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 3p0n_1_A DATA FIRST_RESID 952 DATA SEQUENCE GTILIDLSPD DKEFQSVEEE MQSTVREHRD GGHAGGIFNR YNILKIQKVC DATA SEQUENCE NKKLWERYTH RRKEVSEENH NHANERMLFH GSPFVNAIIH KGFDERHAYI DATA SEQUENCE GGMFGAGIYF AENSSKSNQY VYGIGGGTGC PVHKDRSCYI CHRQLLFCRV DATA SEQUENCE TLGKSFLQFS XXXMAHSPPG HHSVTGRPSV NGLALAEYVI YRGEQAYPEY DATA SEQUENCE LITYQIMRPE 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 952 G HA2 0.000 nan 3.960 nan 0.000 0.244 952 G HA3 0.000 3.935 3.960 -0.042 0.000 0.244 952 G C 0.000 174.946 174.900 0.077 0.000 0.946 952 G CA 0.000 45.148 45.100 0.080 0.000 0.502 953 T N 1.786 116.398 114.554 0.096 0.000 2.806 953 T HA 0.646 4.971 4.350 -0.042 0.000 0.290 953 T C -0.177 174.542 174.700 0.031 0.000 0.966 953 T CA 0.278 62.388 62.100 0.016 0.000 1.060 953 T CB 1.681 70.453 68.868 -0.161 0.000 0.927 953 T HN 0.125 nan 8.240 nan 0.000 0.485 954 I N 3.318 123.891 120.570 0.005 0.000 2.530 954 I HA 0.436 4.580 4.170 -0.042 0.000 0.297 954 I C -0.638 175.470 176.117 -0.015 0.000 1.011 954 I CA -0.913 60.394 61.300 0.011 0.000 1.107 954 I CB 1.758 39.766 38.000 0.013 0.000 1.285 954 I HN 0.325 nan 8.210 nan 0.000 0.436 955 L N 6.476 127.698 121.223 -0.002 0.000 2.296 955 L HA 0.522 4.836 4.340 -0.042 0.000 0.286 955 L C -0.788 176.092 176.870 0.017 0.000 1.023 955 L CA -0.724 54.114 54.840 -0.003 0.000 0.812 955 L CB 1.411 43.473 42.059 0.006 0.000 1.223 955 L HN 0.335 nan 8.230 nan 0.000 0.421 956 I N 2.178 122.760 120.570 0.019 0.000 2.362 956 I HA 0.239 4.384 4.170 -0.042 0.000 0.289 956 I C -0.245 175.911 176.117 0.066 0.000 0.994 956 I CA -0.591 60.730 61.300 0.035 0.000 1.158 956 I CB 1.467 39.481 38.000 0.024 0.000 1.315 956 I HN 0.483 nan 8.210 nan 0.000 0.451 957 D N 6.248 126.691 120.400 0.072 0.000 2.425 957 D HA 0.263 4.877 4.640 -0.042 0.000 0.247 957 D C 0.030 176.403 176.300 0.122 0.000 1.147 957 D CA 0.251 54.312 54.000 0.102 0.000 0.879 957 D CB 0.822 41.671 40.800 0.082 0.000 1.179 957 D HN 0.283 nan 8.370 nan 0.000 0.456 958 L N 1.610 122.950 121.223 0.194 0.000 2.312 958 L HA 0.244 4.559 4.340 -0.042 0.000 0.281 958 L C 0.840 177.815 176.870 0.176 0.000 1.070 958 L CA -0.688 54.286 54.840 0.224 0.000 0.805 958 L CB 1.440 43.703 42.059 0.340 0.000 1.174 958 L HN 0.290 nan 8.230 nan 0.000 0.434 959 S N 3.140 118.869 115.700 0.049 0.000 2.562 959 S HA 0.177 4.622 4.470 -0.042 0.000 0.281 959 S C -1.528 172.836 174.600 -0.393 0.000 1.333 959 S CA -1.075 57.056 58.200 -0.114 0.000 1.052 959 S CB 0.886 64.040 63.200 -0.076 0.000 0.884 959 S HN 0.402 nan 8.310 nan 0.000 0.506 960 P HA -0.013 nan 4.420 nan 0.000 0.225 960 P C 0.229 177.219 177.300 -0.516 0.000 1.148 960 P CA 0.857 63.200 63.100 -1.261 0.000 0.779 960 P CB 0.047 31.228 31.700 -0.865 0.000 0.780 961 D N -1.343 118.897 120.400 -0.266 0.000 2.340 961 D HA -0.021 4.594 4.640 -0.042 0.000 0.220 961 D C 0.405 176.677 176.300 -0.047 0.000 1.039 961 D CA 0.557 54.486 54.000 -0.118 0.000 0.866 961 D CB -0.196 40.554 40.800 -0.083 0.000 0.913 961 D HN 0.176 nan 8.370 nan 0.000 0.523 962 D N 1.363 121.750 120.400 -0.023 0.000 2.308 962 D HA -0.013 4.602 4.640 -0.042 0.000 0.251 962 D C 1.439 177.796 176.300 0.094 0.000 1.127 962 D CA -0.214 53.816 54.000 0.050 0.000 0.876 962 D CB 1.265 42.118 40.800 0.089 0.000 1.176 962 D HN 0.030 nan 8.370 nan 0.000 0.446 963 K N 2.914 123.356 120.400 0.070 0.000 2.211 963 K HA -0.189 4.106 4.320 -0.042 0.000 0.204 963 K C 1.400 178.049 176.600 0.082 0.000 1.047 963 K CA 1.066 57.395 56.287 0.071 0.000 0.935 963 K CB 0.125 32.654 32.500 0.049 0.000 0.728 963 K HN 0.456 nan 8.250 nan 0.000 0.452 964 E N 0.369 120.626 120.200 0.095 0.000 2.107 964 E HA -0.161 4.164 4.350 -0.042 0.000 0.191 964 E C 1.763 178.389 176.600 0.043 0.000 0.982 964 E CA 0.627 57.072 56.400 0.076 0.000 0.809 964 E CB -0.133 29.640 29.700 0.123 0.000 0.756 964 E HN 0.407 nan 8.360 nan 0.000 0.459 965 F N 1.831 121.761 119.950 -0.033 0.000 2.134 965 F HA -0.192 4.310 4.527 -0.042 0.000 0.299 965 F C 2.153 177.910 175.800 -0.071 0.000 1.097 965 F CA 1.774 59.741 58.000 -0.054 0.000 1.264 965 F CB -0.149 38.842 39.000 -0.015 0.000 1.001 965 F HN 0.016 nan 8.300 nan 0.000 0.479 966 Q N -0.301 119.679 119.800 0.299 0.000 2.119 966 Q HA -0.149 4.166 4.340 -0.042 0.000 0.201 966 Q C 2.455 178.476 176.000 0.034 0.000 0.972 966 Q CA 1.866 57.791 55.803 0.203 0.000 0.847 966 Q CB -0.303 28.526 28.738 0.151 0.000 0.903 966 Q HN 0.557 nan 8.270 nan 0.000 0.433 967 S N -0.298 115.400 115.700 -0.004 0.000 2.387 967 S HA -0.077 4.367 4.470 -0.042 0.000 0.226 967 S C 2.079 176.603 174.600 -0.126 0.000 1.026 967 S CA 0.908 59.087 58.200 -0.035 0.000 0.972 967 S CB -0.490 62.709 63.200 -0.002 0.000 0.814 967 S HN 0.123 nan 8.310 nan 0.000 0.477 968 V N 2.536 122.299 119.914 -0.253 0.000 2.295 968 V HA -0.169 3.925 4.120 -0.042 0.000 0.246 968 V C 2.840 178.682 176.094 -0.419 0.000 1.049 968 V CA 2.220 64.248 62.300 -0.453 0.000 1.024 968 V CB -0.952 30.471 31.823 -0.667 0.000 0.648 968 V HN 0.664 nan 8.190 nan 0.000 0.447 969 E N 0.362 120.338 120.200 -0.374 0.000 2.085 969 E HA -0.318 4.007 4.350 -0.042 0.000 0.194 969 E C 2.150 178.668 176.600 -0.136 0.000 0.994 969 E CA 1.779 58.014 56.400 -0.275 0.000 0.801 969 E CB -0.133 29.461 29.700 -0.176 0.000 0.743 969 E HN 0.606 nan 8.360 nan 0.000 0.453 970 E N 0.706 120.854 120.200 -0.087 0.000 2.110 970 E HA -0.224 4.100 4.350 -0.042 0.000 0.193 970 E C 1.833 178.415 176.600 -0.030 0.000 0.988 970 E CA 1.586 57.967 56.400 -0.032 0.000 0.804 970 E CB -0.155 29.542 29.700 -0.005 0.000 0.745 970 E HN 0.284 nan 8.360 nan 0.000 0.458 971 E N -0.434 119.724 120.200 -0.070 0.000 2.077 971 E HA -0.174 4.151 4.350 -0.042 0.000 0.193 971 E C 1.918 178.549 176.600 0.052 0.000 0.989 971 E CA 1.457 57.850 56.400 -0.011 0.000 0.800 971 E CB -0.312 29.316 29.700 -0.121 0.000 0.746 971 E HN 0.326 nan 8.360 nan 0.000 0.452 972 M N 0.126 119.687 119.600 -0.064 0.000 2.073 972 M HA -0.221 4.233 4.480 -0.042 0.000 0.258 972 M C 1.905 178.211 176.300 0.010 0.000 1.070 972 M CA 1.791 56.976 55.300 -0.191 0.000 1.103 972 M CB -0.148 32.255 32.600 -0.329 0.000 1.321 972 M HN 0.049 nan 8.290 nan 0.000 0.405 973 Q N -0.612 119.219 119.800 0.052 0.000 2.083 973 Q HA -0.048 4.267 4.340 -0.042 0.000 0.198 973 Q C 2.243 178.259 176.000 0.027 0.000 0.969 973 Q CA 1.872 57.724 55.803 0.082 0.000 0.838 973 Q CB -0.698 28.071 28.738 0.051 0.000 0.900 973 Q HN 0.781 nan 8.270 nan 0.000 0.436 974 S N 0.142 115.858 115.700 0.026 0.000 2.522 974 S HA -0.044 4.400 4.470 -0.042 0.000 0.227 974 S C 1.669 176.290 174.600 0.034 0.000 0.986 974 S CA 1.122 59.337 58.200 0.025 0.000 0.929 974 S CB -0.315 62.905 63.200 0.034 0.000 0.769 974 S HN 0.396 nan 8.310 nan 0.000 0.529 975 T N -0.706 113.874 114.554 0.044 0.000 3.134 975 T HA 0.412 4.736 4.350 -0.042 0.000 0.260 975 T C 0.229 174.949 174.700 0.033 0.000 1.027 975 T CA -0.443 61.693 62.100 0.061 0.000 0.913 975 T CB -0.265 68.683 68.868 0.133 0.000 1.046 975 T HN 0.110 nan 8.240 nan 0.000 0.553 976 V N 3.427 123.345 119.914 0.007 0.000 2.655 976 V HA 0.405 4.500 4.120 -0.042 0.000 0.300 976 V C 0.607 176.662 176.094 -0.066 0.000 1.044 976 V CA -0.337 61.949 62.300 -0.024 0.000 1.095 976 V CB 0.035 31.779 31.823 -0.132 0.000 0.952 976 V HN 0.745 nan 8.190 nan 0.000 