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 3p0p_1_C 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 XXXXAHSPPG 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 0.000 174.954 174.900 0.089 0.000 0.946 952 G CA 0.000 45.149 45.100 0.082 0.000 0.502 953 T N 1.474 116.100 114.554 0.121 0.000 2.806 953 T HA 0.639 4.989 4.350 -0.000 0.000 0.290 953 T C -0.148 174.591 174.700 0.066 0.000 0.966 953 T CA 0.232 62.375 62.100 0.072 0.000 1.060 953 T CB 1.572 70.447 68.868 0.011 0.000 0.927 953 T HN 0.156 nan 8.240 nan 0.000 0.485 954 I N 3.409 123.996 120.570 0.027 0.000 2.465 954 I HA 0.416 4.586 4.170 -0.000 0.000 0.291 954 I C -0.686 175.431 176.117 -0.001 0.000 1.014 954 I CA -0.534 60.779 61.300 0.022 0.000 1.093 954 I CB 1.671 39.681 38.000 0.017 0.000 1.267 954 I HN 0.360 nan 8.210 nan 0.000 0.431 955 L N 6.859 128.088 121.223 0.009 0.000 2.318 955 L HA 0.512 4.852 4.340 -0.000 0.000 0.277 955 L C -0.698 176.182 176.870 0.017 0.000 1.008 955 L CA -0.539 54.302 54.840 0.002 0.000 0.846 955 L CB 0.891 42.954 42.059 0.007 0.000 1.220 955 L HN 0.370 nan 8.230 nan 0.000 0.423 956 I N 1.520 122.099 120.570 0.014 0.000 2.353 956 I HA 0.266 4.436 4.170 -0.000 0.000 0.293 956 I C -0.081 176.069 176.117 0.054 0.000 0.992 956 I CA -0.466 60.850 61.300 0.027 0.000 1.268 956 I CB 1.372 39.380 38.000 0.014 0.000 1.387 956 I HN 0.442 nan 8.210 nan 0.000 0.478 957 D N 5.503 125.942 120.400 0.064 0.000 2.304 957 D HA 0.429 5.069 4.640 -0.000 0.000 0.250 957 D C -0.209 176.162 176.300 0.119 0.000 1.107 957 D CA -0.021 54.037 54.000 0.096 0.000 0.885 957 D CB 1.162 42.009 40.800 0.079 0.000 1.192 957 D HN 0.280 nan 8.370 nan 0.000 0.436 958 L N 1.586 122.927 121.223 0.197 0.000 2.289 958 L HA 0.242 4.581 4.340 -0.000 0.000 0.285 958 L C 0.631 177.634 176.870 0.222 0.000 1.049 958 L CA -0.547 54.440 54.840 0.245 0.000 0.804 958 L CB 1.523 43.788 42.059 0.343 0.000 1.195 958 L HN 0.283 nan 8.230 nan 0.000 0.428 959 S N 3.995 119.738 115.700 0.071 0.000 2.549 959 S HA 0.199 4.669 4.470 -0.000 0.000 0.283 959 S C -1.591 172.788 174.600 -0.369 0.000 1.320 959 S CA -1.037 57.101 58.200 -0.102 0.000 1.058 959 S CB 0.900 64.063 63.200 -0.062 0.000 0.882 959 S HN 0.401 nan 8.310 nan 0.000 0.498 960 P HA -0.031 nan 4.420 nan 0.000 0.223 960 P C 0.335 177.376 177.300 -0.432 0.000 1.144 960 P CA 0.874 63.271 63.100 -1.173 0.000 0.783 960 P CB 0.087 31.293 31.700 -0.823 0.000 0.771 961 D N -1.422 118.840 120.400 -0.230 0.000 2.249 961 D HA -0.053 4.587 4.640 -0.000 0.000 0.205 961 D C 0.673 176.954 176.300 -0.032 0.000 0.962 961 D CA 0.760 54.701 54.000 -0.097 0.000 0.860 961 D CB -0.712 40.043 40.800 -0.074 0.000 0.955 961 D HN 0.146 nan 8.370 nan 0.000 0.505 962 D N 1.107 121.499 120.400 -0.012 0.000 2.455 962 D HA -0.050 4.590 4.640 -0.000 0.000 0.241 962 D C 1.165 177.523 176.300 0.096 0.000 1.138 962 D CA 0.114 54.146 54.000 0.054 0.000 0.877 962 D CB 0.941 41.794 40.800 0.088 0.000 1.187 962 D HN 0.121 nan 8.370 nan 0.000 0.451 963 K N 2.583 123.031 120.400 0.080 0.000 2.296 963 K HA -0.068 4.252 4.320 -0.000 0.000 0.200 963 K C 1.581 178.239 176.600 0.096 0.000 1.048 963 K CA 0.475 56.811 56.287 0.082 0.000 0.966 963 K CB 0.248 32.782 32.500 0.056 0.000 0.754 963 K HN 0.432 nan 8.250 nan 0.000 0.466 964 E N 0.917 121.184 120.200 0.113 0.000 2.077 964 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 964 E C 1.659 178.316 176.600 0.094 0.000 0.989 964 E CA 0.898 57.367 56.400 0.115 0.000 0.800 964 E CB -0.108 29.686 29.700 0.158 0.000 0.746 964 E HN 0.379 nan 8.360 nan 0.000 0.452 965 F N 1.723 121.675 119.950 0.004 0.000 2.075 965 F HA -0.200 4.329 4.527 0.003 0.000 0.297 965 F C 2.275 178.043 175.800 -0.053 0.000 1.113 965 F CA 1.864 59.850 58.000 -0.024 0.000 1.218 965 F CB -0.294 38.706 39.000 -0.000 0.000 0.984 965 F HN 0.012 nan 8.300 nan 0.000 0.472 966 Q N -0.376 119.605 119.800 0.302 0.000 2.135 966 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 966 Q C 2.470 178.492 176.000 0.037 0.000 0.981 966 Q CA 2.159 58.073 55.803 0.184 0.000 0.856 966 Q CB -0.396 28.424 28.738 0.137 0.000 0.902 966 Q HN 0.556 nan 8.270 nan 0.000 0.425 967 S N -0.678 115.022 115.700 -0.002 0.000 2.414 967 S HA -0.046 4.423 4.470 -0.000 0.000 0.227 967 S C 2.004 176.522 174.600 -0.136 0.000 1.022 967 S CA 0.735 58.914 58.200 -0.035 0.000 0.958 967 S CB -0.153 63.048 63.200 0.002 0.000 0.797 967 S HN 0.156 nan 8.310 nan 0.000 0.493 968 V N 2.165 121.918 119.914 -0.268 0.000 2.379 968 V HA -0.096 4.024 4.120 -0.000 0.000 0.245 968 V C 2.770 178.605 176.094 -0.432 0.000 1.044 968 V CA 2.096 64.104 62.300 -0.487 0.000 1.036 968 V CB -0.921 30.468 31.823 -0.722 0.000 0.664 968 V HN 0.669 nan 8.190 nan 0.000 0.453 969 E N 0.475 120.456 120.200 -0.365 0.000 2.085 969 E HA -0.317 4.032 4.350 -0.000 0.000 0.194 969 E C 2.142 178.667 176.600 -0.125 0.000 0.994 969 E CA 1.767 58.013 56.400 -0.255 0.000 0.801 969 E CB -0.123 29.488 29.700 -0.147 0.000 0.743 969 E HN 0.564 nan 8.360 nan 0.000 0.453 970 E N 0.583 120.735 120.200 -0.079 0.000 2.150 970 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 970 E C 1.754 178.340 176.600 -0.022 0.000 0.985 970 E CA 1.306 57.691 56.400 -0.025 0.000 0.814 970 E CB -0.105 29.594 29.700 -0.001 0.000 0.752 970 E HN 0.214 nan 8.360 nan 0.000 0.466 971 E N -0.627 119.532 120.200 -0.068 0.000 2.152 971 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 971 E C 1.829 178.478 176.600 0.082 0.000 0.983 971 E CA 1.055 57.453 56.400 -0.004 0.000 0.818 971 E CB -0.214 29.409 29.700 -0.127 0.000 0.758 971 E HN 0.334 nan 8.360 nan 0.000 0.467 972 M N -0.134 119.435 119.600 -0.051 0.000 2.123 972 M HA -0.114 4.365 4.480 -0.000 0.000 0.263 972 M C 1.738 178.049 176.300 0.019 0.000 1.069 972 M CA 1.500 56.689 55.300 -0.186 0.000 1.133 972 M CB 0.038 32.434 32.600 -0.339 0.000 1.356 972 M HN -0.057 nan 8.290 nan 0.000 0.415 973 Q N -0.383 119.457 119.800 0.066 0.000 2.083 973 Q HA -0.041 4.299 4.340 -0.000 0.000 0.198 973 Q C 2.259 178.292 176.000 0.056 0.000 0.969 973 Q CA 1.879 57.747 55.803 0.107 0.000 0.838 973 Q CB -0.727 28.053 28.738 0.069 0.000 0.900 973 Q HN 0.756 nan 8.270 nan 0.000 0.436 974 S N 0.257 115.984 115.700 0.046 0.000 2.522 974 S HA -0.050 4.420 4.470 -0.000 0.000 0.227 974 S C 1.679 176.309 174.600 0.050 0.000 0.986 974 S CA 1.138 59.363 58.200 0.042 0.000 0.929 974 S CB -0.373 62.855 63.200 0.046 0.000 0.769 974 S HN 0.394 nan 8.310 nan 0.000 0.529 975 T N -0.407 114.184 114.554 0.062 0.000 3.223 975 T HA 0.444 4.794 4.350 -0.000 0.000 0.259 975 T C 0.152 174.882 174.700 0.051 0.000 1.015 975 T CA -0.491 61.652 62.100 0.072 0.000 0.908 975 T CB -0.275 68.672 68.868 0.132 0.000 1.054 975 T HN 0.109 nan 8.240 nan 0.000 0.567 976 V N 2.993 122.927 119.914 0.034 0.000 2.649 976 V HA 0.596 4.715 4.120 -0.000 0.000 0.292 976 V C 0.405 176.477 176.094 -0.036 0.000 1.055 976 V CA -0.672 61.633 62.300 0.009 0.000 1.023 976 V CB 0.626 32.399 31.823 -0.083 0.000 0.992 976 V HN 0.786 nan 8.190 nan 0.000 0.480 977 R N 2.540 123.005 120.500 -0.058 0.000 2.817 977 R HA 0.625 4.964 4.340 -0.000 0.000 0.268 977 R C -0.889 175.304 176.300 -0.179 0.000 1.027 977 R CA -0.986 55.038 56.100 -0.127 0.000 0.928 977 R CB 1.578 31.790 30.300 -0.146 0.000 1.228 977 R HN 0.508 nan 8.270 nan 0.000 