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 3nyx_1_A DATA FIRST_RESID 889 DATA SEQUENCE PTVFHKRYLK KIRDLGEGHF GKVSLYCYDP TNDXXGEMVA VKALKADCGP DATA SEQUENCE QHRSGWKQEI DILRTLYHEH IIKYKGCCED QXEKSLQLVM EYVPLGSLRD DATA SEQUENCE YLPRHSIGLA QLLLFAQQIC EGMAYLHSQH YIHRNLAARN VLLDNDRLVK DATA SEQUENCE IGDFGLAKAV PEGHEYYRVR EDGDSPVFWY APECLKEYKF YYASDVWSFG DATA SEQUENCE VTLYELLTHC DSSQSPPTKF LELIGIAQGQ MTVLRLTELL ERGERLPRPD DATA SEQUENCE KCPCEVYHLM KNCWETEASF RPTFENLIPI LKTVHEKYRH 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 889 P HA 0.000 nan 4.420 nan 0.000 0.216 889 P C 0.000 177.232 177.300 -0.114 0.000 1.155 889 P CA 0.000 63.063 63.100 -0.061 0.000 0.800 889 P CB 0.000 31.668 31.700 -0.053 0.000 0.726 890 T N 2.062 116.518 114.554 -0.163 0.000 2.778 890 T HA 0.287 4.657 4.350 0.033 0.000 0.282 890 T C 0.340 174.736 174.700 -0.506 0.000 0.983 890 T CA 0.397 62.283 62.100 -0.356 0.000 1.193 890 T CB 0.376 68.977 68.868 -0.445 0.000 0.938 890 T HN -0.113 nan 8.240 nan 0.000 0.523 891 V N 4.613 124.250 119.914 -0.463 0.000 2.483 891 V HA 0.502 4.642 4.120 0.033 0.000 0.295 891 V C -0.260 175.492 176.094 -0.570 0.000 1.035 891 V CA -0.967 61.089 62.300 -0.407 0.000 0.896 891 V CB 1.147 32.821 31.823 -0.249 0.000 0.986 891 V HN 0.713 nan 8.190 nan 0.000 0.447 892 F N 3.168 122.941 119.950 -0.296 0.000 2.411 892 F HA 0.488 5.035 4.527 0.034 0.000 0.352 892 F C 0.534 176.175 175.800 -0.266 0.000 1.123 892 F CA -0.444 57.340 58.000 -0.360 0.000 1.044 892 F CB 0.791 39.487 39.000 -0.507 0.000 1.135 892 F HN 0.449 nan 8.300 nan 0.000 0.461 893 H N 3.556 122.798 119.070 0.287 0.000 2.519 893 H HA 0.142 4.719 4.556 0.034 0.000 0.316 893 H C 1.129 176.559 175.328 0.171 0.000 1.065 893 H CA -0.354 55.836 56.048 0.235 0.000 1.264 893 H CB 1.855 31.801 29.762 0.307 0.000 1.413 893 H HN 0.674 nan 8.280 nan 0.000 0.465 894 K N 3.583 124.084 120.400 0.168 0.000 2.366 894 K HA -0.179 4.161 4.320 0.033 0.000 0.202 894 K C 0.973 177.594 176.600 0.034 0.000 1.045 894 K CA 1.168 57.491 56.287 0.061 0.000 0.934 894 K CB 0.224 32.738 32.500 0.024 0.000 0.746 894 K HN 0.582 nan 8.250 nan 0.000 0.470 895 R N -1.244 119.218 120.500 -0.064 0.000 2.310 895 R HA -0.018 4.342 4.340 0.033 0.000 0.202 895 R C 0.366 176.431 176.300 -0.392 0.000 0.933 895 R CA 0.446 56.375 56.100 -0.285 0.000 1.054 895 R CB 0.013 30.024 30.300 -0.481 0.000 0.985 895 R HN 0.163 nan 8.270 nan 0.000 0.489 896 Y N 0.065 120.503 120.300 0.229 0.000 2.682 896 Y HA 0.354 4.924 4.550 0.033 0.000 0.251 896 Y C -0.392 175.711 175.900 0.339 0.000 1.172 896 Y CA -0.917 57.315 58.100 0.220 0.000 1.186 896 Y CB 0.810 39.356 38.460 0.143 0.000 1.216 896 Y HN -0.092 nan 8.280 nan 0.000 0.540 897 L N 1.719 123.171 121.223 0.382 0.000 2.295 897 L HA 0.409 4.769 4.340 0.033 0.000 0.281 897 L C -0.344 176.750 176.870 0.373 0.000 1.018 897 L CA -0.672 54.389 54.840 0.368 0.000 0.841 897 L CB 0.984 43.114 42.059 0.119 0.000 1.218 897 L HN -0.135 nan 8.230 nan 0.000 0.424 898 K N 3.595 124.194 120.400 0.332 0.000 2.240 898 K HA 0.245 4.585 4.320 0.033 0.000 0.271 898 K C -0.287 176.356 176.600 0.071 0.000 1.018 898 K CA -0.634 55.770 56.287 0.194 0.000 0.874 898 K CB 1.343 33.907 32.500 0.106 0.000 1.098 898 K HN 0.411 nan 8.250 nan 0.000 0.458 899 K N 5.113 125.437 120.400 -0.127 0.000 2.383 899 K HA 0.050 4.390 4.320 0.033 0.000 0.286 899 K C 0.996 177.397 176.600 -0.331 0.000 1.051 899 K CA -0.226 55.697 56.287 -0.607 0.000 0.974 899 K CB 0.465 32.623 32.500 -0.569 0.000 0.968 899 K HN 0.399 nan 8.250 nan 0.000 0.475 900 I N 2.968 123.329 120.570 -0.349 0.000 2.385 900 I HA 0.069 4.259 4.170 0.033 0.000 0.244 900 I C 0.894 176.904 176.117 -0.178 0.000 1.089 900 I CA 0.827 62.005 61.300 -0.203 0.000 1.410 900 I CB -0.590 37.303 38.000 -0.178 0.000 1.117 900 I HN 0.723 nan 8.210 nan 0.000 0.429 901 R N 0.222 120.595 120.500 -0.213 0.000 2.739 901 R HA 0.195 4.555 4.340 0.033 0.000 0.266 901 R C -1.768 174.459 176.300 -0.121 0.000 1.044 901 R CA -0.586 55.435 56.100 -0.131 0.000 0.885 901 R CB 1.611 31.855 30.300 -0.094 0.000 1.260 901 R HN -0.114 nan 8.270 nan 0.000 0.477 902 D N 2.425 122.789 120.400 -0.060 0.000 2.313 902 D HA 0.371 5.031 4.640 0.033 0.000 0.247 902 D C -0.286 176.025 176.300 0.018 0.000 1.094 902 D CA 0.146 54.135 54.000 -0.019 0.000 0.925 902 D CB 0.994 41.796 40.800 0.003 0.000 1.188 902 D HN 0.282 nan 8.370 nan 0.000 0.430 903 L N -0.301 120.954 121.223 0.053 0.000 2.354 903 L HA 0.501 4.861 4.340 0.033 0.000 0.269 903 L C 1.108 178.071 176.870 0.155 0.000 1.005 903 L CA -0.846 54.053 54.840 0.098 0.000 0.819 903 L CB 2.116 44.230 42.059 0.092 0.000 1.311 903 L HN 0.659 nan 8.230 nan 0.000 0.423 904 G N 1.100 110.026 108.800 0.210 0.000 2.143 904 G HA2 -0.268 3.712 3.960 0.033 0.000 0.248 904 G HA3 -0.268 3.712 3.960 0.033 0.000 0.248 904 G C 0.486 175.548 174.900 0.271 0.000 0.991 904 G CA 0.668 45.989 45.100 0.367 0.000 0.689 904 G HN 0.816 nan 8.290 nan 0.000 0.522 905 E N -2.111 118.178 120.200 0.148 0.000 3.361 905 E HA -0.284 4.086 4.350 0.033 0.000 0.443 905 E C 1.958 178.531 176.600 -0.044 0.000 1.573 905 E CA 3.608 60.025 56.400 0.029 0.000 1.190 905 E CB -1.574 28.120 29.700 -0.010 0.000 1.374 905 E HN 1.451 nan 8.360 nan 0.000 0.442 906 G N -1.571 107.089 108.800 -0.234 0.000 3.443 906 G HA2 0.065 4.045 3.960 0.033 0.000 0.252 906 G HA3 0.065 4.045 3.960 0.033 0.000 0.252 906 G C 0.346 175.152 174.900 -0.157 0.000 1.015 906 G CA 0.166 45.164 45.100 -0.171 0.000 0.891 906 G HN 0.275 nan 8.290 nan 0.000 0.510 907 H N 0.034 119.105 119.070 0.001 0.000 2.545 907 H HA 0.100 4.677 4.556 0.034 0.000 0.282 907 H C 0.584 175.670 175.328 -0.403 0.000 1.020 907 H CA 0.455 56.381 56.048 -0.202 0.000 1.243 907 H CB 0.200 29.787 29.762 -0.292 0.000 1.377 907 H HN 0.453 nan 8.280 nan 0.000 0.581 908 F N -0.299 119.724 119.950 0.121 0.000 2.698 908 F HA 0.351 4.897 4.527 0.031 0.000 0.304 908 F C 1.621 177.465 175.800 0.072 0.000 1.108 908 F CA 0.251 58.309 58.000 0.096 0.000 1.263 908 F CB 0.724 39.784 39.000 0.100 0.000 1.013 908 F HN 0.189 nan 8.300 nan 0.000 0.532 909 G N 1.723 110.622 108.800 0.166 0.000 2.528 909 G HA2 -0.306 3.674 3.960 0.033 0.000 0.262 909 G HA3 -0.306 3.674 3.960 0.033 0.000 0.262 909 G C -0.238 174.736 174.900 0.123 0.000 1.200 909 G CA -0.333 44.838 45.100 0.118 0.000 0.951 909 G HN 0.368 nan 8.290 nan 0.000 0.566 910 K N 0.092 120.555 120.400 0.105 0.000 2.206 910 K HA 0.625 4.965 4.320 0.033 0.000 0.268 910 K C -0.539 176.122 176.600 0.102 0.000 1.111 910 K CA -0.683 55.658 56.287 0.091 0.000 0.955 910 K CB 1.564 34.107 32.500 0.072 0.000 1.406 910 K HN 0.463 nan 8.250 nan 0.000 0.427 911 V N 1.668 121.649 119.914 0.112 0.000 2.555 911 V HA 0.403 4.543 4.120 0.033 0.000 0.302 911 V C -0.402 175.745 176.094 0.090 0.000 1.038 911 V CA -0.725 61.635 62.300 0.100 0.000 0.887 911 V CB 1.825 33.700 31.823 0.086 0.000 0.991 911 V HN 0.739 nan 8.190 nan 0.000 0.434 912 S N 3.296 119.064 115.700 0.114 0.000 2.569 912 S HA 0.670 5.160 4.470 0.033 0.000 0.280 912 S C -1.070 173.557 174.600 0.045 0.000 1.111 912 S CA -0.508 57.722 58.200 0.050 0.000 0.887 912 S CB 1.950 65.155 63.200 0.008 0.000 1.095 912 S HN 0.611 nan 8.310 nan 0.000 0.476 913 L N 3.349 124.494 121.223 -0.131 0.000 2.290 913 L HA 0.530 4.890 4.340 0.033 0.000 0.284 913 L C -1.612 175.105 176.870 -0.256 0.000 1.078 913 L CA 0.278 54.992 54.840 -0.209 0.000 0.815 913 L CB -0.333 41.514 42.059 -0.353 0.000 1.162 913 L HN 0.636 nan 8.230 nan 0.000 0.435 914 Y N 3.330 123.544 120.300 -0.143 0.000 2.524 914 Y HA 0.469 5.039 4.550 0.033 0.000 0.344 914 Y C -0.116 175.756 175.900 -0.046 0.000 1.012 914 Y CA -0.378 57.681 58.100 -0.068 0.000 1.068 914 Y CB 1.836 40.274 38.460 -0.038 0.000 1.249 914 Y HN 0.622 nan 8.280 nan 0.000 0.468 915 C N 3.149 122.549 119.300 0.168 0.000 2.307 915 C HA 0.404 4.884 4.460 0.033 0.000 0.340 915 C C -0.808 174.357 174.990 0.292 0.000 1.275 915 C CA -0.636 58.480 59.018 0.163 0.000 1.811 915 C CB -1.054 26.742 27.740 0.093 0.000 2.372 915 C HN 0.720 nan 8.230 nan 0.000 0.531 916 Y N 4.969 125.346 120.300 0.128 0.000 2.595 916 Y HA 0.392 4.962 4.550 0.034 0.000 0.336 916 Y C -0.007 175.964 175.900 0.118 0.000 0.996 916 Y CA -0.304 57.892 58.100 0.161 0.000 1.260 916 Y CB 0.042 38.628 38.460 0.210 0.000 1.108 916 Y HN 0.703 nan 8.280 nan 0.000 0.509 917 D N 8.042 128.407 120.400 -0.058 0.000 2.458 917 D HA 0.297 4.957 4.640 0.033 0.000 0.258 917 D C -2.044 174.107 176.300 -0.247 0.000 1.134 917 D CA -1.999 51.910 54.000 -0.151 0.000 0.915 917 D CB 1.655 42.443 40.800 -0.020 0.000 1.028 917 D HN 0.288 nan 8.370 nan 0.000 0.508 918 P HA -0.032 nan 4.420 nan 0.000 0.214 918 P C 1.293 178.301 177.300 -0.487 0.000 1.167 918 P CA 1.110 63.707 63.100 -0.839 0.000 0.882 918 P CB -0.031 31.030 31.700 -1.066 0.000 0.777 919 T N -4.736 109.615 114.554 -0.339 0.000 3.113 919 T HA 0.033 4.403 4.350 0.033 0.000 0.263 919 T C 1.061 175.696 174.700 -0.109 0.000 1.143 919 T CA 0.761 62.745 62.100 -0.194 0.000 1.090 919 T CB -1.047 67.728 68.868 -0.156 0.000 0.922 919 T HN 0.000 nan 8.240 nan 0.000 0.521 920 N N 1.443 120.085 118.700 -0.097 0.000 2.965 920 N HA -0.149 4.611 4.740 0.033 0.000 0.232 920 N C -0.607 174.883 175.510 -0.034 0.000 0.913 920 N CA 1.330 54.356 53.050 -0.039 0.000 0.981 920 N CB -1.800 36.682 38.487 -0.009 0.000 1.077 920 N HN 0.869 nan 8.380 nan 0.000 0.589 925 E N 1.579 121.842 120.200 0.104 0.000 2.319 925 E HA 0.642 5.012 4.350 0.033 0.000 0.268 925 E C -0.650 176.032 176.600 0.137 0.000 1.050 925 E CA -0.847 55.630 56.400 0.128 0.000 0.878 925 E CB 1.861 31.658 29.700 0.161 0.000 1.066 925 E HN 0.256 nan 8.360 nan 0.000 0.406 926 M N 1.931 121.593 119.600 0.105 0.000 2.209 926 M HA 0.273 4.773 4.480 0.033 0.000 0.355 926 M C -0.713 175.626 176.300 0.066 0.000 1.171 926 M CA -0.810 54.525 55.300 0.057 0.000 1.069 926 M CB 1.531 34.149 32.600 0.030 0.000 1.622 926 M HN 0.513 nan 8.290 nan 0.000 0.459 927 V N 0.770 120.691 119.914 0.011 0.000 3.114 927 V HA 1.045 