REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3p0q_1_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 -0.000 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 0.084 0.000 0.502 953 T N 1.662 116.283 114.554 0.112 0.000 2.856 953 T HA 0.628 4.978 4.350 -0.000 0.000 0.292 953 T C -0.111 174.613 174.700 0.041 0.000 0.980 953 T CA 0.348 62.469 62.100 0.036 0.000 1.091 953 T CB 1.715 70.521 68.868 -0.103 0.000 0.936 953 T HN 0.122 nan 8.240 nan 0.000 0.503 954 I N 3.276 123.849 120.570 0.006 0.000 2.509 954 I HA 0.422 4.592 4.170 -0.000 0.000 0.293 954 I C -0.727 175.379 176.117 -0.018 0.000 1.020 954 I CA -0.853 60.452 61.300 0.009 0.000 1.088 954 I CB 1.686 39.692 38.000 0.009 0.000 1.267 954 I HN 0.329 nan 8.210 nan 0.000 0.430 955 L N 6.732 127.951 121.223 -0.006 0.000 2.305 955 L HA 0.535 4.875 4.340 -0.000 0.000 0.284 955 L C -0.812 176.065 176.870 0.011 0.000 1.013 955 L CA -0.703 54.131 54.840 -0.009 0.000 0.819 955 L CB 1.502 43.558 42.059 -0.005 0.000 1.227 955 L HN 0.341 nan 8.230 nan 0.000 0.417 956 I N 2.167 122.745 120.570 0.013 0.000 2.362 956 I HA 0.247 4.417 4.170 -0.000 0.000 0.289 956 I C -0.274 175.878 176.117 0.057 0.000 0.994 956 I CA -0.617 60.700 61.300 0.028 0.000 1.158 956 I CB 1.449 39.459 38.000 0.016 0.000 1.315 956 I HN 0.486 nan 8.210 nan 0.000 0.451 957 D N 6.230 126.669 120.400 0.065 0.000 2.458 957 D HA 0.247 4.886 4.640 -0.000 0.000 0.243 957 D C 0.117 176.486 176.300 0.116 0.000 1.146 957 D CA 0.247 54.305 54.000 0.095 0.000 0.877 957 D CB 0.884 41.731 40.800 0.079 0.000 1.176 957 D HN 0.286 nan 8.370 nan 0.000 0.461 958 L N 1.483 122.819 121.223 0.188 0.000 2.334 958 L HA 0.237 4.577 4.340 -0.000 0.000 0.277 958 L C 0.839 177.814 176.870 0.175 0.000 1.075 958 L CA -0.663 54.309 54.840 0.220 0.000 0.804 958 L CB 1.447 43.707 42.059 0.334 0.000 1.174 958 L HN 0.305 nan 8.230 nan 0.000 0.438 959 S N 2.980 118.708 115.700 0.046 0.000 2.564 959 S HA 0.214 4.684 4.470 -0.000 0.000 0.278 959 S C -1.589 172.774 174.600 -0.396 0.000 1.333 959 S CA -1.150 56.979 58.200 -0.119 0.000 1.048 959 S CB 1.045 64.197 63.200 -0.080 0.000 0.900 959 S HN 0.383 nan 8.310 nan 0.000 0.505 960 P HA -0.046 nan 4.420 nan 0.000 0.221 960 P C 0.354 177.362 177.300 -0.487 0.000 1.145 960 P CA 0.984 63.349 63.100 -1.224 0.000 0.795 960 P CB 0.056 31.260 31.700 -0.827 0.000 0.775 961 D N -1.353 118.889 120.400 -0.263 0.000 2.349 961 D HA -0.034 4.605 4.640 -0.000 0.000 0.215 961 D C 0.427 176.697 176.300 -0.050 0.000 1.016 961 D CA 0.574 54.504 54.000 -0.117 0.000 0.870 961 D CB -0.164 40.585 40.800 -0.085 0.000 0.917 961 D HN 0.189 nan 8.370 nan 0.000 0.524 962 D N 1.116 121.497 120.400 -0.033 0.000 2.351 962 D HA 0.025 4.665 4.640 -0.000 0.000 0.251 962 D C 1.095 177.450 176.300 0.091 0.000 1.137 962 D CA -0.115 53.911 54.000 0.044 0.000 0.879 962 D CB 1.243 42.092 40.800 0.080 0.000 1.181 962 D HN -0.183 nan 8.370 nan 0.000 0.448 963 K N 2.268 122.712 120.400 0.073 0.000 2.113 963 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 963 K C 1.649 178.309 176.600 0.099 0.000 1.047 963 K CA 1.212 57.546 56.287 0.078 0.000 0.928 963 K CB 0.147 32.680 32.500 0.056 0.000 0.716 963 K HN 0.539 nan 8.250 nan 0.000 0.446 964 E N 0.086 120.353 120.200 0.113 0.000 2.051 964 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 964 E C 1.815 178.476 176.600 0.102 0.000 0.991 964 E CA 1.051 57.519 56.400 0.113 0.000 0.799 964 E CB -0.098 29.694 29.700 0.153 0.000 0.748 964 E HN 0.252 nan 8.360 nan 0.000 0.449 965 F N 1.768 121.719 119.950 0.001 0.000 2.095 965 F HA -0.234 4.294 4.527 0.003 0.000 0.298 965 F C 2.238 178.012 175.800 -0.044 0.000 1.104 965 F CA 1.962 59.949 58.000 -0.022 0.000 1.232 965 F CB -0.281 38.721 39.000 0.002 0.000 0.987 965 F HN 0.032 nan 8.300 nan 0.000 0.475 966 Q N -0.771 119.236 119.800 0.345 0.000 2.135 966 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 966 Q C 2.487 178.517 176.000 0.050 0.000 0.981 966 Q CA 1.786 57.717 55.803 0.214 0.000 0.856 966 Q CB -0.475 28.358 28.738 0.159 0.000 0.902 966 Q HN 0.451 nan 8.270 nan 0.000 0.425 967 S N -0.249 115.461 115.700 0.016 0.000 2.368 967 S HA -0.105 4.365 4.470 -0.000 0.000 0.224 967 S C 1.974 176.509 174.600 -0.109 0.000 1.029 967 S CA 0.922 59.110 58.200 -0.020 0.000 0.988 967 S CB -0.075 63.130 63.200 0.008 0.000 0.838 967 S HN 0.208 nan 8.310 nan 0.000 0.462 968 V N 1.824 121.607 119.914 -0.218 0.000 2.307 968 V HA -0.127 3.993 4.120 -0.000 0.000 0.245 968 V C 2.544 178.419 176.094 -0.365 0.000 1.045 968 V CA 2.231 64.295 62.300 -0.392 0.000 1.024 968 V CB -0.871 30.607 31.823 -0.575 0.000 0.651 968 V HN 0.639 nan 8.190 nan 0.000 0.449 969 E N 0.391 120.385 120.200 -0.344 0.000 2.070 969 E HA -0.330 4.020 4.350 -0.000 0.000 0.197 969 E C 2.141 178.670 176.600 -0.118 0.000 1.004 969 E CA 1.914 58.164 56.400 -0.250 0.000 0.805 969 E CB -0.140 29.465 29.700 -0.158 0.000 0.744 969 E HN 0.602 nan 8.360 nan 0.000 0.451 970 E N 0.565 120.722 120.200 -0.071 0.000 2.150 970 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 970 E C 1.812 178.399 176.600 -0.022 0.000 0.985 970 E CA 1.465 57.852 56.400 -0.021 0.000 0.814 970 E CB -0.146 29.556 29.700 0.004 0.000 0.752 970 E HN 0.257 nan 8.360 nan 0.000 0.466 971 E N -0.362 119.800 120.200 -0.063 0.000 2.077 971 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 971 E C 1.925 178.550 176.600 0.041 0.000 0.989 971 E CA 1.411 57.798 56.400 -0.021 0.000 0.800 971 E CB -0.281 29.319 29.700 -0.166 0.000 0.746 971 E HN 0.339 nan 8.360 nan 0.000 0.452 972 M N -0.033 119.521 119.600 -0.077 0.000 2.067 972 M HA -0.189 4.291 4.480 -0.000 0.000 0.260 972 M C 1.940 178.260 176.300 0.032 0.000 1.069 972 M CA 1.654 56.832 55.300 -0.203 0.000 1.117 972 M CB -0.082 32.297 32.600 -0.369 0.000 1.334 972 M HN 0.018 nan 8.290 nan 0.000 0.407 973 Q N -0.488 119.354 119.800 0.070 0.000 2.119 973 Q HA -0.093 4.247 4.340 -0.000 0.000 0.201 973 Q C 2.226 178.250 176.000 0.041 0.000 0.972 973 Q CA 1.916 57.776 55.803 0.096 0.000 0.847 973 Q CB -0.743 28.032 28.738 0.061 0.000 0.903 973 Q HN 0.762 nan 8.270 nan 0.000 0.433 974 S N 0.044 115.767 115.700 0.038 0.000 2.522 974 S HA -0.040 4.430 4.470 -0.000 0.000 0.227 974 S C 1.646 176.274 174.600 0.046 0.000 0.986 974 S CA 1.068 59.289 58.200 0.035 0.000 0.929 974 S CB -0.276 62.947 63.200 0.039 0.000 0.769 974 S HN 0.395 nan 8.310 nan 0.000 0.529 975 T N -0.563 114.029 114.554 0.064 0.000 3.176 975 T HA 0.437 4.786 4.350 -0.000 0.000 0.263 975 T C 0.142 174.880 174.700 0.063 0.000 1.021 975 T CA -0.465 61.685 62.100 0.084 0.000 0.905 975 T CB -0.203 68.762 68.868 0.163 0.000 1.057 975 T HN 0.103 nan 8.240 nan 0.000 0.558 976 V N 3.342 123.274 119.914 0.031 0.000 2.614 976 V HA 0.484 4.604 4.120 -0.000 0.000 0.291 976 V C 0.559 176.617 176.094 -0.061 0.000 1.049 976 V CA -0.528 61.766 62.300 -0.009 0.000 1.038 976 V CB 0.285 32.035 31.823 -0.123 0.000 0.980 976 V HN 0.748 nan 8.190 nan 0.000 0.481 977 R N 2.937 123.382 120.500 -0.091 0.000 2.869 977 R HA 0.666 5.005 4.340 -0.000 0.000 0.263 977 R C -0.833 175.308 176.300 -0.264 0.000 1.066 977 R CA -1.031 54.963 56.100 -0.177 0.000 0.960 977 R CB 1.713 31.900 30.300 -0.189 0.000 1.221 977 R HN 0.535 nan 8.270 nan 0.000 0.474 978 E N 1.053 121.102 120.200 -0.251 0.000 2.366 978 E HA 0.148 4.498 4.350 -0.000 0.000 0.266 978 E C -0.630 175.765 