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 3p0q_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 AXXMAHSPPG 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 3.934 3.960 -0.043 0.000 0.244 952 G C 0.000 174.946 174.900 0.077 0.000 0.946 952 G CA 0.000 45.146 45.100 0.077 0.000 0.502 953 T N 1.721 116.335 114.554 0.100 0.000 2.817 953 T HA 0.624 4.948 4.350 -0.043 0.000 0.293 953 T C -0.180 174.543 174.700 0.037 0.000 0.964 953 T CA 0.404 62.520 62.100 0.027 0.000 1.085 953 T CB 1.719 70.511 68.868 -0.127 0.000 0.921 953 T HN 0.127 nan 8.240 nan 0.000 0.502 954 I N 3.098 123.672 120.570 0.007 0.000 2.530 954 I HA 0.435 4.579 4.170 -0.043 0.000 0.297 954 I C -0.679 175.428 176.117 -0.017 0.000 1.011 954 I CA -0.854 60.452 61.300 0.010 0.000 1.107 954 I CB 1.726 39.734 38.000 0.013 0.000 1.285 954 I HN 0.338 nan 8.210 nan 0.000 0.436 955 L N 6.620 127.841 121.223 -0.003 0.000 2.305 955 L HA 0.509 4.823 4.340 -0.043 0.000 0.284 955 L C -0.847 176.031 176.870 0.014 0.000 1.013 955 L CA -0.719 54.117 54.840 -0.007 0.000 0.819 955 L CB 1.310 43.370 42.059 0.003 0.000 1.227 955 L HN 0.331 nan 8.230 nan 0.000 0.417 956 I N 2.307 122.886 120.570 0.014 0.000 2.330 956 I HA 0.226 4.371 4.170 -0.043 0.000 0.289 956 I C -0.157 175.997 176.117 0.062 0.000 1.001 956 I CA -0.574 60.745 61.300 0.031 0.000 1.193 956 I CB 1.373 39.384 38.000 0.019 0.000 1.345 956 I HN 0.475 nan 8.210 nan 0.000 0.461 957 D N 6.337 126.779 120.400 0.070 0.000 2.425 957 D HA 0.266 4.881 4.640 -0.043 0.000 0.247 957 D C 0.058 176.431 176.300 0.122 0.000 1.147 957 D CA 0.256 54.316 54.000 0.101 0.000 0.879 957 D CB 0.870 41.720 40.800 0.083 0.000 1.179 957 D HN 0.288 nan 8.370 nan 0.000 0.456 958 L N 1.474 122.815 121.223 0.196 0.000 2.325 958 L HA 0.277 4.591 4.340 -0.043 0.000 0.279 958 L C 0.771 177.752 176.870 0.185 0.000 1.054 958 L CA -0.750 54.227 54.840 0.228 0.000 0.804 958 L CB 1.549 43.814 42.059 0.343 0.000 1.200 958 L HN 0.303 nan 8.230 nan 0.000 0.436 959 S N 2.700 118.433 115.700 0.056 0.000 2.564 959 S HA 0.225 4.669 4.470 -0.043 0.000 0.278 959 S C -1.626 172.736 174.600 -0.397 0.000 1.333 959 S CA -1.134 56.999 58.200 -0.111 0.000 1.048 959 S CB 1.043 64.199 63.200 -0.073 0.000 0.900 959 S HN 0.387 nan 8.310 nan 0.000 0.505 960 P HA -0.020 nan 4.420 nan 0.000 0.223 960 P C 0.265 177.273 177.300 -0.488 0.000 1.144 960 P CA 0.858 63.227 63.100 -1.218 0.000 0.783 960 P CB 0.051 31.259 31.700 -0.821 0.000 0.771 961 D N -1.360 118.885 120.400 -0.259 0.000 2.355 961 D HA -0.039 4.576 4.640 -0.043 0.000 0.218 961 D C 0.480 176.752 176.300 -0.046 0.000 1.004 961 D CA 0.731 54.662 54.000 -0.115 0.000 0.880 961 D CB -0.391 40.361 40.800 -0.080 0.000 0.911 961 D HN 0.182 nan 8.370 nan 0.000 0.528 962 D N 1.005 121.391 120.400 -0.024 0.000 2.304 962 D HA -0.010 4.605 4.640 -0.043 0.000 0.250 962 D C 1.364 177.720 176.300 0.093 0.000 1.107 962 D CA -0.248 53.781 54.000 0.049 0.000 0.885 962 D CB 1.184 42.035 40.800 0.085 0.000 1.192 962 D HN 0.027 nan 8.370 nan 0.000 0.436 963 K N 2.767 123.210 120.400 0.072 0.000 2.280 963 K HA -0.171 4.124 4.320 -0.043 0.000 0.202 963 K C 1.374 178.026 176.600 0.086 0.000 1.047 963 K CA 1.031 57.361 56.287 0.072 0.000 0.942 963 K CB 0.162 32.692 32.500 0.050 0.000 0.739 963 K HN 0.455 nan 8.250 nan 0.000 0.457 964 E N 0.372 120.633 120.200 0.102 0.000 2.072 964 E HA -0.144 4.181 4.350 -0.043 0.000 0.190 964 E C 1.734 178.371 176.600 0.060 0.000 0.982 964 E CA 0.545 56.997 56.400 0.087 0.000 0.803 964 E CB -0.126 29.654 29.700 0.135 0.000 0.755 964 E HN 0.393 nan 8.360 nan 0.000 0.453 965 F N 1.861 121.799 119.950 -0.020 0.000 2.102 965 F HA -0.204 4.298 4.527 -0.042 0.000 0.298 965 F C 2.170 177.933 175.800 -0.061 0.000 1.105 965 F CA 1.810 59.786 58.000 -0.041 0.000 1.239 965 F CB -0.165 38.831 39.000 -0.007 0.000 0.991 965 F HN 0.017 nan 8.300 nan 0.000 0.474 966 Q N -0.249 119.733 119.800 0.304 0.000 2.079 966 Q HA -0.166 4.148 4.340 -0.043 0.000 0.200 966 Q C 2.472 178.496 176.000 0.039 0.000 0.974 966 Q CA 2.032 57.954 55.803 0.200 0.000 0.840 966 Q CB -0.339 28.488 28.738 0.147 0.000 0.898 966 Q HN 0.561 nan 8.270 nan 0.000 0.430 967 S N -0.288 115.415 115.700 0.005 0.000 2.383 967 S HA -0.083 4.361 4.470 -0.043 0.000 0.227 967 S C 2.070 176.602 174.600 -0.114 0.000 1.026 967 S CA 0.999 59.182 58.200 -0.028 0.000 0.981 967 S CB -0.483 62.719 63.200 0.003 0.000 0.818 967 S HN 0.133 nan 8.310 nan 0.000 0.472 968 V N 2.463 122.238 119.914 -0.232 0.000 2.358 968 V HA -0.148 3.946 4.120 -0.043 0.000 0.246 968 V C 2.821 178.676 176.094 -0.399 0.000 1.047 968 V CA 2.135 64.181 62.300 -0.423 0.000 1.035 968 V CB -0.925 30.524 31.823 -0.624 0.000 0.658 968 V HN 0.665 nan 8.190 nan 0.000 0.452 969 E N 0.447 120.441 120.200 -0.344 0.000 2.077 969 E HA -0.305 4.019 4.350 -0.043 0.000 0.193 969 E C 2.161 178.683 176.600 -0.130 0.000 0.989 969 E CA 1.634 57.880 56.400 -0.257 0.000 0.800 969 E CB -0.122 29.480 29.700 -0.164 0.000 0.746 969 E HN 0.582 nan 8.360 nan 0.000 0.452 970 E N 0.785 120.937 120.200 -0.081 0.000 2.085 970 E HA -0.219 4.105 4.350 -0.043 0.000 0.194 970 E C 1.922 178.503 176.600 -0.032 0.000 0.994 970 E CA 1.411 57.792 56.400 -0.031 0.000 0.801 970 E CB -0.106 29.591 29.700 -0.005 0.000 0.743 970 E HN 0.251 nan 8.360 nan 0.000 0.453 971 E N -0.208 119.949 120.200 -0.073 0.000 2.077 971 E HA -0.202 4.122 4.350 -0.043 0.000 0.193 971 E C 2.007 178.630 176.600 0.038 0.000 0.989 971 E CA 1.346 57.734 56.400 -0.020 0.000 0.800 971 E CB -0.373 29.228 29.700 -0.166 0.000 0.746 971 E HN 0.332 nan 8.360 nan 0.000 0.452 972 M N 0.891 120.445 119.600 -0.077 0.000 2.073 972 M HA -0.217 4.237 4.480 -0.043 0.000 0.258 972 M C 1.968 178.260 176.300 -0.015 0.000 1.070 972 M CA 1.655 56.822 55.300 -0.221 0.000 1.103 972 M CB -0.048 32.348 32.600 -0.340 0.000 1.321 972 M HN -0.078 nan 8.290 nan 0.000 0.405 973 Q N -0.769 119.055 119.800 0.040 0.000 2.137 973 Q HA -0.021 4.293 4.340 -0.043 0.000 0.198 973 Q C 2.219 178.237 176.000 0.030 0.000 0.960 973 Q CA 1.754 57.607 55.803 0.084 0.000 0.847 973 Q CB -0.558 28.213 28.738 0.054 0.000 0.915 973 Q HN 0.771 nan 8.270 nan 0.000 0.448 974 S N 0.208 115.922 115.700 0.024 0.000 2.522 974 S HA -0.041 4.404 4.470 -0.043 0.000 0.227 974 S C 1.683 176.302 174.600 0.031 0.000 0.986 974 S CA 1.069 59.283 58.200 0.023 0.000 0.929 974 S CB -0.294 62.925 63.200 0.031 0.000 0.769 974 S HN 0.384 nan 8.310 nan 0.000 0.529 975 T N -0.698 113.879 114.554 0.039 0.000 3.134 975 T HA 0.399 4.723 4.350 -0.043 0.000 0.260 975 T C 0.218 174.938 174.700 0.033 0.000 1.027 975 T CA -0.431 61.702 62.100 0.054 0.000 0.913 975 T CB -0.264 68.674 68.868 0.117 0.000 1.046 975 T HN 0.107 nan 8.240 nan 0.000 0.553 976 V N 3.607 123.530 119.914 0.016 0.000 2.585 976 V HA 0.365 4.459 4.120 -0.043 0.000 0.296 976 V C 0.640 176.701 176.094 -0.055 0.000 1.035 976 V CA -0.310 61.986 62.300 -0.007 0.000 1.084 976 V CB -0.162 31.601 31.823 -0.100 0.000 0.953 976 V HN 0.719 nan 8.190 nan 0.000 0.483 977 R N 3.195 123.651 120.500 -0.074 0.000 2.905 977 R HA 0.694 5.008 4.340 -0.043 0.000 0.260 977 R C -0.845 175.312 176.300 -0.239 0.000 1.086 977 R CA -1.055 54.946 56.100 -0.165 0.000 0.978 977 R CB 1.824 32.008 30.300 -0.192 0.000 1.215 977 R HN 0.553 nan 8.270 nan 0.000 0.480 978 E N 1.000 121.059 120.200 -0.235 0.000 2.366 978 E HA 0.176 4.500 4.350 -0.043 0.000 0.266 978 E C -0.568 175.834 176.600 -0.330 0.000 1.051 978 E CA -0.377 55.903 56.400 -0.201 0.000 0.884 978 E CB 0.719 30.341 29.700 -0.131 0.000 1.006 978 E HN 0.349 nan 8.360 nan 0.000 0.417 979 H N 1.118 120.143 119.070 -0.074 0.000 2.621 979 H HA 0.254 4.785 4.556 -0.043 0.000 0.360 979 H C 0.512 175.832 175.328 -0.014 0.000 1.163 979 H CA -0.577 55.454 56.048 -0.028 0.000 1.194 979 H CB 1.601 31.353 29.762 -0.017 0.000 1.649 979 H HN 0.428 nan 8.280 nan 0.000 0.532 980 R N 0.372 120.930 120.500 0.096 0.000 2.280 980 R HA -0.086 4.228 4.340 -0.043 0.000 0.207 980 R C 0.609 176.942 176.300 0.054 0.000 1.043 980 R CA 1.092 57.222 56.100 0.051 0.000 1.006 980 R CB 0.067 30.393 30.300 0.044 0.000 0.885 980 R HN 0.564 nan 8.270 nan 0.000 0.467 981 D N -0.363 120.087 120.400 0.084 0.000 2.336 981 D HA 0.010 4.624 4.640 -0.043 0.000 0.229 981 D C 1.076 177.422 176.300 0.077 0.000 1.061 981 D CA 0.592 54.632 54.000 0.067 0.000 0.875 981 D CB -0.091 40.758 40.800 0.082 0.000 0.904 981 D HN 0.179 nan 8.370 nan 0.000 0.525 982 G N -0.269 108.570 108.800 0.065 0.000 2.187 982 G HA2 -0.164 3.770 3.960 -0.043 0.000 0.261 982 G HA3 -0.164 3.770 3.960 -0.043 0.000 0.261 982 G C 1.152 176.088 174.900 0.060 0.000 1.000 982 G CA 0.550 45.681 45.100 0.051 0.000 0.718 982 G HN 1.447 nan 8.290 nan 0.000 0.519 983 G N -1.991 106.853 108.800 0.073 0.000 2.159 983 G HA2 -0.216 3.718 3.960 -0.043 0.000 0.227 983 G HA3 -0.216 3.718 3.960 -0.043 0.000 0.227 983 G C 0.659 175.597 174.900 0.064 0.000 0.986 983 G CA 1.400 46.537 45.100 0.061 0.000 0.651 983 G HN 1.542 nan 8.290 nan 0.000 0.523 984 H N 0.643 119.708 119.070 -0.008 0.000 2.290 984 H HA 0.133 4.663 4.556 -0.044 0.000 0.298 984 H C 2.740 178.042 175.328 -0.044 0.000 1.087 984 H CA 3.373 59.407 56.048 -0.023 0.000 1.291 984 H CB -0.105 29.642 29.762 -0.024 0.000 1.369 984 H HN 0.629 nan 8.280 nan 0.000 0.492 985 A N -0.890 121.926 122.820 -0.006 0.000 1.874 985 A HA 0.094 4.388 4.320 -0.043 0.000 0.214 985 A C 2.470 179.982 177.584 -0.121 0.000 1.189 985 A CA 1.288 53.259 52.037 -0.111 0.000 0.615 985 A CB -0.790 18.116 19.000 -0.156 0.000 0.830 985 A HN 0.577 nan 8.150 nan 0.000 0.443 986 G N -2.136 106.625 108.800 -0.064 0.000 3.044 986 G HA2 0.481 4.416 3.960 -0.043 0.000 0.223 986 G HA3 0.481 4.416 3.960 -0.043 0.000 0.223 986 G C 0.767 175.749 174.900 0.138 0.000 1.123 986 G CA 0.611 45.723 45.100 0.020 0.000 0.765 986 G HN 1.676 nan 8.290 nan 0.000 0.546 987 G N -0.324 108.535 108.800 0.097 0.000 2.663 987 G HA2 -0.112 3.822 3.960 -0.043 0.000 0.686 987 G HA3 -0.112 3.822 3.960 -0.043 0.000 0.686 987 G C -0.656 174.406 174.900 0.270 0.000 1.288 987 G CA -0.646 44.537 45.100 0.139 0.000 0.836 987 G HN 0.464 nan 8.290 nan 0.000 0.584 988 I N 1.291 122.015 120.570 0.258 0.000 2.321 988 I HA 0.707 4.852 4.170 -0.043 0.000 0.291 988 I C 0.278 176.643 176.117 0.415 0.000 0.998 988 I CA -0.382 61.052 61.300 0.222 0.000 1.227 988 I CB 0.606 38.715 38.000 0.182 0.000 1.368 988 I HN 0.731 nan 8.210 nan 0.000 0.466 989 F N 4.260 124.263 119.950 0.089 0.000 2.769 989 F HA 0.427 4.928 4.527 -0.043 0.000 0.313 989 F C -0.611 175.158 175.800 -0.052 0.000 1.146 989 F CA -1.006 57.021 58.000 0.045 0.000 0.934 989 F CB 0.733 39.771 39.000 0.063 0.000 1.283 989 F HN 0.166 nan 8.300 nan 0.000 0.443 990 N N 0.667 119.354 118.700 -0.023 0.000 2.227 990 N HA 0.165 4.879 4.740 -0.043 0.000 0.196 990 N C -0.529 174.934 175.510 -0.078 0.000 1.142 990 N CA 0.117 53.095 53.050 -0.121 0.000 0.887 990 N CB 0.708 39.149 38.487 -0.077 0.000 1.022 990 N HN 0.802 nan 8.380 nan 0.000 0.500 991 R N -1.196 119.307 120.500 0.006 0.000 2.728 991 R HA 0.337 4.651 4.340 -0.043 0.000 0.274 991 R C -1.764 174.415 176.300 -0.201 0.000 1.030 991 R CA -0.692 55.314 56.100 -0.157 0.000 0.876 991 R CB 0.593 30.863 30.300 -0.050 0.000 1.259 991 R HN -0.233 nan 8.270 nan 0.000 0.468 992 Y N -0.196 120.141 120.300 0.060 0.000 2.528 992 Y HA 0.408 4.932 4.550 -0.042 0.000 0.335 992 Y C -0.009 175.910 175.900 0.031 0.000 1.093 992 Y CA -1.159 56.948 58.100 0.013 0.000 1.134 992 Y CB 1.467 39.874 38.460 -0.088 0.000 1.253 992 Y HN 0.633 nan 8.280 nan 0.000 0.478 993 N N 1.922 120.759 118.700 0.228 0.000 2.462 993 N HA 0.235 4.949 4.740 -0.043 0.000 0.242 993 N C -1.435 174.155 175.510 0.134 0.000 1.010 993 N CA -0.242 52.892 53.050 0.141 0.000 0.939 993 N CB 0.208 38.751 38.487 0.093 0.000 1.127 993 N HN 0.445 nan 8.380 nan 0.000 0.509 994 I N 4.939 125.578 120.570 0.116 0.000 2.396 994 I HA 0.069 4.213 4.170 -0.043 0.000 0.289 994 I C 1.315 177.492 176.117 0.100 0.000 1.056 994 I CA -0.006 61.343 61.300 0.082 0.000 1.365 994 I CB 0.868 38.888 38.000 0.033 0.000 1.407 994 I HN 0.612 nan 8.210 nan 0.000 0.509 995 L N 5.114 126.365 121.223 0.045 0.000 2.316 995 L HA 0.200 4.515 4.340 -0.043 0.000 0.207 995 L C 0.835 177.760 176.870 0.092 0.000 1.070 995 L CA 0.548 55.395 54.840 0.012 0.000 0.820 995 L CB 0.162 42.124 42.059 -0.161 0.000 0.992 995 L HN 0.546 nan 8.230 nan 0.000 0.466 996 K N 0.283 120.743 120.400 0.101 0.000 2.557 996 K HA 0.502 4.796 4.320 -0.043 0.000 0.261 996 K C -1.785 174.873 176.600 0.097 0.000 0.932 996 K CA -0.479 55.901 56.287 0.154 0.000 0.829 996 K CB 2.230 34.790 32.500 0.100 0.000 1.358 996 K HN -0.118 nan 8.250 nan 0.000 0.430 997 I N 3.645 124.300 120.570 0.142 0.000 2.439 997 I HA 0.263 4.407 4.170 -0.043 0.000 0.285 997 I C -0.819 175.390 176.117 0.153 0.000 1.021 997 I CA -0.723 60.592 61.300 0.024 0.000 1.091 997 I CB 2.088 39.908 38.000 -0.300 0.000 1.242 997 I HN 0.488 nan 8.210 nan 0.000 0.439 998 Q N 5.137 125.022 119.800 0.142 0.000 2.312 998 Q HA 0.415 4.729 4.340 -0.043 0.000 0.263 998 Q C -0.690 175.388 176.000 0.131 0.000 0.995 998 Q CA -0.902 54.979 55.803 0.130 0.000 0.853 998 Q CB 3.032 31.814 28.738 0.074 0.000 1.300 998 Q HN 0.380 nan 8.270 nan 0.000 0.448 999 K N 1.528 121.976 120.400 0.080 0.000 2.249 999 K HA 0.304 4.598 4.320 -0.043 0.000 0.280 999 K C -1.050 175.489 176.600 -0.102 0.000 1.033 999 K CA -0.332 55.907 56.287 -0.081 0.000 0.946 999 K CB 0.752 33.203 32.500 -0.081 0.000 1.005 999 K HN 0.349 nan 8.250 nan 0.000 0.469 1000 V N 5.231 125.045 119.914 -0.166 0.000 2.350 1000 V HA 0.228 4.322 4.120 -0.043 0.000 0.276 1000 V C -0.621 175.442 176.094 -0.053 0.000 1.028 1000 V CA -0.811 61.404 62.300 -0.142 0.000 0.860 1000 V CB 0.833 32.510 31.823 -0.245 0.000 0.990 1000 V HN 0.846 nan 8.190 nan 0.000 0.453 1001 C N 5.194 124.479 119.300 -0.025 0.000 2.322 1001 C HA 0.594 5.029 4.460 -0.043 0.000 0.324 1001 C C 0.099 175.127 174.990 0.064 0.000 1.249 1001 C CA -0.831 58.199 59.018 0.020 0.000 1.453 1001 C CB 0.184 27.900 27.740 -0.040 0.000 2.145 1001 C HN 0.878 nan 8.230 nan 0.000 0.466 1002 N N 2.504 121.307 118.700 0.172 0.000 2.549 1002 N HA 0.140 4.855 4.740 -0.043 0.000 0.290 1002 N C 0.381 176.020 175.510 0.215 0.000 1.122 1002 N CA -0.292 52.859 53.050 0.167 0.000 0.885 1002 N CB 1.201 39.781 38.487 0.155 0.000 1.455 1002 N HN 0.789 nan 8.380 nan 0.000 0.521 1003 K N 3.355 123.837 120.400 0.137 0.000 2.026 1003 K HA -0.115 4.179 4.320 -0.043 0.000 0.208 1003 K C 1.543 178.251 176.600 0.179 0.000 1.048 1003 K CA 1.212 57.589 56.287 0.150 0.000 0.929 1003 K CB 0.125 32.679 32.500 0.089 0.000 0.713 1003 K HN 