0.485 977 R N 2.866 123.310 120.500 -0.092 0.000 2.869 977 R HA 0.673 4.988 4.340 -0.042 0.000 0.263 977 R C -0.952 175.191 176.300 -0.263 0.000 1.066 977 R CA -1.052 54.941 56.100 -0.179 0.000 0.960 977 R CB 1.806 31.986 30.300 -0.200 0.000 1.221 977 R HN 0.552 nan 8.270 nan 0.000 0.474 978 E N 1.050 121.096 120.200 -0.257 0.000 2.343 978 E HA 0.184 4.509 4.350 -0.042 0.000 0.269 978 E C -0.591 175.785 176.600 -0.374 0.000 1.047 978 E CA -0.415 55.850 56.400 -0.226 0.000 0.874 978 E CB 0.737 30.351 29.700 -0.144 0.000 1.033 978 E HN 0.344 nan 8.360 nan 0.000 0.409 979 H N 1.259 120.279 119.070 -0.083 0.000 2.529 979 H HA 0.244 4.775 4.556 -0.042 0.000 0.348 979 H C 0.516 175.834 175.328 -0.018 0.000 1.152 979 H CA -0.542 55.485 56.048 -0.034 0.000 1.202 979 H CB 1.590 31.338 29.762 -0.024 0.000 1.562 979 H HN 0.426 nan 8.280 nan 0.000 0.515 980 R N 0.418 120.968 120.500 0.083 0.000 2.235 980 R HA -0.092 4.222 4.340 -0.042 0.000 0.213 980 R C 0.682 177.014 176.300 0.053 0.000 1.059 980 R CA 1.157 57.285 56.100 0.047 0.000 0.997 980 R CB 0.078 30.403 30.300 0.042 0.000 0.884 980 R HN 0.582 nan 8.270 nan 0.000 0.462 981 D N -0.500 119.951 120.400 0.084 0.000 2.336 981 D HA 0.010 4.625 4.640 -0.042 0.000 0.229 981 D C 1.043 177.392 176.300 0.080 0.000 1.061 981 D CA 0.625 54.665 54.000 0.067 0.000 0.875 981 D CB -0.092 40.759 40.800 0.085 0.000 0.904 981 D HN 0.179 nan 8.370 nan 0.000 0.525 982 G N -0.263 108.579 108.800 0.069 0.000 2.203 982 G HA2 -0.145 3.790 3.960 -0.042 0.000 0.263 982 G HA3 -0.145 3.790 3.960 -0.042 0.000 0.263 982 G C 1.136 176.076 174.900 0.066 0.000 1.012 982 G CA 0.529 45.661 45.100 0.054 0.000 0.749 982 G HN 1.428 nan 8.290 nan 0.000 0.512 983 G N -1.964 106.884 108.800 0.080 0.000 2.179 983 G HA2 -0.212 3.722 3.960 -0.042 0.000 0.220 983 G HA3 -0.212 3.722 3.960 -0.042 0.000 0.220 983 G C 0.673 175.615 174.900 0.070 0.000 0.990 983 G CA 1.404 46.545 45.100 0.069 0.000 0.646 983 G HN 1.615 nan 8.290 nan 0.000 0.517 984 H N 0.670 119.738 119.070 -0.003 0.000 2.319 984 H HA 0.154 4.684 4.556 -0.043 0.000 0.299 984 H C 2.711 178.016 175.328 -0.038 0.000 1.092 984 H CA 3.258 59.295 56.048 -0.017 0.000 1.302 984 H CB -0.088 29.663 29.762 -0.018 0.000 1.373 984 H HN 0.627 nan 8.280 nan 0.000 0.497 985 A N -0.915 121.901 122.820 -0.006 0.000 1.898 985 A HA 0.126 4.421 4.320 -0.042 0.000 0.214 985 A C 2.449 179.963 177.584 -0.117 0.000 1.183 985 A CA 1.188 53.162 52.037 -0.106 0.000 0.622 985 A CB -0.695 18.217 19.000 -0.147 0.000 0.824 985 A HN 0.576 nan 8.150 nan 0.000 0.444 986 G N -2.135 106.628 108.800 -0.061 0.000 2.944 986 G HA2 0.482 4.417 3.960 -0.042 0.000 0.220 986 G HA3 0.482 4.417 3.960 -0.042 0.000 0.220 986 G C 0.738 175.721 174.900 0.139 0.000 1.100 986 G CA 0.605 45.718 45.100 0.021 0.000 0.780 986 G HN 1.670 nan 8.290 nan 0.000 0.539 987 G N -0.287 108.575 108.800 0.104 0.000 2.612 987 G HA2 -0.095 3.839 3.960 -0.042 0.000 0.686 987 G HA3 -0.095 3.839 3.960 -0.042 0.000 0.686 987 G C -0.658 174.410 174.900 0.281 0.000 1.274 987 G CA -0.688 44.497 45.100 0.142 0.000 0.849 987 G HN 0.472 nan 8.290 nan 0.000 0.595 988 I N 1.421 122.148 120.570 0.261 0.000 2.304 988 I HA 0.677 4.822 4.170 -0.042 0.000 0.291 988 I C 0.351 176.729 176.117 0.434 0.000 1.018 988 I CA -0.329 61.115 61.300 0.240 0.000 1.260 988 I CB 0.294 38.408 38.000 0.190 0.000 1.390 988 I HN 0.680 nan 8.210 nan 0.000 0.475 989 F N 4.111 124.118 119.950 0.095 0.000 2.744 989 F HA 0.450 4.951 4.527 -0.043 0.000 0.311 989 F C -0.509 175.267 175.800 -0.041 0.000 1.144 989 F CA -1.018 57.015 58.000 0.054 0.000 0.938 989 F CB 0.815 39.854 39.000 0.064 0.000 1.292 989 F HN 0.136 nan 8.300 nan 0.000 0.444 990 N N 0.377 119.074 118.700 -0.006 0.000 2.227 990 N HA 0.158 4.873 4.740 -0.042 0.000 0.196 990 N C -0.538 174.925 175.510 -0.078 0.000 1.142 990 N CA 0.075 53.054 53.050 -0.118 0.000 0.887 990 N CB 0.756 39.199 38.487 -0.074 0.000 1.022 990 N HN 0.786 nan 8.380 nan 0.000 0.500 991 R N -1.071 119.436 120.500 0.012 0.000 2.733 991 R HA 0.376 4.690 4.340 -0.042 0.000 0.272 991 R C -1.706 174.482 176.300 -0.188 0.000 1.029 991 R CA -0.679 55.331 56.100 -0.151 0.000 0.888 991 R CB 0.689 30.959 30.300 -0.049 0.000 1.251 991 R HN -0.230 nan 8.270 nan 0.000 0.464 992 Y N -0.328 120.010 120.300 0.062 0.000 2.528 992 Y HA 0.397 4.922 4.550 -0.042 0.000 0.335 992 Y C -0.065 175.855 175.900 0.035 0.000 1.093 992 Y CA -1.190 56.921 58.100 0.018 0.000 1.134 992 Y CB 1.489 39.899 38.460 -0.083 0.000 1.253 992 Y HN 0.629 nan 8.280 nan 0.000 0.478 993 N N 1.908 120.748 118.700 0.232 0.000 2.462 993 N HA 0.234 4.948 4.740 -0.042 0.000 0.242 993 N C -1.413 174.179 175.510 0.136 0.000 1.010 993 N CA -0.232 52.904 53.050 0.144 0.000 0.939 993 N CB 0.200 38.745 38.487 0.097 0.000 1.127 993 N HN 0.446 nan 8.380 nan 0.000 0.509 994 I N 4.909 125.549 120.570 0.117 0.000 2.416 994 I HA 0.064 4.208 4.170 -0.042 0.000 0.288 994 I C 1.308 177.483 176.117 0.098 0.000 1.051 994 I CA 0.010 61.359 61.300 0.082 0.000 1.375 994 I CB 0.853 38.875 38.000 0.036 0.000 1.407 994 I HN 0.612 nan 8.210 nan 0.000 0.516 995 L N 5.089 126.338 121.223 0.044 0.000 2.316 995 L HA 0.210 4.525 4.340 -0.042 0.000 0.207 995 L C 0.835 177.760 176.870 0.091 0.000 1.070 995 L CA 0.513 55.361 54.840 0.014 0.000 0.820 995 L CB 0.166 42.131 42.059 -0.157 0.000 0.992 995 L HN 0.555 nan 8.230 nan 0.000 0.466 996 K N 0.292 120.752 120.400 0.100 0.000 2.578 996 K HA 0.500 4.795 4.320 -0.042 0.000 0.269 996 K C -1.823 174.836 176.600 0.099 0.000 0.941 996 K CA -0.495 55.885 56.287 0.156 0.000 0.847 996 K CB 2.288 34.848 32.500 0.100 0.000 1.397 996 K HN -0.122 nan 8.250 nan 0.000 0.422 997 I N 3.533 124.191 120.570 0.148 0.000 2.439 997 I HA 0.265 4.410 4.170 -0.042 0.000 0.285 997 I C -0.845 175.365 176.117 0.155 0.000 1.021 997 I CA -0.734 60.584 61.300 0.030 0.000 1.091 997 I CB 2.113 39.935 38.000 -0.297 0.000 1.242 997 I HN 0.494 nan 8.210 nan 0.000 0.439 998 Q N 4.958 124.846 119.800 0.147 0.000 2.312 998 Q HA 0.404 4.719 4.340 -0.042 0.000 0.263 998 Q C -0.660 175.428 176.000 0.147 0.000 0.995 998 Q CA -0.925 54.960 55.803 0.136 0.000 0.853 998 Q CB 3.081 31.867 28.738 0.079 0.000 1.300 998 Q HN 0.382 nan 8.270 nan 0.000 0.448 999 K N 1.597 122.056 120.400 0.098 0.000 2.322 999 K HA 0.264 4.558 4.320 -0.042 0.000 0.283 999 K C -1.031 175.516 176.600 -0.088 0.000 1.042 999 K CA -0.289 55.964 56.287 -0.056 0.000 0.958 999 K CB 0.656 33.127 32.500 -0.049 0.000 0.984 999 K HN 0.350 nan 8.250 nan 0.000 0.473 1000 V N 5.311 125.132 119.914 -0.154 0.000 2.383 1000 V HA 0.228 4.322 4.120 -0.042 0.000 0.275 1000 V C -0.532 175.540 176.094 -0.037 0.000 1.036 1000 V CA -0.825 61.399 62.300 -0.125 0.000 0.889 1000 V CB 0.805 32.496 31.823 -0.220 0.000 0.985 1000 V HN 0.846 nan 8.190 nan 0.000 0.459 1001 C N 5.139 124.429 119.300 -0.016 0.000 2.322 1001 C HA 0.623 5.057 4.460 -0.042 0.000 0.324 1001 C C 0.039 175.070 174.990 0.068 0.000 1.249 1001 C CA -0.805 58.227 59.018 0.024 0.000 1.453 1001 C CB 0.323 28.042 27.740 -0.035 0.000 2.145 1001 C HN 0.889 nan 8.230 nan 0.000 0.466 1002 N N 2.468 121.271 118.700 0.171 0.000 2.572 1002 N HA 0.135 4.849 4.740 -0.042 0.000 0.287 1002 N C 0.338 175.974 175.510 0.211 0.000 1.136 1002 N CA -0.306 52.843 53.050 0.165 0.000 0.900 1002 N CB 1.167 39.747 38.487 0.156 