 40.213 40.800 -0.484 0.000 0.954 75 D HN 0.518 nan 8.370 nan 0.000 0.455 76 A N 1.118 123.607 122.820 -0.553 0.000 1.892 76 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 76 A C 2.350 179.710 177.584 -0.373 0.000 1.188 76 A CA 2.603 54.428 52.037 -0.352 0.000 0.631 76 A CB -0.851 18.018 19.000 -0.218 0.000 0.822 76 A HN 0.254 nan 8.150 nan 0.000 0.447 77 A N -0.230 122.279 122.820 -0.519 0.000 1.908 77 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 77 A C 2.182 179.620 177.584 -0.242 0.000 1.181 77 A CA 1.588 53.250 52.037 -0.625 0.000 0.627 77 A CB -0.639 17.908 19.000 -0.755 0.000 0.818 77 A HN 0.510 nan 8.150 nan 0.000 0.445 78 L N -1.919 119.105 121.223 -0.332 0.000 1.994 78 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 78 L C 2.635 179.473 176.870 -0.053 0.000 1.071 78 L CA 1.509 56.216 54.840 -0.222 0.000 0.745 78 L CB -0.976 40.877 42.059 -0.344 0.000 0.892 78 L HN 0.432 nan 8.230 nan 0.000 0.431 79 Y N -0.201 120.073 120.300 -0.043 0.000 2.242 79 Y HA -0.114 4.436 4.550 -0.001 0.000 0.291 79 Y C 2.221 178.130 175.900 0.014 0.000 1.137 79 Y CA 0.385 58.471 58.100 -0.022 0.000 1.181 79 Y CB -0.563 37.878 38.460 -0.033 0.000 0.989 79 Y HN 0.104 nan 8.280 nan 0.000 0.527 80 L N -0.880 120.456 121.223 0.189 0.000 2.653 80 L HA 0.278 4.618 4.340 -0.000 0.000 0.231 80 L C 1.172 178.153 176.870 0.185 0.000 1.153 80 L CA 0.893 55.846 54.840 0.187 0.000 0.933 80 L CB -0.647 41.541 42.059 0.216 0.000 1.175 80 L HN 0.489 nan 8.230 nan 0.000 0.473 81 G N -0.031 108.866 108.800 0.162 0.000 2.132 81 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.228 81 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.228 81 G C 0.015 174.942 174.900 0.046 0.000 1.000 81 G CA -0.486 44.660 45.100 0.077 0.000 0.693 81 G HN 0.144 nan 8.290 nan 0.000 0.515 82 F N 0.535 120.422 119.950 -0.106 0.000 2.506 82 F HA 0.317 4.844 4.527 -0.000 0.000 0.351 82 F C 1.566 177.274 175.800 -0.153 0.000 1.136 82 F CA 0.423 58.329 58.000 -0.157 0.000 1.298 82 F CB 0.622 39.501 39.000 -0.202 0.000 1.145 82 F HN 0.098 nan 8.300 nan 0.000 0.593 83 N N 0.183 118.832 118.700 -0.085 0.000 2.373 83 N HA 0.308 5.048 4.740 -0.000 0.000 0.181 83 N C 0.230 175.660 175.510 -0.134 0.000 1.082 83 N CA 0.282 53.276 53.050 -0.092 0.000 0.885 83 N CB 0.506 38.920 38.487 -0.123 0.000 0.977 83 N HN 0.695 nan 8.380 nan 0.000 0.462 84 G N -0.287 108.350 108.800 -0.272 0.000 2.489 84 G HA2 0.545 4.505 3.960 -0.000 0.000 0.291 84 G HA3 0.545 4.505 3.960 -0.000 0.000 0.291 84 G C -2.118 172.480 174.900 -0.502 0.000 1.487 84 G CA -0.747 44.080 45.100 -0.454 0.000 0.795 84 G HN -0.032 nan 8.290 nan 0.000 0.513 85 L N 0.601 121.675 121.223 -0.249 0.000 2.409 85 L HA 0.540 4.880 4.340 -0.000 0.000 0.262 85 L C -0.560 176.419 176.870 0.181 0.000 0.992 85 L CA -1.244 53.509 54.840 -0.145 0.000 0.817 85 L CB 2.548 44.546 42.059 -0.102 0.000 1.350 85 L HN 0.414 nan 8.230 nan 0.000 0.411 86 N N 1.836 120.657 118.700 0.202 0.000 2.489 86 N HA 0.592 5.332 4.740 -0.000 0.000 0.284 86 N C -1.088 174.535 175.510 0.189 0.000 1.158 86 N CA -0.441 52.788 53.050 0.298 0.000 0.965 86 N CB 2.259 40.981 38.487 0.391 0.000 1.195 86 N HN 0.277 nan 8.380 nan 0.000 0.506 87 I N 0.427 121.114 120.570 0.194 0.000 2.498 87 I HA 0.343 4.513 4.170 -0.000 0.000 0.290 87 I C 0.654 176.890 176.117 0.199 0.000 1.032 87 I CA -0.348 61.058 61.300 0.178 0.000 1.073 87 I CB 1.361 39.451 38.000 0.150 0.000 1.251 87 I HN 0.385 nan 8.210 nan 0.000 0.426 88 T N 3.399 118.083 114.554 0.217 0.000 2.693 88 T HA 0.316 4.665 4.350 -0.000 0.000 0.278 88 T C -0.447 174.348 174.700 0.158 0.000 0.994 88 T CA -0.397 61.820 62.100 0.195 0.000 1.033 88 T CB 1.178 70.166 68.868 0.199 0.000 1.342 88 T HN 0.637 nan 8.240 nan 0.000 0.538 89 H N 2.270 121.357 119.070 0.028 0.000 3.064 89 H HA 0.117 4.673 4.556 -0.001 0.000 0.329 89 H C -1.993 173.193 175.328 -0.235 0.000 1.020 89 H CA -0.655 55.346 56.048 -0.079 0.000 1.402 89 H CB 1.181 30.913 29.762 -0.049 0.000 1.379 89 H HN 0.263 nan 8.280 nan 0.000 0.594 90 P HA 0.068 nan 4.420 nan 0.000 0.248 90 P C -0.613 176.298 177.300 -0.648 0.000 1.708 90 P CA 0.102 62.510 63.100 -1.152 0.000 1.062 90 P CB -0.367 30.612 31.700 -1.202 0.000 1.562 91 Y N -0.590 119.651 120.300 -0.097 0.000 2.481 91 Y HA 0.307 4.857 4.550 -0.001 0.000 0.247 91 Y C 2.023 177.921 175.900 -0.004 0.000 1.151 91 Y CA -0.270 57.802 58.100 -0.046 0.000 1.238 91 Y CB 0.034 38.472 38.460 -0.037 0.000 1.179 91 Y HN -0.108 nan 8.280 nan 0.000 0.524 92 K N 0.265 120.742 120.400 0.129 0.000 2.211 92 K HA -0.152 4.168 4.320 -0.000 0.000 0.203 92 K C 1.488 178.142 176.600 0.089 0.000 1.050 92 K CA 1.472 57.830 56.287 0.118 0.000 0.945 92 K CB 0.060 32.628 32.500 0.114 0.000 0.732 92 K HN 0.486 nan 8.250 nan 0.000 0.451 93 Q N -0.202 119.640 119.800 0.070 0.000 2.165 93 Q HA 0.071 4.411 4.340 -0.000 0.000 0.197 93 Q C 2.194 178.225 176.000 0.052 0.000 0.952 93 Q CA 0.749 56.583 55.803 0.051 0.000 0.848 93 Q CB 0.003 28.762 28.738 0.035 0.000 0.931 93 Q HN 0.252 nan 8.270 nan 0.000 0.470 94 A N 0.849 123.710 122.820 0.069 0.000 1.978 94 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 94 A C 2.221 179.836 177.584 0.053 0.000 1.170 94 A CA 1.375 53.455 52.037 0.071 0.000 0.636 94 A CB -0.764 18.311 19.000 0.126 0.000 0.810 94 A HN 0.263 nan 8.150 nan 0.000 0.448 95 V N -0.654 119.297 119.914 0.061 0.000 2.809 95 V HA -0.136 3.984 4.120 -0.000 0.000 0.256 95 V C 2.277 178.380 176.094 0.016 0.000 1.080 95 V CA 1.659 63.974 62.300 0.026 0.000 1.102 95 V CB -0.537 31.307 31.823 0.034 0.000 0.705 95 V HN 0.487 nan 8.190 nan 0.000 0.475 96 L N 1.248 122.486 121.223 0.025 0.000 1.971 96 L HA -0.117 4.223 4.340 -0.000 0.000 0.215 96 L C 0.094 176.968 176.870 0.007 0.000 1.072 96 L CA 2.905 57.755 54.840 0.016 0.000 0.758 96 L CB -1.973 40.097 42.059 0.018 0.000 0.889 96 L HN 0.343 nan 8.230 nan 0.000 0.433 97 P HA -0.142 nan 4.420 nan 0.000 0.225 97 P C 1.702 179.001 177.300 -0.002 0.000 1.148 97 P CA 1.322 64.424 63.100 0.003 0.000 0.779 97 P CB -0.010 31.692 31.700 0.003 0.000 0.780 98 L N -1.820 119.398 121.223 -0.009 0.000 2.492 98 L HA 0.087 4.427 4.340 -0.000 0.000 0.223 98 L C 1.348 178.209 176.870 -0.016 0.000 1.132 98 L CA 0.110 54.938 54.840 -0.020 0.000 0.850 98 L CB -0.412 41.622 42.059 -0.041 0.000 0.966 98 L HN -0.068 nan 8.230 nan 0.000 0.454 99 L N -0.258 120.962 121.223 -0.006 0.000 2.379 99 L HA 0.160 4.499 4.340 -0.000 0.000 0.269 99 L C 0.960 177.840 176.870 0.016 0.000 1.084 99 L CA -0.489 54.353 54.840 0.002 0.000 0.802 99 L CB 0.947 43.006 42.059 0.000 0.000 1.175 99 L HN -0.002 nan 8.230 nan 0.000 0.448 100 D N 0.173 120.595 120.400 0.037 0.000 2.137 100 D HA -0.021 4.619 4.640 -0.000 0.000 0.202 100 D C 0.215 176.528 176.300 0.021 0.000 0.970 100 D CA 1.332 55.363 54.000 0.052 0.000 0.837 100 D CB 0.527 41.394 40.800 0.112 0.000 0.981 100 D HN 0.462 nan 8.370 nan 0.000 0.475 101 E N 0.127 120.331 120.200 0.007 0.000 2.340 101 E HA 0.489 4.838 4.350 -0.000 0.000 0.273 101 E C -0.845 175.724 176.600 -0.053 0.000 0.891 101 E CA -0.779 55.609 56.400 -0.019 0.000 0.757 101 E CB 3.298 32.986 29.700 -0.019 0.000 1.231 101 E HN -0.242 nan 8.360 nan 0.000 0.439 102 V N 1.146 121.022 119.914 -0.063 0.000 2.686 102 V HA 0.268 4.388 4.120 -0.000 0.000 0.306 102 V C 0.265 176.301 176.094 -0.095 0.000 1.065 102 V CA -1.028 61.217 62.300 -0.091 0.000 0.894 102 V CB 1.911 33.710 31.823 -0.040 0.000 1.004 102 V HN 0.812 nan 8.190 nan 0.000 0.424 103 S N 2.082 117.686 115.700 -0.160 0.000 2.566 103 S HA 0.058 4.527 4.470 -0.000 0.000 0.280 103 S C 1.015 175.614 174.600 -0.001 0.000 1.343 103 S CA 0.456 58.608 58.200 -0.080 0.000 1.036 103 S CB 1.062 64.229 63.200 -0.055 0.000 0.866 103 S HN 0.858 nan 8.310 nan 0.000 0.526 104 E N 0.992 121.209 120.200 0.028 0.000 2.110 104 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 104 E C 2.135 178.791 176.600 0.093 0.000 0.988 104 E CA 1.800 58.229 56.400 0.049 0.000 0.804 104 E CB -0.389 29.339 29.700 0.047 0.000 0.745 104 E HN 0.858 nan 