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 2o8j_1_C DATA FIRST_RESID 922 DATA SEQUENCE ICRDVARGYE NVPIPCVNGV DGEPCPEDYK YISENCETST MNIDRNITHL DATA SEQUENCE QHCTCVDDCS SSNCLCGQLS IRCWYDKDGR LLQEFNKIEP PLIFECNQAC DATA SEQUENCE SCWRNCKNRV VQSGIKVRLQ LYRTAKMGWG VRALQTIPQG TFICEYVGEL DATA SEQUENCE ISDAEADVRE DDSYLFDLXX XXXEVYCIDA RYYGNISRFI NHLCDPNIIP DATA SEQUENCE VRVFMLHQDL RFPRIAFFSS RDIRTGEELG FDYGDRFWDI KSKYFTCQCG DATA SEQUENCE SEKCKHSAEA IALEQSR 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 922 I HA 0.000 nan 4.170 nan 0.000 0.288 922 I C 0.000 176.114 176.117 -0.005 0.000 1.063 922 I CA 0.000 61.313 61.300 0.022 0.000 1.566 922 I CB 0.000 38.013 38.000 0.021 0.000 1.214 923 C N 4.279 123.564 119.300 -0.024 0.000 2.482 923 C HA 0.482 4.942 4.460 -0.000 0.000 0.317 923 C C 1.550 176.516 174.990 -0.039 0.000 1.197 923 C CA -0.525 58.468 59.018 -0.041 0.000 1.432 923 C CB 1.656 29.353 27.740 -0.071 0.000 2.062 923 C HN 1.009 nan 8.230 nan 0.000 0.471 924 R N 2.182 122.660 120.500 -0.037 0.000 2.115 924 R HA 0.089 4.429 4.340 -0.000 0.000 0.230 924 R C -0.410 175.862 176.300 -0.048 0.000 1.111 924 R CA 1.422 57.502 56.100 -0.035 0.000 0.976 924 R CB 0.039 30.321 30.300 -0.030 0.000 0.870 924 R HN 0.658 nan 8.270 nan 0.000 0.445 925 D N 0.281 120.641 120.400 -0.066 0.000 2.354 925 D HA 0.007 4.647 4.640 -0.000 0.000 0.230 925 D C 0.750 176.967 176.300 -0.138 0.000 1.361 925 D CA -0.402 53.543 54.000 -0.092 0.000 0.992 925 D CB 2.040 42.789 40.800 -0.084 0.000 1.409 925 D HN -0.053 nan 8.370 nan 0.000 0.573 926 V N 2.028 121.847 119.914 -0.158 0.000 2.720 926 V HA 0.046 4.166 4.120 -0.000 0.000 0.256 926 V C 1.765 177.558 176.094 -0.503 0.000 1.082 926 V CA 1.773 63.957 62.300 -0.193 0.000 1.101 926 V CB -0.702 31.092 31.823 -0.048 0.000 0.693 926 V HN 0.475 nan 8.190 nan 0.000 0.479 927 A N -0.320 122.100 122.820 -0.666 0.000 2.238 927 A HA 0.212 4.532 4.320 -0.000 0.000 0.208 927 A C 1.440 178.855 177.584 -0.283 0.000 1.177 927 A CA 0.365 51.818 52.037 -0.974 0.000 0.804 927 A CB -0.507 18.119 19.000 -0.623 0.000 0.823 927 A HN 0.641 nan 8.150 nan 0.000 0.482 928 R N -2.133 118.272 120.500 -0.158 0.000 3.516 928 R HA -0.232 4.108 4.340 -0.000 0.000 0.271 928 R C 1.021 177.321 176.300 0.000 0.000 1.098 928 R CA 0.447 56.535 56.100 -0.020 0.000 0.732 928 R CB -2.536 27.807 30.300 0.073 0.000 1.152 928 R HN 1.540 nan 8.270 nan 0.000 0.455 929 G N -1.442 107.332 108.800 -0.043 0.000 2.184 929 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.264 929 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.264 929 G C 0.408 175.257 174.900 -0.085 0.000 0.975 929 G CA 0.612 45.666 45.100 -0.078 0.000 0.642 929 G HN 0.504 nan 8.290 nan 0.000 0.536 930 Y N 0.979 121.253 120.300 -0.044 0.000 2.516 930 Y HA 0.188 4.738 4.550 -0.000 0.000 0.291 930 Y C 1.812 177.731 175.900 0.031 0.000 1.131 930 Y CA 1.239 59.346 58.100 0.011 0.000 1.281 930 Y CB 0.329 38.827 38.460 0.063 0.000 1.013 930 Y HN 0.304 nan 8.280 nan 0.000 0.554 931 E N -0.492 119.796 120.200 0.147 0.000 2.254 931 E HA 0.124 4.474 4.350 -0.000 0.000 0.258 931 E C 0.386 177.022 176.600 0.060 0.000 1.033 931 E CA -0.384 56.086 56.400 0.115 0.000 0.893 931 E CB 0.443 30.207 29.700 0.106 0.000 1.204 931 E HN 0.131 nan 8.360 nan 0.000 0.425 932 N N -0.325 118.410 118.700 0.059 0.000 2.309 932 N HA -0.053 4.687 4.740 -0.000 0.000 0.182 932 N C 0.639 176.161 175.510 0.020 0.000 1.018 932 N CA 0.752 53.823 53.050 0.036 0.000 0.876 932 N CB 0.125 38.638 38.487 0.043 0.000 0.972 932 N HN 0.311 nan 8.380 nan 0.000 0.434 933 V N -2.321 117.606 119.914 0.020 0.000 2.962 933 V HA 0.620 4.740 4.120 -0.000 0.000 0.313 933 V C -2.711 173.381 176.094 -0.003 0.000 1.099 933 V CA -2.314 59.989 62.300 0.006 0.000 0.971 933 V CB 2.092 33.920 31.823 0.008 0.000 1.028 933 V HN -0.203 nan 8.190 nan 0.000 0.430 934 P HA 0.504 nan 4.420 nan 0.000 0.274 934 P C -0.747 176.538 177.300 -0.025 0.000 1.237 934 P CA -0.136 62.946 63.100 -0.030 0.000 0.793 934 P CB 0.868 32.550 31.700 -0.031 0.000 0.977 935 I N 2.343 122.888 120.570 -0.043 0.000 2.537 935 I HA 0.241 4.411 4.170 -0.000 0.000 0.276 935 I C -2.249 173.847 176.117 -0.036 0.000 1.063 935 I CA -2.495 58.792 61.300 -0.022 0.000 1.144 935 I CB 1.800 39.803 38.000 0.005 0.000 1.252 935 I HN 0.110 nan 8.210 nan 0.000 0.480 936 P HA 0.063 nan 4.420 nan 0.000 0.274 936 P C -0.672 176.615 177.300 -0.023 0.000 1.237 936 P CA -0.307 62.778 63.100 -0.026 0.000 0.793 936 P CB 1.670 33.362 31.700 -0.012 0.000 0.977 937 C N 2.775 122.053 119.300 -0.036 0.000 2.417 937 C HA 0.733 5.193 4.460 -0.000 0.000 0.324 937 C C -0.212 174.800 174.990 0.037 0.000 1.240 937 C CA -0.226 58.770 59.018 -0.036 0.000 1.632 937 C CB 0.194 27.836 27.740 -0.163 0.000 2.241 937 C HN 0.520 nan 8.230 nan 0.000 0.499 938 V N 3.823 123.812 119.914 0.125 0.000 3.078 938 V HA 0.742 4.862 4.120 -0.000 0.000 0.311 938 V C -1.088 175.162 176.094 0.260 0.000 1.138 938 V CA -0.483 61.910 62.300 0.153 0.000 1.007 938 V CB 2.100 33.993 31.823 0.117 0.000 1.045 938 V HN 0.879 nan 8.190 nan 0.000 0.432 939 N N 1.789 120.607 118.700 0.198 0.000 2.577 939 N HA 0.512 5.252 4.740 -0.000 0.000 0.275 939 N C 0.186 175.742 175.510 0.076 0.000 1.091 939 N CA 0.278 53.420 53.050 0.153 0.000 0.843 939 N CB 1.751 40.342 38.487 0.174 0.000 1.295 939 N HN 1.178 nan 8.380 nan 0.000 0.530 940 G N 1.084 109.923 108.800 0.065 0.000 3.523 940 G HA2 0.226 4.186 3.960 -0.000 0.000 0.270 940 G HA3 0.226 4.186 3.960 -0.000 0.000 0.270 940 G C 0.595 175.502 174.900 0.011 0.000 1.134 940 G CA 0.002 45.125 45.100 0.039 0.000 0.825 940 G HN 0.405 nan 8.290 nan 0.000 0.534 941 V N 0.105 120.005 119.914 -0.023 0.000 2.996 941 V HA 0.218 4.337 4.120 -0.000 0.000 0.235 941 V C 0.624 176.677 176.094 -0.067 0.000 1.205 941 V CA 1.271 63.538 62.300 -0.054 0.000 1.225 941 V CB 0.889 32.653 31.823 -0.099 0.000 0.995 941 V HN 0.516 nan 8.190 nan 0.000 0.484 942 D N -1.656 118.691 120.400 -0.088 0.000 2.812 942 D HA 0.354 4.994 4.640 -0.000 0.000 0.318 942 D C 0.807 177.080 176.300 -0.045 0.000 1.234 942 D CA 0.259 54.214 54.000 -0.075 0.000 0.989 942 D CB 0.864 41.598 40.800 -0.109 0.000 1.442 942 D HN 0.011 nan 8.370 nan 0.000 0.537 943 G N -1.292 107.491 108.800 -0.027 0.000 3.088 943 G HA2 0.105 4.065 3.960 -0.000 0.000 0.212 943 G HA3 0.105 4.065 3.960 -0.000 0.000 0.212 943 G C 0.200 175.120 174.900 0.033 0.000 1.173 943 G CA -0.095 45.009 45.100 0.006 0.000 0.779 943 G HN 0.465 nan 8.290 nan 0.000 0.540 944 E N 2.211 122.422 120.200 0.019 0.000 2.366 944 E HA 0.222 4.572 4.350 -0.000 0.000 0.266 944 E C -1.805 174.949 176.600 0.256 0.000 1.015 944 E CA -1.720 54.742 56.400 0.103 0.000 0.906 944 E CB 0.868 30.573 29.700 0.009 0.000 0.979 944 E HN 0.107 nan 8.360 nan 0.000 0.443 945 P HA -0.003 nan 4.420 nan 0.000 0.274 945 P C -0.203 177.237 177.300 0.234 0.000 1.237 945 P CA -0.617 62.601 63.100 0.197 0.000 0.793 945 P CB 0.749 32.517 31.700 0.114 0.000 0.977 946 C N 4.041 123.373 119.300 0.052 0.000 2.502 946 C HA 0.079 4.539 4.460 -0.000 0.000 0.404 946 C C -1.728 173.108 174.990 -0.257 0.000 1.409 946 C CA -0.907 57.954 59.018 -0.262 0.000 1.648 946 C CB -1.318 26.300 27.740 -0.203 0.000 2.571 946 C HN 0.447 nan 8.230 nan 0.000 0.601 947 P HA 0.178 nan 4.420 nan 0.000 0.268 947 P C -0.377 176.968 177.300 0.075 0.000 1.204 947 P CA 0.629 63.629 63.100 -0.167 0.000 0.768 947 P CB 0.437 31.950 31.700 -0.312 0.000 0.842 948 E N 0.469 120.734 120.200 0.109 0.000 2.715 948 E HA -0.002 4.348 4.350 -0.000 0.000 0.224 948 E C -0.127 176.500 176.600 0.044 0.000 0.962 948 E CA 0.022 56.444 56.400 0.037 0.000 1.145 948 E CB 0.390 30.084 29.700 -0.010 0.000 1.083 948 E HN 0.541 nan 8.360 nan 0.000 0.506 949 D N 0.962 121.459 120.400 0.162 0.000 2.676 949 D HA -0.018 4.622 4.640 -0.000 0.000 0.239 949 D C 0.047 176.427 176.300 0.134 0.000 1.213 949 D CA -0.108 53.958 54.000 0.109 0.000 0.835 949 D CB -0.695 40.163 40.800 0.098 0.000 1.009 949 D HN 0.246 nan 8.370 nan 0.000 0.479 950 Y N -2.550 117.682 120.300 -0.113 0.000 2.750 950 Y HA 0.582 5.132 4.550 -0.000 0.000 0.335 950 Y C -1.667 174.149 175.900 -0.141 0.000 1.252 950 Y CA -1.724 56.262 58.100 -0.190 0.000 1.064 950 Y CB 0.909 39.199 38.460 -0.283 0.000 1.321 950 Y HN -0.217 nan 8.280 nan 0.000 0.451 951 K N 1.731 121.894 120.400 -0.395 0.000 2.339 951 K HA 0.336 4.655 4.320 -0.000 0.000 0.264 951 K C -2.012 174.464 176.600 -0.206 0.000 0.986 951 K CA -0.740 55.332 56.287 -0.358 0.000 0.866 951 K CB 0.436 32.819 32.500 -0.194 0.000 1.103 951 K HN 0.729 nan 8.250 nan 0.000 0.441 952 Y N 6.194 126.260 120.300 -0.389 0.000 2.544 952 Y HA 0.242 4.792 4.550 -0.000 0.000 0.330 952 Y C -0.000 175.841 175.900 -0.097 0.000 1.136 952 Y CA 0.035 58.090 58.100 -0.076 0.000 1.417 952 Y CB 0.292 38.722 38.460 -0.050 0.000 1.229 952 Y HN 0.562 nan 8.280 nan 0.000 0.532 953 I N 1.907 122.347 120.570 -0.216 0.000 2.647 953 I HA 0.421 4.591 4.170 -0.000 0.000 0.295 953 I C 0.338 176.318 176.117 -0.229 0.000 1.078 953 I CA -0.658 60.538 61.300 -0.174 0.000 1.048 953 I CB 2.371 40.297 38.000 -0.123 0.000 1.239 953 I HN 0.535 nan 8.210 nan 0.000 0.421 954 S N 2.009 117.649 115.700 -0.100 0.000 2.501 954 S HA 0.276 4.745 4.470 -0.000 0.000 0.220 954 S C 0.339 174.932 174.600 -0.012 0.000 0.997 954 S CA 0.004 58.231 58.200 0.045 