REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3p0n_1_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 0.000 174.955 174.900 0.091 0.000 0.946 952 G CA 0.000 45.151 45.100 0.085 0.000 0.502 953 T N 1.671 116.298 114.554 0.123 0.000 2.817 953 T HA 0.612 4.962 4.350 -0.001 0.000 0.293 953 T C -0.065 174.666 174.700 0.051 0.000 0.964 953 T CA 0.344 62.478 62.100 0.055 0.000 1.085 953 T CB 1.638 70.471 68.868 -0.058 0.000 0.921 953 T HN 0.131 nan 8.240 nan 0.000 0.502 954 I N 3.444 124.022 120.570 0.014 0.000 2.474 954 I HA 0.421 4.590 4.170 -0.001 0.000 0.294 954 I C -0.639 175.469 176.117 -0.014 0.000 1.005 954 I CA -0.810 60.498 61.300 0.013 0.000 1.113 954 I CB 1.631 39.638 38.000 0.012 0.000 1.289 954 I HN 0.331 nan 8.210 nan 0.000 0.436 955 L N 6.737 127.958 121.223 -0.004 0.000 2.313 955 L HA 0.531 4.871 4.340 -0.001 0.000 0.283 955 L C -0.820 176.057 176.870 0.010 0.000 1.013 955 L CA -0.722 54.112 54.840 -0.009 0.000 0.816 955 L CB 1.453 43.510 42.059 -0.003 0.000 1.236 955 L HN 0.343 nan 8.230 nan 0.000 0.419 956 I N 2.250 122.827 120.570 0.012 0.000 2.362 956 I HA 0.253 4.423 4.170 -0.001 0.000 0.289 956 I C -0.273 175.877 176.117 0.056 0.000 0.994 956 I CA -0.656 60.660 61.300 0.027 0.000 1.158 956 I CB 1.441 39.450 38.000 0.015 0.000 1.315 956 I HN 0.465 nan 8.210 nan 0.000 0.451 957 D N 6.260 126.699 120.400 0.064 0.000 2.425 957 D HA 0.265 4.905 4.640 -0.001 0.000 0.247 957 D C 0.143 176.513 176.300 0.117 0.000 1.147 957 D CA 0.173 54.231 54.000 0.096 0.000 0.879 957 D CB 0.978 41.827 40.800 0.081 0.000 1.179 957 D HN 0.288 nan 8.370 nan 0.000 0.456 958 L N 1.464 122.801 121.223 0.190 0.000 2.334 958 L HA 0.215 4.555 4.340 -0.001 0.000 0.277 958 L C 0.896 177.881 176.870 0.192 0.000 1.075 958 L CA -0.599 54.377 54.840 0.227 0.000 0.804 958 L CB 1.408 43.671 42.059 0.340 0.000 1.174 958 L HN 0.289 nan 8.230 nan 0.000 0.438 959 S N 3.097 118.834 115.700 0.061 0.000 2.564 959 S HA 0.219 4.688 4.470 -0.001 0.000 0.278 959 S C -1.558 172.814 174.600 -0.379 0.000 1.333 959 S CA -1.179 56.959 58.200 -0.104 0.000 1.048 959 S CB 1.005 64.162 63.200 -0.072 0.000 0.900 959 S HN 0.395 nan 8.310 nan 0.000 0.505 960 P HA -0.015 nan 4.420 nan 0.000 0.225 960 P C 0.304 177.300 177.300 -0.506 0.000 1.148 960 P CA 0.865 63.205 63.100 -1.268 0.000 0.779 960 P CB 0.044 31.200 31.700 -0.906 0.000 0.780 961 D N -1.131 119.108 120.400 -0.268 0.000 2.355 961 D HA -0.035 4.605 4.640 -0.001 0.000 0.218 961 D C 0.436 176.706 176.300 -0.049 0.000 1.004 961 D CA 0.652 54.580 54.000 -0.119 0.000 0.880 961 D CB -0.198 40.551 40.800 -0.084 0.000 0.911 961 D HN 0.191 nan 8.370 nan 0.000 0.528 962 D N 1.112 121.495 120.400 -0.028 0.000 2.308 962 D HA 0.027 4.667 4.640 -0.001 0.000 0.251 962 D C 1.140 177.498 176.300 0.097 0.000 1.127 962 D CA -0.183 53.847 54.000 0.049 0.000 0.876 962 D CB 1.170 42.020 40.800 0.084 0.000 1.176 962 D HN -0.182 nan 8.370 nan 0.000 0.446 963 K N 2.540 122.986 120.400 0.077 0.000 2.211 963 K HA -0.182 4.138 4.320 -0.001 0.000 0.204 963 K C 1.546 178.207 176.600 0.102 0.000 1.047 963 K CA 0.814 57.150 56.287 0.081 0.000 0.935 963 K CB 0.219 32.753 32.500 0.057 0.000 0.728 963 K HN 0.578 nan 8.250 nan 0.000 0.452 964 E N 0.457 120.726 120.200 0.116 0.000 2.077 964 E HA -0.201 4.149 4.350 -0.001 0.000 0.193 964 E C 1.839 178.504 176.600 0.109 0.000 0.989 964 E CA 0.864 57.336 56.400 0.119 0.000 0.800 964 E CB -0.113 29.683 29.700 0.160 0.000 0.746 964 E HN 0.215 nan 8.360 nan 0.000 0.452 965 F N 1.781 121.735 119.950 0.007 0.000 2.095 965 F HA -0.241 4.287 4.527 0.003 0.000 0.298 965 F C 2.224 177.998 175.800 -0.044 0.000 1.104 965 F CA 1.991 59.980 58.000 -0.019 0.000 1.232 965 F CB -0.245 38.758 39.000 0.004 0.000 0.987 965 F HN 0.041 nan 8.300 nan 0.000 0.475 966 Q N -0.893 119.107 119.800 0.333 0.000 2.124 966 Q HA -0.189 4.151 4.340 -0.001 0.000 0.202 966 Q C 2.493 178.522 176.000 0.048 0.000 0.977 966 Q CA 1.643 57.573 55.803 0.212 0.000 0.850 966 Q CB -0.419 28.413 28.738 0.156 0.000 0.901 966 Q HN 0.428 nan 8.270 nan 0.000 0.429 967 S N -0.243 115.467 115.700 0.016 0.000 2.368 967 S HA -0.112 4.358 4.470 -0.001 0.000 0.224 967 S C 1.963 176.493 174.600 -0.117 0.000 1.029 967 S CA 0.957 59.143 58.200 -0.023 0.000 0.988 967 S CB -0.081 63.123 63.200 0.006 0.000 0.838 967 S HN 0.207 nan 8.310 nan 0.000 0.462 968 V N 1.774 121.549 119.914 -0.231 0.000 2.358 968 V HA -0.128 3.992 4.120 -0.001 0.000 0.246 968 V C 2.516 178.385 176.094 -0.375 0.000 1.047 968 V CA 2.214 64.264 62.300 -0.416 0.000 1.035 968 V CB -0.828 30.623 31.823 -0.621 0.000 0.658 968 V HN 0.633 nan 8.190 nan 0.000 0.452 969 E N 0.424 120.422 120.200 -0.336 0.000 2.058 969 E HA -0.317 4.032 4.350 -0.001 0.000 0.194 969 E C 2.152 178.681 176.600 -0.119 0.000 0.997 969 E CA 1.806 58.059 56.400 -0.244 0.000 0.801 969 E CB -0.137 29.478 29.700 -0.141 0.000 0.746 969 E HN 0.585 nan 8.360 nan 0.000 0.450 970 E N 0.641 120.798 120.200 -0.071 0.000 2.106 970 E HA -0.213 4.136 4.350 -0.001 0.000 0.192 970 E C 1.813 178.398 176.600 -0.025 0.000 0.984 970 E CA 1.490 57.876 56.400 -0.023 0.000 0.806 970 E CB -0.152 29.549 29.700 0.001 0.000 0.750 970 E HN 0.267 nan 8.360 nan 0.000 0.458 971 E N -0.504 119.656 120.200 -0.067 0.000 2.077 971 E HA -0.158 4.192 4.350 -0.001 0.000 0.193 971 E C 1.866 178.490 176.600 0.040 0.000 0.989 971 E CA 1.336 57.724 56.400 -0.020 0.000 0.800 971 E CB -0.278 29.331 29.700 -0.152 0.000 0.746 971 E HN 0.285 nan 8.360 nan 0.000 0.452 972 M N 0.102 119.654 119.600 -0.080 0.000 2.065 972 M HA -0.179 4.301 4.480 -0.001 0.000 0.259 972 M C 1.942 178.256 176.300 0.023 0.000 1.071 972 M CA 1.708 56.876 55.300 -0.219 0.000 1.109 972 M CB -0.210 32.168 32.600 -0.370 0.000 1.313 972 M HN 0.039 nan 8.290 nan 0.000 0.408 973 Q N -0.592 119.248 119.800 0.068 0.000 2.079 973 Q HA -0.092 4.248 4.340 -0.001 0.000 0.200 973 Q C 2.203 178.228 176.000 0.041 0.000 0.974 973 Q CA 1.953 57.814 55.803 0.096 0.000 0.840 973 Q CB -0.886 27.887 28.738 0.059 0.000 0.898 973 Q HN 0.758 nan 8.270 nan 0.000 0.430 974 S N 0.016 115.737 115.700 0.036 0.000 2.522 974 S HA -0.042 4.428 4.470 -0.001 0.000 0.227 974 S C 1.657 176.284 174.600 0.045 0.000 0.986 974 S CA 1.098 59.319 58.200 0.034 0.000 0.929 974 S CB -0.301 62.922 63.200 0.040 0.000 0.769 974 S HN 0.410 nan 8.310 nan 0.000 0.529 975 T N -0.646 113.944 114.554 0.060 0.000 3.176 975 T HA 0.414 4.763 4.350 -0.001 0.000 0.263 975 T C 0.186 174.919 174.700 0.055 0.000 1.021 975 T CA -0.445 61.701 62.100 0.078 0.000 0.905 975 T CB -0.244 68.716 68.868 0.153 0.000 1.057 975 T HN 0.110 nan 8.240 nan 0.000 0.558 976 V N 3.494 123.425 119.914 0.028 0.000 2.572 976 V HA 0.421 4.540 4.120 -0.001 0.000 0.291 976 V C 0.606 176.662 176.094 -0.063 0.000 1.039 976 V CA -0.463 61.830 62.300 -0.011 0.000 1.055 976 V CB 0.014 31.765 31.823 -0.119 0.000 0.969 976 V HN 0.728 nan 8.190 nan 0.000 0.482 977 R N 3.101 123.545 120.500 -0.092 0.000 2.905 977 R HA 0.654 4.993 4.340 -0.001 0.000 0.260 977 R C -0.794 175.348 176.300 -0.263 0.000 1.086 977 R CA -1.027 54.966 56.100 -0.179 0.000 0.978 977 R CB 1.732 31.916 30.300 -0.193 0.000 1.215 977 R HN 0.554 nan 8.270 nan 0.000 0.480 978 E N 1.259 121.312 120.200 -0.244 0.000 2.383 978 E HA 0.119 4.469 4.350 -0.001 0.000 0.264 978 E C -0.551 175.846 176.600 -0.338 0.000 1.050 