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 3o4r_1_C DATA FIRST_RESID 26 DATA SEQUENCE RRDPLANKVA LVTASTDGIG FAIARRLAQD GAHVVVSSRK QQNVDQAVAT DATA SEQUENCE LQGEGLSVTG TVCHVGKAED RERLVATAVK LHGGIDILVS NAAVNPFFGS DATA SEQUENCE IMDVTEEVWD KTLDINVKAP ALMTKAVVPE MEKRGGGSVV IVSSIAAFSP DATA SEQUENCE SPGFSPYNVS KTALLGLTKT LAIELAPRNI RVNCLAPGLI KTSFSRMLWM DATA SEQUENCE DKEKEESMKE TLRIRRLGEP EDCAGIVSFL CSEDASYITG ETVVVGGGTP DATA SEQUENCE SRL 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 26 R HA 0.000 nan 4.340 nan 0.000 0.208 26 R C 0.000 176.296 176.300 -0.006 0.000 0.893 26 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 26 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 27 R N 1.040 121.536 120.500 -0.006 0.000 2.707 27 R HA 0.315 4.653 4.340 -0.003 0.000 0.270 27 R C -0.710 175.582 176.300 -0.014 0.000 1.083 27 R CA -0.700 55.394 56.100 -0.011 0.000 1.182 27 R CB 0.647 30.940 30.300 -0.010 0.000 1.084 27 R HN 0.629 nan 8.270 nan 0.000 0.528 28 D N 3.031 123.417 120.400 -0.023 0.000 2.358 28 D HA 0.034 4.672 4.640 -0.003 0.000 0.258 28 D C -1.320 174.960 176.300 -0.033 0.000 1.223 28 D CA -1.493 52.487 54.000 -0.033 0.000 0.886 28 D CB 0.989 41.759 40.800 -0.050 0.000 1.120 28 D HN 0.272 nan 8.370 nan 0.000 0.482 29 P HA -0.053 nan 4.420 nan 0.000 0.226 29 P C 0.696 177.970 177.300 -0.043 0.000 1.153 29 P CA 0.670 63.757 63.100 -0.023 0.000 0.777 29 P CB 0.491 32.190 31.700 -0.001 0.000 0.794 30 L N -1.281 119.907 121.223 -0.058 0.000 3.110 30 L HA 0.401 4.740 4.340 -0.003 0.000 0.266 30 L C 0.645 177.455 176.870 -0.100 0.000 1.257 30 L CA -0.858 53.936 54.840 -0.077 0.000 1.038 30 L CB -0.056 41.952 42.059 -0.085 0.000 1.395 30 L HN -0.196 nan 8.230 nan 0.000 0.566 31 A N 0.706 123.475 122.820 -0.083 0.000 2.567 31 A HA 0.049 4.368 4.320 -0.003 0.000 0.240 31 A C 1.058 178.593 177.584 -0.082 0.000 1.053 31 A CA 0.335 52.318 52.037 -0.090 0.000 0.755 31 A CB -0.127 18.841 19.000 -0.054 0.000 0.978 31 A HN 0.711 nan 8.150 nan 0.000 0.507 32 N N -0.592 118.043 118.700 -0.107 0.000 2.778 32 N HA -0.129 4.610 4.740 -0.003 0.000 0.249 32 N C -0.445 175.069 175.510 0.007 0.000 1.069 32 N CA 1.592 54.637 53.050 -0.009 0.000 0.831 32 N CB -0.895 37.609 38.487 0.028 0.000 1.142 32 N HN 0.732 nan 8.380 nan 0.000 0.573 33 K N 0.816 121.173 120.400 -0.071 0.000 2.098 33 K HA 0.592 4.911 4.320 -0.003 0.000 0.258 33 K C 0.237 176.812 176.600 -0.041 0.000 0.973 33 K CA -0.575 55.685 56.287 -0.044 0.000 0.898 33 K CB 2.048 34.510 32.500 -0.065 0.000 1.057 33 K HN -0.134 nan 8.250 nan 0.000 0.447 34 V N 1.270 121.174 119.914 -0.016 0.000 2.448 34 V HA 0.553 4.671 4.120 -0.003 0.000 0.295 34 V C -0.591 175.491 176.094 -0.019 0.000 1.025 34 V CA -0.915 61.368 62.300 -0.028 0.000 0.859 34 V CB 1.553 33.375 31.823 -0.001 0.000 0.988 34 V HN 0.856 nan 8.190 nan 0.000 0.431 35 A N 6.072 128.878 122.820 -0.024 0.000 2.343 35 A HA 0.868 5.186 4.320 -0.003 0.000 0.308 35 A C -1.002 176.587 177.584 0.009 0.000 1.092 35 A CA -0.547 51.482 52.037 -0.014 0.000 0.751 35 A CB 1.023 20.003 19.000 -0.034 0.000 1.203 35 A HN 0.783 nan 8.150 nan 0.000 0.452 36 L N 2.673 123.905 121.223 0.014 0.000 2.275 36 L HA 0.559 4.898 4.340 -0.003 0.000 0.288 36 L C -0.771 176.106 176.870 0.012 0.000 1.046 36 L CA -0.860 53.994 54.840 0.023 0.000 0.805 36 L CB 1.556 43.631 42.059 0.027 0.000 1.193 36 L HN 0.409 nan 8.230 nan 0.000 0.426 37 V N 1.435 121.358 119.914 0.015 0.000 2.378 37 V HA 0.267 4.385 4.120 -0.003 0.000 0.288 37 V C 0.483 176.589 176.094 0.020 0.000 1.016 37 V CA -0.712 61.594 62.300 0.010 0.000 0.840 37 V CB 1.621 33.446 31.823 0.002 0.000 0.994 37 V HN 0.882 nan 8.190 nan 0.000 0.431 38 T N 1.838 116.401 114.554 0.015 0.000 2.898 38 T HA 0.517 4.866 4.350 -0.003 0.000 0.301 38 T C 0.820 175.528 174.700 0.014 0.000 1.049 38 T CA 0.281 62.392 62.100 0.017 0.000 1.095 38 T CB 1.264 70.140 68.868 0.013 0.000 0.976 38 T HN 2.255 nan 8.240 nan 0.000 0.539 39 A N 1.642 124.471 122.820 0.014 0.000 2.687 39 A HA -0.096 4.223 4.320 -0.003 0.000 0.299 39 A C 1.039 178.643 177.584 0.034 0.000 1.497 39 A CA 0.662 52.704 52.037 0.009 0.000 0.751 39 A CB -2.460 16.531 19.000 -0.015 0.000 1.048 39 A HN 1.940 nan 8.150 nan 0.000 0.464 40 S N -1.439 114.300 115.700 0.064 0.000 2.562 40 S HA 0.366 4.835 4.470 -0.003 0.000 0.246 40 S C 0.892 175.622 174.600 0.218 0.000 1.056 40 S CA 0.609 58.879 58.200 0.117 0.000 1.042 40 S CB -0.178 63.072 63.200 0.084 0.000 0.822 40 S HN 1.540 nan 8.310 nan 0.000 0.465 41 T N -2.769 111.871 114.554 0.142 0.000 3.054 41 T HA 0.316 4.664 4.350 -0.003 0.000 0.255 41 T C -0.202 174.459 174.700 -0.065 0.000 1.035 41 T CA -0.074 62.080 62.100 0.090 0.000 0.941 41 T CB 0.107 68.993 68.868 0.031 0.000 1.026 41 T HN 0.294 nan 8.240 nan 0.000 0.533 42 D N -1.125 119.285 120.400 0.017 0.000 2.623 42 D HA 0.529 5.168 4.640 -0.003 0.000 0.241 42 D C 0.794 177.146 176.300 0.086 0.000 1.241 42 D CA 0.814 54.789 54.000 -0.042 0.000 0.788 42 D CB 1.512 42.292 40.800 -0.034 0.000 1.413 42 D HN 0.292 nan 8.370 nan 0.000 0.429 43 G N 1.297 110.148 108.800 0.085 0.000 2.611 43 G HA2 -0.350 3.608 3.960 -0.003 0.000 0.301 43 G HA3 -0.350 3.608 3.960 -0.003 0.000 0.301 43 G C 1.504 176.471 174.900 0.113 0.000 1.233 43 G CA 0.586 45.744 45.100 0.097 0.000 0.993 43 G HN 0.598 nan 8.290 nan 0.000 0.553 44 I N 1.609 122.209 120.570 0.049 0.000 2.163 44 I HA -0.093 4.076 4.170 -0.003 0.000 0.243 44 I C 3.149 179.289 176.117 0.038 0.000 1.085 44 I CA 2.025 63.340 61.300 0.024 0.000 1.347 44 I CB -0.838 37.149 38.000 -0.021 0.000 1.044 44 I HN 0.636 nan 8.210 nan 0.000 0.408 45 G N 0.461 109.287 108.800 0.044 0.000 2.418 45 G HA2 -0.310 3.649 3.960 -0.003 0.000 0.217 45 G HA3 -0.310 3.649 3.960 -0.003 0.000 0.217 45 G C 1.615 176.569 174.900 0.091 0.000 1.158 45 G CA 0.526 45.654 45.100 0.048 0.000 0.771 45 G HN 0.306 nan 8.290 nan 0.000 0.545 46 F N 2.430 122.373 119.950 -0.011 0.000 2.102 46 F HA 0.046 4.571 4.527 -0.003 0.000 0.298 46 F C 2.793 178.590 175.800 -0.005 0.000 1.105 46 F CA 1.305 59.303 58.000 -0.003 0.000 1.239 46 F CB -0.363 38.639 39.000 0.002 0.000 0.991 46 F HN 0.226 nan 8.300 nan 0.000 0.474 47 A N 0.479 123.309 122.820 0.017 0.000 1.902 47 A HA -0.144 4.175 4.320 -0.003 0.000 0.217 47 A C 2.312 179.828 177.584 -0.113 0.000 1.181 47 A CA 1.874 53.865 52.037 -0.076 0.000 0.623 47 A CB -1.200 17.808 19.000 0.014 0.000 0.818 47 A HN 0.488 nan 8.150 nan 0.000 0.443 48 I N -0.221 120.309 120.570 -0.067 0.000 2.163 48 I HA -0.312 3.856 4.170 -0.003 0.000 0.243 48 I C 3.009 179.066 176.117 -0.100 0.000 1.085 48 I CA 1.122 62.384 61.300 -0.064 0.000 1.347 48 I CB -0.352 37.627 38.000 -0.035 0.000 1.044 48 I HN 0.365 nan 8.210 nan 0.000 0.408 49 A N 0.770 123.513 122.820 -0.128 0.000 1.892 49 A HA -0.294 4.024 4.320 -0.003 0.000 0.218 49 A C 2.443 179.899 177.584 -0.212 0.000 1.188 49 A CA 2.183 54.129 52.037 -0.153 0.000 0.631 49 A CB -0.765 18.144 19.000 -0.153 0.000 0.822 49 A HN 0.417 nan 8.150 nan 0.000 0.447 50 R N -0.894 119.404 120.500 -0.336 0.000 2.081 50 R HA -0.186 4.153 4.340 -0.003 0.000 0.235 50 R C 2.347 178.542 176.300 -0.175 0.000 1.131 50 R CA 1.897 57.810 56.100 -0.311 0.000 0.960 50 R CB -0.226 29.831 30.300 -0.405 0.000 0.856 50 R HN 0.392 nan 8.270 nan 0.000 0.436 51 R N 0.720 121.136 120.500 -0.139 0.000 2.090 51 R HA 0.025 4.363 4.340 -0.003 0.000 0.228 51 R C 2.234 178.487 176.300 -0.078 0.000 1.110 51 R CA 1.276 57.322 56.100 -0.089 0.000 0.973 51 R CB -0.549 29.714 30.300 -0.063 0.000 0.869 51 R HN 0.301 nan 8.270 nan 0.000 0.440 52 L N -0.189 120.984 121.223 -0.083 0.000 2.012 52 L HA -0.157 4.181 4.340 -0.003 0.000 0.210 52 L C 2.436 179.249 176.870 -0.095 0.000 1.073 52 L CA 1.601 56.394 54.840 -0.079 0.000 0.748 52 L CB -0.697 41.318 42.059 -0.074 0.000 0.891 52 L HN 0.345 nan 8.230 nan 0.000 0.431 53 A N -0.691 122.067 122.820 -0.103 0.000 1.930 53 A HA -0.217 4.101 4.320 -0.003 0.000 0.217 53 A C 2.179 179.706 177.584 -0.096 0.000 1.175 53 A CA 1.259 53.232 52.037 -0.107 0.000 0.627 53 A CB -0.397 18.547 19.000 -0.094 0.000 0.815 53 A HN 0.460 nan 8.150 nan 0.000 0.443 54 Q N -0.382 119.367 119.800 -0.085 0.000 2.170 54 Q HA -0.153 4.186 4.340 -0.003 0.000 0.203 54 Q C 0.486 176.448 176.000 -0.062 0.000 0.976 54 Q CA 1.322 57.085 55.803 -0.067 0.000 0.858 54 Q CB -0.080 28.622 28.738 -0.060 0.000 0.907 54 Q HN 0.530 nan 8.270 nan 0.000 0.433 55 D N -1.501 118.859 120.400 -0.067 0.000 2.319 55 D HA 0.106 4.745 4.640 -0.003 0.000 0.230 55 D C 0.829 177.079 176.300 -0.084 0.000 1.094 55 D CA 0.769 54.732 54.000 -0.061 0.000 0.856 55 D CB 0.683 41.455 40.800 -0.046 0.000 0.915 55 D HN 0.398 nan 8.370 nan 0.000 0.517 56 G N -0.076 108.655 108.800 -0.114 0.000 2.201 56 G HA2 -0.160 3.799 3.960 -0.003 0.000 0.212 56 G HA3 -0.160 3.799 3.960 -0.003 0.000 0.212 56 G