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 3lxp_1_A DATA FIRST_RESID 888 DATA SEQUENCE DPTVFHKRYL KKIRDLGEGH FGKVSLYCYD PTNXXTGEMV AVKALKADAG DATA SEQUENCE PQHRSGWKQE IDILRTLYHE HIIKYKGCCE DAGAASLQLV MEYVPLGSLR DATA SEQUENCE DYLPRHSIGL AQLLLFAQQI CEGMAYLHAQ HYIHRDLAAR NVLLDNDRLV DATA SEQUENCE KIGDFGLAKA VPEGHEXYRV XXXGDSPVFW YAPECLKEYK FYYASDVWSF DATA SEQUENCE GVTLYELLTH CDSSQSPPTK FLELIGIAQG QMTVLRLTEL LERGERLPRP DATA SEQUENCE DKCPAEVYHL MKNCWETEAS FRPTFENLIP ILKTVHEKYQ G 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 888 D HA 0.000 nan 4.640 nan 0.000 0.175 888 D C 0.000 176.309 176.300 0.015 0.000 2.045 888 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 888 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 889 P HA 0.396 nan 4.420 nan 0.000 0.272 889 P C -0.839 176.481 177.300 0.034 0.000 1.223 889 P CA -0.295 62.833 63.100 0.048 0.000 0.784 889 P CB 0.893 32.612 31.700 0.033 0.000 0.923 890 T N 0.788 115.371 114.554 0.049 0.000 2.809 890 T HA 0.373 4.716 4.350 -0.012 0.000 0.284 890 T C -0.428 174.256 174.700 -0.026 0.000 0.992 890 T CA -0.468 61.619 62.100 -0.022 0.000 0.957 890 T CB 1.267 70.117 68.868 -0.030 0.000 0.942 890 T HN 0.185 nan 8.240 nan 0.000 0.439 891 V N 4.476 124.333 119.914 -0.095 0.000 2.409 891 V HA 0.515 4.627 4.120 -0.012 0.000 0.291 891 V C -0.728 175.237 176.094 -0.215 0.000 1.020 891 V CA -0.897 61.339 62.300 -0.107 0.000 0.848 891 V CB 0.818 32.558 31.823 -0.139 0.000 0.990 891 V HN 0.765 nan 8.190 nan 0.000 0.430 892 F N 3.321 123.146 119.950 -0.208 0.000 2.394 892 F HA 0.479 4.999 4.527 -0.012 0.000 0.340 892 F C 0.904 176.634 175.800 -0.116 0.000 1.105 892 F CA -0.316 57.554 58.000 -0.217 0.000 1.124 892 F CB 0.832 39.529 39.000 -0.504 0.000 1.145 892 F HN 0.449 nan 8.300 nan 0.000 0.505 893 H N 3.270 122.587 119.070 0.411 0.000 2.519 893 H HA 0.167 4.716 4.556 -0.012 0.000 0.316 893 H C 0.786 176.262 175.328 0.248 0.000 1.065 893 H CA -0.451 55.766 56.048 0.281 0.000 1.264 893 H CB 1.730 31.660 29.762 0.280 0.000 1.413 893 H HN 0.700 nan 8.280 nan 0.000 0.465 894 K N 2.060 122.551 120.400 0.153 0.000 2.113 894 K HA -0.217 4.096 4.320 -0.012 0.000 0.208 894 K C 2.045 178.668 176.600 0.038 0.000 1.047 894 K CA 1.029 57.364 56.287 0.080 0.000 0.928 894 K CB 0.156 32.668 32.500 0.021 0.000 0.716 894 K HN 0.263 nan 8.250 nan 0.000 0.446 895 R N 0.044 120.483 120.500 -0.101 0.000 2.185 895 R HA -0.190 4.143 4.340 -0.012 0.000 0.247 895 R C 0.791 176.841 176.300 -0.417 0.000 1.159 895 R CA 1.715 57.598 56.100 -0.361 0.000 0.988 895 R CB -0.218 29.680 30.300 -0.671 0.000 0.871 895 R HN 0.290 nan 8.270 nan 0.000 0.458 896 Y N -1.448 118.937 120.300 0.141 0.000 2.500 896 Y HA 0.352 4.895 4.550 -0.012 0.000 0.246 896 Y C -0.144 175.844 175.900 0.147 0.000 1.146 896 Y CA -0.766 57.350 58.100 0.027 0.000 1.230 896 Y CB 0.357 38.664 38.460 -0.255 0.000 1.214 896 Y HN -0.137 nan 8.280 nan 0.000 0.526 897 L N 1.251 122.696 121.223 0.369 0.000 2.276 897 L HA 0.346 4.678 4.340 -0.012 0.000 0.286 897 L C -0.174 176.918 176.870 0.369 0.000 1.061 897 L CA -0.395 54.681 54.840 0.393 0.000 0.807 897 L CB 0.810 42.970 42.059 0.168 0.000 1.177 897 L HN -0.277 nan 8.230 nan 0.000 0.429 898 K N 3.208 123.836 120.400 0.381 0.000 2.425 898 K HA 0.289 4.601 4.320 -0.012 0.000 0.259 898 K C -0.417 176.244 176.600 0.101 0.000 0.978 898 K CA -0.931 55.490 56.287 0.223 0.000 0.883 898 K CB 1.730 34.307 32.500 0.127 0.000 1.110 898 K HN 0.464 nan 8.250 nan 0.000 0.436 899 K N 2.700 123.036 120.400 -0.107 0.000 2.412 899 K HA 0.148 4.461 4.320 -0.012 0.000 0.281 899 K C 0.477 176.875 176.600 -0.338 0.000 1.027 899 K CA -0.205 55.706 56.287 -0.627 0.000 0.989 899 K CB 0.329 32.489 32.500 -0.568 0.000 0.935 899 K HN 0.373 nan 8.250 nan 0.000 0.475 900 I N 3.376 123.723 120.570 -0.372 0.000 2.900 900 I HA 0.088 4.251 4.170 -0.012 0.000 0.251 900 I C 0.739 176.742 176.117 -0.190 0.000 1.102 900 I CA 0.826 61.998 61.300 -0.212 0.000 1.457 900 I CB -0.712 37.180 38.000 -0.180 0.000 1.285 900 I HN 0.769 nan 8.210 nan 0.000 0.459 901 R N 0.124 120.492 120.500 -0.220 0.000 2.712 901 R HA 0.362 4.695 4.340 -0.012 0.000 0.272 901 R C -1.799 174.420 176.300 -0.136 0.000 1.032 901 R CA -0.748 55.265 56.100 -0.144 0.000 0.874 901 R CB 1.177 31.426 30.300 -0.085 0.000 1.256 901 R HN -0.204 nan 8.270 nan 0.000 0.468 902 D N 1.043 121.395 120.400 -0.080 0.000 2.304 902 D HA 0.268 4.901 4.640 -0.012 0.000 0.247 902 D C 0.612 176.904 176.300 -0.014 0.000 1.089 902 D CA -0.260 53.713 54.000 -0.045 0.000 0.910 902 D CB 1.726 42.507 40.800 -0.032 0.000 1.199 902 D HN 0.493 nan 8.370 nan 0.000 0.426 903 L N 0.184 121.413 121.223 0.010 0.000 2.600 903 L HA 0.361 4.693 4.340 -0.012 0.000 0.213 903 L C 1.142 178.035 176.870 0.040 0.000 1.045 903 L CA 0.156 55.022 54.840 0.043 0.000 0.863 903 L CB 0.469 42.573 42.059 0.075 0.000 1.189 903 L HN 0.494 nan 8.230 nan 0.000 0.484 904 G N -0.179 108.637 108.800 0.027 0.000 2.489 904 G HA2 0.323 4.276 3.960 -0.012 0.000 0.291 904 G HA3 0.323 4.276 3.960 -0.012 0.000 0.291 904 G C -2.071 172.828 174.900 -0.003 0.000 1.487 904 G CA -0.409 44.699 45.100 0.013 0.000 0.795 904 G HN -0.122 nan 8.290 nan 0.000 0.513 905 E N -0.089 120.094 120.200 -0.028 0.000 2.191 905 E HA 0.624 4.967 4.350 -0.012 0.000 0.263 905 E C 0.427 176.974 176.600 -0.088 0.000 0.881 905 E CA -0.625 55.744 56.400 -0.052 0.000 0.757 905 E CB 1.393 31.055 29.700 -0.063 0.000 1.147 905 E HN 0.759 nan 8.360 nan 0.000 0.414 906 G N 2.041 110.796 108.800 -0.076 0.000 2.671 906 G HA2 0.091 4.044 3.960 -0.012 0.000 0.275 906 G HA3 0.091 4.044 3.960 -0.012 0.000 0.275 906 G C 0.543 175.320 174.900 -0.204 0.000 1.368 906 G CA -0.289 44.736 45.100 -0.125 0.000 1.044 906 G HN 0.694 nan 8.290 nan 0.000 0.543 907 H N -0.954 118.013 119.070 -0.171 0.000 2.290 907 H HA -0.067 4.482 4.556 -0.012 0.000 0.298 907 H C 1.799 176.850 175.328 -0.462 0.000 1.087 907 H CA 1.902 57.704 56.048 -0.410 0.000 1.291 907 H CB 0.079 29.448 29.762 -0.653 0.000 1.369 907 H HN 0.362 nan 8.280 nan 0.000 0.492 908 F N -0.788 119.281 119.950 0.197 0.000 2.752 908 F HA 0.349 4.869 4.527 -0.012 0.000 0.310 908 F C 1.411 177.122 175.800 -0.149 0.000 1.097 908 F CA 0.257 58.325 58.000 0.113 0.000 1.238 908 F CB 0.793 39.950 39.000 0.262 0.000 1.061 908 F HN -0.001 nan 8.300 nan 0.000 0.591 909 G N 0.071 108.865 108.800 -0.011 0.000 2.563 909 G HA2 0.580 4.533 3.960 -0.012 0.000 0.302 909 G HA3 0.580 4.533 3.960 -0.012 0.000 0.302 909 G C -1.316 173.522 174.900 -0.103 0.000 1.301 909 G CA -0.545 44.393 45.100 -0.270 0.000 0.965 909 G HN 0.122 nan 8.290 nan 0.000 0.480 910 K N 0.027 120.355 120.400 -0.119 0.000 2.159 910 K HA 0.770 5.082 4.320 -0.012 0.000 0.266 910 K C -0.466 176.136 176.600 0.005 0.000 0.975 910 K CA -0.637 55.622 56.287 -0.046 0.000 0.865 910 K CB 1.727 34.197 32.500 -0.050 0.000 1.087 910 K HN 0.821 nan 8.250 nan 0.000 0.446 911 V N 1.995 121.932 119.914 0.037 0.000 2.435 911 V HA 0.645 4.758 4.120 -0.012 0.000 0.290 911 V C 0.019 176.154 176.094 0.068 0.000 1.030 911 V CA -0.708 61.637 62.300 0.075 0.000 0.881 911 V CB 1.362 33.239 31.823 0.088 0.000 0.983 911 V HN 0.946 nan 8.190 nan 0.000 0.445 912 S N 3.684 119.449 115.700 0.108 0.000 2.632 912 S HA 0.725 5.188 4.470 -0.012 0.000 0.289 912 S C -0.940 173.695 174.600 0.058 0.000 1.115 912 S CA -0.586 57.646 58.200 0.054 0.000 0.889 912 S CB 2.050 65.269 63.200 0.032 0.000 1.116 912 S HN 0.606 nan 8.310 nan 0.000 0.486 913 L N 2.384 123.532 121.223 -0.124 0.000 2.292 913 L HA 0.588 4.921 4.340 -0.012 0.000 0.284 913 L C -1.769 174.936 176.870 -0.276 0.000 1.065 913 L CA 0.085 54.799 54.840 -0.209 0.000 0.806 913 L CB -0.029 41.804 42.059 -0.376 0.000 1.175 913 L HN 0.655 nan 8.230 nan 0.000 0.431 914 Y N 3.304 123.516 120.300 -0.146 0.000 2.536 914 Y HA 0.461 5.004 4.550 -0.012 0.000 0.347 914 Y C -0.263 175.620 175.900 -0.029 0.000 1.000 914 Y CA -0.488 57.576 58.100 -0.060 0.000 1.051 914 Y CB 1.893 40.344 38.460 -0.015 0.000 1.259 914 Y HN 0.638 nan 8.280 nan 0.000 0.468 915 C N 3.521 122.928 119.300 0.178 0.000 2.307 915 C HA 0.432 4.885 4.460 -0.012 0.000 0.340 915 C C -0.842 174.324 174.990 0.293 0.000 1.275 915 C CA -0.620 58.503 59.018 0.175 0.000 1.811 915 C CB -1.220 26.580 27.740 0.100 0.000 2.372 915 C HN 0.729 nan 8.230 nan 0.000 0.531 916 Y N 4.925 125.321 120.300 0.160 0.000 2.385 916 Y HA 0.456 4.999 4.550 -0.012 0.000 0.341 916 Y C -0.054 175.934 175.900 0.148 0.000 0.965 916 Y CA -0.227 57.996 58.100 0.206 0.000 1.180 916 Y CB 0.589 39.224 38.460 0.293 0.000 1.139 916 Y HN 0.773 nan 8.280 nan 0.000 0.502 917 D N 8.225 128.506 120.400 -0.199 0.000 2.552 917 D HA 0.337 4.970 4.640 -0.012 0.000 0.285 917 D C -2.293 173.789 176.300 -0.364 0.000 1.206 917 D CA -1.972 51.912 54.000 -0.193 0.000 0.826 917 D CB 1.005 41.786 40.800 -0.033 0.000 1.179 917 D HN 0.283 nan 8.370 nan 0.000 0.508 918 P HA 0.018 nan 4.420 nan 0.000 0.239 918 P C 0.841 177.714 177.300 -0.713 0.000 1.184 918 P CA 0.557 62.945 63.100 -1.187 0.000 0.760 918 P CB 0.663 31.684 31.700 -1.131 0.000 0.884 919 T N -1.927 112.406 114.554 -0.369 0.000 3.535 919 T HA 0.122 4.464 4.350 -0.012 0.000 0.223 919 T C 1.223 175.848 174.700 -0.125 0.000 0.933 919 T CA 0.818 62.787 62.100 -0.218 0.000 1.445 919 T CB -0.861 67.910 68.868 -0.161 0.000 1.286 919 T HN 0.105 nan 8.240 nan 0.000 0.436 924 G N -0.554 108.263 108.800 0.029 0.000 2.846 924 G HA2 0.623 4.576 3.960 -0.012 0.000 0.299 924 G HA3 0.623 4.576 3.960 -0.012 0.000 0.299 924 G C -1.243 173.715 174.900 0.097 0.000 1.242 924 G CA -0.032 45.094 45.100 0.044 0.000 0.800 924 G HN 0.873 nan 8.290 nan 0.000 0.538 925 E N 0.371 120.666 120.200 0.158 0.000 2.338 925 E HA 0.308 4.651 4.350 -0.012 0.000 0.272 925 E C 0.022 176.733 176.600 0.184 0.000 1.029 925 E CA -0.499 56.008 56.400 0.179 0.000 0.872 925 E CB 0.484 30.319 29.700 0.225 0.000 1.015 925 E HN 0.153 