978 E CA -0.152 56.124 56.400 -0.206 0.000 0.896 978 E CB 0.616 30.239 29.700 -0.129 0.000 0.982 978 E HN 0.360 nan 8.360 nan 0.000 0.424 979 H N 1.455 120.480 119.070 -0.075 0.000 2.529 979 H HA 0.234 4.790 4.556 -0.001 0.000 0.348 979 H C 0.577 175.899 175.328 -0.011 0.000 1.152 979 H CA -0.552 55.480 56.048 -0.027 0.000 1.202 979 H CB 1.566 31.317 29.762 -0.018 0.000 1.562 979 H HN 0.425 nan 8.280 nan 0.000 0.515 980 R N 0.448 121.004 120.500 0.094 0.000 2.280 980 R HA -0.089 4.251 4.340 -0.001 0.000 0.207 980 R C 0.702 177.038 176.300 0.059 0.000 1.043 980 R CA 1.087 57.220 56.100 0.055 0.000 1.006 980 R CB 0.083 30.412 30.300 0.048 0.000 0.885 980 R HN 0.579 nan 8.270 nan 0.000 0.467 981 D N -0.405 120.048 120.400 0.089 0.000 2.336 981 D HA 0.006 4.646 4.640 -0.001 0.000 0.229 981 D C 1.077 177.427 176.300 0.084 0.000 1.061 981 D CA 0.661 54.703 54.000 0.070 0.000 0.875 981 D CB -0.053 40.798 40.800 0.085 0.000 0.904 981 D HN 0.192 nan 8.370 nan 0.000 0.525 982 G N -0.370 108.475 108.800 0.075 0.000 2.168 982 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.257 982 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.257 982 G C 1.144 176.088 174.900 0.073 0.000 0.997 982 G CA 0.526 45.663 45.100 0.062 0.000 0.708 982 G HN 1.437 nan 8.290 nan 0.000 0.520 983 G N -1.871 106.980 108.800 0.085 0.000 2.179 983 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.220 983 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.220 983 G C 0.834 175.778 174.900 0.073 0.000 0.990 983 G CA 1.371 46.516 45.100 0.075 0.000 0.646 983 G HN 1.162 nan 8.290 nan 0.000 0.517 984 H N 0.596 119.666 119.070 -0.001 0.000 2.289 984 H HA -0.079 4.477 4.556 -0.000 0.000 0.296 984 H C 2.726 178.032 175.328 -0.037 0.000 1.091 984 H CA 2.747 58.785 56.048 -0.016 0.000 1.274 984 H CB -0.063 29.689 29.762 -0.017 0.000 1.364 984 H HN 0.653 nan 8.280 nan 0.000 0.490 985 A N -0.370 122.447 122.820 -0.006 0.000 1.874 985 A HA 0.048 4.367 4.320 -0.001 0.000 0.214 985 A C 2.574 180.087 177.584 -0.118 0.000 1.189 985 A CA 1.266 53.239 52.037 -0.108 0.000 0.615 985 A CB -0.673 18.245 19.000 -0.137 0.000 0.830 985 A HN 0.532 nan 8.150 nan 0.000 0.443 986 G N -2.020 106.738 108.800 -0.070 0.000 2.939 986 G HA2 0.477 4.437 3.960 -0.001 0.000 0.216 986 G HA3 0.477 4.437 3.960 -0.001 0.000 0.216 986 G C 0.763 175.743 174.900 0.133 0.000 1.125 986 G CA 0.627 45.735 45.100 0.013 0.000 0.766 986 G HN 1.674 nan 8.290 nan 0.000 0.541 987 G N -0.378 108.485 108.800 0.106 0.000 2.612 987 G HA2 -0.097 3.863 3.960 -0.001 0.000 0.686 987 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.686 987 G C -0.694 174.386 174.900 0.299 0.000 1.274 987 G CA -0.688 44.497 45.100 0.141 0.000 0.849 987 G HN 0.452 nan 8.290 nan 0.000 0.595 988 I N 1.377 122.114 120.570 0.279 0.000 2.304 988 I HA 0.688 4.858 4.170 -0.001 0.000 0.291 988 I C 0.302 176.696 176.117 0.462 0.000 1.018 988 I CA -0.358 61.099 61.300 0.262 0.000 1.260 988 I CB 0.429 38.553 38.000 0.205 0.000 1.390 988 I HN 0.704 nan 8.210 nan 0.000 0.475 989 F N 4.268 124.275 119.950 0.094 0.000 2.744 989 F HA 0.444 4.971 4.527 -0.000 0.000 0.311 989 F C -0.570 175.204 175.800 -0.043 0.000 1.144 989 F CA -0.993 57.034 58.000 0.046 0.000 0.938 989 F CB 0.828 39.859 39.000 0.053 0.000 1.292 989 F HN 0.152 nan 8.300 nan 0.000 0.444 990 N N 0.512 119.211 118.700 -0.002 0.000 2.227 990 N HA 0.153 4.893 4.740 -0.001 0.000 0.196 990 N C -0.593 174.869 175.510 -0.080 0.000 1.142 990 N CA 0.081 53.061 53.050 -0.117 0.000 0.887 990 N CB 0.761 39.206 38.487 -0.071 0.000 1.022 990 N HN 0.789 nan 8.380 nan 0.000 0.500 991 R N -1.011 119.493 120.500 0.007 0.000 2.733 991 R HA 0.363 4.702 4.340 -0.001 0.000 0.272 991 R C -1.725 174.462 176.300 -0.188 0.000 1.029 991 R CA -0.678 55.339 56.100 -0.139 0.000 0.888 991 R CB 0.651 30.927 30.300 -0.041 0.000 1.251 991 R HN -0.244 nan 8.270 nan 0.000 0.464 992 Y N -0.110 120.232 120.300 0.069 0.000 2.457 992 Y HA 0.372 4.922 4.550 -0.001 0.000 0.333 992 Y C 0.079 175.998 175.900 0.032 0.000 1.119 992 Y CA -1.125 56.986 58.100 0.019 0.000 1.143 992 Y CB 1.428 39.837 38.460 -0.085 0.000 1.230 992 Y HN 0.619 nan 8.280 nan 0.000 0.469 993 N N 2.113 120.947 118.700 0.224 0.000 2.437 993 N HA 0.214 4.953 4.740 -0.001 0.000 0.243 993 N C -1.332 174.258 175.510 0.134 0.000 1.041 993 N CA -0.193 52.942 53.050 0.142 0.000 0.940 993 N CB 0.165 38.708 38.487 0.093 0.000 1.133 993 N HN 0.435 nan 8.380 nan 0.000 0.506 994 I N 5.016 125.653 120.570 0.111 0.000 2.396 994 I HA 0.050 4.220 4.170 -0.001 0.000 0.289 994 I C 1.288 177.462 176.117 0.095 0.000 1.056 994 I CA 0.029 61.371 61.300 0.070 0.000 1.365 994 I CB 0.859 38.866 38.000 0.012 0.000 1.407 994 I HN 0.605 nan 8.210 nan 0.000 0.509 995 L N 5.201 126.449 121.223 0.042 0.000 2.357 995 L HA 0.215 4.554 4.340 -0.001 0.000 0.211 995 L C 0.818 177.743 176.870 0.092 0.000 1.075 995 L CA 0.460 55.310 54.840 0.015 0.000 0.830 995 L CB 0.159 42.125 42.059 -0.155 0.000 0.996 995 L HN 0.559 nan 8.230 nan 0.000 0.467 996 K N 0.425 120.887 120.400 0.102 0.000 2.572 996 K HA 0.477 4.796 4.320 -0.001 0.000 0.263 996 K C -1.883 174.769 176.600 0.087 0.000 0.932 996 K CA -0.486 55.894 56.287 0.154 0.000 0.838 996 K CB 2.225 34.783 32.500 0.097 0.000 1.366 996 K HN -0.117 nan 8.250 nan 0.000 0.425 997 I N 3.519 124.169 120.570 0.134 0.000 2.447 997 I HA 0.274 4.444 4.170 -0.001 0.000 0.287 997 I C -0.875 175.329 176.117 0.145 0.000 1.023 997 I CA -0.681 60.632 61.300 0.022 0.000 1.083 997 I CB 2.150 39.987 38.000 -0.272 0.000 1.245 997 I HN 0.483 nan 8.210 nan 0.000 0.434 998 Q N 5.468 125.349 119.800 0.135 0.000 2.337 998 Q HA 0.454 4.793 4.340 -0.001 0.000 0.266 998 Q C -0.929 175.143 176.000 0.119 0.000 1.023 998 Q CA -0.998 54.877 55.803 0.119 0.000 0.829 998 Q CB 2.990 31.769 28.738 0.067 0.000 1.306 998 Q HN 0.400 nan 8.270 nan 0.000 0.449 999 K N 1.531 121.972 120.400 0.068 0.000 2.322 999 K HA 0.256 4.576 4.320 -0.001 0.000 0.283 999 K C -0.804 175.739 176.600 -0.095 0.000 1.042 999 K CA -0.171 56.071 56.287 -0.076 0.000 0.958 999 K CB 0.881 33.333 32.500 -0.079 0.000 0.984 999 K HN 0.320 nan 8.250 nan 0.000 0.473 1000 V N 4.084 123.902 119.914 -0.160 0.000 2.370 1000 V HA 0.210 4.330 4.120 -0.001 0.000 0.279 1000 V C -0.314 175.724 176.094 -0.092 0.000 1.029 1000 V CA -0.776 61.434 62.300 -0.151 0.000 0.870 1000 V CB 1.164 32.842 31.823 -0.241 0.000 0.984 1000 V HN 0.852 nan 8.190 nan 0.000 0.451 1001 C N 4.864 124.139 119.300 -0.042 0.000 2.364 1001 C HA 0.622 5.082 4.460 -0.001 0.000 0.324 1001 C C -0.055 174.979 174.990 0.073 0.000 1.234 1001 C CA -0.839 58.195 59.018 0.027 0.000 1.417 1001 C CB 0.681 28.404 27.740 -0.028 0.000 2.101 1001 C HN 0.888 nan 8.230 nan 0.000 0.466 1002 N N 2.289 121.106 118.700 0.194 0.000 2.599 1002 N HA 0.137 4.877 4.740 -0.001 0.000 0.283 1002 N C 0.313 175.970 175.510 0.245 0.000 1.160 1002 N CA -0.285 52.875 53.050 0.183 0.000 0.869 1002 N CB 1.162 39.747 38.487 0.162 0.000 1.448 1002 N HN 0.760 nan 8.380 nan 0.000 0.535 1003 K N 2.650 123.146 120.400 0.159 0.000 2.032 1003 K HA -0.148 4.172 4.320 -0.001 0.000 0.209 1003 K C 1.599 178.317 176.600 0.196 0.000 1.048 1003 K CA 1.469 57.856 56.287 0.168 0.000 0.927 1003 K CB 0.203 32.764 32.500 0.102 0.000 0.712 1003 K HN 0.459 nan 8.250 nan 0.000 0.441 1004 K N 0.544 121.035 120.400 