8.360 nan 0.000 0.458 105 Q N -0.597 119.276 119.800 0.122 0.000 2.050 105 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 105 Q C 2.023 178.172 176.000 0.249 0.000 0.980 105 Q CA 1.824 57.760 55.803 0.222 0.000 0.840 105 Q CB -0.308 28.514 28.738 0.141 0.000 0.898 105 Q HN 0.348 nan 8.270 nan 0.000 0.424 106 A N -0.405 122.503 122.820 0.146 0.000 1.930 106 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 106 A C 2.209 179.839 177.584 0.077 0.000 1.175 106 A CA 1.759 53.867 52.037 0.118 0.000 0.627 106 A CB -0.893 18.150 19.000 0.072 0.000 0.815 106 A HN 0.470 nan 8.150 nan 0.000 0.443 107 T N 0.013 114.599 114.554 0.054 0.000 2.684 107 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 107 T C 2.094 176.804 174.700 0.018 0.000 1.036 107 T CA 1.633 63.750 62.100 0.028 0.000 1.148 107 T CB -0.222 68.658 68.868 0.020 0.000 0.863 107 T HN 0.434 nan 8.240 nan 0.000 0.436 108 Q N 0.317 120.134 119.800 0.029 0.000 2.123 108 Q HA 0.094 4.434 4.340 -0.000 0.000 0.199 108 Q C 2.352 178.276 176.000 -0.125 0.000 0.966 108 Q CA 0.762 56.544 55.803 -0.035 0.000 0.845 108 Q CB -0.678 28.052 28.738 -0.014 0.000 0.907 108 Q HN 0.372 nan 8.270 nan 0.000 0.439 109 L N -0.024 121.140 121.223 -0.097 0.000 2.217 109 L HA 0.051 4.391 4.340 -0.000 0.000 0.211 109 L C 1.023 177.865 176.870 -0.046 0.000 1.107 109 L CA 2.018 56.780 54.840 -0.129 0.000 0.783 109 L CB -0.480 41.609 42.059 0.049 0.000 0.919 109 L HN 0.440 nan 8.230 nan 0.000 0.442 110 G N -1.233 107.563 108.800 -0.006 0.000 2.147 110 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.244 110 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.244 110 G C 0.227 175.145 174.900 0.030 0.000 1.005 110 G CA 0.353 45.457 45.100 0.007 0.000 0.713 110 G HN 1.023 nan 8.290 nan 0.000 0.515 111 A N -1.134 121.718 122.820 0.053 0.000 2.488 111 A HA 0.832 5.152 4.320 -0.000 0.000 0.298 111 A C -0.728 176.911 177.584 0.091 0.000 1.044 111 A CA -0.236 51.844 52.037 0.072 0.000 0.693 111 A CB 2.342 21.389 19.000 0.079 0.000 1.272 111 A HN 1.278 nan 8.150 nan 0.000 0.402 112 V N 2.427 122.396 119.914 0.093 0.000 2.487 112 V HA 0.354 4.473 4.120 -0.000 0.000 0.298 112 V C 0.682 176.852 176.094 0.127 0.000 1.028 112 V CA 0.093 62.456 62.300 0.104 0.000 0.860 112 V CB 1.616 33.487 31.823 0.080 0.000 0.991 112 V HN 1.108 nan 8.190 nan 0.000 0.427 113 N N 1.971 120.759 118.700 0.147 0.000 2.184 113 N HA 0.118 4.858 4.740 -0.000 0.000 0.206 113 N C -0.081 175.546 175.510 0.195 0.000 1.151 113 N CA -0.267 52.882 53.050 0.166 0.000 0.878 113 N CB 0.936 39.521 38.487 0.164 0.000 1.014 113 N HN 0.542 nan 8.380 nan 0.000 0.512 114 T N 0.748 115.421 114.554 0.198 0.000 2.991 114 T HA 0.373 4.722 4.350 -0.000 0.000 0.303 114 T C -1.378 173.495 174.700 0.288 0.000 1.015 114 T CA -0.491 61.754 62.100 0.241 0.000 1.007 114 T CB 2.429 71.361 68.868 0.107 0.000 1.034 114 T HN -0.114 nan 8.240 nan 0.000 0.446 115 V N 3.792 123.920 119.914 0.357 0.000 2.443 115 V HA 0.464 4.583 4.120 -0.000 0.000 0.293 115 V C -0.216 176.095 176.094 0.361 0.000 1.021 115 V CA -0.788 61.677 62.300 0.275 0.000 0.848 115 V CB 1.856 33.759 31.823 0.134 0.000 0.998 115 V HN 0.731 nan 8.190 nan 0.000 0.424 116 V N 6.584 126.699 119.914 0.335 0.000 2.407 116 V HA 0.479 4.599 4.120 -0.000 0.000 0.278 116 V C -0.032 176.165 176.094 0.173 0.000 1.037 116 V CA -0.312 62.173 62.300 0.308 0.000 0.900 116 V CB 1.549 33.548 31.823 0.295 0.000 0.983 116 V HN 0.669 nan 8.190 nan 0.000 0.459 117 I N 5.001 125.639 120.570 0.113 0.000 2.339 117 I HA 0.381 4.550 4.170 -0.000 0.000 0.290 117 I C -0.009 176.148 176.117 0.067 0.000 0.994 117 I CA -0.566 60.772 61.300 0.063 0.000 1.191 117 I CB 1.550 39.561 38.000 0.018 0.000 1.343 117 I HN 0.747 nan 8.210 nan 0.000 0.458 118 D N 5.020 125.469 120.400 0.081 0.000 2.506 118 D HA 0.397 5.037 4.640 -0.000 0.000 0.272 118 D C 1.165 177.508 176.300 0.071 0.000 1.214 118 D CA -0.580 53.469 54.000 0.082 0.000 1.067 118 D CB 0.779 41.640 40.800 0.101 0.000 1.117 118 D HN 0.451 nan 8.370 nan 0.000 0.578 119 A N -0.604 122.257 122.820 0.068 0.000 1.940 119 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 119 A C 1.952 179.577 177.584 0.068 0.000 1.176 119 A CA 2.312 54.383 52.037 0.056 0.000 0.631 119 A CB -1.456 17.573 19.000 0.048 0.000 0.814 119 A HN 0.738 nan 8.150 nan 0.000 0.446 120 T N -4.249 110.374 114.554 0.115 0.000 3.169 120 T HA 0.413 4.763 4.350 -0.000 0.000 0.250 120 T C 1.198 175.916 174.700 0.031 0.000 1.111 120 T CA 0.968 63.154 62.100 0.144 0.000 1.010 120 T CB -0.044 68.992 68.868 0.280 0.000 0.984 120 T HN 1.747 nan 8.240 nan 0.000 0.537 121 G N 0.994 109.787 108.800 -0.011 0.000 2.149 121 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.235 121 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.235 121 G C -0.278 174.442 174.900 -0.300 0.000 1.018 121 G CA -0.099 44.919 45.100 -0.137 0.000 0.728 121 G HN 0.753 nan 8.290 nan 0.000 0.508 122 H N 0.008 119.088 119.070 0.017 0.000 2.525 122 H HA 0.745 5.300 4.556 -0.001 0.000 0.340 122 H C 0.647 175.985 175.328 0.016 0.000 1.168 122 H CA 0.418 56.473 56.048 0.012 0.000 1.247 122 H CB 1.597 31.369 29.762 0.016 0.000 1.568 122 H HN 0.370 nan 8.280 nan 0.000 0.536 123 T N -0.931 113.701 114.554 0.132 0.000 2.876 123 T HA 0.566 4.916 4.350 -0.000 0.000 0.289 123 T C -0.578 174.163 174.700 0.068 0.000 1.014 123 T CA -1.017 61.128 62.100 0.075 0.000 0.986 123 T CB 1.430 70.314 68.868 0.027 0.000 1.021 123 T HN 0.510 nan 8.240 nan 0.000 0.458 124 T N 2.041 116.640 114.554 0.075 0.000 2.840 124 T HA 0.676 5.026 4.350 -0.000 0.000 0.287 124 T C 0.423 175.103 174.700 -0.035 0.000 0.991 124 T CA -0.808 61.297 62.100 0.008 0.000 0.964 124 T CB 1.393 70.291 68.868 0.050 0.000 0.954 124 T HN 1.040 nan 8.240 nan 0.000 0.438 125 G N 1.926 110.643 108.800 -0.139 0.000 2.377 125 G HA2 0.619 4.579 3.960 -0.000 0.000 0.299 125 G HA3 0.619 4.579 3.960 -0.000 0.000 0.299 125 G C -1.076 173.624 174.900 -0.334 0.000 1.150 125 G CA -0.268 44.772 45.100 -0.100 0.000 0.847 125 G HN 0.745 nan 8.290 nan 0.000 0.501 126 H N -0.227 118.881 119.070 0.064 0.000 2.949 126 H HA 0.488 5.043 4.556 -0.000 0.000 0.356 126 H C -0.588 174.780 175.328 0.066 0.000 1.212 126 H CA -0.853 55.227 56.048 0.054 0.000 1.136 126 H CB 2.197 31.975 29.762 0.026 0.000 1.869 126 H HN 0.450 nan 8.280 nan 0.000 0.556 127 N N 0.675 119.501 118.700 0.209 0.000 2.576 127 N HA 0.069 4.809 4.740 -0.000 0.000 0.269 127 N C -0.061 175.524 175.510 0.125 0.000 1.058 127 N CA -0.116 53.028 53.050 0.157 0.000 0.860 127 N CB 1.258 39.837 38.487 0.155 0.000 1.249 127 N HN 0.837 nan 8.380 nan 0.000 0.525 128 T N -0.888 113.730 114.554 0.107 0.000 3.107 128 T HA 0.093 4.443 4.350 -0.000 0.000 0.249 128 T C 0.789 175.546 174.700 0.094 0.000 1.096 128 T CA 0.312 62.457 62.100 0.075 0.000 1.012 128 T CB 0.278 69.170 68.868 0.039 0.000 0.977 128 T HN 0.167 nan 8.240 nan 0.000 0.527 129 D N 1.644 122.114 120.400 0.116 0.000 2.117 129 D HA -0.046 4.593 4.640 -0.000 0.000 0.198 129 D C 2.220 178.596 176.300 0.128 0.000 0.982 129 D CA 0.797 54.874 54.000 0.129 0.000 0.828 129 D CB -0.188 40.690 40.800 0.129 0.000 0.967 129 D HN 0.305 nan 8.370 nan 0.000 0.464 130 V N 1.562 121.541 119.914 0.108 0.000 2.261 130 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 130 V C 2.709 178.834 176.094 0.053 0.000 1.047 130 V CA 2.124 64.470 62.300 0.077 0.000 1.015 130 V CB -0.820 31.016 31.823 0.023 0.000 0.642 130 V HN 0.263 nan 8.190 nan 0.000 0.446 131 S N 0.932 116.659 115.700 0.045 0.000 2.382 131 S HA -0.113 4.356 4.470 -0.000 0.000 0.228 131 S C 2.081 176.671 174.600 -0.016 0.000 1.027 131 S CA 1.496 59.710 58.200 0.023 0.000 0.991 131 S CB -0.993 62.221 63.200 0.024 0.000 0.823 131 S HN 0.561 nan 8.310 nan 0.000 0.469 132 G N 0.421 109.241 108.800 0.033 0.000 2.402 132 G HA2 -0.088 3.871 3.960 -0.000 0.000 0.216 132 G HA3 -0.088 3.871 3.960 -0.000 0.000 0.216 132 G C 1.200 176.102 174.900 0.005 0.000 1.162 132 G CA 0.671 45.798 45.100 0.046 0.000 0.777 132 G HN 0.516 nan 8.290 nan 0.000 