REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3mhj_1_B 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 AXXXAHSPPG HHSVTGRPSV NGLALAEYVI YRGEQAYPEY DATA SEQUENCE LITYQIMRPE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 952 G HA2 0.000 nan 3.960 nan 0.000 0.244 952 G HA3 0.000 3.934 3.960 -0.043 0.000 0.244 952 G C 0.000 174.951 174.900 0.085 0.000 0.946 952 G CA 0.000 45.150 45.100 0.083 0.000 0.502 953 T N 1.970 116.591 114.554 0.111 0.000 2.817 953 T HA 0.622 4.946 4.350 -0.043 0.000 0.293 953 T C -0.076 174.654 174.700 0.050 0.000 0.964 953 T CA 0.292 62.419 62.100 0.046 0.000 1.085 953 T CB 1.695 70.516 68.868 -0.080 0.000 0.921 953 T HN 0.116 nan 8.240 nan 0.000 0.502 954 I N 3.361 123.942 120.570 0.019 0.000 2.493 954 I HA 0.427 4.572 4.170 -0.043 0.000 0.298 954 I C -0.564 175.547 176.117 -0.009 0.000 0.998 954 I CA -0.958 60.352 61.300 0.017 0.000 1.137 954 I CB 1.685 39.696 38.000 0.018 0.000 1.310 954 I HN 0.328 nan 8.210 nan 0.000 0.445 955 L N 6.587 127.811 121.223 0.001 0.000 2.305 955 L HA 0.496 4.810 4.340 -0.043 0.000 0.284 955 L C -0.714 176.167 176.870 0.018 0.000 1.013 955 L CA -0.693 54.145 54.840 -0.003 0.000 0.819 955 L CB 1.446 43.507 42.059 0.003 0.000 1.227 955 L HN 0.345 nan 8.230 nan 0.000 0.417 956 I N 2.370 122.952 120.570 0.020 0.000 2.330 956 I HA 0.194 4.338 4.170 -0.043 0.000 0.289 956 I C -0.049 176.108 176.117 0.066 0.000 1.001 956 I CA -0.347 60.974 61.300 0.035 0.000 1.193 956 I CB 1.401 39.414 38.000 0.023 0.000 1.345 956 I HN 0.515 nan 8.210 nan 0.000 0.461 957 D N 6.907 127.350 120.400 0.071 0.000 2.383 957 D HA 0.249 4.864 4.640 -0.043 0.000 0.252 957 D C -0.333 176.039 176.300 0.119 0.000 1.166 957 D CA 0.107 54.166 54.000 0.098 0.000 0.879 957 D CB 0.787 41.634 40.800 0.078 0.000 1.164 957 D HN 0.326 nan 8.370 nan 0.000 0.462 958 L N 2.504 123.842 121.223 0.191 0.000 2.312 958 L HA 0.214 4.529 4.340 -0.043 0.000 0.281 958 L C 0.863 177.841 176.870 0.180 0.000 1.070 958 L CA -0.725 54.248 54.840 0.222 0.000 0.805 958 L CB 1.495 43.755 42.059 0.334 0.000 1.174 958 L HN 0.331 nan 8.230 nan 0.000 0.434 959 S N 3.234 118.961 115.700 0.046 0.000 2.564 959 S HA 0.189 4.634 4.470 -0.043 0.000 0.278 959 S C -1.587 172.768 174.600 -0.409 0.000 1.333 959 S CA -1.067 57.060 58.200 -0.122 0.000 1.048 959 S CB 0.995 64.147 63.200 -0.079 0.000 0.900 959 S HN 0.394 nan 8.310 nan 0.000 0.505 960 P HA -0.025 nan 4.420 nan 0.000 0.223 960 P C 0.302 177.307 177.300 -0.492 0.000 1.144 960 P CA 0.878 63.231 63.100 -1.244 0.000 0.783 960 P CB 0.055 31.244 31.700 -0.852 0.000 0.771 961 D N -1.410 118.833 120.400 -0.261 0.000 2.355 961 D HA -0.039 4.575 4.640 -0.043 0.000 0.218 961 D C 0.486 176.760 176.300 -0.045 0.000 1.004 961 D CA 0.682 54.614 54.000 -0.114 0.000 0.880 961 D CB -0.413 40.340 40.800 -0.080 0.000 0.911 961 D HN 0.172 nan 8.370 nan 0.000 0.528 962 D N 1.274 121.659 120.400 -0.024 0.000 2.351 962 D HA -0.030 4.585 4.640 -0.043 0.000 0.251 962 D C 1.462 177.819 176.300 0.095 0.000 1.137 962 D CA -0.120 53.911 54.000 0.051 0.000 0.879 962 D CB 1.137 41.992 40.800 0.092 0.000 1.181 962 D HN 0.078 nan 8.370 nan 0.000 0.448 963 K N 3.057 123.501 120.400 0.072 0.000 2.160 963 K HA -0.227 4.067 4.320 -0.043 0.000 0.206 963 K C 1.471 178.122 176.600 0.086 0.000 1.047 963 K CA 1.226 57.556 56.287 0.072 0.000 0.930 963 K CB 0.043 32.574 32.500 0.052 0.000 0.720 963 K HN 0.456 nan 8.250 nan 0.000 0.450 964 E N 0.372 120.631 120.200 0.099 0.000 2.072 964 E HA -0.167 4.158 4.350 -0.043 0.000 0.191 964 E C 1.815 178.446 176.600 0.051 0.000 0.985 964 E CA 0.832 57.282 56.400 0.083 0.000 0.801 964 E CB -0.165 29.613 29.700 0.130 0.000 0.750 964 E HN 0.456 nan 8.360 nan 0.000 0.452 965 F N 1.544 121.477 119.950 -0.028 0.000 2.095 965 F HA -0.250 4.252 4.527 -0.042 0.000 0.298 965 F C 2.315 178.075 175.800 -0.066 0.000 1.104 965 F CA 1.790 59.760 58.000 -0.049 0.000 1.232 965 F CB 0.012 39.004 39.000 -0.013 0.000 0.987 965 F HN 0.024 nan 8.300 nan 0.000 0.475 966 Q N -0.098 119.887 119.800 0.309 0.000 2.084 966 Q HA -0.196 4.119 4.340 -0.043 0.000 0.202 966 Q C 2.432 178.453 176.000 0.035 0.000 0.978 966 Q CA 2.061 57.982 55.803 0.196 0.000 0.844 966 Q CB -0.364 28.462 28.738 0.147 0.000 0.898 966 Q HN 0.563 nan 8.270 nan 0.000 0.426 967 S N -0.247 115.455 115.700 0.002 0.000 2.387 967 S HA -0.077 4.367 4.470 -0.043 0.000 0.226 967 S C 2.083 176.616 174.600 -0.111 0.000 1.026 967 S CA 0.956 59.141 58.200 -0.026 0.000 0.972 967 S CB -0.467 62.737 63.200 0.007 0.000 0.814 967 S HN 0.129 nan 8.310 nan 0.000 0.477 968 V N 2.387 122.163 119.914 -0.229 0.000 2.307 968 V HA -0.140 3.955 4.120 -0.043 0.000 0.245 968 V C 2.822 178.679 176.094 -0.395 0.000 1.045 968 V CA 2.136 64.184 62.300 -0.420 0.000 1.024 968 V CB -0.927 30.523 31.823 -0.621 0.000 0.651 968 V HN 0.639 nan 8.190 nan 0.000 0.449 969 E N 0.352 120.336 120.200 -0.358 0.000 2.070 969 E HA -0.332 3.992 4.350 -0.043 0.000 0.197 969 E C 2.157 178.676 176.600 -0.135 0.000 1.004 969 E CA 1.888 58.129 56.400 -0.265 0.000 0.805 969 E CB -0.135 29.463 29.700 -0.170 0.000 0.744 969 E HN 0.598 nan 8.360 nan 0.000 0.451 970 E N 0.726 120.877 120.200 -0.083 0.000 2.085 970 E HA -0.243 4.082 4.350 -0.043 0.000 0.194 970 E C 1.847 178.427 176.600 -0.032 0.000 0.994 970 E CA 1.726 58.108 56.400 -0.031 0.000 0.801 970 E CB -0.201 29.496 29.700 -0.004 0.000 0.743 970 E HN 0.277 nan 8.360 nan 0.000 0.453 971 E N -0.467 119.689 120.200 -0.074 0.000 2.077 971 E HA -0.174 4.150 4.350 -0.043 0.000 0.193 971 E C 1.950 178.568 176.600 0.030 0.000 0.989 971 E CA 1.486 57.873 56.400 -0.021 0.000 0.800 971 E CB -0.334 29.286 29.700 -0.135 0.000 0.746 971 E HN 0.338 nan 8.360 nan 0.000 0.452 972 M N 0.071 119.616 119.600 -0.091 0.000 2.065 972 M HA -0.207 4.247 4.480 -0.043 0.000 0.259 972 M C 1.910 178.196 176.300 -0.024 0.000 1.069 972 M CA 1.758 56.912 55.300 -0.244 0.000 1.110 972 M CB -0.118 32.258 32.600 -0.374 0.000 1.328 972 M HN 0.041 nan 8.290 nan 0.000 0.405 973 Q N -0.586 119.234 119.800 0.035 0.000 2.123 973 Q HA -0.053 4.262 4.340 -0.043 0.000 0.199 973 Q C 2.254 178.276 176.000 0.037 0.000 0.966 973 Q CA 1.857 57.714 55.803 0.089 0.000 0.845 973 Q CB -0.665 28.107 28.738 0.057 0.000 0.907 973 Q HN 0.779 nan 8.270 nan 0.000 0.439 974 S N 0.190 115.907 115.700 0.029 0.000 2.489 974 S HA -0.051 4.394 4.470 -0.043 0.000 0.228 974 S C 1.714 176.337 174.600 0.039 0.000 0.995 974 S CA 1.160 59.378 58.200 0.029 0.000 0.934 974 S CB -0.344 62.877 63.200 0.036 0.000 0.771 974 S HN 0.397 nan 8.310 nan 0.000 0.522 975 T N -0.455 114.129 114.554 0.050 0.000 3.186 975 T HA 0.414 4.738 4.350 -0.043 0.000 0.257 975 T C 0.214 174.942 174.700 0.046 0.000 1.029 975 T CA -0.464 61.676 62.100 0.067 0.000 0.916 975 T CB -0.321 68.630 68.868 0.138 0.000 1.041 975 T HN 0.112 nan 8.240 nan 0.000 0.562 976 V N 3.398 123.326 119.914 0.024 0.000 2.655 976 V HA 0.408 4.502 4.120 -0.043 0.000 0.300 976 V C 0.615 176.679 176.094 -0.049 0.000 1.044 976 V CA -0.409 61.890 62.300 -0.003 0.000 1.095 976 V CB 0.007 31.770 31.823 -0.100 0.000 0.952 976 V HN 0.745 nan 8.190 nan 0.000 0.485 977 R N 2.961 123.419 120.500 -0.069 0.000 2.855 977 R HA 0.668 4.983 4.340 -0.043 0.000 0.266 977 R C -0.881 175.272 176.300 -0.245 0.000 1.034 977 R CA -1.030 54.971 56.100 -0.164 0.000 0.944 977 R CB 1.811 31.998 30.300 -0.188 0.000 1.219 977 R HN 0.554 nan 8.270 nan 0.000 0.474 978 E N 1.146 121.198 120.200 -0.246 0.000 2.366 978 E HA 0.161 4.485 4.350 -0.043 0.000 0.266 978 E C -0.583 175.797 176.600 -0.366 0.000 1.051 978 E CA -0.345 55.925 56.400 -0.216 0.000 0.884 978 E CB 0.721 30.337 29.700 -0.141 0.000 1.006 978 E HN 0.347 nan 8.360 nan 0.000 0.417 979 H N 1.394 120.416 119.070 -0.079 0.000 2.573 979 H HA 0.242 4.772 4.556 -0.042 0.000 0.351 979 H C 0.568 175.886 175.328 -0.018 0.000 1.163 979 H CA -0.533 55.496 56.048 -0.032 0.000 1.205 979 H CB 1.541 31.290 29.762 -0.022 0.000 1.605 979 H HN 0.430 nan 8.280 nan 0.000 0.525 980 R N 0.410 120.957 120.500 0.078 0.000 2.280 980 R HA -0.091 4.224 4.340 -0.043 0.000 0.207 980 R C 0.654 176.981 176.300 0.046 0.000 1.043 980 R CA 1.143 57.267 56.100 0.041 0.000 1.006 980 R CB 0.076 30.397 30.300 0.035 0.000 0.885 980 R HN 0.573 nan 8.270 nan 0.000 0.467 981 D N -0.625 119.820 120.400 0.076 0.000 2.340 981 D HA 0.018 4.632 4.640 -0.043 0.000 0.220 981 D C 1.088 177.434 176.300 0.076 0.000 1.039 981 D CA 0.633 54.669 54.000 0.060 0.000 0.866 981 D CB 0.034 40.877 40.800 0.071 0.000 0.913 981 D HN 0.172 nan 8.370 nan 0.000 0.523 982 G N -0.322 108.517 108.800 0.066 0.000 2.168 982 G HA2 -0.139 3.795 3.960 -0.043 0.000 0.257 982 G HA3 -0.139 3.795 3.960 -0.043 0.000 0.257 982 G C 1.130 176.066 174.900 0.061 0.000 0.997 982 G CA 0.478 45.608 45.100 0.051 0.000 0.708 982 G HN 1.431 nan 8.290 nan 0.000 0.520 983 G N -1.906 106.940 108.800 0.077 0.000 2.163 983 G HA2 -0.199 3.736 3.960 -0.043 0.000 0.213 983 G HA3 -0.199 3.736 3.960 -0.043 0.000 0.213 983 G C 0.628 175.571 174.900 0.070 0.000 0.991 983 G CA 1.408 46.547 45.100 0.066 0.000 0.653 983 G HN 1.599 nan 8.290 nan 0.000 0.518 984 H N 0.526 119.593 119.070 -0.004 0.000 2.319 984 H HA 0.196 4.726 4.556 -0.043 0.000 0.299 984 H C 2.710 178.015 175.328 -0.038 0.000 1.092 984 H CA 3.131 59.169 56.048 -0.018 0.000 1.302 984 H CB -0.034 29.716 29.762 -0.020 0.000 1.373 984 H HN 0.604 nan 8.280 nan 0.000 0.497 985 A N -0.759 122.080 122.820 0.033 0.000 1.874 985 A HA 0.110 4.404 4.320 -0.043 0.000 0.214 985 A C 2.478 180.006 177.584 -0.093 0.000 1.189 985 A CA 1.168 53.163 52.037 -0.071 0.000 0.615 985 A CB -0.823 18.101 19.000 -0.127 0.000 0.830 985 A HN 0.568 nan 8.150 nan 0.000 0.443 986 G N -1.996 106.774 108.800 -0.051 0.000 2.921 986 G HA2 0.472 4.406 3.960 -0.043 0.000 0.213 986 G HA3 0.472 4.406 3.960 -0.043 0.000 0.213 986 G C 0.803 175.792 174.900 0.148 0.000 1.143 986 G CA 0.641 45.759 45.100 0.030 0.000 0.764 986 G HN 1.686 nan 8.290 nan 0.000 0.542 987 G N -0.429 108.436 108.800 0.108 0.000 2.661 987 G HA2 -0.105 3.830 3.960 -0.043 0.000 0.685 987 G HA3 -0.105 3.830 3.960 -0.043 0.000 0.685 987 G C -0.695 174.368 174.900 0.270 0.000 1.298 987 G CA -0.628 44.554 45.100 0.136 0.000 0.855 987 G HN 0.465 nan 8.290 nan 0.000 0.560 988 I N 1.354 122.080 120.570 0.259 0.000 2.312 988 I HA 0.697 4.842 4.170 -0.043 0.000 0.290 988 I C 0.248 176.617 176.117 0.421 0.000 1.008 988 I CA -0.422 61.013 61.300 0.225 0.000 1.226 988 I CB 0.554 38.661 38.000 0.179 0.000 1.371 988 I HN 0.707 nan 8.210 nan 0.000 0.468 989 F N 4.240 124.243 119.950 0.088 0.000 2.744 989 F HA 0.457 4.958 4.527 -0.043 0.000 0.311 989 F C -0.561 175.211 175.800 -0.047 0.000 1.144 989 F CA -0.987 57.041 58.000 0.046 0.000 0.938 989 F CB 0.843 39.875 39.000 0.053 0.000 1.292 989 F HN 0.158 nan 8.300 nan 0.000 0.444 990 N N 0.508 119.199 118.700 -0.014 0.000 2.227 990 N HA 0.154 4.869 4.740 -0.043 0.000 0.196 990 N C -0.510 174.959 175.510 -0.068 0.000 1.142 990 N CA 0.053 53.032 53.050 -0.119 0.000 0.887 990 N CB 0.823 39.264 38.487 -0.076 0.000 1.022 990 N HN 0.802 nan 8.380 nan 0.000 0.500 991 R N -1.099 119.412 120.500 0.019 0.000 2.747 991 R HA 0.384 4.699 4.340 -0.043 0.000 0.272 991 R C -1.710 174.483 176.300 -0.179 0.000 1.032 991 R CA -0.668 55.353 56.100 -0.131 0.000 0.896 991 R CB 0.715 30.996 30.300 -0.032 0.000 1.253 991 R HN -0.236 nan 8.270 nan 0.000 0.461 992 Y N -0.369 119.967 120.300 0.061 0.000 2.587 992 Y HA 0.412 4.937 4.550 -0.042 0.000 0.337 992 Y C -0.119 175.804 175.900 0.038 0.000 1.065 992 Y CA -1.159 56.951 58.100 0.017 0.000 1.126 992 Y CB 1.565 39.970 38.460 -0.092 0.000 1.279 992 Y HN 0.630 nan 8.280 nan 0.000 0.489 993 N N 1.721 120.563 118.700 0.237 0.000 2.485 993 N HA 0.260 4.974 4.740 -0.043 0.000 0.243 993 N C -1.512 174.085 175.510 0.144 0.000 0.987 993 N CA -0.275 52.866 53.050 0.150 0.000 0.940 993 N CB 0.256 38.808 38.487 0.107 0.000 1.122 993 N HN 0.433 nan 8.380 nan 0.000 0.509 994 I N 5.018 125.660 120.570 0.120 0.000 2.396 994 I HA 0.082 4.226 4.170 -0.043 0.000 0.289 994 I C 1.314 177.495 176.117 0.105 0.000 1.056 994 I CA -0.020 61.330 61.300 0.082 0.000 1.365 994 I CB 0.824 38.836 38.000 0.019 0.000 1.407 994 I HN 0.604 nan 8.210 nan 0.000 0.509 995 L N 5.063 126.313 121.223 0.046 0.000 2.316 995 L HA 0.201 4.515 4.340 -0.043 0.000 0.207 995 L C 0.858 177.782 176.870 0.090 0.000 1.070 995 L CA 0.549 55.399 54.840 0.015 0.000 0.820 995 L CB 0.103 42.068 42.059 -0.157 0.000 0.992 995 L HN 0.544 nan 8.230 nan 0.000 0.466 996 K N 0.285 120.742 120.400 0.095 0.000 2.557 996 K HA 0.539 4.833 4.320 -0.043 0.000 0.261 996 K C -1.795 174.856 176.600 0.085 0.000 0.932 996 K CA -0.495 55.881 56.287 0.147 0.000 0.829 996 K CB 2.355 34.907 32.500 0.086 0.000 1.358 996 K HN -0.124 nan 8.250 nan 0.000 0.430 997 I N 3.293 123.941 120.570 0.129 0.000 2.478 997 I HA 0.274 4.419 4.170 -0.043 0.000 0.287 997 I C -0.933 175.272 176.117 0.147 0.000 1.042 997 I CA -0.710 60.600 61.300 0.017 0.000 1.067 997 I CB 2.167 39.989 38.000 -0.297 0.000 1.233 997 I HN 0.481 nan 8.210 nan 0.000 0.431 998 Q N 5.475 125.360 119.800 0.143 0.000 2.333 998 Q HA 0.462 4.776 4.340 -0.043 0.000 0.267 998 Q C -1.039 175.044 176.000 0.138 0.000 1.012 998 Q CA -0.979 54.902 55.803 0.130 0.000 0.824 998 Q CB 3.002 31.784 28.738 0.074 0.000 1.290 998 Q HN 0.424 nan 8.270 nan 0.000 0.449 999 K N 1.324 121.780 120.400 0.093 0.000 2.322 999 K HA 0.285 4.579 4.320 -0.043 0.000 0.283 999 K C -0.746 175.800 176.600 -0.091 0.000 1.042 999 K CA -0.320 55.932 56.287 -0.059 0.000 0.958 999 K CB 0.970 33.430 32.500 -0.067 0.000 0.984 999 K HN 0.276 nan 8.250 nan 0.000 0.473 1000 V N 3.487 123.304 119.914 -0.162 0.000 2.383 1000 V HA 0.122 4.216 4.120 -0.043 0.000 0.275 1000 V C -0.301 175.760 176.094 -0.054 0.000 1.036 1000 V CA -0.811 61.404 62.300 -0.142 0.000 0.889 1000 V CB 1.040 32.713 31.823 -0.250 0.000 0.985 1000 V HN 0.868 nan 8.190 nan 0.000 0.459 1001 C N 6.770 126.057 119.300 -0.023 0.000 2.322 1001 C HA 0.665 5.099 4.460 -0.043 0.000 0.324 1001 C C -0.488 174.543 174.990 0.069 0.000 1.249 1001 C CA -0.409 58.625 59.018 0.027 0.000 1.453 1001 C CB -0.092 27.629 27.740 -0.031 0.000 2.145 1001 C HN 0.932 nan 8.230 nan 0.000 0.466 1002 N N 4.794 123.599 118.700 0.176 0.000 2.549 1002 N HA 0.170 4.885 4.740 -0.043 0.000 0.290 1002 N C 0.247 175.889 175.510 0.221 0.000 1.122 1002 N CA -0.255 52.898 53.050 0.172 0.000 0.885 1002 N CB 1.538 40.121 38.487 0.160 0.000 1.455 1002 N HN 0.881 nan 8.380 nan 0.000 0.521 1003 K N 3.102 123.589 120.400 0.145 0.000 2.026 1003 K HA -0.129 4.166 4.320 -0.043 0.000 0.208 