nan 8.360 nan 0.000 0.417 926 M N 4.327 124.014 119.600 0.145 0.000 2.188 926 M HA 0.180 4.653 4.480 -0.012 0.000 0.354 926 M C -0.285 176.077 176.300 0.103 0.000 1.342 926 M CA -0.353 55.004 55.300 0.094 0.000 1.117 926 M CB 0.317 32.971 32.600 0.089 0.000 1.670 926 M HN 0.389 nan 8.290 nan 0.000 0.466 927 V N 0.498 120.434 119.914 0.037 0.000 3.078 927 V HA 0.997 5.109 4.120 -0.012 0.000 0.311 927 V C -0.516 175.564 176.094 -0.025 0.000 1.138 927 V CA -1.299 60.998 62.300 -0.005 0.000 1.007 927 V CB 1.632 33.365 31.823 -0.148 0.000 1.045 927 V HN 0.895 nan 8.190 nan 0.000 0.432 928 A N 2.302 125.122 122.820 -0.001 0.000 2.290 928 A HA 0.837 5.150 4.320 -0.012 0.000 0.310 928 A C -0.464 177.105 177.584 -0.026 0.000 1.202 928 A CA -0.576 51.483 52.037 0.037 0.000 0.837 928 A CB 1.034 20.098 19.000 0.107 0.000 1.139 928 A HN 1.399 nan 8.150 nan 0.000 0.509 929 V N 2.974 122.911 119.914 0.038 0.000 2.487 929 V HA 0.444 4.557 4.120 -0.012 0.000 0.298 929 V C 0.002 176.138 176.094 0.070 0.000 1.028 929 V CA -0.659 61.610 62.300 -0.053 0.000 0.860 929 V CB 1.626 33.266 31.823 -0.305 0.000 0.991 929 V HN 0.933 nan 8.190 nan 0.000 0.427 930 K N 3.135 123.605 120.400 0.117 0.000 2.244 930 K HA 0.855 5.168 4.320 -0.012 0.000 0.260 930 K C -0.716 176.005 176.600 0.202 0.000 0.951 930 K CA -0.390 56.013 56.287 0.193 0.000 0.826 930 K CB 1.828 34.531 32.500 0.339 0.000 1.108 930 K HN 0.876 nan 8.250 nan 0.000 0.433 931 A N 3.735 126.517 122.820 -0.063 0.000 2.435 931 A HA 0.430 4.743 4.320 -0.012 0.000 0.304 931 A C -1.315 175.880 177.584 -0.649 0.000 1.064 931 A CA -0.850 51.052 52.037 -0.225 0.000 0.727 931 A CB 1.117 20.063 19.000 -0.090 0.000 1.284 931 A HN 0.737 nan 8.150 nan 0.000 0.415 932 L N 1.367 122.021 121.223 -0.949 0.000 2.578 932 L HA 0.115 4.448 4.340 -0.012 0.000 0.279 932 L C 0.539 177.151 176.870 -0.430 0.000 1.227 932 L CA 0.815 55.080 54.840 -0.959 0.000 0.900 932 L CB -0.234 41.379 42.059 -0.744 0.000 1.144 932 L HN 0.688 nan 8.230 nan 0.000 0.496 933 K N 4.005 124.217 120.400 -0.313 0.000 2.380 933 K HA 0.385 4.698 4.320 -0.012 0.000 0.267 933 K C 0.174 176.683 176.600 -0.152 0.000 0.990 933 K CA 0.096 56.274 56.287 -0.182 0.000 0.946 933 K CB 0.345 32.768 32.500 -0.127 0.000 0.937 933 K HN 0.857 nan 8.250 nan 0.000 0.491 934 A N 2.386 125.136 122.820 -0.116 0.000 2.483 934 A HA 0.021 4.333 4.320 -0.012 0.000 0.238 934 A C -0.123 177.399 177.584 -0.104 0.000 1.070 934 A CA 0.025 52.007 52.037 -0.093 0.000 0.770 934 A CB -0.008 18.951 19.000 -0.068 0.000 1.008 934 A HN 0.935 nan 8.150 nan 0.000 0.497 935 D N -1.414 118.933 120.400 -0.089 0.000 2.772 935 D HA -0.166 4.467 4.640 -0.012 0.000 0.233 935 D C 0.264 176.473 176.300 -0.151 0.000 1.143 935 D CA 1.442 55.386 54.000 -0.094 0.000 0.700 935 D CB -1.842 38.907 40.800 -0.084 0.000 1.076 935 D HN 1.088 nan 8.370 nan 0.000 0.430 936 A N 0.354 123.088 122.820 -0.144 0.000 2.409 936 A HA 0.596 4.908 4.320 -0.012 0.000 0.262 936 A C 1.245 178.799 177.584 -0.049 0.000 1.113 936 A CA 0.504 52.438 52.037 -0.172 0.000 0.790 936 A CB 0.821 19.774 19.000 -0.078 0.000 1.046 936 A HN 0.259 nan 8.150 nan 0.000 0.496 937 G N 1.758 110.588 108.800 0.050 0.000 2.525 937 G HA2 0.470 4.422 3.960 -0.012 0.000 0.287 937 G HA3 0.470 4.422 3.960 -0.012 0.000 0.287 937 G C -1.588 173.413 174.900 0.169 0.000 1.350 937 G CA -0.966 44.234 45.100 0.167 0.000 1.039 937 G HN 0.431 nan 8.290 nan 0.000 0.513 938 P HA 0.001 nan 4.420 nan 0.000 0.215 938 P C 2.226 179.525 177.300 -0.001 0.000 1.153 938 P CA 2.470 65.594 63.100 0.040 0.000 0.853 938 P CB 0.006 31.718 31.700 0.020 0.000 0.788 939 Q N -0.400 119.384 119.800 -0.028 0.000 2.224 939 Q HA -0.217 4.116 4.340 -0.012 0.000 0.203 939 Q C 2.075 177.886 176.000 -0.315 0.000 0.970 939 Q CA 1.482 57.185 55.803 -0.167 0.000 0.865 939 Q CB -1.818 26.793 28.738 -0.212 0.000 0.922 939 Q HN 0.508 nan 8.270 nan 0.000 0.445 940 H N -0.386 118.619 119.070 -0.108 0.000 2.372 940 H HA 0.086 4.634 4.556 -0.012 0.000 0.301 940 H C 2.314 177.469 175.328 -0.288 0.000 1.065 940 H CA 1.172 57.087 56.048 -0.222 0.000 1.364 940 H CB 0.227 30.015 29.762 0.043 0.000 1.406 940 H HN 0.492 nan 8.280 nan 0.000 0.521 941 R N 0.758 121.265 120.500 0.012 0.000 2.105 941 R HA -0.117 4.216 4.340 -0.012 0.000 0.239 941 R C 2.731 179.019 176.300 -0.020 0.000 1.135 941 R CA 1.555 57.681 56.100 0.044 0.000 0.967 941 R CB -0.139 30.194 30.300 0.054 0.000 0.861 941 R HN 0.243 nan 8.270 nan 0.000 0.442 942 S N -0.216 115.418 115.700 -0.109 0.000 2.387 942 S HA -0.053 4.410 4.470 -0.012 0.000 0.226 942 S C 2.148 176.620 174.600 -0.214 0.000 1.026 942 S CA 1.094 59.218 58.200 -0.127 0.000 0.972 942 S CB -0.229 62.908 63.200 -0.105 0.000 0.814 942 S HN 0.412 nan 8.310 nan 0.000 0.477 943 G N 0.840 109.373 108.800 -0.444 0.000 2.418 943 G HA2 -0.203 3.750 3.960 -0.012 0.000 0.217 943 G HA3 -0.203 3.750 3.960 -0.012 0.000 0.217 943 G C 1.354 176.036 174.900 -0.363 0.000 1.158 943 G CA 0.745 45.452 45.100 -0.656 0.000 0.771 943 G HN 0.671 nan 8.290 nan 0.000 0.545 944 W N 2.116 123.099 121.300 -0.528 0.000 2.355 944 W HA -0.169 4.483 4.660 -0.013 0.000 0.309 944 W C 2.801 179.269 176.519 -0.085 0.000 1.206 944 W CA 2.595 59.846 57.345 -0.155 0.000 1.284 944 W CB -0.025 29.383 29.460 -0.086 0.000 1.145 944 W HN 0.317 nan 8.180 nan 0.000 0.502 945 K N 1.046 121.342 120.400 -0.173 0.000 2.074 945 K HA -0.270 4.043 4.320 -0.012 0.000 0.209 945 K C 1.785 178.240 176.600 -0.243 0.000 1.048 945 K CA 2.232 58.371 56.287 -0.246 0.000 0.926 945 K CB -1.339 31.089 32.500 -0.121 0.000 0.713 945 K HN 0.579 nan 8.250 nan 0.000 0.444 946 Q N -0.673 119.021 119.800 -0.177 0.000 2.084 946 Q HA -0.176 4.157 4.340 -0.012 0.000 0.202 946 Q C 2.354 178.250 176.000 -0.173 0.000 0.978 946 Q CA 1.622 57.337 55.803 -0.147 0.000 0.844 946 Q CB -0.084 28.589 28.738 -0.109 0.000 0.898 946 Q HN 0.831 nan 8.270 nan 0.000 0.426 947 E N 0.843 120.950 120.200 -0.155 0.000 2.058 947 E HA -0.221 4.121 4.350 -0.012 0.000 0.194 947 E C 1.907 178.337 176.600 -0.283 0.000 0.997 947 E CA 1.115 57.434 56.400 -0.135 0.000 0.801 947 E CB -0.060 29.645 29.700 0.008 0.000 0.746 947 E HN 0.342 nan 8.360 nan 0.000 0.450 948 I N 1.225 121.525 120.570 -0.449 0.000 2.202 948 I HA -0.253 3.909 4.170 -0.012 0.000 0.242 948 I C 2.024 177.924 176.117 -0.362 0.000 1.091 948 I CA 1.102 62.139 61.300 -0.438 0.000 1.368 948 I CB -0.338 37.346 38.000 -0.528 0.000 1.058 948 I HN 0.118 nan 8.210 nan 0.000 0.410 949 D N 1.087 121.306 120.400 -0.303 0.000 2.123 949 D HA -0.172 4.461 4.640 -0.012 0.000 0.196 949 D C 2.232 178.367 176.300 -0.274 0.000 0.992 949 D CA 1.468 55.321 54.000 -0.245 0.000 0.833 949 D CB -0.179 40.521 40.800 -0.165 0.000 0.954 949 D HN 0.348 nan 8.370 nan 0.000 0.455 950 I N 0.089 120.468 120.570 -0.319 0.000 2.163 950 I HA -0.216 3.947 4.170 -0.012 0.000 0.240 950 I C 2.345 178.140 176.117 -0.535 0.000 1.081 950 I CA 0.438 61.443 61.300 -0.492 0.000 1.353 950 I CB -0.118 37.523 38.000 -0.598 0.000 1.054 950 I HN -0.008 nan 8.210 nan 0.000 0.407 951 L N 1.002 121.929 121.223 -0.493 0.000 2.131 951 L HA -0.165 4.167 4.340 -0.012 0.000 0.210 951 L C 2.559 179.152 176.870 -0.462 0.000 1.092 951 L CA 1.638 56.187 54.840 -0.484 0.000 0.759 951 L CB -0.681 41.195 42.059 -0.305 0.000 0.903 951 L HN 0.073 nan 8.230 nan 0.000 0.435 952 R N -1.108 119.003 120.500 -0.649 0.000 2.159 952 R HA -0.157 4.176 4.340 -0.012 0.000 0.237 952 R C 1.999 178.045 176.300 -0.424 0.000 1.131 952 R CA 1.770 57.331 56.100 -0.899 0.000 0.982 952 R CB -0.220 29.628 30.300 -0.754 0.000 0.868 952 R HN 0.651 nan 8.270 nan 0.000 0.453 953 T N -2.337 112.053 114.554 -0.274 0.000 3.057 953 T HA 0.173 4.516 4.350 -0.012 0.000 0.254 953 T C 0.806 175.514 174.700 0.013 0.000 1.094 953 T CA -0.075 61.964 62.100 -0.101 0.000 1.088 953 T CB 0.090 68.954 68.868 -0.007 0.000 0.934 953 T HN -0.005 nan 8.240 nan 0.000 0.497 954 L N 1.337 122.543 121.223 -0.028 0.000 2.350 954 L HA 0.536 4.869 4.340 -0.012 0.000 0.275 954 L C -0.926 176.112 176.870 0.280 0.000 1.099 954 L CA -1.128 53.811 54.840 0.165 0.000 0.808 954 L CB 0.790 42.840 42.059 -0.016 0.000 1.149 954 L HN 0.157 nan 8.230 nan 0.000 0.442 955 Y N 3.667 124.053 120.300 0.144 0.000 2.294 955 Y HA 0.409 4.952 4.550 -0.012 0.000 0.329 955 Y C -0.868 174.904 175.900 -0.213 0.000 1.135 955 Y CA -0.546 57.550 58.100 -0.006 0.000 1.213 955 Y CB 0.453 38.928 38.460 0.026 0.000 1.141 955 Y HN 0.539 nan 8.280 nan 0.000 0.446 956 H N 2.501 121.271 119.070 -0.500 0.000 3.094 956 H HA 0.325 4.874 4.556 -0.012 0.000 0.346 956 H C 0.375 175.446 175.328 -0.428 0.000 1.238 956 H CA 0.606 56.291 56.048 -0.606 0.000 1.209 956 H CB 1.966 31.168 29.762 -0.932 0.000 1.911 956 H HN 0.674 nan 8.280 nan 0.000 0.540 957 E N 1.746 121.432 120.200 -0.856 0.000 2.267 957 E HA -0.152 4.191 4.350 -0.012 0.000 0.197 957 E C 0.491 176.750 176.600 -0.570 0.000 0.998 957 E CA 1.671 57.660 56.400 -0.686 0.000 0.830 957 E CB -0.313 28.903 29.700 -0.807 0.000 0.751 957 E HN 0.605 nan 8.360 nan 0.000 0.491 958 H N -1.453 117.695 119.070 0.129 0.000 2.486 958 H HA 0.348 4.897 4.556 -0.012 0.000 0.284 958 H C -0.361 175.063 175.328 0.160 0.000 1.103 958 H CA -0.376 55.764 56.048 0.153 0.000 1.089 958 H CB 0.345 30.205 29.762 0.165 0.000 1.603 958 H HN 0.245 nan 8.280 nan 0.000 0.557 959 I N 1.532 122.226 120.570 0.206 0.000 2.433 959 I HA 0.106 4.269 4.170 -0.012 0.000 0.292 959 I C 0.541 176.736 176.117 0.131 0.000 1.001 959 I CA -1.216 60.213 61.300 0.216 0.000 1.119 959 I CB 2.217 40.337 38.000 0.199 0.000 1.289 959 I HN -0.034 nan 8.210 nan 0.000 0.438 960 I N 5.938 126.622 120.570 0.191 0.000 2.826 960 I HA -0.125 4.038 4.170 -0.012 0.000 0.295 960 I C 0.831 177.003 176.117 0.092 0.000 1.213 960 I CA 0.521 61.900 61.300 0.132 0.000 1.436 960 I CB 0.061 38.172 38.000 0.185 0.000 1.348 960 I HN 0.523 nan 8.210 nan 0.000 0.570 961 K N 7.529 