0.479 nan 8.250 nan 0.000 0.439 1004 K N 0.819 121.303 120.400 0.140 0.000 2.032 1004 K HA -0.133 4.162 4.320 -0.043 0.000 0.209 1004 K C 2.178 178.874 176.600 0.160 0.000 1.048 1004 K CA 1.453 57.812 56.287 0.120 0.000 0.927 1004 K CB -0.112 32.442 32.500 0.090 0.000 0.712 1004 K HN 0.198 nan 8.250 nan 0.000 0.441 1005 L N -0.081 121.280 121.223 0.231 0.000 2.093 1005 L HA -0.177 4.137 4.340 -0.043 0.000 0.208 1005 L C 2.521 179.637 176.870 0.410 0.000 1.085 1005 L CA 1.082 56.111 54.840 0.314 0.000 0.755 1005 L CB -0.588 41.671 42.059 0.334 0.000 0.904 1005 L HN 0.511 nan 8.230 nan 0.000 0.435 1006 W N 1.704 123.083 121.300 0.132 0.000 2.358 1006 W HA -0.186 4.448 4.660 -0.044 0.000 0.303 1006 W C 2.040 178.557 176.519 -0.004 0.000 1.208 1006 W CA 1.558 58.796 57.345 -0.178 0.000 1.274 1006 W CB 0.068 29.304 29.460 -0.374 0.000 1.138 1006 W HN 0.232 nan 8.180 nan 0.000 0.515 1007 E N -0.017 120.196 120.200 0.021 0.000 2.106 1007 E HA -0.249 4.075 4.350 -0.043 0.000 0.192 1007 E C 2.265 178.818 176.600 -0.078 0.000 0.984 1007 E CA 1.056 57.411 56.400 -0.075 0.000 0.806 1007 E CB -0.411 29.303 29.700 0.024 0.000 0.750 1007 E HN 0.218 nan 8.360 nan 0.000 0.458 1008 R N 0.302 120.804 120.500 0.003 0.000 2.083 1008 R HA -0.230 4.084 4.340 -0.043 0.000 0.237 1008 R C 2.275 178.582 176.300 0.011 0.000 1.137 1008 R CA 1.626 57.743 56.100 0.028 0.000 0.951 1008 R CB -0.408 29.945 30.300 0.089 0.000 0.851 1008 R HN 0.249 nan 8.270 nan 0.000 0.434 1009 Y N 1.369 121.590 120.300 -0.132 0.000 2.097 1009 Y HA -0.275 4.247 4.550 -0.047 0.000 0.282 1009 Y C 2.615 178.285 175.900 -0.383 0.000 1.152 1009 Y CA 2.643 60.600 58.100 -0.238 0.000 1.136 1009 Y CB -0.490 37.797 38.460 -0.287 0.000 0.975 1009 Y HN 0.307 nan 8.280 nan 0.000 0.498 1010 T N -2.712 111.448 114.554 -0.657 0.000 2.915 1010 T HA -0.253 4.071 4.350 -0.043 0.000 0.269 1010 T C 1.650 176.111 174.700 -0.398 0.000 1.071 1010 T CA 1.712 63.415 62.100 -0.662 0.000 1.132 1010 T CB -0.861 67.622 68.868 -0.641 0.000 0.878 1010 T HN 0.650 nan 8.240 nan 0.000 0.479 1011 H N 1.498 120.367 119.070 -0.335 0.000 2.321 1011 H HA 0.075 4.605 4.556 -0.044 0.000 0.300 1011 H C 2.544 177.726 175.328 -0.244 0.000 1.087 1011 H CA 1.876 57.787 56.048 -0.228 0.000 1.319 1011 H CB -0.177 29.495 29.762 -0.150 0.000 1.379 1011 H HN 0.249 nan 8.280 nan 0.000 0.501 1012 R N 0.843 121.197 120.500 -0.243 0.000 2.092 1012 R HA -0.029 4.285 4.340 -0.043 0.000 0.231 1012 R C 2.515 178.573 176.300 -0.404 0.000 1.119 1012 R CA 1.660 57.593 56.100 -0.278 0.000 0.970 1012 R CB -0.498 29.698 30.300 -0.173 0.000 0.864 1012 R HN 0.368 nan 8.270 nan 0.000 0.440 1013 R N 0.362 120.526 120.500 -0.560 0.000 2.083 1013 R HA -0.163 4.151 4.340 -0.043 0.000 0.237 1013 R C 2.100 178.150 176.300 -0.417 0.000 1.137 1013 R CA 2.135 57.889 56.100 -0.578 0.000 0.951 1013 R CB -0.248 29.595 30.300 -0.762 0.000 0.851 1013 R HN 0.215 nan 8.270 nan 0.000 0.434 1014 K N 0.462 120.633 120.400 -0.382 0.000 2.057 1014 K HA -0.173 4.121 4.320 -0.043 0.000 0.207 1014 K C 1.760 178.184 176.600 -0.295 0.000 1.049 1014 K CA 1.917 58.022 56.287 -0.302 0.000 0.931 1014 K CB 0.038 32.372 32.500 -0.277 0.000 0.714 1014 K HN 0.306 nan 8.250 nan 0.000 0.440 1015 E N 0.005 120.000 120.200 -0.341 0.000 2.051 1015 E HA -0.181 4.143 4.350 -0.043 0.000 0.192 1015 E C 2.013 178.463 176.600 -0.250 0.000 0.991 1015 E CA 1.535 57.772 56.400 -0.272 0.000 0.799 1015 E CB -0.018 29.528 29.700 -0.258 0.000 0.748 1015 E HN 0.107 nan 8.360 nan 0.000 0.449 1016 V N 0.931 120.644 119.914 -0.336 0.000 2.295 1016 V HA -0.278 3.816 4.120 -0.043 0.000 0.246 1016 V C 2.456 178.296 176.094 -0.424 0.000 1.049 1016 V CA 1.914 63.911 62.300 -0.505 0.000 1.024 1016 V CB -0.573 30.877 31.823 -0.621 0.000 0.648 1016 V HN 0.265 nan 8.190 nan 0.000 0.447 1017 S N -0.453 115.044 115.700 -0.339 0.000 2.365 1017 S HA -0.288 4.156 4.470 -0.043 0.000 0.225 1017 S C 1.959 176.444 174.600 -0.191 0.000 1.039 1017 S CA 2.190 60.236 58.200 -0.257 0.000 1.033 1017 S CB -0.316 62.757 63.200 -0.212 0.000 0.887 1017 S HN 0.734 nan 8.310 nan 0.000 0.447 1018 E N 0.038 120.137 120.200 -0.167 0.000 2.274 1018 E HA -0.073 4.251 4.350 -0.043 0.000 0.194 1018 E C 1.720 178.268 176.600 -0.087 0.000 0.996 1018 E CA 0.807 57.141 56.400 -0.111 0.000 0.840 1018 E CB -0.046 29.590 29.700 -0.106 0.000 0.772 1018 E HN 0.652 nan 8.360 nan 0.000 0.491 1019 E N 0.398 120.539 120.200 -0.098 0.000 2.489 1019 E HA -0.020 4.304 4.350 -0.043 0.000 0.193 1019 E C 0.197 176.772 176.600 -0.041 0.000 1.057 1019 E CA 0.041 56.423 56.400 -0.028 0.000 0.866 1019 E CB 0.195 29.941 29.700 0.076 0.000 0.916 1019 E HN -0.024 nan 8.360 nan 0.000 0.500 1020 N N 0.229 118.830 118.700 -0.165 0.000 2.664 1020 N HA -0.036 4.678 4.740 -0.043 0.000 0.287 1020 N C -1.076 174.015 175.510 -0.698 0.000 1.869 1020 N CA -0.246 52.581 53.050 -0.372 0.000 0.832 1020 N CB -0.154 38.135 38.487 -0.330 0.000 1.293 1020 N HN 0.146 nan 8.380 nan 0.000 0.498 1021 H N 0.439 119.519 119.070 0.016 0.000 2.557 1021 H HA -0.212 4.318 4.556 -0.042 0.000 0.319 1021 H C -0.762 174.578 175.328 0.019 0.000 1.102 1021 H CA 1.017 57.073 56.048 0.012 0.000 1.126 1021 H CB -2.311 27.456 29.762 0.009 0.000 1.498 1021 H HN 0.512 nan 8.280 nan 0.000 0.411 1022 N N -0.566 118.119 118.700 -0.027 0.000 2.754 1022 N HA -0.226 4.488 4.740 -0.043 0.000 0.248 1022 N C -0.522 175.003 175.510 0.025 0.000 1.093 1022 N CA 1.608 54.647 53.050 -0.019 0.000 0.699 1022 N CB -1.446 37.048 38.487 0.011 0.000 1.016 1022 N HN 0.885 nan 8.380 nan 0.000 0.552 1023 H N -0.842 118.116 119.070 -0.186 0.000 2.991 1023 H HA 0.639 5.171 4.556 -0.041 0.000 0.304 1023 H C 0.672 175.873 175.328 -0.212 0.000 1.040 1023 H CA 0.128 56.079 56.048 -0.161 0.000 1.410 1023 H CB 0.720 30.406 29.762 -0.127 0.000 1.529 1023 H HN 0.107 nan 8.280 nan 0.000 0.509 1024 A N 3.910 126.507 122.820 -0.372 0.000 2.014 1024 A HA -0.076 4.218 4.320 -0.043 0.000 0.218 1024 A C 1.086 178.332 177.584 -0.564 0.000 1.163 1024 A CA 0.939 52.718 52.037 -0.430 0.000 0.652 1024 A CB -0.443 18.373 19.000 -0.306 0.000 0.808 1024 A HN 0.887 nan 8.150 nan 0.000 0.449 1025 N N -0.313 117.860 118.700 -0.878 0.000 2.708 1025 N HA -0.179 4.535 4.740 -0.043 0.000 0.255 1025 N C -0.321 174.987 175.510 -0.336 0.000 1.046 1025 N CA 1.088 53.722 53.050 -0.693 0.000 0.715 1025 N CB -1.569 36.551 38.487 -0.611 0.000 0.895 1025 N HN 0.781 nan 8.380 nan 0.000 0.545 1026 E N 1.107 121.167 120.200 -0.234 0.000 2.259 1026 E HA 0.279 4.603 4.350 -0.043 0.000 0.281 1026 E C -0.259 176.242 176.600 -0.165 0.000 1.027 1026 E CA -0.514 55.784 56.400 -0.170 0.000 0.838 1026 E CB 0.504 30.153 29.700 -0.086 0.000 1.066 1026 E HN 0.192 nan 8.360 nan 0.000 0.401 1027 R N 3.533 123.894 120.500 -0.231 0.000 2.854 1027 R HA 0.453 4.767 4.340 -0.043 0.000 0.271 1027 R C -0.479 175.645 176.300 -0.295 0.000 0.996 1027 R CA -1.065 54.883 56.100 -0.252 0.000 0.961 1027 R CB 1.242 31.324 30.300 -0.364 0.000 1.182 1027 R HN 0.624 nan 8.270 nan 0.000 0.479 1028 M N 2.914 122.336 119.600 -0.298 0.000 2.088 1028 M HA 0.477 4.931 4.480 -0.043 0.000 0.346 1028 M C -0.556 175.491 176.300 -0.421 0.000 1.111 1028 M CA -0.264 54.709 55.300 -0.544 0.000 1.017 1028 M CB 0.439 32.602 32.600 -0.727 0.000 1.568 1028 M HN 0.388 nan 8.290 nan 0.000 0.445 1029 L N 2.252 