0.000 0.919 954 S CB -0.322 62.988 63.200 0.184 0.000 0.778 954 S HN 0.811 nan 8.310 nan 0.000 0.523 955 E N 1.019 121.185 120.200 -0.058 0.000 2.343 955 E HA 0.410 4.760 4.350 -0.000 0.000 0.270 955 E C -1.214 175.340 176.600 -0.077 0.000 0.895 955 E CA -1.105 55.266 56.400 -0.048 0.000 0.767 955 E CB 0.857 30.544 29.700 -0.021 0.000 1.248 955 E HN 0.058 nan 8.360 nan 0.000 0.440 956 N N 0.849 119.510 118.700 -0.064 0.000 2.395 956 N HA 0.037 4.777 4.740 -0.000 0.000 0.246 956 N C -0.263 175.188 175.510 -0.099 0.000 1.246 956 N CA 0.175 53.184 53.050 -0.068 0.000 0.879 956 N CB 0.265 38.728 38.487 -0.041 0.000 1.098 956 N HN 0.528 nan 8.380 nan 0.000 0.444 957 C N -0.277 118.948 119.300 -0.125 0.000 2.822 957 C HA 0.733 5.193 4.460 -0.000 0.000 0.341 957 C C -0.288 174.601 174.990 -0.169 0.000 1.301 957 C CA -0.878 58.029 59.018 -0.186 0.000 1.706 957 C CB 1.122 28.669 27.740 -0.321 0.000 2.178 957 C HN 0.672 nan 8.230 nan 0.000 0.481 958 E N 0.089 120.177 120.200 -0.186 0.000 2.288 958 E HA 0.507 4.857 4.350 -0.000 0.000 0.268 958 E C 0.079 176.588 176.600 -0.152 0.000 0.885 958 E CA -0.329 55.986 56.400 -0.142 0.000 0.767 958 E CB 2.555 32.173 29.700 -0.135 0.000 1.220 958 E HN 0.880 nan 8.360 nan 0.000 0.427 959 T N -1.434 113.065 114.554 -0.092 0.000 3.535 959 T HA 0.112 4.462 4.350 -0.000 0.000 0.223 959 T C 0.942 175.621 174.700 -0.035 0.000 0.933 959 T CA -0.237 61.822 62.100 -0.068 0.000 1.445 959 T CB -0.280 68.570 68.868 -0.031 0.000 1.286 959 T HN 0.222 nan 8.240 nan 0.000 0.436 960 S N 2.300 117.999 115.700 -0.001 0.000 2.558 960 S HA 0.265 4.735 4.470 -0.000 0.000 0.288 960 S C 0.446 175.048 174.600 0.003 0.000 1.318 960 S CA -0.186 58.023 58.200 0.014 0.000 1.056 960 S CB 0.430 63.659 63.200 0.048 0.000 0.853 960 S HN 0.691 nan 8.310 nan 0.000 0.505 961 T N 3.567 118.121 114.554 -0.001 0.000 2.908 961 T HA 0.008 4.358 4.350 -0.000 0.000 0.301 961 T C 1.151 175.847 174.700 -0.007 0.000 1.019 961 T CA -0.065 62.023 62.100 -0.020 0.000 1.152 961 T CB -0.054 68.806 68.868 -0.013 0.000 0.966 961 T HN 0.441 nan 8.240 nan 0.000 0.540 962 M N 3.315 122.864 119.600 -0.086 0.000 2.516 962 M HA 0.173 4.653 4.480 -0.000 0.000 0.259 962 M C 1.079 177.304 176.300 -0.125 0.000 1.146 962 M CA 0.498 55.715 55.300 -0.138 0.000 1.122 962 M CB -1.278 31.062 32.600 -0.432 0.000 1.341 962 M HN 0.840 nan 8.290 nan 0.000 0.478 963 N N 1.147 119.774 118.700 -0.122 0.000 2.735 963 N HA -0.166 4.574 4.740 -0.000 0.000 0.248 963 N C -0.606 174.845 175.510 -0.099 0.000 1.083 963 N CA -0.016 52.993 53.050 -0.069 0.000 0.703 963 N CB -1.625 36.874 38.487 0.021 0.000 1.005 963 N HN 0.363 nan 8.380 nan 0.000 0.550 964 I N 0.407 120.800 120.570 -0.294 0.000 2.683 964 I HA -0.059 4.110 4.170 -0.000 0.000 0.286 964 I C 0.938 176.956 176.117 -0.166 0.000 1.175 964 I CA 0.184 61.274 61.300 -0.350 0.000 1.429 964 I CB 0.236 37.824 38.000 -0.687 0.000 1.371 964 I HN 0.147 nan 8.210 nan 0.000 0.569 965 D N 6.826 127.191 120.400 -0.059 0.000 2.342 965 D HA 0.041 4.681 4.640 -0.000 0.000 0.260 965 D C 0.683 176.981 176.300 -0.003 0.000 1.278 965 D CA 0.231 54.240 54.000 0.014 0.000 0.910 965 D CB 0.471 41.349 40.800 0.130 0.000 1.079 965 D HN 0.385 nan 8.370 nan 0.000 0.496 966 R N 2.652 123.130 120.500 -0.037 0.000 2.393 966 R HA 0.081 4.421 4.340 -0.000 0.000 0.244 966 R C 0.423 176.700 176.300 -0.038 0.000 0.920 966 R CA -0.527 55.564 56.100 -0.015 0.000 1.076 966 R CB 0.113 30.390 30.300 -0.039 0.000 1.119 966 R HN 0.298 nan 8.270 nan 0.000 0.524 967 N N 2.239 120.871 118.700 -0.113 0.000 2.414 967 N HA -0.094 4.646 4.740 -0.000 0.000 0.268 967 N C 1.009 176.440 175.510 -0.132 0.000 1.286 967 N CA 0.287 53.196 53.050 -0.235 0.000 0.896 967 N CB 0.588 38.674 38.487 -0.669 0.000 1.093 967 N HN 0.216 nan 8.380 nan 0.000 0.480 968 I N 3.112 123.632 120.570 -0.083 0.000 2.335 968 I HA -0.300 3.870 4.170 -0.000 0.000 0.251 968 I C 1.920 178.027 176.117 -0.018 0.000 1.129 968 I CA 1.485 62.763 61.300 -0.038 0.000 1.402 968 I CB -0.024 37.946 38.000 -0.049 0.000 1.069 968 I HN 0.713 nan 8.210 nan 0.000 0.424 969 T N -3.575 110.960 114.554 -0.031 0.000 3.085 969 T HA -0.140 4.210 4.350 -0.000 0.000 0.263 969 T C 1.437 176.269 174.700 0.220 0.000 1.127 969 T CA 0.988 63.123 62.100 0.060 0.000 1.103 969 T CB -0.754 68.147 68.868 0.055 0.000 0.921 969 T HN 0.554 nan 8.240 nan 0.000 0.510 970 H N -0.014 119.082 119.070 0.044 0.000 2.539 970 H HA 0.365 4.921 4.556 -0.000 0.000 0.267 970 H C 0.132 175.504 175.328 0.073 0.000 0.982 970 H CA -0.610 55.469 56.048 0.053 0.000 1.146 970 H CB 0.141 29.932 29.762 0.049 0.000 1.382 970 H HN 0.300 nan 8.280 nan 0.000 0.577 971 L N 2.379 123.722 121.223 0.200 0.000 2.319 971 L HA 0.068 4.408 4.340 -0.000 0.000 0.280 971 L C 0.229 177.237 176.870 0.230 0.000 1.099 971 L CA -0.079 54.871 54.840 0.184 0.000 0.828 971 L CB 1.064 43.210 42.059 0.146 0.000 1.150 971 L HN 0.194 nan 8.230 nan 0.000 0.442 972 Q N 4.147 124.032 119.800 0.142 0.000 2.327 972 Q HA 0.283 4.623 4.340 -0.000 0.000 0.254 972 Q C -0.727 175.354 176.000 0.135 0.000 0.952 972 Q CA -0.191 55.653 55.803 0.067 0.000 0.884 972 Q CB 1.033 29.720 28.738 -0.084 0.000 1.224 972 Q HN 0.556 nan 8.270 nan 0.000 0.422 973 H N -1.323 117.749 119.070 0.004 0.000 3.014 973 H HA 0.413 4.969 4.556 -0.000 0.000 0.337 973 H C -0.886 174.452 175.328 0.016 0.000 1.320 973 H CA -1.172 54.891 56.048 0.025 0.000 1.128 973 H CB 0.292 30.076 29.762 0.036 0.000 1.862 973 H HN 0.854 nan 8.280 nan 0.000 0.536 974 C N 0.501 119.849 119.300 0.079 0.000 2.325 974 C HA 0.697 5.157 4.460 -0.000 0.000 0.370 974 C C 1.524 176.565 174.990 0.084 0.000 1.217 974 C CA 0.183 59.211 59.018 0.016 0.000 2.254 974 C CB 0.847 28.612 27.740 0.042 0.000 2.282 974 C HN 0.933 nan 8.230 nan 0.000 0.564 975 T N -2.458 112.121 114.554 0.041 0.000 3.132 975 T HA 0.210 4.560 4.350 -0.000 0.000 0.274 975 T C 0.333 175.070 174.700 0.062 0.000 1.011 975 T CA -0.221 61.918 62.100 0.065 0.000 0.899 975 T CB -1.172 67.715 68.868 0.032 0.000 1.089 975 T HN 0.847 nan 8.240 nan 0.000 0.543 976 C N 2.789 122.125 119.300 0.061 0.000 2.563 976 C HA 0.256 4.715 4.460 -0.000 0.000 0.411 976 C C 1.999 177.038 174.990 0.082 0.000 1.386 976 C CA -0.423 58.630 59.018 0.058 0.000 1.703 976 C CB -0.426 27.348 27.740 0.057 0.000 2.596 976 C HN 0.626 nan 8.230 nan 0.000 0.605 977 V N -0.139 119.813 119.914 0.064 0.000 3.427 977 V HA 0.185 4.304 4.120 -0.000 0.000 0.305 977 V C 0.629 176.740 176.094 0.029 0.000 1.412 977 V CA 0.261 62.607 62.300 0.076 0.000 1.086 977 V CB -0.800 31.065 31.823 0.069 0.000 0.964 977 V HN 0.899 nan 8.190 nan 0.000 0.439 978 D N 1.423 121.831 120.400 0.014 0.000 2.509 978 D HA 0.111 4.751 4.640 -0.000 0.000 0.275 978 D C 0.471 176.758 176.300 -0.022 0.000 1.189 978 D CA 0.382 54.367 54.000 -0.024 0.000 1.098 978 D CB 0.020 40.810 40.800 -0.017 0.000 1.177 978 D HN 0.254 nan 8.370 nan 0.000 0.599 979 D N -1.662 118.722 120.400 -0.026 0.000 2.395 979 D HA 0.076 4.716 4.640 -0.000 0.000 0.226 979 D C 0.128 176.447 176.300 0.032 0.000 1.146 979 D CA -0.727 53.269 54.000 -0.008 0.000 0.830 979 D CB -1.241 39.541 40.800 -0.030 0.000 0.958 979 D HN 0.434 nan 8.370 nan 0.000 0.501 980 C N 0.735 120.057 119.300 0.037 0.000 4.356 980 C HA -0.164 4.296 4.460 -0.000 0.000 0.296 980 C C 1.945 176.957 174.990 0.036 0.000 1.424 980 C CA 0.846 59.891 59.018 0.045 0.000 2.000 980 C CB -3.262 24.522 27.740 0.073 0.000 1.262 980 C HN 0.620 nan 8.230 nan 0.000 0.789 981 S N -0.795 114.918 115.700 0.021 0.000 2.548 981 S HA 0.202 4.672 4.470 -0.000 0.000 0.215 981 S C 0.678 175.277 174.600 -0.002 0.000 0.976 981 S CA 0.626 58.835 58.200 0.015 0.000 0.908 981 S CB 0.078 63.285 63.200 0.012 0.000 0.781 981 S HN 1.275 nan 8.310 nan 0.000 0.519 982 S N 1.778 117.474 115.700 -0.007 0.000 2.610 982 S HA 0.382 4.852 4.470 -0.000 0.000 0.273 982 S C 1.152 175.732 174.600 -0.033 0.000 1.274 982 S CA -0.026 58.163 58.200 -0.019 0.000 1.023 982 S CB 1.360 64.551 63.200 -0.015 0.000 0.962 982 S HN 0.447 nan 8.310 nan 0.000 0.523 983 S N 1.456 117.130 115.700 -0.044 0.000 2.507 983 S HA -0.118 4.352 4.470 -0.000 0.000 0.235 983 S C 1.320 175.886 174.600 -0.058 0.000 0.988 983 S CA 1.036 59.197 58.200 -0.065 0.000 0.944 983 S CB -0.840 62.319 63.200 -0.068 0.000 0.762 983 S HN 0.821 nan 8.310 nan 0.000 0.526 984 N N 0.835 119.510 118.700 -0.041 0.000 2.494 984 N HA 0.022 4.762 4.740 -0.000 0.000 0.182 984 N C 0.396 175.885 175.510 -0.035 0.000 1.076 984 N CA 0.194 53.222 53.050 -0.037 0.000 0.908 984 N CB -0.398 38.072 38.487 -0.027 0.000 0.967 984 N HN 0.557 nan 8.380 nan 0.000 0.449 985 C N 0.989 120.271 119.300 -0.029 0.000 2.592 985 C HA 0.026 4.486 4.460 -0.000 0.000 0.408 985 C C 2.179 177.150 174.990 -0.032 0.000 1.436 985 C CA -0.593 58.415 59.018 -0.016 0.000 1.595 985 C CB -1.597 26.143 27.740 -0.001 0.000 2.487 985 C HN 0.568 nan 8.230 nan 0.000 0.610 986 L N 5.535 126.735 121.223 -0.038 0.000 2.079 986 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 986 L C 2.417 179.254 176.870 -0.056 0.000 1.081 986 L CA 2.324 57.125 54.840 -0.065 0.000 0.752 986 L CB -0.246 41.755 42.059 -0.096 0.000 0.896 986 L HN 0.937 nan 8.230 nan 0.000 0.433 987 C N -0.219 119.076 119.300 -0.008 0.000 2.446 987 C HA -0.053 4.407 4.460 -0.000 0.000 0.277 987 C C 2.811 177.829 174.990 0.047 