0.153 0.000 2.057 1004 K HA -0.104 4.216 4.320 -0.001 0.000 0.206 1004 K C 2.076 178.773 176.600 0.161 0.000 1.050 1004 K CA 1.150 57.512 56.287 0.125 0.000 0.935 1004 K CB -0.009 32.546 32.500 0.092 0.000 0.715 1004 K HN 0.146 nan 8.250 nan 0.000 0.439 1005 L N -0.100 121.265 121.223 0.236 0.000 2.093 1005 L HA -0.163 4.177 4.340 -0.001 0.000 0.208 1005 L C 2.449 179.553 176.870 0.391 0.000 1.085 1005 L CA 0.935 55.962 54.840 0.311 0.000 0.755 1005 L CB -0.540 41.723 42.059 0.340 0.000 0.904 1005 L HN 0.500 nan 8.230 nan 0.000 0.435 1006 W N 1.825 123.211 121.300 0.144 0.000 2.355 1006 W HA -0.210 4.450 4.660 0.000 0.000 0.309 1006 W C 2.065 178.575 176.519 -0.015 0.000 1.206 1006 W CA 1.725 58.965 57.345 -0.175 0.000 1.284 1006 W CB 0.027 29.300 29.460 -0.312 0.000 1.145 1006 W HN 0.230 nan 8.180 nan 0.000 0.502 1007 E N -0.009 120.189 120.200 -0.003 0.000 2.077 1007 E HA -0.269 4.080 4.350 -0.001 0.000 0.193 1007 E C 2.231 178.768 176.600 -0.105 0.000 0.989 1007 E CA 1.254 57.595 56.400 -0.098 0.000 0.800 1007 E CB -0.463 29.244 29.700 0.012 0.000 0.746 1007 E HN 0.227 nan 8.360 nan 0.000 0.452 1008 R N 0.168 120.655 120.500 -0.022 0.000 2.083 1008 R HA -0.230 4.109 4.340 -0.001 0.000 0.237 1008 R C 2.317 178.607 176.300 -0.017 0.000 1.137 1008 R CA 1.680 57.780 56.100 -0.001 0.000 0.951 1008 R CB -0.371 29.970 30.300 0.069 0.000 0.851 1008 R HN 0.254 nan 8.270 nan 0.000 0.434 1009 Y N 1.097 121.303 120.300 -0.156 0.000 2.097 1009 Y HA -0.270 4.280 4.550 0.000 0.000 0.282 1009 Y C 2.560 178.215 175.900 -0.408 0.000 1.152 1009 Y CA 2.498 60.444 58.100 -0.256 0.000 1.136 1009 Y CB -0.519 37.762 38.460 -0.299 0.000 0.975 1009 Y HN 0.277 nan 8.280 nan 0.000 0.498 1010 T N -2.370 111.778 114.554 -0.676 0.000 2.915 1010 T HA -0.248 4.102 4.350 -0.001 0.000 0.269 1010 T C 1.958 176.424 174.700 -0.390 0.000 1.071 1010 T CA 1.625 63.334 62.100 -0.652 0.000 1.132 1010 T CB -0.865 67.628 68.868 -0.624 0.000 0.878 1010 T HN 0.639 nan 8.240 nan 0.000 0.479 1011 H N 1.339 120.201 119.070 -0.346 0.000 2.326 1011 H HA 0.023 4.579 4.556 -0.001 0.000 0.301 1011 H C 2.593 177.769 175.328 -0.253 0.000 1.081 1011 H CA 1.817 57.722 56.048 -0.238 0.000 1.334 1011 H CB -0.042 29.624 29.762 -0.160 0.000 1.385 1011 H HN 0.281 nan 8.280 nan 0.000 0.504 1012 R N 1.287 121.672 120.500 -0.192 0.000 2.090 1012 R HA -0.051 4.288 4.340 -0.001 0.000 0.228 1012 R C 2.652 178.717 176.300 -0.392 0.000 1.110 1012 R CA 1.416 57.371 56.100 -0.242 0.000 0.973 1012 R CB -0.597 29.602 30.300 -0.169 0.000 0.869 1012 R HN 0.274 nan 8.270 nan 0.000 0.440 1013 R N 0.322 120.488 120.500 -0.557 0.000 2.081 1013 R HA -0.128 4.212 4.340 -0.001 0.000 0.235 1013 R C 2.058 178.113 176.300 -0.409 0.000 1.131 1013 R CA 1.920 57.677 56.100 -0.572 0.000 0.960 1013 R CB -0.204 29.646 30.300 -0.749 0.000 0.856 1013 R HN 0.172 nan 8.270 nan 0.000 0.436 1014 K N 0.475 120.650 120.400 -0.375 0.000 2.057 1014 K HA -0.168 4.152 4.320 -0.001 0.000 0.207 1014 K C 1.716 178.137 176.600 -0.297 0.000 1.049 1014 K CA 1.816 57.922 56.287 -0.302 0.000 0.931 1014 K CB 0.055 32.386 32.500 -0.282 0.000 0.714 1014 K HN 0.316 nan 8.250 nan 0.000 0.440 1015 E N 0.005 120.001 120.200 -0.340 0.000 2.077 1015 E HA -0.161 4.188 4.350 -0.001 0.000 0.193 1015 E C 2.010 178.451 176.600 -0.265 0.000 0.989 1015 E CA 1.338 57.570 56.400 -0.279 0.000 0.800 1015 E CB 0.049 29.595 29.700 -0.257 0.000 0.746 1015 E HN 0.090 nan 8.360 nan 0.000 0.452 1016 V N 0.922 120.630 119.914 -0.344 0.000 2.358 1016 V HA -0.249 3.871 4.120 -0.001 0.000 0.246 1016 V C 2.459 178.283 176.094 -0.451 0.000 1.047 1016 V CA 1.846 63.831 62.300 -0.524 0.000 1.035 1016 V CB -0.435 31.015 31.823 -0.622 0.000 0.658 1016 V HN 0.262 nan 8.190 nan 0.000 0.452 1017 S N -0.441 115.056 115.700 -0.337 0.000 2.370 1017 S HA -0.275 4.195 4.470 -0.001 0.000 0.226 1017 S C 1.973 176.460 174.600 -0.189 0.000 1.033 1017 S CA 2.179 60.235 58.200 -0.240 0.000 1.011 1017 S CB -0.251 62.833 63.200 -0.194 0.000 0.852 1017 S HN 0.722 nan 8.310 nan 0.000 0.457 1018 E N 0.257 120.343 120.200 -0.191 0.000 2.072 1018 E HA -0.115 4.234 4.350 -0.001 0.000 0.191 1018 E C 2.200 178.678 176.600 -0.202 0.000 0.985 1018 E CA 1.211 57.516 56.400 -0.159 0.000 0.801 1018 E CB -0.131 29.485 29.700 -0.140 0.000 0.750 1018 E HN 0.651 nan 8.360 nan 0.000 0.452 1019 E N 0.581 120.660 120.200 -0.201 0.000 2.153 1019 E HA -0.148 4.201 4.350 -0.001 0.000 0.194 1019 E C 1.137 177.534 176.600 -0.338 0.000 0.988 1019 E CA 0.633 56.920 56.400 -0.188 0.000 0.811 1019 E CB 0.005 29.709 29.700 0.007 0.000 0.746 1019 E HN 0.014 nan 8.360 nan 0.000 0.466 1020 N N -0.257 118.279 118.700 -0.274 0.000 2.376 1020 N HA 0.000 4.740 4.740 -0.001 0.000 0.249 1020 N C -1.216 174.213 175.510 -0.134 0.000 1.140 1020 N CA 0.020 52.953 53.050 -0.194 0.000 0.870 1020 N CB -0.407 38.046 38.487 -0.057 0.000 1.124 1020 N HN 0.112 nan 8.380 nan 0.000 0.505 1021 H N -0.323 118.755 119.070 0.013 0.000 2.819 1021 H HA -0.180 4.375 4.556 -0.001 0.000 0.315 1021 H C -0.354 174.982 175.328 0.013 0.000 1.242 1021 H CA 0.521 56.574 56.048 0.008 0.000 1.157 1021 H CB -1.999 27.768 29.762 0.009 0.000 1.451 1021 H HN 0.273 nan 8.280 nan 0.000 0.430 1022 N N -0.503 118.212 118.700 0.024 0.000 2.783 1022 N HA -0.208 4.532 4.740 -0.001 0.000 0.247 1022 N C -0.880 174.679 175.510 0.082 0.000 1.089 1022 N CA 1.483 54.544 53.050 0.020 0.000 0.690 1022 N CB -1.212 37.285 38.487 0.017 0.000 0.991 1022 N HN 0.807 nan 8.380 nan 0.000 0.552 1023 H N -0.981 118.050 119.070 -0.066 0.000 3.177 1023 H HA 0.658 5.214 4.556 -0.001 0.000 0.314 1023 H C 0.634 175.898 175.328 -0.107 0.000 1.059 1023 H CA 0.087 56.097 56.048 -0.062 0.000 1.515 1023 H CB 0.598 30.345 29.762 -0.024 0.000 1.672 1023 H HN 0.092 nan 8.280 nan 0.000 0.514 1024 A N 3.799 126.489 122.820 -0.217 0.000 2.015 1024 A HA -0.078 4.242 4.320 -0.001 0.000 0.219 1024 A C 1.116 178.410 177.584 -0.483 0.000 1.163 1024 A CA 0.982 52.819 52.037 -0.333 0.000 0.646 1024 A CB -0.404 18.457 19.000 -0.232 0.000 0.806 1024 A HN 0.865 nan 8.150 nan 0.000 0.448 1025 N N -0.340 117.918 118.700 -0.737 0.000 2.708 1025 N HA -0.175 4.565 4.740 -0.001 0.000 0.255 1025 N C -0.311 175.020 175.510 -0.299 0.000 1.046 1025 N CA 1.104 53.778 53.050 -0.627 0.000 0.715 1025 N CB -1.519 36.573 38.487 -0.659 0.000 0.895 1025 N HN 0.791 nan 8.380 nan 0.000 0.545 1026 E N 0.879 120.959 120.200 -0.200 0.000 2.227 1026 E HA 0.319 4.669 4.350 -0.001 0.000 0.282 1026 E C -0.201 176.305 176.600 -0.157 0.000 1.015 1026 E CA -0.545 55.762 56.400 -0.155 0.000 0.823 1026 E CB 0.537 30.192 29.700 -0.076 0.000 1.081 1026 E HN 0.178 nan 8.360 nan 0.000 0.396 1027 R N 3.271 123.636 120.500 -0.225 0.000 2.919 1027 R HA 0.489 4.828 4.340 -0.001 0.000 0.260 1027 R C -0.513 175.608 176.300 -0.300 0.000 1.067 1027 R CA -1.072 54.875 56.100 -0.256 0.000 1.003 1027 R CB 1.156 31.232 30.300 -0.373 0.000 1.192 1027 R HN 0.608 nan 8.270 nan 0.000 0.488 1028 M N 2.376 121.785 119.600 -0.320 0.000 2.167 1028 M HA 0.504 4.984 4.480 -0.001 0.000 0.333 1028 M C -0.714 175.311 176.300 -0.458 0.000 1.030 1028 M CA -0.383 54.572 55.300 -0.574 0.000 0.963 1028 M CB 0.796 32.961 32.600 -0.724 0.000 1.589 1028 M HN 0.390 nan 8.290 nan 0.000 0.431 1029 L N 2.279 123.235 121.223 -0.445 0.000 2.393 1029 L HA 0.626 4.966 4.340 -0.001 0.000 