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 3kr8_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 AMXXAHSPPG HHSVTGRPSV NGLALAEYVI YRGEQAYPEY DATA SEQUENCE LITYQIMRPE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 952 G HA2 0.000 nan 3.960 nan 0.000 0.244 952 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 952 G C 0.000 174.959 174.900 0.099 0.000 0.946 952 G CA 0.000 45.155 45.100 0.092 0.000 0.502 953 T N 1.540 116.177 114.554 0.137 0.000 2.856 953 T HA 0.591 4.942 4.350 0.001 0.000 0.292 953 T C 0.055 174.787 174.700 0.053 0.000 0.980 953 T CA 0.373 62.503 62.100 0.050 0.000 1.091 953 T CB 1.616 70.418 68.868 -0.110 0.000 0.936 953 T HN 0.153 nan 8.240 nan 0.000 0.503 954 I N 3.338 123.918 120.570 0.017 0.000 2.474 954 I HA 0.418 4.588 4.170 0.001 0.000 0.294 954 I C -0.599 175.511 176.117 -0.012 0.000 1.005 954 I CA -0.747 60.562 61.300 0.015 0.000 1.113 954 I CB 1.563 39.573 38.000 0.015 0.000 1.289 954 I HN 0.333 nan 8.210 nan 0.000 0.436 955 L N 6.666 127.886 121.223 -0.004 0.000 2.313 955 L HA 0.546 4.886 4.340 0.001 0.000 0.283 955 L C -0.815 176.062 176.870 0.012 0.000 1.013 955 L CA -0.733 54.102 54.840 -0.008 0.000 0.816 955 L CB 1.460 43.517 42.059 -0.005 0.000 1.236 955 L HN 0.341 nan 8.230 nan 0.000 0.419 956 I N 2.192 122.771 120.570 0.015 0.000 2.362 956 I HA 0.274 4.445 4.170 0.001 0.000 0.289 956 I C -0.341 175.811 176.117 0.058 0.000 0.994 956 I CA -0.659 60.658 61.300 0.029 0.000 1.158 956 I CB 1.535 39.545 38.000 0.017 0.000 1.315 956 I HN 0.467 nan 8.210 nan 0.000 0.451 957 D N 6.229 126.670 120.400 0.067 0.000 2.382 957 D HA 0.346 4.986 4.640 0.001 0.000 0.245 957 D C 0.102 176.477 176.300 0.126 0.000 1.120 957 D CA 0.039 54.101 54.000 0.102 0.000 0.890 957 D CB 1.107 41.961 40.800 0.090 0.000 1.201 957 D HN 0.277 nan 8.370 nan 0.000 0.433 958 L N 1.176 122.522 121.223 0.204 0.000 2.307 958 L HA 0.248 4.589 4.340 0.001 0.000 0.282 958 L C 0.850 177.849 176.870 0.215 0.000 1.051 958 L CA -0.734 54.252 54.840 0.243 0.000 0.804 958 L CB 1.436 43.706 42.059 0.352 0.000 1.197 958 L HN 0.276 nan 8.230 nan 0.000 0.431 959 S N 3.235 118.973 115.700 0.063 0.000 2.564 959 S HA 0.201 4.671 4.470 0.001 0.000 0.278 959 S C -1.540 172.826 174.600 -0.389 0.000 1.333 959 S CA -1.093 57.041 58.200 -0.110 0.000 1.048 959 S CB 0.927 64.082 63.200 -0.076 0.000 0.900 959 S HN 0.406 nan 8.310 nan 0.000 0.505 960 P HA -0.023 nan 4.420 nan 0.000 0.225 960 P C 0.279 177.272 177.300 -0.512 0.000 1.148 960 P CA 0.899 63.198 63.100 -1.337 0.000 0.779 960 P CB 0.028 31.172 31.700 -0.927 0.000 0.780 961 D N -1.311 118.926 120.400 -0.271 0.000 2.349 961 D HA -0.026 4.615 4.640 0.001 0.000 0.215 961 D C 0.459 176.730 176.300 -0.049 0.000 1.016 961 D CA 0.580 54.508 54.000 -0.119 0.000 0.870 961 D CB -0.089 40.660 40.800 -0.085 0.000 0.917 961 D HN 0.198 nan 8.370 nan 0.000 0.524 962 D N 1.063 121.445 120.400 -0.030 0.000 2.304 962 D HA 0.054 4.694 4.640 0.001 0.000 0.250 962 D C 1.017 177.378 176.300 0.102 0.000 1.107 962 D CA -0.177 53.853 54.000 0.051 0.000 0.885 962 D CB 1.433 42.289 40.800 0.092 0.000 1.192 962 D HN -0.179 nan 8.370 nan 0.000 0.436 963 K N 2.119 122.569 120.400 0.083 0.000 2.148 963 K HA -0.146 4.174 4.320 0.001 0.000 0.204 963 K C 1.656 178.319 176.600 0.105 0.000 1.050 963 K CA 0.760 57.099 56.287 0.086 0.000 0.942 963 K CB 0.201 32.737 32.500 0.059 0.000 0.724 963 K HN 0.513 nan 8.250 nan 0.000 0.446 964 E N 0.293 120.563 120.200 0.116 0.000 2.058 964 E HA -0.238 4.112 4.350 0.001 0.000 0.194 964 E C 1.749 178.413 176.600 0.106 0.000 0.997 964 E CA 1.235 57.705 56.400 0.118 0.000 0.801 964 E CB -0.102 29.692 29.700 0.157 0.000 0.746 964 E HN 0.247 nan 8.360 nan 0.000 0.450 965 F N 1.510 121.464 119.950 0.007 0.000 2.102 965 F HA -0.206 4.321 4.527 0.001 0.000 0.298 965 F C 2.257 178.034 175.800 -0.037 0.000 1.105 965 F CA 1.849 59.840 58.000 -0.015 0.000 1.239 965 F CB -0.163 38.841 39.000 0.006 0.000 0.991 965 F HN 0.033 nan 8.300 nan 0.000 0.474 966 Q N -0.367 119.620 119.800 0.312 0.000 2.124 966 Q HA -0.172 4.168 4.340 0.001 0.000 0.202 966 Q C 2.469 178.498 176.000 0.049 0.000 0.977 966 Q CA 1.998 57.918 55.803 0.196 0.000 0.850 966 Q CB -0.329 28.498 28.738 0.148 0.000 0.901 966 Q HN 0.554 nan 8.270 nan 0.000 0.429 967 S N -0.427 115.284 115.700 0.018 0.000 2.387 967 S HA -0.069 4.401 4.470 0.001 0.000 0.226 967 S C 2.084 176.620 174.600 -0.106 0.000 1.026 967 S CA 0.852 59.042 58.200 -0.017 0.000 0.972 967 S CB -0.479 62.730 63.200 0.015 0.000 0.814 967 S HN 0.136 nan 8.310 nan 0.000 0.477 968 V N 2.632 122.420 119.914 -0.209 0.000 2.295 968 V HA -0.191 3.930 4.120 0.001 0.000 0.246 968 V C 2.848 178.727 176.094 -0.359 0.000 1.049 968 V CA 2.300 64.367 62.300 -0.388 0.000 1.024 968 V CB -1.011 30.466 31.823 -0.576 0.000 0.648 968 V HN 0.693 nan 8.190 nan 0.000 0.447 969 E N 0.413 120.421 120.200 -0.319 0.000 2.058 969 E HA -0.324 4.027 4.350 0.001 0.000 0.194 969 E C 2.139 178.668 176.600 -0.118 0.000 0.997 969 E CA 1.884 58.146 56.400 -0.230 0.000 0.801 969 E CB -0.172 29.447 29.700 -0.135 0.000 0.746 969 E HN 0.613 nan 8.360 nan 0.000 0.450 970 E N 0.553 120.711 120.200 -0.070 0.000 2.150 970 E HA -0.208 4.142 4.350 0.001 0.000 0.193 970 E C 1.820 178.404 176.600 -0.028 0.000 0.985 970 E CA 1.446 57.832 56.400 -0.024 0.000 0.814 970 E CB -0.156 29.546 29.700 0.003 0.000 0.752 970 E HN 0.276 nan 8.360 nan 0.000 0.466 971 E N -0.382 119.778 120.200 -0.067 0.000 2.051 971 E HA -0.167 4.183 4.350 0.001 0.000 0.192 971 E C 1.873 178.478 176.600 0.008 0.000 0.991 971 E CA 1.460 57.840 56.400 -0.034 0.000 0.799 971 E CB -0.185 29.401 29.700 -0.190 0.000 0.748 971 E HN 0.243 nan 8.360 nan 0.000 0.449 972 M N 0.224 119.760 119.600 -0.107 0.000 2.082 972 M HA -0.215 4.266 4.480 0.001 0.000 0.258 972 M C 2.146 178.435 176.300 -0.017 0.000 1.071 972 M CA 1.771 56.915 55.300 -0.261 0.000 1.103 972 M CB -1.054 31.318 32.600 -0.381 0.000 1.307 972 M HN 0.219 nan 8.290 nan 0.000 0.409 973 Q N -0.319 119.508 119.800 0.043 0.000 2.079 973 Q HA -0.091 4.250 4.340 0.001 0.000 0.200 973 Q C 2.068 178.089 176.000 0.034 0.000 0.974 973 Q CA 1.993 57.849 55.803 0.089 0.000 0.840 973 Q CB -0.692 28.083 28.738 0.061 0.000 0.898 973 Q HN 0.689 nan 8.270 nan 0.000 0.430 974 S N 0.242 115.957 115.700 0.025 0.000 2.515 974 S HA -0.048 4.422 4.470 0.001 0.000 0.231 974 S C 1.650 176.268 174.600 0.030 0.000 0.987 974 S CA 1.151 59.365 58.200 0.024 0.000 0.936 974 S CB -0.322 62.897 63.200 0.032 0.000 0.766 974 S HN 0.415 nan 8.310 nan 0.000 0.528 975 T N -0.682 113.892 114.554 0.033 0.000 3.176 975 T HA 0.433 4.783 4.350 0.001 0.000 0.263 975 T C 0.151 174.865 174.700 0.024 0.000 1.021 975 T CA -0.462 61.665 62.100 0.046 0.000 0.905 975 T CB -0.172 68.756 68.868 0.099 0.000 1.057 975 T HN 0.107 nan 8.240 nan 0.000 0.558 976 V N 3.435 123.352 119.914 0.004 0.000 2.572 976 V HA 0.459 4.579 4.120 0.001 0.000 0.291 976 V C 0.556 176.603 176.094 -0.077 0.000 1.039 976 V CA -0.448 61.831 62.300 -0.034 0.000 1.055 976 V CB 0.130 31.869 31.823 -0.141 0.000 0.969 976 V HN 0.740 nan 8.190 nan 0.000 0.482 977 R N 3.115 123.555 120.500 -0.099 0.000 2.869 977 R HA 0.656 4.996 4.340 0.001 0.000 0.263 977 R C -0.858 175.307 176.300 -0.226 0.000 1.066 977 R CA -1.036 54.961 56.100 -0.170 0.000 0.960 