0.000 1.275 987 C CA 0.490 59.533 59.018 0.042 0.000 1.727 987 C CB -1.951 25.853 27.740 0.107 0.000 2.010 987 C HN 0.764 nan 8.230 nan 0.000 0.486 988 G N 0.065 108.868 108.800 0.005 0.000 2.476 988 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 988 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 988 G C 1.583 176.432 174.900 -0.085 0.000 1.164 988 G CA 0.813 45.879 45.100 -0.058 0.000 0.768 988 G HN 0.702 nan 8.290 nan 0.000 0.560 989 Q N -0.750 119.003 119.800 -0.078 0.000 2.167 989 Q HA 0.039 4.379 4.340 -0.000 0.000 0.202 989 Q C 2.529 178.484 176.000 -0.075 0.000 0.970 989 Q CA 0.492 56.243 55.803 -0.085 0.000 0.855 989 Q CB -0.205 28.483 28.738 -0.083 0.000 0.911 989 Q HN 0.338 nan 8.270 nan 0.000 0.438 990 L N 0.461 121.622 121.223 -0.103 0.000 2.127 990 L HA -0.124 4.216 4.340 -0.000 0.000 0.211 990 L C 1.768 178.648 176.870 0.016 0.000 1.089 990 L CA 1.693 56.408 54.840 -0.208 0.000 0.757 990 L CB -0.396 41.401 42.059 -0.436 0.000 0.899 990 L HN 0.016 nan 8.230 nan 0.000 0.434 991 S N -1.038 114.762 115.700 0.167 0.000 2.701 991 S HA 0.165 4.635 4.470 -0.000 0.000 0.220 991 S C 1.381 176.154 174.600 0.287 0.000 0.954 991 S CA 0.501 58.903 58.200 0.335 0.000 0.936 991 S CB -0.075 63.289 63.200 0.274 0.000 0.777 991 S HN 0.405 nan 8.310 nan 0.000 0.518 992 I N -0.779 119.870 120.570 0.131 0.000 4.639 992 I HA -0.398 3.772 4.170 -0.000 0.000 0.047 992 I C 0.520 176.540 176.117 -0.161 0.000 0.623 992 I CA 1.811 63.150 61.300 0.065 0.000 0.827 992 I CB -0.818 37.336 38.000 0.255 0.000 0.758 992 I HN 0.481 nan 8.210 nan 0.000 0.158 993 R N 0.808 121.018 120.500 -0.484 0.000 2.799 993 R HA 0.651 4.991 4.340 -0.000 0.000 0.270 993 R C -0.751 175.071 176.300 -0.796 0.000 1.010 993 R CA -0.437 55.276 56.100 -0.645 0.000 0.916 993 R CB 1.823 31.664 30.300 -0.766 0.000 1.228 993 R HN 0.245 nan 8.270 nan 0.000 0.469 994 C N 1.824 120.834 119.300 -0.485 0.000 2.638 994 C HA 0.197 4.657 4.460 -0.000 0.000 0.410 994 C C 0.466 175.155 174.990 -0.502 0.000 1.404 994 C CA -0.413 58.375 59.018 -0.384 0.000 1.651 994 C CB -1.250 26.402 27.740 -0.147 0.000 2.495 994 C HN 0.864 nan 8.230 nan 0.000 0.606 995 W N 3.367 124.521 121.300 -0.243 0.000 3.290 995 W HA 0.242 4.902 4.660 -0.000 0.000 0.287 995 W C 0.170 176.608 176.519 -0.134 0.000 1.288 995 W CA -0.588 56.661 57.345 -0.159 0.000 1.725 995 W CB -0.256 29.164 29.460 -0.067 0.000 1.103 995 W HN 0.610 nan 8.180 nan 0.000 0.670 996 Y N 2.330 122.713 120.300 0.139 0.000 2.313 996 Y HA 0.166 4.716 4.550 -0.000 0.000 0.332 996 Y C 0.907 176.850 175.900 0.072 0.000 1.071 996 Y CA -2.003 56.153 58.100 0.093 0.000 1.169 996 Y CB 0.033 38.544 38.460 0.086 0.000 1.192 996 Y HN -0.066 nan 8.280 nan 0.000 0.487 997 D N 1.337 121.882 120.400 0.242 0.000 2.447 997 D HA 0.072 4.712 4.640 -0.000 0.000 0.265 997 D C 0.916 177.289 176.300 0.122 0.000 1.250 997 D CA -0.548 53.540 54.000 0.148 0.000 1.046 997 D CB 0.549 41.422 40.800 0.122 0.000 1.095 997 D HN 0.569 nan 8.370 nan 0.000 0.555 998 K N -1.111 119.338 120.400 0.082 0.000 2.360 998 K HA -0.113 4.207 4.320 -0.000 0.000 0.201 998 K C 0.021 176.652 176.600 0.052 0.000 1.046 998 K CA 1.128 57.450 56.287 0.060 0.000 0.945 998 K CB -0.135 32.389 32.500 0.041 0.000 0.750 998 K HN 0.246 nan 8.250 nan 0.000 0.464 999 D N 0.324 120.760 120.400 0.060 0.000 2.363 999 D HA 0.092 4.732 4.640 -0.000 0.000 0.214 999 D C 0.688 177.015 176.300 0.045 0.000 1.093 999 D CA 0.682 54.712 54.000 0.048 0.000 0.837 999 D CB 0.946 41.777 40.800 0.052 0.000 0.948 999 D HN 0.503 nan 8.370 nan 0.000 0.507 1000 G N 1.790 110.619 108.800 0.048 0.000 2.143 1000 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.249 1000 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.249 1000 G C 0.270 175.213 174.900 0.072 0.000 0.981 1000 G CA -0.331 44.754 45.100 -0.025 0.000 0.665 1000 G HN 0.265 nan 8.290 nan 0.000 0.528 1001 R N -0.376 120.222 120.500 0.162 0.000 2.474 1001 R HA 0.599 4.939 4.340 -0.000 0.000 0.295 1001 R C 0.829 177.262 176.300 0.222 0.000 0.980 1001 R CA -0.933 55.291 56.100 0.206 0.000 0.934 1001 R CB 1.170 31.559 30.300 0.149 0.000 1.101 1001 R HN 0.210 nan 8.270 nan 0.000 0.469 1002 L N 3.893 125.187 121.223 0.118 0.000 2.540 1002 L HA -0.010 4.330 4.340 -0.000 0.000 0.276 1002 L C 0.536 177.458 176.870 0.086 0.000 1.212 1002 L CA 0.176 54.979 54.840 -0.061 0.000 0.893 1002 L CB -0.060 41.666 42.059 -0.556 0.000 1.138 1002 L HN 0.380 nan 8.230 nan 0.000 0.491 1003 L N 3.596 124.940 121.223 0.203 0.000 2.506 1003 L HA -0.098 4.241 4.340 -0.000 0.000 0.281 1003 L C 1.319 178.319 176.870 0.216 0.000 1.228 1003 L CA -0.193 54.789 54.840 0.237 0.000 0.850 1003 L CB 0.209 42.471 42.059 0.339 0.000 1.110 1003 L HN 0.651 nan 8.230 nan 0.000 0.496 1004 Q N 1.101 121.001 119.800 0.166 0.000 2.181 1004 Q HA -0.188 4.152 4.340 -0.000 0.000 0.205 1004 Q C 1.560 177.648 176.000 0.147 0.000 0.980 1004 Q CA 1.499 57.384 55.803 0.136 0.000 0.862 1004 Q CB -0.079 28.721 28.738 0.104 0.000 0.905 1004 Q HN 0.638 nan 8.270 nan 0.000 0.429 1005 E N -0.175 120.132 120.200 0.177 0.000 2.476 1005 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 1005 E C -0.377 176.290 176.600 0.110 0.000 1.064 1005 E CA -0.379 56.110 56.400 0.147 0.000 0.866 1005 E CB -0.374 29.422 29.700 0.160 0.000 0.952 1005 E HN 0.274 nan 8.360 nan 0.000 0.492 1006 F N 3.302 123.225 119.950 -0.046 0.000 2.608 1006 F HA 0.014 4.541 4.527 -0.000 0.000 0.380 1006 F C 0.655 176.282 175.800 -0.288 0.000 1.083 1006 F CA -0.298 57.508 58.000 -0.324 0.000 1.266 1006 F CB 0.424 39.249 39.000 -0.291 0.000 1.076 1006 F HN -0.151 nan 8.300 nan 0.000 0.574 1007 N N 6.096 124.224 118.700 -0.953 0.000 2.400 1007 N HA -0.031 4.709 4.740 -0.000 0.000 0.267 1007 N C 0.496 175.750 175.510 -0.426 0.000 1.208 1007 N CA 0.190 52.894 53.050 -0.577 0.000 0.951 1007 N CB 0.396 38.545 38.487 -0.563 0.000 1.227 1007 N HN 0.582 nan 8.380 nan 0.000 0.488 1008 K N 3.207 123.563 120.400 -0.073 0.000 2.459 1008 K HA 0.011 4.331 4.320 -0.000 0.000 0.193 1008 K C 1.561 178.200 176.600 0.064 0.000 1.030 1008 K CA 0.411 56.760 56.287 0.102 0.000 1.026 1008 K CB 0.334 32.921 32.500 0.145 0.000 0.809 1008 K HN 0.683 nan 8.250 nan 0.000 0.504 1009 I N -2.411 118.156 120.570 -0.005 0.000 2.729 1009 I HA 0.095 4.265 4.170 -0.000 0.000 0.256 1009 I C 0.270 176.386 176.117 -0.002 0.000 1.115 1009 I CA 0.386 61.696 61.300 0.017 0.000 1.446 1009 I CB 0.206 38.214 38.000 0.012 0.000 1.176 1009 I HN -0.165 nan 8.210 nan 0.000 0.446 1010 E N 2.891 123.049 120.200 -0.069 0.000 3.037 1010 E HA 0.390 4.740 4.350 -0.000 0.000 0.220 1010 E C -2.461 174.030 176.600 -0.182 0.000 1.142 1010 E CA -2.026 54.327 56.400 -0.078 0.000 0.888 1010 E CB 1.039 30.703 29.700 -0.061 0.000 1.329 1010 E HN 0.266 nan 8.360 nan 0.000 0.409 1011 P HA 0.066 nan 4.420 nan 0.000 0.268 1011 P C -2.289 174.854 177.300 -0.262 0.000 1.205 1011 P CA -0.910 61.980 63.100 -0.351 0.000 0.771 1011 P CB 0.021 31.712 31.700 -0.015 0.000 0.858 1012 P HA 0.149 nan 4.420 nan 0.000 0.274 1012 P C -0.725 176.599 177.300 0.040 0.000 1.246 1012 P CA -0.313 62.717 63.100 -0.117 0.000 0.795 1012 P CB 0.498 32.151 31.700 -0.079 0.000 1.006 1013 L N 1.451 122.762 121.223 0.147 0.000 2.410 1013 L HA 0.163 4.503 4.340 -0.000 0.000 0.273 1013 L C 0.753 177.754 176.870 0.218 0.000 1.144 1013 L CA 0.446 55.386 54.840 0.166 0.000 0.863 1013 L CB -0.556 41.665 42.059 0.270 0.000 1.140 1013 L HN 0.243 nan 8.230 nan 0.000 0.463 1014 I N 3.901 124.534 120.570 0.104 0.000 2.331 1014 I HA 0.229 4.399 4.170 -0.000 0.000 0.292 1014 I C -0.603 175.530 176.117 0.025 0.000 0.998 1014 I CA -0.176 61.218 61.300 0.157 0.000 1.267 1014 I CB 0.615 38.686 38.000 0.119 0.000 1.386 1014 I HN 0.351 nan 8.210 nan 0.000 0.476 1015 F N 5.127 125.202 119.950 0.208 0.000 2.332 1015 F HA 0.336 4.863 4.527 -0.000 0.000 0.368 1015 F C 0.731 176.624 175.800 0.156 0.000 1.110 1015 F CA -0.622 57.500 58.000 0.203 0.000 1.087 1015 F CB 0.772 39.859 39.000 0.145 0.000 1.235 1015 F HN 0.437 nan 8.300 nan 0.000 0.470 1016 E N 1.555 121.915 120.200 0.267 0.000 2.371 1016 E HA 0.221 4.571 4.350 -0.000 0.000 0.257 1016 E C -0.365 176.360 176.600 0.208 0.000 1.134 1016 E CA -0.662 55.877 56.400 0.233 0.000 0.919 1016 E CB 0.985 30.793 29.700 0.180 0.000 1.025 1016 E HN 0.509 nan 8.360 nan 0.000 0.438 1017 C N 2.205 121.609 119.300 0.174 0.000 2.700 1017 C HA 0.123 4.583 4.460 -0.000 0.000 0.397 1017 C C 0.755 175.819 174.990 0.123 0.000 1.301 1017 C CA -0.316 58.791 59.018 0.148 0.000 2.219 1017 C CB -0.903 26.917 27.740 0.133 0.000 2.699 1017 C HN 0.765 nan 8.230 nan 0.000 0.669 1018 N N 1.464 120.234 118.700 0.115 0.000 3.102 1018 N HA 0.189 4.929 4.740 -0.000 0.000 0.299 1018 N C 0.269 175.810 175.510 0.051 0.000 1.482 1018 N CA -0.586 52.515 53.050 0.085 0.000 0.785 1018 N CB 0.801 39.351 38.487 0.104 0.000 1.680 1018 N HN 0.696 nan 8.380 nan 0.000 0.594 1019 Q N -0.666 119.148 119.800 0.024 0.000 2.364 1019 Q HA -0.053 4.287 4.340 -0.000 0.000 0.209 1019 Q C 1.337 177.309 176.000 -0.046 0.000 0.977 1019 Q CA 1.717 57.514 55.803 -0.011 0.000 0.885 1019 Q CB -0.392 28.337 28.738 -0.016 0.000 0.941 1019 Q HN 0.672 nan 8.270 nan 0.000 0.464 1020 A N 0.739 123.519 122.820 -0.066 0.000 2.072 1020 A HA 0.076 4.396 4.320 -0.000 0.000 0.216 1020 A C 1.154 178.626 177.584 -0.187 