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 3cpc_1_B DATA FIRST_RESID 820 DATA SEQUENCE LPYDASKWEF PRDRLKLGKP LGXXXXXQVI EADAFGIDKT ATCRTVAVKM DATA SEQUENCE LXXXATHSEH RALMSELKIL IHIGHHLNVV NLLGACTKPG GPLMVITEFC DATA SEQUENCE KFGNLSTYLR SKRNEFVPYK XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXDF LTLEHLICYS FQVAKGMEFL DATA SEQUENCE ASRKCIHRDL AARNILLSEK NVVKICDFGX XXXXXXXXXX XXXXXXXLPL DATA SEQUENCE KWMAPETIFD RVYTIQSDVW SFGVLLWEIF SLGASPYPGV KIDEEFCRRL DATA SEQUENCE KEGTRMRAPD YTTPEMYQTM LDCWHGEPSQ RPTFSELVEH LGNLLQ 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 820 L HA 0.000 nan 4.340 nan 0.000 0.249 820 L C 0.000 176.902 176.870 0.053 0.000 1.165 820 L CA 0.000 54.847 54.840 0.012 0.000 0.813 820 L CB 0.000 42.053 42.059 -0.009 0.000 0.961 821 P HA 0.450 nan 4.420 nan 0.000 0.284 821 P C -1.919 175.500 177.300 0.198 0.000 1.287 821 P CA -0.579 62.593 63.100 0.121 0.000 0.824 821 P CB 1.248 33.006 31.700 0.098 0.000 1.180 822 Y N -0.217 120.127 120.300 0.073 0.000 2.346 822 Y HA 0.321 4.923 4.550 0.086 0.000 0.332 822 Y C -1.140 174.845 175.900 0.141 0.000 0.985 822 Y CA -0.811 57.352 58.100 0.106 0.000 1.112 822 Y CB 1.451 39.951 38.460 0.067 0.000 1.170 822 Y HN 0.241 nan 8.280 nan 0.000 0.447 823 D N 4.938 125.156 120.400 -0.304 0.000 2.396 823 D HA 0.352 5.043 4.640 0.086 0.000 0.225 823 D C 0.477 176.502 176.300 -0.458 0.000 1.121 823 D CA 0.374 54.227 54.000 -0.245 0.000 0.853 823 D CB 1.882 42.621 40.800 -0.102 0.000 1.043 823 D HN 0.850 nan 8.370 nan 0.000 0.500 824 A N 3.022 125.673 122.820 -0.281 0.000 1.968 824 A HA -0.119 4.252 4.320 0.086 0.000 0.217 824 A C 2.117 179.660 177.584 -0.069 0.000 1.169 824 A CA 1.119 53.090 52.037 -0.111 0.000 0.638 824 A CB -0.148 18.915 19.000 0.105 0.000 0.812 824 A HN 0.531 nan 8.150 nan 0.000 0.446 825 S N -0.780 114.866 115.700 -0.090 0.000 2.399 825 S HA -0.171 4.351 4.470 0.086 0.000 0.231 825 S C 2.013 176.523 174.600 -0.150 0.000 1.022 825 S CA 1.940 60.086 58.200 -0.090 0.000 0.983 825 S CB -0.217 62.933 63.200 -0.084 0.000 0.803 825 S HN 0.645 nan 8.310 nan 0.000 0.480 826 K N -1.642 118.606 120.400 -0.253 0.000 2.244 826 K HA 0.081 4.453 4.320 0.086 0.000 0.200 826 K C 1.413 177.723 176.600 -0.483 0.000 1.052 826 K CA 0.500 56.510 56.287 -0.461 0.000 0.980 826 K CB -0.048 32.037 32.500 -0.691 0.000 0.838 826 K HN 0.485 nan 8.250 nan 0.000 0.481 827 W N 1.241 122.455 121.300 -0.144 0.000 2.842 827 W HA 0.178 4.890 4.660 0.086 0.000 0.267 827 W C 0.178 176.742 176.519 0.075 0.000 1.219 827 W CA -0.758 56.542 57.345 -0.075 0.000 1.458 827 W CB 0.565 29.925 29.460 -0.167 0.000 1.006 827 W HN -0.023 nan 8.180 nan 0.000 0.603 828 E N 1.328 121.701 120.200 0.289 0.000 2.384 828 E HA 0.101 4.503 4.350 0.086 0.000 0.266 828 E C -1.268 175.518 176.600 0.311 0.000 1.012 828 E CA 0.067 56.666 56.400 0.332 0.000 0.901 828 E CB 0.211 30.068 29.700 0.261 0.000 0.967 828 E HN -0.058 nan 8.360 nan 0.000 0.435 829 F N 5.706 125.732 119.950 0.126 0.000 2.539 829 F HA 0.486 5.065 4.527 0.087 0.000 0.318 829 F C -2.401 173.434 175.800 0.058 0.000 1.135 829 F CA -2.717 55.327 58.000 0.073 0.000 0.915 829 F CB 1.687 40.733 39.000 0.077 0.000 1.176 829 F HN 0.399 nan 8.300 nan 0.000 0.440 830 P HA 0.221 nan 4.420 nan 0.000 0.268 830 P C 0.183 177.247 177.300 -0.393 0.000 1.204 830 P CA 0.086 62.947 63.100 -0.400 0.000 0.768 830 P CB 0.735 32.196 31.700 -0.398 0.000 0.842 831 R N 2.123 122.541 120.500 -0.136 0.000 2.115 831 R HA -0.101 4.290 4.340 0.086 0.000 0.226 831 R C 1.199 177.480 176.300 -0.032 0.000 1.100 831 R CA 1.491 57.569 56.100 -0.036 0.000 0.980 831 R CB -0.297 30.004 30.300 0.002 0.000 0.875 831 R HN 0.614 nan 8.270 nan 0.000 0.445 832 D N -0.123 120.240 120.400 -0.061 0.000 2.363 832 D HA -0.108 4.584 4.640 0.086 0.000 0.220 832 D C 1.049 177.348 176.300 -0.001 0.000 0.994 832 D CA 0.563 54.548 54.000 -0.024 0.000 0.890 832 D CB -0.091 40.696 40.800 -0.022 0.000 0.906 832 D HN 0.069 nan 8.370 nan 0.000 0.530 833 R N -0.749 119.720 120.500 -0.052 0.000 2.388 833 R HA 0.315 4.707 4.340 0.086 0.000 0.247 833 R C -0.439 175.994 176.300 0.222 0.000 0.931 833 R CA -0.344 55.796 56.100 0.066 0.000 1.082 833 R CB 0.315 30.540 30.300 -0.124 0.000 1.135 833 R HN 0.056 nan 8.270 nan 0.000 0.525 834 L N 0.979 122.307 121.223 0.175 0.000 2.342 834 L HA 0.310 4.701 4.340 0.086 0.000 0.276 834 L C -0.932 176.007 176.870 0.115 0.000 0.997 834 L CA -0.461 54.517 54.840 0.230 0.000 0.838 834 L CB 1.428 43.654 42.059 0.279 0.000 1.224 834 L HN -0.210 nan 8.230 nan 0.000 0.416 835 K N 5.881 126.335 120.400 0.090 0.000 2.292 835 K HA 0.467 4.838 4.320 0.086 0.000 0.270 835 K C -1.024 175.587 176.600 0.018 0.000 1.062 835 K CA -0.553 55.760 56.287 0.042 0.000 0.916 835 K CB 0.567 33.084 32.500 0.028 0.000 1.166 835 K HN 0.626 nan 8.250 nan 0.000 0.458 836 L N 3.518 124.748 121.223 0.012 0.000 2.416 836 L HA 0.252 4.643 4.340 0.086 0.000 0.272 836 L C 1.016 177.874 176.870 -0.021 0.000 1.161 836 L CA -0.152 54.685 54.840 -0.005 0.000 0.845 836 L CB 1.015 43.075 42.059 0.002 0.000 1.119 836 L HN 0.866 nan 8.230 nan 0.000 0.464 837 G N 2.462 111.237 108.800 -0.042 0.000 3.356 837 G HA2 0.335 4.347 3.960 0.086 0.000 0.178 837 G HA3 0.335 4.347 3.960 0.086 0.000 0.178 837 G C -0.842 174.034 174.900 -0.041 0.000 1.175 837 G CA -0.556 44.515 45.100 -0.049 0.000 0.840 837 G HN 0.619 nan 8.290 nan 0.000 0.658 838 K N 1.687 122.057 120.400 -0.050 0.000 2.234 838 K HA 0.472 4.843 4.320 0.086 0.000 0.282 838 K C -2.587 174.005 176.600 -0.014 0.000 1.039 838 K CA -1.380 54.892 56.287 -0.025 0.000 0.928 838 K CB 1.681 34.170 32.500 -0.018 0.000 1.039 838 K HN 0.119 nan 8.250 nan 0.000 0.470 839 P HA -0.051 nan 4.420 nan 0.000 0.267 839 P C -0.247 177.093 177.300 0.068 0.000 1.200 839 P CA -0.059 63.061 63.100 0.035 0.000 0.772 839 P CB 0.627 32.348 31.700 0.036 0.000 0.855 840 L N 0.546 121.837 121.223 0.114 0.000 2.701 840 L HA 0.416 4.807 4.340 0.086 0.000 0.238 840 L C 1.293 178.309 176.870 0.243 0.000 1.106 840 L CA 0.337 55.295 54.840 0.196 0.000 0.898 840 L CB 0.181 42.402 42.059 0.270 0.000 1.188 840 L HN 0.545 nan 8.230 nan 0.000 0.508 848 V N 5.538 125.486 119.914 0.056 0.000 2.407 848 V HA 0.579 4.750 4.120 0.086 0.000 0.278 848 V C 0.139 176.261 176.094 0.046 0.000 1.037 848 V CA -0.164 62.154 62.300 0.030 0.000 0.900 848 V CB 1.179 33.006 31.823 0.007 0.000 0.983 848 V HN 0.658 nan 8.190 nan 0.000 0.459 849 I N 3.039 123.617 120.570 0.013 0.000 2.689 849 I HA 0.425 4.647 4.170 0.086 0.000 0.299 849 I C -0.057 176.033 176.117 -0.045 0.000 1.059 849 I CA -0.596 60.702 61.300 -0.003 0.000 1.055 849 I CB 2.599 40.595 38.000 -0.007 0.000 1.243 849 I HN 0.621 nan 8.210 nan 0.000 0.425 850 E N 4.066 124.206 120.200 -0.100 0.000 2.259 850 E HA 0.671 5.073 4.350 0.086 0.000 0.281 850 E C -1.167 175.319 176.600 -0.189 0.000 1.027 850 E CA -0.388 55.861 56.400 -0.252 0.000 0.838 850 E CB 1.327 30.792 29.700 -0.392 0.000 1.066 850 E HN 0.669 nan 8.360 nan 0.000 0.401 851 A N 4.195 126.899 122.820 -0.192 0.000 2.556 851 A HA 0.401 4.773 4.320 0.086 0.000 0.294 851 A C -1.465 176.066 177.584 -0.089 0.000 1.091 851 A CA -0.912 51.065 52.037 -0.101 0.000 0.704 851 A CB 1.518 20.498 19.000 -0.033 0.000 1.300 851 A HN 0.622 nan 8.150 nan 0.000 0.406 852 D N 1.388 121.769 120.400 -0.032 0.000 2.280 852 D HA 0.543 5.235 4.640 0.086 0.000 0.243 852 D C -0.129 176.222 176.300 0.085 0.000 1.129 852 D CA 0.528 54.534 54.000 0.010 0.000 0.848 852 D CB 1.673 42.482 40.800 0.015 0.000 1.107 852 D HN 0.729 nan 8.370 nan 0.000 0.471 853 A N 2.716 125.593 122.820 0.095 0.000 2.287 853 A HA 0.426 4.797 4.320 0.086 0.000 0.317 853 A C -0.818 176.928 177.584 0.271 0.000 1.220 853 A CA -0.753 51.395 52.037 0.185 0.000 0.835 853 A CB 0.337 19.318 19.000 -0.031 0.000 1.180 853 A HN 0.429 nan 8.150 nan 0.000 0.500 854 F N 3.398 123.491 119.950 0.239 0.000 2.421 854 F HA 0.503 5.082 4.527 0.086 0.000 0.358 854 F C 1.116 177.075 175.800 0.265 0.000 1.115 854 F CA -0.008 58.099 58.000 0.179 0.000 1.160 854 F CB 0.521 39.586 39.000 0.110 0.000 1.123 854 F HN 1.190 nan 8.300 nan 0.000 0.508 855 G N 6.110 114.796 108.800 -0.191 0.000 2.246 855 G HA2 -0.343 3.669 3.960 0.086 0.000 0.273 855 G HA3 -0.343 3.669 3.960 0.086 0.000 0.273 855 G C 0.931 175.802 174.900 -0.048 0.000 1.055 855 G CA 0.496 45.411 45.100 -0.309 0.000 0.851 855 G HN 0.863 nan 8.290 nan 0.000 0.500 856 I N -0.093 120.441 120.570 -0.059 0.000 2.928 856 I HA 0.121 4.343 4.170 0.086 0.000 0.266 856 I C 1.240 177.275 176.117 -0.138 0.000 1.234 856 I CA 1.326 62.478 61.300 -0.247 0.000 1.483 856 I CB 0.083 37.700 38.000 -0.638 0.000 1.097 856 I HN 0.552 nan 8.210 nan 0.000 0.455 857 D N -1.943 118.402 120.400 -0.093 0.000 2.585 857 D HA 0.179 4.870 4.640 0.086 0.000 0.254 857 D C 0.478 176.739 176.300 -0.065 0.000 1.067 857 D CA -0.712 53.242 54.000 -0.076 0.000 1.090 857 D CB 0.571 41.332 40.800 -0.065 0.000 1.408 857 D HN -0.249 nan 8.370 nan 0.000 