0.469 978 E N 1.234 121.327 120.200 -0.177 0.000 2.373 978 E HA 0.093 4.443 4.350 -0.000 0.000 0.267 978 E C -0.533 175.920 176.600 -0.244 0.000 1.032 978 E CA -0.101 56.213 56.400 -0.143 0.000 0.889 978 E CB 0.583 30.223 29.700 -0.099 0.000 0.984 978 E HN 0.341 nan 8.360 nan 0.000 0.425 979 H N 1.676 120.704 119.070 -0.070 0.000 2.533 979 H HA 0.218 4.773 4.556 -0.001 0.000 0.343 979 H C 0.604 175.927 175.328 -0.008 0.000 1.160 979 H CA -0.504 55.532 56.048 -0.021 0.000 1.218 979 H CB 1.474 31.230 29.762 -0.010 0.000 1.566 979 H HN 0.422 nan 8.280 nan 0.000 0.522 980 R N 0.359 120.907 120.500 0.080 0.000 2.280 980 R HA -0.091 4.249 4.340 -0.000 0.000 0.207 980 R C 0.737 177.069 176.300 0.054 0.000 1.043 980 R CA 1.161 57.290 56.100 0.048 0.000 1.006 980 R CB 0.116 30.441 30.300 0.040 0.000 0.885 980 R HN 0.591 nan 8.270 nan 0.000 0.467 981 D N -1.213 119.239 120.400 0.087 0.000 2.339 981 D HA 0.046 4.686 4.640 -0.000 0.000 0.217 981 D C 1.035 177.384 176.300 0.082 0.000 1.050 981 D CA 0.609 54.648 54.000 0.065 0.000 0.856 981 D CB 0.097 40.945 40.800 0.080 0.000 0.922 981 D HN 0.138 nan 8.370 nan 0.000 0.518 982 G N -0.039 108.806 108.800 0.075 0.000 2.168 982 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.257 982 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.257 982 G C 1.137 176.077 174.900 0.067 0.000 0.997 982 G CA 0.504 45.640 45.100 0.059 0.000 0.708 982 G HN 1.403 nan 8.290 nan 0.000 0.520 983 G N -1.836 107.011 108.800 0.077 0.000 2.159 983 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.227 983 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.227 983 G C 0.837 175.779 174.900 0.070 0.000 0.986 983 G CA 1.361 46.496 45.100 0.059 0.000 0.651 983 G HN 1.167 nan 8.290 nan 0.000 0.523 984 H N 0.548 119.618 119.070 -0.000 0.000 2.265 984 H HA -0.112 4.444 4.556 -0.000 0.000 0.295 984 H C 2.752 178.062 175.328 -0.030 0.000 1.084 984 H CA 2.831 58.872 56.048 -0.012 0.000 1.261 984 H CB -0.133 29.622 29.762 -0.011 0.000 1.360 984 H HN 0.668 nan 8.280 nan 0.000 0.487 985 A N -0.479 122.359 122.820 0.031 0.000 1.898 985 A HA 0.026 4.346 4.320 -0.000 0.000 0.214 985 A C 2.529 180.065 177.584 -0.080 0.000 1.183 985 A CA 1.423 53.421 52.037 -0.065 0.000 0.622 985 A CB -0.567 18.370 19.000 -0.104 0.000 0.824 985 A HN 0.555 nan 8.150 nan 0.000 0.444 986 G N -2.287 106.488 108.800 -0.041 0.000 3.079 986 G HA2 0.489 4.449 3.960 -0.000 0.000 0.233 986 G HA3 0.489 4.449 3.960 -0.000 0.000 0.233 986 G C 0.705 175.702 174.900 0.161 0.000 1.062 986 G CA 0.585 45.710 45.100 0.041 0.000 0.809 986 G HN 1.659 nan 8.290 nan 0.000 0.535 987 G N -0.272 108.602 108.800 0.123 0.000 2.612 987 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.686 987 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.686 987 G C -0.700 174.357 174.900 0.262 0.000 1.274 987 G CA -0.714 44.477 45.100 0.151 0.000 0.849 987 G HN 0.481 nan 8.290 nan 0.000 0.595 988 I N 1.429 122.148 120.570 0.247 0.000 2.312 988 I HA 0.675 4.845 4.170 -0.000 0.000 0.291 988 I C 0.375 176.732 176.117 0.400 0.000 1.031 988 I CA -0.218 61.202 61.300 0.199 0.000 1.293 988 I CB 0.304 38.409 38.000 0.176 0.000 1.403 988 I HN 0.717 nan 8.210 nan 0.000 0.484 989 F N 4.242 124.253 119.950 0.101 0.000 2.769 989 F HA 0.451 4.978 4.527 -0.000 0.000 0.313 989 F C -0.537 175.234 175.800 -0.047 0.000 1.146 989 F CA -0.988 57.044 58.000 0.053 0.000 0.934 989 F CB 0.854 39.896 39.000 0.071 0.000 1.283 989 F HN 0.193 nan 8.300 nan 0.000 0.443 990 N N 0.397 119.107 118.700 0.018 0.000 2.257 990 N HA 0.122 4.862 4.740 -0.000 0.000 0.200 990 N C -0.545 174.939 175.510 -0.043 0.000 1.163 990 N CA 0.044 53.039 53.050 -0.092 0.000 0.891 990 N CB 0.888 39.338 38.487 -0.061 0.000 1.067 990 N HN 0.753 nan 8.380 nan 0.000 0.497 991 R N -0.516 120.006 120.500 0.038 0.000 2.734 991 R HA 0.358 4.698 4.340 -0.000 0.000 0.271 991 R C -1.629 174.585 176.300 -0.143 0.000 1.021 991 R CA -0.561 55.481 56.100 -0.096 0.000 0.893 991 R CB 0.711 31.005 30.300 -0.010 0.000 1.244 991 R HN -0.221 nan 8.270 nan 0.000 0.464 992 Y N -0.186 120.145 120.300 0.051 0.000 2.496 992 Y HA 0.378 4.927 4.550 -0.001 0.000 0.331 992 Y C 0.101 176.021 175.900 0.033 0.000 1.140 992 Y CA -1.046 57.054 58.100 0.000 0.000 1.166 992 Y CB 1.415 39.798 38.460 -0.128 0.000 1.249 992 Y HN 0.676 nan 8.280 nan 0.000 0.479 993 N N 1.705 120.548 118.700 0.237 0.000 2.546 993 N HA 0.259 4.999 4.740 -0.000 0.000 0.238 993 N C -1.519 174.076 175.510 0.142 0.000 0.984 993 N CA -0.271 52.868 53.050 0.148 0.000 0.935 993 N CB 0.220 38.767 38.487 0.100 0.000 1.122 993 N HN 0.432 nan 8.380 nan 0.000 0.510 994 I N 4.673 125.319 120.570 0.126 0.000 2.517 994 I HA 0.025 4.194 4.170 -0.000 0.000 0.285 994 I C 1.185 177.376 176.117 0.122 0.000 1.106 994 I CA 0.168 61.528 61.300 0.100 0.000 1.402 994 I CB 0.524 38.547 38.000 0.038 0.000 1.399 994 I HN 0.659 nan 8.210 nan 0.000 0.535 995 L N 5.244 126.502 121.223 0.058 0.000 2.357 995 L HA 0.218 4.558 4.340 -0.000 0.000 0.211 995 L C 0.878 177.804 176.870 0.092 0.000 1.075 995 L CA 0.530 55.377 54.840 0.012 0.000 0.830 995 L CB 0.109 42.055 42.059 -0.189 0.000 0.996 995 L HN 0.572 nan 8.230 nan 0.000 0.467 996 K N 0.474 120.946 120.400 0.121 0.000 2.583 996 K HA 0.444 4.763 4.320 -0.000 0.000 0.260 996 K C -1.864 174.801 176.600 0.109 0.000 0.931 996 K CA -0.454 55.941 56.287 0.179 0.000 0.849 996 K CB 2.130 34.692 32.500 0.103 0.000 1.347 996 K HN -0.123 nan 8.250 nan 0.000 0.425 997 I N 3.458 124.122 120.570 0.155 0.000 2.410 997 I HA 0.293 4.463 4.170 -0.000 0.000 0.286 997 I C -0.665 175.539 176.117 0.146 0.000 1.009 997 I CA -0.665 60.639 61.300 0.007 0.000 1.111 997 I CB 2.036 39.821 38.000 -0.358 0.000 1.262 997 I HN 0.428 nan 8.210 nan 0.000 0.443 998 Q N 4.786 124.666 119.800 0.132 0.000 2.333 998 Q HA 0.407 4.747 4.340 -0.000 0.000 0.267 998 Q C -0.823 175.243 176.000 0.111 0.000 1.012 998 Q CA -1.034 54.839 55.803 0.116 0.000 0.824 998 Q CB 3.090 31.869 28.738 0.069 0.000 1.290 998 Q HN 0.332 nan 8.270 nan 0.000 0.449 999 K N 1.550 121.988 120.400 0.063 0.000 2.312 999 K HA 0.242 4.561 4.320 -0.000 0.000 0.287 999 K C -1.071 175.482 176.600 -0.078 0.000 1.062 999 K CA -0.226 56.028 56.287 -0.054 0.000 0.934 999 K CB 0.691 33.155 32.500 -0.060 0.000 1.027 999 K HN 0.315 nan 8.250 nan 0.000 0.478 1000 V N 5.452 125.288 119.914 -0.130 0.000 2.385 1000 V HA 0.196 4.316 4.120 -0.000 0.000 0.269 1000 V C -0.447 175.613 176.094 -0.056 0.000 1.043 1000 V CA -0.819 61.403 62.300 -0.131 0.000 0.906 1000 V CB 0.537 32.216 31.823 -0.240 0.000 0.995 1000 V HN 0.830 nan 8.190 nan 0.000 0.467 1001 C N 5.008 124.295 119.300 -0.022 0.000 2.345 1001 C HA 0.630 5.090 4.460 -0.000 0.000 0.323 1001 C C 0.192 175.228 174.990 0.078 0.000 1.276 1001 C CA -0.809 58.228 59.018 0.033 0.000 1.543 1001 C CB 0.372 28.097 27.740 -0.025 0.000 2.211 1001 C HN 0.889 nan 8.230 nan 0.000 0.493 1002 N N 2.069 120.882 118.700 0.189 0.000 2.747 1002 N HA 0.106 4.846 4.740 -0.000 0.000 0.262 1002 N C 0.325 175.990 175.510 0.258 0.000 1.261 1002 N CA -0.245 52.920 53.050 0.191 0.000 0.809 1002 N CB 0.974 39.563 38.487 0.170 0.000 1.450 1002 N HN 0.762 nan 8.380 nan 0.000 0.560 1003 K N 1.974 122.475 120.400 0.168 0.000 2.063 1003 K HA -0.111 4.208 4.320 -0.000 0.000 0.208 1003 K C 1.622 