0.000 1.156 1020 A CA 0.190 52.094 52.037 -0.221 0.000 0.701 1020 A CB -0.284 18.493 19.000 -0.372 0.000 0.816 1020 A HN 0.492 nan 8.150 nan 0.000 0.458 1021 C N 0.779 120.097 119.300 0.029 0.000 2.703 1021 C HA 0.265 4.725 4.460 -0.000 0.000 0.411 1021 C C 2.342 177.389 174.990 0.094 0.000 1.290 1021 C CA 0.442 59.547 59.018 0.144 0.000 2.054 1021 C CB 0.583 28.412 27.740 0.148 0.000 2.732 1021 C HN 0.683 nan 8.230 nan 0.000 0.650 1022 S N -0.003 115.776 115.700 0.133 0.000 2.527 1022 S HA -0.027 4.443 4.470 -0.000 0.000 0.222 1022 S C 0.769 175.453 174.600 0.139 0.000 0.985 1022 S CA 0.277 58.541 58.200 0.106 0.000 0.921 1022 S CB -0.830 62.439 63.200 0.116 0.000 0.772 1022 S HN 0.925 nan 8.310 nan 0.000 0.529 1023 C N -0.069 119.330 119.300 0.166 0.000 2.633 1023 C HA 0.635 5.095 4.460 -0.000 0.000 0.345 1023 C C 0.565 175.737 174.990 0.303 0.000 1.384 1023 C CA -1.717 57.457 59.018 0.260 0.000 2.418 1023 C CB -1.128 26.728 27.740 0.193 0.000 2.425 1023 C HN 0.542 nan 8.230 nan 0.000 0.705 1024 W N 0.038 121.352 121.300 0.025 0.000 2.215 1024 W HA 0.526 5.186 4.660 -0.000 0.000 0.342 1024 W C 1.729 178.259 176.519 0.019 0.000 1.237 1024 W CA -0.430 56.926 57.345 0.019 0.000 1.283 1024 W CB 0.148 29.617 29.460 0.015 0.000 1.131 1024 W HN 0.759 nan 8.180 nan 0.000 0.606 1025 R N 2.051 122.669 120.500 0.196 0.000 2.249 1025 R HA -0.180 4.160 4.340 -0.000 0.000 0.230 1025 R C 1.084 177.464 176.300 0.134 0.000 1.121 1025 R CA 1.812 57.983 56.100 0.118 0.000 0.997 1025 R CB -0.702 29.631 30.300 0.055 0.000 0.867 1025 R HN 0.505 nan 8.270 nan 0.000 0.465 1026 N N -0.318 118.498 118.700 0.195 0.000 2.279 1026 N HA -0.004 4.736 4.740 -0.000 0.000 0.226 1026 N C 0.119 175.688 175.510 0.098 0.000 1.126 1026 N CA 0.131 53.258 53.050 0.127 0.000 0.846 1026 N CB -1.169 37.392 38.487 0.123 0.000 1.050 1026 N HN 0.333 nan 8.380 nan 0.000 0.502 1027 C N 0.290 119.662 119.300 0.120 0.000 2.705 1027 C HA 0.339 4.799 4.460 -0.000 0.000 0.348 1027 C C 1.554 176.588 174.990 0.074 0.000 1.386 1027 C CA -0.694 58.380 59.018 0.093 0.000 2.361 1027 C CB 0.767 28.579 27.740 0.119 0.000 2.486 1027 C HN 0.264 nan 8.230 nan 0.000 0.728 1028 K N 0.934 121.381 120.400 0.077 0.000 2.525 1028 K HA -0.009 4.311 4.320 -0.000 0.000 0.192 1028 K C 0.460 177.158 176.600 0.163 0.000 1.029 1028 K CA 0.712 57.053 56.287 0.090 0.000 1.029 1028 K CB -0.594 31.959 32.500 0.088 0.000 0.814 1028 K HN 0.730 nan 8.250 nan 0.000 0.503 1029 N N 1.159 119.965 118.700 0.176 0.000 2.635 1029 N HA 0.089 4.829 4.740 -0.000 0.000 0.307 1029 N C -0.496 175.145 175.510 0.218 0.000 1.433 1029 N CA -0.066 53.156 53.050 0.286 0.000 0.973 1029 N CB 0.186 38.807 38.487 0.222 0.000 1.304 1029 N HN -0.045 nan 8.380 nan 0.000 0.507 1030 R N -0.468 120.083 120.500 0.086 0.000 2.637 1030 R HA 0.212 4.552 4.340 -0.000 0.000 0.446 1030 R C 0.624 176.845 176.300 -0.131 0.000 1.024 1030 R CA -0.017 56.090 56.100 0.012 0.000 1.080 1030 R CB 0.466 30.782 30.300 0.026 0.000 1.421 1030 R HN 0.016 nan 8.270 nan 0.000 0.593 1031 V N -0.050 119.674 119.914 -0.316 0.000 2.244 1031 V HA -0.226 3.894 4.120 -0.000 0.000 0.244 1031 V C 2.120 177.903 176.094 -0.518 0.000 1.042 1031 V CA 1.858 63.879 62.300 -0.465 0.000 1.006 1031 V CB -0.090 31.222 31.823 -0.853 0.000 0.641 1031 V HN 0.145 nan 8.190 nan 0.000 0.446 1032 V N 1.226 120.801 119.914 -0.565 0.000 2.343 1032 V HA -0.307 3.812 4.120 -0.000 0.000 0.247 1032 V C 2.601 178.381 176.094 -0.523 0.000 1.051 1032 V CA 2.325 64.065 62.300 -0.932 0.000 1.036 1032 V CB -1.016 30.444 31.823 -0.604 0.000 0.654 1032 V HN 0.828 nan 8.190 nan 0.000 0.451 1033 Q N -0.201 119.444 119.800 -0.258 0.000 2.364 1033 Q HA -0.129 4.211 4.340 -0.000 0.000 0.207 1033 Q C 1.900 177.842 176.000 -0.096 0.000 0.970 1033 Q CA 1.789 57.511 55.803 -0.135 0.000 0.888 1033 Q CB -0.385 28.313 28.738 -0.066 0.000 0.951 1033 Q HN 0.534 nan 8.270 nan 0.000 0.469 1034 S N 0.182 115.808 115.700 -0.123 0.000 2.527 1034 S HA 0.272 4.742 4.470 -0.000 0.000 0.222 1034 S C 0.826 175.426 174.600 0.001 0.000 0.985 1034 S CA 0.426 58.593 58.200 -0.054 0.000 0.921 1034 S CB 0.111 63.278 63.200 -0.055 0.000 0.772 1034 S HN 0.815 nan 8.310 nan 0.000 0.529 1035 G N 1.437 110.244 108.800 0.012 0.000 2.698 1035 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.225 1035 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.225 1035 G C -0.488 174.599 174.900 0.313 0.000 1.345 1035 G CA -0.755 44.448 45.100 0.172 0.000 0.871 1035 G HN 0.314 nan 8.290 nan 0.000 0.540 1036 I N 1.327 122.034 120.570 0.229 0.000 2.556 1036 I HA 0.190 4.360 4.170 -0.000 0.000 0.284 1036 I C 1.227 177.395 176.117 0.084 0.000 1.114 1036 I CA -0.102 61.271 61.300 0.121 0.000 1.418 1036 I CB 1.073 39.101 38.000 0.048 0.000 1.394 1036 I HN 0.458 nan 8.210 nan 0.000 0.552 1037 K N 4.822 125.258 120.400 0.059 0.000 2.435 1037 K HA 0.174 4.494 4.320 -0.000 0.000 0.199 1037 K C 0.096 176.703 176.600 0.012 0.000 1.153 1037 K CA 0.363 56.675 56.287 0.042 0.000 0.974 1037 K CB 0.446 32.981 32.500 0.058 0.000 0.997 1037 K HN 0.555 nan 8.250 nan 0.000 0.547 1038 V N 0.204 120.109 119.914 -0.015 0.000 2.743 1038 V HA 0.441 4.561 4.120 -0.000 0.000 0.301 1038 V C -0.013 176.069 176.094 -0.019 0.000 1.057 1038 V CA -1.032 61.255 62.300 -0.021 0.000 1.006 1038 V CB 1.158 32.957 31.823 -0.041 0.000 1.024 1038 V HN 0.011 nan 8.190 nan 0.000 0.473 1039 R N 3.189 123.681 120.500 -0.014 0.000 2.234 1039 R HA 0.660 5.000 4.340 -0.000 0.000 0.324 1039 R C -0.801 175.491 176.300 -0.014 0.000 1.054 1039 R CA -0.246 55.848 56.100 -0.011 0.000 0.912 1039 R CB 0.709 31.003 30.300 -0.010 0.000 1.030 1039 R HN 0.697 nan 8.270 nan 0.000 0.455 1040 L N 1.626 122.846 121.223 -0.005 0.000 2.279 1040 L HA 0.526 4.866 4.340 -0.000 0.000 0.262 1040 L C -0.347 176.534 176.870 0.018 0.000 1.019 1040 L CA -0.949 53.894 54.840 0.005 0.000 0.823 1040 L CB 1.970 44.038 42.059 0.016 0.000 1.358 1040 L HN 0.483 nan 8.230 nan 0.000 0.432 1041 Q N 1.472 121.296 119.800 0.039 0.000 2.289 1041 Q HA 0.386 4.726 4.340 -0.000 0.000 0.270 1041 Q C -1.818 174.266 176.000 0.139 0.000 1.038 1041 Q CA -0.850 54.987 55.803 0.057 0.000 0.812 1041 Q CB 2.749 31.502 28.738 0.024 0.000 1.300 1041 Q HN 0.505 nan 8.270 nan 0.000 0.427 1042 L N 5.789 127.070 121.223 0.097 0.000 2.319 1042 L HA 0.413 4.752 4.340 -0.000 0.000 0.280 1042 L C -1.446 175.564 176.870 0.233 0.000 1.099 1042 L CA 0.259 55.147 54.840 0.080 0.000 0.828 1042 L CB 0.108 42.055 42.059 -0.187 0.000 1.150 1042 L HN 0.600 nan 8.230 nan 0.000 0.442 1043 Y N 2.629 123.015 120.300 0.144 0.000 2.588 1043 Y HA 0.705 5.255 4.550 -0.000 0.000 0.343 1043 Y C -0.730 175.335 175.900 0.275 0.000 1.065 1043 Y CA -1.605 56.623 58.100 0.214 0.000 1.038 1043 Y CB 0.876 39.393 38.460 0.095 0.000 1.297 1043 Y HN 0.579 nan 8.280 nan 0.000 0.467 1044 R N 2.481 122.965 120.500 -0.027 0.000 2.248 1044 R HA 0.321 4.661 4.340 -0.000 0.000 0.328 1044 R C -0.237 175.795 176.300 -0.446 0.000 1.067 1044 R CA 0.147 55.952 56.100 -0.492 0.000 0.924 1044 R CB 0.312 30.282 30.300 -0.550 0.000 1.013 1044 R HN 0.922 nan 8.270 nan 0.000 0.454 1045 T N 1.074 115.280 114.554 -0.581 0.000 2.828 1045 T HA 0.328 4.678 4.350 -0.000 0.000 0.290 1045 T C 1.376 175.965 174.700 -0.185 0.000 1.019 1045 T CA -0.201 61.698 62.100 -0.335 0.000 1.031 1045 T CB 1.480 70.177 68.868 -0.284 0.000 1.001 1045 T HN 0.551 nan 8.240 nan 0.000 0.531 1046 A N 1.232 124.007 122.820 -0.075 0.000 1.898 1046 A HA 0.039 4.359 4.320 -0.000 0.000 0.216 1046 A C 2.090 179.625 177.584 -0.082 0.000 1.181 1046 A CA 1.057 53.056 52.037 -0.063 0.000 0.620 1046 A CB -0.401 18.588 19.000 -0.019 0.000 0.819 1046 A HN 0.886 nan 8.150 nan 0.000 0.442 1047 K N -2.386 117.969 120.400 -0.075 0.000 2.517 1047 K HA 0.386 4.706 4.320 -0.000 0.000 0.210 1047 K C 0.328 176.886 176.600 -0.069 0.000 1.166 1047 K CA 0.035 56.286 56.287 -0.060 0.000 1.030 1047 K CB 0.696 33.183 32.500 -0.022 0.000 0.974 1047 K HN 0.376 nan 8.250 nan 0.000 0.585 1048 M N 0.543 120.084 119.600 -0.098 0.000 2.502 1048 M HA 0.180 4.660 4.480 -0.000 0.000 0.351 1048 M C 0.500 176.726 176.300 -0.124 0.000 1.118 1048 M CA -0.095 55.152 55.300 -0.087 0.000 0.952 1048 M CB 1.491 34.065 32.600 -0.044 0.000 1.424 1048 M HN 0.312 nan 8.290 nan 0.000 0.529 1049 G N 1.126 109.804 108.800 -0.204 0.000 2.512 1049 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.254 1049 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.254 1049 G C -0.972 173.697 174.900 -0.386 0.000 1.199 1049 G CA -0.560 44.364 45.100 -0.292 0.000 0.941 1049 G HN 0.482 nan 8.290 nan 0.000 0.569 1050 W N 0.987 122.238 121.300 -0.082 0.000 2.184 1050 W HA 0.550 5.210 4.660 -0.000 0.000 0.338 1050 W C 0.867 177.291 176.519 -0.158 0.000 1.257 1050 W CA 0.648 57.885 57.345 -0.179 0.000 1.243 1050 W CB 1.248 30.595 29.460 -0.189 0.000 1.122 1050 W HN 1.013 nan 8.180 nan 0.000 0.585 1051 G N -0.198 108.560 108.800 -0.070 0.000 2.727 1051 G HA2 0.654 4.614 3.960 -0.000 0.000 0.289 1051 G HA3 0.654 4.614 3.960 -0.000 0.000 0.289 1051 G C -2.102 172.895 174.900 0.162 0.000 1.418 1051 G CA -0.855 44.232 45.100 -0.022 0.000 0.818 1051 G HN 0.303 nan 8.290 nan 0.000 0.486 1052 V N 0.403 120.505 119.914 0.313 0.000 2.604 1052 V HA 0.767 4.887 4.120 -0.000 0.000 0.305 1052 V C -0.031 176.263 176.094 0.333 0.000 1.043 