0.000 1.484 1002 N HN 0.786 nan 8.380 nan 0.000 0.526 1003 K N 3.311 123.794 120.400 0.137 0.000 2.026 1003 K HA -0.132 4.163 4.320 -0.042 0.000 0.208 1003 K C 1.556 178.265 176.600 0.181 0.000 1.048 1003 K CA 1.271 57.648 56.287 0.150 0.000 0.929 1003 K CB 0.115 32.670 32.500 0.092 0.000 0.713 1003 K HN 0.521 nan 8.250 nan 0.000 0.439 1004 K N 0.861 121.346 120.400 0.141 0.000 2.032 1004 K HA -0.140 4.155 4.320 -0.042 0.000 0.209 1004 K C 2.164 178.858 176.600 0.158 0.000 1.048 1004 K CA 1.449 57.807 56.287 0.119 0.000 0.927 1004 K CB -0.134 32.419 32.500 0.089 0.000 0.712 1004 K HN 0.198 nan 8.250 nan 0.000 0.441 1005 L N -0.053 121.309 121.223 0.231 0.000 2.093 1005 L HA -0.157 4.158 4.340 -0.042 0.000 0.208 1005 L C 2.549 179.661 176.870 0.404 0.000 1.085 1005 L CA 1.028 56.056 54.840 0.313 0.000 0.755 1005 L CB -0.588 41.673 42.059 0.336 0.000 0.904 1005 L HN 0.504 nan 8.230 nan 0.000 0.435 1006 W N 1.750 123.129 121.300 0.131 0.000 2.381 1006 W HA -0.179 4.455 4.660 -0.043 0.000 0.301 1006 W C 1.999 178.512 176.519 -0.011 0.000 1.205 1006 W CA 1.502 58.730 57.345 -0.196 0.000 1.285 1006 W CB 0.081 29.311 29.460 -0.384 0.000 1.133 1006 W HN 0.227 nan 8.180 nan 0.000 0.521 1007 E N 0.083 120.279 120.200 -0.007 0.000 2.106 1007 E HA -0.247 4.078 4.350 -0.042 0.000 0.192 1007 E C 2.210 178.757 176.600 -0.088 0.000 0.984 1007 E CA 1.070 57.414 56.400 -0.095 0.000 0.806 1007 E CB -0.382 29.329 29.700 0.017 0.000 0.750 1007 E HN 0.210 nan 8.360 nan 0.000 0.458 1008 R N 0.270 120.767 120.500 -0.006 0.000 2.083 1008 R HA -0.237 4.077 4.340 -0.042 0.000 0.237 1008 R C 2.289 178.587 176.300 -0.003 0.000 1.137 1008 R CA 1.701 57.812 56.100 0.020 0.000 0.951 1008 R CB -0.403 29.949 30.300 0.086 0.000 0.851 1008 R HN 0.248 nan 8.270 nan 0.000 0.434 1009 Y N 1.093 121.308 120.300 -0.143 0.000 2.114 1009 Y HA -0.259 4.263 4.550 -0.046 0.000 0.284 1009 Y C 2.560 178.230 175.900 -0.384 0.000 1.143 1009 Y CA 2.487 60.443 58.100 -0.241 0.000 1.135 1009 Y CB -0.456 37.824 38.460 -0.301 0.000 0.980 1009 Y HN 0.307 nan 8.280 nan 0.000 0.499 1010 T N -2.799 111.372 114.554 -0.637 0.000 2.915 1010 T HA -0.231 4.093 4.350 -0.042 0.000 0.269 1010 T C 1.650 176.107 174.700 -0.405 0.000 1.071 1010 T CA 1.660 63.371 62.100 -0.648 0.000 1.132 1010 T CB -0.841 67.651 68.868 -0.628 0.000 0.878 1010 T HN 0.649 nan 8.240 nan 0.000 0.479 1011 H N 1.429 120.296 119.070 -0.338 0.000 2.321 1011 H HA 0.088 4.618 4.556 -0.042 0.000 0.300 1011 H C 2.545 177.726 175.328 -0.245 0.000 1.087 1011 H CA 1.806 57.716 56.048 -0.230 0.000 1.319 1011 H CB -0.149 29.522 29.762 -0.151 0.000 1.379 1011 H HN 0.237 nan 8.280 nan 0.000 0.501 1012 R N 0.841 121.215 120.500 -0.210 0.000 2.115 1012 R HA -0.030 4.284 4.340 -0.042 0.000 0.230 1012 R C 2.494 178.557 176.300 -0.395 0.000 1.111 1012 R CA 1.568 57.517 56.100 -0.252 0.000 0.976 1012 R CB -0.466 29.734 30.300 -0.166 0.000 0.870 1012 R HN 0.368 nan 8.270 nan 0.000 0.445 1013 R N 0.337 120.501 120.500 -0.560 0.000 2.081 1013 R HA -0.146 4.168 4.340 -0.042 0.000 0.235 1013 R C 2.070 178.123 176.300 -0.411 0.000 1.131 1013 R CA 2.044 57.798 56.100 -0.576 0.000 0.960 1013 R CB -0.228 29.615 30.300 -0.761 0.000 0.856 1013 R HN 0.197 nan 8.270 nan 0.000 0.436 1014 K N 0.462 120.635 120.400 -0.379 0.000 2.057 1014 K HA -0.167 4.127 4.320 -0.042 0.000 0.207 1014 K C 1.734 178.157 176.600 -0.295 0.000 1.049 1014 K CA 1.821 57.925 56.287 -0.305 0.000 0.931 1014 K CB 0.049 32.375 32.500 -0.289 0.000 0.714 1014 K HN 0.300 nan 8.250 nan 0.000 0.440 1015 E N 0.013 120.012 120.200 -0.336 0.000 2.077 1015 E HA -0.176 4.148 4.350 -0.042 0.000 0.193 1015 E C 1.997 178.453 176.600 -0.240 0.000 0.989 1015 E CA 1.466 57.709 56.400 -0.262 0.000 0.800 1015 E CB 0.035 29.593 29.700 -0.237 0.000 0.746 1015 E HN 0.104 nan 8.360 nan 0.000 0.452 1016 V N 0.795 120.514 119.914 -0.324 0.000 2.307 1016 V HA -0.263 3.831 4.120 -0.042 0.000 0.245 1016 V C 2.443 178.288 176.094 -0.415 0.000 1.045 1016 V CA 1.870 63.877 62.300 -0.489 0.000 1.024 1016 V CB -0.522 30.936 31.823 -0.608 0.000 0.651 1016 V HN 0.266 nan 8.190 nan 0.000 0.449 1017 S N -0.367 115.134 115.700 -0.331 0.000 2.365 1017 S HA -0.294 4.150 4.470 -0.042 0.000 0.225 1017 S C 1.960 176.449 174.600 -0.185 0.000 1.039 1017 S CA 2.204 60.255 58.200 -0.247 0.000 1.033 1017 S CB -0.341 62.738 63.200 -0.201 0.000 0.887 1017 S HN 0.722 nan 8.310 nan 0.000 0.447 1018 E N 0.107 120.208 120.200 -0.165 0.000 2.268 1018 E HA -0.098 4.227 4.350 -0.042 0.000 0.195 1018 E C 1.762 178.310 176.600 -0.087 0.000 0.995 1018 E CA 0.926 57.260 56.400 -0.110 0.000 0.836 1018 E CB -0.075 29.561 29.700 -0.106 0.000 0.763 1018 E HN 0.673 nan 8.360 nan 0.000 0.491 1019 E N 0.322 120.462 120.200 -0.099 0.000 2.502 1019 E HA -0.025 4.299 4.350 -0.042 0.000 0.194 1019 E C 0.264 176.836 176.600 -0.047 0.000 1.062 1019 E CA 0.054 56.436 56.400 -0.030 0.000 0.867 1019 E CB 0.192 29.940 29.700 0.080 0.000 0.888 1019 E HN -0.022 nan 8.360 nan 0.000 0.510 1020 N N 0.222 118.820 118.700 -0.170 0.000 2.664 1020 N HA -0.037 4.677 4.740 -0.042 0.000 0.287 1020 N C -1.097 173.998 175.510 -0.692 0.000 1.869 1020 N CA -0.239 52.581 53.050 -0.384 0.000 0.832 1020 N CB -0.170 38.112 38.487 -0.341 0.000 1.293 1020 N HN 0.152 nan 8.380 nan 0.000 0.498 1021 H N 0.204 119.286 119.070 0.019 0.000 2.557 1021 H HA -0.252 4.280 4.556 -0.041 0.000 0.319 1021 H C -0.092 175.249 175.328 0.022 0.000 1.102 1021 H CA 1.016 57.073 56.048 0.014 0.000 1.126 1021 H CB -2.036 27.733 29.762 0.012 0.000 1.498 1021 H HN 0.544 nan 8.280 nan 0.000 0.411 1022 N N 0.181 118.881 118.700 -0.000 0.000 2.740 1022 N HA -0.242 4.472 4.740 -0.042 0.000 0.248 1022 N C -0.995 174.547 175.510 0.054 0.000 1.062 1022 N CA 1.592 54.643 53.050 0.001 0.000 0.704 1022 N CB -1.216 37.283 38.487 0.020 0.000 0.968 1022 N HN 0.932 nan 8.380 nan 0.000 0.547 1023 H N -1.080 117.903 119.070 -0.145 0.000 3.092 1023 H HA 0.685 5.216 4.556 -0.041 0.000 0.308 1023 H C 0.749 175.967 175.328 -0.182 0.000 1.047 1023 H CA 0.032 56.008 56.048 -0.122 0.000 1.466 1023 H CB 0.718 30.441 29.762 -0.065 0.000 1.597 1023 H HN 0.162 nan 8.280 nan 0.000 0.512 1024 A N 3.892 126.522 122.820 -0.318 0.000 2.015 1024 A HA -0.101 4.193 4.320 -0.042 0.000 0.219 1024 A C 1.129 178.383 177.584 -0.549 0.000 1.163 1024 A CA 0.987 52.782 52.037 -0.403 0.000 0.646 1024 A CB -0.484 18.346 19.000 -0.283 0.000 0.806 1024 A HN 0.891 nan 8.150 nan 0.000 0.448 1025 N N -0.368 117.805 118.700 -0.879 0.000 2.696 1025 N HA -0.178 4.537 4.740 -0.042 0.000 0.256 1025 N C -0.306 175.009 175.510 -0.326 0.000 1.031 1025 N CA 1.112 53.753 53.050 -0.682 0.000 0.730 1025 N CB -1.488 36.639 38.487 -0.601 0.000 0.894 1025 N HN 0.795 nan 8.380 nan 0.000 0.544 1026 E N 0.992 121.060 120.200 -0.219 0.000 2.259 1026 E HA 0.320 4.645 4.350 -0.042 0.000 0.281 1026 E C -0.262 176.242 176.600 -0.159 0.000 1.027 1026 E CA -0.555 55.748 56.400 -0.162 0.000 0.838 1026 E CB 0.539 30.193 29.700 -0.076 0.000 1.066 1026 E HN 0.182 nan 8.360 nan 0.000 0.401 1027 R N 3.411 123.776 120.500 -0.226 0.000 2.892 1027 R HA 0.464 4.779 4.340 -0.042 0.000 0.265 1027 R C -0.498 175.629 176.300 -0.289 0.000 1.025 1027 R CA -1.061 54.891 56.100 -0.246 0.000 0.982 1027 R CB 1.261 31.347 30.300 -0.357 0.000 1.185 1027 R HN 0.624 nan 8.270 nan 0.000 0.484 1028 M