178.343 176.600 0.202 0.000 1.048 1003 K CA 1.149 57.544 56.287 0.179 0.000 0.928 1003 K CB 0.269 32.833 32.500 0.107 0.000 0.713 1003 K HN 0.390 nan 8.250 nan 0.000 0.442 1004 K N 0.769 121.265 120.400 0.160 0.000 2.002 1004 K HA -0.130 4.190 4.320 -0.000 0.000 0.209 1004 K C 2.110 178.815 176.600 0.176 0.000 1.048 1004 K CA 1.307 57.674 56.287 0.133 0.000 0.930 1004 K CB -0.124 32.436 32.500 0.101 0.000 0.714 1004 K HN 0.184 nan 8.250 nan 0.000 0.438 1005 L N -0.028 121.344 121.223 0.248 0.000 2.201 1005 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 1005 L C 2.418 179.559 176.870 0.452 0.000 1.105 1005 L CA 0.833 55.872 54.840 0.332 0.000 0.775 1005 L CB -0.429 41.829 42.059 0.331 0.000 0.913 1005 L HN 0.515 nan 8.230 nan 0.000 0.440 1006 W N 1.521 122.932 121.300 0.185 0.000 2.407 1006 W HA -0.163 4.497 4.660 0.001 0.000 0.305 1006 W C 2.011 178.538 176.519 0.013 0.000 1.196 1006 W CA 1.277 58.561 57.345 -0.100 0.000 1.311 1006 W CB 0.076 29.382 29.460 -0.257 0.000 1.135 1006 W HN 0.182 nan 8.180 nan 0.000 0.514 1007 E N 0.089 120.295 120.200 0.010 0.000 2.153 1007 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 1007 E C 2.247 178.800 176.600 -0.078 0.000 0.988 1007 E CA 1.056 57.407 56.400 -0.083 0.000 0.811 1007 E CB -0.351 29.357 29.700 0.015 0.000 0.746 1007 E HN 0.227 nan 8.360 nan 0.000 0.466 1008 R N 0.121 120.628 120.500 0.011 0.000 2.073 1008 R HA -0.199 4.141 4.340 -0.000 0.000 0.234 1008 R C 2.282 178.602 176.300 0.034 0.000 1.134 1008 R CA 1.503 57.634 56.100 0.053 0.000 0.952 1008 R CB -0.295 30.075 30.300 0.117 0.000 0.850 1008 R HN 0.246 nan 8.270 nan 0.000 0.433 1009 Y N 1.334 121.558 120.300 -0.126 0.000 2.109 1009 Y HA -0.229 4.321 4.550 0.000 0.000 0.285 1009 Y C 2.566 178.241 175.900 -0.374 0.000 1.131 1009 Y CA 2.498 60.466 58.100 -0.220 0.000 1.121 1009 Y CB -0.631 37.693 38.460 -0.228 0.000 0.987 1009 Y HN 0.242 nan 8.280 nan 0.000 0.495 1010 T N -1.970 112.199 114.554 -0.641 0.000 2.803 1010 T HA -0.306 4.044 4.350 -0.000 0.000 0.269 1010 T C 1.945 176.403 174.700 -0.403 0.000 1.052 1010 T CA 1.898 63.604 62.100 -0.657 0.000 1.136 1010 T CB -0.955 67.508 68.868 -0.674 0.000 0.864 1010 T HN 0.677 nan 8.240 nan 0.000 0.467 1011 H N 1.111 119.975 119.070 -0.344 0.000 2.333 1011 H HA 0.059 4.615 4.556 -0.001 0.000 0.302 1011 H C 2.647 177.827 175.328 -0.247 0.000 1.075 1011 H CA 1.647 57.555 56.048 -0.234 0.000 1.348 1011 H CB -0.027 29.644 29.762 -0.152 0.000 1.393 1011 H HN 0.261 nan 8.280 nan 0.000 0.509 1012 R N 1.257 121.586 120.500 -0.285 0.000 2.092 1012 R HA -0.059 4.281 4.340 -0.000 0.000 0.231 1012 R C 2.633 178.676 176.300 -0.428 0.000 1.119 1012 R CA 1.132 57.041 56.100 -0.318 0.000 0.970 1012 R CB -0.539 29.640 30.300 -0.201 0.000 0.864 1012 R HN 0.236 nan 8.270 nan 0.000 0.440 1013 R N 0.429 120.579 120.500 -0.583 0.000 2.081 1013 R HA -0.137 4.202 4.340 -0.000 0.000 0.235 1013 R C 1.919 177.959 176.300 -0.435 0.000 1.131 1013 R CA 1.913 57.644 56.100 -0.616 0.000 0.960 1013 R CB -0.203 29.594 30.300 -0.839 0.000 0.856 1013 R HN 0.173 nan 8.270 nan 0.000 0.436 1014 K N 0.378 120.544 120.400 -0.390 0.000 2.148 1014 K HA -0.134 4.186 4.320 -0.000 0.000 0.204 1014 K C 1.799 178.218 176.600 -0.301 0.000 1.050 1014 K CA 1.437 57.540 56.287 -0.306 0.000 0.942 1014 K CB 0.116 32.456 32.500 -0.266 0.000 0.724 1014 K HN 0.303 nan 8.250 nan 0.000 0.446 1015 E N -0.134 119.857 120.200 -0.350 0.000 2.047 1015 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 1015 E C 1.979 178.424 176.600 -0.257 0.000 0.987 1015 E CA 1.293 57.521 56.400 -0.288 0.000 0.799 1015 E CB 0.076 29.604 29.700 -0.287 0.000 0.752 1015 E HN 0.070 nan 8.360 nan 0.000 0.449 1016 V N 0.914 120.631 119.914 -0.329 0.000 2.358 1016 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 1016 V C 2.433 178.240 176.094 -0.480 0.000 1.047 1016 V CA 1.801 63.792 62.300 -0.515 0.000 1.035 1016 V CB -0.344 31.127 31.823 -0.587 0.000 0.658 1016 V HN 0.234 nan 8.190 nan 0.000 0.452 1017 S N -0.770 114.715 115.700 -0.360 0.000 2.382 1017 S HA -0.242 4.228 4.470 -0.000 0.000 0.228 1017 S C 1.996 176.467 174.600 -0.215 0.000 1.027 1017 S CA 1.982 60.021 58.200 -0.268 0.000 0.991 1017 S CB -0.146 62.922 63.200 -0.221 0.000 0.823 1017 S HN 0.691 nan 8.310 nan 0.000 0.469 1018 E N 0.395 120.468 120.200 -0.210 0.000 2.047 1018 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 1018 E C 2.109 178.574 176.600 -0.225 0.000 0.987 1018 E CA 1.261 57.556 56.400 -0.176 0.000 0.799 1018 E CB -0.043 29.567 29.700 -0.150 0.000 0.752 1018 E HN 0.592 nan 8.360 nan 0.000 0.449 1019 E N 0.072 120.139 120.200 -0.222 0.000 2.204 1019 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 1019 E C 0.918 177.304 176.600 -0.357 0.000 0.989 1019 E CA 0.630 56.907 56.400 -0.205 0.000 0.824 1019 E CB 0.046 29.753 29.700 0.011 0.000 0.756 1019 E HN 0.022 nan 8.360 nan 0.000 0.477 1020 N N -0.016 118.489 118.700 -0.325 0.000 2.376 1020 N HA -0.033 4.707 4.740 -0.000 0.000 0.249 1020 N C -1.196 174.228 175.510 -0.144 0.000 1.140 1020 N CA -0.035 52.880 53.050 -0.224 0.000 0.870 1020 N CB -0.137 38.288 38.487 -0.102 0.000 1.124 1020 N HN 0.121 nan 8.380 nan 0.000 0.505 1021 H N 0.098 119.167 119.070 -0.003 0.000 2.672 1021 H HA -0.194 4.361 4.556 -0.000 0.000 0.325 1021 H C -0.220 175.111 175.328 0.005 0.000 1.158 1021 H CA 0.746 56.792 56.048 -0.002 0.000 1.134 1021 H CB -1.841 27.923 29.762 0.003 0.000 1.553 1021 H HN 0.330 nan 8.280 nan 0.000 0.419 1022 N N -0.652 118.056 118.700 0.013 0.000 2.776 1022 N HA -0.202 4.538 4.740 -0.000 0.000 0.250 1022 N C -0.344 175.207 175.510 0.069 0.000 1.112 1022 N CA 1.467 54.523 53.050 0.010 0.000 0.733 1022 N CB -1.366 37.131 38.487 0.017 0.000 1.097 1022 N HN 0.881 nan 8.380 nan 0.000 0.558 1023 H N -0.932 118.094 119.070 -0.073 0.000 2.860 1023 H HA 0.545 5.101 4.556 -0.001 0.000 0.312 1023 H C 0.794 176.044 175.328 -0.129 0.000 0.995 1023 H CA 0.211 56.215 56.048 -0.074 0.000 1.311 1023 H CB 0.854 30.599 29.762 -0.029 0.000 1.478 1023 H HN 0.166 nan 8.280 nan 0.000 0.508 1024 A N 4.019 126.635 122.820 -0.340 0.000 2.016 1024 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 1024 A C 1.128 178.398 177.584 -0.523 0.000 1.162 1024 A CA 0.731 52.526 52.037 -0.402 0.000 0.662 1024 A CB -0.188 18.635 19.000 -0.296 0.000 0.812 1024 A HN 0.889 nan 8.150 nan 0.000 0.450 1025 N N -0.071 118.144 118.700 -0.809 0.000 2.708 1025 N HA -0.175 4.565 4.740 -0.000 0.000 0.255 1025 N C -0.316 175.000 175.510 -0.323 0.000 1.046 1025 N CA 1.070 53.729 53.050 -0.652 0.000 0.715 1025 N CB -1.518 36.621 38.487 -0.580 0.000 0.895 1025 N HN 0.775 nan 8.380 nan 0.000 0.545 1026 E N 1.207 121.268 120.200 -0.232 0.000 2.200 1026 E HA 0.251 4.601 4.350 -0.000 0.000 0.283 1026 E C -0.226 176.271 176.600 -0.172 0.000 1.015 1026 E CA -0.501 55.794 56.400 -0.175 0.000 0.819 1026 E CB 0.521 30.165 29.700 -0.093 0.000 1.081 1026 E HN 0.207 nan 8.360 nan 0.000 0.397 1027 R N 3.596 123.948 120.500 -0.247 0.000 2.892 1027 R HA 0.457 4.797 4.340 -0.000 0.000 0.265 1027 R C -0.335 175.773 176.300 -0.320 0.000 1.025 1027 R CA -1.165 54.775 56.100 -0.268 0.000 0.982 1027 R CB 0.949 31.032 30.300 -0.361 0.000 1.185 1027 R HN 0.582 nan 8.270 nan 0.000 0.484 1028 M N 2.704 122.105 119.600 -0.331 0.000 2.063 1028 M HA 