C 0.572 175.308 174.900 -0.274 0.000 0.994 56 G CA -0.041 44.962 45.100 -0.162 0.000 0.644 56 G HN 0.570 nan 8.290 nan 0.000 0.508 57 A N 1.085 123.763 122.820 -0.236 0.000 2.371 57 A HA 0.616 4.934 4.320 -0.003 0.000 0.257 57 A C 0.256 177.622 177.584 -0.363 0.000 1.089 57 A CA -0.270 51.599 52.037 -0.279 0.000 0.794 57 A CB 0.122 19.029 19.000 -0.154 0.000 1.029 57 A HN 0.443 nan 8.150 nan 0.000 0.488 58 H N 1.184 120.141 119.070 -0.189 0.000 2.668 58 H HA 0.382 4.936 4.556 -0.002 0.000 0.303 58 H C -0.653 174.543 175.328 -0.221 0.000 1.074 58 H CA -0.104 55.768 56.048 -0.293 0.000 1.406 58 H CB 0.667 29.994 29.762 -0.725 0.000 1.442 58 H HN 0.300 nan 8.280 nan 0.000 0.482 59 V N 4.446 124.359 119.914 -0.001 0.000 2.495 59 V HA 0.172 4.291 4.120 -0.003 0.000 0.298 59 V C 0.245 176.386 176.094 0.078 0.000 1.031 59 V CA -0.900 61.408 62.300 0.015 0.000 0.871 59 V CB 2.115 33.928 31.823 -0.017 0.000 0.988 59 V HN 0.435 nan 8.190 nan 0.000 0.432 60 V N 5.694 125.658 119.914 0.084 0.000 2.333 60 V HA 0.373 4.492 4.120 -0.003 0.000 0.274 60 V C 0.214 176.346 176.094 0.064 0.000 1.028 60 V CA -0.491 61.865 62.300 0.093 0.000 0.851 60 V CB 1.494 33.379 31.823 0.104 0.000 1.000 60 V HN 0.766 nan 8.190 nan 0.000 0.456 61 V N 3.127 123.081 119.914 0.067 0.000 2.904 61 V HA 1.000 5.119 4.120 -0.003 0.000 0.305 61 V C 0.113 176.247 176.094 0.067 0.000 1.067 61 V CA -0.113 62.229 62.300 0.070 0.000 1.044 61 V CB 1.634 33.516 31.823 0.099 0.000 1.050 61 V HN 1.065 nan 8.190 nan 0.000 0.475 62 S N 1.438 117.177 115.700 0.064 0.000 2.558 62 S HA 0.831 5.299 4.470 -0.003 0.000 0.277 62 S C -0.682 173.943 174.600 0.043 0.000 1.143 62 S CA 0.025 58.256 58.200 0.052 0.000 0.865 62 S CB 1.298 64.526 63.200 0.047 0.000 1.102 62 S HN 2.579 nan 8.310 nan 0.000 0.454 63 S N 1.631 117.351 115.700 0.034 0.000 2.703 63 S HA 0.551 5.019 4.470 -0.003 0.000 0.273 63 S C 0.362 174.969 174.600 0.012 0.000 1.178 63 S CA -1.063 57.145 58.200 0.013 0.000 0.838 63 S CB 0.816 64.023 63.200 0.012 0.000 1.178 63 S HN 0.792 nan 8.310 nan 0.000 0.494 64 R N 0.574 121.064 120.500 -0.017 0.000 2.092 64 R HA 0.134 4.472 4.340 -0.003 0.000 0.231 64 R C 0.046 176.368 176.300 0.036 0.000 1.119 64 R CA 0.968 57.072 56.100 0.005 0.000 0.970 64 R CB -0.255 30.013 30.300 -0.054 0.000 0.864 64 R HN 0.483 nan 8.270 nan 0.000 0.440 65 K N 1.101 121.514 120.400 0.022 0.000 2.263 65 K HA 0.047 4.365 4.320 -0.003 0.000 0.272 65 K C 0.277 176.891 176.600 0.023 0.000 1.033 65 K CA -0.272 56.029 56.287 0.025 0.000 0.884 65 K CB 1.786 34.296 32.500 0.016 0.000 1.107 65 K HN -0.147 nan 8.250 nan 0.000 0.460 66 Q N 2.462 122.277 119.800 0.026 0.000 2.197 66 Q HA -0.288 4.050 4.340 -0.003 0.000 0.207 66 Q C 1.903 177.914 176.000 0.019 0.000 0.984 66 Q CA 1.888 57.705 55.803 0.025 0.000 0.869 66 Q CB 0.040 28.792 28.738 0.024 0.000 0.906 66 Q HN 0.645 nan 8.270 nan 0.000 0.426 67 Q N -0.828 118.980 119.800 0.014 0.000 2.124 67 Q HA -0.173 4.165 4.340 -0.003 0.000 0.202 67 Q C 1.341 177.341 176.000 0.001 0.000 0.977 67 Q CA 1.564 57.371 55.803 0.007 0.000 0.850 67 Q CB -0.004 28.736 28.738 0.004 0.000 0.901 67 Q HN 0.482 nan 8.270 nan 0.000 0.429 68 N N -0.334 118.365 118.700 -0.001 0.000 2.171 68 N HA -0.111 4.628 4.740 -0.003 0.000 0.184 68 N C 1.829 177.340 175.510 0.002 0.000 1.021 68 N CA 1.202 54.244 53.050 -0.013 0.000 0.854 68 N CB -0.285 38.194 38.487 -0.014 0.000 0.994 68 N HN 0.085 nan 8.380 nan 0.000 0.426 69 V N 2.160 122.087 119.914 0.022 0.000 2.287 69 V HA -0.224 3.894 4.120 -0.003 0.000 0.248 69 V C 1.739 177.860 176.094 0.044 0.000 1.053 69 V CA 1.709 64.034 62.300 0.042 0.000 1.027 69 V CB -0.527 31.321 31.823 0.041 0.000 0.646 69 V HN 0.175 nan 8.190 nan 0.000 0.447 70 D N 0.236 120.654 120.400 0.030 0.000 2.106 70 D HA -0.223 4.415 4.640 -0.003 0.000 0.191 70 D C 2.384 178.703 176.300 0.031 0.000 0.997 70 D CA 1.965 55.983 54.000 0.029 0.000 0.834 70 D CB -0.426 40.386 40.800 0.020 0.000 0.956 70 D HN 0.729 nan 8.370 nan 0.000 0.448 71 Q N 0.341 120.150 119.800 0.015 0.000 2.245 71 Q HA 0.085 4.423 4.340 -0.003 0.000 0.201 71 Q C 2.099 178.112 176.000 0.022 0.000 0.955 71 Q CA 1.221 57.028 55.803 0.006 0.000 0.870 71 Q CB -0.142 28.581 28.738 -0.024 0.000 0.945 71 Q HN 0.150 nan 8.270 nan 0.000 0.461 72 A N 1.616 124.456 122.820 0.033 0.000 1.865 72 A HA -0.129 4.189 4.320 -0.003 0.000 0.217 72 A C 2.380 180.108 177.584 0.240 0.000 1.191 72 A CA 1.776 53.907 52.037 0.157 0.000 0.623 72 A CB -0.921 18.190 19.000 0.185 0.000 0.826 72 A HN 0.231 nan 8.150 nan 0.000 0.444 73 V N -0.148 119.852 119.914 0.143 0.000 2.343 73 V HA -0.229 3.890 4.120 -0.003 0.000 0.247 73 V C 3.065 179.218 176.094 0.098 0.000 1.051 73 V CA 1.889 64.257 62.300 0.114 0.000 1.036 73 V CB -1.331 30.540 31.823 0.080 0.000 0.654 73 V HN 0.642 nan 8.190 nan 0.000 0.451 74 A N 0.115 122.983 122.820 0.080 0.000 1.873 74 A HA -0.279 4.039 4.320 -0.003 0.000 0.218 74 A C 2.418 180.049 177.584 0.080 0.000 1.193 74 A CA 2.847 54.922 52.037 0.064 0.000 0.629 74 A CB -1.211 17.816 19.000 0.045 0.000 0.826 74 A HN 0.513 nan 8.150 nan 0.000 0.447 75 T N 0.548 115.167 114.554 0.109 0.000 2.652 75 T HA -0.138 4.211 4.350 -0.003 0.000 0.267 75 T C 1.840 176.625 174.700 0.142 0.000 1.039 75 T CA 1.659 63.844 62.100 0.141 0.000 1.153 75 T CB -0.457 68.541 68.868 0.215 0.000 0.863 75 T HN 0.357 nan 8.240 nan 0.000 0.428 76 L N 0.530 121.849 121.223 0.161 0.000 2.093 76 L HA -0.073 4.265 4.340 -0.003 0.000 0.208 76 L C 2.922 179.821 176.870 0.048 0.000 1.085 76 L CA 1.200 56.084 54.840 0.074 0.000 0.755 76 L CB -0.543 41.531 42.059 0.025 0.000 0.904 76 L HN 0.307 nan 8.230 nan 0.000 0.435 77 Q N -0.246 119.590 119.800 0.059 0.000 2.167 77 Q HA -0.113 4.226 4.340 -0.003 0.000 0.202 77 Q C 2.218 178.243 176.000 0.041 0.000 0.970 77 Q CA 1.247 57.079 55.803 0.047 0.000 0.855 77 Q CB -0.253 28.515 28.738 0.050 0.000 0.911 77 Q HN 0.591 nan 8.270 nan 0.000 0.438 78 G N 0.611 109.439 108.800 0.046 0.000 2.559 78 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.216 78 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.216 78 G C 0.817 175.737 174.900 0.033 0.000 1.126 78 G CA 0.285 45.409 45.100 0.039 0.000 0.778 78 G HN 0.332 nan 8.290 nan 0.000 0.543 79 E N -0.553 119.667 120.200 0.032 0.000 2.474 79 E HA 0.284 4.632 4.350 -0.003 0.000 0.195 79 E C 1.580 178.188 176.600 0.012 0.000 1.039 79 E CA 0.141 56.553 56.400 0.020 0.000 0.881 79 E CB 0.261 29.970 29.700 0.015 0.000 0.970 79 E HN 0.326 nan 8.360 nan 0.000 0.486 80 G N 1.583 110.393 108.800 0.017 0.000 2.137 80 G HA2 -0.271 3.688 3.960 -0.003 0.000 0.237 80 G HA3 -0.271 3.688 3.960 -0.003 0.000 0.237 80 G C 0.020 174.927 174.900 0.011 0.000 1.002 80 G CA -0.122 44.987 45.100 0.015 0.000 0.702 80 G HN 0.140 nan 8.290 nan 0.000 0.515 81 L N 0.654 121.882 121.223 0.009 0.000 2.325 81 L HA 0.604 4.942 4.340 -0.003 0.000 0.279 81 L C 1.222 178.107 176.870 0.025 0.000 1.054 81 L CA -0.482 54.356 54.840 -0.002 0.000 0.804 81 L CB 1.872 43.914 42.059 -0.028 0.000 1.200 81 L HN 0.160 nan 8.230 nan 0.000 0.436 82 S N 2.621 118.342 115.700 0.034 0.000 3.517 82 S HA 0.327 4.795 4.470 -0.003 0.000 0.284 82 S C -0.465 174.196 174.600 0.103 0.000 1.260 82 S CA -0.472 57.792 58.200 0.107 0.000 0.975 82 S CB -0.681 62.640 63.200 0.201 0.000 1.540 82 S HN 0.345 nan 8.310 nan 0.000 0.506 83 V N 4.427 124.394 119.914 0.089 0.000 2.638 83 V HA 0.652 4.771 4.120 -0.003 0.000 0.306 83 V C 0.216 176.368 176.094 0.096 0.000 1.052 83 V CA -0.665 61.684 62.300 0.081 0.000 0.885 83 V CB 2.256 34.103 31.823 0.040 0.000 0.999 83 V HN 0.831 nan 8.190 nan 0.000 0.424 84 T N 1.026 115.646 114.554 0.110 0.000 2.864 84 T HA 0.943 5.291 4.350 -0.003 0.000 0.289 84 T C -0.142 174.606 174.700 0.079 0.000 1.082 84 T CA -0.384 61.767 62.100 0.086 0.000 1.009 84 T CB 2.231 71.144 68.868 0.075 0.000 1.234 84 T HN 1.072 nan 8.240 nan 0.000 0.526 85 G N -1.132 107.706 108.800 0.063 0.000 2.680 85 G HA2 0.698 4.657 3.960 -0.003 0.000 0.290 85 G HA3 0.698 4.657 3.960 -0.003 0.000 0.290 85 G C -1.292 173.636 174.900 0.047 0.000 1.355 85 G CA -0.739 44.397 45.100 0.060 0.000 0.903 85 G HN 0.929 nan 8.290 nan 0.000 0.474 86 T N -1.292 113.290 114.554 0.046 0.000 2.886 86 T HA 0.415 4.764 4.350 -0.003 0.000 0.330 86 T C -1.098 173.628 174.700 0.042 0.000 1.488 86 T CA -0.319 61.804 62.100 0.039 0.000 1.054 86 T CB 1.600 70.489 68.868 0.034 0.000 1.348 86 T HN 0.574 nan 8.240 nan 0.000 0.489 87 V N 2.448 122.387 119.914 0.041 0.000 2.614 87 V HA 0.512 4.631 4.120 -0.003 0.000 0.291 87 V C 0.400 176.527 176.094 0.055 0.000 1.049 87 V CA -0.273 62.055 62.300 0.047 0.000 1.038 87 V CB 0.886 32.737 31.823 0.047 0.000 0.980 87 V HN 0.965 nan 8.190 nan 0.000 0.481 88 C N 6.144 125.481 119.300 0.062 0.000 2.789 88 C HA 0.326 4.785 4.460 -0.003 0.000 0.367 88 C C -0.553 174.497 