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 3mhj_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 AMXXAHSPPG 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 3.960 3.960 -0.000 0.000 0.244 952 G C 0.000 174.956 174.900 0.093 0.000 0.946 952 G CA 0.000 45.152 45.100 0.086 0.000 0.502 953 T N 2.445 117.073 114.554 0.124 0.000 2.817 953 T HA 0.604 4.954 4.350 -0.000 0.000 0.293 953 T C -0.285 174.452 174.700 0.062 0.000 0.964 953 T CA 0.087 62.226 62.100 0.065 0.000 1.085 953 T CB 1.676 70.523 68.868 -0.035 0.000 0.921 953 T HN -0.013 nan 8.240 nan 0.000 0.502 954 I N 3.753 124.339 120.570 0.027 0.000 2.441 954 I HA 0.420 4.590 4.170 -0.000 0.000 0.295 954 I C -0.212 175.904 176.117 -0.002 0.000 0.994 954 I CA -1.281 60.033 61.300 0.023 0.000 1.144 954 I CB 1.555 39.566 38.000 0.020 0.000 1.314 954 I HN 0.504 nan 8.210 nan 0.000 0.445 955 L N 6.091 127.318 121.223 0.008 0.000 2.287 955 L HA 0.506 4.846 4.340 -0.000 0.000 0.287 955 L C -0.534 176.349 176.870 0.023 0.000 1.022 955 L CA -0.570 54.273 54.840 0.005 0.000 0.814 955 L CB 1.526 43.592 42.059 0.010 0.000 1.217 955 L HN 0.270 nan 8.230 nan 0.000 0.420 956 I N 2.278 122.862 120.570 0.024 0.000 2.330 956 I HA 0.208 4.378 4.170 -0.000 0.000 0.289 956 I C -0.137 176.020 176.117 0.067 0.000 1.001 956 I CA -0.548 60.775 61.300 0.038 0.000 1.193 956 I CB 1.242 39.257 38.000 0.025 0.000 1.345 956 I HN 0.502 nan 8.210 nan 0.000 0.461 957 D N 6.286 126.729 120.400 0.073 0.000 2.458 957 D HA 0.185 4.825 4.640 -0.000 0.000 0.243 957 D C 0.083 176.456 176.300 0.122 0.000 1.146 957 D CA 0.381 54.443 54.000 0.102 0.000 0.877 957 D CB 0.764 41.612 40.800 0.081 0.000 1.176 957 D HN 0.299 nan 8.370 nan 0.000 0.461 958 L N 1.694 123.034 121.223 0.195 0.000 2.334 958 L HA 0.236 4.576 4.340 -0.000 0.000 0.277 958 L C 0.794 177.771 176.870 0.179 0.000 1.075 958 L CA -0.652 54.326 54.840 0.229 0.000 0.804 958 L CB 1.449 43.721 42.059 0.356 0.000 1.174 958 L HN 0.309 nan 8.230 nan 0.000 0.438 959 S N 2.991 118.721 115.700 0.051 0.000 2.549 959 S HA 0.209 4.679 4.470 -0.000 0.000 0.279 959 S C -1.589 172.774 174.600 -0.395 0.000 1.321 959 S CA -1.159 56.971 58.200 -0.117 0.000 1.054 959 S CB 1.007 64.162 63.200 -0.076 0.000 0.899 959 S HN 0.379 nan 8.310 nan 0.000 0.497 960 P HA -0.027 nan 4.420 nan 0.000 0.225 960 P C 0.306 177.327 177.300 -0.464 0.000 1.148 960 P CA 0.852 63.229 63.100 -1.205 0.000 0.779 960 P CB 0.055 31.241 31.700 -0.857 0.000 0.780 961 D N -1.290 118.960 120.400 -0.250 0.000 2.355 961 D HA -0.043 4.597 4.640 -0.000 0.000 0.218 961 D C 0.504 176.779 176.300 -0.042 0.000 1.004 961 D CA 0.757 54.692 54.000 -0.110 0.000 0.880 961 D CB -0.308 40.445 40.800 -0.079 0.000 0.911 961 D HN 0.201 nan 8.370 nan 0.000 0.528 962 D N 0.900 121.288 120.400 -0.021 0.000 2.308 962 D HA 0.047 4.686 4.640 -0.000 0.000 0.251 962 D C 1.062 177.418 176.300 0.094 0.000 1.127 962 D CA -0.229 53.799 54.000 0.047 0.000 0.876 962 D CB 1.270 42.116 40.800 0.077 0.000 1.176 962 D HN -0.214 nan 8.370 nan 0.000 0.446 963 K N 2.241 122.686 120.400 0.075 0.000 2.152 963 K HA -0.195 4.125 4.320 -0.000 0.000 0.206 963 K C 1.586 178.244 176.600 0.097 0.000 1.048 963 K CA 1.075 57.409 56.287 0.078 0.000 0.933 963 K CB 0.173 32.707 32.500 0.057 0.000 0.721 963 K HN 0.557 nan 8.250 nan 0.000 0.447 964 E N 0.244 120.511 120.200 0.111 0.000 2.051 964 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 964 E C 1.805 178.456 176.600 0.086 0.000 0.991 964 E CA 1.161 57.626 56.400 0.108 0.000 0.799 964 E CB -0.143 29.650 29.700 0.154 0.000 0.748 964 E HN 0.276 nan 8.360 nan 0.000 0.449 965 F N 1.492 121.437 119.950 -0.007 0.000 2.091 965 F HA -0.288 4.241 4.527 0.003 0.000 0.299 965 F C 2.355 178.124 175.800 -0.053 0.000 1.103 965 F CA 1.981 59.962 58.000 -0.032 0.000 1.228 965 F CB -0.047 38.951 39.000 -0.002 0.000 0.984 965 F HN 0.060 nan 8.300 nan 0.000 0.477 966 Q N -0.713 119.280 119.800 0.320 0.000 2.124 966 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 966 Q C 2.464 178.489 176.000 0.042 0.000 0.977 966 Q CA 1.743 57.668 55.803 0.204 0.000 0.850 966 Q CB -0.402 28.427 28.738 0.153 0.000 0.901 966 Q HN 0.426 nan 8.270 nan 0.000 0.429 967 S N -0.305 115.400 115.700 0.009 0.000 2.368 967 S HA -0.112 4.357 4.470 -0.000 0.000 0.224 967 S C 1.963 176.489 174.600 -0.123 0.000 1.029 967 S CA 0.982 59.165 58.200 -0.028 0.000 0.988 967 S CB -0.093 63.106 63.200 -0.001 0.000 0.838 967 S HN 0.207 nan 8.310 nan 0.000 0.462 968 V N 1.727 121.494 119.914 -0.244 0.000 2.358 968 V HA -0.119 4.001 4.120 -0.000 0.000 0.246 968 V C 2.517 178.381 176.094 -0.382 0.000 1.047 968 V CA 2.202 64.244 62.300 -0.429 0.000 1.035 968 V CB -0.820 30.622 31.823 -0.636 0.000 0.658 968 V HN 0.633 nan 8.190 nan 0.000 0.452 969 E N 0.430 120.422 120.200 -0.347 0.000 2.058 969 E HA -0.321 4.029 4.350 -0.000 0.000 0.194 969 E C 2.144 178.674 176.600 -0.117 0.000 0.997 969 E CA 1.838 58.090 56.400 -0.247 0.000 0.801 969 E CB -0.155 29.452 29.700 -0.155 0.000 0.746 969 E HN 0.581 nan 8.360 nan 0.000 0.450 970 E N 0.651 120.808 120.200 -0.072 0.000 2.110 970 E HA -0.226 4.123 4.350 -0.000 0.000 0.193 970 E C 1.821 178.406 176.600 -0.024 0.000 0.988 970 E CA 1.595 57.981 56.400 -0.023 0.000 0.804 970 E CB -0.166 29.534 29.700 0.001 0.000 0.745 970 E HN 0.291 nan 8.360 nan 0.000 0.458 971 E N -0.513 119.645 120.200 -0.070 0.000 2.072 971 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 971 E C 1.940 178.573 176.600 0.055 0.000 0.985 971 E CA 1.369 57.756 56.400 -0.023 0.000 0.801 971 E CB -0.284 29.310 29.700 -0.178 0.000 0.750 971 E HN 0.329 nan 8.360 nan 0.000 0.452 972 M N 0.031 119.598 119.600 -0.055 0.000 2.067 972 M HA -0.186 4.293 4.480 -0.000 0.000 0.260 972 M C 1.928 178.246 176.300 0.029 0.000 1.069 972 M CA 1.650 56.842 55.300 -0.181 0.000 1.117 972 M CB -0.073 32.322 32.600 -0.342 0.000 1.334 972 M HN 0.030 nan 8.290 nan 0.000 0.407 973 Q N -0.507 119.332 119.800 0.066 0.000 2.079 973 Q HA -0.097 4.242 4.340 -0.000 0.000 0.200 973 Q C 2.235 178.261 176.000 0.042 0.000 0.974 973 Q CA 1.951 57.809 55.803 0.092 0.000 0.840 973 Q CB -0.812 27.963 28.738 0.061 0.000 0.898 973 Q HN 0.763 nan 8.270 nan 0.000 0.430 974 S N 0.135 115.859 115.700 0.039 0.000 2.522 974 S HA -0.047 4.423 4.470 -0.000 0.000 0.227 974 S C 1.685 176.315 174.600 0.050 0.000 0.986 974 S CA 1.144 59.366 58.200 0.037 0.000 0.929 974 S CB -0.298 62.927 63.200 0.042 0.000 0.769 974 S HN 0.415 nan 8.310 nan 0.000 0.529 975 T N -0.698 113.896 114.554 0.066 0.000 3.134 975 T HA 0.410 4.760 4.350 -0.000 0.000 0.260 975 T C 0.191 174.929 174.700 0.062 0.000 1.027 975 T CA -0.436 61.715 62.100 0.085 0.000 0.913 975 T CB -0.242 68.725 68.868 0.164 0.000 1.046 975 T HN 0.109 nan 8.240 nan 0.000 0.553 976 V N 3.632 123.568 119.914 0.037 0.000 2.585 976 V HA 0.358 4.478 4.120 -0.000 0.000 0.296 976 V C 0.676 176.739 176.094 -0.052 0.000 1.035 976 V CA -0.332 61.969 62.300 0.001 0.000 1.084 976 V CB -0.203 31.555 31.823 -0.109 0.000 0.953 976 V HN 0.719 nan 8.190 nan 0.000 0.483 977 R N 3.318 123.771 120.500 -0.078 0.000 2.905 977 R HA 0.667 5.007 4.340 -0.000 0.000 0.260 977 R C -0.763 175.386 176.300 -0.251 0.000 1.086 977 R CA -1.043 54.956 56.100 -0.169 0.000 0.978 977 R CB 1.707 31.892 30.300 -0.193 0.000 1.215 977 R HN 0.544 nan 8.270 nan 0.000 0.480 978 E N 1.117 121.170 120.200 -0.245 0.000 2.366 978 