0.554 858 K N -1.165 119.197 120.400 -0.063 0.000 2.442 858 K HA -0.043 4.328 4.320 0.086 0.000 0.198 858 K C 1.448 178.025 176.600 -0.039 0.000 1.042 858 K CA 1.331 57.585 56.287 -0.055 0.000 0.958 858 K CB -0.306 32.159 32.500 -0.058 0.000 0.766 858 K HN 0.651 nan 8.250 nan 0.000 0.474 859 T N -2.040 112.496 114.554 -0.030 0.000 3.085 859 T HA 0.093 4.495 4.350 0.086 0.000 0.263 859 T C 1.150 175.852 174.700 0.004 0.000 1.127 859 T CA 0.484 62.578 62.100 -0.010 0.000 1.103 859 T CB -0.134 68.732 68.868 -0.003 0.000 0.921 859 T HN 0.173 nan 8.240 nan 0.000 0.510 860 A N 1.130 123.942 122.820 -0.013 0.000 2.799 860 A HA -0.142 4.229 4.320 0.086 0.000 0.287 860 A C 0.831 178.470 177.584 0.092 0.000 1.484 860 A CA 1.172 53.205 52.037 -0.007 0.000 0.813 860 A CB -2.706 16.301 19.000 0.012 0.000 1.009 860 A HN 1.176 nan 8.150 nan 0.000 0.545 861 T N -3.395 111.209 114.554 0.083 0.000 2.889 861 T HA 0.607 5.008 4.350 0.086 0.000 0.278 861 T C 0.495 175.298 174.700 0.172 0.000 0.995 861 T CA -0.305 61.871 62.100 0.128 0.000 0.966 861 T CB 1.461 70.371 68.868 0.071 0.000 1.237 861 T HN 1.437 nan 8.240 nan 0.000 0.591 862 C N 0.909 120.301 119.300 0.153 0.000 2.388 862 C HA 0.778 5.289 4.460 0.086 0.000 0.362 862 C C 0.202 175.240 174.990 0.080 0.000 1.266 862 C CA -0.496 58.609 59.018 0.144 0.000 2.028 862 C CB -0.524 27.280 27.740 0.107 0.000 2.440 862 C HN 1.015 nan 8.230 nan 0.000 0.547 863 R N 3.372 123.911 120.500 0.065 0.000 2.621 863 R HA 0.427 4.818 4.340 0.086 0.000 0.284 863 R C -0.792 175.515 176.300 0.012 0.000 0.998 863 R CA -0.249 55.870 56.100 0.031 0.000 0.895 863 R CB 1.601 31.907 30.300 0.010 0.000 1.195 863 R HN 0.778 nan 8.270 nan 0.000 0.450 864 T N 3.846 118.404 114.554 0.007 0.000 2.814 864 T HA 0.314 4.716 4.350 0.086 0.000 0.297 864 T C 0.100 174.796 174.700 -0.006 0.000 0.956 864 T CA -0.391 61.679 62.100 -0.050 0.000 1.123 864 T CB 0.687 69.513 68.868 -0.070 0.000 0.902 864 T HN 0.409 nan 8.240 nan 0.000 0.528 865 V N 0.174 120.046 119.914 -0.070 0.000 3.126 865 V HA 1.018 5.190 4.120 0.086 0.000 0.314 865 V C -0.362 175.709 176.094 -0.039 0.000 1.138 865 V CA -1.644 60.650 62.300 -0.011 0.000 1.034 865 V CB 1.668 33.460 31.823 -0.051 0.000 1.075 865 V HN 0.963 nan 8.190 nan 0.000 0.442 866 A N 1.378 124.225 122.820 0.045 0.000 2.324 866 A HA 0.885 5.256 4.320 0.086 0.000 0.330 866 A C -0.694 176.880 177.584 -0.017 0.000 1.165 866 A CA -0.667 51.390 52.037 0.033 0.000 0.813 866 A CB 1.498 20.563 19.000 0.108 0.000 1.197 866 A HN 1.475 nan 8.150 nan 0.000 0.484 867 V N 2.437 122.335 119.914 -0.026 0.000 2.525 867 V HA 0.389 4.560 4.120 0.086 0.000 0.299 867 V C -0.081 175.995 176.094 -0.031 0.000 1.034 867 V CA -0.725 61.559 62.300 -0.026 0.000 0.863 867 V CB 1.518 33.335 31.823 -0.010 0.000 0.999 867 V HN 0.929 nan 8.190 nan 0.000 0.423 868 K N 6.565 126.938 120.400 -0.046 0.000 2.211 868 K HA 0.824 5.196 4.320 0.086 0.000 0.275 868 K C -0.514 176.061 176.600 -0.042 0.000 1.024 868 K CA -0.458 55.800 56.287 -0.048 0.000 0.887 868 K CB 1.020 33.476 32.500 -0.074 0.000 1.084 868 K HN 0.874 nan 8.250 nan 0.000 0.463 869 M N 2.529 122.112 119.600 -0.028 0.000 2.683 869 M HA 0.408 4.939 4.480 0.086 0.000 0.274 869 M C -1.409 174.881 176.300 -0.016 0.000 1.272 869 M CA -1.118 54.167 55.300 -0.025 0.000 0.833 869 M CB 1.176 33.771 32.600 -0.009 0.000 1.708 869 M HN 0.312 nan 8.290 nan 0.000 0.463 875 T N 1.760 116.363 114.554 0.082 0.000 2.904 875 T HA 0.334 4.736 4.350 0.086 0.000 0.290 875 T C 1.253 176.059 174.700 0.178 0.000 1.018 875 T CA 0.209 62.386 62.100 0.130 0.000 1.075 875 T CB 0.429 69.347 68.868 0.082 0.000 0.986 875 T HN 0.633 nan 8.240 nan 0.000 0.523 876 H N 1.068 120.146 119.070 0.012 0.000 2.421 876 H HA -0.046 4.562 4.556 0.086 0.000 0.298 876 H C 2.509 177.874 175.328 0.060 0.000 1.087 876 H CA 1.755 57.816 56.048 0.021 0.000 1.330 876 H CB -0.261 29.489 29.762 -0.020 0.000 1.388 876 H HN 0.618 nan 8.280 nan 0.000 0.526 877 S N 0.163 115.957 115.700 0.156 0.000 2.402 877 S HA -0.134 4.387 4.470 0.086 0.000 0.229 877 S C 1.840 176.475 174.600 0.059 0.000 1.021 877 S CA 1.117 59.369 58.200 0.086 0.000 0.974 877 S CB 0.020 63.252 63.200 0.053 0.000 0.800 877 S HN 0.502 nan 8.310 nan 0.000 0.484 878 E N 0.362 120.602 120.200 0.066 0.000 2.072 878 E HA -0.145 4.257 4.350 0.086 0.000 0.190 878 E C 2.147 178.763 176.600 0.027 0.000 0.982 878 E CA 1.081 57.503 56.400 0.036 0.000 0.803 878 E CB -0.344 29.378 29.700 0.038 0.000 0.755 878 E HN 0.663 nan 8.360 nan 0.000 0.453 879 H N 1.453 120.496 119.070 -0.045 0.000 2.353 879 H HA -0.038 4.570 4.556 0.086 0.000 0.300 879 H C 2.021 177.304 175.328 -0.075 0.000 1.090 879 H CA 1.504 57.502 56.048 -0.084 0.000 1.327 879 H CB 0.248 29.917 29.762 -0.154 0.000 1.383 879 H HN 0.020 nan 8.280 nan 0.000 0.508 880 R N -0.021 120.519 120.500 0.068 0.000 2.092 880 R HA -0.042 4.349 4.340 0.086 0.000 0.231 880 R C 2.574 178.840 176.300 -0.057 0.000 1.119 880 R CA 0.888 56.996 56.100 0.013 0.000 0.970 880 R CB -0.151 30.183 30.300 0.056 0.000 0.864 880 R HN 0.288 nan 8.270 nan 0.000 0.440 881 A N 1.032 123.821 122.820 -0.050 0.000 1.930 881 A HA -0.135 4.237 4.320 0.086 0.000 0.217 881 A C 2.018 179.540 177.584 -0.104 0.000 1.175 881 A CA 0.945 52.941 52.037 -0.067 0.000 0.627 881 A CB -0.301 18.670 19.000 -0.048 0.000 0.815 881 A HN 0.207 nan 8.150 nan 0.000 0.443 882 L N -1.238 119.902 121.223 -0.139 0.000 2.156 882 L HA -0.017 4.374 4.340 0.086 0.000 0.208 882 L C 2.279 179.023 176.870 -0.211 0.000 1.095 882 L CA 1.544 56.281 54.840 -0.172 0.000 0.770 882 L CB -0.443 41.502 42.059 -0.190 0.000 0.914 882 L HN 0.257 nan 8.230 nan 0.000 0.439 883 M N -1.245 118.199 119.600 -0.261 0.000 2.132 883 M HA -0.128 4.403 4.480 0.086 0.000 0.263 883 M C 2.351 178.560 176.300 -0.153 0.000 1.065 883 M CA 1.409 56.564 55.300 -0.241 0.000 1.122 883 M CB -0.997 31.455 32.600 -0.247 0.000 1.365 883 M HN 0.253 nan 8.290 nan 0.000 0.411 884 S N 0.038 115.667 115.700 -0.119 0.000 2.382 884 S HA -0.172 4.350 4.470 0.086 0.000 0.228 884 S C 1.798 176.340 174.600 -0.097 0.000 1.027 884 S CA 1.281 59.426 58.200 -0.091 0.000 0.991 884 S CB -0.251 62.903 63.200 -0.077 0.000 0.823 884 S HN 0.487 nan 8.310 nan 0.000 0.469 885 E N 0.566 120.699 120.200 -0.111 0.000 2.110 885 E HA -0.158 4.244 4.350 0.086 0.000 0.193 885 E C 1.979 178.506 176.600 -0.121 0.000 0.988 885 E CA 0.803 57.135 56.400 -0.114 0.000 0.804 885 E CB -0.117 29.512 29.700 -0.119 0.000 0.745 885 E HN 0.338 nan 8.360 nan 0.000 0.458 886 L N 1.136 122.278 121.223 -0.136 0.000 2.027 886 L HA -0.119 4.272 4.340 0.086 0.000 0.206 886 L C 1.830 178.620 176.870 -0.133 0.000 1.074 886 L CA 1.849 56.597 54.840 -0.153 0.000 0.745 886 L CB -0.220 41.739 42.059 -0.165 0.000 0.898 886 L HN -0.083 nan 8.230 nan 0.000 0.433 887 K N -0.407 119.942 120.400 -0.084 0.000 2.097 887 K HA -0.083 4.289 4.320 0.086 0.000 0.205 887 K C 2.078 178.670 176.600 -0.014 0.000 1.050 887 K CA 1.755 58.023 56.287 -0.032 0.000 0.938 887 K CB -0.251 32.240 32.500 -0.015 0.000 0.718 887 K HN 0.386 nan 8.250 nan 0.000 0.442 888 I N 1.007 121.557 120.570 -0.033 0.000 2.315 888 I HA -0.261 3.960 4.170 0.086 0.000 0.248 888 I C 2.096 178.230 176.117 0.028 0.000 1.117 888 I CA 1.028 62.334 61.300 0.012 0.000 1.404 888 I CB -0.183 37.800 38.000 -0.027 0.000 1.071 888 I HN 0.096 nan 8.210 nan 0.000 0.419 889 L N 0.339 121.532 121.223 -0.051 0.000 2.131 889 L HA -0.217 4.175 4.340 0.086 0.000 0.210 889 L C 2.434 179.247 176.870 -0.094 0.000 1.092 889 L CA 1.431 56.222 54.840 -0.080 0.000 0.759 889 L CB -0.318 41.651 42.059 -0.150 0.000 0.903 889 L HN 0.230 nan 8.230 nan 0.000 0.435 890 I N -1.307 119.186 120.570 -0.128 0.000 2.233 890 I HA -0.303 3.918 4.170 0.086 0.000 0.243 890 I C 2.580 178.757 176.117 0.100 0.000 1.093 890 I CA 1.189 62.449 61.300 -0.067 0.000 1.380 890 I CB -0.409 37.538 38.000 -0.089 0.000 1.067 890 I HN 0.267 nan 8.210 nan 0.000 0.413 891 H N 1.420 120.496 119.070 0.010 0.000 2.352 891 H HA -0.158 4.449 4.556 0.086 0.000 0.299 891 H C 2.105 177.444 175.328 0.018 0.000 1.097 891 H CA 1.962 58.021 56.048 0.019 0.000 1.311 891 H CB -0.147 29.609 29.762 -0.010 0.000 1.377 891 H HN 0.240 nan 8.280 nan 0.000 0.504 892 I N -0.059 120.464 120.570 -0.079 0.000 2.226 892 I HA -0.065 4.157 4.170 0.086 0.000 0.245 892 I C 1.687 177.841 176.117 0.062 0.000 1.100 892 I CA 0.829 62.060 61.300 -0.115 0.000 1.374 892 I CB -0.659 37.351 38.000 0.016 0.000 1.057 892 I HN 0.665 nan 8.210 nan 0.000 0.413 893 G N -0.094 108.793 108.800 0.145 0.000 2.693 893 G HA2 -0.326 3.685 3.960 0.086 0.000 0.226 893 G HA3 -0.326 3.685 3.960 0.086 0.000 0.226 893 G C -0.349 174.740 174.900 0.314 0.000 1.354 893 G CA 0.043 45.295 45.100 0.253 0.000 0.873 893 G HN 0.570 nan 8.290 nan 0.000 0.562 894 H N 0.713 119.889 119.070 0.178 0.000 2.610 894 H HA 0.712 5.320 4.556 0.087 0.000 0.336 894 H C 0.106 175.363 175.328 -0.119 0.000 1.087 894 H CA 0.385 56.469 56.048 0.060 0.000 1.405 894 