1052 V CA -0.806 61.691 62.300 0.328 0.000 0.888 1052 V CB 1.573 33.521 31.823 0.209 0.000 0.995 1052 V HN 1.062 nan 8.190 nan 0.000 0.429 1053 R N 3.181 123.801 120.500 0.200 0.000 2.837 1053 R HA 0.909 5.249 4.340 -0.000 0.000 0.271 1053 R C -0.606 175.673 176.300 -0.035 0.000 0.993 1053 R CA -0.759 55.339 56.100 -0.003 0.000 0.931 1053 R CB 2.062 32.158 30.300 -0.340 0.000 1.206 1053 R HN 0.706 nan 8.270 nan 0.000 0.474 1054 A N 2.259 125.050 122.820 -0.048 0.000 2.450 1054 A HA 0.284 4.603 4.320 -0.000 0.000 0.255 1054 A C 0.529 178.080 177.584 -0.056 0.000 1.096 1054 A CA -0.629 51.384 52.037 -0.040 0.000 0.778 1054 A CB 0.066 19.047 19.000 -0.031 0.000 1.031 1054 A HN 0.776 nan 8.150 nan 0.000 0.494 1055 L N 1.333 122.532 121.223 -0.040 0.000 2.628 1055 L HA 0.146 4.486 4.340 -0.000 0.000 0.229 1055 L C 0.888 177.740 176.870 -0.029 0.000 1.137 1055 L CA 0.219 55.036 54.840 -0.039 0.000 0.909 1055 L CB -0.484 41.557 42.059 -0.030 0.000 1.137 1055 L HN 0.973 nan 8.230 nan 0.000 0.470 1056 Q N -1.497 118.289 119.800 -0.024 0.000 2.590 1056 Q HA 0.330 4.670 4.340 -0.000 0.000 0.295 1056 Q C -0.621 175.372 176.000 -0.012 0.000 0.973 1056 Q CA -0.911 54.882 55.803 -0.016 0.000 0.768 1056 Q CB 1.173 29.905 28.738 -0.010 0.000 1.479 1056 Q HN 0.028 nan 8.270 nan 0.000 0.419 1057 T N -0.305 114.245 114.554 -0.006 0.000 2.916 1057 T HA 0.518 4.868 4.350 -0.000 0.000 0.303 1057 T C 0.125 174.829 174.700 0.006 0.000 1.025 1057 T CA -0.239 61.861 62.100 0.001 0.000 1.142 1057 T CB -0.060 68.811 68.868 0.005 0.000 0.947 1057 T HN 0.459 nan 8.240 nan 0.000 0.544 1058 I N 4.160 124.737 120.570 0.011 0.000 2.439 1058 I HA 0.330 4.500 4.170 -0.000 0.000 0.283 1058 I C -2.522 173.615 176.117 0.034 0.000 1.023 1058 I CA -2.865 58.447 61.300 0.019 0.000 1.100 1058 I CB 2.139 40.146 38.000 0.011 0.000 1.238 1058 I HN 0.398 nan 8.210 nan 0.000 0.445 1059 P HA -0.037 nan 4.420 nan 0.000 0.267 1059 P C -0.485 176.857 177.300 0.070 0.000 1.200 1059 P CA -0.190 62.943 63.100 0.053 0.000 0.772 1059 P CB 0.469 32.203 31.700 0.057 0.000 0.855 1060 Q N 1.734 121.577 119.800 0.071 0.000 2.310 1060 Q HA 0.102 4.442 4.340 -0.000 0.000 0.315 1060 Q C 1.101 177.164 176.000 0.104 0.000 1.081 1060 Q CA 1.485 57.340 55.803 0.086 0.000 0.981 1060 Q CB -0.614 28.171 28.738 0.078 0.000 1.184 1060 Q HN 0.835 nan 8.270 nan 0.000 0.389 1061 G N 2.597 111.473 108.800 0.127 0.000 2.176 1061 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.253 1061 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.253 1061 G C 0.009 175.086 174.900 0.294 0.000 0.979 1061 G CA 0.169 45.356 45.100 0.146 0.000 0.641 1061 G HN 0.657 nan 8.290 nan 0.000 0.530 1062 T N 1.318 116.021 114.554 0.247 0.000 2.869 1062 T HA 0.457 4.807 4.350 -0.000 0.000 0.295 1062 T C 0.063 174.905 174.700 0.236 0.000 0.987 1062 T CA -0.196 62.041 62.100 0.229 0.000 1.109 1062 T CB 1.223 70.156 68.868 0.107 0.000 0.932 1062 T HN 0.535 nan 8.240 nan 0.000 0.518 1063 F N 4.685 124.627 119.950 -0.013 0.000 2.543 1063 F HA 0.190 4.717 4.527 -0.000 0.000 0.375 1063 F C 0.551 176.204 175.800 -0.246 0.000 1.075 1063 F CA -0.767 56.937 58.000 -0.493 0.000 1.225 1063 F CB 0.078 38.766 39.000 -0.521 0.000 1.099 1063 F HN 0.381 nan 8.300 nan 0.000 0.561 1064 I N 4.796 124.749 120.570 -1.028 0.000 2.962 1064 I HA 0.094 4.264 4.170 -0.000 0.000 0.246 1064 I C 0.705 176.207 176.117 -1.025 0.000 1.091 1064 I CA 0.917 61.779 61.300 -0.730 0.000 1.469 1064 I CB -0.942 36.864 38.000 -0.323 0.000 1.324 1064 I HN 0.728 nan 8.210 nan 0.000 0.461 1065 C N -0.860 117.790 119.300 -1.083 0.000 3.275 1065 C HA 0.580 5.040 4.460 -0.000 0.000 0.340 1065 C C -0.351 174.531 174.990 -0.180 0.000 1.366 1065 C CA -1.001 57.647 59.018 -0.616 0.000 1.227 1065 C CB 1.892 29.528 27.740 -0.173 0.000 1.512 1065 C HN 0.457 nan 8.230 nan 0.000 0.461 1066 E N -0.243 120.009 120.200 0.086 0.000 2.242 1066 E HA 0.385 4.735 4.350 -0.000 0.000 0.275 1066 E C -1.615 174.970 176.600 -0.024 0.000 1.002 1066 E CA -0.472 55.962 56.400 0.056 0.000 0.841 1066 E CB 1.124 30.874 29.700 0.083 0.000 1.109 1066 E HN 0.708 nan 8.360 nan 0.000 0.394 1067 Y N 4.144 124.271 120.300 -0.289 0.000 2.585 1067 Y HA 0.238 4.788 4.550 -0.000 0.000 0.354 1067 Y C -0.980 174.805 175.900 -0.192 0.000 1.024 1067 Y CA -0.183 57.771 58.100 -0.243 0.000 1.321 1067 Y CB 0.332 38.439 38.460 -0.587 0.000 1.151 1067 Y HN 0.178 nan 8.280 nan 0.000 0.525 1068 V N 5.725 125.451 119.914 -0.314 0.000 2.581 1068 V HA 0.894 5.013 4.120 -0.000 0.000 0.303 1068 V C 0.324 176.287 176.094 -0.217 0.000 1.041 1068 V CA 0.181 62.364 62.300 -0.195 0.000 0.907 1068 V CB 1.250 32.961 31.823 -0.187 0.000 0.994 1068 V HN 0.948 nan 8.190 nan 0.000 0.442 1069 G N 2.935 111.695 108.800 -0.066 0.000 2.393 1069 G HA2 0.301 4.261 3.960 -0.000 0.000 0.264 1069 G HA3 0.301 4.261 3.960 -0.000 0.000 0.264 1069 G C -1.280 173.647 174.900 0.045 0.000 1.221 1069 G CA -0.528 44.572 45.100 0.000 0.000 0.912 1069 G HN 0.615 nan 8.290 nan 0.000 0.483 1070 E N 0.479 120.749 120.200 0.116 0.000 2.194 1070 E HA 0.428 4.778 4.350 -0.000 0.000 0.284 1070 E C -0.237 176.437 176.600 0.123 0.000 1.035 1070 E CA -0.415 56.042 56.400 0.094 0.000 0.836 1070 E CB 0.547 30.365 29.700 0.196 0.000 1.070 1070 E HN 0.325 nan 8.360 nan 0.000 0.401 1071 L N 7.141 128.413 121.223 0.081 0.000 2.361 1071 L HA 0.280 4.620 4.340 -0.000 0.000 0.278 1071 L C 0.271 177.256 176.870 0.192 0.000 1.113 1071 L CA -0.061 54.865 54.840 0.143 0.000 0.849 1071 L CB -0.033 42.059 42.059 0.055 0.000 1.155 1071 L HN 0.533 nan 8.230 nan 0.000 0.452 1072 I N 0.010 120.747 120.570 0.277 0.000 2.969 1072 I HA 0.591 4.761 4.170 -0.000 0.000 0.307 1072 I C 0.139 176.467 176.117 0.352 0.000 1.149 1072 I CA -0.739 60.726 61.300 0.275 0.000 1.008 1072 I CB 2.295 40.409 38.000 0.191 0.000 1.232 1072 I HN 0.528 nan 8.210 nan 0.000 0.435 1073 S N 1.274 117.124 115.700 0.250 0.000 2.614 1073 S HA 0.129 4.599 4.470 -0.000 0.000 0.265 1073 S C 0.584 175.154 174.600 -0.050 0.000 1.303 1073 S CA 0.167 58.356 58.200 -0.018 0.000 1.000 1073 S CB 1.392 64.546 63.200 -0.078 0.000 0.935 1073 S HN 0.858 nan 8.310 nan 0.000 0.551 1074 D N 1.490 121.792 120.400 -0.165 0.000 2.149 1074 D HA -0.093 4.547 4.640 -0.000 0.000 0.198 1074 D C 2.061 178.331 176.300 -0.051 0.000 0.990 1074 D CA 1.785 55.732 54.000 -0.088 0.000 0.839 1074 D CB -0.546 40.183 40.800 -0.118 0.000 0.948 1074 D HN 0.706 nan 8.370 nan 0.000 0.460 1075 A N 0.202 122.984 122.820 -0.063 0.000 1.908 1075 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 1075 A C 2.157 179.742 177.584 0.003 0.000 1.181 1075 A CA 2.000 54.020 52.037 -0.028 0.000 0.627 1075 A CB -0.763 18.220 19.000 -0.029 0.000 0.818 1075 A HN 0.279 nan 8.150 nan 0.000 0.445 1076 E N 0.338 120.550 120.200 0.021 0.000 2.110 1076 E HA -0.047 4.303 4.350 -0.000 0.000 0.193 1076 E C 1.959 178.593 176.600 0.057 0.000 0.988 1076 E CA 1.516 57.946 56.400 0.049 0.000 0.804 1076 E CB -0.503 29.244 29.700 0.078 0.000 0.745 1076 E HN 0.463 nan 8.360 nan 0.000 0.458 1077 A N 0.824 123.674 122.820 0.050 0.000 1.940 1077 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 1077 A C 1.809 179.411 177.584 0.030 0.000 1.176 1077 A CA 1.874 53.941 52.037 0.049 0.000 0.631 1077 A CB -0.672 18.350 19.000 0.037 0.000 0.814 1077 A HN 0.267 nan 8.150 nan 0.000 0.446 1078 D N -0.993 119.416 120.400 0.015 0.000 2.310 1078 D HA -0.044 4.596 4.640 -0.000 0.000 0.212 1078 D C 1.601 177.909 176.300 0.014 0.000 0.965 1078 D CA 0.958 54.962 54.000 0.006 0.000 0.879 1078 D CB 0.148 40.946 40.800 -0.003 0.000 0.921 1078 D HN 0.251 nan 8.370 nan 0.000 0.510 1079 V N 0.017 119.947 119.914 0.026 0.000 3.644 1079 V HA 0.083 4.203 4.120 -0.000 0.000 0.267 1079 V C 0.627 176.748 176.094 0.044 0.000 1.277 1079 V CA 0.119 62.437 62.300 0.030 0.000 1.096 1079 V CB 0.191 32.032 31.823 0.030 0.000 0.828 1079 V HN -0.027 nan 8.190 nan 0.000 0.446 1080 R N 0.737 121.272 120.500 0.058 0.000 2.441 1080 R HA 0.233 4.573 4.340 -0.000 0.000 0.284 1080 R C 0.986 177.323 176.300 0.062 0.000 1.070 1080 R CA -0.223 55.929 56.100 0.085 0.000 1.047 1080 R CB 0.872 31.246 30.300 0.123 0.000 1.016 1080 R HN 0.391 nan 8.270 nan 0.000 0.477 1081 E N 0.747 120.990 120.200 0.072 0.000 2.072 1081 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 1081 E C -0.040 176.570 176.600 0.016 0.000 0.985 1081 E CA 1.046 57.470 56.400 0.040 0.000 0.801 1081 E CB 0.166 29.898 29.700 0.053 0.000 0.750 1081 E HN 0.407 nan 8.360 nan 0.000 0.452 1082 D N 0.677 121.095 120.400 0.031 0.000 2.381 1082 D HA 0.008 4.648 4.640 -0.000 0.000 0.235 1082 D C -0.591 175.723 176.300 0.023 0.000 1.068 1082 D CA -0.415 53.592 54.000 0.010 0.000 0.832 1082 D CB 1.030 41.840 40.800 0.015 0.000 1.101 1082 D HN -0.058 nan 8.370 nan 0.000 0.515 1083 D N 1.257 121.653 120.400 -0.006 0.000 2.368 1083 D HA 0.011 4.651 4.640 -0.000 0.000 0.218 1083 D C 0.762 177.056 176.300 -0.010 0.000 1.112 1083 D CA -0.151 53.852 54.000 0.005 0.000 0.834 1083 D CB 0.152 40.940 40.800 -0.020 0.000 0.953 1083 D HN 0.091 nan 8.370 nan 0.000 0.505 1084 S N -0.364 115.300 115.700 -0.060 0.000 2.442 1084 S HA -0.124 4.346 4.470 -0.000 0.000 0.236 1084 S C 0.284 174.625 174.600 -0.432 0.000 1.007 1084 S CA 0.678 58.736 58.200 -0.237 0.000 0.965 1084 S CB -0.358 62.595 63.200 -0.412 0.000 0.773 1084 S HN 