E HA 0.142 4.492 4.350 -0.000 0.000 0.266 978 E C -0.556 175.832 176.600 -0.353 0.000 1.051 978 E CA -0.231 56.042 56.400 -0.211 0.000 0.884 978 E CB 0.676 30.295 29.700 -0.135 0.000 1.006 978 E HN 0.359 nan 8.360 nan 0.000 0.417 979 H N 1.345 120.373 119.070 -0.071 0.000 2.621 979 H HA 0.255 4.811 4.556 -0.001 0.000 0.360 979 H C 0.644 175.965 175.328 -0.012 0.000 1.163 979 H CA -0.603 55.430 56.048 -0.025 0.000 1.194 979 H CB 1.536 31.290 29.762 -0.013 0.000 1.649 979 H HN 0.406 nan 8.280 nan 0.000 0.532 980 R N 0.541 121.095 120.500 0.090 0.000 2.276 980 R HA -0.076 4.263 4.340 -0.000 0.000 0.203 980 R C 0.480 176.809 176.300 0.049 0.000 1.017 980 R CA 0.866 56.993 56.100 0.046 0.000 1.010 980 R CB 0.092 30.413 30.300 0.036 0.000 0.900 980 R HN 0.583 nan 8.270 nan 0.000 0.469 981 D N -0.427 120.020 120.400 0.078 0.000 2.349 981 D HA -0.003 4.636 4.640 -0.000 0.000 0.224 981 D C 1.122 177.470 176.300 0.079 0.000 1.029 981 D CA 0.681 54.719 54.000 0.063 0.000 0.879 981 D CB -0.061 40.784 40.800 0.075 0.000 0.906 981 D HN 0.185 nan 8.370 nan 0.000 0.528 982 G N -0.345 108.496 108.800 0.068 0.000 2.166 982 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.260 982 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.260 982 G C 1.142 176.082 174.900 0.067 0.000 0.986 982 G CA 0.532 45.664 45.100 0.055 0.000 0.683 982 G HN 1.446 nan 8.290 nan 0.000 0.527 983 G N -1.936 106.915 108.800 0.084 0.000 2.179 983 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.220 983 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.220 983 G C 0.649 175.594 174.900 0.075 0.000 0.990 983 G CA 1.382 46.527 45.100 0.075 0.000 0.646 983 G HN 1.521 nan 8.290 nan 0.000 0.517 984 H N 0.690 119.761 119.070 0.002 0.000 2.289 984 H HA 0.092 4.648 4.556 -0.000 0.000 0.296 984 H C 2.742 178.051 175.328 -0.032 0.000 1.091 984 H CA 3.504 59.544 56.048 -0.014 0.000 1.274 984 H CB -0.060 29.690 29.762 -0.019 0.000 1.364 984 H HN 0.636 nan 8.280 nan 0.000 0.490 985 A N -0.915 121.926 122.820 0.035 0.000 1.874 985 A HA 0.108 4.428 4.320 -0.000 0.000 0.214 985 A C 2.496 180.030 177.584 -0.083 0.000 1.189 985 A CA 1.187 53.185 52.037 -0.064 0.000 0.615 985 A CB -0.796 18.133 19.000 -0.118 0.000 0.830 985 A HN 0.571 nan 8.150 nan 0.000 0.443 986 G N -1.948 106.827 108.800 -0.042 0.000 2.921 986 G HA2 0.471 4.431 3.960 -0.000 0.000 0.213 986 G HA3 0.471 4.431 3.960 -0.000 0.000 0.213 986 G C 0.786 175.774 174.900 0.147 0.000 1.143 986 G CA 0.638 45.761 45.100 0.037 0.000 0.764 986 G HN 1.685 nan 8.290 nan 0.000 0.542 987 G N -0.410 108.461 108.800 0.117 0.000 2.612 987 G HA2 -0.103 3.856 3.960 -0.000 0.000 0.686 987 G HA3 -0.103 3.856 3.960 -0.000 0.000 0.686 987 G C -0.639 174.438 174.900 0.294 0.000 1.274 987 G CA -0.669 44.520 45.100 0.149 0.000 0.849 987 G HN 0.464 nan 8.290 nan 0.000 0.595 988 I N 1.446 122.175 120.570 0.266 0.000 2.304 988 I HA 0.666 4.836 4.170 -0.000 0.000 0.291 988 I C 0.359 176.734 176.117 0.431 0.000 1.018 988 I CA -0.314 61.130 61.300 0.240 0.000 1.260 988 I CB 0.294 38.407 38.000 0.188 0.000 1.390 988 I HN 0.673 nan 8.210 nan 0.000 0.475 989 F N 4.202 124.208 119.950 0.093 0.000 2.744 989 F HA 0.475 5.002 4.527 -0.000 0.000 0.311 989 F C -0.479 175.295 175.800 -0.043 0.000 1.144 989 F CA -0.990 57.039 58.000 0.048 0.000 0.938 989 F CB 0.899 39.934 39.000 0.058 0.000 1.292 989 F HN 0.148 nan 8.300 nan 0.000 0.444 990 N N 0.447 119.119 118.700 -0.047 0.000 2.210 990 N HA 0.151 4.891 4.740 -0.000 0.000 0.203 990 N C -0.563 174.894 175.510 -0.088 0.000 1.175 990 N CA 0.036 53.000 53.050 -0.142 0.000 0.894 990 N CB 0.800 39.236 38.487 -0.086 0.000 1.041 990 N HN 0.794 nan 8.380 nan 0.000 0.506 991 R N -0.989 119.513 120.500 0.003 0.000 2.733 991 R HA 0.393 4.733 4.340 -0.000 0.000 0.272 991 R C -1.664 174.526 176.300 -0.183 0.000 1.029 991 R CA -0.680 55.340 56.100 -0.133 0.000 0.888 991 R CB 0.711 30.990 30.300 -0.036 0.000 1.251 991 R HN -0.238 nan 8.270 nan 0.000 0.464 992 Y N -0.288 120.061 120.300 0.081 0.000 2.528 992 Y HA 0.382 4.932 4.550 -0.001 0.000 0.335 992 Y C -0.022 175.907 175.900 0.048 0.000 1.093 992 Y CA -1.154 56.967 58.100 0.034 0.000 1.134 992 Y CB 1.468 39.886 38.460 -0.070 0.000 1.253 992 Y HN 0.624 nan 8.280 nan 0.000 0.478 993 N N 2.035 120.885 118.700 0.250 0.000 2.500 993 N HA 0.232 4.972 4.740 -0.000 0.000 0.236 993 N C -1.402 174.201 175.510 0.155 0.000 1.022 993 N CA -0.219 52.927 53.050 0.160 0.000 0.935 993 N CB 0.162 38.716 38.487 0.112 0.000 1.147 993 N HN 0.449 nan 8.380 nan 0.000 0.512 994 I N 4.905 125.554 120.570 0.132 0.000 2.396 994 I HA 0.046 4.216 4.170 -0.000 0.000 0.289 994 I C 1.295 177.481 176.117 0.115 0.000 1.056 994 I CA 0.037 61.391 61.300 0.091 0.000 1.365 994 I CB 0.817 38.829 38.000 0.020 0.000 1.407 994 I HN 0.600 nan 8.210 nan 0.000 0.509 995 L N 5.196 126.452 121.223 0.055 0.000 2.357 995 L HA 0.202 4.542 4.340 -0.000 0.000 0.211 995 L C 0.845 177.770 176.870 0.093 0.000 1.075 995 L CA 0.522 55.372 54.840 0.017 0.000 0.830 995 L CB 0.127 42.088 42.059 -0.164 0.000 0.996 995 L HN 0.556 nan 8.230 nan 0.000 0.467 996 K N 0.417 120.880 120.400 0.106 0.000 2.572 996 K HA 0.481 4.800 4.320 -0.000 0.000 0.263 996 K C -1.836 174.821 176.600 0.094 0.000 0.932 996 K CA -0.463 55.918 56.287 0.156 0.000 0.838 996 K CB 2.246 34.799 32.500 0.089 0.000 1.366 996 K HN -0.118 nan 8.250 nan 0.000 0.425 997 I N 3.694 124.350 120.570 0.143 0.000 2.439 997 I HA 0.257 4.427 4.170 -0.000 0.000 0.285 997 I C -0.863 175.346 176.117 0.154 0.000 1.021 997 I CA -0.677 60.637 61.300 0.024 0.000 1.091 997 I CB 2.120 39.949 38.000 -0.285 0.000 1.242 997 I HN 0.488 nan 8.210 nan 0.000 0.439 998 Q N 5.432 125.320 119.800 0.146 0.000 2.316 998 Q HA 0.428 4.768 4.340 -0.000 0.000 0.264 998 Q C -0.831 175.255 176.000 0.142 0.000 0.987 998 Q CA -1.077 54.806 55.803 0.134 0.000 0.852 998 Q CB 2.675 31.461 28.738 0.081 0.000 1.287 998 Q HN 0.305 nan 8.270 nan 0.000 0.448 999 K N 1.776 122.237 120.400 0.102 0.000 2.322 999 K HA 0.222 4.541 4.320 -0.000 0.000 0.283 999 K C -0.768 175.796 176.600 -0.061 0.000 1.042 999 K CA -0.171 56.099 56.287 -0.028 0.000 0.958 999 K CB 1.027 33.499 32.500 -0.048 0.000 0.984 999 K HN 0.382 nan 8.250 nan 0.000 0.473 1000 V N 4.088 123.931 119.914 -0.119 0.000 2.364 1000 V HA 0.154 4.273 4.120 -0.000 0.000 0.272 1000 V C -0.065 176.007 176.094 -0.037 0.000 1.036 1000 V CA -0.724 61.510 62.300 -0.110 0.000 0.880 1000 V CB 0.967 32.669 31.823 -0.202 0.000 0.991 1000 V HN 0.753 nan 8.190 nan 0.000 0.460 1001 C N 5.387 124.681 119.300 -0.010 0.000 2.316 1001 C HA 0.563 5.023 4.460 -0.000 0.000 0.324 1001 C C 0.118 175.157 174.990 0.081 0.000 1.226 1001 C CA -0.783 58.257 59.018 0.037 0.000 1.450 1001 C CB 0.021 27.750 27.740 -0.018 0.000 2.123 1001 C HN 0.889 nan 8.230 nan 0.000 0.454 1002 N N 2.535 121.351 118.700 0.195 0.000 2.533 1002 N HA 0.157 4.897 4.740 -0.000 0.000 0.289 1002 N C 0.407 176.065 175.510 0.246 0.000 1.103 1002 N CA -0.302 52.859 53.050 0.186 0.000 0.877 1002 N CB 1.190 39.776 38.487 0.164 0.000 1.419 1002 N HN 0.705 nan 8.380 nan 0.000 0.517 1003 K N 2.930 123.428 120.400 0.163 0.000 2.026 1003 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 1003 K C 1.559 178.280 176.600 0.201 0.000 1.048 1003 K CA 1.224 57.616 56.287 0.175 0.000 0.929 1003 K CB 0.185 32.750 32.500 0.108 0.000 0.713 1003 K HN 0.492 nan 8.250 