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 1x9y_1_B DATA FIRST_RESID 41 DATA SEQUENCE KQLEINVKSD KVPQKVKDLA QQQFAGYAKA LDKQSNAKTG KYELGEAFKI DATA SEQUENCE YKFNGEEDNS YYYPVIKDGK IVYTLTLSPK NKDDLNKSKE DMNYSVKISN DATA SEQUENCE FIAKDLDQIK DKNSNITVLT DEKGFYFEED GKVRLVKATP LANNIKEKES DATA SEQUENCE AKTVSPQLKQ ELKTTVTPTK VXXXXXXXXX XXQYENTLKN FKIREQQFDN DATA SEQUENCE SWCAGFSMAA LLNATKNTDT YNAHDIMRTL YPEVSEQDLP NCATFPNQMI DATA SEQUENCE EYGKSQGRDI HYQEGVPSYN QVDQLTKDNV GIMILAQSVS QNPNDPHLGH DATA SEQUENCE ALAVVGNAKI NDQEKLIYWN PWDTELSIQD ADSSLLHLSF NRDYNWYGSM DATA SEQUENCE IGYLEVP 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 41 K HA 0.000 nan 4.320 nan 0.000 0.191 41 K C 0.000 176.588 176.600 -0.021 0.000 0.988 41 K CA 0.000 56.277 56.287 -0.016 0.000 0.838 41 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 42 Q N 0.328 120.114 119.800 -0.024 0.000 2.576 42 Q HA 0.456 4.795 4.340 -0.000 0.000 0.249 42 Q C -0.525 175.449 176.000 -0.044 0.000 1.041 42 Q CA -1.311 54.474 55.803 -0.030 0.000 0.928 42 Q CB 1.431 30.153 28.738 -0.027 0.000 1.302 42 Q HN 0.155 nan 8.270 nan 0.000 0.504 43 L N 1.077 122.266 121.223 -0.057 0.000 2.490 43 L HA 0.035 4.375 4.340 -0.000 0.000 0.274 43 L C -0.701 176.113 176.870 -0.092 0.000 1.201 43 L CA 1.210 55.999 54.840 -0.085 0.000 0.869 43 L CB 0.278 42.271 42.059 -0.109 0.000 1.123 43 L HN 0.476 nan 8.230 nan 0.000 0.484 44 E N 4.510 124.648 120.200 -0.105 0.000 2.312 44 E HA 0.546 4.896 4.350 -0.000 0.000 0.267 44 E C -1.214 175.303 176.600 -0.138 0.000 0.894 44 E CA -0.725 55.617 56.400 -0.097 0.000 0.773 44 E CB 2.083 31.744 29.700 -0.065 0.000 1.241 44 E HN 0.516 nan 8.360 nan 0.000 0.432 45 I N 2.413 122.909 120.570 -0.124 0.000 2.433 45 I HA 0.266 4.436 4.170 -0.000 0.000 0.292 45 I C -0.432 175.653 176.117 -0.053 0.000 1.001 45 I CA -1.013 60.201 61.300 -0.144 0.000 1.119 45 I CB 1.425 39.305 38.000 -0.201 0.000 1.289 45 I HN 0.300 nan 8.210 nan 0.000 0.438 46 N N 6.182 124.849 118.700 -0.055 0.000 2.497 46 N HA 0.369 5.109 4.740 -0.000 0.000 0.271 46 N C -0.494 175.034 175.510 0.030 0.000 1.142 46 N CA -0.036 52.993 53.050 -0.034 0.000 0.965 46 N CB 1.854 40.294 38.487 -0.078 0.000 1.077 46 N HN 0.438 nan 8.380 nan 0.000 0.462 47 V N -0.807 119.128 119.914 0.035 0.000 3.188 47 V HA 0.431 4.551 4.120 -0.000 0.000 0.305 47 V C 1.104 177.221 176.094 0.038 0.000 1.232 47 V CA -0.994 61.389 62.300 0.138 0.000 1.043 47 V CB 2.083 34.041 31.823 0.225 0.000 1.068 47 V HN 0.490 nan 8.190 nan 0.000 0.439 48 K N 1.719 122.183 120.400 0.106 0.000 2.026 48 K HA 0.161 4.481 4.320 -0.000 0.000 0.208 48 K C 0.860 177.501 176.600 0.067 0.000 1.048 48 K CA 2.076 58.394 56.287 0.051 0.000 0.929 48 K CB -0.193 32.393 32.500 0.144 0.000 0.713 48 K HN 1.143 nan 8.250 nan 0.000 0.439 49 S N -1.014 114.750 115.700 0.107 0.000 2.570 49 S HA 0.254 4.724 4.470 -0.000 0.000 0.270 49 S C -1.091 173.563 174.600 0.089 0.000 1.149 49 S CA -0.306 57.942 58.200 0.080 0.000 0.837 49 S CB 1.295 64.542 63.200 0.078 0.000 1.124 49 S HN 0.370 nan 8.310 nan 0.000 0.465 50 D N 1.072 121.510 120.400 0.063 0.000 2.349 50 D HA 0.194 4.834 4.640 -0.000 0.000 0.214 50 D C -0.002 176.327 176.300 0.049 0.000 1.063 50 D CA -0.039 53.995 54.000 0.057 0.000 0.847 50 D CB 0.146 40.968 40.800 0.037 0.000 0.933 50 D HN 0.154 nan 8.370 nan 0.000 0.513 51 K N 0.658 121.091 120.400 0.055 0.000 2.401 51 K HA 0.352 4.671 4.320 -0.000 0.000 0.278 51 K C -0.371 176.256 176.600 0.044 0.000 1.018 51 K CA -0.343 55.968 56.287 0.039 0.000 0.981 51 K CB 1.895 34.419 32.500 0.041 0.000 0.933 51 K HN -0.013 nan 8.250 nan 0.000 0.477 52 V N 4.358 124.252 119.914 -0.032 0.000 2.760 52 V HA 0.240 4.360 4.120 -0.000 0.000 0.309 52 V C -2.328 173.642 176.094 -0.206 0.000 1.077 52 V CA -2.054 60.142 62.300 -0.174 0.000 0.910 52 V CB 2.001 33.687 31.823 -0.228 0.000 1.008 52 V HN 0.612 nan 8.190 nan 0.000 0.424 53 P HA 0.092 nan 4.420 nan 0.000 0.264 53 P C 0.512 177.693 177.300 -0.199 0.000 1.193 53 P CA 0.069 63.049 63.100 -0.199 0.000 0.763 53 P CB 0.636 32.214 31.700 -0.204 0.000 0.810 54 Q N 4.448 124.180 119.800 -0.113 0.000 2.173 54 Q HA -0.265 4.075 4.340 -0.000 0.000 0.208 54 Q C 1.817 177.749 176.000 -0.113 0.000 0.989 54 Q CA 1.950 57.698 55.803 -0.092 0.000 0.872 54 Q CB -0.435 28.271 28.738 -0.053 0.000 0.909 54 Q HN 0.370 nan 8.270 nan 0.000 0.420 55 K N -1.099 119.232 120.400 -0.116 0.000 2.032 55 K HA -0.140 4.179 4.320 -0.000 0.000 0.209 55 K C 1.847 178.325 176.600 -0.203 0.000 1.048 55 K CA 1.649 57.870 56.287 -0.110 0.000 0.927 55 K CB -0.104 32.366 32.500 -0.050 0.000 0.712 55 K HN 0.176 nan 8.250 nan 0.000 0.441 56 V N 1.647 121.344 119.914 -0.362 0.000 2.307 56 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 56 V C 2.438 178.348 176.094 -0.306 0.000 1.045 56 V CA 1.968 63.968 62.300 -0.500 0.000 1.024 56 V CB -0.493 30.816 31.823 -0.858 0.000 0.651 56 V HN 0.427 nan 8.190 nan 0.000 0.449 57 K N 0.035 120.302 120.400 -0.221 0.000 2.044 57 K HA -0.273 4.046 4.320 -0.000 0.000 0.210 57 K C 1.825 178.325 176.600 -0.167 0.000 1.049 57 K CA 2.214 58.422 56.287 -0.132 0.000 0.927 57 K CB -0.298 32.156 32.500 -0.077 0.000 0.713 57 K HN 0.438 nan 8.250 nan 0.000 0.443 58 D N 1.005 121.324 120.400 -0.135 0.000 2.117 58 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 58 D C 2.052 178.284 176.300 -0.113 0.000 0.987 58 D CA 0.786 54.726 54.000 -0.100 0.000 0.829 58 D CB -0.177 40.581 40.800 -0.070 0.000 0.961 58 D HN 0.230 nan 8.370 nan 0.000 0.460 59 L N 0.722 121.859 121.223 -0.144 0.000 1.989 59 L HA -0.226 4.113 4.340 -0.000 0.000 0.211 59 L C 2.474 179.234 176.870 -0.184 0.000 1.071 59 L CA 1.428 56.185 54.840 -0.138 0.000 0.749 59 L CB -0.366 41.604 42.059 -0.148 0.000 0.890 59 L HN -0.011 nan 8.230 nan 0.000 0.431 60 A N -0.860 121.770 122.820 -0.315 0.000 1.892 60 A HA -0.335 3.985 4.320 -0.000 0.000 0.218 60 A C 2.101 179.556 177.584 -0.215 0.000 1.188 60 A CA 2.138 53.899 52.037 -0.460 0.000 0.631 60 A CB -0.643 17.671 19.000 -1.145 0.000 0.822 60 A HN 0.470 nan 8.150 nan 0.000 0.447 61 Q N -1.324 118.376 119.800 -0.168 0.000 2.084 61 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 61 Q C 2.240 178.335 176.000 0.159 0.000 0.978 61 Q CA 1.975 57.802 55.803 0.041 0.000 0.844 61 Q CB -0.227 28.501 28.738 -0.016 0.000 0.898 61 Q HN 0.649 nan 8.270 nan 0.000 0.426 62 Q N -0.927 118.892 119.800 0.033 0.000 2.167 62 Q HA -0.082 4.258 4.340 -0.000 0.000 0.202 62 Q C 1.435 177.437 176.000 0.004 0.000 0.970 62 Q CA 1.241 57.053 55.803 0.015 0.000 0.855 62 Q CB 0.314 29.046 28.738 -0.010 0.000 0.911 62 Q HN 0.344 nan 8.270 nan 0.000 0.438 63 Q N -1.786 118.016 119.800 0.003 0.000 2.391 63 Q HA 0.073 4.412 4.340 -0.000 0.000 0.243 63 Q C 1.847 177.842 176.000 -0.008 0.000 0.874 63 Q CA 0.254 56.061 55.803 0.006 0.000 0.950 63 Q CB -0.145 28.557 28.738 -0.060 0.000 1.103 63 Q HN 0.504 nan 8.270 nan 0.000 0.544 64 F N 1.599 121.466 119.950 -0.139 0.000 2.087 64 F HA -0.216 4.311 4.527 -0.000 0.000 0.299 64 F C 2.059 177.825 175.800 -0.057 0.000 1.100 64 F CA 1.622 59.554 58.000 -0.113 0.000 1.226 64 F CB -0.932 37.995 39.000 -0.121 0.000 0.983 64 F HN -0.015 nan 8.300 nan 0.000 0.479 65 A N 1.162 123.276 122.820 -1.175 0.000 1.883 65 A HA 0.016 4.336 4.320 -0.000 0.000 0.217 65 A C 2.560 179.918 177.584 -0.378 0.000 1.186 65 A CA 1.958 53.501 52.037 -0.824 0.000 0.624 65 A CB -1.810 16.760 19.000 -0.716 0.000 0.822 65 A HN 0.610 nan 8.150 nan 0.000 0.444 66 G N -1.842 106.834 108.800 -0.207 0.000 2.421 66 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.216 66 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.216 66 G C 1.481 176.337 174.900 -0.075 0.000 1.171 66 G CA 1.224 46.270 45.100 -0.091 0.000 0.775 66 G HN 0.506 nan 8.290 nan 0.000 0.543 67 Y N 1.340 121.530 120.300 -0.184 0.000 2.181 67 Y HA 0.037 4.587 4.550 -0.000 0.000 0.288 67 Y C 3.140 178.895 175.900 -0.242 0.000 1.146 67 Y CA 0.783 58.783 58.100 -0.165 0.000 1.164 67 Y CB -0.483 37.910 38.460 -0.112 0.000 0.982 67 Y HN 0.268 nan 8.280 nan 0.000 0.515 68 A N -0.000 122.721 122.820 -0.165 0.000 1.877 68 A HA -0.249 4.071 4.320 -0.000 0.000 0.216 68 A C 2.187 179.566 177.584 -0.340 0.000 1.186 68 A CA 2.113 53.938 52.037 -0.353 0.000 0.620 68 A CB -0.607 17.912 19.000 -0.802 0.000 0.822 68 A HN 0.292 nan 8.150 nan 0.000 0.443 69 K N 0.416 120.608 120.400 -0.347 0.000 2.057 69 K HA -0.010 4.310 4.320 -0.000 0.000 0.207 69 K C 1.940 178.520 176.600 -0.033 0.000 1.049 69 K CA 1.851 58.110 56.287 -0.046 0.000 0.931 69 K CB -0.728 31.789 32.500 0.028 0.000 0.714 69 K HN 0.326 nan 8.250 nan 0.000 0.440 70 A N 0.405 123.160 122.820 -0.107 0.000 1.902 70 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 70 A C 2.105 179.618 177.584 -0.118 0.000 1.181 70 A CA 1.566 53.531 52.037 -0.120 0.000 0.623 70 A CB -0.648 18.236 19.000 -0.194 0.000 0.818 70 A HN 0.355 nan 8.150 nan 0.000 0.443 71 L N -0.288 120.834 121.223 -0.168 0.000 2.156 71 L HA -0.061 4.278 4.340 -0.000 0.000 0.208 71 L C 1.517 178.363 176.870 -0.039 0.000 1.095 71 L CA 1.997 56.717 54.840 -0.201 0.000 0.770 71 L CB -0.588 41.168 42.059 -0.504 0.000 0.914 71 L HN 0.282 nan 8.230 nan 0.000 0.439 72 D N -0.299 120.147 120.400 0.077 0.000 2.117 72 D HA -0.215 4.425 4.640 -0.000 0.000 0.197 72 D C 2.109 178.477 176.300 0.115 0.000 0.987 72 D CA 1.088 55.214 54.000 0.210 0.000 0.829 72 D CB 0.127 41.104 40.800 0.294 0.000 0.961 72 D HN 0.345 nan 8.370 nan 0.000 0.460 73 K N 0.271 120.707 120.400 0.060 0.000 2.002 73 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 73 K C 2.062 178.673 176.600 0.017 0.000 1.048 73 K CA 1.050 57.356 56.287 0.032 0.000 0.930 73 K CB 0.182 32.683 32.500 0.002 0.000 0.714 73 K HN -0.058 nan 8.250 nan 0.000 0.438 74 Q N 0.538 120.334 119.800 -0.007 0.000 1.985 74 Q HA -0.132 4.208 4.340 -0.000 0.000 0.207 74 Q C 2.188 178.202 176.000 0.024 0.000 0.996 74 Q CA 1.812 57.608 55.803 -0.012 0.000 0.851 74 Q CB -0.729 27.982 28.738 -0.045 0.000 0.921 74 Q HN 0.222 nan 8.270 nan 0.000 0.418 75 S N 0.817 116.550 115.700 0.054 0.000 2.584 75 S HA -0.089 4.381 4.470 -0.000 0.000 0.240 75 S C 0.047 174.695 174.600 0.079 0.000 0.975 75 S CA 0.392 58.645 58.200 0.087 0.000 0.949 75 S CB -0.466 62.829 63.200 0.158 0.000 0.761 75 S HN 0.479 nan 8.310 nan 0.000 0.536 76 N N 0.180 118.918 118.700 0.064 0.000 2.756 76 N HA -0.168 4.572 4.740 -0.000 0.000 0.248 76 N C -0.576 174.974 175.510 0.067 0.000 1.062 76 N CA 0.220 53.303 53.050 0.054 0.000 0.696 76 N CB -0.887 37.624 38.487 0.040 0.000 0.946 76 N HN 0.457 nan 8.380 nan 0.000 0.548 77 A N 0.574 123.450 122.820 0.093 0.000 2.340 77 A HA 0.557 4.877 4.320 -0.000 0.000 0.331 77 A C 0.132 177.772 177.584 0.094 0.000 1.140 77 A CA -0.647 51.451 52.037 0.100 0.000 0.801 77 A CB 1.180 20.269 19.000 0.148 0.000 1.234 77 A HN 0.266 nan 8.150 nan 0.000 0.469 78 K N 1.487 121.928 120.400 0.069 0.000 2.339 78 K HA 0.326 4.645 4.320 -0.000 0.000 0.286 78 K C 0.156 176.792 176.600 0.060 0.000 1.050 78 K CA -0.148 56.170 56.287 0.052 0.000 0.956 78 K CB 0.325 32.840 32.500 0.025 0.000 0.990 78 K HN 0.768 nan 8.250 nan 0.000 0.475 79 T N 1.643 116.232 114.554 0.058 0.000 2.589 79 T HA 0.317 4.667 4.350 -0.000 0.000 0.342 79 T C 0.615 175.244 174.700 -0.119 0.000 1.044 79 T CA 0.095 62.215 62.100 0.033 0.000 1.020 79 T CB 0.658 69.551 68.868 0.042 0.000 1.070 79 T HN 0.891 nan 8.240 nan 0.000 0.524 80 G N -0.681 107.897 108.800 -0.370 0.000 2.348 80 G HA2 0.430 4.390 3.960 -0.000 0.000 0.296 80 G HA3 0.430 4.390 3.960 -0.000 0.000 0.296 80 G C -1.909 172.639 174.900 -0.587 0.000 1.258 80 G CA -1.029 43.846 45.100 -0.375 0.000 0.868 80 G HN 0.549 nan 8.290 nan 0.000 0.488 81 K N 0.626 120.811 120.400 -0.357 0.000 2.285 81 K HA 0.471 4.791 4.320 -0.000 0.000 0.286 81 K C -1.397 175.101 176.600 -0.170 0.000 1.072 81 K CA -0.151 55.998 56.287 -0.231 0.000 0.913 81 K CB 0.981 33.436 32.500 -0.075 0.000 1.067 81 K HN 0.371 nan 8.250 nan 0.000 0.479 82 Y N 1.578 121.957 120.300 0.132 0.000 2.342 82 Y HA 0.297 4.847 4.550 -0.000 0.000 0.334 82 Y C 0.295 176.430 175.900 0.391 0.000 1.067 82 Y CA -0.706 57.538 