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 3mhk_1_A DATA FIRST_RESID 952 DATA SEQUENCE GTILIDLSPD DKEFQSVEEE MQSTVREHRD GGHAGGIFNR YNILKIQKVC DATA SEQUENCE NKKLWERYTH RRKEVSEENH NHANERMLFH GSPFVNAIIH KGFDERHAYI DATA SEQUENCE GGMFGAGIYF AENSSKSNQY VYGIGGGTGC PVHKDRSCYI CHRQLLFCRV DATA SEQUENCE TLGKSFLQFS AMKMAHSPPG 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 3.958 3.960 -0.003 0.000 0.244 952 G C 0.000 174.945 174.900 0.075 0.000 0.946 952 G CA 0.000 45.146 45.100 0.076 0.000 0.502 953 T N 2.020 116.629 114.554 0.091 0.000 2.771 953 T HA 0.650 4.998 4.350 -0.003 0.000 0.291 953 T C -0.329 174.388 174.700 0.027 0.000 0.954 953 T CA 0.260 62.378 62.100 0.030 0.000 1.045 953 T CB 1.494 70.313 68.868 -0.081 0.000 0.917 953 T HN 0.149 nan 8.240 nan 0.000 0.484 954 I N 3.838 124.410 120.570 0.003 0.000 2.433 954 I HA 0.398 4.566 4.170 -0.003 0.000 0.292 954 I C -0.511 175.595 176.117 -0.020 0.000 1.001 954 I CA -0.853 60.450 61.300 0.005 0.000 1.119 954 I CB 1.674 39.679 38.000 0.009 0.000 1.289 954 I HN 0.336 nan 8.210 nan 0.000 0.438 955 L N 6.722 127.939 121.223 -0.009 0.000 2.272 955 L HA 0.489 4.827 4.340 -0.003 0.000 0.289 955 L C -0.551 176.326 176.870 0.012 0.000 1.032 955 L CA -0.567 54.267 54.840 -0.010 0.000 0.810 955 L CB 1.176 43.232 42.059 -0.005 0.000 1.205 955 L HN 0.377 nan 8.230 nan 0.000 0.422 956 I N 2.563 123.143 120.570 0.016 0.000 2.355 956 I HA 0.200 4.368 4.170 -0.003 0.000 0.288 956 I C -0.463 175.690 176.117 0.061 0.000 0.999 956 I CA -0.561 60.758 61.300 0.031 0.000 1.163 956 I CB 1.508 39.520 38.000 0.020 0.000 1.316 956 I HN 0.491 nan 8.210 nan 0.000 0.454 957 D N 6.884 127.324 120.400 0.067 0.000 2.401 957 D HA 0.265 4.903 4.640 -0.003 0.000 0.254 957 D C 0.168 176.537 176.300 0.115 0.000 1.192 957 D CA 0.163 54.220 54.000 0.094 0.000 0.885 957 D CB 0.812 41.658 40.800 0.077 0.000 1.147 957 D HN 0.283 nan 8.370 nan 0.000 0.478 958 L N 1.460 122.792 121.223 0.181 0.000 2.375 958 L HA 0.263 4.601 4.340 -0.003 0.000 0.271 958 L C 0.899 177.888 176.870 0.198 0.000 1.107 958 L CA -0.585 54.388 54.840 0.222 0.000 0.806 958 L CB 1.204 43.460 42.059 0.329 0.000 1.146 958 L HN 0.291 nan 8.230 nan 0.000 0.447 959 S N 2.039 117.773 115.700 0.056 0.000 2.562 959 S HA 0.308 4.776 4.470 -0.003 0.000 0.275 959 S C -1.720 172.579 174.600 -0.501 0.000 1.281 959 S CA -1.355 56.762 58.200 -0.139 0.000 1.045 959 S CB 1.291 64.434 63.200 -0.095 0.000 0.962 959 S HN 0.360 nan 8.310 nan 0.000 0.503 960 P HA -0.047 nan 4.420 nan 0.000 0.223 960 P C 0.167 177.105 177.300 -0.603 0.000 1.144 960 P CA 0.977 63.222 63.100 -1.425 0.000 0.783 960 P CB 0.062 31.258 31.700 -0.840 0.000 0.771 961 D N -1.525 118.683 120.400 -0.320 0.000 2.340 961 D HA 0.008 4.646 4.640 -0.003 0.000 0.220 961 D C 0.065 176.325 176.300 -0.067 0.000 1.039 961 D CA 0.561 54.473 54.000 -0.146 0.000 0.866 961 D CB -0.168 40.572 40.800 -0.101 0.000 0.913 961 D HN 0.201 nan 8.370 nan 0.000 0.523 962 D N 1.107 121.479 120.400 -0.047 0.000 2.350 962 D HA -0.006 4.632 4.640 -0.003 0.000 0.249 962 D C 1.632 177.984 176.300 0.087 0.000 1.119 962 D CA -0.095 53.930 54.000 0.041 0.000 0.886 962 D CB 1.611 42.463 40.800 0.087 0.000 1.195 962 D HN 0.113 nan 8.370 nan 0.000 0.437 963 K N 2.036 122.476 120.400 0.068 0.000 2.152 963 K HA -0.215 4.103 4.320 -0.003 0.000 0.206 963 K C 1.407 178.059 176.600 0.086 0.000 1.048 963 K CA 1.328 57.657 56.287 0.070 0.000 0.933 963 K CB 0.168 32.697 32.500 0.049 0.000 0.721 963 K HN 0.403 nan 8.250 nan 0.000 0.447 964 E N 0.059 120.318 120.200 0.098 0.000 2.047 964 E HA -0.201 4.147 4.350 -0.003 0.000 0.191 964 E C 1.786 178.417 176.600 0.050 0.000 0.987 964 E CA 1.085 57.536 56.400 0.086 0.000 0.799 964 E CB -0.205 29.573 29.700 0.129 0.000 0.752 964 E HN 0.440 nan 8.360 nan 0.000 0.449 965 F N 1.814 121.739 119.950 -0.041 0.000 2.095 965 F HA -0.231 4.293 4.527 -0.004 0.000 0.298 965 F C 2.231 177.983 175.800 -0.081 0.000 1.104 965 F CA 1.964 59.924 58.000 -0.066 0.000 1.232 965 F CB -0.336 38.649 39.000 -0.026 0.000 0.987 965 F HN 0.042 nan 8.300 nan 0.000 0.475 966 Q N -0.261 119.733 119.800 0.325 0.000 2.135 966 Q HA -0.198 4.139 4.340 -0.003 0.000 0.204 966 Q C 2.404 178.425 176.000 0.035 0.000 0.981 966 Q CA 2.184 58.102 55.803 0.192 0.000 0.856 966 Q CB -0.339 28.483 28.738 0.140 0.000 0.902 966 Q HN 0.585 nan 8.270 nan 0.000 0.425 967 S N -0.737 114.960 115.700 -0.004 0.000 2.425 967 S HA -0.030 4.438 4.470 -0.003 0.000 0.225 967 S C 2.050 176.581 174.600 -0.116 0.000 1.024 967 S CA 0.605 58.789 58.200 -0.027 0.000 0.951 967 S CB -0.326 62.881 63.200 0.012 0.000 0.796 967 S HN 0.111 nan 8.310 nan 0.000 0.498 968 V N 2.629 122.398 119.914 -0.241 0.000 2.295 968 V HA -0.177 3.941 4.120 -0.003 0.000 0.246 968 V C 2.844 178.686 176.094 -0.421 0.000 1.049 968 V CA 2.237 64.269 