123.227 121.223 -0.414 0.000 2.376 1029 L HA 0.644 4.958 4.340 -0.043 0.000 0.258 1029 L C -0.937 175.972 176.870 0.064 0.000 1.013 1029 L CA -0.762 54.040 54.840 -0.063 0.000 0.822 1029 L CB 2.393 44.468 42.059 0.026 0.000 1.388 1029 L HN 0.378 nan 8.230 nan 0.000 0.413 1030 F N -0.360 119.879 119.950 0.483 0.000 2.379 1030 F HA 0.428 4.928 4.527 -0.044 0.000 0.332 1030 F C 0.097 176.163 175.800 0.444 0.000 1.096 1030 F CA -0.195 58.071 58.000 0.443 0.000 1.105 1030 F CB 0.866 40.031 39.000 0.274 0.000 1.189 1030 F HN 0.355 nan 8.300 nan 0.000 0.515 1031 H N 0.144 119.471 119.070 0.429 0.000 2.667 1031 H HA 0.632 5.162 4.556 -0.043 0.000 0.353 1031 H C -0.585 174.834 175.328 0.150 0.000 1.072 1031 H CA -0.756 55.392 56.048 0.167 0.000 1.214 1031 H CB 1.627 31.438 29.762 0.082 0.000 1.600 1031 H HN 0.738 nan 8.280 nan 0.000 0.527 1032 G N 2.304 110.850 108.800 -0.423 0.000 2.470 1032 G HA2 0.501 4.435 3.960 -0.043 0.000 0.320 1032 G HA3 0.501 4.435 3.960 -0.043 0.000 0.320 1032 G C -1.332 173.325 174.900 -0.404 0.000 1.245 1032 G CA -0.448 44.502 45.100 -0.249 0.000 0.935 1032 G HN 0.626 nan 8.290 nan 0.000 0.476 1033 S N 2.091 117.654 115.700 -0.229 0.000 2.543 1033 S HA 0.632 5.076 4.470 -0.043 0.000 0.274 1033 S C -2.343 172.098 174.600 -0.266 0.000 1.149 1033 S CA -0.901 57.159 58.200 -0.233 0.000 0.866 1033 S CB 2.341 65.524 63.200 -0.029 0.000 1.111 1033 S HN 0.234 nan 8.310 nan 0.000 0.457 1034 P HA 0.162 nan 4.420 nan 0.000 0.237 1034 P C 0.273 177.412 177.300 -0.268 0.000 1.178 1034 P CA 0.604 63.463 63.100 -0.402 0.000 0.766 1034 P CB -0.250 31.153 31.700 -0.496 0.000 0.876 1035 F N -1.572 118.412 119.950 0.058 0.000 2.668 1035 F HA 0.144 4.667 4.527 -0.006 0.000 0.297 1035 F C 1.956 177.727 175.800 -0.048 0.000 1.124 1035 F CA -0.762 57.271 58.000 0.055 0.000 1.353 1035 F CB -1.259 37.846 39.000 0.176 0.000 0.992 1035 F HN -0.302 nan 8.300 nan 0.000 0.524 1036 V N 0.358 120.309 119.914 0.062 0.000 2.380 1036 V HA -0.352 3.742 4.120 -0.043 0.000 0.251 1036 V C 2.431 178.510 176.094 -0.026 0.000 1.063 1036 V CA 2.261 64.553 62.300 -0.013 0.000 1.055 1036 V CB -0.594 31.228 31.823 -0.002 0.000 0.657 1036 V HN 0.404 nan 8.190 nan 0.000 0.455 1037 N N 0.171 118.903 118.700 0.053 0.000 2.120 1037 N HA -0.116 4.598 4.740 -0.043 0.000 0.188 1037 N C 1.760 177.356 175.510 0.143 0.000 1.024 1037 N CA 1.521 54.636 53.050 0.109 0.000 0.852 1037 N CB -0.330 38.238 38.487 0.135 0.000 1.003 1037 N HN 0.431 nan 8.380 nan 0.000 0.424 1038 A N 0.204 123.091 122.820 0.112 0.000 1.930 1038 A HA -0.048 4.246 4.320 -0.043 0.000 0.217 1038 A C 2.223 179.782 177.584 -0.042 0.000 1.175 1038 A CA 0.948 53.046 52.037 0.101 0.000 0.627 1038 A CB -0.660 18.447 19.000 0.179 0.000 0.815 1038 A HN 0.363 nan 8.150 nan 0.000 0.443 1039 I N 0.342 120.752 120.570 -0.266 0.000 2.202 1039 I HA -0.239 3.905 4.170 -0.043 0.000 0.242 1039 I C 2.420 178.279 176.117 -0.430 0.000 1.091 1039 I CA 1.696 62.655 61.300 -0.567 0.000 1.368 1039 I CB -0.323 37.149 38.000 -0.881 0.000 1.058 1039 I HN 0.571 nan 8.210 nan 0.000 0.410 1040 I N -2.085 118.280 120.570 -0.343 0.000 2.676 1040 I HA -0.189 3.955 4.170 -0.043 0.000 0.259 1040 I C 2.300 178.161 176.117 -0.427 0.000 1.194 1040 I CA 1.580 62.642 61.300 -0.397 0.000 1.473 1040 I CB -0.597 37.170 38.000 -0.387 0.000 1.096 1040 I HN 0.240 nan 8.210 nan 0.000 0.443 1041 H N 1.903 120.914 119.070 -0.099 0.000 2.451 1041 H HA 0.185 4.713 4.556 -0.047 0.000 0.294 1041 H C 1.206 176.517 175.328 -0.027 0.000 1.028 1041 H CA 0.992 57.012 56.048 -0.046 0.000 1.349 1041 H CB 0.376 30.124 29.762 -0.023 0.000 1.444 1041 H HN 0.436 nan 8.280 nan 0.000 0.538 1042 K N -0.260 120.176 120.400 0.060 0.000 2.402 1042 K HA 0.298 4.592 4.320 -0.043 0.000 0.204 1042 K C 0.333 176.960 176.600 0.045 0.000 1.056 1042 K CA 0.335 56.661 56.287 0.065 0.000 1.069 1042 K CB 2.262 34.815 32.500 0.089 0.000 0.888 1042 K HN 0.289 nan 8.250 nan 0.000 0.546 1043 G N 1.272 110.045 108.800 -0.044 0.000 2.707 1043 G HA2 -0.225 3.709 3.960 -0.043 0.000 0.686 1043 G HA3 -0.225 3.709 3.960 -0.043 0.000 0.686 1043 G C -0.830 174.051 174.900 -0.032 0.000 1.315 1043 G CA -1.079 43.996 45.100 -0.041 0.000 0.832 1043 G HN 0.038 nan 8.290 nan 0.000 0.573 1044 F N 1.960 121.963 119.950 0.089 0.000 2.471 1044 F HA 0.508 5.003 4.527 -0.053 0.000 0.353 1044 F C 1.090 177.043 175.800 0.255 0.000 1.113 1044 F CA 1.273 59.395 58.000 0.203 0.000 1.262 1044 F CB 1.277 40.348 39.000 0.119 0.000 1.146 1044 F HN 0.899 nan 8.300 nan 0.000 0.578 1045 D N -0.418 120.297 120.400 0.525 0.000 2.759 1045 D HA 0.153 4.767 4.640 -0.043 0.000 0.321 1045 D C 0.483 176.833 176.300 0.082 0.000 1.267 1045 D CA -0.693 53.428 54.000 0.203 0.000 0.933 1045 D CB 0.307 41.159 40.800 0.086 0.000 1.431 1045 D HN 0.329 nan 8.370 nan 0.000 0.504 1046 E N 0.532 120.746 120.200 0.024 0.000 2.169 1046 E HA -0.294 4.031 4.350 -0.043 0.000 0.202 1046 E C 1.433 177.991 176.600 -0.071 0.000 1.016 1046 E CA 1.210 57.612 56.400 0.003 0.000 0.817 1046 E CB -0.542 29.157 29.700 -0.001 0.000 0.736 1046 E HN 0.521 nan 8.360 nan 0.000 0.462 1047 R N 0.046 120.390 120.500 -0.260 0.000 2.285 1047 R HA -0.042 4.272 4.340 -0.043 0.000 0.213 1047 R C 1.205 177.288 176.300 -0.361 0.000 1.068 1047 R CA 1.095 56.964 56.100 -0.385 0.000 1.004 1047 R CB -0.318 29.633 30.300 -0.581 0.000 0.873 1047 R HN 0.514 nan 8.270 nan 0.000 0.467 1048 H N -0.723 118.432 119.070 0.142 0.000 2.586 1048 H HA 0.314 4.871 4.556 0.003 0.000 0.273 1048 H C 0.323 175.844 175.328 0.321 0.000 0.997 1048 H CA -0.341 55.892 56.048 0.307 0.000 1.177 1048 H CB 0.604 30.579 29.762 0.355 0.000 1.471 1048 H HN 0.118 nan 8.280 nan 0.000 0.538 1049 A N 0.953 123.951 122.820 0.297 0.000 2.407 1049 A HA 0.066 4.360 4.320 -0.043 0.000 0.248 1049 A C -0.696 177.103 177.584 0.359 0.000 1.082 1049 A CA -0.253 51.961 52.037 0.296 0.000 0.785 1049 A CB -0.130 18.995 19.000 0.209 0.000 1.020 1049 A HN 0.623 nan 8.150 nan 0.000 0.489 1050 Y N 4.078 124.500 120.300 0.203 0.000 2.594 1050 Y HA 0.239 4.759 4.550 -0.049 0.000 0.342 1050 Y C 0.537 176.497 175.900 0.101 0.000 1.010 1050 Y CA -1.230 56.914 58.100 0.074 0.000 1.270 1050 Y CB 0.271 38.606 38.460 -0.208 0.000 1.125 1050 Y HN 0.584 nan 8.280 nan 0.000 0.513 1051 I N 4.443 125.163 120.570 0.251 0.000 2.264 1051 I HA -0.193 3.951 4.170 -0.043 0.000 0.248 1051 I C 2.164 178.236 176.117 -0.075 0.000 1.111 1051 I CA 1.526 62.884 61.300 0.096 0.000 1.382 1051 I CB -1.339 36.727 38.000 0.110 0.000 1.060 1051 I HN 0.800 nan 8.210 nan 0.000 0.418 1052 G N 0.370 109.038 108.800 -0.221 0.000 3.314 1052 G HA2 0.283 4.217 3.960 -0.043 0.000 0.238 1052 G HA3 0.283 4.217 3.960 -0.043 0.000 0.238 1052 G C 0.865 175.247 174.900 -0.863 0.000 1.184 1052 G CA 0.161 45.036 45.100 -0.375 0.000 0.806 1052 G HN 0.471 nan 8.290 nan 0.000 0.536 1053 G N -0.192 107.831 108.800 -1.294 0.000 2.636 1053 G HA2 0.294 4.228 3.960 -0.043 0.000 0.246 1053 G HA3 0.294 4.228 3.960 -0.043 0.000 0.246 1053 G C 1.228 175.906 174.900 -0.370 0.000 1.216 1053 G CA -0.563 43.869 45.100 -1.114 0.000 0.854 1053 G HN 0.067 nan 8.290 nan 0.000 0.572 1054 M N 0.316 119.705 119.600 -0.352 0.000 2.346 1054 M HA 0.002 4.457 4.480 -0.043 0.000 0.263 1054 M C 0.720 176.687 176.300 -0.555 0.000 1.064 1054 M CA 1.338 56.327 55.300 -0.518 0.000 1.083 1054 M