58.100 0.240 0.000 1.128 82 Y CB 1.318 39.904 38.460 0.210 0.000 1.200 82 Y HN 0.511 nan 8.280 nan 0.000 0.464 83 E N 2.052 122.577 120.200 0.542 0.000 2.408 83 E HA 0.467 4.817 4.350 -0.000 0.000 0.275 83 E C -1.573 175.004 176.600 -0.038 0.000 0.935 83 E CA -1.004 55.570 56.400 0.290 0.000 0.775 83 E CB 2.846 32.634 29.700 0.147 0.000 1.277 83 E HN 0.430 nan 8.360 nan 0.000 0.455 84 L N 2.023 122.967 121.223 -0.466 0.000 2.272 84 L HA 0.457 4.797 4.340 -0.000 0.000 0.289 84 L C 0.518 177.312 176.870 -0.126 0.000 1.032 84 L CA -0.324 54.215 54.840 -0.502 0.000 0.810 84 L CB 1.059 42.585 42.059 -0.889 0.000 1.205 84 L HN 0.699 nan 8.230 nan 0.000 0.422 85 G N 2.732 111.544 108.800 0.021 0.000 2.588 85 G HA2 0.118 4.078 3.960 -0.000 0.000 0.278 85 G HA3 0.118 4.078 3.960 -0.000 0.000 0.278 85 G C -0.453 174.521 174.900 0.122 0.000 1.307 85 G CA -0.412 44.732 45.100 0.074 0.000 1.016 85 G HN 0.651 nan 8.290 nan 0.000 0.503 86 E N -0.525 119.730 120.200 0.092 0.000 2.331 86 E HA 0.460 4.810 4.350 -0.000 0.000 0.272 86 E C 0.399 177.010 176.600 0.019 0.000 1.036 86 E CA -0.608 55.830 56.400 0.064 0.000 0.864 86 E CB 0.852 30.578 29.700 0.042 0.000 1.035 86 E HN 0.547 nan 8.360 nan 0.000 0.408 87 A N 4.030 126.704 122.820 -0.242 0.000 2.477 87 A HA 0.341 4.661 4.320 -0.000 0.000 0.246 87 A C -0.534 177.004 177.584 -0.076 0.000 1.078 87 A CA -0.202 51.526 52.037 -0.514 0.000 0.770 87 A CB -0.221 18.085 19.000 -1.156 0.000 1.011 87 A HN 0.529 nan 8.150 nan 0.000 0.494 88 F N 0.378 120.276 119.950 -0.088 0.000 2.594 88 F HA 0.897 5.424 4.527 -0.000 0.000 0.335 88 F C -0.209 175.630 175.800 0.065 0.000 1.058 88 F CA -1.427 56.574 58.000 0.001 0.000 0.981 88 F CB 1.289 40.288 39.000 -0.003 0.000 1.289 88 F HN 0.402 nan 8.300 nan 0.000 0.490 89 K N 0.891 121.401 120.400 0.183 0.000 2.350 89 K HA 0.721 5.041 4.320 -0.000 0.000 0.241 89 K C -1.294 175.278 176.600 -0.048 0.000 0.994 89 K CA -0.545 55.717 56.287 -0.043 0.000 0.839 89 K CB 2.561 34.952 32.500 -0.182 0.000 1.244 89 K HN 0.644 nan 8.250 nan 0.000 0.443 90 I N 1.490 121.896 120.570 -0.273 0.000 2.693 90 I HA 0.438 4.608 4.170 -0.000 0.000 0.303 90 I C -1.175 174.632 176.117 -0.516 0.000 1.025 90 I CA -0.961 60.237 61.300 -0.169 0.000 1.086 90 I CB 1.274 39.286 38.000 0.020 0.000 1.268 90 I HN 0.462 nan 8.210 nan 0.000 0.440 91 Y N 2.728 123.061 120.300 0.054 0.000 2.512 91 Y HA 0.431 4.981 4.550 -0.000 0.000 0.348 91 Y C -0.140 175.723 175.900 -0.061 0.000 0.990 91 Y CA -1.062 57.034 58.100 -0.007 0.000 1.033 91 Y CB 1.506 39.943 38.460 -0.038 0.000 1.259 91 Y HN 0.326 nan 8.280 nan 0.000 0.461 92 K N 1.069 121.527 120.400 0.098 0.000 2.180 92 K HA 0.154 4.474 4.320 -0.000 0.000 0.251 92 K C 0.169 176.807 176.600 0.063 0.000 1.014 92 K CA -0.180 56.160 56.287 0.087 0.000 0.913 92 K CB 0.407 32.949 32.500 0.070 0.000 1.008 92 K HN 0.604 nan 8.250 nan 0.000 0.490 93 F N 1.365 121.383 119.950 0.114 0.000 2.333 93 F HA -0.175 4.352 4.527 -0.000 0.000 0.300 93 F C 1.956 177.788 175.800 0.053 0.000 1.083 93 F CA 0.979 59.016 58.000 0.063 0.000 1.395 93 F CB -0.324 38.685 39.000 0.015 0.000 1.056 93 F HN 0.586 nan 8.300 nan 0.000 0.529 94 N N -0.012 118.822 118.700 0.223 0.000 2.461 94 N HA 0.097 4.837 4.740 -0.000 0.000 0.188 94 N C 1.522 177.086 175.510 0.090 0.000 1.134 94 N CA 0.972 54.104 53.050 0.136 0.000 0.878 94 N CB 0.038 38.596 38.487 0.118 0.000 0.972 94 N HN 0.320 nan 8.380 nan 0.000 0.456 95 G N -0.283 108.573 108.800 0.093 0.000 2.213 95 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.236 95 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.236 95 G C -0.257 174.733 174.900 0.151 0.000 0.991 95 G CA 0.137 45.286 45.100 0.083 0.000 0.629 95 G HN 0.608 nan 8.290 nan 0.000 0.517 96 E N 1.137 121.405 120.200 0.113 0.000 2.376 96 E HA 0.336 4.686 4.350 -0.000 0.000 0.266 96 E C 0.118 176.787 176.600 0.115 0.000 1.009 96 E CA -0.156 56.292 56.400 0.079 0.000 0.902 96 E CB 0.299 29.993 29.700 -0.010 0.000 0.972 96 E HN 0.439 nan 8.360 nan 0.000 0.439 97 E N 4.439 124.685 120.200 0.078 0.000 2.200 97 E HA -0.009 4.341 4.350 -0.000 0.000 0.283 97 E C -0.548 175.956 176.600 -0.158 0.000 1.015 97 E CA -0.647 55.690 56.400 -0.104 0.000 0.819 97 E CB 0.808 30.482 29.700 -0.044 0.000 1.081 97 E HN 0.525 nan 8.360 nan 0.000 0.397 98 D N 3.313 123.580 120.400 -0.220 0.000 2.488 98 D HA -0.102 4.538 4.640 -0.000 0.000 0.238 98 D C 0.584 176.801 176.300 -0.138 0.000 1.138 98 D CA 0.046 54.008 54.000 -0.062 0.000 0.873 98 D CB 0.706 41.549 40.800 0.072 0.000 1.183 98 D HN 0.588 nan 8.370 nan 0.000 0.458 99 N N 1.309 119.958 118.700 -0.084 0.000 2.521 99 N HA -0.074 4.666 4.740 -0.000 0.000 0.188 99 N C -0.486 174.836 175.510 -0.314 0.000 1.146 99 N CA -0.163 52.789 53.050 -0.163 0.000 0.893 99 N CB 0.295 38.745 38.487 -0.063 0.000 0.975 99 N HN 0.014 nan 8.380 nan 0.000 0.451 100 S N -1.013 114.412 115.700 -0.458 0.000 2.739 100 S HA 0.519 4.989 4.470 -0.000 0.000 0.306 100 S C -1.157 172.916 174.600 -0.879 0.000 1.115 100 S CA -0.654 57.184 58.200 -0.603 0.000 0.985 100 S CB 0.704 63.420 63.200 -0.806 0.000 1.133 100 S HN 0.165 nan 8.310 nan 0.000 0.541 101 Y N 0.358 120.323 120.300 -0.557 0.000 2.376 101 Y HA 0.505 5.055 4.550 -0.000 0.000 0.340 101 Y C -1.091 174.356 175.900 -0.754 0.000 0.965 101 Y CA -0.777 57.012 58.100 -0.518 0.000 1.078 101 Y CB 0.911 39.166 38.460 -0.341 0.000 1.193 101 Y HN 0.507 nan 8.280 nan 0.000 0.452 102 Y N 2.530 122.534 120.300 -0.493 0.000 2.328 102 Y HA 0.459 5.009 4.550 -0.000 0.000 0.337 102 Y C -1.087 174.502 175.900 -0.518 0.000 0.966 102 Y CA -1.404 56.358 58.100 -0.562 0.000 1.136 102 Y CB 0.726 38.532 38.460 -1.090 0.000 1.170 102 Y HN 0.485 nan 8.280 nan 0.000 0.470 103 Y N 4.133 124.422 120.300 -0.018 0.000 2.331 103 Y HA 0.459 5.009 4.550 -0.000 0.000 0.338 103 Y C -2.370 173.636 175.900 0.177 0.000 0.992 103 Y CA -2.956 55.182 58.100 0.064 0.000 1.121 103 Y CB 1.539 39.980 38.460 -0.032 0.000 1.184 103 Y HN 0.423 nan 8.280 nan 0.000 0.469 104 P HA 0.115 nan 4.420 nan 0.000 0.276 104 P C -0.988 176.449 177.300 0.228 0.000 1.230 104 P CA -0.149 63.133 63.100 0.304 0.000 0.776 104 P CB 0.882 32.720 31.700 0.231 0.000 0.888 105 V N 5.811 125.872 119.914 0.245 0.000 2.328 105 V HA 0.309 4.429 4.120 -0.000 0.000 0.278 105 V C 0.337 176.570 176.094 0.231 0.000 1.021 105 V CA -0.328 62.130 62.300 0.262 0.000 0.838 105 V CB 0.559 32.600 31.823 0.364 0.000 0.999 105 V HN 0.403 nan 8.190 nan 0.000 0.447 106 I N 4.969 125.669 120.570 0.218 0.000 2.392 106 I HA 0.495 4.664 4.170 -0.000 0.000 0.295 106 I C 0.076 176.337 176.117 0.241 0.000 0.985 106 I CA -0.468 60.937 61.300 0.175 0.000 1.221 106 I CB 1.419 39.489 38.000 0.117 0.000 1.366 106 I HN 0.466 nan 8.210 nan 0.000 0.467 107 K N 6.046 126.542 120.400 0.160 0.000 2.483 107 K HA 0.180 4.500 4.320 -0.000 0.000 0.256 107 K C -0.922 175.693 176.600 0.024 0.000 0.961 107 K CA -0.412 55.948 56.287 0.121 0.000 0.873 107 K CB 0.786 33.369 32.500 0.138 0.000 1.107 107 K HN 0.608 nan 8.250 nan 0.000 0.432 108 D N 3.705 124.102 120.400 -0.005 0.000 2.689 108 D HA -0.208 4.432 4.640 -0.000 0.000 0.237 108 D C 0.731 177.034 176.300 0.004 0.000 1.148 108 D CA 1.807 55.798 54.000 -0.014 0.000 0.656 108 D CB -1.056 39.723 40.800 -0.035 0.000 1.050 108 D HN 1.111 nan 8.370 nan 0.000 0.426 109 G N -0.817 107.997 108.800 0.023 0.000 2.284 109 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.247 109 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.247 109 G C 0.345 175.256 174.900 0.019 0.000 1.012 109 G CA 0.662 45.774 45.100 0.021 0.000 0.618 109 G HN 0.488 nan 8.290 nan 0.000 0.521 110 K N 0.402 120.812 120.400 0.016 0.000 2.159 110 K HA 0.633 4.953 4.320 -0.000 0.000 0.266 110 K C 0.237 176.845 176.600 0.014 0.000 0.975 110 K CA -0.822 55.469 56.287 0.007 0.000 0.865 110 K CB 1.717 34.211 32.500 -0.010 0.000 1.087 110 K HN 0.229 nan 8.250 nan 0.000 0.446 111 I N 3.847 124.423 120.570 0.011 0.000 2.421 111 I HA -0.061 4.109 4.170 -0.000 0.000 0.291 111 I C 1.242 177.344 176.117 -0.025 0.000 1.089 111 I CA -0.103 61.212 61.300 0.025 0.000 1.354 111 I CB 0.479 38.500 38.000 0.034 0.000 1.413 111 I HN 0.527 nan 8.210 nan 0.000 0.513 112 V N 3.793 123.656 119.914 -0.085 0.000 3.570 112 V HA 0.270 4.389 4.120 -0.000 0.000 0.257 112 V C 0.045 175.908 176.094 -0.384 0.000 1.272 112 V CA 0.376 62.489 62.300 -0.311 0.000 1.079 112 V CB -0.345 31.143 31.823 -0.559 0.000 0.829 112 V HN 0.536 nan 8.190 nan 0.000 0.454 113 Y N -0.153 120.234 120.300 0.146 0.000 2.669 113 Y HA 0.808 5.358 4.550 -0.000 0.000 0.335 113 Y C -0.131 175.886 175.900 0.194 0.000 1.116 113 Y CA -1.245 56.949 58.100 0.157 0.000 1.081 113 Y CB 1.599 40.145 38.460 0.144 0.000 1.297 113 Y HN -0.165 nan 8.280 nan 0.000 0.484 114 T N 2.200 117.008 114.554 0.425 0.000 2.879 114 T HA 0.450 4.800 4.350 -0.000 0.000 0.290 114 T C -1.632 173.247 174.700 0.299 0.000 0.993 114 T CA -0.438 61.895 62.100 0.387 0.000 0.975 114 T CB 1.233 70.397 68.868 0.494 0.000 0.981 114 T HN 0.381 nan 8.240 nan 0.000 0.439 115 L N 3.758 125.127 121.223 0.243 0.000 2.264 115 L HA 0.565 4.905 4.340 -0.000 0.000 0.289 115 L C -0.103 176.816 176.870 0.081 0.000 1.044 115 L CA 0.220 55.126 54.840 0.110 0.000 0.807 115 L CB 1.012 43.094 42.059 0.039 0.000 1.192 115 L HN 0.620 nan 8.230 nan 0.000 0.425 116 T N 6.063 120.610 114.554 -0.013 0.000 2.771 116 T HA 0.510 4.860 4.350 -0.000 0.000 0.281 116 T C -0.514 174.096 174.700 -0.148 0.000 0.982 116 T CA -0.478 61.522 62.100 -0.167 0.000 0.978 116 T CB 1.033 69.797 68.868 -0.172 0.000 0.930 116 T HN 0.261 nan 8.240 nan 0.000 0.447 117 L N 3.405 124.529 121.223 -0.165 0.000 2.305 117 L HA 0.604 4.944 4.340 -0.000 0.000 0.284 117 L C 0.027 176.928 176.870 0.051 0.000 1.013 117 L CA -0.317 54.509 54.840 -0.024 0.000 0.819 117 L CB 1.258 43.293 42.059 -0.041 0.000 1.227 117 L HN 0.694 nan 8.230 nan 0.000 0.417 118 S N 3.475 119.252 115.700 0.129 0.000 2.661 118 S HA 0.595 5.065 4.470 -0.000 0.000 0.285 118 S C -2.668 171.933 174.600 0.002 0.000 1.138 118 S CA -1.322 56.894 58.200 0.026 0.000 0.855 118 S CB 2.413 65.525 63.200 -0.146 0.000 1.136 118 S HN 0.346 nan 8.310 nan 0.000 0.484 119 P HA 0.125 nan 4.420 nan 0.000 0.262 119 P C 0.259 177.504 177.300 -0.092 0.000 1.182 119 P CA 0.160 63.114 63.100 -0.245 0.000 0.761 119 P CB 0.450 32.057 31.700 -0.154 0.000 0.795 120 K N 2.707 123.050 120.400 -0.095 0.000 2.031 120 K HA -0.069 4.251 4.320 -0.000 0.000 0.205 120 K C 0.202 176.814 176.600 0.019 0.000 1.049 120 K CA 1.373 57.656 56.287 -0.006 0.000 0.939 120 K CB 0.111 32.609 32.500 -0.002 0.000 0.717 120 K HN 0.487 nan 8.250 nan 0.000 0.438 121 N N -1.624 117.075 118.700 -0.002 0.000 2.697 121 N HA 0.163 4.903 4.740 -0.000 0.000 0.272 121 N C -0.439 175.080 175.510 0.015 0.000 1.381 121 N CA -0.778 52.284 53.050 0.021 0.000 0.797 121 N CB 1.377 39.873 38.487 0.014 0.000 1.523 121 N HN -0.237 nan 8.380 nan 0.000 0.518 122 K N 0.335 120.754 120.400 0.031 0.000 2.034 122 K HA -0.255 4.065 4.320 -0.000 0.000 0.214 122 K C 0.927 177.532 176.600 0.008 0.000 1.051 122 K CA 1.660 57.963 56.287 0.027 0.000 0.931 122 K CB -0.183 32.337 32.500 0.034 0.000 0.715 122 K HN 0.579 nan 8.250 nan 0.000 0.446 123 D N 1.053 121.455 120.400 0.002 0.000 2.239 123 D HA -0.207 4.433 4.640 -0.000 0.000 0.202 123 D C 1.169 177.457 176.300 -0.021 0.000 0.993 123 D CA 1.243 55.239 54.000 -0.007 0.000 0.874 123 D CB 0.004 40.800 40.800 -0.007 0.000 0.922 123 D HN 0.212 nan 8.370 nan 0.000 0.464 124 D N -0.153 120.226 120.400 -0.036 0.000 2.277 124 D HA -0.040 4.600 4.640 -0.000 0.000 0.208 124 D C 2.112 178.373 176.300 -0.066 0.000 0.962 124 D CA 0.070 54.027 54.000 -0.071 0.000 0.865 124 D CB 0.112 40.840 40.800 -0.121 0.000 0.939 124 D HN 0.367 nan 8.370 nan 0.000 0.510 125 L N 0.597 121.799 121.223 -0.035 0.000 2.549 125 L HA -0.053 4.287 4.340 -0.000 0.000 0.229 125 L C 1.481 178.342 176.870 -0.014 0.000 1.158 125 L CA 0.657 55.485 54.840 -0.020 0.000 0.842 125 L CB -0.299 41.762 42.059 0.004 0.000 0.952 125 L HN 0.009 nan 8.230 nan 0.000 0.452 126 N N -0.929 117.762 118.700 -0.016 0.000 2.388 126 N