5.185 4.120 0.033 0.000 0.308 927 V C -0.997 175.082 176.094 -0.026 0.000 1.168 927 V CA -1.254 61.040 62.300 -0.011 0.000 1.015 927 V CB 1.453 33.213 31.823 -0.106 0.000 1.050 927 V HN 0.934 nan 8.190 nan 0.000 0.433 928 A N 2.017 124.825 122.820 -0.019 0.000 2.312 928 A HA 0.912 5.252 4.320 0.033 0.000 0.326 928 A C -0.635 176.920 177.584 -0.049 0.000 1.172 928 A CA -0.718 51.322 52.037 0.005 0.000 0.821 928 A CB 1.555 20.574 19.000 0.032 0.000 1.166 928 A HN 1.502 nan 8.150 nan 0.000 0.493 929 V N 3.090 123.010 119.914 0.009 0.000 2.531 929 V HA 0.371 4.511 4.120 0.033 0.000 0.301 929 V C -0.137 175.952 176.094 -0.009 0.000 1.034 929 V CA -0.813 61.435 62.300 -0.086 0.000 0.865 929 V CB 1.754 33.411 31.823 -0.278 0.000 0.995 929 V HN 0.860 nan 8.190 nan 0.000 0.424 930 K N 3.316 123.693 120.400 -0.039 0.000 2.240 930 K HA 0.704 5.044 4.320 0.033 0.000 0.271 930 K C -0.225 176.353 176.600 -0.036 0.000 1.018 930 K CA -0.291 55.995 56.287 -0.001 0.000 0.874 930 K CB 1.720 34.233 32.500 0.021 0.000 1.098 930 K HN 0.837 nan 8.250 nan 0.000 0.458 931 A N 5.705 128.527 122.820 0.003 0.000 2.276 931 A HA 0.471 4.811 4.320 0.033 0.000 0.300 931 A C -0.622 176.971 177.584 0.014 0.000 1.235 931 A CA -0.522 51.512 52.037 -0.005 0.000 0.867 931 A CB 0.113 19.128 19.000 0.026 0.000 1.137 931 A HN 0.709 nan 8.150 nan 0.000 0.527 932 L N 3.779 124.995 121.223 -0.011 0.000 2.343 932 L HA 0.307 4.667 4.340 0.033 0.000 0.278 932 L C -0.044 176.888 176.870 0.103 0.000 0.996 932 L CA -0.492 54.371 54.840 0.038 0.000 0.831 932 L CB 1.816 43.798 42.059 -0.129 0.000 1.232 932 L HN 0.663 nan 8.230 nan 0.000 0.413 933 K N 3.028 123.521 120.400 0.155 0.000 2.412 933 K HA 0.363 4.703 4.320 0.033 0.000 0.281 933 K C 0.291 177.045 176.600 0.257 0.000 1.027 933 K CA 0.021 56.401 56.287 0.154 0.000 0.989 933 K CB 1.096 33.664 32.500 0.113 0.000 0.935 933 K HN 0.687 nan 8.250 nan 0.000 0.475 934 A N 2.855 125.806 122.820 0.219 0.000 2.709 934 A HA 0.038 4.378 4.320 0.033 0.000 0.241 934 A C -0.436 177.251 177.584 0.171 0.000 0.879 934 A CA -0.465 51.746 52.037 0.291 0.000 1.120 934 A CB 0.163 19.404 19.000 0.402 0.000 1.226 934 A HN 0.631 nan 8.150 nan 0.000 0.468 935 D N 0.990 121.458 120.400 0.114 0.000 2.498 935 D HA 0.239 4.899 4.640 0.033 0.000 0.229 935 D C 0.712 177.059 176.300 0.078 0.000 1.188 935 D CA 0.248 54.298 54.000 0.083 0.000 1.028 935 D CB -0.398 40.438 40.800 0.060 0.000 1.087 935 D HN 0.432 nan 8.370 nan 0.000 0.510 936 C N 1.456 120.819 119.300 0.105 0.000 3.365 936 C HA 0.747 5.227 4.460 0.033 0.000 0.266 936 C C 0.874 175.999 174.990 0.226 0.000 1.631 936 C CA -0.432 58.661 59.018 0.124 0.000 1.789 936 C CB -0.631 27.156 27.740 0.078 0.000 3.088 936 C HN 0.637 nan 8.230 nan 0.000 0.547 937 G N 2.321 111.199 108.800 0.130 0.000 2.895 937 G HA2 -0.005 3.975 3.960 0.033 0.000 0.686 937 G HA3 -0.005 3.975 3.960 0.033 0.000 0.686 937 G C -1.800 173.111 174.900 0.017 0.000 1.108 937 G CA -0.361 44.773 45.100 0.055 0.000 0.761 937 G HN 0.065 nan 8.290 nan 0.000 0.611 938 P HA -0.108 nan 4.420 nan 0.000 0.216 938 P C 1.825 179.119 177.300 -0.010 0.000 1.150 938 P CA 1.492 64.592 63.100 0.001 0.000 0.837 938 P CB 0.216 31.909 31.700 -0.012 0.000 0.786 939 Q N -2.073 117.673 119.800 -0.089 0.000 2.137 939 Q HA -0.105 4.255 4.340 0.033 0.000 0.198 939 Q C 2.175 178.159 176.000 -0.026 0.000 0.960 939 Q CA 1.197 56.947 55.803 -0.088 0.000 0.847 939 Q CB -0.916 27.733 28.738 -0.148 0.000 0.915 939 Q HN 0.419 nan 8.270 nan 0.000 0.448 940 H N -0.205 118.891 119.070 0.043 0.000 2.352 940 H HA -0.081 4.495 4.556 0.034 0.000 0.299 940 H C 1.979 177.372 175.328 0.108 0.000 1.097 940 H CA 1.617 57.694 56.048 0.048 0.000 1.311 940 H CB -0.101 29.670 29.762 0.017 0.000 1.377 940 H HN 0.190 nan 8.280 nan 0.000 0.504 941 R N 0.817 121.457 120.500 0.235 0.000 2.083 941 R HA -0.130 4.230 4.340 0.033 0.000 0.237 941 R C 2.427 178.846 176.300 0.198 0.000 1.137 941 R CA 1.780 58.027 56.100 0.245 0.000 0.951 941 R CB 0.070 30.472 30.300 0.169 0.000 0.851 941 R HN 0.201 nan 8.270 nan 0.000 0.434 942 S N -0.311 115.462 115.700 0.122 0.000 2.368 942 S HA -0.104 4.386 4.470 0.033 0.000 0.225 942 S C 2.006 176.673 174.600 0.113 0.000 1.030 942 S CA 1.127 59.378 58.200 0.085 0.000 0.999 942 S CB -0.619 62.611 63.200 0.049 0.000 0.844 942 S HN 0.663 nan 8.310 nan 0.000 0.459 943 G N 0.180 109.066 108.800 0.142 0.000 2.450 943 G HA2 -0.243 3.737 3.960 0.033 0.000 0.220 943 G HA3 -0.243 3.737 3.960 0.033 0.000 0.220 943 G C 1.092 176.124 174.900 0.220 0.000 1.130 943 G CA 0.806 45.997 45.100 0.152 0.000 0.760 943 G HN 0.559 nan 8.290 nan 0.000 0.557 944 W N 1.258 122.572 121.300 0.023 0.000 2.453 944 W HA 0.173 4.851 4.660 0.031 0.000 0.289 944 W C 2.421 178.933 176.519 -0.010 0.000 1.215 944 W CA 0.773 58.121 57.345 0.004 0.000 1.297 944 W CB -0.255 29.208 29.460 0.006 0.000 1.113 944 W HN 0.163 nan 8.180 nan 0.000 0.551 945 K N 0.308 120.737 120.400 0.049 0.000 2.002 945 K HA -0.261 4.079 4.320 0.033 0.000 0.209 945 K C 2.058 178.640 176.600 -0.030 0.000 1.048 945 K CA 2.111 58.347 56.287 -0.085 0.000 0.930 945 K CB -0.365 32.105 32.500 -0.051 0.000 0.714 945 K HN 0.102 nan 8.250 nan 0.000 0.438 946 Q N 0.480 120.299 119.800 0.031 0.000 2.077 946 Q HA -0.231 4.129 4.340 0.033 0.000 0.206 946 Q C 2.058 178.084 176.000 0.043 0.000 0.989 946 Q CA 2.229 58.054 55.803 0.036 0.000 0.853 946 Q CB -0.044 28.724 28.738 0.051 0.000 0.907 946 Q HN 0.395 nan 8.270 nan 0.000 0.418 947 E N 0.165 120.415 120.200 0.082 0.000 2.031 947 E HA -0.197 4.173 4.350 0.033 0.000 0.193 947 E C 1.930 178.563 176.600 0.056 0.000 0.994 947 E CA 1.007 57.469 56.400 0.103 0.000 0.800 947 E CB -0.073 29.737 29.700 0.184 0.000 0.752 947 E HN 0.320 nan 8.360 nan 0.000 0.447 948 I N 1.570 122.130 120.570 -0.016 0.000 2.118 948 I HA -0.322 3.868 4.170 0.033 0.000 0.241 948 I C 2.045 178.085 176.117 -0.128 0.000 1.070 948 I CA 1.380 62.591 61.300 -0.148 0.000 1.327 948 I CB -0.296 37.507 38.000 -0.329 0.000 1.034 948 I HN 0.133 nan 8.210 nan 0.000 0.405 949 D N 0.795 121.143 120.400 -0.086 0.000 2.172 949 D HA -0.196 4.464 4.640 0.033 0.000 0.196 949 D C 2.123 178.411 176.300 -0.019 0.000 0.999 949 D CA 1.455 55.425 54.000 -0.050 0.000 0.856 949 D CB -0.301 40.484 40.800 -0.026 0.000 0.934 949 D HN 0.392 nan 8.370 nan 0.000 0.453 950 I N 0.464 121.040 120.570 0.010 0.000 2.454 950 I HA -0.226 3.964 4.170 0.033 0.000 0.254 950 I C 2.282 178.404 176.117 0.009 0.000 1.156 950 I CA 0.453 61.781 61.300 0.047 0.000 1.433 950 I CB -0.149 37.921 38.000 0.116 0.000 1.082 950 I HN -0.012 nan 8.210 nan 0.000 0.432 951 L N 0.152 121.345 121.223 -0.049 0.000 2.187 951 L HA -0.197 4.163 4.340 0.033 0.000 0.213 951 L C 2.575 179.396 176.870 -0.081 0.000 1.100 951 L CA 1.208 55.961 54.840 -0.146 0.000 0.765 951 L CB -0.577 41.324 42.059 -0.262 0.000 0.904 951 L HN 0.178 nan 8.230 nan 0.000 0.437 952 R N -0.297 120.189 120.500 -0.024 0.000 2.193 952 R HA -0.119 4.241 4.340 0.033 0.000 0.229 952 R C 2.076 178.394 176.300 0.030 0.000 1.110 952 R CA 1.628 57.741 56.100 0.021 0.000 0.988 952 R CB -0.442 29.875 30.300 0.029 0.000 0.871 952 R HN 0.469 nan 8.270 nan 0.000 0.458 953 T N -1.839 112.728 114.554 0.021 0.000 3.194 953 T HA 0.163 4.533 4.350 0.033 0.000 0.251 953 T C 0.498 175.241 174.700 0.072 0.000 1.132 953 T CA 0.068 62.196 62.100 0.047 0.000 1.028 953 T CB -0.122 68.776 68.868 0.050 0.000 0.976 953 T HN -0.028 nan 8.240 nan 0.000 0.535 954 L N 1.479 122.729 121.223 0.045 0.000 2.307 954 L HA 0.590 4.950 4.340 0.033 0.000 0.282 954 L C -0.803 176.165 176.870 0.164 0.000 1.051 954 L CA -1.432 53.486 54.840 0.129 0.000 0.804 954 L CB 1.101 43.160 42.059 0.000 0.000 1.197 954 L HN 0.194 nan 8.230 nan 0.000 0.431 955 Y N 3.383 123.732 120.300 0.082 0.000 2.386 955 Y HA 0.526 5.097 4.550 0.035 0.000 0.334 955 Y C -0.923 174.743 175.900 -0.389 0.000 1.002 955 Y CA -0.515 57.517 58.100 -0.114 0.000 1.068 955 Y CB 1.039 39.437 38.460 -0.104 0.000 1.203 955 Y HN 0.558 nan 8.280 nan 0.000 0.443 956 H N 4.957 123.397 119.070 -1.050 0.000 3.140 956 H HA 0.138 4.719 4.556 0.042 0.000 0.336 956 H C -0.310 174.528 175.328 -0.817 0.000 1.142 956 H CA -0.041 55.453 56.048 -0.922 0.000 1.308 956 H CB 1.794 31.026 29.762 -0.882 0.000 1.970 956 H HN 0.946 nan 8.280 nan 0.000 0.521 957 E N 2.186 121.840 120.200 -0.910 0.000 2.409 957 E HA -0.100 4.270 4.350 0.033 0.000 0.198 957 E C -0.020 176.255 176.600 -0.541 0.000 1.024 957 E CA 0.886 56.860 56.400 -0.711 0.000 0.861 957 E CB 0.134 29.437 29.700 -0.662 0.000 0.788 957 E HN 0.430 nan 8.360 nan 0.000 0.521 958 H N 0.184 119.278 119.070 0.040 0.000 2.487 958 H HA 0.412 4.988 4.556 0.033 0.000 0.290 958 H C -0.216 175.122 175.328 0.017 0.000 1.081 958 H CA -0.158 55.916 56.048 0.045 0.000 1.116 958 H CB 0.266 30.079 29.762 0.085 0.000 1.560 958 H HN 0.136 nan 8.280 nan 0.000 0.548 959 I N 1.276 121.864 120.570 0.031 0.000 2.533 959 I HA 0.169 4.359 4.170 0.033 0.000 0.290 959 I C 0.170 176.203 176.117 -0.140 0.000 1.056 959 I CA -0.932 60.388 61.300 0.032 0.000 1.057 959 I CB 2.957 40.989 38.000 0.053 0.000 1.240 959 I HN -0.010 nan 8.210 nan 0.000 0.423 960 I N 5.785 126.274 120.570 -0.135 0.000 2.815 960 I HA -0.076 4.114 4.170 0.033 0.000 0.291 960 I C 0.366 176.184 176.117 -0.498 0.000 1.209 960 I CA 0.396 61.500 61.300 -0.328 0.000 1.431 960 I CB 0.331 38.107 38.000 -0.374 0.000 1.351 960 I HN 0.547 nan 8.210 nan 0.000 0.585 961 K N 6.602 126.743 120.400 -0.432 0.000 2.267 961 K HA 0.237 4.577 4.320 0.033 0.000 0.282 961 K C -1.466 174.903 176.600 -0.385 0.000 1.078 961 K CA -0.394 55.691 56.287 -0.338 0.000 0.903 961 K CB 0.456 32.846 32.500 -0.183 0.000 1.111 961 K HN 0.362 nan 8.250 nan 0.000 0.475 962 Y N 2.819 123.020 120.300 -0.166 0.000 2.359 962 Y HA 0.070 4.638 4.550 0.030 0.000 0.334 962 Y C 1.170 177.006 175.900 -0.106 0.000 1.058 962 Y CA 0.067 58.074 58.100 -0.154 0.000 1.244 962 Y CB 1.189 39.539 38.460 -0.183 0.000 1.187 962 Y HN 0.508 nan 8.280 nan 0.000 0.510 963 K N 1.934 122.346 