0.539 133 F N 2.240 122.141 119.950 -0.082 0.000 2.186 133 F HA 0.095 4.622 4.527 -0.000 0.000 0.299 133 F C 2.598 178.244 175.800 -0.257 0.000 1.090 133 F CA 1.437 59.370 58.000 -0.111 0.000 1.307 133 F CB -0.287 38.676 39.000 -0.061 0.000 1.019 133 F HN 0.127 nan 8.300 nan 0.000 0.489 134 G N -0.084 108.539 108.800 -0.295 0.000 2.440 134 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.218 134 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.218 134 G C 1.679 176.237 174.900 -0.570 0.000 1.154 134 G CA 0.977 45.542 45.100 -0.892 0.000 0.767 134 G HN 0.292 nan 8.290 nan 0.000 0.552 135 R N 0.818 121.085 120.500 -0.387 0.000 2.075 135 R HA 0.051 4.391 4.340 -0.000 0.000 0.232 135 R C 2.670 178.691 176.300 -0.464 0.000 1.126 135 R CA 1.839 57.687 56.100 -0.420 0.000 0.963 135 R CB -1.148 28.803 30.300 -0.581 0.000 0.858 135 R HN 0.237 nan 8.270 nan 0.000 0.435 136 G N 0.377 108.909 108.800 -0.447 0.000 2.469 136 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.219 136 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.219 136 G C 1.438 176.058 174.900 -0.466 0.000 1.150 136 G CA 1.215 46.070 45.100 -0.408 0.000 0.763 136 G HN 0.341 nan 8.290 nan 0.000 0.561 137 M N 0.131 119.378 119.600 -0.588 0.000 2.108 137 M HA -0.064 4.416 4.480 -0.000 0.000 0.261 137 M C 2.515 178.620 176.300 -0.325 0.000 1.066 137 M CA 1.612 56.626 55.300 -0.477 0.000 1.107 137 M CB -0.334 32.020 32.600 -0.410 0.000 1.356 137 M HN 0.305 nan 8.290 nan 0.000 0.406 138 E N -0.150 119.889 120.200 -0.270 0.000 2.072 138 E HA -0.220 4.129 4.350 -0.000 0.000 0.191 138 E C 1.949 178.441 176.600 -0.180 0.000 0.985 138 E CA 1.167 57.456 56.400 -0.185 0.000 0.801 138 E CB -0.116 29.495 29.700 -0.148 0.000 0.750 138 E HN 0.537 nan 8.360 nan 0.000 0.452 139 E N -0.285 119.791 120.200 -0.206 0.000 2.112 139 E HA -0.071 4.279 4.350 -0.000 0.000 0.190 139 E C 1.836 178.353 176.600 -0.138 0.000 0.979 139 E CA 1.008 57.315 56.400 -0.155 0.000 0.814 139 E CB 0.146 29.759 29.700 -0.146 0.000 0.762 139 E HN 0.232 nan 8.360 nan 0.000 0.460 140 G N -0.132 108.561 108.800 -0.178 0.000 2.850 140 G HA2 0.137 4.097 3.960 -0.000 0.000 0.211 140 G HA3 0.137 4.097 3.960 -0.000 0.000 0.211 140 G C 0.801 175.591 174.900 -0.183 0.000 1.124 140 G CA -0.227 44.780 45.100 -0.156 0.000 0.769 140 G HN 0.112 nan 8.290 nan 0.000 0.535 141 L N 1.522 122.592 121.223 -0.255 0.000 3.059 141 L HA 0.268 4.608 4.340 -0.000 0.000 0.298 141 L C -1.454 175.256 176.870 -0.266 0.000 1.304 141 L CA -1.042 53.603 54.840 -0.326 0.000 0.855 141 L CB 1.680 43.389 42.059 -0.583 0.000 1.266 141 L HN -0.045 nan 8.230 nan 0.000 0.572 142 P HA -0.098 nan 4.420 nan 0.000 0.223 142 P C 0.514 177.746 177.300 -0.114 0.000 1.151 142 P CA 1.264 64.282 63.100 -0.135 0.000 0.787 142 P CB 0.232 31.872 31.700 -0.100 0.000 0.788 143 N N -0.767 117.867 118.700 -0.111 0.000 2.203 143 N HA 0.233 4.973 4.740 -0.000 0.000 0.207 143 N C 0.321 175.784 175.510 -0.078 0.000 1.130 143 N CA -0.379 52.627 53.050 -0.074 0.000 0.861 143 N CB 0.258 38.718 38.487 -0.045 0.000 1.005 143 N HN 0.053 nan 8.380 nan 0.000 0.507 144 A N 1.393 124.115 122.820 -0.164 0.000 2.462 144 A HA 0.072 4.392 4.320 -0.000 0.000 0.243 144 A C 0.346 177.903 177.584 -0.045 0.000 1.076 144 A CA 0.045 51.963 52.037 -0.199 0.000 0.773 144 A CB 0.267 18.845 19.000 -0.705 0.000 1.010 144 A HN 0.195 nan 8.150 nan 0.000 0.493 145 K N 2.163 122.637 120.400 0.122 0.000 2.339 145 K HA 0.390 4.710 4.320 -0.000 0.000 0.286 145 K C -0.205 176.571 176.600 0.294 0.000 1.050 145 K CA -0.091 56.294 56.287 0.162 0.000 0.956 145 K CB 0.142 32.730 32.500 0.147 0.000 0.990 145 K HN 0.687 nan 8.250 nan 0.000 0.475 146 L N 3.758 125.100 121.223 0.198 0.000 2.959 146 L HA 0.122 4.462 4.340 -0.000 0.000 0.259 146 L C 0.452 177.427 176.870 0.174 0.000 1.185 146 L CA -0.211 54.776 54.840 0.246 0.000 0.998 146 L CB 0.324 42.478 42.059 0.158 0.000 1.337 146 L HN 0.708 nan 8.230 nan 0.000 0.555 147 D N 0.237 120.710 120.400 0.123 0.000 2.104 147 D HA -0.151 4.488 4.640 -0.000 0.000 0.194 147 D C 1.029 177.372 176.300 0.070 0.000 0.994 147 D CA 1.297 55.343 54.000 0.078 0.000 0.830 147 D CB 0.186 41.016 40.800 0.050 0.000 0.959 147 D HN 0.098 nan 8.370 nan 0.000 0.452 148 S N -0.342 115.398 115.700 0.067 0.000 2.672 148 S HA 0.540 5.010 4.470 -0.000 0.000 0.291 148 S C -1.308 173.301 174.600 0.015 0.000 1.145 148 S CA -0.767 57.453 58.200 0.032 0.000 1.013 148 S CB 0.846 64.046 63.200 -0.000 0.000 1.017 148 S HN -0.100 nan 8.310 nan 0.000 0.487 149 V N 4.642 124.566 119.914 0.017 0.000 2.789 149 V HA 0.645 4.765 4.120 -0.000 0.000 0.311 149 V C -0.587 175.469 176.094 -0.062 0.000 1.073 149 V CA -0.743 61.537 62.300 -0.033 0.000 0.921 149 V CB 2.167 34.054 31.823 0.106 0.000 1.009 149 V HN 0.703 nan 8.190 nan 0.000 0.426 150 V N 3.384 123.216 119.914 -0.136 0.000 2.459 150 V HA 0.507 4.626 4.120 -0.000 0.000 0.295 150 V C -0.274 175.750 176.094 -0.118 0.000 1.029 150 V CA -0.474 61.747 62.300 -0.132 0.000 0.874 150 V CB 1.625 33.326 31.823 -0.203 0.000 0.985 150 V HN 0.959 nan 8.190 nan 0.000 0.438 151 Q N 3.421 123.178 119.800 -0.072 0.000 2.333 151 Q HA 0.605 4.944 4.340 -0.000 0.000 0.268 151 Q C -1.659 174.313 176.000 -0.047 0.000 1.007 151 Q CA -0.516 55.260 55.803 -0.045 0.000 0.810 151 Q CB 2.067 30.788 28.738 -0.028 0.000 1.264 151 Q HN 0.587 nan 8.270 nan 0.000 0.452 152 V N 3.763 123.662 119.914 -0.025 0.000 2.348 152 V HA 0.749 4.869 4.120 -0.000 0.000 0.270 152 V C 0.280 176.378 176.094 0.008 0.000 1.037 152 V CA 0.370 62.669 62.300 -0.001 0.000 0.872 152 V CB 0.652 32.511 31.823 0.059 0.000 1.002 152 V HN 0.973 nan 8.190 nan 0.000 0.464 153 G N 4.129 112.924 108.800 -0.009 0.000 3.233 153 G HA2 0.299 4.258 3.960 -0.000 0.000 0.686 153 G HA3 0.299 4.258 3.960 -0.000 0.000 0.686 153 G C 0.001 174.885 174.900 -0.027 0.000 1.153 153 G CA -0.122 44.966 45.100 -0.019 0.000 0.853 153 G HN 1.294 nan 8.290 nan 0.000 0.582 154 A N 1.252 124.056 122.820 -0.027 0.000 2.431 154 A HA 0.767 5.086 4.320 -0.000 0.000 0.239 154 A C 1.507 179.076 177.584 -0.025 0.000 1.230 154 A CA 1.500 53.522 52.037 -0.026 0.000 0.928 154 A CB 0.156 19.143 19.000 -0.021 0.000 1.006 154 A HN 2.142 nan 8.150 nan 0.000 0.520 155 G N -1.939 106.841 108.800 -0.033 0.000 2.568 155 G HA2 0.545 4.505 3.960 -0.000 0.000 0.293 155 G HA3 0.545 4.505 3.960 -0.000 0.000 0.293 155 G C 0.878 175.753 174.900 -0.040 0.000 1.347 155 G CA -0.016 45.062 45.100 -0.037 0.000 1.039 155 G HN 1.356 nan 8.290 nan 0.000 0.523 156 G N -1.385 107.384 108.800 -0.052 0.000 2.611 156 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.301 156 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.301 156 G C 1.236 176.139 174.900 0.005 0.000 1.233 156 G CA 2.147 47.222 45.100 -0.042 0.000 0.993 156 G HN 2.005 nan 8.290 nan 0.000 0.553 157 V N -0.352 119.571 119.914 0.015 0.000 3.620 157 V HA 0.539 4.659 4.120 -0.000 0.000 0.286 157 V C 2.407 178.492 176.094 -0.014 0.000 1.288 157 V CA 1.505 63.823 62.300 0.029 0.000 1.178 157 V CB -0.405 31.455 31.823 0.062 0.000 0.986 157 V HN 1.761 nan 8.190 nan 0.000 0.431 158 G N 2.691 111.474 108.800 -0.029 0.000 2.450 158 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.220 158 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.220 158 G C 1.287 176.160 174.900 -0.044 0.000 1.130 158 G CA 1.297 46.364 45.100 -0.054 0.000 0.760 158 G HN 0.837 nan 8.290 nan 0.000 0.557 159 N N 0.810 119.503 118.700 -0.011 0.000 2.084 159 N HA 0.048 4.788 4.740 -0.000 0.000 0.190 159 N C 2.381 177.919 175.510 0.047 0.000 1.030 159 N CA 1.176 54.231 53.050 0.009 0.000 0.849 159 N CB -0.377 38.118 38.487 0.014 0.000 1.012 159 N HN 0.253 nan 8.380 nan 0.000 0.423 160 A N 1.072 123.925 122.820 0.056 0.000 1.930 160 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 160 A C 2.483 180.074 177.584 0.011 0.000 1.175 160 A CA 1.122 53.218 52.037 0.099 0.000 0.627 160 A CB -0.809 18.247 19.000 0.094 0.000 0.815 160 A HN 0.214 nan 8.150 nan 0.000 0.443 161 V N -0.072 119.748 119.914 -0.158 