127.960 120.400 0.051 0.000 2.349 961 K HA 0.024 4.336 4.320 -0.012 0.000 0.289 961 K C -0.959 175.703 176.600 0.103 0.000 1.064 961 K CA -0.473 55.844 56.287 0.050 0.000 0.947 961 K CB 0.255 32.752 32.500 -0.005 0.000 1.007 961 K HN 0.612 nan 8.250 nan 0.000 0.478 962 Y N 4.718 125.036 120.300 0.030 0.000 2.544 962 Y HA -0.043 4.499 4.550 -0.012 0.000 0.330 962 Y C 0.407 176.349 175.900 0.070 0.000 1.136 962 Y CA 0.823 58.939 58.100 0.027 0.000 1.417 962 Y CB 0.819 39.282 38.460 0.006 0.000 1.229 962 Y HN 0.655 nan 8.280 nan 0.000 0.532 963 K N 4.061 124.154 120.400 -0.512 0.000 2.350 963 K HA 0.391 4.703 4.320 -0.012 0.000 0.196 963 K C 0.488 176.867 176.600 -0.368 0.000 1.084 963 K CA 0.512 56.628 56.287 -0.285 0.000 0.967 963 K CB 0.666 33.106 32.500 -0.099 0.000 0.950 963 K HN 0.929 nan 8.250 nan 0.000 0.512 964 G N -0.180 108.089 108.800 -0.886 0.000 2.333 964 G HA2 0.206 4.159 3.960 -0.012 0.000 0.288 964 G HA3 0.206 4.159 3.960 -0.012 0.000 0.288 964 G C -1.661 173.078 174.900 -0.268 0.000 1.286 964 G CA -0.844 44.008 45.100 -0.413 0.000 0.865 964 G HN 0.090 nan 8.290 nan 0.000 0.506 965 C N -1.223 118.103 119.300 0.042 0.000 2.971 965 C HA 0.860 5.313 4.460 -0.012 0.000 0.310 965 C C -0.150 174.866 174.990 0.042 0.000 1.285 965 C CA -0.370 58.669 59.018 0.034 0.000 1.593 965 C CB 1.290 29.080 27.740 0.082 0.000 2.076 965 C HN 1.042 nan 8.230 nan 0.000 0.472 966 C N 1.888 121.186 119.300 -0.003 0.000 2.482 966 C HA 0.558 5.011 4.460 -0.012 0.000 0.317 966 C C -0.265 174.722 174.990 -0.005 0.000 1.197 966 C CA -0.268 58.739 59.018 -0.019 0.000 1.432 966 C CB 0.446 28.145 27.740 -0.068 0.000 2.062 966 C HN 0.974 nan 8.230 nan 0.000 0.471 967 E N 3.144 123.334 120.200 -0.017 0.000 2.316 967 E HA 0.162 4.505 4.350 -0.012 0.000 0.275 967 E C -0.897 175.708 176.600 0.008 0.000 1.029 967 E CA 0.184 56.585 56.400 0.002 0.000 0.871 967 E CB 0.670 30.364 29.700 -0.009 0.000 1.022 967 E HN 0.706 nan 8.360 nan 0.000 0.418 968 D N 3.833 124.249 120.400 0.026 0.000 2.477 968 D HA 0.250 4.882 4.640 -0.012 0.000 0.239 968 D C 0.333 176.646 176.300 0.022 0.000 1.102 968 D CA -0.290 53.723 54.000 0.021 0.000 0.901 968 D CB 1.056 41.871 40.800 0.024 0.000 1.026 968 D HN 0.478 nan 8.370 nan 0.000 0.515 969 A N 2.738 125.567 122.820 0.014 0.000 2.015 969 A HA 0.044 4.357 4.320 -0.012 0.000 0.219 969 A C 2.004 179.595 177.584 0.012 0.000 1.163 969 A CA 1.468 53.513 52.037 0.013 0.000 0.646 969 A CB -0.438 18.567 19.000 0.010 0.000 0.806 969 A HN 0.572 nan 8.150 nan 0.000 0.448 970 G N -0.742 108.064 108.800 0.010 0.000 2.422 970 G HA2 0.092 4.045 3.960 -0.012 0.000 0.218 970 G HA3 0.092 4.045 3.960 -0.012 0.000 0.218 970 G C 1.441 176.344 174.900 0.005 0.000 1.140 970 G CA 1.070 46.173 45.100 0.006 0.000 0.775 970 G HN 0.784 nan 8.290 nan 0.000 0.545 971 A N -0.280 122.545 122.820 0.008 0.000 2.238 971 A HA 0.631 4.944 4.320 -0.012 0.000 0.210 971 A C 1.788 179.384 177.584 0.021 0.000 1.179 971 A CA 1.201 53.242 52.037 0.007 0.000 0.827 971 A CB -0.240 18.760 19.000 0.000 0.000 0.856 971 A HN 1.617 nan 8.150 nan 0.000 0.488 972 A N -0.762 122.074 122.820 0.025 0.000 2.560 972 A HA 0.005 4.318 4.320 -0.012 0.000 0.299 972 A C 0.392 178.010 177.584 0.057 0.000 1.484 972 A CA 1.115 53.172 52.037 0.033 0.000 0.749 972 A CB -2.054 16.961 19.000 0.025 0.000 1.072 972 A HN 1.617 nan 8.150 nan 0.000 0.426 973 S N -1.352 114.394 115.700 0.076 0.000 2.547 973 S HA 0.672 5.135 4.470 -0.012 0.000 0.270 973 S C -0.364 174.332 174.600 0.160 0.000 1.150 973 S CA -0.584 57.703 58.200 0.144 0.000 0.850 973 S CB 0.838 64.145 63.200 0.179 0.000 1.118 973 S HN 0.938 nan 8.310 nan 0.000 0.461 974 L N 3.075 124.421 121.223 0.204 0.000 2.418 974 L HA 0.482 4.815 4.340 -0.012 0.000 0.265 974 L C 0.277 177.337 176.870 0.316 0.000 1.143 974 L CA -0.466 54.475 54.840 0.168 0.000 0.809 974 L CB 0.865 42.964 42.059 0.066 0.000 1.124 974 L HN 0.638 nan 8.230 nan 0.000 0.456 975 Q N 1.939 121.858 119.800 0.199 0.000 2.274 975 Q HA 0.475 4.807 4.340 -0.012 0.000 0.260 975 Q C -1.164 174.921 176.000 0.143 0.000 0.974 975 Q CA -0.991 54.956 55.803 0.241 0.000 0.876 975 Q CB 2.807 31.584 28.738 0.066 0.000 1.297 975 Q HN 0.297 nan 8.270 nan 0.000 0.446 976 L N 2.679 124.031 121.223 0.215 0.000 2.275 976 L HA 0.367 4.700 4.340 -0.012 0.000 0.288 976 L C -1.212 175.621 176.870 -0.061 0.000 1.046 976 L CA -0.344 54.542 54.840 0.078 0.000 0.805 976 L CB 1.382 43.517 42.059 0.127 0.000 1.193 976 L HN 0.392 nan 8.230 nan 0.000 0.426 977 V N 6.738 126.498 119.914 -0.257 0.000 2.398 977 V HA 0.563 4.676 4.120 -0.012 0.000 0.286 977 V C 0.252 176.123 176.094 -0.371 0.000 1.026 977 V CA -0.416 61.604 62.300 -0.467 0.000 0.868 977 V CB 1.342 32.541 31.823 -1.041 0.000 0.982 977 V HN 0.839 nan 8.190 nan 0.000 0.443 978 M N 2.847 122.313 119.600 -0.222 0.000 2.691 978 M HA 0.484 4.956 4.480 -0.012 0.000 0.293 978 M C -0.110 176.164 176.300 -0.043 0.000 1.259 978 M CA -0.750 54.496 55.300 -0.090 0.000 0.827 978 M CB 2.487 35.100 32.600 0.021 0.000 1.753 978 M HN 0.825 nan 8.290 nan 0.000 0.465 979 E N 0.811 121.018 120.200 0.012 0.000 2.418 979 E HA -0.004 4.339 4.350 -0.012 0.000 0.261 979 E C -1.533 175.144 176.600 0.128 0.000 1.070 979 E CA -0.213 56.220 56.400 0.056 0.000 0.931 979 E CB 0.645 30.364 29.700 0.032 0.000 0.954 979 E HN 0.525 nan 8.360 nan 0.000 0.439 980 Y N 2.842 123.142 120.300 -0.000 0.000 2.327 980 Y HA 0.323 4.866 4.550 -0.012 0.000 0.336 980 Y C -0.699 175.203 175.900 0.004 0.000 1.035 980 Y CA -1.361 56.745 58.100 0.010 0.000 1.165 980 Y CB 1.032 39.505 38.460 0.021 0.000 1.181 980 Y HN 0.402 nan 8.280 nan 0.000 0.494 981 V N 7.323 127.109 119.914 -0.212 0.000 2.284 981 V HA 0.434 4.547 4.120 -0.012 0.000 0.274 981 V C -2.336 173.484 176.094 -0.455 0.000 1.023 981 V CA -1.834 60.276 62.300 -0.317 0.000 0.808 981 V CB 1.196 32.941 31.823 -0.131 0.000 1.035 981 V HN 0.713 nan 8.190 nan 0.000 0.445 982 P HA 0.035 nan 4.420 nan 0.000 0.233 982 P C 1.047 178.242 177.300 -0.176 0.000 1.167 982 P CA 0.412 63.166 63.100 -0.576 0.000 0.770 982 P CB 0.413 31.785 31.700 -0.546 0.000 0.837 983 L N -1.167 119.949 121.223 -0.180 0.000 2.558 983 L HA 0.272 4.605 4.340 -0.012 0.000 0.225 983 L C 1.617 178.447 176.870 -0.066 0.000 1.128 983 L CA 0.921 55.689 54.840 -0.120 0.000 0.868 983 L CB -1.432 40.446 42.059 -0.302 0.000 1.006 983 L HN 0.120 nan 8.230 nan 0.000 0.454 984 G N -0.561 108.201 108.800 -0.064 0.000 2.598 984 G HA2 -0.270 3.682 3.960 -0.012 0.000 0.244 984 G HA3 -0.270 3.682 3.960 -0.012 0.000 0.244 984 G C 0.084 174.957 174.900 -0.044 0.000 1.302 984 G CA -0.068 45.027 45.100 -0.008 0.000 0.903 984 G HN 0.554 nan 8.290 nan 0.000 0.575 985 S N -0.740 114.959 115.700 -0.001 0.000 2.632 985 S HA 0.613 5.075 4.470 -0.012 0.000 0.271 985 S C 1.739 176.340 174.600 0.001 0.000 1.260 985 S CA 0.014 58.202 58.200 -0.021 0.000 1.010 985 S CB 1.500 64.699 63.200 -0.001 0.000 0.965 985 S HN 1.007 nan 8.310 nan 0.000 0.534 986 L N 0.817 122.014 121.223 -0.044 0.000 2.127 986 L HA -0.093 4.240 4.340 -0.012 0.000 0.211 986 L C 2.994 179.921 176.870 0.095 0.000 1.089 986 L CA 1.515 56.358 54.840 0.005 0.000 0.757 986 L CB -0.522 41.495 42.059 -0.071 0.000 0.899 986 L HN 0.830 nan 8.230 nan 0.000 0.434 987 R N 0.147 120.691 120.500 0.074 0.000 2.105 987 R HA -0.183 4.149 4.340 -0.012 0.000 0.239 987 R C 1.558 177.919 176.300 0.102 0.000 1.135 987 R CA 1.870 58.026 56.100 0.092 0.000 0.967 987 R CB -0.010 30.332 30.300 0.071 0.000 0.861 987 R HN 0.378 nan 8.270 nan 0.000 0.442 988 D N -1.281 119.185 120.400 0.110 0.000 2.301 988 D HA -0.096 4.536 4.640 -0.012 0.000 0.206 988 D C 1.296 177.701 176.300 0.175 0.000 0.979 988 D CA 0.601 54.672 54.000 0.118 0.000 0.874 988 D CB -0.075 40.786 40.800 0.101 0.000 0.968 988 D HN 0.251 nan 8.370 nan 0.000 0.510 989 Y N 1.766 122.113 120.300 0.078 0.000 2.176 989 Y HA -0.005 4.538 4.550 -0.013 0.000 0.291 989 Y C 2.214 178.247 175.900 0.222 0.000 1.122 989 Y CA 1.057 59.241 58.100 0.141 0.000 1.128 989 Y CB -0.337 38.134 38.460 0.018 0.000 1.005 989 Y HN -0.195 nan 8.280 nan 0.000 0.509 990 L N 0.354 121.709 121.223 0.220 0.000 2.042 990 L HA -0.176 4.156 4.340 -0.012 0.000 0.210 990 L C -0.606 176.333 176.870 0.115 0.000 1.076 990 L CA 1.314 56.259 54.840 0.174 0.000 0.749 990 L CB -1.791 40.382 42.059 0.191 0.000 0.893 990 L HN 0.236 nan 8.230 nan 0.000 0.432 991 P HA -0.107 nan 4.420 nan 0.000 0.228 991 P C 0.974 178.249 177.300 -0.042 0.000 1.151 991 P CA 1.226 64.347 63.100 0.036 0.000 0.770 991 P CB 0.031 31.752 31.700 0.035 0.000 0.786 992 R N -2.538 117.901 120.500 -0.101 0.000 2.437 992 R HA 0.214 4.546 4.340 -0.012 0.000 0.257 992 R C -0.120 175.818 176.300 -0.604 0.000 0.927 992 R CA -0.022 55.903 56.100 -0.292 0.000 1.078 992 R CB 0.216 30.343 30.300 -0.288 0.000 1.161 992 R HN 0.354 nan 8.270 nan 0.000 0.529 993 H N -1.515 117.415 119.070 -0.233 0.000 2.895 993 H HA 0.202 4.750 4.556 -0.012 0.000 0.373 993 H C -0.922 174.355 175.328 -0.085 0.000 1.174 993 H CA -0.670 55.249 56.048 -0.216 0.000 1.144 993 H CB 1.995 31.485 29.762 -0.455 0.000 1.793 993 H HN -0.183 nan 8.280 nan 0.000 0.551 994 S N 2.799 118.545 115.700 0.077 0.000 2.422 994 S HA 0.336 4.799 4.470 -0.012 0.000 0.283 994 S C -0.631 174.043 174.600 0.123 0.000 1.163 994 S CA -0.552 57.685 58.200 0.062 0.000 1.054 994 S CB -0.567 62.649 63.200 0.027 0.000 0.967 994 S HN 0.369 nan 8.310 nan 0.000 0.499 995 I N 4.523 125.199 120.570 0.176 0.000 2.498 995 I HA 0.425 4.588 4.170 -0.012 0.000 0.290 995 I C 0.969 177.199 176.117 0.188 0.000 1.032 995 I CA -0.563 60.855 61.300 0.198 0.000 1.073 995 I CB 1.129 39.291 38.000 0.269 0.000 1.251 995 I HN 0.729 nan 8.210 nan 0.000 0.426 996 G N 3.519 112.375 108.800 0.095 0.000 2.547 996 G HA2 0.390 4.343 3.960 -0.012 0.000 0.291 996 G HA3 0.390 4.343 3.960 -0.012 0.000 0.291 996 G C 0.686 175.607 174.900 0.036 0.000 1.211 996 G