176.600 -0.342 0.000 1.051 978 E CA -0.266 56.005 56.400 -0.214 0.000 0.884 978 E CB 0.677 30.297 29.700 -0.133 0.000 1.006 978 E HN 0.335 nan 8.360 nan 0.000 0.417 979 H N 1.526 120.556 119.070 -0.067 0.000 2.569 979 H HA 0.238 4.793 4.556 -0.000 0.000 0.357 979 H C 0.516 175.840 175.328 -0.007 0.000 1.153 979 H CA -0.534 55.502 56.048 -0.020 0.000 1.193 979 H CB 1.566 31.323 29.762 -0.008 0.000 1.602 979 H HN 0.437 nan 8.280 nan 0.000 0.523 980 R N 0.443 121.003 120.500 0.099 0.000 2.280 980 R HA -0.090 4.250 4.340 -0.000 0.000 0.207 980 R C 0.588 176.925 176.300 0.061 0.000 1.043 980 R CA 1.133 57.268 56.100 0.058 0.000 1.006 980 R CB 0.082 30.412 30.300 0.050 0.000 0.885 980 R HN 0.570 nan 8.270 nan 0.000 0.467 981 D N -0.593 119.862 120.400 0.091 0.000 2.328 981 D HA 0.025 4.665 4.640 -0.000 0.000 0.226 981 D C 1.056 177.408 176.300 0.086 0.000 1.066 981 D CA 0.559 54.602 54.000 0.071 0.000 0.861 981 D CB -0.013 40.839 40.800 0.086 0.000 0.912 981 D HN 0.173 nan 8.370 nan 0.000 0.521 982 G N -0.258 108.587 108.800 0.075 0.000 2.187 982 G HA2 -0.166 3.793 3.960 -0.000 0.000 0.261 982 G HA3 -0.166 3.793 3.960 -0.000 0.000 0.261 982 G C 1.159 176.104 174.900 0.074 0.000 1.000 982 G CA 0.528 45.665 45.100 0.062 0.000 0.718 982 G HN 1.434 nan 8.290 nan 0.000 0.519 983 G N -1.886 106.967 108.800 0.089 0.000 2.176 983 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.232 983 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.232 983 G C 0.700 175.645 174.900 0.074 0.000 0.986 983 G CA 1.430 46.577 45.100 0.078 0.000 0.643 983 G HN 1.566 nan 8.290 nan 0.000 0.522 984 H N 0.725 119.796 119.070 0.002 0.000 2.289 984 H HA 0.085 4.641 4.556 0.000 0.000 0.296 984 H C 2.743 178.049 175.328 -0.037 0.000 1.091 984 H CA 3.563 59.601 56.048 -0.015 0.000 1.274 984 H CB -0.117 29.634 29.762 -0.018 0.000 1.364 984 H HN 0.652 nan 8.280 nan 0.000 0.490 985 A N -0.945 121.879 122.820 0.006 0.000 1.874 985 A HA 0.117 4.437 4.320 -0.000 0.000 0.214 985 A C 2.511 180.032 177.584 -0.105 0.000 1.189 985 A CA 1.156 53.136 52.037 -0.095 0.000 0.615 985 A CB -0.797 18.122 19.000 -0.135 0.000 0.830 985 A HN 0.571 nan 8.150 nan 0.000 0.443 986 G N -1.916 106.851 108.800 -0.056 0.000 2.921 986 G HA2 0.468 4.427 3.960 -0.000 0.000 0.213 986 G HA3 0.468 4.427 3.960 -0.000 0.000 0.213 986 G C 0.821 175.801 174.900 0.133 0.000 1.143 986 G CA 0.646 45.764 45.100 0.029 0.000 0.764 986 G HN 1.680 nan 8.290 nan 0.000 0.542 987 G N -0.419 108.444 108.800 0.104 0.000 2.661 987 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.685 987 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.685 987 G C -0.637 174.438 174.900 0.293 0.000 1.298 987 G CA -0.606 44.576 45.100 0.136 0.000 0.855 987 G HN 0.474 nan 8.290 nan 0.000 0.560 988 I N 1.328 122.065 120.570 0.278 0.000 2.312 988 I HA 0.684 4.854 4.170 -0.000 0.000 0.290 988 I C 0.270 176.660 176.117 0.454 0.000 1.008 988 I CA -0.374 61.081 61.300 0.258 0.000 1.226 988 I CB 0.448 38.570 38.000 0.204 0.000 1.371 988 I HN 0.706 nan 8.210 nan 0.000 0.468 989 F N 4.201 124.207 119.950 0.094 0.000 2.744 989 F HA 0.456 4.983 4.527 -0.000 0.000 0.311 989 F C -0.551 175.222 175.800 -0.044 0.000 1.144 989 F CA -0.987 57.042 58.000 0.049 0.000 0.938 989 F CB 0.832 39.867 39.000 0.058 0.000 1.292 989 F HN 0.134 nan 8.300 nan 0.000 0.444 990 N N 0.553 119.244 118.700 -0.014 0.000 2.227 990 N HA 0.163 4.903 4.740 -0.000 0.000 0.196 990 N C -0.588 174.874 175.510 -0.081 0.000 1.142 990 N CA 0.109 53.086 53.050 -0.122 0.000 0.887 990 N CB 0.654 39.099 38.487 -0.071 0.000 1.022 990 N HN 0.791 nan 8.380 nan 0.000 0.500 991 R N -1.170 119.339 120.500 0.015 0.000 2.728 991 R HA 0.361 4.701 4.340 -0.000 0.000 0.274 991 R C -1.711 174.483 176.300 -0.177 0.000 1.030 991 R CA -0.701 55.319 56.100 -0.133 0.000 0.876 991 R CB 0.641 30.919 30.300 -0.035 0.000 1.259 991 R HN -0.236 nan 8.270 nan 0.000 0.468 992 Y N -0.191 120.154 120.300 0.075 0.000 2.528 992 Y HA 0.395 4.944 4.550 -0.001 0.000 0.335 992 Y C 0.039 175.963 175.900 0.039 0.000 1.093 992 Y CA -1.161 56.954 58.100 0.024 0.000 1.134 992 Y CB 1.427 39.838 38.460 -0.082 0.000 1.253 992 Y HN 0.614 nan 8.280 nan 0.000 0.478 993 N N 1.965 120.808 118.700 0.238 0.000 2.462 993 N HA 0.222 4.962 4.740 -0.000 0.000 0.242 993 N C -1.383 174.212 175.510 0.141 0.000 1.010 993 N CA -0.245 52.895 53.050 0.150 0.000 0.939 993 N CB 0.158 38.708 38.487 0.104 0.000 1.127 993 N HN 0.438 nan 8.380 nan 0.000 0.509 994 I N 4.954 125.594 120.570 0.116 0.000 2.452 994 I HA 0.042 4.212 4.170 -0.000 0.000 0.287 994 I C 1.366 177.540 176.117 0.095 0.000 1.079 994 I CA 0.048 61.389 61.300 0.068 0.000 1.387 994 I CB 0.715 38.709 38.000 -0.009 0.000 1.404 994 I HN 0.584 nan 8.210 nan 0.000 0.522 995 L N 5.191 126.434 121.223 0.033 0.000 2.357 995 L HA 0.196 4.536 4.340 -0.000 0.000 0.211 995 L C 0.893 177.811 176.870 0.080 0.000 1.075 995 L CA 0.557 55.398 54.840 0.002 0.000 0.830 995 L CB 0.104 42.054 42.059 -0.182 0.000 0.996 995 L HN 0.568 nan 8.230 nan 0.000 0.467 996 K N 0.340 120.794 120.400 0.089 0.000 2.572 996 K HA 0.471 4.791 4.320 -0.000 0.000 0.263 996 K C -1.888 174.758 176.600 0.077 0.000 0.932 996 K CA -0.498 55.875 56.287 0.143 0.000 0.838 996 K CB 2.297 34.849 32.500 0.087 0.000 1.366 996 K HN -0.126 nan 8.250 nan 0.000 0.425 997 I N 3.425 124.070 120.570 0.125 0.000 2.447 997 I HA 0.271 4.441 4.170 -0.000 0.000 0.287 997 I C -0.848 175.357 176.117 0.146 0.000 1.023 997 I CA -0.672 60.645 61.300 0.029 0.000 1.083 997 I CB 2.152 40.003 38.000 -0.249 0.000 1.245 997 I HN 0.461 nan 8.210 nan 0.000 0.434 998 Q N 5.094 124.975 119.800 0.135 0.000 2.337 998 Q HA 0.430 4.770 4.340 -0.000 0.000 0.266 998 Q C -0.786 175.288 176.000 0.124 0.000 1.023 998 Q CA -0.958 54.917 55.803 0.121 0.000 0.829 998 Q CB 3.092 31.872 28.738 0.069 0.000 1.306 998 Q HN 0.378 nan 8.270 nan 0.000 0.449 999 K N 1.571 122.018 120.400 0.079 0.000 2.339 999 K HA 0.257 4.577 4.320 -0.000 0.000 0.286 999 K C -0.987 175.562 176.600 -0.085 0.000 1.050 999 K CA -0.215 56.038 56.287 -0.056 0.000 0.956 999 K CB 0.672 33.136 32.500 -0.059 0.000 0.990 999 K HN 0.344 nan 8.250 nan 0.000 0.475 1000 V N 4.887 124.712 119.914 -0.148 0.000 2.370 1000 V HA 0.235 4.355 4.120 -0.000 0.000 0.279 1000 V C -0.437 175.612 176.094 -0.076 0.000 1.029 1000 V CA -0.788 61.426 62.300 -0.143 0.000 0.870 1000 V CB 1.079 32.757 31.823 -0.242 0.000 0.984 1000 V HN 0.850 nan 8.190 nan 0.000 0.451 1001 C N 5.027 124.306 119.300 -0.036 0.000 2.364 1001 C HA 0.612 5.072 4.460 -0.000 0.000 0.324 1001 C C -0.040 174.991 174.990 0.068 0.000 1.234 1001 C CA -0.809 58.226 59.018 0.029 0.000 1.417 1001 C CB 0.633 28.357 27.740 -0.027 0.000 2.101 1001 C HN 0.898 nan 8.230 nan 0.000 0.466 1002 N N 2.457 121.268 118.700 0.186 0.000 2.599 1002 N HA 0.122 4.862 4.740 -0.000 0.000 0.283 1002 N C 0.356 176.016 175.510 0.251 0.000 1.160 1002 N CA -0.273 52.884 53.050 0.178 0.000 0.869 1002 N CB 1.118 39.695 38.487 0.150 0.000 1.448 1002 N HN 0.790 nan 8.380 nan 0.000 0.535 1003 K N 2.983 123.481 120.400 0.164 0.000 2.026 1003 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 1003 K C 1.536 178.261 176.600 0.208 0.000 1.048 1003 K CA 1.222 57.615 56.287 0.176 0.000 0.929 1003 K CB 0.147 32.710 32.500 0.104 0.000 0.713 1003 K HN 0.490 nan 8.250 nan 0.000 0.439 1004 K N 0.797 121.291 120.400 0.158 