0.000 2.295 161 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 161 V C 3.068 178.993 176.094 -0.283 0.000 1.049 161 V CA 2.034 64.029 62.300 -0.509 0.000 1.024 161 V CB -1.235 30.205 31.823 -0.638 0.000 0.648 161 V HN 0.612 nan 8.190 nan 0.000 0.447 162 A N -1.043 121.717 122.820 -0.100 0.000 1.902 162 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 162 A C 2.236 179.899 177.584 0.133 0.000 1.181 162 A CA 1.955 53.995 52.037 0.006 0.000 0.623 162 A CB -0.771 18.236 19.000 0.012 0.000 0.818 162 A HN 0.576 nan 8.150 nan 0.000 0.443 163 Y N 0.736 121.035 120.300 -0.002 0.000 2.145 163 Y HA -0.127 4.423 4.550 -0.000 0.000 0.286 163 Y C 2.761 178.724 175.900 0.105 0.000 1.145 163 Y CA 0.842 58.970 58.100 0.046 0.000 1.148 163 Y CB -1.055 37.432 38.460 0.045 0.000 0.981 163 Y HN 0.325 nan 8.280 nan 0.000 0.507 164 A N 0.157 123.066 122.820 0.149 0.000 1.902 164 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 164 A C 2.492 180.235 177.584 0.264 0.000 1.181 164 A CA 1.744 53.874 52.037 0.155 0.000 0.623 164 A CB -1.185 17.904 19.000 0.148 0.000 0.818 164 A HN 0.505 nan 8.150 nan 0.000 0.443 165 L N -0.123 121.229 121.223 0.215 0.000 1.989 165 L HA -0.202 4.137 4.340 -0.000 0.000 0.211 165 L C 2.613 179.618 176.870 0.226 0.000 1.071 165 L CA 1.868 56.857 54.840 0.249 0.000 0.749 165 L CB -0.565 41.620 42.059 0.210 0.000 0.890 165 L HN 0.471 nan 8.230 nan 0.000 0.431 166 V N -4.209 115.824 119.914 0.198 0.000 3.217 166 V HA -0.064 4.055 4.120 -0.000 0.000 0.264 166 V C 2.020 178.201 176.094 0.144 0.000 1.135 166 V CA 1.442 63.841 62.300 0.164 0.000 1.142 166 V CB -0.971 30.943 31.823 0.151 0.000 0.754 166 V HN 0.603 nan 8.190 nan 0.000 0.484 167 T N -3.295 111.352 114.554 0.155 0.000 3.086 167 T HA 0.176 4.526 4.350 -0.000 0.000 0.250 167 T C 0.831 175.462 174.700 -0.116 0.000 1.074 167 T CA 0.616 62.729 62.100 0.022 0.000 0.988 167 T CB -0.484 68.333 68.868 -0.085 0.000 0.988 167 T HN 0.625 nan 8.240 nan 0.000 0.530 168 H N 0.174 119.255 119.070 0.018 0.000 2.492 168 H HA 0.556 5.112 4.556 -0.001 0.000 0.264 168 H C 1.412 176.747 175.328 0.011 0.000 1.150 168 H CA -0.162 55.887 56.048 0.002 0.000 0.962 168 H CB 0.473 30.233 29.762 -0.004 0.000 1.766 168 H HN 0.435 nan 8.280 nan 0.000 0.589 169 G N -0.327 108.529 108.800 0.093 0.000 2.231 169 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.206 169 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.206 169 G C -0.035 174.920 174.900 0.092 0.000 0.996 169 G CA -0.048 45.093 45.100 0.069 0.000 0.645 169 G HN 0.202 nan 8.290 nan 0.000 0.498 170 V N 2.001 121.992 119.914 0.127 0.000 2.446 170 V HA 0.278 4.398 4.120 -0.000 0.000 0.276 170 V C 1.565 177.720 176.094 0.102 0.000 1.030 170 V CA 1.247 63.631 62.300 0.140 0.000 1.033 170 V CB 1.416 33.348 31.823 0.181 0.000 0.993 170 V HN 0.523 nan 8.190 nan 0.000 0.477 171 Q N 4.131 123.982 119.800 0.084 0.000 2.062 171 Q HA 0.041 4.381 4.340 -0.000 0.000 0.196 171 Q C 1.038 177.070 176.000 0.054 0.000 0.967 171 Q CA 1.147 56.986 55.803 0.060 0.000 0.832 171 Q CB 0.322 29.088 28.738 0.048 0.000 0.899 171 Q HN 0.665 nan 8.270 nan 0.000 0.442 172 K N 0.534 120.966 120.400 0.054 0.000 2.463 172 K HA 0.331 4.650 4.320 -0.000 0.000 0.255 172 K C -1.969 174.657 176.600 0.044 0.000 0.942 172 K CA -0.586 55.725 56.287 0.040 0.000 0.814 172 K CB 1.329 33.843 32.500 0.024 0.000 1.122 172 K HN 0.047 nan 8.250 nan 0.000 0.425 173 L N 4.044 125.291 121.223 0.040 0.000 2.305 173 L HA 0.366 4.705 4.340 -0.000 0.000 0.284 173 L C -1.148 175.727 176.870 0.008 0.000 1.013 173 L CA 0.019 54.880 54.840 0.034 0.000 0.819 173 L CB 1.675 43.764 42.059 0.051 0.000 1.227 173 L HN 0.633 nan 8.230 nan 0.000 0.417 174 Q N 4.109 123.902 119.800 -0.011 0.000 2.340 174 Q HA 0.542 4.882 4.340 -0.000 0.000 0.259 174 Q C -1.175 174.804 176.000 -0.034 0.000 0.964 174 Q CA -0.634 55.154 55.803 -0.025 0.000 0.900 174 Q CB 2.262 30.976 28.738 -0.039 0.000 1.228 174 Q HN 0.494 nan 8.270 nan 0.000 0.449 175 V N 2.057 121.955 119.914 -0.027 0.000 2.370 175 V HA 0.660 4.780 4.120 -0.000 0.000 0.283 175 V C -0.298 175.778 176.094 -0.031 0.000 1.023 175 V CA -0.614 61.669 62.300 -0.029 0.000 0.857 175 V CB 1.337 33.147 31.823 -0.021 0.000 0.985 175 V HN 0.813 nan 8.190 nan 0.000 0.443 176 A N 4.045 126.843 122.820 -0.036 0.000 2.330 176 A HA 0.792 5.112 4.320 -0.000 0.000 0.327 176 A C -0.685 176.886 177.584 -0.022 0.000 1.155 176 A CA -0.469 51.549 52.037 -0.031 0.000 0.803 176 A CB 1.153 20.128 19.000 -0.042 0.000 1.208 176 A HN 0.804 nan 8.150 nan 0.000 0.477 177 D N 2.025 122.415 120.400 -0.017 0.000 2.756 177 D HA 0.207 4.847 4.640 -0.000 0.000 0.226 177 D C 0.669 176.962 176.300 -0.011 0.000 1.186 177 D CA -0.602 53.389 54.000 -0.015 0.000 0.845 177 D CB 1.704 42.493 40.800 -0.017 0.000 1.610 177 D HN 0.334 nan 8.370 nan 0.000 0.465 178 L N 0.871 122.089 121.223 -0.009 0.000 2.051 178 L HA -0.153 4.187 4.340 -0.000 0.000 0.214 178 L C 0.818 177.684 176.870 -0.007 0.000 1.076 178 L CA 1.726 56.562 54.840 -0.006 0.000 0.758 178 L CB -0.298 41.757 42.059 -0.006 0.000 0.890 178 L HN 0.493 nan 8.230 nan 0.000 0.433 179 D N -0.522 119.872 120.400 -0.010 0.000 2.422 179 D HA 0.040 4.679 4.640 -0.000 0.000 0.227 179 D C 1.165 177.459 176.300 -0.010 0.000 1.190 179 D CA 0.054 54.049 54.000 -0.009 0.000 0.905 179 D CB 1.223 42.018 40.800 -0.009 0.000 1.034 179 D HN 0.054 nan 8.370 nan 0.000 0.507 180 T N 1.325 115.874 114.554 -0.009 0.000 2.759 180 T HA -0.205 4.145 4.350 -0.000 0.000 0.269 180 T C 1.963 176.657 174.700 -0.010 0.000 1.042 180 T CA 1.829 63.923 62.100 -0.010 0.000 1.140 180 T CB -0.071 68.791 68.868 -0.009 0.000 0.864 180 T HN 0.542 nan 8.240 nan 0.000 0.455 181 S N 1.551 117.246 115.700 -0.009 0.000 2.402 181 S HA -0.082 4.388 4.470 -0.000 0.000 0.229 181 S C 2.087 176.681 174.600 -0.010 0.000 1.021 181 S CA 0.614 58.809 58.200 -0.008 0.000 0.974 181 S CB -0.359 62.838 63.200 -0.006 0.000 0.800 181 S HN 0.356 nan 8.310 nan 0.000 0.484 182 R N 1.134 121.628 120.500 -0.010 0.000 2.075 182 R HA 0.029 4.369 4.340 -0.000 0.000 0.232 182 R C 2.597 178.888 176.300 -0.014 0.000 1.126 182 R CA 1.342 57.435 56.100 -0.011 0.000 0.963 182 R CB -0.835 29.458 30.300 -0.011 0.000 0.858 182 R HN 0.576 nan 8.270 nan 0.000 0.435 183 A N 0.450 123.261 122.820 -0.015 0.000 1.898 183 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 183 A C 2.034 179.609 177.584 -0.016 0.000 1.181 183 A CA 1.436 53.463 52.037 -0.017 0.000 0.620 183 A CB -0.471 18.519 19.000 -0.017 0.000 0.819 183 A HN 0.307 nan 8.150 nan 0.000 0.442 184 Q N 0.024 119.815 119.800 -0.014 0.000 2.084 184 Q HA -0.023 4.317 4.340 -0.000 0.000 0.202 184 Q C 2.035 178.026 176.000 -0.016 0.000 0.978 184 Q CA 2.149 57.943 55.803 -0.014 0.000 0.844 184 Q CB -0.679 28.051 28.738 -0.012 0.000 0.898 184 Q HN 0.542 nan 8.270 nan 0.000 0.426 185 A N 0.226 123.036 122.820 -0.016 0.000 1.908 185 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 185 A C 2.003 179.573 177.584 -0.025 0.000 1.181 185 A CA 1.593 53.619 52.037 -0.018 0.000 0.627 185 A CB -0.925 18.066 19.000 -0.014 0.000 0.818 185 A HN 0.474 nan 8.150 nan 0.000 0.445 186 L N -0.187 121.021 121.223 -0.024 0.000 2.046 186 L HA -0.053 4.286 4.340 -0.000 0.000 0.208 186 L C 2.674 179.524 176.870 -0.034 0.000 1.077 186 L CA 2.218 57.040 54.840 -0.030 0.000 0.747 186 L CB -1.026 41.019 42.059 -0.023 0.000 0.896 186 L HN 0.355 nan 8.230 nan 0.000 0.432 187 A N -0.676 122.129 122.820 -0.025 0.000 1.908 187 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 187 A C 2.006 179.573 177.584 -0.029 0.000 1.181 187 A CA 2.028 54.052 52.037 -0.022 0.000 0.627 187 A CB -0.901 18.090 19.000 -0.015 0.000 0.818 187 A HN 0.553 nan 8.150 nan 0.000 0.445 188 D N -0.362 120.020 120.400 -0.029 0.000 2.117 188 D HA -0.094 4.545 4.640 -0.000 0.000 0.197 188 D C 2.105 178.375 176.300 -0.049 0.000 0.987 188 D CA 1.398 55.379 54.000 -0.032 0.000 0.829 188 D CB -0.539 40.246 40.800 -0.026 0.000 0.961 188 D HN 0.216 nan 8.370 nan 0.000 0.460 189 V N 1.625 