0.432 4.911 4.480 -0.000 0.000 0.348 1028 M C -0.487 175.522 176.300 -0.487 0.000 1.180 1028 M CA -0.203 54.742 55.300 -0.592 0.000 1.059 1028 M CB 0.181 32.328 32.600 -0.755 0.000 1.544 1028 M HN 0.405 nan 8.290 nan 0.000 0.447 1029 L N 2.351 123.300 121.223 -0.456 0.000 2.333 1029 L HA 0.660 5.000 4.340 -0.000 0.000 0.263 1029 L C -0.771 176.133 176.870 0.056 0.000 1.014 1029 L CA -0.807 53.973 54.840 -0.099 0.000 0.820 1029 L CB 2.021 44.078 42.059 -0.005 0.000 1.352 1029 L HN 0.354 nan 8.230 nan 0.000 0.421 1030 F N -0.459 119.783 119.950 0.486 0.000 2.379 1030 F HA 0.399 4.926 4.527 -0.001 0.000 0.332 1030 F C 0.047 176.111 175.800 0.441 0.000 1.096 1030 F CA -0.216 58.053 58.000 0.449 0.000 1.105 1030 F CB 0.861 40.025 39.000 0.273 0.000 1.189 1030 F HN 0.361 nan 8.300 nan 0.000 0.515 1031 H N 0.551 119.875 119.070 0.423 0.000 3.108 1031 H HA 0.520 5.076 4.556 -0.001 0.000 0.329 1031 H C -0.437 174.973 175.328 0.136 0.000 0.978 1031 H CA -0.581 55.560 56.048 0.155 0.000 1.413 1031 H CB 1.020 30.831 29.762 0.081 0.000 1.670 1031 H HN 0.736 nan 8.280 nan 0.000 0.512 1032 G N 2.663 111.323 108.800 -0.234 0.000 2.343 1032 G HA2 0.487 4.447 3.960 -0.000 0.000 0.319 1032 G HA3 0.487 4.447 3.960 -0.000 0.000 0.319 1032 G C -1.121 173.582 174.900 -0.328 0.000 1.126 1032 G CA -0.365 44.641 45.100 -0.158 0.000 0.889 1032 G HN 0.608 nan 8.290 nan 0.000 0.457 1033 S N 2.374 117.958 115.700 -0.193 0.000 2.556 1033 S HA 0.569 5.038 4.470 -0.000 0.000 0.280 1033 S C -2.377 172.106 174.600 -0.195 0.000 1.141 1033 S CA -0.832 57.272 58.200 -0.160 0.000 0.883 1033 S CB 2.302 65.497 63.200 -0.007 0.000 1.103 1033 S HN 0.246 nan 8.310 nan 0.000 0.453 1034 P HA 0.165 nan 4.420 nan 0.000 0.237 1034 P C 0.345 177.365 177.300 -0.468 0.000 1.178 1034 P CA 0.601 63.418 63.100 -0.471 0.000 0.766 1034 P CB -0.338 31.021 31.700 -0.568 0.000 0.876 1035 F N -1.785 118.222 119.950 0.096 0.000 2.668 1035 F HA 0.163 4.689 4.527 -0.000 0.000 0.297 1035 F C 1.980 177.809 175.800 0.047 0.000 1.124 1035 F CA -0.381 57.696 58.000 0.130 0.000 1.353 1035 F CB -1.057 38.121 39.000 0.297 0.000 0.992 1035 F HN -0.313 nan 8.300 nan 0.000 0.524 1036 V N 1.392 121.358 119.914 0.086 0.000 2.469 1036 V HA -0.345 3.775 4.120 -0.000 0.000 0.251 1036 V C 1.674 177.763 176.094 -0.009 0.000 1.064 1036 V CA 2.394 64.707 62.300 0.022 0.000 1.066 1036 V CB -0.649 31.182 31.823 0.013 0.000 0.667 1036 V HN 0.477 nan 8.190 nan 0.000 0.461 1037 N N 1.101 119.833 118.700 0.054 0.000 2.250 1037 N HA -0.018 4.722 4.740 -0.000 0.000 0.181 1037 N C 1.747 177.351 175.510 0.157 0.000 1.017 1037 N CA 1.247 54.355 53.050 0.096 0.000 0.866 1037 N CB -0.554 38.007 38.487 0.122 0.000 0.985 1037 N HN 0.425 nan 8.380 nan 0.000 0.429 1038 A N 1.027 123.946 122.820 0.166 0.000 1.897 1038 A HA 0.054 4.373 4.320 -0.000 0.000 0.215 1038 A C 2.157 179.778 177.584 0.062 0.000 1.181 1038 A CA 0.777 52.928 52.037 0.190 0.000 0.620 1038 A CB -0.725 18.461 19.000 0.310 0.000 0.821 1038 A HN 0.235 nan 8.150 nan 0.000 0.443 1039 I N 0.580 121.069 120.570 -0.135 0.000 2.226 1039 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 1039 I C 2.435 178.302 176.117 -0.417 0.000 1.100 1039 I CA 1.693 62.707 61.300 -0.477 0.000 1.374 1039 I CB -0.396 37.115 38.000 -0.814 0.000 1.057 1039 I HN 0.560 nan 8.210 nan 0.000 0.413 1040 I N -1.628 118.730 120.570 -0.354 0.000 2.493 1040 I HA -0.220 3.950 4.170 -0.000 0.000 0.254 1040 I C 2.104 177.958 176.117 -0.439 0.000 1.160 1040 I CA 1.729 62.771 61.300 -0.430 0.000 1.445 1040 I CB -0.635 37.100 38.000 -0.442 0.000 1.086 1040 I HN 0.215 nan 8.210 nan 0.000 0.433 1041 H N 0.811 119.830 119.070 -0.085 0.000 2.406 1041 H HA 0.233 4.789 4.556 -0.001 0.000 0.304 1041 H C 1.575 176.890 175.328 -0.021 0.000 1.042 1041 H CA 0.556 56.581 56.048 -0.037 0.000 1.360 1041 H CB 0.311 30.066 29.762 -0.011 0.000 1.448 1041 H HN 0.086 nan 8.280 nan 0.000 0.553 1042 K N 0.332 120.786 120.400 0.090 0.000 2.354 1042 K HA 0.227 4.546 4.320 -0.000 0.000 0.194 1042 K C 0.547 177.171 176.600 0.041 0.000 1.038 1042 K CA 0.655 56.988 56.287 0.076 0.000 1.052 1042 K CB 1.423 33.983 32.500 0.100 0.000 0.861 1042 K HN 0.431 nan 8.250 nan 0.000 0.535 1043 G N 1.570 110.329 108.800 -0.068 0.000 2.760 1043 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.246 1043 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.246 1043 G C -0.539 174.273 174.900 -0.146 0.000 1.359 1043 G CA -0.825 44.191 45.100 -0.139 0.000 0.861 1043 G HN 0.064 nan 8.290 nan 0.000 0.541 1044 F N 1.845 121.796 119.950 0.002 0.000 2.418 1044 F HA 0.545 5.072 4.527 -0.001 0.000 0.341 1044 F C 0.990 176.924 175.800 0.225 0.000 1.120 1044 F CA 1.150 59.186 58.000 0.061 0.000 1.232 1044 F CB 1.418 40.434 39.000 0.027 0.000 1.175 1044 F HN 0.943 nan 8.300 nan 0.000 0.569 1045 D N -1.766 118.963 120.400 0.548 0.000 2.755 1045 D HA 0.095 4.735 4.640 -0.000 0.000 0.277 1045 D C 0.223 176.629 176.300 0.176 0.000 1.261 1045 D CA -0.702 53.465 54.000 0.277 0.000 0.759 1045 D CB 0.263 41.161 40.800 0.164 0.000 1.279 1045 D HN 0.547 nan 8.370 nan 0.000 0.420 1046 E N 0.628 120.884 120.200 0.093 0.000 2.271 1046 E HA -0.393 3.957 4.350 -0.000 0.000 0.209 1046 E C 0.871 177.442 176.600 -0.049 0.000 1.046 1046 E CA 1.398 57.826 56.400 0.047 0.000 0.840 1046 E CB -0.499 29.218 29.700 0.029 0.000 0.738 1046 E HN 0.609 nan 8.360 nan 0.000 0.470 1047 R N 0.334 120.708 120.500 -0.211 0.000 2.788 1047 R HA 0.137 4.476 4.340 -0.000 0.000 0.264 1047 R C -0.147 175.698 176.300 -0.758 0.000 1.267 1047 R CA 0.347 56.200 56.100 -0.412 0.000 1.213 1047 R CB -0.322 29.729 30.300 -0.415 0.000 1.256 1047 R HN 0.399 nan 8.270 nan 0.000 0.556 1048 H N -0.949 118.070 119.070 -0.084 0.000 3.650 1048 H HA 0.280 4.836 4.556 -0.000 0.000 0.260 1048 H C -0.107 175.316 175.328 0.159 0.000 1.194 1048 H CA 0.022 56.080 56.048 0.018 0.000 1.135 1048 H CB 1.167 31.033 29.762 0.173 0.000 1.612 1048 H HN 0.369 nan 8.280 nan 0.000 0.703 1049 A N 1.199 124.146 122.820 0.212 0.000 2.347 1049 A HA 0.097 4.417 4.320 -0.000 0.000 0.287 1049 A C -0.688 177.070 177.584 0.290 0.000 1.199 1049 A CA -0.164 52.029 52.037 0.259 0.000 0.851 1049 A CB -0.568 18.553 19.000 0.203 0.000 1.118 1049 A HN 0.612 nan 8.150 nan 0.000 0.525 1050 Y N 5.350 125.761 120.300 0.186 0.000 2.644 1050 Y HA 0.054 4.604 4.550 -0.000 0.000 0.354 1050 Y C 0.754 176.717 175.900 0.104 0.000 1.166 1050 Y CA -1.040 57.113 58.100 0.088 0.000 1.591 1050 Y CB 0.095 38.480 38.460 -0.125 0.000 1.346 1050 Y HN 0.671 nan 8.280 nan 0.000 0.497 1051 I N 4.621 125.311 120.570 0.200 0.000 2.113 1051 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 1051 I C 2.173 178.251 176.117 -0.066 0.000 1.064 1051 I CA 1.806 63.151 61.300 0.075 0.000 1.320 1051 I CB -1.408 36.642 38.000 0.085 0.000 1.028 1051 I HN 0.759 nan 8.210 nan 0.000 0.406 1052 G N 0.630 109.308 108.800 -0.202 0.000 3.678 1052 G HA2 0.379 4.339 3.960 -0.000 0.000 0.287 1052 G HA3 0.379 4.339 3.960 -0.000 0.000 0.287 1052 G C 0.715 175.166 174.900 -0.748 0.000 1.280 1052 G CA 0.114 45.019 45.100 -0.324 0.000 1.118 1052 G HN 0.497 nan 8.290 nan 0.000 0.563 1053 G N -0.644 107.595 108.800 -0.934 0.000 2.527 1053 G HA2 0.303 4.263 3.960 -0.000 0.000 0.248 1053 G HA3 0.303 4.263 3.960 -0.000 0.000 0.248 1053 G C 1.094 175.804 