174.990 0.100 0.000 1.062 88 C CA -0.821 58.244 59.018 0.078 0.000 1.297 88 C CB 0.160 27.936 27.740 0.060 0.000 1.794 88 C HN 0.985 nan 8.230 nan 0.000 0.474 89 H N 4.415 123.503 119.070 0.029 0.000 2.800 89 H HA 0.253 4.808 4.556 -0.003 0.000 0.291 89 H C 1.190 176.537 175.328 0.030 0.000 1.076 89 H CA 1.267 57.334 56.048 0.032 0.000 1.452 89 H CB 1.800 31.581 29.762 0.031 0.000 1.461 89 H HN 0.770 nan 8.280 nan 0.000 0.488 90 V N 2.903 122.951 119.914 0.224 0.000 2.970 90 V HA 0.029 4.147 4.120 -0.003 0.000 0.260 90 V C 1.985 178.198 176.094 0.198 0.000 1.100 90 V CA 1.553 63.949 62.300 0.161 0.000 1.122 90 V CB -0.664 31.208 31.823 0.081 0.000 0.721 90 V HN 0.706 nan 8.190 nan 0.000 0.483 91 G N 0.237 109.261 108.800 0.372 0.000 2.598 91 G HA2 -0.035 3.924 3.960 -0.003 0.000 0.215 91 G HA3 -0.035 3.924 3.960 -0.003 0.000 0.215 91 G C 0.791 175.703 174.900 0.020 0.000 1.131 91 G CA -0.037 45.171 45.100 0.180 0.000 0.785 91 G HN 0.591 nan 8.290 nan 0.000 0.539 92 K N 0.798 121.202 120.400 0.007 0.000 2.253 92 K HA 0.516 4.834 4.320 -0.003 0.000 0.277 92 K C 1.148 177.755 176.600 0.011 0.000 1.053 92 K CA -0.129 56.136 56.287 -0.036 0.000 0.892 92 K CB 1.826 34.288 32.500 -0.063 0.000 1.102 92 K HN -0.000 nan 8.250 nan 0.000 0.469 93 A N 3.320 126.143 122.820 0.005 0.000 1.917 93 A HA -0.271 4.048 4.320 -0.003 0.000 0.219 93 A C 2.104 179.696 177.584 0.014 0.000 1.182 93 A CA 2.042 54.087 52.037 0.013 0.000 0.633 93 A CB -0.367 18.637 19.000 0.007 0.000 0.819 93 A HN 0.945 nan 8.150 nan 0.000 0.448 94 E N -0.372 119.833 120.200 0.008 0.000 2.077 94 E HA -0.250 4.098 4.350 -0.003 0.000 0.193 94 E C 1.326 177.938 176.600 0.020 0.000 0.989 94 E CA 1.468 57.874 56.400 0.010 0.000 0.800 94 E CB -0.226 29.476 29.700 0.004 0.000 0.746 94 E HN 0.533 nan 8.360 nan 0.000 0.452 95 D N 0.215 120.631 120.400 0.028 0.000 2.117 95 D HA -0.120 4.519 4.640 -0.003 0.000 0.197 95 D C 2.106 178.432 176.300 0.044 0.000 0.987 95 D CA 1.006 55.032 54.000 0.044 0.000 0.829 95 D CB -0.105 40.738 40.800 0.072 0.000 0.961 95 D HN 0.174 nan 8.370 nan 0.000 0.460 96 R N 0.547 121.073 120.500 0.043 0.000 2.082 96 R HA -0.119 4.220 4.340 -0.003 0.000 0.234 96 R C 2.270 178.588 176.300 0.029 0.000 1.136 96 R CA 1.264 57.387 56.100 0.038 0.000 0.935 96 R CB -0.344 29.977 30.300 0.036 0.000 0.842 96 R HN 0.275 nan 8.270 nan 0.000 0.430 97 E N 0.142 120.356 120.200 0.024 0.000 2.097 97 E HA -0.242 4.107 4.350 -0.003 0.000 0.196 97 E C 2.110 178.721 176.600 0.019 0.000 1.000 97 E CA 1.325 57.736 56.400 0.019 0.000 0.804 97 E CB -0.100 29.609 29.700 0.015 0.000 0.740 97 E HN 0.206 nan 8.360 nan 0.000 0.454 98 R N 0.397 120.910 120.500 0.021 0.000 2.092 98 R HA -0.137 4.201 4.340 -0.003 0.000 0.231 98 R C 2.306 178.619 176.300 0.022 0.000 1.119 98 R CA 0.766 56.877 56.100 0.019 0.000 0.970 98 R CB -0.178 30.134 30.300 0.020 0.000 0.864 98 R HN 0.142 nan 8.270 nan 0.000 0.440 99 L N 0.479 121.719 121.223 0.029 0.000 2.012 99 L HA -0.144 4.194 4.340 -0.003 0.000 0.210 99 L C 2.006 178.895 176.870 0.031 0.000 1.073 99 L CA 1.620 56.480 54.840 0.033 0.000 0.748 99 L CB -0.476 41.606 42.059 0.038 0.000 0.891 99 L HN 0.019 nan 8.230 nan 0.000 0.431 100 V N 0.075 120.005 119.914 0.028 0.000 2.295 100 V HA -0.297 3.821 4.120 -0.003 0.000 0.246 100 V C 2.820 178.928 176.094 0.023 0.000 1.049 100 V CA 1.660 63.976 62.300 0.027 0.000 1.024 100 V CB -1.463 30.373 31.823 0.022 0.000 0.648 100 V HN 0.617 nan 8.190 nan 0.000 0.447 101 A N -0.075 122.755 122.820 0.017 0.000 1.892 101 A HA -0.280 4.039 4.320 -0.003 0.000 0.218 101 A C 2.400 179.987 177.584 0.004 0.000 1.188 101 A CA 2.756 54.798 52.037 0.009 0.000 0.631 101 A CB -1.161 17.843 19.000 0.007 0.000 0.822 101 A HN 0.519 nan 8.150 nan 0.000 0.447 102 T N 0.250 114.809 114.554 0.007 0.000 2.720 102 T HA -0.068 4.280 4.350 -0.003 0.000 0.268 102 T C 2.175 176.872 174.700 -0.006 0.000 1.037 102 T CA 1.799 63.898 62.100 -0.002 0.000 1.144 102 T CB -0.455 68.419 68.868 0.010 0.000 0.864 102 T HN 0.632 nan 8.240 nan 0.000 0.444 103 A N 0.761 123.598 122.820 0.028 0.000 1.897 103 A HA 0.026 4.345 4.320 -0.003 0.000 0.215 103 A C 2.596 180.210 177.584 0.050 0.000 1.181 103 A CA 1.056 53.136 52.037 0.072 0.000 0.620 103 A CB -0.890 18.173 19.000 0.104 0.000 0.821 103 A HN 0.342 nan 8.150 nan 0.000 0.443 104 V N 0.253 120.185 119.914 0.030 0.000 2.295 104 V HA -0.275 3.844 4.120 -0.003 0.000 0.246 104 V C 2.531 178.620 176.094 -0.007 0.000 1.049 104 V CA 2.412 64.724 62.300 0.021 0.000 1.024 104 V CB -0.641 31.191 31.823 0.015 0.000 0.648 104 V HN 0.636 nan 8.190 nan 0.000 0.447 105 K N -0.503 119.882 120.400 -0.026 0.000 2.032 105 K HA -0.216 4.103 4.320 -0.003 0.000 0.209 105 K C 2.114 178.659 176.600 -0.092 0.000 1.048 105 K CA 1.799 58.058 56.287 -0.047 0.000 0.927 105 K CB -0.214 32.261 32.500 -0.042 0.000 0.712 105 K HN 0.327 nan 8.250 nan 0.000 0.441 106 L N -0.062 121.066 121.223 -0.158 0.000 2.131 106 L HA -0.064 4.274 4.340 -0.003 0.000 0.206 106 L C 1.573 178.166 176.870 -0.462 0.000 1.087 106 L CA 1.781 56.419 54.840 -0.337 0.000 0.767 106 L CB -0.102 41.672 42.059 -0.474 0.000 0.917 106 L HN 0.280 nan 8.230 nan 0.000 0.441 107 H N -1.817 117.217 119.070 -0.061 0.000 3.058 107 H HA 0.427 4.981 4.556 -0.003 0.000 0.258 107 H C 1.542 176.836 175.328 -0.056 0.000 1.015 107 H CA 0.641 56.633 56.048 -0.092 0.000 1.210 107 H CB 0.803 30.511 29.762 -0.090 0.000 1.481 107 H HN 0.317 nan 8.280 nan 0.000 0.492 108 G N 0.187 109.022 108.800 0.059 0.000 2.195 108 G HA2 -0.116 3.842 3.960 -0.003 0.000 0.224 108 G HA3 -0.116 3.842 3.960 -0.003 0.000 0.224 108 G C 0.626 175.550 174.900 0.040 0.000 0.990 108 G CA 0.207 45.327 45.100 0.034 0.000 0.639 108 G HN 0.871 nan 8.290 nan 0.000 0.514 109 G N -1.101 107.736 108.800 0.060 0.000 2.320 109 G HA2 0.595 4.554 3.960 -0.003 0.000 0.296 109 G HA3 0.595 4.554 3.960 -0.003 0.000 0.296 109 G C -1.715 173.218 174.900 0.054 0.000 1.306 109 G CA -0.253 44.874 45.100 0.046 0.000 0.836 109 G HN 0.901 nan 8.290 nan 0.000 0.517 110 I N 0.513 121.105 120.570 0.036 0.000 2.569 110 I HA 0.369 4.538 4.170 -0.003 0.000 0.290 110 I C -0.482 175.644 176.117 0.014 0.000 1.088 110 I CA -0.786 60.532 61.300 0.030 0.000 1.047 110 I CB 2.490 40.507 38.000 0.029 0.000 1.237 110 I HN 0.521 nan 8.210 nan 0.000 0.421 111 D N 5.034 125.437 120.400 0.006 0.000 2.431 111 D HA 0.337 4.975 4.640 -0.003 0.000 0.227 111 D C 0.280 176.571 176.300 -0.014 0.000 1.030 111 D CA 1.015 55.011 54.000 -0.007 0.000 0.897 111 D CB 1.604 42.396 40.800 -0.013 0.000 1.058 111 D HN 0.294 nan 8.370 nan 0.000 0.500 112 I N 1.505 122.067 120.570 -0.014 0.000 2.533 112 I HA 0.237 4.406 4.170 -0.003 0.000 0.290 112 I C -1.357 174.753 176.117 -0.010 0.000 1.056 112 I CA -0.931 60.358 61.300 -0.019 0.000 1.057 112 I CB 2.985 40.967 38.000 -0.030 0.000 1.240 112 I HN -0.211 nan 8.210 nan 0.000 0.423 113 L N 8.045 129.262 121.223 -0.010 0.000 2.333 113 L HA 0.664 5.002 4.340 -0.003 0.000 0.280 113 L C -1.157 175.707 176.870 -0.009 0.000 1.004 113 L CA -0.442 54.395 54.840 -0.005 0.000 0.820 113 L CB 1.795 43.854 42.059 -0.001 0.000 1.247 113 L HN 0.319 nan 8.230 nan 0.000 0.416 114 V N 3.929 123.838 119.914 -0.008 0.000 2.357 114 V HA 0.475 4.593 4.120 -0.003 0.000 0.284 114 V C 0.078 176.168 176.094 -0.007 0.000 1.018 114 V CA -0.458 61.836 62.300 -0.010 0.000 0.841 114 V CB 1.353 33.168 31.823 -0.013 0.000 0.991 114 V HN 0.838 nan 8.190 nan 0.000 0.437 115 S N 3.848 119.543 115.700 -0.010 0.000 2.410 115 S HA 0.338 4.807 4.470 -0.003 0.000 0.304 115 S C 0.577 175.164 174.600 -0.021 0.000 1.095 115 S CA -0.403 57.791 58.200 -0.010 0.000 1.089 115 S CB 0.202 63.397 63.200 -0.007 0.000 0.968 115 S HN 0.827 nan 8.310 nan 0.000 0.480 116 N N 3.796 122.482 118.700 -0.023 0.000 2.166 116 N HA 0.322 5.060 4.740 -0.003 0.000 0.213 116 N C 0.208 175.682 175.510 -0.061 0.000 1.222 116 N CA 0.107 53.131 53.050 -0.044 0.000 0.900 116 N CB 0.540 39.006 38.487 -0.035 0.000 1.055 116 N HN 0.640 nan 8.380 nan 0.000 0.515 117 A N 0.426 123.224 122.820 -0.036 0.000 2.445 117 A HA 0.679 4.998 4.320 -0.003 0.000 0.242 117 A C -0.056 177.518 177.584 -0.016 0.000 1.075 117 A CA 0.190 52.209 52.037 -0.030 0.000 0.777 117 A CB 0.221 19.213 19.000 -0.013 0.000 1.013 117 A HN 0.365 nan 8.150 nan 0.000 0.493 118 A N 1.014 123.845 122.820 0.020 0.000 2.574 118 A HA 0.605 4.923 4.320 -0.003 0.000 0.297 118 A C -0.279 177.453 177.584 0.246 0.000 1.062 118 A CA -0.005 52.114 52.037 0.135 0.000 0.686 118 A CB 0.893 19.985 19.000 0.154 0.000 1.285 118 A HN 2.213 nan 8.150 nan 0.000 0.403 119 V N 0.514 120.571 119.914 0.239 0.000 2.521 119 V HA 0.310 4.428 4.120 -0.003 0.000 0.286 119 V C 0.012 176.211 176.094 0.176 0.000 1.034 119 V CA -0.572 61.840 62.300 0.187 0.000 1.045 119 V CB -0.167 31.737 31.823 0.136 0.000 0.974 119 V