CA -0.430 44.710 45.100 0.068 0.000 0.950 996 G HN 0.577 nan 8.290 nan 0.000 0.504 997 L N 0.991 122.225 121.223 0.017 0.000 2.046 997 L HA -0.006 4.327 4.340 -0.012 0.000 0.208 997 L C 2.884 179.755 176.870 0.002 0.000 1.077 997 L CA 2.794 57.617 54.840 -0.029 0.000 0.747 997 L CB -0.677 41.319 42.059 -0.105 0.000 0.896 997 L HN 0.554 nan 8.230 nan 0.000 0.432 998 A N -1.001 121.848 122.820 0.048 0.000 1.933 998 A HA -0.258 4.055 4.320 -0.012 0.000 0.218 998 A C 2.265 179.923 177.584 0.123 0.000 1.175 998 A CA 1.655 53.768 52.037 0.127 0.000 0.628 998 A CB -0.674 18.362 19.000 0.060 0.000 0.814 998 A HN 0.594 nan 8.150 nan 0.000 0.444 999 Q N 0.106 119.880 119.800 -0.043 0.000 2.079 999 Q HA -0.054 4.279 4.340 -0.012 0.000 0.200 999 Q C 1.816 177.504 176.000 -0.521 0.000 0.974 999 Q CA 1.689 57.313 55.803 -0.298 0.000 0.840 999 Q CB -0.537 28.021 28.738 -0.299 0.000 0.898 999 Q HN 0.643 nan 8.270 nan 0.000 0.430 1000 L N -0.336 120.739 121.223 -0.246 0.000 2.046 1000 L HA -0.171 4.162 4.340 -0.012 0.000 0.208 1000 L C 2.318 179.177 176.870 -0.019 0.000 1.077 1000 L CA 1.000 55.779 54.840 -0.102 0.000 0.747 1000 L CB -0.474 41.553 42.059 -0.052 0.000 0.896 1000 L HN 0.281 nan 8.230 nan 0.000 0.432 1001 L N -0.906 120.318 121.223 0.001 0.000 2.141 1001 L HA -0.206 4.127 4.340 -0.012 0.000 0.209 1001 L C 2.495 179.373 176.870 0.013 0.000 1.094 1001 L CA 0.449 55.334 54.840 0.074 0.000 0.763 1001 L CB -0.371 41.779 42.059 0.153 0.000 0.908 1001 L HN 0.256 nan 8.230 nan 0.000 0.437 1002 L N -0.403 120.729 121.223 -0.151 0.000 2.056 1002 L HA -0.149 4.184 4.340 -0.012 0.000 0.207 1002 L C 2.334 179.148 176.870 -0.094 0.000 1.078 1002 L CA 1.711 56.352 54.840 -0.331 0.000 0.749 1002 L CB -0.650 41.079 42.059 -0.551 0.000 0.901 1002 L HN 0.055 nan 8.230 nan 0.000 0.433 1003 F N -0.323 119.592 119.950 -0.058 0.000 2.091 1003 F HA -0.331 4.189 4.527 -0.013 0.000 0.299 1003 F C 2.507 178.309 175.800 0.004 0.000 1.103 1003 F CA 0.783 58.761 58.000 -0.037 0.000 1.228 1003 F CB -0.661 38.337 39.000 -0.004 0.000 0.984 1003 F HN 0.259 nan 8.300 nan 0.000 0.477 1004 A N -0.294 122.687 122.820 0.268 0.000 1.908 1004 A HA -0.291 4.022 4.320 -0.012 0.000 0.218 1004 A C 2.096 179.802 177.584 0.203 0.000 1.181 1004 A CA 1.872 54.113 52.037 0.341 0.000 0.627 1004 A CB -1.043 18.187 19.000 0.384 0.000 0.818 1004 A HN 0.487 nan 8.150 nan 0.000 0.445 1005 Q N -0.634 119.215 119.800 0.081 0.000 2.061 1005 Q HA -0.287 4.046 4.340 -0.012 0.000 0.204 1005 Q C 2.235 178.178 176.000 -0.096 0.000 0.984 1005 Q CA 2.084 57.880 55.803 -0.011 0.000 0.846 1005 Q CB -0.185 28.523 28.738 -0.049 0.000 0.902 1005 Q HN 0.813 nan 8.270 nan 0.000 0.421 1006 Q N -0.084 119.621 119.800 -0.158 0.000 2.119 1006 Q HA -0.122 4.211 4.340 -0.012 0.000 0.201 1006 Q C 2.177 177.982 176.000 -0.325 0.000 0.972 1006 Q CA 1.282 56.813 55.803 -0.453 0.000 0.847 1006 Q CB -0.044 28.348 28.738 -0.576 0.000 0.903 1006 Q HN 0.472 nan 8.270 nan 0.000 0.433 1007 I N 0.151 120.650 120.570 -0.119 0.000 2.163 1007 I HA -0.358 3.804 4.170 -0.012 0.000 0.243 1007 I C 2.319 178.299 176.117 -0.228 0.000 1.085 1007 I CA 0.881 62.135 61.300 -0.076 0.000 1.347 1007 I CB -0.354 37.725 38.000 0.131 0.000 1.044 1007 I HN 0.319 nan 8.210 nan 0.000 0.408 1008 C N 0.580 119.735 119.300 -0.242 0.000 2.425 1008 C HA -0.128 4.325 4.460 -0.012 0.000 0.277 1008 C C 2.633 177.496 174.990 -0.212 0.000 1.280 1008 C CA 0.703 59.553 59.018 -0.281 0.000 1.744 1008 C CB -1.116 26.523 27.740 -0.168 0.000 1.989 1008 C HN 0.500 nan 8.230 nan 0.000 0.491 1009 E N 0.563 120.689 120.200 -0.125 0.000 2.051 1009 E HA -0.114 4.229 4.350 -0.012 0.000 0.192 1009 E C 2.451 179.003 176.600 -0.080 0.000 0.991 1009 E CA 1.411 57.803 56.400 -0.013 0.000 0.799 1009 E CB -0.433 29.336 29.700 0.115 0.000 0.748 1009 E HN 0.724 nan 8.360 nan 0.000 0.449 1010 G N 1.007 109.758 108.800 -0.081 0.000 2.422 1010 G HA2 -0.225 3.728 3.960 -0.012 0.000 0.218 1010 G HA3 -0.225 3.728 3.960 -0.012 0.000 0.218 1010 G C 1.524 176.300 174.900 -0.205 0.000 1.146 1010 G CA 0.564 45.588 45.100 -0.127 0.000 0.769 1010 G HN 0.048 nan 8.290 nan 0.000 0.547 1011 M N 1.069 120.411 119.600 -0.429 0.000 2.200 1011 M HA 0.143 4.616 4.480 -0.012 0.000 0.265 1011 M C 3.001 178.907 176.300 -0.656 0.000 1.066 1011 M CA 1.070 55.904 55.300 -0.777 0.000 1.127 1011 M CB -1.147 30.364 32.600 -1.815 0.000 1.379 1011 M HN 0.309 nan 8.290 nan 0.000 0.420 1012 A N -0.509 122.083 122.820 -0.380 0.000 1.902 1012 A HA -0.231 4.082 4.320 -0.012 0.000 0.217 1012 A C 2.149 179.707 177.584 -0.045 0.000 1.181 1012 A CA 1.583 53.569 52.037 -0.085 0.000 0.623 1012 A CB -1.173 17.841 19.000 0.024 0.000 0.818 1012 A HN 0.517 nan 8.150 nan 0.000 0.443 1013 Y N 0.025 120.198 120.300 -0.212 0.000 2.114 1013 Y HA -0.177 4.366 4.550 -0.012 0.000 0.284 1013 Y C 2.005 177.875 175.900 -0.050 0.000 1.143 1013 Y CA 1.890 59.875 58.100 -0.192 0.000 1.135 1013 Y CB -0.543 37.590 38.460 -0.544 0.000 0.980 1013 Y HN 0.224 nan 8.280 nan 0.000 0.499 1014 L N 0.250 121.378 121.223 -0.159 0.000 2.013 1014 L HA -0.292 4.041 4.340 -0.012 0.000 0.212 1014 L C 2.405 179.375 176.870 0.167 0.000 1.073 1014 L CA 2.392 57.224 54.840 -0.013 0.000 0.753 1014 L CB -1.043 41.140 42.059 0.207 0.000 0.890 1014 L HN 0.423 nan 8.230 nan 0.000 0.432 1015 H N -1.419 117.687 119.070 0.059 0.000 2.421 1015 H HA -0.076 4.473 4.556 -0.012 0.000 0.298 1015 H C 2.158 177.435 175.328 -0.084 0.000 1.087 1015 H CA 0.515 56.610 56.048 0.078 0.000 1.330 1015 H CB 0.002 29.796 29.762 0.054 0.000 1.388 1015 H HN 0.559 nan 8.280 nan 0.000 0.526 1016 A N 1.038 123.844 122.820 -0.023 0.000 1.948 1016 A HA -0.206 4.107 4.320 -0.012 0.000 0.220 1016 A C 2.044 179.431 177.584 -0.329 0.000 1.177 1016 A CA 1.492 53.441 52.037 -0.146 0.000 0.636 1016 A CB -0.145 18.769 19.000 -0.144 0.000 0.815 1016 A HN 0.350 nan 8.150 nan 0.000 0.449 1017 Q N -1.234 118.372 119.800 -0.323 0.000 2.360 1017 Q HA 0.078 4.411 4.340 -0.012 0.000 0.202 1017 Q C -0.599 175.165 176.000 -0.393 0.000 0.915 1017 Q CA 0.480 56.056 55.803 -0.377 0.000 0.943 1017 Q CB -0.413 28.170 28.738 -0.258 0.000 1.064 1017 Q HN 0.919 nan 8.270 nan 0.000 0.511 1018 H N -1.903 117.092 119.070 -0.126 0.000 2.886 1018 H HA -0.198 4.351 4.556 -0.012 0.000 0.294 1018 H C -1.022 174.211 175.328 -0.158 0.000 1.246 1018 H CA -0.005 56.019 56.048 -0.040 0.000 1.142 1018 H CB -2.088 27.607 29.762 -0.113 0.000 1.358 1018 H HN 0.262 nan 8.280 nan 0.000 0.406 1019 Y N 0.212 120.702 120.300 0.316 0.000 2.509 1019 Y HA 0.559 5.102 4.550 -0.013 0.000 0.341 1019 Y C 0.823 176.916 175.900 0.322 0.000 1.038 1019 Y CA -1.173 57.058 58.100 0.218 0.000 1.089 1019 Y CB 1.396 39.944 38.460 0.146 0.000 1.241 1019 Y HN 0.113 nan 8.280 nan 0.000 0.468 1020 I N -1.195 119.570 120.570 0.324 0.000 2.603 1020 I HA 0.398 4.561 4.170 -0.012 0.000 0.300 1020 I C 0.441 176.669 176.117 0.185 0.000 1.017 1020 I CA -0.767 60.706 61.300 0.288 0.000 1.098 1020 I CB 1.976 40.019 38.000 0.071 0.000 1.279 1020 I HN 0.727 nan 8.210 nan 0.000 0.437 1021 H N 5.034 124.206 119.070 0.169 0.000 2.344 1021 H HA 0.166 4.714 4.556 -0.013 0.000 0.307 1021 H C 0.709 175.955 175.328 -0.136 0.000 1.057 1021 H CA 1.503 57.566 56.048 0.026 0.000 1.373 1021 H CB 0.479 30.263 29.762 0.037 0.000 1.421 1021 H HN 0.783 nan 8.280 nan 0.000 0.532 1022 R N -0.266 120.238 120.500 0.008 0.000 3.922 1022 R HA -0.171 4.162 4.340 -0.012 0.000 0.447 1022 R C -0.677 175.785 176.300 0.270 0.000 1.035 1022 R CA 1.133 57.112 56.100 -0.202 0.000 1.289 1022 R CB -1.671 28.267 30.300 -0.603 0.000 1.906 1022 R HN 0.339 nan 8.270 nan 0.000 0.540 1023 D N 0.431 121.099 120.400 0.447 0.000 3.060 1023 D HA 0.139 4.772 4.640 -0.012 0.000 0.326 1023 D C -1.253 175.191 176.300 0.240 0.000 1.253 1023 D CA -0.429 53.769 54.000 0.330 0.000 0.737 1023 D CB 0.393 41.296 40.800 0.173 0.000 1.260 1023 D HN 0.043 nan 8.370 nan 0.000 0.542 1024 L N 1.815 123.176 121.223 0.231 0.000 2.363 1024 L HA 0.725 5.058 4.340 -0.012 0.000 0.286 1024 L C -0.669 176.273 176.870 0.121 0.000 1.106 1024 L CA 0.005 54.851 54.840 0.010 0.000 0.859 1024 L CB 0.049 42.200 42.059 0.155 0.000 1.223 1024 L HN 0.245 nan 8.230 nan 0.000 0.446 1025 A N 3.719 126.501 122.820 -0.063 0.000 2.587 1025 A HA 0.755 5.068 4.320 -0.012 0.000 0.293 1025 A C 0.716 178.289 177.584 -0.019 0.000 1.087 1025 A CA -0.145 51.809 52.037 -0.140 0.000 0.692 1025 A CB 0.961 19.437 19.000 -0.875 0.000 1.291 1025 A HN 0.846 nan 8.150 nan 0.000 0.407 1026 A N 0.774 123.664 122.820 0.116 0.000 1.978 1026 A HA -0.172 4.141 4.320 -0.012 0.000 0.220 1026 A C 1.969 179.559 177.584 0.011 0.000 1.170 1026 A CA 2.008 54.095 52.037 0.083 0.000 0.636 1026 A CB -0.652 18.436 19.000 0.147 0.000 0.810 1026 A HN 1.017 nan 8.150 nan 0.000 0.448 1027 R N -0.730 119.752 120.500 -0.030 0.000 2.159 1027 R HA -0.076 4.257 4.340 -0.012 0.000 0.237 1027 R C 0.486 176.750 176.300 -0.059 0.000 1.131 1027 R CA 1.655 57.724 56.100 -0.053 0.000 0.982 1027 R CB -0.461 29.773 30.300 -0.111 0.000 0.868 1027 R HN 0.374 nan 8.270 nan 0.000 0.453 1028 N N 0.437 119.093 118.700 -0.073 0.000 2.203 1028 N HA 0.127 4.860 4.740 -0.012 0.000 0.207 1028 N C -0.965 174.510 175.510 -0.059 0.000 1.130 1028 N CA 0.044 53.061 53.050 -0.055 0.000 0.861 1028 N CB 1.380 39.840 38.487 -0.045 0.000 1.005 1028 N HN -0.031 nan 8.380 nan 0.000 0.507 1029 V N 2.278 122.156 119.914 -0.059 0.000 2.347 1029 V HA 0.396 4.508 4.120 -0.012 0.000 0.280 1029 V C 0.199 176.237 176.094 -0.093 0.000 1.021 1029 V CA -0.600 61.658 62.300 -0.070 0.000 0.847 1029 V CB 1.439 33.219 31.823 -0.070 0.000 0.990 1029 V HN 0.002 nan 8.190 nan 0.000 0.444 1030 L N 5.465 126.639 121.223 -0.080 0.000 2.334 1030 L HA 0.654 4.987 4.340 -0.012 0.000 0.270 1030 L C -0.562 176.208 176.870 -0.166 0.000 1.018 1030 L CA -0.651 54.130 54.840 -0.098 0.000 0.811 1030 L CB 1.783 43.821 42.059 -0.035 0.000 1.271 