120.400 0.021 0.000 2.313 963 K HA 0.357 4.697 4.320 0.033 0.000 0.197 963 K C 0.520 177.186 176.600 0.110 0.000 1.061 963 K CA 0.556 56.865 56.287 0.037 0.000 0.980 963 K CB 0.686 33.157 32.500 -0.048 0.000 0.888 963 K HN 0.858 nan 8.250 nan 0.000 0.502 964 G N -0.031 108.768 108.800 -0.001 0.000 2.377 964 G HA2 0.213 4.193 3.960 0.033 0.000 0.297 964 G HA3 0.213 4.193 3.960 0.033 0.000 0.297 964 G C -2.007 172.845 174.900 -0.080 0.000 1.547 964 G CA -0.682 44.439 45.100 0.035 0.000 0.833 964 G HN 0.058 nan 8.290 nan 0.000 0.583 965 C N 1.973 121.230 119.300 -0.070 0.000 2.407 965 C HA 0.722 5.202 4.460 0.033 0.000 0.328 965 C C 0.642 175.570 174.990 -0.104 0.000 1.137 965 C CA -0.697 58.241 59.018 -0.134 0.000 1.390 965 C CB -1.813 25.820 27.740 -0.178 0.000 1.989 965 C HN 1.005 nan 8.230 nan 0.000 0.432 966 C N 3.482 122.716 119.300 -0.110 0.000 2.397 966 C HA 0.748 5.229 4.460 0.033 0.000 0.343 966 C C -0.035 174.903 174.990 -0.087 0.000 1.188 966 C CA -0.732 58.237 59.018 -0.082 0.000 1.992 966 C CB 0.700 28.402 27.740 -0.064 0.000 2.358 966 C HN 0.864 nan 8.230 nan 0.000 0.518 967 E N 0.572 120.739 120.200 -0.055 0.000 2.231 967 E HA 0.305 4.675 4.350 0.033 0.000 0.277 967 E C -1.076 175.511 176.600 -0.022 0.000 0.999 967 E CA -0.117 56.259 56.400 -0.039 0.000 0.827 967 E CB 0.808 30.497 29.700 -0.018 0.000 1.101 967 E HN 0.763 nan 8.360 nan 0.000 0.393 968 D N 3.845 124.235 120.400 -0.017 0.000 2.472 968 D HA 0.127 4.787 4.640 0.033 0.000 0.234 968 D C -0.660 175.645 176.300 0.009 0.000 1.088 968 D CA -0.223 53.775 54.000 -0.003 0.000 0.882 968 D CB 0.635 41.430 40.800 -0.007 0.000 1.037 968 D HN 0.428 nan 8.370 nan 0.000 0.520 972 K N 1.161 121.583 120.400 0.037 0.000 2.901 972 K HA 0.281 4.621 4.320 0.033 0.000 0.199 972 K C -0.273 176.364 176.600 0.062 0.000 1.140 972 K CA -0.207 56.108 56.287 0.048 0.000 1.030 972 K CB 0.814 33.346 32.500 0.053 0.000 1.437 972 K HN 0.367 nan 8.250 nan 0.000 0.552 973 S N -0.555 115.170 115.700 0.043 0.000 2.632 973 S HA 0.608 5.098 4.470 0.033 0.000 0.289 973 S C -0.661 173.933 174.600 -0.010 0.000 1.115 973 S CA -1.026 57.195 58.200 0.036 0.000 0.889 973 S CB 1.333 64.549 63.200 0.027 0.000 1.116 973 S HN 0.177 nan 8.310 nan 0.000 0.486 974 L N 1.597 122.783 121.223 -0.061 0.000 2.322 974 L HA 0.507 4.867 4.340 0.033 0.000 0.281 974 L C -0.530 176.244 176.870 -0.160 0.000 1.014 974 L CA -0.692 54.058 54.840 -0.149 0.000 0.815 974 L CB 1.869 43.742 42.059 -0.310 0.000 1.247 974 L HN 0.635 nan 8.230 nan 0.000 0.421 975 Q N 4.043 123.750 119.800 -0.155 0.000 2.347 975 Q HA 0.403 4.763 4.340 0.033 0.000 0.262 975 Q C -0.986 174.891 176.000 -0.205 0.000 0.980 975 Q CA -0.720 54.982 55.803 -0.169 0.000 0.867 975 Q CB 2.615 31.251 28.738 -0.169 0.000 1.242 975 Q HN 0.335 nan 8.270 nan 0.000 0.453 976 L N 3.471 124.572 121.223 -0.202 0.000 2.287 976 L HA 0.454 4.814 4.340 0.033 0.000 0.287 976 L C -1.154 175.599 176.870 -0.195 0.000 1.022 976 L CA -0.622 54.102 54.840 -0.194 0.000 0.814 976 L CB 1.593 43.546 42.059 -0.177 0.000 1.217 976 L HN 0.284 nan 8.230 nan 0.000 0.420 977 V N 6.895 126.649 119.914 -0.267 0.000 2.435 977 V HA 0.628 4.768 4.120 0.033 0.000 0.290 977 V C 0.374 176.315 176.094 -0.254 0.000 1.030 977 V CA -0.493 61.567 62.300 -0.399 0.000 0.881 977 V CB 1.265 32.562 31.823 -0.877 0.000 0.983 977 V HN 0.952 nan 8.190 nan 0.000 0.445 978 M N 2.435 121.909 119.600 -0.210 0.000 2.716 978 M HA 0.708 5.209 4.480 0.033 0.000 0.278 978 M C -0.517 175.686 176.300 -0.162 0.000 1.281 978 M CA -0.866 54.323 55.300 -0.185 0.000 0.814 978 M CB 2.328 34.798 32.600 -0.216 0.000 1.719 978 M HN 0.721 nan 8.290 nan 0.000 0.457 979 E N 0.952 121.051 120.200 -0.168 0.000 2.404 979 E HA 0.118 4.488 4.350 0.033 0.000 0.261 979 E C -1.648 174.938 176.600 -0.024 0.000 1.074 979 E CA -0.448 55.900 56.400 -0.086 0.000 0.917 979 E CB 0.587 30.222 29.700 -0.109 0.000 0.965 979 E HN 0.577 nan 8.360 nan 0.000 0.433 980 Y N 2.698 122.936 120.300 -0.105 0.000 2.350 980 Y HA 0.309 4.879 4.550 0.034 0.000 0.340 980 Y C -1.046 174.796 175.900 -0.096 0.000 1.006 980 Y CA -1.191 56.854 58.100 -0.091 0.000 1.166 980 Y CB 0.926 39.357 38.460 -0.049 0.000 1.168 980 Y HN 0.326 nan 8.280 nan 0.000 0.502 981 V N 10.622 130.276 119.914 -0.433 0.000 2.259 981 V HA 0.218 4.358 4.120 0.033 0.000 0.267 981 V C -1.814 173.892 176.094 -0.647 0.000 1.051 981 V CA -1.383 60.636 62.300 -0.468 0.000 0.830 981 V CB 0.944 32.595 31.823 -0.286 0.000 1.080 981 V HN 0.725 nan 8.190 nan 0.000 0.467 982 P HA -0.071 nan 4.420 nan 0.000 0.217 982 P C 1.536 178.664 177.300 -0.287 0.000 1.150 982 P CA 1.109 63.761 63.100 -0.748 0.000 0.832 982 P CB 0.315 31.723 31.700 -0.486 0.000 0.787 983 L N -2.603 118.472 121.223 -0.247 0.000 2.395 983 L HA 0.153 4.513 4.340 0.033 0.000 0.218 983 L C 1.555 178.367 176.870 -0.097 0.000 1.130 983 L CA 0.570 55.316 54.840 -0.158 0.000 0.826 983 L CB -1.265 40.586 42.059 -0.346 0.000 0.941 983 L HN 0.130 nan 8.230 nan 0.000 0.451 984 G N 0.041 108.754 108.800 -0.145 0.000 2.553 984 G HA2 -0.308 3.672 3.960 0.033 0.000 0.242 984 G HA3 -0.308 3.672 3.960 0.033 0.000 0.242 984 G C -0.095 174.790 174.900 -0.026 0.000 1.277 984 G CA -0.110 44.960 45.100 -0.049 0.000 0.910 984 G HN 0.216 nan 8.290 nan 0.000 0.576 985 S N -0.529 115.237 115.700 0.109 0.000 2.564 985 S HA 0.445 4.935 4.470 0.033 0.000 0.278 985 S C 1.973 176.629 174.600 0.093 0.000 1.333 985 S CA 0.180 58.461 58.200 0.134 0.000 1.048 985 S CB 0.607 63.953 63.200 0.244 0.000 0.900 985 S HN 0.768 nan 8.310 nan 0.000 0.505 986 L N 4.273 125.513 121.223 0.028 0.000 2.201 986 L HA -0.031 4.329 4.340 0.033 0.000 0.212 986 L C 2.828 179.766 176.870 0.112 0.000 1.105 986 L CA 0.906 55.772 54.840 0.044 0.000 0.775 986 L CB -0.347 41.678 42.059 -0.056 0.000 0.913 986 L HN 0.721 nan 8.230 nan 0.000 0.440 987 R N 0.119 120.667 120.500 0.080 0.000 2.092 987 R HA -0.149 4.211 4.340 0.033 0.000 0.231 987 R C 1.504 177.849 176.300 0.076 0.000 1.119 987 R CA 1.513 57.649 56.100 0.059 0.000 0.970 987 R CB 0.001 30.294 30.300 -0.012 0.000 0.864 987 R HN 0.413 nan 8.270 nan 0.000 0.440 988 D N -1.280 119.188 120.400 0.113 0.000 2.271 988 D HA -0.117 4.543 4.640 0.033 0.000 0.206 988 D C 1.376 177.797 176.300 0.202 0.000 0.967 988 D CA 0.712 54.797 54.000 0.141 0.000 0.867 988 D CB -0.055 40.845 40.800 0.167 0.000 0.960 988 D HN 0.239 nan 8.370 nan 0.000 0.509 989 Y N 1.539 121.907 120.300 0.114 0.000 2.231 989 Y HA 0.034 4.604 4.550 0.033 0.000 0.294 989 Y C 2.240 178.296 175.900 0.261 0.000 1.120 989 Y CA 0.849 59.060 58.100 0.185 0.000 1.141 989 Y CB -0.220 38.270 38.460 0.051 0.000 1.022 989 Y HN -0.200 nan 8.280 nan 0.000 0.523 990 L N 0.351 121.746 121.223 0.286 0.000 2.042 990 L HA -0.188 4.172 4.340 0.033 0.000 0.210 990 L C -0.541 176.424 176.870 0.158 0.000 1.076 990 L CA 1.346 56.330 54.840 0.240 0.000 0.749 990 L CB -1.821 40.372 42.059 0.222 0.000 0.893 990 L HN 0.235 nan 8.230 nan 0.000 0.432 991 P HA -0.163 nan 4.420 nan 0.000 0.216 991 P C 0.846 178.113 177.300 -0.055 0.000 1.150 991 P CA 1.452 64.571 63.100 0.031 0.000 0.837 991 P CB -0.012 31.703 31.700 0.026 0.000 0.786 992 R N -1.904 118.517 120.500 -0.132 0.000 2.466 992 R HA 0.175 4.536 4.340 0.033 0.000 0.279 992 R C 0.254 176.126 176.300 -0.713 0.000 0.976 992 R CA 0.027 55.912 56.100 -0.357 0.000 1.081 992 R CB -0.131 29.931 30.300 -0.396 0.000 1.215 992 R HN 0.392 nan 8.270 nan 0.000 0.546 993 H N -1.039 117.908 119.070 -0.205 0.000 2.930 993 H HA 0.150 4.726 4.556 0.033 0.000 0.371 993 H C -0.926 174.374 175.328 -0.047 0.000 1.169 993 H CA -0.791 55.145 56.048 -0.186 0.000 1.157 993 H CB 2.251 31.769 29.762 -0.408 0.000 1.789 993 H HN -0.114 nan 8.280 nan 0.000 0.547 994 S N 2.863 118.623 115.700 0.100 0.000 2.448 994 S HA 0.296 4.786 4.470 0.033 0.000 0.279 994 S C -0.245 174.439 174.600 0.140 0.000 1.195 994 S CA -0.590 57.662 58.200 0.086 0.000 1.051 994 S CB -0.607 62.623 63.200 0.050 0.000 0.948 994 S HN 0.331 nan 8.310 nan 0.000 0.493 995 I N 5.066 125.744 120.570 0.180 0.000 2.497 995 I HA 0.325 4.516 4.170 0.033 0.000 0.284 995 I C 1.007 177.206 176.117 0.136 0.000 1.060 995 I CA -0.501 60.896 61.300 0.161 0.000 1.071 995 I CB 0.824 38.953 38.000 0.216 0.000 1.216 995 I HN 0.727 nan 8.210 nan 0.000 0.442 996 G N 3.847 112.683 108.800 0.061 0.000 2.683 996 G HA2 0.269 4.249 3.960 0.033 0.000 0.260 996 G HA3 0.269 4.249 3.960 0.033 0.000 0.260 996 G C 0.836 175.724 174.900 -0.019 0.000 1.238 996 G CA -0.358 44.765 45.100 0.037 0.000 0.934 996 G HN 0.565 nan 8.290 nan 0.000 0.534 997 L N 0.796 121.995 121.223 -0.040 0.000 2.083 997 L HA -0.001 4.359 4.340 0.033 0.000 0.209 997 L C 2.951 179.768 176.870 -0.088 0.000 1.083 997 L CA 2.655 57.426 54.840 -0.115 0.000 0.752 997 L CB -0.887 41.048 42.059 -0.207 0.000 0.899 997 L HN 0.573 nan 8.230 nan 0.000 0.433 998 A N -0.964 121.845 122.820 -0.019 0.000 1.877 998 A HA -0.280 4.060 4.320 0.033 0.000 0.216 998 A C 2.277 179.900 177.584 0.065 0.000 1.186 998 A CA 1.762 53.851 52.037 0.087 0.000 0.620 998 A CB -0.746 18.282 19.000 0.047 0.000 0.822 998 A HN 0.567 nan 8.150 nan 0.000 0.443 999 Q N 0.051 119.798 119.800 -0.087 0.000 2.084 999 Q HA -0.071 4.289 4.340 0.033 0.000 0.202 999 Q C 1.794 177.451 176.000 -0.571 0.000 0.978 999 Q CA 1.763 57.368 55.803 -0.330 0.000 0.844 999 Q CB -0.588 27.955 28.738 -0.325 0.000 0.898 999 Q HN 0.649 nan 8.270 nan 0.000 0.426 1000 L N -0.430 120.597 121.223 -0.327 0.000 2.131 1000 L HA -0.156 4.204 4.340 0.033 0.000 0.210 1000 L C 2.239 179.056 176.870 -0.089 0.000 1.092 1000 L CA 0.817 55.542 54.840 -0.192 0.000 0.759 1000 L CB -0.371 41.609 42.059 -0.132 0.000 0.903 1000 L HN 0.263 nan 8.230 nan 0.000 0.435 1001 L N -1.317 119.861 121.223 -0.074 0.000 2.179 1001 L HA -0.171 4.189 4.340 0.033 0.000 0.208 1001 L C 2.420 179.270 176.870 -0.032 0.000 1.096 1001 L CA 0.347 55.188 54.840 0.003 0.000 0.779 1001 L CB -0.243 41.858 42.059 0.070 0.000 0.922 1001 L HN 0.202 nan 8.230 nan 0.000 0.443 1002 L N -0.808 120.321 