H CB 0.644 30.419 29.762 0.022 0.000 1.460 894 H HN 0.789 nan 8.280 nan 0.000 0.538 895 H N 4.492 122.969 119.070 -0.989 0.000 3.012 895 H HA 0.059 4.667 4.556 0.086 0.000 0.367 895 H C -0.022 174.772 175.328 -0.891 0.000 1.211 895 H CA -0.712 54.659 56.048 -1.129 0.000 1.139 895 H CB 1.725 30.803 29.762 -1.141 0.000 1.838 895 H HN 0.680 nan 8.280 nan 0.000 0.550 896 L N 3.472 124.153 121.223 -0.903 0.000 2.141 896 L HA -0.019 4.373 4.340 0.086 0.000 0.209 896 L C 0.498 177.288 176.870 -0.134 0.000 1.094 896 L CA 1.871 56.477 54.840 -0.390 0.000 0.763 896 L CB -0.317 41.549 42.059 -0.321 0.000 0.908 896 L HN 0.578 nan 8.230 nan 0.000 0.437 897 N N -1.596 117.139 118.700 0.059 0.000 2.276 897 N HA 0.174 4.965 4.740 0.086 0.000 0.212 897 N C -1.062 174.477 175.510 0.049 0.000 1.127 897 N CA -0.199 52.904 53.050 0.088 0.000 0.834 897 N CB 0.836 39.385 38.487 0.103 0.000 1.014 897 N HN 0.051 nan 8.380 nan 0.000 0.491 898 V N 1.008 120.941 119.914 0.031 0.000 2.531 898 V HA 0.187 4.359 4.120 0.086 0.000 0.301 898 V C 0.077 176.172 176.094 0.001 0.000 1.034 898 V CA -1.044 61.265 62.300 0.015 0.000 0.865 898 V CB 2.225 34.075 31.823 0.044 0.000 0.995 898 V HN -0.161 nan 8.190 nan 0.000 0.424 899 V N 5.850 125.763 119.914 -0.002 0.000 2.539 899 V HA 0.018 4.189 4.120 0.086 0.000 0.300 899 V C 0.534 176.630 176.094 0.003 0.000 1.019 899 V CA 0.522 62.813 62.300 -0.014 0.000 1.160 899 V CB 0.047 31.844 31.823 -0.045 0.000 0.901 899 V HN 0.998 nan 8.190 nan 0.000 0.481 900 N N 5.672 124.389 118.700 0.029 0.000 2.444 900 N HA 0.389 5.180 4.740 0.086 0.000 0.271 900 N C -0.534 175.006 175.510 0.050 0.000 1.069 900 N CA -0.737 52.359 53.050 0.077 0.000 0.965 900 N CB 1.399 39.985 38.487 0.164 0.000 1.092 900 N HN 0.657 nan 8.380 nan 0.000 0.476 901 L N 3.315 124.555 121.223 0.029 0.000 2.416 901 L HA 0.124 4.516 4.340 0.086 0.000 0.272 901 L C 0.188 177.123 176.870 0.108 0.000 1.161 901 L CA 0.535 55.349 54.840 -0.043 0.000 0.845 901 L CB 0.434 42.331 42.059 -0.270 0.000 1.119 901 L HN 0.677 nan 8.230 nan 0.000 0.464 902 L N 4.282 125.560 121.223 0.091 0.000 2.609 902 L HA 0.547 4.939 4.340 0.086 0.000 0.230 902 L C 0.866 177.879 176.870 0.239 0.000 1.064 902 L CA 0.350 55.281 54.840 0.152 0.000 0.873 902 L CB 0.183 42.229 42.059 -0.021 0.000 1.139 902 L HN 0.850 nan 8.230 nan 0.000 0.490 903 G N -0.401 108.509 108.800 0.184 0.000 2.320 903 G HA2 0.608 4.620 3.960 0.086 0.000 0.296 903 G HA3 0.608 4.620 3.960 0.086 0.000 0.296 903 G C -2.213 172.783 174.900 0.161 0.000 1.306 903 G CA 0.088 45.353 45.100 0.275 0.000 0.836 903 G HN 0.084 nan 8.290 nan 0.000 0.517 904 A N -1.676 121.303 122.820 0.265 0.000 2.606 904 A HA 0.678 5.049 4.320 0.086 0.000 0.293 904 A C -0.991 176.735 177.584 0.238 0.000 1.082 904 A CA -0.238 51.917 52.037 0.196 0.000 0.685 904 A CB 1.161 20.258 19.000 0.162 0.000 1.284 904 A HN 1.758 nan 8.150 nan 0.000 0.408 905 C N 1.990 121.373 119.300 0.138 0.000 2.294 905 C HA 0.608 5.120 4.460 0.086 0.000 0.319 905 C C 1.521 176.530 174.990 0.032 0.000 1.164 905 C CA 0.248 59.334 59.018 0.114 0.000 1.497 905 C CB -0.438 27.366 27.740 0.107 0.000 2.061 905 C HN 0.990 nan 8.230 nan 0.000 0.438 906 T N -1.143 113.420 114.554 0.015 0.000 2.964 906 T HA 0.091 4.493 4.350 0.086 0.000 0.249 906 T C 0.632 175.328 174.700 -0.008 0.000 1.000 906 T CA -0.109 61.951 62.100 -0.067 0.000 0.992 906 T CB 0.045 68.741 68.868 -0.287 0.000 1.087 906 T HN 0.734 nan 8.240 nan 0.000 0.489 907 K N 2.569 122.989 120.400 0.034 0.000 2.380 907 K HA 0.371 4.743 4.320 0.086 0.000 0.267 907 K C -2.732 173.881 176.600 0.021 0.000 0.990 907 K CA -1.337 54.972 56.287 0.036 0.000 0.946 907 K CB -0.490 32.042 32.500 0.053 0.000 0.937 907 K HN 0.029 nan 8.250 nan 0.000 0.491 908 P HA 0.119 nan 4.420 nan 0.000 0.272 908 P C 0.302 177.605 177.300 0.004 0.000 1.223 908 P CA 0.220 63.322 63.100 0.004 0.000 0.784 908 P CB 0.817 32.516 31.700 -0.001 0.000 0.923 909 G N -0.663 108.138 108.800 0.000 0.000 2.205 909 G HA2 0.213 4.225 3.960 0.086 0.000 0.180 909 G HA3 0.213 4.225 3.960 0.086 0.000 0.180 909 G C 0.164 175.065 174.900 0.003 0.000 1.004 909 G CA -0.195 44.905 45.100 0.001 0.000 0.670 909 G HN 0.979 nan 8.290 nan 0.000 0.496 910 G N -0.901 107.902 108.800 0.005 0.000 2.506 910 G HA2 0.703 4.714 3.960 0.086 0.000 0.292 910 G HA3 0.703 4.714 3.960 0.086 0.000 0.292 910 G C -3.115 171.794 174.900 0.014 0.000 1.425 910 G CA -0.105 45.001 45.100 0.010 0.000 0.788 910 G HN 0.288 nan 8.290 nan 0.000 0.490 911 P HA 0.367 nan 4.420 nan 0.000 0.270 911 P C -0.249 177.064 177.300 0.022 0.000 1.223 911 P CA -0.593 62.520 63.100 0.022 0.000 0.785 911 P CB 0.675 32.385 31.700 0.016 0.000 0.923 912 L N 2.840 124.077 121.223 0.023 0.000 2.418 912 L HA 0.263 4.654 4.340 0.086 0.000 0.274 912 L C -0.518 176.324 176.870 -0.047 0.000 1.135 912 L CA 0.920 55.740 54.840 -0.033 0.000 0.870 912 L CB -0.717 41.261 42.059 -0.135 0.000 1.154 912 L HN 0.274 nan 8.230 nan 0.000 0.462 913 M N 5.485 125.065 119.600 -0.033 0.000 2.326 913 M HA 0.435 4.966 4.480 0.086 0.000 0.306 913 M C -1.181 175.104 176.300 -0.026 0.000 1.054 913 M CA -0.761 54.528 55.300 -0.017 0.000 0.922 913 M CB 2.191 34.806 32.600 0.026 0.000 1.632 913 M HN 0.221 nan 8.290 nan 0.000 0.436 914 V N 4.971 124.856 119.914 -0.049 0.000 2.357 914 V HA 0.501 4.673 4.120 0.086 0.000 0.284 914 V C -0.331 175.731 176.094 -0.053 0.000 1.018 914 V CA -0.489 61.772 62.300 -0.064 0.000 0.841 914 V CB 1.423 33.185 31.823 -0.102 0.000 0.991 914 V HN 0.694 nan 8.190 nan 0.000 0.437 915 I N 5.228 125.772 120.570 -0.044 0.000 2.339 915 I HA 0.587 4.809 4.170 0.086 0.000 0.290 915 I C 0.532 176.615 176.117 -0.056 0.000 0.994 915 I CA -0.085 61.185 61.300 -0.049 0.000 1.191 915 I CB 1.891 39.851 38.000 -0.067 0.000 1.343 915 I HN 0.738 nan 8.210 nan 0.000 0.458 916 T N 1.163 115.690 114.554 -0.045 0.000 2.910 916 T HA 0.475 4.876 4.350 0.086 0.000 0.287 916 T C -0.311 174.390 174.700 0.001 0.000 1.050 916 T CA -1.009 61.074 62.100 -0.028 0.000 1.011 916 T CB 1.442 70.286 68.868 -0.041 0.000 1.195 916 T HN 0.647 nan 8.240 nan 0.000 0.540 917 E N 0.358 120.566 120.200 0.015 0.000 2.418 917 E HA 0.268 4.670 4.350 0.086 0.000 0.261 917 E C -1.122 175.530 176.600 0.085 0.000 1.070 917 E CA -0.766 55.658 56.400 0.040 0.000 0.931 917 E CB 0.232 29.946 29.700 0.023 0.000 0.954 917 E HN 0.501 nan 8.360 nan 0.000 0.439 918 F N 2.530 122.445 119.950 -0.058 0.000 2.415 918 F HA 0.328 4.908 4.527 0.087 0.000 0.348 918 F C -0.966 174.794 175.800 -0.068 0.000 1.119 918 F CA -1.503 56.459 58.000 -0.065 0.000 1.069 918 F CB 0.846 39.809 39.000 -0.063 0.000 1.124 918 F HN 0.512 nan 8.300 nan 0.000 0.472 919 C N 7.706 126.562 119.300 -0.739 0.000 2.246 919 C HA 0.257 4.768 4.460 0.086 0.000 0.329 919 C C 1.407 175.731 174.990 -1.109 0.000 1.221 919 C CA -0.825 57.795 59.018 -0.664 0.000 1.697 919 C CB -0.143 27.397 27.740 -0.333 0.000 2.312 919 C HN 0.989 nan 8.230 nan 0.000 0.509 920 K N 1.472 121.300 120.400 -0.954 0.000 2.288 920 K HA -0.032 4.340 4.320 0.086 0.000 0.201 920 K C 0.735 176.955 176.600 -0.633 0.000 1.048 920 K CA 1.673 57.430 56.287 -0.883 0.000 0.956 920 K CB -0.164 31.924 32.500 -0.685 0.000 0.746 920 K HN 0.618 nan 8.250 nan 0.000 0.461 921 F N 1.577 121.376 119.950 -0.253 0.000 2.776 921 F HA 0.236 4.815 4.527 0.087 0.000 0.300 921 F C 1.398 177.129 175.800 -0.114 0.000 1.116 921 F CA 0.337 58.240 58.000 -0.163 0.000 1.375 921 F CB 0.462 39.302 39.000 -0.266 0.000 1.109 921 F HN 0.352 nan 8.300 nan 0.000 0.585 922 G N 1.328 110.113 108.800 -0.025 0.000 2.642 922 G HA2 -0.321 3.690 3.960 0.086 0.000 0.231 922 G HA3 -0.321 3.690 3.960 0.086 0.000 0.231 922 G C -0.437 174.493 174.900 0.049 0.000 1.338 922 G CA -0.427 44.695 45.100 0.036 0.000 0.883 922 G HN 0.596 nan 8.290 nan 0.000 0.570 923 N N -0.421 118.333 118.700 0.089 0.000 2.482 923 N HA 0.391 5.183 4.740 0.086 0.000 0.260 923 N C 1.318 176.852 175.510 0.039 0.000 1.236 923 N CA 0.098 53.190 53.050 0.070 0.000 0.938 923 N CB 0.944 39.466 38.487 0.058 0.000 1.128 923 N HN 0.856 nan 8.380 nan 0.000 0.448 924 L N 1.551 122.774 121.223 0.000 0.000 2.093 924 L HA -0.072 4.320 4.340 0.086 0.000 0.208 924 L C 2.305 179.194 176.870 0.032 0.000 1.085 924 L CA 1.545 56.368 54.840 -0.027 0.000 0.755 924 L CB -1.208 40.791 42.059 -0.099 0.000 0.904 924 L HN 0.892 nan 8.230 nan 0.000 0.435 925 S N -1.643 114.080 115.700 0.039 0.000 2.359 925 S HA -0.211 4.311 4.470 0.086 0.000 0.224 925 S C 1.921 176.542 174.600 0.034 0.000 1.035 925 S CA 2.042 60.271 58.200 0.049 0.000 1.018 925 S CB -0.355 62.889 63.200 0.073 0.000 0.876 925 S HN 0.627 nan 8.310 nan 0.000 0.448 926 T N 0.371 114.951 114.554 0.043 0.000 2.777 926 T HA -0.064 4.337 4.350 0.086 0.000 0.266 926 T C 1.477 176.207 174.700 0.051 0.000 1.040 926 T CA 1.485 63.609 62.100 0.041 0.000 1.141 926 T CB -0.544 68.353 68.868 0.048 0.000 0.868 926 T HN 0.601 nan 8.240 nan 0.000 0.444 927 Y N 1.902 122.177 120.300 -0.042 0.000 2.114 927 