62.300 -0.447 0.000 1.024 968 V CB -0.878 30.559 31.823 -0.643 0.000 0.648 968 V HN 0.650 nan 8.190 nan 0.000 0.447 969 E N 0.388 120.371 120.200 -0.362 0.000 2.038 969 E HA -0.339 4.008 4.350 -0.003 0.000 0.195 969 E C 2.188 178.712 176.600 -0.126 0.000 1.000 969 E CA 1.927 58.171 56.400 -0.260 0.000 0.803 969 E CB -0.149 29.460 29.700 -0.152 0.000 0.750 969 E HN 0.628 nan 8.360 nan 0.000 0.448 970 E N 0.626 120.782 120.200 -0.073 0.000 2.085 970 E HA -0.232 4.116 4.350 -0.003 0.000 0.194 970 E C 1.939 178.523 176.600 -0.028 0.000 0.994 970 E CA 1.712 58.097 56.400 -0.025 0.000 0.801 970 E CB -0.102 29.598 29.700 0.001 0.000 0.743 970 E HN 0.259 nan 8.360 nan 0.000 0.453 971 E N -0.104 120.053 120.200 -0.072 0.000 2.051 971 E HA -0.185 4.163 4.350 -0.003 0.000 0.192 971 E C 2.030 178.646 176.600 0.026 0.000 0.991 971 E CA 1.396 57.788 56.400 -0.014 0.000 0.799 971 E CB -0.506 29.126 29.700 -0.114 0.000 0.748 971 E HN 0.380 nan 8.360 nan 0.000 0.449 972 M N 1.003 120.547 119.600 -0.094 0.000 2.073 972 M HA -0.212 4.266 4.480 -0.003 0.000 0.258 972 M C 1.954 178.248 176.300 -0.010 0.000 1.070 972 M CA 1.651 56.836 55.300 -0.192 0.000 1.103 972 M CB -0.078 32.336 32.600 -0.310 0.000 1.321 972 M HN -0.095 nan 8.290 nan 0.000 0.405 973 Q N -0.489 119.336 119.800 0.043 0.000 2.083 973 Q HA -0.061 4.277 4.340 -0.003 0.000 0.198 973 Q C 2.302 178.327 176.000 0.041 0.000 0.969 973 Q CA 1.951 57.810 55.803 0.093 0.000 0.838 973 Q CB -0.696 28.079 28.738 0.063 0.000 0.900 973 Q HN 0.794 nan 8.270 nan 0.000 0.436 974 S N 0.183 115.902 115.700 0.032 0.000 2.489 974 S HA -0.051 4.417 4.470 -0.003 0.000 0.228 974 S C 1.797 176.421 174.600 0.040 0.000 0.995 974 S CA 1.154 59.373 58.200 0.032 0.000 0.934 974 S CB -0.363 62.859 63.200 0.038 0.000 0.771 974 S HN 0.412 nan 8.310 nan 0.000 0.522 975 T N -0.390 114.193 114.554 0.048 0.000 3.122 975 T HA 0.360 4.708 4.350 -0.003 0.000 0.250 975 T C 0.362 175.081 174.700 0.032 0.000 1.067 975 T CA -0.386 61.754 62.100 0.066 0.000 0.966 975 T CB -0.410 68.541 68.868 0.139 0.000 1.002 975 T HN 0.132 nan 8.240 nan 0.000 0.542 976 V N 3.052 122.975 119.914 0.014 0.000 2.655 976 V HA 0.366 4.484 4.120 -0.003 0.000 0.300 976 V C 0.366 176.424 176.094 -0.060 0.000 1.044 976 V CA -0.213 62.083 62.300 -0.006 0.000 1.095 976 V CB 0.242 32.023 31.823 -0.070 0.000 0.952 976 V HN 0.462 nan 8.190 nan 0.000 0.485 977 R N 2.761 123.199 120.500 -0.103 0.000 2.867 977 R HA 0.497 4.835 4.340 -0.003 0.000 0.268 977 R C -0.635 175.469 176.300 -0.326 0.000 1.014 977 R CA -0.927 55.045 56.100 -0.213 0.000 0.946 977 R CB 1.660 31.810 30.300 -0.250 0.000 1.208 977 R HN 0.754 nan 8.270 nan 0.000 0.477 978 E N 1.772 121.795 120.200 -0.294 0.000 2.167 978 E HA 0.144 4.492 4.350 -0.003 0.000 0.284 978 E C -0.613 175.814 176.600 -0.288 0.000 1.016 978 E CA -0.325 55.928 56.400 -0.246 0.000 0.817 978 E CB 0.545 30.149 29.700 -0.160 0.000 1.080 978 E HN 0.323 nan 8.360 nan 0.000 0.397 979 H N 3.349 122.361 119.070 -0.097 0.000 2.551 979 H HA 0.155 4.709 4.556 -0.003 0.000 0.358 979 H C 0.738 176.050 175.328 -0.027 0.000 1.151 979 H CA -0.061 55.963 56.048 -0.041 0.000 1.374 979 H CB 1.275 31.022 29.762 -0.026 0.000 1.473 979 H HN 0.540 nan 8.280 nan 0.000 0.574 980 R N 0.544 121.093 120.500 0.083 0.000 2.276 980 R HA -0.084 4.254 4.340 -0.003 0.000 0.203 980 R C 0.841 177.170 176.300 0.048 0.000 1.017 980 R CA 0.952 57.078 56.100 0.042 0.000 1.010 980 R CB 0.094 30.413 30.300 0.033 0.000 0.900 980 R HN 0.613 nan 8.270 nan 0.000 0.469 981 D N -0.440 120.006 120.400 0.076 0.000 2.349 981 D HA 0.012 4.650 4.640 -0.003 0.000 0.224 981 D C 1.015 177.358 176.300 0.070 0.000 1.029 981 D CA 0.646 54.678 54.000 0.054 0.000 0.879 981 D CB -0.010 40.823 40.800 0.055 0.000 0.906 981 D HN 0.173 nan 8.370 nan 0.000 0.528 982 G N -0.269 108.570 108.800 0.064 0.000 2.176 982 G HA2 -0.106 3.852 3.960 -0.003 0.000 0.252 982 G HA3 -0.106 3.852 3.960 -0.003 0.000 0.252 982 G C 1.131 176.072 174.900 0.067 0.000 1.024 982 G CA 0.438 45.570 45.100 0.054 0.000 0.755 982 G HN 1.364 nan 8.290 nan 0.000 0.507 983 G N -1.537 107.307 108.800 0.074 0.000 2.159 983 G HA2 -0.340 3.618 3.960 -0.003 0.000 0.256 983 G HA3 -0.340 3.618 3.960 -0.003 0.000 0.256 983 G C 0.931 175.869 174.900 0.063 0.000 0.977 983 G CA 1.491 46.629 45.100 0.063 0.000 0.652 983 G HN 1.291 nan 8.290 nan 0.000 0.531 984 H N 0.399 119.464 119.070 -0.009 0.000 2.289 984 H HA -0.069 4.485 4.556 -0.003 0.000 0.296 984 H C 2.729 178.030 175.328 -0.045 0.000 1.091 984 H CA 2.686 58.720 56.048 -0.023 0.000 1.274 984 H CB -0.182 29.565 29.762 -0.025 0.000 1.364 984 H HN 0.665 nan 8.280 nan 0.000 0.490 985 A N -0.263 122.578 122.820 0.036 0.000 1.854 985 A HA 0.008 4.326 4.320 -0.003 0.000 0.214 985 A C 2.638 180.161 177.584 -0.102 0.000 1.192 985 A CA 1.470 