CB -0.528 31.519 32.600 -0.922 0.000 1.399 1054 M HN 0.502 nan 8.290 nan 0.000 0.435 1055 F N 0.119 120.205 119.950 0.227 0.000 2.735 1055 F HA 0.540 5.039 4.527 -0.046 0.000 0.304 1055 F C 1.339 177.267 175.800 0.213 0.000 1.119 1055 F CA -0.135 57.977 58.000 0.186 0.000 1.280 1055 F CB -0.384 38.708 39.000 0.152 0.000 0.994 1055 F HN 0.265 nan 8.300 nan 0.000 0.520 1056 G N 0.924 109.873 108.800 0.248 0.000 2.728 1056 G HA2 0.107 4.041 3.960 -0.043 0.000 0.294 1056 G HA3 0.107 4.041 3.960 -0.043 0.000 0.294 1056 G C -0.239 174.829 174.900 0.281 0.000 1.342 1056 G CA -0.755 44.463 45.100 0.197 0.000 0.866 1056 G HN 0.658 nan 8.290 nan 0.000 0.534 1057 A N 0.575 123.529 122.820 0.223 0.000 2.545 1057 A HA 0.706 5.001 4.320 -0.043 0.000 0.297 1057 A C 1.099 178.866 177.584 0.305 0.000 1.340 1057 A CA 1.646 53.815 52.037 0.220 0.000 1.016 1057 A CB -0.601 18.479 19.000 0.134 0.000 1.122 1057 A HN 2.433 nan 8.150 nan 0.000 0.537 1058 G N 0.813 109.791 108.800 0.297 0.000 2.827 1058 G HA2 0.569 4.503 3.960 -0.043 0.000 0.296 1058 G HA3 0.569 4.503 3.960 -0.043 0.000 0.296 1058 G C -0.943 174.044 174.900 0.146 0.000 1.362 1058 G CA -0.800 44.300 45.100 0.001 0.000 0.809 1058 G HN 0.518 nan 8.290 nan 0.000 0.522 1059 I N 0.791 121.331 120.570 -0.051 0.000 2.321 1059 I HA 0.319 4.463 4.170 -0.043 0.000 0.291 1059 I C -0.983 175.082 176.117 -0.087 0.000 0.998 1059 I CA -0.502 60.817 61.300 0.032 0.000 1.227 1059 I CB 1.033 38.986 38.000 -0.079 0.000 1.368 1059 I HN 0.319 nan 8.210 nan 0.000 0.466 1060 Y N 5.682 125.901 120.300 -0.134 0.000 2.361 1060 Y HA 0.568 5.088 4.550 -0.049 0.000 0.332 1060 Y C -0.317 175.405 175.900 -0.296 0.000 1.101 1060 Y CA -0.367 57.698 58.100 -0.058 0.000 1.137 1060 Y CB 1.423 39.877 38.460 -0.010 0.000 1.207 1060 Y HN 0.343 nan 8.280 nan 0.000 0.463 1061 F N 0.929 121.034 119.950 0.258 0.000 2.603 1061 F HA 0.823 5.322 4.527 -0.046 0.000 0.317 1061 F C -0.340 175.648 175.800 0.313 0.000 1.066 1061 F CA -1.055 57.111 58.000 0.276 0.000 0.941 1061 F CB 1.935 41.031 39.000 0.160 0.000 1.291 1061 F HN 0.434 nan 8.300 nan 0.000 0.472 1062 A N 0.811 123.951 122.820 0.534 0.000 2.475 1062 A HA 0.561 4.856 4.320 -0.043 0.000 0.301 1062 A C 0.112 178.011 177.584 0.525 0.000 1.059 1062 A CA -0.564 51.749 52.037 0.459 0.000 0.710 1062 A CB 1.370 20.591 19.000 0.368 0.000 1.288 1062 A HN 0.885 nan 8.150 nan 0.000 0.408 1063 E N 0.798 121.269 120.200 0.453 0.000 2.107 1063 E HA -0.105 4.220 4.350 -0.043 0.000 0.191 1063 E C -0.135 176.732 176.600 0.445 0.000 0.982 1063 E CA 0.797 57.463 56.400 0.442 0.000 0.809 1063 E CB -0.028 29.873 29.700 0.336 0.000 0.756 1063 E HN 0.740 nan 8.360 nan 0.000 0.459 1064 N N 0.924 119.815 118.700 0.319 0.000 2.401 1064 N HA -0.022 4.692 4.740 -0.043 0.000 0.255 1064 N C 0.878 176.461 175.510 0.121 0.000 1.110 1064 N CA -0.188 52.989 53.050 0.210 0.000 0.949 1064 N CB 1.144 39.746 38.487 0.192 0.000 1.110 1064 N HN 0.026 nan 8.380 nan 0.000 0.490 1065 S N 1.088 116.650 115.700 -0.230 0.000 2.400 1065 S HA -0.250 4.194 4.470 -0.043 0.000 0.232 1065 S C 1.904 176.446 174.600 -0.098 0.000 1.025 1065 S CA 1.494 59.289 58.200 -0.675 0.000 0.993 1065 S CB -0.420 62.097 63.200 -1.137 0.000 0.808 1065 S HN 0.600 nan 8.310 nan 0.000 0.478 1066 S N 1.797 117.596 115.700 0.164 0.000 2.447 1066 S HA -0.008 4.436 4.470 -0.043 0.000 0.233 1066 S C 1.709 176.425 174.600 0.192 0.000 1.006 1066 S CA 1.069 59.478 58.200 0.348 0.000 0.957 1066 S CB -0.419 63.041 63.200 0.434 0.000 0.773 1066 S HN 0.512 nan 8.310 nan 0.000 0.507 1067 K N 2.232 122.800 120.400 0.280 0.000 2.001 1067 K HA 0.088 4.382 4.320 -0.043 0.000 0.208 1067 K C 2.202 178.937 176.600 0.225 0.000 1.048 1067 K CA 1.940 58.384 56.287 0.262 0.000 0.932 1067 K CB -1.107 31.608 32.500 0.359 0.000 0.715 1067 K HN 0.333 nan 8.250 nan 0.000 0.437 1068 S N 0.886 116.701 115.700 0.192 0.000 2.383 1068 S HA -0.184 4.260 4.470 -0.043 0.000 0.229 1068 S C 1.739 176.400 174.600 0.101 0.000 1.030 1068 S CA 1.577 59.866 58.200 0.148 0.000 1.002 1068 S CB -0.710 62.577 63.200 0.144 0.000 0.829 1068 S HN 0.568 nan 8.310 nan 0.000 0.467 1069 N N 1.450 120.187 118.700 0.062 0.000 2.205 1069 N HA -0.172 4.542 4.740 -0.043 0.000 0.186 1069 N C 1.626 177.119 175.510 -0.029 0.000 1.015 1069 N CA 1.233 54.311 53.050 0.047 0.000 0.862 1069 N CB -0.250 38.328 38.487 0.153 0.000 0.986 1069 N HN 0.484 nan 8.380 nan 0.000 0.429 1070 Q N -1.639 118.121 119.800 -0.066 0.000 2.364 1070 Q HA -0.139 4.176 4.340 -0.043 0.000 0.209 1070 Q C 0.561 176.277 176.000 -0.474 0.000 0.977 1070 Q CA 0.968 56.608 55.803 -0.271 0.000 0.885 1070 Q CB 0.004 28.505 28.738 -0.395 0.000 0.941 1070 Q HN 0.655 nan 8.270 nan 0.000 0.464 1071 Y N -1.422 118.773 120.300 -0.176 0.000 2.481 1071 Y HA 0.014 4.539 4.550 -0.043 0.000 0.247 1071 Y C 1.966 177.703 175.900 -0.272 0.000 1.151 1071 Y CA -0.187 57.772 58.100 -0.236 0.000 1.238 1071 Y CB 0.445 38.733 38.460 -0.286 0.000 1.179 1071 Y HN -0.002 nan 8.280 nan 0.000 0.524 1072 V N -2.233 117.565 119.914 -0.193 0.000 2.392 1072 V HA -0.283 3.811 4.120 -0.043 0.000 0.249 1072 V C 1.112 176.973 176.094 -0.390 0.000 1.059 1072 V CA 1.845 63.936 62.300 -0.348 0.000 1.051 1072 V CB -0.843 30.689 31.823 -0.485 0.000 0.658 1072 V HN 0.305 nan 8.190 nan 0.000 0.455 1073 Y N 2.165 122.374 120.300 -0.152 0.000 2.524 1073 Y HA 0.668 5.191 4.550 -0.044 0.000 0.266 1073 Y C 1.239 177.035 175.900 -0.173 0.000 1.180 1073 Y CA -0.229 57.776 58.100 -0.158 0.000 1.244 1073 Y CB 0.090 38.465 38.460 -0.142 0.000 1.125 1073 Y HN 0.677 nan 8.280 nan 0.000 0.524 1074 G N -0.403 108.342 108.800 -0.091 0.000 2.343 1074 G HA2 -0.048 3.886 3.960 -0.043 0.000 0.465 1074 G HA3 -0.048 3.886 3.960 -0.043 0.000 0.465 1074 G C -1.278 173.524 174.900 -0.163 0.000 1.282 1074 G CA -1.304 43.720 45.100 -0.127 0.000 0.996 1074 G HN -0.141 nan 8.290 nan 0.000 0.521 1075 I N 1.885 122.367 120.570 -0.147 0.000 2.683 1075 I HA 0.356 4.500 4.170 -0.043 0.000 0.286 1075 I C 1.920 177.900 176.117 -0.228 0.000 1.175 1075 I CA 1.672 62.848 61.300 -0.207 0.000 1.429 1075 I CB -0.149 37.764 38.000 -0.146 0.000 1.371 1075 I HN 2.260 nan 8.210 nan 0.000 0.569 1076 G N 4.960 113.535 108.800 -0.375 0.000 2.168 1076 G HA2 -0.155 3.779 3.960 -0.043 0.000 0.257 1076 G HA3 -0.155 3.779 3.960 -0.043 0.000 0.257 1076 G C 1.065 175.842 174.900 -0.205 0.000 0.997 1076 G CA 0.602 45.558 45.100 -0.241 0.000 0.708 1076 G HN 1.716 nan 8.290 nan 0.000 0.520 1077 G N -1.788 106.851 108.800 -0.268 0.000 2.179 1077 G HA2 0.234 4.168 3.960 -0.043 0.000 0.260 1077 G HA3 0.234 4.168 3.960 -0.043 0.000 0.260 1077 G C 1.786 176.644 174.900 -0.071 0.000 0.977 1077 G CA 0.631 45.641 45.100 -0.149 0.000 0.641 1077 G HN 2.736 nan 8.290 nan 0.000 0.533 1078 G N -0.729 108.021 108.800 -0.084 0.000 2.611 1078 G HA2 -0.026 3.908 3.960 -0.043 0.000 0.301 1078 G HA3 -0.026 3.908 3.960 -0.043 0.000 0.301 1078 G C 1.127 175.985 174.900 -0.069 0.000 1.233 1078 G CA 2.435 47.501 45.100 -0.056 0.000 0.993 1078 G HN 2.121 nan 8.290 nan 0.000 0.553 1079 T N -0.727 113.778 114.554 -0.081 0.000 3.223 1079 T HA 0.584 4.908 4.350 -0.043 0.000 0.259 1079 T C 1.754 176.350 174.700 -0.174 0.000 1.015 1079 T CA 1.157 63.192 62.100 -0.108 0.000 0.908 1079 T CB -0.106 68.709 68.868 -0.088 0.000 1.054 1079 T HN 2.703 nan 8.240 nan 0.000 