121.502 119.914 -0.062 0.000 2.287 189 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 189 V C 2.463 178.467 176.094 -0.149 0.000 1.053 189 V CA 1.079 63.321 62.300 -0.097 0.000 1.027 189 V CB -0.258 31.506 31.823 -0.098 0.000 0.646 189 V HN 0.171 nan 8.190 nan 0.000 0.447 190 I N 0.612 121.098 120.570 -0.140 0.000 2.202 190 I HA -0.166 4.004 4.170 -0.000 0.000 0.242 190 I C 2.304 178.365 176.117 -0.093 0.000 1.091 190 I CA 1.520 62.721 61.300 -0.167 0.000 1.368 190 I CB -1.644 36.315 38.000 -0.067 0.000 1.058 190 I HN 0.379 nan 8.210 nan 0.000 0.410 191 N N 1.295 119.966 118.700 -0.048 0.000 2.166 191 N HA -0.214 4.525 4.740 -0.000 0.000 0.186 191 N C 1.677 177.172 175.510 -0.026 0.000 1.019 191 N CA 1.356 54.393 53.050 -0.021 0.000 0.856 191 N CB -0.723 37.756 38.487 -0.013 0.000 0.993 191 N HN 0.409 nan 8.380 nan 0.000 0.426 192 N N 0.699 119.372 118.700 -0.045 0.000 2.188 192 N HA -0.040 4.700 4.740 -0.000 0.000 0.184 192 N C 1.457 176.940 175.510 -0.045 0.000 1.018 192 N CA 1.324 54.350 53.050 -0.040 0.000 0.858 192 N CB -0.205 38.255 38.487 -0.047 0.000 0.989 192 N HN 0.220 nan 8.380 nan 0.000 0.426 193 A N -0.067 122.697 122.820 -0.093 0.000 1.930 193 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 193 A C 2.191 179.790 177.584 0.025 0.000 1.175 193 A CA 1.950 53.929 52.037 -0.096 0.000 0.627 193 A CB -0.736 18.045 19.000 -0.366 0.000 0.815 193 A HN 0.327 nan 8.150 nan 0.000 0.443 194 V N -4.300 115.639 119.914 0.042 0.000 3.471 194 V HA 0.518 4.638 4.120 -0.000 0.000 0.258 194 V C 1.384 177.509 176.094 0.052 0.000 1.192 194 V CA 0.772 63.128 62.300 0.093 0.000 1.116 194 V CB -0.716 31.183 31.823 0.127 0.000 0.792 194 V HN 1.560 nan 8.190 nan 0.000 0.459 195 G N 1.582 110.399 108.800 0.028 0.000 2.171 195 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.238 195 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.238 195 G C 0.118 175.029 174.900 0.018 0.000 1.039 195 G CA 0.434 45.545 45.100 0.019 0.000 0.759 195 G HN 1.159 nan 8.290 nan 0.000 0.501 196 R N -1.646 118.865 120.500 0.019 0.000 2.716 196 R HA 0.621 4.961 4.340 -0.000 0.000 0.271 196 R C -0.665 175.645 176.300 0.016 0.000 1.028 196 R CA -0.961 55.149 56.100 0.018 0.000 0.883 196 R CB 0.868 31.182 30.300 0.023 0.000 1.250 196 R HN 0.104 nan 8.270 nan 0.000 0.465 197 E N 0.860 121.068 120.200 0.013 0.000 1.852 197 E HA 0.186 4.536 4.350 -0.000 0.000 0.276 197 E C 0.262 176.873 176.600 0.018 0.000 1.163 197 E CA 0.117 56.523 56.400 0.011 0.000 1.117 197 E CB 0.475 30.180 29.700 0.007 0.000 1.124 197 E HN 0.646 nan 8.360 nan 0.000 0.458 198 A N 3.679 126.514 122.820 0.025 0.000 1.975 198 A HA 0.084 4.404 4.320 -0.000 0.000 0.215 198 A C 0.667 178.270 177.584 0.032 0.000 1.170 198 A CA 0.367 52.426 52.037 0.037 0.000 0.656 198 A CB 0.591 19.625 19.000 0.056 0.000 0.821 198 A HN 0.337 nan 8.150 nan 0.000 0.449 199 V N -0.361 119.566 119.914 0.021 0.000 2.628 199 V HA 0.596 4.715 4.120 -0.000 0.000 0.306 199 V C -0.673 175.423 176.094 0.003 0.000 1.045 199 V CA -0.644 61.665 62.300 0.014 0.000 0.905 199 V CB 1.493 33.323 31.823 0.011 0.000 0.997 199 V HN 0.166 nan 8.190 nan 0.000 0.436 200 V N 3.166 123.079 119.914 -0.001 0.000 2.638 200 V HA 0.868 4.987 4.120 -0.000 0.000 0.306 200 V C 0.418 176.505 176.094 -0.012 0.000 1.052 200 V CA -0.010 62.286 62.300 -0.007 0.000 0.885 200 V CB 1.838 33.657 31.823 -0.007 0.000 0.999 200 V HN 1.057 nan 8.190 nan 0.000 0.424 201 G N 5.116 113.909 108.800 -0.013 0.000 2.406 201 G HA2 0.538 4.498 3.960 -0.000 0.000 0.251 201 G HA3 0.538 4.498 3.960 -0.000 0.000 0.251 201 G C -0.397 174.493 174.900 -0.017 0.000 1.271 201 G CA 0.382 45.472 45.100 -0.016 0.000 0.859 201 G HN 1.617 nan 8.290 nan 0.000 0.540 202 V N -0.385 119.516 119.914 -0.022 0.000 3.040 202 V HA 0.566 4.686 4.120 -0.000 0.000 0.312 202 V C -0.694 175.386 176.094 -0.023 0.000 1.115 202 V CA -1.508 60.778 62.300 -0.024 0.000 0.998 202 V CB 2.149 33.953 31.823 -0.031 0.000 1.042 202 V HN 0.514 nan 8.190 nan 0.000 0.433 203 D N 1.813 122.200 120.400 -0.021 0.000 2.455 203 D HA 0.409 5.048 4.640 -0.000 0.000 0.241 203 D C 1.115 177.403 176.300 -0.020 0.000 1.138 203 D CA 0.725 54.715 54.000 -0.017 0.000 0.877 203 D CB 1.840 42.632 40.800 -0.014 0.000 1.187 203 D HN 0.917 nan 8.370 nan 0.000 0.451 204 A N 3.996 126.807 122.820 -0.014 0.000 1.969 204 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 204 A C 0.978 178.559 177.584 -0.004 0.000 1.169 204 A CA 0.814 52.846 52.037 -0.010 0.000 0.635 204 A CB -0.064 18.935 19.000 -0.001 0.000 0.810 204 A HN 0.494 nan 8.150 nan 0.000 0.445 205 R N -0.868 119.630 120.500 -0.003 0.000 2.401 205 R HA 0.396 4.736 4.340 -0.000 0.000 0.299 205 R C 1.050 177.347 176.300 -0.006 0.000 1.064 205 R CA 0.581 56.681 56.100 -0.000 0.000 1.000 205 R CB 0.077 30.377 30.300 -0.000 0.000 0.973 205 R HN 0.615 nan 8.270 nan 0.000 0.438 206 G N 2.708 111.507 108.800 -0.002 0.000 2.143 206 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.248 206 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.248 206 G C 0.593 175.478 174.900 -0.025 0.000 0.991 206 G CA 0.118 45.212 45.100 -0.009 0.000 0.689 206 G HN 0.621 nan 8.290 nan 0.000 0.522 207 I N 0.617 121.168 120.570 -0.032 0.000 2.567 207 I HA 0.052 4.222 4.170 -0.000 0.000 0.257 207 I C 2.253 178.300 176.117 -0.118 0.000 1.184 207 I CA 2.131 63.386 61.300 -0.076 0.000 1.451 207 I CB -0.094 37.855 38.000 -0.085 0.000 1.089 207 I HN 0.347 nan 8.210 nan 0.000 0.441 208 E N 0.655 120.815 120.200 -0.068 0.000 2.070 208 E HA -0.249 4.101 4.350 -0.000 0.000 0.197 208 E C 1.862 178.419 176.600 -0.072 0.000 1.004 208 E CA 1.779 58.140 56.400 -0.065 0.000 0.805 208 E CB -0.340 29.370 29.700 0.016 0.000 0.744 208 E HN 0.498 nan 8.360 nan 0.000 0.451 209 D N -0.470 119.904 120.400 -0.045 0.000 2.144 209 D HA -0.111 4.528 4.640 -0.000 0.000 0.199 209 D C 1.944 178.218 176.300 -0.045 0.000 0.984 209 D CA 0.830 54.811 54.000 -0.033 0.000 0.834 209 D CB -0.186 40.601 40.800 -0.021 0.000 0.955 209 D HN 0.071 nan 8.370 nan 0.000 0.465 210 V N 1.045 120.919 119.914 -0.067 0.000 2.358 210 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 210 V C 2.520 178.559 176.094 -0.092 0.000 1.047 210 V CA 0.948 63.204 62.300 -0.073 0.000 1.035 210 V CB -0.328 31.446 31.823 -0.082 0.000 0.658 210 V HN 0.159 nan 8.190 nan 0.000 0.452 211 I N 0.805 121.279 120.570 -0.160 0.000 2.226 211 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 211 I C 2.696 178.801 176.117 -0.021 0.000 1.100 211 I CA 1.519 62.695 61.300 -0.207 0.000 1.374 211 I CB -0.606 37.111 38.000 -0.473 0.000 1.057 211 I HN 0.282 nan 8.210 nan 0.000 0.413 212 A N 0.646 123.455 122.820 -0.018 0.000 1.978 212 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 212 A C 2.394 180.055 177.584 0.128 0.000 1.170 212 A CA 1.952 54.050 52.037 0.102 0.000 0.636 212 A CB -0.686 18.337 19.000 0.038 0.000 0.810 212 A HN 0.461 nan 8.150 nan 0.000 0.448 213 A N -1.177 121.668 122.820 0.042 0.000 2.178 213 A HA 0.606 4.925 4.320 -0.000 0.000 0.211 213 A C 1.311 178.879 177.584 -0.026 0.000 1.157 213 A CA 0.836 52.873 52.037 0.000 0.000 0.780 213 A CB -0.569 18.424 19.000 -0.012 0.000 0.828 213 A HN 0.891 nan 8.150 nan 0.000 0.476 214 A N -0.429 122.386 122.820 -0.008 0.000 2.252 214 A HA 0.491 4.810 4.320 -0.000 0.000 0.305 214 A C 0.419 177.908 177.584 -0.158 0.000 1.097 214 A CA -0.127 51.874 52.037 -0.060 0.000 0.849 214 A CB 0.445 19.401 19.000 -0.073 0.000 1.142 214 A HN 0.203 nan 8.150 nan 0.000 0.499 215 D N -0.278 120.029 120.400 -0.155 0.000 2.249 215 D HA 0.219 4.859 4.640 -0.000 0.000 0.205 215 D C 0.801 176.859 176.300 -0.403 0.000 0.962 215 D CA 1.674 55.560 54.000 -0.191 0.000 0.860 215 D CB 0.342 41.152 40.800 0.017 0.000 0.955 215 D HN 0.695 nan 8.370 nan 0.000 0.505 216 G N -0.414 108.030 108.800 -0.594 0.000 2.646 216 G HA2 0.468 4.427 3.960 -0.000 0.000 0.291 216 G HA3 0.468 4.427 3.960 -0.000 0.000 0.291 216 G C -1.975 172.397 174.900 -0.880 0.000 1.445 216 G CA -0.437 43.827 45.100 -1.393 0.000 0.814 216 