1030 L HN 0.375 nan 8.230 nan 0.000 0.443 1031 L N 1.521 122.609 121.223 -0.224 0.000 2.356 1031 L HA 0.354 4.687 4.340 -0.012 0.000 0.277 1031 L C -0.638 176.098 176.870 -0.224 0.000 0.996 1031 L CA -0.875 53.794 54.840 -0.285 0.000 0.822 1031 L CB 1.919 43.676 42.059 -0.503 0.000 1.256 1031 L HN 0.649 nan 8.230 nan 0.000 0.413 1032 D N 1.465 121.766 120.400 -0.166 0.000 2.447 1032 D HA 0.030 4.663 4.640 -0.012 0.000 0.265 1032 D C 0.993 177.197 176.300 -0.160 0.000 1.250 1032 D CA 0.216 54.120 54.000 -0.159 0.000 1.046 1032 D CB 0.461 41.194 40.800 -0.111 0.000 1.095 1032 D HN 0.482 nan 8.370 nan 0.000 0.555 1033 N N -0.337 118.278 118.700 -0.143 0.000 2.364 1033 N HA -0.133 4.600 4.740 -0.012 0.000 0.183 1033 N C 0.899 176.368 175.510 -0.069 0.000 1.022 1033 N CA 1.399 54.384 53.050 -0.109 0.000 0.883 1033 N CB -0.655 37.779 38.487 -0.089 0.000 0.965 1033 N HN 0.464 nan 8.380 nan 0.000 0.438 1034 D N -0.552 119.814 120.400 -0.057 0.000 2.342 1034 D HA 0.120 4.753 4.640 -0.012 0.000 0.221 1034 D C 0.285 176.583 176.300 -0.003 0.000 1.101 1034 D CA -0.168 53.818 54.000 -0.023 0.000 0.837 1034 D CB 0.141 40.930 40.800 -0.017 0.000 0.938 1034 D HN 0.416 nan 8.370 nan 0.000 0.508 1035 R N -0.481 119.995 120.500 -0.040 0.000 3.875 1035 R HA -0.198 4.135 4.340 -0.012 0.000 0.321 1035 R C -0.535 175.816 176.300 0.086 0.000 1.196 1035 R CA 0.195 56.289 56.100 -0.009 0.000 0.868 1035 R CB -1.667 28.698 30.300 0.109 0.000 1.333 1035 R HN 0.102 nan 8.270 nan 0.000 0.522 1036 L N 0.665 121.912 121.223 0.040 0.000 2.367 1036 L HA 0.167 4.499 4.340 -0.012 0.000 0.275 1036 L C 0.906 177.817 176.870 0.068 0.000 1.129 1036 L CA 0.185 55.087 54.840 0.104 0.000 0.839 1036 L CB 1.108 43.211 42.059 0.072 0.000 1.133 1036 L HN -0.146 nan 8.230 nan 0.000 0.453 1037 V N 4.638 124.635 119.914 0.138 0.000 2.637 1037 V HA 0.201 4.314 4.120 -0.012 0.000 0.296 1037 V C 0.290 176.487 176.094 0.171 0.000 1.046 1037 V CA -0.341 61.992 62.300 0.054 0.000 1.066 1037 V CB 0.648 32.467 31.823 -0.007 0.000 0.968 1037 V HN 0.573 nan 8.190 nan 0.000 0.483 1038 K N 5.678 126.115 120.400 0.062 0.000 2.579 1038 K HA 0.509 4.822 4.320 -0.012 0.000 0.250 1038 K C -0.774 175.879 176.600 0.089 0.000 0.952 1038 K CA -0.481 55.863 56.287 0.095 0.000 0.857 1038 K CB 2.198 34.729 32.500 0.051 0.000 1.123 1038 K HN 0.478 nan 8.250 nan 0.000 0.433 1039 I N 1.879 122.530 120.570 0.135 0.000 2.556 1039 I HA 0.123 4.286 4.170 -0.012 0.000 0.284 1039 I C 1.147 177.392 176.117 0.213 0.000 1.114 1039 I CA 0.363 61.721 61.300 0.096 0.000 1.418 1039 I CB 0.807 38.847 38.000 0.066 0.000 1.394 1039 I HN 0.660 nan 8.210 nan 0.000 0.552 1040 G N 2.797 111.654 108.800 0.094 0.000 3.251 1040 G HA2 0.252 4.204 3.960 -0.012 0.000 0.248 1040 G HA3 0.252 4.204 3.960 -0.012 0.000 0.248 1040 G C -0.572 174.339 174.900 0.018 0.000 1.320 1040 G CA -0.420 44.779 45.100 0.165 0.000 0.982 1040 G HN 0.583 nan 8.290 nan 0.000 0.575 1041 D N -1.139 119.329 120.400 0.113 0.000 2.894 1041 D HA -0.176 4.456 4.640 -0.012 0.000 0.216 1041 D C 0.316 176.552 176.300 -0.107 0.000 1.245 1041 D CA 0.262 54.315 54.000 0.089 0.000 0.728 1041 D CB -0.891 39.964 40.800 0.091 0.000 0.924 1041 D HN 0.243 nan 8.370 nan 0.000 0.395 1042 F N -0.261 119.684 119.950 -0.008 0.000 2.754 1042 F HA 0.189 4.709 4.527 -0.011 0.000 0.303 1042 F C 2.385 178.114 175.800 -0.119 0.000 1.196 1042 F CA 0.418 58.304 58.000 -0.190 0.000 1.416 1042 F CB 0.011 38.921 39.000 -0.151 0.000 1.092 1042 F HN 0.348 nan 8.300 nan 0.000 0.541 1043 G N 0.233 109.096 108.800 0.104 0.000 2.475 1043 G HA2 -0.229 3.724 3.960 -0.012 0.000 0.220 1043 G HA3 -0.229 3.724 3.960 -0.012 0.000 0.220 1043 G C 1.495 176.456 174.900 0.101 0.000 1.125 1043 G CA 0.711 45.947 45.100 0.227 0.000 0.755 1043 G HN 0.436 nan 8.290 nan 0.000 0.565 1044 L N 0.405 121.511 121.223 -0.195 0.000 2.640 1044 L HA 0.387 4.720 4.340 -0.012 0.000 0.230 1044 L C 1.615 178.333 176.870 -0.253 0.000 1.123 1044 L CA -0.394 54.303 54.840 -0.238 0.000 0.900 1044 L CB 0.001 41.830 42.059 -0.383 0.000 1.146 1044 L HN 0.215 nan 8.230 nan 0.000 0.484 1045 A N 1.012 123.693 122.820 -0.232 0.000 2.425 1045 A HA 0.390 4.703 4.320 -0.012 0.000 0.242 1045 A C 0.083 177.549 177.584 -0.197 0.000 1.077 1045 A CA 0.324 52.241 52.037 -0.200 0.000 0.781 1045 A CB 0.357 19.333 19.000 -0.040 0.000 1.020 1045 A HN 0.079 nan 8.150 nan 0.000 0.494 1046 K N 0.024 120.306 120.400 -0.196 0.000 2.508 1046 K HA 0.602 4.915 4.320 -0.012 0.000 0.260 1046 K C -0.689 175.928 176.600 0.028 0.000 0.949 1046 K CA -0.442 55.689 56.287 -0.260 0.000 0.834 1046 K CB 2.236 34.240 32.500 -0.827 0.000 1.365 1046 K HN 0.836 nan 8.250 nan 0.000 0.437 1047 A N 1.707 124.577 122.820 0.082 0.000 2.409 1047 A HA 0.344 4.656 4.320 -0.012 0.000 0.267 1047 A C 0.017 177.590 177.584 -0.017 0.000 1.127 1047 A CA -0.446 51.621 52.037 0.051 0.000 0.795 1047 A CB 0.143 19.157 19.000 0.023 0.000 1.061 1047 A HN 0.351 nan 8.150 nan 0.000 0.502 1048 V N 5.789 125.685 119.914 -0.030 0.000 2.455 1048 V HA 0.166 4.279 4.120 -0.012 0.000 0.273 1048 V C -1.919 174.180 176.094 0.009 0.000 1.045 1048 V CA -1.062 61.218 62.300 -0.034 0.000 0.976 1048 V CB 0.654 32.363 31.823 -0.190 0.000 0.993 1048 V HN 0.791 nan 8.190 nan 0.000 0.475 1049 P HA 0.174 nan 4.420 nan 0.000 0.261 1049 P C 0.175 177.531 177.300 0.093 0.000 1.183 1049 P CA 0.491 63.634 63.100 0.073 0.000 0.761 1049 P CB 0.199 31.930 31.700 0.051 0.000 0.785 1050 E N 2.249 122.474 120.200 0.042 0.000 2.558 1050 E HA 0.334 4.677 4.350 -0.012 0.000 0.255 1050 E C 1.388 177.980 176.600 -0.012 0.000 0.968 1050 E CA 0.270 56.662 56.400 -0.013 0.000 0.939 1050 E CB -0.905 28.795 29.700 -0.001 0.000 0.921 1050 E HN 0.906 nan 8.360 nan 0.000 0.477 1051 G N 2.106 110.832 108.800 -0.123 0.000 2.179 1051 G HA2 -0.140 3.813 3.960 -0.012 0.000 0.220 1051 G HA3 -0.140 3.813 3.960 -0.012 0.000 0.220 1051 G C 0.287 174.835 174.900 -0.586 0.000 0.990 1051 G CA 0.264 45.177 45.100 -0.311 0.000 0.646 1051 G HN 1.019 nan 8.290 nan 0.000 0.517 1052 H N -0.229 118.809 119.070 -0.052 0.000 2.928 1052 H HA 0.744 5.293 4.556 -0.012 0.000 0.371 1052 H C 0.197 175.512 175.328 -0.022 0.000 1.186 1052 H CA 0.132 56.154 56.048 -0.044 0.000 1.134 1052 H CB 1.546 31.263 29.762 -0.074 0.000 1.824 1052 H HN 0.583 nan 8.280 nan 0.000 0.554 1056 R N 4.818 124.865 120.500 -0.754 0.000 2.216 1056 R HA 0.520 4.853 4.340 -0.012 0.000 0.332 1056 R C -0.543 175.359 176.300 -0.664 0.000 1.056 1056 R CA -0.531 55.246 56.100 -0.538 0.000 0.901 1056 R CB 1.517 31.576 30.300 -0.402 0.000 1.039 1056 R HN 0.497 nan 8.270 nan 0.000 0.456 1062 D N 1.251 121.658 120.400 0.012 0.000 2.347 1062 D HA 0.646 5.279 4.640 -0.012 0.000 0.235 1062 D C -0.046 176.243 176.300 -0.019 0.000 1.149 1062 D CA 0.168 54.168 54.000 0.000 0.000 0.850 1062 D CB 1.146 41.958 40.800 0.020 0.000 1.061 1062 D HN 0.187 nan 8.370 nan 0.000 0.487 1063 S N 3.514 119.183 115.700 -0.052 0.000 2.608 1063 S HA 0.490 4.953 4.470 -0.012 0.000 0.291 1063 S C -2.249 172.220 174.600 -0.218 0.000 1.146 1063 S CA -1.202 56.938 58.200 -0.100 0.000 1.043 1063 S CB 1.685 64.877 63.200 -0.013 0.000 1.037 1063 S HN 0.420 nan 8.310 nan 0.000 0.520 1064 P HA 0.104 nan 4.420 nan 0.000 0.226 1064 P C 1.085 178.118 177.300 -0.445 0.000 1.783 1064 P CA -0.183 62.756 63.100 -0.269 0.000 0.980 1064 P CB -0.613 30.966 31.700 -0.202 0.000 1.967 1065 V N -2.492 117.140 119.914 -0.470 0.000 2.469 1065 V HA -0.229 3.884 4.120 -0.012 0.000 0.251 1065 V C 1.705 177.604 176.094 -0.326 0.000 1.064 1065 V CA 1.325 63.336 62.300 -0.481 0.000 1.066 1065 V CB -1.974 29.553 31.823 -0.493 0.000 0.667 1065 V HN 0.087 nan 8.190 nan 0.000 0.461 1066 F N -1.403 118.589 119.950 0.070 0.000 2.771 1066 F HA 0.127 4.644 4.527 -0.016 0.000 0.299 1066 F C 1.976 177.703 175.800 -0.121 0.000 1.177 1066 F CA 0.549 58.499 58.000 -0.083 0.000 1.450 1066 F CB -0.173 38.766 39.000 -0.101 0.000 1.114 1066 F HN 0.252 nan 8.300 nan 0.000 0.587 1067 W N -1.594 119.839 121.300 0.222 0.000 3.008 1067 W HA 0.144 4.798 4.660 -0.011 0.000 0.355 1067 W C -0.313 176.571 176.519 0.609 0.000 1.095 1067 W CA -0.173 57.413 57.345 0.403 0.000 1.738 1067 W CB 0.225 29.893 29.460 0.348 0.000 1.091 1067 W HN -0.190 nan 8.180 nan 0.000 0.574 1068 Y N 1.023 121.509 120.300 0.309 0.000 2.361 1068 Y HA 0.516 5.057 4.550 -0.016 0.000 0.332 1068 Y C 0.750 176.314 175.900 -0.561 0.000 1.101 1068 Y CA -2.010 56.109 58.100 0.032 0.000 1.137 1068 Y CB 0.510 38.994 38.460 0.040 0.000 1.207 1068 Y HN -0.242 nan 8.280 nan 0.000 0.463 1069 A N 5.579 127.908 122.820 -0.819 0.000 2.406 1069 A HA 0.301 4.614 4.320 -0.012 0.000 0.243 1069 A C -1.527 175.551 177.584 -0.842 0.000 1.082 1069 A CA -1.105 50.016 52.037 -1.527 0.000 0.786 1069 A CB -0.137 18.328 19.000 -0.892 0.000 1.029 1069 A HN 0.565 nan 8.150 nan 0.000 0.495 1070 P HA -0.200 nan 4.420 nan 0.000 0.218 1070 P C 1.238 178.371 177.300 -0.277 0.000 1.148 1070 P CA 1.633 64.484 63.100 -0.415 0.000 0.822 1070 P CB 0.016 31.527 31.700 -0.316 0.000 0.784 1071 E N -0.249 119.792 120.200 -0.265 0.000 2.153 1071 E HA -0.159 4.184 4.350 -0.012 0.000 0.194 1071 E C 1.732 178.259 176.600 -0.123 0.000 0.988 1071 E CA 1.296 57.610 56.400 -0.143 0.000 0.811 1071 E CB -1.580 28.099 29.700 -0.036 0.000 0.746 1071 E HN 0.229 nan 8.360 nan 0.000 0.466 1072 C N 1.198 120.388 119.300 -0.184 0.000 2.453 1072 C HA 0.024 4.477 4.460 -0.012 0.000 0.277 1072 C C 2.939 177.957 174.990 0.046 0.000 1.262 1072 C CA 0.435 59.393 59.018 -0.101 0.000 1.718 1072 C CB -1.129 26.444 27.740 -0.279 0.000 2.031 1072 C HN 0.353 nan 8.230 nan 0.000 0.480 1073 L N 0.560 121.774 121.223 -0.016 0.000 2.109 1073 L HA -0.093 4.240 4.340 -0.012 0.000 0.207 1073 L C 2.667 179.505 176.870 -0.054 0.000 1.086 1073 L CA 1.503 56.360 54.840 0.028 0.000 0.760 1073 L CB -0.586 41.439 42.059 -0.057 0.000 0.910 1073 L HN 0.386 nan 8.230 nan 0.000 0.437 