HN 0.708 nan 8.190 nan 0.000 0.480 120 N N 7.185 125.890 118.700 0.009 0.000 2.417 120 N HA 0.233 4.971 4.740 -0.003 0.000 0.272 120 N C -2.265 172.993 175.510 -0.420 0.000 1.304 120 N CA -0.344 52.460 53.050 -0.410 0.000 0.906 120 N CB 0.163 38.377 38.487 -0.455 0.000 1.135 120 N HN 0.729 nan 8.380 nan 0.000 0.483 121 P HA 0.254 nan 4.420 nan 0.000 0.288 121 P C -0.997 176.162 177.300 -0.236 0.000 1.267 121 P CA -0.332 62.637 63.100 -0.219 0.000 0.815 121 P CB 0.659 32.272 31.700 -0.144 0.000 0.989 122 F N 1.787 121.742 119.950 0.008 0.000 2.404 122 F HA 0.334 4.860 4.527 -0.002 0.000 0.339 122 F C 0.863 176.624 175.800 -0.066 0.000 1.105 122 F CA -0.715 57.293 58.000 0.014 0.000 1.087 122 F CB 0.694 39.677 39.000 -0.029 0.000 1.143 122 F HN 0.224 nan 8.300 nan 0.000 0.491 123 F N 2.389 122.307 119.950 -0.052 0.000 2.578 123 F HA 0.468 4.994 4.527 -0.003 0.000 0.376 123 F C 0.445 176.092 175.800 -0.255 0.000 1.085 123 F CA 0.531 58.247 58.000 -0.473 0.000 1.260 123 F CB -0.076 38.727 39.000 -0.329 0.000 1.095 123 F HN 0.487 nan 8.300 nan 0.000 0.573 124 G N 3.455 111.837 108.800 -0.697 0.000 2.556 124 G HA2 0.341 4.300 3.960 -0.003 0.000 0.294 124 G HA3 0.341 4.300 3.960 -0.003 0.000 0.294 124 G C -1.665 172.985 174.900 -0.417 0.000 1.516 124 G CA -0.629 44.259 45.100 -0.353 0.000 0.824 124 G HN 0.770 nan 8.290 nan 0.000 0.535 125 S N -0.346 115.219 115.700 -0.225 0.000 2.585 125 S HA 0.228 4.697 4.470 -0.003 0.000 0.273 125 S C 1.632 176.173 174.600 -0.098 0.000 1.339 125 S CA -0.269 57.836 58.200 -0.159 0.000 1.028 125 S CB 0.780 63.937 63.200 -0.071 0.000 0.906 125 S HN 0.957 nan 8.310 nan 0.000 0.528 126 I N 3.724 124.266 120.570 -0.047 0.000 2.454 126 I HA -0.096 4.072 4.170 -0.003 0.000 0.254 126 I C 1.832 177.988 176.117 0.065 0.000 1.156 126 I CA 1.530 62.857 61.300 0.045 0.000 1.433 126 I CB -0.253 37.801 38.000 0.091 0.000 1.082 126 I HN 0.660 nan 8.210 nan 0.000 0.432 127 M N -0.581 119.034 119.600 0.025 0.000 2.394 127 M HA -0.066 4.412 4.480 -0.003 0.000 0.264 127 M C 0.868 177.182 176.300 0.023 0.000 1.073 127 M CA 1.136 56.453 55.300 0.027 0.000 1.111 127 M CB -1.043 31.565 32.600 0.013 0.000 1.401 127 M HN 0.192 nan 8.290 nan 0.000 0.448 128 D N -0.222 120.181 120.400 0.005 0.000 2.431 128 D HA 0.142 4.780 4.640 -0.003 0.000 0.213 128 D C 0.072 176.372 176.300 -0.001 0.000 1.130 128 D CA 0.098 54.096 54.000 -0.002 0.000 0.834 128 D CB 0.877 41.663 40.800 -0.023 0.000 0.985 128 D HN 0.057 nan 8.370 nan 0.000 0.504 129 V N 2.559 122.485 119.914 0.019 0.000 2.470 129 V HA 0.133 4.251 4.120 -0.003 0.000 0.276 129 V C 1.105 177.263 176.094 0.108 0.000 1.040 129 V CA -0.279 62.028 62.300 0.012 0.000 1.008 129 V CB 0.687 32.484 31.823 -0.045 0.000 0.990 129 V HN 0.190 nan 8.190 nan 0.000 0.477 130 T N 0.807 115.405 114.554 0.073 0.000 2.882 130 T HA 0.225 4.574 4.350 -0.003 0.000 0.287 130 T C 1.052 175.874 174.700 0.203 0.000 1.014 130 T CA -0.216 61.950 62.100 0.109 0.000 1.049 130 T CB 1.263 70.166 68.868 0.058 0.000 1.001 130 T HN 0.737 nan 8.240 nan 0.000 0.525 131 E N 0.309 120.621 120.200 0.188 0.000 2.160 131 E HA -0.204 4.145 4.350 -0.003 0.000 0.195 131 E C 1.621 178.336 176.600 0.191 0.000 0.991 131 E CA 1.383 57.908 56.400 0.209 0.000 0.810 131 E CB -0.074 29.692 29.700 0.111 0.000 0.742 131 E HN 0.773 nan 8.360 nan 0.000 0.466 132 E N -0.464 119.811 120.200 0.126 0.000 2.208 132 E HA -0.101 4.248 4.350 -0.003 0.000 0.193 132 E C 1.933 178.592 176.600 0.099 0.000 0.988 132 E CA 0.790 57.249 56.400 0.098 0.000 0.828 132 E CB 0.042 29.781 29.700 0.064 0.000 0.763 132 E HN 0.137 nan 8.360 nan 0.000 0.478 133 V N -0.617 119.346 119.914 0.081 0.000 2.323 133 V HA -0.199 3.920 4.120 -0.003 0.000 0.244 133 V C 1.689 177.784 176.094 0.001 0.000 1.041 133 V CA 1.494 63.801 62.300 0.011 0.000 1.025 133 V CB -0.589 31.190 31.823 -0.074 0.000 0.656 133 V HN 0.374 nan 8.190 nan 0.000 0.451 134 W N 0.589 121.918 121.300 0.048 0.000 2.335 134 W HA -0.189 4.469 4.660 -0.003 0.000 0.311 134 W C 2.397 178.942 176.519 0.043 0.000 1.213 134 W CA 1.640 59.011 57.345 0.043 0.000 1.274 134 W CB -0.428 29.049 29.460 0.028 0.000 1.148 134 W HN 0.257 nan 8.180 nan 0.000 0.498 135 D N -0.115 120.449 120.400 0.273 0.000 2.104 135 D HA -0.189 4.450 4.640 -0.003 0.000 0.194 135 D C 1.872 178.252 176.300 0.133 0.000 0.994 135 D CA 1.492 55.595 54.000 0.171 0.000 0.830 135 D CB -0.535 40.339 40.800 0.123 0.000 0.959 135 D HN -0.032 nan 8.370 nan 0.000 0.452 136 K N 0.252 120.721 120.400 0.115 0.000 2.057 136 K HA -0.036 4.283 4.320 -0.003 0.000 0.206 136 K C 1.964 178.626 176.600 0.103 0.000 1.050 136 K CA 1.251 57.599 56.287 0.101 0.000 0.935 136 K CB -0.604 31.953 32.500 0.094 0.000 0.715 136 K HN 0.014 nan 8.250 nan 0.000 0.439 137 T N 1.211 115.820 114.554 0.091 0.000 2.674 137 T HA -0.077 4.271 4.350 -0.003 0.000 0.265 137 T C 1.724 176.483 174.700 0.099 0.000 1.039 137 T CA 1.538 63.688 62.100 0.082 0.000 1.150 137 T CB -0.238 68.638 68.868 0.014 0.000 0.864 137 T HN 0.110 nan 8.240 nan 0.000 0.427 138 L N 0.959 122.261 121.223 0.133 0.000 2.083 138 L HA -0.113 4.225 4.340 -0.003 0.000 0.209 138 L C 2.600 179.525 176.870 0.091 0.000 1.083 138 L CA 1.244 56.160 54.840 0.126 0.000 0.752 138 L CB -0.572 41.587 42.059 0.168 0.000 0.899 138 L HN 0.257 nan 8.230 nan 0.000 0.433 139 D N 0.702 121.158 120.400 0.093 0.000 2.077 139 D HA -0.189 4.449 4.640 -0.003 0.000 0.193 139 D C 2.098 178.445 176.300 0.079 0.000 0.989 139 D CA 1.488 55.536 54.000 0.079 0.000 0.831 139 D CB 0.094 40.942 40.800 0.080 0.000 0.979 139 D HN 0.026 nan 8.370 nan 0.000 0.449 140 I N 0.855 121.482 120.570 0.096 0.000 2.252 140 I HA -0.152 4.016 4.170 -0.003 0.000 0.245 140 I C 1.764 177.924 176.117 0.072 0.000 1.102 140 I CA 1.028 62.389 61.300 0.101 0.000 1.385 140 I CB -1.429 36.645 38.000 0.123 0.000 1.064 140 I HN 0.084 nan 8.210 nan 0.000 0.414 141 N N -0.154 118.585 118.700 0.065 0.000 2.416 141 N HA -0.009 4.729 4.740 -0.003 0.000 0.177 141 N C 1.690 177.206 175.510 0.009 0.000 1.036 141 N CA 0.671 53.741 53.050 0.034 0.000 0.901 141 N CB 0.389 38.891 38.487 0.024 0.000 0.976 141 N HN 0.207 nan 8.380 nan 0.000 0.444 142 V N -0.185 119.744 119.914 0.024 0.000 3.054 142 V HA 0.109 4.227 4.120 -0.003 0.000 0.227 142 V C 2.023 178.129 176.094 0.020 0.000 1.252 142 V CA 0.220 62.529 62.300 0.014 0.000 1.279 142 V CB -0.180 31.657 31.823 0.022 0.000 1.118 142 V HN 0.008 nan 8.190 nan 0.000 0.504 143 K N 1.043 121.462 120.400 0.032 0.000 2.057 143 K HA -0.121 4.198 4.320 -0.003 0.000 0.207 143 K C 2.107 178.725 176.600 0.030 0.000 1.049 143 K CA 1.673 57.978 56.287 0.030 0.000 0.931 143 K CB -0.297 32.225 32.500 0.036 0.000 0.714 143 K HN 0.402 nan 8.250 nan 0.000 0.440 144 A N 1.543 124.387 122.820 0.039 0.000 1.902 144 A HA -0.050 4.269 4.320 -0.003 0.000 0.217 144 A C -0.660 176.942 177.584 0.030 0.000 1.181 144 A CA 1.017 53.080 52.037 0.043 0.000 0.623 144 A CB -1.367 17.671 19.000 0.064 0.000 0.818 144 A HN 0.347 nan 8.150 nan 0.000 0.443 145 P HA -0.095 nan 4.420 nan 0.000 0.217 145 P C 1.627 178.932 177.300 0.008 0.000 1.150 145 P CA 1.867 64.974 63.100 0.011 0.000 0.832 145 P CB -0.169 31.531 31.700 -0.000 0.000 0.787 146 A N -0.227 122.598 122.820 0.009 0.000 1.902 146 A HA -0.125 4.194 4.320 -0.003 0.000 0.217 146 A C 2.283 179.872 177.584 0.010 0.000 1.181 146 A CA 1.340 53.381 52.037 0.007 0.000 0.623 146 A CB -1.536 17.468 19.000 0.006 0.000 0.818 146 A HN 0.126 nan 8.150 nan 0.000 0.443 147 L N -1.894 119.338 121.223 0.015 0.000 2.179 147 L HA -0.085 4.254 4.340 -0.003 0.000 0.208 147 L C 2.674 179.554 176.870 0.017 0.000 1.096 147 L CA 1.270 56.119 54.840 0.016 0.000 0.779 147 L CB -0.400 41.671 42.059 0.020 0.000 0.922 147 L HN 0.444 nan 8.230 nan 0.000 0.443 148 M N -0.131 119.481 119.600 0.020 0.000 2.117 148 M HA -0.168 4.310 4.480 -0.003 0.000 0.262 148 M C 2.161 178.469 176.300 0.013 0.000 1.065 148 M CA 1.991 57.303 55.300 0.019 0.000 1.114 148 M CB -0.447 32.166 32.600 0.021 0.000 1.361 148 M HN 0.030 nan 8.290 nan 0.000 0.408 149 T N 0.142 114.701 114.554 0.009 0.000 2.737 149 T HA -0.168 4.180 4.350 -0.003 0.000 0.265 149 T C 1.751 176.454 174.700 0.005 0.000 1.038 149 T CA 1.683 63.786 62.100 0.005 0.000 1.144 149 T CB -0.288 68.580 68.868 0.001 0.000 0.866 149 T HN 0.464 nan 8.240 nan 0.000 0.434 150 K N 1.204 121.607 120.400 0.006 0.000 2.074 150 K HA -0.142 4.176 4.320 -0.003 0.000 0.209 150 K C 2.399 179.004 176.600 0.008 0.000 1.048 150 K CA 1.492 57.783 56.287 0.006 0.000 0.926 150 K CB -0.352 32.152 32.500 0.007 0.000 0.713 150 K HN 0.288 nan 8.250 nan 0.000 0.444 151 A N 0.668 123.494 122.820 0.011 0.000 1.972 151 A HA -0.105 4.213 4.320 -0.003 0.000 0.219 151 A C 2.141 179.732 177.584 0.012 0.000 1.169 151 A CA 1.755 53.799 52.037 0.012 0.000 0.635 151 A CB -0.533 18.476 19.000 0.016 