0.260 1029 L C -0.888 176.029 176.870 0.078 0.000 1.002 1029 L CA -0.745 54.042 54.840 -0.088 0.000 0.818 1029 L CB 2.390 44.456 42.059 0.011 0.000 1.369 1029 L HN 0.378 nan 8.230 nan 0.000 0.412 1030 F N -0.064 120.190 119.950 0.507 0.000 2.382 1030 F HA 0.406 4.932 4.527 -0.001 0.000 0.331 1030 F C 0.147 176.236 175.800 0.482 0.000 1.121 1030 F CA -0.050 58.230 58.000 0.466 0.000 1.183 1030 F CB 0.651 39.824 39.000 0.287 0.000 1.207 1030 F HN 0.368 nan 8.300 nan 0.000 0.555 1031 H N 0.043 119.395 119.070 0.471 0.000 3.017 1031 H HA 0.545 5.101 4.556 -0.001 0.000 0.340 1031 H C -0.532 174.904 175.328 0.180 0.000 1.014 1031 H CA -0.630 55.552 56.048 0.223 0.000 1.341 1031 H CB 1.275 31.131 29.762 0.156 0.000 1.739 1031 H HN 0.748 nan 8.280 nan 0.000 0.506 1032 G N 2.399 111.032 108.800 -0.278 0.000 2.379 1032 G HA2 0.503 4.462 3.960 -0.001 0.000 0.327 1032 G HA3 0.503 4.462 3.960 -0.001 0.000 0.327 1032 G C -1.186 173.493 174.900 -0.369 0.000 1.145 1032 G CA -0.393 44.595 45.100 -0.188 0.000 0.905 1032 G HN 0.611 nan 8.290 nan 0.000 0.466 1033 S N 1.773 117.358 115.700 -0.191 0.000 2.543 1033 S HA 0.583 5.053 4.470 -0.001 0.000 0.274 1033 S C -2.331 172.133 174.600 -0.227 0.000 1.149 1033 S CA -0.860 57.230 58.200 -0.183 0.000 0.866 1033 S CB 2.162 65.376 63.200 0.023 0.000 1.111 1033 S HN 0.200 nan 8.310 nan 0.000 0.457 1034 P HA 0.111 nan 4.420 nan 0.000 0.228 1034 P C 0.302 177.369 177.300 -0.388 0.000 1.151 1034 P CA 0.807 63.634 63.100 -0.456 0.000 0.770 1034 P CB -0.173 31.141 31.700 -0.645 0.000 0.786 1035 F N -1.810 118.171 119.950 0.050 0.000 2.645 1035 F HA 0.154 4.680 4.527 -0.000 0.000 0.300 1035 F C 2.025 177.787 175.800 -0.064 0.000 1.115 1035 F CA -0.677 57.349 58.000 0.043 0.000 1.355 1035 F CB -1.361 37.735 39.000 0.159 0.000 1.026 1035 F HN -0.231 nan 8.300 nan 0.000 0.536 1036 V N 0.977 120.916 119.914 0.041 0.000 2.380 1036 V HA -0.354 3.766 4.120 -0.001 0.000 0.251 1036 V C 2.336 178.409 176.094 -0.035 0.000 1.063 1036 V CA 2.736 65.021 62.300 -0.025 0.000 1.055 1036 V CB -0.327 31.487 31.823 -0.015 0.000 0.657 1036 V HN 0.489 nan 8.190 nan 0.000 0.455 1037 N N 0.332 119.056 118.700 0.040 0.000 2.142 1037 N HA -0.064 4.676 4.740 -0.001 0.000 0.186 1037 N C 1.775 177.361 175.510 0.126 0.000 1.023 1037 N CA 1.876 54.979 53.050 0.089 0.000 0.852 1037 N CB -0.463 38.103 38.487 0.131 0.000 0.998 1037 N HN 0.537 nan 8.380 nan 0.000 0.424 1038 A N 0.489 123.377 122.820 0.114 0.000 1.902 1038 A HA -0.054 4.265 4.320 -0.001 0.000 0.217 1038 A C 2.285 179.860 177.584 -0.015 0.000 1.181 1038 A CA 1.121 53.226 52.037 0.113 0.000 0.623 1038 A CB -0.778 18.333 19.000 0.185 0.000 0.818 1038 A HN 0.401 nan 8.150 nan 0.000 0.443 1039 I N 0.421 120.858 120.570 -0.221 0.000 2.179 1039 I HA -0.269 3.901 4.170 -0.001 0.000 0.242 1039 I C 2.448 178.328 176.117 -0.395 0.000 1.088 1039 I CA 1.834 62.833 61.300 -0.502 0.000 1.357 1039 I CB -0.394 37.096 38.000 -0.849 0.000 1.051 1039 I HN 0.580 nan 8.210 nan 0.000 0.409 1040 I N -2.072 118.296 120.570 -0.336 0.000 2.676 1040 I HA -0.207 3.963 4.170 -0.001 0.000 0.259 1040 I C 2.337 178.220 176.117 -0.390 0.000 1.194 1040 I CA 1.620 62.686 61.300 -0.390 0.000 1.473 1040 I CB -0.622 37.138 38.000 -0.400 0.000 1.096 1040 I HN 0.241 nan 8.210 nan 0.000 0.443 1041 H N 1.658 120.674 119.070 -0.090 0.000 2.451 1041 H HA 0.226 4.781 4.556 -0.001 0.000 0.294 1041 H C 1.322 176.638 175.328 -0.021 0.000 1.028 1041 H CA 0.879 56.903 56.048 -0.040 0.000 1.349 1041 H CB 0.381 30.132 29.762 -0.018 0.000 1.444 1041 H HN 0.400 nan 8.280 nan 0.000 0.538 1042 K N -0.050 120.400 120.400 0.083 0.000 2.402 1042 K HA 0.244 4.564 4.320 -0.001 0.000 0.203 1042 K C 0.430 177.067 176.600 0.063 0.000 1.077 1042 K CA 0.463 56.799 56.287 0.080 0.000 1.051 1042 K CB 2.317 34.873 32.500 0.094 0.000 0.907 1042 K HN 0.317 nan 8.250 nan 0.000 0.554 1043 G N 1.619 110.410 108.800 -0.015 0.000 2.707 1043 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.686 1043 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.686 1043 G C -0.749 174.161 174.900 0.016 0.000 1.315 1043 G CA -0.975 44.119 45.100 -0.010 0.000 0.832 1043 G HN 0.041 nan 8.290 nan 0.000 0.573 1044 F N 2.027 122.056 119.950 0.130 0.000 2.471 1044 F HA 0.522 5.049 4.527 -0.001 0.000 0.353 1044 F C 1.080 177.044 175.800 0.274 0.000 1.113 1044 F CA 1.259 59.414 58.000 0.257 0.000 1.262 1044 F CB 1.368 40.470 39.000 0.170 0.000 1.146 1044 F HN 0.909 nan 8.300 nan 0.000 0.578 1045 D N -0.372 120.334 120.400 0.510 0.000 2.838 1045 D HA 0.237 4.877 4.640 -0.001 0.000 0.334 1045 D C 0.186 176.495 176.300 0.015 0.000 1.315 1045 D CA -0.648 53.451 54.000 0.165 0.000 0.917 1045 D CB 0.347 41.178 40.800 0.052 0.000 1.435 1045 D HN 0.196 nan 8.370 nan 0.000 0.517 1046 E N -0.372 119.815 120.200 -0.022 0.000 2.209 1046 E HA -0.093 4.257 4.350 -0.001 0.000 0.196 1046 E C 1.674 178.209 176.600 -0.108 0.000 0.993 1046 E CA 1.176 57.564 56.400 -0.019 0.000 0.819 1046 E CB -0.321 29.375 29.700 -0.006 0.000 0.745 1046 E HN 0.363 nan 8.360 nan 0.000 0.477 1047 R N -0.248 120.065 120.500 -0.313 0.000 2.241 1047 R HA -0.060 4.280 4.340 -0.001 0.000 0.224 1047 R C 1.050 177.118 176.300 -0.387 0.000 1.101 1047 R CA 1.132 56.971 56.100 -0.436 0.000 0.995 1047 R CB -0.320 29.600 30.300 -0.633 0.000 0.870 1047 R HN 0.488 nan 8.270 nan 0.000 0.463 1048 H N -0.536 118.573 119.070 0.065 0.000 2.551 1048 H HA 0.314 4.870 4.556 -0.000 0.000 0.271 1048 H C 0.390 175.875 175.328 0.261 0.000 0.984 1048 H CA -0.353 55.838 56.048 0.239 0.000 1.164 1048 H CB 0.498 30.460 29.762 0.333 0.000 1.437 1048 H HN 0.144 nan 8.280 nan 0.000 0.550 1049 A N 0.820 123.789 122.820 0.248 0.000 2.332 1049 A HA 0.149 4.469 4.320 -0.001 0.000 0.258 1049 A C -0.816 176.948 177.584 0.300 0.000 1.087 1049 A CA -0.343 51.850 52.037 0.261 0.000 0.802 1049 A CB 0.064 19.183 19.000 0.198 0.000 1.042 1049 A HN 0.591 nan 8.150 nan 0.000 0.489 1050 Y N 3.299 123.670 120.300 0.119 0.000 2.717 1050 Y HA 0.252 4.802 4.550 -0.000 0.000 0.329 1050 Y C 0.508 176.427 175.900 0.033 0.000 1.017 1050 Y CA -1.247 56.842 58.100 -0.019 0.000 1.275 1050 Y CB 0.311 38.545 38.460 -0.377 0.000 1.109 1050 Y HN 0.572 nan 8.280 nan 0.000 0.511 1051 I N 4.020 124.704 120.570 0.190 0.000 2.163 1051 I HA -0.216 3.954 4.170 -0.001 0.000 0.243 1051 I C 2.216 178.262 176.117 -0.118 0.000 1.085 1051 I CA 1.726 63.058 61.300 0.053 0.000 1.347 1051 I CB -1.361 36.684 38.000 0.075 0.000 1.044 1051 I HN 0.778 nan 8.210 nan 0.000 0.408 1052 G N 0.373 109.013 108.800 -0.265 0.000 3.314 1052 G HA2 0.260 4.220 3.960 -0.001 0.000 0.238 1052 G HA3 0.260 4.220 3.960 -0.001 0.000 0.238 1052 G C 0.849 175.261 174.900 -0.813 0.000 1.184 1052 G CA 0.157 45.022 45.100 -0.391 0.000 0.806 1052 G HN 0.489 nan 8.290 nan 0.000 0.536 1053 G N -0.093 107.978 108.800 -1.215 0.000 2.441 1053 G HA2 0.286 4.246 3.960 -0.001 0.000 0.243 1053 G HA3 0.286 4.246 3.960 -0.001 0.000 0.243 1053 G C 1.117 175.811 174.900 -0.343 0.000 1.281 1053 G CA -0.573 43.855 45.100 -1.121 0.000 0.854 1053 G HN 0.205 nan 8.290 nan 0.000 0.560 1054 M N 1.353 120.750 119.600 -0.339 0.000 2.346 1054 M HA -0.033 4.446 4.480 -0.001 0.000 0.263 1054 M C 0.460 176.456 176.300 -0.508 0.000 1.064 1054 M CA 1.422 56.449 55.300 -0.455 0.000 1.083 1054 M CB -0.143 32.037 32.600 -0.699 0.000 1.399 1054 M