Y HA -0.058 4.543 4.550 0.084 0.000 0.284 927 Y C 2.012 177.862 175.900 -0.083 0.000 1.143 927 Y CA 1.115 59.178 58.100 -0.061 0.000 1.135 927 Y CB -0.571 37.831 38.460 -0.097 0.000 0.980 927 Y HN 0.095 nan 8.280 nan 0.000 0.499 928 L N -0.188 120.971 121.223 -0.105 0.000 2.083 928 L HA -0.249 4.143 4.340 0.086 0.000 0.209 928 L C 2.625 179.345 176.870 -0.250 0.000 1.083 928 L CA 1.551 56.261 54.840 -0.218 0.000 0.752 928 L CB -0.549 41.432 42.059 -0.130 0.000 0.899 928 L HN 0.178 nan 8.230 nan 0.000 0.433 929 R N -0.042 120.365 120.500 -0.155 0.000 2.091 929 R HA -0.153 4.239 4.340 0.086 0.000 0.238 929 R C 2.488 178.703 176.300 -0.143 0.000 1.136 929 R CA 1.755 57.781 56.100 -0.123 0.000 0.959 929 R CB -0.376 29.891 30.300 -0.055 0.000 0.856 929 R HN 0.456 nan 8.270 nan 0.000 0.437 930 S N 0.092 115.689 115.700 -0.172 0.000 2.561 930 S HA 0.036 4.558 4.470 0.086 0.000 0.225 930 S C 1.279 175.746 174.600 -0.222 0.000 0.977 930 S CA 0.592 58.693 58.200 -0.164 0.000 0.926 930 S CB 0.276 63.395 63.200 -0.135 0.000 0.769 930 S HN 0.059 nan 8.310 nan 0.000 0.533 931 K N 0.907 121.120 120.400 -0.313 0.000 2.373 931 K HA 0.333 4.705 4.320 0.086 0.000 0.202 931 K C 1.542 178.036 176.600 -0.176 0.000 1.025 931 K CA -0.143 55.975 56.287 -0.283 0.000 1.115 931 K CB 0.020 32.248 32.500 -0.453 0.000 0.858 931 K HN 0.391 nan 8.250 nan 0.000 0.525 932 R N 0.818 121.205 120.500 -0.188 0.000 2.091 932 R HA -0.069 4.323 4.340 0.086 0.000 0.238 932 R C 1.016 177.285 176.300 -0.052 0.000 1.136 932 R CA 1.531 57.522 56.100 -0.180 0.000 0.959 932 R CB -0.182 30.036 30.300 -0.137 0.000 0.856 932 R HN 0.250 nan 8.270 nan 0.000 0.437 933 N N 0.371 119.058 118.700 -0.021 0.000 2.370 933 N HA -0.024 4.767 4.740 0.086 0.000 0.198 933 N C -0.454 175.087 175.510 0.051 0.000 1.156 933 N CA 0.231 53.293 53.050 0.020 0.000 0.839 933 N CB 0.474 38.973 38.487 0.019 0.000 0.989 933 N HN 0.242 nan 8.380 nan 0.000 0.468 934 E N 0.288 120.529 120.200 0.067 0.000 3.729 934 E HA 0.094 4.496 4.350 0.086 0.000 0.195 934 E C -1.313 175.378 176.600 0.152 0.000 1.005 934 E CA -0.274 56.237 56.400 0.185 0.000 1.356 934 E CB 0.499 30.319 29.700 0.200 0.000 1.138 934 E HN 0.165 nan 8.360 nan 0.000 0.450 935 F N 1.760 121.611 119.950 -0.165 0.000 2.540 935 F HA 0.492 5.067 4.527 0.081 0.000 0.317 935 F C -0.957 174.651 175.800 -0.319 0.000 1.104 935 F CA -1.031 56.835 58.000 -0.223 0.000 0.913 935 F CB 1.354 40.187 39.000 -0.280 0.000 1.170 935 F HN -0.156 nan 8.300 nan 0.000 0.450 936 V N 4.039 123.223 119.914 -1.216 0.000 2.638 936 V HA 0.537 4.709 4.120 0.086 0.000 0.306 936 V C -2.648 172.584 176.094 -1.438 0.000 1.052 936 V CA -1.907 59.642 62.300 -1.252 0.000 0.885 936 V CB 1.646 32.720 31.823 -1.248 0.000 0.999 936 V HN 0.627 nan 8.190 nan 0.000 0.424 937 P HA 0.051 nan 4.420 nan 0.000 0.220 937 P C 0.216 177.328 177.300 -0.312 0.000 1.152 937 P CA 0.942 63.779 63.100 -0.438 0.000 0.812 937 P CB -0.151 31.521 31.700 -0.046 0.000 0.792 938 Y N -0.994 119.210 120.300 -0.160 0.000 2.240 938 Y HA 0.383 4.983 4.550 0.084 0.000 0.341 938 Y C 1.147 176.970 175.900 -0.128 0.000 1.326 938 Y CA -1.517 56.515 58.100 -0.113 0.000 1.569 938 Y CB -0.339 38.067 38.460 -0.089 0.000 1.426 938 Y HN -0.330 nan 8.280 nan 0.000 0.587 999 F N 0.703 120.621 119.950 -0.054 0.000 2.456 999 F HA 0.300 4.879 4.527 0.087 0.000 0.358 999 F C 0.844 176.576 175.800 -0.113 0.000 1.095 999 F CA -0.863 57.088 58.000 -0.082 0.000 1.216 999 F CB 0.739 39.686 39.000 -0.089 0.000 1.125 999 F HN 0.066 nan 8.300 nan 0.000 0.549 1000 L N 4.290 125.567 121.223 0.089 0.000 2.380 1000 L HA 0.336 4.727 4.340 0.086 0.000 0.273 1000 L C 0.328 177.201 176.870 0.005 0.000 1.138 1000 L CA 0.244 55.082 54.840 -0.003 0.000 0.832 1000 L CB 0.846 42.951 42.059 0.078 0.000 1.124 1000 L HN 0.744 nan 8.230 nan 0.000 0.454 1001 T N 1.365 116.048 114.554 0.216 0.000 2.910 1001 T HA 0.326 4.727 4.350 0.086 0.000 0.287 1001 T C 0.848 175.554 174.700 0.009 0.000 1.050 1001 T CA -0.690 61.344 62.100 -0.109 0.000 1.011 1001 T CB 0.878 69.716 68.868 -0.051 0.000 1.195 1001 T HN 0.640 nan 8.240 nan 0.000 0.540 1002 L N 0.192 121.355 121.223 -0.100 0.000 2.217 1002 L HA 0.113 4.504 4.340 0.086 0.000 0.211 1002 L C 2.829 179.736 176.870 0.062 0.000 1.107 1002 L CA 1.275 56.199 54.840 0.139 0.000 0.783 1002 L CB -0.317 41.850 42.059 0.180 0.000 0.919 1002 L HN 0.923 nan 8.230 nan 0.000 0.442 1003 E N -0.986 119.174 120.200 -0.066 0.000 2.106 1003 E HA -0.266 4.135 4.350 0.086 0.000 0.192 1003 E C 1.885 178.347 176.600 -0.231 0.000 0.984 1003 E CA 1.353 57.665 56.400 -0.147 0.000 0.806 1003 E CB -0.001 29.560 29.700 -0.232 0.000 0.750 1003 E HN 0.652 nan 8.360 nan 0.000 0.458 1004 H N 0.240 119.182 119.070 -0.212 0.000 2.319 1004 H HA -0.120 4.487 4.556 0.085 0.000 0.299 1004 H C 2.202 177.108 175.328 -0.704 0.000 1.092 1004 H CA 1.731 57.490 56.048 -0.483 0.000 1.302 1004 H CB -0.019 29.504 29.762 -0.398 0.000 1.373 1004 H HN 0.145 nan 8.280 nan 0.000 0.497 1005 L N -0.029 121.055 121.223 -0.233 0.000 2.046 1005 L HA -0.174 4.217 4.340 0.086 0.000 0.208 1005 L C 2.201 179.024 176.870 -0.078 0.000 1.077 1005 L CA 1.216 55.892 54.840 -0.273 0.000 0.747 1005 L CB -0.485 41.203 42.059 -0.619 0.000 0.896 1005 L HN 0.305 nan 8.230 nan 0.000 0.432 1006 I N -0.722 119.915 120.570 0.112 0.000 2.286 1006 I HA -0.330 3.891 4.170 0.086 0.000 0.248 1006 I C 2.868 179.090 176.117 0.175 0.000 1.115 1006 I CA 1.001 62.454 61.300 0.255 0.000 1.392 1006 I CB -0.422 37.681 38.000 0.172 0.000 1.065 1006 I HN 0.430 nan 8.210 nan 0.000 0.418 1007 C N 0.501 119.813 119.300 0.020 0.000 2.453 1007 C HA -0.208 4.303 4.460 0.086 0.000 0.277 1007 C C 2.896 178.019 174.990 0.222 0.000 1.262 1007 C CA 0.707 59.771 59.018 0.077 0.000 1.718 1007 C CB -0.900 26.787 27.740 -0.088 0.000 2.031 1007 C HN 0.459 nan 8.230 nan 0.000 0.480 1008 Y N 1.691 122.095 120.300 0.172 0.000 2.128 1008 Y HA -0.128 4.472 4.550 0.084 0.000 0.284 1008 Y C 2.940 178.955 175.900 0.192 0.000 1.154 1008 Y CA 1.721 59.904 58.100 0.138 0.000 1.149 1008 Y CB -1.385 37.115 38.460 0.068 0.000 0.976 1008 Y HN 0.314 nan 8.280 nan 0.000 0.505 1009 S N 0.026 115.964 115.700 0.396 0.000 2.359 1009 S HA -0.211 4.311 4.470 0.086 0.000 0.224 1009 S C 1.880 176.787 174.600 0.512 0.000 1.035 1009 S CA 1.446 59.901 58.200 0.425 0.000 1.018 1009 S CB -0.845 62.622 63.200 0.446 0.000 0.876 1009 S HN 0.468 nan 8.310 nan 0.000 0.448 1010 F N 2.328 122.447 119.950 0.281 0.000 2.134 1010 F HA -0.136 4.441 4.527 0.083 0.000 0.299 1010 F C 2.364 178.278 175.800 0.190 0.000 1.097 1010 F CA 1.534 59.665 58.000 0.217 0.000 1.264 1010 F CB -0.645 38.438 39.000 0.139 0.000 1.001 1010 F HN 0.177 nan 8.300 nan 0.000 0.479 1011 Q N -0.349 119.497 119.800 0.077 0.000 2.084 1011 Q HA -0.150 4.241 4.340 0.086 0.000 0.202 1011 Q C 2.315 178.308 176.000 -0.010 0.000 0.978 1011 Q CA 1.861 57.640 55.803 -0.039 0.000 0.844 1011 Q CB -0.377 28.431 28.738 0.117 0.000 0.898 1011 Q HN 0.359 nan 8.270 nan 0.000 0.426 1012 V N 0.781 120.769 119.914 0.123 0.000 2.427 1012 V HA -0.237 3.934 4.120 0.086 0.000 0.248 1012 V C 2.209 178.307 176.094 0.006 0.000 1.051 1012 V CA 1.689 64.066 62.300 0.130 0.000 1.048 1012 V CB -0.857 31.146 31.823 0.299 0.000 0.666 1012 V HN 0.369 nan 8.190 nan 0.000 0.456 1013 A N -0.393 122.441 122.820 0.023 0.000 1.930 1013 A HA -0.197 4.175 4.320 0.086 0.000 0.217 1013 A C 2.316 179.739 177.584 -0.268 0.000 1.175 1013 A CA 1.671 53.559 52.037 -0.248 0.000 0.627 1013 A CB -0.356 18.578 19.000 -0.111 0.000 0.815 1013 A HN 0.519 nan 8.150 nan 0.000 0.443 1014 K N -0.804 119.441 120.400 -0.259 0.000 2.025 1014 K HA -0.088 4.283 4.320 0.086 0.000 0.207 1014 K C 2.192 178.605 176.600 -0.312 0.000 1.049 1014 K CA 1.065 57.203 56.287 -0.247 0.000 0.933 1014 K CB -0.462 31.881 32.500 -0.262 0.000 0.714 1014 K HN 0.460 nan 8.250 nan 0.000 0.438 1015 G N 1.394 110.013 108.800 -0.301 0.000 2.446 1015 G HA2 -0.248 3.763 3.960 0.086 0.000 0.217 1015 G HA3 -0.248 3.763 3.960 0.086 0.000 0.217 1015 G C 1.464 176.163 174.900 -0.335 0.000 1.168 1015 G CA 0.698 45.572 45.100 -0.377 0.000 0.771 1015 G HN 0.071 nan 8.290 nan 0.000 0.551 1016 M N 0.448 119.778 119.600 -0.450 0.000 2.132 1016 M HA 0.034 4.566 4.480 0.086 0.000 0.263 1016 M C 2.254 178.181 176.300 -0.622 0.000 1.065 1016 M CA 0.994 55.845 55.300 -0.748 0.000 1.122 1016 M CB -1.079 30.571 32.600 -1.583 0.000 1.365 1016 M HN 0.460 nan 8.290 nan 0.000 0.411 1017 E N -0.362 119.594 120.200 -0.407 0.000 2.085 1017 E HA -0.240 4.162 4.350 0.086 0.000 0.194 1017 E C 1.998 178.554 176.600 -0.073 0.000 0.994 1017 E CA 1.200 57.538 56.400 -0.104 0.000 0.801 1017 E CB -0.162 29.526 29.700 -0.020 0.000 0.743 1017 E HN 0.350 nan 8.360 nan 0.000 0.453 1018 F N 1.331 121.102 119.950 -0.298 0.000 2.102 1018 F HA -0.157 4.420 4.527 0.085 0.000 0.298 1018 F C 1.993 177.672 175.800 -0.200 0.000 1.105 1018 F CA 1.381 59.210 58.000 -0.284 0.000 1.239 1018 F CB -0.307 38.346 39.000 -0.579 