53.463 52.037 -0.073 0.000 0.611 985 A CB -0.855 18.062 19.000 -0.139 0.000 0.832 985 A HN 0.546 nan 8.150 nan 0.000 0.442 986 G N -2.210 106.554 108.800 -0.060 0.000 2.833 986 G HA2 0.476 4.434 3.960 -0.003 0.000 0.210 986 G HA3 0.476 4.434 3.960 -0.003 0.000 0.210 986 G C 0.740 175.725 174.900 0.142 0.000 1.139 986 G CA 0.672 45.785 45.100 0.023 0.000 0.771 986 G HN 1.708 nan 8.290 nan 0.000 0.535 987 G N -0.485 108.384 108.800 0.116 0.000 2.497 987 G HA2 -0.045 3.913 3.960 -0.003 0.000 0.686 987 G HA3 -0.045 3.913 3.960 -0.003 0.000 0.686 987 G C -0.832 174.230 174.900 0.270 0.000 1.288 987 G CA -0.762 44.418 45.100 0.133 0.000 0.899 987 G HN 0.422 nan 8.290 nan 0.000 0.608 988 I N 1.320 122.045 120.570 0.259 0.000 2.312 988 I HA 0.685 4.853 4.170 -0.003 0.000 0.290 988 I C 0.241 176.617 176.117 0.432 0.000 1.008 988 I CA -0.398 61.044 61.300 0.235 0.000 1.226 988 I CB 0.479 38.587 38.000 0.180 0.000 1.371 988 I HN 0.683 nan 8.210 nan 0.000 0.468 989 F N 4.143 124.147 119.950 0.090 0.000 2.744 989 F HA 0.459 4.984 4.527 -0.002 0.000 0.311 989 F C -0.465 175.312 175.800 -0.038 0.000 1.144 989 F CA -1.002 57.026 58.000 0.047 0.000 0.938 989 F CB 0.773 39.806 39.000 0.055 0.000 1.292 989 F HN 0.124 nan 8.300 nan 0.000 0.444 990 N N 0.448 119.159 118.700 0.019 0.000 2.294 990 N HA 0.143 4.881 4.740 -0.003 0.000 0.186 990 N C -0.324 175.175 175.510 -0.018 0.000 1.107 990 N CA 0.258 53.255 53.050 -0.088 0.000 0.884 990 N CB 0.523 38.979 38.487 -0.052 0.000 1.030 990 N HN 0.788 nan 8.380 nan 0.000 0.482 991 R N -1.210 119.351 120.500 0.101 0.000 2.747 991 R HA 0.339 4.677 4.340 -0.003 0.000 0.272 991 R C -1.597 174.609 176.300 -0.157 0.000 1.032 991 R CA -0.641 55.413 56.100 -0.077 0.000 0.896 991 R CB 0.646 30.932 30.300 -0.024 0.000 1.253 991 R HN -0.227 nan 8.270 nan 0.000 0.461 992 Y N -0.381 119.959 120.300 0.066 0.000 2.567 992 Y HA 0.397 4.945 4.550 -0.003 0.000 0.333 992 Y C 0.031 175.947 175.900 0.028 0.000 1.106 992 Y CA -1.149 56.955 58.100 0.007 0.000 1.157 992 Y CB 1.299 39.723 38.460 -0.060 0.000 1.277 992 Y HN 0.575 nan 8.280 nan 0.000 0.490 993 N N 1.903 120.736 118.700 0.221 0.000 2.500 993 N HA 0.231 4.969 4.740 -0.003 0.000 0.236 993 N C -1.476 174.106 175.510 0.120 0.000 1.022 993 N CA -0.256 52.870 53.050 0.127 0.000 0.935 993 N CB 0.124 38.652 38.487 0.068 0.000 1.147 993 N HN 0.425 nan 8.380 nan 0.000 0.512 994 I N 5.205 125.840 120.570 0.107 0.000 2.337 994 I HA 0.084 4.252 4.170 -0.003 0.000 0.291 994 I C 1.362 177.537 176.117 0.097 0.000 1.046 994 I CA -0.037 61.305 61.300 0.070 0.000 1.324 994 I CB 0.673 38.678 38.000 0.010 0.000 1.409 994 I HN 0.528 nan 8.210 nan 0.000 0.494 995 L N 5.030 126.282 121.223 0.048 0.000 2.316 995 L HA 0.197 4.535 4.340 -0.003 0.000 0.207 995 L C 0.809 177.749 176.870 0.117 0.000 1.070 995 L CA 0.600 55.461 54.840 0.035 0.000 0.820 995 L CB 0.103 42.098 42.059 -0.106 0.000 0.992 995 L HN 0.514 nan 8.230 nan 0.000 0.466 996 K N 0.432 120.897 120.400 0.110 0.000 2.561 996 K HA 0.529 4.847 4.320 -0.003 0.000 0.254 996 K C -1.604 175.035 176.600 0.066 0.000 0.942 996 K CA -0.337 56.035 56.287 0.141 0.000 0.818 996 K CB 2.566 35.121 32.500 0.091 0.000 1.306 996 K HN -0.106 nan 8.250 nan 0.000 0.435 997 I N 3.342 123.962 120.570 0.083 0.000 2.447 997 I HA 0.289 4.457 4.170 -0.003 0.000 0.287 997 I C -0.784 175.401 176.117 0.113 0.000 1.023 997 I CA -0.717 60.565 61.300 -0.030 0.000 1.083 997 I CB 2.117 39.893 38.000 -0.373 0.000 1.245 997 I HN 0.436 nan 8.210 nan 0.000 0.434 998 Q N 4.996 124.871 119.800 0.124 0.000 2.353 998 Q HA 0.434 4.772 4.340 -0.003 0.000 0.268 998 Q C -0.885 175.199 176.000 0.141 0.000 1.045 998 Q CA -0.980 54.897 55.803 0.123 0.000 0.811 998 Q CB 3.273 32.053 28.738 0.071 0.000 1.305 998 Q HN 0.374 nan 8.270 nan 0.000 0.447 999 K N 1.431 121.892 120.400 0.103 0.000 2.276 999 K HA 0.322 4.640 4.320 -0.003 0.000 0.283 999 K C -1.025 175.533 176.600 -0.069 0.000 1.044 999 K CA -0.316 55.964 56.287 -0.012 0.000 0.944 999 K CB 0.795 33.286 32.500 -0.016 0.000 1.012 999 K HN 0.341 nan 8.250 nan 0.000 0.472 1000 V N 5.045 124.879 119.914 -0.135 0.000 2.383 1000 V HA 0.173 4.291 4.120 -0.003 0.000 0.275 1000 V C -0.454 175.614 176.094 -0.043 0.000 1.036 1000 V CA -0.846 61.376 62.300 -0.129 0.000 0.889 1000 V CB 0.966 32.644 31.823 -0.242 0.000 0.985 1000 V HN 0.869 nan 8.190 nan 0.000 0.459 1001 C N 6.879 126.165 119.300 -0.024 0.000 2.321 1001 C HA 0.589 5.047 4.460 -0.003 0.000 0.323 1001 C C -0.354 174.670 174.990 0.058 0.000 1.191 1001 C CA -0.509 58.515 59.018 0.010 0.000 1.455 1001 C CB -0.524 27.190 27.740 -0.043 0.000 2.083 1001 C HN 0.913 nan 8.230 nan 0.000 0.442 1002 N N 4.631 123.436 118.700 0.175 0.000 2.549 1002 N HA 0.195 4.933 4.740 -0.003 0.000 0.281 1002 N C 0.372 176.029 175.510 0.246 0.000 1.084 1002 N CA -0.223 