0.000 2.057 1004 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 1004 K C 2.169 178.873 176.600 0.174 0.000 1.049 1004 K CA 1.296 57.662 56.287 0.132 0.000 0.931 1004 K CB -0.078 32.480 32.500 0.096 0.000 0.714 1004 K HN 0.186 nan 8.250 nan 0.000 0.440 1005 L N -0.172 121.200 121.223 0.250 0.000 2.156 1005 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 1005 L C 2.488 179.619 176.870 0.436 0.000 1.095 1005 L CA 0.864 55.899 54.840 0.326 0.000 0.770 1005 L CB -0.564 41.691 42.059 0.327 0.000 0.914 1005 L HN 0.486 nan 8.230 nan 0.000 0.439 1006 W N 1.851 123.272 121.300 0.202 0.000 2.355 1006 W HA -0.190 4.471 4.660 0.001 0.000 0.309 1006 W C 2.061 178.591 176.519 0.018 0.000 1.206 1006 W CA 1.566 58.852 57.345 -0.098 0.000 1.284 1006 W CB 0.061 29.365 29.460 -0.260 0.000 1.145 1006 W HN 0.216 nan 8.180 nan 0.000 0.502 1007 E N 0.040 120.254 120.200 0.022 0.000 2.077 1007 E HA -0.282 4.068 4.350 -0.000 0.000 0.193 1007 E C 2.237 178.781 176.600 -0.093 0.000 0.989 1007 E CA 1.360 57.711 56.400 -0.082 0.000 0.800 1007 E CB -0.441 29.270 29.700 0.017 0.000 0.746 1007 E HN 0.227 nan 8.360 nan 0.000 0.452 1008 R N 0.085 120.582 120.500 -0.004 0.000 2.083 1008 R HA -0.220 4.120 4.340 -0.000 0.000 0.237 1008 R C 2.321 178.620 176.300 -0.002 0.000 1.137 1008 R CA 1.620 57.732 56.100 0.019 0.000 0.951 1008 R CB -0.357 29.994 30.300 0.085 0.000 0.851 1008 R HN 0.248 nan 8.270 nan 0.000 0.434 1009 Y N 1.132 121.350 120.300 -0.137 0.000 2.114 1009 Y HA -0.251 4.299 4.550 0.000 0.000 0.284 1009 Y C 2.513 178.171 175.900 -0.404 0.000 1.143 1009 Y CA 2.454 60.409 58.100 -0.242 0.000 1.135 1009 Y CB -0.463 37.839 38.460 -0.265 0.000 0.980 1009 Y HN 0.265 nan 8.280 nan 0.000 0.499 1010 T N -2.777 111.365 114.554 -0.687 0.000 2.915 1010 T HA -0.235 4.115 4.350 -0.000 0.000 0.269 1010 T C 1.640 176.098 174.700 -0.403 0.000 1.071 1010 T CA 1.702 63.395 62.100 -0.678 0.000 1.132 1010 T CB -0.828 67.651 68.868 -0.648 0.000 0.878 1010 T HN 0.636 nan 8.240 nan 0.000 0.479 1011 H N 1.375 120.235 119.070 -0.351 0.000 2.357 1011 H HA 0.127 4.683 4.556 -0.000 0.000 0.301 1011 H C 2.545 177.719 175.328 -0.256 0.000 1.082 1011 H CA 1.647 57.550 56.048 -0.241 0.000 1.342 1011 H CB -0.147 29.518 29.762 -0.161 0.000 1.389 1011 H HN 0.214 nan 8.280 nan 0.000 0.511 1012 R N 0.849 121.210 120.500 -0.231 0.000 2.092 1012 R HA -0.034 4.306 4.340 -0.000 0.000 0.231 1012 R C 2.497 178.545 176.300 -0.419 0.000 1.119 1012 R CA 1.615 57.543 56.100 -0.287 0.000 0.970 1012 R CB -0.470 29.714 30.300 -0.192 0.000 0.864 1012 R HN 0.354 nan 8.270 nan 0.000 0.440 1013 R N 0.292 120.447 120.500 -0.576 0.000 2.081 1013 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 1013 R C 2.074 178.124 176.300 -0.418 0.000 1.131 1013 R CA 1.950 57.703 56.100 -0.577 0.000 0.960 1013 R CB -0.211 29.644 30.300 -0.741 0.000 0.856 1013 R HN 0.173 nan 8.270 nan 0.000 0.436 1014 K N 0.501 120.670 120.400 -0.385 0.000 2.057 1014 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 1014 K C 1.770 178.185 176.600 -0.309 0.000 1.049 1014 K CA 1.875 57.977 56.287 -0.309 0.000 0.931 1014 K CB 0.031 32.361 32.500 -0.283 0.000 0.714 1014 K HN 0.301 nan 8.250 nan 0.000 0.440 1015 E N -0.023 119.960 120.200 -0.361 0.000 2.077 1015 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 1015 E C 2.001 178.430 176.600 -0.285 0.000 0.989 1015 E CA 1.434 57.654 56.400 -0.300 0.000 0.800 1015 E CB 0.037 29.565 29.700 -0.288 0.000 0.746 1015 E HN 0.097 nan 8.360 nan 0.000 0.452 1016 V N 0.747 120.442 119.914 -0.364 0.000 2.307 1016 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 1016 V C 2.429 178.242 176.094 -0.469 0.000 1.045 1016 V CA 1.839 63.811 62.300 -0.547 0.000 1.024 1016 V CB -0.414 31.038 31.823 -0.619 0.000 0.651 1016 V HN 0.258 nan 8.190 nan 0.000 0.449 1017 S N -0.539 114.949 115.700 -0.353 0.000 2.370 1017 S HA -0.262 4.208 4.470 -0.000 0.000 0.226 1017 S C 1.965 176.442 174.600 -0.204 0.000 1.033 1017 S CA 2.102 60.148 58.200 -0.256 0.000 1.011 1017 S CB -0.238 62.835 63.200 -0.212 0.000 0.852 1017 S HN 0.720 nan 8.310 nan 0.000 0.457 1018 E N 0.281 120.359 120.200 -0.204 0.000 2.072 1018 E HA -0.124 4.225 4.350 -0.000 0.000 0.191 1018 E C 2.193 178.665 176.600 -0.213 0.000 0.985 1018 E CA 1.248 57.547 56.400 -0.168 0.000 0.801 1018 E CB -0.141 29.472 29.700 -0.145 0.000 0.750 1018 E HN 0.645 nan 8.360 nan 0.000 0.452 1019 E N 0.592 120.662 120.200 -0.216 0.000 2.153 1019 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 1019 E C 1.169 177.551 176.600 -0.363 0.000 0.988 1019 E CA 0.653 56.932 56.400 -0.201 0.000 0.811 1019 E CB 0.006 29.703 29.700 -0.005 0.000 0.746 1019 E HN 0.012 nan 8.360 nan 0.000 0.466 1020 N N -0.028 118.489 118.700 -0.304 0.000 2.376 1020 N HA -0.043 4.697 4.740 -0.000 0.000 0.249 1020 N C -1.118 174.278 175.510 -0.190 0.000 1.140 1020 N CA 0.017 52.927 53.050 -0.234 0.000 0.870 1020 N CB -0.171 38.273 38.487 -0.073 0.000 1.124 1020 N HN 0.121 nan 8.380 nan 0.000 0.505 1021 H N 0.346 119.423 119.070 0.012 0.000 2.756 1021 H HA -0.182 4.374 4.556 -0.000 0.000 0.315 1021 H C -0.395 174.942 175.328 0.015 0.000 1.210 1021 H CA 0.836 56.889 56.048 0.008 0.000 1.150 1021 H CB -2.030 27.738 29.762 0.010 0.000 1.463 1021 H HN 0.396 nan 8.280 nan 0.000 0.427 1022 N N -0.621 118.091 118.700 0.019 0.000 2.758 1022 N HA -0.220 4.520 4.740 -0.000 0.000 0.248 1022 N C -0.475 175.084 175.510 0.082 0.000 1.076 1022 N CA 1.451 54.511 53.050 0.016 0.000 0.696 1022 N CB -1.355 37.143 38.487 0.019 0.000 0.979 1022 N HN 0.798 nan 8.380 nan 0.000 0.550 1023 H N -0.973 118.057 119.070 -0.067 0.000 3.177 1023 H HA 0.647 5.202 4.556 -0.000 0.000 0.314 1023 H C 0.657 175.920 175.328 -0.108 0.000 1.059 1023 H CA 0.138 56.149 56.048 -0.063 0.000 1.515 1023 H CB 0.656 30.404 29.762 -0.023 0.000 1.672 1023 H HN 0.103 nan 8.280 nan 0.000 0.514 1024 A N 3.808 126.451 122.820 -0.296 0.000 2.015 1024 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 1024 A C 1.135 178.406 177.584 -0.522 0.000 1.163 1024 A CA 1.000 52.812 52.037 -0.376 0.000 0.646 1024 A CB -0.406 18.436 19.000 -0.263 0.000 0.806 1024 A HN 0.873 nan 8.150 nan 0.000 0.448 1025 N N -0.376 117.825 118.700 -0.831 0.000 2.727 1025 N HA -0.173 4.567 4.740 -0.000 0.000 0.251 1025 N C -0.264 175.054 175.510 -0.319 0.000 1.040 1025 N CA 1.110 53.761 53.050 -0.665 0.000 0.712 1025 N CB -1.505 36.634 38.487 -0.580 0.000 0.912 1025 N HN 0.812 nan 8.380 nan 0.000 0.545 1026 E N 0.840 120.904 120.200 -0.227 0.000 2.249 1026 E HA 0.338 4.688 4.350 -0.000 0.000 0.280 1026 E C -0.254 176.244 176.600 -0.171 0.000 1.016 1026 E CA -0.519 55.778 56.400 -0.173 0.000 0.830 1026 E CB 0.567 30.211 29.700 -0.093 0.000 1.081 1026 E HN 0.168 nan 8.360 nan 0.000 0.395 1027 R N 3.285 123.642 120.500 -0.237 0.000 2.912 1027 R HA 0.483 4.823 4.340 -0.000 0.000 0.262 1027 R C -0.518 175.594 176.300 -0.314 0.000 1.057 1027 R CA -1.068 54.873 56.100 -0.266 0.000 0.981 1027 R CB 1.250 31.322 30.300 -0.381 0.000 1.201 1027 R HN 0.627 nan 8.270 nan 0.000 0.484 1028 M N 2.499 121.900 119.600 -0.332 0.000 2.167 1028 M HA 0.501 4.981 4.480 -0.000 0.000 0.333 1028 M C -0.737 175.267 176.300 -0.494 0.000 1.030 1028 M CA -0.351 54.591 55.300 -0.596 0.000 0.963 1028 M CB 0.771 32.906 32.600 -0.775 0.000 1.589 1028 M HN 0.376 nan 8.290 nan 0.000 0.431 1029 L N 2.578 123.517 121.223 -0.474 