977 R CB 1.708 31.894 30.300 -0.190 0.000 1.221 977 R HN 0.529 nan 8.270 nan 0.000 0.474 978 E N 1.188 121.258 120.200 -0.217 0.000 2.366 978 E HA 0.136 4.487 4.350 0.001 0.000 0.266 978 E C -0.576 175.848 176.600 -0.293 0.000 1.051 978 E CA -0.205 56.090 56.400 -0.176 0.000 0.884 978 E CB 0.659 30.287 29.700 -0.119 0.000 1.006 978 E HN 0.357 nan 8.360 nan 0.000 0.417 979 H N 1.414 120.439 119.070 -0.075 0.000 2.569 979 H HA 0.235 4.792 4.556 0.000 0.000 0.357 979 H C 0.605 175.925 175.328 -0.014 0.000 1.153 979 H CA -0.573 55.458 56.048 -0.028 0.000 1.193 979 H CB 1.569 31.321 29.762 -0.017 0.000 1.602 979 H HN 0.426 nan 8.280 nan 0.000 0.523 980 R N 0.486 121.038 120.500 0.087 0.000 2.285 980 R HA -0.093 4.248 4.340 0.001 0.000 0.213 980 R C 0.524 176.857 176.300 0.054 0.000 1.068 980 R CA 1.197 57.326 56.100 0.049 0.000 1.004 980 R CB 0.054 30.378 30.300 0.040 0.000 0.873 980 R HN 0.569 nan 8.270 nan 0.000 0.467 981 D N -0.506 119.945 120.400 0.085 0.000 2.328 981 D HA 0.026 4.667 4.640 0.001 0.000 0.226 981 D C 1.061 177.408 176.300 0.078 0.000 1.066 981 D CA 0.528 54.568 54.000 0.065 0.000 0.861 981 D CB -0.009 40.840 40.800 0.082 0.000 0.912 981 D HN 0.181 nan 8.370 nan 0.000 0.521 982 G N -0.245 108.596 108.800 0.069 0.000 2.187 982 G HA2 -0.164 3.796 3.960 0.001 0.000 0.261 982 G HA3 -0.164 3.796 3.960 0.001 0.000 0.261 982 G C 1.166 176.108 174.900 0.069 0.000 1.000 982 G CA 0.542 45.676 45.100 0.058 0.000 0.718 982 G HN 1.431 nan 8.290 nan 0.000 0.519 983 G N -1.863 106.985 108.800 0.081 0.000 2.176 983 G HA2 -0.229 3.731 3.960 0.001 0.000 0.232 983 G HA3 -0.229 3.731 3.960 0.001 0.000 0.232 983 G C 0.721 175.663 174.900 0.071 0.000 0.986 983 G CA 1.436 46.578 45.100 0.069 0.000 0.643 983 G HN 1.609 nan 8.290 nan 0.000 0.522 984 H N 0.782 119.850 119.070 -0.002 0.000 2.289 984 H HA 0.052 4.608 4.556 0.001 0.000 0.294 984 H C 2.739 178.044 175.328 -0.039 0.000 1.095 984 H CA 3.579 59.616 56.048 -0.017 0.000 1.256 984 H CB -0.131 29.621 29.762 -0.018 0.000 1.359 984 H HN 0.673 nan 8.280 nan 0.000 0.487 985 A N -1.040 121.784 122.820 0.006 0.000 1.874 985 A HA 0.120 4.440 4.320 0.001 0.000 0.214 985 A C 2.491 180.003 177.584 -0.120 0.000 1.189 985 A CA 1.213 53.189 52.037 -0.101 0.000 0.615 985 A CB -0.717 18.207 19.000 -0.126 0.000 0.830 985 A HN 0.579 nan 8.150 nan 0.000 0.443 986 G N -2.180 106.577 108.800 -0.071 0.000 2.939 986 G HA2 0.481 4.441 3.960 0.001 0.000 0.216 986 G HA3 0.481 4.441 3.960 0.001 0.000 0.216 986 G C 0.741 175.704 174.900 0.105 0.000 1.125 986 G CA 0.640 45.742 45.100 0.003 0.000 0.766 986 G HN 1.675 nan 8.290 nan 0.000 0.541 987 G N -0.387 108.469 108.800 0.093 0.000 2.541 987 G HA2 -0.057 3.904 3.960 0.001 0.000 0.686 987 G HA3 -0.057 3.904 3.960 0.001 0.000 0.686 987 G C -0.835 174.228 174.900 0.272 0.000 1.286 987 G CA -0.705 44.468 45.100 0.121 0.000 0.894 987 G HN 0.458 nan 8.290 nan 0.000 0.575 988 I N 1.292 122.024 120.570 0.270 0.000 2.328 988 I HA 0.684 4.854 4.170 0.001 0.000 0.287 988 I C 0.087 176.461 176.117 0.427 0.000 1.012 988 I CA -0.436 61.012 61.300 0.246 0.000 1.195 988 I CB 0.561 38.678 38.000 0.196 0.000 1.350 988 I HN 0.728 nan 8.210 nan 0.000 0.464 989 F N 4.474 124.471 119.950 0.078 0.000 2.725 989 F HA 0.440 4.968 4.527 0.001 0.000 0.309 989 F C -0.629 175.137 175.800 -0.056 0.000 1.132 989 F CA -0.945 57.076 58.000 0.035 0.000 0.957 989 F CB 0.900 39.925 39.000 0.042 0.000 1.286 989 F HN 0.164 nan 8.300 nan 0.000 0.440 990 N N 0.938 119.612 118.700 -0.042 0.000 2.197 990 N HA 0.156 4.897 4.740 0.001 0.000 0.201 990 N C -0.615 174.840 175.510 -0.090 0.000 1.148 990 N CA 0.067 53.032 53.050 -0.142 0.000 0.883 990 N CB 0.793 39.232 38.487 -0.079 0.000 1.012 990 N HN 0.809 nan 8.380 nan 0.000 0.507 991 R N -1.083 119.426 120.500 0.015 0.000 2.728 991 R HA 0.339 4.679 4.340 0.001 0.000 0.274 991 R C -1.814 174.423 176.300 -0.106 0.000 1.030 991 R CA -0.696 55.344 56.100 -0.100 0.000 0.876 991 R CB 0.606 30.898 30.300 -0.014 0.000 1.259 991 R HN -0.242 nan 8.270 nan 0.000 0.468 992 Y N -0.123 120.226 120.300 0.081 0.000 2.528 992 Y HA 0.396 4.947 4.550 0.001 0.000 0.335 992 Y C -0.002 175.927 175.900 0.048 0.000 1.093 992 Y CA -1.095 57.025 58.100 0.034 0.000 1.134 992 Y CB 1.603 40.014 38.460 -0.081 0.000 1.253 992 Y HN 0.634 nan 8.280 nan 0.000 0.478 993 N N 1.997 120.838 118.700 0.236 0.000 2.462 993 N HA 0.241 4.982 4.740 0.001 0.000 0.242 993 N C -1.410 174.184 175.510 0.140 0.000 1.010 993 N CA -0.250 52.890 53.050 0.150 0.000 0.939 993 N CB 0.230 38.778 38.487 0.103 0.000 1.127 993 N HN 0.424 nan 8.380 nan 0.000 0.509 994 I N 5.019 125.658 120.570 0.116 0.000 2.396 994 I HA 0.065 4.235 4.170 0.001 0.000 0.289 994 I C 1.246 177.426 176.117 0.104 0.000 1.056 994 I CA 0.030 61.376 61.300 0.077 0.000 1.365 994 I CB 0.741 38.743 38.000 0.004 0.000 1.407 994 I HN 0.617 nan 8.210 nan 0.000 0.509 995 L N 5.109 126.362 121.223 0.049 0.000 2.362 995 L HA 0.225 4.565 4.340 0.001 0.000 0.204 995 L C 0.935 177.860 176.870 0.091 0.000 1.060 995 L CA 0.566 55.415 54.840 0.015 0.000 0.827 995 L CB 0.216 42.174 42.059 -0.168 0.000 1.027 995 L HN 0.554 nan 8.230 nan 0.000 0.474 996 K N 0.267 120.722 120.400 0.092 0.000 2.551 996 K HA 0.524 4.844 4.320 0.001 0.000 0.269 996 K C -1.865 174.783 176.600 0.080 0.000 0.949 996 K CA -0.555 55.824 56.287 0.154 0.000 0.849 996 K CB 2.620 35.179 32.500 0.099 0.000 1.411 996 K HN -0.124 nan 8.250 nan 0.000 0.432 997 I N 2.947 123.593 120.570 0.126 0.000 2.499 997 I HA 0.266 4.436 4.170 0.001 0.000 0.288 997 I C -0.931 175.269 176.117 0.138 0.000 1.048 997 I CA -0.651 60.655 61.300 0.010 0.000 1.062 997 I CB 2.281 40.103 38.000 -0.296 0.000 1.238 997 I HN 0.468 nan 8.210 nan 0.000 0.426 998 Q N 4.687 124.566 119.800 0.131 0.000 2.337 998 Q HA 0.425 4.765 4.340 0.001 0.000 0.266 998 Q C -0.850 175.221 176.000 0.118 0.000 1.023 998 Q CA -1.007 54.867 55.803 0.118 0.000 0.829 998 Q CB 3.132 31.910 28.738 0.066 0.000 1.306 998 Q HN 0.347 nan 8.270 nan 0.000 0.449 999 K N 1.460 121.903 120.400 0.071 0.000 2.339 999 K HA 0.228 4.548 4.320 0.001 0.000 0.286 999 K C -0.986 175.564 176.600 -0.084 0.000 1.050 999 K CA -0.229 56.022 56.287 -0.061 0.000 0.956 999 K CB 0.636 33.096 32.500 -0.067 0.000 0.990 999 K HN 0.335 nan 8.250 nan 0.000 0.475 1000 V N 5.606 125.439 119.914 -0.135 0.000 2.408 1000 V HA 0.153 4.273 4.120 0.001 0.000 0.267 1000 V C -0.418 175.661 176.094 -0.026 0.000 1.047 1000 V CA -0.738 61.488 62.300 -0.123 0.000 0.937 1000 V CB 0.475 32.156 31.823 -0.237 0.000 0.999 1000 V HN 0.835 nan 8.190 nan 0.000 0.472 1001 C N 5.174 124.471 119.300 -0.006 0.000 2.345 1001 C HA 0.658 5.118 4.460 0.001 0.000 0.323 1001 C C 0.137 175.179 174.990 0.086 0.000 1.276 1001 C CA -0.792 58.253 59.018 0.044 0.000 1.543 1001 C CB 0.595 28.318 27.740 -0.028 0.000 2.211 1001 C HN 0.890 nan 8.230 nan 0.000 0.493 1002 N N 2.159 120.971 118.700 0.186 0.000 2.752 1002 N HA 0.101 4.841 4.740 0.001 0.000 0.268 1002 N C 0.220 175.871 175.510 0.236 0.000 1.190 1002 N CA -0.294 52.867 53.050 0.184 0.000 0.897 1002 N CB 1.003 39.598 38.487 0.180 0.000 1.515 1002 N HN 0.783 nan 8.380 nan 0.000 0.567 1003 K N 2.806 123.297 120.400 0.151 0.000 2.026 1003 K HA -0.126 4.194 4.320 0.001 0.000 0.208 1003 K C 1.554 178.269 176.600 0.193 0.000 1.048 1003 