174.900 -0.316 0.000 1.231 1053 G CA -0.607 43.916 45.100 -0.962 0.000 0.838 1053 G HN 0.193 nan 8.290 nan 0.000 0.570 1054 M N 0.396 119.834 119.600 -0.269 0.000 2.213 1054 M HA 0.022 4.501 4.480 -0.000 0.000 0.263 1054 M C 0.563 176.560 176.300 -0.505 0.000 1.062 1054 M CA 1.451 56.492 55.300 -0.433 0.000 1.105 1054 M CB -0.055 32.117 32.600 -0.715 0.000 1.385 1054 M HN 0.515 nan 8.290 nan 0.000 0.417 1055 F N 0.167 120.286 119.950 0.282 0.000 2.908 1055 F HA 0.499 5.026 4.527 -0.001 0.000 0.328 1055 F C 0.796 176.724 175.800 0.214 0.000 1.211 1055 F CA -0.222 57.892 58.000 0.191 0.000 1.291 1055 F CB -0.090 38.972 39.000 0.102 0.000 0.962 1055 F HN 0.163 nan 8.300 nan 0.000 0.505 1056 G N 0.579 109.565 108.800 0.310 0.000 2.603 1056 G HA2 0.221 4.181 3.960 -0.000 0.000 0.686 1056 G HA3 0.221 4.181 3.960 -0.000 0.000 0.686 1056 G C -0.491 174.629 174.900 0.367 0.000 1.286 1056 G CA -0.684 44.608 45.100 0.320 0.000 0.871 1056 G HN 0.576 nan 8.290 nan 0.000 0.568 1057 A N 0.637 123.654 122.820 0.327 0.000 3.168 1057 A HA 0.750 5.069 4.320 -0.000 0.000 0.260 1057 A C 1.128 178.931 177.584 0.364 0.000 1.598 1057 A CA 1.336 53.543 52.037 0.284 0.000 1.285 1057 A CB -0.626 18.471 19.000 0.162 0.000 1.149 1057 A HN 2.197 nan 8.150 nan 0.000 0.630 1058 G N -0.342 108.666 108.800 0.347 0.000 3.107 1058 G HA2 0.584 4.543 3.960 -0.000 0.000 0.232 1058 G HA3 0.584 4.543 3.960 -0.000 0.000 0.232 1058 G C -0.534 174.483 174.900 0.194 0.000 1.339 1058 G CA -0.838 44.311 45.100 0.081 0.000 1.033 1058 G HN 0.325 nan 8.290 nan 0.000 0.567 1059 I N 0.669 121.266 120.570 0.046 0.000 2.304 1059 I HA 0.250 4.420 4.170 -0.000 0.000 0.291 1059 I C -0.965 175.208 176.117 0.093 0.000 1.018 1059 I CA -0.349 61.043 61.300 0.154 0.000 1.260 1059 I CB 0.892 38.951 38.000 0.100 0.000 1.390 1059 I HN 0.288 nan 8.210 nan 0.000 0.475 1060 Y N 5.954 126.250 120.300 -0.006 0.000 2.308 1060 Y HA 0.494 5.043 4.550 -0.001 0.000 0.329 1060 Y C -0.308 175.463 175.900 -0.216 0.000 1.111 1060 Y CA -0.183 57.920 58.100 0.005 0.000 1.179 1060 Y CB 1.012 39.476 38.460 0.006 0.000 1.201 1060 Y HN 0.346 nan 8.280 nan 0.000 0.483 1061 F N 1.210 121.313 119.950 0.254 0.000 2.588 1061 F HA 0.761 5.287 4.527 -0.001 0.000 0.310 1061 F C -0.277 175.703 175.800 0.300 0.000 1.082 1061 F CA -0.992 57.175 58.000 0.278 0.000 0.929 1061 F CB 1.859 40.962 39.000 0.171 0.000 1.254 1061 F HN 0.445 nan 8.300 nan 0.000 0.455 1062 A N 1.481 124.605 122.820 0.507 0.000 2.374 1062 A HA 0.609 4.928 4.320 -0.000 0.000 0.317 1062 A C 0.170 178.087 177.584 0.556 0.000 1.094 1062 A CA -0.490 51.819 52.037 0.453 0.000 0.765 1062 A CB 1.372 20.588 19.000 0.359 0.000 1.268 1062 A HN 0.912 nan 8.150 nan 0.000 0.438 1063 E N 0.603 121.087 120.200 0.474 0.000 2.250 1063 E HA -0.032 4.318 4.350 -0.000 0.000 0.192 1063 E C -0.144 176.734 176.600 0.464 0.000 0.986 1063 E CA 0.315 57.002 56.400 0.479 0.000 0.849 1063 E CB 0.086 30.005 29.700 0.365 0.000 0.797 1063 E HN 0.757 nan 8.360 nan 0.000 0.482 1064 N N 0.668 119.559 118.700 0.319 0.000 2.406 1064 N HA -0.013 4.726 4.740 -0.000 0.000 0.251 1064 N C 0.869 176.411 175.510 0.054 0.000 1.069 1064 N CA -0.265 52.897 53.050 0.186 0.000 0.947 1064 N CB 1.187 39.786 38.487 0.186 0.000 1.111 1064 N HN 0.006 nan 8.380 nan 0.000 0.497 1065 S N 1.006 116.524 115.700 -0.303 0.000 2.399 1065 S HA -0.220 4.250 4.470 -0.000 0.000 0.231 1065 S C 1.944 176.480 174.600 -0.108 0.000 1.022 1065 S CA 1.443 59.194 58.200 -0.749 0.000 0.983 1065 S CB -0.341 62.222 63.200 -1.063 0.000 0.803 1065 S HN 0.594 nan 8.310 nan 0.000 0.480 1066 S N 2.055 117.868 115.700 0.189 0.000 2.402 1066 S HA -0.028 4.442 4.470 -0.000 0.000 0.229 1066 S C 1.773 176.509 174.600 0.228 0.000 1.021 1066 S CA 1.118 59.547 58.200 0.381 0.000 0.974 1066 S CB -0.486 62.975 63.200 0.434 0.000 0.800 1066 S HN 0.501 nan 8.310 nan 0.000 0.484 1067 K N 2.114 122.703 120.400 0.314 0.000 2.026 1067 K HA 0.095 4.414 4.320 -0.000 0.000 0.208 1067 K C 2.201 178.960 176.600 0.266 0.000 1.048 1067 K CA 1.964 58.455 56.287 0.340 0.000 0.929 1067 K CB -1.152 31.573 32.500 0.374 0.000 0.713 1067 K HN 0.334 nan 8.250 nan 0.000 0.439 1068 S N 0.706 116.524 115.700 0.198 0.000 2.399 1068 S HA -0.139 4.331 4.470 -0.000 0.000 0.231 1068 S C 1.674 176.349 174.600 0.125 0.000 1.022 1068 S CA 1.440 59.735 58.200 0.159 0.000 0.983 1068 S CB -0.597 62.683 63.200 0.133 0.000 0.803 1068 S HN 0.585 nan 8.310 nan 0.000 0.480 1069 N N 1.332 120.081 118.700 0.082 0.000 2.364 1069 N HA -0.109 4.631 4.740 -0.000 0.000 0.183 1069 N C 1.577 177.084 175.510 -0.006 0.000 1.022 1069 N CA 0.899 53.987 53.050 0.062 0.000 0.883 1069 N CB -0.137 38.449 38.487 0.166 0.000 0.965 1069 N HN 0.451 nan 8.380 nan 0.000 0.438 1070 Q N -1.502 118.286 119.800 -0.020 0.000 2.436 1070 Q HA -0.078 4.262 4.340 -0.000 0.000 0.209 1070 Q C 0.418 176.188 176.000 -0.383 0.000 0.965 1070 Q CA 0.815 56.496 55.803 -0.202 0.000 0.910 1070 Q CB 0.122 28.689 28.738 -0.285 0.000 0.980 1070 Q HN 0.641 nan 8.270 nan 0.000 0.491 1071 Y N -2.071 118.150 120.300 -0.132 0.000 2.481 1071 Y HA 0.074 4.624 4.550 -0.001 0.000 0.247 1071 Y C 1.718 177.483 175.900 -0.224 0.000 1.151 1071 Y CA -0.280 57.712 58.100 -0.181 0.000 1.238 1071 Y CB 0.724 39.051 38.460 -0.221 0.000 1.179 1071 Y HN -0.132 nan 8.280 nan 0.000 0.524 1072 V N -0.817 119.000 119.914 -0.162 0.000 2.407 1072 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 1072 V C 0.673 176.519 176.094 -0.415 0.000 1.055 1072 V CA 1.922 64.010 62.300 -0.353 0.000 1.049 1072 V CB -0.495 31.020 31.823 -0.514 0.000 0.662 1072 V HN 0.393 nan 8.190 nan 0.000 0.455 1073 Y N 0.024 120.256 120.300 -0.115 0.000 2.720 1073 Y HA 0.588 5.137 4.550 -0.001 0.000 0.277 1073 Y C 1.011 176.824 175.900 -0.146 0.000 1.144 1073 Y CA -0.175 57.846 58.100 -0.133 0.000 1.221 1073 Y CB 0.202 38.587 38.460 -0.124 0.000 1.163 1073 Y HN 0.280 nan 8.280 nan 0.000 0.537 1074 G N 0.075 108.844 108.800 -0.052 0.000 2.549 1074 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.404 1074 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.404 1074 G C -0.733 174.093 174.900 -0.124 0.000 1.292 1074 G CA -1.055 43.998 45.100 -0.080 0.000 0.935 1074 G HN 0.083 nan 8.290 nan 0.000 0.512 1075 I N 1.892 122.399 120.570 -0.106 0.000 2.556 1075 I HA 0.371 4.541 4.170 -0.000 0.000 0.284 1075 I C 1.755 177.759 176.117 -0.189 0.000 1.114 1075 I CA 1.777 62.962 61.300 -0.192 0.000 1.418 1075 I CB 0.821 38.788 38.000 -0.056 0.000 1.394 1075 I HN 2.168 nan 8.210 nan 0.000 0.552 1076 G N 4.325 112.950 108.800 -0.292 0.000 2.166 1076 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.260 1076 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.260 1076 G C 1.017 175.840 174.900 -0.129 0.000 0.986 1076 G CA 0.409 45.421 45.100 -0.146 0.000 0.683 1076 G HN 1.658 nan 8.290 nan 0.000 0.527 1077 G N -1.544 107.138 108.800 -0.196 0.000 2.148 1077 G HA2 0.245 4.205 3.960 -0.000 0.000 0.254 1077 G HA3 0.245 4.205 3.960 -0.000 0.000 0.254 1077 G C 1.839 176.719 174.900 -0.034 0.000 0.981 1077 G CA 0.528 45.568 45.100 -0.101 0.000 0.670 1077 G HN 2.662 nan 8.290 nan 0.000 0.528 1078 G N -0.612 108.154 108.800 -0.056 0.000 2.660 1078 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.321 1078 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.321 