52.932 53.050 0.175 0.000 0.862 1002 N CB 1.467 40.044 38.487 0.151 0.000 1.333 1002 N HN 0.855 nan 8.380 nan 0.000 0.523 1003 K N 3.107 123.604 120.400 0.160 0.000 2.057 1003 K HA -0.091 4.227 4.320 -0.003 0.000 0.206 1003 K C 1.483 178.205 176.600 0.204 0.000 1.050 1003 K CA 1.193 57.586 56.287 0.176 0.000 0.935 1003 K CB 0.224 32.789 32.500 0.108 0.000 0.715 1003 K HN 0.397 nan 8.250 nan 0.000 0.439 1004 K N 0.675 121.168 120.400 0.156 0.000 2.032 1004 K HA -0.114 4.204 4.320 -0.003 0.000 0.209 1004 K C 2.118 178.820 176.600 0.170 0.000 1.048 1004 K CA 1.489 57.853 56.287 0.128 0.000 0.927 1004 K CB -0.078 32.480 32.500 0.096 0.000 0.712 1004 K HN 0.131 nan 8.250 nan 0.000 0.441 1005 L N -0.350 121.019 121.223 0.244 0.000 2.056 1005 L HA -0.190 4.148 4.340 -0.003 0.000 0.207 1005 L C 2.420 179.553 176.870 0.438 0.000 1.078 1005 L CA 1.148 56.186 54.840 0.329 0.000 0.749 1005 L CB -0.537 41.731 42.059 0.349 0.000 0.901 1005 L HN 0.507 nan 8.230 nan 0.000 0.433 1006 W N 1.646 123.059 121.300 0.189 0.000 2.335 1006 W HA -0.218 4.440 4.660 -0.004 0.000 0.311 1006 W C 2.129 178.660 176.519 0.021 0.000 1.213 1006 W CA 1.739 59.014 57.345 -0.117 0.000 1.274 1006 W CB 0.024 29.300 29.460 -0.308 0.000 1.148 1006 W HN 0.233 nan 8.180 nan 0.000 0.498 1007 E N -0.120 120.097 120.200 0.030 0.000 2.110 1007 E HA -0.219 4.129 4.350 -0.003 0.000 0.193 1007 E C 2.249 178.800 176.600 -0.082 0.000 0.988 1007 E CA 1.105 57.455 56.400 -0.084 0.000 0.804 1007 E CB -0.272 29.435 29.700 0.013 0.000 0.745 1007 E HN 0.286 nan 8.360 nan 0.000 0.458 1008 R N -0.012 120.489 120.500 0.002 0.000 2.081 1008 R HA -0.172 4.166 4.340 -0.003 0.000 0.235 1008 R C 2.309 178.613 176.300 0.006 0.000 1.131 1008 R CA 1.318 57.431 56.100 0.022 0.000 0.960 1008 R CB -0.515 29.829 30.300 0.073 0.000 0.856 1008 R HN 0.322 nan 8.270 nan 0.000 0.436 1009 Y N 2.118 122.345 120.300 -0.121 0.000 2.181 1009 Y HA -0.252 4.296 4.550 -0.003 0.000 0.288 1009 Y C 2.616 178.288 175.900 -0.380 0.000 1.146 1009 Y CA 2.165 60.138 58.100 -0.211 0.000 1.164 1009 Y CB -0.264 38.081 38.460 -0.192 0.000 0.982 1009 Y HN 0.123 nan 8.280 nan 0.000 0.515 1010 T N -2.558 111.609 114.554 -0.644 0.000 2.904 1010 T HA -0.214 4.134 4.350 -0.003 0.000 0.267 1010 T C 1.952 176.403 174.700 -0.415 0.000 1.059 1010 T CA 1.513 63.208 62.100 -0.675 0.000 1.137 1010 T CB -0.851 67.611 68.868 -0.677 0.000 0.879 1010 T HN 0.608 nan 8.240 nan 0.000 0.467 1011 H N 1.478 120.339 119.070 -0.348 0.000 2.326 1011 H HA 0.018 4.572 4.556 -0.003 0.000 0.301 1011 H C 2.595 177.771 175.328 -0.254 0.000 1.081 1011 H CA 1.798 57.702 56.048 -0.241 0.000 1.334 1011 H CB -0.066 29.599 29.762 -0.161 0.000 1.385 1011 H HN 0.247 nan 8.280 nan 0.000 0.504 1012 R N 1.348 121.711 120.500 -0.229 0.000 2.092 1012 R HA -0.069 4.269 4.340 -0.003 0.000 0.231 1012 R C 2.662 178.713 176.300 -0.415 0.000 1.119 1012 R CA 1.522 57.455 56.100 -0.280 0.000 0.970 1012 R CB -0.641 29.555 30.300 -0.173 0.000 0.864 1012 R HN 0.299 nan 8.270 nan 0.000 0.440 1013 R N 0.313 120.474 120.500 -0.565 0.000 2.081 1013 R HA -0.140 4.198 4.340 -0.003 0.000 0.235 1013 R C 2.084 178.131 176.300 -0.421 0.000 1.131 1013 R CA 1.979 57.737 56.100 -0.571 0.000 0.960 1013 R CB -0.215 29.641 30.300 -0.741 0.000 0.856 1013 R HN 0.195 nan 8.270 nan 0.000 0.436 1014 K N 0.549 120.712 120.400 -0.394 0.000 2.032 1014 K HA -0.199 4.119 4.320 -0.003 0.000 0.209 1014 K C 1.810 178.220 176.600 -0.317 0.000 1.048 1014 K CA 2.070 58.165 56.287 -0.321 0.000 0.927 1014 K CB -0.012 32.301 32.500 -0.312 0.000 0.712 1014 K HN 0.297 nan 8.250 nan 0.000 0.441 1015 E N -0.007 119.970 120.200 -0.371 0.000 2.038 1015 E HA -0.203 4.145 4.350 -0.003 0.000 0.195 1015 E C 2.052 178.472 176.600 -0.299 0.000 1.000 1015 E CA 1.612 57.826 56.400 -0.310 0.000 0.803 1015 E CB -0.112 29.409 29.700 -0.299 0.000 0.750 1015 E HN 0.108 nan 8.360 nan 0.000 0.448 1016 V N 1.030 120.714 119.914 -0.384 0.000 2.332 1016 V HA -0.279 3.839 4.120 -0.003 0.000 0.248 1016 V C 2.499 178.325 176.094 -0.446 0.000 1.055 1016 V CA 1.993 63.947 62.300 -0.577 0.000 1.038 1016 V CB -0.470 30.981 31.823 -0.620 0.000 0.651 1016 V HN 0.277 nan 8.190 nan 0.000 0.450 1017 S N -0.547 114.956 115.700 -0.327 0.000 2.356 1017 S HA -0.243 4.225 4.470 -0.003 0.000 0.223 1017 S C 1.939 176.440 174.600 -0.166 0.000 1.032 1017 S CA 1.972 60.038 58.200 -0.224 0.000 1.005 1017 S CB -0.271 62.814 63.200 -0.192 0.000 0.867 1017 S HN 0.733 nan 8.310 nan 0.000 0.449 1018 E N 0.424 120.520 120.200 -0.173 0.000 2.204 1018 E HA -0.099 4.249 4.350 -0.003 0.000 0.194 1018 E C 1.668 178.181 176.600 -0.145 0.000 0.989 1018 E CA 1.048 57.367 56.400 -0.136 0.000 0.824 1018 E CB -0.080 29.541 29.700 -0.132 0.000 0.756 1018 E HN 0.665 nan 8.360 nan 0.000 0.477 1019 E N 0.379 120.482 120.200 -0.161 0.000 2.494 