K CA 1.257 57.643 56.287 0.165 0.000 0.929 1003 K CB 0.163 32.722 32.500 0.097 0.000 0.713 1003 K HN 0.499 nan 8.250 nan 0.000 0.439 1004 K N 0.769 121.256 120.400 0.145 0.000 2.009 1004 K HA -0.149 4.171 4.320 0.001 0.000 0.210 1004 K C 2.170 178.864 176.600 0.155 0.000 1.049 1004 K CA 1.581 57.940 56.287 0.119 0.000 0.929 1004 K CB -0.136 32.418 32.500 0.090 0.000 0.714 1004 K HN 0.164 nan 8.250 nan 0.000 0.440 1005 L N -0.135 121.225 121.223 0.227 0.000 2.141 1005 L HA -0.170 4.170 4.340 0.001 0.000 0.209 1005 L C 2.496 179.595 176.870 0.382 0.000 1.094 1005 L CA 0.945 55.965 54.840 0.299 0.000 0.763 1005 L CB -0.570 41.688 42.059 0.331 0.000 0.908 1005 L HN 0.512 nan 8.230 nan 0.000 0.437 1006 W N 1.837 123.214 121.300 0.129 0.000 2.358 1006 W HA -0.200 4.460 4.660 0.001 0.000 0.303 1006 W C 2.017 178.535 176.519 -0.002 0.000 1.208 1006 W CA 1.678 58.939 57.345 -0.141 0.000 1.274 1006 W CB 0.082 29.369 29.460 -0.288 0.000 1.138 1006 W HN 0.234 nan 8.180 nan 0.000 0.515 1007 E N -0.065 120.124 120.200 -0.018 0.000 2.106 1007 E HA -0.236 4.115 4.350 0.001 0.000 0.192 1007 E C 2.255 178.784 176.600 -0.118 0.000 0.984 1007 E CA 0.976 57.306 56.400 -0.116 0.000 0.806 1007 E CB -0.430 29.266 29.700 -0.006 0.000 0.750 1007 E HN 0.195 nan 8.360 nan 0.000 0.458 1008 R N 0.215 120.695 120.500 -0.033 0.000 2.083 1008 R HA -0.226 4.114 4.340 0.001 0.000 0.237 1008 R C 2.271 178.558 176.300 -0.022 0.000 1.137 1008 R CA 1.649 57.746 56.100 -0.006 0.000 0.951 1008 R CB -0.335 30.004 30.300 0.066 0.000 0.851 1008 R HN 0.278 nan 8.270 nan 0.000 0.434 1009 Y N 1.109 121.308 120.300 -0.168 0.000 2.114 1009 Y HA -0.245 4.305 4.550 0.000 0.000 0.284 1009 Y C 2.529 178.191 175.900 -0.396 0.000 1.143 1009 Y CA 2.406 60.351 58.100 -0.258 0.000 1.135 1009 Y CB -0.395 37.871 38.460 -0.323 0.000 0.980 1009 Y HN 0.251 nan 8.280 nan 0.000 0.499 1010 T N -2.352 111.786 114.554 -0.694 0.000 2.915 1010 T HA -0.237 4.114 4.350 0.001 0.000 0.269 1010 T C 1.911 176.367 174.700 -0.407 0.000 1.071 1010 T CA 1.620 63.307 62.100 -0.688 0.000 1.132 1010 T CB -0.790 67.686 68.868 -0.654 0.000 0.878 1010 T HN 0.624 nan 8.240 nan 0.000 0.479 1011 H N 1.334 120.188 119.070 -0.360 0.000 2.333 1011 H HA 0.078 4.635 4.556 0.000 0.000 0.302 1011 H C 2.615 177.789 175.328 -0.257 0.000 1.075 1011 H CA 1.575 57.475 56.048 -0.245 0.000 1.348 1011 H CB -0.093 29.570 29.762 -0.166 0.000 1.393 1011 H HN 0.219 nan 8.280 nan 0.000 0.509 1012 R N 1.435 121.829 120.500 -0.176 0.000 2.105 1012 R HA -0.118 4.223 4.340 0.001 0.000 0.239 1012 R C 2.677 178.743 176.300 -0.391 0.000 1.135 1012 R CA 1.766 57.719 56.100 -0.245 0.000 0.967 1012 R CB -0.668 29.528 30.300 -0.174 0.000 0.861 1012 R HN 0.336 nan 8.270 nan 0.000 0.442 1013 R N 0.161 120.336 120.500 -0.542 0.000 2.081 1013 R HA -0.114 4.226 4.340 0.001 0.000 0.235 1013 R C 2.097 178.151 176.300 -0.410 0.000 1.131 1013 R CA 1.834 57.598 56.100 -0.561 0.000 0.960 1013 R CB -0.201 29.652 30.300 -0.744 0.000 0.856 1013 R HN 0.173 nan 8.270 nan 0.000 0.436 1014 K N 0.572 120.745 120.400 -0.378 0.000 2.026 1014 K HA -0.189 4.132 4.320 0.001 0.000 0.208 1014 K C 1.821 178.239 176.600 -0.303 0.000 1.048 1014 K CA 1.989 58.092 56.287 -0.307 0.000 0.929 1014 K CB -0.005 32.319 32.500 -0.293 0.000 0.713 1014 K HN 0.279 nan 8.250 nan 0.000 0.439 1015 E N -0.064 119.927 120.200 -0.348 0.000 2.058 1015 E HA -0.193 4.157 4.350 0.001 0.000 0.194 1015 E C 1.973 178.403 176.600 -0.284 0.000 0.997 1015 E CA 1.582 57.809 56.400 -0.288 0.000 0.801 1015 E CB 0.014 29.554 29.700 -0.268 0.000 0.746 1015 E HN 0.098 nan 8.360 nan 0.000 0.450 1016 V N 0.605 120.297 119.914 -0.370 0.000 2.358 1016 V HA -0.245 3.875 4.120 0.001 0.000 0.246 1016 V C 2.390 178.213 176.094 -0.452 0.000 1.047 1016 V CA 1.767 63.729 62.300 -0.563 0.000 1.035 1016 V CB -0.423 31.015 31.823 -0.643 0.000 0.658 1016 V HN 0.255 nan 8.190 nan 0.000 0.452 1017 S N -0.356 115.140 115.700 -0.339 0.000 2.359 1017 S HA -0.276 4.194 4.470 0.001 0.000 0.224 1017 S C 1.990 176.475 174.600 -0.192 0.000 1.035 1017 S CA 2.208 60.263 58.200 -0.242 0.000 1.018 1017 S CB -0.233 62.846 63.200 -0.201 0.000 0.876 1017 S HN 0.724 nan 8.310 nan 0.000 0.448 1018 E N 0.206 120.291 120.200 -0.192 0.000 2.106 1018 E HA -0.105 4.245 4.350 0.001 0.000 0.192 1018 E C 2.122 178.606 176.600 -0.194 0.000 0.984 1018 E CA 1.153 57.461 56.400 -0.155 0.000 0.806 1018 E CB -0.106 29.514 29.700 -0.134 0.000 0.750 1018 E HN 0.640 nan 8.360 nan 0.000 0.458 1019 E N 0.472 120.550 120.200 -0.203 0.000 2.268 1019 E HA -0.118 4.232 4.350 0.001 0.000 0.195 1019 E C 0.989 177.377 176.600 -0.353 0.000 0.995 1019 E CA 0.446 56.727 56.400 -0.199 0.000 0.836 1019 E CB 0.052 29.742 29.700 -0.016 0.000 0.763 1019 E HN 0.013 nan 8.360 nan 0.000 0.491 1020 N N -0.016 118.498 118.700 -0.310 0.000 2.380 1020 N HA -0.033 4.707 4.740 0.001 0.000 0.255 1020 N C -1.171 174.220 175.510 -0.198 0.000 1.158 1020 N CA -0.057 52.844 53.050 -0.249 0.000 0.878 1020 N CB -0.066 38.384 38.487 -0.062 0.000 1.138 1020 N HN 0.081 nan 8.380 nan 0.000 0.509 1021 H N 0.574 119.655 119.070 0.018 0.000 2.750 1021 H HA -0.177 4.379 4.556 0.001 0.000 0.327 1021 H C -0.425 174.915 175.328 0.020 0.000 1.199 1021 H CA 0.819 56.874 56.048 0.012 0.000 1.149 1021 H CB -2.046 27.723 29.762 0.012 0.000 1.543 1021 H HN 0.413 nan 8.280 nan 0.000 0.427 1022 N N -0.463 118.255 118.700 0.029 0.000 2.738 1022 N HA -0.233 4.508 4.740 0.001 0.000 0.249 1022 N C -0.456 175.107 175.510 0.089 0.000 1.047 1022 N CA 1.436 54.501 53.050 0.024 0.000 0.707 1022 N CB -1.223 37.280 38.487 0.027 0.000 0.937 1022 N HN 0.788 nan 8.380 nan 0.000 0.545 1023 H N -1.023 118.008 119.070 -0.065 0.000 3.108 1023 H HA 0.603 5.159 4.556 0.000 0.000 0.301 1023 H C 0.642 175.911 175.328 -0.099 0.000 1.139 1023 H CA 0.149 56.161 56.048 -0.059 0.000 1.552 1023 H CB 0.576 30.327 29.762 -0.019 0.000 1.663 1023 H HN 0.119 nan 8.280 nan 0.000 0.517 1024 A N 3.667 126.302 122.820 -0.308 0.000 1.969 1024 A HA -0.110 4.210 4.320 0.001 0.000 0.218 1024 A C 1.162 178.433 177.584 -0.522 0.000 1.169 1024 A CA 1.073 52.885 52.037 -0.376 0.000 0.635 1024 A CB -0.411 18.429 19.000 -0.268 0.000 0.810 1024 A HN 0.863 nan 8.150 nan 0.000 0.445 1025 N N -0.381 117.801 118.700 -0.863 0.000 2.708 1025 N HA -0.168 4.572 4.740 0.001 0.000 0.255 1025 N C -0.328 174.993 175.510 -0.314 0.000 1.046 1025 N CA 1.110 53.758 53.050 -0.670 0.000 0.715 1025 N CB -1.485 36.670 38.487 -0.552 0.000 0.895 1025 N HN 0.793 nan 8.380 nan 0.000 0.545 1026 E N 0.813 120.880 120.200 -0.222 0.000 2.227 1026 E HA 0.322 4.672 4.350 0.001 0.000 0.282 1026 E C -0.142 176.361 176.600 -0.162 0.000 1.015 1026 E CA -0.571 55.727 56.400 -0.171 0.000 0.823 1026 E CB 0.565 30.206 29.700 -0.098 0.000 1.081 1026 E HN 0.178 nan 8.360 nan 0.000 0.396 1027 R N 3.145 123.506 120.500 -0.231 0.000 2.919 1027 R HA 0.496 4.836 4.340 0.001 0.000 0.260 1027 R C -0.438 175.682 176.300 -0.300 0.000 1.067 1027 R CA -1.049 54.900 56.100 -0.252 0.000 1.003 1027 R CB 1.000 31.085 30.300 -0.358 0.000 1.192 1027 R HN 0.597 nan 8.270 nan 0.000 0.488 1028 M N 2.309 121.725 119.600 -0.306 0.000 2.167 1028 M HA 0.502 4.982 4.480 0.001 0.000 0.333 1028 M C -0.731 175.323 176.300 -0.410 0.000 1.030 1028 M CA -0.326 54.633 55.300 -0.568 0.000 0.963 1028 M