nan 0.000 0.439 1004 K N 0.763 121.256 120.400 0.155 0.000 2.026 1004 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 1004 K C 2.152 178.853 176.600 0.168 0.000 1.048 1004 K CA 1.272 57.635 56.287 0.127 0.000 0.929 1004 K CB -0.074 32.482 32.500 0.092 0.000 0.713 1004 K HN 0.157 nan 8.250 nan 0.000 0.439 1005 L N -0.055 121.313 121.223 0.242 0.000 2.141 1005 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 1005 L C 2.469 179.598 176.870 0.431 0.000 1.094 1005 L CA 0.925 55.953 54.840 0.314 0.000 0.763 1005 L CB -0.513 41.733 42.059 0.312 0.000 0.908 1005 L HN 0.517 nan 8.230 nan 0.000 0.437 1006 W N 1.654 123.072 121.300 0.198 0.000 2.381 1006 W HA -0.186 4.474 4.660 0.001 0.000 0.301 1006 W C 2.041 178.573 176.519 0.022 0.000 1.205 1006 W CA 1.463 58.754 57.345 -0.090 0.000 1.285 1006 W CB 0.068 29.368 29.460 -0.267 0.000 1.133 1006 W HN 0.212 nan 8.180 nan 0.000 0.521 1007 E N 0.091 120.299 120.200 0.013 0.000 2.077 1007 E HA -0.274 4.076 4.350 -0.000 0.000 0.193 1007 E C 2.220 178.763 176.600 -0.096 0.000 0.989 1007 E CA 1.312 57.658 56.400 -0.090 0.000 0.800 1007 E CB -0.362 29.345 29.700 0.012 0.000 0.746 1007 E HN 0.200 nan 8.360 nan 0.000 0.452 1008 R N -0.045 120.449 120.500 -0.010 0.000 2.083 1008 R HA -0.225 4.115 4.340 -0.000 0.000 0.237 1008 R C 2.324 178.620 176.300 -0.006 0.000 1.137 1008 R CA 1.621 57.727 56.100 0.011 0.000 0.951 1008 R CB -0.341 30.005 30.300 0.077 0.000 0.851 1008 R HN 0.225 nan 8.270 nan 0.000 0.434 1009 Y N 1.148 121.363 120.300 -0.142 0.000 2.114 1009 Y HA -0.224 4.326 4.550 0.000 0.000 0.284 1009 Y C 2.481 178.147 175.900 -0.391 0.000 1.143 1009 Y CA 2.310 60.270 58.100 -0.233 0.000 1.135 1009 Y CB -0.662 37.656 38.460 -0.237 0.000 0.980 1009 Y HN 0.260 nan 8.280 nan 0.000 0.499 1010 T N -2.307 111.846 114.554 -0.668 0.000 2.915 1010 T HA -0.240 4.109 4.350 -0.000 0.000 0.269 1010 T C 1.994 176.450 174.700 -0.407 0.000 1.071 1010 T CA 1.682 63.382 62.100 -0.667 0.000 1.132 1010 T CB -0.867 67.610 68.868 -0.653 0.000 0.878 1010 T HN 0.644 nan 8.240 nan 0.000 0.479 1011 H N 1.260 120.118 119.070 -0.354 0.000 2.326 1011 H HA 0.053 4.609 4.556 -0.000 0.000 0.301 1011 H C 2.605 177.776 175.328 -0.261 0.000 1.081 1011 H CA 1.682 57.582 56.048 -0.245 0.000 1.334 1011 H CB -0.040 29.622 29.762 -0.166 0.000 1.385 1011 H HN 0.266 nan 8.280 nan 0.000 0.504 1012 R N 1.367 121.735 120.500 -0.219 0.000 2.075 1012 R HA -0.070 4.269 4.340 -0.000 0.000 0.232 1012 R C 2.678 178.728 176.300 -0.416 0.000 1.126 1012 R CA 1.556 57.493 56.100 -0.272 0.000 0.963 1012 R CB -0.645 29.546 30.300 -0.182 0.000 0.858 1012 R HN 0.293 nan 8.270 nan 0.000 0.435 1013 R N 0.381 120.533 120.500 -0.580 0.000 2.091 1013 R HA -0.172 4.167 4.340 -0.000 0.000 0.238 1013 R C 2.095 178.140 176.300 -0.425 0.000 1.136 1013 R CA 2.144 57.892 56.100 -0.586 0.000 0.959 1013 R CB -0.251 29.589 30.300 -0.768 0.000 0.856 1013 R HN 0.207 nan 8.270 nan 0.000 0.437 1014 K N 0.437 120.600 120.400 -0.396 0.000 2.057 1014 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 1014 K C 1.806 178.217 176.600 -0.315 0.000 1.049 1014 K CA 1.974 58.068 56.287 -0.320 0.000 0.931 1014 K CB 0.018 32.337 32.500 -0.303 0.000 0.714 1014 K HN 0.319 nan 8.250 nan 0.000 0.440 1015 E N -0.047 119.933 120.200 -0.367 0.000 2.058 1015 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 1015 E C 2.027 178.457 176.600 -0.284 0.000 0.997 1015 E CA 1.604 57.822 56.400 -0.303 0.000 0.801 1015 E CB -0.038 29.492 29.700 -0.283 0.000 0.746 1015 E HN 0.113 nan 8.360 nan 0.000 0.450 1016 V N 0.936 120.632 119.914 -0.363 0.000 2.358 1016 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 1016 V C 2.474 178.294 176.094 -0.457 0.000 1.047 1016 V CA 1.849 63.824 62.300 -0.543 0.000 1.035 1016 V CB -0.412 31.027 31.823 -0.640 0.000 0.658 1016 V HN 0.264 nan 8.190 nan 0.000 0.452 1017 S N -0.469 115.023 115.700 -0.345 0.000 2.370 1017 S HA -0.257 4.213 4.470 -0.000 0.000 0.226 1017 S C 1.967 176.450 174.600 -0.196 0.000 1.033 1017 S CA 2.065 60.116 58.200 -0.248 0.000 1.011 1017 S CB -0.237 62.840 63.200 -0.205 0.000 0.852 1017 S HN 0.720 nan 8.310 nan 0.000 0.457 1018 E N 0.307 120.388 120.200 -0.198 0.000 2.106 1018 E HA -0.117 4.232 4.350 -0.000 0.000 0.192 1018 E C 2.171 178.650 176.600 -0.201 0.000 0.984 1018 E CA 1.233 57.535 56.400 -0.162 0.000 0.806 1018 E CB -0.125 29.489 29.700 -0.144 0.000 0.750 1018 E HN 0.660 nan 8.360 nan 0.000 0.458 1019 E N 0.572 120.649 120.200 -0.205 0.000 2.204 1019 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 1019 E C 1.139 177.533 176.600 -0.344 0.000 0.990 1019 E CA 0.616 56.900 56.400 -0.193 0.000 0.821 1019 E CB 0.005 29.701 29.700 -0.007 0.000 0.750 1019 E HN 0.013 nan 8.360 nan 0.000 0.477 1020 N N -0.314 118.215 118.700 -0.285 0.000 2.376 1020 N HA 0.009 4.749 4.740 -0.000 0.000 0.249 1020 N C -1.204 174.210 175.510 -0.160 0.000 1.140 1020 N CA 0.007 52.927 53.050 -0.216 0.000 0.870 1020 N CB -0.368 38.085 38.487 -0.056 0.000 1.124 1020 N HN 0.118 nan 8.380 nan 0.000 0.505 1021 H N -0.390 118.687 119.070 0.013 0.000 2.826 1021 H HA -0.177 4.379 4.556 -0.000 0.000 0.306 1021 H C -0.414 174.922 175.328 0.014 0.000 1.235 1021 H CA 0.505 56.558 56.048 0.008 0.000 1.150 1021 H CB -1.991 27.777 29.762 0.010 0.000 1.409 1021 H HN 0.267 nan 8.280 nan 0.000 0.420 1022 N N -0.455 118.260 118.700 0.025 0.000 2.780 1022 N HA -0.204 4.535 4.740 -0.000 0.000 0.247 1022 N C -0.893 174.665 175.510 0.080 0.000 1.076 1022 N CA 1.443 54.502 53.050 0.016 0.000 0.688 1022 N CB -1.237 37.259 38.487 0.016 0.000 0.957 1022 N HN 0.791 nan 8.380 nan 0.000 0.551 1023 H N -0.950 118.079 119.070 -0.069 0.000 3.108 1023 H HA 0.642 5.198 4.556 -0.000 0.000 0.301 1023 H C 0.665 175.927 175.328 -0.109 0.000 1.139 1023 H CA 0.132 56.141 56.048 -0.065 0.000 1.552 1023 H CB 0.500 30.248 29.762 -0.024 0.000 1.663 1023 H HN 0.123 nan 8.280 nan 0.000 0.517 1024 A N 3.659 126.322 122.820 -0.262 0.000 2.015 1024 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 1024 A C 1.159 178.441 177.584 -0.503 0.000 1.163 1024 A CA 1.012 52.834 52.037 -0.358 0.000 0.646 1024 A CB -0.395 18.453 19.000 -0.254 0.000 0.806 1024 A HN 0.859 nan 8.150 nan 0.000 0.448 1025 N N -0.359 117.878 118.700 -0.771 0.000 2.708 1025 N HA -0.174 4.566 4.740 -0.000 0.000 0.255 1025 N C -0.315 175.007 175.510 -0.313 0.000 1.046 1025 N CA 1.099 53.766 53.050 -0.638 0.000 0.715 1025 N CB -1.550 36.553 38.487 -0.639 0.000 0.895 1025 N HN 0.785 nan 8.380 nan 0.000 0.545 1026 E N 0.819 120.889 120.200 -0.216 0.000 2.259 1026 E HA 0.296 4.646 4.350 -0.000 0.000 0.281 1026 E C -0.180 176.320 176.600 -0.167 0.000 1.027 1026 E CA -0.508 55.793 56.400 -0.165 0.000 0.838 1026 E CB 0.514 30.163 29.700 -0.085 0.000 1.066 1026 E HN 0.173 nan 8.360 nan 0.000 0.401 1027 R N 3.253 123.612 120.500 -0.235 0.000 2.892 1027 R HA 0.483 4.823 4.340 -0.000 0.000 0.265 1027 R C -0.492 175.622 176.300 -0.309 0.000 1.025 1027 R CA -1.010 54.933 56.100 -0.262 0.000 0.982 1027 R CB 1.212 31.287 30.300 -0.376 0.000 1.185 1027 R HN 0.618 nan 8.270 nan 0.000 0.484 1028 M N 2.632 122.036 119.600 -0.327 0.000 2.149 1028 M HA 0.490 4.970 4.480 -0.000 0.000 0.342 1028 M C -0.691 175.313 176.300 -0.494 0.000 1.068 1028 M CA -0.322 54.624 55.300 -0.589 0.000 0.991 1028 M CB 0.725 32.850 32.600 -0.791 0.000 1.596 1028 M HN 0.365 nan 8.290 nan 0.000 0.439 1029 L N 2.439 