N 2.766 122.189 119.600 -0.295 0.000 2.149 1028 M HA 0.490 4.944 4.480 -0.042 0.000 0.342 1028 M C -0.582 175.475 176.300 -0.406 0.000 1.068 1028 M CA -0.290 54.692 55.300 -0.529 0.000 0.991 1028 M CB 0.613 32.788 32.600 -0.708 0.000 1.596 1028 M HN 0.387 nan 8.290 nan 0.000 0.439 1029 L N 2.265 123.244 121.223 -0.407 0.000 2.376 1029 L HA 0.642 4.957 4.340 -0.042 0.000 0.258 1029 L C -0.948 175.962 176.870 0.067 0.000 1.013 1029 L CA -0.769 54.038 54.840 -0.056 0.000 0.822 1029 L CB 2.390 44.464 42.059 0.025 0.000 1.388 1029 L HN 0.387 nan 8.230 nan 0.000 0.413 1030 F N -0.349 119.886 119.950 0.475 0.000 2.377 1030 F HA 0.446 4.947 4.527 -0.044 0.000 0.328 1030 F C 0.063 176.132 175.800 0.449 0.000 1.094 1030 F CA -0.197 58.066 58.000 0.439 0.000 1.093 1030 F CB 0.933 40.101 39.000 0.279 0.000 1.214 1030 F HN 0.365 nan 8.300 nan 0.000 0.518 1031 H N 0.095 119.428 119.070 0.439 0.000 2.877 1031 H HA 0.577 5.107 4.556 -0.043 0.000 0.347 1031 H C -0.580 174.840 175.328 0.152 0.000 1.042 1031 H CA -0.644 55.513 56.048 0.182 0.000 1.276 1031 H CB 1.386 31.192 29.762 0.075 0.000 1.681 1031 H HN 0.751 nan 8.280 nan 0.000 0.521 1032 G N 2.308 110.907 108.800 -0.334 0.000 2.415 1032 G HA2 0.509 4.444 3.960 -0.042 0.000 0.327 1032 G HA3 0.509 4.444 3.960 -0.042 0.000 0.327 1032 G C -1.245 173.419 174.900 -0.395 0.000 1.182 1032 G CA -0.450 44.519 45.100 -0.218 0.000 0.924 1032 G HN 0.620 nan 8.290 nan 0.000 0.470 1033 S N 1.598 117.168 115.700 -0.216 0.000 2.543 1033 S HA 0.583 5.028 4.470 -0.042 0.000 0.274 1033 S C -2.356 172.082 174.600 -0.270 0.000 1.149 1033 S CA -0.836 57.233 58.200 -0.219 0.000 0.866 1033 S CB 2.178 65.373 63.200 -0.009 0.000 1.111 1033 S HN 0.210 nan 8.310 nan 0.000 0.457 1034 P HA 0.132 nan 4.420 nan 0.000 0.230 1034 P C 0.271 177.341 177.300 -0.384 0.000 1.158 1034 P CA 0.747 63.560 63.100 -0.478 0.000 0.769 1034 P CB -0.183 31.146 31.700 -0.618 0.000 0.807 1035 F N -1.694 118.297 119.950 0.069 0.000 2.668 1035 F HA 0.169 4.694 4.527 -0.003 0.000 0.297 1035 F C 2.018 177.801 175.800 -0.029 0.000 1.124 1035 F CA -0.920 57.125 58.000 0.074 0.000 1.353 1035 F CB -1.421 37.710 39.000 0.219 0.000 0.992 1035 F HN -0.232 nan 8.300 nan 0.000 0.524 1036 V N 0.846 120.793 119.914 0.055 0.000 2.380 1036 V HA -0.367 3.727 4.120 -0.042 0.000 0.251 1036 V C 2.282 178.363 176.094 -0.021 0.000 1.063 1036 V CA 2.793 65.082 62.300 -0.018 0.000 1.055 1036 V CB -0.317 31.500 31.823 -0.011 0.000 0.657 1036 V HN 0.445 nan 8.190 nan 0.000 0.455 1037 N N 0.200 118.934 118.700 0.058 0.000 2.142 1037 N HA -0.056 4.658 4.740 -0.042 0.000 0.186 1037 N C 1.799 177.402 175.510 0.155 0.000 1.023 1037 N CA 1.798 54.918 53.050 0.117 0.000 0.852 1037 N CB -0.508 38.060 38.487 0.135 0.000 0.998 1037 N HN 0.598 nan 8.380 nan 0.000 0.424 1038 A N 0.291 123.189 122.820 0.129 0.000 1.933 1038 A HA -0.065 4.229 4.320 -0.042 0.000 0.218 1038 A C 2.213 179.785 177.584 -0.020 0.000 1.175 1038 A CA 0.959 53.064 52.037 0.114 0.000 0.628 1038 A CB -0.692 18.413 19.000 0.176 0.000 0.814 1038 A HN 0.366 nan 8.150 nan 0.000 0.444 1039 I N 0.369 120.806 120.570 -0.222 0.000 2.179 1039 I HA -0.256 3.888 4.170 -0.042 0.000 0.242 1039 I C 2.447 178.317 176.117 -0.411 0.000 1.088 1039 I CA 1.803 62.778 61.300 -0.543 0.000 1.357 1039 I CB -0.356 37.114 38.000 -0.883 0.000 1.051 1039 I HN 0.572 nan 8.210 nan 0.000 0.409 1040 I N -2.110 118.264 120.570 -0.327 0.000 2.676 1040 I HA -0.185 3.959 4.170 -0.042 0.000 0.259 1040 I C 2.329 178.196 176.117 -0.417 0.000 1.194 1040 I CA 1.535 62.605 61.300 -0.385 0.000 1.473 1040 I CB -0.641 37.137 38.000 -0.370 0.000 1.096 1040 I HN 0.245 nan 8.210 nan 0.000 0.443 1041 H N 1.750 120.763 119.070 -0.095 0.000 2.431 1041 H HA 0.181 4.709 4.556 -0.047 0.000 0.295 1041 H C 1.274 176.587 175.328 -0.026 0.000 1.038 1041 H CA 1.023 57.045 56.048 -0.043 0.000 1.360 1041 H CB 0.424 30.173 29.762 -0.022 0.000 1.433 1041 H HN 0.420 nan 8.280 nan 0.000 0.536 1042 K N -0.419 120.017 120.400 0.059 0.000 2.440 1042 K HA 0.270 4.565 4.320 -0.042 0.000 0.207 1042 K C 0.239 176.864 176.600 0.042 0.000 1.112 1042 K CA 0.367 56.691 56.287 0.062 0.000 1.036 1042 K CB 2.272 34.821 32.500 0.082 0.000 0.935 1042 K HN 0.311 nan 8.250 nan 0.000 0.564 1043 G N 1.143 109.917 108.800 -0.043 0.000 2.663 1043 G HA2 -0.218 3.716 3.960 -0.042 0.000 0.686 1043 G HA3 -0.218 3.716 3.960 -0.042 0.000 0.686 1043 G C -0.860 174.014 174.900 -0.043 0.000 1.288 1043 G CA -1.053 44.021 45.100 -0.044 0.000 0.836 1043 G HN 0.027 nan 8.290 nan 0.000 0.584 1044 F N 1.974 121.955 119.950 0.052 0.000 2.471 1044 F HA 0.517 5.013 4.527 -0.053 0.000 0.353 1044 F C 1.070 177.022 175.800 0.253 0.000 1.113 1044 F CA 1.291 59.385 58.000 0.156 0.000 1.262 1044 F CB 1.343 40.402 39.000 0.098 0.000 1.146 1044 F HN 0.903 nan 8.300 nan 0.000 0.578 1045 D N -0.425 120.322 120.400 0.579 0.000 2.759 1045 D HA 0.150 4.765 4.640 -0.042 0.000 0.321 1045 D C 0.502 176.864 176.300 0.104 0.000 1.267 1045 D CA -0.674 53.469 54.000 0.239 0.000 0.933 1045 D CB 0.285 41.154 40.800 0.115 0.000 1.431 1045 D HN 0.328 nan 8.370 nan 0.000 0.504 1046 E N 0.469 120.688 120.200 0.031 0.000 2.169 1046 E HA -0.302 4.023 4.350 -0.042 0.000 0.202 1046 E C 1.503 178.054 176.600 -0.082 0.000 1.016 1046 E CA 1.275 57.674 56.400 -0.001 0.000 0.817 1046 E CB -0.539 29.157 29.700 -0.008 0.000 0.736 1046 E HN 0.516 nan 8.360 nan 0.000 0.462 1047 R N 0.018 120.352 120.500 -0.276 0.000 2.237 1047 R HA -0.047 4.267 4.340 -0.042 0.000 0.219 1047 R C 1.280 177.341 176.300 -0.398 0.000 1.080 1047 R CA 1.153 57.000 56.100 -0.423 0.000 0.995 1047 R CB -0.305 29.604 30.300 -0.652 0.000 0.875 1047 R HN 0.497 nan 8.270 nan 0.000 0.462 1048 H N -0.702 118.450 119.070 0.136 0.000 2.549 1048 H HA 0.326 4.879 4.556 -0.004 0.000 0.279 1048 H C 0.290 175.783 175.328 0.275 0.000 1.018 1048 H CA -0.271 55.950 56.048 0.287 0.000 1.175 1048 H CB 0.571 30.540 29.762 0.345 0.000 1.485 1048 H HN 0.130 nan 8.280 nan 0.000 0.543 1049 A N 0.787 123.762 122.820 0.257 0.000 2.332 1049 A HA 0.174 4.469 4.320 -0.042 0.000 0.258 1049 A C -0.837 176.928 177.584 0.302 0.000 1.087 1049 A CA -0.381 51.814 52.037 0.263 0.000 0.802 1049 A CB 0.069 19.183 19.000 0.190 0.000 1.042 1049 A HN 0.596 nan 8.150 nan 0.000 0.489 1050 Y N 3.398 123.777 120.300 0.131 0.000 2.593 1050 Y HA 0.269 4.790 4.550 -0.048 0.000 0.331 1050 Y C 0.426 176.346 175.900 0.033 0.000 0.986 1050 Y CA -1.285 56.806 58.100 -0.016 0.000 1.262 1050 Y CB 0.337 38.568 38.460 -0.382 0.000 1.098 1050 Y HN 0.567 nan 8.280 nan 0.000 0.506 1051 I N 4.478 125.171 120.570 0.206 0.000 2.163 1051 I HA -0.198 3.946 4.170 -0.042 0.000 0.243 1051 I C 2.324 178.383 176.117 -0.098 0.000 1.085 1051 I CA 1.662 63.001 61.300 0.065 0.000 1.347 1051 I CB -1.433 36.616 38.000 0.082 0.000 1.044 1051 I HN 0.802 nan 8.210 nan 0.000 0.408 1052 G N 0.482 109.164 108.800 -0.197 0.000 3.124 1052 G HA2 0.197 4.131 3.960 -0.042 0.000 0.212 1052 G HA3 0.197 4.131 3.960 -0.042 0.000 0.212 1052 G C 0.897 175.308 174.900 -0.816 0.000 1.181 1052 G CA 0.227 45.113 45.100 -0.357 0.000 0.803 1052 G HN 0.502 nan 8.290 nan 0.000 0.529 1053 G N 0.525 108.561 108.800 -1.273 0.000 2.491 1053 G HA2 0.308 4.243 3.960 -0.042 0.000 0.238 1053 G HA3 0.308 4.243 3.960 -0.042 0.000 0.238 1053 G C 1.184 175.857 174.900 -0.378 0.000 1.277 