0.000 0.991 1018 F HN -0.008 nan 8.300 nan 0.000 0.474 1019 L N -0.148 120.929 121.223 -0.243 0.000 2.083 1019 L HA -0.215 4.177 4.340 0.086 0.000 0.209 1019 L C 2.766 179.525 176.870 -0.185 0.000 1.083 1019 L CA 1.159 55.856 54.840 -0.238 0.000 0.752 1019 L CB -1.223 40.767 42.059 -0.115 0.000 0.899 1019 L HN 0.262 nan 8.230 nan 0.000 0.433 1020 A N 0.189 122.935 122.820 -0.122 0.000 1.902 1020 A HA -0.219 4.152 4.320 0.086 0.000 0.217 1020 A C 2.540 180.089 177.584 -0.058 0.000 1.181 1020 A CA 1.933 53.959 52.037 -0.018 0.000 0.623 1020 A CB -0.694 18.370 19.000 0.105 0.000 0.818 1020 A HN 0.525 nan 8.150 nan 0.000 0.443 1021 S N -0.349 115.276 115.700 -0.125 0.000 2.399 1021 S HA -0.135 4.386 4.470 0.086 0.000 0.231 1021 S C 1.717 176.208 174.600 -0.181 0.000 1.022 1021 S CA 1.009 59.129 58.200 -0.134 0.000 0.983 1021 S CB -0.385 62.730 63.200 -0.142 0.000 0.803 1021 S HN 0.511 nan 8.310 nan 0.000 0.480 1022 R N 1.301 121.626 120.500 -0.292 0.000 2.313 1022 R HA 0.219 4.610 4.340 0.086 0.000 0.199 1022 R C 0.161 176.448 176.300 -0.022 0.000 0.958 1022 R CA 0.254 56.213 56.100 -0.235 0.000 1.047 1022 R CB -0.626 29.430 30.300 -0.407 0.000 0.955 1022 R HN 0.560 nan 8.270 nan 0.000 0.481 1023 K N -0.378 120.004 120.400 -0.031 0.000 3.117 1023 K HA -0.157 4.215 4.320 0.086 0.000 0.269 1023 K C -0.642 175.972 176.600 0.024 0.000 1.098 1023 K CA 0.476 56.772 56.287 0.015 0.000 0.785 1023 K CB -2.083 30.436 32.500 0.033 0.000 1.242 1023 K HN 0.192 nan 8.250 nan 0.000 0.491 1024 C N 0.419 119.722 119.300 0.005 0.000 2.365 1024 C HA 0.689 5.201 4.460 0.086 0.000 0.349 1024 C C 0.645 175.659 174.990 0.040 0.000 1.191 1024 C CA -0.798 58.228 59.018 0.013 0.000 2.114 1024 C CB 0.473 28.210 27.740 -0.005 0.000 2.367 1024 C HN 0.303 nan 8.230 nan 0.000 0.530 1025 I N 2.353 122.955 120.570 0.052 0.000 2.465 1025 I HA 0.243 4.464 4.170 0.086 0.000 0.291 1025 I C 1.159 177.332 176.117 0.094 0.000 1.014 1025 I CA -0.385 60.980 61.300 0.109 0.000 1.093 1025 I CB 1.332 39.408 38.000 0.127 0.000 1.267 1025 I HN 0.782 nan 8.210 nan 0.000 0.431 1026 H N 5.971 125.083 119.070 0.070 0.000 2.343 1026 H HA 0.058 4.667 4.556 0.088 0.000 0.303 1026 H C 1.051 176.409 175.328 0.050 0.000 1.068 1026 H CA 1.859 57.937 56.048 0.050 0.000 1.359 1026 H CB 0.484 30.286 29.762 0.066 0.000 1.402 1026 H HN 0.647 nan 8.280 nan 0.000 0.515 1027 R N -0.978 119.684 120.500 0.269 0.000 3.590 1027 R HA -0.179 4.212 4.340 0.086 0.000 0.463 1027 R C -0.413 176.064 176.300 0.294 0.000 0.657 1027 R CA 1.386 57.610 56.100 0.208 0.000 1.512 1027 R CB -1.337 28.849 30.300 -0.189 0.000 2.154 1027 R HN 0.338 nan 8.270 nan 0.000 0.409 1028 D N 0.146 120.799 120.400 0.423 0.000 3.100 1028 D HA 0.157 4.849 4.640 0.086 0.000 0.350 1028 D C -1.301 175.186 176.300 0.311 0.000 1.310 1028 D CA -0.410 53.790 54.000 0.333 0.000 0.741 1028 D CB 0.430 41.337 40.800 0.178 0.000 1.248 1028 D HN 0.032 nan 8.370 nan 0.000 0.527 1029 L N 1.775 123.142 121.223 0.240 0.000 2.485 1029 L HA 0.630 5.022 4.340 0.086 0.000 0.279 1029 L C -0.394 176.541 176.870 0.108 0.000 1.124 1029 L CA 0.280 55.121 54.840 0.001 0.000 0.888 1029 L CB 0.008 42.139 42.059 0.120 0.000 1.217 1029 L HN 0.270 nan 8.230 nan 0.000 0.464 1030 A N 3.804 126.604 122.820 -0.033 0.000 2.609 1030 A HA 0.751 5.122 4.320 0.086 0.000 0.291 1030 A C 0.629 178.212 177.584 -0.003 0.000 1.096 1030 A CA -0.128 51.848 52.037 -0.101 0.000 0.684 1030 A CB 0.815 19.364 19.000 -0.751 0.000 1.282 1030 A HN 0.810 nan 8.150 nan 0.000 0.412 1031 A N 0.541 123.422 122.820 0.101 0.000 1.972 1031 A HA -0.141 4.231 4.320 0.086 0.000 0.219 1031 A C 1.943 179.545 177.584 0.030 0.000 1.169 1031 A CA 1.892 53.982 52.037 0.088 0.000 0.635 1031 A CB -0.607 18.481 19.000 0.147 0.000 0.810 1031 A HN 0.971 nan 8.150 nan 0.000 0.446 1032 R N -0.849 119.632 120.500 -0.031 0.000 2.193 1032 R HA -0.027 4.365 4.340 0.086 0.000 0.229 1032 R C 0.381 176.711 176.300 0.051 0.000 1.110 1032 R CA 1.484 57.545 56.100 -0.064 0.000 0.988 1032 R CB -0.443 29.745 30.300 -0.186 0.000 0.871 1032 R HN 0.317 nan 8.270 nan 0.000 0.458 1033 N N 0.559 119.304 118.700 0.076 0.000 2.235 1033 N HA 0.165 4.957 4.740 0.086 0.000 0.209 1033 N C -0.694 174.882 175.510 0.109 0.000 1.122 1033 N CA 0.142 53.302 53.050 0.184 0.000 0.845 1033 N CB 0.649 39.243 38.487 0.178 0.000 1.004 1033 N HN 0.144 nan 8.380 nan 0.000 0.499 1034 I N 1.827 122.440 120.570 0.072 0.000 2.362 1034 I HA 0.351 4.572 4.170 0.086 0.000 0.289 1034 I C -0.005 176.117 176.117 0.009 0.000 0.994 1034 I CA -0.520 60.794 61.300 0.024 0.000 1.158 1034 I CB 1.358 39.359 38.000 0.001 0.000 1.315 1034 I HN -0.242 nan 8.210 nan 0.000 0.451 1035 L N 6.066 127.279 121.223 -0.017 0.000 2.325 1035 L HA 0.523 4.915 4.340 0.086 0.000 0.278 1035 L C -0.495 176.311 176.870 -0.106 0.000 1.023 1035 L CA -0.946 53.867 54.840 -0.045 0.000 0.811 1035 L CB 2.205 44.230 42.059 -0.056 0.000 1.249 1035 L HN 0.333 nan 8.230 nan 0.000 0.431 1036 L N 1.687 122.830 121.223 -0.133 0.000 2.282 1036 L HA 0.499 4.891 4.340 0.086 0.000 0.288 1036 L C -0.004 176.854 176.870 -0.020 0.000 1.033 1036 L CA 0.575 55.315 54.840 -0.166 0.000 0.807 1036 L CB 1.494 43.322 42.059 -0.384 0.000 1.209 1036 L HN 0.593 nan 8.230 nan 0.000 0.423 1037 S N 2.403 118.107 115.700 0.007 0.000 2.677 1037 S HA 0.497 5.018 4.470 0.086 0.000 0.290 1037 S C -0.410 174.321 174.600 0.219 0.000 1.124 1037 S CA -0.794 57.447 58.200 0.067 0.000 1.017 1037 S CB 0.767 63.963 63.200 -0.007 0.000 1.215 1037 S HN 0.596 nan 8.310 nan 0.000 0.524 1038 E N 1.335 121.649 120.200 0.189 0.000 2.409 1038 E HA 0.072 4.474 4.350 0.086 0.000 0.257 1038 E C -0.135 176.530 176.600 0.107 0.000 1.150 1038 E CA 0.031 56.561 56.400 0.217 0.000 0.942 1038 E CB 0.217 30.003 29.700 0.143 0.000 0.979 1038 E HN 0.597 nan 8.360 nan 0.000 0.447 1039 K N 1.280 121.731 120.400 0.085 0.000 3.069 1039 K HA -0.294 4.077 4.320 0.086 0.000 0.267 1039 K C -0.737 175.907 176.600 0.074 0.000 1.082 1039 K CA 0.992 57.317 56.287 0.064 0.000 0.782 1039 K CB -1.477 31.057 32.500 0.057 0.000 1.230 1039 K HN 0.818 nan 8.250 nan 0.000 0.488 1040 N N -1.258 117.478 118.700 0.059 0.000 2.721 1040 N HA -0.196 4.596 4.740 0.086 0.000 0.249 1040 N C -0.701 174.925 175.510 0.193 0.000 1.072 1040 N CA 0.845 53.976 53.050 0.135 0.000 0.710 1040 N CB -0.384 38.231 38.487 0.214 0.000 0.993 1040 N HN 0.102 nan 8.380 nan 0.000 0.547 1041 V N 1.065 121.041 119.914 0.103 0.000 2.461 1041 V HA 0.400 4.571 4.120 0.086 0.000 0.275 1041 V C 0.703 176.822 176.094 0.043 0.000 1.047 1041 V CA -0.633 61.719 62.300 0.087 0.000 0.955 1041 V CB 1.358 33.210 31.823 0.048 0.000 0.988 1041 V HN 0.132 nan 8.190 nan 0.000 0.471 1042 V N 3.085 123.035 119.914 0.059 0.000 2.547 1042 V HA 0.741 4.912 4.120 0.086 0.000 0.299 1042 V C -0.480 175.614 176.094 0.000 0.000 1.040 1042 V CA -0.959 61.333 62.300 -0.013 0.000 0.913 1042 V CB 1.567 33.366 31.823 -0.039 0.000 0.992 1042 V HN 0.827 nan 8.190 nan 0.000 0.449 1043 K N 3.957 124.343 120.400 -0.023 0.000 2.397 1043 K HA 0.644 5.015 4.320 0.086 0.000 0.253 1043 K C -1.042 175.553 176.600 -0.009 0.000 0.932 1043 K CA -0.630 55.649 56.287 -0.014 0.000 0.795 1043 K CB 2.561 35.045 32.500 -0.026 0.000 1.159 1043 K HN 0.717 nan 8.250 nan 0.000 0.424 1044 I N 3.418 123.989 120.570 0.002 0.000 2.533 1044 I HA 0.035 4.257 4.170 0.086 0.000 0.284 1044 I C 0.557 176.704 176.117 0.049 0.000 1.109 1044 I CA -0.079 61.231 61.300 0.017 0.000 1.412 1044 I CB 0.126 38.130 38.000 0.006 0.000 1.396 1044 I HN 0.724 nan 8.210 nan 0.000 0.543 1045 C N 3.601 122.952 119.300 0.085 0.000 3.235 1045 C HA 0.754 5.265 4.460 0.086 0.000 0.351 1045 C C -0.931 174.161 174.990 0.170 0.000 1.520 1045 C CA -0.634 58.414 59.018 0.049 0.000 1.474 1045 C CB 1.969 29.654 27.740 -0.090 0.000 2.019 1045 C HN 0.760 nan 8.230 nan 0.000 0.446 1046 D N -0.627 119.778 120.400 0.009 0.000 2.478 1046 D HA 0.418 5.109 4.640 0.086 0.000 0.240 1046 D C -0.149 176.131 176.300 -0.034 0.000 1.364 1046 D CA -0.515 53.502 54.000 0.028 0.000 0.987 1046 D CB 0.812 41.534 40.800 -0.131 0.000 1.328 1046 D HN 0.469 nan 8.370 nan 0.000 0.584 1047 F N 2.420 122.367 119.950 -0.005 0.000 2.084 1047 F HA 0.271 4.849 4.527 0.085 0.000 0.296 1047 F C 1.977 177.760 175.800 -0.028 0.000 1.111 1047 F CA 1.919 59.911 58.000 -0.013 0.000 1.224 1047 F CB -0.126 38.868 39.000 -0.011 0.000 0.991 1047 F HN 0.614 nan 8.300 nan 0.000 0.471 1068 P HA -0.133 nan 4.420 nan 0.000 0.222 1068 P C 1.570 179.115 177.300 0.409 0.000 1.142 1068 P CA 1.248 64.571 63.100 0.371 0.000 0.788 1068 P CB 0.058 31.855 31.700 0.161 0.000 0.767 1069 L N -0.513 120.853 121.223 0.238 0.000 2.191 1069 L HA -0.112 4.279 4.340 0.086 0.000 0.212 1069 L C 2.417 179.381 176.870 0.158 0.000 1.103 1069 L CA 1.394 56.315 54.840 0.135 0.000 0.769 1069 L CB -0.872 41.200 42.059 0.022 0.000 0.908 1069 L HN 0.004 nan 8.230 nan 0.000 0.438 1070 K N -0.772 119.722 120.400 0.156 0.000 2.362 1070 K HA -0.123 4.248 4.320 0.086 