1003 K C 1.631 178.342 176.600 0.185 0.000 1.048 1003 K CA 1.356 57.737 56.287 0.157 0.000 0.929 1003 K CB 0.151 32.709 32.500 0.097 0.000 0.713 1003 K HN 0.502 nan 8.250 nan 0.000 0.439 1004 K N 0.730 121.217 120.400 0.145 0.000 2.057 1004 K HA -0.135 4.160 4.320 -0.043 0.000 0.207 1004 K C 2.085 178.783 176.600 0.163 0.000 1.049 1004 K CA 1.375 57.735 56.287 0.122 0.000 0.931 1004 K CB -0.094 32.460 32.500 0.091 0.000 0.714 1004 K HN 0.179 nan 8.250 nan 0.000 0.440 1005 L N -0.037 121.330 121.223 0.239 0.000 2.141 1005 L HA -0.150 4.164 4.340 -0.043 0.000 0.209 1005 L C 2.509 179.627 176.870 0.414 0.000 1.094 1005 L CA 0.953 55.986 54.840 0.320 0.000 0.763 1005 L CB -0.519 41.743 42.059 0.340 0.000 0.908 1005 L HN 0.501 nan 8.230 nan 0.000 0.437 1006 W N 1.603 122.981 121.300 0.130 0.000 2.381 1006 W HA -0.165 4.469 4.660 -0.044 0.000 0.301 1006 W C 1.977 178.490 176.519 -0.010 0.000 1.205 1006 W CA 1.377 58.614 57.345 -0.180 0.000 1.285 1006 W CB 0.107 29.342 29.460 -0.374 0.000 1.133 1006 W HN 0.209 nan 8.180 nan 0.000 0.521 1007 E N 0.070 120.270 120.200 0.000 0.000 2.106 1007 E HA -0.245 4.079 4.350 -0.043 0.000 0.192 1007 E C 2.247 178.789 176.600 -0.096 0.000 0.984 1007 E CA 1.096 57.435 56.400 -0.102 0.000 0.806 1007 E CB -0.359 29.347 29.700 0.010 0.000 0.750 1007 E HN 0.234 nan 8.360 nan 0.000 0.458 1008 R N 0.303 120.797 120.500 -0.010 0.000 2.081 1008 R HA -0.221 4.093 4.340 -0.043 0.000 0.235 1008 R C 2.283 178.579 176.300 -0.006 0.000 1.131 1008 R CA 1.449 57.559 56.100 0.016 0.000 0.960 1008 R CB -0.400 29.946 30.300 0.077 0.000 0.856 1008 R HN 0.209 nan 8.270 nan 0.000 0.436 1009 Y N 1.744 121.954 120.300 -0.151 0.000 2.114 1009 Y HA -0.231 4.291 4.550 -0.046 0.000 0.284 1009 Y C 2.531 178.193 175.900 -0.396 0.000 1.143 1009 Y CA 2.529 60.478 58.100 -0.253 0.000 1.135 1009 Y CB -0.640 37.649 38.460 -0.284 0.000 0.980 1009 Y HN 0.301 nan 8.280 nan 0.000 0.499 1010 T N -2.432 111.713 114.554 -0.681 0.000 2.915 1010 T HA -0.217 4.107 4.350 -0.043 0.000 0.269 1010 T C 1.989 176.434 174.700 -0.424 0.000 1.071 1010 T CA 1.578 63.266 62.100 -0.688 0.000 1.132 1010 T CB -0.870 67.601 68.868 -0.662 0.000 0.878 1010 T HN 0.625 nan 8.240 nan 0.000 0.479 1011 H N 1.353 120.209 119.070 -0.356 0.000 2.321 1011 H HA 0.004 4.534 4.556 -0.043 0.000 0.300 1011 H C 2.627 177.803 175.328 -0.254 0.000 1.087 1011 H CA 1.879 57.782 56.048 -0.241 0.000 1.319 1011 H CB -0.034 29.632 29.762 -0.161 0.000 1.379 1011 H HN 0.261 nan 8.280 nan 0.000 0.501 1012 R N 1.310 121.664 120.500 -0.243 0.000 2.092 1012 R HA -0.078 4.237 4.340 -0.043 0.000 0.231 1012 R C 2.652 178.706 176.300 -0.410 0.000 1.119 1012 R CA 1.583 57.517 56.100 -0.276 0.000 0.970 1012 R CB -0.614 29.578 30.300 -0.181 0.000 0.864 1012 R HN 0.286 nan 8.270 nan 0.000 0.440 1013 R N 0.279 120.434 120.500 -0.575 0.000 2.081 1013 R HA -0.139 4.175 4.340 -0.043 0.000 0.235 1013 R C 2.095 178.141 176.300 -0.423 0.000 1.131 1013 R CA 2.012 57.759 56.100 -0.588 0.000 0.960 1013 R CB -0.219 29.612 30.300 -0.781 0.000 0.856 1013 R HN 0.199 nan 8.270 nan 0.000 0.436 1014 K N 0.460 120.625 120.400 -0.392 0.000 2.057 1014 K HA -0.157 4.137 4.320 -0.043 0.000 0.206 1014 K C 1.725 178.145 176.600 -0.299 0.000 1.050 1014 K CA 1.740 57.840 56.287 -0.311 0.000 0.935 1014 K CB 0.053 32.376 32.500 -0.294 0.000 0.715 1014 K HN 0.291 nan 8.250 nan 0.000 0.439 1015 E N 0.124 120.118 120.200 -0.344 0.000 2.058 1015 E HA -0.193 4.131 4.350 -0.043 0.000 0.194 1015 E C 2.013 178.465 176.600 -0.247 0.000 0.997 1015 E CA 1.631 57.868 56.400 -0.271 0.000 0.801 1015 E CB -0.059 29.489 29.700 -0.254 0.000 0.746 1015 E HN 0.105 nan 8.360 nan 0.000 0.450 1016 V N 0.996 120.711 119.914 -0.332 0.000 2.295 1016 V HA -0.275 3.820 4.120 -0.043 0.000 0.246 1016 V C 2.482 178.321 176.094 -0.424 0.000 1.049 1016 V CA 1.953 63.952 62.300 -0.501 0.000 1.024 1016 V CB -0.584 30.862 31.823 -0.628 0.000 0.648 1016 V HN 0.274 nan 8.190 nan 0.000 0.447 1017 S N -0.481 115.019 115.700 -0.335 0.000 2.370 1017 S HA -0.266 4.178 4.470 -0.043 0.000 0.226 1017 S C 1.961 176.448 174.600 -0.187 0.000 1.033 1017 S CA 2.049 60.098 58.200 -0.252 0.000 1.011 1017 S CB -0.311 62.765 63.200 -0.206 0.000 0.852 1017 S HN 0.725 nan 8.310 nan 0.000 0.457 1018 E N 0.174 120.273 120.200 -0.169 0.000 2.204 1018 E HA -0.085 4.240 4.350 -0.043 0.000 0.194 1018 E C 1.800 178.347 176.600 -0.088 0.000 0.989 1018 E CA 0.934 57.266 56.400 -0.114 0.000 0.824 1018 E CB -0.060 29.574 29.700 -0.110 0.000 0.756 1018 E HN 0.674 nan 8.360 nan 0.000 0.477 1019 E N 0.349 120.490 120.200 -0.098 0.000 2.502 1019 E HA -0.038 4.286 4.350 -0.043 0.000 0.194 1019 E C 0.302 176.876 176.600 -0.043 0.000 1.062 1019 E CA 0.120 56.504 56.400 -0.028 0.000 0.867 1019 E CB 0.158 29.905 29.700 0.080 0.000 0.888 1019 E HN -0.018 nan 8.360 nan 0.000 0.510 1020 N N 0.211 118.813 118.700 -0.162 0.000 2.664 1020 N HA -0.036 4.678 4.740 -0.043 0.000 0.287 1020 N C -1.088 174.006 175.510 -0.694 0.000 1.869 1020 N CA -0.243 52.581 53.050 -0.378 0.000 0.832 1020 N CB -0.164 38.134 38.487 -0.316 0.000 1.293 1020 N HN 0.148 nan 8.380 nan 0.000 0.498 1021 H N 0.370 119.452 119.070 0.020 0.000 2.557 1021 H HA -0.213 4.318 4.556 -0.041 0.000 0.319 1021 H C -0.733 174.608 175.328 0.021 0.000 1.102 1021 H CA 0.985 57.041 56.048 0.013 0.000 1.126 1021 H CB -2.230 27.538 29.762 0.009 0.000 1.498 1021 H HN 0.471 nan 8.280 nan 0.000 0.411 1022 N N -0.625 118.067 118.700 -0.013 0.000 2.754 1022 N HA -0.227 4.488 4.740 -0.043 0.000 0.248 1022 N C -0.494 175.043 175.510 0.046 0.000 1.093 1022 N CA 1.630 54.677 53.050 -0.004 0.000 0.699 1022 N CB -1.451 37.048 38.487 0.020 0.000 1.016 1022 N HN 0.896 nan 8.380 nan 0.000 0.552 1023 H N -0.855 118.120 119.070 -0.158 0.000 2.970 1023 H HA 0.650 5.181 4.556 -0.041 0.000 0.315 1023 H C 0.683 175.896 175.328 -0.193 0.000 0.992 1023 H CA 0.125 56.092 56.048 -0.134 0.000 1.363 1023 H CB 0.791 30.504 29.762 -0.081 0.000 1.532 1023 H HN 0.094 nan 8.280 nan 0.000 0.514 1024 A N 3.948 126.571 122.820 -0.327 0.000 2.066 1024 A HA -0.074 4.220 4.320 -0.043 0.000 0.218 1024 A C 1.116 178.371 177.584 -0.549 0.000 1.157 1024 A CA 0.910 52.702 52.037 -0.408 0.000 0.670 1024 A CB -0.458 18.369 19.000 -0.287 0.000 0.804 1024 A HN 0.892 nan 8.150 nan 0.000 0.453 1025 N N -0.249 117.915 118.700 -0.894 0.000 2.696 1025 N HA -0.182 4.533 4.740 -0.043 0.000 0.256 1025 N C -0.279 175.035 175.510 -0.327 0.000 1.031 1025 N CA 1.100 53.737 53.050 -0.689 0.000 0.730 1025 N CB -1.540 36.591 38.487 -0.594 0.000 0.894 1025 N HN 0.790 nan 8.380 nan 0.000 0.544 1026 E N 0.935 120.999 120.200 -0.227 0.000 2.289 1026 E HA 0.260 4.585 4.350 -0.043 0.000 0.278 1026 E C -0.242 176.262 176.600 -0.160 0.000 1.032 1026 E CA -0.464 55.838 56.400 -0.163 0.000 0.854 1026 E CB 0.495 30.148 29.700 -0.079 0.000 1.046 1026 E HN 0.172 nan 8.360 nan 0.000 0.409 1027 R N 3.507 123.871 120.500 -0.226 0.000 2.892 1027 R HA 0.468 4.783 4.340 -0.043 0.000 0.265 1027 R C -0.506 175.618 176.300 -0.295 0.000 1.025 1027 R CA -1.052 54.899 56.100 -0.249 0.000 0.982 1027 R CB 1.317 31.401 30.300 -0.360 0.000 1.185 1027 R HN 0.624 nan 8.270 nan 0.000 0.484 1028 M N 2.731 122.151 119.600 -0.299 0.000 2.149 1028 M HA 0.501 4.956 4.480 -0.043 0.000 0.342 1028 M C -0.625 175.423 176.300 -0.419 0.000 1.068 1028 M CA -0.343 54.630 55.300 -0.545 0.000 0.991 1028 M CB 0.727 32.896 32.600 -0.718 0.000 1.596 1028 M HN 0.392 nan 8.290 nan 0.000 0.439 1029 L N 2.207 123.176 121.223 -0.423 0.000 2.376 1029 L HA 0.640 4.955 4.340 -0.043 0.000 0.258 1029 L C -1.018 175.876 176.870 0.040 0.000 1.013 1029 L CA -0.750 54.044 54.840 -0.077 0.000 0.822 1029 L CB 2.465 44.529 42.059 0.009 0.000 1.388 1029 L HN 0.391 nan 8.230 nan 0.000 0.413 1030 F N -0.341 119.896 119.950 0.479 0.000 2.379 1030 F HA 0.445 4.946 4.527 -0.044 0.000 0.332 1030 F C 0.073 176.139 175.800 0.442 0.000 1.096 1030 F CA -0.244 58.021 58.000 0.441 0.000 1.105 1030 F CB 0.941 40.106 39.000 0.274 0.000 1.189 1030 F HN 0.366 nan 8.300 nan 0.000 0.515 1031 H N 0.219 119.559 119.070 0.451 0.000 2.782 1031 H HA 0.645 5.176 4.556 -0.041 0.000 0.347 1031 H C -0.703 174.743 175.328 0.196 0.000 1.038 1031 H CA -0.667 55.503 56.048 0.204 0.000 1.255 1031 H CB 1.503 31.318 29.762 0.089 0.000 1.623 1031 H HN 0.759 nan 8.280 nan 0.000 0.525 1032 G N 2.289 110.831 108.800 -0.429 0.000 2.542 1032 G HA2 0.570 4.505 3.960 -0.043 0.000 0.311 1032 G HA3 0.570 4.505 3.960 -0.043 0.000 0.311 1032 G C -1.399 173.276 174.900 -0.374 0.000 1.298 1032 G CA -0.169 44.784 45.100 -0.245 0.000 0.973 1032 G HN 1.021 nan 8.290 nan 0.000 0.487 1033 S N 1.126 116.737 115.700 -0.147 0.000 2.645 1033 S HA 0.505 4.950 4.470 -0.043 0.000 0.268 1033 S C -2.872 171.669 174.600 -0.100 0.000 1.110 1033 S CA -0.791 57.367 58.200 -0.071 0.000 0.823 1033 S CB 1.634 64.924 63.200 0.151 0.000 1.091 1033 S HN 0.202 nan 8.310 nan 0.000 0.466 1034 P HA 0.230 nan 4.420 nan 0.000 0.237 1034 P C 0.362 177.497 177.300 -0.275 0.000 1.178 1034 P CA 0.550 63.475 63.100 -0.291 0.000 0.766 1034 P CB -0.286 31.173 31.700 -0.401 0.000 0.876 1035 F N -1.987 118.005 119.950 0.071 0.000 2.797 1035 F HA 0.020 4.539 4.527 -0.013 0.000 0.302 1035 F C 2.059 177.811 175.800 -0.081 0.000 1.130 1035 F CA 0.129 58.156 58.000 0.046 0.000 1.387 1035 F CB -1.171 37.900 39.000 0.118 0.000 1.107 1035 F HN -0.256 nan 8.300 nan 0.000 0.577 1036 V N 0.323 120.285 119.914 0.080 0.000 2.332 1036 V HA -0.336 3.758 4.120 -0.043 0.000 0.248 1036 V C 2.389 178.463 176.094 -0.034 0.000 1.055 1036 V CA 2.220 64.522 62.300 0.003 0.000 1.038 1036 V CB -0.622 31.220 31.823 0.032 0.000 0.651 1036 V HN 0.363 nan 8.190 nan 0.000 0.450 1037 N N 0.230 118.945 118.700 0.024 0.000 2.120 1037 N HA -0.147 4.568 4.740 -0.043 0.000 0.188 1037 N C 1.735 177.317 175.510 0.120 0.000 1.024 1037 N CA 1.628 54.722 53.050 0.073 0.000 0.852 1037 N CB -0.316 38.229 38.487 0.096 0.000 1.003 1037 N HN 0.439 nan 8.380 nan 0.000 0.424 1038 A N 0.246 123.128 122.820 0.103 0.000 1.898 1038 A HA -0.047 4.248 4.320 -0.043 0.000 0.216 1038 A C 2.254 179.822 177.584 -0.027 0.000 1.181 1038 A CA 1.011 53.120 52.037 0.120 0.000 0.620 1038 A CB -0.686 18.451 19.000 0.229 0.000 0.819 1038 A HN 0.370 nan 8.150 nan 0.000 0.442 1039 I N 0.560 120.976 120.570 -0.258 0.000 2.226 1039 I HA -0.250 3.894 4.170 -0.043 0.000 0.245 1039 I C 2.391 178.263 176.117 -0.408 0.000 1.100 1039 I CA 1.645 62.622 61.300 -0.537 0.000 1.374 1039 I CB -0.346 37.099 38.000 -0.925 0.000 1.057 1039 I HN 0.566 nan 8.210 nan 0.000 0.413 1040 I N -2.018 118.348 120.570 -0.340 0.000 2.614 1040 I HA -0.212 3.932 4.170 -0.043 0.000 0.258 1040 I C 2.258 178.119 176.117 -0.427 0.000 1.189 1040 I CA 1.607 62.666 61.300 -0.400 0.000 1.462 1040 I CB -0.645 37.113 38.000 -0.404 0.000 1.092 1040 I HN 0.264 nan 8.210 nan 0.000 0.442 1041 H N 1.528 120.543 119.070 -0.092 0.000 2.451 1041 H HA 0.216 4.744 4.556 -0.047 0.000 0.294 1041 H C 1.256 176.572 175.328 -0.020 0.000 1.028 1041 H CA 0.739 56.763 56.048 -0.039 0.000 1.349 1041 H CB 0.385 30.138 29.762 -0.016 0.000 1.444 1041 H HN 0.283 nan 8.280 nan 0.000 0.538 1042 K N -0.027 120.414 120.400 0.069 0.000 2.402 1042 K HA 0.243 4.537 4.320 -0.043 0.000 0.203 1042 K C 0.685 177.314 176.600 0.048 0.000 1.077 1042 K CA 0.486 56.817 56.287 0.073 0.000 1.051 1042 K CB 1.758 34.318 32.500 0.101 0.000 0.907 1042 K HN 0.398 nan 8.250 nan 0.000 0.554 1043 G N 1.484 110.258 108.800 -0.043 0.000 2.746 1043 G HA2 -0.231 3.704 3.960 -0.043 0.000 0.685 1043 G HA3 -0.231 3.704 3.960 -0.043 0.000 0.685 1043 G C -0.674 174.197 174.900 -0.049 0.000 1.350 1043 G CA -0.964 44.105 45.100 -0.051 0.000 0.837 1043 G HN 0.008 nan 8.290 nan 0.000 0.564 1044 F N 1.142 121.130 119.950 0.064 0.000 2.518 1044 F HA 0.529 5.025 4.527 -0.052 0.000 0.359 1044 F C 0.913 176.848 175.800 0.224 0.000 1.118 1044 F CA 1.017 59.123 58.000 0.176 0.000 1.287 1044 F CB 1.175 40.230 39.000 0.092 0.000 1.132 1044 F HN 0.653 nan 8.300 nan 0.000 0.587 1045 D N 0.708 121.383 120.400 0.458 0.000 2.570 1045 D HA 0.130 4.744 4.640 -0.043 0.000 0.244 1045 D C 0.673 176.900 176.300 -0.122 0.000 1.178 1045 D CA -0.461 53.541 54.000 0.003 0.000 0.881 1045 D CB 1.329 41.948 40.800 -0.301 0.000 1.453 1045 D HN 0.486 nan 8.370 nan 0.000 0.447 1046 E N 0.755 120.889 120.200 -0.109 0.000 2.253 1046 E HA -0.295 4.029 4.350 -0.043 0.000 0.202 1046 E C 1.748 178.200 176.600 -0.247 0.000 1.014 1046 E CA 1.791 58.118 56.400 -0.122 0.000 0.823 1046 E CB -0.940 28.714 29.700 -0.075 0.000 0.736 1046 E HN 0.543 nan 8.360 nan 0.000 0.478 1047 R N 1.441 121.657 120.500 -0.473 0.000 2.285 1047 R HA -0.085 4.230 4.340 -0.043 0.000 0.213 1047 R C 1.418 177.152 176.300 -0.944 0.000 1.068 1047 R CA 1.682 57.416 56.100 -0.611 0.000 1.004 1047 R CB -1.411 28.513 30.300 -0.627 0.000 0.873 1047 R HN 0.622 nan 8.270 nan 0.000 0.467 1048 H N -1.241 117.536 119.070 -0.488 0.000 2.594 1048 H HA 0.598 5.157 4.556 0.006 0.000 0.279 1048 H C 1.238 176.522 175.328 -0.073 0.000 1.042 1048 H CA -0.265 55.465 56.048 -0.530 0.000 1.177 1048 H CB 0.615 30.249 29.762 -0.214 0.000 1.524 1048 H HN 0.611 nan 8.280 nan 0.000 0.537 1049 A N 0.840 123.685 122.820 0.042 0.000 2.267 1049 A HA 0.218 4.512 4.320 -0.043 0.000 0.276 1049 A C -0.674 177.093 177.584 0.305 0.000 1.336 1049 A CA -0.091 52.045 52.037 0.165 0.000 0.815 1049 A CB 0.040 19.103 19.000 0.105 0.000 1.256 1049 A HN 0.534 nan 8.150 nan 0.000 0.512 1050 Y N -0.943 119.453 120.300 0.161 0.000 2.344 1050 Y HA 0.422 4.943 4.550 -0.049 0.000 0.328 1050 Y C -0.143 175.814 175.900 0.095 0.000 1.067 1050 Y CA -0.885 57.267 58.100 0.087 0.000 1.247 1050 Y CB 0.891 39.300 38.460 -0.084 0.000 1.113 1050 Y HN 0.360 nan 8.280 nan 0.000 0.465 1051 I N 4.680 125.184 120.570 -0.110 0.000 3.241 1051 I HA -0.015 4.129 4.170 -0.043 0.000 0.280 1051 I C 1.800 177.627 176.117 -0.483 0.000 1.320 1051 I CA 1.457 62.642 61.300 -0.192 0.000 1.413 1051 I CB -0.261 37.711 38.000 -0.046 0.000 1.060 1051 I HN 0.843 nan 8.210 nan 0.000 0.500 1052 G N -0.760 107.231 108.800 -1.348 0.000 3.274 1052 G HA2 0.308 4.242 3.960 -0.043 0.000 0.250 1052 G HA3 0.308 4.242 3.960 -0.043 0.000 0.250 1052 G C 0.858 175.232 174.900 -0.877 0.000 1.024 1052 G CA 0.180 44.623 45.100 -1.096 0.000 0.840 1052 G HN 0.428 nan 8.290 nan 0.000 0.522 1053 G N -0.070 108.230 108.800 -0.832 0.000 2.667 1053 G HA2 0.327 4.261 3.960 -0.043 0.000 0.250 1053 G HA3 0.327 4.261 3.960 -0.043 0.000 0.250 1053 G C 1.226 176.085 174.900 -0.067 0.000 1.212 1053 G CA -0.471 44.497 45.100 -0.221 0.000 0.874 1053 G HN -0.043 nan 8.290 nan 0.000 0.561 