HN 0.543 nan 8.290 nan 0.000 0.435 1055 F N 0.177 120.273 119.950 0.244 0.000 2.850 1055 F HA 0.539 5.066 4.527 -0.001 0.000 0.306 1055 F C 1.026 176.955 175.800 0.215 0.000 1.162 1055 F CA -0.382 57.722 58.000 0.173 0.000 1.327 1055 F CB -0.383 38.672 39.000 0.093 0.000 0.953 1055 F HN 0.154 nan 8.300 nan 0.000 0.507 1056 G N 0.680 109.648 108.800 0.279 0.000 2.707 1056 G HA2 0.163 4.123 3.960 -0.001 0.000 0.686 1056 G HA3 0.163 4.123 3.960 -0.001 0.000 0.686 1056 G C -0.263 174.852 174.900 0.358 0.000 1.315 1056 G CA -0.800 44.456 45.100 0.259 0.000 0.832 1056 G HN 0.673 nan 8.290 nan 0.000 0.573 1057 A N 0.889 123.870 122.820 0.269 0.000 2.906 1057 A HA 0.688 5.008 4.320 -0.001 0.000 0.289 1057 A C 1.187 178.996 177.584 0.375 0.000 1.675 1057 A CA 1.548 53.738 52.037 0.256 0.000 1.372 1057 A CB -0.683 18.397 19.000 0.134 0.000 1.091 1057 A HN 2.312 nan 8.150 nan 0.000 0.579 1058 G N 0.279 109.318 108.800 0.398 0.000 3.105 1058 G HA2 0.599 4.559 3.960 -0.001 0.000 0.277 1058 G HA3 0.599 4.559 3.960 -0.001 0.000 0.277 1058 G C -0.727 174.315 174.900 0.237 0.000 1.375 1058 G CA -0.845 44.320 45.100 0.109 0.000 0.962 1058 G HN 0.424 nan 8.290 nan 0.000 0.541 1059 I N 0.488 121.098 120.570 0.066 0.000 2.331 1059 I HA 0.296 4.466 4.170 -0.001 0.000 0.292 1059 I C -0.952 175.217 176.117 0.086 0.000 0.998 1059 I CA -0.486 60.898 61.300 0.140 0.000 1.267 1059 I CB 1.172 39.176 38.000 0.006 0.000 1.386 1059 I HN 0.333 nan 8.210 nan 0.000 0.476 1060 Y N 5.522 125.749 120.300 -0.120 0.000 2.323 1060 Y HA 0.541 5.090 4.550 -0.001 0.000 0.331 1060 Y C -0.377 175.358 175.900 -0.275 0.000 1.092 1060 Y CA -0.495 57.575 58.100 -0.050 0.000 1.150 1060 Y CB 1.331 39.786 38.460 -0.008 0.000 1.200 1060 Y HN 0.343 nan 8.280 nan 0.000 0.472 1061 F N 1.135 121.246 119.950 0.268 0.000 2.588 1061 F HA 0.790 5.316 4.527 -0.001 0.000 0.314 1061 F C -0.291 175.704 175.800 0.326 0.000 1.069 1061 F CA -1.014 57.159 58.000 0.289 0.000 0.931 1061 F CB 1.917 41.011 39.000 0.157 0.000 1.260 1061 F HN 0.433 nan 8.300 nan 0.000 0.465 1062 A N 1.197 124.341 122.820 0.540 0.000 2.401 1062 A HA 0.569 4.888 4.320 -0.001 0.000 0.310 1062 A C 0.238 178.144 177.584 0.537 0.000 1.075 1062 A CA -0.540 51.785 52.037 0.480 0.000 0.746 1062 A CB 1.278 20.522 19.000 0.406 0.000 1.277 1062 A HN 0.907 nan 8.150 nan 0.000 0.425 1063 E N 0.864 121.345 120.200 0.467 0.000 2.107 1063 E HA -0.104 4.246 4.350 -0.001 0.000 0.191 1063 E C -0.128 176.751 176.600 0.465 0.000 0.982 1063 E CA 0.783 57.450 56.400 0.444 0.000 0.809 1063 E CB -0.019 29.888 29.700 0.345 0.000 0.756 1063 E HN 0.749 nan 8.360 nan 0.000 0.459 1064 N N 0.731 119.645 118.700 0.356 0.000 2.401 1064 N HA -0.019 4.720 4.740 -0.001 0.000 0.255 1064 N C 0.892 176.512 175.510 0.183 0.000 1.110 1064 N CA -0.177 53.026 53.050 0.255 0.000 0.949 1064 N CB 1.201 39.819 38.487 0.218 0.000 1.110 1064 N HN 0.022 nan 8.380 nan 0.000 0.490 1065 S N 1.283 116.909 115.700 -0.123 0.000 2.380 1065 S HA -0.278 4.191 4.470 -0.001 0.000 0.229 1065 S C 1.920 176.482 174.600 -0.065 0.000 1.043 1065 S CA 1.690 59.541 58.200 -0.582 0.000 1.038 1065 S CB -0.514 62.109 63.200 -0.961 0.000 0.872 1065 S HN 0.611 nan 8.310 nan 0.000 0.456 1066 S N 1.867 117.683 115.700 0.193 0.000 2.447 1066 S HA -0.008 4.462 4.470 -0.001 0.000 0.233 1066 S C 1.703 176.433 174.600 0.216 0.000 1.006 1066 S CA 1.088 59.507 58.200 0.366 0.000 0.957 1066 S CB -0.412 63.036 63.200 0.414 0.000 0.773 1066 S HN 0.569 nan 8.310 nan 0.000 0.507 1067 K N 2.138 122.714 120.400 0.293 0.000 2.025 1067 K HA 0.139 4.459 4.320 -0.001 0.000 0.207 1067 K C 2.181 178.929 176.600 0.247 0.000 1.049 1067 K CA 1.847 58.307 56.287 0.289 0.000 0.933 1067 K CB -1.071 31.660 32.500 0.385 0.000 0.714 1067 K HN 0.296 nan 8.250 nan 0.000 0.438 1068 S N 0.859 116.696 115.700 0.229 0.000 2.382 1068 S HA -0.155 4.315 4.470 -0.001 0.000 0.228 1068 S C 1.714 176.385 174.600 0.119 0.000 1.027 1068 S CA 1.495 59.813 58.200 0.196 0.000 0.991 1068 S CB -0.662 62.653 63.200 0.192 0.000 0.823 1068 S HN 0.575 nan 8.310 nan 0.000 0.469 1069 N N 1.488 120.230 118.700 0.071 0.000 2.205 1069 N HA -0.160 4.580 4.740 -0.001 0.000 0.186 1069 N C 1.618 177.102 175.510 -0.043 0.000 1.015 1069 N CA 1.205 54.285 53.050 0.051 0.000 0.862 1069 N CB -0.237 38.354 38.487 0.175 0.000 0.986 1069 N HN 0.459 nan 8.380 nan 0.000 0.429 1070 Q N -1.591 118.148 119.800 -0.101 0.000 2.439 1070 Q HA -0.151 4.188 4.340 -0.001 0.000 0.211 1070 Q C 0.512 176.199 176.000 -0.521 0.000 0.978 1070 Q CA 0.997 56.609 55.803 -0.319 0.000 0.897 1070 Q CB -0.017 28.452 28.738 -0.448 0.000 0.956 1070 Q HN 0.655 nan 8.270 nan 0.000 0.483 1071 Y N -2.122 118.081 120.300 -0.162 0.000 2.481 1071 Y HA 0.071 4.621 4.550 -0.001 0.000 0.247 1071 Y C 1.745 177.491 175.900 -0.257 0.000 1.151 1071 Y CA -0.290 57.679 58.100 -0.217 0.000 1.238 1071 Y CB 0.651 38.947 38.460 -0.273 0.000 1.179 1071 Y HN -0.138 nan 8.280 nan 0.000 0.524 1072 V N -0.778 119.016 119.914 -0.200 0.000 2.392 1072 V HA -0.308 3.812 4.120 -0.001 0.000 0.249 1072 V C 0.931 176.762 176.094 -0.438 0.000 1.059 1072 V CA 1.993 64.065 62.300 -0.379 0.000 1.051 1072 V CB -0.526 30.965 31.823 -0.552 0.000 0.658 1072 V HN 0.393 nan 8.190 nan 0.000 0.455 1073 Y N 0.013 120.229 120.300 -0.141 0.000 2.607 1073 Y HA 0.562 5.112 4.550 -0.001 0.000 0.266 1073 Y C 1.062 176.865 175.900 -0.162 0.000 1.178 1073 Y CA -0.079 57.930 58.100 -0.151 0.000 1.226 1073 Y CB 0.161 38.536 38.460 -0.142 0.000 1.144 1073 Y HN 0.302 nan 8.280 nan 0.000 0.528 1074 G N 0.008 108.765 108.800 -0.072 0.000 2.525 1074 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.685 1074 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.685 1074 G C -0.722 174.125 174.900 -0.087 0.000 1.290 1074 G CA -1.092 43.952 45.100 -0.094 0.000 0.915 1074 G HN 0.065 nan 8.290 nan 0.000 0.548 1075 I N 1.833 122.372 120.570 -0.052 0.000 2.741 1075 I HA 0.297 4.466 4.170 -0.001 0.000 0.288 1075 I C 1.772 177.811 176.117 -0.130 0.000 1.192 1075 I CA 1.983 63.238 61.300 -0.074 0.000 1.426 1075 I CB 0.444 38.423 38.000 -0.035 0.000 1.367 1075 I HN 2.174 nan 8.210 nan 0.000 0.563 1076 G N 4.450 113.098 108.800 -0.253 0.000 2.153 1076 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.252 1076 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.252 1076 G C 1.013 175.821 174.900 -0.153 0.000 0.994 1076 G CA 0.341 45.346 45.100 -0.158 0.000 0.698 1076 G HN 1.615 nan 8.290 nan 0.000 0.521 1077 G N -1.582 107.087 108.800 -0.218 0.000 2.184 1077 G HA2 0.206 4.165 3.960 -0.001 0.000 0.264 1077 G HA3 0.206 4.165 3.960 -0.001 0.000 0.264 1077 G C 1.889 176.759 174.900 -0.051 0.000 0.975 1077 G CA 0.656 45.683 45.100 -0.121 0.000 0.642 1077 G HN 2.707 nan 8.290 nan 0.000 0.536 1078 G N -0.718 108.046 108.800 -0.060 0.000 2.634 1078 G HA2 -0.050 3.910 3.960 -0.001 0.000 0.309 1078 G HA3 -0.050 3.910 3.960 -0.001 0.000 0.309 1078 G C 1.164 176.025 174.900 -0.065 0.000 1.265 1078 G CA 2.573 47.647 45.100 -0.042 0.000 0.998 1078 G HN 2.146 nan 8.290 nan 0.000 0.551 1079 T N -1.035 113.468 114.554 -0.085 0.000 3.176 1079 T HA 0.592 4.941 4.350 -0.001 0.000 0.263 1079 T C 1.751 176.338 174.700 -0.188 0.000 1.021 1079 T CA 1.156 63.187 62.100 -0.115 0.000 0.905 1079 T CB 0.054 68.865 68.868 -0.096 0.000 1.057 1079 T HN 2.717 nan 8.240 nan 0.000 0.558 1080 