1078 G C 1.211 176.077 174.900 -0.057 0.000 1.246 1078 G CA 2.599 47.676 45.100 -0.040 0.000 1.000 1078 G HN 2.174 nan 8.290 nan 0.000 0.550 1079 T N -1.150 113.358 114.554 -0.077 0.000 3.174 1079 T HA 0.605 4.955 4.350 -0.000 0.000 0.269 1079 T C 1.726 176.328 174.700 -0.163 0.000 1.017 1079 T CA 1.152 63.191 62.100 -0.103 0.000 0.899 1079 T CB 0.212 69.030 68.868 -0.083 0.000 1.077 1079 T HN 2.720 nan 8.240 nan 0.000 0.552 1080 G N 1.533 110.219 108.800 -0.191 0.000 2.542 1080 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.235 1080 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.235 1080 G C 0.265 174.665 174.900 -0.834 0.000 1.286 1080 G CA -0.396 44.496 45.100 -0.346 0.000 0.904 1080 G HN 1.464 nan 8.290 nan 0.000 0.577 1081 C N -0.525 118.185 119.300 -0.983 0.000 2.656 1081 C HA 0.630 5.090 4.460 -0.000 0.000 0.391 1081 C C -0.183 174.512 174.990 -0.491 0.000 1.300 1081 C CA -0.285 58.081 59.018 -1.086 0.000 2.302 1081 C CB 0.908 28.307 27.740 -0.567 0.000 2.655 1081 C HN 0.675 nan 8.230 nan 0.000 0.656 1082 P HA -0.036 nan 4.420 nan 0.000 0.218 1082 P C 1.638 178.834 177.300 -0.173 0.000 1.152 1082 P CA 0.995 63.978 63.100 -0.194 0.000 0.826 1082 P CB -0.104 31.521 31.700 -0.124 0.000 0.790 1083 V N -0.810 118.997 119.914 -0.178 0.000 2.323 1083 V HA -0.183 3.937 4.120 -0.000 0.000 0.244 1083 V C 1.690 177.533 176.094 -0.419 0.000 1.041 1083 V CA 2.030 64.155 62.300 -0.291 0.000 1.025 1083 V CB -1.430 30.200 31.823 -0.321 0.000 0.656 1083 V HN 0.192 nan 8.190 nan 0.000 0.451 1084 H N -1.122 117.862 119.070 -0.143 0.000 2.827 1084 H HA 0.308 4.864 4.556 -0.001 0.000 0.269 1084 H C 0.298 175.544 175.328 -0.136 0.000 1.031 1084 H CA -0.565 55.411 56.048 -0.121 0.000 1.202 1084 H CB 0.322 30.020 29.762 -0.108 0.000 1.511 1084 H HN 0.088 nan 8.280 nan 0.000 0.517 1085 K N 1.540 121.889 120.400 -0.086 0.000 3.150 1085 K HA -0.182 4.137 4.320 -0.000 0.000 0.267 1085 K C -1.002 175.524 176.600 -0.123 0.000 1.028 1085 K CA 0.627 56.837 56.287 -0.129 0.000 0.753 1085 K CB -1.546 30.895 32.500 -0.098 0.000 1.288 1085 K HN 0.468 nan 8.250 nan 0.000 0.473 1086 D N -0.047 120.260 120.400 -0.156 0.000 2.549 1086 D HA 0.286 4.925 4.640 -0.000 0.000 0.251 1086 D C 0.886 177.068 176.300 -0.196 0.000 1.153 1086 D CA -0.664 53.242 54.000 -0.156 0.000 0.861 1086 D CB 0.831 41.550 40.800 -0.135 0.000 1.207 1086 D HN 0.033 nan 8.370 nan 0.000 0.543 1087 R N 1.400 121.801 120.500 -0.166 0.000 2.235 1087 R HA 0.006 4.346 4.340 -0.000 0.000 0.213 1087 R C 1.065 177.313 176.300 -0.086 0.000 1.059 1087 R CA 0.475 56.513 56.100 -0.103 0.000 0.997 1087 R CB 0.248 30.453 30.300 -0.159 0.000 0.884 1087 R HN 0.157 nan 8.270 nan 0.000 0.462 1088 S N -0.166 115.428 115.700 -0.177 0.000 2.602 1088 S HA 0.086 4.555 4.470 -0.000 0.000 0.240 1088 S C 0.103 174.336 174.600 -0.610 0.000 0.992 1088 S CA -0.622 57.390 58.200 -0.314 0.000 0.971 1088 S CB -0.153 62.906 63.200 -0.237 0.000 0.855 1088 S HN 0.333 nan 8.310 nan 0.000 0.481 1089 C N 1.833 120.905 119.300 -0.380 0.000 2.611 1089 C HA 0.133 4.593 4.460 -0.000 0.000 0.416 1089 C C 0.975 175.698 174.990 -0.446 0.000 1.366 1089 C CA 0.337 59.127 59.018 -0.380 0.000 1.761 1089 C CB -1.125 26.469 27.740 -0.244 0.000 2.619 1089 C HN 0.705 nan 8.230 nan 0.000 0.606 1090 Y N 3.578 123.829 120.300 -0.082 0.000 2.467 1090 Y HA 0.278 4.828 4.550 -0.000 0.000 0.250 1090 Y C 1.447 177.320 175.900 -0.045 0.000 1.155 1090 Y CA 0.008 58.081 58.100 -0.045 0.000 1.249 1090 Y CB -0.270 38.175 38.460 -0.025 0.000 1.146 1090 Y HN 0.574 nan 8.280 nan 0.000 0.524 1091 I N -1.816 118.756 120.570 0.003 0.000 2.556 1091 I HA -0.044 4.125 4.170 -0.000 0.000 0.251 1091 I C 0.629 176.772 176.117 0.044 0.000 1.105 1091 I CA 0.349 61.648 61.300 -0.003 0.000 1.436 1091 I CB -0.053 37.873 38.000 -0.124 0.000 1.139 1091 I HN -0.055 nan 8.210 nan 0.000 0.438 1092 C N 1.419 120.722 119.300 0.006 0.000 2.601 1092 C HA 0.131 4.591 4.460 -0.000 0.000 0.409 1092 C C 0.547 175.603 174.990 0.110 0.000 1.293 1092 C CA -0.395 58.648 59.018 0.041 0.000 2.101 1092 C CB -0.930 26.840 27.740 0.051 0.000 2.639 1092 C HN 0.330 nan 8.230 nan 0.000 0.592 1093 H N 2.412 121.447 119.070 -0.058 0.000 2.767 1093 H HA 0.242 4.797 4.556 -0.001 0.000 0.316 1093 H C 0.191 175.384 175.328 -0.225 0.000 1.059 1093 H CA -0.064 55.901 56.048 -0.138 0.000 1.461 1093 H CB 0.619 30.334 29.762 -0.078 0.000 1.475 1093 H HN 0.537 nan 8.280 nan 0.000 0.531 1094 R N 2.520 122.763 120.500 -0.427 0.000 2.668 1094 R HA 0.308 4.647 4.340 -0.000 0.000 0.279 1094 R C -0.443 175.511 176.300 -0.576 0.000 0.976 1094 R CA -0.754 54.949 56.100 -0.662 0.000 0.978 1094 R CB 1.650 31.287 30.300 -1.106 0.000 1.133 1094 R HN 0.614 nan 8.270 nan 0.000 0.484 1095 Q N 1.841 121.487 119.800 -0.256 0.000 2.353 1095 Q HA 0.493 4.832 4.340 -0.000 0.000 0.268 1095 Q C -1.158 174.895 176.000 0.087 0.000 1.045 1095 Q CA -0.642 55.149 55.803 -0.020 0.000 0.811 1095 Q CB 2.604 31.332 28.738 -0.016 0.000 1.305 1095 Q HN 0.343 nan 8.270 nan 0.000 0.447 1096 L N 2.668 123.998 121.223 0.179 0.000 2.388 1096 L HA 0.582 4.922 4.340 -0.000 0.000 0.264 1096 L C -1.135 175.841 176.870 0.177 0.000 0.998 1096 L CA -0.899 54.034 54.840 0.154 0.000 0.817 1096 L CB 2.031 44.130 42.059 0.067 0.000 1.338 1096 L HN 0.437 nan 8.230 nan 0.000 0.414 1097 L N 2.098 123.472 121.223 0.251 0.000 2.322 1097 L HA 0.413 4.752 4.340 -0.000 0.000 0.279 1097 L C -1.094 176.036 176.870 0.433 0.000 1.036 1097 L CA -0.446 54.573 54.840 0.299 0.000 0.807 1097 L CB 1.775 44.011 42.059 0.295 0.000 1.226 1097 L HN 0.354 nan 8.230 nan 0.000 0.433 1098 F N 2.832 122.883 119.950 0.168 0.000 2.325 1098 F HA 0.439 4.967 4.527 0.000 0.000 0.369 1098 F C -0.157 175.710 175.800 0.112 0.000 1.095 1098 F CA -1.159 56.861 58.000 0.034 0.000 1.082 1098 F CB 0.517 39.490 39.000 -0.045 0.000 1.289 1098 F HN 0.373 nan 8.300 nan 0.000 0.462 1099 C N 4.499 123.759 119.300 -0.067 0.000 2.399 1099 C HA 0.579 5.039 4.460 -0.000 0.000 0.348 1099 C C 0.343 175.118 174.990 -0.359 0.000 1.183 1099 C CA -1.085 57.870 59.018 -0.106 0.000 2.023 1099 C CB 1.648 29.459 27.740 0.118 0.000 2.361 1099 C HN 0.771 nan 8.230 nan 0.000 0.521 1100 R N 1.136 121.462 120.500 -0.290 0.000 2.204 1100 R HA 0.579 4.919 4.340 -0.000 0.000 0.341 1100 R C -1.498 174.568 176.300 -0.390 0.000 1.035 1100 R CA -0.003 55.897 56.100 -0.335 0.000 0.887 1100 R CB 0.328 30.459 30.300 -0.282 0.000 1.114 1100 R HN 0.684 nan 8.270 nan 0.000 0.473 1101 V N 3.629 123.330 119.914 -0.355 0.000 2.448 1101 V HA 0.262 4.382 4.120 -0.000 0.000 0.295 1101 V C 0.044 176.007 176.094 -0.217 0.000 1.025 1101 V CA -0.792 61.273 62.300 -0.393 0.000 0.859 1101 V CB 1.974 33.335 31.823 -0.770 0.000 0.988 1101 V HN 0.701 nan 8.190 nan 0.000 0.431 1102 T N 6.178 120.665 114.554 -0.111 0.000 2.728 1102 T HA 0.419 4.769 4.350 -0.000 0.000 0.296 1102 T C 1.062 175.633 174.700 -0.213 0.000 0.940 1102 T CA -0.069 61.915 62.100 -0.192 0.000 1.013 1102 T CB 0.575 69.274 68.868 -0.283 0.000 0.912 1102 T HN 0.477 nan 8.240 nan 0.000 0.484 1103 L N 2.815 123.902 121.223 -0.227 0.000 2.408 1103 L HA 0.261 4.601 4.340 -0.000 0.000 0.215 1103 L C 2.031 178.859 176.870 -0.070 0.000 1.081 1103 L CA 0.150 54.905 54.840 -0.141 0.000 0.840 1103 L CB -0.770 41.193 42.059 -0.160 0.000 1.002 1103 L HN 0.917 nan 8.230 nan 0.000 0.468 1104 G N 1.329 110.002 108.800 -0.213 0.000 2.634 1104 G HA2 -0.427 3.532 3.960 -0.000 0.000 0.309 1104 G HA3 -0.427 3.532 3.960 -0.000 0.000 0.309 1104 G C 0.207 175.134 174.900 0.045 0.000 1.265 1104 G CA 0.406 45.355 45.100 -0.252 0.000 0.998 1104 G HN 0.300 nan 8.290 nan 0.000 0.551 1105 K N 0.738 121.372 120.400 0.389 0.000 2.292 1105 K HA 0.511 4.831 4.320 -0.000 0.000 0.290 1105 K C -0.019 176.812 176.600 0.386 0.000 1.083 1105 K CA 0.406 56.879 56.287 0.310 0.000 0.918 1105 K CB 0.324 32.935 32.500 0.185 0.000 1.089 1105 K HN 0.441 nan 8.250 nan 0.000 0.473 1106 S N 4.122 119.998 115.700 0.294 0.000 2.480 1106 S HA 0.280 4.749 4.470 -0.000 0.000 0.286 1106 S C -1.009 173.720 174.600 0.215 0.000 1.180 1106 S CA -0.714 57.635 58.200 0.248 0.000 1.075 1106 S CB 0.228 63.523 63.200 0.157 0.000 0.996 1106 S HN 0.516 nan 8.310 nan 0.000 0.487 1107 F N 6.119 126.017 119.950 -0.087 0.000 2.438 1107 F HA 0.390 4.917 4.527 -0.001 0.000 0.360 1107 F C -0.217 175.465 175.800 -0.198 0.000 1.118 1107 F CA -0.880 56.933 58.000 -0.311 0.000 1.164 1107 F CB 0.359 39.038 39.000 -0.534 0.000 1.131 1107 F HN 0.446 nan 8.300 nan 0.000 0.527 1108 L N 6.553 127.437 121.223 -0.564 0.000 2.369 1108 L HA 0.245 4.585 4.340 -0.000 0.000 0.279 1108 L C -0.732 175.727 176.870 -0.686 0.000 1.108 1108 L CA 0.248 54.752 54.840 -0.560 0.000 0.852 1108 L CB 0.452 42.224 42.059 -0.478 0.000 1.169 1108 L HN 0.733 nan 8.230 nan 0.000 0.452 1109 Q N 4.742 124.267 119.800 -0.457 0.000 2.339 1109 Q HA 0.427 4.766 4.340 -0.000 0.000 0.268 1109 Q C -1.581 174.299 176.000 -0.199 0.000 1.027 1109 Q CA -0.243 55.468 55.803 -0.153 0.000 0.759 1109 Q CB 0.757 29.609 28.738 0.189 0.000 1.244 1109 Q HN 0.539 nan 8.270 nan 0.000 0.464 1110 F N 1.799 121.768 119.950 0.031 0.000 2.443 1110 F HA 0.426 4.952 4.527 -0.001 0.000 0.353 1110 F C 0.993 176.897 175.800 0.172 0.000 1.101 1110 F CA 0.209 58.245 58.000 0.060 0.000 1.226 1110 F CB 1.158 40.176 39.000 0.029 0.000 1.140 1110 F HN 0.634 nan 8.300 nan 0.000 0.557 1117 H N 0.176 119.078 119.070 -0.280 0.000 2.637 1117 H HA 0.585 5.141 4.556 -0.001 0.000 0.363 1117 H C 0.111 174.953 175.328 -0.811 0.000 1.131 1117 H CA -0.281 55.535 56.048 -0.388 0.000 1.183 1117 H CB 1.932 31.568 29.762 -0.210 0.000 1.637 1117 H HN 0.861 nan 8.280 nan 0.000 0.531 1118 S N 2.924 118.276 115.700 -0.579 0.000 2.585 1118 S HA 0.210 4.680 4.470 -0.000 0.000 0.273 1118 S C -2.469 171.966 174.600 -0.275 0.000 1.339 1118 S CA -1.381 56.505 58.200 -0.523 0.000 1.028 1118 S CB 0.707 63.873 63.200 -0.056 0.000 0.906 1118 S HN 0.376 nan 8.310 nan 0.000 0.528 1119 P HA 0.185 nan 4.420 nan 0.000 0.265 1119 P C -2.532 174.781 177.300 0.022 0.000 1.187 1119 P CA -0.850 62.142 63.100 -0.181 0.000 0.766 1119 P CB -0.722 30.709 31.700 -0.448 0.000 0.820 1120 P HA 0.013 nan 4.420 nan 0.000 0.256 1120 P C 0.893 178.167 177.300 -0.043 0.000 1.173 1120 P CA 1.507 64.584 63.100 -0.039 0.000 0.768 1120 P CB -0.208 31.469 31.700 -0.037 0.000 0.758 1121 G N 1.603 110.298 108.800 -0.176 0.000 2.137 1121 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.237 1121 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.237 1121 G C -0.211 174.332 174.900 -0.595 0.000 1.002 1121 G CA -0.253 44.651 45.100 -0.327 0.000 0.702 1121 G HN 0.666 nan 8.290 nan 0.000 0.515 1122 H N -2.351 116.564 119.070 -0.259 0.000 2.747 1122 H HA 0.698 5.254 4.556 -0.001 0.000 0.371 1122 H C 0.645 175.742 175.328 -0.385 0.000 1.161 1122 H CA -0.657 55.255 56.048 -0.227 0.000 1.167 1122 H CB 1.418 31.175 29.762 -0.008 0.000 1.732 1122 H HN 0.257 nan 8.280 nan 0.000 0.544 1123 H N -0.737 118.432 119.070 0.166 0.000 2.885 1123 H HA 0.282 4.838 4.556 -0.000 0.000 0.260 1123 H C -0.017 175.411 175.328 0.167 0.000 0.985 1123 H CA 0.460 56.570 56.048 0.105 0.000 1.210 1123 H CB 0.857 30.623 29.762 0.006 0.000 1.466 1123 H HN 0.516 nan 8.280 nan 0.000 0.493 1124 S N -0.714 115.166 115.700 0.300 0.000 2.643 1124 S HA 0.576 5.046 4.470 -0.000 0.000 0.270 1124 S C -1.391 173.357 174.600 0.247 0.000 1.166 1124 S CA -0.968 57.379 58.200 0.246 0.000 0.815 1124 S CB 1.714 64.988 63.200 0.123 0.000 1.139 1124 S HN -0.099 nan 8.310 nan 0.000 0.472 1125 V N 1.252 121.264 119.914 0.164 0.000 2.604 1125 V HA 0.648 4.767 4.120 -0.000 0.000 0.305 1125 V C -0.449 175.590 176.094 -0.090 0.000 1.043 1125 V CA -0.387 61.971 62.300 0.098 0.000 0.888 1125 V CB 1.992 33.908 31.823 0.155 0.000 0.995 1125 V HN 1.032 nan 8.190 nan 0.000 0.429 1126 T N 3.497 117.936 114.554 -0.192 0.000 2.749 1126 T HA 0.475 4.825 4.350 -0.000 0.000 0.287 1126 T C 0.417 174.689 174.700 -0.713 0.000 0.970 1126 T CA -0.232 61.593 62.100 -0.459 0.000 0.980 1126 T CB 1.176 69.868 68.868 -0.293 0.000 0.924 1126 T HN 0.909 nan 8.240 nan 0.000 0.456 1127 G N 3.315 111.499 108.800 -1.028 0.000 2.741 1127 G HA2 0.345 4.305 3.960 -0.000 0.000 0.336 1127 G HA3 0.345 4.305 3.960 -0.000 0.000 0.336 1127 G C -0.061 174.472 174.900 -0.612 0.000 1.022 1127 G CA -0.610 43.657 45.100 -1.387 0.000 1.193 1127 G HN 0.520 nan 8.290 nan 0.000 0.455 1128 R N 2.910 123.141 120.500 -0.448 0.000 2.202 1128 R HA 0.247 4.586 4.340 -0.000 0.000 0.334 1128 R C -2.494 173.829 176.300 0.039 0.000 1.036 1128 R CA -1.494 54.465 56.100 -0.234 0.000 0.878 1128 R CB 1.555 31.622 30.300 -0.388 0.000 1.067 1128 R HN 0.300 nan 8.270 nan 0.000 0.457 1129 P HA 0.021 nan 4.420 nan 0.000 0.271 1129 P C 0.033 177.453 177.300 0.199 0.000 1.216 1129 P CA 0.050 63.252 63.100 0.170 0.000 0.771 1129 P CB 1.115 32.892 31.700 0.129 0.000 0.864 1130 S N 0.448 116.269 115.700 0.202 0.000 2.512 1130 S HA 0.057 4.527 4.470 -0.000 0.000 0.216 1130 S C 1.256 175.897 174.600 0.067 0.000 1.006 1130 S CA 0.094 58.379 58.200 0.141 0.000 0.915 1130 S CB -0.491 62.768 63.200 0.099 0.000 0.824 1130 S HN 0.186 nan 8.310 nan 0.000 0.497 1131 V N 1.631 121.587 119.914 0.071 0.000 2.436 1131 V HA 0.201 4.321 4.120 -0.000 0.000 0.240 1131 V C 0.778 176.894 176.094 0.036 0.000 1.040 1131 V CA 0.763 63.090 62.300 0.044 0.000 1.052 1131 V CB -0.729 31.121 31.823 0.045 0.000 0.707 1131 V HN 0.464 nan 8.190 nan 0.000 0.469 1132 N N 1.221 119.946 118.700 0.042 0.000 2.414 1132 N HA 0.277 5.017 4.740 -0.000 0.000 0.256 1132 N C 0.814 176.342 175.510 0.031 0.000 1.029 1132 N CA 0.456 53.520 53.050 0.024 0.000 0.948 1132 N CB 1.518 40.010 38.487 0.009 0.000 1.102 1132 N HN 0.217 nan 8.380 nan 0.000 0.496 1133 G N 2.513 111.326 108.800 0.022 0.000 2.712 1133 G HA2 -0.017 3.942 3.960 -0.000 0.000 0.212 1133 G HA3 -0.017 3.942 3.960 -0.000 0.000 0.212 1133 G C 1.102 176.016 174.900 0.023 0.000 1.142 1133 G CA 0.260 45.377 45.100 0.028 0.000 0.789 1133 G HN 0.583 nan 8.290 nan 0.000 0.535 1134 L N 0.455 121.683 121.223 0.008 0.000 2.477 1134 L HA 0.370 4.710 4.340 -0.000 0.000 0.220 1134 L C 1.685 178.552 176.870 -0.004 0.000 1.106 1134 L CA -0.095 54.744 54.840 -0.002 0.000 0.851 1134 L CB 0.268 42.314 42.059 -0.022 0.000 0.994 1134 L HN 0.143 nan 8.230 nan 0.000 0.462 1135 A N 0.880 123.700 122.820 0.000 0.000 2.404 1135 A HA 0.455 4.775 4.320 -0.000 0.000 0.273 1135 A C 0.087 177.699 177.584 0.046 0.000 1.144 1135 A CA -0.300 51.742 52.037 0.008 0.000 0.806 1135 A CB -0.027 18.982 19.000 0.015 0.000 1.080 1135 A HN 0.144 nan 