121.223 -0.157 0.000 2.046 1002 L HA -0.199 4.161 4.340 0.033 0.000 0.208 1002 L C 2.350 179.174 176.870 -0.076 0.000 1.077 1002 L CA 1.855 56.542 54.840 -0.255 0.000 0.747 1002 L CB -0.724 41.118 42.059 -0.361 0.000 0.896 1002 L HN 0.045 nan 8.230 nan 0.000 0.432 1003 F N -0.247 119.659 119.950 -0.074 0.000 2.095 1003 F HA -0.229 4.316 4.527 0.030 0.000 0.298 1003 F C 2.549 178.331 175.800 -0.030 0.000 1.104 1003 F CA 0.990 58.949 58.000 -0.068 0.000 1.232 1003 F CB -1.669 37.308 39.000 -0.038 0.000 0.987 1003 F HN 0.153 nan 8.300 nan 0.000 0.475 1004 A N -0.670 122.287 122.820 0.227 0.000 1.902 1004 A HA -0.244 4.096 4.320 0.033 0.000 0.217 1004 A C 2.254 179.956 177.584 0.197 0.000 1.181 1004 A CA 1.676 53.889 52.037 0.294 0.000 0.623 1004 A CB -0.953 18.232 19.000 0.308 0.000 0.818 1004 A HN 0.466 nan 8.150 nan 0.000 0.443 1005 Q N -0.644 119.197 119.800 0.069 0.000 2.124 1005 Q HA -0.249 4.111 4.340 0.033 0.000 0.202 1005 Q C 2.216 178.166 176.000 -0.082 0.000 0.977 1005 Q CA 1.770 57.564 55.803 -0.014 0.000 0.850 1005 Q CB -0.133 28.578 28.738 -0.045 0.000 0.901 1005 Q HN 0.821 nan 8.270 nan 0.000 0.429 1006 Q N 0.060 119.771 119.800 -0.148 0.000 2.050 1006 Q HA -0.163 4.197 4.340 0.033 0.000 0.202 1006 Q C 2.149 177.985 176.000 -0.275 0.000 0.980 1006 Q CA 1.521 57.079 55.803 -0.410 0.000 0.840 1006 Q CB -0.122 28.220 28.738 -0.661 0.000 0.898 1006 Q HN 0.415 nan 8.270 nan 0.000 0.424 1007 I N 0.283 120.781 120.570 -0.119 0.000 2.118 1007 I HA -0.388 3.802 4.170 0.033 0.000 0.241 1007 I C 2.448 178.430 176.117 -0.225 0.000 1.070 1007 I CA 1.042 62.296 61.300 -0.076 0.000 1.327 1007 I CB -0.377 37.705 38.000 0.137 0.000 1.034 1007 I HN 0.340 nan 8.210 nan 0.000 0.405 1008 C N 0.376 119.532 119.300 -0.240 0.000 2.401 1008 C HA -0.187 4.293 4.460 0.033 0.000 0.276 1008 C C 2.680 177.499 174.990 -0.286 0.000 1.233 1008 C CA 0.989 59.807 59.018 -0.334 0.000 1.753 1008 C CB -1.172 26.444 27.740 -0.207 0.000 2.029 1008 C HN 0.499 nan 8.230 nan 0.000 0.478 1009 E N 0.111 120.217 120.200 -0.157 0.000 2.072 1009 E HA -0.099 4.271 4.350 0.033 0.000 0.191 1009 E C 2.421 178.887 176.600 -0.223 0.000 0.985 1009 E CA 1.260 57.622 56.400 -0.063 0.000 0.801 1009 E CB -0.367 29.403 29.700 0.117 0.000 0.750 1009 E HN 0.741 nan 8.360 nan 0.000 0.452 1010 G N 0.808 109.457 108.800 -0.252 0.000 2.408 1010 G HA2 -0.216 3.764 3.960 0.033 0.000 0.217 1010 G HA3 -0.216 3.764 3.960 0.033 0.000 0.217 1010 G C 1.495 176.185 174.900 -0.351 0.000 1.150 1010 G CA 0.428 45.283 45.100 -0.409 0.000 0.776 1010 G HN 0.070 nan 8.290 nan 0.000 0.542 1011 M N 1.065 120.354 119.600 -0.518 0.000 2.254 1011 M HA 0.164 4.664 4.480 0.033 0.000 0.265 1011 M C 2.949 178.841 176.300 -0.680 0.000 1.066 1011 M CA 0.985 55.797 55.300 -0.812 0.000 1.123 1011 M CB -1.018 30.477 32.600 -1.840 0.000 1.388 1011 M HN 0.310 nan 8.290 nan 0.000 0.425 1012 A N -0.661 121.892 122.820 -0.445 0.000 1.933 1012 A HA -0.212 4.128 4.320 0.033 0.000 0.218 1012 A C 2.130 179.673 177.584 -0.070 0.000 1.175 1012 A CA 1.367 53.315 52.037 -0.148 0.000 0.628 1012 A CB -1.047 17.931 19.000 -0.036 0.000 0.814 1012 A HN 0.507 nan 8.150 nan 0.000 0.444 1013 Y N 0.034 120.198 120.300 -0.227 0.000 2.114 1013 Y HA -0.160 4.410 4.550 0.033 0.000 0.284 1013 Y C 1.986 177.844 175.900 -0.069 0.000 1.143 1013 Y CA 1.832 59.839 58.100 -0.155 0.000 1.135 1013 Y CB -0.604 37.672 38.460 -0.306 0.000 0.980 1013 Y HN 0.209 nan 8.280 nan 0.000 0.499 1014 L N 0.473 121.607 121.223 -0.149 0.000 2.021 1014 L HA -0.321 4.039 4.340 0.033 0.000 0.215 1014 L C 2.447 179.378 176.870 0.103 0.000 1.074 1014 L CA 2.447 57.258 54.840 -0.049 0.000 0.760 1014 L CB -1.168 40.993 42.059 0.170 0.000 0.889 1014 L HN 0.447 nan 8.230 nan 0.000 0.433 1015 H N -1.750 117.297 119.070 -0.038 0.000 2.387 1015 H HA -0.122 4.397 4.556 -0.062 0.000 0.299 1015 H C 2.340 177.468 175.328 -0.332 0.000 1.090 1015 H CA 1.164 57.155 56.048 -0.095 0.000 1.332 1015 H CB 0.050 29.758 29.762 -0.090 0.000 1.386 1015 H HN 0.574 nan 8.280 nan 0.000 0.516 1016 S N 0.492 116.074 115.700 -0.198 0.000 2.453 1016 S HA -0.098 4.392 4.470 0.033 0.000 0.231 1016 S C 1.693 176.002 174.600 -0.485 0.000 1.005 1016 S CA 0.583 58.582 58.200 -0.335 0.000 0.949 1016 S CB 0.153 63.241 63.200 -0.186 0.000 0.774 1016 S HN 0.282 nan 8.310 nan 0.000 0.510 1017 Q N 0.731 120.295 119.800 -0.393 0.000 2.365 1017 Q HA 0.155 4.515 4.340 0.033 0.000 0.203 1017 Q C -0.521 175.526 176.000 0.079 0.000 0.929 1017 Q CA 0.271 55.931 55.803 -0.239 0.000 0.948 1017 Q CB -0.788 27.744 28.738 -0.342 0.000 1.043 1017 Q HN 0.900 nan 8.270 nan 0.000 0.505 1018 H N -2.299 116.881 119.070 0.183 0.000 2.839 1018 H HA -0.211 4.363 4.556 0.030 0.000 0.298 1018 H C -1.087 174.428 175.328 0.311 0.000 1.224 1018 H CA 0.391 56.607 56.048 0.281 0.000 1.144 1018 H CB -2.308 27.560 29.762 0.176 0.000 1.372 1018 H HN 0.255 nan 8.280 nan 0.000 0.408 1019 Y N -0.089 120.395 120.300 0.307 0.000 2.485 1019 Y HA 0.498 5.064 4.550 0.026 0.000 0.345 1019 Y C 0.744 176.850 175.900 0.343 0.000 0.998 1019 Y CA -1.156 57.092 58.100 0.247 0.000 1.059 1019 Y CB 1.288 39.869 38.460 0.200 0.000 1.234 1019 Y HN 0.170 nan 8.280 nan 0.000 0.461 1020 I N -0.546 120.183 120.570 0.266 0.000 2.607 1020 I HA 0.380 4.570 4.170 0.033 0.000 0.305 1020 I C 0.441 176.659 176.117 0.169 0.000 0.995 1020 I CA -0.666 60.784 61.300 0.251 0.000 1.148 1020 I CB 1.840 39.841 38.000 0.002 0.000 1.323 1020 I HN 0.715 nan 8.210 nan 0.000 0.461 1021 H N 4.381 123.509 119.070 0.097 0.000 2.388 1021 H HA 0.183 4.758 4.556 0.031 0.000 0.304 1021 H C 0.800 176.027 175.328 -0.170 0.000 1.049 1021 H CA 1.322 57.320 56.048 -0.084 0.000 1.371 1021 H CB 0.498 30.182 29.762 -0.130 0.000 1.436 1021 H HN 0.811 nan 8.280 nan 0.000 0.544 1022 R N -0.877 119.637 120.500 0.023 0.000 3.922 1022 R HA -0.176 4.184 4.340 0.033 0.000 0.447 1022 R C -0.120 176.375 176.300 0.326 0.000 1.035 1022 R CA 1.038 57.068 56.100 -0.117 0.000 1.289 1022 R CB -1.575 28.383 30.300 -0.571 0.000 1.906 1022 R HN 0.261 nan 8.270 nan 0.000 0.540 1023 N N 0.247 119.228 118.700 0.467 0.000 2.475 1023 N HA 0.115 4.875 4.740 0.033 0.000 0.272 1023 N C -1.398 174.266 175.510 0.257 0.000 1.482 1023 N CA -0.333 52.907 53.050 0.316 0.000 0.863 1023 N CB 0.605 39.178 38.487 0.144 0.000 1.400 1023 N HN 0.080 nan 8.380 nan 0.000 0.489 1024 L N 1.655 123.008 121.223 0.217 0.000 2.385 1024 L HA 0.704 5.064 4.340 0.033 0.000 0.281 1024 L C -0.272 176.648 176.870 0.084 0.000 1.106 1024 L CA -0.108 54.738 54.840 0.009 0.000 0.856 1024 L CB -0.015 42.103 42.059 0.100 0.000 1.186 1024 L HN 0.255 nan 8.230 nan 0.000 0.453 1025 A N 3.925 126.715 122.820 -0.051 0.000 2.609 1025 A HA 0.744 5.085 4.320 0.033 0.000 0.291 1025 A C 0.555 178.135 177.584 -0.007 0.000 1.096 1025 A CA -0.125 51.839 52.037 -0.121 0.000 0.684 1025 A CB 0.678 19.205 19.000 -0.788 0.000 1.282 1025 A HN 0.895 nan 8.150 nan 0.000 0.412 1026 A N 0.508 123.387 122.820 0.098 0.000 1.972 1026 A HA -0.122 4.218 4.320 0.033 0.000 0.219 1026 A C 1.962 179.557 177.584 0.018 0.000 1.169 1026 A CA 1.834 53.913 52.037 0.070 0.000 0.635 1026 A CB -0.644 18.425 19.000 0.115 0.000 0.810 1026 A HN 0.966 nan 8.150 nan 0.000 0.446 1027 R N -0.437 120.033 120.500 -0.049 0.000 2.159 1027 R HA -0.105 4.255 4.340 0.033 0.000 0.237 1027 R C 0.343 176.667 176.300 0.039 0.000 1.131 1027 R CA 1.632 57.677 56.100 -0.091 0.000 0.982 1027 R CB -0.580 29.561 30.300 -0.265 0.000 0.868 1027 R HN 0.386 nan 8.270 nan 0.000 0.453 1028 N N 0.688 119.419 118.700 0.052 0.000 2.235 1028 N HA 0.119 4.879 4.740 0.033 0.000 0.209 1028 N C -0.864 174.725 175.510 0.132 0.000 1.122 1028 N CA 0.088 53.256 53.050 0.196 0.000 0.845 1028 N CB 1.278 39.856 38.487 0.152 0.000 1.004 1028 N HN -0.024 nan 8.380 nan 0.000 0.499 1029 V N 2.282 122.234 119.914 0.064 0.000 2.347 1029 V HA 0.379 4.519 4.120 0.033 0.000 0.280 1029 V C 0.194 176.261 176.094 -0.046 0.000 1.021 1029 V CA -0.622 61.673 62.300 -0.008 0.000 0.847 1029 V CB 1.407 33.199 31.823 -0.051 0.000 0.990 1029 V HN 0.010 nan 8.190 nan 0.000 0.444 1030 L N 5.236 126.417 121.223 -0.070 0.000 2.358 1030 L HA 0.631 4.991 4.340 0.033 0.000 0.268 1030 L C -0.433 176.303 176.870 -0.223 0.000 1.032 1030 L CA -0.591 54.172 54.840 -0.128 0.000 0.805 1030 L CB 1.533 43.512 42.059 -0.133 0.000 1.253 1030 L HN 0.375 nan 8.230 nan 0.000 0.452 1031 L N 1.323 122.373 121.223 -0.289 0.000 2.356 1031 L HA 0.326 4.686 4.340 0.033 0.000 0.277 1031 L C -0.729 175.960 176.870 -0.302 0.000 0.996 1031 L CA -0.779 53.844 54.840 -0.361 0.000 0.822 1031 L CB 1.936 43.648 42.059 -0.578 0.000 1.256 1031 L HN 0.702 nan 8.230 nan 0.000 0.413 1032 D N 1.498 121.761 120.400 -0.229 0.000 2.440 1032 D HA 0.018 4.678 4.640 0.033 0.000 0.269 1032 D C 0.548 176.739 176.300 -0.182 0.000 1.249 1032 D CA -0.230 53.648 54.000 -0.204 0.000 1.055 1032 D CB 0.512 41.221 40.800 -0.151 0.000 1.104 1032 D HN 0.413 nan 8.370 nan 0.000 0.561 1033 N N -1.188 117.429 118.700 -0.138 0.000 2.309 1033 N HA -0.084 4.676 4.740 0.033 0.000 0.182 1033 N C 0.140 175.615 175.510 -0.058 0.000 1.018 1033 N CA 0.771 53.764 53.050 -0.094 0.000 0.876 1033 N CB 0.069 38.518 38.487 -0.064 0.000 0.972 1033 N HN 0.381 nan 8.380 nan 0.000 0.434 1034 D N 0.719 121.092 120.400 -0.046 0.000 2.325 1034 D HA 0.067 4.727 4.640 0.033 0.000 0.234 1034 D C -0.206 176.098 176.300 0.006 0.000 1.122 1034 D CA 0.130 54.122 54.000 -0.013 0.000 0.850 1034 D CB 0.245 41.041 40.800 -0.006 0.000 0.921 1034 D HN 0.146 nan 8.370 nan 0.000 0.513 1035 R N 0.304 120.789 120.500 -0.024 0.000 3.416 1035 R HA -0.164 4.196 4.340 0.033 0.000 0.263 1035 R C -0.371 175.990 176.300 0.102 0.000 1.053 1035 R CA 0.329 56.441 56.100 0.020 0.000 0.705 1035 R CB -1.971 28.406 30.300 0.129 0.000 1.124 1035 R HN 0.307 nan 8.270 nan 0.000 0.444 1036 L N 0.351 121.589 121.223 0.024 0.000 2.307 1036 L HA 0.378 4.738 4.340 0.033 0.000 0.282 1036 L C 0.896 177.763 176.870 -0.005 0.000 1.051 1036 L CA -0.939 53.946 54.840 0.076 0.000 0.804 1036 L CB 1.541 