1053 G CA -0.203 44.179 45.100 -1.197 0.000 0.851 1053 G HN 0.344 nan 8.290 nan 0.000 0.573 1054 M N 0.730 120.124 119.600 -0.344 0.000 2.630 1054 M HA 0.190 4.645 4.480 -0.042 0.000 0.254 1054 M C 0.265 176.263 176.300 -0.503 0.000 1.092 1054 M CA 1.245 56.296 55.300 -0.416 0.000 1.087 1054 M CB -0.150 32.152 32.600 -0.498 0.000 1.453 1054 M HN 0.318 nan 8.290 nan 0.000 0.509 1055 F N 1.821 121.912 119.950 0.235 0.000 2.684 1055 F HA 0.653 5.153 4.527 -0.045 0.000 0.298 1055 F C 1.243 177.176 175.800 0.222 0.000 1.120 1055 F CA -0.040 58.071 58.000 0.184 0.000 1.332 1055 F CB -0.357 38.714 39.000 0.119 0.000 0.986 1055 F HN 0.388 nan 8.300 nan 0.000 0.524 1056 G N 0.714 109.675 108.800 0.268 0.000 2.712 1056 G HA2 0.133 4.067 3.960 -0.042 0.000 0.683 1056 G HA3 0.133 4.067 3.960 -0.042 0.000 0.683 1056 G C -0.260 174.839 174.900 0.330 0.000 1.320 1056 G CA -0.780 44.467 45.100 0.244 0.000 0.847 1056 G HN 0.630 nan 8.290 nan 0.000 0.553 1057 A N 0.817 123.792 122.820 0.258 0.000 2.906 1057 A HA 0.704 4.999 4.320 -0.042 0.000 0.289 1057 A C 1.142 178.911 177.584 0.308 0.000 1.675 1057 A CA 1.487 53.665 52.037 0.236 0.000 1.372 1057 A CB -0.670 18.412 19.000 0.136 0.000 1.091 1057 A HN 2.292 nan 8.150 nan 0.000 0.579 1058 G N 0.312 109.284 108.800 0.287 0.000 3.140 1058 G HA2 0.612 4.547 3.960 -0.042 0.000 0.271 1058 G HA3 0.612 4.547 3.960 -0.042 0.000 0.271 1058 G C -0.663 174.333 174.900 0.160 0.000 1.370 1058 G CA -0.844 44.216 45.100 -0.065 0.000 1.014 1058 G HN 0.443 nan 8.290 nan 0.000 0.541 1059 I N 0.485 121.052 120.570 -0.006 0.000 2.336 1059 I HA 0.305 4.450 4.170 -0.042 0.000 0.292 1059 I C -1.019 175.124 176.117 0.044 0.000 0.991 1059 I CA -0.509 60.857 61.300 0.110 0.000 1.227 1059 I CB 1.234 39.231 38.000 -0.006 0.000 1.366 1059 I HN 0.326 nan 8.210 nan 0.000 0.466 1060 Y N 5.501 125.733 120.300 -0.114 0.000 2.361 1060 Y HA 0.566 5.087 4.550 -0.048 0.000 0.332 1060 Y C -0.355 175.387 175.900 -0.263 0.000 1.101 1060 Y CA -0.445 57.632 58.100 -0.038 0.000 1.137 1060 Y CB 1.442 39.892 38.460 -0.016 0.000 1.207 1060 Y HN 0.348 nan 8.280 nan 0.000 0.463 1061 F N 0.914 121.016 119.950 0.253 0.000 2.613 1061 F HA 0.805 5.305 4.527 -0.045 0.000 0.314 1061 F C -0.347 175.640 175.800 0.312 0.000 1.075 1061 F CA -1.039 57.129 58.000 0.281 0.000 0.945 1061 F CB 1.930 41.028 39.000 0.164 0.000 1.310 1061 F HN 0.437 nan 8.300 nan 0.000 0.467 1062 A N 0.856 123.999 122.820 0.539 0.000 2.435 1062 A HA 0.572 4.866 4.320 -0.042 0.000 0.304 1062 A C 0.147 178.051 177.584 0.532 0.000 1.064 1062 A CA -0.557 51.761 52.037 0.468 0.000 0.727 1062 A CB 1.385 20.610 19.000 0.375 0.000 1.284 1062 A HN 0.892 nan 8.150 nan 0.000 0.415 1063 E N 0.713 121.186 120.200 0.455 0.000 2.107 1063 E HA -0.099 4.225 4.350 -0.042 0.000 0.191 1063 E C -0.173 176.696 176.600 0.449 0.000 0.982 1063 E CA 0.776 57.442 56.400 0.444 0.000 0.809 1063 E CB -0.025 29.878 29.700 0.338 0.000 0.756 1063 E HN 0.737 nan 8.360 nan 0.000 0.459 1064 N N 0.861 119.755 118.700 0.324 0.000 2.411 1064 N HA -0.020 4.694 4.740 -0.042 0.000 0.259 1064 N C 0.873 176.455 175.510 0.121 0.000 1.103 1064 N CA -0.167 53.010 53.050 0.213 0.000 0.954 1064 N CB 1.221 39.825 38.487 0.194 0.000 1.085 1064 N HN 0.016 nan 8.380 nan 0.000 0.485 1065 S N 1.145 116.707 115.700 -0.229 0.000 2.387 1065 S HA -0.258 4.186 4.470 -0.042 0.000 0.230 1065 S C 1.906 176.449 174.600 -0.096 0.000 1.035 1065 S CA 1.529 59.326 58.200 -0.673 0.000 1.014 1065 S CB -0.481 62.064 63.200 -1.090 0.000 0.836 1065 S HN 0.607 nan 8.310 nan 0.000 0.466 1066 S N 1.987 117.785 115.700 0.165 0.000 2.423 1066 S HA -0.040 4.405 4.470 -0.042 0.000 0.231 1066 S C 1.714 176.410 174.600 0.160 0.000 1.014 1066 S CA 1.138 59.539 58.200 0.336 0.000 0.965 1066 S CB -0.440 63.007 63.200 0.412 0.000 0.785 1066 S HN 0.543 nan 8.310 nan 0.000 0.495 1067 K N 2.149 122.696 120.400 0.246 0.000 2.001 1067 K HA 0.106 4.401 4.320 -0.042 0.000 0.208 1067 K C 2.204 178.929 176.600 0.207 0.000 1.048 1067 K CA 1.912 58.335 56.287 0.227 0.000 0.932 1067 K CB -1.101 31.613 32.500 0.356 0.000 0.715 1067 K HN 0.306 nan 8.250 nan 0.000 0.437 1068 S N 0.873 116.691 115.700 0.197 0.000 2.400 1068 S HA -0.174 4.270 4.470 -0.042 0.000 0.232 1068 S C 1.704 176.364 174.600 0.100 0.000 1.025 1068 S CA 1.530 59.829 58.200 0.165 0.000 0.993 1068 S CB -0.688 62.613 63.200 0.167 0.000 0.808 1068 S HN 0.571 nan 8.310 nan 0.000 0.478 1069 N N 1.457 120.192 118.700 0.058 0.000 2.205 1069 N HA -0.161 4.554 4.740 -0.042 0.000 0.186 1069 N C 1.606 177.092 175.510 -0.039 0.000 1.015 1069 N CA 1.193 54.270 53.050 0.045 0.000 0.862 1069 N CB -0.223 38.362 38.487 0.163 0.000 0.986 1069 N HN 0.476 nan 8.380 nan 0.000 0.429 1070 Q N -1.590 118.155 119.800 -0.092 0.000 2.437 1070 Q HA -0.124 4.190 4.340 -0.042 0.000 0.210 1070 Q C 0.531 176.253 176.000 -0.463 0.000 0.972 1070 Q CA 0.901 56.533 55.803 -0.285 0.000 0.903 1070 Q CB 0.021 28.503 28.738 -0.427 0.000 0.967 1070 Q HN 0.648 nan 8.270 nan 0.000 0.486 1071 Y N -1.913 118.284 120.300 -0.173 0.000 2.467 1071 Y HA 0.058 4.583 4.550 -0.041 0.000 0.250 1071 Y C 1.797 177.534 175.900 -0.272 0.000 1.155 1071 Y CA -0.276 57.686 58.100 -0.231 0.000 1.249 1071 Y CB 0.620 38.907 38.460 -0.288 0.000 1.146 1071 Y HN -0.132 nan 8.280 nan 0.000 0.524 1072 V N -0.753 119.032 119.914 -0.214 0.000 2.392 1072 V HA -0.314 3.780 4.120 -0.042 0.000 0.249 1072 V C 0.966 176.789 176.094 -0.451 0.000 1.059 1072 V CA 2.034 64.095 62.300 -0.399 0.000 1.051 1072 V CB -0.525 30.950 31.823 -0.580 0.000 0.658 1072 V HN 0.406 nan 8.190 nan 0.000 0.455 1073 Y N -0.119 120.094 120.300 -0.145 0.000 2.555 1073 Y HA 0.563 5.087 4.550 -0.044 0.000 0.259 1073 Y C 1.051 176.854 175.900 -0.162 0.000 1.179 1073 Y CA -0.021 57.987 58.100 -0.152 0.000 1.230 1073 Y CB 0.219 38.596 38.460 -0.139 0.000 1.146 1073 Y HN 0.305 nan 8.280 nan 0.000 0.526 1074 G N -0.005 108.752 108.800 -0.072 0.000 2.434 1074 G HA2 -0.138 3.796 3.960 -0.042 0.000 0.671 1074 G HA3 -0.138 3.796 3.960 -0.042 0.000 0.671 1074 G C -0.803 174.035 174.900 -0.103 0.000 1.280 1074 G CA -1.107 43.936 45.100 -0.095 0.000 0.975 1074 G HN 0.045 nan 8.290 nan 0.000 0.510 1075 I N 1.862 122.388 120.570 -0.074 0.000 2.741 1075 I HA 0.302 4.447 4.170 -0.042 0.000 0.288 1075 I C 1.786 177.807 176.117 -0.161 0.000 1.192 1075 I CA 1.953 63.186 61.300 -0.112 0.000 1.426 1075 I CB 0.445 38.408 38.000 -0.062 0.000 1.367 1075 I HN 2.163 nan 8.210 nan 0.000 0.563 1076 G N 4.468 113.090 108.800 -0.296 0.000 2.168 1076 G HA2 -0.199 3.736 3.960 -0.042 0.000 0.257 1076 G HA3 -0.199 3.736 3.960 -0.042 0.000 0.257 1076 G C 1.029 175.826 174.900 -0.172 0.000 0.997 1076 G CA 0.398 45.385 45.100 -0.187 0.000 0.708 1076 G HN 1.655 nan 8.290 nan 0.000 0.520 1077 G N -1.649 107.012 108.800 -0.232 0.000 2.184 1077 G HA2 0.212 4.146 3.960 -0.042 0.000 0.264 1077 G HA3 0.212 4.146 3.960 -0.042 0.000 0.264 1077 G C 1.898 176.765 174.900 -0.056 0.000 0.975 1077 G CA 0.604 45.628 45.100 -0.126 0.000 0.642 1077 G HN 2.688 nan 8.290 nan 0.000 0.536 1078 G N -0.626 108.135 108.800 -0.064 0.000 2.634 1078 G HA2 -0.067 3.868 3.960 -0.042 0.000 0.309 1078 G HA3 -0.067 3.868 3.960 -0.042 0.000 0.309 1078 G C 1.215 176.077 174.900 -0.063 0.000 1.265 1078 G CA 2.574 47.648 45.100 -0.043 0.000 0.998 1078 G HN 2.121 nan 8.290 nan 