123.376 121.223 -0.476 0.000 2.393 1029 L HA 0.632 4.972 4.340 -0.000 0.000 0.260 1029 L C -0.832 176.089 176.870 0.084 0.000 1.002 1029 L CA -0.745 54.037 54.840 -0.096 0.000 0.818 1029 L CB 2.301 44.361 42.059 0.001 0.000 1.369 1029 L HN 0.390 nan 8.230 nan 0.000 0.412 1030 F N -0.009 120.244 119.950 0.505 0.000 2.389 1030 F HA 0.397 4.923 4.527 -0.001 0.000 0.337 1030 F C 0.212 176.286 175.800 0.458 0.000 1.112 1030 F CA -0.040 58.236 58.000 0.461 0.000 1.192 1030 F CB 0.588 39.759 39.000 0.284 0.000 1.185 1030 F HN 0.398 nan 8.300 nan 0.000 0.552 1031 H N 0.050 119.405 119.070 0.475 0.000 2.856 1031 H HA 0.629 5.185 4.556 -0.000 0.000 0.355 1031 H C -0.766 174.688 175.328 0.210 0.000 1.079 1031 H CA -0.726 55.453 56.048 0.219 0.000 1.240 1031 H CB 1.561 31.383 29.762 0.100 0.000 1.701 1031 H HN 0.757 nan 8.280 nan 0.000 0.527 1032 G N 2.385 110.891 108.800 -0.490 0.000 2.566 1032 G HA2 0.560 4.520 3.960 -0.000 0.000 0.311 1032 G HA3 0.560 4.520 3.960 -0.000 0.000 0.311 1032 G C -1.395 173.252 174.900 -0.423 0.000 1.322 1032 G CA -0.130 44.807 45.100 -0.272 0.000 0.969 1032 G HN 1.020 nan 8.290 nan 0.000 0.490 1033 S N 1.485 117.061 115.700 -0.208 0.000 2.627 1033 S HA 0.549 5.019 4.470 -0.000 0.000 0.268 1033 S C -2.846 171.629 174.600 -0.210 0.000 1.130 1033 S CA -0.842 57.257 58.200 -0.168 0.000 0.819 1033 S CB 1.715 64.913 63.200 -0.003 0.000 1.100 1033 S HN 0.181 nan 8.310 nan 0.000 0.465 1034 P HA 0.214 nan 4.420 nan 0.000 0.234 1034 P C 0.350 177.411 177.300 -0.399 0.000 1.167 1034 P CA 0.572 63.415 63.100 -0.429 0.000 0.763 1034 P CB -0.284 31.084 31.700 -0.553 0.000 0.835 1035 F N -2.119 117.831 119.950 0.000 0.000 2.797 1035 F HA 0.043 4.570 4.527 -0.000 0.000 0.302 1035 F C 2.063 177.857 175.800 -0.011 0.000 1.130 1035 F CA -0.089 57.897 58.000 -0.024 0.000 1.387 1035 F CB -1.347 37.617 39.000 -0.060 0.000 1.107 1035 F HN -0.261 nan 8.300 nan 0.000 0.577 1036 V N 0.635 120.617 119.914 0.114 0.000 2.392 1036 V HA -0.334 3.786 4.120 -0.000 0.000 0.249 1036 V C 1.825 177.935 176.094 0.026 0.000 1.059 1036 V CA 2.251 64.594 62.300 0.073 0.000 1.051 1036 V CB -0.752 31.109 31.823 0.063 0.000 0.658 1036 V HN 0.407 nan 8.190 nan 0.000 0.455 1037 N N 0.204 118.936 118.700 0.054 0.000 2.188 1037 N HA -0.097 4.643 4.740 -0.000 0.000 0.184 1037 N C 1.878 177.469 175.510 0.135 0.000 1.018 1037 N CA 1.164 54.264 53.050 0.083 0.000 0.858 1037 N CB -0.312 38.230 38.487 0.091 0.000 0.989 1037 N HN 0.493 nan 8.380 nan 0.000 0.426 1038 A N 1.019 123.912 122.820 0.121 0.000 1.898 1038 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 1038 A C 2.109 179.714 177.584 0.035 0.000 1.181 1038 A CA 0.884 52.993 52.037 0.121 0.000 0.620 1038 A CB -0.550 18.534 19.000 0.139 0.000 0.819 1038 A HN 0.172 nan 8.150 nan 0.000 0.442 1039 I N 0.625 121.156 120.570 -0.065 0.000 2.226 1039 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 1039 I C 2.428 178.368 176.117 -0.296 0.000 1.100 1039 I CA 1.696 62.826 61.300 -0.284 0.000 1.374 1039 I CB -0.394 37.275 38.000 -0.552 0.000 1.057 1039 I HN 0.568 nan 8.210 nan 0.000 0.413 1040 I N -1.783 118.628 120.570 -0.265 0.000 2.454 1040 I HA -0.256 3.914 4.170 -0.000 0.000 0.254 1040 I C 2.311 178.194 176.117 -0.389 0.000 1.156 1040 I CA 1.751 62.837 61.300 -0.356 0.000 1.433 1040 I CB -0.672 37.103 38.000 -0.375 0.000 1.082 1040 I HN 0.269 nan 8.210 nan 0.000 0.432 1041 H N 1.605 120.633 119.070 -0.069 0.000 2.476 1041 H HA 0.211 4.766 4.556 -0.001 0.000 0.292 1041 H C 1.355 176.670 175.328 -0.022 0.000 1.019 1041 H CA 0.916 56.945 56.048 -0.031 0.000 1.330 1041 H CB 0.369 30.124 29.762 -0.011 0.000 1.451 1041 H HN 0.425 nan 8.280 nan 0.000 0.535 1042 K N -0.099 120.343 120.400 0.070 0.000 2.402 1042 K HA 0.285 4.604 4.320 -0.000 0.000 0.203 1042 K C 0.392 177.000 176.600 0.014 0.000 1.077 1042 K CA 0.373 56.690 56.287 0.051 0.000 1.051 1042 K CB 2.167 34.704 32.500 0.062 0.000 0.907 1042 K HN 0.293 nan 8.250 nan 0.000 0.554 1043 G N 1.379 110.143 108.800 -0.060 0.000 2.712 1043 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.683 1043 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.683 1043 G C -0.752 174.086 174.900 -0.103 0.000 1.320 1043 G CA -1.038 44.020 45.100 -0.069 0.000 0.847 1043 G HN 0.047 nan 8.290 nan 0.000 0.553 1044 F N 1.055 121.020 119.950 0.025 0.000 2.518 1044 F HA 0.436 4.963 4.527 -0.000 0.000 0.359 1044 F C 1.039 176.851 175.800 0.020 0.000 1.118 1044 F CA 0.660 58.674 58.000 0.023 0.000 1.287 1044 F CB 1.089 40.111 39.000 0.036 0.000 1.132 1044 F HN 0.431 nan 8.300 nan 0.000 0.587 1045 D N 3.262 123.768 120.400 0.176 0.000 2.549 1045 D HA 0.055 4.694 4.640 -0.000 0.000 0.251 1045 D C 0.422 176.683 176.300 -0.064 0.000 1.153 1045 D CA -0.263 53.736 54.000 -0.001 0.000 0.861 1045 D CB 1.276 41.997 40.800 -0.131 0.000 1.207 1045 D HN 0.733 nan 8.370 nan 0.000 0.543 1046 E N 3.515 123.703 120.200 -0.021 0.000 2.482 1046 E HA -0.080 4.270 4.350 -0.000 0.000 0.196 1046 E C 0.897 177.481 176.600 -0.025 0.000 1.047 1046 E CA 0.079 56.488 56.400 0.015 0.000 0.869 1046 E CB 0.065 29.808 29.700 0.071 0.000 0.836 1046 E HN 0.434 nan 8.360 nan 0.000 0.520 1047 R N 0.960 121.368 120.500 -0.155 0.000 2.241 1047 R HA -0.051 4.289 4.340 -0.000 0.000 0.224 1047 R C 0.754 177.026 176.300 -0.048 0.000 1.101 1047 R CA 1.174 57.197 56.100 -0.129 0.000 0.995 1047 R CB -0.321 29.864 30.300 -0.191 0.000 0.870 1047 R HN 0.467 nan 8.270 nan 0.000 0.463 1048 H N -1.487 117.627 119.070 0.074 0.000 2.423 1048 H HA 0.467 5.023 4.556 -0.000 0.000 0.227 1048 H C 0.251 175.563 175.328 -0.026 0.000 1.596 1048 H CA -0.068 55.979 56.048 -0.003 0.000 1.207 1048 H CB 0.656 30.238 29.762 -0.300 0.000 1.595 1048 H HN 0.114 nan 8.280 nan 0.000 0.534 1049 A N 1.625 124.533 122.820 0.147 0.000 2.108 1049 A HA -0.030 4.290 4.320 -0.000 0.000 0.206 1049 A C 1.844 179.513 177.584 0.141 0.000 1.212 1049 A CA -0.175 51.951 52.037 0.148 0.000 0.843 1049 A CB -0.437 18.671 19.000 0.181 0.000 0.902 1049 A HN 0.564 nan 8.150 nan 0.000 0.477 1050 Y N 0.175 120.550 120.300 0.125 0.000 2.256 1050 Y HA -0.181 4.369 4.550 -0.000 0.000 0.288 1050 Y C 1.642 177.612 175.900 0.118 0.000 1.155 1050 Y CA 1.310 59.477 58.100 0.112 0.000 1.203 1050 Y CB -0.787 37.723 38.460 0.084 0.000 0.980 1050 Y HN 0.224 nan 8.280 nan 0.000 0.530 1051 I N 0.711 120.847 120.570 -0.724 0.000 2.127 1051 I HA -0.193 3.977 4.170 -0.000 0.000 0.241 1051 I C 2.197 178.233 176.117 -0.135 0.000 1.075 1051 I CA 1.449 62.477 61.300 -0.453 0.000 1.334 1051 I CB -1.302 36.484 38.000 -0.357 0.000 1.040 1051 I HN 0.599 nan 8.210 nan 0.000 0.405 1052 G N 0.021 108.795 108.800 -0.044 0.000 2.578 1052 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.284 1052 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.284 1052 G C 0.142 174.918 174.900 -0.207 0.000 1.283 1052 G CA -0.068 45.078 45.100 0.076 0.000 0.944 1052 G HN 0.904 nan 8.290 nan 0.000 0.558 1053 G N -3.782 104.970 108.800 -0.081 0.000 2.435 1053 G HA2 0.508 4.467 3.960 -0.000 0.000 0.228 1053 G HA3 0.508 4.467 3.960 -0.000 0.000 0.228 1053 G C 0.806 175.690 174.900 -0.026 0.000 1.198 1053 G CA 0.491 45.461 45.100 -0.218 0.000 0.948 1053 G HN 1.040 nan 8.290 nan 0.000 0.487 1054 M N -0.324 119.180 119.600 -0.159 0.000 2.460 1054 M HA 0.211 4.690 4.480 -0.000 0.000 0.263 1054 M C 0.833 176.795 176.300 -0.563 0.000 1.071 1054 M CA 1.336 