0.000 0.200 1070 K C 1.623 178.254 176.600 0.051 0.000 1.046 1070 K CA 0.910 57.199 56.287 0.002 0.000 0.952 1070 K CB 0.030 32.339 32.500 -0.318 0.000 0.753 1070 K HN 0.447 nan 8.250 nan 0.000 0.466 1071 W N 0.280 121.742 121.300 0.270 0.000 3.177 1071 W HA 0.239 4.952 4.660 0.089 0.000 0.309 1071 W C 0.320 177.054 176.519 0.359 0.000 1.224 1071 W CA -0.386 57.166 57.345 0.345 0.000 1.718 1071 W CB 0.218 29.845 29.460 0.277 0.000 1.078 1071 W HN -0.012 nan 8.180 nan 0.000 0.618 1072 M N 0.520 120.336 119.600 0.361 0.000 2.249 1072 M HA 0.376 4.907 4.480 0.086 0.000 0.351 1072 M C 0.624 176.711 176.300 -0.356 0.000 1.180 1072 M CA -0.207 55.141 55.300 0.079 0.000 1.127 1072 M CB 1.278 33.872 32.600 -0.011 0.000 1.546 1072 M HN -0.264 nan 8.290 nan 0.000 0.461 1073 A N 4.326 126.804 122.820 -0.570 0.000 2.425 1073 A HA 0.307 4.679 4.320 0.086 0.000 0.242 1073 A C -1.880 175.141 177.584 -0.938 0.000 1.077 1073 A CA -1.255 50.084 52.037 -1.163 0.000 0.781 1073 A CB -0.406 18.265 19.000 -0.548 0.000 1.020 1073 A HN 0.625 nan 8.150 nan 0.000 0.494 1074 P HA -0.242 nan 4.420 nan 0.000 0.216 1074 P C 1.344 178.201 177.300 -0.739 0.000 1.157 1074 P CA 1.848 64.457 63.100 -0.819 0.000 0.880 1074 P CB 0.045 31.463 31.700 -0.471 0.000 0.791 1075 E N -0.828 119.147 120.200 -0.375 0.000 2.268 1075 E HA -0.116 4.286 4.350 0.086 0.000 0.195 1075 E C 1.215 177.665 176.600 -0.249 0.000 0.995 1075 E CA 1.533 57.835 56.400 -0.163 0.000 0.836 1075 E CB -1.564 28.092 29.700 -0.074 0.000 0.763 1075 E HN 0.216 nan 8.360 nan 0.000 0.491 1076 T N 1.420 115.737 114.554 -0.396 0.000 2.978 1076 T HA 0.137 4.538 4.350 0.086 0.000 0.262 1076 T C 2.121 176.568 174.700 -0.422 0.000 1.063 1076 T CA 0.664 62.489 62.100 -0.459 0.000 1.140 1076 T CB -0.097 68.426 68.868 -0.575 0.000 0.886 1076 T HN 0.100 nan 8.240 nan 0.000 0.470 1077 I N 0.390 120.645 120.570 -0.525 0.000 2.252 1077 I HA -0.102 4.119 4.170 0.086 0.000 0.245 1077 I C 1.896 177.803 176.117 -0.350 0.000 1.102 1077 I CA 1.578 62.585 61.300 -0.488 0.000 1.385 1077 I CB -0.319 37.276 38.000 -0.675 0.000 1.064 1077 I HN 0.220 nan 8.210 nan 0.000 0.414 1078 F N 0.643 120.522 119.950 -0.119 0.000 2.123 1078 F HA -0.109 4.469 4.527 0.085 0.000 0.289 1078 F C 2.055 177.811 175.800 -0.074 0.000 1.099 1078 F CA 0.543 58.491 58.000 -0.087 0.000 1.234 1078 F CB -0.381 38.566 39.000 -0.089 0.000 1.034 1078 F HN -0.001 nan 8.300 nan 0.000 0.479 1079 D N -0.281 120.171 120.400 0.086 0.000 2.354 1079 D HA 0.047 4.738 4.640 0.086 0.000 0.209 1079 D C 0.635 176.928 176.300 -0.013 0.000 1.015 1079 D CA 0.238 54.260 54.000 0.037 0.000 0.867 1079 D CB -0.092 40.727 40.800 0.031 0.000 0.933 1079 D HN 0.128 nan 8.370 nan 0.000 0.520 1080 R N -0.592 119.858 120.500 -0.083 0.000 3.875 1080 R HA -0.132 4.260 4.340 0.086 0.000 0.321 1080 R C -0.585 175.651 176.300 -0.106 0.000 1.196 1080 R CA 0.098 56.139 56.100 -0.098 0.000 0.868 1080 R CB -2.281 28.047 30.300 0.047 0.000 1.333 1080 R HN 0.085 nan 8.270 nan 0.000 0.522 1081 V N 1.951 121.774 119.914 -0.152 0.000 2.408 1081 V HA 0.144 4.315 4.120 0.086 0.000 0.267 1081 V C 0.112 176.106 176.094 -0.168 0.000 1.047 1081 V CA 0.119 62.378 62.300 -0.069 0.000 0.937 1081 V CB 0.338 32.143 31.823 -0.031 0.000 0.999 1081 V HN 0.045 nan 8.190 nan 0.000 0.472 1082 Y N 3.793 124.109 120.300 0.027 0.000 2.335 1082 Y HA 0.554 5.155 4.550 0.086 0.000 0.339 1082 Y C 0.912 176.845 175.900 0.055 0.000 0.987 1082 Y CA -0.442 57.685 58.100 0.046 0.000 1.140 1082 Y CB 1.607 40.096 38.460 0.050 0.000 1.173 1082 Y HN 0.754 nan 8.280 nan 0.000 0.486 1083 T N -1.300 113.364 114.554 0.182 0.000 2.858 1083 T HA 0.485 4.887 4.350 0.086 0.000 0.285 1083 T C 0.846 175.654 174.700 0.180 0.000 1.052 1083 T CA -0.825 61.362 62.100 0.146 0.000 1.009 1083 T CB 0.913 69.835 68.868 0.090 0.000 1.241 1083 T HN 0.481 nan 8.240 nan 0.000 0.542 1084 I N 0.273 120.937 120.570 0.156 0.000 2.439 1084 I HA -0.121 4.100 4.170 0.086 0.000 0.251 1084 I C 2.608 178.810 176.117 0.142 0.000 1.139 1084 I CA 0.952 62.372 61.300 0.201 0.000 1.438 1084 I CB -0.492 37.611 38.000 0.171 0.000 1.085 1084 I HN 0.560 nan 8.210 nan 0.000 0.427 1085 Q N 0.878 120.729 119.800 0.085 0.000 2.119 1085 Q HA -0.148 4.244 4.340 0.086 0.000 0.201 1085 Q C 2.497 178.574 176.000 0.129 0.000 0.972 1085 Q CA 2.014 57.849 55.803 0.053 0.000 0.847 1085 Q CB -0.329 28.436 28.738 0.046 0.000 0.903 1085 Q HN 0.618 nan 8.270 nan 0.000 0.433 1086 S N 0.001 115.794 115.700 0.154 0.000 2.406 1086 S HA -0.114 4.408 4.470 0.086 0.000 0.228 1086 S C 1.333 176.130 174.600 0.327 0.000 1.020 1086 S CA 0.983 59.298 58.200 0.192 0.000 0.965 1086 S CB -0.165 63.082 63.200 0.080 0.000 0.798 1086 S HN 0.179 nan 8.310 nan 0.000 0.488 1087 D N 1.699 122.307 120.400 0.347 0.000 2.149 1087 D HA -0.041 4.651 4.640 0.086 0.000 0.198 1087 D C 2.018 178.641 176.300 0.538 0.000 0.990 1087 D CA 0.876 55.161 54.000 0.476 0.000 0.839 1087 D CB -0.413 40.717 40.800 0.549 0.000 0.948 1087 D HN 0.327 nan 8.370 nan 0.000 0.460 1088 V N 0.722 120.794 119.914 0.264 0.000 2.358 1088 V HA -0.189 3.982 4.120 0.086 0.000 0.246 1088 V C 2.174 178.480 176.094 0.354 0.000 1.047 1088 V CA 1.205 63.545 62.300 0.067 0.000 1.035 1088 V CB -0.443 31.211 31.823 -0.280 0.000 0.658 1088 V HN 0.395 nan 8.190 nan 0.000 0.452 1089 W N 1.311 122.756 121.300 0.242 0.000 2.333 1089 W HA -0.231 4.494 4.660 0.108 0.000 0.316 1089 W C 2.539 179.335 176.519 0.462 0.000 1.215 1089 W CA 2.275 59.837 57.345 0.362 0.000 1.278 1089 W CB -0.678 28.954 29.460 0.287 0.000 1.154 1089 W HN 0.335 nan 8.180 nan 0.000 0.486 1090 S N 0.764 116.930 115.700 0.777 0.000 2.383 1090 S HA -0.260 4.262 4.470 0.086 0.000 0.229 1090 S C 1.560 176.515 174.600 0.592 0.000 1.030 1090 S CA 1.711 60.333 58.200 0.704 0.000 1.002 1090 S CB -1.096 62.474 63.200 0.616 0.000 0.829 1090 S HN 0.336 nan 8.310 nan 0.000 0.467 1091 F N 2.542 122.734 119.950 0.403 0.000 2.216 1091 F HA -0.013 4.564 4.527 0.083 0.000 0.300 1091 F C 2.222 178.156 175.800 0.223 0.000 1.085 1091 F CA 1.091 59.290 58.000 0.331 0.000 1.326 1091 F CB -0.871 38.372 39.000 0.404 0.000 1.027 1091 F HN 0.213 nan 8.300 nan 0.000 0.497 1092 G N -0.153 108.723 108.800 0.127 0.000 2.418 1092 G HA2 -0.205 3.806 3.960 0.086 0.000 0.217 1092 G HA3 -0.205 3.806 3.960 0.086 0.000 0.217 1092 G C 1.716 176.674 174.900 0.097 0.000 1.158 1092 G CA 1.185 46.130 45.100 -0.257 0.000 0.771 1092 G HN 0.319 nan 8.290 nan 0.000 0.545 1093 V N 0.975 121.164 119.914 0.460 0.000 2.343 1093 V HA -0.141 4.031 4.120 0.086 0.000 0.247 1093 V C 2.665 178.996 176.094 0.395 0.000 1.051 1093 V CA 1.584 64.135 62.300 0.419 0.000 1.036 1093 V CB -0.571 31.369 31.823 0.196 0.000 0.654 1093 V HN 0.359 nan 8.190 nan 0.000 0.451 1094 L N -0.146 121.284 121.223 0.345 0.000 2.046 1094 L HA -0.125 4.266 4.340 0.086 0.000 0.208 1094 L C 2.200 179.149 176.870 0.131 0.000 1.077 1094 L CA 1.797 56.793 54.840 0.260 0.000 0.747 1094 L CB -0.637 41.518 42.059 0.161 0.000 0.896 1094 L HN 0.197 nan 8.230 nan 0.000 0.432 1095 L N -1.926 119.278 121.223 -0.033 0.000 2.042 1095 L HA -0.266 4.126 4.340 0.086 0.000 0.210 1095 L C 2.451 179.493 176.870 0.286 0.000 1.076 1095 L CA 1.969 56.843 54.840 0.057 0.000 0.749 1095 L CB -0.808 41.169 42.059 -0.138 0.000 0.893 1095 L HN 0.516 nan 8.230 nan 0.000 0.432 1096 W N 1.355 122.726 121.300 0.119 0.000 2.355 1096 W HA -0.209 4.492 4.660 0.068 0.000 0.309 1096 W C 2.478 179.090 176.519 0.155 0.000 1.206 1096 W CA 1.736 59.184 57.345 0.171 0.000 1.284 1096 W CB -0.001 29.590 29.460 0.219 0.000 1.145 1096 W HN 0.096 nan 8.180 nan 0.000 0.502 1097 E N 0.023 120.497 120.200 0.456 0.000 2.085 1097 E HA -0.270 4.131 4.350 0.086 0.000 0.194 1097 E C 2.081 178.713 176.600 0.052 0.000 0.994 1097 E CA 1.874 58.445 56.400 0.284 0.000 0.801 1097 E CB -0.504 29.421 29.700 0.375 0.000 0.743 1097 E HN 0.394 nan 8.360 nan 0.000 0.453 1098 I N -0.073 120.532 120.570 0.058 0.000 2.202 1098 I HA -0.229 3.992 4.170 0.086 0.000 0.242 1098 I C 1.542 177.475 176.117 -0.306 0.000 1.091 1098 I CA 1.135 62.371 61.300 -0.106 0.000 1.368 1098 I CB -0.059 37.888 38.000 -0.089 0.000 1.058 1098 I HN 0.027 nan 8.210 nan 0.000 0.410 1099 F N 0.200 120.082 119.950 -0.114 0.000 2.773 1099 F HA 0.017 4.626 4.527 0.136 0.000 0.304 1099 F C 2.097 177.783 175.800 -0.191 0.000 1.129 1099 F CA 0.188 58.110 58.000 -0.130 0.000 1.378 1099 F CB -0.143 38.807 39.000 -0.083 0.000 1.095 1099 F HN 0.054 nan 8.300 nan 0.000 0.565 1100 S N -1.015 114.547 115.700 -0.229 0.000 2.559 1100 S HA 0.205 4.727 4.470 0.086 0.000 0.226 1100 S C 0.627 175.140 174.600 -0.145 0.000 1.000 1100 S CA -0.211 57.827 58.200 -0.269 0.000 0.948 1100 S CB -0.387 62.312 63.200 -0.834 0.000 0.870 1100 S HN 0.258 nan 8.310 nan 0.000 0.497 1101 L N 1.280 122.330 121.223 -0.289 0.000 3.713 1101 L HA -0.205 4.187 4.340 0.086 0.000 0.499 1101 L C 1.077 177.832 176.870 -0.192 0.000 1.281 1101 L CA 0.311 54.927 54.840 -0.373 0.000 0.796 1101 L CB -2.081 39.548 