0.000 2.409 1029 L HA 0.615 4.954 4.340 -0.000 0.000 0.262 1029 L C -0.823 176.090 176.870 0.071 0.000 0.992 1029 L CA -0.751 54.021 54.840 -0.113 0.000 0.817 1029 L CB 2.334 44.384 42.059 -0.016 0.000 1.350 1029 L HN 0.388 nan 8.230 nan 0.000 0.411 1030 F N 0.164 120.420 119.950 0.510 0.000 2.418 1030 F HA 0.337 4.864 4.527 -0.001 0.000 0.341 1030 F C 0.265 176.358 175.800 0.489 0.000 1.120 1030 F CA 0.033 58.313 58.000 0.467 0.000 1.232 1030 F CB 0.400 39.568 39.000 0.280 0.000 1.175 1030 F HN 0.383 nan 8.300 nan 0.000 0.569 1031 H N 0.101 119.467 119.070 0.493 0.000 2.782 1031 H HA 0.598 5.153 4.556 -0.000 0.000 0.347 1031 H C -0.543 174.897 175.328 0.187 0.000 1.038 1031 H CA -0.686 55.510 56.048 0.247 0.000 1.255 1031 H CB 1.461 31.364 29.762 0.235 0.000 1.623 1031 H HN 0.746 nan 8.280 nan 0.000 0.525 1032 G N 2.436 111.031 108.800 -0.342 0.000 2.470 1032 G HA2 0.499 4.459 3.960 -0.000 0.000 0.320 1032 G HA3 0.499 4.459 3.960 -0.000 0.000 0.320 1032 G C -1.299 173.399 174.900 -0.337 0.000 1.245 1032 G CA -0.376 44.610 45.100 -0.191 0.000 0.935 1032 G HN 0.646 nan 8.290 nan 0.000 0.476 1033 S N 2.236 117.829 115.700 -0.178 0.000 2.558 1033 S HA 0.606 5.075 4.470 -0.000 0.000 0.277 1033 S C -2.410 172.046 174.600 -0.240 0.000 1.143 1033 S CA -0.863 57.226 58.200 -0.184 0.000 0.865 1033 S CB 2.346 65.562 63.200 0.028 0.000 1.102 1033 S HN 0.244 nan 8.310 nan 0.000 0.454 1034 P HA 0.168 nan 4.420 nan 0.000 0.242 1034 P C 0.238 177.318 177.300 -0.368 0.000 1.197 1034 P CA 0.559 63.391 63.100 -0.448 0.000 0.765 1034 P CB -0.316 31.046 31.700 -0.563 0.000 0.936 1035 F N -0.743 119.239 119.950 0.054 0.000 2.684 1035 F HA 0.091 4.618 4.527 -0.000 0.000 0.298 1035 F C 2.011 177.773 175.800 -0.064 0.000 1.120 1035 F CA -0.695 57.327 58.000 0.038 0.000 1.332 1035 F CB -1.296 37.783 39.000 0.132 0.000 0.986 1035 F HN -0.251 nan 8.300 nan 0.000 0.524 1036 V N -1.232 118.714 119.914 0.053 0.000 2.392 1036 V HA -0.317 3.803 4.120 -0.000 0.000 0.249 1036 V C 2.246 178.319 176.094 -0.036 0.000 1.059 1036 V CA 2.462 64.752 62.300 -0.017 0.000 1.051 1036 V CB -0.866 30.958 31.823 0.002 0.000 0.658 1036 V HN 0.411 nan 8.190 nan 0.000 0.455 1037 N N 1.584 120.308 118.700 0.040 0.000 2.142 1037 N HA -0.075 4.665 4.740 -0.000 0.000 0.186 1037 N C 1.788 177.377 175.510 0.132 0.000 1.023 1037 N CA 1.852 54.957 53.050 0.091 0.000 0.852 1037 N CB -0.473 38.092 38.487 0.129 0.000 0.998 1037 N HN 0.580 nan 8.380 nan 0.000 0.424 1038 A N 0.389 123.273 122.820 0.107 0.000 1.898 1038 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 1038 A C 2.285 179.842 177.584 -0.045 0.000 1.181 1038 A CA 1.069 53.164 52.037 0.096 0.000 0.620 1038 A CB -0.746 18.349 19.000 0.158 0.000 0.819 1038 A HN 0.392 nan 8.150 nan 0.000 0.442 1039 I N 0.573 120.980 120.570 -0.271 0.000 2.179 1039 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 1039 I C 2.444 178.313 176.117 -0.414 0.000 1.088 1039 I CA 1.785 62.755 61.300 -0.550 0.000 1.357 1039 I CB -0.390 37.077 38.000 -0.890 0.000 1.051 1039 I HN 0.570 nan 8.210 nan 0.000 0.409 1040 I N -1.928 118.435 120.570 -0.344 0.000 2.493 1040 I HA -0.231 3.939 4.170 -0.000 0.000 0.254 1040 I C 2.309 178.184 176.117 -0.403 0.000 1.160 1040 I CA 1.674 62.737 61.300 -0.395 0.000 1.445 1040 I CB -0.693 37.064 38.000 -0.406 0.000 1.086 1040 I HN 0.274 nan 8.210 nan 0.000 0.433 1041 H N 1.677 120.688 119.070 -0.098 0.000 2.451 1041 H HA 0.190 4.745 4.556 -0.000 0.000 0.294 1041 H C 1.341 176.652 175.328 -0.028 0.000 1.028 1041 H CA 0.947 56.967 56.048 -0.046 0.000 1.349 1041 H CB 0.384 30.133 29.762 -0.023 0.000 1.444 1041 H HN 0.407 nan 8.280 nan 0.000 0.538 1042 K N -0.090 120.353 120.400 0.072 0.000 2.373 1042 K HA 0.263 4.583 4.320 -0.000 0.000 0.200 1042 K C 0.369 177.000 176.600 0.052 0.000 1.054 1042 K CA 0.349 56.679 56.287 0.072 0.000 1.065 1042 K CB 1.922 34.478 32.500 0.094 0.000 0.886 1042 K HN 0.305 nan 8.250 nan 0.000 0.546 1043 G N 1.182 109.958 108.800 -0.039 0.000 2.746 1043 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.685 1043 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.685 1043 G C -0.722 174.176 174.900 -0.005 0.000 1.350 1043 G CA -0.988 44.092 45.100 -0.034 0.000 0.837 1043 G HN 0.053 nan 8.290 nan 0.000 0.564 1044 F N 1.859 121.884 119.950 0.125 0.000 2.418 1044 F HA 0.542 5.068 4.527 -0.000 0.000 0.341 1044 F C 1.039 176.997 175.800 0.263 0.000 1.120 1044 F CA 1.187 59.344 58.000 0.263 0.000 1.232 1044 F CB 1.457 40.559 39.000 0.170 0.000 1.175 1044 F HN 0.910 nan 8.300 nan 0.000 0.569 1045 D N -1.043 119.641 120.400 0.473 0.000 2.768 1045 D HA 0.118 4.758 4.640 -0.000 0.000 0.327 1045 D C 0.376 176.712 176.300 0.061 0.000 1.302 1045 D CA -0.707 53.400 54.000 0.178 0.000 0.897 1045 D CB 0.190 41.032 40.800 0.070 0.000 1.420 1045 D HN 0.406 nan 8.370 nan 0.000 0.494 1046 E N 0.478 120.694 120.200 0.027 0.000 2.219 1046 E HA -0.281 4.069 4.350 -0.000 0.000 0.198 1046 E C 1.363 177.927 176.600 -0.062 0.000 0.998 1046 E CA 1.008 57.420 56.400 0.021 0.000 0.818 1046 E CB -0.361 29.354 29.700 0.025 0.000 0.741 1046 E HN 0.483 nan 8.360 nan 0.000 0.477 1047 R N 0.027 120.377 120.500 -0.249 0.000 2.193 1047 R HA -0.089 4.250 4.340 -0.000 0.000 0.229 1047 R C 1.443 177.548 176.300 -0.326 0.000 1.110 1047 R CA 1.539 57.414 56.100 -0.376 0.000 0.988 1047 R CB -0.384 29.567 30.300 -0.583 0.000 0.871 1047 R HN 0.530 nan 8.270 nan 0.000 0.458 1048 H N -0.683 118.462 119.070 0.125 0.000 2.526 1048 H HA 0.301 4.857 4.556 0.000 0.000 0.274 1048 H C 0.311 175.827 175.328 0.312 0.000 0.999 1048 H CA -0.315 55.903 56.048 0.283 0.000 1.157 1048 H CB 0.434 30.405 29.762 0.349 0.000 1.407 1048 H HN 0.147 nan 8.280 nan 0.000 0.568 1049 A N 0.928 123.921 122.820 0.287 0.000 2.351 1049 A HA 0.169 4.489 4.320 -0.000 0.000 0.257 1049 A C -0.828 176.963 177.584 0.344 0.000 1.087 1049 A CA -0.363 51.854 52.037 0.300 0.000 0.798 1049 A CB 0.022 19.156 19.000 0.224 0.000 1.033 1049 A HN 0.595 nan 8.150 nan 0.000 0.488 1050 Y N 3.561 123.962 120.300 0.167 0.000 2.593 1050 Y HA 0.302 4.852 4.550 0.000 0.000 0.331 1050 Y C 0.395 176.334 175.900 0.065 0.000 0.986 1050 Y CA -1.320 56.799 58.100 0.032 0.000 1.262 1050 Y CB 0.416 38.715 38.460 -0.268 0.000 1.098 1050 Y HN 0.559 nan 8.280 nan 0.000 0.506 1051 I N 4.356 125.024 120.570 0.165 0.000 2.264 1051 I HA -0.169 4.000 4.170 -0.000 0.000 0.248 1051 I C 2.169 178.196 176.117 -0.150 0.000 1.111 1051 I CA 1.471 62.792 61.300 0.035 0.000 1.382 1051 I CB -1.396 36.645 38.000 0.067 0.000 1.060 1051 I HN 0.818 nan 8.210 nan 0.000 0.418 1052 G N 0.377 108.965 108.800 -0.352 0.000 3.314 1052 G HA2 0.288 4.247 3.960 -0.000 0.000 0.238 1052 G HA3 0.288 4.247 3.960 -0.000 0.000 0.238 1052 G C 0.876 175.264 174.900 -0.854 0.000 1.184 1052 G CA 0.136 44.978 45.100 -0.430 0.000 0.806 1052 G HN 0.483 nan 8.290 nan 0.000 0.536 1053 G N 0.490 108.544 108.800 -1.244 0.000 2.554 1053 G HA2 0.298 4.257 3.960 -0.000 0.000 0.238 1053 G HA3 0.298 4.257 3.960 -0.000 0.000 0.238 1053 G C 1.125 175.831 174.900 -0.323 0.000 1.259 1053 G CA -0.143 44.358 45.100 -0.998 0.000 0.843 1053 G HN 0.394 nan 8.290 nan 0.000 0.582 1054 M N 0.409 119.816 119.600 -0.322 0.000 2.659 1054 M HA 0.282 4.762 4.480 -0.000 0.000 0.243 1054 M C 0.064 175.962 176.300 -0.670 0.000 1.111 1054 M CA 1.033 56.059 55.300 -0.457 0.000 1.070 1054 M CB -0.021 