0.454 nan 8.310 nan 0.000 0.504 1085 Y N 0.123 120.436 120.300 0.021 0.000 2.720 1085 Y HA 0.500 5.050 4.550 -0.000 0.000 0.268 1085 Y C -0.257 175.740 175.900 0.163 0.000 1.142 1085 Y CA -0.795 57.349 58.100 0.073 0.000 1.193 1085 Y CB 0.243 38.684 38.460 -0.031 0.000 1.176 1085 Y HN 0.070 nan 8.280 nan 0.000 0.542 1086 L N 0.771 122.090 121.223 0.161 0.000 2.275 1086 L HA 0.434 4.774 4.340 -0.000 0.000 0.288 1086 L C -1.270 175.613 176.870 0.022 0.000 1.046 1086 L CA -0.531 54.387 54.840 0.130 0.000 0.805 1086 L CB 0.484 42.583 42.059 0.066 0.000 1.193 1086 L HN 0.137 nan 8.230 nan 0.000 0.426 1087 F N 3.652 123.528 119.950 -0.123 0.000 2.427 1087 F HA 0.386 4.913 4.527 -0.000 0.000 0.348 1087 F C -0.236 175.483 175.800 -0.136 0.000 1.125 1087 F CA -0.786 57.032 58.000 -0.303 0.000 0.989 1087 F CB 0.941 39.451 39.000 -0.817 0.000 1.165 1087 F HN 0.483 nan 8.300 nan 0.000 0.442 1088 D N 6.226 126.478 120.400 -0.246 0.000 2.351 1088 D HA 0.257 4.897 4.640 -0.000 0.000 0.251 1088 D C 0.240 176.593 176.300 0.089 0.000 1.137 1088 D CA 0.261 54.224 54.000 -0.062 0.000 0.879 1088 D CB 1.131 41.850 40.800 -0.135 0.000 1.181 1088 D HN 0.403 nan 8.370 nan 0.000 0.448 1096 V N 5.044 124.798 119.914 -0.266 0.000 2.385 1096 V HA 0.416 4.536 4.120 -0.000 0.000 0.269 1096 V C -0.643 175.166 176.094 -0.475 0.000 1.043 1096 V CA -0.056 62.099 62.300 -0.241 0.000 0.906 1096 V CB -0.025 31.709 31.823 -0.149 0.000 0.995 1096 V HN 0.490 nan 8.190 nan 0.000 0.467 1097 Y N 2.499 122.766 120.300 -0.055 0.000 2.598 1097 Y HA 0.764 5.314 4.550 -0.000 0.000 0.340 1097 Y C 0.321 176.255 175.900 0.057 0.000 1.038 1097 Y CA -0.691 57.415 58.100 0.010 0.000 1.100 1097 Y CB 2.030 40.492 38.460 0.003 0.000 1.281 1097 Y HN 0.598 nan 8.280 nan 0.000 0.488 1098 C N 1.219 120.685 119.300 0.276 0.000 3.080 1098 C HA 0.639 5.099 4.460 -0.000 0.000 0.307 1098 C C -0.631 174.510 174.990 0.251 0.000 1.311 1098 C CA -1.190 57.956 59.018 0.214 0.000 1.533 1098 C CB 1.595 29.422 27.740 0.145 0.000 1.970 1098 C HN 0.601 nan 8.230 nan 0.000 0.467 1099 I N 2.010 122.732 120.570 0.255 0.000 2.355 1099 I HA 0.258 4.428 4.170 -0.000 0.000 0.288 1099 I C -0.784 175.523 176.117 0.316 0.000 0.999 1099 I CA 0.339 61.805 61.300 0.277 0.000 1.163 1099 I CB 0.892 39.080 38.000 0.314 0.000 1.316 1099 I HN 0.583 nan 8.210 nan 0.000 0.454 1100 D N 5.723 126.280 120.400 0.262 0.000 2.373 1100 D HA 0.404 5.044 4.640 -0.000 0.000 0.227 1100 D C 0.389 176.821 176.300 0.221 0.000 1.091 1100 D CA -0.304 53.847 54.000 0.252 0.000 0.840 1100 D CB 1.927 42.859 40.800 0.221 0.000 1.060 1100 D HN 0.617 nan 8.370 nan 0.000 0.502 1101 A N 4.266 127.214 122.820 0.213 0.000 2.379 1101 A HA 0.073 4.393 4.320 -0.000 0.000 0.236 1101 A C 1.847 179.294 177.584 -0.228 0.000 1.272 1101 A CA -0.123 51.912 52.037 -0.003 0.000 0.886 1101 A CB -0.054 18.855 19.000 -0.152 0.000 0.962 1101 A HN 0.451 nan 8.150 nan 0.000 0.504 1102 R N -0.273 120.121 120.500 -0.177 0.000 2.070 1102 R HA -0.150 4.190 4.340 -0.000 0.000 0.233 1102 R C 1.067 177.006 176.300 -0.601 0.000 1.137 1102 R CA 2.394 58.175 56.100 -0.532 0.000 0.945 1102 R CB -0.702 29.319 30.300 -0.466 0.000 0.845 1102 R HN 0.545 nan 8.270 nan 0.000 0.430 1103 Y N -2.405 117.812 120.300 -0.139 0.000 2.479 1103 Y HA 0.249 4.799 4.550 -0.000 0.000 0.283 1103 Y C -0.035 175.574 175.900 -0.484 0.000 1.109 1103 Y CA 0.087 58.015 58.100 -0.287 0.000 1.239 1103 Y CB 0.260 38.541 38.460 -0.298 0.000 1.108 1103 Y HN -0.093 nan 8.280 nan 0.000 0.548 1104 Y N -0.238 120.114 120.300 0.087 0.000 2.391 1104 Y HA 0.676 5.226 4.550 -0.000 0.000 0.341 1104 Y C 0.406 176.257 175.900 -0.081 0.000 0.965 1104 Y CA -1.263 56.845 58.100 0.013 0.000 1.067 1104 Y CB 2.091 40.550 38.460 -0.001 0.000 1.199 1104 Y HN -0.036 nan 8.280 nan 0.000 0.450 1105 G N 2.029 110.833 108.800 0.006 0.000 2.576 1105 G HA2 0.367 4.327 3.960 -0.000 0.000 0.290 1105 G HA3 0.367 4.327 3.960 -0.000 0.000 0.290 1105 G C -1.671 172.939 174.900 -0.484 0.000 1.442 1105 G CA -1.052 43.899 45.100 -0.248 0.000 0.792 1105 G HN 0.577 nan 8.290 nan 0.000 0.491 1106 N N -1.235 117.095 118.700 -0.615 0.000 2.938 1106 N HA 0.372 5.112 4.740 -0.000 0.000 0.335 1106 N C 1.256 176.524 175.510 -0.403 0.000 1.358 1106 N CA -0.745 51.762 53.050 -0.905 0.000 0.812 1106 N CB 0.593 38.752 38.487 -0.546 0.000 1.233 1106 N HN 0.464 nan 8.380 nan 0.000 0.593 1107 I N 0.730 121.311 120.570 0.018 0.000 2.423 1107 I HA -0.225 3.945 4.170 -0.000 0.000 0.254 1107 I C 1.971 178.152 176.117 0.106 0.000 1.151 1107 I CA 1.632 63.081 61.300 0.248 0.000 1.421 1107 I CB -0.858 37.310 38.000 0.280 0.000 1.079 1107 I HN 0.651 nan 8.210 nan 0.000 0.431 1108 S N 1.311 116.974 115.700 -0.061 0.000 2.447 1108 S HA -0.227 4.243 4.470 -0.000 0.000 0.233 1108 S C 2.133 176.688 174.600 -0.075 0.000 1.006 1108 S CA 0.816 58.995 58.200 -0.035 0.000 0.957 1108 S CB -0.860 62.332 63.200 -0.013 0.000 0.773 1108 S HN 0.719 nan 8.310 nan 0.000 0.507 1109 R N 0.071 120.364 120.500 -0.346 0.000 2.193 1109 R HA 0.006 4.346 4.340 -0.000 0.000 0.229 1109 R C 0.820 177.005 176.300 -0.191 0.000 1.110 1109 R CA 1.261 57.164 56.100 -0.329 0.000 0.988 1109 R CB -0.702 29.156 30.300 -0.736 0.000 0.871 1109 R HN 0.484 nan 8.270 nan 0.000 0.458 1110 F N 1.214 121.216 119.950 0.087 0.000 2.765 1110 F HA 0.369 4.896 4.527 -0.000 0.000 0.302 1110 F C 0.630 176.529 175.800 0.165 0.000 1.111 1110 F CA -0.669 57.410 58.000 0.133 0.000 1.359 1110 F CB 0.262 39.300 39.000 0.063 0.000 1.097 1110 F HN -0.131 nan 8.300 nan 0.000 0.577 1111 I N 1.018 121.786 120.570 0.331 0.000 2.396 1111 I HA 0.050 4.220 4.170 -0.000 0.000 0.289 1111 I C 0.145 176.439 176.117 0.295 0.000 1.056 1111 I CA 0.005 61.480 61.300 0.290 0.000 1.365 1111 I CB 0.279 38.435 38.000 0.260 0.000 1.407 1111 I HN 0.073 nan 8.210 nan 0.000 0.509 1112 N N 4.118 122.905 118.700 0.145 0.000 2.408 1112 N HA 0.092 4.832 4.740 -0.000 0.000 0.260 1112 N C -0.035 175.268 175.510 -0.345 0.000 1.242 1112 N CA -0.601 52.441 53.050 -0.014 0.000 0.959 1112 N CB 0.468 38.947 38.487 -0.012 0.000 1.201 1112 N HN 0.543 nan 8.380 nan 0.000 0.511 1113 H N 1.488 119.999 119.070 -0.932 0.000 2.722 1113 H HA 0.227 4.783 4.556 -0.000 0.000 0.328 1113 H C -1.097 174.011 175.328 -0.367 0.000 1.067 1113 H CA 0.179 55.590 56.048 -1.062 0.000 1.447 1113 H CB 0.368 29.396 29.762 -1.224 0.000 1.469 1113 H HN 0.319 nan 8.280 nan 0.000 0.544 1114 L N 5.018 125.711 121.223 -0.883 0.000 2.386 1114 L HA 0.184 4.524 4.340 -0.000 0.000 0.271 1114 L C 0.977 177.455 176.870 -0.653 0.000 0.993 1114 L CA -0.910 53.612 54.840 -0.529 0.000 0.819 1114 L CB 2.017 43.936 42.059 -0.233 0.000 1.294 1114 L HN 0.660 nan 8.230 nan 0.000 0.414 1115 C N -0.257 118.889 119.300 -0.256 0.000 2.481 1115 C HA -0.011 4.449 4.460 -0.000 0.000 0.275 1115 C C 0.938 175.892 174.990 -0.060 0.000 1.419 1115 C CA 0.352 59.333 59.018 -0.061 0.000 1.773 1115 C CB -0.733 27.011 27.740 0.008 0.000 1.862 1115 C HN 0.734 nan 8.230 nan 0.000 0.530 1116 D N 0.965 121.320 120.400 -0.074 0.000 2.483 1116 D HA 0.251 4.891 4.640 -0.000 0.000 0.281 1116 D C -2.263 174.016 176.300 -0.036 0.000 1.174 1116 D CA -1.647 52.331 54.000 -0.036 0.000 0.938 1116 D CB 0.577 41.363 40.800 -0.024 0.000 1.002 1116 D HN 0.253 nan 8.370 nan 0.000 0.501 1117 P HA 0.216 nan 4.420 nan 0.000 0.274 1117 P C -0.055 177.273 177.300 0.046 0.000 1.231 1117 P CA -0.307 62.791 63.100 -0.002 0.000 0.790 1117 P CB 1.025 32.750 31.700 0.042 0.000 0.951 1118 N N 0.574 119.310 118.700 0.060 0.000 2.159 1118 N HA 0.148 4.887 4.740 -0.000 0.000 0.217 1118 N C 0.341 175.912 175.510 0.102 0.000 1.223 1118 N CA -0.241 52.851 53.050 0.070 0.000 0.896 1118 N CB -0.035 38.479 38.487 0.046 0.000 1.064 1118 N HN 0.463 nan 8.380 nan 0.000 0.518 1119 I N -2.004 118.649 120.570 0.138 0.000 2.828 1119 I HA 0.688 4.858 4.170 -0.000 0.000 0.302 1119 I C -1.252 175.046 176.117 0.303 0.000 1.101 1119 I CA -1.638 59.778 61.300 0.192 0.000 1.031 1119 I CB 2.457 40.520 38.000 0.105 0.000 1.231 1119 I HN -0.094 nan 8.210 nan 0.000 0.427 1120 I N 1.587 122.377 120.570 0.366 0.000 2.608 1120 I HA 0.717 4.886 4.170 -0.000 0.000 0.295 1120 I C -2.823 173.552 176.117 0.429 0.000 1.049 1120 I CA -2.269 59.265 61.300 0.391 0.000 1.063 1120 I CB 2.074 40.257 38.000 0.305 0.000 1.248 1120 I HN 0.326 nan 8.210 nan 0.000 0.424 1121 P HA 0.324 nan 4.420 nan 0.000 0.284 1121 P C -0.892 176.458 177.300 0.084 0.000 1.253 1121 P CA -0.336 62.750 63.100 -0.023 0.000 0.800 1121 P CB 1.903 33.568 31.700 -0.059 0.000 0.961 1122 V N 4.252 124.190 119.914 0.039 0.000 2.709 1122 V HA 0.383 4.502 4.120 -0.000 0.000 0.308 1122 V C 0.254 176.338 176.094 -0.017 0.000 1.062 1122 V CA -0.870 61.494 62.300 0.106 0.000 0.901 1122 V CB 2.052 34.017 31.823 0.237 0.000 1.003 1122 V HN 0.405 nan 8.190 nan 0.000 0.425 1123 R N 2.365 122.840 120.500 -0.041 0.000 2.298 1123 R HA 0.687 5.027 4.340 -0.000 0.000 0.310 1123 R C -0.770 175.384 176.300 -0.244 0.000 1.068 1123 R CA -0.030 55.968 56.100 -0.169 0.000 0.957 1123 R CB 1.136 31.360 30.300 -0.127 0.000 1.003 1123 R HN 0.538 nan 8.270 nan 0.000 0.454 1124 V N 4.062 123.715 119.914 -0.435 0.000 2.925 1124 V HA 0.529 4.649 4.120 -0.000 0.000 0.311 1124 V C -1.002 174.625 176.094 -0.777 0.000 1.104 1124 V CA -0.827 61.228 62.300 -0.410 0.000 0.954 1124 V CB 1.912 33.637 