0.567 1080 G N 1.459 110.139 108.800 -0.201 0.000 2.642 1080 G HA2 -0.245 3.689 3.960 -0.043 0.000 0.231 1080 G HA3 -0.245 3.689 3.960 -0.043 0.000 0.231 1080 G C 0.270 174.668 174.900 -0.837 0.000 1.338 1080 G CA -0.499 44.381 45.100 -0.366 0.000 0.883 1080 G HN 1.543 nan 8.290 nan 0.000 0.570 1081 C N 0.105 118.785 119.300 -1.033 0.000 2.634 1081 C HA 0.510 4.944 4.460 -0.043 0.000 0.417 1081 C C 0.298 174.974 174.990 -0.523 0.000 1.334 1081 C CA -0.186 58.164 59.018 -1.114 0.000 1.829 1081 C CB 0.863 28.285 27.740 -0.529 0.000 2.665 1081 C HN 0.839 nan 8.230 nan 0.000 0.614 1082 P HA -0.080 nan 4.420 nan 0.000 0.222 1082 P C 1.485 178.667 177.300 -0.197 0.000 1.147 1082 P CA 1.277 64.249 63.100 -0.213 0.000 0.790 1082 P CB -0.028 31.595 31.700 -0.129 0.000 0.780 1083 V N -0.402 119.373 119.914 -0.231 0.000 2.446 1083 V HA -0.099 3.995 4.120 -0.043 0.000 0.244 1083 V C 1.802 177.632 176.094 -0.439 0.000 1.039 1083 V CA 1.818 63.909 62.300 -0.349 0.000 1.045 1083 V CB -1.291 30.253 31.823 -0.466 0.000 0.681 1083 V HN 0.176 nan 8.190 nan 0.000 0.459 1084 H N -0.874 118.112 119.070 -0.140 0.000 2.755 1084 H HA 0.290 4.820 4.556 -0.043 0.000 0.273 1084 H C 0.362 175.607 175.328 -0.139 0.000 1.055 1084 H CA -0.461 55.515 56.048 -0.120 0.000 1.191 1084 H CB 0.330 30.027 29.762 -0.108 0.000 1.536 1084 H HN 0.056 nan 8.280 nan 0.000 0.529 1085 K N 1.458 121.806 120.400 -0.087 0.000 3.077 1085 K HA -0.196 4.098 4.320 -0.043 0.000 0.264 1085 K C -0.881 175.642 176.600 -0.128 0.000 1.008 1085 K CA 0.709 56.918 56.287 -0.130 0.000 0.740 1085 K CB -1.370 31.073 32.500 -0.095 0.000 1.273 1085 K HN 0.457 nan 8.250 nan 0.000 0.477 1086 D N 0.224 120.532 120.400 -0.154 0.000 2.471 1086 D HA 0.242 4.857 4.640 -0.043 0.000 0.245 1086 D C 0.965 177.145 176.300 -0.199 0.000 1.116 1086 D CA -0.627 53.278 54.000 -0.158 0.000 0.853 1086 D CB 0.726 41.443 40.800 -0.140 0.000 1.123 1086 D HN 0.025 nan 8.370 nan 0.000 0.540 1087 R N 1.449 121.841 120.500 -0.181 0.000 2.189 1087 R HA -0.025 4.290 4.340 -0.043 0.000 0.223 1087 R C 1.100 177.331 176.300 -0.116 0.000 1.092 1087 R CA 0.518 56.541 56.100 -0.130 0.000 0.989 1087 R CB 0.185 30.375 30.300 -0.183 0.000 0.876 1087 R HN 0.155 nan 8.270 nan 0.000 0.457 1088 S N 0.127 115.708 115.700 -0.197 0.000 2.561 1088 S HA 0.070 4.514 4.470 -0.043 0.000 0.245 1088 S C 0.088 174.335 174.600 -0.589 0.000 1.001 1088 S CA -0.621 57.385 58.200 -0.324 0.000 1.002 1088 S CB -0.268 62.769 63.200 -0.272 0.000 0.805 1088 S HN 0.341 nan 8.310 nan 0.000 0.458 1089 C N 1.925 121.010 119.300 -0.359 0.000 2.596 1089 C HA 0.155 4.589 4.460 -0.043 0.000 0.414 1089 C C 1.034 175.798 174.990 -0.378 0.000 1.396 1089 C CA 0.169 58.983 59.018 -0.341 0.000 1.698 1089 C CB -1.324 26.314 27.740 -0.169 0.000 2.572 1089 C HN 0.706 nan 8.230 nan 0.000 0.604 1090 Y N 3.997 124.262 120.300 -0.058 0.000 2.458 1090 Y HA 0.264 4.789 4.550 -0.042 0.000 0.256 1090 Y C 1.545 177.432 175.900 -0.021 0.000 1.159 1090 Y CA 0.126 58.208 58.100 -0.029 0.000 1.261 1090 Y CB -0.300 38.147 38.460 -0.021 0.000 1.119 1090 Y HN 0.608 nan 8.280 nan 0.000 0.524 1091 I N -2.071 118.536 120.570 0.061 0.000 2.685 1091 I HA -0.040 4.105 4.170 -0.043 0.000 0.251 1091 I C 0.576 176.768 176.117 0.124 0.000 1.102 1091 I CA 0.143 61.486 61.300 0.071 0.000 1.442 1091 I CB -0.141 37.855 38.000 -0.005 0.000 1.194 1091 I HN -0.070 nan 8.210 nan 0.000 0.448 1092 C N 1.898 121.259 119.300 0.102 0.000 2.653 1092 C HA 0.068 4.502 4.460 -0.043 0.000 0.421 1092 C C 0.653 175.739 174.990 0.160 0.000 1.334 1092 C CA -0.278 58.814 59.018 0.123 0.000 1.885 1092 C CB -1.101 26.709 27.740 0.118 0.000 2.645 1092 C HN 0.321 nan 8.230 nan 0.000 0.601 1093 H N 2.667 121.713 119.070 -0.039 0.000 2.848 1093 H HA 0.241 4.771 4.556 -0.044 0.000 0.317 1093 H C 0.292 175.494 175.328 -0.211 0.000 1.046 1093 H CA -0.007 55.965 56.048 -0.128 0.000 1.470 1093 H CB 0.663 30.381 29.762 -0.073 0.000 1.483 1093 H HN 0.559 nan 8.280 nan 0.000 0.548 1094 R N 2.260 122.514 120.500 -0.411 0.000 2.787 1094 R HA 0.343 4.657 4.340 -0.043 0.000 0.271 1094 R C -0.520 175.435 176.300 -0.575 0.000 0.993 1094 R CA -0.793 54.921 56.100 -0.645 0.000 0.993 1094 R CB 1.722 31.316 30.300 -1.177 0.000 1.155 1094 R HN 0.634 nan 8.270 nan 0.000 0.486 1095 Q N 1.346 120.979 119.800 -0.279 0.000 2.372 1095 Q HA 0.522 4.836 4.340 -0.043 0.000 0.273 1095 Q C -1.170 174.903 176.000 0.122 0.000 1.078 1095 Q CA -0.670 55.132 55.803 -0.002 0.000 0.806 1095 Q CB 2.735 31.468 28.738 -0.007 0.000 1.332 1095 Q HN 0.307 nan 8.270 nan 0.000 0.435 1096 L N 1.948 123.296 121.223 0.208 0.000 2.333 1096 L HA 0.603 4.917 4.340 -0.043 0.000 0.263 1096 L C -1.071 175.915 176.870 0.194 0.000 1.014 1096 L CA -1.022 53.916 54.840 0.163 0.000 0.820 1096 L CB 1.962 44.067 42.059 0.077 0.000 1.352 1096 L HN 0.413 nan 8.230 nan 0.000 0.421 1097 L N 1.419 122.802 121.223 0.266 0.000 2.309 1097 L HA 0.418 4.732 4.340 -0.043 0.000 0.282 1097 L C -1.098 176.034 176.870 0.436 0.000 1.036 1097 L CA -0.403 54.618 54.840 0.302 0.000 0.806 1097 L CB 1.773 44.009 42.059 0.295 0.000 1.220 1097 L HN 0.325 nan 8.230 nan 0.000 0.429 1098 F N 3.006 123.059 119.950 0.172 0.000 2.361 1098 F HA 0.491 4.992 4.527 -0.043 0.000 0.364 1098 F C -0.380 175.465 175.800 0.074 0.000 1.117 1098 F CA -1.012 56.985 58.000 -0.005 0.000 1.071 1098 F CB 0.729 39.672 39.000 -0.094 0.000 1.188 1098 F HN 0.359 nan 8.300 nan 0.000 0.464 1099 C N 5.588 124.781 119.300 -0.178 0.000 2.561 1099 C HA 0.577 5.011 4.460 -0.043 0.000 0.319 1099 C C 0.034 174.809 174.990 -0.358 0.000 1.198 1099 C CA -1.098 57.837 59.018 -0.138 0.000 1.665 1099 C CB 1.805 29.607 27.740 0.104 0.000 2.258 1099 C HN 0.842 nan 8.230 nan 0.000 0.493 1100 R N 1.484 121.810 120.500 -0.290 0.000 2.234 1100 R HA 0.622 4.936 4.340 -0.043 0.000 0.324 1100 R C -1.439 174.626 176.300 -0.391 0.000 1.054 1100 R CA 0.014 55.917 56.100 -0.328 0.000 0.912 1100 R CB 0.460 30.618 30.300 -0.238 0.000 1.030 1100 R HN 0.665 nan 8.270 nan 0.000 0.455 1101 V N 3.750 123.450 119.914 -0.356 0.000 2.531 1101 V HA 0.254 4.349 4.120 -0.043 0.000 0.301 1101 V C -0.174 175.786 176.094 -0.224 0.000 1.034 1101 V CA -0.778 61.283 62.300 -0.397 0.000 0.865 1101 V CB 2.144 33.500 31.823 -0.778 0.000 0.995 1101 V HN 0.769 nan 8.190 nan 0.000 0.424 1102 T N 6.059 120.543 114.554 -0.118 0.000 2.728 1102 T HA 0.429 4.754 4.350 -0.043 0.000 0.296 1102 T C 1.045 175.613 174.700 -0.221 0.000 0.940 1102 T CA -0.083 61.903 62.100 -0.191 0.000 1.013 1102 T CB 0.708 69.421 68.868 -0.258 0.000 0.912 1102 T HN 0.466 nan 8.240 nan 0.000 0.484 1103 L N 2.844 123.923 121.223 -0.241 0.000 2.408 1103 L HA 0.266 4.580 4.340 -0.043 0.000 0.215 1103 L C 1.944 178.759 176.870 -0.092 0.000 1.081 1103 L CA 0.207 54.951 54.840 -0.161 0.000 0.840 1103 L CB -0.740 41.207 42.059 -0.186 0.000 1.002 1103 L HN 0.934 nan 8.230 nan 0.000 0.468 1104 G N 1.224 109.889 108.800 -0.225 0.000 2.594 1104 G HA2 -0.412 3.522 3.960 -0.043 0.000 0.297 1104 G HA3 -0.412 3.522 3.960 -0.043 0.000 0.297 1104 G C 0.138 175.046 174.900 0.012 0.000 1.273 1104 G CA 0.265 45.225 45.100 -0.234 0.000 0.974 1104 G HN 0.294 nan 8.290 nan 0.000 0.552 1105 K N 0.599 121.163 120.400 0.273 0.000 2.338 1105 K HA 0.466 4.760 4.320 -0.043 0.000 0.290 1105 K C -0.027 176.718 176.600 0.241 0.000 1.069 1105 