G N 1.526 110.192 108.800 -0.223 0.000 2.593 1080 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.237 1080 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.237 1080 G C 0.281 174.629 174.900 -0.920 0.000 1.312 1080 G CA -0.433 44.426 45.100 -0.402 0.000 0.896 1080 G HN 1.502 nan 8.290 nan 0.000 0.574 1081 C N -0.496 118.196 119.300 -1.013 0.000 2.703 1081 C HA 0.565 5.025 4.460 -0.001 0.000 0.411 1081 C C -0.102 174.565 174.990 -0.539 0.000 1.290 1081 C CA -0.267 58.097 59.018 -1.091 0.000 2.054 1081 C CB 0.729 28.173 27.740 -0.494 0.000 2.732 1081 C HN 0.667 nan 8.230 nan 0.000 0.650 1082 P HA -0.075 nan 4.420 nan 0.000 0.217 1082 P C 1.757 178.915 177.300 -0.237 0.000 1.150 1082 P CA 1.147 64.106 63.100 -0.236 0.000 0.832 1082 P CB -0.092 31.517 31.700 -0.151 0.000 0.787 1083 V N -0.929 118.809 119.914 -0.294 0.000 2.379 1083 V HA -0.184 3.936 4.120 -0.001 0.000 0.245 1083 V C 1.677 177.435 176.094 -0.560 0.000 1.044 1083 V CA 1.996 64.024 62.300 -0.453 0.000 1.036 1083 V CB -1.319 30.124 31.823 -0.635 0.000 0.664 1083 V HN 0.220 nan 8.190 nan 0.000 0.453 1084 H N -1.099 117.884 119.070 -0.145 0.000 2.755 1084 H HA 0.275 4.831 4.556 -0.001 0.000 0.273 1084 H C 0.349 175.590 175.328 -0.144 0.000 1.055 1084 H CA -0.510 55.462 56.048 -0.126 0.000 1.191 1084 H CB 0.317 30.010 29.762 -0.114 0.000 1.536 1084 H HN 0.043 nan 8.280 nan 0.000 0.529 1085 K N 1.652 121.983 120.400 -0.114 0.000 3.156 1085 K HA -0.195 4.125 4.320 -0.001 0.000 0.266 1085 K C -0.910 175.611 176.600 -0.132 0.000 0.966 1085 K CA 0.663 56.865 56.287 -0.142 0.000 0.719 1085 K CB -1.423 31.016 32.500 -0.101 0.000 1.333 1085 K HN 0.494 nan 8.250 nan 0.000 0.468 1086 D N 0.009 120.314 120.400 -0.159 0.000 2.505 1086 D HA 0.262 4.902 4.640 -0.001 0.000 0.250 1086 D C 0.922 177.104 176.300 -0.197 0.000 1.164 1086 D CA -0.622 53.286 54.000 -0.153 0.000 0.870 1086 D CB 0.718 41.445 40.800 -0.122 0.000 1.160 1086 D HN 0.020 nan 8.370 nan 0.000 0.549 1087 R N 1.345 121.738 120.500 -0.178 0.000 2.189 1087 R HA -0.029 4.310 4.340 -0.001 0.000 0.223 1087 R C 1.124 177.355 176.300 -0.115 0.000 1.092 1087 R CA 0.579 56.604 56.100 -0.126 0.000 0.989 1087 R CB 0.174 30.369 30.300 -0.174 0.000 0.876 1087 R HN 0.150 nan 8.270 nan 0.000 0.457 1088 S N 0.152 115.734 115.700 -0.197 0.000 2.537 1088 S HA 0.073 4.543 4.470 -0.001 0.000 0.246 1088 S C 0.007 174.235 174.600 -0.621 0.000 1.036 1088 S CA -0.640 57.359 58.200 -0.334 0.000 1.041 1088 S CB -0.290 62.741 63.200 -0.281 0.000 0.799 1088 S HN 0.340 nan 8.310 nan 0.000 0.456 1089 C N 1.961 121.039 119.300 -0.369 0.000 2.633 1089 C HA 0.198 4.657 4.460 -0.001 0.000 0.415 1089 C C 1.047 175.808 174.990 -0.381 0.000 1.393 1089 C CA 0.065 58.883 59.018 -0.333 0.000 1.700 1089 C CB -1.382 26.274 27.740 -0.141 0.000 2.541 1089 C HN 0.714 nan 8.230 nan 0.000 0.603 1090 Y N 4.059 124.328 120.300 -0.052 0.000 2.457 1090 Y HA 0.252 4.802 4.550 -0.000 0.000 0.263 1090 Y C 1.539 177.427 175.900 -0.019 0.000 1.164 1090 Y CA 0.201 58.283 58.100 -0.030 0.000 1.274 1090 Y CB -0.330 38.115 38.460 -0.025 0.000 1.097 1090 Y HN 0.614 nan 8.280 nan 0.000 0.523 1091 I N -2.133 118.474 120.570 0.062 0.000 2.729 1091 I HA -0.032 4.138 4.170 -0.001 0.000 0.256 1091 I C 0.563 176.751 176.117 0.119 0.000 1.115 1091 I CA 0.187 61.526 61.300 0.064 0.000 1.446 1091 I CB -0.088 37.891 38.000 -0.035 0.000 1.176 1091 I HN -0.071 nan 8.210 nan 0.000 0.446 1092 C N 1.472 120.834 119.300 0.104 0.000 2.601 1092 C HA 0.143 4.602 4.460 -0.001 0.000 0.409 1092 C C 0.564 175.653 174.990 0.165 0.000 1.293 1092 C CA -0.381 58.702 59.018 0.108 0.000 2.101 1092 C CB -0.812 26.994 27.740 0.109 0.000 2.639 1092 C HN 0.328 nan 8.230 nan 0.000 0.592 1093 H N 2.129 121.179 119.070 -0.034 0.000 2.722 1093 H HA 0.276 4.831 4.556 -0.001 0.000 0.328 1093 H C 0.208 175.417 175.328 -0.198 0.000 1.067 1093 H CA -0.088 55.889 56.048 -0.117 0.000 1.447 1093 H CB 0.686 30.408 29.762 -0.067 0.000 1.469 1093 H HN 0.543 nan 8.280 nan 0.000 0.544 1094 R N 2.202 122.477 120.500 -0.374 0.000 2.720 1094 R HA 0.341 4.681 4.340 -0.001 0.000 0.272 1094 R C -0.519 175.476 176.300 -0.508 0.000 0.991 1094 R CA -0.828 54.909 56.100 -0.604 0.000 1.010 1094 R CB 1.655 31.280 30.300 -1.126 0.000 1.141 1094 R HN 0.629 nan 8.270 nan 0.000 0.494 1095 Q N 1.323 120.972 119.800 -0.252 0.000 2.375 1095 Q HA 0.514 4.854 4.340 -0.001 0.000 0.271 1095 Q C -1.114 174.952 176.000 0.110 0.000 1.074 1095 Q CA -0.668 55.131 55.803 -0.007 0.000 0.808 1095 Q CB 2.698 31.428 28.738 -0.013 0.000 1.327 1095 Q HN 0.316 nan 8.270 nan 0.000 0.441 1096 L N 1.922 123.263 121.223 0.196 0.000 2.333 1096 L HA 0.604 4.944 4.340 -0.001 0.000 0.263 1096 L C -1.008 175.976 176.870 0.189 0.000 1.014 1096 L CA -1.006 53.927 54.840 0.154 0.000 0.820 1096 L CB 1.903 43.996 42.059 0.058 0.000 1.352 1096 L HN 0.403 nan 8.230 nan 0.000 0.421 1097 L N 1.227 122.613 121.223 0.272 0.000 2.322 1097 L HA 0.445 4.785 4.340 -0.001 0.000 0.279 1097 L C -1.169 175.986 176.870 0.475 0.000 1.036 1097 L CA -0.398 54.633 54.840 0.318 0.000 0.807 1097 L CB 1.763 44.007 42.059 0.308 0.000 1.226 1097 L HN 0.320 nan 8.230 nan 0.000 0.433 1098 F N 2.552 122.626 119.950 0.208 0.000 2.427 1098 F HA 0.528 5.054 4.527 -0.000 0.000 0.348 1098 F C -0.583 175.287 175.800 0.117 0.000 1.125 1098 F CA -1.031 57.009 58.000 0.067 0.000 0.989 1098 F CB 0.933 39.913 39.000 -0.032 0.000 1.165 1098 F HN 0.353 nan 8.300 nan 0.000 0.442 1099 C N 5.637 124.835 119.300 -0.169 0.000 2.507 1099 C HA 0.562 5.021 4.460 -0.001 0.000 0.319 1099 C C 0.024 174.802 174.990 -0.354 0.000 1.208 1099 C CA -1.098 57.838 59.018 -0.137 0.000 1.619 1099 C CB 1.810 29.595 27.740 0.075 0.000 2.230 1099 C HN 0.858 nan 8.230 nan 0.000 0.492 1100 R N 1.636 121.969 120.500 -0.278 0.000 2.267 1100 R HA 0.590 4.930 4.340 -0.001 0.000 0.319 1100 R C -1.358 174.732 176.300 -0.350 0.000 1.067 1100 R CA 0.092 56.008 56.100 -0.306 0.000 0.936 1100 R CB 0.438 30.601 30.300 -0.228 0.000 1.006 1100 R HN 0.667 nan 8.270 nan 0.000 0.452 1101 V N 3.686 123.407 119.914 -0.322 0.000 2.577 1101 V HA 0.227 4.346 4.120 -0.001 0.000 0.303 1101 V C -0.252 175.719 176.094 -0.206 0.000 1.042 1101 V CA -0.807 61.273 62.300 -0.368 0.000 0.872 1101 V CB 2.152 33.537 31.823 -0.730 0.000 0.998 1101 V HN 0.770 nan 8.190 nan 0.000 0.423 1102 T N 6.118 120.606 114.554 -0.110 0.000 2.727 1102 T HA 0.408 4.757 4.350 -0.001 0.000 0.298 1102 T C 1.119 175.693 174.700 -0.209 0.000 0.942 1102 T CA -0.092 61.899 62.100 -0.182 0.000 0.997 1102 T CB 0.582 69.293 68.868 -0.261 0.000 0.917 1102 T HN 0.462 nan 8.240 nan 0.000 0.487 1103 L N 2.770 123.859 121.223 -0.224 0.000 2.307 1103 L HA 0.233 4.573 4.340 -0.001 0.000 0.211 1103 L C 1.986 178.811 176.870 -0.075 0.000 1.099 1103 L CA 0.343 55.095 54.840 -0.147 0.000 0.816 1103 L CB -0.803 41.158 42.059 -0.163 0.000 0.952 1103 L HN 0.923 nan 8.230 nan 0.000 0.455 1104 G N 1.081 109.762 108.800 -0.197 0.000 2.582 1104 G HA2 -0.419 3.540 3.960 -0.001 0.000 0.288 1104 G HA3 -0.419 3.540 3.960 -0.001 0.000 0.288 1104 G C 0.119 175.037 174.900 0.030 0.000 1.247 1104 G CA 0.344 45.332 45.100 -0.186 0.000 0.972 1104 G HN 0.301 nan 8.290 nan 0.000 0.557 1105 K N 0.606 121.186 120.400 0.300 0.000 2.338 1105 K HA 0.494 4.814 4.320 -0.001 0.000 0.290 1105 K C 0.001 176.752 176.600 0.251 0.000 