43.657 42.059 0.094 0.000 1.197 1036 L HN -0.145 nan 8.230 nan 0.000 0.431 1037 V N 4.039 123.957 119.914 0.007 0.000 2.637 1037 V HA 0.127 4.267 4.120 0.033 0.000 0.296 1037 V C 0.202 176.331 176.094 0.059 0.000 1.046 1037 V CA -0.133 62.118 62.300 -0.081 0.000 1.066 1037 V CB 0.941 32.679 31.823 -0.141 0.000 0.968 1037 V HN 0.615 nan 8.190 nan 0.000 0.483 1038 K N 5.754 126.134 120.400 -0.033 0.000 2.507 1038 K HA 0.508 4.848 4.320 0.033 0.000 0.252 1038 K C -0.916 175.686 176.600 0.003 0.000 0.943 1038 K CA -0.557 55.723 56.287 -0.011 0.000 0.808 1038 K CB 2.410 34.858 32.500 -0.088 0.000 1.142 1038 K HN 0.464 nan 8.250 nan 0.000 0.426 1039 I N 2.209 122.822 120.570 0.071 0.000 2.471 1039 I HA 0.113 4.303 4.170 0.033 0.000 0.286 1039 I C 1.087 177.382 176.117 0.297 0.000 1.079 1039 I CA 0.275 61.645 61.300 0.117 0.000 1.398 1039 I CB 0.861 38.914 38.000 0.090 0.000 1.403 1039 I HN 0.678 nan 8.210 nan 0.000 0.530 1040 G N 3.190 112.147 108.800 0.262 0.000 3.107 1040 G HA2 0.246 4.226 3.960 0.033 0.000 0.232 1040 G HA3 0.246 4.226 3.960 0.033 0.000 0.232 1040 G C -0.517 174.678 174.900 0.492 0.000 1.339 1040 G CA -0.383 44.942 45.100 0.376 0.000 1.033 1040 G HN 0.607 nan 8.290 nan 0.000 0.567 1041 D N -1.233 119.457 120.400 0.483 0.000 3.142 1041 D HA -0.175 4.485 4.640 0.033 0.000 0.221 1041 D C 0.072 176.489 176.300 0.195 0.000 1.193 1041 D CA 0.344 54.588 54.000 0.406 0.000 0.900 1041 D CB -0.947 40.076 40.800 0.371 0.000 0.886 1041 D HN 0.269 nan 8.370 nan 0.000 0.399 1042 F N -0.173 119.838 119.950 0.101 0.000 2.663 1042 F HA 0.246 4.796 4.527 0.037 0.000 0.299 1042 F C 2.356 178.071 175.800 -0.142 0.000 1.143 1042 F CA 0.090 57.999 58.000 -0.151 0.000 1.387 1042 F CB 0.451 39.419 39.000 -0.052 0.000 1.019 1042 F HN 0.372 nan 8.300 nan 0.000 0.523 1043 G N -0.158 108.681 108.800 0.064 0.000 2.501 1043 G HA2 -0.202 3.778 3.960 0.033 0.000 0.220 1043 G HA3 -0.202 3.778 3.960 0.033 0.000 0.220 1043 G C 1.359 176.273 174.900 0.023 0.000 1.114 1043 G CA 0.743 45.892 45.100 0.081 0.000 0.757 1043 G HN 0.251 nan 8.290 nan 0.000 0.559 1044 L N 0.248 121.421 121.223 -0.083 0.000 2.664 1044 L HA 0.508 4.868 4.340 0.033 0.000 0.233 1044 L C 1.757 178.503 176.870 -0.207 0.000 1.113 1044 L CA -0.670 54.091 54.840 -0.132 0.000 0.896 1044 L CB -0.152 41.833 42.059 -0.125 0.000 1.163 1044 L HN 0.182 nan 8.230 nan 0.000 0.497 1045 A N 0.298 123.016 122.820 -0.171 0.000 2.507 1045 A HA 0.387 4.727 4.320 0.033 0.000 0.235 1045 A C 0.313 177.827 177.584 -0.117 0.000 1.070 1045 A CA 0.388 52.370 52.037 -0.091 0.000 0.768 1045 A CB 0.182 19.307 19.000 0.208 0.000 1.011 1045 A HN 0.109 nan 8.150 nan 0.000 0.502 1046 K N -0.076 120.205 120.400 -0.199 0.000 2.543 1046 K HA 0.528 4.869 4.320 0.033 0.000 0.255 1046 K C -0.786 175.454 176.600 -0.600 0.000 0.934 1046 K CA -0.275 55.733 56.287 -0.465 0.000 0.810 1046 K CB 2.134 34.067 32.500 -0.945 0.000 1.315 1046 K HN 0.918 nan 8.250 nan 0.000 0.433 1047 A N 2.134 124.517 122.820 -0.728 0.000 2.450 1047 A HA 0.344 4.684 4.320 0.033 0.000 0.255 1047 A C 0.052 177.427 177.584 -0.349 0.000 1.096 1047 A CA -0.342 51.238 52.037 -0.762 0.000 0.778 1047 A CB 0.194 18.857 19.000 -0.561 0.000 1.031 1047 A HN 0.341 nan 8.150 nan 0.000 0.494 1048 V N 5.752 125.542 119.914 -0.207 0.000 2.432 1048 V HA 0.220 4.360 4.120 0.033 0.000 0.271 1048 V C -1.910 174.153 176.094 -0.051 0.000 1.046 1048 V CA -1.091 61.149 62.300 -0.099 0.000 0.945 1048 V CB 0.840 32.587 31.823 -0.126 0.000 0.992 1048 V HN 0.820 nan 8.190 nan 0.000 0.471 1049 P HA 0.120 nan 4.420 nan 0.000 0.268 1049 P C -0.212 177.104 177.300 0.027 0.000 1.204 1049 P CA -0.295 62.810 63.100 0.009 0.000 0.768 1049 P CB 0.431 32.152 31.700 0.034 0.000 0.842 1050 E N 2.012 122.193 120.200 -0.032 0.000 2.529 1050 E HA 0.221 4.591 4.350 0.033 0.000 0.259 1050 E C 1.418 177.937 176.600 -0.136 0.000 0.966 1050 E CA 1.848 58.191 56.400 -0.095 0.000 0.937 1050 E CB -0.599 29.046 29.700 -0.092 0.000 0.923 1050 E HN 0.714 nan 8.360 nan 0.000 0.468 1051 G N 3.523 112.216 108.800 -0.178 0.000 2.159 1051 G HA2 -0.287 3.693 3.960 0.033 0.000 0.256 1051 G HA3 -0.287 3.693 3.960 0.033 0.000 0.256 1051 G C -0.253 174.380 174.900 -0.444 0.000 0.977 1051 G CA 0.419 45.348 45.100 -0.285 0.000 0.652 1051 G HN 0.695 nan 8.290 nan 0.000 0.531 1052 H N -0.466 118.528 119.070 -0.126 0.000 2.538 1052 H HA 0.520 5.094 4.556 0.029 0.000 0.353 1052 H C 0.849 176.084 175.328 -0.156 0.000 1.109 1052 H CA -0.211 55.702 56.048 -0.224 0.000 1.192 1052 H CB 1.259 30.794 29.762 -0.378 0.000 1.555 1052 H HN 0.397 nan 8.280 nan 0.000 0.518 1053 E N 2.252 122.455 120.200 0.003 0.000 2.476 1053 E HA 0.077 4.447 4.350 0.033 0.000 0.196 1053 E C -0.759 175.848 176.600 0.012 0.000 1.029 1053 E CA -0.227 56.246 56.400 0.121 0.000 0.896 1053 E CB 0.297 30.178 29.700 0.300 0.000 1.012 1053 E HN 0.559 nan 8.360 nan 0.000 0.475 1054 Y N -2.041 118.119 120.300 -0.233 0.000 2.571 1054 Y HA 0.531 5.094 4.550 0.022 0.000 0.341 1054 Y C -1.552 174.205 175.900 -0.238 0.000 1.076 1054 Y CA -2.197 55.630 58.100 -0.454 0.000 1.029 1054 Y CB 0.765 38.632 38.460 -0.988 0.000 1.308 1054 Y HN -0.037 nan 8.280 nan 0.000 0.461 1055 Y N 2.986 123.216 120.300 -0.118 0.000 2.320 1055 Y HA 0.553 5.119 4.550 0.027 0.000 0.334 1055 Y C -0.125 175.806 175.900 0.053 0.000 1.055 1055 Y CA -1.103 56.933 58.100 -0.107 0.000 1.143 1055 Y CB 1.180 39.552 38.460 -0.146 0.000 1.193 1055 Y HN 0.868 nan 8.280 nan 0.000 0.477 1056 R N 6.515 126.658 120.500 -0.594 0.000 2.205 1056 R HA 0.425 4.785 4.340 0.033 0.000 0.342 1056 R C -1.235 174.686 176.300 -0.632 0.000 1.058 1056 R CA -0.598 55.261 56.100 -0.401 0.000 0.904 1056 R CB -0.064 30.120 30.300 -0.193 0.000 1.089 1056 R HN 0.654 nan 8.270 nan 0.000 0.471 1057 V N 3.127 122.868 119.914 -0.289 0.000 2.540 1057 V HA 0.229 4.369 4.120 0.033 0.000 0.297 1057 V C 0.164 176.227 176.094 -0.052 0.000 1.024 1057 V CA -0.326 61.879 62.300 -0.158 0.000 1.105 1057 V CB 0.139 31.857 31.823 -0.175 0.000 0.938 1057 V HN 0.735 nan 8.190 nan 0.000 0.482 1058 R N 2.993 123.469 120.500 -0.039 0.000 2.549 1058 R HA 0.636 4.996 4.340 0.033 0.000 0.259 1058 R C -0.026 176.327 176.300 0.088 0.000 1.095 1058 R CA -0.407 55.718 56.100 0.042 0.000 1.148 1058 R CB 0.484 30.773 30.300 -0.019 0.000 1.181 1058 R HN 1.022 nan 8.270 nan 0.000 0.571 1059 E N 0.735 121.007 120.200 0.120 0.000 7.548 1059 E HA -0.225 4.146 4.350 0.033 0.000 0.443 1059 E C -1.485 175.240 176.600 0.208 0.000 0.387 1059 E CA 0.157 56.621 56.400 0.106 0.000 0.714 1059 E CB -0.021 29.694 29.700 0.025 0.000 0.961 1059 E HN 0.680 nan 8.360 nan 0.000 0.264 1060 D N 3.751 124.273 120.400 0.203 0.000 2.524 1060 D HA 0.415 5.075 4.640 0.033 0.000 0.222 1060 D C 0.248 176.608 176.300 0.099 0.000 1.142 1060 D CA 0.750 54.888 54.000 0.230 0.000 0.973 1060 D CB 0.144 41.043 40.800 0.166 0.000 1.025 1060 D HN 0.547 nan 8.370 nan 0.000 0.519 1061 G N 1.139 109.976 108.800 0.061 0.000 2.940 1061 G HA2 0.189 4.169 3.960 0.033 0.000 0.164 1061 G HA3 0.189 4.169 3.960 0.033 0.000 0.164 1061 G C -0.434 174.470 174.900 0.006 0.000 1.326 1061 G CA -0.675 44.437 45.100 0.019 0.000 1.020 1061 G HN 0.297 nan 8.290 nan 0.000 0.586 1062 D N 1.143 121.538 120.400 -0.009 0.000 2.359 1062 D HA 0.363 5.023 4.640 0.033 0.000 0.250 1062 D C -0.253 176.022 176.300 -0.042 0.000 1.264 1062 D CA 0.572 54.560 54.000 -0.020 0.000 0.911 1062 D CB 1.103 41.893 40.800 -0.015 0.000 1.056 1062 D HN 0.011 nan 8.370 nan 0.000 0.499 1063 S N 2.244 117.905 115.700 -0.065 0.000 2.501 1063 S HA 0.430 4.920 4.470 0.033 0.000 0.301 1063 S C -2.239 172.228 174.600 -0.221 0.000 1.096 1063 S CA -1.255 56.866 58.200 -0.133 0.000 1.063 1063 S CB 1.623 64.772 63.200 -0.085 0.000 1.042 1063 S HN 0.271 nan 8.310 nan 0.000 0.494 1064 P HA 0.130 nan 4.420 nan 0.000 0.231 1064 P C 0.981 178.098 177.300 -0.305 0.000 1.811 1064 P CA -0.290 62.656 63.100 -0.258 0.000 1.051 1064 P CB -0.388 31.128 31.700 -0.307 0.000 1.951 1065 V N -2.598 117.137 119.914 -0.298 0.000 2.626 1065 V HA -0.173 3.967 4.120 0.033 0.000 0.252 1065 V C 1.541 177.491 176.094 -0.241 0.000 1.067 1065 V CA 1.257 63.344 62.300 -0.356 0.000 1.081 1065 V CB -1.722 29.814 31.823 -0.478 0.000 0.686 1065 V HN 0.032 nan 8.190 nan 0.000 0.468 1066 F N -1.014 119.006 119.950 0.117 0.000 2.802 1066 F HA 0.208 4.754 4.527 0.030 0.000 0.300 1066 F C 1.842 177.625 175.800 -0.029 0.000 1.168 1066 F CA 0.179 58.159 58.000 -0.034 0.000 1.433 1066 F CB -0.439 38.519 39.000 -0.070 0.000 1.115 1066 F HN 0.259 nan 8.300 nan 0.000 0.582 1067 W N -1.714 119.752 121.300 0.277 0.000 3.132 1067 W HA 0.158 4.831 4.660 0.021 0.000 0.364 1067 W C -0.397 176.513 176.519 0.652 0.000 1.129 1067 W CA -0.115 57.485 57.345 0.426 0.000 1.815 1067 W CB 0.169 29.818 29.460 0.316 0.000 1.099 1067 W HN -0.223 nan 8.180 nan 0.000 0.605 1068 Y N 0.909 121.411 120.300 0.335 0.000 2.377 1068 Y HA 0.535 5.111 4.550 0.043 0.000 0.339 1068 Y C 0.634 176.154 175.900 -0.634 0.000 1.011 1068 Y CA -2.059 56.044 58.100 0.004 0.000 1.093 1068 Y CB 0.808 39.262 38.460 -0.011 0.000 1.201 1068 Y HN -0.219 nan 8.280 nan 0.000 0.455 1069 A N 5.730 127.941 122.820 -1.015 0.000 2.425 1069 A HA 0.301 4.641 4.320 0.033 0.000 0.242 1069 A C -1.683 175.374 177.584 -0.879 0.000 1.077 1069 A CA -1.028 50.019 52.037 -1.650 0.000 0.781 1069 A CB -0.048 18.358 19.000 -0.989 0.000 1.020 1069 A HN 0.606 nan 8.150 nan 0.000 0.494 1070 P HA -0.168 nan 4.420 nan 0.000 0.220 1070 P C 1.301 178.443 177.300 -0.263 0.000 1.148 1070 P CA 1.416 64.271 63.100 -0.409 0.000 0.803 1070 P CB 0.124 31.637 31.700 -0.311 0.000 0.782 1071 E N -0.512 119.527 120.200 -0.269 0.000 2.204 1071 E HA -0.155 4.215 4.350 0.033 0.000 0.194 1071 E C 1.433 177.955 176.600 -0.130 0.000 0.989 1071 E CA 1.267 57.576 56.400 -0.151 0.000 0.824 1071 E CB -1.410 28.240 29.700 -0.084 0.000 0.756 1071 E HN 0.232 nan 8.360 nan 0.000 0.477 1072 C N 0.920 120.079 119.300 -0.235 0.000 2.486 1072 C HA 0.119 4.599 4.460 0.033 0.000 0.279 1072 C C 2.866 177.843 