K CA 0.531 56.926 56.287 0.179 0.000 0.941 1105 K CB 0.207 32.732 32.500 0.043 0.000 1.023 1105 K HN 0.534 nan 8.250 nan 0.000 0.477 1106 S N 4.531 120.372 115.700 0.235 0.000 2.451 1106 S HA 0.297 4.741 4.470 -0.043 0.000 0.301 1106 S C -0.942 173.855 174.600 0.327 0.000 1.116 1106 S CA -0.800 57.558 58.200 0.263 0.000 1.093 1106 S CB 0.298 63.602 63.200 0.174 0.000 1.017 1106 S HN 0.523 nan 8.310 nan 0.000 0.482 1107 F N 6.163 126.190 119.950 0.129 0.000 2.472 1107 F HA 0.377 4.879 4.527 -0.041 0.000 0.364 1107 F C -0.118 175.632 175.800 -0.084 0.000 1.090 1107 F CA -0.446 57.486 58.000 -0.114 0.000 1.188 1107 F CB 0.355 39.099 39.000 -0.425 0.000 1.105 1107 F HN 0.430 nan 8.300 nan 0.000 0.536 1108 L N 6.607 127.519 121.223 -0.519 0.000 2.278 1108 L HA 0.222 4.536 4.340 -0.043 0.000 0.287 1108 L C -0.723 175.939 176.870 -0.347 0.000 1.072 1108 L CA -0.422 54.196 54.840 -0.369 0.000 0.819 1108 L CB 0.889 42.778 42.059 -0.283 0.000 1.176 1108 L HN 0.653 nan 8.230 nan 0.000 0.435 1109 Q N 4.474 124.177 119.800 -0.161 0.000 2.348 1109 Q HA 0.373 4.687 4.340 -0.043 0.000 0.265 1109 Q C -1.374 174.640 176.000 0.023 0.000 0.998 1109 Q CA -0.193 55.665 55.803 0.092 0.000 0.831 1109 Q CB 1.139 29.996 28.738 0.198 0.000 1.251 1109 Q HN 0.372 nan 8.270 nan 0.000 0.456 1110 F N 1.836 121.824 119.950 0.064 0.000 2.396 1110 F HA 0.578 5.079 4.527 -0.043 0.000 0.343 1110 F C 0.737 176.612 175.800 0.126 0.000 1.104 1110 F CA 0.092 58.131 58.000 0.064 0.000 1.161 1110 F CB 1.608 40.629 39.000 0.034 0.000 1.146 1110 F HN 0.486 nan 8.300 nan 0.000 0.522 1111 S N 1.692 117.541 115.700 0.248 0.000 2.588 1111 S HA 0.780 5.224 4.470 -0.043 0.000 0.269 1111 S C -0.677 174.022 174.600 0.164 0.000 1.157 1111 S CA -0.591 57.744 58.200 0.226 0.000 0.824 1111 S CB 0.947 64.330 63.200 0.306 0.000 1.126 1111 S HN 0.850 nan 8.310 nan 0.000 0.464 1116 A N 0.546 123.383 122.820 0.029 0.000 2.256 1116 A HA 0.651 4.946 4.320 -0.043 0.000 0.276 1116 A C -0.046 177.307 177.584 -0.384 0.000 1.259 1116 A CA 0.316 52.272 52.037 -0.135 0.000 0.813 1116 A CB -0.286 18.697 19.000 -0.027 0.000 1.200 1116 A HN 0.987 nan 8.150 nan 0.000 0.506 1117 H N -1.292 117.595 119.070 -0.305 0.000 2.621 1117 H HA 0.461 4.995 4.556 -0.037 0.000 0.360 1117 H C 0.065 174.920 175.328 -0.788 0.000 1.163 1117 H CA -0.381 55.445 56.048 -0.369 0.000 1.194 1117 H CB 1.609 31.254 29.762 -0.195 0.000 1.649 1117 H HN 0.608 nan 8.280 nan 0.000 0.532 1118 S N 2.614 118.040 115.700 -0.457 0.000 2.576 1118 S HA 0.059 4.503 4.470 -0.043 0.000 0.272 1118 S C -2.155 172.290 174.600 -0.259 0.000 1.352 1118 S CA -0.934 57.039 58.200 -0.377 0.000 1.021 1118 S CB 0.098 63.300 63.200 0.003 0.000 0.887 1118 S HN 0.466 nan 8.310 nan 0.000 0.542 1119 P HA 0.139 nan 4.420 nan 0.000 0.265 1119 P C -2.488 174.779 177.300 -0.056 0.000 1.187 1119 P CA -0.852 62.078 63.100 -0.284 0.000 0.766 1119 P CB -0.526 30.794 31.700 -0.633 0.000 0.820 1120 P HA -0.051 nan 4.420 nan 0.000 0.261 1120 P C 1.028 178.401 177.300 0.121 0.000 1.165 1120 P CA 1.780 64.884 63.100 0.006 0.000 0.759 1120 P CB -0.073 31.621 31.700 -0.010 0.000 0.772 1121 G N 1.260 110.047 108.800 -0.021 0.000 2.148 1121 G HA2 -0.229 3.705 3.960 -0.043 0.000 0.254 1121 G HA3 -0.229 3.705 3.960 -0.043 0.000 0.254 1121 G C -0.076 174.592 174.900 -0.386 0.000 0.981 1121 G CA 0.049 45.057 45.100 -0.153 0.000 0.670 1121 G HN 0.676 nan 8.290 nan 0.000 0.528 1122 H N -2.353 116.587 119.070 -0.217 0.000 2.797 1122 H HA 0.718 5.248 4.556 -0.044 0.000 0.372 1122 H C 0.527 175.637 175.328 -0.363 0.000 1.168 1122 H CA -0.638 55.290 56.048 -0.200 0.000 1.163 1122 H CB 1.310 31.091 29.762 0.032 0.000 1.778 1122 H HN 0.268 nan 8.280 nan 0.000 0.551 1123 H N -0.896 118.266 119.070 0.154 0.000 2.755 1123 H HA 0.341 4.870 4.556 -0.045 0.000 0.273 1123 H C -0.142 175.270 175.328 0.140 0.000 1.055 1123 H CA 0.407 56.513 56.048 0.097 0.000 1.191 1123 H CB 0.797 30.561 29.762 0.003 0.000 1.536 1123 H HN 0.542 nan 8.280 nan 0.000 0.529 1124 S N -0.900 114.970 115.700 0.283 0.000 2.636 1124 S HA 0.529 4.973 4.470 -0.043 0.000 0.266 1124 S C -1.553 173.200 174.600 0.255 0.000 1.147 1124 S CA -0.970 57.379 58.200 0.249 0.000 0.815 1124 S CB 1.485 64.763 63.200 0.131 0.000 1.119 1124 S HN -0.097 nan 8.310 nan 0.000 0.470 1125 V N 1.137 121.157 119.914 0.177 0.000 2.656 1125 V HA 0.686 4.780 4.120 -0.043 0.000 0.307 1125 V C -0.502 175.539 176.094 -0.090 0.000 1.051 1125 V CA -0.420 61.921 62.300 0.068 0.000 0.893 1125 V CB 2.093 33.919 31.823 0.006 0.000 0.999 1125 V HN 1.033 nan 8.190 nan 0.000 0.426 1126 T N 3.169 117.635 114.554 -0.146 0.000 2.758 1126 T HA 0.490 4.814 4.350 -0.043 0.000 0.285 1126 T C 0.387 174.765 174.700 -0.537 0.000 0.981 1126 T CA -0.262 61.647 62.100 -0.319 0.000 0.965 1126 T CB 1.289 70.061 68.868 -0.159 0.000 0.927 1126 T HN 0.936 nan 8.240 nan 0.000 0.448 1127 G N 3.285 111.694 108.800 -0.652 0.000 2.457 1127 G HA2 0.355 4.289 3.960 -0.043 0.000 0.316 1127 G HA3 0.355 4.289 3.960 -0.043 0.000 0.316 1127 G C -0.051 174.704 174.900 -0.241 0.000 1.030 1127 G CA -0.675 44.168 45.100 -0.427 0.000 1.073 1127 G HN 0.575 nan 8.290 nan 0.000 0.430 1128 R N 3.590 123.939 120.500 -0.252 0.000 2.347 1128 R HA 0.199 4.513 4.340 -0.043 0.000 0.304 1128 R C -2.227 174.026 176.300 -0.079 0.000 1.072 1128 R CA -1.393 54.559 56.100 -0.246 0.000 0.980 1128 R CB 1.072 31.081 30.300 -0.484 0.000 0.986 1128 R HN 0.359 nan 8.270 nan 0.000 0.448 1129 P HA -0.049 nan 4.420 nan 0.000 0.262 1129 P C 0.105 177.435 177.300 0.050 0.000 1.199 1129 P CA 0.299 63.416 63.100 0.028 0.000 0.763 1129 P CB 1.060 32.773 31.700 0.023 0.000 0.790 1130 S N 1.899 117.653 115.700 0.091 0.000 2.603 1130 S HA 0.114 4.559 4.470 -0.043 0.000 0.232 1130 S C 0.936 175.589 174.600 0.090 0.000 1.016 1130 S CA 0.504 58.777 58.200 0.122 0.000 0.976 1130 S CB -0.444 62.868 63.200 0.188 0.000 0.921 1130 S HN 0.309 nan 8.310 nan 0.000 0.516 1131 V N -1.211 118.744 119.914 0.068 0.000 3.165 1131 V HA 0.482 4.576 4.120 -0.043 0.000 0.231 1131 V C 0.196 176.311 176.094 0.035 0.000 1.365 1131 V CA 0.354 62.684 62.300 0.049 0.000 1.286 1131 V CB -0.666 31.183 31.823 0.045 0.000 1.081 1131 V HN 0.348 nan 8.190 nan 0.000 0.477 1132 N N 2.329 121.048 118.700 0.032 0.000 2.448 1132 N HA 0.289 5.003 4.740 -0.043 0.000 0.250 1132 N C 1.288 176.806 175.510 0.013 0.000 1.136 1132 N CA 0.706 53.765 53.050 0.014 0.000 0.953 1132 N CB 0.784 39.274 38.487 0.005 0.000 1.251 1132 N HN 0.519 nan 8.380 nan 0.000 0.502 1133 G N 2.770 111.576 108.800 0.011 0.000 2.516 1133 G HA2 -0.175 3.759 3.960 -0.043 0.000 0.221 1133 G HA3 -0.175 3.759 3.960 -0.043 0.000 0.221 1133 G C 1.133 176.034 174.900 0.002 0.000 1.107 1133 G CA 0.608 45.715 45.100 0.011 0.000 0.747 1133 G HN 0.629 nan 8.290 nan 0.000 0.567 1134 L N 0.003 121.219 121.223 -0.012 0.000 2.616 1134 L HA 0.378 4.693 4.340 -0.043 0.000 0.229 1134 L C 1.581 178.436 176.870 -0.024 0.000 1.110 1134 L CA -0.312 54.515 54.840 -0.022 0.000 0.884 1134 L CB 0.087 42.121 42.059 -0.041 0.000 1.115 1134 L HN 0.174 nan 8.230 nan 0.000 0.481 1135 A N 1.181 123.989 122.820 -0.019 0.000 2.440 1135 A HA 0.469 4.763 4.320 -0.043 0.000 0.251 1135 A C 0.115 177.712 177.584 0.021 0.000 1.089 1135 A CA -0.228 51.804 52.037 -0.008 0.000 0.779 1135 A CB 0.229 19.233 19.000 0.007 0.000 1.022 