HA 0.028 4.768 4.740 -0.000 0.000 0.176 126 N C 0.340 175.844 175.510 -0.010 0.000 1.062 126 N CA -0.071 52.974 53.050 -0.008 0.000 0.895 126 N CB 0.495 38.979 38.487 -0.005 0.000 1.018 126 N HN 0.283 nan 8.380 nan 0.000 0.456 127 K N 1.072 121.459 120.400 -0.021 0.000 2.155 127 K HA 0.235 4.555 4.320 -0.000 0.000 0.237 127 K C 0.396 176.990 176.600 -0.009 0.000 1.040 127 K CA -0.472 55.805 56.287 -0.017 0.000 0.912 127 K CB 0.793 33.276 32.500 -0.030 0.000 1.137 127 K HN -0.022 nan 8.250 nan 0.000 0.498 128 S N -0.339 115.366 115.700 0.007 0.000 2.693 128 S HA 0.169 4.639 4.470 -0.000 0.000 0.276 128 S C 0.760 175.393 174.600 0.056 0.000 1.192 128 S CA -0.685 57.533 58.200 0.030 0.000 0.994 128 S CB 1.231 64.453 63.200 0.037 0.000 1.012 128 S HN 0.517 nan 8.310 nan 0.000 0.550 129 K N 0.429 120.892 120.400 0.105 0.000 2.152 129 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 129 K C 1.656 178.394 176.600 0.230 0.000 1.048 129 K CA 1.454 57.869 56.287 0.214 0.000 0.933 129 K CB -0.128 32.517 32.500 0.242 0.000 0.721 129 K HN 0.573 nan 8.250 nan 0.000 0.447 130 E N 0.736 121.014 120.200 0.130 0.000 2.170 130 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 130 E C 1.239 177.896 176.600 0.095 0.000 0.981 130 E CA 0.931 57.392 56.400 0.101 0.000 0.830 130 E CB 0.068 29.803 29.700 0.058 0.000 0.775 130 E HN 0.353 nan 8.360 nan 0.000 0.470 131 D N 0.630 121.070 120.400 0.067 0.000 2.327 131 D HA 0.028 4.668 4.640 -0.000 0.000 0.205 131 D C 1.370 177.677 176.300 0.012 0.000 0.989 131 D CA 0.094 54.116 54.000 0.038 0.000 0.873 131 D CB 0.119 40.931 40.800 0.019 0.000 0.955 131 D HN 0.251 nan 8.370 nan 0.000 0.515 132 M N 0.435 120.018 119.600 -0.028 0.000 2.232 132 M HA 0.178 4.658 4.480 -0.000 0.000 0.321 132 M C -0.015 176.178 176.300 -0.179 0.000 1.101 132 M CA 0.104 55.312 55.300 -0.152 0.000 1.181 132 M CB 0.608 33.028 32.600 -0.300 0.000 1.432 132 M HN -0.358 nan 8.290 nan 0.000 0.457 133 N N 1.250 119.837 118.700 -0.190 0.000 2.498 133 N HA 0.381 5.121 4.740 -0.000 0.000 0.287 133 N C -1.759 173.618 175.510 -0.222 0.000 1.097 133 N CA -0.155 52.842 53.050 -0.088 0.000 0.973 133 N CB 0.986 39.452 38.487 -0.035 0.000 1.153 133 N HN 0.589 nan 8.380 nan 0.000 0.472 134 Y N -0.266 120.032 120.300 -0.004 0.000 2.393 134 Y HA 0.233 4.783 4.550 -0.000 0.000 0.341 134 Y C 0.858 176.754 175.900 -0.006 0.000 0.988 134 Y CA -0.816 57.280 58.100 -0.007 0.000 1.078 134 Y CB 1.397 39.844 38.460 -0.021 0.000 1.203 134 Y HN 0.402 nan 8.280 nan 0.000 0.453 135 S N 1.208 116.997 115.700 0.148 0.000 2.616 135 S HA 0.755 5.225 4.470 -0.000 0.000 0.277 135 S C -0.817 173.829 174.600 0.076 0.000 1.234 135 S CA -0.722 57.545 58.200 0.112 0.000 1.028 135 S CB 1.370 64.638 63.200 0.112 0.000 0.988 135 S HN 0.366 nan 8.310 nan 0.000 0.522 136 V N 2.357 122.294 119.914 0.039 0.000 2.417 136 V HA 0.605 4.725 4.120 -0.000 0.000 0.291 136 V C 0.004 176.055 176.094 -0.072 0.000 1.024 136 V CA -0.634 61.579 62.300 -0.145 0.000 0.861 136 V CB 1.331 32.908 31.823 -0.410 0.000 0.985 136 V HN 1.002 nan 8.190 nan 0.000 0.436 137 K N 4.878 125.229 120.400 -0.081 0.000 2.426 137 K HA 0.745 5.065 4.320 -0.000 0.000 0.251 137 K C -1.825 174.804 176.600 0.048 0.000 0.941 137 K CA -0.703 55.643 56.287 0.099 0.000 0.808 137 K CB 2.825 35.401 32.500 0.127 0.000 1.265 137 K HN 0.676 nan 8.250 nan 0.000 0.432 138 I N 2.186 122.852 120.570 0.160 0.000 2.608 138 I HA 0.453 4.623 4.170 -0.000 0.000 0.295 138 I C -1.233 174.894 176.117 0.017 0.000 1.049 138 I CA -0.099 61.256 61.300 0.093 0.000 1.063 138 I CB 2.039 40.110 38.000 0.119 0.000 1.248 138 I HN 0.987 nan 8.210 nan 0.000 0.424 139 S N 3.462 119.197 115.700 0.058 0.000 2.683 139 S HA 0.305 4.775 4.470 -0.000 0.000 0.269 139 S C -0.595 174.160 174.600 0.260 0.000 1.165 139 S CA -0.635 57.617 58.200 0.087 0.000 0.840 139 S CB 1.016 64.290 63.200 0.123 0.000 1.169 139 S HN 0.704 nan 8.310 nan 0.000 0.490 140 N N 0.257 119.144 118.700 0.311 0.000 2.276 140 N HA 0.133 4.873 4.740 -0.000 0.000 0.212 140 N C -0.257 175.419 175.510 0.277 0.000 1.127 140 N CA -0.567 52.702 53.050 0.366 0.000 0.834 140 N CB -0.668 38.009 38.487 0.317 0.000 1.014 140 N HN 0.551 nan 8.380 nan 0.000 0.491 141 F N 3.767 123.804 119.950 0.146 0.000 2.473 141 F HA -0.114 4.413 4.527 -0.000 0.000 0.405 141 F C 1.525 177.367 175.800 0.069 0.000 0.988 141 F CA -0.126 57.919 58.000 0.073 0.000 1.096 141 F CB -0.310 38.730 39.000 0.067 0.000 0.944 141 F HN 0.295 nan 8.300 nan 0.000 0.530 142 I N 2.794 123.051 120.570 -0.522 0.000 5.839 142 I HA -0.431 3.739 4.170 -0.000 0.000 0.194 142 I C 1.102 177.119 176.117 -0.167 0.000 1.676 142 I CA 0.944 61.961 61.300 -0.472 0.000 2.300 142 I CB -2.179 35.371 38.000 -0.749 0.000 3.105 142 I HN 0.594 nan 8.210 nan 0.000 0.327 143 A N 0.941 123.739 122.820 -0.036 0.000 1.877 143 A HA -0.149 4.170 4.320 -0.000 0.000 0.216 143 A C 2.253 179.834 177.584 -0.006 0.000 1.186 143 A CA 1.891 53.947 52.037 0.032 0.000 0.620 143 A CB -0.389 18.662 19.000 0.085 0.000 0.822 143 A HN 0.546 nan 8.150 nan 0.000 0.443 144 K N 0.282 120.667 120.400 -0.024 0.000 2.063 144 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 144 K C 1.578 178.156 176.600 -0.036 0.000 1.048 144 K CA 1.606 57.875 56.287 -0.031 0.000 0.928 144 K CB -0.567 31.911 32.500 -0.036 0.000 0.713 144 K HN 0.592 nan 8.250 nan 0.000 0.442 145 D N 0.793 121.152 120.400 -0.068 0.000 2.117 145 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 145 D C 2.116 178.481 176.300 0.109 0.000 0.987 145 D CA 0.936 54.905 54.000 -0.053 0.000 0.829 145 D CB -0.027 40.609 40.800 -0.274 0.000 0.961 145 D HN 0.165 nan 8.370 nan 0.000 0.460 146 L N 0.580 121.860 121.223 0.095 0.000 2.109 146 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 146 L C 2.263 179.133 176.870 -0.000 0.000 1.086 146 L CA 0.828 55.692 54.840 0.040 0.000 0.760 146 L CB -0.267 41.763 42.059 -0.049 0.000 0.910 146 L HN -0.079 nan 8.230 nan 0.000 0.437 147 D N -0.053 120.348 120.400 0.001 0.000 2.123 147 D HA -0.239 4.401 4.640 -0.000 0.000 0.196 147 D C 2.215 178.511 176.300 -0.006 0.000 0.992 147 D CA 1.314 55.310 54.000 -0.006 0.000 0.833 147 D CB 0.105 40.899 40.800 -0.009 0.000 0.954 147 D HN 0.229 nan 8.370 nan 0.000 0.455 148 Q N -0.669 119.131 119.800 -0.001 0.000 2.297 148 Q HA -0.086 4.253 4.340 -0.000 0.000 0.208 148 Q C 1.546 177.546 176.000 0.000 0.000 0.981 148 Q CA 1.101 56.903 55.803 -0.001 0.000 0.876 148 Q CB -0.050 28.688 28.738 -0.001 0.000 0.921 148 Q HN 0.637 nan 8.270 nan 0.000 0.446 149 I N -2.970 117.601 120.570 0.002 0.000 3.947 149 I HA 0.157 4.327 4.170 -0.000 0.000 0.327 149 I C 1.208 177.303 176.117 -0.035 0.000 1.519 149 I CA -0.351 60.942 61.300 -0.012 0.000 1.122 149 I CB 0.206 38.205 38.000 -0.002 0.000 1.146 149 I HN -0.069 nan 8.210 nan 0.000 0.442 150 K N 0.325 120.705 120.400 -0.033 0.000 2.209 150 K HA -0.085 4.235 4.320 -0.000 0.000 0.204 150 K C 0.640 177.218 176.600 -0.036 0.000 1.048 150 K CA 1.662 57.924 56.287 -0.042 0.000 0.940 150 K CB -0.173 32.310 32.500 -0.028 0.000 0.729 150 K HN 0.309 nan 8.250 nan 0.000 0.451 151 D N 0.986 121.371 120.400 -0.026 0.000 2.366 151 D HA -0.007 4.633 4.640 -0.000 0.000 0.205 151 D C 0.084 176.369 176.300 -0.024 0.000 1.022 151 D CA 0.199 54.186 54.000 -0.022 0.000 0.868 151 D CB 0.244 41.035 40.800 -0.015 0.000 0.953 151 D HN 0.229 nan 8.370 nan 0.000 0.514 152 K N 1.649 122.033 120.400 -0.027 0.000 2.485 152 K HA -0.054 4.266 4.320 -0.000 0.000 0.277 152 K C 0.272 176.852 176.600 -0.033 0.000 0.990 152 K CA -0.064 56.207 56.287 -0.026 0.000 0.994 152 K CB 0.368 32.853 32.500 -0.026 0.000 0.906 152 K HN -0.239 nan 8.250 nan 0.000 0.488 153 N N 2.335 121.019 118.700 -0.027 0.000 3.298 153 N HA 0.040 4.780 4.740 -0.000 0.000 0.292 153 N C -1.509 173.981 175.510 -0.033 0.000 1.271 153 N CA -0.183 52.850 53.050 -0.029 0.000 1.184 153 N CB 0.210 38.684 38.487 -0.022 0.000 1.452 153 N HN 0.598 nan 8.380 nan 0.000 0.534 154 S N 0.204 115.877 115.700 -0.044 0.000 2.880 154 S HA 0.562 5.032 4.470 -0.000 0.000 0.308 154 S C -1.198 173.360 174.600 -0.069 0.000 1.195 154 S CA -1.054 57.117 58.200 -0.048 0.000 0.866 154 S CB 1.276 64.450 63.200 -0.043 0.000 1.254 154 S HN 0.400 nan 8.310 nan 0.000 0.571 155 N N -0.042 118.612 118.700 -0.077 0.000 2.357 155 N HA 0.661 5.401 4.740 -0.000 0.000 0.284 155 N C -0.970 174.464 175.510 -0.128 0.000 1.236 155 N CA -0.799 52.189 53.050 -0.104 0.000 0.774 155 N CB 1.849 40.288 38.487 -0.081 0.000 1.534 155 N HN 1.049 nan 8.380 nan 0.000 0.478 156 I N -3.281 117.176 120.570 -0.188 0.000 3.074 156 I HA 0.637 4.807 4.170 -0.000 0.000 0.310 156 I C -1.148 174.846 176.117 -0.205 0.000 1.153 156 I CA -0.769 60.395 61.300 -0.227 0.000 0.993 156 I CB 2.433 40.161 38.000 -0.454 0.000 1.237 156 I HN 0.336 nan 8.210 nan 0.000 0.443 157 T N 2.602 117.065 114.554 -0.151 0.000 2.812 157 T HA 0.485 4.835 4.350 -0.000 0.000 0.282 157 T C -0.404 174.284 174.700 -0.019 0.000 0.990 157 T CA -0.467 61.588 62.100 -0.075 0.000 0.960 157 T CB 1.745 70.583 68.868 -0.050 0.000 0.948 157 T HN 0.413 nan 8.240 nan 0.000 0.438 158 V N 5.489 125.433 119.914 0.049 0.000 2.408 158 V HA 0.399 4.519 4.120 -0.000 0.000 0.267 158 V C 0.019 176.255 176.094 0.235 0.000 1.047 158 V CA -0.439 61.971 62.300 0.184 0.000 0.937 158 V CB 0.091 32.034 31.823 0.201 0.000 0.999 158 V HN 0.698 nan 8.190 nan 0.000 0.472 159 L N 3.945 125.305 121.223 0.229 0.000 2.286 159 L HA 0.880 5.220 4.340 -0.000 0.000 0.265 159 L C 0.043 177.053 176.870 0.233 0.000 1.012 159 L CA -0.382 54.483 54.840 0.043 0.000 0.818 159 L CB 2.365 44.162 42.059 -0.436 0.000 1.337 159 L HN 0.627 nan 8.230 nan 0.000 0.438 160 T N -0.375 114.240 114.554 0.101 0.000 3.012 160 T HA 0.516 4.866 4.350 -0.000 0.000 0.330 160 T C -1.981 172.933 174.700 0.356 0.000 1.321 160 T CA -0.622 61.574 62.100 0.159 0.000 1.067 160 T CB 1.406 70.174 68.868 -0.167 0.000 1.235 160 T HN 0.829 nan 8.240 nan 0.000 0.479 161 D N 1.951 122.594 120.400 0.406 0.000 2.781 161 D HA 0.418 5.058 4.640 -0.000 0.000 0.295 161 D C 0.823 177.099 176.300 -0.039 0.000 1.143 161 D CA -0.572 53.637 54.000 0.348 0.000 1.076 161 D CB 0.243 41.193 40.800 0.249 0.000 1.444 161 D HN 0.424 nan 8.370 nan 0.000 0.567 162 E N -0.377 119.536 120.200 -0.479 0.000 2.219 162 E HA -0.128 4.222 4.350 -0.000 0.000 0.198 162 E C 1.100 177.542 176.600 -0.264 0.000 0.998 162 E CA 1.427 57.535 56.400 -0.487 0.000 0.818 162 E CB -0.166 29.201 29.700 -0.555 0.000 0.741 162 E HN 0.388 nan 8.360 nan 0.000 0.477 163 K N -0.569 119.725 120.400 -0.177 0.000 2.404 163 K HA 0.274 4.594 4.320 -0.000 0.000 0.194 163 K C 0.466 176.907 176.600 -0.265 0.000 1.023 163 K CA 0.301 56.481 56.287 -0.177 0.000 1.094 163 K CB 1.022 33.476 32.500 -0.077 0.000 0.841 163 K HN 0.185 nan 8.250 nan 0.000 0.523 164 G N 0.267 108.876 108.800 -0.318 0.000 2.332 164 G HA2 0.067 4.026 3.960 -0.000 0.000 0.265 164 G HA3 0.067 4.026 3.960 -0.000 0.000 0.265 164 G C -1.800 172.712 174.900 -0.645 0.000 1.329 164 G CA -1.087 43.716 45.100 -0.495 0.000 0.949 164 G HN 0.005 nan 8.290 nan 0.000 0.476 165 F N 0.051 119.743 119.950 -0.429 0.000 2.522 165 F HA 0.861 5.388 4.527 -0.000 0.000 0.324 165 F C -0.266 175.184 175.800 -0.584 0.000 1.077 165 F CA -0.542 57.309 58.000 -0.248 0.000 0.944 165 F CB 2.207 41.197 39.000 -0.016 0.000 1.175 165 F HN 0.481 nan 8.300 nan 0.000 0.468 166 Y N 0.623 121.063 120.300 0.235 0.000 2.638 166 Y HA 0.650 5.200 4.550 -0.000 0.000 0.339 166 Y C -1.198 174.906 175.900 0.341 0.000 1.084 166 Y CA -1.689 56.510 58.100 0.165 0.000 1.068 166 Y CB 1.362 39.946 38.460 0.206 0.000 1.294 166 Y HN 0.250 nan 8.280 nan 0.000 0.480 167 F N 0.966 121.023 119.950 0.178 0.000 2.507 167 F HA 0.353 4.880 4.527 -0.000 0.000 0.325 167 F C -0.057 175.789 175.800 0.077 0.000 1.116 167 F CA -1.806 56.234 58.000 0.068 0.000 0.930 167 F CB 1.983 40.983 39.000 0.001 0.000 1.146 167 F HN 0.432 nan 8.300 nan 0.000 0.447 168 E N 3.479 123.790 120.200 0.185 0.000 2.092 168 E HA 0.215 4.564 4.350 -0.000 0.000 0.271 168 E C -1.205 175.424 176.600 0.048 0.000 0.919 168 E CA -0.100 56.365 56.400 0.108 0.000 0.760 