1019 E HA -0.028 4.320 4.350 -0.003 0.000 0.193 1019 E C 0.308 176.828 176.600 -0.133 0.000 1.074 1019 E CA 0.040 56.369 56.400 -0.118 0.000 0.867 1019 E CB 0.118 29.812 29.700 -0.009 0.000 0.924 1019 E HN 0.011 nan 8.360 nan 0.000 0.502 1020 N N -0.133 118.460 118.700 -0.179 0.000 2.595 1020 N HA -0.019 4.719 4.740 -0.003 0.000 0.291 1020 N C -1.173 174.302 175.510 -0.059 0.000 1.706 1020 N CA -0.175 52.788 53.050 -0.145 0.000 0.867 1020 N CB -0.042 38.430 38.487 -0.024 0.000 1.414 1020 N HN 0.037 nan 8.380 nan 0.000 0.492 1021 H N 0.724 119.798 119.070 0.006 0.000 2.819 1021 H HA -0.169 4.385 4.556 -0.003 0.000 0.315 1021 H C -0.214 175.123 175.328 0.014 0.000 1.242 1021 H CA 0.967 57.018 56.048 0.006 0.000 1.157 1021 H CB -1.685 28.084 29.762 0.011 0.000 1.451 1021 H HN 0.492 nan 8.280 nan 0.000 0.430 1022 N N -0.814 117.917 118.700 0.053 0.000 2.714 1022 N HA -0.234 4.504 4.740 -0.003 0.000 0.250 1022 N C -0.093 175.470 175.510 0.090 0.000 1.117 1022 N CA 1.443 54.512 53.050 0.032 0.000 0.719 1022 N CB -1.381 37.124 38.487 0.030 0.000 1.081 1022 N HN 0.820 nan 8.380 nan 0.000 0.557 1023 H N -0.662 118.390 119.070 -0.030 0.000 2.708 1023 H HA 0.473 5.027 4.556 -0.003 0.000 0.320 1023 H C 0.804 176.086 175.328 -0.077 0.000 0.991 1023 H CA 0.182 56.209 56.048 -0.035 0.000 1.243 1023 H CB 1.113 30.877 29.762 0.003 0.000 1.446 1023 H HN 0.140 nan 8.280 nan 0.000 0.502 1024 A N 4.163 126.775 122.820 -0.346 0.000 2.119 1024 A HA -0.125 4.193 4.320 -0.003 0.000 0.216 1024 A C 1.086 178.369 177.584 -0.501 0.000 1.152 1024 A CA 0.686 52.494 52.037 -0.382 0.000 0.708 1024 A CB -0.253 18.568 19.000 -0.298 0.000 0.805 1024 A HN 0.906 nan 8.150 nan 0.000 0.460 1025 N N -0.023 118.109 118.700 -0.946 0.000 2.671 1025 N HA -0.180 4.558 4.740 -0.003 0.000 0.261 1025 N C -0.338 174.987 175.510 -0.310 0.000 1.053 1025 N CA 1.104 53.738 53.050 -0.693 0.000 0.732 1025 N CB -1.497 36.756 38.487 -0.390 0.000 0.887 1025 N HN 0.777 nan 8.380 nan 0.000 0.546 1026 E N 1.113 121.170 120.200 -0.239 0.000 2.249 1026 E HA 0.420 4.768 4.350 -0.003 0.000 0.280 1026 E C -0.240 176.278 176.600 -0.138 0.000 1.016 1026 E CA -0.414 55.896 56.400 -0.150 0.000 0.830 1026 E CB 0.675 30.327 29.700 -0.081 0.000 1.081 1026 E HN 0.333 nan 8.360 nan 0.000 0.395 1027 R N 2.939 123.324 120.500 -0.191 0.000 2.808 1027 R HA 0.398 4.736 4.340 -0.003 0.000 0.272 1027 R C -0.761 175.358 176.300 -0.302 0.000 0.995 1027 R CA -1.093 54.877 56.100 -0.217 0.000 0.917 1027 R CB 1.444 31.586 30.300 -0.264 0.000 1.217 1027 R HN 0.497 nan 8.270 nan 0.000 0.471 1028 M N 3.119 122.519 119.600 -0.335 0.000 2.120 1028 M HA 0.406 4.884 4.480 -0.003 0.000 0.354 1028 M C -0.699 175.264 176.300 -0.562 0.000 1.287 1028 M CA 0.084 55.006 55.300 -0.631 0.000 1.103 1028 M CB 0.205 32.292 32.600 -0.856 0.000 1.623 1028 M HN 0.436 nan 8.290 nan 0.000 0.471 1029 L N 2.361 123.249 121.223 -0.558 0.000 2.376 1029 L HA 0.632 4.970 4.340 -0.003 0.000 0.258 1029 L C -0.955 175.892 176.870 -0.038 0.000 1.013 1029 L CA -0.774 53.948 54.840 -0.196 0.000 0.822 1029 L CB 2.248 44.248 42.059 -0.098 0.000 1.388 1029 L HN 0.379 nan 8.230 nan 0.000 0.413 1030 F N -0.451 119.773 119.950 0.457 0.000 2.379 1030 F HA 0.454 4.978 4.527 -0.004 0.000 0.332 1030 F C 0.049 176.129 175.800 0.466 0.000 1.096 1030 F CA -0.258 58.016 58.000 0.457 0.000 1.105 1030 F CB 0.994 40.179 39.000 0.309 0.000 1.189 1030 F HN 0.366 nan 8.300 nan 0.000 0.515 1031 H N 0.270 119.613 119.070 0.454 0.000 2.782 1031 H HA 0.612 5.166 4.556 -0.004 0.000 0.347 1031 H C -0.593 174.846 175.328 0.185 0.000 1.038 1031 H CA -0.676 55.501 56.048 0.215 0.000 1.255 1031 H CB 1.413 31.257 29.762 0.136 0.000 1.623 1031 H HN 0.748 nan 8.280 nan 0.000 0.525 1032 G N 2.295 110.879 108.800 -0.359 0.000 2.416 1032 G HA2 0.515 4.473 3.960 -0.003 0.000 0.329 1032 G HA3 0.515 4.473 3.960 -0.003 0.000 0.329 1032 G C -1.288 173.380 174.900 -0.386 0.000 1.173 1032 G CA -0.452 44.513 45.100 -0.225 0.000 0.929 1032 G HN 0.666 nan 8.290 nan 0.000 0.475 1033 S N 1.529 117.105 115.700 -0.207 0.000 2.578 1033 S HA 0.525 4.993 4.470 -0.003 0.000 0.285 1033 S C -2.511 171.960 174.600 -0.214 0.000 1.126 1033 S CA -0.726 57.379 58.200 -0.158 0.000 0.878 1033 S CB 2.062 65.302 63.200 0.065 0.000 1.091 1033 S HN 0.202 nan 8.310 nan 0.000 0.450 1034 P HA 0.148 nan 4.420 nan 0.000 0.231 1034 P C 0.184 177.199 177.300 -0.475 0.000 1.158 1034 P CA 0.732 63.528 63.100 -0.507 0.000 0.763 1034 P CB -0.211 31.060 31.700 -0.715 0.000 0.805 1035 F N -2.430 117.550 119.950 0.050 0.000 2.647 1035 F HA 0.139 4.662 4.527 -0.006 0.000 0.300 1035 F C 1.861 177.611 175.800 -0.083 0.000 1.106 1035 F CA -0.415 57.605 58.000 0.032 0.000 1.313 1035 F CB -0.973 38.108 39.000 0.135 0.000 1.007 1035 F HN -0.306 nan 8.300 nan 0.000 0.536 1036 V N 0.360 120.301 119.914 