0.000 0.810 151 A HN 0.351 nan 8.150 nan 0.000 0.446 152 V N -3.689 116.232 119.914 0.011 0.000 3.174 152 V HA 0.005 4.124 4.120 -0.003 0.000 0.254 152 V C 2.014 178.112 176.094 0.007 0.000 1.120 152 V CA 1.177 63.484 62.300 0.010 0.000 1.114 152 V CB -0.680 31.149 31.823 0.010 0.000 0.756 152 V HN 0.128 nan 8.190 nan 0.000 0.467 153 V N 1.260 121.177 119.914 0.005 0.000 2.250 153 V HA -0.170 3.948 4.120 -0.003 0.000 0.250 153 V C 0.540 176.636 176.094 0.003 0.000 1.060 153 V CA 3.225 65.527 62.300 0.003 0.000 1.030 153 V CB -1.872 29.952 31.823 0.001 0.000 0.643 153 V HN 0.500 nan 8.190 nan 0.000 0.445 154 P HA -0.134 nan 4.420 nan 0.000 0.216 154 P C 1.614 178.918 177.300 0.006 0.000 1.150 154 P CA 1.243 64.346 63.100 0.005 0.000 0.837 154 P CB -0.037 31.666 31.700 0.006 0.000 0.786 155 E N -1.136 119.069 120.200 0.008 0.000 2.106 155 E HA -0.073 4.276 4.350 -0.003 0.000 0.192 155 E C 2.006 178.612 176.600 0.009 0.000 0.984 155 E CA 1.094 57.500 56.400 0.011 0.000 0.806 155 E CB -0.619 29.089 29.700 0.015 0.000 0.750 155 E HN 0.359 nan 8.360 nan 0.000 0.458 156 M N 0.270 119.873 119.600 0.006 0.000 2.175 156 M HA -0.116 4.362 4.480 -0.003 0.000 0.264 156 M C 2.081 178.381 176.300 0.001 0.000 1.063 156 M CA 1.158 56.460 55.300 0.002 0.000 1.119 156 M CB -0.209 32.390 32.600 -0.001 0.000 1.377 156 M HN 0.023 nan 8.290 nan 0.000 0.415 157 E N 0.082 120.283 120.200 0.002 0.000 2.130 157 E HA -0.190 4.158 4.350 -0.003 0.000 0.196 157 E C 2.025 178.627 176.600 0.003 0.000 0.998 157 E CA 1.398 57.799 56.400 0.002 0.000 0.806 157 E CB 0.042 29.743 29.700 0.002 0.000 0.738 157 E HN 0.307 nan 8.360 nan 0.000 0.459 158 K N 0.083 120.486 120.400 0.004 0.000 2.366 158 K HA 0.045 4.363 4.320 -0.003 0.000 0.198 158 K C 1.660 178.263 176.600 0.006 0.000 1.044 158 K CA 0.490 56.781 56.287 0.005 0.000 0.973 158 K CB -0.075 32.429 32.500 0.007 0.000 0.767 158 K HN 0.163 nan 8.250 nan 0.000 0.475 159 R N -0.844 119.660 120.500 0.005 0.000 2.334 159 R HA 0.191 4.529 4.340 -0.003 0.000 0.216 159 R C 1.459 177.760 176.300 0.002 0.000 0.905 159 R CA 0.748 56.851 56.100 0.005 0.000 1.064 159 R CB 0.524 30.827 30.300 0.006 0.000 1.046 159 R HN 0.489 nan 8.270 nan 0.000 0.508 160 G N 0.238 109.038 108.800 0.001 0.000 2.157 160 G HA2 -0.188 3.770 3.960 -0.003 0.000 0.239 160 G HA3 -0.188 3.770 3.960 -0.003 0.000 0.239 160 G C 0.379 175.277 174.900 -0.003 0.000 0.982 160 G CA 0.144 45.244 45.100 -0.000 0.000 0.650 160 G HN 0.787 nan 8.290 nan 0.000 0.527 161 G N -2.171 106.627 108.800 -0.004 0.000 2.340 161 G HA2 0.678 4.636 3.960 -0.003 0.000 0.282 161 G HA3 0.678 4.636 3.960 -0.003 0.000 0.282 161 G C 0.183 175.076 174.900 -0.011 0.000 1.312 161 G CA 1.054 46.150 45.100 -0.008 0.000 0.942 161 G HN 2.368 nan 8.290 nan 0.000 0.495 162 G N -1.753 107.038 108.800 -0.016 0.000 2.340 162 G HA2 0.719 4.677 3.960 -0.003 0.000 0.299 162 G HA3 0.719 4.677 3.960 -0.003 0.000 0.299 162 G C -1.241 173.642 174.900 -0.029 0.000 1.291 162 G CA 0.923 46.011 45.100 -0.021 0.000 0.841 162 G HN 1.870 nan 8.290 nan 0.000 0.500 163 S N -1.196 114.485 115.700 -0.033 0.000 2.594 163 S HA 0.685 5.154 4.470 -0.003 0.000 0.296 163 S C -0.875 173.706 174.600 -0.031 0.000 1.124 163 S CA -0.487 57.690 58.200 -0.040 0.000 1.011 163 S CB 1.479 64.645 63.200 -0.057 0.000 1.016 163 S HN 0.995 nan 8.310 nan 0.000 0.485 164 V N 4.967 124.865 119.914 -0.027 0.000 2.495 164 V HA 0.629 4.747 4.120 -0.003 0.000 0.298 164 V C -0.596 175.486 176.094 -0.021 0.000 1.031 164 V CA -0.643 61.645 62.300 -0.020 0.000 0.871 164 V CB 1.793 33.606 31.823 -0.016 0.000 0.988 164 V HN 0.706 nan 8.190 nan 0.000 0.432 165 V N 6.082 125.986 119.914 -0.017 0.000 2.444 165 V HA 0.510 4.629 4.120 -0.003 0.000 0.294 165 V C -0.255 175.830 176.094 -0.014 0.000 1.022 165 V CA -0.408 61.884 62.300 -0.013 0.000 0.850 165 V CB 1.766 33.583 31.823 -0.011 0.000 0.992 165 V HN 0.686 nan 8.190 nan 0.000 0.426 166 I N 4.640 125.201 120.570 -0.014 0.000 2.353 166 I HA 0.364 4.532 4.170 -0.003 0.000 0.293 166 I C -0.223 175.880 176.117 -0.024 0.000 0.992 166 I CA -0.724 60.564 61.300 -0.020 0.000 1.268 166 I CB 1.945 39.931 38.000 -0.023 0.000 1.387 166 I HN 0.303 nan 8.210 nan 0.000 0.478 167 V N 6.093 125.987 119.914 -0.034 0.000 2.353 167 V HA 0.169 4.287 4.120 -0.003 0.000 0.264 167 V C 0.455 176.513 176.094 -0.061 0.000 1.049 167 V CA 0.078 62.352 62.300 -0.043 0.000 0.896 167 V CB 0.677 32.468 31.823 -0.054 0.000 1.025 167 V HN 0.899 nan 8.190 nan 0.000 0.475 168 S N 3.675 119.341 115.700 -0.057 0.000 3.651 168 S HA 0.691 5.160 4.470 -0.003 0.000 0.201 168 S C 0.335 174.891 174.600 -0.072 0.000 1.028 168 S CA 0.380 58.523 58.200 -0.094 0.000 1.564 168 S CB 1.298 64.431 63.200 -0.111 0.000 0.787 168 S HN 0.881 nan 8.310 nan 0.000 0.627 169 S N -1.399 114.266 115.700 -0.059 0.000 2.597 169 S HA 0.341 4.809 4.470 -0.003 0.000 0.274 169 S C 0.139 174.777 174.600 0.063 0.000 1.132 169 S CA -0.324 57.883 58.200 0.012 0.000 0.835 169 S CB 0.560 63.779 63.200 0.031 0.000 1.092 169 S HN 0.578 nan 8.310 nan 0.000 0.457 170 I N 3.474 124.126 120.570 0.137 0.000 2.423 170 I HA 0.028 4.196 4.170 -0.003 0.000 0.254 170 I C 2.358 178.585 176.117 0.183 0.000 1.151 170 I CA 2.315 63.749 61.300 0.224 0.000 1.421 170 I CB -0.468 37.627 38.000 0.159 0.000 1.079 170 I HN 0.810 nan 8.210 nan 0.000 0.431 171 A N 0.412 123.300 122.820 0.114 0.000 2.032 171 A HA -0.192 4.126 4.320 -0.003 0.000 0.221 171 A C 2.501 180.079 177.584 -0.010 0.000 1.165 171 A CA 1.702 53.794 52.037 0.091 0.000 0.645 171 A CB -1.173 17.924 19.000 0.161 0.000 0.807 171 A HN 0.539 nan 8.150 nan 0.000 0.453 172 A N -1.288 121.446 122.820 -0.144 0.000 1.978 172 A HA -0.006 4.313 4.320 -0.003 0.000 0.220 172 A C 1.819 179.167 177.584 -0.395 0.000 1.170 172 A CA 1.709 53.535 52.037 -0.352 0.000 0.636 172 A CB -0.595 18.056 19.000 -0.581 0.000 0.810 172 A HN 0.540 nan 8.150 nan 0.000 0.448 173 F N -0.675 119.283 119.950 0.013 0.000 2.500 173 F HA 0.183 4.710 4.527 -0.001 0.000 0.285 173 F C 0.721 176.540 175.800 0.031 0.000 1.088 173 F CA 0.632 58.643 58.000 0.019 0.000 1.432 173 F CB 0.194 39.203 39.000 0.015 0.000 1.131 173 F HN -0.063 nan 8.300 nan 0.000 0.582 174 S N 2.336 118.166 115.700 0.217 0.000 2.395 174 S HA 0.339 4.807 4.470 -0.003 0.000 0.207 174 S C -2.729 171.948 174.600 0.130 0.000 1.454 174 S CA -1.126 57.166 58.200 0.154 0.000 1.211 174 S CB 0.720 64.006 63.200 0.143 0.000 1.093 174 S HN -0.153 nan 8.310 nan 0.000 0.472 175 P HA 0.343 nan 4.420 nan 0.000 0.279 175 P C -0.540 176.850 177.300 0.151 0.000 1.239 175 P CA -0.329 62.850 63.100 0.131 0.000 0.789 175 P CB 0.882 32.649 31.700 0.112 0.000 0.933 176 S N 3.843 119.663 115.700 0.199 0.000 2.554 176 S HA 0.429 4.898 4.470 -0.003 0.000 0.278 176 S C -2.067 172.677 174.600 0.239 0.000 1.242 176 S CA -1.055 57.286 58.200 0.236 0.000 1.051 176 S CB 0.059 63.442 63.200 0.306 0.000 0.986 176 S HN 0.440 nan 8.310 nan 0.000 0.502 177 P HA 0.206 nan 4.420 nan 0.000 0.268 177 P C 0.902 178.086 177.300 -0.194 0.000 1.208 177 P CA 0.472 63.582 63.100 0.016 0.000 0.777 177 P CB 0.212 31.927 31.700 0.025 0.000 0.875 178 G N 0.627 109.115 108.800 -0.521 0.000 2.217 178 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.246 178 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.246 178 G C 0.098 174.282 174.900 -1.192 0.000 0.990 178 G CA -0.200 44.130 45.100 -1.283 0.000 0.627 178 G HN 0.437 nan 8.290 nan 0.000 0.522 179 F N 1.528 121.350 119.950 -0.213 0.000 2.749 179 F HA 0.462 4.987 4.527 -0.003 0.000 0.380 179 F C 1.622 177.398 175.800 -0.040 0.000 1.365 179 F CA 0.263 58.201 58.000 -0.104 0.000 1.186 179 F CB 0.760 39.747 39.000 -0.021 0.000 1.080 179 F HN 0.032 nan 8.300 nan 0.000 0.513 180 S N 1.260 116.959 115.700 -0.001 0.000 2.370 180 S HA -0.121 4.347 4.470 -0.003 0.000 0.226 180 S C -0.547 174.008 174.600 -0.075 0.000 1.033 180 S CA 1.565 59.779 58.200 0.023 0.000 1.011 180 S CB -0.737 62.498 63.200 0.057 0.000 0.852 180 S HN 0.278 nan 8.310 nan 0.000 0.457 181 P HA -0.117 nan 4.420 nan 0.000 0.215 181 P C 1.274 178.489 177.300 -0.141 0.000 1.157 181 P CA 0.965 63.648 63.100 -0.695 0.000 0.868 181 P CB -0.119 30.986 31.700 -0.991 0.000 0.788 182 Y N 1.052 121.282 120.300 -0.117 0.000 2.114 182 Y HA -0.286 4.262 4.550 -0.003 0.000 0.282 182 Y C 2.001 177.911 175.900 0.018 0.000 1.165 182 Y CA 1.830 59.927 58.100 -0.006 0.000 1.148 182 Y CB -1.055 37.435 38.460 0.051 0.000 0.972 182 Y HN -0.128 nan 8.280 nan 0.000 0.504 183 N N 0.060 118.821 118.700 0.101 0.000 2.043 183 N HA -0.198 4.540 4.740 -0.003 0.000 0.193 183 N C 2.005 177.481 175.510 -0.056 0.000 1.037 183 N CA 1.992 55.050 53.050 0.014 0.000 0.851 183 N CB -0.909 37.651 38.487 0.122 0.000 1.027 183 N HN 0.334 nan 8.380 nan 0.000 0.422 184 V N 1.498 121.430 119.914 0.032 0.000 2.332 184 V HA -0.234 3.885 