168 E CB 1.112 30.846 29.700 0.056 0.000 1.106 168 E HN 0.769 nan 8.360 nan 0.000 0.408 169 E N 3.910 124.147 120.200 0.061 0.000 2.224 169 E HA 0.136 4.486 4.350 -0.000 0.000 0.265 169 E C -1.035 175.577 176.600 0.021 0.000 0.878 169 E CA -0.553 55.862 56.400 0.024 0.000 0.759 169 E CB 0.824 30.548 29.700 0.041 0.000 1.164 169 E HN 0.479 nan 8.360 nan 0.000 0.414 170 D N 3.381 123.783 120.400 0.003 0.000 2.689 170 D HA -0.227 4.413 4.640 -0.000 0.000 0.237 170 D C 0.775 177.081 176.300 0.010 0.000 1.148 170 D CA 1.331 55.332 54.000 0.003 0.000 0.656 170 D CB -1.324 39.478 40.800 0.004 0.000 1.050 170 D HN 0.991 nan 8.370 nan 0.000 0.426 171 G N -0.475 108.332 108.800 0.012 0.000 2.220 171 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.269 171 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.269 171 G C 0.343 175.262 174.900 0.031 0.000 0.977 171 G CA 1.066 46.176 45.100 0.018 0.000 0.634 171 G HN 0.514 nan 8.290 nan 0.000 0.539 172 K N 0.026 120.449 120.400 0.038 0.000 2.138 172 K HA 0.610 4.930 4.320 -0.000 0.000 0.263 172 K C -0.327 176.323 176.600 0.083 0.000 0.965 172 K CA -0.747 55.570 56.287 0.051 0.000 0.868 172 K CB 2.653 35.178 32.500 0.043 0.000 1.083 172 K HN 0.009 nan 8.250 nan 0.000 0.443 173 V N 4.027 123.999 119.914 0.096 0.000 2.370 173 V HA 0.372 4.492 4.120 -0.000 0.000 0.283 173 V C -0.270 175.926 176.094 0.169 0.000 1.023 173 V CA -0.738 61.653 62.300 0.151 0.000 0.857 173 V CB 1.005 32.920 31.823 0.154 0.000 0.985 173 V HN 0.791 nan 8.190 nan 0.000 0.443 174 R N 4.144 124.778 120.500 0.223 0.000 2.686 174 R HA 0.752 5.092 4.340 -0.000 0.000 0.286 174 R C -1.137 175.296 176.300 0.222 0.000 0.969 174 R CA -0.982 55.229 56.100 0.185 0.000 0.898 174 R CB 1.775 32.128 30.300 0.089 0.000 1.183 174 R HN 0.514 nan 8.270 nan 0.000 0.456 175 L N 3.439 124.759 121.223 0.161 0.000 2.462 175 L HA 0.097 4.437 4.340 -0.000 0.000 0.272 175 L C -0.033 176.691 176.870 -0.244 0.000 1.166 175 L CA 0.446 55.227 54.840 -0.100 0.000 0.880 175 L CB 1.496 43.492 42.059 -0.104 0.000 1.142 175 L HN 0.761 nan 8.230 nan 0.000 0.473 176 V N 3.951 123.633 119.914 -0.387 0.000 3.455 176 V HA 0.243 4.363 4.120 -0.000 0.000 0.250 176 V C 0.417 176.301 176.094 -0.351 0.000 1.230 176 V CA 0.258 62.279 62.300 -0.465 0.000 1.105 176 V CB -0.102 31.206 31.823 -0.859 0.000 0.850 176 V HN 0.814 nan 8.190 nan 0.000 0.461 177 K N 0.467 120.698 120.400 -0.281 0.000 2.588 177 K HA 0.639 4.959 4.320 -0.000 0.000 0.250 177 K C -1.072 175.417 176.600 -0.185 0.000 0.972 177 K CA -0.276 55.917 56.287 -0.156 0.000 0.821 177 K CB 2.000 34.485 32.500 -0.026 0.000 1.249 177 K HN 0.157 nan 8.250 nan 0.000 0.442 178 A N 1.955 124.643 122.820 -0.220 0.000 2.310 178 A HA 0.476 4.796 4.320 -0.000 0.000 0.299 178 A C -0.142 177.098 177.584 -0.573 0.000 1.147 178 A CA -0.375 51.474 52.037 -0.313 0.000 0.818 178 A CB 0.634 19.516 19.000 -0.197 0.000 1.096 178 A HN 0.687 nan 8.150 nan 0.000 0.495 179 T N 0.638 114.723 114.554 -0.782 0.000 3.327 179 T HA 0.549 4.899 4.350 -0.000 0.000 0.373 179 T C -3.009 171.141 174.700 -0.917 0.000 1.589 179 T CA -1.757 59.388 62.100 -1.592 0.000 1.497 179 T CB 0.475 68.427 68.868 -1.526 0.000 1.032 179 T HN 0.317 nan 8.240 nan 0.000 0.640 180 P HA 0.459 nan 4.420 nan 0.000 0.271 180 P C -0.652 176.714 177.300 0.110 0.000 1.216 180 P CA -0.417 62.610 63.100 -0.122 0.000 0.771 180 P CB 0.731 32.400 31.700 -0.052 0.000 0.864 181 L N 1.585 122.839 121.223 0.051 0.000 2.350 181 L HA 0.549 4.889 4.340 -0.000 0.000 0.260 181 L C 1.399 178.318 176.870 0.082 0.000 1.015 181 L CA -1.003 53.907 54.840 0.115 0.000 0.821 181 L CB 1.806 43.924 42.059 0.099 0.000 1.370 181 L HN 0.232 nan 8.230 nan 0.000 0.416 182 A N 1.106 123.992 122.820 0.109 0.000 2.024 182 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 182 A C 1.328 178.970 177.584 0.096 0.000 1.164 182 A CA 2.238 54.335 52.037 0.099 0.000 0.643 182 A CB -0.885 18.189 19.000 0.123 0.000 0.806 182 A HN 0.925 nan 8.150 nan 0.000 0.451 183 N N -0.840 117.923 118.700 0.106 0.000 2.270 183 N HA 0.034 4.774 4.740 -0.000 0.000 0.198 183 N C 0.313 175.840 175.510 0.028 0.000 1.117 183 N CA 0.805 53.907 53.050 0.087 0.000 0.845 183 N CB -0.163 38.398 38.487 0.124 0.000 0.980 183 N HN 0.608 nan 8.380 nan 0.000 0.486 184 N N -0.826 117.876 118.700 0.004 0.000 2.218 184 N HA 0.040 4.780 4.740 -0.000 0.000 0.224 184 N C 1.029 176.513 175.510 -0.044 0.000 1.248 184 N CA -0.315 52.710 53.050 -0.041 0.000 0.875 184 N CB -0.376 38.061 38.487 -0.082 0.000 1.165 184 N HN 0.054 nan 8.380 nan 0.000 0.485 185 I N 1.720 122.272 120.570 -0.030 0.000 2.290 185 I HA -0.236 3.934 4.170 -0.000 0.000 0.253 185 I C 0.508 176.600 176.117 -0.041 0.000 1.112 185 I CA 1.546 62.820 61.300 -0.043 0.000 1.377 185 I CB -0.051 37.925 38.000 -0.040 0.000 1.060 185 I HN 0.447 nan 8.210 nan 0.000 0.428 186 K N -0.137 120.246 120.400 -0.027 0.000 3.084 186 K HA 0.346 4.666 4.320 -0.000 0.000 0.210 186 K C -0.375 176.210 176.600 -0.026 0.000 1.137 186 K CA -0.361 55.911 56.287 -0.024 0.000 1.010 186 K CB 0.414 32.906 32.500 -0.014 0.000 0.806 186 K HN 0.092 nan 8.250 nan 0.000 0.460 187 E N 1.419 121.597 120.200 -0.037 0.000 2.235 187 E HA 0.298 4.648 4.350 -0.000 0.000 0.265 187 E C -0.801 175.770 176.600 -0.049 0.000 0.940 187 E CA -1.006 55.368 56.400 -0.042 0.000 0.819 187 E CB 1.790 31.458 29.700 -0.053 0.000 1.206 187 E HN 0.020 nan 8.360 nan 0.000 0.409 188 K N 1.058 121.428 120.400 -0.050 0.000 2.414 188 K HA -0.030 4.290 4.320 -0.000 0.000 0.272 188 K C 0.069 176.628 176.600 -0.069 0.000 0.993 188 K CA 0.094 56.349 56.287 -0.053 0.000 0.964 188 K CB 0.193 32.662 32.500 -0.051 0.000 0.925 188 K HN 0.235 nan 8.250 nan 0.000 0.487 189 E N 1.885 122.045 120.200 -0.067 0.000 1.939 189 E HA -0.017 4.333 4.350 -0.000 0.000 0.259 189 E C -0.419 176.109 176.600 -0.121 0.000 1.259 189 E CA 0.208 56.560 56.400 -0.081 0.000 0.971 189 E CB -0.283 29.380 29.700 -0.062 0.000 1.055 189 E HN 0.474 nan 8.360 nan 0.000 0.420 190 S N 3.330 118.941 115.700 -0.149 0.000 2.536 190 S HA -0.003 4.467 4.470 -0.000 0.000 0.290 190 S C 0.110 174.543 174.600 -0.278 0.000 1.302 190 S CA 0.050 58.129 58.200 -0.202 0.000 1.037 190 S CB 0.169 63.231 63.200 -0.230 0.000 0.804 190 S HN 0.620 nan 8.310 nan 0.000 0.506 191 A N 4.395 127.046 122.820 -0.282 0.000 2.451 191 A HA 0.339 4.659 4.320 -0.000 0.000 0.266 191 A C 0.313 177.549 177.584 -0.579 0.000 1.119 191 A CA -0.432 51.416 52.037 -0.314 0.000 0.786 191 A CB 0.105 18.980 19.000 -0.208 0.000 1.061 191 A HN 0.697 nan 8.150 nan 0.000 0.503 192 K N 3.298 123.340 120.400 -0.597 0.000 2.518 192 K HA 0.176 4.496 4.320 -0.000 0.000 0.244 192 K C -0.553 175.839 176.600 -0.346 0.000 1.232 192 K CA 0.186 55.910 56.287 -0.939 0.000 1.189 192 K CB -0.478 31.692 32.500 -0.550 0.000 1.737 192 K HN 0.537 nan 8.250 nan 0.000 0.333 193 T N 0.800 115.194 114.554 -0.266 0.000 2.788 193 T HA 0.186 4.536 4.350 -0.000 0.000 0.296 193 T C 0.251 175.084 174.700 0.222 0.000 1.009 193 T CA -0.580 61.531 62.100 0.018 0.000 0.949 193 T CB 1.476 70.323 68.868 -0.034 0.000 0.946 193 T HN 0.005 nan 8.240 nan 0.000 0.453 194 V N 4.309 124.368 119.914 0.242 0.000 2.409 194 V HA 0.033 4.153 4.120 -0.000 0.000 0.270 194 V C 1.124 177.277 176.094 0.098 0.000 1.019 194 V CA -0.039 62.370 62.300 0.182 0.000 1.066 194 V CB -0.392 31.479 31.823 0.080 0.000 1.021 194 V HN 0.968 nan 8.190 nan 0.000 0.476 195 S N 7.524 123.286 115.700 0.104 0.000 2.559 195 S HA 0.046 4.516 4.470 -0.000 0.000 0.282 195 S C -1.170 173.445 174.600 0.024 0.000 1.336 195 S CA -0.340 57.895 58.200 0.059 0.000 1.037 195 S CB 0.771 64.009 63.200 0.064 0.000 0.853 195 S HN 0.643 nan 8.310 nan 0.000 0.523 196 P HA -0.044 nan 4.420 nan 0.000 0.225 196 P C 0.883 178.180 177.300 -0.005 0.000 1.156 196 P CA 0.685 63.785 63.100 0.001 0.000 0.787 196 P CB 0.028 31.729 31.700 0.003 0.000 0.802 197 Q N -1.178 118.624 119.800 0.003 0.000 2.488 197 Q HA -0.033 4.307 4.340 -0.000 0.000 0.211 197 Q C 1.510 177.503 176.000 -0.013 0.000 0.967 197 Q CA 0.686 56.490 55.803 0.001 0.000 0.926 197 Q CB -0.435 28.311 28.738 0.015 0.000 0.992 197 Q HN 0.252 nan 8.270 nan 0.000 0.506 198 L N -0.221 120.988 121.223 -0.024 0.000 2.600 198 L HA 0.188 4.527 4.340 -0.000 0.000 0.213 198 L C 1.684 178.494 176.870 -0.100 0.000 1.045 198 L CA 1.083 55.881 54.840 -0.070 0.000 0.863 198 L CB 0.079 42.103 42.059 -0.058 0.000 1.189 198 L HN -0.193 nan 8.230 nan 0.000 0.484 199 K N -0.189 120.174 120.400 -0.063 0.000 2.074 199 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 199 K C 2.020 178.581 176.600 -0.065 0.000 1.048 199 K CA 2.143 58.393 56.287 -0.063 0.000 0.926 199 K CB -0.174 32.305 32.500 -0.034 0.000 0.713 199 K HN 0.500 nan 8.250 nan 0.000 0.444 200 Q N 0.581 120.351 119.800 -0.050 0.000 2.084 200 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 200 Q C 1.825 177.793 176.000 -0.053 0.000 0.978 200 Q CA 1.396 57.174 55.803 -0.042 0.000 0.844 200 Q CB 0.046 28.768 28.738 -0.027 0.000 0.898 200 Q HN 0.395 nan 8.270 nan 0.000 0.426 201 E N 0.454 120.611 120.200 -0.071 0.000 2.274 201 E HA -0.064 4.286 4.350 -0.000 0.000 0.194 201 E C 0.219 176.752 176.600 -0.112 0.000 0.996 201 E CA 0.193 56.545 56.400 -0.080 0.000 0.840 201 E CB 0.044 29.695 29.700 -0.083 0.000 0.772 201 E HN 0.328 nan 8.360 nan 0.000 0.491 202 L N 2.289 123.421 121.223 -0.152 0.000 2.400 202 L HA 0.041 4.381 4.340 -0.000 0.000 0.262 202 L C 1.051 177.870 176.870 -0.085 0.000 1.309 202 L CA 0.225 54.968 54.840 -0.160 0.000 1.186 202 L CB -0.166 41.779 42.059 -0.189 0.000 1.375 202 L HN -0.070 nan 8.230 nan 0.000 0.433 203 K N 0.194 120.560 120.400 -0.056 0.000 2.404 203 K HA 0.145 4.465 4.320 -0.000 0.000 0.194 203 K C 0.214 176.802 176.600 -0.020 0.000 1.023 203 K CA 0.267 56.536 56.287 -0.031 0.000 1.094 203 K CB 0.393 32.882 32.500 -0.019 0.000 0.841 203 K HN 0.512 nan 8.250 nan 0.000 0.523 204 T N -0.810 113.733 114.554 -0.018 0.000 2.626 204 T HA 0.304 4.654 4.350 -0.000 0.000 0.299 204 T C -0.617 174.080 174.700 -0.006 0.000 1.181 204 T CA -0.906 61.191 62.100 -0.006 0.000 1.053 204 T CB 1.828 70.702 68.868 0.010 0.000 1.566 204 T HN 0.134 nan 8.240 nan 0.000 0.486 205 T N -1.582 112.972 114.554 0.001 0.000 2.821 205 T HA 0.782 5.132 4.350 -0.000 0.000 0.306 205 T C -1.028 173.679 174.700 0.011 0.000 1.313 205 T CA -0.701 61.399 62.100 -0.000 0.000 1.012 205 T CB 1.252 70.107 68.868 -0.021 0.000 1.298 205 T HN 1.182 nan 8.240 nan 0.000 0.502 206 V N -1.493 118.429 119.914 0.013 0.000 3.102 206 V HA 0.986 5.106 4.120 -0.000 0.000 0.312 206 V C -0.239 175.852 176.094 -0.005 0.000 1.135 206 V CA -0.558 61.754 62.300 0.019 0.000 1.022 206 V CB 1.561 33.416 31.823 0.054 0.000 1.056 206 V HN 1.458 nan 8.190 nan 0.000 0.436 207 T N -0.818 113.735 114.554 -0.001 0.000 2.815 207 T HA 0.580 4.930 4.350 -0.000 0.000 0.289 207 T C -2.140 172.557 174.700 -0.005 0.000 1.000 207 T CA -1.877 60.210 62.100 -0.021 0.000 0.958 207 T CB 1.682 70.538 68.868 -0.019 0.000 0.944 207 T HN 0.522 nan 8.240 nan 0.000 0.442 208 P HA -0.069 nan 4.420 nan 0.000 0.217 208 P C 1.511 178.824 177.300 0.021 0.000 1.148 208 P CA 1.012 64.114 63.100 0.004 0.000 0.828 208 P CB 0.072 31.728 31.700 -0.074 0.000 0.783 209 T N -1.372 113.181 114.554 -0.001 0.000 2.985 209 T HA -0.051 4.299 4.350 -0.000 0.000 0.266 209 T C 0.851 175.559 174.700 0.013 0.000 1.076 209 T CA 0.404 62.508 62.100 0.007 0.000 1.135 209 T CB -0.429 68.435 68.868 -0.006 0.000 0.890 209 T HN 0.072 nan 8.240 nan 0.000 0.480 210 K N 2.133 122.540 120.400 0.012 0.000 2.436 210 K HA 0.225 4.545 4.320 -0.000 0.000 0.282 210 K C -0.708 175.903 176.600 0.018 0.000 1.044 210 K CA -0.161 56.134 56.287 0.014 0.000 1.028 210 K CB 0.303 32.810 32.500 0.012 0.000 0.919 210 K HN -0.011 nan 8.250 nan 0.000 0.474 224 Y N 2.228 122.525 120.300 -0.005 0.000 2.425 224 Y HA 0.683 5.233 4.550 -0.000 0.000 0.344 224 Y C -1.302 174.603 175.900 0.007 0.000 0.969 224 Y CA -0.757 57.349 58.100 0.010 0.000 1.052 224 Y CB 1.825 40.306 38.460 0.036 0.000 1.215 224 Y HN 0.142 nan 8.280 nan 0.000 0.451 225 E N 4.900 124.656 120.200 -0.740 0.000 2.304 