0.000 0.551 1079 T N -0.749 113.758 114.554 -0.078 0.000 3.186 1079 T HA 0.570 4.894 4.350 -0.042 0.000 0.257 1079 T C 1.717 176.311 174.700 -0.176 0.000 1.029 1079 T CA 1.154 63.190 62.100 -0.107 0.000 0.916 1079 T CB -0.104 68.711 68.868 -0.088 0.000 1.041 1079 T HN 2.700 nan 8.240 nan 0.000 0.562 1080 G N 1.397 110.068 108.800 -0.215 0.000 2.632 1080 G HA2 -0.224 3.710 3.960 -0.042 0.000 0.224 1080 G HA3 -0.224 3.710 3.960 -0.042 0.000 0.224 1080 G C 0.236 174.624 174.900 -0.852 0.000 1.341 1080 G CA -0.547 44.320 45.100 -0.389 0.000 0.880 1080 G HN 1.510 nan 8.290 nan 0.000 0.566 1081 C N -0.156 118.523 119.300 -1.036 0.000 2.665 1081 C HA 0.509 4.943 4.460 -0.042 0.000 0.416 1081 C C 0.148 174.820 174.990 -0.531 0.000 1.305 1081 C CA -0.195 58.146 59.018 -1.128 0.000 1.903 1081 C CB 0.688 28.112 27.740 -0.527 0.000 2.704 1081 C HN 0.757 nan 8.230 nan 0.000 0.629 1082 P HA -0.078 nan 4.420 nan 0.000 0.218 1082 P C 1.699 178.876 177.300 -0.205 0.000 1.149 1082 P CA 1.213 64.184 63.100 -0.215 0.000 0.817 1082 P CB -0.141 31.482 31.700 -0.128 0.000 0.785 1083 V N -0.362 119.404 119.914 -0.245 0.000 2.302 1083 V HA -0.163 3.932 4.120 -0.042 0.000 0.243 1083 V C 1.879 177.719 176.094 -0.424 0.000 1.036 1083 V CA 1.988 64.064 62.300 -0.373 0.000 1.020 1083 V CB -1.410 30.088 31.823 -0.540 0.000 0.657 1083 V HN 0.188 nan 8.190 nan 0.000 0.453 1084 H N -0.771 118.216 119.070 -0.138 0.000 2.652 1084 H HA 0.276 4.806 4.556 -0.043 0.000 0.274 1084 H C 0.389 175.635 175.328 -0.137 0.000 1.021 1084 H CA -0.409 55.568 56.048 -0.119 0.000 1.187 1084 H CB 0.274 29.973 29.762 -0.105 0.000 1.505 1084 H HN 0.092 nan 8.280 nan 0.000 0.530 1085 K N 1.435 121.783 120.400 -0.087 0.000 3.077 1085 K HA -0.194 4.101 4.320 -0.042 0.000 0.264 1085 K C -0.889 175.636 176.600 -0.125 0.000 1.008 1085 K CA 0.706 56.917 56.287 -0.127 0.000 0.740 1085 K CB -1.373 31.073 32.500 -0.091 0.000 1.273 1085 K HN 0.462 nan 8.250 nan 0.000 0.477 1086 D N 0.164 120.474 120.400 -0.151 0.000 2.471 1086 D HA 0.249 4.864 4.640 -0.042 0.000 0.245 1086 D C 0.960 177.141 176.300 -0.199 0.000 1.116 1086 D CA -0.637 53.271 54.000 -0.153 0.000 0.853 1086 D CB 0.766 41.486 40.800 -0.132 0.000 1.123 1086 D HN 0.014 nan 8.370 nan 0.000 0.540 1087 R N 1.444 121.835 120.500 -0.181 0.000 2.189 1087 R HA -0.026 4.288 4.340 -0.042 0.000 0.223 1087 R C 1.075 177.305 176.300 -0.117 0.000 1.092 1087 R CA 0.541 56.562 56.100 -0.132 0.000 0.989 1087 R CB 0.179 30.371 30.300 -0.180 0.000 0.876 1087 R HN 0.160 nan 8.270 nan 0.000 0.457 1088 S N 0.159 115.743 115.700 -0.193 0.000 2.561 1088 S HA 0.075 4.520 4.470 -0.042 0.000 0.245 1088 S C 0.016 174.267 174.600 -0.581 0.000 1.001 1088 S CA -0.628 57.381 58.200 -0.319 0.000 1.002 1088 S CB -0.282 62.760 63.200 -0.262 0.000 0.805 1088 S HN 0.331 nan 8.310 nan 0.000 0.458 1089 C N 1.931 121.019 119.300 -0.353 0.000 2.590 1089 C HA 0.176 4.611 4.460 -0.042 0.000 0.411 1089 C C 1.004 175.780 174.990 -0.357 0.000 1.420 1089 C CA 0.131 58.957 59.018 -0.320 0.000 1.643 1089 C CB -1.348 26.306 27.740 -0.143 0.000 2.528 1089 C HN 0.714 nan 8.230 nan 0.000 0.606 1090 Y N 4.032 124.302 120.300 -0.049 0.000 2.458 1090 Y HA 0.270 4.795 4.550 -0.041 0.000 0.256 1090 Y C 1.493 177.385 175.900 -0.012 0.000 1.159 1090 Y CA 0.165 58.251 58.100 -0.023 0.000 1.261 1090 Y CB -0.270 38.180 38.460 -0.018 0.000 1.119 1090 Y HN 0.615 nan 8.280 nan 0.000 0.524 1091 I N -2.300 118.314 120.570 0.073 0.000 2.947 1091 I HA -0.017 4.128 4.170 -0.042 0.000 0.263 1091 I C 0.607 176.803 176.117 0.131 0.000 1.130 1091 I CA 0.139 61.489 61.300 0.082 0.000 1.448 1091 I CB -0.047 37.957 38.000 0.007 0.000 1.222 1091 I HN -0.086 nan 8.210 nan 0.000 0.453 1092 C N 1.706 121.073 119.300 0.113 0.000 2.662 1092 C HA 0.069 4.503 4.460 -0.042 0.000 0.420 1092 C C 0.643 175.731 174.990 0.163 0.000 1.314 1092 C CA -0.209 58.881 59.018 0.121 0.000 1.963 1092 C CB -0.955 26.858 27.740 0.121 0.000 2.686 1092 C HN 0.319 nan 8.230 nan 0.000 0.609 1093 H N 2.520 121.565 119.070 -0.041 0.000 2.767 1093 H HA 0.260 4.790 4.556 -0.043 0.000 0.316 1093 H C 0.230 175.431 175.328 -0.212 0.000 1.059 1093 H CA -0.109 55.864 56.048 -0.126 0.000 1.461 1093 H CB 0.662 30.381 29.762 -0.072 0.000 1.475 1093 H HN 0.557 nan 8.280 nan 0.000 0.531 1094 R N 2.322 122.577 120.500 -0.408 0.000 2.758 1094 R HA 0.345 4.660 4.340 -0.042 0.000 0.265 1094 R C -0.470 175.484 176.300 -0.576 0.000 1.016 1094 R CA -0.775 54.943 56.100 -0.638 0.000 1.040 1094 R CB 1.559 31.190 30.300 -1.114 0.000 1.152 1094 R HN 0.624 nan 8.270 nan 0.000 0.503 1095 Q N 1.237 120.862 119.800 -0.291 0.000 2.372 1095 Q HA 0.506 4.820 4.340 -0.042 0.000 0.273 1095 Q C -1.172 174.901 176.000 0.122 0.000 1.078 1095 Q CA -0.664 55.129 55.803 -0.017 0.000 0.806 1095 Q CB 2.702 31.430 28.738 -0.017 0.000 1.332 1095 Q HN 0.313 nan 8.270 nan 0.000 0.435 1096 L N 2.036 123.389 121.223 0.217 0.000 2.333 1096 L HA 0.599 4.914 4.340 -0.042 0.000 0.263 1096 L C -0.984 176.003 176.870 0.195 0.000 1.014 1096 L CA -0.999 53.942 54.840 0.168 0.000 0.820 1096 L CB 1.883 43.997 42.059 0.091 0.000 1.352 1096 L HN 0.404 nan 8.230 nan 0.000 0.421 1097 L N 1.474 122.854 121.223 0.261 0.000 2.322 1097 L HA 0.418 4.733 4.340 -0.042 0.000 0.279 1097 L C -1.079 176.049 176.870 0.430 0.000 1.036 1097 L CA -0.379 54.636 54.840 0.293 0.000 0.807 1097 L CB 1.670 43.891 42.059 0.271 0.000 1.226 1097 L HN 0.332 nan 8.230 nan 0.000 0.433 1098 F N 2.828 122.875 119.950 0.162 0.000 2.375 1098 F HA 0.480 4.981 4.527 -0.043 0.000 0.361 1098 F C -0.398 175.437 175.800 0.059 0.000 1.117 1098 F CA -1.077 56.917 58.000 -0.010 0.000 1.037 1098 F CB 0.724 39.684 39.000 -0.066 0.000 1.192 1098 F HN 0.353 nan 8.300 nan 0.000 0.452 1099 C N 5.486 124.699 119.300 -0.145 0.000 2.435 1099 C HA 0.580 5.014 4.460 -0.042 0.000 0.333 1099 C C 0.151 174.922 174.990 -0.365 0.000 1.202 1099 C CA -1.026 57.906 59.018 -0.144 0.000 1.830 1099 C CB 1.704 29.490 27.740 0.077 0.000 2.326 1099 C HN 0.835 nan 8.230 nan 0.000 0.507 1100 R N 1.497 121.816 120.500 -0.302 0.000 2.221 1100 R HA 0.625 4.939 4.340 -0.042 0.000 0.327 1100 R C -1.420 174.646 176.300 -0.390 0.000 1.033 1100 R CA 0.007 55.904 56.100 -0.338 0.000 0.887 1100 R CB 0.482 30.620 30.300 -0.271 0.000 1.057 1100 R HN 0.664 nan 8.270 nan 0.000 0.455 1101 V N 3.484 123.196 119.914 -0.337 0.000 2.588 1101 V HA 0.272 4.366 4.120 -0.042 0.000 0.304 1101 V C -0.212 175.762 176.094 -0.201 0.000 1.042 1101 V CA -0.796 61.285 62.300 -0.365 0.000 0.877 1101 V CB 2.223 33.612 31.823 -0.722 0.000 0.996 1101 V HN 0.760 nan 8.190 nan 0.000 0.425 1102 T N 5.777 120.266 114.554 -0.108 0.000 2.733 1102 T HA 0.447 4.771 4.350 -0.042 0.000 0.294 1102 T C 1.032 175.603 174.700 -0.216 0.000 0.956 1102 T CA -0.129 61.863 62.100 -0.180 0.000 0.987 1102 T CB 0.749 69.463 68.868 -0.256 0.000 0.920 1102 T HN 0.467 nan 8.240 nan 0.000 0.470 1103 L N 2.813 123.894 121.223 -0.237 0.000 2.354 1103 L HA 0.260 4.574 4.340 -0.042 0.000 0.212 1103 L C 1.975 178.792 176.870 -0.088 0.000 1.091 1103 L CA 0.267 55.011 54.840 -0.160 0.000 0.828 1103 L CB -0.781 41.164 42.059 -0.191 0.000 0.973 1103 L HN 0.930 nan 8.230 nan 0.000 0.461 1104 G N 1.169 109.837 108.800 -0.220 0.000 2.594 1104 G HA2 -0.411 3.523 3.960 -0.042 0.000 0.297 1104 G HA3 -0.411 3.523 3.960 -0.042 0.000 0.297 1104 