32.288 32.600 -0.484 0.000 1.525 1054 M HN 0.283 nan 8.290 nan 0.000 0.517 1055 F N 1.691 121.789 119.950 0.247 0.000 2.772 1055 F HA 0.679 5.206 4.527 -0.000 0.000 0.302 1055 F C 1.159 177.080 175.800 0.200 0.000 1.136 1055 F CA -0.133 57.969 58.000 0.170 0.000 1.322 1055 F CB -0.334 38.721 39.000 0.091 0.000 0.967 1055 F HN 0.382 nan 8.300 nan 0.000 0.513 1056 G N 0.831 109.772 108.800 0.236 0.000 2.757 1056 G HA2 0.120 4.080 3.960 -0.000 0.000 0.638 1056 G HA3 0.120 4.080 3.960 -0.000 0.000 0.638 1056 G C -0.303 174.782 174.900 0.308 0.000 1.344 1056 G CA -0.767 44.455 45.100 0.203 0.000 0.855 1056 G HN 0.682 nan 8.290 nan 0.000 0.537 1057 A N 0.675 123.637 122.820 0.235 0.000 2.666 1057 A HA 0.755 5.075 4.320 -0.000 0.000 0.301 1057 A C 1.095 178.907 177.584 0.380 0.000 1.470 1057 A CA 1.549 53.731 52.037 0.241 0.000 1.159 1057 A CB -0.488 18.587 19.000 0.123 0.000 1.116 1057 A HN 2.450 nan 8.150 nan 0.000 0.548 1058 G N 0.738 109.780 108.800 0.404 0.000 2.782 1058 G HA2 0.563 4.523 3.960 -0.000 0.000 0.304 1058 G HA3 0.563 4.523 3.960 -0.000 0.000 0.304 1058 G C -1.032 174.009 174.900 0.236 0.000 1.315 1058 G CA -0.746 44.460 45.100 0.177 0.000 0.791 1058 G HN 0.492 nan 8.290 nan 0.000 0.519 1059 I N 0.686 121.284 120.570 0.046 0.000 2.336 1059 I HA 0.352 4.522 4.170 -0.000 0.000 0.292 1059 I C -1.025 175.087 176.117 -0.008 0.000 0.991 1059 I CA -0.560 60.812 61.300 0.119 0.000 1.227 1059 I CB 1.364 39.375 38.000 0.018 0.000 1.366 1059 I HN 0.344 nan 8.210 nan 0.000 0.466 1060 Y N 5.452 125.659 120.300 -0.156 0.000 2.361 1060 Y HA 0.563 5.113 4.550 -0.000 0.000 0.332 1060 Y C -0.387 175.294 175.900 -0.365 0.000 1.101 1060 Y CA -0.447 57.587 58.100 -0.110 0.000 1.137 1060 Y CB 1.462 39.893 38.460 -0.048 0.000 1.207 1060 Y HN 0.341 nan 8.280 nan 0.000 0.463 1061 F N 0.962 121.070 119.950 0.263 0.000 2.603 1061 F HA 0.802 5.329 4.527 -0.001 0.000 0.317 1061 F C -0.377 175.605 175.800 0.305 0.000 1.066 1061 F CA -1.031 57.133 58.000 0.274 0.000 0.941 1061 F CB 1.950 41.048 39.000 0.163 0.000 1.291 1061 F HN 0.430 nan 8.300 nan 0.000 0.472 1062 A N 1.011 124.145 122.820 0.523 0.000 2.449 1062 A HA 0.581 4.901 4.320 -0.000 0.000 0.302 1062 A C 0.130 178.023 177.584 0.515 0.000 1.048 1062 A CA -0.545 51.766 52.037 0.455 0.000 0.708 1062 A CB 1.323 20.549 19.000 0.376 0.000 1.274 1062 A HN 0.892 nan 8.150 nan 0.000 0.410 1063 E N 0.849 121.316 120.200 0.446 0.000 2.152 1063 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 1063 E C -0.114 176.756 176.600 0.449 0.000 0.983 1063 E CA 0.788 57.444 56.400 0.427 0.000 0.818 1063 E CB -0.008 29.889 29.700 0.329 0.000 0.758 1063 E HN 0.745 nan 8.360 nan 0.000 0.467 1064 N N 0.543 119.450 118.700 0.346 0.000 2.422 1064 N HA -0.011 4.729 4.740 -0.000 0.000 0.264 1064 N C 0.846 176.470 175.510 0.191 0.000 1.063 1064 N CA -0.165 53.038 53.050 0.254 0.000 0.959 1064 N CB 1.311 39.929 38.487 0.219 0.000 1.087 1064 N HN -0.001 nan 8.380 nan 0.000 0.483 1065 S N 1.047 116.689 115.700 -0.096 0.000 2.383 1065 S HA -0.234 4.236 4.470 -0.000 0.000 0.229 1065 S C 1.830 176.395 174.600 -0.059 0.000 1.030 1065 S CA 1.519 59.388 58.200 -0.551 0.000 1.002 1065 S CB -0.419 62.202 63.200 -0.966 0.000 0.829 1065 S HN 0.600 nan 8.310 nan 0.000 0.467 1066 S N 1.557 117.379 115.700 0.204 0.000 2.453 1066 S HA 0.053 4.523 4.470 -0.000 0.000 0.231 1066 S C 1.677 176.411 174.600 0.224 0.000 1.005 1066 S CA 0.949 59.374 58.200 0.375 0.000 0.949 1066 S CB -0.338 63.118 63.200 0.426 0.000 0.774 1066 S HN 0.532 nan 8.310 nan 0.000 0.510 1067 K N 2.253 122.822 120.400 0.282 0.000 2.031 1067 K HA 0.167 4.487 4.320 -0.000 0.000 0.205 1067 K C 2.161 178.907 176.600 0.243 0.000 1.049 1067 K CA 1.781 58.230 56.287 0.270 0.000 0.939 1067 K CB -1.085 31.637 32.500 0.371 0.000 0.717 1067 K HN 0.290 nan 8.250 nan 0.000 0.438 1068 S N 0.989 116.815 115.700 0.211 0.000 2.383 1068 S HA -0.172 4.298 4.470 -0.000 0.000 0.229 1068 S C 1.740 176.406 174.600 0.110 0.000 1.030 1068 S CA 1.588 59.888 58.200 0.166 0.000 1.002 1068 S CB -0.688 62.608 63.200 0.161 0.000 0.829 1068 S HN 0.575 nan 8.310 nan 0.000 0.467 1069 N N 1.424 120.164 118.700 0.067 0.000 2.205 1069 N HA -0.159 4.581 4.740 -0.000 0.000 0.186 1069 N C 1.629 177.125 175.510 -0.023 0.000 1.015 1069 N CA 1.182 54.263 53.050 0.052 0.000 0.862 1069 N CB -0.246 38.342 38.487 0.168 0.000 0.986 1069 N HN 0.466 nan 8.380 nan 0.000 0.429 1070 Q N -1.590 118.171 119.800 -0.066 0.000 2.368 1070 Q HA -0.156 4.184 4.340 -0.000 0.000 0.210 1070 Q C 0.554 176.273 176.000 -0.468 0.000 0.982 1070 Q CA 1.022 56.666 55.803 -0.265 0.000 0.884 1070 Q CB -0.027 28.479 28.738 -0.387 0.000 0.933 1070 Q HN 0.659 nan 8.270 nan 0.000 0.460 1071 Y N -2.110 118.094 120.300 -0.160 0.000 2.481 1071 Y HA 0.065 4.615 4.550 -0.000 0.000 0.247 1071 Y C 1.774 177.526 175.900 -0.247 0.000 1.151 1071 Y CA -0.253 57.717 58.100 -0.217 0.000 1.238 1071 Y CB 0.713 39.009 38.460 -0.272 0.000 1.179 1071 Y HN -0.136 nan 8.280 nan 0.000 0.524 1072 V N -0.848 118.960 119.914 -0.176 0.000 2.490 1072 V HA -0.294 3.826 4.120 -0.000 0.000 0.250 1072 V C 0.986 176.857 176.094 -0.371 0.000 1.061 1072 V CA 1.913 64.017 62.300 -0.327 0.000 1.064 1072 V CB -0.529 31.007 31.823 -0.478 0.000 0.670 1072 V HN 0.385 nan 8.190 nan 0.000 0.461 1073 Y N 0.085 120.297 120.300 -0.147 0.000 2.524 1073 Y HA 0.555 5.105 4.550 -0.001 0.000 0.266 1073 Y C 1.096 176.893 175.900 -0.171 0.000 1.180 1073 Y CA -0.054 57.952 58.100 -0.157 0.000 1.244 1073 Y CB 0.212 38.586 38.460 -0.143 0.000 1.125 1073 Y HN 0.298 nan 8.280 nan 0.000 0.524 1074 G N -0.308 108.445 108.800 -0.078 0.000 2.408 1074 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.682 1074 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.682 1074 G C -1.070 173.747 174.900 -0.139 0.000 1.303 1074 G CA -1.265 43.768 45.100 -0.112 0.000 0.966 1074 G HN -0.117 nan 8.290 nan 0.000 0.560 1075 I N 1.814 122.312 120.570 -0.119 0.000 2.821 1075 I HA 0.283 4.453 4.170 -0.000 0.000 0.294 1075 I C 1.956 177.951 176.117 -0.204 0.000 1.210 1075 I CA 2.044 63.237 61.300 -0.178 0.000 1.430 1075 I CB -0.341 37.595 38.000 -0.106 0.000 1.356 1075 I HN 2.293 nan 8.210 nan 0.000 0.563 1076 G N 5.072 113.663 108.800 -0.348 0.000 2.179 1076 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.257 1076 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.257 1076 G C 1.059 175.853 174.900 -0.177 0.000 1.010 1076 G CA 0.619 45.589 45.100 -0.217 0.000 0.736 1076 G HN 1.752 nan 8.290 nan 0.000 0.513 1077 G N -1.806 106.849 108.800 -0.242 0.000 2.162 1077 G HA2 0.209 4.169 3.960 -0.000 0.000 0.260 1077 G HA3 0.209 4.169 3.960 -0.000 0.000 0.260 1077 G C 1.903 176.770 174.900 -0.056 0.000 0.976 1077 G CA 0.582 45.605 45.100 -0.129 0.000 0.655 1077 G HN 2.681 nan 8.290 nan 0.000 0.533 1078 G N -0.594 108.163 108.800 -0.071 0.000 2.651 1078 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.315 1078 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.315 1078 G C 1.240 176.101 174.900 -0.066 0.000 1.258 1078 G CA 2.670 47.740 45.100 -0.050 0.000 1.002 1078 G HN 2.149 nan 8.290 nan 0.000 0.551 1079 T N -0.957 113.547 114.554 -0.084 0.000 3.176 1079 T HA 0.579 4.929 4.350 -0.000 0.000 0.263 1079 T C 1.755 176.346 174.700 -0.182 0.000 1.021 1079 T CA 1.162 63.195 62.100 -0.112 0.000 0.905 1079 T CB 0.029 68.842 68.868 -0.093 