CB 0.785 32.911 32.600 -0.789 0.000 1.589 1028 M HN 0.381 nan 8.290 nan 0.000 0.431 1029 L N 2.396 123.372 121.223 -0.412 0.000 2.424 1029 L HA 0.611 4.951 4.340 0.001 0.000 0.258 1029 L C -0.957 175.983 176.870 0.116 0.000 0.995 1029 L CA -0.731 54.085 54.840 -0.041 0.000 0.821 1029 L CB 2.493 44.556 42.059 0.006 0.000 1.383 1029 L HN 0.394 nan 8.230 nan 0.000 0.410 1030 F N 0.066 120.317 119.950 0.502 0.000 2.389 1030 F HA 0.379 4.907 4.527 0.000 0.000 0.337 1030 F C 0.190 176.263 175.800 0.455 0.000 1.112 1030 F CA -0.025 58.245 58.000 0.450 0.000 1.192 1030 F CB 0.682 39.842 39.000 0.267 0.000 1.185 1030 F HN 0.373 nan 8.300 nan 0.000 0.552 1031 H N 0.329 119.669 119.070 0.451 0.000 2.782 1031 H HA 0.583 5.139 4.556 0.000 0.000 0.347 1031 H C -0.428 175.012 175.328 0.187 0.000 1.038 1031 H CA -0.621 55.558 56.048 0.218 0.000 1.255 1031 H CB 1.318 31.184 29.762 0.173 0.000 1.623 1031 H HN 0.741 nan 8.280 nan 0.000 0.525 1032 G N 2.161 110.821 108.800 -0.233 0.000 2.400 1032 G HA2 0.510 4.471 3.960 0.001 0.000 0.333 1032 G HA3 0.510 4.471 3.960 0.001 0.000 0.333 1032 G C -1.201 173.515 174.900 -0.307 0.000 1.143 1032 G CA -0.441 44.569 45.100 -0.149 0.000 0.914 1032 G HN 0.638 nan 8.290 nan 0.000 0.480 1033 S N 1.194 116.822 115.700 -0.121 0.000 2.580 1033 S HA 0.523 4.993 4.470 0.001 0.000 0.281 1033 S C -2.362 172.152 174.600 -0.143 0.000 1.129 1033 S CA -0.727 57.420 58.200 -0.088 0.000 0.862 1033 S CB 1.997 65.274 63.200 0.128 0.000 1.090 1033 S HN 0.204 nan 8.310 nan 0.000 0.451 1034 P HA 0.084 nan 4.420 nan 0.000 0.223 1034 P C 0.413 177.451 177.300 -0.437 0.000 1.144 1034 P CA 0.988 63.827 63.100 -0.436 0.000 0.783 1034 P CB -0.128 31.149 31.700 -0.705 0.000 0.771 1035 F N -2.140 117.834 119.950 0.039 0.000 2.641 1035 F HA 0.148 4.675 4.527 0.000 0.000 0.302 1035 F C 2.111 177.855 175.800 -0.094 0.000 1.098 1035 F CA -0.476 57.528 58.000 0.007 0.000 1.318 1035 F CB -1.251 37.796 39.000 0.079 0.000 1.035 1035 F HN -0.259 nan 8.300 nan 0.000 0.551 1036 V N 1.352 121.290 119.914 0.040 0.000 2.313 1036 V HA -0.376 3.744 4.120 0.001 0.000 0.253 1036 V C 2.088 178.152 176.094 -0.050 0.000 1.070 1036 V CA 2.547 64.834 62.300 -0.021 0.000 1.057 1036 V CB -0.186 31.638 31.823 0.001 0.000 0.653 1036 V HN 0.400 nan 8.190 nan 0.000 0.450 1037 N N 0.167 118.876 118.700 0.015 0.000 2.331 1037 N HA -0.007 4.733 4.740 0.001 0.000 0.180 1037 N C 1.736 177.302 175.510 0.094 0.000 1.019 1037 N CA 1.455 54.537 53.050 0.053 0.000 0.881 1037 N CB -0.363 38.176 38.487 0.086 0.000 0.972 1037 N HN 0.623 nan 8.380 nan 0.000 0.435 1038 A N 1.046 123.910 122.820 0.073 0.000 1.930 1038 A HA 0.071 4.391 4.320 0.001 0.000 0.215 1038 A C 2.270 179.807 177.584 -0.078 0.000 1.176 1038 A CA 0.443 52.523 52.037 0.071 0.000 0.632 1038 A CB -0.409 18.679 19.000 0.147 0.000 0.819 1038 A HN 0.125 nan 8.150 nan 0.000 0.445 1039 I N 0.667 121.057 120.570 -0.300 0.000 2.179 1039 I HA -0.257 3.913 4.170 0.001 0.000 0.242 1039 I C 2.406 178.267 176.117 -0.427 0.000 1.088 1039 I CA 1.735 62.702 61.300 -0.555 0.000 1.357 1039 I CB -0.397 37.074 38.000 -0.882 0.000 1.051 1039 I HN 0.557 nan 8.210 nan 0.000 0.409 1040 I N -1.985 118.371 120.570 -0.356 0.000 2.614 1040 I HA -0.225 3.945 4.170 0.001 0.000 0.258 1040 I C 2.244 178.112 176.117 -0.415 0.000 1.189 1040 I CA 1.722 62.782 61.300 -0.400 0.000 1.462 1040 I CB -0.583 37.185 38.000 -0.388 0.000 1.092 1040 I HN 0.260 nan 8.210 nan 0.000 0.442 1041 H N 1.304 120.309 119.070 -0.107 0.000 2.557 1041 H HA 0.254 4.810 4.556 0.000 0.000 0.281 1041 H C 1.328 176.637 175.328 -0.032 0.000 0.990 1041 H CA 0.686 56.703 56.048 -0.050 0.000 1.278 1041 H CB 0.458 30.205 29.762 -0.025 0.000 1.451 1041 H HN 0.397 nan 8.280 nan 0.000 0.516 1042 K N 0.196 120.631 120.400 0.060 0.000 2.373 1042 K HA 0.239 4.559 4.320 0.001 0.000 0.200 1042 K C 0.388 177.015 176.600 0.046 0.000 1.054 1042 K CA 0.422 56.749 56.287 0.067 0.000 1.065 1042 K CB 1.983 34.539 32.500 0.093 0.000 0.886 1042 K HN 0.299 nan 8.250 nan 0.000 0.546 1043 G N 1.523 110.294 108.800 -0.049 0.000 2.781 1043 G HA2 -0.256 3.705 3.960 0.001 0.000 0.683 1043 G HA3 -0.256 3.705 3.960 0.001 0.000 0.683 1043 G C -0.643 174.246 174.900 -0.019 0.000 1.390 1043 G CA -0.920 44.153 45.100 -0.044 0.000 0.850 1043 G HN 0.064 nan 8.290 nan 0.000 0.557 1044 F N 1.953 121.970 119.950 0.111 0.000 2.471 1044 F HA 0.527 5.054 4.527 0.001 0.000 0.353 1044 F C 1.073 177.018 175.800 0.242 0.000 1.113 1044 F CA 1.256 59.402 58.000 0.243 0.000 1.262 1044 F CB 1.395 40.486 39.000 0.152 0.000 1.146 1044 F HN 0.928 nan 8.300 nan 0.000 0.578 1045 D N -1.022 119.635 120.400 0.429 0.000 2.768 1045 D HA 0.131 4.771 4.640 0.001 0.000 0.327 1045 D C 0.504 176.785 176.300 -0.031 0.000 1.302 1045 D CA -0.511 53.557 54.000 0.113 0.000 0.897 1045 D CB 0.053 40.861 40.800 0.013 0.000 1.420 1045 D HN 0.513 nan 8.370 nan 0.000 0.494 1046 E N 0.413 120.590 120.200 -0.039 0.000 2.200 1046 E HA -0.413 3.938 4.350 0.001 0.000 0.211 1046 E C 1.485 178.012 176.600 -0.121 0.000 1.048 1046 E CA 1.379 57.753 56.400 -0.043 0.000 0.851 1046 E CB -0.421 29.254 29.700 -0.041 0.000 0.747 1046 E HN 0.419 nan 8.360 nan 0.000 0.462 1047 R N -0.086 120.213 120.500 -0.334 0.000 2.200 1047 R HA -0.104 4.237 4.340 0.001 0.000 0.234 1047 R C 1.617 177.701 176.300 -0.360 0.000 1.127 1047 R CA 1.741 57.568 56.100 -0.454 0.000 0.989 1047 R CB -0.322 29.560 30.300 -0.698 0.000 0.869 1047 R HN 0.576 nan 8.270 nan 0.000 0.459 1048 H N -0.910 118.183 119.070 0.038 0.000 2.551 1048 H HA 0.309 4.866 4.556 0.001 0.000 0.271 1048 H C 0.316 175.813 175.328 0.282 0.000 0.984 1048 H CA -0.377 55.792 56.048 0.202 0.000 1.164 1048 H CB 0.499 30.429 29.762 0.281 0.000 1.437 1048 H HN 0.145 nan 8.280 nan 0.000 0.550 1049 A N 0.874 123.863 122.820 0.281 0.000 2.386 1049 A HA 0.087 4.408 4.320 0.001 0.000 0.248 1049 A C -0.733 177.077 177.584 0.376 0.000 1.082 1049 A CA -0.312 51.910 52.037 0.308 0.000 0.789 1049 A CB -0.018 19.120 19.000 0.230 0.000 1.025 1049 A HN 0.596 nan 8.150 nan 0.000 0.490 1050 Y N 3.593 124.038 120.300 0.241 0.000 2.594 1050 Y HA 0.217 4.767 4.550 0.001 0.000 0.342 1050 Y C 0.580 176.561 175.900 0.134 0.000 1.010 1050 Y CA -1.171 56.998 58.100 0.115 0.000 1.270 1050 Y CB 0.259 38.635 38.460 -0.140 0.000 1.125 1050 Y HN 0.579 nan 8.280 nan 0.000 0.513 1051 I N 4.219 124.949 120.570 0.267 0.000 2.163 1051 I HA -0.203 3.967 4.170 0.001 0.000 0.243 1051 I C 2.193 178.263 176.117 -0.078 0.000 1.085 1051 I CA 1.618 62.982 61.300 0.106 0.000 1.347 1051 I CB -1.281 36.787 38.000 0.114 0.000 1.044 1051 I HN 0.771 nan 8.210 nan 0.000 0.408 1052 G N 0.624 109.278 108.800 -0.243 0.000 3.379 1052 G HA2 0.278 4.239 3.960 0.001 0.000 0.253 1052 G HA3 0.278 4.239 3.960 0.001 0.000 0.253 1052 G C 0.828 175.166 174.900 -0.936 0.000 1.262 1052 G CA 0.101 44.952 45.100 -0.414 0.000 0.959 1052 G HN 0.469 nan 8.290 nan 0.000 0.524 1053 G N -0.387 107.706 108.800 -1.179 0.000 2.554 1053 G HA2 0.266 4.226 3.960 0.001 0.000 0.238 1053 G HA3 0.266 4.226 3.960 0.001 0.000 0.238 1053 G C 1.130 175.749 174.900 -0.468 0.000 1.259 1053 G CA -0.589 43.819 45.100 -1.153 0.000 0.843 1053 G HN 0.208 nan 8.290 nan 0.000 0.582 1054 M N 0.685 119.985 119.600 -0.501 0.000 2.446 1054 M HA 0.034 4.514 4.480 0.001 0.000 0.263 1054 M C 0.374 