174.990 -0.021 0.000 1.302 1072 C CA 0.144 59.028 59.018 -0.222 0.000 1.720 1072 C CB -0.991 26.426 27.740 -0.538 0.000 2.030 1072 C HN 0.354 nan 8.230 nan 0.000 0.490 1073 L N 0.525 121.730 121.223 -0.030 0.000 2.109 1073 L HA -0.076 4.284 4.340 0.033 0.000 0.207 1073 L C 2.718 179.659 176.870 0.118 0.000 1.086 1073 L CA 1.395 56.276 54.840 0.067 0.000 0.760 1073 L CB -0.501 41.527 42.059 -0.051 0.000 0.910 1073 L HN 0.368 nan 8.230 nan 0.000 0.437 1074 K N 0.115 120.534 120.400 0.031 0.000 2.225 1074 K HA -0.010 4.330 4.320 0.033 0.000 0.204 1074 K C 1.611 178.190 176.600 -0.035 0.000 1.047 1074 K CA 0.669 56.940 56.287 -0.026 0.000 0.970 1074 K CB 0.421 32.883 32.500 -0.064 0.000 0.939 1074 K HN 0.135 nan 8.250 nan 0.000 0.472 1075 E N -0.649 119.549 120.200 -0.004 0.000 2.447 1075 E HA 0.002 4.372 4.350 0.033 0.000 0.195 1075 E C -0.830 175.809 176.600 0.065 0.000 1.028 1075 E CA -0.098 56.283 56.400 -0.031 0.000 0.876 1075 E CB 0.267 29.925 29.700 -0.069 0.000 0.885 1075 E HN 0.197 nan 8.360 nan 0.000 0.500 1076 Y N 0.107 120.340 120.300 -0.112 0.000 3.689 1076 Y HA -0.279 4.292 4.550 0.035 0.000 0.221 1076 Y C -0.531 175.289 175.900 -0.134 0.000 1.247 1076 Y CA 0.359 58.404 58.100 -0.093 0.000 1.671 1076 Y CB -2.136 36.276 38.460 -0.079 0.000 1.521 1076 Y HN -0.044 nan 8.280 nan 0.000 0.632 1077 K N 0.121 120.478 120.400 -0.070 0.000 2.244 1077 K HA 0.566 4.906 4.320 0.033 0.000 0.260 1077 K C -0.827 175.698 176.600 -0.125 0.000 0.951 1077 K CA -0.769 55.376 56.287 -0.236 0.000 0.826 1077 K CB 1.663 33.842 32.500 -0.534 0.000 1.108 1077 K HN 0.057 nan 8.250 nan 0.000 0.433 1078 F N 3.567 123.405 119.950 -0.187 0.000 2.403 1078 F HA 0.338 4.891 4.527 0.045 0.000 0.355 1078 F C -0.953 174.776 175.800 -0.119 0.000 1.119 1078 F CA -0.595 57.346 58.000 -0.098 0.000 1.007 1078 F CB 0.681 39.652 39.000 -0.047 0.000 1.194 1078 F HN 0.469 nan 8.300 nan 0.000 0.443 1079 Y N 3.816 124.092 120.300 -0.040 0.000 2.488 1079 Y HA 0.197 4.762 4.550 0.025 0.000 0.325 1079 Y C 0.637 176.543 175.900 0.010 0.000 1.204 1079 Y CA -0.603 57.493 58.100 -0.006 0.000 1.229 1079 Y CB 0.574 39.035 38.460 0.001 0.000 1.274 1079 Y HN 0.538 nan 8.280 nan 0.000 0.493 1080 Y N 0.542 120.990 120.300 0.245 0.000 2.114 1080 Y HA -0.324 4.207 4.550 -0.032 0.000 0.282 1080 Y C 2.351 178.419 175.900 0.280 0.000 1.165 1080 Y CA 1.700 59.814 58.100 0.023 0.000 1.148 1080 Y CB -1.118 37.211 38.460 -0.218 0.000 0.972 1080 Y HN 0.734 nan 8.280 nan 0.000 0.504 1081 A N -0.729 122.295 122.820 0.339 0.000 2.131 1081 A HA -0.197 4.143 4.320 0.033 0.000 0.220 1081 A C 2.336 180.003 177.584 0.139 0.000 1.158 1081 A CA 1.937 54.084 52.037 0.184 0.000 0.665 1081 A CB -0.825 18.212 19.000 0.062 0.000 0.795 1081 A HN 0.451 nan 8.150 nan 0.000 0.460 1082 S N -0.134 115.586 115.700 0.034 0.000 2.395 1082 S HA -0.091 4.399 4.470 0.033 0.000 0.225 1082 S C 1.497 176.117 174.600 0.033 0.000 1.027 1082 S CA 0.917 58.963 58.200 -0.255 0.000 0.965 1082 S CB -0.298 62.244 63.200 -1.096 0.000 0.812 1082 S HN 0.581 nan 8.310 nan 0.000 0.482 1083 D N 1.429 122.063 120.400 0.390 0.000 2.182 1083 D HA -0.057 4.603 4.640 0.033 0.000 0.201 1083 D C 1.901 178.599 176.300 0.663 0.000 0.986 1083 D CA 0.627 55.069 54.000 0.737 0.000 0.847 1083 D CB -0.248 41.165 40.800 1.021 0.000 0.942 1083 D HN 0.180 nan 8.370 nan 0.000 0.467 1084 V N 0.620 120.747 119.914 0.355 0.000 2.427 1084 V HA -0.175 3.965 4.120 0.033 0.000 0.248 1084 V C 2.163 178.431 176.094 0.289 0.000 1.051 1084 V CA 1.072 63.366 62.300 -0.010 0.000 1.048 1084 V CB -0.402 31.244 31.823 -0.295 0.000 0.666 1084 V HN 0.398 nan 8.190 nan 0.000 0.456 1085 W N 1.346 122.759 121.300 0.188 0.000 2.335 1085 W HA -0.221 4.426 4.660 -0.021 0.000 0.311 1085 W C 2.485 179.269 176.519 0.442 0.000 1.213 1085 W CA 2.206 59.735 57.345 0.306 0.000 1.274 1085 W CB -0.580 29.018 29.460 0.229 0.000 1.148 1085 W HN 0.349 nan 8.180 nan 0.000 0.498 1086 S N 0.761 116.934 115.700 0.789 0.000 2.400 1086 S HA -0.243 4.247 4.470 0.033 0.000 0.232 1086 S C 1.534 176.502 174.600 0.614 0.000 1.025 1086 S CA 1.620 60.283 58.200 0.772 0.000 0.993 1086 S CB -1.082 62.575 63.200 0.763 0.000 0.808 1086 S HN 0.354 nan 8.310 nan 0.000 0.478 1087 F N 2.807 123.014 119.950 0.427 0.000 2.102 1087 F HA -0.001 4.544 4.527 0.030 0.000 0.298 1087 F C 2.319 178.239 175.800 0.201 0.000 1.105 1087 F CA 1.231 59.429 58.000 0.330 0.000 1.239 1087 F CB -1.099 38.117 39.000 0.361 0.000 0.991 1087 F HN 0.208 nan 8.300 nan 0.000 0.474 1088 G N 0.200 108.997 108.800 -0.004 0.000 2.503 1088 G HA2 -0.269 3.711 3.960 0.033 0.000 0.221 1088 G HA3 -0.269 3.711 3.960 0.033 0.000 0.221 1088 G C 1.674 176.569 174.900 -0.008 0.000 1.131 1088 G CA 1.542 46.428 45.100 -0.357 0.000 0.756 1088 G HN 0.384 nan 8.290 nan 0.000 0.572 1089 V N 0.637 120.766 119.914 0.358 0.000 2.379 1089 V HA -0.126 4.014 4.120 0.033 0.000 0.245 1089 V C 3.087 179.363 176.094 0.303 0.000 1.044 1089 V CA 2.200 64.722 62.300 0.371 0.000 1.036 1089 V CB -0.967 30.958 31.823 0.170 0.000 0.664 1089 V HN 0.375 nan 8.190 nan 0.000 0.453 1090 T N 0.899 115.606 114.554 0.255 0.000 2.759 1090 T HA -0.188 4.182 4.350 0.033 0.000 0.269 1090 T C 1.907 176.574 174.700 -0.055 0.000 1.042 1090 T CA 1.726 63.925 62.100 0.166 0.000 1.140 1090 T CB -0.346 68.600 68.868 0.130 0.000 0.864 1090 T HN 0.257 nan 8.240 nan 0.000 0.455 1091 L N 0.529 121.542 121.223 -0.351 0.000 2.017 1091 L HA -0.015 4.345 4.340 0.033 0.000 0.208 1091 L C 2.117 178.924 176.870 -0.105 0.000 1.073 1091 L CA 1.644 56.268 54.840 -0.360 0.000 0.745 1091 L CB -1.136 40.558 42.059 -0.608 0.000 0.894 1091 L HN 0.342 nan 8.230 nan 0.000 0.432 1092 Y N 0.670 120.919 120.300 -0.085 0.000 2.114 1092 Y HA -0.314 4.254 4.550 0.031 0.000 0.282 1092 Y C 2.416 178.328 175.900 0.020 0.000 1.165 1092 Y CA 2.380 60.502 58.100 0.037 0.000 1.148 1092 Y CB -0.256 38.320 38.460 0.194 0.000 0.972 1092 Y HN 0.390 nan 8.280 nan 0.000 0.504 1093 E N 0.223 120.477 120.200 0.089 0.000 2.038 1093 E HA -0.248 4.122 4.350 0.033 0.000 0.195 1093 E C 2.252 178.807 176.600 -0.076 0.000 1.000 1093 E CA 1.791 58.215 56.400 0.040 0.000 0.803 1093 E CB -0.399 29.438 29.700 0.228 0.000 0.750 1093 E HN 0.530 nan 8.360 nan 0.000 0.448 1094 L N 0.278 121.466 121.223 -0.058 0.000 2.042 1094 L HA -0.224 4.136 4.340 0.033 0.000 0.210 1094 L C 2.440 179.175 176.870 -0.225 0.000 1.076 1094 L CA 0.901 55.691 54.840 -0.083 0.000 0.749 1094 L CB -0.392 41.650 42.059 -0.028 0.000 0.893 1094 L HN 0.157 nan 8.230 nan 0.000 0.432 1095 L N -0.495 120.581 121.223 -0.244 0.000 2.395 1095 L HA -0.078 4.282 4.340 0.033 0.000 0.218 1095 L C 2.464 179.184 176.870 -0.250 0.000 1.130 1095 L CA 1.332 56.008 54.840 -0.273 0.000 0.826 1095 L CB -0.457 41.481 42.059 -0.201 0.000 0.941 1095 L HN 0.353 nan 8.230 nan 0.000 0.451 1096 T N -4.889 109.488 114.554 -0.294 0.000 3.129 1096 T HA -0.032 4.338 4.350 0.033 0.000 0.251 1096 T C 0.691 175.422 174.700 0.052 0.000 1.117 1096 T CA -0.117 61.878 62.100 -0.175 0.000 1.034 1096 T CB -0.420 68.241 68.868 -0.346 0.000 0.968 1096 T HN 0.414 nan 8.240 nan 0.000 0.526 1097 H N -0.802 118.221 119.070 -0.078 0.000 2.899 1097 H HA -0.168 4.410 4.556 0.036 0.000 0.282 1097 H C 0.538 175.869 175.328 0.006 0.000 1.198 1097 H CA 0.418 56.459 56.048 -0.012 0.000 1.140 1097 H CB -2.382 27.374 29.762 -0.010 0.000 1.317 1097 H HN 0.611 nan 8.280 nan 0.000 0.375 1098 C N 0.807 120.145 119.300 0.063 0.000 4.350 1098 C HA -0.193 4.287 4.460 0.033 0.000 0.302 1098 C C 1.007 176.039 174.990 0.069 0.000 1.390 1098 C CA 0.944 60.007 59.018 0.074 0.000 2.016 1098 C CB -1.623 26.172 27.740 0.092 0.000 1.271 1098 C HN 0.696 nan 8.230 nan 0.000 0.760 1099 D N 0.354 120.784 120.400 0.050 0.000 2.343 1099 D HA 0.195 4.855 4.640 0.033 0.000 0.255 1099 D C 1.140 177.461 176.300 0.036 0.000 1.187 1099 D CA 0.499 54.519 54.000 0.034 0.000 0.875 1099 D CB 1.180 41.989 40.800 0.013 0.000 1.136 1099 D HN 0.442 nan 8.370 nan 0.000 0.469 1100 S N 2.183 117.904 115.700 0.035 0.000 2.387 1100 S HA -0.208 4.282 4.470 0.033 0.000 0.230 1100 S C 1.969 176.584 174.600 0.025 0.000 1.035 1100 S CA 1.610 59.833 58.200 0.038 0.000 1.014 1100 S CB -0.093 63.126 63.200 0.032 0.000 0.836 1100 S HN 0.726 nan 8.310 nan 0.000 0.466 1101 S N 0.607 116.314 115.700 0.012 0.000 2.453 1101 S HA 0.023 4.513 4.470 0.033 0.000 0.231 1101 S C 1.419 176.017 174.600 -0.003 0.000 1.005 1101 S CA 0.436 58.636 58.200 -0.000 0.000 0.949 1101 S CB -0.131 63.066 63.200 -0.005 0.000 0.774 1101 S HN 0.306 nan 8.310 nan 0.000 0.510 1102 Q N 2.032 121.841 119.800 0.016 0.000 2.247 1102 Q HA 0.294 4.654 4.340 0.033 0.000 0.204 1102 Q C 0.688 176.752 176.000 0.108 0.000 0.872 1102 Q CA 0.190 56.022 55.803 0.048 0.000 0.951 1102 Q CB 0.293 29.051 28.738 0.033 0.000 1.099 1102 Q HN 0.753 nan 8.270 nan 0.000 0.501 1103 S N 0.868 116.603 115.700 0.058 0.000 2.573 1103 S HA 0.099 4.589 4.470 0.033 0.000 0.277 1103 S C -1.703 172.852 174.600 -0.075 0.000 1.346 1103 S CA -0.809 57.434 58.200 0.071 0.000 1.034 1103 S CB 1.115 64.356 63.200 0.069 0.000 0.879 1103 S HN -0.111 nan 8.310 nan 0.000 0.528 1104 P HA -0.010 nan 4.420 nan 0.000 0.215 1104 P C -1.555 175.442 177.300 -0.505 0.000 1.153 1104 P CA 1.300 64.109 63.100 -0.485 0.000 0.853 1104 P CB -1.156 30.113 31.700 -0.719 0.000 0.788 1105 P HA -0.122 nan 4.420 nan 0.000 0.216 1105 P C 1.536 178.516 177.300 -0.534 0.000 1.153 1105 P CA 1.878 64.439 63.100 -0.899 0.000 0.848 1105 P CB -0.739 30.761 31.700 -0.333 0.000 0.787 1106 T N 0.217 114.611 114.554 -0.267 0.000 2.595 1106 T HA -0.162 4.208 4.350 0.033 0.000 0.264 1106 T C 1.755 176.338 174.700 -0.195 0.000 1.058 1106 T CA 1.355 63.354 62.100 -0.168 0.000 1.166 1106 T CB -0.662 68.152 68.868 -0.089 0.000 0.863 1106 T HN 0.068 nan 8.240 nan 0.000 0.415 1107 K N 0.601 120.856 120.400 -0.241 0.000 2.001 1107 K HA -0.071 4.269 4.320 0.033 0.000 0.214 1107 K C 2.068 178.497 176.600 -0.285 0.000 1.050 1107 K CA 1.439 57.555 56.287 -0.285 0.000 0.934 1107 K CB -0.945 31.310 32.500 -0.408 0.000 0.718 1107 K HN 0.294 nan 8.250 nan 0.000 0.443 1108 F N 1.434 121.178 119.950 -0.343 0.000 2.120 1108 F HA -0.169 4.375 4.527 0.028 0.000 0.300 1108 F C 2.369 178.066 175.800 -0.171 0.000 1.095 1108 F CA 1.074 58.909 58.000 -0.274 0.000 1.249 1108 F CB -0.767 38.038 39.000 -0.324 0.000 0.995 1108 F HN -0.048 nan 8.300 nan 0.000 0.480 1109 L N -0.633 120.564 121.223 -0.042 0.000 2.083 1109 L HA -0.192 4.168 4.340 0.033 0.000 0.209 1109 L C 2.258 179.133 176.870 0.008 0.000 1.083 1109 L CA 1.354 56.197 54.840 0.005 0.000 0.752 1109 L CB -0.696 41.345 42.059 -0.031 0.000 0.899 1109 L HN 0.148 nan 8.230 nan 0.000 0.433 1110 E N 0.205 120.387 120.200 -0.029 0.000 2.072 1110 E HA -0.190 4.180 4.350 0.033 0.000 0.191 1110 E C 2.352 178.948 176.600 -0.007 0.000 0.985 1110 E CA 0.980 57.365 56.400 -0.024 0.000 0.801 1110 E CB -0.148 29.523 29.700 -0.049 0.000 0.750 1110 E HN 0.448 nan 8.360 nan 0.000 0.452 1111 L N 0.604 121.825 121.223 -0.003 0.000 2.131 1111 L HA -0.167 4.193 4.340 0.033 0.000 0.210 1111 L C 2.310 179.209 176.870 0.048 0.000 1.092 1111 L CA 0.761 55.612 54.840 0.019 0.000 0.759 1111 L CB -0.178 41.898 42.059 0.029 0.000 0.903 1111 L HN 0.152 nan 8.230 nan 0.000 0.435 1112 I N -1.332 119.279 120.570 0.068 0.000 2.277 1112 I HA -0.112 4.078 4.170 0.033 0.000 0.243 1112 I C 1.887 178.028 176.117 0.040 0.000 1.094 1112 I CA 1.274 62.612 61.300 0.062 0.000 1.393 1112 I CB -0.186 37.863 38.000 0.082 0.000 1.078 1112 I HN 0.423 nan 8.210 nan 0.000 0.417 1113 G N 0.920 109.739 108.800 0.032 0.000 2.981 1113 G HA2 -0.197 3.783 3.960 0.033 0.000 0.199 1113 G HA3 -0.197 3.783 3.960 0.033 0.000 0.199 1113 G C 0.493 175.406 174.900 0.023 0.000 1.586 1113 G CA -0.034 45.079 45.100 0.022 0.000 1.162 1113 G HN 0.353 nan 8.290 nan 0.000 0.538 1114 I N 1.262 121.850 120.570 0.031 0.000 3.060 1114 I HA 0.653 4.843 4.170 0.033 0.000 0.285 1114 I C 0.953 177.092 176.117 0.037 0.000 1.190 1114 I CA -0.325 60.994 61.300 0.032 0.000 1.363 1114 I CB 0.644 38.665 38.000 0.034 0.000 1.396 1114 I HN 0.738 nan 8.210 nan 0.000 0.607 1115 A N 2.761 125.602 122.820 0.035 0.000 2.280 1115 A HA 0.263 4.603 4.320 0.033 0.000 0.268 1115 A C 0.802 178.419 177.584 0.055 0.000 1.111 1115 A CA -0.493 51.566 52.037 0.036 0.000 0.814 1115 A CB 0.137 19.155 19.000 0.029 0.000 1.093 1115 A HN 0.826 nan 8.150 nan 0.000 0.498 1116 Q N -0.091 119.744 119.800 0.057 0.000 2.561 1116 Q HA 0.078 4.438 4.340 0.033 0.000 0.217 1116 Q C 1.235 177.288 176.000 0.089 0.000 0.980 1116 Q CA 1.367 57.222 55.803 0.086 0.000 0.927 1116 Q CB -0.297 28.486 28.738 0.076 0.000 0.980 1116 Q HN 0.793 nan 8.270 nan 0.000 0.525 1117 G N -0.270 108.569 108.800 0.065 0.000 2.747 1117 G HA2 -0.067 3.913 3.960 0.033 0.000 0.202 1117 G HA3 -0.067 3.913 3.960 0.033 0.000 0.202 1117 G C 1.107 176.034 174.900 0.046 0.000 1.090 1117 G CA -0.243 44.889 45.100 0.053 0.000 0.779 1117 G HN 0.215 nan 8.290 nan 0.000 0.535 1118 Q N -0.318 119.509 119.800 0.045 0.000 2.403 1118 Q HA 0.260 4.620 4.340 0.033 0.000 0.203 1118 Q C 0.662 176.687 176.000 0.041 0.000 0.932 1118 Q CA -0.327 55.498 55.803 0.036 0.000 0.945 1118 Q CB 0.211 28.967 28.738 0.030 0.000 1.045 1118 Q HN 0.326 nan 8.270 nan 0.000 0.511 1119 M N 1.931 121.568 119.600 0.061 0.000 2.238 1119 M HA 0.029 4.529 4.480 0.033 0.000 0.350 1119 M C -0.196 176.124 176.300 0.034 0.000 1.321 1119 M CA 0.358 55.703 55.300 0.074 0.000 1.097 1119 M CB 0.558 33.246 32.600 0.148 0.000 1.713 1119 M HN 0.054 nan 8.290 nan 0.000 0.455 1120 T N 1.804 116.366 114.554 0.014 0.000 2.893 1120 T HA 0.452 4.822 4.350 0.033 0.000 0.291 1120 T C 0.582 175.252 174.700 -0.051 0.000 1.028 1120 T CA -0.583 61.506 62.100 -0.018 0.000 0.995 1120 T CB 1.328 70.188 68.868 -0.013 0.000 1.051 1120 T HN 0.579 nan 8.240 nan 0.000 0.470 1121 V N 2.998 122.869 119.914 -0.072 0.000 2.392 1121 V HA -0.088 4.052 4.120 0.033 0.000 0.249 1121 V C 2.084 178.132 176.094 -0.077 0.000 1.059 1121 V CA 1.625 63.867 62.300 -0.096 0.000 1.051 1121 V CB -0.809 30.978 31.823 -0.060 0.000 0.658 1121 V HN 0.869 nan 8.190 nan 0.000 0.455 1122 L N 0.077 121.268 121.223 -0.053 0.000 2.046 1122 L HA -0.183 4.177 4.340 0.033 0.000 0.208 1122 L C 2.676 179.522 176.870 -0.039 0.000 1.077 1122 L CA 2.626 57.439 54.840 -0.046 0.000 0.747 1122 L CB -0.800 41.237 42.059 -0.037 0.000 0.896 1122 L HN 0.364 nan 8.230 nan 0.000 0.432 1123 R N -0.343 120.140 120.500 -0.028 0.000 2.115 1123 R HA -0.177 4.183 4.340 0.033 0.000 0.230 1123 R C 2.119 178.406 176.300 -0.020 0.000 1.111 1123 R CA 1.230 57.323 56.100 -0.012 0.000 0.976 1123 R CB -0.472 29.832 30.300 0.008 0.000 0.870 1123 R HN 0.352 nan 8.270 nan 0.000 0.445 1124 L N -0.111 121.082 121.223 -0.051 0.000 2.027 1124 L HA -0.093 4.267 4.340 0.033 0.000 0.206 1124 L C 1.698 178.501 176.870 -0.112 0.000 1.074 1124 L CA 2.143 56.921 54.840 -0.104 0.000 0.745 1124 L CB -0.922 41.022 42.059 -0.191 0.000 0.898 1124 L HN 0.184 nan 8.230 nan 0.000 0.433 1125 T N -0.491 114.002 114.554 -0.102 0.000 2.720 1125 T HA -0.214 4.156 4.350 0.033 0.000 0.268 1125 T C 1.732 176.401 174.700 -0.052 0.000 1.037 1125 T CA 1.885 63.931 62.100 -0.090 0.000 1.144 1125 T CB -0.286 68.533 68.868 -0.083 0.000 0.864 1125 T HN 0.473 nan 8.240 nan 0.000 0.444 1126 E N 0.526 120.705 120.200 -0.034 0.000 2.072 1126 E HA -0.037 4.333 4.350 0.033 0.000 0.191 1126 E C 2.256 178.858 176.600 0.005 0.000 0.985 1126 E CA 0.717 57.109 56.400 -0.014 0.000 0.801 1126 E CB -0.278 29.416 29.700 -0.010 0.000 0.750 1126 E HN 0.403 nan 8.360 nan 0.000 0.452 1127 L N 0.922 122.151 121.223 0.010 0.000 2.042 1127 L HA -0.219 4.141 4.340 0.033 0.000 0.210 1127 L C 2.145 179.049 176.870 0.057 0.000 1.076 1127 L CA 1.361 56.225 54.840 0.039 0.000 0.749 1127 L CB -0.109 41.982 42.059 0.054 0.000 0.893 1127 L HN 0.115 nan 8.230 nan 0.000 0.432 1128 L N -0.487 120.760 121.223 0.040 0.000 2.109 1128 L HA -0.153 4.207 4.340 0.033 0.000 0.207 1128 L C 2.500 179.424 176.870 0.090 0.000 1.086 1128 L CA 1.240 56.134 54.840 0.089 0.000 0.760 1128 L CB -0.495 41.605 42.059 0.068 0.000 0.910 1128 L HN 0.294 nan 8.230 nan 0.000 0.437 1129 E N 0.045 120.270 120.200 0.043 0.000 2.072 1129 E HA -0.167 4.203 4.350 0.033 0.000 0.191 1129 E C 2.178 178.806 176.600 0.047 0.000 0.985 1129 E CA 0.747 57.170 56.400 0.038 0.000 0.801 1129 E CB 0.045 29.750 29.700 0.008 0.000 0.750 1129 E HN 0.303 nan 8.360 nan 0.000 0.452 1130 R N -0.623 119.903 120.500 0.043 0.000 2.341 1130 R HA -0.066 4.294 4.340 0.033 0.000 0.213 1130 R C 1.069 177.404 176.300 0.058 0.000 1.082 1130 R CA 0.668 56.794 56.100 0.043 0.000 1.017 1130 R CB 0.025 30.347 30.300 0.037 0.000 0.860 1130 R HN 0.331 nan 8.270 nan 0.000 0.473 1131 G N 0.914 109.760 108.800 0.078 0.000 2.157 1131 G HA2 -0.252 3.728 3.960 0.033 0.000 0.239 1131 G HA3 -0.252 3.728 3.960 0.033 0.000 0.239 1131 G C -0.215 174.743 174.900 0.096 0.000 0.982 1131 G CA -0.224 44.933 45.100 0.095 0.000 0.650 1131 G HN 0.365 nan 8.290 nan 0.000 0.527 1132 E N 0.467 120.720 120.200 0.090 0.000 2.383 1132 E HA 0.551 4.921 4.350 0.033 0.000 0.264 1132 E C 0.529 177.175 176.600 0.076 0.000 1.050 1132 E CA -0.008 56.441 56.400 0.081 0.000 0.896 1132 E CB 0.737 30.485 29.700 0.080 0.000 0.982 1132 E HN 0.240 nan 8.360 nan 0.000 0.424 1133 R N 1.143 121.650 120.500 0.011 0.000 2.817 1133 R HA 0.422 4.782 4.340 0.033 0.000 0.268 1133 R C -0.505 175.621 176.300 -0.289 0.000 1.027 1133 R CA -1.058 54.961 56.100 -0.135 0.000 0.928 1133 R CB 0.709 31.008 30.300 -0.002 0.000 1.228 1133 R HN 0.394 nan 8.270 nan 0.000 0.469 1134 L N 3.723 124.558 121.223 -0.646 0.000 2.456 1134 L HA 0.216 4.576 4.340 0.033 0.000 0.272 1134 L C -1.636 175.196 176.870 -0.063 0.000 1.189 1134 L CA -1.162 53.275 54.840 -0.672 0.000 0.846 1134 L CB 0.304 41.619 42.059 -1.240 0.000 1.111 1134 L HN 0.266 nan 8.230 nan 0.000 0.475 1135 P HA 0.057 nan 4.420 nan 0.000 0.274 1135 P C -0.886 176.449 177.300 0.059 0.000 1.256 1135 P CA -0.739 62.402 63.100 0.068 0.000 0.795 1135 P CB 0.530 32.219 31.700 -0.018 0.000 1.038 1136 R N 1.476 121.694 120.500 -0.469 0.000 2.458 1136 R HA 0.159 4.519 4.340 0.033 0.000 0.303 1136 R C -2.014 174.156 176.300 -0.215 0.000 1.013 1136 R CA -1.053 54.612 56.100 -0.725 0.000 1.026 1136 R CB -0.667 29.119 30.300 -0.857 0.000 0.948 1136 R HN 0.350 nan 8.270 nan 0.000 0.417 1137 P HA 0.052 nan 4.420 nan 0.000 0.272 1137 P C -1.109 176.125 177.300 -0.110 0.000 1.223 1137 P CA -0.287 62.740 63.100 -0.122 0.000 0.784 1137 P CB 0.507 32.077 31.700 -0.217 0.000 0.923 1138 D N 2.651 123.002 120.400 -0.081 0.000 2.525 1138 D HA -0.071 4.589 4.640 0.033 0.000 0.235 1138 D C 0.842 177.111 176.300 -0.051 0.000 1.137 1138 D CA 0.553 54.517 54.000 -0.060 0.000 0.868 1138 D CB 0.114 40.888 40.800 -0.044 0.000 1.180 1138 D HN 0.405 nan 8.370 nan 0.000 0.465 1139 K N -1.030 119.340 120.400 -0.049 0.000 3.104 1139 K HA -0.235 4.105 4.320 0.033 0.000 0.285 1139 K C 0.053 176.613 176.600 -0.066 0.000 1.136 1139 K CA 0.399 56.659 56.287 -0.044 0.000 0.842 1139 K CB -2.253 30.232 32.500 -0.024 0.000 1.217 1139 K HN 0.523 nan 8.250 nan 0.000 0.467 1140 C N 2.213 121.465 119.300 -0.080 0.000 2.373 1140 C HA 0.314 4.794 4.460 0.033 0.000 0.354 1140 C C -1.988 172.964 174.990 -0.062 0.000 1.249 1140 C CA -1.894 57.072 59.018 -0.087 0.000 1.784 1140 C CB -0.235 27.456 27.740 -0.081 0.000 2.408 1140 C HN 0.176 nan 8.230 nan 0.000 0.542 1141 P HA 0.071 nan 4.420 nan 0.000 0.265 1141 P C 0.607 177.940 177.300 0.055 0.000 1.187 1141 P CA 0.148 63.243 63.100 -0.009 0.000 0.766 1141 P CB 0.289 31.961 31.700 -0.047 0.000 0.820 1142 C N 2.514 121.861 119.300 0.078 0.000 2.413 1142 C HA -0.154 4.326 4.460 0.033 0.000 0.277 1142 C C 2.366 177.448 174.990 0.154 0.000 1.265 1142 C CA 1.251 60.342 59.018 0.122 0.000 1.752 1142 C CB -1.487 26.301 27.740 0.080 0.000 1.998 1142 C HN 0.700 nan 8.230 nan 0.000 0.489 1143 E N 0.975 121.252 120.200 0.129 0.000 2.150 1143 E HA -0.126 4.244 4.350 0.033 0.000 0.193 1143 E C 1.876 178.546 176.600 0.116 0.000 0.985 