56.376 55.300 -0.433 0.000 1.096 1054 M CB -0.143 32.012 32.600 -0.741 0.000 1.408 1054 M HN 0.322 nan 8.290 nan 0.000 0.463 1055 F N -0.352 119.776 119.950 0.296 0.000 2.698 1055 F HA 0.462 4.989 4.527 -0.001 0.000 0.304 1055 F C 1.034 176.958 175.800 0.206 0.000 1.108 1055 F CA 0.076 58.194 58.000 0.197 0.000 1.263 1055 F CB -0.142 38.920 39.000 0.104 0.000 1.013 1055 F HN 0.158 nan 8.300 nan 0.000 0.532 1056 G N 0.653 109.651 108.800 0.330 0.000 2.655 1056 G HA2 0.222 4.182 3.960 -0.000 0.000 0.680 1056 G HA3 0.222 4.182 3.960 -0.000 0.000 0.680 1056 G C -0.280 174.842 174.900 0.370 0.000 1.302 1056 G CA -0.910 44.360 45.100 0.285 0.000 0.872 1056 G HN 0.533 nan 8.290 nan 0.000 0.540 1057 A N -0.405 122.597 122.820 0.303 0.000 2.561 1057 A HA 0.813 5.133 4.320 -0.000 0.000 0.234 1057 A C 1.460 179.283 177.584 0.399 0.000 1.055 1057 A CA 2.144 54.369 52.037 0.313 0.000 0.756 1057 A CB -0.031 19.122 19.000 0.255 0.000 0.986 1057 A HN 2.878 nan 8.150 nan 0.000 0.505 1058 G N -0.102 108.877 108.800 0.300 0.000 2.359 1058 G HA2 0.380 4.340 3.960 -0.000 0.000 0.293 1058 G HA3 0.380 4.340 3.960 -0.000 0.000 0.293 1058 G C -1.146 173.831 174.900 0.128 0.000 1.300 1058 G CA -0.633 44.503 45.100 0.059 0.000 0.888 1058 G HN 0.898 nan 8.290 nan 0.000 0.541 1059 I N 0.704 121.244 120.570 -0.050 0.000 2.354 1059 I HA 0.440 4.610 4.170 -0.000 0.000 0.292 1059 I C -0.804 175.271 176.117 -0.070 0.000 0.989 1059 I CA -0.727 60.577 61.300 0.007 0.000 1.188 1059 I CB 1.384 39.332 38.000 -0.088 0.000 1.342 1059 I HN 0.381 nan 8.210 nan 0.000 0.457 1060 Y N 5.726 125.886 120.300 -0.233 0.000 2.361 1060 Y HA 0.592 5.142 4.550 -0.001 0.000 0.332 1060 Y C -0.415 175.269 175.900 -0.361 0.000 1.101 1060 Y CA -0.523 57.490 58.100 -0.145 0.000 1.137 1060 Y CB 1.268 39.660 38.460 -0.114 0.000 1.207 1060 Y HN 0.296 nan 8.280 nan 0.000 0.463 1061 F N 0.644 120.736 119.950 0.236 0.000 2.599 1061 F HA 0.805 5.331 4.527 -0.001 0.000 0.311 1061 F C -0.356 175.629 175.800 0.308 0.000 1.076 1061 F CA -1.141 57.013 58.000 0.257 0.000 0.937 1061 F CB 1.882 40.960 39.000 0.130 0.000 1.282 1061 F HN 0.463 nan 8.300 nan 0.000 0.460 1062 A N 1.141 124.277 122.820 0.526 0.000 2.386 1062 A HA 0.570 4.890 4.320 -0.000 0.000 0.311 1062 A C 0.203 178.105 177.584 0.530 0.000 1.068 1062 A CA -0.543 51.773 52.037 0.465 0.000 0.743 1062 A CB 1.256 20.488 19.000 0.386 0.000 1.258 1062 A HN 0.913 nan 8.150 nan 0.000 0.429 1063 E N 0.949 121.424 120.200 0.458 0.000 2.152 1063 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 1063 E C -0.164 176.710 176.600 0.456 0.000 0.983 1063 E CA 0.778 57.442 56.400 0.440 0.000 0.818 1063 E CB -0.016 29.887 29.700 0.338 0.000 0.758 1063 E HN 0.753 nan 8.360 nan 0.000 0.467 1064 N N 0.703 119.611 118.700 0.347 0.000 2.411 1064 N HA -0.013 4.727 4.740 -0.000 0.000 0.259 1064 N C 0.854 176.463 175.510 0.165 0.000 1.103 1064 N CA -0.172 53.026 53.050 0.246 0.000 0.954 1064 N CB 1.269 39.886 38.487 0.216 0.000 1.085 1064 N HN 0.007 nan 8.380 nan 0.000 0.485 1065 S N 1.147 116.751 115.700 -0.160 0.000 2.387 1065 S HA -0.264 4.205 4.470 -0.000 0.000 0.230 1065 S C 1.867 176.412 174.600 -0.092 0.000 1.035 1065 S CA 1.612 59.431 58.200 -0.635 0.000 1.014 1065 S CB -0.453 62.130 63.200 -1.028 0.000 0.836 1065 S HN 0.605 nan 8.310 nan 0.000 0.466 1066 S N 1.681 117.490 115.700 0.182 0.000 2.453 1066 S HA 0.046 4.516 4.470 -0.000 0.000 0.231 1066 S C 1.691 176.416 174.600 0.208 0.000 1.005 1066 S CA 0.967 59.388 58.200 0.368 0.000 0.949 1066 S CB -0.366 63.108 63.200 0.457 0.000 0.774 1066 S HN 0.533 nan 8.310 nan 0.000 0.510 1067 K N 2.234 122.802 120.400 0.281 0.000 2.025 1067 K HA 0.144 4.464 4.320 -0.000 0.000 0.207 1067 K C 2.138 178.879 176.600 0.236 0.000 1.049 1067 K CA 1.812 58.259 56.287 0.266 0.000 0.933 1067 K CB -1.038 31.683 32.500 0.367 0.000 0.714 1067 K HN 0.312 nan 8.250 nan 0.000 0.438 1068 S N 0.846 116.666 115.700 0.201 0.000 2.382 1068 S HA -0.140 4.329 4.470 -0.000 0.000 0.228 1068 S C 1.705 176.368 174.600 0.104 0.000 1.027 1068 S CA 1.421 59.718 58.200 0.162 0.000 0.991 1068 S CB -0.642 62.643 63.200 0.141 0.000 0.823 1068 S HN 0.568 nan 8.310 nan 0.000 0.469 1069 N N 1.566 120.301 118.700 0.059 0.000 2.205 1069 N HA -0.171 4.568 4.740 -0.000 0.000 0.186 1069 N C 1.643 177.140 175.510 -0.021 0.000 1.015 1069 N CA 1.251 54.328 53.050 0.046 0.000 0.862 1069 N CB -0.240 38.336 38.487 0.150 0.000 0.986 1069 N HN 0.461 nan 8.380 nan 0.000 0.429 1070 Q N -1.613 118.151 119.800 -0.060 0.000 2.368 1070 Q HA -0.157 4.183 4.340 -0.000 0.000 0.210 1070 Q C 0.593 176.350 176.000 -0.405 0.000 0.982 1070 Q CA 1.057 56.713 55.803 -0.245 0.000 0.884 1070 Q CB -0.030 28.485 28.738 -0.373 0.000 0.933 1070 Q HN 0.658 nan 8.270 nan 0.000 0.460 1071 Y N -1.984 118.247 120.300 -0.116 0.000 2.481 1071 Y HA 0.061 4.611 4.550 -0.001 0.000 0.247 1071 Y C 1.789 177.570 175.900 -0.198 0.000 1.151 1071 Y CA -0.276 57.737 58.100 -0.144 0.000 1.238 1071 Y CB 0.648 39.008 38.460 -0.166 0.000 1.179 1071 Y HN -0.137 nan 8.280 nan 0.000 0.524 1072 V N -0.752 119.071 119.914 -0.151 0.000 2.392 1072 V HA -0.314 3.806 4.120 -0.000 0.000 0.249 1072 V C 1.035 176.916 176.094 -0.355 0.000 1.059 1072 V CA 1.978 64.084 62.300 -0.323 0.000 1.051 1072 V CB -0.528 30.992 31.823 -0.503 0.000 0.658 1072 V HN 0.390 nan 8.190 nan 0.000 0.455 1073 Y N 0.181 120.413 120.300 -0.113 0.000 2.532 1073 Y HA 0.542 5.091 4.550 -0.001 0.000 0.283 1073 Y C 1.093 176.912 175.900 -0.135 0.000 1.181 1073 Y CA -0.053 57.971 58.100 -0.128 0.000 1.256 1073 Y CB -0.013 38.373 38.460 -0.123 0.000 1.112 1073 Y HN 0.315 nan 8.280 nan 0.000 0.521 1074 G N -0.104 108.680 108.800 -0.027 0.000 2.462 1074 G HA2 -0.154 3.805 3.960 -0.000 0.000 0.685 1074 G HA3 -0.154 3.805 3.960 -0.000 0.000 0.685 1074 G C -0.711 174.169 174.900 -0.033 0.000 1.295 1074 G CA -1.100 43.971 45.100 -0.048 0.000 0.941 1074 G HN 0.062 nan 8.290 nan 0.000 0.554 1075 I N 1.762 122.343 120.570 0.017 0.000 2.752 1075 I HA 0.276 4.446 4.170 -0.000 0.000 0.289 1075 I C 1.810 177.858 176.117 -0.115 0.000 1.197 1075 I CA 2.039 63.339 61.300 -0.000 0.000 1.432 1075 I CB 0.430 38.470 38.000 0.068 0.000 1.359 1075 I HN 2.173 nan 8.210 nan 0.000 0.571 1076 G N 4.532 113.182 108.800 -0.251 0.000 2.168 1076 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.257 1076 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.257 1076 G C 1.015 175.839 174.900 -0.126 0.000 0.997 1076 G CA 0.448 45.452 45.100 -0.159 0.000 0.708 1076 G HN 1.663 nan 8.290 nan 0.000 0.520 1077 G N -1.729 106.960 108.800 -0.185 0.000 2.168 1077 G HA2 0.206 4.166 3.960 -0.000 0.000 0.263 1077 G HA3 0.206 4.166 3.960 -0.000 0.000 0.263 1077 G C 1.930 176.816 174.900 -0.024 0.000 0.977 1077 G CA 0.588 45.636 45.100 -0.086 0.000 0.659 1077 G HN 2.697 nan 8.290 nan 0.000 0.533 1078 G N -0.687 108.090 108.800 -0.040 0.000 2.634 1078 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.309 1078 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.309 1078 G C 1.188 176.055 174.900 -0.056 0.000 1.265 1078 G CA 2.527 47.607 45.100 -0.033 0.000 0.998 1078 G HN 2.126 nan 8.290 nan 0.000 0.551 1079 T N -0.940 113.565 114.554 -0.082 0.000 3.176 1079 T HA 0.577 4.927 4.350 -0.000 0.000 0.263 1079 T C 1.781 176.373 174.700 -0.181 0.000 1.021 1079 T CA 1.154 63.188 62.100 -0.111 0.000 0.905 1079 T CB 0.009 68.820 68.868 -0.096 