1054 M N -0.217 119.297 119.600 -0.143 0.000 2.260 1054 M HA -0.024 4.431 4.480 -0.043 0.000 0.261 1054 M C 0.974 176.931 176.300 -0.572 0.000 1.066 1054 M CA 1.345 56.355 55.300 -0.484 0.000 1.082 1054 M CB -0.740 31.255 32.600 -1.007 0.000 1.388 1054 M HN 0.491 nan 8.290 nan 0.000 0.419 1055 F N -0.282 119.862 119.950 0.323 0.000 2.791 1055 F HA 0.522 5.021 4.527 -0.045 0.000 0.308 1055 F C 1.364 177.302 175.800 0.230 0.000 1.138 1055 F CA -0.066 58.071 58.000 0.228 0.000 1.294 1055 F CB -0.478 38.620 39.000 0.163 0.000 0.975 1055 F HN 0.272 nan 8.300 nan 0.000 0.512 1056 G N 1.021 109.987 108.800 0.278 0.000 2.681 1056 G HA2 0.053 3.987 3.960 -0.043 0.000 0.220 1056 G HA3 0.053 3.987 3.960 -0.043 0.000 0.220 1056 G C -0.105 174.954 174.900 0.266 0.000 1.353 1056 G CA -0.620 44.602 45.100 0.205 0.000 0.872 1056 G HN 0.687 nan 8.290 nan 0.000 0.557 1057 A N 0.663 123.609 122.820 0.210 0.000 2.915 1057 A HA 0.719 5.013 4.320 -0.043 0.000 0.292 1057 A C 1.049 178.784 177.584 0.253 0.000 1.632 1057 A CA 1.540 53.685 52.037 0.180 0.000 1.337 1057 A CB -0.830 18.222 19.000 0.086 0.000 1.111 1057 A HN 2.381 nan 8.150 nan 0.000 0.569 1058 G N 0.213 109.142 108.800 0.214 0.000 2.870 1058 G HA2 0.584 4.519 3.960 -0.043 0.000 0.299 1058 G HA3 0.584 4.519 3.960 -0.043 0.000 0.299 1058 G C -0.994 173.943 174.900 0.062 0.000 1.324 1058 G CA -0.733 44.305 45.100 -0.103 0.000 0.808 1058 G HN 0.391 nan 8.290 nan 0.000 0.535 1059 I N 0.616 121.119 120.570 -0.112 0.000 2.339 1059 I HA 0.354 4.498 4.170 -0.043 0.000 0.290 1059 I C -1.135 174.931 176.117 -0.085 0.000 0.994 1059 I CA -0.612 60.690 61.300 0.003 0.000 1.191 1059 I CB 1.475 39.431 38.000 -0.074 0.000 1.343 1059 I HN 0.268 nan 8.210 nan 0.000 0.458 1060 Y N 5.726 125.919 120.300 -0.179 0.000 2.361 1060 Y HA 0.585 5.107 4.550 -0.048 0.000 0.332 1060 Y C -0.406 175.281 175.900 -0.356 0.000 1.101 1060 Y CA -0.538 57.501 58.100 -0.102 0.000 1.137 1060 Y CB 1.304 39.736 38.460 -0.047 0.000 1.207 1060 Y HN 0.297 nan 8.280 nan 0.000 0.463 1061 F N 0.740 120.844 119.950 0.257 0.000 2.588 1061 F HA 0.815 5.315 4.527 -0.045 0.000 0.314 1061 F C -0.288 175.703 175.800 0.318 0.000 1.069 1061 F CA -1.132 57.030 58.000 0.270 0.000 0.931 1061 F CB 1.866 40.954 39.000 0.146 0.000 1.260 1061 F HN 0.467 nan 8.300 nan 0.000 0.465 1062 A N 1.101 124.237 122.820 0.526 0.000 2.401 1062 A HA 0.562 4.856 4.320 -0.043 0.000 0.310 1062 A C 0.280 178.182 177.584 0.530 0.000 1.075 1062 A CA -0.547 51.769 52.037 0.465 0.000 0.746 1062 A CB 1.223 20.451 19.000 0.380 0.000 1.277 1062 A HN 0.907 nan 8.150 nan 0.000 0.425 1063 E N 0.938 121.412 120.200 0.456 0.000 2.107 1063 E HA -0.110 4.214 4.350 -0.043 0.000 0.191 1063 E C -0.172 176.695 176.600 0.445 0.000 0.982 1063 E CA 0.823 57.486 56.400 0.438 0.000 0.809 1063 E CB -0.026 29.875 29.700 0.335 0.000 0.756 1063 E HN 0.749 nan 8.360 nan 0.000 0.459 1064 N N 0.856 119.755 118.700 0.331 0.000 2.401 1064 N HA -0.014 4.700 4.740 -0.043 0.000 0.255 1064 N C 0.866 176.462 175.510 0.143 0.000 1.110 1064 N CA -0.192 52.994 53.050 0.227 0.000 0.949 1064 N CB 1.235 39.847 38.487 0.208 0.000 1.110 1064 N HN 0.013 nan 8.380 nan 0.000 0.490 1065 S N 1.130 116.715 115.700 -0.193 0.000 2.402 1065 S HA -0.256 4.189 4.470 -0.043 0.000 0.233 1065 S C 1.893 176.447 174.600 -0.077 0.000 1.030 1065 S CA 1.559 59.391 58.200 -0.613 0.000 1.003 1065 S CB -0.435 62.112 63.200 -1.090 0.000 0.813 1065 S HN 0.599 nan 8.310 nan 0.000 0.477 1066 S N 1.685 117.488 115.700 0.170 0.000 2.447 1066 S HA 0.012 4.456 4.470 -0.043 0.000 0.233 1066 S C 1.706 176.402 174.600 0.160 0.000 1.006 1066 S CA 1.021 59.425 58.200 0.339 0.000 0.957 1066 S CB -0.421 63.033 63.200 0.424 0.000 0.773 1066 S HN 0.544 nan 8.310 nan 0.000 0.507 1067 K N 2.047 122.598 120.400 0.251 0.000 2.026 1067 K HA 0.082 4.376 4.320 -0.043 0.000 0.208 1067 K C 2.229 178.965 176.600 0.227 0.000 1.048 1067 K CA 1.820 58.252 56.287 0.241 0.000 0.929 1067 K CB -0.885 31.830 32.500 0.358 0.000 0.713 1067 K HN 0.326 nan 8.250 nan 0.000 0.439 1068 S N 0.663 116.482 115.700 0.198 0.000 2.382 1068 S HA -0.146 4.299 4.470 -0.043 0.000 0.228 1068 S C 1.685 176.353 174.600 0.112 0.000 1.027 1068 S CA 1.433 59.732 58.200 0.164 0.000 0.991 1068 S CB -0.624 62.666 63.200 0.150 0.000 0.823 1068 S HN 0.535 nan 8.310 nan 0.000 0.469 1069 N N 1.549 120.289 118.700 0.067 0.000 2.205 1069 N HA -0.164 4.551 4.740 -0.043 0.000 0.186 1069 N C 1.625 177.123 175.510 -0.019 0.000 1.015 1069 N CA 1.222 54.304 53.050 0.054 0.000 0.862 1069 N CB -0.223 38.361 38.487 0.160 0.000 0.986 1069 N HN 0.465 nan 8.380 nan 0.000 0.429 1070 Q N -1.608 118.153 119.800 -0.066 0.000 2.364 1070 Q HA -0.136 4.178 4.340 -0.043 0.000 0.209 1070 Q C 0.601 176.350 176.000 -0.418 0.000 0.977 1070 Q CA 0.952 56.599 55.803 -0.260 0.000 0.885 1070 Q CB -0.002 28.490 28.738 -0.409 0.000 0.941 1070 Q HN 0.647 nan 8.270 nan 0.000 0.464 1071 Y N -1.779 118.440 120.300 -0.136 0.000 2.467 1071 Y HA 0.047 4.572 4.550 -0.041 0.000 0.250 1071 Y C 1.840 177.617 175.900 -0.205 0.000 1.155 1071 Y CA -0.256 57.742 58.100 -0.170 0.000 1.249 1071 Y CB 0.624 38.967 38.460 -0.195 0.000 1.146 1071 Y HN -0.133 nan 8.280 nan 0.000 0.524 1072 V N -0.743 119.076 119.914 -0.158 0.000 2.392 1072 V HA -0.320 3.775 4.120 -0.043 0.000 0.249 1072 V C 1.071 176.944 176.094 -0.369 0.000 1.059 1072 V CA 2.002 64.106 62.300 -0.328 0.000 1.051 1072 V CB -0.549 30.963 31.823 -0.518 0.000 0.658 1072 V HN 0.398 nan 8.190 nan 0.000 0.455 1073 Y N 0.095 120.334 120.300 -0.102 0.000 2.493 1073 Y HA 0.541 5.065 4.550 -0.044 0.000 0.275 1073 Y C 1.113 176.936 175.900 -0.129 0.000 1.183 1073 Y CA -0.008 58.021 58.100 -0.119 0.000 1.258 1073 Y CB 0.008 38.396 38.460 -0.120 0.000 1.108 1073 Y HN 0.320 nan 8.280 nan 0.000 0.521 1074 G N -0.248 108.539 108.800 -0.023 0.000 2.434 1074 G HA2 -0.119 3.816 3.960 -0.043 0.000 0.671 1074 G HA3 -0.119 3.816 3.960 -0.043 0.000 0.671 1074 G C -1.048 173.799 174.900 -0.089 0.000 1.280 1074 G CA -1.229 43.835 45.100 -0.060 0.000 0.975 1074 G HN -0.112 nan 8.290 nan 0.000 0.510 1075 I N 1.937 122.446 120.570 -0.101 0.000 2.683 1075 I HA 0.333 4.478 4.170 -0.043 0.000 0.286 1075 I C 1.977 177.981 176.117 -0.190 0.000 1.175 1075 I CA 1.862 63.061 61.300 -0.168 0.000 1.429 1075 I CB -0.191 37.681 38.000 -0.214 0.000 1.371 1075 I HN 2.307 nan 8.210 nan 0.000 0.569 1076 G N 4.985 113.598 108.800 -0.312 0.000 2.166 1076 G HA2 -0.178 3.756 3.960 -0.043 0.000 0.260 1076 G HA3 -0.178 3.756 3.960 -0.043 0.000 0.260 1076 G C 1.073 175.881 174.900 -0.153 0.000 0.986 1076 G CA 0.626 45.609 45.100 -0.195 0.000 0.683 1076 G HN 1.722 nan 8.290 nan 0.000 0.527 1077 G N -1.748 106.930 108.800 -0.203 0.000 2.179 1077 G HA2 0.236 4.171 3.960 -0.043 0.000 0.260 1077 G HA3 0.236 4.171 3.960 -0.043 0.000 0.260 1077 G C 1.802 176.683 174.900 -0.031 0.000 0.977 1077 G CA 0.607 45.650 45.100 -0.095 0.000 0.641 1077 G HN 2.730 nan 8.290 nan 0.000 0.533 1078 G N -0.732 108.036 108.800 -0.053 0.000 2.611 1078 G HA2 -0.030 3.904 3.960 -0.043 0.000 0.301 1078 G HA3 -0.030 3.904 3.960 -0.043 0.000 0.301 1078 G C 1.130 175.995 174.900 -0.058 0.000 1.233 1078 G CA 2.402 47.477 45.100 -0.041 0.000 0.993 1078 G HN 2.093 nan 8.290 nan 0.000 0.553 1079 T N -0.706 113.801 114.554 -0.079 0.000 3.186 1079 