0.045 0.000 2.469 1036 V HA -0.343 3.775 4.120 -0.003 0.000 0.251 1036 V C 2.372 178.443 176.094 -0.039 0.000 1.064 1036 V CA 2.266 64.554 62.300 -0.020 0.000 1.066 1036 V CB -0.619 31.204 31.823 0.000 0.000 0.667 1036 V HN 0.432 nan 8.190 nan 0.000 0.461 1037 N N 0.227 118.949 118.700 0.037 0.000 2.142 1037 N HA -0.114 4.624 4.740 -0.003 0.000 0.186 1037 N C 1.777 177.375 175.510 0.147 0.000 1.023 1037 N CA 1.483 54.592 53.050 0.099 0.000 0.852 1037 N CB -0.303 38.260 38.487 0.127 0.000 0.998 1037 N HN 0.408 nan 8.380 nan 0.000 0.424 1038 A N 0.390 123.278 122.820 0.114 0.000 1.930 1038 A HA -0.050 4.268 4.320 -0.003 0.000 0.217 1038 A C 2.211 179.775 177.584 -0.032 0.000 1.175 1038 A CA 0.997 53.101 52.037 0.111 0.000 0.627 1038 A CB -0.721 18.401 19.000 0.203 0.000 0.815 1038 A HN 0.387 nan 8.150 nan 0.000 0.443 1039 I N 0.452 120.861 120.570 -0.268 0.000 2.179 1039 I HA -0.257 3.911 4.170 -0.003 0.000 0.242 1039 I C 2.433 178.305 176.117 -0.409 0.000 1.088 1039 I CA 1.830 62.798 61.300 -0.552 0.000 1.357 1039 I CB -0.417 37.050 38.000 -0.887 0.000 1.051 1039 I HN 0.555 nan 8.210 nan 0.000 0.409 1040 I N -1.818 118.555 120.570 -0.328 0.000 2.830 1040 I HA -0.192 3.976 4.170 -0.003 0.000 0.263 1040 I C 2.057 177.934 176.117 -0.399 0.000 1.230 1040 I CA 1.602 62.672 61.300 -0.383 0.000 1.480 1040 I CB -0.669 37.104 38.000 -0.378 0.000 1.095 1040 I HN 0.209 nan 8.210 nan 0.000 0.455 1041 H N 1.155 120.165 119.070 -0.101 0.000 2.486 1041 H HA 0.237 4.794 4.556 0.002 0.000 0.287 1041 H C 1.425 176.735 175.328 -0.030 0.000 1.010 1041 H CA 0.764 56.782 56.048 -0.049 0.000 1.324 1041 H CB 0.395 30.144 29.762 -0.023 0.000 1.446 1041 H HN 0.215 nan 8.280 nan 0.000 0.537 1042 K N -0.385 120.054 120.400 0.066 0.000 2.481 1042 K HA 0.281 4.599 4.320 -0.003 0.000 0.210 1042 K C 0.249 176.875 176.600 0.043 0.000 1.161 1042 K CA 0.547 56.872 56.287 0.064 0.000 1.023 1042 K CB 2.366 34.916 32.500 0.084 0.000 0.971 1042 K HN 0.361 nan 8.250 nan 0.000 0.577 1043 G N 1.695 110.470 108.800 -0.042 0.000 2.655 1043 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.680 1043 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.680 1043 G C -0.908 173.973 174.900 -0.033 0.000 1.302 1043 G CA -1.020 44.047 45.100 -0.055 0.000 0.872 1043 G HN 0.034 nan 8.290 nan 0.000 0.540 1044 F N 2.212 122.234 119.950 0.119 0.000 2.504 1044 F HA 0.498 5.024 4.527 -0.000 0.000 0.369 1044 F C 1.077 177.021 175.800 0.240 0.000 1.082 1044 F CA 1.077 59.224 58.000 0.244 0.000 1.216 1044 F CB 1.190 40.274 39.000 0.140 0.000 1.108 1044 F HN 0.845 nan 8.300 nan 0.000 0.554 1045 D N 0.231 120.887 120.400 0.426 0.000 2.798 1045 D HA 0.209 4.847 4.640 -0.003 0.000 0.308 1045 D C 0.256 176.525 176.300 -0.053 0.000 1.187 1045 D CA -0.704 53.352 54.000 0.092 0.000 1.033 1045 D CB 0.374 41.168 40.800 -0.010 0.000 1.445 1045 D HN 0.313 nan 8.370 nan 0.000 0.550 1046 E N -0.171 119.979 120.200 -0.083 0.000 2.482 1046 E HA -0.038 4.310 4.350 -0.003 0.000 0.196 1046 E C 1.392 177.907 176.600 -0.142 0.000 1.047 1046 E CA 0.296 56.665 56.400 -0.051 0.000 0.869 1046 E CB -0.274 29.428 29.700 0.004 0.000 0.836 1046 E HN 0.440 nan 8.360 nan 0.000 0.520 1047 R N 0.224 120.503 120.500 -0.369 0.000 2.189 1047 R HA -0.031 4.307 4.340 -0.003 0.000 0.223 1047 R C 1.147 177.192 176.300 -0.425 0.000 1.092 1047 R CA 1.180 56.994 56.100 -0.478 0.000 0.989 1047 R CB -0.265 29.630 30.300 -0.675 0.000 0.876 1047 R HN 0.472 nan 8.270 nan 0.000 0.457 1048 H N -0.783 118.277 119.070 -0.017 0.000 2.551 1048 H HA 0.308 4.862 4.556 -0.005 0.000 0.271 1048 H C 0.277 175.747 175.328 0.237 0.000 0.984 1048 H CA -0.399 55.746 56.048 0.161 0.000 1.164 1048 H CB 0.536 30.462 29.762 0.273 0.000 1.437 1048 H HN 0.120 nan 8.280 nan 0.000 0.550 1049 A N 1.004 123.963 122.820 0.231 0.000 2.371 1049 A HA 0.113 4.431 4.320 -0.003 0.000 0.257 1049 A C -0.803 176.973 177.584 0.320 0.000 1.089 1049 A CA -0.310 51.877 52.037 0.251 0.000 0.794 1049 A CB -0.054 19.052 19.000 0.177 0.000 1.029 1049 A HN 0.589 nan 8.150 nan 0.000 0.488 1050 Y N 3.922 124.329 120.300 0.177 0.000 2.518 1050 Y HA 0.267 4.815 4.550 -0.003 0.000 0.344 1050 Y C 0.502 176.439 175.900 0.062 0.000 0.982 1050 Y CA -1.188 56.940 58.100 0.046 0.000 1.234 1050 Y CB 0.389 38.703 38.460 -0.244 0.000 1.114 1050 Y HN 0.578 nan 8.280 nan 0.000 0.515 1051 I N 4.505 125.211 120.570 0.225 0.000 2.353 1051 I HA -0.121 4.047 4.170 -0.003 0.000 0.248 1051 I C 2.184 178.241 176.117 -0.101 0.000 1.119 1051 I CA 1.317 62.663 61.300 0.076 0.000 1.417 1051 I CB -1.237 36.828 38.000 0.109 0.000 1.078 1051 I HN 0.815 nan 8.210 nan 0.000 0.421 1052 G N 0.733 109.400 108.800 -0.221 0.000 3.124 1052 G HA2 0.179 4.137 3.960 -0.003 0.000 0.212 1052 G HA3 0.179 4.137 3.960 -0.003 0.000 0.212 1052 G C 0.919 175.329 174.900 -0.816 0.000 1.181 