31.823 -0.164 0.000 1.022 1124 V HN 0.495 nan 8.190 nan 0.000 0.427 1125 F N 3.074 122.825 119.950 -0.331 0.000 2.482 1125 F HA 0.712 5.239 4.527 -0.000 0.000 0.331 1125 F C 0.545 176.243 175.800 -0.171 0.000 1.115 1125 F CA -0.390 57.415 58.000 -0.324 0.000 0.955 1125 F CB 2.052 40.773 39.000 -0.465 0.000 1.136 1125 F HN 0.407 nan 8.300 nan 0.000 0.452 1126 M N 1.277 120.860 119.600 -0.029 0.000 3.091 1126 M HA 0.263 4.742 4.480 -0.000 0.000 0.175 1126 M C 1.125 177.435 176.300 0.016 0.000 1.971 1126 M CA 0.155 55.455 55.300 0.000 0.000 1.514 1126 M CB 0.108 32.677 32.600 -0.053 0.000 1.093 1126 M HN 0.435 nan 8.290 nan 0.000 0.602 1127 L N 0.348 121.552 121.223 -0.032 0.000 2.492 1127 L HA 0.070 4.410 4.340 -0.000 0.000 0.223 1127 L C 0.099 177.032 176.870 0.104 0.000 1.132 1127 L CA 0.214 55.074 54.840 0.033 0.000 0.850 1127 L CB -0.788 41.294 42.059 0.038 0.000 0.966 1127 L HN 0.509 nan 8.230 nan 0.000 0.454 1128 H N -3.104 116.051 119.070 0.141 0.000 2.980 1128 H HA 0.420 4.976 4.556 -0.000 0.000 0.367 1128 H C -0.707 174.770 175.328 0.247 0.000 1.206 1128 H CA -1.017 55.126 56.048 0.158 0.000 1.126 1128 H CB 0.967 30.801 29.762 0.120 0.000 1.838 1128 H HN -0.118 nan 8.280 nan 0.000 0.552 1129 Q N 0.496 120.527 119.800 0.386 0.000 2.182 1129 Q HA 0.136 4.476 4.340 -0.000 0.000 0.305 1129 Q C -0.811 175.310 176.000 0.202 0.000 0.880 1129 Q CA -0.427 55.508 55.803 0.219 0.000 1.131 1129 Q CB 0.737 29.567 28.738 0.154 0.000 1.237 1129 Q HN 0.548 nan 8.270 nan 0.000 0.447 1130 D N 1.187 121.914 120.400 0.545 0.000 2.344 1130 D HA 0.028 4.668 4.640 -0.000 0.000 0.253 1130 D C 0.757 177.292 176.300 0.391 0.000 1.255 1130 D CA 0.062 54.272 54.000 0.349 0.000 0.894 1130 D CB 0.837 41.789 40.800 0.255 0.000 1.067 1130 D HN 0.363 nan 8.370 nan 0.000 0.492 1131 L N 3.574 124.884 121.223 0.145 0.000 2.456 1131 L HA -0.053 4.287 4.340 -0.000 0.000 0.224 1131 L C 2.248 179.246 176.870 0.214 0.000 1.148 1131 L CA 0.458 55.390 54.840 0.153 0.000 0.825 1131 L CB -0.152 41.920 42.059 0.022 0.000 0.937 1131 L HN 0.239 nan 8.230 nan 0.000 0.450 1132 R N -0.242 120.278 120.500 0.034 0.000 2.235 1132 R HA -0.033 4.307 4.340 -0.000 0.000 0.213 1132 R C -0.080 175.893 176.300 -0.545 0.000 1.059 1132 R CA 0.828 56.734 56.100 -0.324 0.000 0.997 1132 R CB 0.061 29.938 30.300 -0.706 0.000 0.884 1132 R HN 0.171 nan 8.270 nan 0.000 0.462 1133 F N 1.100 121.188 119.950 0.230 0.000 2.564 1133 F HA 0.308 4.835 4.527 -0.000 0.000 0.329 1133 F C -2.188 173.724 175.800 0.188 0.000 1.458 1133 F CA -2.984 55.114 58.000 0.164 0.000 1.117 1133 F CB 0.911 39.937 39.000 0.044 0.000 1.383 1133 F HN -0.196 nan 8.300 nan 0.000 0.571 1134 P HA 0.200 nan 4.420 nan 0.000 0.272 1134 P C -0.254 176.864 177.300 -0.304 0.000 1.223 1134 P CA -0.234 62.529 63.100 -0.562 0.000 0.784 1134 P CB 1.216 32.649 31.700 -0.445 0.000 0.923 1135 R N 1.363 121.603 120.500 -0.434 0.000 2.536 1135 R HA 0.542 4.882 4.340 -0.000 0.000 0.279 1135 R C -0.068 176.055 176.300 -0.296 0.000 1.001 1135 R CA -0.945 54.999 56.100 -0.260 0.000 1.027 1135 R CB 0.779 30.949 30.300 -0.217 0.000 1.096 1135 R HN 0.422 nan 8.270 nan 0.000 0.502 1136 I N 2.052 122.438 120.570 -0.307 0.000 2.330 1136 I HA 0.315 4.485 4.170 -0.000 0.000 0.289 1136 I C -0.029 175.817 176.117 -0.451 0.000 1.001 1136 I CA -0.529 60.488 61.300 -0.471 0.000 1.193 1136 I CB 1.037 38.520 38.000 -0.862 0.000 1.345 1136 I HN 0.641 nan 8.210 nan 0.000 0.461 1137 A N 7.073 129.707 122.820 -0.310 0.000 2.304 1137 A HA 0.759 5.079 4.320 -0.000 0.000 0.323 1137 A C -0.962 176.487 177.584 -0.225 0.000 1.195 1137 A CA -0.394 51.571 52.037 -0.120 0.000 0.826 1137 A CB 0.468 19.522 19.000 0.089 0.000 1.184 1137 A HN 0.407 nan 8.150 nan 0.000 0.496 1138 F N 1.597 121.491 119.950 -0.093 0.000 2.411 1138 F HA 0.591 5.118 4.527 -0.000 0.000 0.350 1138 F C -0.294 175.352 175.800 -0.256 0.000 1.114 1138 F CA -0.174 57.756 58.000 -0.116 0.000 1.135 1138 F CB 0.962 39.857 39.000 -0.175 0.000 1.120 1138 F HN 0.438 nan 8.300 nan 0.000 0.495 1139 F N 0.649 120.724 119.950 0.208 0.000 2.532 1139 F HA 0.414 4.941 4.527 -0.000 0.000 0.321 1139 F C 0.233 176.091 175.800 0.097 0.000 1.089 1139 F CA -1.173 56.899 58.000 0.121 0.000 0.926 1139 F CB 1.779 40.810 39.000 0.052 0.000 1.168 1139 F HN 0.397 nan 8.300 nan 0.000 0.459 1140 S N 0.028 115.867 115.700 0.233 0.000 2.549 1140 S HA 0.092 4.562 4.470 -0.000 0.000 0.286 1140 S C 0.744 175.444 174.600 0.166 0.000 1.314 1140 S CA -0.072 58.224 58.200 0.159 0.000 1.062 1140 S CB 1.001 64.264 63.200 0.105 0.000 0.865 1140 S HN 0.768 nan 8.310 nan 0.000 0.498 1141 S N 1.853 117.638 115.700 0.142 0.000 2.524 1141 S HA 0.250 4.720 4.470 -0.000 0.000 0.215 1141 S C 0.414 175.074 174.600 0.099 0.000 0.986 1141 S CA -0.645 57.633 58.200 0.130 0.000 0.911 1141 S CB -0.385 62.900 63.200 0.142 0.000 0.805 1141 S HN 1.009 nan 8.310 nan 0.000 0.501 1142 R N -0.609 119.943 120.500 0.085 0.000 2.747 1142 R HA 0.506 4.846 4.340 -0.000 0.000 0.272 1142 R C -2.225 174.111 176.300 0.060 0.000 1.032 1142 R CA -1.000 55.141 56.100 0.067 0.000 0.896 1142 R CB -0.215 30.118 30.300 0.055 0.000 1.253 1142 R HN -0.150 nan 8.270 nan 0.000 0.461 1143 D N 1.043 121.472 120.400 0.049 0.000 2.493 1143 D HA 0.192 4.832 4.640 -0.000 0.000 0.240 1143 D C -0.154 176.166 176.300 0.032 0.000 1.142 1143 D CA 0.527 54.551 54.000 0.040 0.000 0.872 1143 D CB 0.545 41.365 40.800 0.034 0.000 1.173 1143 D HN 0.300 nan 8.370 nan 0.000 0.467 1144 I N 2.585 123.172 120.570 0.027 0.000 2.441 1144 I HA 0.295 4.465 4.170 -0.000 0.000 0.295 1144 I C 0.825 176.946 176.117 0.007 0.000 0.994 1144 I CA -0.822 60.488 61.300 0.017 0.000 1.144 1144 I CB 1.487 39.497 38.000 0.016 0.000 1.314 1144 I HN -0.020 nan 8.210 nan 0.000 0.445 1145 R N 2.963 123.462 120.500 -0.001 0.000 2.500 1145 R HA 0.396 4.736 4.340 -0.000 0.000 0.277 1145 R C -0.372 175.916 176.300 -0.020 0.000 1.026 1145 R CA -0.726 55.369 56.100 -0.008 0.000 1.058 1145 R CB 1.183 31.479 30.300 -0.008 0.000 1.078 1145 R HN 0.514 nan 8.270 nan 0.000 0.509 1146 T N 1.276 115.816 114.554 -0.023 0.000 2.905 1146 T HA 0.081 4.431 4.350 -0.000 0.000 0.299 1146 T C 1.291 175.958 174.700 -0.054 0.000 1.024 1146 T CA 1.537 63.615 62.100 -0.036 0.000 1.151 1146 T CB 0.480 69.330 68.868 -0.031 0.000 0.987 1146 T HN 0.909 nan 8.240 nan 0.000 0.535 1147 G N 2.914 111.664 108.800 -0.083 0.000 2.217 1147 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.246 1147 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.246 1147 G C -0.014 174.803 174.900 -0.138 0.000 0.990 1147 G CA -0.126 44.897 45.100 -0.129 0.000 0.627 1147 G HN 0.714 nan 8.290 nan 0.000 0.522 1148 E N 1.190 121.342 120.200 -0.080 0.000 2.360 1148 E HA 0.328 4.678 4.350 -0.000 0.000 0.269 1148 E C 0.430 177.007 176.600 -0.038 0.000 1.022 1148 E CA -0.220 56.151 56.400 -0.048 0.000 0.887 1148 E CB 0.722 30.410 29.700 -0.019 0.000 0.990 1148 E HN 0.495 nan 8.360 nan 0.000 0.426 1149 E N 3.445 123.651 120.200 0.009 0.000 2.384 1149 E HA 0.023 4.373 4.350 -0.000 0.000 0.266 1149 E C -0.667 175.975 176.600 0.070 0.000 1.012 1149 E CA -0.277 56.182 56.400 0.100 0.000 0.901 1149 E CB 0.528 30.343 29.700 0.193 0.000 0.967 1149 E HN 0.346 nan 8.360 nan 0.000 0.435 1150 L N 3.570 124.844 121.223 0.084 0.000 2.371 1150 L HA 0.573 4.913 4.340 -0.000 0.000 0.272 1150 L C 0.661 177.561 176.870 0.051 0.000 1.124 1150 L CA -0.253 54.616 54.840 0.049 0.000 0.816 1150 L CB 1.197 43.271 42.059 0.025 0.000 1.129 1150 L HN 0.679 nan 8.230 nan 0.000 0.448 1151 G N 2.161 110.982 108.800 0.036 0.000 2.732 1151 G HA2 0.559 4.519 3.960 -0.000 0.000 0.296 1151 G HA3 0.559 4.519 3.960 -0.000 0.000 0.296 1151 G C -1.517 173.434 174.900 0.085 0.000 1.448 1151 G CA -0.562 44.545 45.100 0.011 0.000 0.911 1151 G HN 0.493 nan 8.290 nan 0.000 0.528 1152 F N -0.181 119.747 119.950 -0.037 0.000 2.618 1152 F HA 0.803 5.330 4.527 -0.000 0.000 0.332 1152 F C -0.574 175.259 175.800 0.056 0.000 1.061 1152 F CA -1.503 56.534 58.000 0.063 0.000 0.974 1152 F CB 1.876 40.991 39.000 0.192 0.000 1.310 1152 F HN 0.346 nan 8.300 nan 0.000 0.491 1153 D N 1.105 121.631 120.400 0.211 0.000 2.336 1153 D HA 0.093 4.733 4.640 -0.000 0.000 0.249 1153 D C 0.430 176.980 176.300 0.417 0.000 1.213 1153 D CA -0.001 54.115 54.000 0.194 0.000 0.870 1153 D CB 0.270 41.222 40.800 0.253 0.000 1.076 1153 D HN 0.508 nan 8.370 nan 0.000 0.483 1154 Y N 2.911 123.335 120.300 0.206 0.000 2.421 1154 Y HA 0.144 4.693 4.550 -0.000 0.000 0.292 1154 Y C 1.756 177.662 175.900 0.010 0.000 1.136 1154 Y CA 0.804 58.812 58.100 -0.153 0.000 1.255 1154 Y CB -0.539 37.444 38.460 -0.795 0.000 0.991 1154 Y HN 0.640 nan 8.280 nan 0.000 0.552 1155 G N -0.159 108.858 108.800 0.363 0.000 2.650 1155 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.686 1155 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.686 1155 G C -0.127 174.956 174.900 0.305 0.000 1.205 1155 G CA -0.315 44.959 45.100 0.289 0.000 0.781 1155 G HN 0.067 nan 8.290 nan 0.000 0.648 1156 D N -0.220 120.344 120.400 0.273 0.000 2.178 1156 D HA -0.068 4.572 4.640 -0.000 0.000 0.201 1156 D C 2.355 178.763 176.300 0.179 0.000 0.980 1156 D CA 1.160 55.323 54.000 0.271 0.000 0.842 1156 D CB -0.014 40.928 40.800 0.237 0.000 0.948 1156 D HN 0.519 nan 8.370 nan 0.000 0.472 1157 R N -0.199 120.376 120.500 0.126 0.000 2.080 