225 E HA 0.254 4.604 4.350 -0.000 0.000 0.277 225 E C -2.246 173.924 176.600 -0.716 0.000 0.898 225 E CA -0.514 55.543 56.400 -0.572 0.000 0.764 225 E CB 1.773 31.314 29.700 -0.266 0.000 1.216 225 E HN 0.769 nan 8.360 nan 0.000 0.419 226 N N 2.557 120.938 118.700 -0.531 0.000 2.558 226 N HA 0.302 5.042 4.740 -0.000 0.000 0.285 226 N C -1.666 173.727 175.510 -0.194 0.000 1.112 226 N CA -0.137 52.705 53.050 -0.346 0.000 0.857 226 N CB 1.365 39.665 38.487 -0.312 0.000 1.376 226 N HN 0.515 nan 8.380 nan 0.000 0.526 227 T N -0.135 114.335 114.554 -0.141 0.000 2.907 227 T HA 0.497 4.847 4.350 -0.000 0.000 0.290 227 T C -0.070 174.595 174.700 -0.059 0.000 1.066 227 T CA -0.901 61.136 62.100 -0.105 0.000 1.012 227 T CB 0.727 69.533 68.868 -0.103 0.000 1.184 227 T HN 0.237 nan 8.240 nan 0.000 0.522 228 L N 2.879 124.078 121.223 -0.039 0.000 2.530 228 L HA 0.180 4.520 4.340 -0.000 0.000 0.273 228 L C 1.586 178.489 176.870 0.056 0.000 1.141 228 L CA -0.768 54.085 54.840 0.021 0.000 0.905 228 L CB 0.383 42.486 42.059 0.072 0.000 1.202 228 L HN 0.685 nan 8.230 nan 0.000 0.473 229 K N 1.876 122.294 120.400 0.030 0.000 2.113 229 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 229 K C 1.087 177.712 176.600 0.043 0.000 1.047 229 K CA 1.458 57.761 56.287 0.025 0.000 0.928 229 K CB -0.073 32.434 32.500 0.012 0.000 0.716 229 K HN 0.584 nan 8.250 nan 0.000 0.446 230 N N -0.285 118.448 118.700 0.054 0.000 2.236 230 N HA -0.005 4.735 4.740 -0.000 0.000 0.196 230 N C -0.086 175.445 175.510 0.034 0.000 1.114 230 N CA -0.207 52.862 53.050 0.031 0.000 0.859 230 N CB 0.184 38.679 38.487 0.014 0.000 0.982 230 N HN 0.026 nan 8.380 nan 0.000 0.493 231 F N 2.523 122.444 119.950 -0.049 0.000 2.572 231 F HA 0.076 4.603 4.527 0.000 0.000 0.370 231 F C 0.498 176.237 175.800 -0.102 0.000 1.103 231 F CA 0.474 58.431 58.000 -0.072 0.000 1.286 231 F CB 0.505 39.465 39.000 -0.067 0.000 1.105 231 F HN -0.232 nan 8.300 nan 0.000 0.583 232 K N 6.662 126.640 120.400 -0.704 0.000 2.569 232 K HA 0.370 4.690 4.320 -0.000 0.000 0.259 232 K C -1.555 174.643 176.600 -0.669 0.000 0.932 232 K CA -0.695 55.340 56.287 -0.420 0.000 0.833 232 K CB 1.234 33.597 32.500 -0.228 0.000 1.340 232 K HN 0.634 nan 8.250 nan 0.000 0.429 233 I N 4.916 125.200 120.570 -0.477 0.000 2.379 233 I HA 0.175 4.345 4.170 -0.000 0.000 0.290 233 I C 1.131 177.083 176.117 -0.276 0.000 1.063 233 I CA 0.048 61.008 61.300 -0.566 0.000 1.351 233 I CB 0.732 38.475 38.000 -0.428 0.000 1.410 233 I HN 0.565 nan 8.210 nan 0.000 0.505 234 R N 4.644 125.009 120.500 -0.225 0.000 2.394 234 R HA 0.174 4.514 4.340 -0.000 0.000 0.220 234 R C -0.313 176.036 176.300 0.083 0.000 0.887 234 R CA 0.108 56.174 56.100 -0.058 0.000 1.034 234 R CB 0.682 30.941 30.300 -0.070 0.000 1.179 234 R HN 0.709 nan 8.270 nan 0.000 0.561 235 E N 0.460 120.775 120.200 0.191 0.000 2.390 235 E HA 0.248 4.598 4.350 -0.000 0.000 0.277 235 E C -1.484 175.457 176.600 0.569 0.000 0.939 235 E CA -0.955 55.687 56.400 0.403 0.000 0.769 235 E CB 1.779 31.768 29.700 0.481 0.000 1.251 235 E HN -0.148 nan 8.360 nan 0.000 0.450 236 Q N 1.570 121.648 119.800 0.464 0.000 2.356 236 Q HA 0.194 4.534 4.340 -0.000 0.000 0.270 236 Q C -1.286 174.551 176.000 -0.272 0.000 1.058 236 Q CA -0.797 55.155 55.803 0.248 0.000 0.802 236 Q CB 2.280 31.255 28.738 0.394 0.000 1.303 236 Q HN 0.621 nan 8.270 nan 0.000 0.444 237 Q N 3.589 122.916 119.800 -0.788 0.000 2.294 237 Q HA 0.243 4.583 4.340 -0.000 0.000 0.257 237 Q C -0.932 174.949 176.000 -0.197 0.000 0.955 237 Q CA -0.061 55.180 55.803 -0.937 0.000 0.936 237 Q CB 0.322 28.449 28.738 -1.018 0.000 1.188 237 Q HN 0.751 nan 8.270 nan 0.000 0.420 238 F N 1.615 121.509 119.950 -0.094 0.000 2.975 238 F HA 0.350 4.876 4.527 -0.000 0.000 0.366 238 F C -0.418 175.317 175.800 -0.108 0.000 1.071 238 F CA -0.560 57.389 58.000 -0.084 0.000 1.102 238 F CB 0.408 39.371 39.000 -0.061 0.000 1.176 238 F HN 0.474 nan 8.300 nan 0.000 0.545 239 D N 0.192 120.472 120.400 -0.199 0.000 2.914 239 D HA 0.256 4.896 4.640 -0.000 0.000 0.349 239 D C -0.750 175.369 176.300 -0.300 0.000 1.540 239 D CA -0.094 53.835 54.000 -0.119 0.000 0.778 239 D CB -0.713 40.111 40.800 0.039 0.000 1.213 239 D HN 0.504 nan 8.370 nan 0.000 0.451 240 N N -1.745 116.734 118.700 -0.369 0.000 3.046 240 N HA 0.306 5.046 4.740 -0.000 0.000 0.243 240 N C -0.654 174.653 175.510 -0.338 0.000 1.452 240 N CA -0.645 52.060 53.050 -0.574 0.000 0.882 240 N CB 0.754 38.425 38.487 -1.360 0.000 1.425 240 N HN -0.142 nan 8.380 nan 0.000 0.517 241 S N -1.928 113.597 115.700 -0.292 0.000 2.537 241 S HA 0.192 4.662 4.470 -0.000 0.000 0.246 241 S C -0.675 174.042 174.600 0.195 0.000 1.036 241 S CA -0.721 57.481 58.200 0.004 0.000 1.041 241 S CB -0.619 62.608 63.200 0.045 0.000 0.799 241 S HN 0.569 nan 8.310 nan 0.000 0.456 242 W N 2.163 123.557 121.300 0.156 0.000 3.066 242 W HA 0.264 4.924 4.660 -0.000 0.000 0.442 242 W C 1.745 178.404 176.519 0.233 0.000 0.820 242 W CA -2.150 55.291 57.345 0.161 0.000 2.047 242 W CB -2.011 27.541 29.460 0.153 0.000 0.980 242 W HN 0.597 nan 8.180 nan 0.000 0.825 243 C N -0.601 118.857 119.300 0.263 0.000 2.401 243 C HA -0.080 4.380 4.460 -0.000 0.000 0.276 243 C C 2.738 177.717 174.990 -0.017 0.000 1.233 243 C CA 1.460 60.491 59.018 0.022 0.000 1.753 243 C CB -1.299 26.320 27.740 -0.202 0.000 2.029 243 C HN 0.373 nan 8.230 nan 0.000 0.478 244 A N 1.736 124.548 122.820 -0.013 0.000 1.873 244 A HA 0.226 4.546 4.320 -0.000 0.000 0.215 244 A C 2.558 180.130 177.584 -0.020 0.000 1.186 244 A CA 2.107 54.113 52.037 -0.051 0.000 0.616 244 A CB -1.611 17.347 19.000 -0.069 0.000 0.823 244 A HN 0.733 nan 8.150 nan 0.000 0.442 245 G N -1.283 107.511 108.800 -0.011 0.000 2.440 245 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.218 245 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.218 245 G C 1.381 176.250 174.900 -0.052 0.000 1.154 245 G CA 1.101 46.128 45.100 -0.121 0.000 0.767 245 G HN 0.406 nan 8.290 nan 0.000 0.552 246 F N 1.714 121.709 119.950 0.076 0.000 2.134 246 F HA -0.063 4.464 4.527 -0.000 0.000 0.299 246 F C 3.121 179.067 175.800 0.244 0.000 1.097 246 F CA 1.596 59.699 58.000 0.172 0.000 1.264 246 F CB -0.149 38.925 39.000 0.124 0.000 1.001 246 F HN 0.090 nan 8.300 nan 0.000 0.479 247 S N -0.172 115.692 115.700 0.274 0.000 2.368 247 S HA -0.181 4.289 4.470 -0.000 0.000 0.224 247 S C 2.066 176.780 174.600 0.190 0.000 1.029 247 S CA 1.249 59.594 58.200 0.242 0.000 0.988 247 S CB -0.319 62.895 63.200 0.024 0.000 0.838 247 S HN 0.302 nan 8.310 nan 0.000 0.462 248 M N 1.074 120.719 119.600 0.075 0.000 2.175 248 M HA -0.042 4.438 4.480 -0.000 0.000 0.264 248 M C 2.550 178.839 176.300 -0.020 0.000 1.063 248 M CA 1.259 56.568 55.300 0.016 0.000 1.119 248 M CB -0.620 31.963 32.600 -0.029 0.000 1.377 248 M HN 0.401 nan 8.290 nan 0.000 0.415 249 A N 0.606 123.426 122.820 0.000 0.000 1.908 249 A HA -0.088 4.231 4.320 -0.000 0.000 0.218 249 A C 2.361 179.945 177.584 -0.001 0.000 1.181 249 A CA 2.051 54.092 52.037 0.007 0.000 0.627 249 A CB -0.900 18.110 19.000 0.016 0.000 0.818 249 A HN 0.496 nan 8.150 nan 0.000 0.445 250 A N -0.518 122.326 122.820 0.040 0.000 1.930 250 A HA 0.038 4.358 4.320 -0.000 0.000 0.217 250 A C 2.181 179.712 177.584 -0.089 0.000 1.175 250 A CA 1.387 53.337 52.037 -0.146 0.000 0.627 250 A CB -0.524 18.362 19.000 -0.190 0.000 0.815 250 A HN 0.464 nan 8.150 nan 0.000 0.443 251 L N -0.772 120.509 121.223 0.096 0.000 2.027 251 L HA -0.135 4.205 4.340 -0.000 0.000 0.206 251 L C 2.551 179.414 176.870 -0.012 0.000 1.074 251 L CA 0.975 55.886 54.840 0.118 0.000 0.745 251 L CB -0.498 41.627 42.059 0.111 0.000 0.898 251 L HN 0.357 nan 8.230 nan 0.000 0.433 252 L N -0.341 120.805 121.223 -0.129 0.000 2.083 252 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 252 L C 2.323 179.107 176.870 -0.143 0.000 1.083 252 L CA 0.923 55.593 54.840 -0.284 0.000 0.752 252 L CB -0.568 41.014 42.059 -0.795 0.000 0.899 252 L HN 0.351 nan 8.230 nan 0.000 0.433 253 N N 0.032 118.701 118.700 -0.051 0.000 2.244 253 N HA -0.122 4.618 4.740 -0.000 0.000 0.183 253 N C 1.779 177.284 175.510 -0.009 0.000 1.016 253 N CA 1.409 54.490 53.050 0.052 0.000 0.866 253 N CB -0.073 38.417 38.487 0.005 0.000 0.980 253 N HN 0.331 nan 8.380 nan 0.000 0.430 254 A N 0.341 123.139 122.820 -0.037 0.000 1.874 254 A HA -0.072 4.248 4.320 -0.000 0.000 0.214 254 A C 2.262 179.861 177.584 0.027 0.000 1.189 254 A CA 1.912 53.952 52.037 0.004 0.000 0.615 254 A CB -1.014 18.045 19.000 0.098 0.000 0.830 254 A HN 0.442 nan 8.150 nan 0.000 0.443 255 T N -2.651 111.914 114.554 0.019 0.000 3.072 255 T HA 0.066 4.416 4.350 -0.000 0.000 0.266 255 T C 1.129 175.837 174.700 0.014 0.000 1.127 255 T CA 1.198 63.304 62.100 0.011 0.000 1.107 255 T CB -0.108 68.756 68.868 -0.007 0.000 0.910 255 T HN 0.417 nan 8.240 nan 0.000 0.513 256 K N 1.220 121.636 120.400 0.028 0.000 2.413 256 K HA 0.213 4.533 4.320 -0.000 0.000 0.204 256 K C 0.282 176.913 176.600 0.051 0.000 1.041 256 K CA -0.230 56.089 56.287 0.052 0.000 1.082 256 K CB 0.019 32.583 32.500 0.105 0.000 0.871 256 K HN 0.509 nan 8.250 nan 0.000 0.535 257 N N 2.015 120.736 118.700 0.035 0.000 2.686 257 N HA -0.201 4.539 4.740 -0.000 0.000 0.261 257 N C -0.952 174.573 175.510 0.027 0.000 1.001 257 N CA 0.800 53.864 53.050 0.022 0.000 0.764 257 N CB -0.239 38.258 38.487 0.016 0.000 0.898 257 N HN 0.244 nan 8.380 nan 0.000 0.544 258 T N -0.524 114.056 114.554 0.043 0.000 2.778 258 T HA 0.414 4.764 4.350 -0.000 0.000 0.293 258 T C -0.782 173.938 174.700 0.033 0.000 1.144 258 T CA 0.115 62.239 62.100 0.039 0.000 1.010 258 T CB 1.279 70.184 68.868 0.062 0.000 1.325 258 T HN 0.337 nan 8.240 nan 0.000 0.515 259 D N -0.800 119.605 120.400 0.007 0.000 2.582 259 D HA 0.126 4.766 4.640 -0.000 0.000 0.246 259 D C 1.277 177.566 176.300 -0.019 0.000 1.334 259 D CA 0.325 54.323 54.000 -0.004 0.000 0.805 259 D CB -0.274 40.512 40.800 -0.023 0.000 1.087 259 D HN 0.525 nan 8.370 nan 0.000 0.499 260 T N -3.296 111.219 114.554 -0.065 0.000 3.067 260 T HA 0.080 4.429 4.350 -0.000 0.000 0.257 260 T C 0.391 174.977 174.700 -0.190 0.000 1.105 260 T CA 0.171 62.174 62.100 -0.162 0.000 1.104 260 T CB -0.565 68.140 68.868 -0.273 0.000 0.925 260 T HN 0.034 nan 8.240 nan 0.000 0.498 261 Y N 3.512 123.803 120.300 -0.016 0.000 2.309 261 Y HA 0.488 5.038 4.550 0.000 0.000 0.327 261 Y C 0.615 176.488 175.900 -0.046 0.000 1.172 261 Y CA -0.915 57.177 58.100 -0.013 0.000 1.280 261 Y CB 0.716 39.181 38.460 0.009 0.000 1.234 261 Y HN 0.494 nan 8.280 nan 0.000 0.512 262 N N -0.695 118.056 118.700 0.085 0.000 2.591 262 N HA 0.551 5.291 4.740 -0.000 0.000 0.263 262 N C -0.239 175.170 175.510 -0.169 0.000 1.308 262 N CA -0.488 52.540 53.050 -0.036 0.000 0.837 262 N CB 1.082 39.556 38.487 -0.020 0.000 1.548 262 N HN 0.498 nan 8.380 nan 0.000 0.493 263 A N -0.148 122.442 122.820 -0.385 0.000 1.908 263 A HA -0.291 4.028 4.320 -0.000 0.000 0.218 263 A C 1.871 179.100 177.584 -0.592 0.000 1.181 263 A CA 1.872 53.563 52.037 -0.576 0.000 0.627 263 A CB -1.412 16.857 19.000 -1.218 0.000 0.818 263 A HN 0.895 nan 8.150 nan 0.000 0.445 264 H N 0.301 119.078 119.070 -0.488 0.000 2.290 264 H HA -0.151 4.405 4.556 -0.000 0.000 0.298 264 H C 1.375 176.430 175.328 -0.455 0.000 1.087 264 H CA 2.061 57.764 56.048 -0.576 0.000 1.291 264 H CB -0.284 29.392 29.762 -0.143 0.000 1.369 264 H HN 0.399 nan 8.280 nan 0.000 0.492 265 D N 0.617 120.950 120.400 -0.111 0.000 2.144 265 D HA -0.110 4.529 4.640 -0.000 0.000 0.199 265 D C 2.572 178.727 176.300 -0.242 0.000 0.984 265 D CA 0.942 54.884 54.000 -0.096 0.000 0.834 265 D CB -0.240 40.566 40.800 0.010 0.000 0.955 265 D HN 0.480 nan 8.370 nan 0.000 0.465 266 I N 0.377 120.745 120.570 -0.337 0.000 2.202 266 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 266 I C 2.241 178.028 176.117 -0.550 0.000 1.091 266 I CA 0.729 61.725 61.300 -0.508 0.000 1.368 266 I CB -0.167 37.451 38.000 -0.636 0.000 1.058 266 I HN -0.031 nan 8.210 nan 0.000 0.410 267 M N 0.156 119.363 119.600 -0.655 0.000 2.159 267 M HA -0.191 4.289 4.480 -0.000 0.000 0.263 267 M C 2.356 178.403 176.300 -0.422 0.000 1.063 267 M CA 1.573 56.502 55.300 -0.619 0.000 1.110 267 M CB -1.437 30.505 32.600 -1.097 0.000 1.374 267 M HN 0.145 nan 8.290 nan 0.000 0.411 268 R N 0.482 120.685 120.500 -0.496 0.000 2.096 268 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 268 R C 1.879 178.075 176.300 -0.173 0.000 1.127 268 R CA 2.037 57.950 56.100 -0.310 0.000 0.968 268 R CB -1.179 28.931 30.300 -0.317 0.000 0.861 268 R HN 0.318 nan 8.270 nan 0.000 0.440 269 T N 0.833 115.278 114.554 -0.181 0.000 2.867 269 T HA 0.003 4.353 4.350 -0.000 0.000 0.268 269 T C 1.572 176.185 174.700 -0.144 0.000 1.057 269 T CA 1.383 63.428 62.100 -0.092 0.000 1.136 269 T CB -0.064 68.818 68.868 0.023 0.000 0.874 269 T HN 0.165 nan 8.240 nan 0.000 0.466 270 L N -0.968 120.080 121.223 -0.291 0.000 2.270 270 L HA 0.098 4.438 4.340 -0.000 0.000 0.210 270 L C 0.114 176.585 176.870 -0.664 0.000 1.104 270 L CA 0.851 55.393 54.840 -0.498 0.000 0.804 270 L CB -0.001 41.626 42.059 -0.721 0.000 0.937 270 L HN 0.260 nan 8.230 nan 0.000 0.450 271 Y N -0.603 119.644 120.300 -0.087 0.000 2.584 271 Y HA 0.267 4.817 4.550 -0.000 0.000 0.358 271 Y C -1.686 174.181 175.900 -0.055 0.000 1.028 271 Y CA -2.589 55.478 58.100 -0.054 0.000 1.148 271 Y CB 0.076 38.504 38.460 -0.053 0.000 1.126 271 Y HN -0.079 nan 8.280 nan 0.000 0.658 272 P HA -0.100 nan 4.420 nan 0.000 0.230 272 P C 0.212 177.543 177.300 0.052 0.000 1.158 272 P CA 1.260 64.380 63.100 0.033 0.000 0.769 272 P CB 0.534 32.241 31.700 0.012 0.000 0.807 273 E N -0.795 119.452 120.200 0.078 0.000 2.501 273 E HA 0.143 4.493 4.350 -0.000 0.000 0.201 273 E C -0.003 176.634 176.600 0.063 0.000 1.016 273 E CA -0.219 56.220 56.400 0.065 0.000 0.920 273 E CB 0.721 30.459 29.700 0.063 0.000 1.023 273 E HN 0.051 nan 8.360 nan 0.000 0.474 274 V N 2.175 122.133 119.914 0.073 0.000 2.539 274 V HA 0.113 4.233 4.120 -0.000 0.000 0.292 274 V C 0.542 176.666 176.094 0.049 0.000 1.045 274 V CA -0.766 61.560 62.300 0.044 0.000 0.945 274 V CB 1.593 33.423 31.823 0.011 0.000 0.993 274 V HN 0.213 nan 8.190 nan 0.000 0.464 275 S N 3.168 118.895 115.700 0.045 0.000 2.584 275 S HA 0.148 4.618 4.470 -0.000 0.000 0.270 275 S C 0.827 175.477 174.600 0.082 0.000 1.346 275 S CA -0.402 57.832 58.200 0.058 0.000 1.018 275 S CB 0.695 63.924 63.200 0.048 0.000 0.899 275 S HN 0.697 nan 8.310 nan 0.000 0.542 276 E N 0.317 120.578 120.200 0.102 0.000 2.401 276 E HA -0.150 4.200 4.350 -0.000 0.000 0.199 276 E C 1.594 178.281 176.600 0.144 0.000 1.023 276 E CA 0.845 57.336 56.400 0.151 0.000 0.859 276 E CB -0.127 29.666 29.700 0.154 0.000 0.780 276 E HN 0.853 nan 8.360 nan 0.000 0.523 277 Q N -0.236 119.623 119.800 0.097 0.000 2.396 277 Q HA -0.030 4.310 4.340 -0.000 0.000 0.209 277 Q C 0.763 176.802 176.000 0.065 0.000 0.906 277 Q CA 0.341 56.190 55.803 0.076 0.000 0.927 277 Q CB 0.599 29.369 28.738 0.052 0.000 1.069 277 Q HN 0.062 nan 8.270 nan 0.000 0.523 278 D N 0.051 120.490 120.400 0.066 0.000 2.369 278 D HA -0.016 4.624 4.640 -0.000 0.000 0.211 278 D C 1.485 177.828 176.300 0.071 0.000 1.077 278 D CA 0.015 54.042 54.000 0.045 0.000 0.842 278 D CB 0.710 41.520 40.800 0.017 0.000 0.947 278 D HN 0.204 nan 8.370 nan 0.000 0.509 279 L N 1.662 122.970 121.223 0.143 0.000 2.046 279 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 279 L C -0.992 176.179 176.870 0.501 0.000 1.077 279 L CA 1.916 56.908 54.840 0.254 0.000 0.747 279 L CB -1.108 41.120 42.059 0.281 0.000 0.896 279 L HN -0.097 nan 8.230 nan 0.000 0.432 280 P HA -0.093 nan 4.420 nan 0.000 0.221 280 P C 0.808 178.073 177.300 -0.059 0.000 1.145 280 P CA 1.225 64.271 63.100 -0.089 0.000 0.795 280 P CB -0.068 31.503 31.700 -0.215 0.000 0.775 281 N N -1.879 116.851 118.700 0.050 0.000 2.405 281 N HA -0.008 4.732 4.740 -0.000 0.000 0.175 281 N C 0.253 175.791 175.510 0.048 0.000 1.051 281 N CA 0.254 53.317 53.050 0.022 0.000 0.899 281 N CB -0.474 38.016 38.487 0.005 0.000 1.000 281 N HN 0.135 nan 8.380 nan 0.000 0.451 282 C N 2.073 121.408 119.300 0.058 0.000 2.653 282 C HA 0.497 4.957 4.460 -0.000 0.000 0.421 282 C C 1.133 176.168 174.990 0.075 0.000 1.334 282 C CA -0.827 58.148 59.018 -0.071 0.000 1.885 282 C CB -0.393 27.088 27.740 -0.433 0.000 2.645 282 C HN 0.333 nan 8.230 nan 0.000 0.601 283 A N 3.659 126.485 122.820 0.010 0.000 2.269 283 A HA 0.797 5.117 4.320 -0.000 0.000 0.327 283 A C 0.093 177.553 177.584 -0.208 0.000 1.112 283 A CA -0.268 51.721 52.037 -0.079 0.000 0.865 283 A CB 0.572 19.455 19.000 -0.195 0.000 1.227 283 A HN 0.807 nan 8.150 nan 0.000 0.498 284 T N 0.389 114.718 114.554 -0.375 0.000 2.925 284 T HA 0.701 5.051 4.350 -0.000 0.000 0.285 284 T C -1.177 173.103 174.700 -0.699 0.000 1.021 284 T CA 0.147 62.042 62.100 -0.342 0.000 1.042 284 T CB 0.539 69.312 68.868 -0.158 0.000 1.037 284 T HN 0.333 nan 8.240 nan 0.000 0.481 285 F N 0.749 120.752 119.950 0.090 0.000 2.588 285 F HA 0.420 4.947 4.527 -0.000 0.000 0.310 285 F C -1.867 173.965 175.800 0.053 0.000 1.082 285 F CA -2.342 55.708 58.000 0.082 0.000 0.929 285 F CB 1.528 40.583 39.000 0.092 0.000 1.254 285 F HN 0.326 nan 8.300 nan 0.000 0.455 286 P HA -0.303 nan 4.420 nan 0.000 0.221 286 P C 1.160 178.533 177.300 0.120 0.000 1.160 286 P CA 2.689 65.879 63.100 0.150 0.000 0.933 286 P CB -0.049 31.712 31.700 0.102 0.000 0.793 287 N N -0.776 117.993 118.700 0.115 0.000 2.094 287 N HA -0.246 4.494 4.740 -0.000 0.000 0.191 287 N C 1.683 177.241 175.510 0.081 0.000 1.023 287 N CA 1.765 54.863 53.050 0.079 0.000 0.857 287 N CB -1.253 37.270 38.487 0.061 0.000 1.013 287 N HN 0.289 nan 8.380 nan 0.000 0.426 288 Q N -0.430 119.431 119.800 0.101 0.000 2.079 288 Q HA -0.017 4.323 4.340 -0.000 0.000 0.200 288 Q C 2.212 178.255 176.000 0.071 0.000 0.974 288 Q CA 1.623 57.461 55.803 0.058 0.000 0.840 288 Q CB -0.180 28.571 28.738 0.021 0.000 0.898 288 Q HN 0.519 nan 8.270 nan 0.000 0.430 289 M N 0.190 119.836 119.600 0.075 0.000 2.065 289 M HA -0.208 4.272 4.480 -0.000 0.000 0.259 289 M C 2.189 178.563 176.300 0.125 0.000 1.069 289 M CA 1.576 56.930 55.300 0.090 0.000 1.110 289 M CB -0.380 32.265 32.600 0.075 0.000 1.328 289 M HN 0.203 nan 8.290 nan 0.000 0.405 290 I N -0.139 120.493 120.570 0.103 0.000 2.163 290 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 290 I C 2.562 178.723 176.117 0.073 0.000 1.085 290 I CA 1.607 62.961 61.300 0.090 0.000 1.347 290 I CB -0.546 37.496 38.000 0.070 0.000 1.044 290 I HN 0.420 nan 8.210 nan 0.000 0.408 291 E N 0.311 120.553 120.200 0.069 0.000 2.110 291 E HA -0.297 4.053 4.350 -0.000 0.000 0.193 291 E C 2.254 178.887 176.600 0.055 0.000 0.988 291 E CA 1.462 57.892 56.400 0.049 0.000 0.804 291 E CB -0.169 29.556 29.700 0.042 0.000 0.745 291 E HN 0.500 nan 8.360 nan 0.000 0.458 292 Y N 0.399 120.686 120.300 -0.022 0.000 2.163 292 Y HA -0.044 4.506 4.550 -0.000 0.000 0.288 292 Y C 2.150 178.041 175.900 -0.014 0.000 1.136 292 Y CA 1.966 60.048 58.100 -0.029 0.000 1.147 292 Y CB -0.726 37.703 38.460 -0.051 0.000 0.987 292 Y HN 0.081 nan 8.280 nan 0.000 0.509 293 G N 0.227 109.026 108.800 -0.002 0.000 2.442 293 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.219 293 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.219 293 G C 1.735 176.570 174.900 -0.109 0.000 1.141 293 G CA 1.049 46.106 45.100 -0.073 0.000 0.763 293 G HN 0.425 nan 8.290 nan 0.000 0.554 294 K N 0.982 121.345 120.400 -0.061 0.000 2.032 294 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 294 K C 2.773 179.319 176.600 -0.089 0.000 1.048 294 K CA 1.825 58.086 56.287 -0.044 0.000 0.927 294 K CB -0.275 32.215 32.500 -0.016 0.000 0.712 294 K HN 0.430 nan 8.250 nan 0.000 0.441 295 S N -0.011 115.598 115.700 -0.152 0.000 2.507 295 S HA -0.069 4.401 4.470 -0.000 0.000 0.235 295 S C 1.199 175.685 174.600 -0.190 0.000 0.988 295 S CA 0.599 58.700 58.200 -0.166 0.000 0.944 295 S CB 0.097 63.178 63.200 -0.198 0.000 0.762 295 S HN 0.296 nan 8.310 nan 0.000 0.526 296 Q N 0.592 120.251 119.800 -0.235 0.000 2.188 296 Q HA 0.338 4.678 4.340 -0.000 0.000 0.212 296 Q C 1.029 176.987 176.000 -0.069 0.000 0.846 296 Q CA 0.417 56.128 55.803 -0.154 0.000 0.989 296 Q CB 0.205 28.795 28.738 -0.246 0.000 1.114 296 Q HN 0.721 nan 8.270 nan 0.000 0.488 297 G N 1.966 110.732 108.800 -0.055 0.000 2.198 297 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.257 297 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.257 297 G C -0.153 174.744 174.900 -0.005 0.000 1.042 297 G CA -0.044 45.044 45.100 -0.019 0.000 0.791 297 G HN 0.073 nan 8.290 nan 0.000 0.502 298 R N -0.139 120.357 120.500 -0.006 0.000 2.575 298 R HA 0.390 4.730 4.340 -0.000 0.000 0.293 298 R C -1.460 174.884 176.300 0.073 0.000 0.983 298 R CA -0.958 55.159 56.100 0.027 0.000 0.887 298 R CB 1.635 31.936 30.300 0.002 0.000 1.184 298 R HN 0.204 nan 8.270 nan 0.000 0.445 299 D N 3.450 123.931 120.400 0.135 0.000 2.468 299 D HA 0.164 4.804 4.640 -0.000 0.000 0.218 299 D C -0.004 176.509 176.300 0.354 0.000 1.155 299 D CA -0.369 53.763 54.000 0.221 0.000 0.924 299 D CB 0.377 41.317 40.800 0.233 0.000 1.029 299 D HN 0.268 nan 8.370 nan 0.000 0.515 300 I N 3.917 124.655 120.570 0.279 0.000 2.441 300 I HA 0.179 4.349 4.170 -0.000 0.000 0.287 300 I C 0.664 177.023 176.117 0.404 0.000 1.049 300 I CA -0.139 61.337 61.300 0.295 0.000 1.381 300 I CB 0.381 38.484 38.000 0.171 0.000 1.409 300 I HN 0.382 nan 8.210 nan 0.000 0.523 301 H N 4.957 124.157 119.070 0.216 0.000 2.572 301 H HA 0.258 4.814 4.556 -0.000 0.000 0.359 301 H C -1.200 174.259 175.328 0.219 0.000 1.134 301 H CA -0.689 55.486 56.048 0.211 0.000 1.187 301 H CB 2.795 32.685 29.762 0.214 0.000 1.597 301 H HN 0.493 nan 8.280 nan 0.000 0.524 302 Y N 2.239 122.651 120.300 0.188 0.000 2.304 302 Y HA 0.163 4.713 4.550 -0.000 0.000 0.328 302 Y C -0.469 175.529 175.900 0.162 0.000 1.123 302 Y CA -0.382 57.811 58.100 0.154 0.000 1.218 302 Y CB 0.999 39.534 38.460 0.124 0.000 1.207 302 Y HN 0.552 nan 8.280 nan 0.000 0.495 303 Q N 5.601 124.999 119.800 -0.670 0.000 2.292 303 Q HA 0.234 4.574 4.340 -0.000 0.000 0.270 303 Q C -1.257 174.302 176.000 -0.735 0.000 1.024 303 Q CA -0.765 54.731 55.803 -0.511 0.000 0.768 303 Q CB 1.382 30.023 28.738 -0.161 0.000 1.250 303 Q HN 0.882 nan 8.270 nan 0.000 0.447 304 E N 2.616 122.492 120.200 -0.541 0.000 2.398 304 E HA 0.391 4.741 4.350 -0.000 0.000 0.263 304 E C 0.256 176.775 176.600 -0.135 0.000 1.046 304 E CA 1.146 57.402 56.400 -0.240 0.000 0.908 304 E CB 0.449 30.144 29.700 -0.009 0.000 0.963 304 E HN 0.901 nan 8.360 nan 0.000 0.431 305 G N 1.243 110.014 108.800 -0.048 0.000 2.693 305 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.226 305 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.226 305 G C -0.715 173.973 174.900 -0.354 0.000 1.354 305 G CA -0.383 44.642 45.100 -0.125 0.000 0.873 305 G HN 0.615 nan 8.290 nan 0.000 0.562 306 V N 3.485 123.107 119.914 -0.486 0.000 2.406 306 V HA 0.476 4.596 4.120 -0.000 0.000 0.272 306 V C -0.910 174.845 176.094 -0.564 0.000 1.043 306 V CA -0.493 61.269 62.300 -0.896 0.000 0.915 306 V CB 1.169 32.501 31.823 -0.818 0.000 0.988 306 V HN 0.794 nan 8.190 nan 0.000 0.466 307 P HA 0.129 nan 4.420 nan 0.000 0.269 307 P C -0.005 177.168 177.300 -0.211 0.000 1.209 307 P CA -0.073 62.870 63.100 -0.262 0.000 0.776 307 P CB 0.776 32.382 31.700 -0.156 0.000 0.876 308 S N 2.042 117.674 115.700 -0.114 0.000 2.584 308 S HA -0.046 4.424 4.470 -0.000 0.000 0.270 308 S C 1.205 175.813 174.600 0.013 0.000 1.346 308 S CA -0.347 57.828 58.200 -0.042 0.000 1.018 308 S CB 0.060 63.253 63.200 -0.013 0.000 0.899 308 S HN 0.536 nan 8.310 nan 0.000 0.542 309 Y N 2.398 122.668 120.300 -0.050 0.000 2.114 309 Y HA -0.262 4.288 4.550 -0.000 0.000 0.282 309 Y C 2.447 178.347 175.900 0.000 0.000 1.165 309 Y CA 2.425 60.517 58.100 -0.014 0.000 1.148 309 Y CB -0.586 37.872 38.460 -0.003 0.000 0.972 309 Y HN 0.892 nan 8.280 nan 0.000 0.504 310 N N -0.050 118.683 118.700 0.056 0.000 2.166 310 N HA -0.261 4.479 4.740 -0.000 0.000 0.186 310 N C 2.032 177.493 175.510 -0.082 0.000 1.019 310 N CA 1.385 54.414 53.050 -0.036 0.000 0.856 310 N CB -0.234 38.282 38.487 0.048 0.000 0.993 310 N HN 0.652 nan 8.380 nan 0.000 0.426 311 Q N 0.630 120.397 119.800 -0.056 0.000 2.084 311 