1052 G CA 0.155 45.049 45.100 -0.342 0.000 0.803 1052 G HN 0.456 nan 8.290 nan 0.000 0.529 1053 G N 0.343 108.371 108.800 -1.286 0.000 2.614 1053 G HA2 0.281 4.239 3.960 -0.003 0.000 0.239 1053 G HA3 0.281 4.239 3.960 -0.003 0.000 0.239 1053 G C 1.204 175.857 174.900 -0.412 0.000 1.240 1053 G CA -0.002 44.386 45.100 -1.186 0.000 0.842 1053 G HN 0.366 nan 8.290 nan 0.000 0.584 1054 M N -0.137 119.252 119.600 -0.351 0.000 2.460 1054 M HA 0.213 4.690 4.480 -0.003 0.000 0.263 1054 M C 0.399 176.422 176.300 -0.462 0.000 1.071 1054 M CA 1.447 56.489 55.300 -0.432 0.000 1.096 1054 M CB -0.041 32.201 32.600 -0.597 0.000 1.408 1054 M HN 0.273 nan 8.290 nan 0.000 0.463 1055 F N 1.613 121.699 119.950 0.225 0.000 2.708 1055 F HA 0.647 5.172 4.527 -0.004 0.000 0.300 1055 F C 1.233 177.182 175.800 0.250 0.000 1.118 1055 F CA -0.066 58.060 58.000 0.209 0.000 1.307 1055 F CB -0.141 38.975 39.000 0.194 0.000 0.986 1055 F HN 0.410 nan 8.300 nan 0.000 0.522 1056 G N 0.859 109.831 108.800 0.286 0.000 2.698 1056 G HA2 0.090 4.048 3.960 -0.003 0.000 0.225 1056 G HA3 0.090 4.048 3.960 -0.003 0.000 0.225 1056 G C -0.199 174.881 174.900 0.299 0.000 1.345 1056 G CA -0.723 44.518 45.100 0.235 0.000 0.871 1056 G HN 0.646 nan 8.290 nan 0.000 0.540 1057 A N 0.594 123.565 122.820 0.250 0.000 2.655 1057 A HA 0.695 5.012 4.320 -0.003 0.000 0.297 1057 A C 1.070 178.811 177.584 0.262 0.000 1.461 1057 A CA 1.581 53.761 52.037 0.238 0.000 1.146 1057 A CB -0.643 18.461 19.000 0.174 0.000 1.108 1057 A HN 2.377 nan 8.150 nan 0.000 0.550 1058 G N 0.806 109.711 108.800 0.175 0.000 2.949 1058 G HA2 0.579 4.537 3.960 -0.003 0.000 0.285 1058 G HA3 0.579 4.537 3.960 -0.003 0.000 0.285 1058 G C -0.734 174.176 174.900 0.016 0.000 1.395 1058 G CA -0.855 44.124 45.100 -0.203 0.000 0.901 1058 G HN 0.512 nan 8.290 nan 0.000 0.519 1059 I N 0.650 121.144 120.570 -0.126 0.000 2.342 1059 I HA 0.271 4.439 4.170 -0.003 0.000 0.291 1059 I C -0.888 175.130 176.117 -0.165 0.000 1.010 1059 I CA -0.411 60.850 61.300 -0.065 0.000 1.308 1059 I CB 0.886 38.763 38.000 -0.206 0.000 1.400 1059 I HN 0.319 nan 8.210 nan 0.000 0.488 1060 Y N 5.721 125.906 120.300 -0.193 0.000 2.342 1060 Y HA 0.526 5.074 4.550 -0.004 0.000 0.334 1060 Y C -0.334 175.410 175.900 -0.261 0.000 1.067 1060 Y CA -0.406 57.646 58.100 -0.080 0.000 1.128 1060 Y CB 1.394 39.855 38.460 0.001 0.000 1.200 1060 Y HN 0.337 nan 8.280 nan 0.000 0.464 1061 F N 1.173 121.299 119.950 0.293 0.000 2.577 1061 F HA 0.803 5.328 4.527 -0.004 0.000 0.318 1061 F C -0.165 175.880 175.800 0.407 0.000 1.065 1061 F CA -1.016 57.173 58.000 0.314 0.000 0.929 1061 F CB 1.820 40.922 39.000 0.171 0.000 1.237 1061 F HN 0.449 nan 8.300 nan 0.000 0.468 1062 A N 0.629 123.806 122.820 0.595 0.000 2.380 1062 A HA 0.595 4.913 4.320 -0.003 0.000 0.315 1062 A C 0.084 178.043 177.584 0.625 0.000 1.101 1062 A CA -0.641 51.740 52.037 0.572 0.000 0.771 1062 A CB 1.104 20.370 19.000 0.443 0.000 1.287 1062 A HN 0.912 nan 8.150 nan 0.000 0.436 1063 E N 0.209 120.766 120.200 0.595 0.000 2.479 1063 E HA 0.054 4.402 4.350 -0.003 0.000 0.193 1063 E C -0.516 176.395 176.600 0.519 0.000 1.049 1063 E CA 0.147 56.862 56.400 0.525 0.000 0.870 1063 E CB -0.137 29.806 29.700 0.406 0.000 0.944 1063 E HN 0.586 nan 8.360 nan 0.000 0.492 1064 N N 1.023 119.969 118.700 0.409 0.000 2.446 1064 N HA 0.045 4.783 4.740 -0.003 0.000 0.265 1064 N C 0.354 175.895 175.510 0.051 0.000 0.975 1064 N CA -0.124 53.056 53.050 0.217 0.000 0.928 1064 N CB 1.885 40.491 38.487 0.199 0.000 1.160 1064 N HN 0.102 nan 8.380 nan 0.000 0.495 1065 S N 1.028 116.481 115.700 -0.411 0.000 2.383 1065 S HA -0.255 4.213 4.470 -0.003 0.000 0.229 1065 S C 1.830 176.368 174.600 -0.103 0.000 1.030 1065 S CA 1.604 59.335 58.200 -0.782 0.000 1.002 1065 S CB -0.485 62.049 63.200 -1.110 0.000 0.829 1065 S HN 0.580 nan 8.310 nan 0.000 0.467 1066 S N 1.880 117.677 115.700 0.163 0.000 2.423 1066 S HA -0.029 4.439 4.470 -0.003 0.000 0.231 1066 S C 1.798 176.538 174.600 0.233 0.000 1.014 1066 S CA 1.020 59.447 58.200 0.378 0.000 0.965 1066 S CB -0.487 63.001 63.200 0.480 0.000 0.785 1066 S HN 0.655 nan 8.310 nan 0.000 0.495 1067 K N 1.393 121.967 120.400 0.292 0.000 2.026 1067 K HA -0.013 4.305 4.320 -0.003 0.000 0.208 1067 K C 2.215 178.960 176.600 0.241 0.000 1.048 1067 K CA 1.550 57.997 56.287 0.267 0.000 0.929 1067 K CB -0.374 32.348 32.500 0.370 0.000 0.713 1067 K HN 0.362 nan 8.250 nan 0.000 0.439 1068 S N 0.832 116.661 115.700 0.216 0.000 2.423 1068 S HA -0.133 4.335 4.470 -0.003 0.000 0.231 1068 S C 1.533 176.209 174.600 0.128 0.000 1.014 1068 S CA 1.353 59.666 58.200 0.188 0.000 0.965 1068 S CB -0.438 62.868 63.200 0.178 0.000 0.785 1068 S HN 0.446 nan 8.310 nan 0.000 0.495 1069 N N 1.739 120.491 118.700 0.088 0.000 2.205 1069 N HA -0.154 4.584 4.740 -0.003 0.000 0.186 1069 N C 1.596 