T HA 0.579 4.903 4.350 -0.043 0.000 0.257 1079 T C 1.739 176.337 174.700 -0.171 0.000 1.029 1079 T CA 1.168 63.205 62.100 -0.106 0.000 0.916 1079 T CB -0.075 68.737 68.868 -0.094 0.000 1.041 1079 T HN 2.706 nan 8.240 nan 0.000 0.562 1080 G N 1.400 110.079 108.800 -0.203 0.000 2.632 1080 G HA2 -0.219 3.716 3.960 -0.043 0.000 0.224 1080 G HA3 -0.219 3.716 3.960 -0.043 0.000 0.224 1080 G C 0.222 174.616 174.900 -0.844 0.000 1.341 1080 G CA -0.561 44.322 45.100 -0.363 0.000 0.880 1080 G HN 1.465 nan 8.290 nan 0.000 0.566 1081 C N -0.624 118.086 119.300 -0.984 0.000 2.703 1081 C HA 0.536 4.970 4.460 -0.043 0.000 0.411 1081 C C -0.112 174.554 174.990 -0.541 0.000 1.290 1081 C CA -0.224 58.142 59.018 -1.087 0.000 2.054 1081 C CB 0.647 28.085 27.740 -0.504 0.000 2.732 1081 C HN 0.673 nan 8.230 nan 0.000 0.650 1082 P HA -0.050 nan 4.420 nan 0.000 0.221 1082 P C 1.630 178.792 177.300 -0.230 0.000 1.150 1082 P CA 0.977 63.932 63.100 -0.241 0.000 0.800 1082 P CB -0.067 31.538 31.700 -0.159 0.000 0.787 1083 V N -1.078 118.667 119.914 -0.282 0.000 2.379 1083 V HA -0.141 3.953 4.120 -0.043 0.000 0.243 1083 V C 1.630 177.425 176.094 -0.498 0.000 1.035 1083 V CA 1.872 63.917 62.300 -0.425 0.000 1.035 1083 V CB -1.202 30.274 31.823 -0.578 0.000 0.673 1083 V HN 0.193 nan 8.190 nan 0.000 0.457 1084 H N -1.007 117.978 119.070 -0.142 0.000 2.755 1084 H HA 0.290 4.820 4.556 -0.043 0.000 0.273 1084 H C 0.344 175.588 175.328 -0.139 0.000 1.055 1084 H CA -0.435 55.540 56.048 -0.121 0.000 1.191 1084 H CB 0.374 30.072 29.762 -0.107 0.000 1.536 1084 H HN 0.045 nan 8.280 nan 0.000 0.529 1085 K N 1.423 121.765 120.400 -0.097 0.000 3.096 1085 K HA -0.184 4.110 4.320 -0.043 0.000 0.266 1085 K C -0.945 175.578 176.600 -0.128 0.000 1.043 1085 K CA 0.649 56.856 56.287 -0.133 0.000 0.758 1085 K CB -1.468 30.973 32.500 -0.097 0.000 1.260 1085 K HN 0.460 nan 8.250 nan 0.000 0.481 1086 D N 0.180 120.491 120.400 -0.149 0.000 2.471 1086 D HA 0.260 4.874 4.640 -0.043 0.000 0.245 1086 D C 0.980 177.168 176.300 -0.186 0.000 1.116 1086 D CA -0.600 53.312 54.000 -0.147 0.000 0.853 1086 D CB 0.733 41.460 40.800 -0.121 0.000 1.123 1086 D HN 0.013 nan 8.370 nan 0.000 0.540 1087 R N 1.360 121.758 120.500 -0.170 0.000 2.189 1087 R HA -0.026 4.288 4.340 -0.043 0.000 0.223 1087 R C 1.121 177.357 176.300 -0.107 0.000 1.092 1087 R CA 0.533 56.564 56.100 -0.116 0.000 0.989 1087 R CB 0.181 30.379 30.300 -0.169 0.000 0.876 1087 R HN 0.149 nan 8.270 nan 0.000 0.457 1088 S N 0.213 115.802 115.700 -0.185 0.000 2.552 1088 S HA 0.069 4.514 4.470 -0.043 0.000 0.246 1088 S C 0.023 174.274 174.600 -0.582 0.000 1.019 1088 S CA -0.615 57.398 58.200 -0.312 0.000 1.045 1088 S CB -0.335 62.712 63.200 -0.254 0.000 0.784 1088 S HN 0.331 nan 8.310 nan 0.000 0.453 1089 C N 1.882 120.973 119.300 -0.348 0.000 2.633 1089 C HA 0.208 4.642 4.460 -0.043 0.000 0.415 1089 C C 1.039 175.804 174.990 -0.374 0.000 1.393 1089 C CA 0.034 58.863 59.018 -0.316 0.000 1.700 1089 C CB -1.339 26.323 27.740 -0.131 0.000 2.541 1089 C HN 0.713 nan 8.230 nan 0.000 0.603 1090 Y N 4.054 124.331 120.300 -0.039 0.000 2.457 1090 Y HA 0.259 4.784 4.550 -0.042 0.000 0.263 1090 Y C 1.513 177.407 175.900 -0.011 0.000 1.164 1090 Y CA 0.194 58.283 58.100 -0.018 0.000 1.274 1090 Y CB -0.302 38.149 38.460 -0.016 0.000 1.097 1090 Y HN 0.614 nan 8.280 nan 0.000 0.523 1091 I N -2.204 118.407 120.570 0.067 0.000 2.899 1091 I HA -0.024 4.120 4.170 -0.043 0.000 0.257 1091 I C 0.587 176.773 176.117 0.115 0.000 1.115 1091 I CA 0.135 61.480 61.300 0.074 0.000 1.451 1091 I CB -0.104 37.897 38.000 0.001 0.000 1.251 1091 I HN -0.089 nan 8.210 nan 0.000 0.456 1092 C N 1.720 121.081 119.300 0.102 0.000 2.662 1092 C HA 0.084 4.518 4.460 -0.043 0.000 0.420 1092 C C 0.662 175.741 174.990 0.148 0.000 1.314 1092 C CA -0.315 58.763 59.018 0.099 0.000 1.963 1092 C CB -1.003 26.796 27.740 0.099 0.000 2.686 1092 C HN 0.324 nan 8.230 nan 0.000 0.609 1093 H N 2.065 121.108 119.070 -0.045 0.000 2.764 1093 H HA 0.274 4.804 4.556 -0.043 0.000 0.341 1093 H C 0.245 175.443 175.328 -0.218 0.000 1.072 1093 H CA -0.034 55.932 56.048 -0.136 0.000 1.444 1093 H CB 0.678 30.390 29.762 -0.084 0.000 1.458 1093 H HN 0.553 nan 8.280 nan 0.000 0.572 1094 R N 2.000 122.253 120.500 -0.412 0.000 2.832 1094 R HA 0.346 4.661 4.340 -0.043 0.000 0.271 1094 R C -0.641 175.337 176.300 -0.537 0.000 0.996 1094 R CA -0.834 54.886 56.100 -0.633 0.000 0.977 1094 R CB 1.853 31.449 30.300 -1.173 0.000 1.168 1094 R HN 0.629 nan 8.270 nan 0.000 0.482 1095 Q N 1.446 121.101 119.800 -0.242 0.000 2.347 1095 Q HA 0.517 4.832 4.340 -0.043 0.000 0.271 1095 Q C -1.192 174.885 176.000 0.129 0.000 1.064 1095 Q CA -0.662 55.147 55.803 0.010 0.000 0.800 1095 Q CB 2.746 31.484 28.738 -0.001 0.000 1.304 1095 Q HN 0.309 nan 8.270 nan 0.000 0.438 1096 L N 2.155 123.503 121.223 0.209 0.000 2.333 1096 L HA 0.599 4.913 4.340 -0.043 0.000 0.263 1096 L C -1.024 175.969 176.870 0.205 0.000 1.014 1096 L CA -1.025 53.918 54.840 0.171 0.000 0.820 1096 L CB 1.912 44.019 42.059 0.080 0.000 1.352 1096 L HN 0.417 nan 8.230 nan 0.000 0.421 1097 L N 1.610 123.000 121.223 0.279 0.000 2.309 1097 L HA 0.407 4.721 4.340 -0.043 0.000 0.282 1097 L C -1.032 176.110 176.870 0.453 0.000 1.036 1097 L CA -0.370 54.658 54.840 0.315 0.000 0.806 1097 L CB 1.651 43.890 42.059 0.301 0.000 1.220 1097 L HN 0.319 nan 8.230 nan 0.000 0.429 1098 F N 3.054 123.110 119.950 0.177 0.000 2.388 1098 F HA 0.483 4.985 4.527 -0.043 0.000 0.358 1098 F C -0.364 175.477 175.800 0.068 0.000 1.122 1098 F CA -1.107 56.890 58.000 -0.005 0.000 1.056 1098 F CB 0.742 39.711 39.000 -0.053 0.000 1.155 1098 F HN 0.361 nan 8.300 nan 0.000 0.461 1099 C N 5.666 124.851 119.300 -0.191 0.000 2.561 1099 C HA 0.568 5.003 4.460 -0.043 0.000 0.319 1099 C C 0.060 174.823 174.990 -0.378 0.000 1.198 1099 C CA -1.106 57.820 59.018 -0.152 0.000 1.665 1099 C CB 1.806 29.608 27.740 0.103 0.000 2.258 1099 C HN 0.833 nan 8.230 nan 0.000 0.493 1100 R N 1.563 121.877 120.500 -0.309 0.000 2.234 1100 R HA 0.619 4.933 4.340 -0.043 0.000 0.324 1100 R C -1.430 174.623 176.300 -0.412 0.000 1.054 1100 R CA 0.014 55.909 56.100 -0.342 0.000 0.912 1100 R CB 0.468 30.619 30.300 -0.249 0.000 1.030 1100 R HN 0.667 nan 8.270 nan 0.000 0.455 1101 V N 3.780 123.476 119.914 -0.363 0.000 2.531 1101 V HA 0.241 4.336 4.120 -0.043 0.000 0.301 1101 V C -0.161 175.801 176.094 -0.221 0.000 1.034 1101 V CA -0.783 61.275 62.300 -0.403 0.000 0.865 1101 V CB 2.114 33.476 31.823 -0.768 0.000 0.995 1101 V HN 0.765 nan 8.190 nan 0.000 0.424 1102 T N 6.141 120.634 114.554 -0.102 0.000 2.728 1102 T HA 0.407 4.732 4.350 -0.043 0.000 0.296 1102 T C 1.090 175.662 174.700 -0.213 0.000 0.940 1102 T CA -0.061 61.934 62.100 -0.174 0.000 1.013 1102 T CB 0.648 69.373 68.868 -0.237 0.000 0.912 1102 T HN 0.464 nan 8.240 nan 0.000 0.484 1103 L N 2.895 123.978 121.223 -0.234 0.000 2.354 1103 L HA 0.246 4.560 4.340 -0.043 0.000 0.212 1103 L C 1.994 178.813 176.870 -0.084 0.000 1.091 1103 L CA 0.252 54.998 54.840 -0.156 0.000 0.828 1103 L CB -0.776 41.176 42.059 -0.179 0.000 0.973 1103 L HN 0.935 nan 8.230 nan 0.000 0.461 1104 G N 1.209 109.880 108.800 -0.215 0.000 2.614 1104 G HA2 -0.421 3.514 3.960 -0.043 0.000 0.303 1104 G HA3 -0.421 3.514 3.960 -0.043 0.000 0.303 1104 G C 0.176 175.095 174.900 0.031 0.000 