1157 R HA -0.173 4.167 4.340 -0.000 0.000 0.236 1157 R C 2.281 178.589 176.300 0.013 0.000 1.137 1157 R CA 1.040 57.175 56.100 0.058 0.000 0.943 1157 R CB -0.699 29.624 30.300 0.038 0.000 0.846 1157 R HN 0.195 nan 8.270 nan 0.000 0.431 1158 F N 0.045 119.906 119.950 -0.147 0.000 2.063 1158 F HA -0.285 4.242 4.527 -0.000 0.000 0.298 1158 F C 1.708 177.255 175.800 -0.422 0.000 1.109 1158 F CA 2.178 59.990 58.000 -0.313 0.000 1.212 1158 F CB -0.480 38.282 39.000 -0.397 0.000 0.973 1158 F HN 0.112 nan 8.300 nan 0.000 0.480 1159 W N 0.739 122.006 121.300 -0.056 0.000 2.418 1159 W HA -0.119 4.541 4.660 -0.000 0.000 0.292 1159 W C 2.294 178.666 176.519 -0.245 0.000 1.213 1159 W CA 0.843 58.018 57.345 -0.283 0.000 1.283 1159 W CB -0.511 28.538 29.460 -0.686 0.000 1.119 1159 W HN -0.032 nan 8.180 nan 0.000 0.542 1160 D N 0.421 120.853 120.400 0.053 0.000 2.133 1160 D HA -0.203 4.437 4.640 -0.000 0.000 0.195 1160 D C 1.992 178.240 176.300 -0.088 0.000 0.997 1160 D CA 1.619 55.622 54.000 0.004 0.000 0.840 1160 D CB -0.622 40.187 40.800 0.016 0.000 0.947 1160 D HN 0.169 nan 8.370 nan 0.000 0.452 1161 I N 0.425 120.896 120.570 -0.164 0.000 2.193 1161 I HA -0.177 3.993 4.170 -0.000 0.000 0.240 1161 I C 2.165 178.122 176.117 -0.267 0.000 1.084 1161 I CA 0.925 62.102 61.300 -0.204 0.000 1.365 1161 I CB -0.079 37.777 38.000 -0.240 0.000 1.064 1161 I HN -0.121 nan 8.210 nan 0.000 0.410 1162 K N 0.769 120.863 120.400 -0.510 0.000 2.305 1162 K HA 0.013 4.333 4.320 -0.000 0.000 0.199 1162 K C 2.186 178.465 176.600 -0.534 0.000 1.047 1162 K CA 1.214 57.101 56.287 -0.667 0.000 0.976 1162 K CB -0.160 31.454 32.500 -1.476 0.000 0.765 1162 K HN 0.383 nan 8.250 nan 0.000 0.474 1163 S N 2.029 117.572 115.700 -0.262 0.000 2.440 1163 S HA -0.187 4.283 4.470 -0.000 0.000 0.238 1163 S C 1.887 176.393 174.600 -0.157 0.000 1.010 1163 S CA 1.274 59.427 58.200 -0.079 0.000 0.972 1163 S CB -0.279 62.956 63.200 0.059 0.000 0.774 1163 S HN 0.437 nan 8.310 nan 0.000 0.501 1164 K N -0.143 120.084 120.400 -0.290 0.000 2.288 1164 K HA -0.066 4.254 4.320 -0.000 0.000 0.201 1164 K C 1.317 177.667 176.600 -0.417 0.000 1.048 1164 K CA 1.133 57.185 56.287 -0.391 0.000 0.956 1164 K CB -0.427 31.746 32.500 -0.545 0.000 0.746 1164 K HN 0.501 nan 8.250 nan 0.000 0.461 1165 Y N 0.481 120.707 120.300 -0.123 0.000 2.396 1165 Y HA 0.208 4.758 4.550 -0.000 0.000 0.292 1165 Y C 0.703 176.697 175.900 0.157 0.000 1.128 1165 Y CA -0.259 57.839 58.100 -0.003 0.000 1.194 1165 Y CB 0.357 38.821 38.460 0.006 0.000 1.124 1165 Y HN 0.132 nan 8.280 nan 0.000 0.543 1166 F N -1.926 118.139 119.950 0.191 0.000 2.654 1166 F HA 0.688 5.214 4.527 -0.000 0.000 0.308 1166 F C -0.673 175.292 175.800 0.274 0.000 1.108 1166 F CA -1.645 56.465 58.000 0.182 0.000 0.957 1166 F CB 0.856 39.957 39.000 0.168 0.000 1.309 1166 F HN -0.192 nan 8.300 nan 0.000 0.446 1167 T N -1.215 113.585 114.554 0.410 0.000 2.948 1167 T HA 0.456 4.806 4.350 -0.000 0.000 0.285 1167 T C -0.500 174.392 174.700 0.320 0.000 1.019 1167 T CA -0.920 61.352 62.100 0.286 0.000 1.013 1167 T CB 1.469 70.398 68.868 0.101 0.000 1.117 1167 T HN 1.086 nan 8.240 nan 0.000 0.533 1168 C N 2.033 121.294 119.300 -0.066 0.000 2.648 1168 C HA 0.251 4.710 4.460 -0.000 0.000 0.419 1168 C C 1.032 176.033 174.990 0.018 0.000 1.352 1168 C CA -0.140 58.801 59.018 -0.129 0.000 1.816 1168 C CB -0.861 26.531 27.740 -0.580 0.000 2.598 1168 C HN 0.836 nan 8.230 nan 0.000 0.598 1169 Q N 3.828 123.683 119.800 0.093 0.000 2.175 1169 Q HA 0.086 4.426 4.340 -0.000 0.000 0.225 1169 Q C 1.615 177.635 176.000 0.033 0.000 0.837 1169 Q CA 0.114 55.949 55.803 0.054 0.000 1.032 1169 Q CB -0.004 28.770 28.738 0.061 0.000 1.137 1169 Q HN 1.051 nan 8.270 nan 0.000 0.483 1170 C N -1.705 117.612 119.300 0.029 0.000 2.432 1170 C HA 0.205 4.665 4.460 -0.000 0.000 0.280 1170 C C 1.747 176.737 174.990 -0.001 0.000 1.353 1170 C CA 0.742 59.769 59.018 0.016 0.000 1.766 1170 C CB -0.935 26.811 27.740 0.010 0.000 1.924 1170 C HN 0.660 nan 8.230 nan 0.000 0.509 1171 G N 0.472 109.266 108.800 -0.009 0.000 2.179 1171 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.260 1171 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.260 1171 G C 0.290 175.180 174.900 -0.018 0.000 0.977 1171 G CA 0.665 45.759 45.100 -0.011 0.000 0.641 1171 G HN 1.132 nan 8.290 nan 0.000 0.533 1172 S N -0.172 115.513 115.700 -0.025 0.000 2.562 1172 S HA 0.289 4.759 4.470 -0.000 0.000 0.281 1172 S C 1.450 176.030 174.600 -0.034 0.000 1.333 1172 S CA 0.762 58.946 58.200 -0.028 0.000 1.052 1172 S CB 1.090 64.269 63.200 -0.035 0.000 0.884 1172 S HN 0.409 nan 8.310 nan 0.000 0.506 1173 E N 2.805 122.988 120.200 -0.028 0.000 2.265 1173 E HA -0.114 4.236 4.350 -0.000 0.000 0.196 1173 E C 1.084 177.660 176.600 -0.040 0.000 0.996 1173 E CA 0.956 57.337 56.400 -0.031 0.000 0.832 1173 E CB 0.031 29.717 29.700 -0.023 0.000 0.756 1173 E HN 0.608 nan 8.360 nan 0.000 0.491 1174 K N 0.151 120.526 120.400 -0.041 0.000 2.444 1174 K HA 0.030 4.350 4.320 -0.000 0.000 0.193 1174 K C 0.465 177.020 176.600 -0.076 0.000 1.024 1174 K CA -0.311 55.946 56.287 -0.050 0.000 1.077 1174 K CB -0.054 32.424 32.500 -0.037 0.000 0.833 1174 K HN 0.103 nan 8.250 nan 0.000 0.517 1175 C N 3.614 122.866 119.300 -0.081 0.000 2.523 1175 C HA 0.003 4.463 4.460 -0.000 0.000 0.406 1175 C C 1.472 176.350 174.990 -0.186 0.000 1.449 1175 C CA 0.138 59.086 59.018 -0.116 0.000 1.588 1175 C CB -0.208 27.473 27.740 -0.099 0.000 2.514 1175 C HN 0.455 nan 8.230 nan 0.000 0.606 1176 K N 5.028 125.241 120.400 -0.312 0.000 2.387 1176 K HA 0.149 4.469 4.320 -0.000 0.000 0.203 1176 K C 0.291 176.466 176.600 -0.709 0.000 1.030 1176 K CA 0.278 56.281 56.287 -0.472 0.000 1.099 1176 K CB 0.016 32.226 32.500 -0.483 0.000 0.863 1176 K HN 0.892 nan 8.250 nan 0.000 0.529 1177 H N 1.168 120.013 119.070 -0.374 0.000 2.767 1177 H HA 0.142 4.698 4.556 -0.000 0.000 0.260 1177 H C 0.140 175.212 175.328 -0.425 0.000 1.172 1177 H CA -0.224 55.508 56.048 -0.528 0.000 1.048 1177 H CB 0.829 29.869 29.762 -1.203 0.000 1.697 1177 H HN 0.225 nan 8.280 nan 0.000 0.606 1178 S N 0.083 115.664 115.700 -0.199 0.000 2.614 1178 S HA 0.415 4.885 4.470 -0.000 0.000 0.265 1178 S C 1.738 176.295 174.600 -0.071 0.000 1.303 1178 S CA -0.054 58.076 58.200 -0.116 0.000 1.000 1178 S CB 2.002 65.149 63.200 -0.089 0.000 0.935 1178 S HN 0.256 nan 8.310 nan 0.000 0.551 1179 A N 0.921 123.721 122.820 -0.032 0.000 1.892 1179 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 1179 A C 2.157 179.722 177.584 -0.031 0.000 1.188 1179 A CA 1.999 54.024 52.037 -0.020 0.000 0.631 1179 A CB -1.384 17.615 19.000 -0.002 0.000 0.822 1179 A HN 1.035 nan 8.150 nan 0.000 0.447 1180 E N -0.212 119.968 120.200 -0.035 0.000 2.058 1180 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 1180 E C 2.171 178.741 176.600 -0.049 0.000 0.997 1180 E CA 1.197 57.575 56.400 -0.037 0.000 0.801 1180 E CB -0.314 29.366 29.700 -0.034 0.000 0.746 1180 E HN 0.525 nan 8.360 nan 0.000 0.450 1181 A N 1.221 124.000 122.820 -0.068 0.000 1.883 1181 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 1181 A C 2.209 179.747 177.584 -0.076 0.000 1.186 1181 A CA 1.606 53.591 52.037 -0.087 0.000 0.624 1181 A CB -0.690 18.230 19.000 -0.134 0.000 0.822 1181 A HN 0.369 nan 8.150 nan 0.000 0.444 1182 I N -0.427 120.102 120.570 -0.068 0.000 2.179 1182 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 1182 I C 2.998 179.092 176.117 -0.038 0.000 1.088 1182 I CA 1.029 62.299 61.300 -0.049 0.000 1.357 1182 I CB -0.401 37.577 38.000 -0.037 0.000 1.051 1182 I HN 0.368 nan 8.210 nan 0.000 0.409 1183 A N 0.740 123.539 122.820 -0.034 0.000 1.877 1183 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 1183 A C 2.257 179.824 177.584 -0.029 0.000 1.186 1183 A CA 1.541 53.561 52.037 -0.028 0.000 0.620 1183 A CB -0.885 18.101 19.000 -0.024 0.000 0.822 1183 A HN 0.364 nan 8.150 nan 0.000 0.443 1184 L N -0.225 120.978 121.223 -0.034 0.000 2.079 1184 L HA -0.167 4.172 4.340 -0.000 0.000 0.210 1184 L C 2.268 179.119 176.870 -0.032 0.000 1.081 1184 L CA 2.659 57.480 54.840 -0.033 0.000 0.752 1184 L CB -0.526 41.511 42.059 -0.038 0.000 0.896 1184 L HN 0.490 nan 8.230 nan 0.000 0.433 1185 E N -1.101 119.077 120.200 -0.037 0.000 2.150 1185 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 1185 E C 2.102 178.686 176.600 -0.027 0.000 0.985 1185 E CA 1.042 57.422 56.400 -0.034 0.000 0.814 1185 E CB -0.114 29.562 29.700 -0.040 0.000 0.752 1185 E HN 0.514 nan 8.360 nan 0.000 0.466 1186 Q N -0.164 119.620 119.800 -0.026 0.000 2.079 1186 Q HA -0.048 4.291 4.340 -0.000 0.000 0.200 1186 Q C 2.325 178.314 176.000 -0.019 0.000 0.974 1186 Q CA 1.465 57.255 55.803 -0.022 0.000 0.840 1186 Q CB -0.249 28.477 28.738 -0.022 0.000 0.898 1186 Q HN 0.217 nan 8.270 nan 0.000 0.430 1187 S N 1.207 116.895 115.700 -0.020 0.000 2.399 1187 S HA -0.115 4.355 4.470 -0.000 0.000 0.231 1187 S C 1.048 175.638 174.600 -0.017 0.000 1.022 1187 S CA 0.884 59.074 58.200 -0.018 0.000 0.983 1187 S CB -0.074 63.115 63.200 -0.018 0.000 0.803 1187 S HN 0.393 nan 8.310 nan 0.000 0.480 1188 R N 0.000 120.489 120.500 -0.018 0.000 2.786 1188 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 1188 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 1188 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 1188 R HN 0.000 nan 8.270 nan 0.000 0.535