1.069 1105 K CA 0.635 57.033 56.287 0.185 0.000 0.941 1105 K CB 0.278 32.785 32.500 0.012 0.000 1.023 1105 K HN 0.557 nan 8.250 nan 0.000 0.477 1106 S N 4.614 120.462 115.700 0.246 0.000 2.437 1106 S HA 0.309 4.779 4.470 -0.001 0.000 0.305 1106 S C -1.053 173.738 174.600 0.318 0.000 1.109 1106 S CA -0.802 57.559 58.200 0.269 0.000 1.099 1106 S CB 0.235 63.538 63.200 0.171 0.000 1.004 1106 S HN 0.530 nan 8.310 nan 0.000 0.475 1107 F N 6.271 126.285 119.950 0.107 0.000 2.471 1107 F HA 0.406 4.932 4.527 -0.001 0.000 0.365 1107 F C -0.233 175.483 175.800 -0.140 0.000 1.095 1107 F CA -0.779 57.133 58.000 -0.147 0.000 1.174 1107 F CB 0.410 39.163 39.000 -0.412 0.000 1.105 1107 F HN 0.468 nan 8.300 nan 0.000 0.535 1108 L N 6.515 127.397 121.223 -0.568 0.000 2.369 1108 L HA 0.238 4.578 4.340 -0.001 0.000 0.279 1108 L C -0.709 175.776 176.870 -0.641 0.000 1.108 1108 L CA 0.177 54.686 54.840 -0.551 0.000 0.852 1108 L CB 0.531 42.278 42.059 -0.521 0.000 1.169 1108 L HN 0.736 nan 8.230 nan 0.000 0.452 1109 Q N 4.640 124.208 119.800 -0.386 0.000 2.381 1109 Q HA 0.413 4.753 4.340 -0.001 0.000 0.263 1109 Q C -1.441 174.463 176.000 -0.160 0.000 1.030 1109 Q CA -0.240 55.487 55.803 -0.126 0.000 0.772 1109 Q CB 0.630 29.453 28.738 0.141 0.000 1.232 1109 Q HN 0.507 nan 8.270 nan 0.000 0.476 1110 F N 1.648 121.611 119.950 0.022 0.000 2.471 1110 F HA 0.425 4.951 4.527 -0.001 0.000 0.353 1110 F C 0.939 176.820 175.800 0.136 0.000 1.113 1110 F CA 0.343 58.372 58.000 0.048 0.000 1.262 1110 F CB 1.218 40.234 39.000 0.027 0.000 1.146 1110 F HN 0.584 nan 8.300 nan 0.000 0.578 1111 S N 1.281 117.193 115.700 0.353 0.000 2.599 1111 S HA 0.735 5.205 4.470 -0.001 0.000 0.287 1111 S C 0.087 174.817 174.600 0.216 0.000 1.105 1111 S CA -0.404 57.979 58.200 0.304 0.000 0.899 1111 S CB 1.737 65.179 63.200 0.403 0.000 1.100 1111 S HN 0.778 nan 8.310 nan 0.000 0.482 1112 A N 2.240 125.155 122.820 0.158 0.000 2.238 1112 A HA 0.294 4.614 4.320 -0.001 0.000 0.208 1112 A C 1.026 178.669 177.584 0.097 0.000 1.177 1112 A CA 0.105 52.207 52.037 0.107 0.000 0.804 1112 A CB -0.607 18.439 19.000 0.077 0.000 0.823 1112 A HN 0.743 nan 8.150 nan 0.000 0.482 1117 H N 0.340 119.247 119.070 -0.272 0.000 2.567 1117 H HA 0.643 5.198 4.556 -0.001 0.000 0.345 1117 H C 0.642 175.513 175.328 -0.761 0.000 1.169 1117 H CA 0.011 55.867 56.048 -0.321 0.000 1.227 1117 H CB 1.645 31.301 29.762 -0.178 0.000 1.607 1117 H HN 0.807 nan 8.280 nan 0.000 0.534 1118 S N 1.702 117.131 115.700 -0.451 0.000 2.600 1118 S HA 0.194 4.664 4.470 -0.001 0.000 0.265 1118 S C -2.364 172.076 174.600 -0.266 0.000 1.325 1118 S CA -1.363 56.563 58.200 -0.456 0.000 1.002 1118 S CB 0.271 63.516 63.200 0.074 0.000 0.921 1118 S HN 0.401 nan 8.310 nan 0.000 0.554 1119 P HA 0.195 nan 4.420 nan 0.000 0.267 1119 P C -2.506 174.764 177.300 -0.050 0.000 1.201 1119 P CA -0.818 62.128 63.100 -0.257 0.000 0.775 1119 P CB -0.720 30.649 31.700 -0.553 0.000 0.854 1120 P HA 0.016 nan 4.420 nan 0.000 0.262 1120 P C 0.998 178.367 177.300 0.115 0.000 1.182 1120 P CA 1.538 64.642 63.100 0.008 0.000 0.761 1120 P CB -0.003 31.694 31.700 -0.005 0.000 0.795 1121 G N 1.441 110.216 108.800 -0.042 0.000 2.179 1121 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.260 1121 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.260 1121 G C -0.009 174.633 174.900 -0.429 0.000 0.977 1121 G CA 0.033 45.026 45.100 -0.178 0.000 0.641 1121 G HN 0.650 nan 8.290 nan 0.000 0.533 1122 H N -2.042 116.891 119.070 -0.229 0.000 2.670 1122 H HA 0.741 5.297 4.556 -0.001 0.000 0.361 1122 H C 0.593 175.725 175.328 -0.326 0.000 1.169 1122 H CA -0.537 55.388 56.048 -0.206 0.000 1.198 1122 H CB 1.321 31.097 29.762 0.023 0.000 1.700 1122 H HN 0.289 nan 8.280 nan 0.000 0.542 1123 H N -0.921 118.251 119.070 0.170 0.000 2.893 1123 H HA 0.331 4.887 4.556 -0.000 0.000 0.270 1123 H C -0.191 175.240 175.328 0.171 0.000 1.095 1123 H CA 0.384 56.503 56.048 0.119 0.000 1.186 1123 H CB 0.813 30.585 29.762 0.016 0.000 1.562 1123 H HN 0.556 nan 8.280 nan 0.000 0.536 1124 S N -0.864 115.026 115.700 0.317 0.000 2.636 1124 S HA 0.510 4.980 4.470 -0.001 0.000 0.266 1124 S C -1.543 173.224 174.600 0.278 0.000 1.147 1124 S CA -0.994 57.365 58.200 0.266 0.000 0.815 1124 S CB 1.494 64.776 63.200 0.137 0.000 1.119 1124 S HN -0.097 nan 8.310 nan 0.000 0.470 1125 V N 1.154 121.182 119.914 0.190 0.000 2.604 1125 V HA 0.671 4.791 4.120 -0.001 0.000 0.305 1125 V C -0.464 175.583 176.094 -0.078 0.000 1.043 1125 V CA -0.436 61.926 62.300 0.104 0.000 0.888 1125 V CB 2.077 33.964 31.823 0.106 0.000 0.995 1125 V HN 1.023 nan 8.190 nan 0.000 0.429 1126 T N 3.482 117.938 114.554 -0.163 0.000 2.770 1126 T HA 0.477 4.827 4.350 -0.001 0.000 0.297 1126 T C 0.376 174.703 174.700 -0.623 0.000 0.997 1126 T CA -0.255 61.609 62.100 -0.393 0.000 0.949 1126 T CB 1.034 69.764 68.868 -0.229 0.000 0.941 1126 T HN 0.922 nan 8.240 nan 0.000 0.457 1127 G N 2.903 111.168 108.800 -0.891 0.000 2.356 1127 G HA2 0.474 4.434 3.960 -0.001 0.000 0.312 1127 G HA3 0.474 4.434 3.960 -0.001 0.000 0.312 1127 G C -0.350 174.299 174.900 -0.418 0.000 1.096 1127 G CA -0.590 43.916 45.100 -0.991 0.000 0.950 1127 G HN 0.566 nan 8.290 nan 0.000 0.428 1128 R N 3.597 123.946 120.500 -0.251 0.000 2.337 1128 R HA 0.330 4.670 4.340 -0.001 0.000 0.319 1128 R C -2.644 173.711 176.300 0.092 0.000 0.954 1128 R CA -1.803 54.224 56.100 -0.120 0.000 0.840 1128 R CB 1.891 32.053 30.300 -0.230 0.000 1.164 1128 R HN 0.271 nan 8.270 nan 0.000 0.472 1129 P HA -0.043 nan 4.420 nan 0.000 0.264 1129 P C -0.152 177.254 177.300 0.176 0.000 1.193 1129 P CA 0.492 63.685 63.100 0.156 0.000 0.763 1129 P CB 0.973 32.744 31.700 0.118 0.000 0.810 1130 S N 0.913 116.721 115.700 0.180 0.000 2.559 1130 S HA 0.092 4.562 4.470 -0.001 0.000 0.226 1130 S C 1.075 175.711 174.600 0.061 0.000 1.000 1130 S CA -0.033 58.244 58.200 0.129 0.000 0.948 1130 S CB -0.255 63.001 63.200 0.094 0.000 0.870 1130 S HN 0.171 nan 8.310 nan 0.000 0.497 1131 V N 1.509 121.461 119.914 0.064 0.000 2.627 1131 V HA 0.235 4.354 4.120 -0.001 0.000 0.239 1131 V C 0.808 176.922 176.094 0.033 0.000 1.077 1131 V CA 0.555 62.878 62.300 0.038 0.000 1.103 1131 V CB -0.619 31.227 31.823 0.038 0.000 0.802 1131 V HN 0.496 nan 8.190 nan 0.000 0.482 1132 N N 1.782 120.505 118.700 0.040 0.000 2.402 1132 N HA 0.150 4.889 4.740 -0.001 0.000 0.252 1132 N C 1.004 176.530 175.510 0.028 0.000 1.118 1132 N CA 0.535 53.599 53.050 0.024 0.000 0.945 1132 N CB 1.277 39.773 38.487 0.016 0.000 1.147 1132 N HN 0.290 nan 8.380 nan 0.000 0.495 1133 G N 2.813 111.626 108.800 0.020 0.000 2.679 1133 G HA2 -0.043 3.917 3.960 -0.001 0.000 0.212 1133 G HA3 -0.043 3.917 3.960 -0.001 0.000 0.212 1133 G C 1.144 176.056 174.900 0.021 0.000 1.137 1133 G CA 0.260 45.375 45.100 0.026 0.000 0.787 1133 G HN 0.623 nan 8.290 nan 0.000 0.534 1134 L N 0.237 121.463 121.223 0.005 0.000 2.585 1134 L HA 0.343 4.682 4.340 -0.001 0.000 0.226 1134 L C 1.463 178.331 176.870 -0.003 0.000 1.113 1134 L CA -0.335 54.503 54.840 -0.003 0.000 0.876 1134 L CB 0.207 42.250 42.059 -0.026 0.000 1.072 1134 L HN 0.169 nan 8.230 nan 0.000 0.468 1135 A N 1.198 124.022 122.820 0.007 0.000 2.362 1135 A HA 0.521 4.841 4.320 -0.001 0.000 0.276 1135 A C 0.089 177.708 177.584 0.058 0.000 1.153 1135 A CA -0.343 51.706 52.037 0.021 0.000 0.813 1135 A CB 0.229 19.249 19.000 0.033 