0.000 1.057 1079 T HN 2.708 nan 8.240 nan 0.000 0.558 1080 G N 1.513 110.186 108.800 -0.213 0.000 2.584 1080 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.229 1080 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.229 1080 G C 0.285 174.624 174.900 -0.935 0.000 1.320 1080 G CA -0.415 44.449 45.100 -0.394 0.000 0.891 1080 G HN 1.495 nan 8.290 nan 0.000 0.573 1081 C N -0.573 118.097 119.300 -1.051 0.000 2.703 1081 C HA 0.561 5.021 4.460 -0.000 0.000 0.411 1081 C C -0.123 174.546 174.990 -0.536 0.000 1.290 1081 C CA -0.226 58.132 59.018 -1.099 0.000 2.054 1081 C CB 0.669 28.119 27.740 -0.485 0.000 2.732 1081 C HN 0.648 nan 8.230 nan 0.000 0.650 1082 P HA -0.081 nan 4.420 nan 0.000 0.216 1082 P C 1.748 178.909 177.300 -0.233 0.000 1.153 1082 P CA 1.184 64.141 63.100 -0.239 0.000 0.848 1082 P CB -0.013 31.591 31.700 -0.161 0.000 0.787 1083 V N -1.189 118.555 119.914 -0.282 0.000 2.379 1083 V HA -0.184 3.936 4.120 -0.000 0.000 0.245 1083 V C 1.587 177.363 176.094 -0.530 0.000 1.044 1083 V CA 1.988 64.027 62.300 -0.436 0.000 1.036 1083 V CB -1.251 30.216 31.823 -0.593 0.000 0.664 1083 V HN 0.232 nan 8.190 nan 0.000 0.453 1084 H N -1.141 117.841 119.070 -0.146 0.000 2.827 1084 H HA 0.314 4.869 4.556 -0.001 0.000 0.269 1084 H C 0.559 175.801 175.328 -0.143 0.000 1.031 1084 H CA -0.439 55.534 56.048 -0.125 0.000 1.202 1084 H CB 0.150 29.845 29.762 -0.111 0.000 1.511 1084 H HN 0.236 nan 8.280 nan 0.000 0.517 1085 K N 1.446 121.783 120.400 -0.105 0.000 3.148 1085 K HA -0.193 4.127 4.320 -0.000 0.000 0.267 1085 K C -0.956 175.567 176.600 -0.129 0.000 0.996 1085 K CA 0.757 56.961 56.287 -0.138 0.000 0.737 1085 K CB -1.013 31.426 32.500 -0.102 0.000 1.308 1085 K HN 0.335 nan 8.250 nan 0.000 0.470 1086 D N 0.127 120.437 120.400 -0.151 0.000 2.505 1086 D HA 0.220 4.860 4.640 -0.000 0.000 0.250 1086 D C 0.720 176.909 176.300 -0.185 0.000 1.164 1086 D CA -0.706 53.205 54.000 -0.148 0.000 0.870 1086 D CB 0.896 41.622 40.800 -0.124 0.000 1.160 1086 D HN 0.070 nan 8.370 nan 0.000 0.549 1087 R N 1.357 121.755 120.500 -0.170 0.000 2.189 1087 R HA -0.037 4.303 4.340 -0.000 0.000 0.223 1087 R C 1.132 177.371 176.300 -0.102 0.000 1.092 1087 R CA 0.604 56.636 56.100 -0.114 0.000 0.989 1087 R CB 0.173 30.373 30.300 -0.165 0.000 0.876 1087 R HN 0.155 nan 8.270 nan 0.000 0.457 1088 S N 0.117 115.705 115.700 -0.186 0.000 2.573 1088 S HA 0.069 4.539 4.470 -0.000 0.000 0.244 1088 S C 0.015 174.252 174.600 -0.605 0.000 0.984 1088 S CA -0.622 57.387 58.200 -0.319 0.000 1.001 1088 S CB -0.302 62.741 63.200 -0.262 0.000 0.788 1088 S HN 0.336 nan 8.310 nan 0.000 0.456 1089 C N 1.986 121.067 119.300 -0.365 0.000 2.633 1089 C HA 0.186 4.646 4.460 -0.000 0.000 0.415 1089 C C 0.992 175.759 174.990 -0.371 0.000 1.393 1089 C CA 0.084 58.903 59.018 -0.332 0.000 1.700 1089 C CB -1.409 26.245 27.740 -0.143 0.000 2.541 1089 C HN 0.707 nan 8.230 nan 0.000 0.603 1090 Y N 4.129 124.402 120.300 -0.046 0.000 2.457 1090 Y HA 0.270 4.819 4.550 -0.000 0.000 0.263 1090 Y C 1.488 177.380 175.900 -0.014 0.000 1.164 1090 Y CA 0.152 58.240 58.100 -0.021 0.000 1.274 1090 Y CB -0.298 38.152 38.460 -0.017 0.000 1.097 1090 Y HN 0.616 nan 8.280 nan 0.000 0.523 1091 I N -2.271 118.333 120.570 0.057 0.000 2.947 1091 I HA -0.016 4.154 4.170 -0.000 0.000 0.263 1091 I C 0.562 176.734 176.117 0.091 0.000 1.130 1091 I CA 0.188 61.523 61.300 0.057 0.000 1.448 1091 I CB -0.037 37.947 38.000 -0.028 0.000 1.222 1091 I HN -0.081 nan 8.210 nan 0.000 0.453 1092 C N 1.488 120.834 119.300 0.077 0.000 2.644 1092 C HA 0.139 4.599 4.460 -0.000 0.000 0.417 1092 C C 0.573 175.634 174.990 0.118 0.000 1.304 1092 C CA -0.321 58.737 59.018 0.067 0.000 2.035 1092 C CB -0.835 26.961 27.740 0.092 0.000 2.673 1092 C HN 0.326 nan 8.230 nan 0.000 0.602 1093 H N 1.912 120.959 119.070 -0.037 0.000 2.683 1093 H HA 0.315 4.871 4.556 -0.001 0.000 0.339 1093 H C 0.190 175.389 175.328 -0.215 0.000 1.081 1093 H CA -0.161 55.809 56.048 -0.131 0.000 1.432 1093 H CB 0.725 30.439 29.762 -0.081 0.000 1.462 1093 H HN 0.547 nan 8.280 nan 0.000 0.557 1094 R N 1.935 122.201 120.500 -0.389 0.000 2.787 1094 R HA 0.346 4.686 4.340 -0.000 0.000 0.271 1094 R C -0.604 175.385 176.300 -0.518 0.000 0.993 1094 R CA -0.842 54.884 56.100 -0.623 0.000 0.993 1094 R CB 1.685 31.291 30.300 -1.157 0.000 1.155 1094 R HN 0.624 nan 8.270 nan 0.000 0.486 1095 Q N 1.433 121.085 119.800 -0.247 0.000 2.347 1095 Q HA 0.499 4.839 4.340 -0.000 0.000 0.271 1095 Q C -1.172 174.898 176.000 0.115 0.000 1.064 1095 Q CA -0.641 55.161 55.803 -0.001 0.000 0.800 1095 Q CB 2.693 31.428 28.738 -0.005 0.000 1.304 1095 Q HN 0.315 nan 8.270 nan 0.000 0.438 1096 L N 2.247 123.590 121.223 0.200 0.000 2.333 1096 L HA 0.610 4.950 4.340 -0.000 0.000 0.263 1096 L C -0.964 176.034 176.870 0.213 0.000 1.014 1096 L CA -1.007 53.932 54.840 0.165 0.000 0.820 1096 L CB 1.892 43.984 42.059 0.054 0.000 1.352 1096 L HN 0.410 nan 8.230 nan 0.000 0.421 1097 L N 1.346 122.751 121.223 0.303 0.000 2.325 1097 L HA 0.444 4.784 4.340 -0.000 0.000 0.278 1097 L C -1.134 176.034 176.870 0.496 0.000 1.023 1097 L CA -0.427 54.623 54.840 0.351 0.000 0.811 1097 L CB 1.859 44.130 42.059 0.354 0.000 1.249 1097 L HN 0.324 nan 8.230 nan 0.000 0.431 1098 F N 2.559 122.647 119.950 0.231 0.000 2.403 1098 F HA 0.508 5.035 4.527 0.000 0.000 0.355 1098 F C -0.485 175.398 175.800 0.137 0.000 1.119 1098 F CA -1.027 57.019 58.000 0.077 0.000 1.007 1098 F CB 0.816 39.793 39.000 -0.037 0.000 1.194 1098 F HN 0.355 nan 8.300 nan 0.000 0.443 1099 C N 5.518 124.749 119.300 -0.115 0.000 2.456 1099 C HA 0.554 5.014 4.460 -0.000 0.000 0.325 1099 C C 0.144 174.932 174.990 -0.338 0.000 1.217 1099 C CA -1.126 57.834 59.018 -0.098 0.000 1.687 1099 C CB 1.707 29.539 27.740 0.153 0.000 2.270 1099 C HN 0.833 nan 8.230 nan 0.000 0.499 1100 R N 1.569 121.907 120.500 -0.270 0.000 2.267 1100 R HA 0.545 4.885 4.340 -0.000 0.000 0.319 1100 R C -1.318 174.752 176.300 -0.384 0.000 1.067 1100 R CA 0.107 56.020 56.100 -0.313 0.000 0.936 1100 R CB 0.367 30.528 30.300 -0.232 0.000 1.006 1100 R HN 0.674 nan 8.270 nan 0.000 0.452 1101 V N 3.856 123.554 119.914 -0.359 0.000 2.531 1101 V HA 0.216 4.336 4.120 -0.000 0.000 0.301 1101 V C -0.144 175.812 176.094 -0.229 0.000 1.034 1101 V CA -0.783 61.268 62.300 -0.416 0.000 0.865 1101 V CB 2.096 33.444 31.823 -0.792 0.000 0.995 1101 V HN 0.757 nan 8.190 nan 0.000 0.424 1102 T N 6.297 120.786 114.554 -0.108 0.000 2.727 1102 T HA 0.404 4.754 4.350 -0.000 0.000 0.298 1102 T C 1.104 175.673 174.700 -0.220 0.000 0.942 1102 T CA -0.069 61.922 62.100 -0.181 0.000 0.997 1102 T CB 0.596 69.317 68.868 -0.245 0.000 0.917 1102 T HN 0.465 nan 8.240 nan 0.000 0.487 1103 L N 2.838 123.918 121.223 -0.238 0.000 2.416 1103 L HA 0.254 4.594 4.340 -0.000 0.000 0.216 1103 L C 1.996 178.817 176.870 -0.082 0.000 1.098 1103 L CA 0.170 54.914 54.840 -0.159 0.000 0.840 1103 L CB -0.807 41.149 42.059 -0.173 0.000 0.981 1103 L HN 0.918 nan 8.230 nan 0.000 0.462 1104 G N 1.246 109.924 108.800 -0.203 0.000 2.594 1104 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.297 1104 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.297 1104 G C 0.154 175.089 174.900 0.057 0.000 1.273 1104 G CA 0.372 45.364 45.100 -0.180 0.000 0.974 1104 G HN 0.314 nan 8.290 nan 0.000 0.552 1105 K N 0.594 121.199 120.400 0.341 0.000 2.338 1105 K HA 0.478 4.798 4.320 -0.000 0.000 0.290 