0.000 1.057 1079 T HN 2.715 nan 8.240 nan 0.000 0.558 1080 G N 1.473 110.140 108.800 -0.222 0.000 2.584 1080 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.229 1080 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.229 1080 G C 0.239 174.582 174.900 -0.928 0.000 1.320 1080 G CA -0.445 44.414 45.100 -0.401 0.000 0.891 1080 G HN 1.480 nan 8.290 nan 0.000 0.573 1081 C N -0.529 118.148 119.300 -1.038 0.000 2.676 1081 C HA 0.567 5.027 4.460 -0.000 0.000 0.416 1081 C C -0.152 174.521 174.990 -0.529 0.000 1.299 1081 C CA -0.284 58.079 59.018 -1.091 0.000 2.048 1081 C CB 0.744 28.192 27.740 -0.487 0.000 2.713 1081 C HN 0.660 nan 8.230 nan 0.000 0.624 1082 P HA -0.069 nan 4.420 nan 0.000 0.218 1082 P C 1.645 178.815 177.300 -0.218 0.000 1.149 1082 P CA 1.035 64.000 63.100 -0.226 0.000 0.817 1082 P CB -0.048 31.565 31.700 -0.144 0.000 0.785 1083 V N -1.181 118.575 119.914 -0.263 0.000 2.407 1083 V HA -0.156 3.964 4.120 -0.000 0.000 0.245 1083 V C 1.561 177.360 176.094 -0.493 0.000 1.041 1083 V CA 1.907 63.967 62.300 -0.401 0.000 1.040 1083 V CB -1.189 30.304 31.823 -0.550 0.000 0.671 1083 V HN 0.208 nan 8.190 nan 0.000 0.455 1084 H N -1.083 117.900 119.070 -0.145 0.000 2.755 1084 H HA 0.277 4.833 4.556 -0.001 0.000 0.273 1084 H C 0.320 175.561 175.328 -0.144 0.000 1.055 1084 H CA -0.519 55.454 56.048 -0.125 0.000 1.191 1084 H CB 0.362 30.057 29.762 -0.112 0.000 1.536 1084 H HN 0.043 nan 8.280 nan 0.000 0.529 1085 K N 1.567 121.906 120.400 -0.102 0.000 3.156 1085 K HA -0.197 4.123 4.320 -0.000 0.000 0.266 1085 K C -0.888 175.635 176.600 -0.129 0.000 0.966 1085 K CA 0.671 56.875 56.287 -0.137 0.000 0.719 1085 K CB -1.456 30.984 32.500 -0.099 0.000 1.333 1085 K HN 0.479 nan 8.250 nan 0.000 0.468 1086 D N 0.083 120.391 120.400 -0.153 0.000 2.471 1086 D HA 0.261 4.901 4.640 -0.000 0.000 0.245 1086 D C 0.910 177.093 176.300 -0.195 0.000 1.116 1086 D CA -0.630 53.279 54.000 -0.153 0.000 0.853 1086 D CB 0.739 41.459 40.800 -0.135 0.000 1.123 1086 D HN 0.026 nan 8.370 nan 0.000 0.540 1087 R N 1.386 121.778 120.500 -0.179 0.000 2.189 1087 R HA -0.014 4.325 4.340 -0.000 0.000 0.223 1087 R C 1.116 177.347 176.300 -0.116 0.000 1.092 1087 R CA 0.508 56.530 56.100 -0.129 0.000 0.989 1087 R CB 0.215 30.407 30.300 -0.179 0.000 0.876 1087 R HN 0.149 nan 8.270 nan 0.000 0.457 1088 S N 0.111 115.692 115.700 -0.199 0.000 2.561 1088 S HA 0.072 4.541 4.470 -0.000 0.000 0.245 1088 S C 0.018 174.241 174.600 -0.628 0.000 1.001 1088 S CA -0.616 57.382 58.200 -0.337 0.000 1.002 1088 S CB -0.289 62.746 63.200 -0.276 0.000 0.805 1088 S HN 0.338 nan 8.310 nan 0.000 0.458 1089 C N 2.040 121.114 119.300 -0.377 0.000 2.590 1089 C HA 0.145 4.605 4.460 -0.000 0.000 0.411 1089 C C 1.008 175.773 174.990 -0.375 0.000 1.420 1089 C CA 0.156 58.971 59.018 -0.338 0.000 1.643 1089 C CB -1.446 26.203 27.740 -0.152 0.000 2.528 1089 C HN 0.708 nan 8.230 nan 0.000 0.606 1090 Y N 4.131 124.398 120.300 -0.054 0.000 2.457 1090 Y HA 0.260 4.810 4.550 -0.000 0.000 0.263 1090 Y C 1.491 177.381 175.900 -0.015 0.000 1.164 1090 Y CA 0.121 58.206 58.100 -0.026 0.000 1.274 1090 Y CB -0.317 38.131 38.460 -0.020 0.000 1.097 1090 Y HN 0.615 nan 8.280 nan 0.000 0.523 1091 I N -2.090 118.518 120.570 0.064 0.000 2.685 1091 I HA -0.034 4.136 4.170 -0.000 0.000 0.251 1091 I C 0.577 176.754 176.117 0.100 0.000 1.102 1091 I CA 0.210 61.548 61.300 0.064 0.000 1.442 1091 I CB -0.075 37.919 38.000 -0.009 0.000 1.194 1091 I HN -0.074 nan 8.210 nan 0.000 0.448 1092 C N 1.538 120.890 119.300 0.086 0.000 2.644 1092 C HA 0.121 4.581 4.460 -0.000 0.000 0.417 1092 C C 0.555 175.625 174.990 0.134 0.000 1.304 1092 C CA -0.351 58.717 59.018 0.083 0.000 2.035 1092 C CB -0.946 26.856 27.740 0.103 0.000 2.673 1092 C HN 0.324 nan 8.230 nan 0.000 0.602 1093 H N 2.308 121.356 119.070 -0.038 0.000 2.722 1093 H HA 0.260 4.815 4.556 -0.001 0.000 0.328 1093 H C 0.253 175.451 175.328 -0.217 0.000 1.067 1093 H CA -0.081 55.889 56.048 -0.130 0.000 1.447 1093 H CB 0.664 30.380 29.762 -0.076 0.000 1.469 1093 H HN 0.551 nan 8.280 nan 0.000 0.544 1094 R N 2.306 122.560 120.500 -0.410 0.000 2.720 1094 R HA 0.346 4.686 4.340 -0.000 0.000 0.272 1094 R C -0.515 175.462 176.300 -0.538 0.000 0.991 1094 R CA -0.830 54.882 56.100 -0.646 0.000 1.010 1094 R CB 1.599 31.186 30.300 -1.188 0.000 1.141 1094 R HN 0.624 nan 8.270 nan 0.000 0.494 1095 Q N 1.343 120.985 119.800 -0.263 0.000 2.347 1095 Q HA 0.493 4.833 4.340 -0.000 0.000 0.271 1095 Q C -1.160 174.902 176.000 0.103 0.000 1.064 1095 Q CA -0.629 55.165 55.803 -0.016 0.000 0.800 1095 Q CB 2.662 31.389 28.738 -0.019 0.000 1.304 1095 Q HN 0.329 nan 8.270 nan 0.000 0.438 1096 L N 2.123 123.460 121.223 0.191 0.000 2.323 1096 L HA 0.610 4.950 4.340 -0.000 0.000 0.265 1096 L C -0.947 176.037 176.870 0.190 0.000 1.012 1096 L CA -0.981 53.948 54.840 0.149 0.000 0.820 1096 L CB 1.821 43.898 42.059 0.030 0.000 1.334 1096 L HN 0.400 nan 8.230 nan 0.000 0.427 1097 L N 1.181 122.572 121.223 0.281 0.000 2.334 1097 L HA 0.456 4.796 4.340 -0.000 0.000 0.275 1097 L C -1.153 176.013 176.870 0.493 0.000 1.036 1097 L CA -0.427 54.612 54.840 0.333 0.000 0.807 1097 L CB 1.803 44.054 42.059 0.321 0.000 1.231 1097 L HN 0.323 nan 8.230 nan 0.000 0.438 1098 F N 2.286 122.375 119.950 0.232 0.000 2.427 1098 F HA 0.542 5.069 4.527 0.000 0.000 0.348 1098 F C -0.588 175.291 175.800 0.131 0.000 1.125 1098 F CA -1.025 57.031 58.000 0.093 0.000 0.989 1098 F CB 0.962 39.955 39.000 -0.012 0.000 1.165 1098 F HN 0.356 nan 8.300 nan 0.000 0.442 1099 C N 5.541 124.761 119.300 -0.132 0.000 2.561 1099 C HA 0.569 5.029 4.460 -0.000 0.000 0.319 1099 C C -0.017 174.755 174.990 -0.364 0.000 1.198 1099 C CA -1.100 57.841 59.018 -0.128 0.000 1.665 1099 C CB 1.823 29.607 27.740 0.072 0.000 2.258 1099 C HN 0.865 nan 8.230 nan 0.000 0.493 1100 R N 1.591 121.916 120.500 -0.291 0.000 2.267 1100 R HA 0.587 4.927 4.340 -0.000 0.000 0.319 1100 R C -1.385 174.674 176.300 -0.401 0.000 1.067 1100 R CA 0.079 55.980 56.100 -0.331 0.000 0.936 1100 R CB 0.394 30.544 30.300 -0.249 0.000 1.006 1100 R HN 0.668 nan 8.270 nan 0.000 0.452 1101 V N 3.871 123.567 119.914 -0.363 0.000 2.531 1101 V HA 0.227 4.347 4.120 -0.000 0.000 0.301 1101 V C -0.200 175.762 176.094 -0.219 0.000 1.034 1101 V CA -0.798 61.260 62.300 -0.404 0.000 0.865 1101 V CB 2.088 33.444 31.823 -0.779 0.000 0.995 1101 V HN 0.766 nan 8.190 nan 0.000 0.424 1102 T N 6.235 120.731 114.554 -0.097 0.000 2.727 1102 T HA 0.409 4.759 4.350 -0.000 0.000 0.298 1102 T C 1.106 175.685 174.700 -0.203 0.000 0.942 1102 T CA -0.070 61.927 62.100 -0.172 0.000 0.997 1102 T CB 0.604 69.326 68.868 -0.243 0.000 0.917 1102 T HN 0.464 nan 8.240 nan 0.000 0.487 1103 L N 2.823 123.912 121.223 -0.222 0.000 2.354 1103 L HA 0.251 4.591 4.340 -0.000 0.000 0.212 1103 L C 1.960 178.790 176.870 -0.067 0.000 1.091 1103 L CA 0.272 55.026 54.840 -0.144 0.000 0.828 1103 L CB -0.772 41.187 42.059 -0.167 0.000 0.973 1103 L HN 0.927 nan 8.230 nan 0.000 0.461 1104 G N 1.120 109.811 108.800 -0.181 0.000 2.596 1104 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.295 1104 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.295 1104 G C 0.091 175.035 174.900 0.074 0.000 1.240 1104 G CA 0.288 45.295 45.100 -0.155 0.000 0.985 1104 G HN 0.281 nan 8.290 nan 0.000 0.555 1105 K N 0.604 121.213 120.400 0.348 0.000 2.310 1105 K HA 0.517 4.837 4.320 -0.000 0.000 0.290 1105 K C 0.005 176.785 176.600 0.300 0.000 1.077 1105 K CA 0.531 56.959 56.287 0.235 0.000 0.922 1105 K CB 0.436 32.988 32.500 0.086 0.000 1.057 1105 K HN 0.560 nan 8.250 nan 0.000 0.479 1106 S N 4.447 120.308 115.700 0.268 0.000 2.462 1106 S HA 0.306 4.776 4.470 -0.000 0.000 0.294 1106 S C -0.980 173.778 174.600 0.264 0.000 1.144 1106 S CA -0.792 57.562 58.200 0.258 0.000 1.088 1106 S CB 0.251 63.549 63.200 0.165 0.000 1.009 1106 S HN 0.523 nan 8.310 nan 0.000 0.484 1107 F N 6.184 126.136 119.950 0.003 0.000 2.471 1107 F HA 0.401 4.928 4.527 -0.000 0.000 0.365 1107 F C -0.235 175.458 175.800 -0.178 0.000 1.095 1107 F CA -0.786 57.053 58.000 -0.269 0.000 1.174 1107 F CB 0.414 39.118 39.000 -0.493 0.000 1.105 1107 F HN 0.459 nan 8.300 nan 0.000 0.535 1108 L N 6.540 127.374 121.223 -0.648 0.000 2.369 1108 L HA 0.236 4.576 4.340 -0.000 0.000 0.279 1108 L C -0.695 175.769 176.870 -0.677 0.000 1.108 1108 L CA 0.179 54.664 54.840 -0.591 0.000 0.852 1108 L CB 0.455 42.199 42.059 -0.525 0.000 1.169 1108 L HN 0.741 nan 8.230 nan 0.000 0.452 1109 Q N 4.516 124.084 119.800 -0.388 0.000 2.341 1109 Q HA 0.432 4.771 4.340 -0.000 0.000 0.268 1109 Q C -1.458 174.445 176.000 -0.163 0.000 1.013 1109 Q CA -0.209 55.537 55.803 -0.094 0.000 0.798 1109 Q CB 0.767 29.615 28.738 0.184 0.000 1.253 1109 Q HN 0.509 nan 8.270 nan 0.000 0.457 1110 F N 1.495 121.468 119.950 0.039 0.000 2.429 1110 F HA 0.431 4.958 4.527 -0.000 0.000 0.348 1110 F C 0.786 176.674 175.800 0.147 0.000 1.109 1110 F CA 0.103 58.137 58.000 0.057 0.000 1.232 1110 F CB 1.552 40.570 39.000 0.030 0.000 1.157 1110 F HN 0.493 nan 8.300 nan 0.000 0.564 1111 S N 1.508 117.413 115.700 0.341 0.000 2.513 1111 S HA 0.669 5.139 4.470 -0.000 0.000 0.299 1111 S C 0.414 175.146 174.600 0.220 0.000 1.087 1111 S CA -0.350 58.037 58.200 0.313 0.000 1.012 1111 S CB 1.582 65.024 63.200 0.405 0.000 1.044 1111 S HN 0.770 nan 8.310 nan 0.000 0.485 1112 A N 4.898 127.815 122.820 0.162 0.000 2.235 1112 A HA 0.232 4.552 4.320 -0.000 0.000 0.208 1112 A C 1.162 178.806 177.584 0.099 0.000 1.172 1112 A CA 0.379 52.482 52.037 0.111 0.000 0.786 1112 A CB -0.467 18.580 19.000 0.079 0.000 0.804 1112 A HN 0.753 nan 8.150 nan 0.000 0.479 1117 H N 0.019 118.862 119.070 -0.378 0.000 2.616 1117 H HA 0.640 5.196 4.556 -0.000 0.000 0.353 1117 H C 0.261 175.127 175.328 -0.769 0.000 1.170 1117 H CA -0.470 55.341 56.048 -0.395 0.000 1.212 1117 H CB 1.810 31.456 29.762 -0.193 0.000 1.653 1117 H HN 0.649 nan 8.280 nan 0.000 0.537 1118 S N 2.386 117.876 115.700 -0.349 0.000 2.576 1118 S HA 0.045 4.515 4.470 -0.000 0.000 0.272 1118 S C -2.165 172.324 174.600 -0.185 0.000 1.352 1118 S CA -0.997 57.065 58.200 -0.229 0.000 1.021 1118 S CB 0.129 63.397 63.200 0.114 0.000 0.887 1118 S HN 0.443 nan 8.310 nan 0.000 0.542 1119 P HA 0.150 nan 4.420 nan 0.000 0.265 1119 P C -2.518 174.788 177.300 0.009 0.000 1.187 1119 P CA -0.917 62.066 63.100 -0.195 0.000 0.766 1119 P CB -0.584 30.826 31.700 -0.483 0.000 0.820 1120 P HA 0.005 nan 4.420 nan 0.000 0.262 1120 P C 1.029 178.364 177.300 0.057 0.000 1.182 1120 P CA 1.443 64.546 63.100 0.006 0.000 0.761 1120 P CB 0.011 31.707 31.700 -0.006 0.000 0.795 1121 G N 1.118 109.864 108.800 -0.089 0.000 2.179 1121 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.260 1121 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.260 1121 G C -0.047 174.553 174.900 -0.500 0.000 0.977 1121 G CA 0.025 44.980 45.100 -0.240 0.000 0.641 1121 G HN 0.671 nan 8.290 nan 0.000 0.533 1122 H N -2.268 116.668 119.070 -0.223 0.000 2.771 1122 H HA 0.729 5.285 4.556 -0.000 0.000 0.367 1122 H C 0.585 175.710 175.328 -0.339 0.000 1.172 1122 H CA -0.579 55.346 56.048 -0.205 0.000 1.186 1122 H CB 1.326 31.107 29.762 0.031 0.000 1.790 1122 H HN 0.267 nan 8.280 nan 0.000 0.556 1123 H N -0.936 118.241 119.070 0.179 0.000 2.755 1123 H HA 0.328 4.884 4.556 -0.000 0.000 0.273 1123 H C -0.228 175.192 175.328 0.152 0.000 1.055 1123 H CA 0.384 56.501 56.048 0.114 0.000 1.191 1123 H CB 0.813 30.584 29.762 0.015 0.000 1.536 1123 H HN 0.538 nan 8.280 nan 0.000 0.529 1124 S N -0.869 115.006 115.700 0.292 0.000 2.636 1124 S HA 0.496 4.966 4.470 -0.000 0.000 0.266 1124 S C -1.555 173.188 174.600 0.238 0.000 1.147 1124 S CA -1.013 57.318 58.200 0.217 0.000 0.815 1124 S CB 1.546 64.814 63.200 0.113 0.000 1.119 1124 S HN -0.097 nan 8.310 nan 0.000 0.470 1125 V N 1.187 121.190 119.914 0.148 0.000 2.656 1125 V HA 0.663 4.783 4.120 -0.000 0.000 0.307 1125 V C -0.494 175.545 176.094 -0.092 0.000 1.051 1125 V CA -0.402 61.950 62.300 0.086 0.000 0.893 1125 V CB 2.073 33.960 31.823 0.107 0.000 0.999 1125 V HN 1.027 nan 8.190 nan 0.000 0.426 1126 T N 3.617 118.070 114.554 -0.168 0.000 2.743 1126 T HA 0.473 4.823 4.350 -0.000 0.000 0.292 1126 T C 0.391 174.704 174.700 -0.644 0.000 0.972 1126 T CA -0.244 61.612 62.100 -0.406 0.000 0.967 1126 T CB 1.054 69.777 68.868 -0.242 0.000 0.926 1126 T HN 0.910 nan 8.240 nan 0.000 0.459 1127 G N 2.981 111.222 108.800 -0.932 0.000 2.404 1127 G HA2 0.456 4.416 3.960 -0.000 0.000 0.316 1127 G HA3 0.456 4.416 3.960 -0.000 0.000 0.316 1127 G C -0.314 174.308 174.900 -0.462 0.000 1.074 1127 G CA -0.589 43.862 45.100 -1.081 0.000 0.989 1127 G HN 0.566 nan 8.290 nan 0.000 0.430 1128 R N 3.589 123.906 120.500 -0.305 0.000 2.310 1128 R HA 0.349 4.689 4.340 -0.000 0.000 0.324 1128 R C -2.631 173.701 176.300 0.052 0.000 0.955 1128 R CA -1.792 54.205 56.100 -0.172 0.000 0.830 1128 R CB 1.824 31.941 30.300 -0.305 0.000 1.154 1128 R HN 0.259 nan 8.270 nan 0.000 0.458 1129 P HA -0.020 nan 4.420 nan 0.000 0.267 1129 P C -0.077 177.328 177.300 0.175 0.000 1.205 1129 P CA 0.312 63.501 63.100 0.148 0.000 0.765 1129 P CB 1.219 32.989 31.700 0.115 0.000 0.828 1130 S N 1.265 117.078 115.700 0.189 0.000 2.512 1130 S HA 0.045 4.515 4.470 -0.000 0.000 0.216 1130 S C 1.181 175.829 174.600 0.080 0.000 1.006 1130 S CA 0.253 58.548 58.200 0.158 0.000 0.915 1130 S CB -0.353 62.935 63.200 0.148 0.000 0.824 1130 S HN 0.168 nan 8.310 nan 0.000 0.497 1131 V N 1.650 121.609 119.914 0.075 0.000 2.627 1131 V HA 0.236 4.355 4.120 -0.000 0.000 0.239 1131 V C 0.865 176.982 176.094 0.038 0.000 1.077 1131 V CA 0.577 62.905 62.300 0.046 0.000 1.103 1131 V CB -0.790 31.059 31.823 0.043 0.000 0.802 1131 V HN 0.488 nan 8.190 nan 0.000 0.482 1132 N N 1.892 120.617 118.700 0.043 0.000 2.415 1132 N HA 0.141 4.881 4.740 -0.000 0.000 0.250 1132 N C 1.019 176.547 175.510 0.029 0.000 1.127 1132 N CA 0.528 53.593 53.050 0.026 0.000 0.945 1132 N CB 1.208 39.704 38.487 0.015 0.000 1.196 1132 N HN 0.302 nan 8.380 nan 0.000 0.499 1133 G N 2.793 111.606 108.800 0.022 0.000 2.679 1133 G HA2 -0.042 3.917 3.960 -0.000 0.000 0.212 1133 G HA3 -0.042 3.917 3.960 -0.000 0.000 0.212 1133 G C 1.156 176.069 174.900 0.022 0.000 1.137 1133 G CA 0.244 45.361 45.100 0.028 0.000 0.787 1133 G HN 0.622 nan 8.290 nan 0.000 0.534 1134 L N 0.176 121.403 121.223 0.006 0.000 2.585 1134 L HA 0.335 4.675 4.340 -0.000 0.000 0.226 1134 L C 1.502 178.370 176.870 -0.003 0.000 1.113 1134 L CA -0.300 54.539 54.840 -0.003 0.000 0.876 1134 L CB 0.166 42.210 42.059 -0.026 0.000 1.072 1134 L HN 0.171 nan 8.230 nan 0.000 0.468 1135 A N 1.183 124.007 122.820 0.006 0.000 2.362 1135 A HA 0.517 4.837 4.320 -0.000 0.000 0.276 1135 A C 0.131 177.746 177.584 0.052 0.000 1.153 1135 A CA -0.363 51.684 52.037 0.018 0.000 0.813 