G HN 0.024 nan 8.290 nan 0.000 0.495 217 V N -0.060 119.360 119.914 -0.823 0.000 2.851 217 V HA 0.747 4.867 4.120 -0.000 0.000 0.307 217 V C -1.302 174.678 176.094 -0.189 0.000 1.129 217 V CA -0.561 61.495 62.300 -0.406 0.000 0.932 217 V CB 1.961 33.565 31.823 -0.366 0.000 1.024 217 V HN 0.816 nan 8.190 nan 0.000 0.426 218 V N 5.450 125.344 119.914 -0.033 0.000 2.495 218 V HA 0.486 4.606 4.120 -0.000 0.000 0.298 218 V C -0.117 176.044 176.094 0.112 0.000 1.031 218 V CA -0.746 61.636 62.300 0.137 0.000 0.871 218 V CB 1.849 33.800 31.823 0.213 0.000 0.988 218 V HN 0.967 nan 8.190 nan 0.000 0.432 219 N N 3.475 122.271 118.700 0.159 0.000 2.422 219 N HA 0.492 5.231 4.740 -0.000 0.000 0.264 219 N C 0.243 175.803 175.510 0.083 0.000 1.063 219 N CA 0.178 53.307 53.050 0.132 0.000 0.959 219 N CB 1.595 40.161 38.487 0.132 0.000 1.087 219 N HN 0.826 nan 8.380 nan 0.000 0.483 220 A N 2.486 125.330 122.820 0.039 0.000 2.594 220 A HA 0.204 4.523 4.320 -0.000 0.000 0.287 220 A C 0.503 178.077 177.584 -0.017 0.000 1.227 220 A CA -0.277 51.763 52.037 0.005 0.000 0.952 220 A CB -0.628 18.355 19.000 -0.028 0.000 1.161 220 A HN 0.689 nan 8.150 nan 0.000 0.524 221 T N -3.303 111.241 114.554 -0.016 0.000 2.912 221 T HA 0.510 4.860 4.350 -0.000 0.000 0.280 221 T C -1.914 172.734 174.700 -0.087 0.000 0.989 221 T CA -1.699 60.365 62.100 -0.059 0.000 0.995 221 T CB 1.441 70.281 68.868 -0.047 0.000 1.077 221 T HN -0.014 nan 8.240 nan 0.000 0.531 222 P HA 0.108 nan 4.420 nan 0.000 0.245 222 P C 0.414 177.645 177.300 -0.116 0.000 1.212 222 P CA 0.081 63.062 63.100 -0.197 0.000 0.774 222 P CB 0.017 31.465 31.700 -0.419 0.000 0.999 223 M N 0.169 119.721 119.600 -0.080 0.000 2.260 223 M HA 0.191 4.671 4.480 -0.000 0.000 0.348 223 M C 1.571 177.866 176.300 -0.008 0.000 1.342 223 M CA 1.507 56.799 55.300 -0.012 0.000 1.040 223 M CB -0.571 32.016 32.600 -0.022 0.000 1.810 223 M HN 0.301 nan 8.290 nan 0.000 0.453 224 G N 2.805 111.611 108.800 0.009 0.000 2.278 224 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.210 224 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.210 224 G C 0.210 175.113 174.900 0.005 0.000 1.000 224 G CA -0.405 44.693 45.100 -0.004 0.000 0.635 224 G HN 0.557 nan 8.290 nan 0.000 0.495 225 M N 1.232 120.846 119.600 0.022 0.000 2.226 225 M HA 0.272 4.752 4.480 -0.000 0.000 0.324 225 M C -1.054 175.257 176.300 0.020 0.000 1.112 225 M CA -1.185 54.126 55.300 0.019 0.000 1.176 225 M CB 0.718 33.344 32.600 0.044 0.000 1.430 225 M HN -0.101 nan 8.290 nan 0.000 0.462 226 P HA -0.108 nan 4.420 nan 0.000 0.219 226 P C 0.465 177.733 177.300 -0.054 0.000 1.146 226 P CA 1.273 64.359 63.100 -0.023 0.000 0.808 226 P CB 0.008 31.694 31.700 -0.024 0.000 0.779 227 A N -1.876 120.898 122.820 -0.077 0.000 2.275 227 A HA 0.003 4.323 4.320 -0.000 0.000 0.212 227 A C 0.590 177.883 177.584 -0.486 0.000 1.201 227 A CA 0.508 52.408 52.037 -0.228 0.000 0.843 227 A CB -0.663 18.199 19.000 -0.230 0.000 0.873 227 A HN 0.213 nan 8.150 nan 0.000 0.492 228 H N 0.133 119.182 119.070 -0.035 0.000 2.712 228 H HA 0.196 4.752 4.556 -0.001 0.000 0.226 228 H C -2.938 172.368 175.328 -0.037 0.000 1.422 228 H CA -1.570 54.458 56.048 -0.035 0.000 1.270 228 H CB 0.306 30.045 29.762 -0.038 0.000 1.891 228 H HN 0.325 nan 8.280 nan 0.000 0.518 229 P HA 0.237 nan 4.420 nan 0.000 0.269 229 P C 0.888 178.187 177.300 -0.002 0.000 1.215 229 P CA 0.878 63.980 63.100 0.002 0.000 0.780 229 P CB 1.646 33.334 31.700 -0.019 0.000 0.898 230 G N 0.988 109.776 108.800 -0.021 0.000 2.384 230 G HA2 0.129 4.088 3.960 -0.000 0.000 0.204 230 G HA3 0.129 4.088 3.960 -0.000 0.000 0.204 230 G C -0.869 173.988 174.900 -0.073 0.000 1.237 230 G CA -0.104 44.970 45.100 -0.044 0.000 1.060 230 G HN 0.836 nan 8.290 nan 0.000 0.514 231 T N -2.934 111.553 114.554 -0.113 0.000 2.906 231 T HA 0.816 5.165 4.350 -0.000 0.000 0.295 231 T C 1.027 175.626 174.700 -0.169 0.000 1.061 231 T CA 0.456 62.436 62.100 -0.200 0.000 1.000 231 T CB 1.829 70.487 68.868 -0.349 0.000 1.103 231 T HN 2.200 nan 8.240 nan 0.000 0.486 232 A N 1.135 123.863 122.820 -0.154 0.000 2.206 232 A HA 0.531 4.850 4.320 -0.000 0.000 0.211 232 A C 0.366 178.032 177.584 0.136 0.000 1.158 232 A CA 0.128 52.176 52.037 0.018 0.000 0.761 232 A CB -0.846 18.222 19.000 0.113 0.000 0.801 232 A HN 0.958 nan 8.150 nan 0.000 0.473 233 F N -3.845 116.086 119.950 -0.031 0.000 2.711 233 F HA 0.568 5.094 4.527 -0.001 0.000 0.313 233 F C -1.104 174.673 175.800 -0.038 0.000 1.141 233 F CA -1.871 56.107 58.000 -0.037 0.000 0.941 233 F CB 0.506 39.476 39.000 -0.050 0.000 1.349 233 F HN -0.185 nan 8.300 nan 0.000 0.464 234 D N 1.722 122.204 120.400 0.137 0.000 2.346 234 D HA 0.153 4.792 4.640 -0.000 0.000 0.260 234 D C 1.310 177.647 176.300 0.063 0.000 1.252 234 D CA 0.095 54.114 54.000 0.032 0.000 0.895 234 D CB 1.684 42.518 40.800 0.057 0.000 1.097 234 D HN 0.688 nan 8.370 nan 0.000 0.489 235 V N 2.223 122.072 119.914 -0.108 0.000 3.078 235 V HA -0.159 3.961 4.120 -0.000 0.000 0.265 235 V C 1.918 178.018 176.094 0.010 0.000 1.122 235 V CA 1.549 63.804 62.300 -0.074 0.000 1.141 235 V CB -1.033 30.699 31.823 -0.151 0.000 0.735 235 V HN 0.530 nan 8.190 nan 0.000 0.498 236 S N 1.149 116.856 115.700 0.012 0.000 2.469 236 S HA -0.235 4.235 4.470 -0.000 0.000 0.238 236 S C 1.912 176.527 174.600 0.025 0.000 0.998 236 S CA 1.215 59.425 58.200 0.016 0.000 0.957 236 S CB -1.542 61.665 63.200 0.012 0.000 0.764 236 S HN 1.060 nan 8.310 nan 0.000 0.514 237 C N 0.622 119.948 119.300 0.043 0.000 2.500 237 C HA 0.436 4.896 4.460 -0.000 0.000 0.273 237 C C 1.074 176.022 174.990 -0.071 0.000 1.428 237 C CA -1.139 57.884 59.018 0.009 0.000 1.766 237 C CB -1.791 25.956 27.740 0.012 0.000 1.817 237 C HN 0.531 nan 8.230 nan 0.000 0.543 238 L N 2.563 123.740 121.223 -0.078 0.000 2.436 238 L HA 0.419 4.759 4.340 -0.000 0.000 0.265 238 L C 0.951 177.821 176.870 0.000 0.000 1.168 238 L CA 0.646 55.365 54.840 -0.202 0.000 0.815 238 L CB 0.974 42.983 42.059 -0.084 0.000 1.109 238 L HN 0.513 nan 8.230 nan 0.000 0.462 239 T N -2.395 112.276 114.554 0.196 0.000 2.907 239 T HA 0.292 4.642 4.350 -0.000 0.000 0.290 239 T C 0.616 175.441 174.700 0.208 0.000 1.066 239 T CA -0.880 61.350 62.100 0.216 0.000 1.012 239 T CB 1.629 70.627 68.868 0.217 0.000 1.184 239 T HN 0.705 nan 8.240 nan 0.000 0.522 240 K N 0.069 120.544 120.400 0.125 0.000 2.281 240 K HA -0.112 4.207 4.320 -0.000 0.000 0.203 240 K C 0.657 177.320 176.600 0.105 0.000 1.046 240 K CA 1.519 57.867 56.287 0.101 0.000 0.938 240 K CB -0.271 32.269 32.500 0.067 0.000 0.737 240 K HN 0.460 nan 8.250 nan 0.000 0.458 241 D N 0.489 120.940 120.400 0.085 0.000 2.323 241 D HA 0.003 4.642 4.640 -0.000 0.000 0.209 241 D C 0.015 176.323 176.300 0.014 0.000 0.973 241 D CA 0.468 54.484 54.000 0.027 0.000 0.874 241 D CB -0.137 40.638 40.800 -0.042 0.000 0.930 241 D HN 0.340 nan 8.370 nan 0.000 0.521 242 H N 0.107 119.196 119.070 0.032 0.000 2.771 242 H HA 0.091 4.647 4.556 -0.001 0.000 0.364 242 H C 0.509 175.895 175.328 0.098 0.000 1.133 242 H CA -0.079 55.960 56.048 -0.014 0.000 1.423 242 H CB 0.551 30.273 29.762 -0.067 0.000 1.425 242 H HN 0.094 nan 8.280 nan 0.000 0.606 243 W N 1.543 122.942 121.300 0.164 0.000 2.578 243 W HA 0.626 5.286 4.660 -0.000 0.000 0.346 243 W C -1.779 174.825 176.519 0.140 0.000 1.075 243 W CA -1.096 56.322 57.345 0.121 0.000 1.233 243 W CB 0.303 29.807 29.460 0.074 0.000 1.358 243 W HN 0.203 nan 8.180 nan 0.000 0.574 244 V N 2.063 122.232 119.914 0.425 0.000 2.638 244 V HA 0.730 4.850 4.120 -0.000 0.000 0.306 244 V C 0.202 176.542 176.094 0.410 0.000 1.052 244 V CA -0.550 61.911 62.300 0.268 0.000 0.885 244 V CB 1.385 33.313 31.823 0.175 0.000 0.999 244 V HN 0.847 nan 8.190 nan 0.000 0.424 245 G N 1.513 110.560 108.800 0.412 0.000 2.498 245 G HA2 0.696 4.655 3.960 -0.000 0.000 0.312 245 G HA3 0.696 4.655 3.960 -0.000 0.000 0.312 245 G C -1.873 173.199 174.900 0.287 0.000 1.230 245 G CA -0.274 45.064 45.100 0.396 0.000 0.968 245 G HN 0.550 nan 8.290 nan 0.000 0.481 246 D N 0.506 121.058 120.400 0.254 