42.059 -0.716 0.000 1.535 1101 L HN 0.749 nan 8.230 nan 0.000 0.851 1102 G N -1.373 107.368 108.800 -0.098 0.000 2.132 1102 G HA2 -0.041 3.971 3.960 0.086 0.000 0.234 1102 G HA3 -0.041 3.971 3.960 0.086 0.000 0.234 1102 G C 0.444 175.381 174.900 0.061 0.000 0.989 1102 G CA 0.183 45.283 45.100 -0.000 0.000 0.676 1102 G HN 1.341 nan 8.290 nan 0.000 0.522 1103 A N -0.343 122.508 122.820 0.051 0.000 2.327 1103 A HA 0.777 5.149 4.320 0.086 0.000 0.255 1103 A C 0.905 178.708 177.584 0.364 0.000 1.099 1103 A CA 0.884 53.013 52.037 0.154 0.000 0.801 1103 A CB 0.774 19.813 19.000 0.065 0.000 1.062 1103 A HN 1.374 nan 8.150 nan 0.000 0.496 1104 S N 0.894 116.803 115.700 0.348 0.000 2.457 1104 S HA 0.538 5.060 4.470 0.086 0.000 0.289 1104 S C -2.493 172.201 174.600 0.157 0.000 1.163 1104 S CA -1.446 56.927 58.200 0.288 0.000 1.078 1104 S CB 0.241 63.555 63.200 0.190 0.000 0.987 1104 S HN 0.469 nan 8.310 nan 0.000 0.482 1105 P HA 0.046 nan 4.420 nan 0.000 0.267 1105 P C -0.976 176.018 177.300 -0.509 0.000 1.201 1105 P CA 0.298 62.918 63.100 -0.801 0.000 0.775 1105 P CB -0.111 31.073 31.700 -0.861 0.000 0.854 1106 Y N -0.826 119.101 120.300 -0.622 0.000 2.976 1106 Y HA -0.186 4.419 4.550 0.091 0.000 0.184 1106 Y C -1.763 174.029 175.900 -0.180 0.000 1.493 1106 Y CA -0.607 57.302 58.100 -0.318 0.000 0.851 1106 Y CB -2.409 35.949 38.460 -0.171 0.000 1.355 1106 Y HN 0.382 nan 8.280 nan 0.000 0.382 1107 P HA 0.238 nan 4.420 nan 0.000 0.267 1107 P C 1.079 178.403 177.300 0.041 0.000 1.205 1107 P CA 1.411 64.536 63.100 0.041 0.000 0.765 1107 P CB 1.067 32.823 31.700 0.094 0.000 0.828 1108 G N 1.573 110.391 108.800 0.029 0.000 2.166 1108 G HA2 -0.217 3.795 3.960 0.086 0.000 0.260 1108 G HA3 -0.217 3.795 3.960 0.086 0.000 0.260 1108 G C 0.057 174.964 174.900 0.012 0.000 0.986 1108 G CA -0.039 45.073 45.100 0.020 0.000 0.683 1108 G HN 0.520 nan 8.290 nan 0.000 0.527 1109 V N 0.754 120.670 119.914 0.004 0.000 2.427 1109 V HA 0.387 4.559 4.120 0.086 0.000 0.286 1109 V C 0.786 176.825 176.094 -0.092 0.000 1.034 1109 V CA -0.779 61.516 62.300 -0.009 0.000 0.893 1109 V CB 1.643 33.498 31.823 0.053 0.000 0.982 1109 V HN 0.314 nan 8.190 nan 0.000 0.452 1110 K N 4.468 124.824 120.400 -0.073 0.000 2.350 1110 K HA 0.359 4.731 4.320 0.086 0.000 0.279 1110 K C -0.512 175.962 176.600 -0.211 0.000 1.027 1110 K CA -0.430 55.791 56.287 -0.109 0.000 0.969 1110 K CB 0.674 33.144 32.500 -0.050 0.000 0.954 1110 K HN 0.428 nan 8.250 nan 0.000 0.474 1111 I N 4.969 125.371 120.570 -0.281 0.000 2.256 1111 I HA 0.088 4.310 4.170 0.086 0.000 0.294 1111 I C -0.083 175.941 176.117 -0.156 0.000 1.127 1111 I CA -0.221 60.829 61.300 -0.417 0.000 1.247 1111 I CB -1.149 36.581 38.000 -0.450 0.000 1.460 1111 I HN 0.691 nan 8.210 nan 0.000 0.511 1112 D N 3.143 123.523 120.400 -0.033 0.000 3.009 1112 D HA 0.223 4.915 4.640 0.086 0.000 0.318 1112 D C 0.618 176.972 176.300 0.090 0.000 1.273 1112 D CA -0.607 53.409 54.000 0.027 0.000 1.001 1112 D CB 0.716 41.522 40.800 0.011 0.000 1.411 1112 D HN 0.146 nan 8.370 nan 0.000 0.577 1113 E N -0.048 120.190 120.200 0.063 0.000 2.070 1113 E HA -0.207 4.195 4.350 0.086 0.000 0.197 1113 E C 1.515 178.153 176.600 0.064 0.000 1.004 1113 E CA 1.475 57.913 56.400 0.064 0.000 0.805 1113 E CB -0.018 29.703 29.700 0.035 0.000 0.744 1113 E HN 0.469 nan 8.360 nan 0.000 0.451 1114 E N 0.019 120.253 120.200 0.056 0.000 2.110 1114 E HA -0.195 4.206 4.350 0.086 0.000 0.193 1114 E C 1.922 178.550 176.600 0.046 0.000 0.988 1114 E CA 0.754 57.178 56.400 0.041 0.000 0.804 1114 E CB -0.211 29.511 29.700 0.037 0.000 0.745 1114 E HN 0.211 nan 8.360 nan 0.000 0.458 1115 F N 1.235 121.138 119.950 -0.078 0.000 2.126 1115 F HA -0.253 4.325 4.527 0.085 0.000 0.299 1115 F C 2.219 177.941 175.800 -0.131 0.000 1.096 1115 F CA 1.334 59.250 58.000 -0.140 0.000 1.255 1115 F CB -0.321 38.564 39.000 -0.192 0.000 0.997 1115 F HN 0.016 nan 8.300 nan 0.000 0.479 1116 C N 0.295 119.559 119.300 -0.059 0.000 2.450 1116 C HA -0.044 4.468 4.460 0.086 0.000 0.279 1116 C C 2.789 177.765 174.990 -0.024 0.000 1.335 1116 C CA 0.930 59.906 59.018 -0.070 0.000 1.749 1116 C CB -1.384 26.459 27.740 0.172 0.000 1.963 1116 C HN 0.494 nan 8.230 nan 0.000 0.501 1117 R N 0.850 121.333 120.500 -0.027 0.000 2.073 1117 R HA -0.029 4.363 4.340 0.086 0.000 0.229 1117 R C 2.441 178.697 176.300 -0.074 0.000 1.120 1117 R CA 1.091 57.168 56.100 -0.037 0.000 0.967 1117 R CB -0.161 30.122 30.300 -0.029 0.000 0.862 1117 R HN 0.487 nan 8.270 nan 0.000 0.436 1118 R N 0.048 120.480 120.500 -0.113 0.000 2.115 1118 R HA -0.111 4.281 4.340 0.086 0.000 0.230 1118 R C 2.200 178.398 176.300 -0.170 0.000 1.111 1118 R CA 0.834 56.859 56.100 -0.125 0.000 0.976 1118 R CB -0.251 29.977 30.300 -0.120 0.000 0.870 1118 R HN 0.169 nan 8.270 nan 0.000 0.445 1119 L N 1.397 122.452 121.223 -0.280 0.000 2.056 1119 L HA -0.139 4.253 4.340 0.086 0.000 0.207 1119 L C 2.199 179.012 176.870 -0.095 0.000 1.078 1119 L CA 1.768 56.449 54.840 -0.265 0.000 0.749 1119 L CB -0.240 41.536 42.059 -0.471 0.000 0.901 1119 L HN -0.037 nan 8.230 nan 0.000 0.433 1120 K N -0.734 119.636 120.400 -0.050 0.000 2.217 1120 K HA -0.148 4.223 4.320 0.086 0.000 0.202 1120 K C 1.864 178.453 176.600 -0.018 0.000 1.051 1120 K CA 1.098 57.386 56.287 0.003 0.000 0.952 1120 K CB 0.081 32.589 32.500 0.012 0.000 0.736 1120 K HN 0.430 nan 8.250 nan 0.000 0.453 1121 E N -1.072 119.106 120.200 -0.036 0.000 2.150 1121 E HA -0.085 4.317 4.350 0.086 0.000 0.193 1121 E C 0.788 177.375 176.600 -0.022 0.000 0.985 1121 E CA 0.871 57.253 56.400 -0.031 0.000 0.814 1121 E CB 0.192 29.870 29.700 -0.036 0.000 0.752 1121 E HN 0.553 nan 8.360 nan 0.000 0.466 1122 G N 1.053 109.841 108.800 -0.020 0.000 2.159 1122 G HA2 -0.173 3.838 3.960 0.086 0.000 0.170 1122 G HA3 -0.173 3.838 3.960 0.086 0.000 0.170 1122 G C 0.141 175.035 174.900 -0.009 0.000 1.007 1122 G CA 0.001 45.097 45.100 -0.007 0.000 0.672 1122 G HN 0.137 nan 8.290 nan 0.000 0.507 1123 T N 2.456 116.993 114.554 -0.029 0.000 2.851 1123 T HA 0.619 5.021 4.350 0.086 0.000 0.298 1123 T C 0.362 175.039 174.700 -0.039 0.000 0.977 1123 T CA 0.029 62.113 62.100 -0.027 0.000 1.126 1123 T CB 1.373 70.217 68.868 -0.041 0.000 0.916 1123 T HN 0.310 nan 8.240 nan 0.000 0.529 1124 R N 2.169 122.660 120.500 -0.015 0.000 2.854 1124 R HA 0.439 4.831 4.340 0.086 0.000 0.271 1124 R C 0.018 176.289 176.300 -0.049 0.000 0.994 1124 R CA -1.088 54.963 56.100 -0.082 0.000 0.945 1124 R CB 1.312 31.624 30.300 0.020 0.000 1.194 1124 R HN 0.622 nan 8.270 nan 0.000 0.476 1125 M N 2.012 121.449 119.600 -0.271 0.000 2.245 1125 M HA 0.043 4.574 4.480 0.086 0.000 0.335 1125 M C 0.759 177.179 176.300 0.200 0.000 1.155 1125 M CA 0.901 56.070 55.300 -0.218 0.000 1.055 1125 M CB 0.270 32.419 32.600 -0.752 0.000 1.670 1125 M HN 0.151 nan 8.290 nan 0.000 0.447 1126 R N 1.380 121.979 120.500 0.166 0.000 2.707 1126 R HA 0.407 4.799 4.340 0.086 0.000 0.270 1126 R C -0.002 176.322 176.300 0.040 0.000 1.083 1126 R CA -0.451 55.735 56.100 0.143 0.000 1.182 1126 R CB 0.438 30.774 30.300 0.060 0.000 1.084 1126 R HN 0.805 nan 8.270 nan 0.000 0.528 1127 A N 3.528 126.010 122.820 -0.563 0.000 2.546 1127 A HA 0.159 4.530 4.320 0.086 0.000 0.243 1127 A C -1.832 175.576 177.584 -0.293 0.000 1.063 1127 A CA -0.954 50.580 52.037 -0.838 0.000 0.757 1127 A CB -0.480 17.880 19.000 -1.067 0.000 0.991 1127 A HN 0.457 nan 8.150 nan 0.000 0.503 1128 P HA 0.140 nan 4.420 nan 0.000 0.272 1128 P C -0.200 176.902 177.300 -0.330 0.000 1.240 1128 P CA -0.334 62.509 63.100 -0.428 0.000 0.791 1128 P CB 0.626 31.862 31.700 -0.774 0.000 0.978 1129 D N -0.159 119.998 120.400 -0.405 0.000 2.144 1129 D HA -0.149 4.543 4.640 0.086 0.000 0.199 1129 D C 0.905 176.853 176.300 -0.588 0.000 0.984 1129 D CA 1.946 55.597 54.000 -0.581 0.000 0.834 1129 D CB -0.470 39.779 40.800 -0.918 0.000 0.955 1129 D HN 0.511 nan 8.370 nan 0.000 0.465 1130 Y N -0.347 119.870 120.300 -0.138 0.000 2.658 1130 Y HA 0.269 4.869 4.550 0.083 0.000 0.276 1130 Y C 0.995 176.988 175.900 0.155 0.000 1.167 1130 Y CA -0.414 57.661 58.100 -0.041 0.000 1.230 1130 Y CB 0.059 38.351 38.460 -0.280 0.000 1.144 1130 Y HN -0.273 nan 8.280 nan 0.000 0.529 1131 T N 1.056 115.695 114.554 0.143 0.000 2.849 1131 T HA 0.344 4.745 4.350 0.086 0.000 0.284 1131 T C 0.540 175.239 174.700 -0.001 0.000 1.004 1131 T CA -0.277 61.847 62.100 0.040 0.000 1.021 1131 T CB 0.628 69.425 68.868 -0.119 0.000 1.013 1131 T HN 0.371 nan 8.240 nan 0.000 0.527 1132 T N 1.597 116.089 114.554 -0.103 0.000 2.945 1132 T HA 0.471 4.872 4.350 0.086 0.000 0.286 1132 T C -1.968 172.710 174.700 -0.036 0.000 1.025 1132 T CA -1.807 60.266 62.100 -0.045 0.000 1.039 1132 T CB 1.144 69.988 68.868 -0.040 0.000 1.068 1132 T HN 0.275 nan 8.240 nan 0.000 0.497 1133 P HA -0.125 nan 4.420 nan 0.000 0.216 1133 P C 1.160 178.480 177.300 0.034 0.000 1.154 1133 P CA 1.189 64.315 63.100 0.043 0.000 0.865 1133 P CB 0.085 31.805 31.700 0.032 0.000 0.789 1134 E N -1.595 118.607 120.200 0.004 