176.358 176.300 -0.527 0.000 1.066 1054 M CA 1.272 56.240 55.300 -0.553 0.000 1.087 1054 M CB -0.085 32.058 32.600 -0.762 0.000 1.406 1054 M HN 0.496 nan 8.290 nan 0.000 0.459 1055 F N 0.344 120.466 119.950 0.287 0.000 2.908 1055 F HA 0.540 5.068 4.527 0.000 0.000 0.328 1055 F C 1.027 176.999 175.800 0.287 0.000 1.211 1055 F CA -0.542 57.610 58.000 0.253 0.000 1.291 1055 F CB -0.458 38.681 39.000 0.233 0.000 0.962 1055 F HN 0.167 nan 8.300 nan 0.000 0.505 1056 G N 0.699 109.674 108.800 0.290 0.000 2.746 1056 G HA2 0.145 4.105 3.960 0.001 0.000 0.685 1056 G HA3 0.145 4.105 3.960 0.001 0.000 0.685 1056 G C -0.154 174.945 174.900 0.332 0.000 1.350 1056 G CA -0.823 44.421 45.100 0.240 0.000 0.837 1056 G HN 0.738 nan 8.290 nan 0.000 0.564 1057 A N 0.830 123.788 122.820 0.231 0.000 2.639 1057 A HA 0.650 4.970 4.320 0.001 0.000 0.295 1057 A C 1.230 179.037 177.584 0.373 0.000 1.443 1057 A CA 1.752 53.940 52.037 0.251 0.000 1.117 1057 A CB -0.656 18.428 19.000 0.140 0.000 1.098 1057 A HN 2.403 nan 8.150 nan 0.000 0.552 1058 G N 0.725 109.768 108.800 0.404 0.000 2.921 1058 G HA2 0.589 4.549 3.960 0.001 0.000 0.291 1058 G HA3 0.589 4.549 3.960 0.001 0.000 0.291 1058 G C -0.828 174.190 174.900 0.197 0.000 1.370 1058 G CA -0.816 44.372 45.100 0.146 0.000 0.847 1058 G HN 0.495 nan 8.290 nan 0.000 0.532 1059 I N 0.649 121.220 120.570 0.002 0.000 2.321 1059 I HA 0.329 4.499 4.170 0.001 0.000 0.291 1059 I C -1.031 175.044 176.117 -0.069 0.000 0.998 1059 I CA -0.492 60.849 61.300 0.070 0.000 1.227 1059 I CB 1.230 39.232 38.000 0.003 0.000 1.368 1059 I HN 0.327 nan 8.210 nan 0.000 0.466 1060 Y N 5.677 125.891 120.300 -0.143 0.000 2.387 1060 Y HA 0.582 5.133 4.550 0.000 0.000 0.336 1060 Y C -0.407 175.281 175.900 -0.354 0.000 1.067 1060 Y CA -0.385 57.672 58.100 -0.072 0.000 1.114 1060 Y CB 1.606 40.065 38.460 -0.002 0.000 1.208 1060 Y HN 0.328 nan 8.280 nan 0.000 0.458 1061 F N 0.862 120.994 119.950 0.303 0.000 2.613 1061 F HA 0.819 5.346 4.527 0.000 0.000 0.314 1061 F C -0.415 175.600 175.800 0.358 0.000 1.075 1061 F CA -1.102 57.080 58.000 0.302 0.000 0.945 1061 F CB 1.918 41.022 39.000 0.174 0.000 1.310 1061 F HN 0.434 nan 8.300 nan 0.000 0.467 1062 A N 0.877 124.034 122.820 0.562 0.000 2.449 1062 A HA 0.576 4.897 4.320 0.001 0.000 0.302 1062 A C 0.074 177.992 177.584 0.557 0.000 1.048 1062 A CA -0.555 51.779 52.037 0.494 0.000 0.708 1062 A CB 1.374 20.606 19.000 0.387 0.000 1.274 1062 A HN 0.903 nan 8.150 nan 0.000 0.410 1063 E N 0.864 121.357 120.200 0.488 0.000 2.152 1063 E HA -0.095 4.255 4.350 0.001 0.000 0.192 1063 E C -0.080 176.786 176.600 0.444 0.000 0.983 1063 E CA 0.722 57.401 56.400 0.464 0.000 0.818 1063 E CB 0.003 29.919 29.700 0.360 0.000 0.758 1063 E HN 0.741 nan 8.360 nan 0.000 0.467 1064 N N 0.570 119.466 118.700 0.326 0.000 2.411 1064 N HA -0.012 4.728 4.740 0.001 0.000 0.259 1064 N C 0.838 176.414 175.510 0.111 0.000 1.103 1064 N CA -0.221 52.953 53.050 0.206 0.000 0.954 1064 N CB 1.203 39.804 38.487 0.189 0.000 1.085 1064 N HN 0.009 nan 8.380 nan 0.000 0.485 1065 S N 0.964 116.524 115.700 -0.233 0.000 2.400 1065 S HA -0.230 4.240 4.470 0.001 0.000 0.232 1065 S C 1.894 176.437 174.600 -0.095 0.000 1.025 1065 S CA 1.488 59.267 58.200 -0.702 0.000 0.993 1065 S CB -0.333 62.208 63.200 -1.098 0.000 0.808 1065 S HN 0.596 nan 8.310 nan 0.000 0.478 1066 S N 1.371 117.171 115.700 0.166 0.000 2.436 1066 S HA 0.100 4.570 4.470 0.001 0.000 0.228 1066 S C 1.733 176.468 174.600 0.225 0.000 1.014 1066 S CA 0.807 59.222 58.200 0.359 0.000 0.950 1066 S CB -0.357 63.071 63.200 0.379 0.000 0.784 1066 S HN 0.451 nan 8.310 nan 0.000 0.504 1067 K N 2.083 122.669 120.400 0.310 0.000 2.002 1067 K HA 0.108 4.428 4.320 0.001 0.000 0.209 1067 K C 2.315 179.063 176.600 0.247 0.000 1.048 1067 K CA 1.874 58.343 56.287 0.303 0.000 0.930 1067 K CB -1.058 31.671 32.500 0.381 0.000 0.714 1067 K HN 0.322 nan 8.250 nan 0.000 0.438 1068 S N 0.736 116.566 115.700 0.217 0.000 2.383 1068 S HA -0.189 4.282 4.470 0.001 0.000 0.229 1068 S C 1.706 176.388 174.600 0.136 0.000 1.030 1068 S CA 1.578 59.886 58.200 0.179 0.000 1.002 1068 S CB -0.671 62.641 63.200 0.187 0.000 0.829 1068 S HN 0.532 nan 8.310 nan 0.000 0.467 1069 N N 1.432 120.184 118.700 0.086 0.000 2.192 1069 N HA -0.192 4.548 4.740 0.001 0.000 0.188 1069 N C 1.630 177.124 175.510 -0.027 0.000 1.013 1069 N CA 1.405 54.492 53.050 0.061 0.000 0.863 1069 N CB -0.252 38.334 38.487 0.165 0.000 0.990 1069 N HN 0.491 nan 8.380 nan 0.000 0.430 1070 Q N -1.606 118.157 119.800 -0.062 0.000 2.368 1070 Q HA -0.171 4.170 4.340 0.001 0.000 0.210 1070 Q C 0.584 176.277 176.000 -0.511 0.000 0.982 1070 Q CA 1.090 56.723 55.803 -0.284 0.000 0.884 1070 Q CB -0.072 28.428 28.738 -0.396 0.000 0.933 1070 Q HN 0.688 nan 8.270 nan 0.000 0.460 1071 Y N -1.830 118.370 120.300 -0.166 0.000 2.481 1071 Y HA 0.077 4.627 4.550 0.000 0.000 0.247 1071 Y C 1.796 177.554 175.900 -0.237 0.000 1.151 1071 Y CA -0.308 57.663 58.100 -0.215 0.000 1.238 1071 Y CB 0.614 38.908 38.460 -0.277 0.000 1.179 1071 Y HN -0.141 nan 8.280 nan 0.000 0.524 1072 V N -0.796 119.004 119.914 -0.189 0.000 2.332 1072 V HA -0.301 3.820 4.120 0.001 0.000 0.248 1072 V C 0.825 176.662 176.094 -0.429 0.000 1.055 1072 V CA 1.961 64.044 62.300 -0.361 0.000 1.038 1072 V CB -0.482 31.012 31.823 -0.549 0.000 0.651 1072 V HN 0.393 nan 8.190 nan 0.000 0.450 1073 Y N 0.173 120.394 120.300 -0.133 0.000 2.625 1073 Y HA 0.573 5.124 4.550 0.000 0.000 0.285 1073 Y C 1.006 176.810 175.900 -0.161 0.000 1.168 1073 Y CA -0.118 57.893 58.100 -0.148 0.000 1.250 1073 Y CB 0.059 38.434 38.460 -0.141 0.000 1.130 1073 Y HN 0.296 nan 8.280 nan 0.000 0.526 1074 G N -0.065 108.692 108.800 -0.071 0.000 2.525 1074 G HA2 -0.170 3.791 3.960 0.001 0.000 0.685 1074 G HA3 -0.170 3.791 3.960 0.001 0.000 0.685 1074 G C -0.605 174.219 174.900 -0.127 0.000 1.290 1074 G CA -1.081 43.962 45.100 -0.095 0.000 0.915 1074 G HN 0.107 nan 8.290 nan 0.000 0.548 1075 I N 1.748 122.260 120.570 -0.096 0.000 2.826 1075 I HA 0.247 4.418 4.170 0.001 0.000 0.295 1075 I C 1.889 177.887 176.117 -0.197 0.000 1.213 1075 I CA 1.977 63.188 61.300 -0.148 0.000 1.436 1075 I CB 0.290 38.260 38.000 -0.050 0.000 1.348 1075 I HN 2.179 nan 8.210 nan 0.000 0.570 1076 G N 4.516 113.110 108.800 -0.344 0.000 2.180 1076 G HA2 -0.221 3.740 3.960 0.001 0.000 0.263 1076 G HA3 -0.221 3.740 3.960 0.001 0.000 0.263 1076 G C 1.017 175.803 174.900 -0.190 0.000 0.989 1076 G CA 0.523 45.491 45.100 -0.219 0.000 0.692 1076 G HN 1.722 nan 8.290 nan 0.000 0.526 1077 G N -1.856 106.800 108.800 -0.240 0.000 2.157 1077 G HA2 0.234 4.194 3.960 0.001 0.000 0.248 1077 G HA3 0.234 4.194 3.960 0.001 0.000 0.248 1077 G C 1.913 176.781 174.900 -0.054 0.000 0.979 1077 G CA 0.495 45.516 45.100 -0.132 0.000 0.650 1077 G HN 2.585 nan 8.290 nan 0.000 0.529 1078 G N -0.327 108.432 108.800 -0.068 0.000 2.684 1078 G HA2 -0.093 3.868 3.960 0.001 0.000 0.332 1078 G HA3 -0.093 3.868 3.960 0.001 0.000 0.332 1078 G C 1.254 176.112 174.900 -0.071 0.000 1.306 1078 G CA 2.729 47.799 45.100 -0.051 0.000 1.002 1078 G HN 2.137 nan 8.290 nan 0.000 0.545 1079 T N -0.918 113.582 114.554 -0.090 0.000 3.214 1079 T HA 0.573 4.923 4.350 0.001 0.000 0.264 1079 T C 1.705 176.292 174.700 -0.188 0.000 1.012 1079 T CA 1.093 63.122 62.100 -0.118 0.000 0.901 1079 T CB -0.040 68.767 68.868 -0.101 0.000 1.070 1079 T HN 2.665 nan 8.240 nan 0.000 0.561 1080 G N 1.576 110.246 108.800 -0.216 0.000 2.598 1080 G HA2 -0.268 3.693 3.960 0.001 0.000 0.244 1080 G HA3 -0.268 3.693 3.960 0.001 0.000 0.244 1080 G C 0.328 174.646 174.900 -0.969 0.000 1.302 1080 G CA -0.385 44.469 45.100 -0.410 0.000 0.903 1080 G HN 1.552 nan 8.290 nan 0.000 0.575 1081 C N -0.513 118.107 119.300 -1.133 0.000 2.679 1081 C HA 0.518 4.978 4.460 0.001 0.000 0.417 1081 C C -0.093 174.572 174.990 -0.542 0.000 1.302 1081 C CA -0.248 58.095 59.018 -1.126 0.000 1.973 1081 C CB 0.583 28.015 27.740 -0.514 0.000 2.715 1081 C HN 0.649 nan 8.230 nan 0.000 0.628 1082 P HA -0.094 nan 4.420 nan 0.000 0.216 1082 P C 1.704 178.870 177.300 -0.224 0.000 1.150 1082 P CA 1.159 64.119 63.100 -0.233 0.000 0.837 1082 P CB -0.012 31.599 31.700 -0.149 0.000 0.786 1083 V N -1.391 118.365 119.914 -0.262 0.000 2.446 1083 V HA -0.153 3.967 4.120 0.001 0.000 0.244 1083 V C 1.605 177.387 176.094 -0.520 0.000 1.039 1083 V CA 1.879 63.937 62.300 -0.402 0.000 1.045 1083 V CB -1.115 30.407 31.823 -0.502 0.000 0.681 1083 V HN 0.193 nan 8.190 nan 0.000 0.459 1084 H N -0.894 118.087 119.070 -0.149 0.000 2.652 1084 H HA 0.267 4.823 4.556 0.000 0.000 0.274 1084 H C 0.292 175.532 175.328 -0.147 0.000 1.021 1084 H CA -0.502 55.469 56.048 -0.128 0.000 1.187 1084 H CB 0.322 30.016 29.762 -0.114 0.000 1.505 1084 H HN 0.042 nan 8.280 nan 0.000 0.530 1085 K N 1.640 121.972 120.400 -0.113 0.000 3.156 1085 K HA -0.193 4.127 4.320 0.001 0.000 0.266 1085 K C -0.920 175.598 176.600 -0.137 0.000 0.966 1085 K CA 0.683 56.882 56.287 -0.147 0.000 0.719 1085 K CB -1.524 30.912 32.500 -0.108 0.000 1.333 1085 K HN 0.515 nan 8.250 nan 0.000 0.468 1086 D N -0.074 120.225 120.400 -0.169 0.000 2.542 1086 D HA 0.269 4.910 4.640 0.001 0.000 0.252 1086 D C 0.887 177.067 176.300 -0.200 0.000 1.222 1086 D CA -0.647 53.258 54.000 -0.158 0.000 0.895 1086 D CB 0.729 41.455 40.800 -0.124 0.000 1.207 1086 D HN 0.030 nan 8.370 nan 0.000 0.558 1087 R N 1.425 121.818 120.500 -0.179 0.000 2.193 1087 R HA -0.034 4.306 4.340 0.001 0.000 0.229 1087 R C 1.085 177.315 176.300 -0.117 0.000 1.110 1087 R CA 0.612 56.638 56.100 -0.124 0.000 0.988 1087 R CB 0.165 30.359 30.300 -0.177 0.000 0.871 1087 R HN 0.158 nan 8.270 nan 0.000 0.458 1088 S N 0.083 115.664 115.700 -0.199 0.000 2.561 1088 S HA 0.074 4.544 4.470 0.001 0.000 0.245 1088 S C 0.005 174.231 174.600 -0.624 0.000 1.001 1088 S CA -0.634 57.363 58.200 -0.339 0.000 1.002 1088 S CB -0.233 62.806 63.200 -0.268 0.000 0.805 1088 S HN 0.342 nan 8.310 nan 0.000 0.458 1089 C N 1.952 121.027 119.300 -0.376 0.000 2.633 1089 C HA 0.196 4.656 4.460 0.001 0.000 0.415 1089 C C 1.074 175.830 174.990 -0.391 0.000 1.393 1089 C CA 0.084 58.897 59.018 -0.343 0.000 1.700 1089 C CB -1.374 26.268 27.740 -0.164 0.000 2.541 1089 C HN 0.704 nan 8.230 nan 0.000 0.603 1090 Y N 4.044 124.310 120.300 -0.057 0.000 2.457 1090 Y HA 0.248 4.798 4.550 0.000 0.000 0.263 1090 Y C 1.545 177.431 175.900 -0.024 0.000 1.164 1090 Y CA 0.238 58.319 58.100 -0.031 0.000 1.274 1090 Y CB -0.309 38.135 38.460 -0.027 0.000 1.097 1090 Y HN 0.620 nan 8.280 nan 0.000 0.523 1091 I N -2.107 118.492 120.570 0.049 0.000 2.729 1091 I HA -0.033 4.138 4.170 0.001 0.000 0.256 1091 I C 0.564 176.738 176.117 0.096 0.000 1.115 1091 I CA 0.219 61.548 61.300 0.049 0.000 1.446 1091 I CB -0.021 37.950 38.000 -0.047 0.000 1.176 1091 I HN -0.061 nan 8.210 nan 0.000 0.446 1092 C N 1.006 120.352 119.300 0.076 0.000 2.534 1092 C HA 0.201 4.661 4.460 0.001 0.000 0.385 1092 C C 0.515 175.593 174.990 0.146 0.000 1.264 1092 C CA -0.441 58.626 59.018 0.081 0.000 2.342 1092 C CB -0.504 27.288 27.740 0.086 0.000 2.564 1092 C HN 0.320 nan 8.230 nan 0.000 0.603 1093 H N 1.325 120.370 119.070 -0.042 0.000 2.646 1093 H HA 0.312 4.868 4.556 0.000 0.000 0.325 1093 H C 0.135 175.329 175.328 -0.222 0.000 1.075 1093 H CA -0.167 55.805 56.048 -0.127 0.000 1.421 1093 H CB 0.753 30.472 29.762 -0.073 0.000 1.461 1093 H HN 0.519 nan 8.280 nan 0.000 0.525 1094 R N 1.930 122.178 120.500 -0.420 0.000 2.720 1094 R HA 0.311 4.651 4.340 0.001 0.000 0.272 1094 R C -0.498 175.483 176.300 -0.532 0.000 0.991 1094 R CA -0.710 54.999 56.100 -0.651 0.000 1.010 1094 R CB 1.552 31.119 30.300 -1.223 0.000 1.141 1094 R HN 0.631 nan 8.270 nan 0.000 0.494 1095 Q N 1.386 121.028 119.800 -0.262 0.000 2.375 1095 Q HA 0.524 4.864 4.340 0.001 0.000 0.271 1095 Q C -1.112 174.963 176.000 0.125 0.000 1.074 1095 Q CA -0.739 55.057 55.803 -0.012 0.000 0.808 1095 Q CB 2.691 31.422 28.738 -0.011 0.000 1.327 1095 Q HN 0.295 nan 8.270 nan 0.000 0.441 1096 L N 1.949 123.302 121.223 0.216 0.000 2.371 1096 L HA 0.578 4.918 4.340 0.001 0.000 0.262 1096 L C -1.036 175.959 176.870 0.208 0.000 1.006 1096 L CA -0.967 53.984 54.840 0.185 0.000 0.818 1096 L CB 2.005 44.133 42.059 0.115 0.000 1.354 1096 L HN 0.412 nan 8.230 nan 0.000 0.415 1097 L N 1.659 123.048 121.223 0.276 0.000 2.325 1097 L HA 0.419 4.760 4.340 0.001 0.000 0.279 1097 L C -1.067 176.065 176.870 0.437 0.000 1.054 1097 L CA -0.350 54.675 54.840 0.308 0.000 0.804 1097 L CB 1.517 43.753 42.059 0.296 0.000 1.200 1097 L HN 0.333 nan 8.230 nan 0.000 0.436 1098 F N 2.729 122.777 119.950 0.164 0.000 2.403 1098 F HA 0.501 5.028 4.527 0.000 0.000 0.355 1098 F C -0.424 175.429 175.800 0.088 0.000 1.119 1098 F CA -1.077 56.914 58.000 -0.015 0.000 1.007 1098 F CB 0.809 39.732 39.000 -0.128 0.000 1.194 1098 F HN 0.370 nan 8.300 nan 0.000 0.443 1099 C N 5.254 124.470 119.300 -0.139 0.000 2.529 1099 C HA 0.585 5.046 4.460 0.001 0.000 0.329 1099 C C 0.117 174.890 174.990 -0.362 0.000 1.194 1099 C CA -1.083 57.853 59.018 -0.136 0.000 1.779 1099 C CB 1.841 29.618 27.740 0.062 0.000 2.322 1099 C HN 0.833 nan 8.230 nan 0.000 0.500 1100 R N 1.285 121.609 120.500 -0.294 0.000 2.234 1100 R HA 0.601 4.941 4.340 0.001 0.000 0.324 1100 R C -1.404 174.647 176.300 -0.415 0.000 1.054 1100 R CA 0.012 55.908 56.100 -0.341 0.000 0.912 1100 R CB 0.488 30.626 30.300 -0.270 0.000 1.030 1100 R HN 0.663 nan 8.270 nan 0.000 0.455 1101 V N 3.680 123.363 119.914 -0.385 0.000 2.487 1101 V HA 0.231 4.352 4.120 0.001 0.000 0.298 1101 V C -0.146 175.800 176.094 -0.247 0.000 1.028 1101 V CA -0.779 61.256 62.300 -0.442 0.000 0.860 1101 V CB 2.057 33.396 31.823 -0.806 0.000 0.991 1101 V HN 0.761 nan 8.190 nan 0.000 0.427 1102 T N 6.210 120.687 114.554 -0.129 0.000 2.727 1102 T HA 0.392 4.743 4.350 0.001 0.000 0.298 1102 T C 1.135 175.708 174.700 -0.212 0.000 0.942 1102 T CA -0.091 61.902 62.100 -0.179 0.000 0.997 1102 T CB 0.543 69.273 68.868 -0.229 0.000 0.917 1102 T HN 0.459 nan 8.240 nan 0.000 0.487 1103 L N 2.801 123.888 121.223 -0.227 0.000 2.307 1103 L HA 0.236 4.577 4.340 0.001 0.000 0.211 1103 L C 1.890 178.716 176.870 -0.074 0.000 1.099 1103 L CA 0.359 55.107 54.840 -0.153 0.000 0.816 1103 L CB -0.818 41.139 42.059 -0.170 0.000 0.952 1103 L HN 0.929 nan 8.230 nan 0.000 0.455 1104 G N 1.063 109.757 108.800 -0.176 0.000 2.564 1104 G HA2 -0.396 3.564 3.960 0.001 0.000 0.273 1104 G HA3 -0.396 3.564 3.960 0.001 0.000 0.273 1104 G C 0.034 174.974 174.900 0.066 0.000 1.242 1104 G CA 0.153 45.169 45.100 -0.139 0.000 0.951 1104 G HN 0.275 nan 8.290 nan 0.000 0.564 1105 K N 0.526 121.108 120.400 0.303 0.000 2.363 1105 K HA 0.472 4.792 4.320 