4.120 -0.003 0.000 0.248 184 V C 2.514 178.609 176.094 0.002 0.000 1.055 184 V CA 2.084 64.427 62.300 0.072 0.000 1.038 184 V CB -0.943 31.034 31.823 0.258 0.000 0.651 184 V HN 0.483 nan 8.190 nan 0.000 0.450 185 S N -0.621 115.053 115.700 -0.044 0.000 2.406 185 S HA -0.146 4.322 4.470 -0.003 0.000 0.228 185 S C 1.936 176.435 174.600 -0.169 0.000 1.020 185 S CA 0.779 58.932 58.200 -0.077 0.000 0.965 185 S CB -0.235 62.924 63.200 -0.070 0.000 0.798 185 S HN 0.453 nan 8.310 nan 0.000 0.488 186 K N 1.207 121.437 120.400 -0.283 0.000 2.167 186 K HA 0.131 4.450 4.320 -0.003 0.000 0.203 186 K C 2.262 178.714 176.600 -0.246 0.000 1.052 186 K CA 1.338 57.439 56.287 -0.310 0.000 0.956 186 K CB -1.234 30.999 32.500 -0.445 0.000 0.735 186 K HN 0.480 nan 8.250 nan 0.000 0.451 187 T N 1.605 116.031 114.554 -0.213 0.000 2.737 187 T HA -0.109 4.239 4.350 -0.003 0.000 0.265 187 T C 1.973 176.584 174.700 -0.147 0.000 1.038 187 T CA 1.513 63.487 62.100 -0.209 0.000 1.144 187 T CB -0.294 68.487 68.868 -0.144 0.000 0.866 187 T HN 0.281 nan 8.240 nan 0.000 0.434 188 A N 1.516 124.279 122.820 -0.094 0.000 1.958 188 A HA -0.122 4.196 4.320 -0.003 0.000 0.221 188 A C 2.279 179.821 177.584 -0.071 0.000 1.178 188 A CA 1.487 53.487 52.037 -0.061 0.000 0.642 188 A CB -1.066 17.917 19.000 -0.028 0.000 0.816 188 A HN 0.515 nan 8.150 nan 0.000 0.453 189 L N -0.675 120.491 121.223 -0.095 0.000 2.191 189 L HA -0.165 4.173 4.340 -0.003 0.000 0.212 189 L C 2.426 179.247 176.870 -0.082 0.000 1.103 189 L CA 0.670 55.459 54.840 -0.085 0.000 0.769 189 L CB -0.490 41.510 42.059 -0.098 0.000 0.908 189 L HN 0.432 nan 8.230 nan 0.000 0.438 190 L N -0.620 120.534 121.223 -0.116 0.000 2.017 190 L HA -0.137 4.201 4.340 -0.003 0.000 0.208 190 L C 2.686 179.525 176.870 -0.050 0.000 1.073 190 L CA 1.522 56.305 54.840 -0.095 0.000 0.745 190 L CB -1.285 40.679 42.059 -0.158 0.000 0.894 190 L HN 0.308 nan 8.230 nan 0.000 0.432 191 G N 0.187 108.956 108.800 -0.052 0.000 2.422 191 G HA2 -0.257 3.702 3.960 -0.003 0.000 0.218 191 G HA3 -0.257 3.702 3.960 -0.003 0.000 0.218 191 G C 1.598 176.484 174.900 -0.024 0.000 1.146 191 G CA 0.579 45.661 45.100 -0.031 0.000 0.769 191 G HN 0.203 nan 8.290 nan 0.000 0.547 192 L N 1.003 122.209 121.223 -0.029 0.000 2.093 192 L HA 0.030 4.368 4.340 -0.003 0.000 0.208 192 L C 2.882 179.741 176.870 -0.019 0.000 1.085 192 L CA 2.393 57.219 54.840 -0.022 0.000 0.755 192 L CB -0.869 41.176 42.059 -0.023 0.000 0.904 192 L HN 0.168 nan 8.230 nan 0.000 0.435 193 T N -0.403 114.138 114.554 -0.022 0.000 2.708 193 T HA -0.138 4.210 4.350 -0.003 0.000 0.266 193 T C 1.909 176.601 174.700 -0.014 0.000 1.037 193 T CA 1.301 63.391 62.100 -0.016 0.000 1.146 193 T CB -0.116 68.745 68.868 -0.013 0.000 0.865 193 T HN 0.220 nan 8.240 nan 0.000 0.435 194 K N 0.771 121.163 120.400 -0.012 0.000 2.001 194 K HA -0.031 4.288 4.320 -0.003 0.000 0.208 194 K C 2.669 179.261 176.600 -0.013 0.000 1.048 194 K CA 1.282 57.563 56.287 -0.010 0.000 0.932 194 K CB -1.108 31.388 32.500 -0.005 0.000 0.715 194 K HN 0.261 nan 8.250 nan 0.000 0.437 195 T N 1.815 116.361 114.554 -0.012 0.000 2.746 195 T HA -0.047 4.301 4.350 -0.003 0.000 0.267 195 T C 1.970 176.663 174.700 -0.011 0.000 1.039 195 T CA 0.875 62.969 62.100 -0.011 0.000 1.142 195 T CB -0.073 68.789 68.868 -0.010 0.000 0.866 195 T HN 0.079 nan 8.240 nan 0.000 0.444 196 L N 0.408 121.624 121.223 -0.012 0.000 2.109 196 L HA 0.050 4.389 4.340 -0.003 0.000 0.207 196 L C 3.056 179.917 176.870 -0.015 0.000 1.086 196 L CA 1.094 55.926 54.840 -0.012 0.000 0.760 196 L CB -0.647 41.405 42.059 -0.012 0.000 0.910 196 L HN 0.265 nan 8.230 nan 0.000 0.437 197 A N 0.496 123.305 122.820 -0.018 0.000 1.902 197 A HA -0.169 4.150 4.320 -0.003 0.000 0.217 197 A C 2.195 179.764 177.584 -0.025 0.000 1.181 197 A CA 1.443 53.465 52.037 -0.024 0.000 0.623 197 A CB -0.535 18.447 19.000 -0.029 0.000 0.818 197 A HN 0.346 nan 8.150 nan 0.000 0.443 198 I N -0.658 119.899 120.570 -0.021 0.000 2.233 198 I HA -0.190 3.978 4.170 -0.003 0.000 0.243 198 I C 2.494 178.602 176.117 -0.014 0.000 1.093 198 I CA 1.186 62.475 61.300 -0.018 0.000 1.380 198 I CB -0.484 37.507 38.000 -0.015 0.000 1.067 198 I HN 0.369 nan 8.210 nan 0.000 0.413 199 E N 0.893 121.086 120.200 -0.012 0.000 2.085 199 E HA -0.179 4.170 4.350 -0.003 0.000 0.194 199 E C 2.074 178.669 176.600 -0.009 0.000 0.994 199 E CA 1.275 57.670 56.400 -0.009 0.000 0.801 199 E CB -0.072 29.623 29.700 -0.007 0.000 0.743 199 E HN 0.520 nan 8.360 nan 0.000 0.453 200 L N -0.094 121.123 121.223 -0.011 0.000 2.607 200 L HA 0.187 4.525 4.340 -0.003 0.000 0.228 200 L C 2.201 179.064 176.870 -0.012 0.000 1.123 200 L CA -0.094 54.740 54.840 -0.010 0.000 0.890 200 L CB -0.048 42.004 42.059 -0.011 0.000 1.103 200 L HN 0.012 nan 8.230 nan 0.000 0.468 201 A N 1.382 124.193 122.820 -0.015 0.000 1.902 201 A HA -0.084 4.234 4.320 -0.003 0.000 0.217 201 A C -0.050 177.529 177.584 -0.008 0.000 1.181 201 A CA 1.378 53.406 52.037 -0.016 0.000 0.623 201 A CB -1.499 17.488 19.000 -0.021 0.000 0.818 201 A HN 0.266 nan 8.150 nan 0.000 0.443 202 P HA -0.123 nan 4.420 nan 0.000 0.219 202 P C 0.953 178.253 177.300 -0.001 0.000 1.146 202 P CA 0.984 64.083 63.100 -0.002 0.000 0.808 202 P CB -0.084 31.615 31.700 -0.001 0.000 0.779 203 R N -1.368 119.130 120.500 -0.003 0.000 2.320 203 R HA 0.100 4.438 4.340 -0.003 0.000 0.211 203 R C 0.337 176.635 176.300 -0.004 0.000 0.931 203 R CA 0.026 56.125 56.100 -0.003 0.000 1.071 203 R CB -0.842 29.456 30.300 -0.003 0.000 1.025 203 R HN 0.045 nan 8.270 nan 0.000 0.495 204 N N 0.722 119.420 118.700 -0.004 0.000 2.725 204 N HA -0.189 4.549 4.740 -0.003 0.000 0.249 204 N C -1.154 174.349 175.510 -0.011 0.000 1.103 204 N CA 0.610 53.657 53.050 -0.005 0.000 0.707 204 N CB -0.967 37.519 38.487 -0.002 0.000 1.043 204 N HN 0.272 nan 8.380 nan 0.000 0.553 205 I N 0.943 121.505 120.570 -0.014 0.000 2.339 205 I HA 0.272 4.441 4.170 -0.003 0.000 0.290 205 I C 0.714 176.816 176.117 -0.024 0.000 0.994 205 I CA -0.628 60.661 61.300 -0.018 0.000 1.191 205 I CB 1.226 39.217 38.000 -0.014 0.000 1.343 205 I HN -0.013 nan 8.210 nan 0.000 0.458 206 R N 4.974 125.455 120.500 -0.031 0.000 2.404 206 R HA 0.663 5.002 4.340 -0.003 0.000 0.291 206 R C -1.133 175.146 176.300 -0.034 0.000 1.025 206 R CA -0.663 55.413 56.100 -0.039 0.000 0.991 206 R CB 1.797 32.066 30.300 -0.051 0.000 1.053 206 R HN 0.333 nan 8.270 nan 0.000 0.479 207 V N 3.755 123.650 119.914 -0.033 0.000 2.482 207 V HA 0.361 4.480 4.120 -0.003 0.000 0.295 207 V C -0.504 175.576 176.094 -0.022 0.000 1.026 207 V CA -0.904 61.381 62.300 -0.025 0.000 0.856 207 V CB 1.504 33.315 31.823 -0.021 0.000 1.001 207 V HN 0.798 nan 8.190 nan 0.000 0.424 208 N N 1.831 120.521 118.700 -0.017 0.000 2.629 208 N HA 0.660 5.398 4.740 -0.003 0.000 0.279 208 N C -1.442 174.069 175.510 0.002 0.000 1.344 208 N CA -0.369 52.678 53.050 -0.005 0.000 0.789 208 N CB 2.404 40.891 38.487 -0.001 0.000 1.508 208 N HN 0.683 nan 8.380 nan 0.000 0.516 209 C N 1.100 120.409 119.300 0.015 0.000 2.609 209 C HA 0.613 5.071 4.460 -0.003 0.000 0.313 209 C C -1.038 173.971 174.990 0.032 0.000 1.175 209 C CA -0.729 58.298 59.018 0.016 0.000 1.434 209 C CB 0.109 27.857 27.740 0.013 0.000 2.005 209 C HN 0.661 nan 8.230 nan 0.000 0.471 210 L N 5.953 127.189 121.223 0.021 0.000 2.275 210 L HA 0.759 5.098 4.340 -0.003 0.000 0.288 210 L C 0.160 177.050 176.870 0.032 0.000 1.046 210 L CA 0.182 55.039 54.840 0.028 0.000 0.805 210 L CB 1.313 43.380 42.059 0.013 0.000 1.193 210 L HN 0.879 nan 8.230 nan 0.000 0.426 211 A N 7.012 129.871 122.820 0.064 0.000 2.644 211 A HA 0.721 5.039 4.320 -0.003 0.000 0.343 211 A C -2.634 174.995 177.584 0.076 0.000 1.324 211 A CA -1.400 50.692 52.037 0.091 0.000 0.846 211 A CB -0.296 18.835 19.000 0.217 0.000 1.128 211 A HN 0.586 nan 8.150 nan 0.000 0.484 212 P HA 0.342 nan 4.420 nan 0.000 0.275 212 P C 0.883 178.213 177.300 0.050 0.000 1.228 212 P CA 0.152 63.271 63.100 0.032 0.000 0.786 212 P CB 1.270 32.975 31.700 0.008 0.000 0.927 213 G N 1.569 110.391 108.800 0.038 0.000 2.624 213 G HA2 0.279 4.238 3.960 -0.003 0.000 0.217 213 G HA3 0.279 4.238 3.960 -0.003 0.000 0.217 213 G C -0.740 174.181 174.900 0.035 0.000 1.506 213 G CA -0.341 44.785 45.100 0.043 0.000 1.072 213 G HN 0.493 nan 8.290 nan 0.000 0.568 214 L N 0.934 122.173 121.223 0.026 0.000 2.385 214 L HA 0.370 4.708 4.340 -0.003 0.000 0.281 214 L C -0.580 176.271 176.870 -0.031 0.000 1.106 214 L CA -0.437 54.416 54.840 0.022 0.000 0.856 214 L CB 0.018 42.096 42.059 0.032 0.000 1.186 214 L HN 0.092 nan 8.230 nan 0.000 0.453 215 I N 4.888 125.441 120.570 -0.029 0.000 2.441 215 I HA 0.294 4.462 4.170 -0.003 0.000 0.295 215 I C 0.340 176.362 176.117 -0.158 0.000 0.994 215 I CA -0.748 60.500 61.300 -0.088 0.000 1.144 215 I CB 1.477 39.453 38.000 -0.040 0.000 1.314 215 I HN 0.507 nan 