1.270 1104 G CA 0.345 45.317 45.100 -0.214 0.000 0.988 1104 G HN 0.311 nan 8.290 nan 0.000 0.551 1105 K N 0.618 121.202 120.400 0.306 0.000 2.338 1105 K HA 0.478 4.772 4.320 -0.043 0.000 0.290 1105 K C 0.021 176.772 176.600 0.251 0.000 1.069 1105 K CA 0.496 56.898 56.287 0.192 0.000 0.941 1105 K CB 0.231 32.762 32.500 0.052 0.000 1.023 1105 K HN 0.517 nan 8.250 nan 0.000 0.477 1106 S N 4.419 120.263 115.700 0.240 0.000 2.462 1106 S HA 0.292 4.736 4.470 -0.043 0.000 0.294 1106 S C -0.915 173.884 174.600 0.332 0.000 1.144 1106 S CA -0.796 57.566 58.200 0.270 0.000 1.088 1106 S CB 0.287 63.597 63.200 0.184 0.000 1.009 1106 S HN 0.526 nan 8.310 nan 0.000 0.484 1107 F N 6.227 126.252 119.950 0.125 0.000 2.472 1107 F HA 0.399 4.902 4.527 -0.041 0.000 0.364 1107 F C -0.304 175.453 175.800 -0.070 0.000 1.090 1107 F CA -0.511 57.417 58.000 -0.120 0.000 1.188 1107 F CB 0.316 39.054 39.000 -0.436 0.000 1.105 1107 F HN 0.415 nan 8.300 nan 0.000 0.536 1108 L N 6.293 127.194 121.223 -0.536 0.000 2.278 1108 L HA 0.226 4.540 4.340 -0.043 0.000 0.287 1108 L C -0.434 176.233 176.870 -0.339 0.000 1.072 1108 L CA -0.495 54.122 54.840 -0.372 0.000 0.819 1108 L CB 1.056 42.947 42.059 -0.279 0.000 1.176 1108 L HN 0.595 nan 8.230 nan 0.000 0.435 1109 Q N 3.781 123.495 119.800 -0.143 0.000 2.348 1109 Q HA 0.387 4.702 4.340 -0.043 0.000 0.265 1109 Q C -1.202 174.820 176.000 0.036 0.000 0.998 1109 Q CA -0.220 55.647 55.803 0.106 0.000 0.831 1109 Q CB 0.995 29.852 28.738 0.198 0.000 1.251 1109 Q HN 0.320 nan 8.270 nan 0.000 0.456 1110 F N 2.152 122.132 119.950 0.050 0.000 2.456 1110 F HA 0.414 4.916 4.527 -0.042 0.000 0.358 1110 F C 0.474 176.352 175.800 0.131 0.000 1.095 1110 F CA -0.056 57.979 58.000 0.058 0.000 1.216 1110 F CB 1.165 40.184 39.000 0.031 0.000 1.125 1110 F HN 0.518 nan 8.300 nan 0.000 0.549 1111 S N 1.790 117.639 115.700 0.248 0.000 2.536 1111 S HA 0.857 5.301 4.470 -0.043 0.000 0.287 1111 S C -0.402 174.310 174.600 0.188 0.000 1.101 1111 S CA -1.138 57.223 58.200 0.269 0.000 0.950 1111 S CB 1.662 65.121 63.200 0.431 0.000 1.056 1111 S HN 0.792 nan 8.310 nan 0.000 0.481 1117 H N 0.540 119.435 119.070 -0.293 0.000 2.573 1117 H HA 0.625 5.159 4.556 -0.036 0.000 0.351 1117 H C 0.226 175.054 175.328 -0.833 0.000 1.163 1117 H CA 0.073 55.894 56.048 -0.378 0.000 1.205 1117 H CB 1.663 31.299 29.762 -0.209 0.000 1.605 1117 H HN 0.831 nan 8.280 nan 0.000 0.525 1118 S N 1.853 117.190 115.700 -0.605 0.000 2.584 1118 S HA 0.160 4.604 4.470 -0.043 0.000 0.270 1118 S C -2.457 171.960 174.600 -0.305 0.000 1.346 1118 S CA -1.231 56.637 58.200 -0.553 0.000 1.018 1118 S CB 0.062 63.237 63.200 -0.041 0.000 0.899 1118 S HN 0.389 nan 8.310 nan 0.000 0.542 1119 P HA 0.215 nan 4.420 nan 0.000 0.266 1119 P C -2.485 174.778 177.300 -0.061 0.000 1.195 1119 P CA -0.911 62.011 63.100 -0.297 0.000 0.768 1119 P CB -0.766 30.541 31.700 -0.655 0.000 0.838 1120 P HA -0.024 nan 4.420 nan 0.000 0.261 1120 P C 1.015 178.388 177.300 0.122 0.000 1.173 1120 P CA 1.704 64.807 63.100 0.004 0.000 0.760 1120 P CB -0.075 31.613 31.700 -0.019 0.000 0.783 1121 G N 1.295 110.083 108.800 -0.019 0.000 2.159 1121 G HA2 -0.206 3.728 3.960 -0.043 0.000 0.256 1121 G HA3 -0.206 3.728 3.960 -0.043 0.000 0.256 1121 G C -0.101 174.561 174.900 -0.397 0.000 0.977 1121 G CA -0.094 44.910 45.100 -0.161 0.000 0.652 1121 G HN 0.675 nan 8.290 nan 0.000 0.531 1122 H N -2.301 116.638 119.070 -0.219 0.000 2.797 1122 H HA 0.723 5.252 4.556 -0.043 0.000 0.372 1122 H C 0.468 175.602 175.328 -0.323 0.000 1.168 1122 H CA -0.621 55.304 56.048 -0.204 0.000 1.163 1122 H CB 1.317 31.102 29.762 0.037 0.000 1.778 1122 H HN 0.252 nan 8.280 nan 0.000 0.551 1123 H N -0.819 118.348 119.070 0.161 0.000 2.755 1123 H HA 0.345 4.874 4.556 -0.044 0.000 0.273 1123 H C -0.151 175.267 175.328 0.150 0.000 1.055 1123 H CA 0.419 56.527 56.048 0.100 0.000 1.191 1123 H CB 0.816 30.582 29.762 0.007 0.000 1.536 1123 H HN 0.540 nan 8.280 nan 0.000 0.529 1124 S N -0.858 115.019 115.700 0.295 0.000 2.636 1124 S HA 0.511 4.955 4.470 -0.043 0.000 0.266 1124 S C -1.508 173.256 174.600 0.274 0.000 1.147 1124 S CA -1.001 57.358 58.200 0.267 0.000 0.815 1124 S CB 1.471 64.758 63.200 0.145 0.000 1.119 1124 S HN -0.096 nan 8.310 nan 0.000 0.470 1125 V N 1.127 121.167 119.914 0.209 0.000 2.680 1125 V HA 0.707 4.802 4.120 -0.043 0.000 0.309 1125 V C -0.427 175.647 176.094 -0.032 0.000 1.052 1125 V CA -0.424 61.948 62.300 0.121 0.000 0.908 1125 V CB 2.065 33.942 31.823 0.091 0.000 1.001 1125 V HN 1.031 nan 8.190 nan 0.000 0.431 1126 T N 3.038 117.523 114.554 -0.115 0.000 2.758 1126 T HA 0.495 4.819 4.350 -0.043 0.000 0.285 1126 T C 0.354 174.710 174.700 -0.574 0.000 0.981 1126 T CA -0.287 61.612 62.100 -0.335 0.000 0.965 1126 T CB 1.297 70.062 68.868 -0.172 0.000 0.927 1126 T HN 0.944 nan 8.240 nan 0.000 0.448 1127 G N 2.789 111.097 108.800 -0.820 0.000 2.457 1127 G HA2 0.370 4.304 3.960 -0.043 0.000 0.316 1127 G HA3 0.370 4.304 3.960 -0.043 0.000 0.316 1127 G C -0.077 174.605 174.900 -0.363 0.000 1.030 1127 G CA -0.567 44.057 45.100 -0.794 0.000 1.073 1127 G HN 0.622 nan 8.290 nan 0.000 0.430 1128 R N 4.346 124.663 120.500 -0.306 0.000 2.234 1128 R HA 0.286 4.600 4.340 -0.043 0.000 0.324 1128 R C -2.251 173.993 176.300 -0.094 0.000 1.054 1128 R CA -1.736 54.201 56.100 -0.272 0.000 0.912 1128 R CB 1.128 31.119 30.300 -0.515 0.000 1.030 1128 R HN 0.255 nan 8.270 nan 0.000 0.455 1129 P HA -0.019 nan 4.420 nan 0.000 0.267 1129 P C -0.277 177.051 177.300 0.047 0.000 1.209 1129 P CA 0.225 63.345 63.100 0.033 0.000 0.763 1129 P CB 1.290 33.007 31.700 0.029 0.000 0.816 1130 S N 1.607 117.361 115.700 0.091 0.000 2.629 1130 S HA 0.204 4.649 4.470 -0.043 0.000 0.236 1130 S C 0.786 175.439 174.600 0.088 0.000 1.010 1130 S CA -0.066 58.204 58.200 0.116 0.000 0.981 1130 S CB -0.165 63.143 63.200 0.180 0.000 0.919 1130 S HN 0.209 nan 8.310 nan 0.000 0.514 1131 V N 0.708 120.662 119.914 0.068 0.000 3.177 1131 V HA 0.342 4.437 4.120 -0.043 0.000 0.219 1131 V C 0.269 176.384 176.094 0.036 0.000 1.344 1131 V CA 0.133 62.463 62.300 0.050 0.000 1.324 1131 V CB -0.437 31.415 31.823 0.048 0.000 1.165 1131 V HN 0.484 nan 8.190 nan 0.000 0.510 1132 N N 2.186 120.906 118.700 0.033 0.000 2.402 1132 N HA 0.160 4.875 4.740 -0.043 0.000 0.259 1132 N C 1.176 176.694 175.510 0.013 0.000 1.167 1132 N CA 0.650 53.709 53.050 0.015 0.000 0.949 1132 N CB 1.196 39.686 38.487 0.005 0.000 1.212 1132 N HN 0.358 nan 8.380 nan 0.000 0.493 1133 G N 2.798 111.605 108.800 0.011 0.000 2.498 1133 G HA2 -0.138 3.797 3.960 -0.043 0.000 0.219 1133 G HA3 -0.138 3.797 3.960 -0.043 0.000 0.219 1133 G C 1.163 176.065 174.900 0.003 0.000 1.119 1133 G CA 0.490 45.597 45.100 0.011 0.000 0.766 1133 G HN 0.626 nan 8.290 nan 0.000 0.552 1134 L N 0.082 121.299 121.223 -0.011 0.000 2.585 1134 L HA 0.360 4.674 4.340 -0.043 0.000 0.226 1134 L C 1.641 178.498 176.870 -0.022 0.000 1.113 1134 L CA -0.324 54.504 54.840 -0.020 0.000 0.876 1134 L CB 0.071 42.106 42.059 -0.040 0.000 1.072 1134 L HN 0.168 nan 8.230 nan 0.000 0.468 1135 A N 1.140 123.951 122.820 -0.016 0.000 2.440 1135 A HA 0.442 4.736 4.320 -0.043 0.000 0.251 1135 A C 0.120 177.720 177.584 0.027 0.000 1.089 1135 A CA -0.204 51.833 52.037 -0.002 0.000 0.779 1135 A CB 0.181 19.190 19.000 0.016 0.000 1.022 1135 A HN 0.169 nan 