0.001 0.000 0.289 1105 K C 0.120 176.876 176.600 0.260 0.000 1.063 1105 K CA 0.638 57.044 56.287 0.199 0.000 0.967 1105 K CB 0.176 32.700 32.500 0.041 0.000 0.987 1105 K HN 0.551 nan 8.250 nan 0.000 0.473 1106 S N 4.386 120.229 115.700 0.239 0.000 2.462 1106 S HA 0.300 4.771 4.470 0.001 0.000 0.294 1106 S C -1.046 173.711 174.600 0.261 0.000 1.144 1106 S CA -0.784 57.560 58.200 0.240 0.000 1.088 1106 S CB 0.240 63.533 63.200 0.155 0.000 1.009 1106 S HN 0.504 nan 8.310 nan 0.000 0.484 1107 F N 6.078 126.044 119.950 0.027 0.000 2.445 1107 F HA 0.438 4.965 4.527 0.000 0.000 0.359 1107 F C -0.318 175.369 175.800 -0.188 0.000 1.101 1107 F CA -0.868 57.006 58.000 -0.210 0.000 1.177 1107 F CB 0.516 39.243 39.000 -0.456 0.000 1.110 1107 F HN 0.420 nan 8.300 nan 0.000 0.522 1108 L N 6.725 127.480 121.223 -0.780 0.000 2.283 1108 L HA 0.308 4.648 4.340 0.001 0.000 0.287 1108 L C -0.795 175.591 176.870 -0.807 0.000 1.073 1108 L CA -0.052 54.385 54.840 -0.673 0.000 0.822 1108 L CB 0.418 42.145 42.059 -0.554 0.000 1.186 1108 L HN 0.738 nan 8.230 nan 0.000 0.436 1109 Q N 4.336 123.805 119.800 -0.553 0.000 2.333 1109 Q HA 0.455 4.795 4.340 0.001 0.000 0.265 1109 Q C -1.538 174.284 176.000 -0.296 0.000 0.989 1109 Q CA -0.152 55.480 55.803 -0.285 0.000 0.842 1109 Q CB 0.897 29.552 28.738 -0.138 0.000 1.262 1109 Q HN 0.521 nan 8.270 nan 0.000 0.451 1110 F N 1.759 121.692 119.950 -0.029 0.000 2.396 1110 F HA 0.497 5.024 4.527 0.001 0.000 0.343 1110 F C 0.223 176.090 175.800 0.111 0.000 1.104 1110 F CA -0.063 57.948 58.000 0.018 0.000 1.161 1110 F CB 1.572 40.573 39.000 0.003 0.000 1.146 1110 F HN 0.499 nan 8.300 nan 0.000 0.522 1111 S N 1.192 117.085 115.700 0.322 0.000 2.594 1111 S HA 0.574 5.044 4.470 0.001 0.000 0.296 1111 S C 0.452 175.175 174.600 0.204 0.000 1.124 1111 S CA -0.616 57.758 58.200 0.289 0.000 1.011 1111 S CB 1.666 65.105 63.200 0.399 0.000 1.016 1111 S HN 0.794 nan 8.310 nan 0.000 0.485 1112 A N 2.050 124.961 122.820 0.153 0.000 2.076 1112 A HA 0.221 4.542 4.320 0.001 0.000 0.220 1112 A C 1.449 179.088 177.584 0.091 0.000 1.160 1112 A CA 1.812 53.911 52.037 0.103 0.000 0.653 1112 A CB -1.162 17.884 19.000 0.076 0.000 0.801 1112 A HN 1.194 nan 8.150 nan 0.000 0.455 1117 H N 0.061 118.850 119.070 -0.469 0.000 2.679 1117 H HA 0.638 5.195 4.556 0.000 0.000 0.367 1117 H C 0.250 175.111 175.328 -0.779 0.000 1.162 1117 H CA -0.299 55.478 56.048 -0.452 0.000 1.181 1117 H CB 1.922 31.551 29.762 -0.221 0.000 1.693 1117 H HN 0.678 nan 8.280 nan 0.000 0.538 1118 S N 2.796 118.313 115.700 -0.305 0.000 2.573 1118 S HA 0.041 4.511 4.470 0.001 0.000 0.277 1118 S C -2.150 172.361 174.600 -0.150 0.000 1.346 1118 S CA -0.913 57.204 58.200 -0.139 0.000 1.034 1118 S CB 0.163 63.453 63.200 0.152 0.000 0.879 1118 S HN 0.452 nan 8.310 nan 0.000 0.528 1119 P HA 0.164 nan 4.420 nan 0.000 0.267 1119 P C -2.536 174.756 177.300 -0.013 0.000 1.200 1119 P CA -0.965 62.008 63.100 -0.211 0.000 0.772 1119 P CB -0.464 30.909 31.700 -0.545 0.000 0.855 1120 P HA 0.013 nan 4.420 nan 0.000 0.264 1120 P C 1.048 178.376 177.300 0.048 0.000 1.193 1120 P CA 1.383 64.481 63.100 -0.004 0.000 0.763 1120 P CB -0.009 31.676 31.700 -0.025 0.000 0.810 1121 G N 1.533 110.276 108.800 -0.094 0.000 2.189 1121 G HA2 -0.254 3.707 3.960 0.001 0.000 0.267 1121 G HA3 -0.254 3.707 3.960 0.001 0.000 0.267 1121 G C 0.073 174.700 174.900 -0.456 0.000 0.975 1121 G CA 0.168 45.128 45.100 -0.233 0.000 0.644 1121 G HN 0.637 nan 8.290 nan 0.000 0.537 1122 H N -1.786 117.143 119.070 -0.235 0.000 2.525 1122 H HA 0.725 5.281 4.556 0.000 0.000 0.340 1122 H C 0.879 176.002 175.328 -0.342 0.000 1.168 1122 H CA -0.229 55.690 56.048 -0.215 0.000 1.247 1122 H CB 1.108 30.870 29.762 0.001 0.000 1.568 1122 H HN 0.350 nan 8.280 nan 0.000 0.536 1123 H N -1.169 118.006 119.070 0.176 0.000 2.986 1123 H HA 0.290 4.847 4.556 0.001 0.000 0.267 1123 H C -0.184 175.225 175.328 0.134 0.000 1.072 1123 H CA 0.357 56.472 56.048 0.113 0.000 1.202 1123 H CB 0.836 30.604 29.762 0.011 0.000 1.535 1123 H HN 0.560 nan 8.280 nan 0.000 0.522 1124 S N -0.705 115.153 115.700 0.263 0.000 2.661 1124 S HA 0.547 5.018 4.470 0.001 0.000 0.268 1124 S C -1.466 173.252 174.600 0.198 0.000 1.162 1124 S CA -0.980 57.323 58.200 0.171 0.000 0.817 1124 S CB 1.662 64.907 63.200 0.075 0.000 1.141 1124 S HN -0.097 nan 8.310 nan 0.000 0.477 1125 V N 1.102 121.074 119.914 0.096 0.000 2.604 1125 V HA 0.656 4.776 4.120 0.001 0.000 0.305 1125 V C -0.470 175.557 176.094 -0.112 0.000 1.043 1125 V CA -0.459 61.856 62.300 0.025 0.000 0.888 1125 V CB 1.941 33.763 31.823 -0.003 0.000 0.995 1125 V HN 1.006 nan 8.190 nan 0.000 0.429 1126 T N 3.458 117.889 114.554 -0.205 0.000 2.753 1126 T HA 0.481 4.832 4.350 0.001 0.000 0.297 1126 T C 0.413 174.745 174.700 -0.613 0.000 0.981 1126 T CA -0.239 61.627 62.100 -0.391 0.000 0.956 1126 T CB 1.041 69.766 68.868 -0.237 0.000 0.936 1126 T HN 0.939 nan 8.240 nan 0.000 0.463 1127 G N 3.129 111.503 108.800 -0.710 0.000 2.404 1127 G HA2 0.430 4.391 3.960 0.001 0.000 0.316 1127 G HA3 0.430 4.391 3.960 0.001 0.000 0.316 1127 G C -0.244 174.492 174.900 -0.274 0.000 1.074 1127 G CA -0.634 44.078 45.100 -0.648 0.000 0.989 1127 G HN 0.547 nan 8.290 nan 0.000 0.430 1128 R N 3.512 123.862 120.500 -0.249 0.000 2.239 1128 R HA 0.256 4.596 4.340 0.001 0.000 0.332 1128 R C -2.528 173.809 176.300 0.062 0.000 0.988 1128 R CA -1.653 54.359 56.100 -0.147 0.000 0.859 1128 R CB 1.752 31.873 30.300 -0.298 0.000 1.148 1128 R HN 0.312 nan 8.270 nan 0.000 0.482 1129 P HA -0.067 nan 4.420 nan 0.000 0.261 1129 P C 0.145 177.540 177.300 0.158 0.000 1.183 1129 P CA 0.552 63.731 63.100 0.132 0.000 0.761 1129 P CB 0.943 32.701 31.700 0.097 0.000 0.785 1130 S N 1.394 117.199 115.700 0.175 0.000 2.497 1130 S HA 0.012 4.482 4.470 0.001 0.000 0.221 1130 S C 1.419 176.063 174.600 0.073 0.000 1.037 1130 S CA 0.325 58.615 58.200 0.148 0.000 0.920 1130 S CB -0.499 62.786 63.200 0.141 0.000 0.800 1130 S HN 0.177 nan 8.310 nan 0.000 0.505 1131 V N 2.278 122.233 119.914 0.067 0.000 2.326 1131 V HA 0.134 4.254 4.120 0.001 0.000 0.238 1131 V C 1.011 177.125 176.094 0.033 0.000 1.038 1131 V CA 0.907 63.231 62.300 0.040 0.000 1.032 1131 V CB -0.891 30.955 31.823 0.038 0.000 0.675 1131 V HN 0.444 nan 8.190 nan 0.000 0.467 1132 N N 1.545 120.265 118.700 0.035 0.000 2.400 1132 N HA 0.070 4.811 4.740 0.001 0.000 0.267 1132 N C 1.041 176.563 175.510 0.021 0.000 1.208 1132 N CA 0.627 53.687 53.050 0.018 0.000 0.951 1132 N CB 1.121 39.612 38.487 0.007 0.000 1.227 1132 N HN 0.362 nan 8.380 nan 0.000 0.488 1133 G N 3.098 111.907 108.800 0.016 0.000 2.559 1133 G HA2 -0.106 3.854 3.960 0.001 0.000 0.216 1133 G HA3 -0.106 3.854 3.960 0.001 0.000 0.216 1133 G C 1.267 176.176 174.900 0.015 0.000 1.126 1133 G CA 0.345 45.458 45.100 0.020 0.000 0.778 1133 G HN 0.617 nan 8.290 nan 0.000 0.543 1134 L N 0.096 121.319 121.223 -0.001 0.000 2.554 1134 L HA 0.312 4.652 4.340 0.001 0.000 0.225 1134 L C 1.546 178.409 176.870 -0.012 0.000 1.104 1134 L CA -0.139 54.695 54.840 -0.011 0.000 0.866 1134 L CB -0.040 41.999 42.059 -0.033 0.000 1.047 1134 L HN 0.190 nan 8.230 nan 0.000 0.468 1135 A N 1.407 124.223 122.820 -0.006 0.000 2.404 1135 A HA 0.452 4.772 4.320 0.001 0.000 0.273 1135 A C 0.308 177.916 177.584 0.039 0.000 1.144 1135 A CA -0.328 51.710 52.037 0.000 0.000 