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 311 Q C 2.028 177.980 176.000 -0.079 0.000 0.978 311 Q CA 1.343 57.115 55.803 -0.052 0.000 0.844 311 Q CB 0.129 28.843 28.738 -0.040 0.000 0.898 311 Q HN 0.151 nan 8.270 nan 0.000 0.426 312 V N 1.318 121.168 119.914 -0.107 0.000 2.407 312 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 312 V C 1.861 177.866 176.094 -0.148 0.000 1.055 312 V CA 2.164 64.397 62.300 -0.112 0.000 1.049 312 V CB -0.705 31.058 31.823 -0.101 0.000 0.662 312 V HN 0.513 nan 8.190 nan 0.000 0.455 313 D N -0.913 119.353 120.400 -0.224 0.000 2.097 313 D HA -0.188 4.452 4.640 -0.000 0.000 0.195 313 D C 2.302 178.550 176.300 -0.087 0.000 0.989 313 D CA 1.219 55.107 54.000 -0.187 0.000 0.827 313 D CB 0.029 40.685 40.800 -0.241 0.000 0.966 313 D HN 0.321 nan 8.370 nan 0.000 0.456 314 Q N -0.054 119.703 119.800 -0.072 0.000 2.016 314 Q HA -0.069 4.270 4.340 -0.000 0.000 0.200 314 Q C 2.656 178.633 176.000 -0.039 0.000 0.978 314 Q CA 0.733 56.513 55.803 -0.038 0.000 0.833 314 Q CB -0.528 28.196 28.738 -0.023 0.000 0.895 314 Q HN 0.430 nan 8.270 nan 0.000 0.427 315 L N 0.435 121.626 121.223 -0.054 0.000 2.079 315 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 315 L C 2.413 179.241 176.870 -0.070 0.000 1.081 315 L CA 1.372 56.168 54.840 -0.074 0.000 0.752 315 L CB -0.755 41.237 42.059 -0.111 0.000 0.896 315 L HN 0.226 nan 8.230 nan 0.000 0.433 316 T N -0.594 113.920 114.554 -0.067 0.000 2.788 316 T HA -0.178 4.171 4.350 -0.000 0.000 0.268 316 T C 1.915 176.591 174.700 -0.040 0.000 1.044 316 T CA 1.222 63.288 62.100 -0.058 0.000 1.139 316 T CB -0.049 68.776 68.868 -0.072 0.000 0.867 316 T HN 0.268 nan 8.240 nan 0.000 0.454 317 K N 0.673 121.054 120.400 -0.032 0.000 2.288 317 K HA -0.042 4.278 4.320 -0.000 0.000 0.201 317 K C 1.381 177.974 176.600 -0.011 0.000 1.048 317 K CA 0.918 57.197 56.287 -0.015 0.000 0.956 317 K CB 0.079 32.578 32.500 -0.003 0.000 0.746 317 K HN 0.181 nan 8.250 nan 0.000 0.461 318 D N 0.162 120.551 120.400 -0.018 0.000 2.340 318 D HA -0.051 4.589 4.640 -0.000 0.000 0.220 318 D C -0.199 176.090 176.300 -0.017 0.000 1.039 318 D CA 0.349 54.342 54.000 -0.012 0.000 0.866 318 D CB -0.079 40.716 40.800 -0.008 0.000 0.913 318 D HN 0.084 nan 8.370 nan 0.000 0.523 319 N N -0.309 118.377 118.700 -0.023 0.000 2.783 319 N HA -0.172 4.568 4.740 -0.000 0.000 0.247 319 N C -1.472 174.016 175.510 -0.036 0.000 1.089 319 N CA 0.161 53.200 53.050 -0.019 0.000 0.690 319 N CB -1.130 37.354 38.487 -0.005 0.000 0.991 319 N HN -0.096 nan 8.380 nan 0.000 0.552 320 V N 0.277 120.150 119.914 -0.069 0.000 2.417 320 V HA 0.740 4.859 4.120 -0.000 0.000 0.291 320 V C 1.358 177.384 176.094 -0.113 0.000 1.024 320 V CA -0.219 62.007 62.300 -0.124 0.000 0.861 320 V CB 1.519 33.205 31.823 -0.229 0.000 0.985 320 V HN 0.359 nan 8.190 nan 0.000 0.436 321 G N 4.800 113.547 108.800 -0.089 0.000 2.467 321 G HA2 0.618 4.578 3.960 -0.000 0.000 0.257 321 G HA3 0.618 4.578 3.960 -0.000 0.000 0.257 321 G C -0.662 174.199 174.900 -0.064 0.000 1.227 321 G CA -0.322 44.751 45.100 -0.045 0.000 0.835 321 G HN 0.628 nan 8.290 nan 0.000 0.556 322 I N 1.712 122.267 120.570 -0.025 0.000 2.447 322 I HA 0.278 4.448 4.170 -0.000 0.000 0.287 322 I C -0.162 175.958 176.117 0.005 0.000 1.023 322 I CA -0.454 60.842 61.300 -0.008 0.000 1.083 322 I CB 2.129 40.142 38.000 0.022 0.000 1.245 322 I HN 0.353 nan 8.210 nan 0.000 0.434 323 M N 7.096 126.696 119.600 -0.000 0.000 2.238 323 M HA 0.555 5.035 4.480 -0.000 0.000 0.350 323 M C -0.974 175.260 176.300 -0.111 0.000 1.138 323 M CA -0.516 54.751 55.300 -0.054 0.000 1.040 323 M CB 1.407 33.986 32.600 -0.034 0.000 1.639 323 M HN 0.458 nan 8.290 nan 0.000 0.451 324 I N 5.761 126.141 120.570 -0.317 0.000 2.441 324 I HA 0.208 4.378 4.170 -0.000 0.000 0.287 324 I C -0.805 175.003 176.117 -0.516 0.000 1.049 324 I CA -0.320 60.601 61.300 -0.632 0.000 1.381 324 I CB 0.731 38.002 38.000 -1.215 0.000 1.409 324 I HN 0.611 nan 8.210 nan 0.000 0.523 325 L N 6.752 127.695 121.223 -0.467 0.000 2.325 325 L HA 0.757 5.097 4.340 -0.000 0.000 0.281 325 L C -0.184 176.374 176.870 -0.520 0.000 1.004 325 L CA -0.392 54.184 54.840 -0.439 0.000 0.823 325 L CB 1.579 43.361 42.059 -0.463 0.000 1.236 325 L HN 0.689 nan 8.230 nan 0.000 0.415 326 A N 3.855 126.575 122.820 -0.167 0.000 2.515 326 A HA 0.874 5.194 4.320 -0.000 0.000 0.296 326 A C -1.286 176.567 177.584 0.448 0.000 1.094 326 A CA -0.530 51.593 52.037 0.143 0.000 0.718 326 A CB 2.189 21.235 19.000 0.078 0.000 1.307 326 A HN 0.707 nan 8.150 nan 0.000 0.408 327 Q N 0.033 120.095 119.800 0.437 0.000 2.418 327 Q HA 0.659 4.999 4.340 -0.000 0.000 0.282 327 Q C -0.522 175.274 176.000 -0.339 0.000 1.044 327 Q CA -0.644 55.239 55.803 0.133 0.000 0.813 327 Q CB 1.540 30.339 28.738 0.101 0.000 1.428 327 Q HN 0.764 nan 8.270 nan 0.000 0.402 328 S N 0.415 115.591 115.700 -0.873 0.000 2.575 328 S HA -0.007 4.463 4.470 -0.000 0.000 0.295 328 S C 0.863 175.292 174.600 -0.286 0.000 1.267 328 S CA -0.195 57.522 58.200 -0.806 0.000 1.074 328 S CB 0.408 63.289 63.200 -0.532 0.000 0.829 328 S HN 0.501 nan 8.310 nan 0.000 0.497 329 V N 5.301 125.110 119.914 -0.174 0.000 2.809 329 V HA -0.100 4.020 4.120 -0.000 0.000 0.256 329 V C 2.479 178.550 176.094 -0.037 0.000 1.080 329 V CA 1.823 64.091 62.300 -0.054 0.000 1.102 329 V CB -0.924 30.898 31.823 -0.002 0.000 0.705 329 V HN 1.022 nan 8.190 nan 0.000 0.475 330 S N -0.506 115.166 115.700 -0.046 0.000 2.387 330 S HA -0.113 4.357 4.470 -0.000 0.000 0.226 330 S C 1.111 175.704 174.600 -0.011 0.000 1.026 330 S CA 0.312 58.503 58.200 -0.016 0.000 0.972 330 S CB -0.324 62.876 63.200 0.000 0.000 0.814 330 S HN 0.700 nan 8.310 nan 0.000 0.477 331 Q N 1.545 121.332 119.800 -0.022 0.000 2.700 331 Q HA 0.116 4.456 4.340 -0.000 0.000 0.232 331 Q C -0.133 175.863 176.000 -0.006 0.000 1.110 331 Q CA -0.181 55.621 55.803 -0.002 0.000 1.026 331 Q CB -0.064 28.683 28.738 0.015 0.000 1.311 331 Q HN 0.450 nan 8.270 nan 0.000 0.583 332 N N 1.144 119.842 118.700 -0.003 0.000 2.429 332 N HA -0.016 4.724 4.740 -0.000 0.000 0.271 332 N C -2.081 173.417 175.510 -0.019 0.000 1.272 332 N CA -0.928 52.116 53.050 -0.010 0.000 0.921 332 N CB 0.698 39.177 38.487 -0.012 0.000 1.128 332 N HN 0.235 nan 8.380 nan 0.000 0.481 333 P HA -0.160 nan 4.420 nan 0.000 0.216 333 P C 0.254 177.537 177.300 -0.027 0.000 1.153 333 P CA 1.251 64.342 63.100 -0.016 0.000 0.858 333 P CB 0.196 31.896 31.700 0.000 0.000 0.789 334 N N -0.583 118.105 118.700 -0.021 0.000 2.461 334 N HA -0.064 4.675 4.740 -0.000 0.000 0.188 334 N C 0.094 175.578 175.510 -0.043 0.000 1.134 334 N CA 0.687 53.724 53.050 -0.023 0.000 0.878 334 N CB -0.319 38.162 38.487 -0.010 0.000 0.972 334 N HN 0.282 nan 8.380 nan 0.000 0.456 335 D N 0.728 121.093 120.400 -0.057 0.000 2.460 335 D HA 0.215 4.855 4.640 -0.000 0.000 0.268 335 D C -2.663 173.572 176.300 -0.108 0.000 1.153 335 D CA -2.153 51.809 54.000 -0.065 0.000 0.929 335 D CB 0.920 41.697 40.800 -0.037 0.000 1.015 335 D HN -0.156 nan 8.370 nan 0.000 0.502 336 P HA 0.027 nan 4.420 nan 0.000 0.245 336 P C -1.023 176.126 177.300 -0.252 0.000 1.670 336 P CA 0.085 62.893 63.100 -0.487 0.000 1.146 336 P CB -0.601 30.691 31.700 -0.680 0.000 1.954 337 H N 2.696 121.669 119.070 -0.162 0.000 2.562 337 H HA 0.277 4.833 4.556 -0.000 0.000 0.314 337 H C -0.362 175.042 175.328 0.128 0.000 1.079 337 H CA -1.044 55.012 56.048 0.013 0.000 1.349 337 H CB 0.370 30.148 29.762 0.027 0.000 1.432 337 H HN 0.019 nan 8.280 nan 0.000 0.479 338 L N 5.457 126.688 121.223 0.014 0.000 2.534 338 L HA 0.196 4.536 4.340 -0.000 0.000 0.271 338 L C 1.141 177.904 176.870 -0.180 0.000 1.178 338 L CA 1.230 56.106 54.840 0.059 0.000 0.907 338 L CB 0.404 42.577 42.059 0.189 0.000 1.164 338 L HN 0.999 nan 8.230 nan 0.000 0.482 339 G N 3.106 111.950 108.800 0.073 0.000 2.651 339 G HA2 0.047 4.007 3.960 -0.000 0.000 0.207 339 G HA3 0.047 4.007 3.960 -0.000 0.000 0.207 339 G C -0.316 174.766 174.900 0.304 0.000 1.131 339 G CA 0.299 45.549 45.100 0.250 0.000 0.816 339 G HN 0.650 nan 8.290 nan 0.000 0.534 340 H N -1.133 117.965 119.070 0.046 0.000 3.068 340 H HA 0.654 5.210 4.556 -0.000 0.000 0.342 340 H C -1.383 173.807 175.328 -0.230 0.000 1.284 340 H CA -0.337 55.597 56.048 -0.191 0.000 1.181 340 H CB 1.525 31.018 29.762 -0.448 0.000 1.898 340 H HN 0.295 nan 8.280 nan 0.000 0.540 341 A N 3.139 125.510 122.820 -0.749 0.000 2.386 341 A HA 0.744 5.064 4.320 -0.000 0.000 0.311 341 A C -1.690 175.409 177.584 -0.809 0.000 1.068 341 A CA -0.467 51.207 52.037 -0.604 0.000 0.743 341 A CB 0.940 19.737 19.000 -0.338 0.000 1.258 341 A HN 0.393 nan 8.150 nan 0.000 0.429 342 L N 0.296 121.147 121.223 -0.620 0.000 2.250 342 L HA 0.897 5.237 4.340 -0.000 0.000 0.252 342 L C 0.280 176.977 176.870 -0.288 0.000 1.054 342 L CA -0.416 54.105 54.840 -0.530 0.000 0.856 342 L CB 1.815 43.535 42.059 -0.565 0.000 1.443 342 L HN 0.872 nan 8.230 nan 0.000 0.427 343 A N 0.098 122.865 122.820 -0.088 0.000 2.318 343 A HA 0.752 5.072 4.320 -0.000 0.000 0.317 343 A C -0.873 176.716 177.584 0.009 0.000 1.159 343 A CA -0.600 51.477 52.037 0.067 0.000 0.799 343 A CB 1.021 20.266 19.000 0.407 0.000 1.194 343 A HN 0.357 nan 8.150 nan 0.000 0.479 344 V N 3.157 123.047 119.914 -0.039 0.000 2.583 344 V HA 0.156 4.276 4.120 -0.000 0.000 0.287 344 V C 0.901 176.906 176.094 -0.148 0.000 1.051 344 V CA 0.149 62.432 62.300 -0.027 0.000 1.010 344 V CB 1.423 33.267 31.823 0.034 0.000 0.988 344 V HN 0.731 nan 8.190 nan 0.000 0.478 345 V N 2.927 122.715 119.914 -0.209 0.000 3.570 345 V HA 0.581 4.701 4.120 -0.000 0.000 0.257 345 V C 0.879 176.851 176.094 -0.202 0.000 1.272 345 V CA 1.090 63.154 62.300 -0.394 0.000 1.079 345 V CB 0.184 31.637 31.823 -0.616 0.000 0.829 345 V HN 1.108 nan 8.190 nan 0.000 0.454 346 G N 0.766 109.497 108.800 -0.116 0.000 2.360 346 G HA2 0.229 4.189 3.960 -0.000 0.000 0.276 346 G HA3 0.229 4.189 3.960 -0.000 0.000 0.276 346 G C -2.000 172.861 174.900 -0.065 0.000 1.256 346 G CA -0.015 45.025 45.100 -0.100 0.000 0.890 346 G HN 0.305 nan 8.290 nan 0.000 0.486 347 N N -0.258 118.385 118.700 -0.094 0.000 2.647 347 N HA 0.832 5.572 4.740 -0.000 0.000 0.266 347 N C -0.619 174.886 175.510 -0.008 0.000 1.373 347 N CA -0.028 53.005 53.050 -0.027 0.000 0.807 347 N CB 1.954 40.326 38.487 -0.191 0.000 1.513 347 N HN 1.924 nan 8.380 nan 0.000 0.505 348 A N -0.140 122.784 122.820 0.175 0.000 2.599 348 A HA 0.640 4.960 4.320 -0.000 0.000 0.290 348 A C -1.604 176.122 177.584 0.237 0.000 1.101 348 A CA -0.797 51.309 52.037 0.115 0.000 0.674 348 A CB 1.625 20.590 19.000 -0.058 0.000 1.277 348 A HN 0.630 nan 8.150 nan 0.000 0.419 349 K N 1.293 121.804 120.400 0.185 0.000 2.535 349 K HA 0.665 4.985 4.320 -0.000 0.000 0.253 349 K C -1.675 174.925 176.600 0.001 0.000 0.953 349 K CA -0.241 56.097 56.287 0.086 0.000 0.863 349 K CB 0.865 33.451 32.500 0.142 0.000 1.111 349 K HN 0.611 nan 8.250 nan 0.000 0.431 350 I N 3.503 124.029 120.570 -0.074 0.000 2.433 350 I HA 0.183 4.353 4.170 -0.000 0.000 0.292 350 I C -0.009 176.082 176.117 -0.044 0.000 1.001 350 I CA -0.880 60.360 61.300 -0.100 0.000 1.119 350 I CB 1.671 39.516 38.000 -0.259 0.000 1.289 350 I HN 0.706 nan 8.210 nan 0.000 0.438 351 N N 4.134 122.819 118.700 -0.025 0.000 2.716 351 N HA -0.253 4.487 4.740 -0.000 0.000 0.250 351 N C 0.173 175.675 175.510 -0.014 0.000 1.033 351 N CA 1.520 54.565 53.050 -0.009 0.000 0.727 351 N CB -0.956 37.538 38.487 0.011 0.000 0.950 351 N HN 0.922 nan 8.380 nan 0.000 0.541 352 D N -1.508 118.878 120.400 -0.024 0.000 3.041 352 D HA -0.205 4.435 4.640 -0.000 0.000 0.220 352 D C -0.666 175.598 176.300 -0.061 0.000 1.157 352 D CA 1.481 55.458 54.000 -0.038 0.000 0.876 352 D CB -0.638 40.143 40.800 -0.031 0.000 1.107 352 D HN 0.663 nan 8.370 nan 0.000 0.422 353 Q N 0.017 119.778 119.800 -0.064 0.000 2.375 353 Q HA 0.404 4.744 4.340 -0.000 0.000 0.271 353 Q C -0.542 175.372 176.000 -0.144 0.000 1.074 353 Q CA -0.892 54.859 55.803 -0.087 0.000 0.808 353 Q CB 1.643 30.367 28.738 -0.024 0.000 1.327 353 Q HN 0.262 nan 8.270 nan 0.000 0.441 354 E N 2.480 122.529 120.200 -0.251 0.000 2.344 354 E HA 0.177 4.527 4.350 -0.000 0.000 