0.000 2.072 1134 E HA -0.159 4.242 4.350 0.086 0.000 0.191 1134 E C 1.951 178.545 176.600 -0.010 0.000 0.985 1134 E CA 1.168 57.577 56.400 0.016 0.000 0.801 1134 E CB -0.777 28.934 29.700 0.019 0.000 0.750 1134 E HN 0.131 nan 8.360 nan 0.000 0.452 1135 M N -0.766 118.769 119.600 -0.108 0.000 2.200 1135 M HA -0.083 4.449 4.480 0.086 0.000 0.265 1135 M C 1.812 178.006 176.300 -0.176 0.000 1.066 1135 M CA 1.230 56.390 55.300 -0.232 0.000 1.127 1135 M CB -0.220 31.994 32.600 -0.642 0.000 1.379 1135 M HN 0.187 nan 8.290 nan 0.000 0.420 1136 Y N 0.019 120.181 120.300 -0.229 0.000 2.293 1136 Y HA -0.185 4.341 4.550 -0.040 0.000 0.291 1136 Y C 2.304 178.108 175.900 -0.161 0.000 1.137 1136 Y CA 1.841 59.836 58.100 -0.175 0.000 1.202 1136 Y CB -0.498 37.907 38.460 -0.093 0.000 0.990 1136 Y HN 0.354 nan 8.280 nan 0.000 0.537 1137 Q N -0.171 119.502 119.800 -0.212 0.000 2.079 1137 Q HA -0.119 4.273 4.340 0.086 0.000 0.200 1137 Q C 2.061 177.893 176.000 -0.281 0.000 0.974 1137 Q CA 2.525 58.172 55.803 -0.260 0.000 0.840 1137 Q CB -0.643 28.023 28.738 -0.120 0.000 0.898 1137 Q HN 0.435 nan 8.270 nan 0.000 0.430 1138 T N 0.432 114.855 114.554 -0.218 0.000 2.788 1138 T HA -0.151 4.251 4.350 0.086 0.000 0.268 1138 T C 1.730 176.218 174.700 -0.353 0.000 1.044 1138 T CA 1.680 63.653 62.100 -0.211 0.000 1.139 1138 T CB -0.201 68.631 68.868 -0.060 0.000 0.867 1138 T HN 0.305 nan 8.240 nan 0.000 0.454 1139 M N 0.480 119.769 119.600 -0.518 0.000 2.117 1139 M HA 0.018 4.549 4.480 0.086 0.000 0.262 1139 M C 2.162 177.725 176.300 -1.228 0.000 1.065 1139 M CA 1.512 56.201 55.300 -1.018 0.000 1.114 1139 M CB -0.592 31.380 32.600 -1.047 0.000 1.361 1139 M HN 0.181 nan 8.290 nan 0.000 0.408 1140 L N -0.280 120.499 121.223 -0.739 0.000 2.093 1140 L HA -0.207 4.184 4.340 0.086 0.000 0.208 1140 L C 1.907 178.637 176.870 -0.233 0.000 1.085 1140 L CA 0.809 55.417 54.840 -0.387 0.000 0.755 1140 L CB -0.883 40.965 42.059 -0.351 0.000 0.904 1140 L HN 0.275 nan 8.230 nan 0.000 0.435 1141 D N -0.125 120.127 120.400 -0.245 0.000 2.097 1141 D HA -0.168 4.524 4.640 0.086 0.000 0.195 1141 D C 2.259 178.505 176.300 -0.091 0.000 0.989 1141 D CA 1.344 55.274 54.000 -0.117 0.000 0.827 1141 D CB -0.459 40.252 40.800 -0.149 0.000 0.966 1141 D HN 0.341 nan 8.370 nan 0.000 0.456 1142 C N 0.219 119.378 119.300 -0.234 0.000 2.419 1142 C HA -0.126 4.386 4.460 0.086 0.000 0.281 1142 C C 1.533 176.466 174.990 -0.096 0.000 1.336 1142 C CA -0.089 58.816 59.018 -0.187 0.000 1.770 1142 C CB -0.973 26.590 27.740 -0.294 0.000 1.929 1142 C HN 0.423 nan 8.230 nan 0.000 0.509 1143 W N 0.295 121.421 121.300 -0.291 0.000 3.269 1143 W HA 0.299 5.021 4.660 0.102 0.000 0.413 1143 W C 0.685 177.175 176.519 -0.048 0.000 1.057 1143 W CA -0.941 56.045 57.345 -0.599 0.000 1.953 1143 W CB -1.748 27.205 29.460 -0.845 0.000 1.053 1143 W HN 0.493 nan 8.180 nan 0.000 0.753 1144 H N -0.651 118.555 119.070 0.227 0.000 2.886 1144 H HA 0.238 4.843 4.556 0.082 0.000 0.329 1144 H C 1.792 177.314 175.328 0.322 0.000 1.044 1144 H CA 1.046 57.222 56.048 0.212 0.000 1.456 1144 H CB 1.176 31.003 29.762 0.110 0.000 1.464 1144 H HN 0.193 nan 8.280 nan 0.000 0.573 1145 G N 4.284 113.244 108.800 0.266 0.000 2.469 1145 G HA2 -0.189 3.823 3.960 0.086 0.000 0.220 1145 G HA3 -0.189 3.823 3.960 0.086 0.000 0.220 1145 G C 0.274 175.335 174.900 0.268 0.000 1.136 1145 G CA 0.410 45.661 45.100 0.253 0.000 0.759 1145 G HN 0.583 nan 8.290 nan 0.000 0.562 1146 E N 0.596 121.047 120.200 0.418 0.000 2.130 1146 E HA 0.177 4.579 4.350 0.086 0.000 0.284 1146 E C -1.589 175.107 176.600 0.160 0.000 1.018 1146 E CA -1.914 54.632 56.400 0.244 0.000 0.817 1146 E CB 1.804 31.619 29.700 0.192 0.000 1.078 1146 E HN 0.066 nan 8.360 nan 0.000 0.396 1147 P HA -0.175 nan 4.420 nan 0.000 0.218 1147 P C 1.318 178.627 177.300 0.015 0.000 1.148 1147 P CA 1.248 64.395 63.100 0.079 0.000 0.822 1147 P CB 0.251 31.984 31.700 0.055 0.000 0.784 1148 S N -1.720 113.972 115.700 -0.013 0.000 2.515 1148 S HA -0.077 4.445 4.470 0.086 0.000 0.231 1148 S C 1.691 176.224 174.600 -0.111 0.000 0.987 1148 S CA 0.673 58.845 58.200 -0.047 0.000 0.936 1148 S CB -0.735 62.445 63.200 -0.033 0.000 0.766 1148 S HN 0.112 nan 8.310 nan 0.000 0.528 1149 Q N 0.517 120.198 119.800 -0.198 0.000 2.319 1149 Q HA 0.288 4.679 4.340 0.086 0.000 0.209 1149 Q C 0.219 176.016 176.000 -0.338 0.000 0.884 1149 Q CA 0.057 55.611 55.803 -0.415 0.000 0.938 1149 Q CB 0.311 28.459 28.738 -0.985 0.000 1.098 1149 Q HN 0.607 nan 8.270 nan 0.000 0.517 1150 R N 1.561 121.977 120.500 -0.140 0.000 2.641 1150 R HA 0.191 4.582 4.340 0.086 0.000 0.269 1150 R C -2.175 174.062 176.300 -0.105 0.000 1.074 1150 R CA -1.399 54.670 56.100 -0.052 0.000 1.133 1150 R CB -0.286 30.033 30.300 0.031 0.000 1.029 1150 R HN -0.052 nan 8.270 nan 0.000 0.488 1151 P HA 0.005 nan 4.420 nan 0.000 0.272 1151 P C -0.442 176.738 177.300 -0.200 0.000 1.230 1151 P CA -0.230 62.788 63.100 -0.137 0.000 0.788 1151 P CB 0.563 32.185 31.700 -0.130 0.000 0.949 1152 T N -1.866 112.589 114.554 -0.166 0.000 2.874 1152 T HA 0.270 4.672 4.350 0.086 0.000 0.281 1152 T C 0.831 175.404 174.700 -0.212 0.000 0.994 1152 T CA -0.269 61.713 62.100 -0.196 0.000 1.015 1152 T CB 0.071 68.895 68.868 -0.073 0.000 1.028 1152 T HN 0.050 nan 8.240 nan 0.000 0.523 1153 F N 0.539 120.439 119.950 -0.083 0.000 2.333 1153 F HA 0.010 4.589 4.527 0.086 0.000 0.300 1153 F C 2.887 178.634 175.800 -0.089 0.000 1.083 1153 F CA 0.811 58.724 58.000 -0.145 0.000 1.395 1153 F CB -0.929 37.973 39.000 -0.163 0.000 1.056 1153 F HN 0.555 nan 8.300 nan 0.000 0.529 1154 S N -0.319 115.448 115.700 0.112 0.000 2.355 1154 S HA -0.173 4.348 4.470 0.086 0.000 0.222 1154 S C 1.921 176.566 174.600 0.076 0.000 1.031 1154 S CA 1.301 59.550 58.200 0.082 0.000 0.993 1154 S CB -0.303 62.934 63.200 0.062 0.000 0.859 1154 S HN 0.439 nan 8.310 nan 0.000 0.453 1155 E N 0.966 121.191 120.200 0.043 0.000 2.110 1155 E HA -0.069 4.333 4.350 0.086 0.000 0.193 1155 E C 2.015 178.667 176.600 0.088 0.000 0.988 1155 E CA 0.785 57.212 56.400 0.044 0.000 0.804 1155 E CB -0.270 29.424 29.700 -0.010 0.000 0.745 1155 E HN 0.389 nan 8.360 nan 0.000 0.458 1156 L N 0.373 121.637 121.223 0.069 0.000 2.046 1156 L HA -0.184 4.208 4.340 0.086 0.000 0.208 1156 L C 2.447 179.452 176.870 0.225 0.000 1.077 1156 L CA 0.700 55.620 54.840 0.133 0.000 0.747 1156 L CB -0.361 41.717 42.059 0.031 0.000 0.896 1156 L HN 0.061 nan 8.230 nan 0.000 0.432 1157 V N -0.090 119.933 119.914 0.182 0.000 2.295 1157 V HA -0.287 3.884 4.120 0.086 0.000 0.246 1157 V C 2.392 178.696 176.094 0.350 0.000 1.049 1157 V CA 1.900 64.345 62.300 0.240 0.000 1.024 1157 V CB -0.442 31.449 31.823 0.113 0.000 0.648 1157 V HN 0.469 nan 8.190 nan 0.000 0.447 1158 E N -0.746 119.595 120.200 0.236 0.000 2.051 1158 E HA -0.269 4.132 4.350 0.086 0.000 0.192 1158 E C 2.178 178.885 176.600 0.178 0.000 0.991 1158 E CA 1.579 58.095 56.400 0.192 0.000 0.799 1158 E CB -0.254 29.528 29.700 0.137 0.000 0.748 1158 E HN 0.738 nan 8.360 nan 0.000 0.449 1159 H N 0.841 119.974 119.070 0.104 0.000 2.321 1159 H HA -0.058 4.538 4.556 0.067 0.000 0.300 1159 H C 1.961 177.338 175.328 0.081 0.000 1.087 1159 H CA 1.490 57.583 56.048 0.074 0.000 1.319 1159 H CB -0.117 29.683 29.762 0.064 0.000 1.379 1159 H HN 0.030 nan 8.280 nan 0.000 0.501 1160 L N -0.768 120.547 121.223 0.154 0.000 2.156 1160 L HA -0.011 4.381 4.340 0.086 0.000 0.208 1160 L C 2.780 179.592 176.870 -0.097 0.000 1.095 1160 L CA 0.856 55.764 54.840 0.113 0.000 0.770 1160 L CB -0.540 41.759 42.059 0.400 0.000 0.914 1160 L HN 0.465 nan 8.230 nan 0.000 0.439 1161 G N 0.086 108.818 108.800 -0.113 0.000 2.422 1161 G HA2 -0.256 3.755 3.960 0.086 0.000 0.218 1161 G HA3 -0.256 3.755 3.960 0.086 0.000 0.218 1161 G C 1.316 176.047 174.900 -0.282 0.000 1.146 1161 G CA 0.958 45.790 45.100 -0.446 0.000 0.769 1161 G HN 0.461 nan 8.290 nan 0.000 0.547 1162 N N -0.087 118.513 118.700 -0.168 0.000 2.270 1162 N HA 0.068 4.859 4.740 0.086 0.000 0.181 1162 N C 2.099 177.502 175.510 -0.179 0.000 1.016 1162 N CA 0.242 53.203 53.050 -0.150 0.000 0.870 1162 N CB -0.085 38.337 38.487 -0.108 0.000 0.979 1162 N HN 0.226 nan 8.380 nan 0.000 0.431 1163 L N 0.273 121.359 121.223 -0.228 0.000 2.156 1163 L HA -0.056 4.336 4.340 0.086 0.000 0.208 1163 L C 1.867 178.651 176.870 -0.142 0.000 1.095 1163 L CA 0.407 55.133 54.840 -0.190 0.000 0.770 1163 L CB -0.133 41.801 42.059 -0.209 0.000 0.914 1163 L HN 0.219 nan 8.230 nan 0.000 0.439 1164 L N -0.521 120.590 121.223 -0.187 0.000 2.551 1164 L HA -0.024 4.368 4.340 0.086 0.000 0.228 1164 L C 1.244 178.015 176.870 -0.165 0.000 1.153 1164 L CA 1.124 55.850 54.840 -0.190 0.000 0.851 1164 L CB -0.349 41.518 42.059 -0.319 0.000 0.959 1164 L HN 0.257 nan 8.230 nan 0.000 0.451 1165 Q N 0.000 119.711 119.800 -0.149 0.000 2.315 1165 Q HA 0.000 4.392 4.340 0.086 0.000 0.214 1165 Q CA 0.000 55.736 55.803 -0.111 0.000 1.022 1165 Q CB 0.000 28.676 28.738 -0.104 0.000 1.108 1165 Q HN 0.000 nan 8.270 nan 0.000 0.481