8.210 nan 0.000 0.445 216 K N 4.868 125.042 120.400 -0.376 0.000 2.228 216 K HA 0.292 4.611 4.320 -0.003 0.000 0.284 216 K C 0.061 176.548 176.600 -0.189 0.000 1.088 216 K CA 0.014 55.836 56.287 -0.775 0.000 0.941 216 K CB 0.232 32.043 32.500 -1.148 0.000 1.158 216 K HN 0.847 nan 8.250 nan 0.000 0.438 217 T N -2.437 112.285 114.554 0.280 0.000 2.812 217 T HA 0.189 4.537 4.350 -0.003 0.000 0.294 217 T C 1.073 176.065 174.700 0.487 0.000 1.159 217 T CA -0.854 61.452 62.100 0.343 0.000 1.008 217 T CB 1.420 70.410 68.868 0.203 0.000 1.289 217 T HN 0.134 nan 8.240 nan 0.000 0.514 218 S N -0.283 115.584 115.700 0.279 0.000 2.368 218 S HA -0.020 4.448 4.470 -0.003 0.000 0.225 218 S C 1.439 176.107 174.600 0.113 0.000 1.030 218 S CA 1.157 59.443 58.200 0.143 0.000 0.999 218 S CB -0.835 62.411 63.200 0.078 0.000 0.844 218 S HN 0.579 nan 8.310 nan 0.000 0.459 219 F N 2.815 122.774 119.950 0.015 0.000 2.115 219 F HA -0.238 4.287 4.527 -0.003 0.000 0.300 219 F C 2.403 178.164 175.800 -0.065 0.000 1.092 219 F CA 1.669 59.641 58.000 -0.047 0.000 1.245 219 F CB -0.215 38.766 39.000 -0.031 0.000 0.995 219 F HN 0.298 nan 8.300 nan 0.000 0.481 220 S N -0.784 115.066 115.700 0.249 0.000 2.540 220 S HA 0.228 4.696 4.470 -0.003 0.000 0.218 220 S C 2.019 176.651 174.600 0.053 0.000 0.977 220 S CA 0.182 58.503 58.200 0.201 0.000 0.918 220 S CB -0.445 62.986 63.200 0.385 0.000 0.806 220 S HN 0.428 nan 8.310 nan 0.000 0.496 221 R N 2.081 122.453 120.500 -0.214 0.000 2.119 221 R HA -0.005 4.334 4.340 -0.003 0.000 0.246 221 R C 2.154 178.049 176.300 -0.675 0.000 1.146 221 R CA 1.991 57.553 56.100 -0.896 0.000 0.962 221 R CB -1.694 28.219 30.300 -0.646 0.000 0.863 221 R HN 0.658 nan 8.270 nan 0.000 0.442 222 M N 0.338 119.734 119.600 -0.340 0.000 2.143 222 M HA -0.121 4.358 4.480 -0.003 0.000 0.258 222 M C 1.759 177.976 176.300 -0.139 0.000 1.071 222 M CA 1.955 57.132 55.300 -0.206 0.000 1.088 222 M CB -0.217 32.316 32.600 -0.112 0.000 1.360 222 M HN 0.437 nan 8.290 nan 0.000 0.404 223 L N -0.586 120.594 121.223 -0.072 0.000 2.591 223 L HA -0.021 4.317 4.340 -0.003 0.000 0.228 223 L C 1.266 178.242 176.870 0.177 0.000 1.133 223 L CA 0.032 54.912 54.840 0.067 0.000 0.880 223 L CB -0.410 41.725 42.059 0.128 0.000 1.033 223 L HN 0.638 nan 8.230 nan 0.000 0.450 224 W N -0.918 120.375 121.300 -0.012 0.000 1.737 224 W HA 0.210 4.869 4.660 -0.002 0.000 0.262 224 W C 1.289 177.802 176.519 -0.009 0.000 0.852 224 W CA -0.338 57.003 57.345 -0.008 0.000 1.462 224 W CB -1.027 28.431 29.460 -0.003 0.000 1.005 224 W HN 0.109 nan 8.180 nan 0.000 0.472 225 M N 1.397 120.829 119.600 -0.280 0.000 2.193 225 M HA 0.163 4.641 4.480 -0.003 0.000 0.265 225 M C 0.355 176.604 176.300 -0.085 0.000 1.071 225 M CA 2.172 57.294 55.300 -0.296 0.000 1.140 225 M CB -1.269 31.125 32.600 -0.343 0.000 1.369 225 M HN -0.103 nan 8.290 nan 0.000 0.423 226 D N 1.499 121.871 120.400 -0.047 0.000 2.277 226 D HA 0.513 5.151 4.640 -0.003 0.000 0.249 226 D C 1.277 177.601 176.300 0.040 0.000 1.134 226 D CA 0.290 54.286 54.000 -0.007 0.000 0.863 226 D CB 1.020 41.809 40.800 -0.019 0.000 1.143 226 D HN 0.495 nan 8.370 nan 0.000 0.458 227 K N 0.105 120.534 120.400 0.048 0.000 2.211 227 K HA 0.058 4.376 4.320 -0.003 0.000 0.204 227 K C 2.293 178.922 176.600 0.049 0.000 1.047 227 K CA 2.176 58.500 56.287 0.063 0.000 0.935 227 K CB -1.256 31.274 32.500 0.050 0.000 0.728 227 K HN 0.877 nan 8.250 nan 0.000 0.452 228 E N 1.125 121.344 120.200 0.032 0.000 2.150 228 E HA -0.132 4.216 4.350 -0.003 0.000 0.193 228 E C 2.094 178.712 176.600 0.031 0.000 0.985 228 E CA 1.742 58.157 56.400 0.025 0.000 0.814 228 E CB -0.399 29.309 29.700 0.013 0.000 0.752 228 E HN 0.627 nan 8.360 nan 0.000 0.466 229 K N 0.563 120.983 120.400 0.034 0.000 2.103 229 K HA -0.061 4.257 4.320 -0.003 0.000 0.204 229 K C 2.090 178.735 176.600 0.075 0.000 1.052 229 K CA 1.597 57.909 56.287 0.042 0.000 0.945 229 K CB -0.066 32.449 32.500 0.025 0.000 0.722 229 K HN 0.518 nan 8.250 nan 0.000 0.443 230 E N 0.240 120.500 120.200 0.101 0.000 2.031 230 E HA -0.193 4.156 4.350 -0.003 0.000 0.193 230 E C 1.428 178.072 176.600 0.074 0.000 0.994 230 E CA 1.269 57.742 56.400 0.122 0.000 0.800 230 E CB 0.018 29.804 29.700 0.143 0.000 0.752 230 E HN 0.259 nan 8.360 nan 0.000 0.447 231 E N 0.324 120.557 120.200 0.055 0.000 2.150 231 E HA -0.138 4.210 4.350 -0.003 0.000 0.193 231 E C 2.081 178.703 176.600 0.037 0.000 0.985 231 E CA 0.758 57.181 56.400 0.038 0.000 0.814 231 E CB -0.332 29.386 29.700 0.030 0.000 0.752 231 E HN 0.141 nan 8.360 nan 0.000 0.466 232 S N 0.226 115.951 115.700 0.041 0.000 2.348 232 S HA -0.126 4.343 4.470 -0.003 0.000 0.221 232 S C 1.892 176.520 174.600 0.047 0.000 1.033 232 S CA 0.975 59.199 58.200 0.039 0.000 1.010 232 S CB 0.023 63.245 63.200 0.037 0.000 0.891 232 S HN 0.065 nan 8.310 nan 0.000 0.442 233 M N 1.296 120.931 119.600 0.059 0.000 2.108 233 M HA -0.047 4.431 4.480 -0.003 0.000 0.261 233 M C 1.978 178.308 176.300 0.050 0.000 1.066 233 M CA 1.556 56.895 55.300 0.065 0.000 1.107 233 M CB -1.359 31.293 32.600 0.087 0.000 1.356 233 M HN 0.297 nan 8.290 nan 0.000 0.406 234 K N -0.278 120.147 120.400 0.042 0.000 2.063 234 K HA -0.176 4.142 4.320 -0.003 0.000 0.208 234 K C 2.107 178.722 176.600 0.025 0.000 1.048 234 K CA 1.153 57.456 56.287 0.027 0.000 0.928 234 K CB -0.152 32.359 32.500 0.020 0.000 0.713 234 K HN 0.302 nan 8.250 nan 0.000 0.442 235 E N 0.269 120.486 120.200 0.028 0.000 2.107 235 E HA -0.113 4.235 4.350 -0.003 0.000 0.191 235 E C 1.748 178.366 176.600 0.030 0.000 0.982 235 E CA 1.140 57.555 56.400 0.025 0.000 0.809 235 E CB 0.158 29.873 29.700 0.024 0.000 0.756 235 E HN 0.216 nan 8.360 nan 0.000 0.459 236 T N 1.207 115.784 114.554 0.038 0.000 2.777 236 T HA -0.048 4.300 4.350 -0.003 0.000 0.266 236 T C 1.830 176.557 174.700 0.044 0.000 1.040 236 T CA 0.788 62.915 62.100 0.045 0.000 1.141 236 T CB -0.009 68.894 68.868 0.057 0.000 0.868 236 T HN 0.140 nan 8.240 nan 0.000 0.444 237 L N 0.183 121.431 121.223 0.041 0.000 2.558 237 L HA 0.284 4.622 4.340 -0.003 0.000 0.225 237 L C 0.513 177.398 176.870 0.026 0.000 1.128 237 L CA 0.059 54.922 54.840 0.038 0.000 0.868 237 L CB -0.139 41.944 42.059 0.040 0.000 1.006 237 L HN 0.177 nan 8.230 nan 0.000 0.454 238 R N 0.942 121.455 120.500 0.021 0.000 3.422 238 R HA -0.165 4.173 4.340 -0.003 0.000 0.267 238 R C -0.318 175.986 176.300 0.007 0.000 1.074 238 R CA 0.665 56.773 56.100 0.013 0.000 0.718 238 R CB -2.466 27.841 30.300 0.012 0.000 1.157 238 R HN 0.502 nan 8.270 nan 0.000 0.440 239 I N -4.018 116.556 120.570 0.007 0.000 2.910 239 I HA 0.432 4.601 4.170 -0.003 0.000 0.310 239 I C 1.046 177.161 176.117 -0.003 0.000 1.043 239 I CA -1.321 59.978 61.300 -0.001 0.000 1.053 239 I CB 1.906 39.904 38.000 -0.003 0.000 1.242 239 I HN -0.088 nan 8.210 nan 0.000 0.452 240 R N 1.203 121.698 120.500 -0.010 0.000 2.265 240 R HA 0.246 4.584 4.340 -0.003 0.000 0.194 240 R C -0.023 176.267 176.300 -0.016 0.000 0.931 240 R CA 0.189 56.282 56.100 -0.011 0.000 1.032 240 R CB 0.293 30.585 30.300 -0.013 0.000 0.980 240 R HN 0.703 nan 8.270 nan 0.000 0.497 241 R N -0.665 119.820 120.500 -0.024 0.000 2.692 241 R HA 0.284 4.623 4.340 -0.003 0.000 0.269 241 R C -1.549 174.721 176.300 -0.051 0.000 1.030 241 R CA -0.946 55.131 56.100 -0.038 0.000 0.882 241 R CB 0.672 30.946 30.300 -0.044 0.000 1.250 241 R HN -0.230 nan 8.270 nan 0.000 0.465 242 L N 1.244 122.420 121.223 -0.080 0.000 2.436 242 L HA 0.453 4.792 4.340 -0.003 0.000 0.265 242 L C 1.110 177.905 176.870 -0.124 0.000 1.168 242 L CA 0.735 55.506 54.840 -0.115 0.000 0.815 242 L CB 1.099 43.038 42.059 -0.199 0.000 1.109 242 L HN 0.892 nan 8.230 nan 0.000 0.462 243 G N 0.815 109.546 108.800 -0.115 0.000 2.572 243 G HA2 0.416 4.374 3.960 -0.003 0.000 0.261 243 G HA3 0.416 4.374 3.960 -0.003 0.000 0.261 243 G C -0.409 174.410 174.900 -0.136 0.000 1.197 243 G CA -0.430 44.611 45.100 -0.099 0.000 0.870 243 G HN 0.504 nan 8.290 nan 0.000 0.548 244 E N 0.733 120.872 120.200 -0.101 0.000 2.235 244 E HA 0.235 4.583 4.350 -0.003 0.000 0.265 244 E C -1.637 174.929 176.600 -0.056 0.000 0.940 244 E CA -1.829 54.514 56.400 -0.096 0.000 0.819 244 E CB 1.908 31.563 29.700 -0.076 0.000 1.206 244 E HN 0.064 nan 8.360 nan 0.000 0.409 245 P HA -0.214 nan 4.420 nan 0.000 0.216 245 P C 1.125 178.421 177.300 -0.006 0.000 1.157 245 P CA 1.516 64.615 63.100 -0.003 0.000 0.880 245 P CB 0.328 32.050 31.700 0.037 0.000 0.791 246 E N -0.649 119.546 120.200 -0.007 0.000 2.333 246 E HA -0.197 4.151 4.350 -0.003 0.000 0.198 246 E C 1.088 177.676 176.600 -0.021 0.000 1.007 246 E CA 0.725 57.117 56.400 -0.014 0.000 0.845 246 E CB -0.398 29.294 29.700 -0.013 0.000 0.766 246 E HN 0.191 nan 8.360 nan 0.000 0.507 247 D N -0.442 119.942 120.400 -0.026 0.000 2.309 247 D HA -0.117 4.521 4.640 -0.003 0.000 0.212 247 D C 1.260 177.547 