8.150 nan 0.000 0.492 1136 L N 1.303 122.558 121.223 0.054 0.000 2.469 1136 L HA 0.547 4.861 4.340 -0.043 0.000 0.253 1136 L C 1.136 178.041 176.870 0.058 0.000 1.143 1136 L CA -0.644 54.239 54.840 0.073 0.000 0.804 1136 L CB 0.679 42.811 42.059 0.122 0.000 1.214 1136 L HN 0.814 nan 8.230 nan 0.000 0.476 1137 A N 0.595 123.427 122.820 0.020 0.000 2.406 1137 A HA 0.353 4.648 4.320 -0.043 0.000 0.243 1137 A C -0.277 177.227 177.584 -0.132 0.000 1.082 1137 A CA -0.116 51.834 52.037 -0.145 0.000 0.786 1137 A CB 0.208 18.998 19.000 -0.351 0.000 1.029 1137 A HN 0.772 nan 8.150 nan 0.000 0.495 1138 E N -1.118 118.906 120.200 -0.293 0.000 2.299 1138 E HA 0.615 4.940 4.350 -0.043 0.000 0.265 1138 E C -1.880 174.428 176.600 -0.487 0.000 0.911 1138 E CA -0.311 56.023 56.400 -0.109 0.000 0.789 1138 E CB 1.906 31.718 29.700 0.186 0.000 1.246 1138 E HN 0.600 nan 8.360 nan 0.000 0.427 1139 Y N -0.562 119.776 120.300 0.064 0.000 2.524 1139 Y HA 0.517 5.040 4.550 -0.044 0.000 0.347 1139 Y C -0.756 175.079 175.900 -0.108 0.000 1.005 1139 Y CA -1.019 57.055 58.100 -0.044 0.000 1.025 1139 Y CB 1.917 40.373 38.460 -0.007 0.000 1.275 1139 Y HN 0.175 nan 8.280 nan 0.000 0.460 1140 V N 4.394 124.245 119.914 -0.104 0.000 2.588 1140 V HA 0.554 4.649 4.120 -0.043 0.000 0.304 1140 V C -0.363 175.526 176.094 -0.341 0.000 1.042 1140 V CA -0.829 61.232 62.300 -0.399 0.000 0.877 1140 V CB 1.699 33.124 31.823 -0.662 0.000 0.996 1140 V HN 0.673 nan 8.190 nan 0.000 0.425 1141 I N 0.774 121.120 120.570 -0.373 0.000 2.797 1141 I HA 0.606 4.751 4.170 -0.043 0.000 0.307 1141 I C -0.524 175.243 176.117 -0.584 0.000 1.033 1141 I CA -0.644 60.465 61.300 -0.318 0.000 1.071 1141 I CB 2.229 40.162 38.000 -0.111 0.000 1.255 1141 I HN 0.526 nan 8.210 nan 0.000 0.445 1142 Y N 1.652 121.966 120.300 0.023 0.000 2.500 1142 Y HA 0.408 4.929 4.550 -0.048 0.000 0.246 1142 Y C 0.276 176.189 175.900 0.022 0.000 1.146 1142 Y CA -0.442 57.667 58.100 0.015 0.000 1.230 1142 Y CB 0.532 38.994 38.460 0.004 0.000 1.214 1142 Y HN 0.334 nan 8.280 nan 0.000 0.526 1143 R N -0.132 120.436 120.500 0.113 0.000 2.513 1143 R HA 0.340 4.655 4.340 -0.043 0.000 0.301 1143 R C 0.932 177.280 176.300 0.080 0.000 0.968 1143 R CA -0.136 56.020 56.100 0.094 0.000 0.872 1143 R CB 1.642 31.997 30.300 0.091 0.000 1.177 1143 R HN 0.309 nan 8.270 nan 0.000 0.444 1144 G N 1.788 110.654 108.800 0.110 0.000 2.448 1144 G HA2 -0.245 3.689 3.960 -0.043 0.000 0.219 1144 G HA3 -0.245 3.689 3.960 -0.043 0.000 0.219 1144 G C 0.724 175.744 174.900 0.199 0.000 1.127 1144 G CA 0.525 45.735 45.100 0.183 0.000 0.766 1144 G HN 0.503 nan 8.290 nan 0.000 0.552 1145 E N 0.095 120.382 120.200 0.145 0.000 2.409 1145 E HA -0.015 4.310 4.350 -0.043 0.000 0.198 1145 E C 2.121 178.808 176.600 0.145 0.000 1.024 1145 E CA 0.361 56.849 56.400 0.146 0.000 0.861 1145 E CB -0.017 29.731 29.700 0.080 0.000 0.788 1145 E HN 0.484 nan 8.360 nan 0.000 0.521 1146 Q N -0.319 119.536 119.800 0.092 0.000 2.322 1146 Q HA 0.292 4.606 4.340 -0.043 0.000 0.203 1146 Q C -0.558 175.520 176.000 0.129 0.000 0.923 1146 Q CA -0.109 55.726 55.803 0.052 0.000 0.949 1146 Q CB 0.572 29.286 28.738 -0.039 0.000 1.039 1146 Q HN 0.157 nan 8.270 nan 0.000 0.496 1147 A N 0.063 122.976 122.820 0.155 0.000 2.515 1147 A HA 0.547 4.841 4.320 -0.043 0.000 0.298 1147 A C -2.137 175.504 177.584 0.095 0.000 1.059 1147 A CA -0.524 51.466 52.037 -0.078 0.000 0.698 1147 A CB 1.025 19.727 19.000 -0.497 0.000 1.289 1147 A HN 0.239 nan 8.150 nan 0.000 0.404 1148 Y N 3.244 123.337 120.300 -0.344 0.000 2.350 1148 Y HA 0.610 5.134 4.550 -0.043 0.000 0.338 1148 Y C -2.499 173.388 175.900 -0.021 0.000 0.961 1148 Y CA -2.453 55.545 58.100 -0.169 0.000 1.100 1148 Y CB 2.679 40.904 38.460 -0.392 0.000 1.179 1148 Y HN 0.459 nan 8.280 nan 0.000 0.454 1149 P HA 0.102 nan 4.420 nan 0.000 0.268 1149 P C -0.190 176.819 177.300 -0.484 0.000 1.541 1149 P CA 0.267 63.164 63.100 -0.339 0.000 1.093 1149 P CB 1.054 32.522 31.700 -0.386 0.000 1.551 1150 E N 1.887 121.940 120.200 -0.246 0.000 2.076 1150 E HA -0.069 4.256 4.350 -0.043 0.000 0.190 1150 E C -0.067 176.211 176.600 -0.537 0.000 0.979 1150 E CA 1.407 57.617 56.400 -0.317 0.000 0.807 1150 E CB -0.020 29.466 29.700 -0.357 0.000 0.761 1150 E HN 0.533 nan 8.360 nan 0.000 0.454 1151 Y N -0.482 119.829 120.300 0.019 0.000 2.425 1151 Y HA 0.370 4.894 4.550 -0.042 0.000 0.344 1151 Y C -0.403 175.528 175.900 0.051 0.000 0.969 1151 Y CA -1.072 57.060 58.100 0.053 0.000 1.052 1151 Y CB 1.573 40.111 38.460 0.130 0.000 1.215 1151 Y HN -0.142 nan 8.280 nan 0.000 0.451 1152 L N 4.943 126.263 121.223 0.162 0.000 2.287 1152 L HA 0.641 4.955 4.340 -0.043 0.000 0.287 1152 L C -1.246 175.686 176.870 0.104 0.000 1.022 1152 L CA -0.483 54.420 54.840 0.104 0.000 0.814 1152 L CB 0.385 42.465 42.059 0.034 0.000 1.217 1152 L HN 0.537 nan 8.230 nan 0.000 0.420 1153 I N 4.498 125.126 120.570 0.097 0.000 2.362 1153 I HA 0.372 4.516 4.170 -0.043 0.000 0.289 1153 I C -0.246 175.938 176.117 0.111 0.000 0.994 1153 I CA -0.290 61.037 61.300 0.044 0.000 1.158 1153 I CB 1.794 39.766 38.000 -0.046 0.000 1.315 1153 I HN 0.527 nan 8.210 nan 0.000 0.451 1154 T N 6.143 120.739 114.554 0.070 0.000 2.794 1154 T HA 0.634 4.959 4.350 -0.043 0.000 0.280 1154 T C -0.915 173.796 174.700 0.019 0.000 0.987 1154 T CA -0.439 61.673 62.100 0.021 0.000 0.993 1154 T CB 0.821 69.669 68.868 -0.034 0.000 0.939 1154 T HN 0.536 nan 8.240 nan 0.000 0.449 1155 Y N 0.334 120.509 120.300 -0.208 0.000 2.656 1155 Y HA 0.695 5.219 4.550 -0.044 0.000 0.334 1155 Y C -1.300 174.511 175.900 -0.148 0.000 1.179 1155 Y CA -1.496 56.483 58.100 -0.200 0.000 1.050 1155 Y CB 1.219 39.520 38.460 -0.265 0.000 1.308 1155 Y HN 0.430 nan 8.280 nan 0.000 0.456 1156 Q N 2.385 122.171 119.800 -0.024 0.000 2.348 1156 Q HA 0.632 4.946 4.340 -0.043 0.000 0.271 1156 Q C -0.658 175.465 176.000 0.206 0.000 1.067 1156 Q CA -1.283 54.510 55.803 -0.016 0.000 0.839 1156 Q CB 3.187 31.960 28.738 0.058 0.000 1.354 1156 Q HN 0.729 nan 8.270 nan 0.000 0.447 1157 I N -1.805 118.823 120.570 0.096 0.000 2.638 1157 I HA 0.349 4.494 4.170 -0.043 0.000 0.286 1157 I C -0.419 175.839 176.117 0.235 0.000 1.088 1157 I CA -0.396 60.918 61.300 0.023 0.000 1.397 1157 I CB 0.519 38.301 38.000 -0.363 0.000 1.414 1157 I HN 0.409 nan 8.210 nan 0.000 0.566 1158 M N 4.651 124.381 119.600 0.215 0.000 2.336 1158 M HA 0.400 4.855 4.480 -0.043 0.000 0.342 1158 M C 0.014 176.365 176.300 0.084 0.000 1.128 1158 M CA -0.546 54.847 55.300 0.156 0.000 1.016 1158 M CB 1.671 34.319 32.600 0.081 0.000 1.665 1158 M HN 0.610 nan 8.290 nan 0.000 0.445 1159 R N 3.666 123.937 120.500 -0.382 0.000 2.421 1159 R HA 0.220 4.535 4.340 -0.043 0.000 0.305 1159 R C -2.333 173.838 176.300 -0.214 0.000 1.039 1159 R CA -1.162 54.536 56.100 -0.670 0.000 1.003 1159 R CB 0.185 29.852 30.300 -1.054 0.000 0.959 1159 R HN 0.299 nan 8.270 nan 0.000 0.427 1160 P HA -0.015 nan 4.420 nan 0.000 0.267 1160 P C -0.660 176.599 177.300 -0.068 0.000 1.200 1160 P CA 0.117 63.190 63.100 -0.045 0.000 0.772 1160 P CB 0.643 32.336 31.700 -0.013 0.000 0.855 1161 E N 0.000 120.170 120.200 -0.050 0.000 2.725 1161 E HA 0.000 4.324 4.350 -0.043 0.000 0.291 1161 E CA 0.000 56.372 56.400 -0.047 0.000 0.976 1161 E CB 0.000 29.679 29.700 -0.036 0.000 0.812 1161 E HN 0.000 nan 8.360 nan 0.000 0.440