G C 0.157 175.070 174.900 0.021 0.000 1.273 1104 G CA 0.278 45.241 45.100 -0.227 0.000 0.974 1104 G HN 0.295 nan 8.290 nan 0.000 0.552 1105 K N 0.668 121.251 120.400 0.305 0.000 2.338 1105 K HA 0.468 4.762 4.320 -0.042 0.000 0.290 1105 K C -0.114 176.644 176.600 0.262 0.000 1.069 1105 K CA 0.498 56.905 56.287 0.200 0.000 0.941 1105 K CB 0.225 32.759 32.500 0.058 0.000 1.023 1105 K HN 0.510 nan 8.250 nan 0.000 0.477 1106 S N 4.515 120.365 115.700 0.250 0.000 2.451 1106 S HA 0.299 4.743 4.470 -0.042 0.000 0.301 1106 S C -0.951 173.841 174.600 0.321 0.000 1.116 1106 S CA -0.785 57.579 58.200 0.273 0.000 1.093 1106 S CB 0.312 63.625 63.200 0.190 0.000 1.017 1106 S HN 0.526 nan 8.310 nan 0.000 0.482 1107 F N 5.639 125.643 119.950 0.091 0.000 2.471 1107 F HA 0.402 4.904 4.527 -0.040 0.000 0.365 1107 F C -0.362 175.381 175.800 -0.095 0.000 1.095 1107 F CA -0.550 57.355 58.000 -0.157 0.000 1.174 1107 F CB 0.335 39.071 39.000 -0.439 0.000 1.105 1107 F HN 0.437 nan 8.300 nan 0.000 0.535 1108 L N 6.007 126.982 121.223 -0.414 0.000 2.315 1108 L HA 0.218 4.532 4.340 -0.042 0.000 0.283 1108 L C -0.513 176.216 176.870 -0.234 0.000 1.089 1108 L CA 0.130 54.794 54.840 -0.295 0.000 0.833 1108 L CB 0.706 42.618 42.059 -0.245 0.000 1.170 1108 L HN 0.621 nan 8.230 nan 0.000 0.442 1109 Q N 4.021 123.767 119.800 -0.090 0.000 2.348 1109 Q HA 0.401 4.716 4.340 -0.042 0.000 0.265 1109 Q C -1.339 174.688 176.000 0.044 0.000 0.998 1109 Q CA -0.144 55.738 55.803 0.131 0.000 0.831 1109 Q CB 0.712 29.587 28.738 0.228 0.000 1.251 1109 Q HN 0.406 nan 8.270 nan 0.000 0.456 1110 F N 2.015 122.005 119.950 0.066 0.000 2.412 1110 F HA 0.540 5.042 4.527 -0.042 0.000 0.348 1110 F C 0.911 176.787 175.800 0.127 0.000 1.102 1110 F CA 0.313 58.353 58.000 0.066 0.000 1.196 1110 F CB 1.397 40.419 39.000 0.037 0.000 1.144 1110 F HN 0.546 nan 8.300 nan 0.000 0.541 1116 A N 1.889 124.736 122.820 0.045 0.000 2.281 1116 A HA 0.530 4.825 4.320 -0.042 0.000 0.271 1116 A C -0.893 176.520 177.584 -0.286 0.000 1.196 1116 A CA 0.329 52.309 52.037 -0.096 0.000 0.807 1116 A CB 0.003 19.013 19.000 0.017 0.000 1.138 1116 A HN 0.909 nan 8.150 nan 0.000 0.506 1117 H N -0.985 117.956 119.070 -0.215 0.000 2.573 1117 H HA 0.474 5.009 4.556 -0.036 0.000 0.351 1117 H C 0.462 175.344 175.328 -0.744 0.000 1.163 1117 H CA 0.049 55.925 56.048 -0.286 0.000 1.205 1117 H CB 1.519 31.182 29.762 -0.166 0.000 1.605 1117 H HN 0.763 nan 8.280 nan 0.000 0.525 1118 S N 1.994 117.373 115.700 -0.535 0.000 2.608 1118 S HA 0.202 4.647 4.470 -0.042 0.000 0.261 1118 S C -2.393 172.016 174.600 -0.318 0.000 1.314 1118 S CA -1.341 56.497 58.200 -0.602 0.000 0.992 1118 S CB 0.246 63.397 63.200 -0.082 0.000 0.935 1118 S HN 0.390 nan 8.310 nan 0.000 0.564 1119 P HA 0.232 nan 4.420 nan 0.000 0.266 1119 P C -2.464 174.816 177.300 -0.033 0.000 1.195 1119 P CA -0.834 62.097 63.100 -0.282 0.000 0.768 1119 P CB -0.685 30.648 31.700 -0.613 0.000 0.838 1120 P HA -0.056 nan 4.420 nan 0.000 0.261 1120 P C 1.017 178.400 177.300 0.139 0.000 1.165 1120 P CA 1.847 64.959 63.100 0.021 0.000 0.759 1120 P CB -0.051 31.651 31.700 0.004 0.000 0.772 1121 G N 1.213 110.002 108.800 -0.019 0.000 2.159 1121 G HA2 -0.218 3.717 3.960 -0.042 0.000 0.256 1121 G HA3 -0.218 3.717 3.960 -0.042 0.000 0.256 1121 G C -0.053 174.587 174.900 -0.435 0.000 0.977 1121 G CA 0.003 44.998 45.100 -0.175 0.000 0.652 1121 G HN 0.678 nan 8.290 nan 0.000 0.531 1122 H N -2.430 116.506 119.070 -0.223 0.000 2.834 1122 H HA 0.737 5.267 4.556 -0.043 0.000 0.369 1122 H C 0.485 175.580 175.328 -0.388 0.000 1.174 1122 H CA -0.607 55.306 56.048 -0.226 0.000 1.165 1122 H CB 1.263 31.043 29.762 0.030 0.000 1.820 1122 H HN 0.244 nan 8.280 nan 0.000 0.558 1123 H N -1.068 118.101 119.070 0.164 0.000 2.986 1123 H HA 0.353 4.882 4.556 -0.044 0.000 0.267 1123 H C -0.146 175.276 175.328 0.156 0.000 1.072 1123 H CA 0.414 56.525 56.048 0.105 0.000 1.202 1123 H CB 0.851 30.620 29.762 0.011 0.000 1.535 1123 H HN 0.536 nan 8.280 nan 0.000 0.522 1124 S N -0.815 115.063 115.700 0.297 0.000 2.655 1124 S HA 0.547 4.991 4.470 -0.042 0.000 0.266 1124 S C -1.549 173.217 174.600 0.277 0.000 1.149 1124 S CA -0.944 57.424 58.200 0.280 0.000 0.818 1124 S CB 1.544 64.838 63.200 0.157 0.000 1.130 1124 S HN -0.096 nan 8.310 nan 0.000 0.476 1125 V N 1.123 121.165 119.914 0.214 0.000 2.656 1125 V HA 0.680 4.775 4.120 -0.042 0.000 0.307 1125 V C -0.541 175.521 176.094 -0.053 0.000 1.051 1125 V CA -0.427 61.934 62.300 0.101 0.000 0.893 1125 V CB 2.100 33.951 31.823 0.046 0.000 0.999 1125 V HN 1.032 nan 8.190 nan 0.000 0.426 1126 T N 3.155 117.639 114.554 -0.117 0.000 2.758 1126 T HA 0.467 4.791 4.350 -0.042 0.000 0.285 1126 T C 0.422 174.790 174.700 -0.555 0.000 0.981 1126 T CA -0.253 61.650 62.100 -0.329 0.000 0.965 1126 T CB 1.270 70.037 68.868 -0.168 0.000 0.927 1126 T HN 0.937 nan 8.240 nan 0.000 0.448 1127 G N 3.243 111.600 108.800 -0.739 0.000 2.448 1127 G HA2 0.326 4.261 3.960 -0.042 0.000 0.309 1127 G HA3 0.326 4.261 3.960 -0.042 0.000 0.309 1127 G C -0.027 174.693 174.900 -0.300 0.000 1.027 1127 G CA -0.598 44.144 45.100 -0.597 0.000 1.104 1127 G HN 0.566 nan 8.290 nan 0.000 0.428 1128 R N 3.588 123.923 120.500 -0.274 0.000 2.267 1128 R HA 0.203 4.517 4.340 -0.042 0.000 0.319 1128 R C -2.114 174.132 176.300 -0.090 0.000 1.067 1128 R CA -1.406 54.538 56.100 -0.261 0.000 0.936 1128 R CB 1.145 31.143 30.300 -0.503 0.000 1.006 1128 R HN 0.368 nan 8.270 nan 0.000 0.452 1129 P HA -0.058 nan 4.420 nan 0.000 0.262 1129 P C 0.007 177.334 177.300 0.045 0.000 1.199 1129 P CA 0.364 63.479 63.100 0.025 0.000 0.763 1129 P CB 1.042 32.753 31.700 0.019 0.000 0.790 1130 S N 1.698 117.450 115.700 0.087 0.000 2.666 1130 S HA 0.189 4.634 4.470 -0.042 0.000 0.239 1130 S C 0.816 175.470 174.600 0.089 0.000 1.031 1130 S CA -0.032 58.239 58.200 0.118 0.000 1.015 1130 S CB -0.084 63.227 63.200 0.185 0.000 0.981 1130 S HN 0.191 nan 8.310 nan 0.000 0.547 1131 V N 1.014 120.969 119.914 0.068 0.000 3.161 1131 V HA 0.346 4.440 4.120 -0.042 0.000 0.221 1131 V C 0.371 176.486 176.094 0.036 0.000 1.296 1131 V CA 0.128 62.459 62.300 0.051 0.000 1.306 1131 V CB -0.487 31.366 31.823 0.049 0.000 1.171 1131 V HN 0.467 nan 8.190 nan 0.000 0.513 1132 N N 2.104 120.824 118.700 0.032 0.000 2.406 1132 N HA 0.102 4.817 4.740 -0.042 0.000 0.269 1132 N C 1.192 176.711 175.510 0.014 0.000 1.210 1132 N CA 0.683 53.742 53.050 0.014 0.000 0.966 1132 N CB 1.110 39.600 38.487 0.004 0.000 1.293 1132 N HN 0.403 nan 8.380 nan 0.000 0.491 1133 G N 2.875 111.682 108.800 0.012 0.000 2.501 1133 G HA2 -0.165 3.770 3.960 -0.042 0.000 0.220 1133 G HA3 -0.165 3.770 3.960 -0.042 0.000 0.220 1133 G C 1.223 176.125 174.900 0.003 0.000 1.114 1133 G CA 0.511 45.618 45.100 0.012 0.000 0.757 1133 G HN 0.629 nan 8.290 nan 0.000 0.559 1134 L N 0.121 121.337 121.223 -0.012 0.000 2.585 1134 L HA 0.362 4.676 4.340 -0.042 0.000 0.226 1134 L C 1.605 178.461 176.870 -0.023 0.000 1.113 1134 L CA -0.319 54.508 54.840 -0.021 0.000 0.876 1134 L CB 0.036 42.070 42.059 -0.042 0.000 1.072 1134 L HN 0.175 nan 8.230 nan 0.000 0.468 1135 A N 1.072 123.882 122.820 -0.017 0.000 2.401 1135 A HA 0.485 4.780 4.320 -0.042 0.000 0.259 1135 A C 0.092 177.690 177.584 0.023 0.000 1.103 1135 A CA -0.303 51.730 52.037 -0.005 0.000 0.789 1135 A CB 0.262 19.268 19.000 0.010 0.000 1.035 1135 A