0.000 2.964 246 D HA 0.260 4.899 4.640 -0.000 0.000 0.234 246 D C 0.985 177.419 176.300 0.223 0.000 1.223 246 D CA -0.536 53.584 54.000 0.200 0.000 0.889 246 D CB 2.568 43.454 40.800 0.143 0.000 1.609 246 D HN 0.043 nan 8.370 nan 0.000 0.523 247 V N 1.942 121.972 119.914 0.192 0.000 2.871 247 V HA -0.028 4.092 4.120 -0.000 0.000 0.256 247 V C 1.083 177.281 176.094 0.173 0.000 1.082 247 V CA 0.577 62.996 62.300 0.198 0.000 1.105 247 V CB 0.024 31.922 31.823 0.125 0.000 0.713 247 V HN 0.426 nan 8.190 nan 0.000 0.473 248 V N 1.320 121.291 119.914 0.095 0.000 2.572 248 V HA 0.024 4.144 4.120 -0.000 0.000 0.291 248 V C 0.719 176.868 176.094 0.092 0.000 1.039 248 V CA 0.304 62.605 62.300 0.001 0.000 1.055 248 V CB 0.318 32.131 31.823 -0.017 0.000 0.969 248 V HN 0.667 nan 8.190 nan 0.000 0.482 249 Y N 2.160 122.532 120.300 0.121 0.000 2.527 249 Y HA 0.565 5.115 4.550 -0.000 0.000 0.247 249 Y C 0.335 176.307 175.900 0.120 0.000 1.138 249 Y CA -0.750 57.440 58.100 0.151 0.000 1.228 249 Y CB 0.240 38.855 38.460 0.258 0.000 1.252 249 Y HN 0.368 nan 8.280 nan 0.000 0.531 250 M N 4.976 124.499 119.600 -0.129 0.000 2.027 250 M HA 0.396 4.876 4.480 -0.000 0.000 0.329 250 M C -2.853 173.424 176.300 -0.039 0.000 0.971 250 M CA -1.616 53.656 55.300 -0.046 0.000 0.933 250 M CB 1.675 34.201 32.600 -0.123 0.000 1.392 250 M HN -0.081 nan 8.290 nan 0.000 0.394 251 P HA 0.292 nan 4.420 nan 0.000 0.278 251 P C 0.567 177.922 177.300 0.091 0.000 1.266 251 P CA -0.376 62.753 63.100 0.048 0.000 0.807 251 P CB 1.519 33.238 31.700 0.032 0.000 1.094 252 I N -0.677 119.966 120.570 0.122 0.000 2.252 252 I HA -0.131 4.039 4.170 -0.000 0.000 0.245 252 I C 1.481 177.658 176.117 0.100 0.000 1.102 252 I CA 1.446 62.834 61.300 0.147 0.000 1.385 252 I CB -0.238 37.846 38.000 0.140 0.000 1.064 252 I HN 0.447 nan 8.210 nan 0.000 0.414 253 E N 2.116 122.358 120.200 0.070 0.000 1.998 253 E HA 0.096 4.446 4.350 -0.000 0.000 0.257 253 E C 0.076 176.698 176.600 0.036 0.000 1.038 253 E CA -0.363 56.067 56.400 0.051 0.000 0.869 253 E CB 0.326 30.050 29.700 0.040 0.000 1.135 253 E HN 0.239 nan 8.360 nan 0.000 0.430 254 T N -0.005 114.572 114.554 0.037 0.000 2.813 254 T HA 0.009 4.359 4.350 -0.000 0.000 0.297 254 T C 1.159 175.858 174.700 -0.002 0.000 1.036 254 T CA -0.427 61.682 62.100 0.016 0.000 1.044 254 T CB 1.463 70.341 68.868 0.017 0.000 0.993 254 T HN 0.555 nan 8.240 nan 0.000 0.535 255 E N -0.218 119.969 120.200 -0.022 0.000 2.097 255 E HA -0.183 4.167 4.350 -0.000 0.000 0.196 255 E C 1.866 178.430 176.600 -0.060 0.000 1.000 255 E CA 1.059 57.435 56.400 -0.040 0.000 0.804 255 E CB -0.169 29.497 29.700 -0.055 0.000 0.740 255 E HN 0.630 nan 8.360 nan 0.000 0.454 256 L N 0.855 122.031 121.223 -0.079 0.000 1.989 256 L HA -0.189 4.151 4.340 -0.000 0.000 0.211 256 L C 2.146 179.000 176.870 -0.026 0.000 1.071 256 L CA 1.716 56.495 54.840 -0.101 0.000 0.749 256 L CB -0.500 41.496 42.059 -0.105 0.000 0.890 256 L HN 0.230 nan 8.230 nan 0.000 0.431 257 L N -0.920 120.311 121.223 0.013 0.000 2.141 257 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 257 L C 2.601 179.490 176.870 0.033 0.000 1.094 257 L CA 1.128 55.995 54.840 0.044 0.000 0.763 257 L CB -0.559 41.537 42.059 0.062 0.000 0.908 257 L HN 0.286 nan 8.230 nan 0.000 0.437 258 K N 0.228 120.637 120.400 0.015 0.000 2.026 258 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 258 K C 2.250 178.854 176.600 0.007 0.000 1.048 258 K CA 1.487 57.780 56.287 0.011 0.000 0.929 258 K CB -0.241 32.260 32.500 0.001 0.000 0.713 258 K HN 0.275 nan 8.250 nan 0.000 0.439 259 A N 1.449 124.264 122.820 -0.009 0.000 1.902 259 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 259 A C 2.358 179.949 177.584 0.011 0.000 1.181 259 A CA 1.830 53.860 52.037 -0.012 0.000 0.623 259 A CB -0.633 18.340 19.000 -0.046 0.000 0.818 259 A HN 0.347 nan 8.150 nan 0.000 0.443 260 A N -0.137 122.699 122.820 0.025 0.000 1.877 260 A HA -0.163 4.156 4.320 -0.000 0.000 0.216 260 A C 2.231 179.852 177.584 0.061 0.000 1.186 260 A CA 1.603 53.673 52.037 0.056 0.000 0.620 260 A CB -0.478 18.573 19.000 0.085 0.000 0.822 260 A HN 0.532 nan 8.150 nan 0.000 0.443 261 R N -0.501 120.031 120.500 0.053 0.000 2.105 261 R HA -0.090 4.250 4.340 -0.000 0.000 0.239 261 R C 2.407 178.731 176.300 0.039 0.000 1.135 261 R CA 1.194 57.324 56.100 0.049 0.000 0.967 261 R CB -0.469 29.855 30.300 0.041 0.000 0.861 261 R HN 0.524 nan 8.270 nan 0.000 0.442 262 A N 0.910 123.749 122.820 0.031 0.000 1.972 262 A HA -0.117 4.202 4.320 -0.000 0.000 0.219 262 A C 2.026 179.629 177.584 0.030 0.000 1.169 262 A CA 1.162 53.214 52.037 0.025 0.000 0.635 262 A CB -0.408 18.602 19.000 0.016 0.000 0.810 262 A HN 0.212 nan 8.150 nan 0.000 0.446 263 L N -1.598 119.648 121.223 0.038 0.000 2.478 263 L HA 0.133 4.473 4.340 -0.000 0.000 0.223 263 L C 1.717 178.619 176.870 0.053 0.000 1.140 263 L CA 0.616 55.484 54.840 0.046 0.000 0.842 263 L CB -0.248 41.845 42.059 0.057 0.000 0.953 263 L HN 0.608 nan 8.230 nan 0.000 0.452 264 G N -0.898 107.935 108.800 0.054 0.000 2.141 264 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.231 264 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.231 264 G C 0.253 175.199 174.900 0.076 0.000 0.984 264 G CA -0.159 44.975 45.100 0.056 0.000 0.660 264 G HN 0.285 nan 8.290 nan 0.000 0.525 265 C N 1.785 121.142 119.300 0.094 0.000 2.662 265 C HA 0.469 4.929 4.460 -0.000 0.000 0.420 265 C C 0.951 176.020 174.990 0.132 0.000 1.314 265 C CA -0.822 58.275 59.018 0.132 0.000 1.963 265 C CB 0.593 28.424 27.740 0.152 0.000 2.686 265 C HN 0.481 nan 8.230 nan 0.000 0.609 266 E N 1.878 122.173 120.200 0.159 0.000 2.392 266 E HA 0.281 4.631 4.350 -0.000 0.000 0.264 266 E C 0.394 177.107 176.600 0.189 0.000 1.024 266 E CA 0.432 56.916 56.400 0.139 0.000 0.903 266 E CB 0.649 30.418 29.700 0.116 0.000 0.963 266 E HN 0.864 nan 8.360 nan 0.000 0.432 267 T N -0.720 113.912 114.554 0.130 0.000 2.906 267 T HA 0.601 4.950 4.350 -0.000 0.000 0.295 267 T C -0.693 174.064 174.700 0.095 0.000 1.061 267 T CA -1.027 61.164 62.100 0.152 0.000 1.000 267 T CB 1.268 70.208 68.868 0.119 0.000 1.103 267 T HN 0.177 nan 8.240 nan 0.000 0.486 268 L N 2.867 124.164 121.223 0.125 0.000 2.342 268 L HA 0.576 4.916 4.340 -0.000 0.000 0.276 268 L C -0.690 176.232 176.870 0.086 0.000 0.997 268 L CA -0.413 54.455 54.840 0.046 0.000 0.838 268 L CB 0.892 42.944 42.059 -0.011 0.000 1.224 268 L HN 0.955 nan 8.230 nan 0.000 0.416 269 D N 2.531 122.964 120.400 0.055 0.000 2.383 269 D HA 0.382 5.022 4.640 -0.000 0.000 0.248 269 D C 1.107 177.466 176.300 0.099 0.000 1.170 269 D CA -0.044 54.008 54.000 0.088 0.000 0.977 269 D CB 1.070 41.916 40.800 0.076 0.000 1.120 269 D HN 0.531 nan 8.370 nan 0.000 0.481 270 G N -1.419 107.481 108.800 0.166 0.000 2.744 270 G HA2 -0.129 3.830 3.960 -0.000 0.000 0.211 270 G HA3 -0.129 3.830 3.960 -0.000 0.000 0.211 270 G C 1.338 176.327 174.900 0.149 0.000 1.143 270 G CA 0.890 46.130 45.100 0.233 0.000 0.788 270 G HN 0.694 nan 8.290 nan 0.000 0.534 271 T N -1.109 113.457 114.554 0.019 0.000 2.915 271 T HA -0.025 4.325 4.350 -0.000 0.000 0.269 271 T C 2.268 176.698 174.700 -0.450 0.000 1.071 271 T CA 0.659 62.560 62.100 -0.333 0.000 1.132 271 T CB -0.188 68.531 68.868 -0.249 0.000 0.878 271 T HN 0.311 nan 8.240 nan 0.000 0.479 272 R N 0.220 120.593 120.500 -0.212 0.000 2.066 272 R HA 0.104 4.444 4.340 -0.000 0.000 0.232 272 R C 2.681 178.921 176.300 -0.100 0.000 1.131 272 R CA 1.672 57.679 56.100 -0.155 0.000 0.955 272 R CB -0.538 29.712 30.300 -0.084 0.000 0.851 272 R HN 0.425 nan 8.270 nan 0.000 0.432 273 M N 0.627 120.195 119.600 -0.053 0.000 2.117 273 M HA -0.138 4.342 4.480 -0.000 0.000 0.262 273 M C 2.234 178.516 176.300 -0.030 0.000 1.065 273 M CA 1.988 57.313 55.300 0.042 0.000 1.114 273 M CB -0.127 32.609 32.600 0.226 0.000 1.361 273 M HN 0.222 nan 8.290 nan 0.000 0.408 274 A N 0.406 123.131 122.820 -0.158 0.000 1.933 274 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 274 A C 1.923 179.292 177.584 -0.358 0.000 1.175 274 A CA 1.563 53.456 52.037 -0.240 0.000 0.628 274 A CB -0.857 17.850 19.000 -0.488 0.000 0.814 274 A HN 0.623 nan 8.150 nan 0.000 0.444 275 I N -1.613 118.598 120.570 -0.598 0.000 2.277 275 I HA -0.159 4.011 4.170 -0.000 0.000 0.243 275 I C 2.376 178.264 176.117 -0.382 0.000 1.094 275 I CA 1.007 61.965 61.300 -0.570 0.000 1.393 275 I CB -0.471 37.082 38.000 -0.744 0.000 1.078 275 I HN 0.351 nan 8.210 nan 0.000 0.417 276 H N 0.950 119.904 119.070 -0.194 0.000 2.423 276 H HA -0.160 4.396 4.556 -0.000 0.000 0.297 276 H C 2.252 177.540 175.328 -0.067 0.000 1.075 276 H CA 1.712 57.684 56.048 -0.126 0.000 1.342 276 H CB -0.150 29.535 29.762 -0.128 0.000 1.395 276 H HN 0.493 nan 8.280 nan 0.000 0.530 277 Q N 0.850 120.685 119.800 0.059 0.000 2.124 277 Q HA -0.042 4.298 4.340 -0.000 0.000 0.202 277 Q C 2.271 178.321 176.000 0.084 0.000 0.977 277 Q CA 1.658 57.507 55.803 0.078 0.000 0.850 277 Q CB -0.486 28.313 28.738 0.102 0.000 0.901 277 Q HN 0.272 nan 8.270 nan 0.000 0.429 278 A N 0.699 123.555 122.820 0.059 0.000 1.898 278 A HA 0.010 4.329 4.320 -0.000 0.000 0.214 278 A C 2.342 179.918 177.584 -0.013 0.000 1.183 278 A CA 1.113 53.205 52.037 0.092 0.000 0.622 278 A CB -0.754 18.239 19.000 -0.012 0.000 0.824 278 A HN 0.225 nan 8.150 nan 0.000 0.444 279 V N 0.957 120.833 119.914 -0.064 0.000 2.252 279 V HA -0.300 3.819 4.120 -0.000 0.000 0.249 279 V C 2.204 178.331 176.094 0.055 0.000 1.056 279 V CA 2.525 64.808 62.300 -0.028 0.000 1.022 279 V CB -0.827 30.993 31.823 -0.006 0.000 0.641 279 V HN 0.502 nan 8.190 nan 0.000 0.445 280 D N 0.024 120.448 120.400 0.039 0.000 2.144 280 D HA -0.071 4.568 4.640 -0.000 0.000 0.200 280 D C 2.184 178.436 176.300 -0.081 0.000 0.978 280 D CA 1.539 55.536 54.000 -0.004 0.000 0.833 280 D CB -0.380 40.416 40.800 -0.007 0.000 0.961 280 D HN 0.443 nan 8.370 nan 0.000 0.470 281 A N 0.296 123.065 122.820 -0.085 0.000 1.898 281 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 281 A C 2.103 179.435 177.584 -0.419 0.000 1.181 281 A CA 0.870 52.682 52.037 -0.375 0.000 0.620 281 A CB -1.014 17.839 19.000 -0.246 0.000 0.819 281 A HN 0.243 nan 8.150 nan 0.000 0.442 282 F N 0.545 120.488 119.950 -0.011 0.000 2.126 282 F HA -0.195 4.331 4.527 -0.000 0.000 0.299 282 F C 2.395 178.230 175.800 0.059 0.000 1.096 282 F CA 2.144 60.248 58.000 0.173 0.000 1.255 282 F CB -0.185 38.843 39.000 0.046 0.000 0.997 282 F HN 0.203 nan 8.300 nan 0.000 0.479 283 R N 0.335 120.900 120.500 0.108 0.000 2.081 283 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 283 R C 2.289 178.525 176.300 -0.106 0.000 1.131 283 R CA 1.932 58.039 56.100 0.011 0.000 0.960 283 R CB -0.540 29.776 30.300 0.028 0.000 0.856 283 R HN 0.410 nan 8.270 nan 0.000 0.436 284 L N -0.147 120.955 121.223 -0.202 0.000 2.046 284 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 284 L C 2.236 179.042 176.870 -0.106 0.000 1.077 284 L CA 1.081 55.769 54.840 -0.253 0.000 0.747 284 L CB -0.390 41.388 42.059 -0.469 0.000 0.896 284 L HN 0.163 nan 8.230 nan 0.000 0.432 285 F N -0.172 119.723 119.950 -0.091 0.000 2.186 285 F HA -0.166 4.361 4.527 -0.001 0.000 0.299 285 F C 2.717 178.418 175.800 -0.165 0.000 1.090 285 F CA 1.607 59.545 58.000 -0.104 0.000 1.307 285 F CB -1.175 37.766 39.000 -0.099 0.000 1.019 285 F HN 0.215 nan 8.300 nan 0.000 0.489 286 T N -5.033 109.470 114.554 -0.084 0.000 2.955 286 T HA 0.418 4.768 4.350 -0.000 0.000 0.251 286 T C 1.794 176.432 174.700 -0.103 0.000 1.002 286 T CA 0.608 62.600 62.100 -0.180 0.000 0.970 286 T CB 0.302 68.872 68.868 -0.498 0.000 1.091 286 T HN 0.379 nan 8.240 nan 0.000 0.495 287 G N 1.697 110.451 108.800 -0.077 0.000 2.184 287 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.264 287 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.264 287 G C -0.049 174.848 174.900 -0.005 0.000 0.975 287 G CA 0.496 45.578 45.100 -0.030 0.000 0.642 287 G HN 0.671 nan 8.290 nan 0.000 0.536 288 L N 0.002 121.222 121.223 -0.004 0.000 2.379 288 L HA 0.627 4.967 4.340 -0.000 0.000 0.269 288 L C 0.575 177.538 176.870 0.155 0.000 1.084 288 L CA -0.960 53.936 54.840 0.095 0.000 0.802 288 L CB 1.205 43.376 42.059 0.186 0.000 1.175 288 L HN 0.107 nan 8.230 nan 0.000 0.448 289 E N 4.392 124.671 120.200 0.132 0.000 2.105 289 E HA 0.234 4.584 4.350 -0.000 0.000 0.285 289 E C -2.344 174.332 176.600 0.127 0.000 1.055 289 E CA -1.949 54.518 56.400 0.112 0.000 0.843 289 E CB 0.645 30.380 29.700 0.059 0.000 1.067 289 E HN 0.128 nan 8.360 nan 0.000 0.398 290 P HA 0.091 nan 4.420 nan 0.000 0.275 290 P C -0.625 176.642 177.300 -0.055 0.000 1.228 290 P CA -0.269 62.828 63.100 -0.004 0.000 0.786 290 P CB 0.711 32.385 31.700 -0.044 0.000 0.927 291 D N 2.199 122.531 120.400 -0.114 0.000 2.365 291 D HA 0.050 4.690 4.640 -0.000 0.000 0.237 291 D C 1.259 177.484 176.300 -0.124 0.000 1.190 291 D CA -0.357 53.587 54.000 -0.092 0.000 0.867 291 D CB 0.965 41.713 40.800 -0.086 0.000 1.050 291 D HN -0.085 nan 8.370 nan 0.000 0.491 292 V N 3.812 123.669 119.914 -0.094 0.000 2.287 292 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 292 V C 2.612 178.621 176.094 -0.142 0.000 1.053 292 V CA 2.292 64.517 62.300 -0.126 0.000 1.027 292 V CB -0.805 30.985 31.823 -0.054 0.000 0.646 292 V HN 0.715 nan 8.190 nan 0.000 0.447 293 S N 0.382 116.024 115.700 -0.098 0.000 2.383 293 S HA -0.258 4.211 4.470 -0.000 0.000 0.229 293 S C 2.075 176.619 174.600 -0.092 0.000 1.030 293 S CA 1.528 59.676 58.200 -0.087 0.000 1.002 293 S CB -0.523 62.641 63.200 -0.059 0.000 0.829 293 S HN 0.575 nan 8.310 nan 0.000 0.467 294 R N 0.450 120.889 120.500 -0.101 0.000 2.075 294 R HA 0.121 4.461 4.340 -0.000 0.000 0.232 294 R C 2.589 178.815 176.300 -0.123 0.000 1.126 294 R CA 1.736 57.774 56.100 -0.103 0.000 0.963 294 R CB -0.437 29.795 30.300 -0.113 0.000 0.858 294 R HN 0.504 nan 8.270 nan 0.000 0.435 295 M N -0.405 119.094 119.600 -0.169 0.000 2.175 295 M HA -0.129 4.351 4.480 -0.000 0.000 0.264 295 M C 2.405 178.627 176.300 -0.131 0.000 1.063 295 M CA 1.405 56.592 55.300 -0.187 0.000 1.119 295 M CB -0.281 32.159 32.600 -0.267 0.000 1.377 295 M HN 0.070 nan 8.290 nan 0.000 0.415 296 R N 0.977 121.384 120.500 -0.154 0.000 2.073 296 R HA -0.162 4.178 4.340 -0.000 0.000 0.234 296 R C 1.823 178.113 176.300 -0.017 0.000 1.134 296 R CA 1.764 57.791 56.100 -0.121 0.000 0.952 296 R CB -0.096 30.110 30.300 -0.157 0.000 0.850 296 R HN 0.394 nan 8.270 nan 0.000 0.433 297 E N -0.672 119.506 120.200 -0.038 0.000 2.058 297 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 297 E C 1.907 178.504 176.600 -0.005 0.000 0.997 297 E CA 2.006 58.395 56.400 -0.018 0.000 0.801 297 E CB -0.056 29.623 29.700 -0.035 0.000 0.746 297 E HN 0.410 nan 8.360 nan 0.000 0.450 298 T N 0.881 115.424 114.554 -0.019 0.000 2.708 298 T HA -0.188 4.161 4.350 -0.000 0.000 0.266 298 T C 1.516 176.217 174.700 0.001 0.000 1.037 298 T CA 1.208 63.295 62.100 -0.022 0.000 1.146 298 T CB -0.471 68.369 68.868 -0.047 0.000 0.865 298 T HN 0.179 nan 8.240 nan 0.000 0.435 299 F N 1.567 121.445 119.950 -0.121 0.000 2.091 299 F HA -0.079 4.447 4.527 -0.001 0.000 0.299 299 F C 1.872 177.617 175.800 -0.091 0.000 1.103 299 F CA 1.312 59.235 58.000 -0.128 0.000 1.228 299 F CB -0.329 38.564 39.000 -0.179 0.000 0.984 299 F HN 0.055 nan 8.300 nan 0.000 0.477 300 L N -0.194 121.105 121.223 0.127 0.000 2.395 300 L HA -0.107 4.233 4.340 -0.000 0.000 0.218 300 L C 2.412 179.265 176.870 -0.028 0.000 1.130 300 L CA 1.016 55.891 54.840 0.059 0.000 0.826 300 L CB -0.715 41.397 42.059 0.088 0.000 0.941 300 L HN 0.292 nan 8.230 nan 0.000 0.451 301 S N -0.765 114.909 115.700 -0.043 0.000 2.562 301 S HA 0.114 4.584 4.470 -0.000 0.000 0.221 301 S C 0.804 175.364 174.600 -0.067 0.000 0.975 301 S CA -0.118 58.055 58.200 -0.045 0.000 0.918 301 S CB -0.211 62.968 63.200 -0.036 0.000 0.772 301 S HN 0.222 nan 8.310 nan 0.000 0.531 302 L N 0.000 121.153 121.223 -0.116 0.000 2.949 302 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 302 L CA 0.000 54.768 54.840 -0.120 0.000 0.813 302 L CB 0.000 41.955 42.059 -0.174 0.000 0.961 302 L HN 0.000 nan 8.230 nan 0.000 0.502