1105 K C 0.052 176.808 176.600 0.259 0.000 1.069 1105 K CA 0.616 57.028 56.287 0.208 0.000 0.941 1105 K CB 0.247 32.779 32.500 0.053 0.000 1.023 1105 K HN 0.548 nan 8.250 nan 0.000 0.477 1106 S N 4.630 120.473 115.700 0.238 0.000 2.462 1106 S HA 0.295 4.765 4.470 -0.000 0.000 0.294 1106 S C -0.963 173.800 174.600 0.272 0.000 1.144 1106 S CA -0.816 57.531 58.200 0.245 0.000 1.088 1106 S CB 0.235 63.529 63.200 0.157 0.000 1.009 1106 S HN 0.527 nan 8.310 nan 0.000 0.484 1107 F N 6.166 126.144 119.950 0.048 0.000 2.472 1107 F HA 0.430 4.956 4.527 -0.000 0.000 0.364 1107 F C -0.298 175.402 175.800 -0.167 0.000 1.090 1107 F CA -0.760 57.114 58.000 -0.210 0.000 1.188 1107 F CB 0.460 39.162 39.000 -0.496 0.000 1.105 1107 F HN 0.465 nan 8.300 nan 0.000 0.536 1108 L N 6.527 127.351 121.223 -0.667 0.000 2.315 1108 L HA 0.278 4.618 4.340 -0.000 0.000 0.283 1108 L C -0.779 175.716 176.870 -0.625 0.000 1.089 1108 L CA 0.056 54.552 54.840 -0.573 0.000 0.833 1108 L CB 0.700 42.433 42.059 -0.544 0.000 1.170 1108 L HN 0.745 nan 8.230 nan 0.000 0.442 1109 Q N 4.603 124.192 119.800 -0.351 0.000 2.339 1109 Q HA 0.418 4.757 4.340 -0.000 0.000 0.268 1109 Q C -1.466 174.443 176.000 -0.151 0.000 1.027 1109 Q CA -0.245 55.516 55.803 -0.071 0.000 0.759 1109 Q CB 0.650 29.500 28.738 0.186 0.000 1.244 1109 Q HN 0.504 nan 8.270 nan 0.000 0.464 1110 F N 1.506 121.486 119.950 0.050 0.000 2.471 1110 F HA 0.366 4.893 4.527 -0.000 0.000 0.353 1110 F C 0.874 176.770 175.800 0.161 0.000 1.113 1110 F CA 0.276 58.316 58.000 0.068 0.000 1.262 1110 F CB 1.331 40.355 39.000 0.039 0.000 1.146 1110 F HN 0.492 nan 8.300 nan 0.000 0.578 1111 S N 1.629 117.551 115.700 0.370 0.000 2.513 1111 S HA 0.669 5.139 4.470 -0.000 0.000 0.299 1111 S C 0.404 175.139 174.600 0.225 0.000 1.087 1111 S CA -0.398 58.004 58.200 0.336 0.000 1.012 1111 S CB 1.559 65.041 63.200 0.469 0.000 1.044 1111 S HN 0.774 nan 8.310 nan 0.000 0.485 1112 A N 4.904 127.818 122.820 0.156 0.000 2.239 1112 A HA 0.236 4.556 4.320 -0.000 0.000 0.209 1112 A C 1.019 178.656 177.584 0.089 0.000 1.171 1112 A CA 0.394 52.493 52.037 0.103 0.000 0.768 1112 A CB -0.508 18.535 19.000 0.071 0.000 0.790 1112 A HN 0.736 nan 8.150 nan 0.000 0.478 1117 H N 0.218 119.132 119.070 -0.259 0.000 2.508 1117 H HA 0.859 5.415 4.556 -0.000 0.000 0.344 1117 H C 0.896 175.720 175.328 -0.840 0.000 1.192 1117 H CA -0.086 55.739 56.048 -0.371 0.000 1.290 1117 H CB 0.701 30.346 29.762 -0.195 0.000 1.571 1117 H HN 1.850 nan 8.280 nan 0.000 0.555 1118 S N 1.217 116.456 115.700 -0.768 0.000 2.589 1118 S HA 0.313 4.783 4.470 -0.000 0.000 0.265 1118 S C -2.544 171.833 174.600 -0.372 0.000 1.342 1118 S CA -1.021 56.761 58.200 -0.696 0.000 1.005 1118 S CB 0.393 63.541 63.200 -0.087 0.000 0.909 1118 S HN 0.723 nan 8.310 nan 0.000 0.555 1119 P HA 0.198 nan 4.420 nan 0.000 0.266 1119 P C -2.422 174.855 177.300 -0.038 0.000 1.195 1119 P CA -0.951 61.995 63.100 -0.256 0.000 0.768 1119 P CB -0.573 30.817 31.700 -0.515 0.000 0.838 1120 P HA -0.103 nan 4.420 nan 0.000 0.259 1120 P C 1.002 178.351 177.300 0.081 0.000 1.163 1120 P CA 1.411 64.515 63.100 0.006 0.000 0.760 1120 P CB -0.060 31.641 31.700 0.001 0.000 0.762 1121 G N 1.834 110.599 108.800 -0.058 0.000 2.184 1121 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.264 1121 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.264 1121 G C -0.063 174.577 174.900 -0.432 0.000 0.975 1121 G CA 0.194 45.174 45.100 -0.200 0.000 0.642 1121 G HN 0.699 nan 8.290 nan 0.000 0.536 1122 H N -2.010 116.925 119.070 -0.225 0.000 2.670 1122 H HA 0.724 5.279 4.556 -0.000 0.000 0.361 1122 H C 0.658 175.794 175.328 -0.321 0.000 1.169 1122 H CA -0.527 55.391 56.048 -0.216 0.000 1.198 1122 H CB 1.246 31.020 29.762 0.020 0.000 1.700 1122 H HN 0.298 nan 8.280 nan 0.000 0.542 1123 H N -0.821 118.343 119.070 0.157 0.000 2.652 1123 H HA 0.318 4.874 4.556 -0.000 0.000 0.274 1123 H C -0.158 175.265 175.328 0.158 0.000 1.021 1123 H CA 0.405 56.514 56.048 0.103 0.000 1.187 1123 H CB 0.746 30.511 29.762 0.006 0.000 1.505 1123 H HN 0.555 nan 8.280 nan 0.000 0.530 1124 S N -0.953 114.927 115.700 0.300 0.000 2.643 1124 S HA 0.463 4.933 4.470 -0.000 0.000 0.266 1124 S C -1.579 173.168 174.600 0.246 0.000 1.130 1124 S CA -1.040 57.304 58.200 0.240 0.000 0.817 1124 S CB 1.353 64.620 63.200 0.112 0.000 1.107 1124 S HN -0.097 nan 8.310 nan 0.000 0.471 1125 V N 1.187 121.191 119.914 0.150 0.000 2.604 1125 V HA 0.669 4.789 4.120 -0.000 0.000 0.305 1125 V C -0.435 175.617 176.094 -0.069 0.000 1.043 1125 V CA -0.433 61.917 62.300 0.084 0.000 0.888 1125 V CB 2.055 33.919 31.823 0.069 0.000 0.995 1125 V HN 1.018 nan 8.190 nan 0.000 0.429 1126 T N 3.585 118.054 114.554 -0.142 0.000 2.753 1126 T HA 0.448 4.798 4.350 -0.000 0.000 0.297 1126 T C 0.410 174.741 174.700 -0.615 0.000 0.981 1126 T CA -0.246 61.622 62.100 -0.386 0.000 0.956 1126 T CB 0.944 69.677 68.868 -0.225 0.000 0.936 1126 T HN 0.915 nan 8.240 nan 0.000 0.463 1127 G N 2.924 111.155 108.800 -0.949 0.000 2.350 1127 G HA2 0.450 4.410 3.960 -0.000 0.000 0.306 1127 G HA3 0.450 4.410 3.960 -0.000 0.000 0.306 1127 G C -0.296 174.286 174.900 -0.530 0.000 1.094 1127 G CA -0.579 43.798 45.100 -1.205 0.000 0.953 1127 G HN 0.566 nan 8.290 nan 0.000 0.420 1128 R N 3.683 124.001 120.500 -0.303 0.000 2.337 1128 R HA 0.337 4.676 4.340 -0.000 0.000 0.319 1128 R C -2.614 173.739 176.300 0.088 0.000 0.954 1128 R CA -1.811 54.204 56.100 -0.142 0.000 0.840 1128 R CB 1.844 31.994 30.300 -0.251 0.000 1.164 1128 R HN 0.272 nan 8.270 nan 0.000 0.472 1129 P HA -0.031 nan 4.420 nan 0.000 0.264 1129 P C -0.047 177.358 177.300 0.175 0.000 1.193 1129 P CA 0.369 63.567 63.100 0.163 0.000 0.763 1129 P CB 1.159 32.935 31.700 0.126 0.000 0.810 1130 S N 1.251 117.061 115.700 0.184 0.000 2.523 1130 S HA 0.068 4.538 4.470 -0.000 0.000 0.217 1130 S C 1.160 175.800 174.600 0.067 0.000 0.996 1130 S CA 0.145 58.429 58.200 0.139 0.000 0.921 1130 S CB -0.318 62.956 63.200 0.122 0.000 0.829 1130 S HN 0.163 nan 8.310 nan 0.000 0.495 1131 V N 1.763 121.718 119.914 0.067 0.000 2.627 1131 V HA 0.239 4.358 4.120 -0.000 0.000 0.239 1131 V C 0.821 176.935 176.094 0.032 0.000 1.077 1131 V CA 0.647 62.971 62.300 0.040 0.000 1.103 1131 V CB -0.637 31.210 31.823 0.039 0.000 0.802 1131 V HN 0.507 nan 8.190 nan 0.000 0.482 1132 N N 1.671 120.393 118.700 0.038 0.000 2.402 1132 N HA 0.151 4.890 4.740 -0.000 0.000 0.252 1132 N C 0.994 176.520 175.510 0.026 0.000 1.118 1132 N CA 0.551 53.614 53.050 0.022 0.000 0.945 1132 N CB 1.311 39.806 38.487 0.013 0.000 1.147 1132 N HN 0.276 nan 8.380 nan 0.000 0.495 1133 G N 2.815 111.626 108.800 0.018 0.000 2.679 1133 G HA2 -0.047 3.912 3.960 -0.000 0.000 0.212 1133 G HA3 -0.047 3.912 3.960 -0.000 0.000 0.212 1133 G C 1.100 176.011 174.900 0.019 0.000 1.137 1133 G CA 0.310 45.424 45.100 0.023 0.000 0.787 1133 G HN 0.628 nan 8.290 nan 0.000 0.534 1134 L N 0.180 121.405 121.223 0.004 0.000 2.640 1134 L HA 0.365 4.705 4.340 -0.000 0.000 0.230 1134 L C 1.376 178.243 176.870 -0.005 0.000 1.123 1134 L CA -0.354 54.483 54.840 -0.004 0.000 0.900 1134 L CB 0.295 42.338 42.059 -0.027 0.000 1.146 1134 L HN 0.158 nan 8.230 nan 0.000 0.484 1135 A N 1.232 124.055 122.820 0.006 0.000 2.362 1135 A HA 0.545 4.865 4.320 -0.000 0.000 0.276 1135 A C 0.074 177.691 177.584 0.055 0.000 1.153 1135 A CA -0.339 51.710 52.037 0.020 0.000 0.813 1135 A CB 0.279 19.297 19.000 0.031 