8.150 nan 0.000 0.509 1136 L N 1.664 122.926 121.223 0.065 0.000 2.490 1136 L HA 0.525 4.865 4.340 -0.000 0.000 0.245 1136 L C 1.217 178.129 176.870 0.069 0.000 1.185 1136 L CA -0.560 54.332 54.840 0.087 0.000 0.813 1136 L CB 0.508 42.646 42.059 0.132 0.000 1.233 1136 L HN 0.782 nan 8.230 nan 0.000 0.489 1137 A N 0.190 123.029 122.820 0.030 0.000 2.280 1137 A HA 0.379 4.699 4.320 -0.000 0.000 0.268 1137 A C -0.345 177.157 177.584 -0.136 0.000 1.111 1137 A CA -0.215 51.733 52.037 -0.147 0.000 0.814 1137 A CB 0.342 19.122 19.000 -0.367 0.000 1.093 1137 A HN 0.749 nan 8.150 nan 0.000 0.498 1138 E N -1.206 118.778 120.200 -0.360 0.000 2.266 1138 E HA 0.529 4.879 4.350 -0.000 0.000 0.268 1138 E C -1.948 174.310 176.600 -0.570 0.000 0.879 1138 E CA -0.194 56.088 56.400 -0.196 0.000 0.762 1138 E CB 1.871 31.626 29.700 0.091 0.000 1.199 1138 E HN 0.574 nan 8.360 nan 0.000 0.422 1139 Y N 0.136 120.444 120.300 0.013 0.000 2.446 1139 Y HA 0.497 5.046 4.550 -0.001 0.000 0.345 1139 Y C -0.410 175.410 175.900 -0.133 0.000 0.984 1139 Y CA -1.025 57.028 58.100 -0.079 0.000 1.058 1139 Y CB 1.798 40.226 38.460 -0.053 0.000 1.220 1139 Y HN 0.164 nan 8.280 nan 0.000 0.455 1140 V N 4.894 124.717 119.914 -0.152 0.000 2.483 1140 V HA 0.484 4.604 4.120 -0.000 0.000 0.297 1140 V C -0.293 175.551 176.094 -0.417 0.000 1.027 1140 V CA -0.792 61.246 62.300 -0.436 0.000 0.855 1140 V CB 1.211 32.620 31.823 -0.690 0.000 0.995 1140 V HN 0.653 nan 8.190 nan 0.000 0.424 1141 I N 1.002 121.355 120.570 -0.361 0.000 2.707 1141 I HA 0.599 4.769 4.170 -0.000 0.000 0.309 1141 I C -0.313 175.542 176.117 -0.436 0.000 1.001 1141 I CA -0.544 60.587 61.300 -0.282 0.000 1.129 1141 I CB 1.741 39.672 38.000 -0.115 0.000 1.308 1141 I HN 0.474 nan 8.210 nan 0.000 0.466 1142 Y N 1.741 122.090 120.300 0.082 0.000 2.500 1142 Y HA 0.447 4.997 4.550 -0.000 0.000 0.246 1142 Y C 0.321 176.285 175.900 0.107 0.000 1.146 1142 Y CA -0.424 57.737 58.100 0.102 0.000 1.230 1142 Y CB 0.623 39.148 38.460 0.108 0.000 1.214 1142 Y HN 0.425 nan 8.280 nan 0.000 0.526 1143 R N -0.709 119.900 120.500 0.181 0.000 2.561 1143 R HA 0.424 4.764 4.340 -0.000 0.000 0.297 1143 R C 1.153 177.527 176.300 0.123 0.000 0.969 1143 R CA -0.303 55.886 56.100 0.149 0.000 0.879 1143 R CB 1.412 31.787 30.300 0.125 0.000 1.178 1143 R HN 0.211 nan 8.270 nan 0.000 0.445 1144 G N 1.517 110.417 108.800 0.167 0.000 2.471 1144 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.219 1144 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.219 1144 G C 0.572 175.608 174.900 0.227 0.000 1.125 1144 G CA 0.519 45.759 45.100 0.233 0.000 0.775 1144 G HN 0.578 nan 8.290 nan 0.000 0.548 1145 E N 0.294 120.593 120.200 0.165 0.000 2.274 1145 E HA -0.020 4.329 4.350 -0.000 0.000 0.194 1145 E C 2.191 178.877 176.600 0.144 0.000 0.996 1145 E CA 0.495 56.987 56.400 0.153 0.000 0.840 1145 E CB -0.083 29.669 29.700 0.086 0.000 0.772 1145 E HN 0.452 nan 8.360 nan 0.000 0.491 1146 Q N -0.131 119.714 119.800 0.076 0.000 2.415 1146 Q HA 0.256 4.595 4.340 -0.000 0.000 0.206 1146 Q C -0.411 175.659 176.000 0.116 0.000 0.946 1146 Q CA 0.069 55.882 55.803 0.017 0.000 0.951 1146 Q CB 0.537 29.239 28.738 -0.061 0.000 1.026 1146 Q HN 0.158 nan 8.270 nan 0.000 0.510 1147 A N 0.206 123.103 122.820 0.128 0.000 2.515 1147 A HA 0.574 4.893 4.320 -0.000 0.000 0.298 1147 A C -2.084 175.574 177.584 0.123 0.000 1.059 1147 A CA -0.519 51.441 52.037 -0.128 0.000 0.698 1147 A CB 1.064 19.627 19.000 -0.729 0.000 1.289 1147 A HN 0.235 nan 8.150 nan 0.000 0.404 1148 Y N 3.184 123.340 120.300 -0.239 0.000 2.346 1148 Y HA 0.563 5.113 4.550 -0.001 0.000 0.332 1148 Y C -2.536 173.377 175.900 0.023 0.000 0.985 1148 Y CA -2.361 55.677 58.100 -0.104 0.000 1.112 1148 Y CB 2.654 40.890 38.460 -0.373 0.000 1.170 1148 Y HN 0.474 nan 8.280 nan 0.000 0.447 1149 P HA 0.065 nan 4.420 nan 0.000 0.268 1149 P C -0.068 177.001 177.300 -0.386 0.000 1.485 1149 P CA 0.507 63.466 63.100 -0.236 0.000 1.102 1149 P CB 1.022 32.526 31.700 -0.327 0.000 1.501 1150 E N 2.535 122.650 120.200 -0.142 0.000 2.122 1150 E HA -0.055 4.295 4.350 -0.000 0.000 0.190 1150 E C -0.303 176.077 176.600 -0.367 0.000 0.977 1150 E CA 0.728 57.006 56.400 -0.203 0.000 0.820 1150 E CB 0.123 29.659 29.700 -0.272 0.000 0.770 1150 E HN 0.417 nan 8.360 nan 0.000 0.462 1151 Y N -0.159 120.160 120.300 0.033 0.000 2.425 1151 Y HA 0.393 4.943 4.550 -0.001 0.000 0.344 1151 Y C -0.775 175.158 175.900 0.055 0.000 0.969 1151 Y CA -1.244 56.893 58.100 0.061 0.000 1.052 1151 Y CB 1.646 40.189 38.460 0.139 0.000 1.215 1151 Y HN -0.083 nan 8.280 nan 0.000 0.451 1152 L N 4.978 126.306 121.223 0.175 0.000 2.298 1152 L HA 0.668 5.008 4.340 -0.000 0.000 0.284 1152 L C -1.508 175.418 176.870 0.092 0.000 1.013 1152 L CA -0.647 54.254 54.840 0.102 0.000 0.824 1152 L CB 0.434 42.511 42.059 0.031 0.000 1.221 1152 L HN 0.503 nan 8.230 nan 0.000 0.418 1153 I N 4.190 124.807 120.570 0.079 0.000 2.354 1153 I HA 0.463 4.633 4.170 -0.000 0.000 0.292 1153 I C 0.057 176.239 176.117 0.107 0.000 0.989 1153 I CA -0.000 61.316 61.300 0.028 0.000 1.188 1153 I CB 1.901 39.850 38.000 -0.086 0.000 1.342 1153 I HN 0.539 nan 8.210 nan 0.000 0.457 1154 T N 6.419 121.020 114.554 0.078 0.000 2.771 1154 T HA 0.685 5.034 4.350 -0.000 0.000 0.281 1154 T C -0.905 173.826 174.700 0.051 0.000 0.982 1154 T CA -0.461 61.661 62.100 0.036 0.000 0.978 1154 T CB 0.695 69.559 68.868 -0.007 0.000 0.930 1154 T HN 0.545 nan 8.240 nan 0.000 0.447 1155 Y N 0.326 120.523 120.300 -0.171 0.000 2.713 1155 Y HA 0.658 5.207 4.550 -0.001 0.000 0.335 1155 Y C -1.591 174.236 175.900 -0.121 0.000 1.222 1155 Y CA -1.469 56.531 58.100 -0.168 0.000 1.061 1155 Y CB 1.238 39.564 38.460 -0.223 0.000 1.314 1155 Y HN 0.440 nan 8.280 nan 0.000 0.453 1156 Q N 2.588 122.382 119.800 -0.010 0.000 2.365 1156 Q HA 0.610 4.950 4.340 -0.000 0.000 0.269 1156 Q C -0.741 175.363 176.000 0.172 0.000 1.061 1156 Q CA -1.239 54.556 55.803 -0.014 0.000 0.816 1156 Q CB 3.277 32.044 28.738 0.049 0.000 1.325 1156 Q HN 0.748 nan 8.270 nan 0.000 0.446 1157 I N -1.479 119.132 120.570 0.067 0.000 2.638 1157 I HA 0.360 4.530 4.170 -0.000 0.000 0.286 1157 I C -0.443 175.817 176.117 0.237 0.000 1.088 1157 I CA -0.339 60.947 61.300 -0.024 0.000 1.397 1157 I CB 0.540 38.285 38.000 -0.425 0.000 1.414 1157 I HN 0.432 nan 8.210 nan 0.000 0.566 1158 M N 5.197 124.931 119.600 0.222 0.000 2.268 1158 M HA 0.404 4.884 4.480 -0.000 0.000 0.344 1158 M C -0.020 176.319 176.300 0.065 0.000 1.106 1158 M CA -0.576 54.827 55.300 0.171 0.000 1.010 1158 M CB 1.735 34.386 32.600 0.086 0.000 1.649 1158 M HN 0.636 nan 8.290 nan 0.000 0.443 1159 R N 3.696 123.938 120.500 -0.430 0.000 2.449 1159 R HA 0.223 4.562 4.340 -0.000 0.000 0.296 1159 R C -2.311 173.836 176.300 -0.256 0.000 1.047 1159 R CA -1.166 54.477 56.100 -0.762 0.000 1.018 1159 R CB 0.235 29.893 30.300 -1.071 0.000 0.962 1159 R HN 0.296 nan 8.270 nan 0.000 0.428 1160 P HA 0.005 nan 4.420 nan 0.000 0.267 1160 P C -0.620 176.633 177.300 -0.077 0.000 1.205 1160 P CA 0.080 63.142 63.100 -0.063 0.000 0.765 1160 P CB 0.659 32.343 31.700 -0.027 0.000 0.828 1161 E N 0.000 120.166 120.200 -0.057 0.000 2.725 1161 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 1161 E CA 0.000 56.371 56.400 -0.048 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