1135 A CB 0.245 19.263 19.000 0.029 0.000 1.081 1135 A HN 0.149 nan 8.150 nan 0.000 0.507 1136 L N 1.542 122.808 121.223 0.073 0.000 2.490 1136 L HA 0.529 4.869 4.340 -0.000 0.000 0.245 1136 L C 1.138 178.054 176.870 0.076 0.000 1.185 1136 L CA -0.612 54.282 54.840 0.091 0.000 0.813 1136 L CB 0.483 42.621 42.059 0.132 0.000 1.233 1136 L HN 0.765 nan 8.230 nan 0.000 0.489 1137 A N 0.206 123.047 122.820 0.036 0.000 2.351 1137 A HA 0.382 4.701 4.320 -0.000 0.000 0.257 1137 A C -0.360 177.145 177.584 -0.132 0.000 1.087 1137 A CA -0.314 51.636 52.037 -0.146 0.000 0.798 1137 A CB 0.208 18.986 19.000 -0.370 0.000 1.033 1137 A HN 0.742 nan 8.150 nan 0.000 0.488 1138 E N -0.566 119.483 120.200 -0.251 0.000 2.212 1138 E HA 0.584 4.934 4.350 -0.000 0.000 0.270 1138 E C -1.777 174.507 176.600 -0.527 0.000 0.956 1138 E CA -0.217 56.108 56.400 -0.124 0.000 0.825 1138 E CB 1.613 31.422 29.700 0.183 0.000 1.167 1138 E HN 0.601 nan 8.360 nan 0.000 0.400 1139 Y N -0.330 119.973 120.300 0.005 0.000 2.512 1139 Y HA 0.510 5.060 4.550 -0.000 0.000 0.348 1139 Y C -0.672 175.144 175.900 -0.141 0.000 0.990 1139 Y CA -1.055 56.990 58.100 -0.091 0.000 1.033 1139 Y CB 1.863 40.306 38.460 -0.027 0.000 1.259 1139 Y HN 0.183 nan 8.280 nan 0.000 0.461 1140 V N 4.516 124.343 119.914 -0.145 0.000 2.638 1140 V HA 0.553 4.673 4.120 -0.000 0.000 0.306 1140 V C -0.370 175.471 176.094 -0.421 0.000 1.052 1140 V CA -0.836 61.207 62.300 -0.429 0.000 0.885 1140 V CB 1.694 33.099 31.823 -0.695 0.000 0.999 1140 V HN 0.675 nan 8.190 nan 0.000 0.424 1141 I N 0.784 121.109 120.570 -0.408 0.000 2.797 1141 I HA 0.621 4.791 4.170 -0.000 0.000 0.307 1141 I C -0.653 175.126 176.117 -0.564 0.000 1.033 1141 I CA -0.680 60.397 61.300 -0.373 0.000 1.071 1141 I CB 2.282 40.227 38.000 -0.091 0.000 1.255 1141 I HN 0.519 nan 8.210 nan 0.000 0.445 1142 Y N 1.784 122.140 120.300 0.093 0.000 2.588 1142 Y HA 0.428 4.978 4.550 0.000 0.000 0.247 1142 Y C 0.088 176.056 175.900 0.114 0.000 1.157 1142 Y CA -0.515 57.647 58.100 0.103 0.000 1.215 1142 Y CB 0.468 38.992 38.460 0.106 0.000 1.245 1142 Y HN 0.336 nan 8.280 nan 0.000 0.534 1143 R N -0.274 120.331 120.500 0.175 0.000 2.532 1143 R HA 0.380 4.720 4.340 -0.000 0.000 0.297 1143 R C 0.982 177.361 176.300 0.131 0.000 0.984 1143 R CA -0.172 56.020 56.100 0.152 0.000 0.884 1143 R CB 1.610 31.988 30.300 0.129 0.000 1.182 1143 R HN 0.317 nan 8.270 nan 0.000 0.442 1144 G N 1.581 110.482 108.800 0.167 0.000 2.471 1144 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.219 1144 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.219 1144 G C 0.645 175.686 174.900 0.236 0.000 1.125 1144 G CA 0.444 45.684 45.100 0.234 0.000 0.775 1144 G HN 0.518 nan 8.290 nan 0.000 0.548 1145 E N 0.267 120.573 120.200 0.175 0.000 2.409 1145 E HA -0.016 4.334 4.350 -0.000 0.000 0.198 1145 E C 2.105 178.796 176.600 0.151 0.000 1.024 1145 E CA 0.380 56.880 56.400 0.166 0.000 0.861 1145 E CB -0.006 29.751 29.700 0.094 0.000 0.788 1145 E HN 0.481 nan 8.360 nan 0.000 0.521 1146 Q N -0.112 119.748 119.800 0.099 0.000 2.322 1146 Q HA 0.268 4.608 4.340 -0.000 0.000 0.203 1146 Q C -0.384 175.709 176.000 0.154 0.000 0.923 1146 Q CA -0.044 55.790 55.803 0.051 0.000 0.949 1146 Q CB 0.628 29.344 28.738 -0.036 0.000 1.039 1146 Q HN 0.149 nan 8.270 nan 0.000 0.496 1147 A N 0.276 123.208 122.820 0.186 0.000 2.515 1147 A HA 0.578 4.898 4.320 -0.000 0.000 0.298 1147 A C -2.083 175.569 177.584 0.112 0.000 1.059 1147 A CA -0.521 51.481 52.037 -0.057 0.000 0.698 1147 A CB 1.077 19.792 19.000 -0.475 0.000 1.289 1147 A HN 0.235 nan 8.150 nan 0.000 0.404 1148 Y N 3.268 123.370 120.300 -0.330 0.000 2.361 1148 Y HA 0.599 5.148 4.550 -0.000 0.000 0.337 1148 Y C -2.529 173.351 175.900 -0.033 0.000 0.965 1148 Y CA -2.385 55.605 58.100 -0.184 0.000 1.091 1148 Y CB 2.771 40.953 38.460 -0.463 0.000 1.182 1148 Y HN 0.463 nan 8.280 nan 0.000 0.450 1149 P HA 0.115 nan 4.420 nan 0.000 0.260 1149 P C -0.145 176.921 177.300 -0.389 0.000 1.651 1149 P CA 0.344 63.297 63.100 -0.245 0.000 1.139 1149 P CB 1.034 32.536 31.700 -0.329 0.000 1.756 1150 E N 2.455 122.545 120.200 -0.184 0.000 2.112 1150 E HA -0.068 4.282 4.350 -0.000 0.000 0.190 1150 E C -0.341 176.012 176.600 -0.412 0.000 0.979 1150 E CA 0.915 57.168 56.400 -0.245 0.000 0.814 1150 E CB 0.069 29.613 29.700 -0.262 0.000 0.762 1150 E HN 0.388 nan 8.360 nan 0.000 0.460 1151 Y N -0.396 119.920 120.300 0.026 0.000 2.442 1151 Y HA 0.398 4.948 4.550 -0.000 0.000 0.344 1151 Y C -0.900 175.037 175.900 0.061 0.000 0.976 1151 Y CA -1.222 56.915 58.100 0.061 0.000 1.040 1151 Y CB 1.646 40.191 38.460 0.141 0.000 1.228 1151 Y HN -0.092 nan 8.280 nan 0.000 0.451 1152 L N 5.025 126.352 121.223 0.173 0.000 2.298 1152 L HA 0.660 5.000 4.340 -0.000 0.000 0.284 1152 L C -1.329 175.600 176.870 0.099 0.000 1.013 1152 L CA -0.504 54.399 54.840 0.106 0.000 0.824 1152 L CB 0.483 42.562 42.059 0.034 0.000 1.221 1152 L HN 0.549 nan 8.230 nan 0.000 0.418 1153 I N 4.450 125.073 120.570 0.088 0.000 2.362 1153 I HA 0.380 4.550 4.170 -0.000 0.000 0.289 1153 I C -0.276 175.898 176.117 0.095 0.000 0.994 1153 I CA -0.362 60.958 61.300 0.034 0.000 1.158 1153 I CB 1.847 39.815 38.000 -0.054 0.000 1.315 1153 I HN 0.530 nan 8.210 nan 0.000 0.451 1154 T N 6.113 120.703 114.554 0.061 0.000 2.794 1154 T HA 0.620 4.970 4.350 -0.000 0.000 0.280 1154 T C -0.890 173.828 174.700 0.030 0.000 0.987 1154 T CA -0.448 61.667 62.100 0.025 0.000 0.993 1154 T CB 0.832 69.686 68.868 -0.024 0.000 0.939 1154 T HN 0.542 nan 8.240 nan 0.000 0.449 1155 Y N 0.335 120.519 120.300 -0.194 0.000 2.656 1155 Y HA 0.683 5.233 4.550 -0.001 0.000 0.334 1155 Y C -1.403 174.419 175.900 -0.131 0.000 1.179 1155 Y CA -1.466 56.519 58.100 -0.191 0.000 1.050 1155 Y CB 1.272 39.571 38.460 -0.269 0.000 1.308 1155 Y HN 0.441 nan 8.280 nan 0.000 0.456 1156 Q N 2.599 122.400 119.800 0.002 0.000 2.345 1156 Q HA 0.615 4.954 4.340 -0.000 0.000 0.268 1156 Q C -0.691 175.442 176.000 0.222 0.000 1.054 1156 Q CA -1.260 54.552 55.803 0.016 0.000 0.835 1156 Q CB 3.193 31.977 28.738 0.076 0.000 1.339 1156 Q HN 0.740 nan 8.270 nan 0.000 0.447 1157 I N -1.593 119.042 120.570 0.108 0.000 2.638 1157 I HA 0.340 4.510 4.170 -0.000 0.000 0.286 1157 I C -0.420 175.841 176.117 0.240 0.000 1.088 1157 I CA -0.332 60.977 61.300 0.014 0.000 1.397 1157 I CB 0.494 38.248 38.000 -0.410 0.000 1.414 1157 I HN 0.428 nan 8.210 nan 0.000 0.566 1158 M N 4.997 124.726 119.600 0.215 0.000 2.268 1158 M HA 0.399 4.879 4.480 -0.000 0.000 0.344 1158 M C 0.010 176.338 176.300 0.046 0.000 1.106 1158 M CA -0.521 54.862 55.300 0.139 0.000 1.010 1158 M CB 1.628 34.271 32.600 0.071 0.000 1.649 1158 M HN 0.609 nan 8.290 nan 0.000 0.443 1159 R N 3.824 124.054 120.500 -0.451 0.000 2.421 1159 R HA 0.225 4.565 4.340 -0.000 0.000 0.305 1159 R C -2.326 173.827 176.300 -0.245 0.000 1.039 1159 R CA -1.158 54.505 56.100 -0.729 0.000 1.003 1159 R CB 0.214 29.869 30.300 -1.075 0.000 0.959 1159 R HN 0.308 nan 8.270 nan 0.000 0.427 1160 P HA 0.008 nan 4.420 nan 0.000 0.269 1160 P C -0.787 176.470 177.300 -0.071 0.000 1.209 1160 P CA 0.104 63.173 63.100 -0.053 0.000 0.776 1160 P CB 0.695 32.385 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 -0.000 0.000 0.291 1161 E CA 0.000 56.374 56.400 -0.043 0.000 0.976 1161 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 1161 E HN 0.000 nan 8.360 nan 0.000 0.440