1074 K N 0.069 120.372 120.400 -0.161 0.000 2.214 1074 K HA -0.003 4.310 4.320 -0.012 0.000 0.201 1074 K C 1.552 177.907 176.600 -0.409 0.000 1.049 1074 K CA 0.579 56.714 56.287 -0.254 0.000 0.978 1074 K CB 0.415 32.806 32.500 -0.181 0.000 0.842 1074 K HN 0.221 nan 8.250 nan 0.000 0.474 1075 E N -0.520 119.505 120.200 -0.292 0.000 2.476 1075 E HA 0.037 4.380 4.350 -0.012 0.000 0.199 1075 E C -0.785 175.700 176.600 -0.191 0.000 1.021 1075 E CA -0.169 56.075 56.400 -0.260 0.000 0.907 1075 E CB 0.295 29.924 29.700 -0.119 0.000 0.974 1075 E HN 0.286 nan 8.360 nan 0.000 0.489 1076 Y N 0.544 120.806 120.300 -0.064 0.000 3.491 1076 Y HA -0.305 4.244 4.550 -0.001 0.000 0.215 1076 Y C -0.275 175.568 175.900 -0.094 0.000 1.219 1076 Y CA 0.105 58.168 58.100 -0.061 0.000 1.485 1076 Y CB -1.741 36.679 38.460 -0.066 0.000 1.450 1076 Y HN -0.021 nan 8.280 nan 0.000 0.603 1077 K N 0.670 121.080 120.400 0.017 0.000 2.323 1077 K HA 0.506 4.819 4.320 -0.012 0.000 0.259 1077 K C -1.034 175.518 176.600 -0.080 0.000 0.947 1077 K CA -0.769 55.453 56.287 -0.108 0.000 0.819 1077 K CB 1.486 33.850 32.500 -0.225 0.000 1.109 1077 K HN 0.139 nan 8.250 nan 0.000 0.429 1078 F N 3.900 123.743 119.950 -0.178 0.000 2.325 1078 F HA 0.325 4.846 4.527 -0.010 0.000 0.369 1078 F C -0.797 174.898 175.800 -0.174 0.000 1.095 1078 F CA -0.560 57.370 58.000 -0.117 0.000 1.082 1078 F CB 0.440 39.399 39.000 -0.069 0.000 1.289 1078 F HN 0.475 nan 8.300 nan 0.000 0.462 1079 Y N 3.691 123.871 120.300 -0.201 0.000 2.326 1079 Y HA 0.103 4.644 4.550 -0.015 0.000 0.324 1079 Y C 0.853 176.710 175.900 -0.072 0.000 1.291 1079 Y CA -0.289 57.736 58.100 -0.127 0.000 1.348 1079 Y CB 0.471 38.876 38.460 -0.093 0.000 1.294 1079 Y HN 0.537 nan 8.280 nan 0.000 0.525 1080 Y N 0.544 120.958 120.300 0.190 0.000 2.151 1080 Y HA -0.319 4.224 4.550 -0.012 0.000 0.284 1080 Y C 2.308 178.342 175.900 0.223 0.000 1.166 1080 Y CA 1.681 59.796 58.100 0.024 0.000 1.163 1080 Y CB -1.002 37.382 38.460 -0.126 0.000 0.974 1080 Y HN 0.720 nan 8.280 nan 0.000 0.511 1081 A N -0.753 122.253 122.820 0.310 0.000 2.070 1081 A HA -0.181 4.132 4.320 -0.012 0.000 0.220 1081 A C 2.361 180.030 177.584 0.143 0.000 1.159 1081 A CA 1.803 53.944 52.037 0.175 0.000 0.656 1081 A CB -0.843 18.182 19.000 0.041 0.000 0.800 1081 A HN 0.434 nan 8.150 nan 0.000 0.453 1082 S N 0.222 115.921 115.700 -0.003 0.000 2.383 1082 S HA -0.132 4.330 4.470 -0.012 0.000 0.227 1082 S C 1.505 176.141 174.600 0.060 0.000 1.026 1082 S CA 1.204 59.229 58.200 -0.292 0.000 0.981 1082 S CB -0.338 62.086 63.200 -1.292 0.000 0.818 1082 S HN 0.596 nan 8.310 nan 0.000 0.472 1083 D N 1.192 121.844 120.400 0.420 0.000 2.178 1083 D HA -0.042 4.591 4.640 -0.012 0.000 0.201 1083 D C 1.954 178.686 176.300 0.719 0.000 0.980 1083 D CA 0.600 55.076 54.000 0.793 0.000 0.842 1083 D CB -0.256 41.186 40.800 1.070 0.000 0.948 1083 D HN 0.200 nan 8.370 nan 0.000 0.472 1084 V N 0.803 120.966 119.914 0.415 0.000 2.358 1084 V HA -0.188 3.925 4.120 -0.012 0.000 0.246 1084 V C 2.203 178.524 176.094 0.379 0.000 1.047 1084 V CA 1.134 63.492 62.300 0.096 0.000 1.035 1084 V CB -0.448 31.260 31.823 -0.192 0.000 0.658 1084 V HN 0.392 nan 8.190 nan 0.000 0.452 1085 W N 1.268 122.722 121.300 0.257 0.000 2.318 1085 W HA -0.236 4.417 4.660 -0.011 0.000 0.313 1085 W C 2.500 179.321 176.519 0.502 0.000 1.221 1085 W CA 2.299 59.870 57.345 0.377 0.000 1.266 1085 W CB -0.570 29.053 29.460 0.273 0.000 1.150 1085 W HN 0.336 nan 8.180 nan 0.000 0.496 1086 S N 0.691 116.900 115.700 0.848 0.000 2.382 1086 S HA -0.232 4.231 4.470 -0.012 0.000 0.228 1086 S C 1.532 176.537 174.600 0.675 0.000 1.027 1086 S CA 1.556 60.254 58.200 0.830 0.000 0.991 1086 S CB -1.092 62.600 63.200 0.821 0.000 0.823 1086 S HN 0.352 nan 8.310 nan 0.000 0.469 1087 F N 2.823 123.079 119.950 0.510 0.000 2.126 1087 F HA -0.063 4.457 4.527 -0.013 0.000 0.299 1087 F C 2.226 178.198 175.800 0.285 0.000 1.096 1087 F CA 1.304 59.549 58.000 0.409 0.000 1.255 1087 F CB -1.052 38.234 39.000 0.477 0.000 0.997 1087 F HN 0.196 nan 8.300 nan 0.000 0.479 1088 G N 0.153 108.960 108.800 0.011 0.000 2.440 1088 G HA2 -0.224 3.729 3.960 -0.012 0.000 0.218 1088 G HA3 -0.224 3.729 3.960 -0.012 0.000 0.218 1088 G C 1.726 176.700 174.900 0.124 0.000 1.154 1088 G CA 1.343 46.258 45.100 -0.307 0.000 0.767 1088 G HN 0.368 nan 8.290 nan 0.000 0.552 1089 V N 0.908 121.113 119.914 0.485 0.000 2.343 1089 V HA -0.178 3.935 4.120 -0.012 0.000 0.247 1089 V C 3.118 179.434 176.094 0.370 0.000 1.051 1089 V CA 2.302 64.851 62.300 0.415 0.000 1.036 1089 V CB -1.060 30.879 31.823 0.193 0.000 0.654 1089 V HN 0.373 nan 8.190 nan 0.000 0.451 1090 T N 0.569 115.326 114.554 0.338 0.000 2.746 1090 T HA -0.188 4.155 4.350 -0.012 0.000 0.267 1090 T C 1.901 176.635 174.700 0.056 0.000 1.039 1090 T CA 1.774 64.033 62.100 0.265 0.000 1.142 1090 T CB -0.350 68.665 68.868 0.246 0.000 0.866 1090 T HN 0.286 nan 8.240 nan 0.000 0.444 1091 L N 0.470 121.563 121.223 -0.218 0.000 2.046 1091 L HA -0.042 4.291 4.340 -0.012 0.000 0.208 1091 L C 2.116 178.968 176.870 -0.030 0.000 1.077 1091 L CA 1.669 56.359 54.840 -0.250 0.000 0.747 1091 L CB -0.938 40.797 42.059 -0.540 0.000 0.896 1091 L HN 0.353 nan 8.230 nan 0.000 0.432 1092 Y N 0.517 120.810 120.300 -0.011 0.000 2.165 1092 Y HA -0.289 4.257 4.550 -0.008 0.000 0.286 1092 Y C 2.366 178.305 175.900 0.066 0.000 1.155 1092 Y CA 2.264 60.418 58.100 0.089 0.000 1.164 1092 Y CB -0.157 38.450 38.460 0.246 0.000 0.978 1092 Y HN 0.385 nan 8.280 nan 0.000 0.513 1093 E N -0.311 119.992 120.200 0.172 0.000 2.077 1093 E HA -0.213 4.130 4.350 -0.012 0.000 0.193 1093 E C 2.008 178.595 176.600 -0.023 0.000 0.989 1093 E CA 1.295 57.756 56.400 0.102 0.000 0.800 1093 E CB -0.249 29.614 29.700 0.272 0.000 0.746 1093 E HN 0.357 nan 8.360 nan 0.000 0.452 1094 L N 0.691 121.904 121.223 -0.017 0.000 2.012 1094 L HA -0.201 4.132 4.340 -0.012 0.000 0.210 1094 L C 2.194 178.924 176.870 -0.234 0.000 1.073 1094 L CA 1.421 56.220 54.840 -0.068 0.000 0.748 1094 L CB -0.617 41.445 42.059 0.005 0.000 0.891 1094 L HN 0.221 nan 8.230 nan 0.000 0.431 1095 L N -0.632 120.464 121.223 -0.211 0.000 2.291 1095 L HA -0.068 4.265 4.340 -0.012 0.000 0.214 1095 L C 2.018 178.781 176.870 -0.179 0.000 1.120 1095 L CA 1.728 56.435 54.840 -0.222 0.000 0.799 1095 L CB -1.481 40.482 42.059 -0.159 0.000 0.925 1095 L HN 0.509 nan 8.230 nan 0.000 0.446 1096 T N -5.323 109.083 114.554 -0.246 0.000 3.144 1096 T HA 0.023 4.365 4.350 -0.012 0.000 0.249 1096 T C 0.782 175.529 174.700 0.078 0.000 1.089 1096 T CA -0.313 61.709 62.100 -0.131 0.000 0.989 1096 T CB -0.367 68.297 68.868 -0.341 0.000 0.992 1096 T HN 0.373 nan 8.240 nan 0.000 0.540 1097 H N -0.624 118.415 119.070 -0.051 0.000 2.820 1097 H HA -0.178 4.371 4.556 -0.012 0.000 0.295 1097 H C 0.681 176.024 175.328 0.025 0.000 1.187 1097 H CA 0.457 56.510 56.048 0.009 0.000 1.144 1097 H CB -2.344 27.417 29.762 -0.001 0.000 1.354 1097 H HN 0.623 nan 8.280 nan 0.000 0.395 1098 C N 0.310 119.661 119.300 0.085 0.000 4.274 1098 C HA -0.208 4.245 4.460 -0.012 0.000 0.297 1098 C C 1.056 176.102 174.990 0.094 0.000 1.446 1098 C CA 0.944 60.024 59.018 0.104 0.000 2.016 1098 C CB -1.761 26.051 27.740 0.119 0.000 1.273 1098 C HN 0.739 nan 8.230 nan 0.000 0.782 1099 D N 0.599 121.042 120.400 0.072 0.000 2.412 1099 D HA 0.227 4.859 4.640 -0.012 0.000 0.257 1099 D C 1.339 177.671 176.300 0.054 0.000 1.217 1099 D CA 0.973 55.002 54.000 0.049 0.000 0.897 1099 D CB 0.976 41.790 40.800 0.023 0.000 1.132 1099 D HN 0.637 nan 8.370 nan 0.000 0.493 1100 S N 2.212 117.944 115.700 0.053 0.000 2.383 1100 S HA -0.241 4.222 4.470 -0.012 0.000 0.229 1100 S C 1.910 176.532 174.600 0.036 0.000 1.030 1100 S CA 1.253 59.487 58.200 0.057 0.000 1.002 1100 S CB -0.581 62.648 63.200 0.049 0.000 0.829 1100 S HN 0.498 nan 8.310 nan 0.000 0.467 1101 S N 1.232 116.944 115.700 0.019 0.000 2.474 1101 S HA -0.023 4.440 4.470 -0.012 0.000 0.235 1101 S C 1.573 176.173 174.600 0.001 0.000 0.997 1101 S CA 0.588 58.790 58.200 0.003 0.000 0.949 1101 S CB -0.497 62.700 63.200 -0.005 0.000 0.766 1101 S HN 0.727 nan 8.310 nan 0.000 0.517 1102 Q N 1.636 121.449 119.800 0.022 0.000 2.194 1102 Q HA 0.242 4.575 4.340 -0.012 0.000 0.214 1102 Q C 0.267 176.342 176.000 0.125 0.000 0.838 1102 Q CA -0.073 55.761 55.803 0.051 0.000 0.972 1102 Q CB 0.835 29.589 28.738 0.026 0.000 1.131 1102 Q HN 0.704 nan 8.270 nan 0.000 0.498 1103 S N 0.316 116.066 115.700 0.084 0.000 2.584 1103 S HA 0.122 4.585 4.470 -0.012 0.000 0.270 1103 S C -1.915 172.676 174.600 -0.017 0.000 1.346 1103 S CA -1.062 57.209 58.200 0.119 0.000 1.018 1103 S CB 0.831 64.103 63.200 0.120 0.000 0.899 1103 S HN -0.145 nan 8.310 nan 0.000 0.542 1104 P HA -0.028 nan 4.420 nan 0.000 0.215 1104 P C -1.541 175.535 177.300 -0.373 0.000 1.157 1104 P CA 1.416 64.293 63.100 -0.371 0.000 0.874 1104 P CB -1.241 30.079 31.700 -0.632 0.000 0.790 1105 P HA -0.126 nan 4.420 nan 0.000 0.215 1105 P C 1.545 178.591 177.300 -0.424 0.000 1.153 1105 P CA 1.896 64.653 63.100 -0.571 0.000 0.853 1105 P CB -0.740 30.924 31.700 -0.059 0.000 0.788 1106 T N -0.024 114.403 114.554 -0.212 0.000 2.708 1106 T HA -0.132 4.210 4.350 -0.012 0.000 0.266 1106 T C 1.696 176.270 174.700 -0.211 0.000 1.037 1106 T CA 1.289 63.297 62.100 -0.154 0.000 1.146 1106 T CB -0.523 68.299 68.868 -0.076 0.000 0.865 1106 T HN 0.083 nan 8.240 nan 0.000 0.435 1107 K N 0.704 120.929 120.400 -0.292 0.000 2.063 1107 K HA 0.005 4.318 4.320 -0.012 0.000 0.208 1107 K C 2.005 178.340 176.600 -0.443 0.000 1.048 1107 K CA 1.386 57.436 56.287 -0.395 0.000 0.928 1107 K CB -0.743 31.417 32.500 -0.567 0.000 0.713 1107 K HN 0.439 nan 8.250 nan 0.000 0.442 1108 F N 0.876 120.605 119.950 -0.370 0.000 2.234 1108 F HA -0.017 4.503 4.527 -0.012 0.000 0.296 1108 F C 2.269 177.919 175.800 -0.250 0.000 1.089 1108 F CA 0.356 58.162 58.000 -0.323 0.000 1.343 1108 F CB -0.258 38.495 39.000 -0.411 0.000 