176.300 -0.021 0.000 0.968 247 D CA 0.656 54.639 54.000 -0.028 0.000 0.882 247 D CB -0.006 40.773 40.800 -0.035 0.000 0.918 247 D HN 0.319 nan 8.370 nan 0.000 0.503 248 C N 0.054 119.344 119.300 -0.017 0.000 2.735 248 C HA 0.363 4.822 4.460 -0.003 0.000 0.271 248 C C 2.605 177.592 174.990 -0.006 0.000 1.281 248 C CA -0.074 58.938 59.018 -0.010 0.000 1.719 248 C CB -0.353 27.380 27.740 -0.011 0.000 2.024 248 C HN 0.308 nan 8.230 nan 0.000 0.566 249 A N 1.401 124.214 122.820 -0.011 0.000 1.897 249 A HA 0.150 4.469 4.320 -0.003 0.000 0.215 249 A C 2.345 179.929 177.584 0.001 0.000 1.181 249 A CA 1.927 53.956 52.037 -0.014 0.000 0.620 249 A CB -1.108 17.875 19.000 -0.028 0.000 0.821 249 A HN 0.494 nan 8.150 nan 0.000 0.443 250 G N -0.053 108.749 108.800 0.002 0.000 2.418 250 G HA2 -0.164 3.794 3.960 -0.003 0.000 0.217 250 G HA3 -0.164 3.794 3.960 -0.003 0.000 0.217 250 G C 1.475 176.410 174.900 0.059 0.000 1.158 250 G CA 1.243 46.353 45.100 0.016 0.000 0.771 250 G HN 0.457 nan 8.290 nan 0.000 0.545 251 I N 0.582 121.180 120.570 0.048 0.000 2.286 251 I HA -0.046 4.123 4.170 -0.003 0.000 0.245 251 I C 2.703 178.904 176.117 0.140 0.000 1.104 251 I CA 0.808 62.167 61.300 0.099 0.000 1.397 251 I CB -0.147 37.883 38.000 0.051 0.000 1.072 251 I HN 0.037 nan 8.210 nan 0.000 0.417 252 V N -0.282 119.675 119.914 0.071 0.000 2.307 252 V HA -0.254 3.865 4.120 -0.003 0.000 0.245 252 V C 2.664 178.781 176.094 0.038 0.000 1.045 252 V CA 2.013 64.340 62.300 0.044 0.000 1.024 252 V CB -1.008 30.823 31.823 0.012 0.000 0.651 252 V HN 0.571 nan 8.190 nan 0.000 0.449 253 S N -0.522 115.204 115.700 0.042 0.000 2.383 253 S HA -0.228 4.240 4.470 -0.003 0.000 0.229 253 S C 1.909 176.542 174.600 0.055 0.000 1.030 253 S CA 1.943 60.160 58.200 0.029 0.000 1.002 253 S CB -0.457 62.757 63.200 0.022 0.000 0.829 253 S HN 0.594 nan 8.310 nan 0.000 0.467 254 F N 1.890 121.826 119.950 -0.024 0.000 2.146 254 F HA 0.090 4.616 4.527 -0.001 0.000 0.298 254 F C 1.743 177.535 175.800 -0.013 0.000 1.096 254 F CA 1.367 59.356 58.000 -0.018 0.000 1.275 254 F CB -0.404 38.587 39.000 -0.015 0.000 1.008 254 F HN 0.179 nan 8.300 nan 0.000 0.480 255 L N -0.575 120.583 121.223 -0.108 0.000 2.141 255 L HA -0.245 4.093 4.340 -0.003 0.000 0.209 255 L C 2.310 179.068 176.870 -0.187 0.000 1.094 255 L CA 0.916 55.643 54.840 -0.188 0.000 0.763 255 L CB -0.924 41.129 42.059 -0.010 0.000 0.908 255 L HN 0.247 nan 8.230 nan 0.000 0.437 256 C N -0.412 118.814 119.300 -0.124 0.000 2.539 256 C HA 0.021 4.479 4.460 -0.003 0.000 0.271 256 C C 1.735 176.649 174.990 -0.127 0.000 1.412 256 C CA -0.036 58.922 59.018 -0.101 0.000 1.729 256 C CB -1.520 26.182 27.740 -0.063 0.000 1.739 256 C HN 0.547 nan 8.230 nan 0.000 0.570 257 S N 0.136 115.718 115.700 -0.198 0.000 2.690 257 S HA 0.350 4.818 4.470 -0.003 0.000 0.291 257 S C 0.597 175.075 174.600 -0.204 0.000 1.138 257 S CA -0.331 57.761 58.200 -0.180 0.000 1.013 257 S CB 0.949 64.050 63.200 -0.164 0.000 1.053 257 S HN 0.265 nan 8.310 nan 0.000 0.539 258 E N 0.535 120.658 120.200 -0.130 0.000 2.418 258 E HA -0.073 4.275 4.350 -0.003 0.000 0.197 258 E C 0.690 177.226 176.600 -0.107 0.000 1.026 258 E CA 0.517 56.857 56.400 -0.100 0.000 0.862 258 E CB -0.319 29.347 29.700 -0.056 0.000 0.799 258 E HN 0.754 nan 8.360 nan 0.000 0.518 259 D N 0.550 120.867 120.400 -0.139 0.000 2.310 259 D HA -0.070 4.568 4.640 -0.003 0.000 0.212 259 D C 0.864 177.040 176.300 -0.207 0.000 0.965 259 D CA 0.644 54.586 54.000 -0.096 0.000 0.879 259 D CB 0.121 40.933 40.800 0.021 0.000 0.921 259 D HN 0.096 nan 8.370 nan 0.000 0.510 260 A N -0.395 122.156 122.820 -0.448 0.000 2.577 260 A HA 0.205 4.523 4.320 -0.003 0.000 0.280 260 A C 1.778 179.277 177.584 -0.142 0.000 1.331 260 A CA 0.353 52.144 52.037 -0.410 0.000 0.935 260 A CB -0.380 18.178 19.000 -0.736 0.000 1.082 260 A HN 0.144 nan 8.150 nan 0.000 0.525 261 S N -1.445 114.223 115.700 -0.054 0.000 2.474 261 S HA -0.139 4.330 4.470 -0.003 0.000 0.235 261 S C 1.167 175.832 174.600 0.108 0.000 0.997 261 S CA 1.050 59.256 58.200 0.010 0.000 0.949 261 S CB -0.508 62.707 63.200 0.025 0.000 0.766 261 S HN 0.565 nan 8.310 nan 0.000 0.517 262 Y N 1.641 121.921 120.300 -0.033 0.000 2.571 262 Y HA 0.531 5.079 4.550 -0.003 0.000 0.275 262 Y C -0.088 175.812 175.900 0.000 0.000 1.179 262 Y CA -1.607 56.487 58.100 -0.010 0.000 1.242 262 Y CB 0.124 38.586 38.460 0.004 0.000 1.126 262 Y HN 0.223 nan 8.280 nan 0.000 0.524 263 I N 0.722 121.272 120.570 -0.033 0.000 2.382 263 I HA 0.323 4.491 4.170 -0.003 0.000 0.285 263 I C -0.104 175.966 176.117 -0.079 0.000 1.007 263 I CA -0.371 60.896 61.300 -0.056 0.000 1.142 263 I CB 1.530 39.541 38.000 0.019 0.000 1.289 263 I HN -0.114 nan 8.210 nan 0.000 0.453 264 T N 3.254 117.747 114.554 -0.102 0.000 2.894 264 T HA 0.567 4.916 4.350 -0.003 0.000 0.309 264 T C 0.388 175.049 174.700 -0.065 0.000 1.208 264 T CA 0.363 62.417 62.100 -0.077 0.000 1.016 264 T CB 1.644 70.462 68.868 -0.084 0.000 1.192 264 T HN 0.956 nan 8.240 nan 0.000 0.491 265 G N 2.237 111.013 108.800 -0.040 0.000 2.160 265 G HA2 -0.162 3.796 3.960 -0.003 0.000 0.251 265 G HA3 -0.162 3.796 3.960 -0.003 0.000 0.251 265 G C -0.232 174.663 174.900 -0.009 0.000 1.008 265 G CA 0.688 45.772 45.100 -0.026 0.000 0.724 265 G HN 0.827 nan 8.290 nan 0.000 0.514 266 E N 0.356 120.555 120.200 -0.001 0.000 2.187 266 E HA 0.673 5.021 4.350 -0.003 0.000 0.268 266 E C -0.055 176.568 176.600 0.039 0.000 0.896 266 E CA -0.379 56.032 56.400 0.020 0.000 0.766 266 E CB 1.076 30.787 29.700 0.019 0.000 1.142 266 E HN 0.051 nan 8.360 nan 0.000 0.408 267 T N 3.526 118.120 114.554 0.067 0.000 2.749 267 T HA 0.409 4.757 4.350 -0.003 0.000 0.287 267 T C -0.729 174.022 174.700 0.085 0.000 0.970 267 T CA -0.550 61.608 62.100 0.097 0.000 0.980 267 T CB 0.741 69.717 68.868 0.180 0.000 0.924 267 T HN 0.246 nan 8.240 nan 0.000 0.456 268 V N 4.708 124.664 119.914 0.070 0.000 2.370 268 V HA 0.324 4.442 4.120 -0.003 0.000 0.283 268 V C 0.223 176.347 176.094 0.050 0.000 1.023 268 V CA -0.823 61.506 62.300 0.048 0.000 0.857 268 V CB 1.523 33.374 31.823 0.046 0.000 0.985 268 V HN 0.657 nan 8.190 nan 0.000 0.443 269 V N 5.903 125.831 119.914 0.024 0.000 2.461 269 V HA 0.267 4.385 4.120 -0.003 0.000 0.275 269 V C 0.161 176.258 176.094 0.006 0.000 1.047 269 V CA -0.247 62.069 62.300 0.025 0.000 0.955 269 V CB 1.692 33.498 31.823 -0.029 0.000 0.988 269 V HN 0.638 nan 8.190 nan 0.000 0.471 270 V N 4.837 124.760 119.914 0.015 0.000 2.235 270 V HA 0.495 4.613 4.120 -0.003 0.000 0.266 270 V C 0.960 177.055 176.094 0.001 0.000 1.055 270 V CA 0.230 62.530 62.300 0.000 0.000 0.844 270 V CB 0.838 32.660 31.823 -0.001 0.000 1.097 270 V HN 0.994 nan 8.190 nan 0.000 0.453 271 G N 1.066 109.864 108.800 -0.004 0.000 3.695 271 G HA2 0.448 4.407 3.960 -0.003 0.000 0.277 271 G HA3 0.448 4.407 3.960 -0.003 0.000 0.277 271 G C 1.071 175.966 174.900 -0.009 0.000 1.001 271 G CA 0.301 45.401 45.100 0.001 0.000 0.837 271 G HN 1.120 nan 8.290 nan 0.000 0.492 272 G N -0.217 108.573 108.800 -0.018 0.000 2.225 272 G HA2 0.178 4.137 3.960 -0.003 0.000 0.267 272 G HA3 0.178 4.137 3.960 -0.003 0.000 0.267 272 G C 1.315 176.204 174.900 -0.018 0.000 1.024 272 G CA 1.258 46.346 45.100 -0.021 0.000 0.784 272 G HN 1.916 nan 8.290 nan 0.000 0.507 273 G N -2.442 106.346 108.800 -0.020 0.000 2.213 273 G HA2 -0.009 3.950 3.960 -0.003 0.000 0.226 273 G HA3 -0.009 3.950 3.960 -0.003 0.000 0.226 273 G C 0.712 175.603 174.900 -0.015 0.000 0.992 273 G CA 1.087 46.175 45.100 -0.020 0.000 0.632 273 G HN 1.892 nan 8.290 nan 0.000 0.511 274 T N 2.860 117.410 114.554 -0.007 0.000 2.946 274 T HA 0.448 4.796 4.350 -0.003 0.000 0.311 274 T C -1.721 172.976 174.700 -0.005 0.000 1.063 274 T CA -0.136 61.966 62.100 0.004 0.000 1.139 274 T CB 0.494 69.373 68.868 0.019 0.000 0.994 274 T HN 0.138 nan 8.240 nan 0.000 0.547 275 P HA 0.157 nan 4.420 nan 0.000 0.267 275 P C -0.139 177.147 177.300 -0.024 0.000 1.200 275 P CA -0.133 62.958 63.100 -0.014 0.000 0.772 275 P CB 0.781 32.484 31.700 0.006 0.000 0.855 276 S N 1.759 117.404 115.700 -0.092 0.000 4.640 276 S HA 0.407 4.876 4.470 -0.003 0.000 0.157 276 S C 0.030 174.453 174.600 -0.295 0.000 0.963 276 S CA -0.386 57.692 58.200 -0.203 0.000 1.235 276 S CB 0.600 63.584 63.200 -0.360 0.000 1.848 276 S HN 0.579 nan 8.310 nan 0.000 0.751 277 R N 0.911 121.183 120.500 -0.380 0.000 2.728 277 R HA 0.522 4.860 4.340 -0.003 0.000 0.274 277 R C -1.420 174.763 176.300 -0.195 0.000 1.032 277 R CA -0.729 55.208 56.100 -0.272 0.000 0.866 277 R CB -0.158 29.931 30.300 -0.350 0.000 1.263 277 R HN 0.497 nan 8.270 nan 0.000 0.475 278 L N 0.000 121.157 121.223 -0.109 0.000 2.949 278 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 278 L CA 0.000 54.794 54.840 -0.076 0.000 0.813 278 L CB 0.000 42.035 42.059 -0.040 0.000 0.961 278 L HN 0.000 nan 8.230 nan 0.000 0.502