0.270 354 E C -0.559 175.988 176.600 -0.088 0.000 1.021 354 E CA -0.008 56.148 56.400 -0.408 0.000 0.887 354 E CB 0.667 29.892 29.700 -0.792 0.000 0.997 354 E HN 0.116 nan 8.360 nan 0.000 0.429 355 K N 2.368 122.809 120.400 0.068 0.000 2.482 355 K HA 0.535 4.855 4.320 -0.000 0.000 0.257 355 K C -0.649 176.083 176.600 0.220 0.000 0.969 355 K CA -0.785 55.571 56.287 0.115 0.000 0.842 355 K CB 1.781 34.261 32.500 -0.033 0.000 1.359 355 K HN 0.373 nan 8.250 nan 0.000 0.441 356 L N 2.027 123.376 121.223 0.210 0.000 2.346 356 L HA 0.574 4.914 4.340 -0.000 0.000 0.274 356 L C -0.212 176.776 176.870 0.196 0.000 1.007 356 L CA -1.013 53.963 54.840 0.227 0.000 0.818 356 L CB 1.481 43.731 42.059 0.319 0.000 1.284 356 L HN 0.406 nan 8.230 nan 0.000 0.424 357 I N 2.776 123.410 120.570 0.106 0.000 2.377 357 I HA 0.405 4.575 4.170 -0.000 0.000 0.293 357 I C -0.860 175.296 176.117 0.066 0.000 0.987 357 I CA -0.597 60.704 61.300 0.001 0.000 1.185 357 I CB 1.321 39.268 38.000 -0.088 0.000 1.341 357 I HN 0.503 nan 8.210 nan 0.000 0.455 358 Y N 3.925 124.191 120.300 -0.056 0.000 2.689 358 Y HA 0.641 5.191 4.550 -0.000 0.000 0.333 358 Y C -1.873 174.045 175.900 0.031 0.000 1.190 358 Y CA -1.543 56.511 58.100 -0.075 0.000 1.063 358 Y CB 1.117 39.514 38.460 -0.104 0.000 1.294 358 Y HN 0.545 nan 8.280 nan 0.000 0.466 359 W N 3.575 124.907 121.300 0.053 0.000 2.619 359 W HA 0.496 5.156 4.660 0.000 0.000 0.327 359 W C -1.496 175.091 176.519 0.113 0.000 1.027 359 W CA -1.285 56.091 57.345 0.051 0.000 1.233 359 W CB 1.553 31.090 29.460 0.129 0.000 1.370 359 W HN 0.659 nan 8.180 nan 0.000 0.453 360 N N 7.359 125.847 118.700 -0.354 0.000 2.408 360 N HA 0.199 4.939 4.740 -0.000 0.000 0.257 360 N C -1.707 173.059 175.510 -1.240 0.000 1.064 360 N CA -1.655 51.024 53.050 -0.619 0.000 0.952 360 N CB 2.096 40.470 38.487 -0.189 0.000 1.093 360 N HN 0.189 nan 8.380 nan 0.000 0.490 361 P HA -0.117 nan 4.420 nan 0.000 0.219 361 P C 0.708 177.659 177.300 -0.582 0.000 1.145 361 P CA 1.148 63.391 63.100 -1.428 0.000 0.813 361 P CB 0.056 31.166 31.700 -0.983 0.000 0.771 362 W N -0.527 120.569 121.300 -0.339 0.000 2.800 362 W HA 0.083 4.743 4.660 -0.000 0.000 0.249 362 W C 0.148 176.673 176.519 0.010 0.000 1.294 362 W CA 0.258 57.526 57.345 -0.128 0.000 1.402 362 W CB -0.880 28.542 29.460 -0.064 0.000 1.126 362 W HN 0.071 nan 8.180 nan 0.000 0.652 363 D N -0.937 119.603 120.400 0.233 0.000 2.326 363 D HA 0.172 4.812 4.640 -0.000 0.000 0.251 363 D C 1.353 177.943 176.300 0.484 0.000 1.023 363 D CA 0.025 54.223 54.000 0.330 0.000 0.966 363 D CB 1.332 42.310 40.800 0.296 0.000 1.156 363 D HN -0.202 nan 8.370 nan 0.000 0.494 364 T N -3.198 111.569 114.554 0.356 0.000 3.069 364 T HA 0.249 4.599 4.350 -0.000 0.000 0.252 364 T C 0.408 175.263 174.700 0.257 0.000 1.053 364 T CA -0.060 62.221 62.100 0.301 0.000 0.964 364 T CB 0.469 69.455 68.868 0.196 0.000 1.005 364 T HN 0.315 nan 8.240 nan 0.000 0.532 365 E N 0.147 120.528 120.200 0.301 0.000 2.456 365 E HA 0.594 4.944 4.350 -0.000 0.000 0.276 365 E C -0.936 175.822 176.600 0.263 0.000 0.981 365 E CA -1.028 55.510 56.400 0.231 0.000 0.814 365 E CB 1.913 31.737 29.700 0.206 0.000 1.382 365 E HN 0.091 nan 8.360 nan 0.000 0.459 366 L N 0.444 121.753 121.223 0.143 0.000 2.479 366 L HA 0.425 4.765 4.340 -0.000 0.000 0.249 366 L C 0.102 176.920 176.870 -0.086 0.000 1.178 366 L CA -0.202 54.672 54.840 0.057 0.000 0.811 366 L CB 0.717 42.757 42.059 -0.031 0.000 1.187 366 L HN 0.390 nan 8.230 nan 0.000 0.480 367 S N 0.141 115.652 115.700 -0.314 0.000 2.570 367 S HA 0.708 5.178 4.470 -0.000 0.000 0.286 367 S C -0.765 173.544 174.600 -0.485 0.000 1.099 367 S CA -0.537 57.385 58.200 -0.463 0.000 0.913 367 S CB 2.106 64.822 63.200 -0.806 0.000 1.085 367 S HN 0.313 nan 8.310 nan 0.000 0.480 368 I N 1.836 122.269 120.570 -0.227 0.000 2.582 368 I HA 0.567 4.737 4.170 -0.000 0.000 0.292 368 I C -0.495 175.713 176.117 0.151 0.000 1.066 368 I CA -0.460 60.791 61.300 -0.081 0.000 1.053 368 I CB 2.128 40.033 38.000 -0.158 0.000 1.241 368 I HN 0.535 nan 8.210 nan 0.000 0.421 369 Q N 3.198 123.142 119.800 0.239 0.000 2.482 369 Q HA 0.283 4.622 4.340 -0.000 0.000 0.286 369 Q C -1.752 174.415 176.000 0.279 0.000 1.007 369 Q CA -0.852 55.160 55.803 0.348 0.000 0.801 369 Q CB 2.438 31.430 28.738 0.422 0.000 1.455 369 Q HN 0.547 nan 8.270 nan 0.000 0.398 370 D N 1.446 122.006 120.400 0.266 0.000 2.583 370 D HA 0.038 4.678 4.640 -0.000 0.000 0.232 370 D C 0.606 177.006 176.300 0.165 0.000 1.128 370 D CA 0.983 55.094 54.000 0.186 0.000 0.859 370 D CB 1.003 41.893 40.800 0.150 0.000 1.169 370 D HN 0.634 nan 8.370 nan 0.000 0.481 371 A N 3.295 126.192 122.820 0.128 0.000 2.015 371 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 371 A C 1.314 178.939 177.584 0.068 0.000 1.163 371 A CA 1.134 53.253 52.037 0.136 0.000 0.646 371 A CB -0.101 18.999 19.000 0.167 0.000 0.806 371 A HN 0.636 nan 8.150 nan 0.000 0.448 372 D N 0.069 120.496 120.400 0.045 0.000 2.395 372 D HA 0.064 4.704 4.640 -0.000 0.000 0.226 372 D C 0.214 176.530 176.300 0.027 0.000 1.146 372 D CA 0.449 54.456 54.000 0.012 0.000 0.830 372 D CB -0.616 40.183 40.800 -0.003 0.000 0.958 372 D HN 0.308 nan 8.370 nan 0.000 0.501 373 S N -0.530 115.210 115.700 0.068 0.000 2.525 373 S HA 0.454 4.924 4.470 -0.000 0.000 0.290 373 S C 0.631 175.297 174.600 0.111 0.000 1.152 373 S CA -0.533 57.720 58.200 0.088 0.000 1.072 373 S CB 1.720 64.993 63.200 0.122 0.000 1.027 373 S HN 0.113 nan 8.310 nan 0.000 0.500 374 S N 1.882 117.646 115.700 0.106 0.000 2.663 374 S HA 0.373 4.843 4.470 -0.000 0.000 0.243 374 S C -0.362 174.361 174.600 0.205 0.000 1.009 374 S CA -0.437 57.854 58.200 0.151 0.000 0.988 374 S CB -0.424 62.825 63.200 0.081 0.000 0.896 374 S HN 0.514 nan 8.310 nan 0.000 0.502 375 L N 1.887 123.217 121.223 0.179 0.000 2.362 375 L HA 0.608 4.948 4.340 -0.000 0.000 0.275 375 L C -0.831 176.150 176.870 0.184 0.000 0.998 375 L CA -0.805 54.143 54.840 0.181 0.000 0.820 375 L CB 1.788 43.935 42.059 0.147 0.000 1.270 375 L HN 0.324 nan 8.230 nan 0.000 0.415 376 L N 3.572 124.909 121.223 0.189 0.000 2.298 376 L HA 0.364 4.704 4.340 -0.000 0.000 0.284 376 L C -0.728 176.273 176.870 0.220 0.000 1.013 376 L CA -0.748 54.185 54.840 0.155 0.000 0.824 376 L CB 1.173 43.253 42.059 0.035 0.000 1.221 376 L HN 0.546 nan 8.230 nan 0.000 0.418 377 H N 4.041 123.193 119.070 0.137 0.000 2.723 377 H HA 0.484 5.040 4.556 -0.000 0.000 0.294 377 H C -0.554 174.877 175.328 0.171 0.000 1.079 377 H CA 0.049 56.186 56.048 0.149 0.000 1.411 377 H CB 0.554 30.375 29.762 0.099 0.000 1.439 377 H HN 0.426 nan 8.280 nan 0.000 0.474 378 L N 2.130 123.255 121.223 -0.165 0.000 2.664 378 L HA 0.449 4.789 4.340 -0.000 0.000 0.253 378 L C 0.648 177.510 176.870 -0.014 0.000 1.293 378 L CA -1.161 53.688 54.840 0.016 0.000 1.280 378 L CB 0.396 42.478 42.059 0.039 0.000 1.993 378 L HN 0.599 nan 8.230 nan 0.000 0.577 379 S N -1.171 114.520 115.700 -0.015 0.000 2.617 379 S HA 0.170 4.640 4.470 -0.000 0.000 0.259 379 S C 0.165 174.736 174.600 -0.048 0.000 1.301 379 S CA -0.290 57.727 58.200 -0.306 0.000 0.984 379 S CB 0.425 63.245 63.200 -0.633 0.000 0.954 379 S HN 0.555 nan 8.310 nan 0.000 0.572 380 F N 0.927 120.720 119.950 -0.263 0.000 3.084 380 F HA -0.286 4.241 4.527 -0.000 0.000 0.286 380 F C 0.600 176.387 175.800 -0.022 0.000 0.855 380 F CA 1.072 59.019 58.000 -0.089 0.000 1.091 380 F CB -2.173 36.800 39.000 -0.046 0.000 1.177 380 F HN 1.029 nan 8.300 nan 0.000 0.542 381 N N 0.555 119.235 118.700 -0.034 0.000 2.721 381 N HA -0.281 4.459 4.740 -0.000 0.000 0.249 381 N C -0.067 175.430 175.510 -0.022 0.000 1.072 381 N CA 1.488 54.531 53.050 -0.012 0.000 0.710 381 N CB -0.493 37.963 38.487 -0.051 0.000 0.993 381 N HN 0.706 nan 8.380 nan 0.000 0.547 382 R N 0.125 120.606 120.500 -0.033 0.000 2.486 382 R HA 0.409 4.749 4.340 -0.000 0.000 0.286 382 R C -0.817 175.542 176.300 0.097 0.000 0.999 382 R CA -0.624 55.535 56.100 0.099 0.000 0.993 382 R CB 0.917 31.396 30.300 0.297 0.000 1.084 382 R HN 0.164 nan 8.270 nan 0.000 0.487 383 D N 2.003 122.510 120.400 0.177 0.000 2.481 383 D HA 0.178 4.818 4.640 -0.000 0.000 0.246 383 D C -1.043 175.394 176.300 0.229 0.000 1.109 383 D CA -0.277 53.864 54.000 0.235 0.000 0.845 383 D CB 1.466 42.388 40.800 0.203 0.000 1.160 383 D HN 0.284 nan 8.370 nan 0.000 0.534 384 Y N 1.337 121.693 120.300 0.093 0.000 2.320 384 Y HA 0.154 4.704 4.550 -0.000 0.000 0.334 384 Y C 1.019 176.994 175.900 0.126 0.000 1.055 384 Y CA -0.642 57.520 58.100 0.104 0.000 1.143 384 Y CB 1.025 39.536 38.460 0.085 0.000 1.193 384 Y HN 0.232 nan 8.280 nan 0.000 0.477 385 N N 2.782 121.620 118.700 0.230 0.000 2.472 385 N HA -0.009 4.731 4.740 -0.000 0.000 0.277 385 N C -0.914 174.803 175.510 0.346 0.000 1.081 385 N CA -0.506 52.696 53.050 0.253 0.000 0.973 385 N CB 0.529 39.137 38.487 0.202 0.000 1.105 385 N HN 0.682 nan 8.380 nan 0.000 0.470 386 W N 7.327 128.677 121.300 0.083 0.000 2.351 386 W HA 0.070 4.730 4.660 -0.000 0.000 0.421 386 W C -0.046 176.492 176.519 0.031 0.000 1.000 386 W CA -1.003 56.339 57.345 -0.005 0.000 1.610 386 W CB -0.888 28.536 29.460 -0.060 0.000 1.700 386 W HN 0.598 nan 8.180 nan 0.000 0.351 387 Y N 3.322 123.863 120.300 0.401 0.000 2.475 387 Y HA 0.470 5.020 4.550 -0.000 0.000 0.289 387 Y C 0.922 176.987 175.900 0.275 0.000 1.121 387 Y CA 0.581 58.839 58.100 0.265 0.000 1.257 387 Y CB -0.307 38.282 38.460 0.215 0.000 1.026 387 Y HN 0.187 nan 8.280 nan 0.000 0.555 388 G N -0.839 107.979 108.800 0.031 0.000 2.489 388 G HA2 0.537 4.497 3.960 -0.000 0.000 0.305 388 G HA3 0.537 4.497 3.960 -0.000 0.000 0.305 388 G C -1.670 173.318 174.900 0.146 0.000 1.311 388 G CA -0.541 44.607 45.100 0.080 0.000 0.813 388 G HN 0.161 nan 8.290 nan 0.000 0.480 389 S N -0.593 115.148 115.700 0.068 0.000 2.596 389 S HA 0.673 5.142 4.470 -0.000 0.000 0.270 389 S C -0.894 173.783 174.600 0.129 0.000 1.155 389 S CA -0.801 57.485 58.200 0.144 0.000 0.827 389 S CB 1.791 65.116 63.200 0.208 0.000 1.130 389 S HN 0.561 nan 8.310 nan 0.000 0.467 390 M N 2.448 122.123 119.600 0.125 0.000 2.066 390 M HA 0.467 4.947 4.480 -0.000 0.000 0.340 390 M C -1.105 175.242 176.300 0.077 0.000 1.053 390 M CA -0.081 55.302 55.300 0.139 0.000 0.983 390 M CB 0.093 32.767 32.600 0.123 0.000 1.520 390 M HN 0.537 nan 8.290 nan 0.000 0.428 391 I N 2.170 122.789 120.570 0.082 0.000 2.312 391 I HA 0.352 4.522 4.170 -0.000 0.000 0.290 391 I C 0.957 177.029 176.117 -0.076 0.000 1.008 391 I CA -0.556 60.706 61.300 -0.063 0.000 1.226 391 I CB 1.676 39.592 38.000 -0.139 0.000 1.371 391 I HN 0.765 nan 8.210 nan 0.000 0.468 392 G N 6.514 115.234 108.800 -0.134 0.000 2.807 392 G HA2 0.303 4.263 3.960 -0.000 0.000 0.316 392 G HA3 0.303 4.263 3.960 -0.000 0.000 0.316 392 G C -0.433 174.392 174.900 -0.126 0.000 0.900 392 G CA -0.153 44.911 45.100 -0.059 0.000 1.499 392 G HN 0.394 nan 8.290 nan 0.000 0.484 393 Y N 0.681 120.975 120.300 -0.010 0.000 2.296 393 Y HA 0.238 4.788 4.550 -0.000 0.000 0.343 393 Y C 1.427 177.317 175.900 -0.018 0.000 1.292 393 Y CA -0.574 57.501 58.100 -0.042 0.000 1.490 393 Y CB 0.652 39.041 38.460 -0.118 0.000 1.359 393 Y HN 0.190 nan 8.280 nan 0.000 0.599 394 L N 1.143 122.456 121.223 0.149 0.000 2.468 394 L HA 0.050 4.390 4.340 -0.000 0.000 0.253 394 L C 0.332 177.254 176.870 0.086 0.000 1.237 394 L CA -0.209 54.681 54.840 0.082 0.000 0.823 394 L CB 0.359 42.453 42.059 0.059 0.000 1.124 394 L HN 0.729 nan 8.230 nan 0.000 0.504 395 E N -0.040 120.193 120.200 0.056 0.000 2.266 395 E HA 0.325 4.674 4.350 -0.000 0.000 0.277 395 E C -0.958 175.664 176.600 0.037 0.000 1.018 395 E CA -0.842 55.589 56.400 0.051 0.000 0.840 395 E CB 1.586 31.306 29.700 0.034 0.000 1.082 395 E HN 0.172 nan 8.360 nan 0.000 0.395 396 V N 4.548 124.483 119.914 0.036 0.000 2.572 396 V HA 0.089 4.209 4.120 -0.000 0.000 0.291 396 V C -1.460 174.645 176.094 0.017 0.000 1.039 396 V CA -1.061 61.251 62.300 0.021 0.000 1.055 396 V CB 0.153 31.986 31.823 0.018 0.000 0.969 396 V HN 0.802 nan 8.190 nan 0.000 0.482 397 P HA 0.000 nan 4.420 nan 0.000 0.216 397 P CA 0.000 63.105 63.100 0.009 0.000 0.800 397 P CB 0.000 31.704 31.700 0.006 0.000 0.726