1.040 1108 F HN -0.133 nan 8.300 nan 0.000 0.498 1109 L N -0.062 121.059 121.223 -0.169 0.000 2.131 1109 L HA -0.197 4.135 4.340 -0.012 0.000 0.210 1109 L C 2.124 178.978 176.870 -0.026 0.000 1.092 1109 L CA 1.258 56.059 54.840 -0.065 0.000 0.759 1109 L CB -0.597 41.411 42.059 -0.085 0.000 0.903 1109 L HN 0.168 nan 8.230 nan 0.000 0.435 1110 E N 0.087 120.250 120.200 -0.062 0.000 2.160 1110 E HA -0.225 4.117 4.350 -0.012 0.000 0.195 1110 E C 2.144 178.734 176.600 -0.017 0.000 0.991 1110 E CA 1.139 57.512 56.400 -0.045 0.000 0.810 1110 E CB -0.027 29.629 29.700 -0.073 0.000 0.742 1110 E HN 0.518 nan 8.360 nan 0.000 0.466 1111 L N -0.499 120.725 121.223 0.001 0.000 2.357 1111 L HA 0.084 4.417 4.340 -0.012 0.000 0.211 1111 L C 2.073 178.978 176.870 0.059 0.000 1.075 1111 L CA 0.338 55.197 54.840 0.033 0.000 0.830 1111 L CB 0.134 42.227 42.059 0.057 0.000 0.996 1111 L HN 0.085 nan 8.230 nan 0.000 0.467 1112 I N -0.845 119.775 120.570 0.082 0.000 3.081 1112 I HA 0.226 4.389 4.170 -0.012 0.000 0.274 1112 I C 1.131 177.293 176.117 0.075 0.000 1.178 1112 I CA 0.427 61.783 61.300 0.094 0.000 1.460 1112 I CB 0.088 38.178 38.000 0.149 0.000 1.137 1112 I HN 0.287 nan 8.210 nan 0.000 0.443 1113 G N 2.240 111.079 108.800 0.066 0.000 2.795 1113 G HA2 -0.228 3.725 3.960 -0.012 0.000 0.664 1113 G HA3 -0.228 3.725 3.960 -0.012 0.000 0.664 1113 G C -0.325 174.622 174.900 0.078 0.000 1.381 1113 G CA -0.333 44.801 45.100 0.056 0.000 0.853 1113 G HN 0.396 nan 8.290 nan 0.000 0.545 1114 I N -1.112 119.498 120.570 0.066 0.000 2.533 1114 I HA 0.738 4.901 4.170 -0.012 0.000 0.284 1114 I C 0.560 176.715 176.117 0.063 0.000 1.109 1114 I CA 0.680 62.025 61.300 0.075 0.000 1.412 1114 I CB 0.893 38.931 38.000 0.063 0.000 1.396 1114 I HN 1.946 nan 8.210 nan 0.000 0.543 1115 A N 4.609 127.471 122.820 0.069 0.000 2.588 1115 A HA 0.568 4.881 4.320 -0.012 0.000 0.290 1115 A C -0.758 176.854 177.584 0.047 0.000 1.136 1115 A CA -0.934 51.134 52.037 0.052 0.000 0.681 1115 A CB 0.758 19.789 19.000 0.052 0.000 1.282 1115 A HN 0.786 nan 8.150 nan 0.000 0.421 1116 Q N -0.282 119.539 119.800 0.035 0.000 2.524 1116 Q HA 0.279 4.612 4.340 -0.012 0.000 0.246 1116 Q C 1.549 177.563 176.000 0.024 0.000 1.063 1116 Q CA 0.554 56.374 55.803 0.028 0.000 0.945 1116 Q CB 0.482 29.234 28.738 0.023 0.000 1.292 1116 Q HN 0.977 nan 8.270 nan 0.000 0.518 1117 G N 0.567 109.376 108.800 0.016 0.000 2.446 1117 G HA2 -0.396 3.557 3.960 -0.012 0.000 0.217 1117 G HA3 -0.396 3.557 3.960 -0.012 0.000 0.217 1117 G C 1.538 176.440 174.900 0.003 0.000 1.168 1117 G CA 1.309 46.410 45.100 0.002 0.000 0.771 1117 G HN 0.715 nan 8.290 nan 0.000 0.551 1118 Q N -0.264 119.545 119.800 0.015 0.000 2.050 1118 Q HA 0.026 4.359 4.340 -0.012 0.000 0.202 1118 Q C 2.446 178.455 176.000 0.016 0.000 0.980 1118 Q CA 2.289 58.105 55.803 0.022 0.000 0.840 1118 Q CB -0.573 28.180 28.738 0.026 0.000 0.898 1118 Q HN 0.522 nan 8.270 nan 0.000 0.424 1119 M N 0.709 120.319 119.600 0.017 0.000 2.117 1119 M HA -0.077 4.396 4.480 -0.012 0.000 0.262 1119 M C 2.136 178.448 176.300 0.020 0.000 1.065 1119 M CA 2.427 57.738 55.300 0.018 0.000 1.114 1119 M CB -0.545 32.069 32.600 0.024 0.000 1.361 1119 M HN 0.463 nan 8.290 nan 0.000 0.408 1120 T N -0.312 114.255 114.554 0.021 0.000 2.708 1120 T HA -0.118 4.224 4.350 -0.012 0.000 0.266 1120 T C 1.839 176.530 174.700 -0.016 0.000 1.037 1120 T CA 1.851 63.966 62.100 0.025 0.000 1.146 1120 T CB -0.518 68.363 68.868 0.022 0.000 0.865 1120 T HN 0.240 nan 8.240 nan 0.000 0.435 1121 V N 1.617 121.509 119.914 -0.037 0.000 2.427 1121 V HA -0.131 3.982 4.120 -0.012 0.000 0.248 1121 V C 3.031 179.103 176.094 -0.038 0.000 1.051 1121 V CA 1.935 64.205 62.300 -0.051 0.000 1.048 1121 V CB -1.252 30.564 31.823 -0.012 0.000 0.666 1121 V HN 0.583 nan 8.190 nan 0.000 0.456 1122 L N -0.247 120.966 121.223 -0.017 0.000 2.017 1122 L HA -0.148 4.185 4.340 -0.012 0.000 0.208 1122 L C 2.601 179.461 176.870 -0.016 0.000 1.073 1122 L CA 2.744 57.573 54.840 -0.018 0.000 0.745 1122 L CB -1.461 40.594 42.059 -0.007 0.000 0.894 1122 L HN 0.297 nan 8.230 nan 0.000 0.432 1123 R N -0.901 119.599 120.500 0.000 0.000 2.081 1123 R HA -0.077 4.255 4.340 -0.012 0.000 0.235 1123 R C 2.306 178.610 176.300 0.006 0.000 1.131 1123 R CA 1.305 57.414 56.100 0.015 0.000 0.960 1123 R CB -0.551 29.773 30.300 0.040 0.000 0.856 1123 R HN 0.567 nan 8.270 nan 0.000 0.436 1124 L N 0.774 121.984 121.223 -0.022 0.000 2.017 1124 L HA -0.154 4.179 4.340 -0.012 0.000 0.208 1124 L C 1.924 178.733 176.870 -0.102 0.000 1.073 1124 L CA 1.973 56.757 54.840 -0.093 0.000 0.745 1124 L CB -0.727 41.229 42.059 -0.172 0.000 0.894 1124 L HN 0.090 nan 8.230 nan 0.000 0.432 1125 T N -0.697 113.803 114.554 -0.089 0.000 2.684 1125 T HA -0.257 4.085 4.350 -0.012 0.000 0.267 1125 T C 1.729 176.398 174.700 -0.052 0.000 1.036 1125 T CA 1.687 63.733 62.100 -0.090 0.000 1.148 1125 T CB -0.237 68.578 68.868 -0.087 0.000 0.863 1125 T HN 0.513 nan 8.240 nan 0.000 0.436 1126 E N 0.684 120.867 120.200 -0.028 0.000 2.058 1126 E HA -0.143 4.200 4.350 -0.012 0.000 0.194 1126 E C 2.185 178.794 176.600 0.016 0.000 0.997 1126 E CA 1.051 57.448 56.400 -0.006 0.000 0.801 1126 E CB -0.269 29.433 29.700 0.002 0.000 0.746 1126 E HN 0.439 nan 8.360 nan 0.000 0.450 1127 L N 0.504 121.746 121.223 0.031 0.000 2.012 1127 L HA -0.243 4.090 4.340 -0.012 0.000 0.210 1127 L C 2.657 179.577 176.870 0.082 0.000 1.073 1127 L CA 1.123 56.005 54.840 0.071 0.000 0.748 1127 L CB -0.457 41.675 42.059 0.123 0.000 0.891 1127 L HN 0.269 nan 8.230 nan 0.000 0.431 1128 L N -0.786 120.474 121.223 0.062 0.000 2.056 1128 L HA -0.169 4.163 4.340 -0.012 0.000 0.207 1128 L C 2.518 179.441 176.870 0.088 0.000 1.078 1128 L CA 1.183 56.084 54.840 0.102 0.000 0.749 1128 L CB -0.543 41.547 42.059 0.050 0.000 0.901 1128 L HN 0.275 nan 8.230 nan 0.000 0.433 1129 E N 0.234 120.452 120.200 0.031 0.000 2.204 1129 E HA -0.181 4.162 4.350 -0.012 0.000 0.195 1129 E C 2.031 178.658 176.600 0.044 0.000 0.990 1129 E CA 0.770 57.185 56.400 0.026 0.000 0.821 1129 E CB 0.007 29.703 29.700 -0.008 0.000 0.750 1129 E HN 0.431 nan 8.360 nan 0.000 0.477 1130 R N -0.558 119.971 120.500 0.048 0.000 2.313 1130 R HA 0.045 4.378 4.340 -0.012 0.000 0.199 1130 R C 1.035 177.374 176.300 0.065 0.000 0.958 1130 R CA 0.509 56.639 56.100 0.050 0.000 1.047 1130 R CB 0.467 30.792 30.300 0.042 0.000 0.955 1130 R HN 0.233 nan 8.270 nan 0.000 0.481 1131 G N 1.000 109.852 108.800 0.087 0.000 2.141 1131 G HA2 -0.211 3.742 3.960 -0.012 0.000 0.231 1131 G HA3 -0.211 3.742 3.960 -0.012 0.000 0.231 1131 G C -0.292 174.666 174.900 0.096 0.000 0.984 1131 G CA -0.472 44.688 45.100 0.100 0.000 0.660 1131 G HN 0.231 nan 8.290 nan 0.000 0.525 1132 E N 0.844 121.101 120.200 0.095 0.000 2.376 1132 E HA 0.426 4.769 4.350 -0.012 0.000 0.266 1132 E C 0.623 177.263 176.600 0.066 0.000 1.009 1132 E CA 0.287 56.735 56.400 0.081 0.000 0.902 1132 E CB 0.814 30.574 29.700 0.100 0.000 0.972 1132 E HN 0.344 nan 8.360 nan 0.000 0.439 1133 R N 1.748 122.246 120.500 -0.003 0.000 2.771 1133 R HA 0.419 4.752 4.340 -0.012 0.000 0.274 1133 R C -0.030 176.135 176.300 -0.225 0.000 0.987 1133 R CA -1.083 54.936 56.100 -0.135 0.000 0.908 1133 R CB 1.042 31.336 30.300 -0.011 0.000 1.213 1133 R HN 0.412 nan 8.270 nan 0.000 0.468 1134 L N 3.867 124.784 121.223 -0.509 0.000 2.543 1134 L HA 0.082 4.414 4.340 -0.012 0.000 0.285 1134 L C -1.512 175.355 176.870 -0.005 0.000 1.236 1134 L CA -0.890 53.642 54.840 -0.514 0.000 0.871 1134 L CB 0.006 41.454 42.059 -1.017 0.000 1.121 1134 L HN 0.255 nan 8.230 nan 0.000 0.501 1135 P HA 0.076 nan 4.420 nan 0.000 0.274 1135 P C -0.858 176.478 177.300 0.060 0.000 1.246 1135 P CA -0.696 62.448 63.100 0.073 0.000 0.795 1135 P CB 0.578 32.276 31.700 -0.004 0.000 1.006 1136 R N 2.037 122.227 120.500 -0.517 0.000 2.421 1136 R HA 0.179 4.512 4.340 -0.012 0.000 0.305 1136 R C -1.936 174.208 176.300 -0.260 0.000 1.039 1136 R CA -1.162 54.465 56.100 -0.789 0.000 1.003 1136 R CB -0.683 28.922 30.300 -1.158 0.000 0.959 1136 R HN 0.353 nan 8.270 nan 0.000 0.427 1137 P HA -0.050 nan 4.420 nan 0.000 0.266 1137 P C -0.965 176.255 177.300 -0.133 0.000 1.195 1137 P CA -0.132 62.884 63.100 -0.140 0.000 0.768 1137 P CB 0.490 32.079 31.700 -0.185 0.000 0.838 1138 D N 2.571 122.909 120.400 -0.103 0.000 2.533 1138 D HA -0.081 4.552 4.640 -0.012 0.000 0.236 1138 D C 0.502 176.755 176.300 -0.078 0.000 1.137 1138 D CA 0.783 54.731 54.000 -0.087 0.000 0.867 1138 D CB 0.137 40.895 40.800 -0.070 0.000 1.170 1138 D HN 0.351 nan 8.370 nan 0.000 0.474 1139 K N 0.472 120.824 120.400 -0.080 0.000 3.500 1139 K HA -0.214 4.099 4.320 -0.012 0.000 0.313 1139 K C -0.097 176.443 176.600 -0.101 0.000 1.338 1139 K CA 0.718 56.961 56.287 -0.075 0.000 0.963 1139 K CB -2.296 30.172 32.500 -0.053 0.000 1.267 1139 K HN 0.514 nan 8.250 nan 0.000 0.448 1140 C N 2.433 121.664 119.300 -0.115 0.000 2.482 1140 C HA 0.316 4.769 4.460 -0.012 0.000 0.378 1140 C C -1.894 173.016 174.990 -0.134 0.000 1.284 1140 C CA -1.869 57.071 59.018 -0.130 0.000 1.826 1140 C CB -0.332 27.343 27.740 -0.108 0.000 2.473 1140 C HN 0.141 nan 8.230 nan 0.000 0.562 1141 P HA 0.119 nan 4.420 nan 0.000 0.267 1141 P C 0.395 177.661 177.300 -0.056 0.000 1.200 1141 P CA 0.439 63.469 63.100 -0.117 0.000 0.772 1141 P CB 0.542 32.116 31.700 -0.210 0.000 0.855 1142 A N 3.349 126.152 122.820 -0.028 0.000 1.908 1142 A HA -0.242 4.071 4.320 -0.012 0.000 0.218 1142 A C 1.908 179.423 177.584 -0.115 0.000 1.181 1142 A CA 1.970 53.950 52.037 -0.095 0.000 0.627 1142 A CB -1.132 17.861 19.000 -0.011 0.000 0.818 1142 A HN 0.744 nan 8.150 nan 0.000 0.445 1143 E N -0.219 120.029 120.200 0.080 0.000 2.204 1143 E HA -0.098 4.245 4.350 -0.012 0.000 0.194 1143 E C 1.635 178.290 176.600 0.091 0.000 0.989 1143 E CA 1.432 57.930 56.400 0.163 0.000 0.824 1143 E CB -0.464 29.347 29.700 0.184 0.000 0.756 1143 E HN 0.331 nan 8.360 nan 0.000 0.477 1144 