HN 0.155 nan 8.150 nan 0.000 0.491 1136 L N 1.367 122.620 121.223 0.049 0.000 2.468 1136 L HA 0.502 4.817 4.340 -0.042 0.000 0.254 1136 L C 1.170 178.070 176.870 0.050 0.000 1.171 1136 L CA -0.613 54.269 54.840 0.069 0.000 0.809 1136 L CB 0.680 42.811 42.059 0.120 0.000 1.155 1136 L HN 0.827 nan 8.230 nan 0.000 0.473 1137 A N 1.031 123.855 122.820 0.007 0.000 2.466 1137 A HA 0.263 4.557 4.320 -0.042 0.000 0.238 1137 A C -0.184 177.306 177.584 -0.156 0.000 1.074 1137 A CA -0.007 51.932 52.037 -0.163 0.000 0.774 1137 A CB 0.091 18.885 19.000 -0.343 0.000 1.015 1137 A HN 0.776 nan 8.150 nan 0.000 0.498 1138 E N -0.858 119.164 120.200 -0.296 0.000 2.299 1138 E HA 0.629 4.953 4.350 -0.042 0.000 0.265 1138 E C -1.817 174.475 176.600 -0.513 0.000 0.911 1138 E CA -0.321 55.995 56.400 -0.141 0.000 0.789 1138 E CB 1.818 31.602 29.700 0.141 0.000 1.246 1138 E HN 0.610 nan 8.360 nan 0.000 0.427 1139 Y N -0.608 119.721 120.300 0.048 0.000 2.553 1139 Y HA 0.513 5.036 4.550 -0.044 0.000 0.347 1139 Y C -0.765 175.061 175.900 -0.124 0.000 1.019 1139 Y CA -1.018 57.045 58.100 -0.061 0.000 1.032 1139 Y CB 1.885 40.330 38.460 -0.024 0.000 1.284 1139 Y HN 0.177 nan 8.280 nan 0.000 0.466 1140 V N 4.236 124.083 119.914 -0.111 0.000 2.588 1140 V HA 0.582 4.677 4.120 -0.042 0.000 0.304 1140 V C -0.417 175.480 176.094 -0.329 0.000 1.042 1140 V CA -0.855 61.220 62.300 -0.376 0.000 0.877 1140 V CB 1.780 33.177 31.823 -0.709 0.000 0.996 1140 V HN 0.669 nan 8.190 nan 0.000 0.425 1141 I N 0.600 120.952 120.570 -0.364 0.000 2.693 1141 I HA 0.606 4.751 4.170 -0.042 0.000 0.303 1141 I C -0.645 175.172 176.117 -0.499 0.000 1.025 1141 I CA -0.701 60.434 61.300 -0.275 0.000 1.086 1141 I CB 2.252 40.193 38.000 -0.099 0.000 1.268 1141 I HN 0.526 nan 8.210 nan 0.000 0.440 1142 Y N 2.192 122.525 120.300 0.056 0.000 2.531 1142 Y HA 0.425 4.946 4.550 -0.047 0.000 0.249 1142 Y C 0.250 176.187 175.900 0.060 0.000 1.168 1142 Y CA -0.442 57.692 58.100 0.056 0.000 1.226 1142 Y CB 0.518 39.003 38.460 0.042 0.000 1.177 1142 Y HN 0.343 nan 8.280 nan 0.000 0.527 1143 R N -0.353 120.229 120.500 0.137 0.000 2.532 1143 R HA 0.323 4.637 4.340 -0.042 0.000 0.297 1143 R C 0.911 177.270 176.300 0.099 0.000 0.984 1143 R CA -0.218 55.954 56.100 0.119 0.000 0.884 1143 R CB 1.688 32.053 30.300 0.109 0.000 1.182 1143 R HN 0.316 nan 8.270 nan 0.000 0.442 1144 G N 1.927 110.810 108.800 0.137 0.000 2.462 1144 G HA2 -0.267 3.667 3.960 -0.042 0.000 0.220 1144 G HA3 -0.267 3.667 3.960 -0.042 0.000 0.220 1144 G C 0.727 175.748 174.900 0.201 0.000 1.121 1144 G CA 0.634 45.855 45.100 0.203 0.000 0.758 1144 G HN 0.547 nan 8.290 nan 0.000 0.559 1145 E N 0.142 120.432 120.200 0.151 0.000 2.409 1145 E HA -0.020 4.305 4.350 -0.042 0.000 0.198 1145 E C 2.119 178.797 176.600 0.130 0.000 1.024 1145 E CA 0.405 56.891 56.400 0.144 0.000 0.861 1145 E CB -0.008 29.741 29.700 0.081 0.000 0.788 1145 E HN 0.491 nan 8.360 nan 0.000 0.521 1146 Q N -0.195 119.653 119.800 0.080 0.000 2.322 1146 Q HA 0.288 4.603 4.340 -0.042 0.000 0.203 1146 Q C -0.474 175.593 176.000 0.112 0.000 0.923 1146 Q CA -0.114 55.707 55.803 0.031 0.000 0.949 1146 Q CB 0.675 29.383 28.738 -0.050 0.000 1.039 1146 Q HN 0.158 nan 8.270 nan 0.000 0.496 1147 A N 0.188 123.096 122.820 0.146 0.000 2.515 1147 A HA 0.568 4.863 4.320 -0.042 0.000 0.298 1147 A C -2.124 175.526 177.584 0.109 0.000 1.059 1147 A CA -0.517 51.477 52.037 -0.072 0.000 0.698 1147 A CB 1.061 19.754 19.000 -0.511 0.000 1.289 1147 A HN 0.235 nan 8.150 nan 0.000 0.404 1148 Y N 3.207 123.334 120.300 -0.289 0.000 2.361 1148 Y HA 0.602 5.126 4.550 -0.042 0.000 0.337 1148 Y C -2.520 173.363 175.900 -0.028 0.000 0.965 1148 Y CA -2.417 55.591 58.100 -0.153 0.000 1.091 1148 Y CB 2.718 40.940 38.460 -0.395 0.000 1.182 1148 Y HN 0.465 nan 8.280 nan 0.000 0.450 1149 P HA 0.094 nan 4.420 nan 0.000 0.268 1149 P C -0.168 176.865 177.300 -0.444 0.000 1.541 1149 P CA 0.323 63.221 63.100 -0.337 0.000 1.093 1149 P CB 0.986 32.460 31.700 -0.377 0.000 1.551 1150 E N 1.809 121.881 120.200 -0.214 0.000 2.076 1150 E HA -0.068 4.257 4.350 -0.042 0.000 0.190 1150 E C -0.069 176.184 176.600 -0.579 0.000 0.979 1150 E CA 1.364 57.581 56.400 -0.305 0.000 0.807 1150 E CB -0.015 29.456 29.700 -0.381 0.000 0.761 1150 E HN 0.537 nan 8.360 nan 0.000 0.454 1151 Y N -0.409 119.910 120.300 0.033 0.000 2.425 1151 Y HA 0.367 4.892 4.550 -0.042 0.000 0.344 1151 Y C -0.402 175.530 175.900 0.054 0.000 0.969 1151 Y CA -1.089 57.047 58.100 0.060 0.000 1.052 1151 Y CB 1.570 40.107 38.460 0.128 0.000 1.215 1151 Y HN -0.148 nan 8.280 nan 0.000 0.451 1152 L N 5.000 126.320 121.223 0.161 0.000 2.280 1152 L HA 0.624 4.938 4.340 -0.042 0.000 0.287 1152 L C -1.251 175.683 176.870 0.107 0.000 1.023 1152 L CA -0.407 54.495 54.840 0.104 0.000 0.819 1152 L CB 0.265 42.346 42.059 0.037 0.000 1.212 1152 L HN 0.545 nan 8.230 nan 0.000 0.420 1153 I N 4.617 125.247 120.570 0.100 0.000 2.362 1153 I HA 0.339 4.484 4.170 -0.042 0.000 0.289 1153 I C -0.146 176.038 176.117 0.111 0.000 0.994 1153 I CA -0.300 61.028 61.300 0.047 0.000 1.158 1153 I CB 1.661 39.634 38.000 -0.045 0.000 1.315 1153 I HN 0.541 nan 8.210 nan 0.000 0.451 1154 T N 6.319 120.918 114.554 0.075 0.000 2.795 1154 T HA 0.600 4.925 4.350 -0.042 0.000 0.282 1154 T C -0.831 173.894 174.700 0.042 0.000 0.980 1154 T CA -0.371 61.751 62.100 0.038 0.000 1.012 1154 T CB 0.708 69.570 68.868 -0.010 0.000 0.936 1154 T HN 0.533 nan 8.240 nan 0.000 0.457 1155 Y N 0.239 120.417 120.300 -0.203 0.000 2.689 1155 Y HA 0.682 5.206 4.550 -0.044 0.000 0.333 1155 Y C -1.294 174.507 175.900 -0.165 0.000 1.208 1155 Y CA -1.512 56.464 58.100 -0.206 0.000 1.055 1155 Y CB 1.235 39.525 38.460 -0.282 0.000 1.304 1155 Y HN 0.428 nan 8.280 nan 0.000 0.455 1156 Q N 2.397 122.181 119.800 -0.027 0.000 2.345 1156 Q HA 0.618 4.933 4.340 -0.042 0.000 0.268 1156 Q C -0.681 175.441 176.000 0.205 0.000 1.054 1156 Q CA -1.284 54.507 55.803 -0.020 0.000 0.835 1156 Q CB 3.203 31.965 28.738 0.041 0.000 1.339 1156 Q HN 0.735 nan 8.270 nan 0.000 0.447 1157 I N -1.625 119.005 120.570 0.100 0.000 2.638 1157 I HA 0.328 4.473 4.170 -0.042 0.000 0.286 1157 I C -0.470 175.786 176.117 0.231 0.000 1.088 1157 I CA -0.323 60.992 61.300 0.025 0.000 1.397 1157 I CB 0.510 38.275 38.000 -0.391 0.000 1.414 1157 I HN 0.424 nan 8.210 nan 0.000 0.566 1158 M N 5.326 125.048 119.600 0.204 0.000 2.238 1158 M HA 0.390 4.845 4.480 -0.042 0.000 0.350 1158 M C 0.067 176.406 176.300 0.065 0.000 1.138 1158 M CA -0.507 54.875 55.300 0.137 0.000 1.040 1158 M CB 1.535 34.178 32.600 0.071 0.000 1.639 1158 M HN 0.621 nan 8.290 nan 0.000 0.451 1159 R N 3.950 124.216 120.500 -0.389 0.000 2.421 1159 R HA 0.233 4.548 4.340 -0.042 0.000 0.305 1159 R C -2.369 173.799 176.300 -0.220 0.000 1.039 1159 R CA -1.177 54.525 56.100 -0.663 0.000 1.003 1159 R CB 0.141 29.807 30.300 -1.057 0.000 0.959 1159 R HN 0.316 nan 8.270 nan 0.000 0.427 1160 P HA -0.044 nan 4.420 nan 0.000 0.267 1160 P C -0.563 176.696 177.300 -0.068 0.000 1.200 1160 P CA 0.147 63.220 63.100 -0.045 0.000 0.772 1160 P CB 0.574 32.266 31.700 -0.012 0.000 0.855 1161 E N 0.000 120.170 120.200 -0.050 0.000 2.725 1161 E HA 0.000 4.325 4.350 -0.042 0.000 0.291 1161 E CA 0.000 56.372 56.400 -0.047 0.000 0.976 1161 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 1161 E HN 0.000 nan 8.360 nan 0.000 0.440