0.000 1.081 1135 A HN 0.158 nan 8.150 nan 0.000 0.507 1136 L N 1.595 122.866 121.223 0.080 0.000 2.479 1136 L HA 0.544 4.884 4.340 -0.001 0.000 0.249 1136 L C 1.145 178.067 176.870 0.088 0.000 1.178 1136 L CA -0.637 54.264 54.840 0.101 0.000 0.811 1136 L CB 0.559 42.704 42.059 0.142 0.000 1.187 1136 L HN 0.768 nan 8.230 nan 0.000 0.480 1137 A N 0.301 123.150 122.820 0.048 0.000 2.386 1137 A HA 0.352 4.671 4.320 -0.001 0.000 0.248 1137 A C -0.311 177.200 177.584 -0.121 0.000 1.082 1137 A CA -0.257 51.699 52.037 -0.135 0.000 0.789 1137 A CB 0.171 18.948 19.000 -0.372 0.000 1.025 1137 A HN 0.746 nan 8.150 nan 0.000 0.490 1138 E N -0.669 119.383 120.200 -0.246 0.000 2.221 1138 E HA 0.581 4.930 4.350 -0.001 0.000 0.268 1138 E C -1.812 174.507 176.600 -0.468 0.000 0.933 1138 E CA -0.234 56.110 56.400 -0.094 0.000 0.809 1138 E CB 1.664 31.480 29.700 0.193 0.000 1.190 1138 E HN 0.600 nan 8.360 nan 0.000 0.406 1139 Y N -0.291 120.022 120.300 0.022 0.000 2.477 1139 Y HA 0.457 5.007 4.550 -0.001 0.000 0.347 1139 Y C -0.685 175.134 175.900 -0.135 0.000 0.981 1139 Y CA -1.033 57.021 58.100 -0.077 0.000 1.033 1139 Y CB 1.857 40.301 38.460 -0.025 0.000 1.245 1139 Y HN 0.182 nan 8.280 nan 0.000 0.455 1140 V N 4.914 124.741 119.914 -0.145 0.000 2.487 1140 V HA 0.543 4.662 4.120 -0.001 0.000 0.298 1140 V C -0.267 175.588 176.094 -0.398 0.000 1.028 1140 V CA -0.823 61.232 62.300 -0.409 0.000 0.860 1140 V CB 1.550 32.979 31.823 -0.657 0.000 0.991 1140 V HN 0.670 nan 8.190 nan 0.000 0.427 1141 I N 0.904 121.241 120.570 -0.389 0.000 2.693 1141 I HA 0.597 4.766 4.170 -0.001 0.000 0.303 1141 I C -0.518 175.244 176.117 -0.592 0.000 1.025 1141 I CA -0.646 60.432 61.300 -0.371 0.000 1.086 1141 I CB 2.152 40.085 38.000 -0.112 0.000 1.268 1141 I HN 0.503 nan 8.210 nan 0.000 0.440 1142 Y N 1.955 122.308 120.300 0.089 0.000 2.481 1142 Y HA 0.413 4.963 4.550 -0.000 0.000 0.247 1142 Y C 0.186 176.143 175.900 0.094 0.000 1.151 1142 Y CA -0.454 57.700 58.100 0.091 0.000 1.238 1142 Y CB 0.458 38.969 38.460 0.085 0.000 1.179 1142 Y HN 0.343 nan 8.280 nan 0.000 0.524 1143 R N -0.158 120.436 120.500 0.156 0.000 2.502 1143 R HA 0.343 4.682 4.340 -0.001 0.000 0.300 1143 R C 1.010 177.378 176.300 0.113 0.000 0.984 1143 R CA -0.170 56.013 56.100 0.137 0.000 0.882 1143 R CB 1.476 31.849 30.300 0.123 0.000 1.180 1143 R HN 0.323 nan 8.270 nan 0.000 0.444 1144 G N 1.862 110.753 108.800 0.152 0.000 2.462 1144 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.220 1144 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.220 1144 G C 0.685 175.723 174.900 0.229 0.000 1.121 1144 G CA 0.583 45.815 45.100 0.221 0.000 0.758 1144 G HN 0.520 nan 8.290 nan 0.000 0.559 1145 E N 0.191 120.492 120.200 0.170 0.000 2.472 1145 E HA -0.027 4.323 4.350 -0.001 0.000 0.200 1145 E C 2.127 178.813 176.600 0.143 0.000 1.046 1145 E CA 0.444 56.940 56.400 0.161 0.000 0.871 1145 E CB -0.018 29.736 29.700 0.090 0.000 0.806 1145 E HN 0.504 nan 8.360 nan 0.000 0.533 1146 Q N -0.198 119.656 119.800 0.091 0.000 2.280 1146 Q HA 0.292 4.631 4.340 -0.001 0.000 0.202 1146 Q C -0.410 175.662 176.000 0.120 0.000 0.903 1146 Q CA -0.103 55.719 55.803 0.031 0.000 0.948 1146 Q CB 0.720 29.426 28.738 -0.053 0.000 1.058 1146 Q HN 0.152 nan 8.270 nan 0.000 0.493 1147 A N 0.318 123.238 122.820 0.167 0.000 2.475 1147 A HA 0.589 4.909 4.320 -0.001 0.000 0.301 1147 A C -2.044 175.649 177.584 0.181 0.000 1.059 1147 A CA -0.500 51.524 52.037 -0.022 0.000 0.710 1147 A CB 1.065 19.769 19.000 -0.493 0.000 1.288 1147 A HN 0.238 nan 8.150 nan 0.000 0.408 1148 Y N 3.253 123.400 120.300 -0.256 0.000 2.346 1148 Y HA 0.588 5.138 4.550 -0.001 0.000 0.332 1148 Y C -2.580 173.301 175.900 -0.032 0.000 0.985 1148 Y CA -2.415 55.587 58.100 -0.163 0.000 1.112 1148 Y CB 2.751 40.914 38.460 -0.494 0.000 1.170 1148 Y HN 0.469 nan 8.280 nan 0.000 0.447 1149 P HA 0.109 nan 4.420 nan 0.000 0.268 1149 P C -0.197 176.842 177.300 -0.435 0.000 1.541 1149 P CA 0.329 63.258 63.100 -0.285 0.000 1.093 1149 P CB 1.367 32.876 31.700 -0.317 0.000 1.551 1150 E N 3.244 123.312 120.200 -0.219 0.000 2.112 1150 E HA -0.054 4.296 4.350 -0.001 0.000 0.190 1150 E C -0.329 175.995 176.600 -0.461 0.000 0.979 1150 E CA 1.210 57.434 56.400 -0.294 0.000 0.814 1150 E CB -0.040 29.477 29.700 -0.305 0.000 0.762 1150 E HN 0.403 nan 8.360 nan 0.000 0.460 1151 Y N -0.654 119.651 120.300 0.008 0.000 2.462 1151 Y HA 0.452 5.001 4.550 -0.001 0.000 0.346 1151 Y C -0.977 174.952 175.900 0.048 0.000 0.976 1151 Y CA -1.360 56.769 58.100 0.047 0.000 1.044 1151 Y CB 1.611 40.146 38.460 0.125 0.000 1.230 1151 Y HN -0.103 nan 8.280 nan 0.000 0.455 1152 L N 4.805 126.130 121.223 0.169 0.000 2.298 1152 L HA 0.652 4.991 4.340 -0.001 0.000 0.284 1152 L C -1.362 175.567 176.870 0.099 0.000 1.013 1152 L CA -0.513 54.388 54.840 0.101 0.000 0.824 1152 L CB 0.477 42.553 42.059 0.028 0.000 1.221 1152 L HN 0.551 nan 8.230 nan 0.000 0.418 1153 I N 4.407 125.031 120.570 0.089 0.000 2.362 1153 I HA 0.393 4.563 4.170 -0.001 0.000 0.289 1153 I C -0.252 175.923 176.117 0.097 0.000 0.994 1153 I CA -0.323 60.997 61.300 0.034 0.000 1.158 1153 I CB 1.864 39.830 38.000 -0.057 0.000 1.315 1153 I HN 0.530 nan 8.210 nan 0.000 0.451 1154 T N 6.129 120.724 114.554 0.068 0.000 2.794 1154 T HA 0.624 4.974 4.350 -0.001 0.000 0.280 1154 T C -0.907 173.823 174.700 0.051 0.000 0.987 1154 T CA -0.464 61.660 62.100 0.041 0.000 0.993 1154 T CB 0.825 69.691 68.868 -0.005 0.000 0.939 1154 T HN 0.541 nan 8.240 nan 0.000 0.449 1155 Y N 0.351 120.539 120.300 -0.188 0.000 2.656 1155 Y HA 0.694 5.244 4.550 -0.001 0.000 0.334 1155 Y C -1.352 174.462 175.900 -0.143 0.000 1.179 1155 Y CA -1.491 56.494 58.100 -0.191 0.000 1.050 1155 Y CB 1.281 39.583 38.460 -0.263 0.000 1.308 1155 Y HN 0.432 nan 8.280 nan 0.000 0.456 1156 Q N 2.657 122.461 119.800 0.006 0.000 2.345 1156 Q HA 0.609 4.949 4.340 -0.001 0.000 0.268 1156 Q C -0.624 175.498 176.000 0.204 0.000 1.054 1156 Q CA -1.262 54.540 55.803 -0.001 0.000 0.835 1156 Q CB 3.193 31.962 28.738 0.050 0.000 1.339 1156 Q HN 0.737 nan 8.270 nan 0.000 0.447 1157 I N -1.651 118.974 120.570 0.091 0.000 2.638 1157 I HA 0.343 4.512 4.170 -0.001 0.000 0.286 1157 I C -0.452 175.797 176.117 0.220 0.000 1.088 1157 I CA -0.337 60.966 61.300 0.004 0.000 1.397 1157 I CB 0.503 38.256 38.000 -0.412 0.000 1.414 1157 I HN 0.434 nan 8.210 nan 0.000 0.566 1158 M N 4.850 124.562 119.600 0.187 0.000 2.336 1158 M HA 0.409 4.889 4.480 -0.001 0.000 0.342 1158 M C -0.028 176.270 176.300 -0.002 0.000 1.128 1158 M CA -0.558 54.805 55.300 0.104 0.000 1.016 1158 M CB 1.752 34.383 32.600 0.051 0.000 1.665 1158 M HN 0.608 nan 8.290 nan 0.000 0.445 1159 R N 3.503 123.700 120.500 -0.506 0.000 2.449 1159 R HA 0.249 4.589 4.340 -0.001 0.000 0.296 1159 R C -2.358 173.793 176.300 -0.249 0.000 1.047 1159 R CA -1.181 54.471 56.100 -0.747 0.000 1.018 1159 R CB 0.247 29.892 30.300 -1.092 0.000 0.962 1159 R HN 0.311 nan 8.270 nan 0.000 0.428 1160 P HA -0.002 nan 4.420 nan 0.000 0.269 1160 P C -0.709 176.549 177.300 -0.071 0.000 1.209 1160 P CA 0.111 63.180 63.100 -0.053 0.000 0.776 1160 P CB 0.664 32.355 31.700 -0.016 0.000 0.876 1161 E N 0.000 120.169 120.200 -0.052 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 -0.046 0.000 0.976 1161 E CB 0.000 29.678 29.700 -0.036 0.000 0.812 1161 E HN 0.000 nan 8.360 nan 0.000 0.440