V N 0.607 120.546 119.914 0.042 0.000 2.379 1144 V HA -0.229 3.884 4.120 -0.012 0.000 0.245 1144 V C 2.173 178.256 176.094 -0.018 0.000 1.044 1144 V CA 1.776 64.081 62.300 0.009 0.000 1.036 1144 V CB -0.841 30.962 31.823 -0.034 0.000 0.664 1144 V HN 0.326 nan 8.190 nan 0.000 0.453 1145 Y N 0.654 120.848 120.300 -0.176 0.000 2.224 1145 Y HA -0.313 4.230 4.550 -0.013 0.000 0.289 1145 Y C 2.644 178.423 175.900 -0.202 0.000 1.146 1145 Y CA 2.146 60.120 58.100 -0.209 0.000 1.182 1145 Y CB -0.208 38.116 38.460 -0.226 0.000 0.983 1145 Y HN 0.379 nan 8.280 nan 0.000 0.524 1146 H N -1.263 117.743 119.070 -0.105 0.000 2.387 1146 H HA -0.200 4.348 4.556 -0.013 0.000 0.299 1146 H C 1.992 177.187 175.328 -0.223 0.000 1.090 1146 H CA 1.091 57.033 56.048 -0.177 0.000 1.332 1146 H CB -0.091 29.637 29.762 -0.057 0.000 1.386 1146 H HN 0.308 nan 8.280 nan 0.000 0.516 1147 L N 0.600 121.785 121.223 -0.063 0.000 2.012 1147 L HA -0.203 4.130 4.340 -0.012 0.000 0.210 1147 L C 2.081 178.761 176.870 -0.318 0.000 1.073 1147 L CA 1.625 56.395 54.840 -0.117 0.000 0.748 1147 L CB -0.563 41.473 42.059 -0.037 0.000 0.891 1147 L HN 0.291 nan 8.230 nan 0.000 0.431 1148 M N -0.783 118.511 119.600 -0.511 0.000 2.073 1148 M HA -0.287 4.186 4.480 -0.012 0.000 0.258 1148 M C 2.219 177.711 176.300 -1.345 0.000 1.070 1148 M CA 2.048 56.694 55.300 -1.089 0.000 1.103 1148 M CB -0.505 31.379 32.600 -1.194 0.000 1.321 1148 M HN 0.166 nan 8.290 nan 0.000 0.405 1149 K N -0.213 119.683 120.400 -0.840 0.000 2.147 1149 K HA -0.150 4.163 4.320 -0.012 0.000 0.205 1149 K C 1.702 178.162 176.600 -0.235 0.000 1.049 1149 K CA 1.298 57.336 56.287 -0.416 0.000 0.936 1149 K CB -0.343 31.987 32.500 -0.283 0.000 0.722 1149 K HN 0.240 nan 8.250 nan 0.000 0.446 1150 N N 0.771 119.329 118.700 -0.237 0.000 2.188 1150 N HA -0.112 4.621 4.740 -0.012 0.000 0.184 1150 N C 1.385 176.829 175.510 -0.111 0.000 1.018 1150 N CA 1.015 53.996 53.050 -0.115 0.000 0.858 1150 N CB -0.140 38.294 38.487 -0.088 0.000 0.989 1150 N HN 0.112 nan 8.380 nan 0.000 0.426 1151 C N -0.543 118.599 119.300 -0.263 0.000 2.432 1151 C HA 0.000 4.453 4.460 -0.012 0.000 0.282 1151 C C 0.997 175.915 174.990 -0.121 0.000 1.388 1151 C CA -0.020 58.875 59.018 -0.206 0.000 1.777 1151 C CB -1.294 26.263 27.740 -0.305 0.000 1.882 1151 C HN 0.576 nan 8.230 nan 0.000 0.520 1152 W N 1.427 122.537 121.300 -0.316 0.000 3.151 1152 W HA 0.320 4.975 4.660 -0.008 0.000 0.424 1152 W C 0.321 176.791 176.519 -0.081 0.000 1.012 1152 W CA -0.881 56.078 57.345 -0.643 0.000 2.018 1152 W CB -1.022 27.881 29.460 -0.928 0.000 1.087 1152 W HN 0.339 nan 8.180 nan 0.000 0.740 1153 E N 0.124 120.481 120.200 0.261 0.000 2.452 1153 E HA -0.012 4.331 4.350 -0.012 0.000 0.261 1153 E C 1.249 178.080 176.600 0.386 0.000 0.987 1153 E CA 0.552 57.125 56.400 0.287 0.000 0.926 1153 E CB 1.352 31.212 29.700 0.267 0.000 0.934 1153 E HN -0.040 nan 8.360 nan 0.000 0.452 1154 T N 1.873 116.611 114.554 0.306 0.000 2.746 1154 T HA -0.201 4.142 4.350 -0.012 0.000 0.267 1154 T C 0.790 175.520 174.700 0.049 0.000 1.039 1154 T CA 1.323 63.553 62.100 0.216 0.000 1.142 1154 T CB 0.011 68.958 68.868 0.131 0.000 0.866 1154 T HN 0.311 nan 8.240 nan 0.000 0.444 1155 E N 1.233 121.413 120.200 -0.033 0.000 2.180 1155 E HA 0.473 4.815 4.350 -0.012 0.000 0.283 1155 E C 0.936 177.398 176.600 -0.231 0.000 1.061 1155 E CA -0.014 56.227 56.400 -0.265 0.000 0.861 1155 E CB 0.662 29.980 29.700 -0.637 0.000 1.056 1155 E HN 0.179 nan 8.360 nan 0.000 0.407 1156 A N 3.800 126.468 122.820 -0.255 0.000 1.917 1156 A HA -0.243 4.070 4.320 -0.012 0.000 0.219 1156 A C 2.028 179.500 177.584 -0.187 0.000 1.182 1156 A CA 2.177 54.074 52.037 -0.233 0.000 0.633 1156 A CB -0.942 17.758 19.000 -0.500 0.000 0.819 1156 A HN 0.748 nan 8.150 nan 0.000 0.448 1157 S N -1.513 114.023 115.700 -0.273 0.000 2.507 1157 S HA -0.021 4.442 4.470 -0.012 0.000 0.235 1157 S C 1.200 175.870 174.600 0.116 0.000 0.988 1157 S CA 0.926 59.049 58.200 -0.128 0.000 0.944 1157 S CB -0.545 62.556 63.200 -0.165 0.000 0.762 1157 S HN 0.342 nan 8.310 nan 0.000 0.526 1158 F N 1.835 121.769 119.950 -0.026 0.000 2.776 1158 F HA 0.420 4.941 4.527 -0.011 0.000 0.300 1158 F C 1.371 177.168 175.800 -0.005 0.000 1.116 1158 F CA -1.062 56.933 58.000 -0.009 0.000 1.375 1158 F CB -0.586 38.415 39.000 0.002 0.000 1.109 1158 F HN 0.090 nan 8.300 nan 0.000 0.585 1159 R N 1.456 122.056 120.500 0.168 0.000 2.582 1159 R HA 0.229 4.562 4.340 -0.012 0.000 0.271 1159 R C -2.144 174.179 176.300 0.039 0.000 1.078 1159 R CA -1.525 54.629 56.100 0.090 0.000 1.127 1159 R CB -0.377 29.975 30.300 0.088 0.000 1.038 1159 R HN -0.099 nan 8.270 nan 0.000 0.500 1160 P HA 0.017 nan 4.420 nan 0.000 0.274 1160 P C -0.434 176.819 177.300 -0.080 0.000 1.237 1160 P CA -0.374 62.706 63.100 -0.034 0.000 0.793 1160 P CB 0.636 32.305 31.700 -0.050 0.000 0.977 1161 T N -1.883 112.640 114.554 -0.051 0.000 2.882 1161 T HA 0.242 4.584 4.350 -0.012 0.000 0.287 1161 T C 1.042 175.678 174.700 -0.107 0.000 1.014 1161 T CA -0.286 61.786 62.100 -0.047 0.000 1.049 1161 T CB 0.043 68.934 68.868 0.039 0.000 1.001 1161 T HN 0.079 nan 8.240 nan 0.000 0.525 1162 F N 0.250 120.209 119.950 0.015 0.000 2.171 1162 F HA 0.050 4.570 4.527 -0.011 0.000 0.300 1162 F C 2.610 178.368 175.800 -0.070 0.000 1.090 1162 F CA 1.500 59.446 58.000 -0.090 0.000 1.293 1162 F CB -0.600 38.308 39.000 -0.153 0.000 1.013 1162 F HN 0.843 nan 8.300 nan 0.000 0.486 1163 E N 0.156 120.444 120.200 0.146 0.000 2.085 1163 E HA -0.291 4.052 4.350 -0.012 0.000 0.194 1163 E C 2.156 178.789 176.600 0.054 0.000 0.994 1163 E CA 1.482 57.934 56.400 0.087 0.000 0.801 1163 E CB -0.197 29.547 29.700 0.073 0.000 0.743 1163 E HN 0.199 nan 8.360 nan 0.000 0.453 1164 N N 0.315 119.036 118.700 0.035 0.000 2.216 1164 N HA -0.093 4.639 4.740 -0.012 0.000 0.183 1164 N C 1.858 177.374 175.510 0.011 0.000 1.017 1164 N CA 0.735 53.796 53.050 0.019 0.000 0.861 1164 N CB -0.149 38.343 38.487 0.007 0.000 0.986 1164 N HN 0.212 nan 8.380 nan 0.000 0.428 1165 L N 0.222 121.441 121.223 -0.006 0.000 2.131 1165 L HA -0.121 4.211 4.340 -0.012 0.000 0.210 1165 L C 2.114 178.987 176.870 0.006 0.000 1.092 1165 L CA 0.601 55.429 54.840 -0.019 0.000 0.759 1165 L CB -0.317 41.678 42.059 -0.106 0.000 0.903 1165 L HN 0.188 nan 8.230 nan 0.000 0.435 1166 I N 0.277 120.858 120.570 0.018 0.000 2.069 1166 I HA -0.238 3.925 4.170 -0.012 0.000 0.237 1166 I C -0.234 175.903 176.117 0.034 0.000 1.053 1166 I CA 1.654 62.968 61.300 0.023 0.000 1.311 1166 I CB -1.675 36.346 38.000 0.034 0.000 1.030 1166 I HN 0.235 nan 8.210 nan 0.000 0.398 1167 P HA -0.117 nan 4.420 nan 0.000 0.221 1167 P C 1.893 179.221 177.300 0.046 0.000 1.150 1167 P CA 1.588 64.712 63.100 0.040 0.000 0.800 1167 P CB -0.079 31.641 31.700 0.034 0.000 0.787 1168 I N -0.602 119.994 120.570 0.043 0.000 2.179 1168 I HA -0.231 3.932 4.170 -0.012 0.000 0.242 1168 I C 2.589 178.754 176.117 0.079 0.000 1.088 1168 I CA 1.379 62.711 61.300 0.053 0.000 1.357 1168 I CB -0.657 37.370 38.000 0.046 0.000 1.051 1168 I HN -0.139 nan 8.210 nan 0.000 0.409 1169 L N 0.424 121.698 121.223 0.085 0.000 2.093 1169 L HA -0.203 4.130 4.340 -0.012 0.000 0.208 1169 L C 2.599 179.546 176.870 0.128 0.000 1.085 1169 L CA 1.218 56.128 54.840 0.115 0.000 0.755 1169 L CB -0.461 41.664 42.059 0.110 0.000 0.904 1169 L HN 0.192 nan 8.230 nan 0.000 0.435 1170 K N -0.387 120.072 120.400 0.098 0.000 2.032 1170 K HA -0.187 4.125 4.320 -0.012 0.000 0.209 1170 K C 2.010 178.691 176.600 0.134 0.000 1.048 1170 K CA 1.958 58.316 56.287 0.119 0.000 0.927 1170 K CB -0.058 32.489 32.500 0.079 0.000 0.712 1170 K HN 0.209 nan 8.250 nan 0.000 0.441 1171 T N 0.871 115.479 114.554 0.090 0.000 2.674 1171 T HA -0.139 4.204 4.350 -0.012 0.000 0.265 1171 T C 1.853 176.587 174.700 0.058 0.000 1.039 1171 T CA 1.815 63.949 62.100 0.057 0.000 1.150 1171 T CB -0.305 68.587 68.868 0.040 0.000 0.864 1171 T HN 0.281 nan 8.240 nan 0.000 0.427 1172 V N 0.448 120.429 119.914 0.111 0.000 2.515 1172 V HA -0.134 3.979 4.120 -0.012 0.000 0.250 1172 V C 2.275 178.507 176.094 0.230 0.000 1.058 1172 V CA 2.188 64.592 62.300 0.173 0.000 1.064 1172 V CB -1.237 30.737 31.823 0.252 0.000 0.675 1172 V HN 0.523 nan 8.190 nan 0.000 0.461 1173 H N 1.484 120.623 119.070 0.115 0.000 2.319 1173 H HA -0.146 4.403 4.556 -0.012 0.000 0.299 1173 H C 2.158 177.521 175.328 0.059 0.000 1.092 1173 H CA 2.545 58.647 56.048 0.090 0.000 1.302 1173 H CB -0.290 29.499 29.762 0.045 0.000 1.373 1173 H HN 0.578 nan 8.280 nan 0.000 0.497 1174 E N 0.164 120.263 120.200 -0.169 0.000 2.106 1174 E HA -0.169 4.173 4.350 -0.012 0.000 0.192 1174 E C 2.223 178.696 176.600 -0.210 0.000 0.984 1174 E CA 0.976 57.231 56.400 -0.241 0.000 0.806 1174 E CB -0.016 29.640 29.700 -0.074 0.000 0.750 1174 E HN 0.504 nan 8.360 nan 0.000 0.458 1175 K N 0.422 120.706 120.400 -0.193 0.000 2.002 1175 K HA -0.180 4.132 4.320 -0.012 0.000 0.209 1175 K C 1.479 177.837 176.600 -0.403 0.000 1.048 1175 K CA 1.428 57.516 56.287 -0.332 0.000 0.930 1175 K CB -0.099 32.114 32.500 -0.478 0.000 0.714 1175 K HN 0.121 nan 8.250 nan 0.000 0.438 1176 Y N 0.828 121.079 120.300 -0.083 0.000 2.511 1176 Y HA 0.054 4.597 4.550 -0.012 0.000 0.279 1176 Y C 2.309 178.146 175.900 -0.104 0.000 1.157 1176 Y CA 0.418 58.477 58.100 -0.068 0.000 1.300 1176 Y CB -0.008 38.431 38.460 -0.034 0.000 1.052 1176 Y HN 0.271 nan 8.280 nan 0.000 0.529 1177 Q N 0.009 119.746 119.800 -0.106 0.000 2.049 1177 Q HA 0.137 4.470 4.340 -0.012 0.000 0.198 1177 Q C 0.843 176.790 176.000 -0.090 0.000 0.971 1177 Q CA 1.097 56.807 55.803 -0.155 0.000 0.833 1177 Q CB 0.128 28.657 28.738 -0.349 0.000 0.896 1177 Q HN 0.457 nan 8.270 nan 0.000 0.434 1178 G N 0.000 108.738 108.800 -0.103 0.000 5.446 1178 G HA2 0.000 3.953 3.960 -0.012 0.000 0.244 1178 G HA3 0.000 3.953 3.960 -0.012 0.000 0.244 1178 G CA 0.000 45.056 45.100 -0.074 0.000 0.502 1178 G HN 0.000 nan 8.290 nan 0.000 0.925