0.000 1.081 1135 A HN 0.157 nan 8.150 nan 0.000 0.507 1136 L N 1.557 122.826 121.223 0.077 0.000 2.488 1136 L HA 0.565 4.905 4.340 -0.000 0.000 0.249 1136 L C 1.136 178.054 176.870 0.079 0.000 1.151 1136 L CA -0.650 54.246 54.840 0.094 0.000 0.806 1136 L CB 0.602 42.742 42.059 0.135 0.000 1.261 1136 L HN 0.767 nan 8.230 nan 0.000 0.484 1137 A N 0.198 123.041 122.820 0.039 0.000 2.332 1137 A HA 0.412 4.731 4.320 -0.000 0.000 0.258 1137 A C -0.412 177.091 177.584 -0.134 0.000 1.087 1137 A CA -0.259 51.691 52.037 -0.145 0.000 0.802 1137 A CB 0.279 19.049 19.000 -0.384 0.000 1.042 1137 A HN 0.746 nan 8.150 nan 0.000 0.489 1138 E N -0.854 119.164 120.200 -0.302 0.000 2.244 1138 E HA 0.589 4.939 4.350 -0.000 0.000 0.266 1138 E C -1.874 174.426 176.600 -0.499 0.000 0.914 1138 E CA -0.240 56.085 56.400 -0.126 0.000 0.794 1138 E CB 1.866 31.671 29.700 0.174 0.000 1.210 1138 E HN 0.594 nan 8.360 nan 0.000 0.414 1139 Y N -0.236 120.061 120.300 -0.004 0.000 2.512 1139 Y HA 0.523 5.072 4.550 -0.000 0.000 0.348 1139 Y C -0.679 175.118 175.900 -0.172 0.000 0.990 1139 Y CA -1.011 57.025 58.100 -0.107 0.000 1.033 1139 Y CB 1.909 40.343 38.460 -0.044 0.000 1.259 1139 Y HN 0.191 nan 8.280 nan 0.000 0.461 1140 V N 4.560 124.373 119.914 -0.169 0.000 2.638 1140 V HA 0.553 4.673 4.120 -0.000 0.000 0.306 1140 V C -0.368 175.462 176.094 -0.439 0.000 1.052 1140 V CA -0.821 61.203 62.300 -0.459 0.000 0.885 1140 V CB 1.703 33.093 31.823 -0.721 0.000 0.999 1140 V HN 0.672 nan 8.190 nan 0.000 0.424 1141 I N 0.780 121.084 120.570 -0.444 0.000 2.910 1141 I HA 0.614 4.784 4.170 -0.000 0.000 0.310 1141 I C -0.558 175.168 176.117 -0.651 0.000 1.043 1141 I CA -0.678 60.366 61.300 -0.427 0.000 1.053 1141 I CB 2.316 40.230 38.000 -0.143 0.000 1.242 1141 I HN 0.518 nan 8.210 nan 0.000 0.452 1142 Y N 1.198 121.517 120.300 0.032 0.000 2.500 1142 Y HA 0.414 4.964 4.550 0.000 0.000 0.246 1142 Y C 0.209 176.134 175.900 0.041 0.000 1.146 1142 Y CA -0.474 57.649 58.100 0.038 0.000 1.230 1142 Y CB 0.514 38.992 38.460 0.029 0.000 1.214 1142 Y HN 0.323 nan 8.280 nan 0.000 0.526 1143 R N -0.139 120.436 120.500 0.125 0.000 2.532 1143 R HA 0.371 4.711 4.340 -0.000 0.000 0.297 1143 R C 0.966 177.313 176.300 0.078 0.000 0.984 1143 R CA -0.125 56.033 56.100 0.098 0.000 0.884 1143 R CB 1.592 31.943 30.300 0.085 0.000 1.182 1143 R HN 0.302 nan 8.270 nan 0.000 0.442 1144 G N 1.663 110.524 108.800 0.102 0.000 2.448 1144 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.219 1144 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.219 1144 G C 0.677 175.690 174.900 0.189 0.000 1.127 1144 G CA 0.460 45.657 45.100 0.163 0.000 0.766 1144 G HN 0.518 nan 8.290 nan 0.000 0.552 1145 E N 0.122 120.405 120.200 0.139 0.000 2.472 1145 E HA -0.018 4.331 4.350 -0.000 0.000 0.200 1145 E C 2.111 178.803 176.600 0.154 0.000 1.046 1145 E CA 0.350 56.839 56.400 0.148 0.000 0.871 1145 E CB -0.003 29.744 29.700 0.079 0.000 0.806 1145 E HN 0.478 nan 8.360 nan 0.000 0.533 1146 Q N -0.240 119.618 119.800 0.097 0.000 2.365 1146 Q HA 0.263 4.603 4.340 -0.000 0.000 0.203 1146 Q C -0.493 175.595 176.000 0.147 0.000 0.929 1146 Q CA -0.081 55.754 55.803 0.053 0.000 0.948 1146 Q CB 0.593 29.305 28.738 -0.045 0.000 1.043 1146 Q HN 0.162 nan 8.270 nan 0.000 0.505 1147 A N 0.083 123.012 122.820 0.182 0.000 2.515 1147 A HA 0.562 4.882 4.320 -0.000 0.000 0.298 1147 A C -2.120 175.517 177.584 0.088 0.000 1.059 1147 A CA -0.521 51.481 52.037 -0.059 0.000 0.698 1147 A CB 1.033 19.771 19.000 -0.436 0.000 1.289 1147 A HN 0.237 nan 8.150 nan 0.000 0.404 1148 Y N 3.109 123.204 120.300 -0.341 0.000 2.361 1148 Y HA 0.619 5.168 4.550 -0.001 0.000 0.337 1148 Y C -2.536 173.358 175.900 -0.010 0.000 0.965 1148 Y CA -2.417 55.572 58.100 -0.186 0.000 1.091 1148 Y CB 2.796 40.981 38.460 -0.459 0.000 1.182 1148 Y HN 0.455 nan 8.280 nan 0.000 0.450 1149 P HA 0.134 nan 4.420 nan 0.000 0.256 1149 P C -0.122 176.964 177.300 -0.356 0.000 1.689 1149 P CA 0.300 63.255 63.100 -0.242 0.000 1.124 1149 P CB 1.079 32.607 31.700 -0.287 0.000 1.766 1150 E N 2.645 122.755 120.200 -0.150 0.000 2.072 1150 E HA -0.096 4.254 4.350 -0.000 0.000 0.190 1150 E C -0.289 176.069 176.600 -0.403 0.000 0.982 1150 E CA 1.135 57.399 56.400 -0.226 0.000 0.803 1150 E CB 0.012 29.534 29.700 -0.296 0.000 0.755 1150 E HN 0.375 nan 8.360 nan 0.000 0.453 1151 Y N -0.338 119.994 120.300 0.052 0.000 2.409 1151 Y HA 0.399 4.949 4.550 -0.000 0.000 0.343 1151 Y C -0.790 175.155 175.900 0.075 0.000 0.973 1151 Y CA -1.236 56.910 58.100 0.077 0.000 1.064 1151 Y CB 1.585 40.131 38.460 0.143 0.000 1.207 1151 Y HN -0.051 nan 8.280 nan 0.000 0.452 1152 L N 5.050 126.387 121.223 0.189 0.000 2.287 1152 L HA 0.646 4.986 4.340 -0.000 0.000 0.287 1152 L C -1.249 175.690 176.870 0.115 0.000 1.022 1152 L CA -0.474 54.441 54.840 0.125 0.000 0.814 1152 L CB 0.406 42.495 42.059 0.051 0.000 1.217 1152 L HN 0.540 nan 8.230 nan 0.000 0.420 1153 I N 4.420 125.052 120.570 0.104 0.000 2.389 1153 I HA 0.378 4.548 4.170 -0.000 0.000 0.288 1153 I C -0.291 175.894 176.117 0.113 0.000 0.999 1153 I CA -0.326 61.004 61.300 0.050 0.000 1.129 1153 I CB 1.842 39.816 38.000 -0.043 0.000 1.288 1153 I HN 0.530 nan 8.210 nan 0.000 0.444 1154 T N 6.131 120.730 114.554 0.076 0.000 2.771 1154 T HA 0.611 4.961 4.350 -0.000 0.000 0.281 1154 T C -0.879 173.840 174.700 0.031 0.000 0.982 1154 T CA -0.457 61.661 62.100 0.030 0.000 0.978 1154 T CB 0.688 69.543 68.868 -0.023 0.000 0.930 1154 T HN 0.530 nan 8.240 nan 0.000 0.447 1155 Y N 0.429 120.623 120.300 -0.178 0.000 2.670 1155 Y HA 0.707 5.257 4.550 -0.001 0.000 0.334 1155 Y C -1.256 174.577 175.900 -0.111 0.000 1.185 1155 Y CA -1.500 56.496 58.100 -0.173 0.000 1.053 1155 Y CB 1.322 39.629 38.460 -0.255 0.000 1.298 1155 Y HN 0.414 nan 8.280 nan 0.000 0.459 1156 Q N 2.543 122.345 119.800 0.003 0.000 2.342 1156 Q HA 0.595 4.935 4.340 -0.000 0.000 0.267 1156 Q C -0.612 175.522 176.000 0.222 0.000 1.038 1156 Q CA -1.239 54.575 55.803 0.019 0.000 0.832 1156 Q CB 3.138 31.926 28.738 0.084 0.000 1.323 1156 Q HN 0.739 nan 8.270 nan 0.000 0.448 1157 I N -1.545 119.094 120.570 0.117 0.000 2.696 1157 I HA 0.297 4.467 4.170 -0.000 0.000 0.284 1157 I C -0.376 175.896 176.117 0.259 0.000 1.129 1157 I CA -0.276 61.053 61.300 0.048 0.000 1.410 1157 I CB 0.458 38.250 38.000 -0.347 0.000 1.399 1157 I HN 0.430 nan 8.210 nan 0.000 0.579 1158 M N 4.868 124.604 119.600 0.226 0.000 2.300 1158 M HA 0.393 4.873 4.480 -0.000 0.000 0.348 1158 M C 0.045 176.357 176.300 0.020 0.000 1.151 1158 M CA -0.528 54.853 55.300 0.135 0.000 1.046 1158 M CB 1.614 34.255 32.600 0.069 0.000 1.647 1158 M HN 0.612 nan 8.290 nan 0.000 0.451 1159 R N 3.720 123.918 120.500 -0.504 0.000 2.421 1159 R HA 0.240 4.579 4.340 -0.000 0.000 0.305 1159 R C -2.353 173.794 176.300 -0.255 0.000 1.039 1159 R CA -1.230 54.412 56.100 -0.764 0.000 1.003 1159 R CB 0.238 29.892 30.300 -1.076 0.000 0.959 1159 R HN 0.297 nan 8.270 nan 0.000 0.427 1160 P HA -0.029 nan 4.420 nan 0.000 0.266 1160 P C -0.758 176.497 177.300 -0.075 0.000 1.195 1160 P CA 0.271 63.337 63.100 -0.057 0.000 0.768 1160 P CB 0.634 32.322 31.700 -0.021 0.000 0.838 1161 E N 0.000 120.167 120.200 -0.055 0.000 2.725 1161 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 1161 E CA 0.000 56.370 56.400 -0.051 0.000 0.976 1161 E CB 0.000 29.676 29.700 -0.041 0.000 0.812 1161 E HN 0.000 nan 8.360 nan 0.000 0.440