1135 A HN 0.169 nan 8.150 nan 0.000 0.492 1136 L N 1.293 122.544 121.223 0.046 0.000 2.454 1136 L HA 0.538 4.852 4.340 -0.043 0.000 0.256 1136 L C 1.131 178.032 176.870 0.051 0.000 1.136 1136 L CA -0.653 54.228 54.840 0.067 0.000 0.804 1136 L CB 0.699 42.828 42.059 0.117 0.000 1.181 1136 L HN 0.813 nan 8.230 nan 0.000 0.469 1137 A N 0.678 123.506 122.820 0.014 0.000 2.406 1137 A HA 0.311 4.606 4.320 -0.043 0.000 0.243 1137 A C -0.248 177.243 177.584 -0.155 0.000 1.082 1137 A CA -0.117 51.830 52.037 -0.150 0.000 0.786 1137 A CB 0.142 18.951 19.000 -0.318 0.000 1.029 1137 A HN 0.765 nan 8.150 nan 0.000 0.495 1138 E N -0.802 119.224 120.200 -0.290 0.000 2.244 1138 E HA 0.608 4.932 4.350 -0.043 0.000 0.266 1138 E C -1.823 174.485 176.600 -0.487 0.000 0.914 1138 E CA -0.290 56.034 56.400 -0.127 0.000 0.794 1138 E CB 1.816 31.613 29.700 0.162 0.000 1.210 1138 E HN 0.609 nan 8.360 nan 0.000 0.414 1139 Y N -0.523 119.828 120.300 0.086 0.000 2.553 1139 Y HA 0.519 5.042 4.550 -0.045 0.000 0.347 1139 Y C -0.687 175.154 175.900 -0.098 0.000 1.019 1139 Y CA -1.028 57.053 58.100 -0.033 0.000 1.032 1139 Y CB 1.870 40.324 38.460 -0.009 0.000 1.284 1139 Y HN 0.175 nan 8.280 nan 0.000 0.466 1140 V N 4.230 124.074 119.914 -0.117 0.000 2.638 1140 V HA 0.571 4.665 4.120 -0.043 0.000 0.306 1140 V C -0.395 175.473 176.094 -0.375 0.000 1.052 1140 V CA -0.856 61.196 62.300 -0.412 0.000 0.885 1140 V CB 1.819 33.202 31.823 -0.734 0.000 0.999 1140 V HN 0.686 nan 8.190 nan 0.000 0.424 1141 I N 0.654 120.986 120.570 -0.396 0.000 2.797 1141 I HA 0.617 4.761 4.170 -0.043 0.000 0.307 1141 I C -0.619 175.155 176.117 -0.572 0.000 1.033 1141 I CA -0.669 60.438 61.300 -0.322 0.000 1.071 1141 I CB 2.312 40.249 38.000 -0.105 0.000 1.255 1141 I HN 0.540 nan 8.210 nan 0.000 0.445 1142 Y N 1.827 122.150 120.300 0.038 0.000 2.557 1142 Y HA 0.432 4.953 4.550 -0.049 0.000 0.247 1142 Y C 0.203 176.132 175.900 0.047 0.000 1.164 1142 Y CA -0.466 57.655 58.100 0.035 0.000 1.218 1142 Y CB 0.543 39.015 38.460 0.020 0.000 1.210 1142 Y HN 0.344 nan 8.280 nan 0.000 0.529 1143 R N -0.335 120.245 120.500 0.133 0.000 2.532 1143 R HA 0.349 4.663 4.340 -0.043 0.000 0.297 1143 R C 0.912 177.275 176.300 0.104 0.000 0.984 1143 R CA -0.273 55.899 56.100 0.120 0.000 0.884 1143 R CB 1.657 32.026 30.300 0.114 0.000 1.182 1143 R HN 0.287 nan 8.270 nan 0.000 0.442 1144 G N 1.889 110.773 108.800 0.141 0.000 2.448 1144 G HA2 -0.256 3.678 3.960 -0.043 0.000 0.219 1144 G HA3 -0.256 3.678 3.960 -0.043 0.000 0.219 1144 G C 0.687 175.718 174.900 0.219 0.000 1.127 1144 G CA 0.597 45.823 45.100 0.210 0.000 0.766 1144 G HN 0.542 nan 8.290 nan 0.000 0.552 1145 E N 0.273 120.571 120.200 0.164 0.000 2.418 1145 E HA -0.011 4.313 4.350 -0.043 0.000 0.197 1145 E C 2.112 178.804 176.600 0.153 0.000 1.026 1145 E CA 0.369 56.866 56.400 0.162 0.000 0.862 1145 E CB -0.061 29.697 29.700 0.096 0.000 0.799 1145 E HN 0.476 nan 8.360 nan 0.000 0.518 1146 Q N -0.102 119.756 119.800 0.097 0.000 2.415 1146 Q HA 0.254 4.568 4.340 -0.043 0.000 0.206 1146 Q C -0.381 175.706 176.000 0.145 0.000 0.946 1146 Q CA 0.043 55.877 55.803 0.051 0.000 0.951 1146 Q CB 0.503 29.220 28.738 -0.036 0.000 1.026 1146 Q HN 0.188 nan 8.270 nan 0.000 0.510 1147 A N 0.111 123.035 122.820 0.174 0.000 2.515 1147 A HA 0.553 4.847 4.320 -0.043 0.000 0.298 1147 A C -2.089 175.570 177.584 0.125 0.000 1.059 1147 A CA -0.527 51.486 52.037 -0.040 0.000 0.698 1147 A CB 1.028 19.772 19.000 -0.427 0.000 1.289 1147 A HN 0.232 nan 8.150 nan 0.000 0.404 1148 Y N 3.368 123.481 120.300 -0.312 0.000 2.361 1148 Y HA 0.600 5.125 4.550 -0.043 0.000 0.337 1148 Y C -2.471 173.418 175.900 -0.017 0.000 0.965 1148 Y CA -2.434 55.569 58.100 -0.162 0.000 1.091 1148 Y CB 2.716 40.926 38.460 -0.417 0.000 1.182 1148 Y HN 0.461 nan 8.280 nan 0.000 0.450 1149 P HA 0.097 nan 4.420 nan 0.000 0.260 1149 P C -0.159 176.869 177.300 -0.453 0.000 1.651 1149 P CA 0.380 63.294 63.100 -0.310 0.000 1.139 1149 P CB 0.925 32.396 31.700 -0.383 0.000 1.756 1150 E N 2.338 122.395 120.200 -0.238 0.000 2.112 1150 E HA -0.074 4.250 4.350 -0.043 0.000 0.190 1150 E C -0.317 175.984 176.600 -0.499 0.000 0.979 1150 E CA 0.920 57.148 56.400 -0.287 0.000 0.814 1150 E CB 0.061 29.612 29.700 -0.248 0.000 0.762 1150 E HN 0.397 nan 8.360 nan 0.000 0.460 1151 Y N -0.228 120.083 120.300 0.020 0.000 2.391 1151 Y HA 0.355 4.879 4.550 -0.042 0.000 0.341 1151 Y C -0.815 175.116 175.900 0.052 0.000 0.965 1151 Y CA -1.182 56.951 58.100 0.055 0.000 1.067 1151 Y CB 1.569 40.108 38.460 0.130 0.000 1.199 1151 Y HN -0.075 nan 8.280 nan 0.000 0.450 1152 L N 5.322 126.639 121.223 0.157 0.000 2.257 1152 L HA 0.592 4.906 4.340 -0.043 0.000 0.290 1152 L C -1.112 175.822 176.870 0.107 0.000 1.044 1152 L CA -0.303 54.599 54.840 0.103 0.000 0.810 1152 L CB 0.121 42.202 42.059 0.036 0.000 1.193 1152 L HN 0.530 nan 8.230 nan 0.000 0.425 1153 I N 4.648 125.279 120.570 0.100 0.000 2.362 1153 I HA 0.324 4.468 4.170 -0.043 0.000 0.289 1153 I C -0.190 175.999 176.117 0.119 0.000 0.994 1153 I CA -0.345 60.984 61.300 0.049 0.000 1.158 1153 I CB 1.598 39.574 38.000 -0.040 0.000 1.315 1153 I HN 0.524 nan 8.210 nan 0.000 0.451 1154 T N 6.327 120.930 114.554 0.083 0.000 2.767 1154 T HA 0.592 4.916 4.350 -0.043 0.000 0.284 1154 T C -0.816 173.913 174.700 0.047 0.000 0.973 1154 T CA -0.389 61.739 62.100 0.046 0.000 0.996 1154 T CB 0.677 69.545 68.868 0.001 0.000 0.927 1154 T HN 0.530 nan 8.240 nan 0.000 0.456 1155 Y N 0.387 120.572 120.300 -0.192 0.000 2.689 1155 Y HA 0.699 5.222 4.550 -0.044 0.000 0.333 1155 Y C -1.231 174.577 175.900 -0.154 0.000 1.208 1155 Y CA -1.525 56.456 58.100 -0.198 0.000 1.055 1155 Y CB 1.284 39.580 38.460 -0.273 0.000 1.304 1155 Y HN 0.414 nan 8.280 nan 0.000 0.455 1156 Q N 2.460 122.244 119.800 -0.027 0.000 2.345 1156 Q HA 0.597 4.911 4.340 -0.043 0.000 0.268 1156 Q C -0.651 175.479 176.000 0.217 0.000 1.054 1156 Q CA -1.253 54.544 55.803 -0.010 0.000 0.835 1156 Q CB 3.169 31.932 28.738 0.042 0.000 1.339 1156 Q HN 0.738 nan 8.270 nan 0.000 0.447 1157 I N -1.546 119.091 120.570 0.112 0.000 2.638 1157 I HA 0.313 4.457 4.170 -0.043 0.000 0.286 1157 I C -0.445 175.814 176.117 0.237 0.000 1.088 1157 I CA -0.270 61.044 61.300 0.025 0.000 1.397 1157 I CB 0.479 38.251 38.000 -0.379 0.000 1.414 1157 I HN 0.429 nan 8.210 nan 0.000 0.566 1158 M N 5.292 125.013 119.600 0.202 0.000 2.300 1158 M HA 0.395 4.849 4.480 -0.043 0.000 0.348 1158 M C 0.035 176.351 176.300 0.027 0.000 1.151 1158 M CA -0.549 54.824 55.300 0.121 0.000 1.046 1158 M CB 1.636 34.272 32.600 0.060 0.000 1.647 1158 M HN 0.629 nan 8.290 nan 0.000 0.451 1159 R N 3.875 124.110 120.500 -0.441 0.000 2.421 1159 R HA 0.239 4.553 4.340 -0.043 0.000 0.305 1159 R C -2.384 173.768 176.300 -0.245 0.000 1.039 1159 R CA -1.134 54.524 56.100 -0.735 0.000 1.003 1159 R CB 0.178 29.847 30.300 -1.052 0.000 0.959 1159 R HN 0.305 nan 8.270 nan 0.000 0.427 1160 P HA -0.015 nan 4.420 nan 0.000 0.268 1160 P C -0.619 176.637 177.300 -0.074 0.000 1.208 1160 P CA 0.067 63.134 63.100 -0.055 0.000 0.777 1160 P CB 0.620 32.308 31.700 -0.020 0.000 0.875 1161 E N 0.000 120.167 120.200 -0.054 0.000 2.725 1161 E HA 0.000 4.324 4.350 -0.043 0.000 0.291 1161 E CA 0.000 56.370 56.400 -0.050 0.000 0.976 1161 E CB 0.000 29.677 29.700 -0.039 0.000 0.812 1161 E HN 0.000 nan 8.360 nan 0.000 0.440