1143 E CA 1.422 57.907 56.400 0.141 0.000 0.814 1143 E CB -0.365 29.411 29.700 0.126 0.000 0.752 1143 E HN 0.480 nan 8.360 nan 0.000 0.466 1144 V N 0.676 120.642 119.914 0.087 0.000 2.323 1144 V HA -0.234 3.906 4.120 0.033 0.000 0.244 1144 V C 2.192 178.311 176.094 0.041 0.000 1.041 1144 V CA 1.697 64.018 62.300 0.035 0.000 1.025 1144 V CB -0.813 31.002 31.823 -0.013 0.000 0.656 1144 V HN 0.264 nan 8.190 nan 0.000 0.451 1145 Y N 0.906 121.184 120.300 -0.036 0.000 2.207 1145 Y HA -0.294 4.281 4.550 0.042 0.000 0.287 1145 Y C 2.691 178.571 175.900 -0.034 0.000 1.156 1145 Y CA 2.176 60.252 58.100 -0.040 0.000 1.182 1145 Y CB -0.535 37.934 38.460 0.015 0.000 0.979 1145 Y HN 0.453 nan 8.280 nan 0.000 0.521 1146 H N -0.241 118.768 119.070 -0.103 0.000 2.353 1146 H HA -0.160 4.423 4.556 0.045 0.000 0.300 1146 H C 2.333 177.510 175.328 -0.250 0.000 1.090 1146 H CA 1.870 57.813 56.048 -0.176 0.000 1.327 1146 H CB -0.570 29.160 29.762 -0.053 0.000 1.383 1146 H HN 0.351 nan 8.280 nan 0.000 0.508 1147 L N 0.035 121.107 121.223 -0.253 0.000 1.978 1147 L HA -0.274 4.086 4.340 0.033 0.000 0.218 1147 L C 2.376 178.960 176.870 -0.477 0.000 1.075 1147 L CA 2.440 57.088 54.840 -0.319 0.000 0.767 1147 L CB -0.832 41.134 42.059 -0.155 0.000 0.890 1147 L HN 0.469 nan 8.230 nan 0.000 0.434 1148 M N -0.661 118.592 119.600 -0.578 0.000 2.073 1148 M HA -0.304 4.196 4.480 0.033 0.000 0.258 1148 M C 2.119 177.576 176.300 -1.406 0.000 1.070 1148 M CA 1.902 56.545 55.300 -1.095 0.000 1.103 1148 M CB -0.625 31.280 32.600 -1.159 0.000 1.321 1148 M HN 0.173 nan 8.290 nan 0.000 0.405 1149 K N 0.077 119.913 120.400 -0.940 0.000 2.147 1149 K HA -0.118 4.222 4.320 0.033 0.000 0.205 1149 K C 1.652 178.033 176.600 -0.365 0.000 1.049 1149 K CA 1.199 57.181 56.287 -0.509 0.000 0.936 1149 K CB -0.389 31.933 32.500 -0.297 0.000 0.722 1149 K HN 0.329 nan 8.250 nan 0.000 0.446 1150 N N 0.764 119.183 118.700 -0.468 0.000 2.188 1150 N HA -0.111 4.649 4.740 0.033 0.000 0.184 1150 N C 1.660 176.963 175.510 -0.344 0.000 1.018 1150 N CA 0.919 53.726 53.050 -0.404 0.000 0.858 1150 N CB -0.522 37.657 38.487 -0.513 0.000 0.989 1150 N HN 0.161 nan 8.380 nan 0.000 0.426 1151 C N -0.534 118.497 119.300 -0.449 0.000 2.437 1151 C HA -0.017 4.463 4.460 0.033 0.000 0.283 1151 C C 1.254 176.086 174.990 -0.263 0.000 1.424 1151 C CA -0.197 58.603 59.018 -0.363 0.000 1.782 1151 C CB -1.115 26.367 27.740 -0.431 0.000 1.833 1151 C HN 0.542 nan 8.230 nan 0.000 0.532 1152 W N 1.121 122.179 121.300 -0.403 0.000 3.223 1152 W HA 0.314 4.989 4.660 0.025 0.000 0.389 1152 W C 0.480 176.938 176.519 -0.101 0.000 1.118 1152 W CA -0.769 56.157 57.345 -0.698 0.000 1.902 1152 W CB -0.919 28.008 29.460 -0.888 0.000 1.094 1152 W HN 0.316 nan 8.180 nan 0.000 0.666 1153 E N 0.172 120.497 120.200 0.208 0.000 2.442 1153 E HA -0.014 4.356 4.350 0.033 0.000 0.262 1153 E C 1.252 178.091 176.600 0.399 0.000 1.004 1153 E CA 0.559 57.124 56.400 0.274 0.000 0.928 1153 E CB 1.356 31.202 29.700 0.243 0.000 0.937 1153 E HN -0.067 nan 8.360 nan 0.000 0.446 1154 T N 2.074 116.819 114.554 0.318 0.000 2.746 1154 T HA -0.121 4.249 4.350 0.033 0.000 0.267 1154 T C 0.540 175.317 174.700 0.129 0.000 1.039 1154 T CA 1.028 63.272 62.100 0.240 0.000 1.142 1154 T CB 0.152 69.108 68.868 0.147 0.000 0.866 1154 T HN 0.219 nan 8.240 nan 0.000 0.444 1155 E N 1.168 121.442 120.200 0.124 0.000 1.996 1155 E HA 0.435 4.805 4.350 0.033 0.000 0.280 1155 E C 1.074 177.704 176.600 0.051 0.000 1.092 1155 E CA -0.246 56.189 56.400 0.057 0.000 0.862 1155 E CB 1.085 30.823 29.700 0.064 0.000 1.066 1155 E HN 0.283 nan 8.360 nan 0.000 0.396 1156 A N 3.622 126.405 122.820 -0.061 0.000 1.954 1156 A HA -0.327 4.013 4.320 0.033 0.000 0.222 1156 A C 2.189 179.739 177.584 -0.057 0.000 1.199 1156 A CA 2.687 54.654 52.037 -0.117 0.000 0.657 1156 A CB -0.558 18.198 19.000 -0.406 0.000 0.823 1156 A HN 0.622 nan 8.150 nan 0.000 0.463 1157 S N -2.077 113.597 115.700 -0.043 0.000 2.419 1157 S HA -0.110 4.380 4.470 0.033 0.000 0.233 1157 S C 1.593 176.266 174.600 0.122 0.000 1.016 1157 S CA 1.392 59.608 58.200 0.026 0.000 0.974 1157 S CB -0.505 62.713 63.200 0.030 0.000 0.786 1157 S HN 0.577 nan 8.310 nan 0.000 0.492 1158 F N 2.539 122.476 119.950 -0.021 0.000 2.776 1158 F HA 0.440 5.000 4.527 0.056 0.000 0.300 1158 F C 0.928 176.718 175.800 -0.017 0.000 1.116 1158 F CA -1.206 56.787 58.000 -0.011 0.000 1.375 1158 F CB -0.129 38.870 39.000 -0.002 0.000 1.109 1158 F HN -0.005 nan 8.300 nan 0.000 0.585 1159 R N 1.546 121.984 120.500 -0.104 0.000 2.734 1159 R HA 0.142 4.502 4.340 0.033 0.000 0.266 1159 R C -2.207 173.941 176.300 -0.254 0.000 1.044 1159 R CA -1.375 54.611 56.100 -0.191 0.000 1.128 1159 R CB -0.559 29.711 30.300 -0.050 0.000 1.010 1159 R HN 0.028 nan 8.270 nan 0.000 0.461 1160 P HA 0.040 nan 4.420 nan 0.000 0.274 1160 P C -0.509 176.656 177.300 -0.227 0.000 1.231 1160 P CA -0.361 62.583 63.100 -0.261 0.000 0.790 1160 P CB 0.728 32.263 31.700 -0.276 0.000 0.951 1161 T N -1.661 112.795 114.554 -0.163 0.000 2.899 1161 T HA 0.282 4.652 4.350 0.033 0.000 0.284 1161 T C 0.930 175.519 174.700 -0.184 0.000 1.004 1161 T CA -0.279 61.744 62.100 -0.128 0.000 1.043 1161 T CB 0.090 68.953 68.868 -0.009 0.000 1.013 1161 T HN 0.050 nan 8.240 nan 0.000 0.518 1162 F N 0.476 120.381 119.950 -0.075 0.000 2.126 1162 F HA 0.018 4.681 4.527 0.226 0.000 0.299 1162 F C 2.624 178.341 175.800 -0.138 0.000 1.096 1162 F CA 1.639 59.529 58.000 -0.183 0.000 1.255 1162 F CB -0.718 38.132 39.000 -0.251 0.000 0.997 1162 F HN 0.659 nan 8.300 nan 0.000 0.479 1163 E N 0.276 120.530 120.200 0.090 0.000 2.153 1163 E HA -0.183 4.187 4.350 0.033 0.000 0.194 1163 E C 1.881 178.485 176.600 0.007 0.000 0.988 1163 E CA 1.281 57.707 56.400 0.042 0.000 0.811 1163 E CB -0.234 29.491 29.700 0.041 0.000 0.746 1163 E HN 0.211 nan 8.360 nan 0.000 0.466 1164 N N -0.300 118.388 118.700 -0.020 0.000 2.188 1164 N HA -0.093 4.667 4.740 0.033 0.000 0.184 1164 N C 1.649 177.125 175.510 -0.057 0.000 1.018 1164 N CA 0.769 53.792 53.050 -0.044 0.000 0.858 1164 N CB -0.168 38.275 38.487 -0.074 0.000 0.989 1164 N HN 0.222 nan 8.380 nan 0.000 0.426 1165 L N 0.311 121.484 121.223 -0.083 0.000 2.156 1165 L HA -0.015 4.345 4.340 0.033 0.000 0.208 1165 L C 1.886 178.725 176.870 -0.052 0.000 1.095 1165 L CA 0.415 55.197 54.840 -0.097 0.000 0.770 1165 L CB -0.267 41.681 42.059 -0.186 0.000 0.914 1165 L HN 0.086 nan 8.230 nan 0.000 0.439 1166 I N 0.319 120.870 120.570 -0.031 0.000 2.091 1166 I HA -0.241 3.949 4.170 0.033 0.000 0.239 1166 I C -0.308 175.810 176.117 0.002 0.000 1.061 1166 I CA 1.729 63.022 61.300 -0.012 0.000 1.317 1166 I CB -1.565 36.437 38.000 0.004 0.000 1.031 1166 I HN 0.221 nan 8.210 nan 0.000 0.401 1167 P HA -0.124 nan 4.420 nan 0.000 0.217 1167 P C 1.936 179.246 177.300 0.017 0.000 1.150 1167 P CA 1.664 64.772 63.100 0.015 0.000 0.832 1167 P CB -0.117 31.590 31.700 0.012 0.000 0.787 1168 I N -0.944 119.629 120.570 0.004 0.000 2.361 1168 I HA -0.199 3.991 4.170 0.033 0.000 0.251 1168 I C 2.434 178.569 176.117 0.031 0.000 1.133 1168 I CA 1.223 62.527 61.300 0.008 0.000 1.413 1168 I CB -0.457 37.531 38.000 -0.021 0.000 1.073 1168 I HN -0.122 nan 8.210 nan 0.000 0.424 1169 L N 0.271 121.513 121.223 0.033 0.000 2.270 1169 L HA -0.124 4.236 4.340 0.033 0.000 0.210 1169 L C 2.575 179.495 176.870 0.085 0.000 1.104 1169 L CA 0.764 55.641 54.840 0.061 0.000 0.804 1169 L CB -0.412 41.679 42.059 0.054 0.000 0.937 1169 L HN 0.180 nan 8.230 nan 0.000 0.450 1170 K N -0.209 120.230 120.400 0.064 0.000 2.026 1170 K HA -0.228 4.113 4.320 0.033 0.000 0.208 1170 K C 2.137 178.806 176.600 0.116 0.000 1.048 1170 K CA 2.007 58.345 56.287 0.086 0.000 0.929 1170 K CB -0.143 32.391 32.500 0.056 0.000 0.713 1170 K HN 0.116 nan 8.250 nan 0.000 0.439 1171 T N 0.022 114.624 114.554 0.079 0.000 2.867 1171 T HA -0.043 4.327 4.350 0.033 0.000 0.268 1171 T C 1.788 176.533 174.700 0.075 0.000 1.057 1171 T CA 1.128 63.267 62.100 0.064 0.000 1.136 1171 T CB 0.006 68.898 68.868 0.041 0.000 0.874 1171 T HN 0.077 nan 8.240 nan 0.000 0.466 1172 V N 1.452 121.432 119.914 0.109 0.000 2.323 1172 V HA -0.101 4.039 4.120 0.033 0.000 0.244 1172 V C 2.441 178.667 176.094 0.220 0.000 1.041 1172 V CA 1.998 64.394 62.300 0.160 0.000 1.025 1172 V CB -0.820 31.100 31.823 0.161 0.000 0.656 1172 V HN 0.668 nan 8.190 nan 0.000 0.451 1173 H N 0.177 119.314 119.070 0.112 0.000 2.422 1173 H HA -0.185 4.391 4.556 0.033 0.000 0.298 1173 H C 2.277 177.652 175.328 0.079 0.000 1.098 1173 H CA 1.743 57.851 56.048 0.101 0.000 1.315 1173 H CB 0.178 29.966 29.762 0.043 0.000 1.382 1173 H HN 0.386 nan 8.280 nan 0.000 0.523 1174 E N 1.101 121.272 120.200 -0.049 0.000 2.077 1174 E HA -0.133 4.237 4.350 0.033 0.000 0.193 1174 E C 2.252 178.736 176.600 -0.194 0.000 0.989 1174 E CA 0.828 57.154 56.400 -0.124 0.000 0.800 1174 E CB -0.017 29.676 29.700 -0.011 0.000 0.746 1174 E HN 0.504 nan 8.360 nan 0.000 0.452 1175 K N -0.573 119.715 120.400 -0.187 0.000 2.147 1175 K HA -0.150 4.190 4.320 0.033 0.000 0.205 1175 K C 1.552 177.813 176.600 -0.565 0.000 1.049 1175 K CA 1.170 57.234 56.287 -0.372 0.000 0.936 1175 K CB -0.097 32.134 32.500 -0.447 0.000 0.722 1175 K HN 0.180 nan 8.250 nan 0.000 0.446 1176 Y N 0.421 120.590 120.300 -0.218 0.000 2.467 1176 Y HA 0.128 4.697 4.550 0.033 0.000 0.250 1176 Y C 0.215 175.935 175.900 -0.300 0.000 1.155 1176 Y CA -0.720 57.248 58.100 -0.221 0.000 1.249 1176 Y CB 0.180 38.555 38.460 -0.141 0.000 1.146 1176 Y HN -0.053 nan 8.280 nan 0.000 0.524 1177 R N 1.457 121.763 120.500 -0.323 0.000 2.694 1177 R HA 0.151 4.511 4.340 0.033 0.000 0.268 1177 R C 0.214 176.330 176.300 -0.308 0.000 1.061 1177 R CA 0.093 56.012 56.100 -0.301 0.000 1.133 1177 R CB 0.041 30.124 30.300 -0.362 0.000 1.020 1177 R HN 0.470 nan 8.270 nan 0.000 0.475 1178 H N 0.000 119.046 119.070 -0.040 0.000 2.539 1178 H HA 0.000 4.576 4.556 0.034 0.000 0.296 1178 H CA 0.000 56.038 56.048 -0.017 0.000 1.023 1178 H CB 0.000 29.751 29.762 -0.019 0.000 1.292 1178 H HN 0.000 nan 8.280 nan 0.000 0.496