0.806 1135 A CB 0.143 19.148 19.000 0.008 0.000 1.080 1135 A HN 0.158 nan 8.150 nan 0.000 0.509 1136 L N 1.558 122.816 121.223 0.059 0.000 2.482 1136 L HA 0.456 4.797 4.340 0.001 0.000 0.242 1136 L C 1.174 178.090 176.870 0.077 0.000 1.210 1136 L CA -0.485 54.407 54.840 0.087 0.000 0.819 1136 L CB 0.335 42.472 42.059 0.130 0.000 1.203 1136 L HN 0.770 nan 8.230 nan 0.000 0.495 1137 A N 0.219 123.067 122.820 0.047 0.000 2.304 1137 A HA 0.453 4.773 4.320 0.001 0.000 0.271 1137 A C -0.450 177.071 177.584 -0.104 0.000 1.091 1137 A CA -0.336 51.627 52.037 -0.125 0.000 0.812 1137 A CB 0.379 19.160 19.000 -0.366 0.000 1.056 1137 A HN 0.748 nan 8.150 nan 0.000 0.489 1138 E N -0.643 119.430 120.200 -0.212 0.000 2.266 1138 E HA 0.560 4.911 4.350 0.001 0.000 0.268 1138 E C -1.938 174.552 176.600 -0.183 0.000 0.879 1138 E CA -0.249 56.170 56.400 0.032 0.000 0.762 1138 E CB 1.974 31.842 29.700 0.281 0.000 1.199 1138 E HN 0.601 nan 8.360 nan 0.000 0.422 1139 Y N -0.090 120.324 120.300 0.190 0.000 2.512 1139 Y HA 0.480 5.030 4.550 0.001 0.000 0.348 1139 Y C -0.591 175.290 175.900 -0.032 0.000 0.990 1139 Y CA -1.079 57.051 58.100 0.049 0.000 1.033 1139 Y CB 1.915 40.399 38.460 0.040 0.000 1.259 1139 Y HN 0.194 nan 8.280 nan 0.000 0.461 1140 V N 4.653 124.517 119.914 -0.084 0.000 2.487 1140 V HA 0.518 4.639 4.120 0.001 0.000 0.298 1140 V C -0.210 175.622 176.094 -0.437 0.000 1.028 1140 V CA -0.874 61.143 62.300 -0.470 0.000 0.860 1140 V CB 1.310 32.688 31.823 -0.742 0.000 0.991 1140 V HN 0.674 nan 8.190 nan 0.000 0.427 1141 I N 0.832 121.171 120.570 -0.385 0.000 2.707 1141 I HA 0.586 4.757 4.170 0.001 0.000 0.309 1141 I C -0.329 175.450 176.117 -0.563 0.000 1.001 1141 I CA -0.600 60.474 61.300 -0.376 0.000 1.129 1141 I CB 1.825 39.743 38.000 -0.138 0.000 1.308 1141 I HN 0.491 nan 8.210 nan 0.000 0.466 1142 Y N 2.224 122.554 120.300 0.049 0.000 2.531 1142 Y HA 0.446 4.996 4.550 0.001 0.000 0.249 1142 Y C 0.259 176.193 175.900 0.057 0.000 1.168 1142 Y CA -0.410 57.719 58.100 0.048 0.000 1.226 1142 Y CB 0.433 38.920 38.460 0.045 0.000 1.177 1142 Y HN 0.442 nan 8.280 nan 0.000 0.527 1143 R N -0.975 119.605 120.500 0.134 0.000 2.538 1143 R HA 0.400 4.740 4.340 0.001 0.000 0.292 1143 R C 1.112 177.472 176.300 0.101 0.000 1.008 1143 R CA -0.314 55.858 56.100 0.120 0.000 0.896 1143 R CB 1.436 31.805 30.300 0.115 0.000 1.187 1143 R HN 0.205 nan 8.270 nan 0.000 0.440 1144 G N 1.516 110.399 108.800 0.138 0.000 2.448 1144 G HA2 -0.245 3.716 3.960 0.001 0.000 0.219 1144 G HA3 -0.245 3.716 3.960 0.001 0.000 0.219 1144 G C 0.605 175.630 174.900 0.207 0.000 1.127 1144 G CA 0.560 45.782 45.100 0.204 0.000 0.766 1144 G HN 0.578 nan 8.290 nan 0.000 0.552 1145 E N 0.442 120.735 120.200 0.154 0.000 2.401 1145 E HA -0.063 4.287 4.350 0.001 0.000 0.199 1145 E C 2.224 178.916 176.600 0.155 0.000 1.023 1145 E CA 0.578 57.069 56.400 0.151 0.000 0.859 1145 E CB -0.078 29.673 29.700 0.085 0.000 0.780 1145 E HN 0.529 nan 8.360 nan 0.000 0.523 1146 Q N -0.259 119.599 119.800 0.097 0.000 2.403 1146 Q HA 0.268 4.608 4.340 0.001 0.000 0.203 1146 Q C -0.216 175.865 176.000 0.135 0.000 0.932 1146 Q CA 0.128 55.968 55.803 0.061 0.000 0.945 1146 Q CB 0.675 29.383 28.738 -0.049 0.000 1.045 1146 Q HN 0.147 nan 8.270 nan 0.000 0.511 1147 A N 0.437 123.316 122.820 0.098 0.000 2.414 1147 A HA 0.566 4.886 4.320 0.001 0.000 0.306 1147 A C -1.979 175.644 177.584 0.064 0.000 1.054 1147 A CA -0.504 51.446 52.037 -0.144 0.000 0.724 1147 A CB 0.975 19.635 19.000 -0.566 0.000 1.267 1147 A HN 0.235 nan 8.150 nan 0.000 0.418 1148 Y N 3.855 123.948 120.300 -0.345 0.000 2.361 1148 Y HA 0.586 5.136 4.550 0.000 0.000 0.337 1148 Y C -2.473 173.408 175.900 -0.031 0.000 0.965 1148 Y CA -2.440 55.549 58.100 -0.184 0.000 1.091 1148 Y CB 2.681 40.879 38.460 -0.437 0.000 1.182 1148 Y HN 0.475 nan 8.280 nan 0.000 0.450 1149 P HA 0.086 nan 4.420 nan 0.000 0.260 1149 P C -0.012 177.041 177.300 -0.412 0.000 1.651 1149 P CA 0.328 63.262 63.100 -0.276 0.000 1.139 1149 P CB 0.921 32.426 31.700 -0.325 0.000 1.756 1150 E N 1.794 121.888 120.200 -0.178 0.000 2.028 1150 E HA -0.121 4.229 4.350 0.001 0.000 0.191 1150 E C -0.074 176.279 176.600 -0.411 0.000 0.988 1150 E CA 1.537 57.804 56.400 -0.223 0.000 0.799 1150 E CB -0.078 29.442 29.700 -0.301 0.000 0.755 1150 E HN 0.524 nan 8.360 nan 0.000 0.447 1151 Y N -0.495 119.819 120.300 0.022 0.000 2.393 1151 Y HA 0.378 4.928 4.550 0.000 0.000 0.341 1151 Y C -0.219 175.709 175.900 0.047 0.000 0.988 1151 Y CA -1.000 57.131 58.100 0.052 0.000 1.078 1151 Y CB 1.420 39.958 38.460 0.130 0.000 1.203 1151 Y HN -0.098 nan 8.280 nan 0.000 0.453 1152 L N 4.929 126.249 121.223 0.163 0.000 2.305 1152 L HA 0.628 4.968 4.340 0.001 0.000 0.284 1152 L C -1.276 175.652 176.870 0.097 0.000 1.013 1152 L CA -0.430 54.470 54.840 0.100 0.000 0.819 1152 L CB 0.477 42.552 42.059 0.028 0.000 1.227 1152 L HN 0.549 nan 8.230 nan 0.000 0.417 1153 I N 4.496 125.121 120.570 0.093 0.000 2.389 1153 I HA 0.359 4.529 4.170 0.001 0.000 0.288 1153 I C -0.329 175.852 176.117 0.107 0.000 0.999 1153 I CA -0.355 60.971 61.300 0.045 0.000 1.129 1153 I CB 1.826 39.808 38.000 -0.030 0.000 1.288 1153 I HN 0.535 nan 8.210 nan 0.000 0.444 1154 T N 6.239 120.834 114.554 0.069 0.000 2.771 1154 T HA 0.613 4.963 4.350 0.001 0.000 0.281 1154 T C -0.864 173.861 174.700 0.042 0.000 0.982 1154 T CA -0.426 61.691 62.100 0.029 0.000 0.978 1154 T CB 0.782 69.640 68.868 -0.017 0.000 0.930 1154 T HN 0.535 nan 8.240 nan 0.000 0.447 1155 Y N 0.357 120.549 120.300 -0.180 0.000 2.689 1155 Y HA 0.694 5.245 4.550 0.000 0.000 0.333 1155 Y C -1.306 174.516 175.900 -0.129 0.000 1.208 1155 Y CA -1.490 56.503 58.100 -0.178 0.000 1.055 1155 Y CB 1.260 39.573 38.460 -0.244 0.000 1.304 1155 Y HN 0.440 nan 8.280 nan 0.000 0.455 1156 Q N 2.333 122.132 119.800 -0.002 0.000 2.387 1156 Q HA 0.633 4.973 4.340 0.001 0.000 0.273 1156 Q C -0.743 175.384 176.000 0.211 0.000 1.089 1156 Q CA -1.295 54.507 55.803 -0.001 0.000 0.824 1156 Q CB 3.263 32.039 28.738 0.062 0.000 1.367 1156 Q HN 0.740 nan 8.270 nan 0.000 0.443 1157 I N -1.811 118.816 120.570 0.096 0.000 2.581 1157 I HA 0.380 4.550 4.170 0.001 0.000 0.288 1157 I C -0.423 175.828 176.117 0.224 0.000 1.047 1157 I CA -0.456 60.847 61.300 0.005 0.000 1.374 1157 I CB 0.543 38.300 38.000 -0.405 0.000 1.423 1157 I HN 0.410 nan 8.210 nan 0.000 0.549 1158 M N 4.642 124.373 119.600 0.217 0.000 2.268 1158 M HA 0.396 4.876 4.480 0.001 0.000 0.344 1158 M C 0.002 176.351 176.300 0.082 0.000 1.106 1158 M CA -0.549 54.847 55.300 0.162 0.000 1.010 1158 M CB 1.642 34.295 32.600 0.089 0.000 1.649 1158 M HN 0.607 nan 8.290 nan 0.000 0.443 1159 R N 3.895 124.168 120.500 -0.379 0.000 2.480 1159 R HA 0.161 4.501 4.340 0.001 0.000 0.303 1159 R C -2.320 173.849 176.300 -0.219 0.000 0.985 1159 R CA -1.004 54.689 56.100 -0.679 0.000 1.051 1159 R CB 0.126 29.827 30.300 -0.999 0.000 0.935 1159 R HN 0.300 nan 8.270 nan 0.000 0.410 1160 P HA 0.060 nan 4.420 nan 0.000 0.272 1160 P C -0.786 176.473 177.300 -0.069 0.000 1.230 1160 P CA -0.149 62.922 63.100 -0.049 0.000 0.788 1160 P CB 0.719 32.411 31.700 -0.013 0.000 0.949 1161 E N 0.000 120.171 120.200 -0.049 0.000 2.725 1161 E HA 0.000 4.350 4.350 0.001 0.000 0.291 1161 E CA 0.000 56.373 56.400 -0.044 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