177.106 175.510 0.001 0.000 1.015 1069 N CA 1.172 54.267 53.050 0.075 0.000 0.862 1069 N CB -0.240 38.365 38.487 0.198 0.000 0.986 1069 N HN 0.438 nan 8.380 nan 0.000 0.429 1070 Q N -1.606 118.164 119.800 -0.049 0.000 2.439 1070 Q HA -0.147 4.191 4.340 -0.003 0.000 0.211 1070 Q C 0.441 176.185 176.000 -0.426 0.000 0.978 1070 Q CA 0.977 56.629 55.803 -0.251 0.000 0.897 1070 Q CB -0.007 28.493 28.738 -0.397 0.000 0.956 1070 Q HN 0.653 nan 8.270 nan 0.000 0.483 1071 Y N -2.343 117.868 120.300 -0.149 0.000 2.500 1071 Y HA 0.085 4.632 4.550 -0.004 0.000 0.246 1071 Y C 1.649 177.410 175.900 -0.231 0.000 1.146 1071 Y CA -0.294 57.686 58.100 -0.200 0.000 1.230 1071 Y CB 0.770 39.080 38.460 -0.251 0.000 1.214 1071 Y HN -0.137 nan 8.280 nan 0.000 0.526 1072 V N -0.740 119.083 119.914 -0.152 0.000 2.343 1072 V HA -0.303 3.815 4.120 -0.003 0.000 0.247 1072 V C 1.163 177.033 176.094 -0.373 0.000 1.051 1072 V CA 2.049 64.165 62.300 -0.306 0.000 1.036 1072 V CB -0.470 31.085 31.823 -0.445 0.000 0.654 1072 V HN 0.386 nan 8.190 nan 0.000 0.451 1073 Y N 0.035 120.262 120.300 -0.122 0.000 2.457 1073 Y HA 0.537 5.084 4.550 -0.005 0.000 0.263 1073 Y C 1.063 176.872 175.900 -0.152 0.000 1.164 1073 Y CA 0.084 58.100 58.100 -0.140 0.000 1.274 1073 Y CB 0.204 38.588 38.460 -0.127 0.000 1.097 1073 Y HN 0.319 nan 8.280 nan 0.000 0.523 1074 G N -0.380 108.393 108.800 -0.045 0.000 2.347 1074 G HA2 -0.015 3.943 3.960 -0.003 0.000 0.341 1074 G HA3 -0.015 3.943 3.960 -0.003 0.000 0.341 1074 G C -1.151 173.691 174.900 -0.096 0.000 1.287 1074 G CA -1.200 43.860 45.100 -0.067 0.000 0.984 1074 G HN -0.022 nan 8.290 nan 0.000 0.526 1075 I N 1.773 122.301 120.570 -0.070 0.000 2.618 1075 I HA 0.346 4.514 4.170 -0.003 0.000 0.284 1075 I C 1.712 177.731 176.117 -0.163 0.000 1.146 1075 I CA 1.708 62.935 61.300 -0.122 0.000 1.425 1075 I CB 0.746 38.716 38.000 -0.050 0.000 1.383 1075 I HN 2.018 nan 8.210 nan 0.000 0.562 1076 G N 4.441 113.061 108.800 -0.299 0.000 2.166 1076 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.260 1076 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.260 1076 G C 1.017 175.824 174.900 -0.155 0.000 0.986 1076 G CA 0.426 45.420 45.100 -0.177 0.000 0.683 1076 G HN 1.611 nan 8.290 nan 0.000 0.527 1077 G N -1.606 107.056 108.800 -0.229 0.000 2.162 1077 G HA2 0.225 4.183 3.960 -0.003 0.000 0.260 1077 G HA3 0.225 4.183 3.960 -0.003 0.000 0.260 1077 G C 1.899 176.772 174.900 -0.045 0.000 0.976 1077 G CA 0.575 45.603 45.100 -0.120 0.000 0.655 1077 G HN 2.697 nan 8.290 nan 0.000 0.533 1078 G N -0.680 108.087 108.800 -0.055 0.000 2.634 1078 G HA2 -0.054 3.904 3.960 -0.003 0.000 0.309 1078 G HA3 -0.054 3.904 3.960 -0.003 0.000 0.309 1078 G C 1.211 176.081 174.900 -0.049 0.000 1.265 1078 G CA 2.519 47.599 45.100 -0.033 0.000 0.998 1078 G HN 2.127 nan 8.290 nan 0.000 0.551 1079 T N -0.975 113.540 114.554 -0.065 0.000 3.186 1079 T HA 0.578 4.926 4.350 -0.003 0.000 0.257 1079 T C 1.743 176.350 174.700 -0.155 0.000 1.029 1079 T CA 1.174 63.217 62.100 -0.094 0.000 0.916 1079 T CB 0.022 68.842 68.868 -0.081 0.000 1.041 1079 T HN 2.722 nan 8.240 nan 0.000 0.562 1080 G N 1.388 110.081 108.800 -0.179 0.000 2.568 1080 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.222 1080 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.222 1080 G C 0.168 174.581 174.900 -0.812 0.000 1.321 1080 G CA -0.500 44.405 45.100 -0.325 0.000 0.893 1080 G HN 1.431 nan 8.290 nan 0.000 0.569 1081 C N -0.363 118.351 119.300 -0.977 0.000 2.676 1081 C HA 0.595 5.053 4.460 -0.003 0.000 0.416 1081 C C -0.082 174.584 174.990 -0.539 0.000 1.299 1081 C CA -0.331 58.004 59.018 -1.138 0.000 2.048 1081 C CB 0.851 28.272 27.740 -0.531 0.000 2.713 1081 C HN 0.693 nan 8.230 nan 0.000 0.624 1082 P HA -0.077 nan 4.420 nan 0.000 0.217 1082 P C 1.617 178.785 177.300 -0.220 0.000 1.150 1082 P CA 1.124 64.085 63.100 -0.230 0.000 0.832 1082 P CB -0.107 31.504 31.700 -0.147 0.000 0.787 1083 V N -1.002 118.756 119.914 -0.259 0.000 2.407 1083 V HA -0.156 3.962 4.120 -0.003 0.000 0.245 1083 V C 1.662 177.436 176.094 -0.534 0.000 1.041 1083 V CA 1.934 63.992 62.300 -0.402 0.000 1.040 1083 V CB -1.298 30.225 31.823 -0.501 0.000 0.671 1083 V HN 0.198 nan 8.190 nan 0.000 0.455 1084 H N -1.092 117.888 119.070 -0.149 0.000 2.827 1084 H HA 0.295 4.849 4.556 -0.002 0.000 0.269 1084 H C 0.418 175.659 175.328 -0.144 0.000 1.031 1084 H CA -0.540 55.432 56.048 -0.127 0.000 1.202 1084 H CB 0.300 29.993 29.762 -0.114 0.000 1.511 1084 H HN 0.060 nan 8.280 nan 0.000 0.517 1085 K N 1.453 121.792 120.400 -0.102 0.000 3.077 1085 K HA -0.193 4.124 4.320 -0.003 0.000 0.264 1085 K C -0.876 175.649 176.600 -0.124 0.000 1.008 1085 K CA 0.747 56.953 56.287 -0.136 0.000 0.740 1085 K CB -1.508 30.932 32.500 -0.100 0.000 1.273 1085 K HN 0.486 nan 8.250 nan 0.000 0.477 1086 D N 0.089 120.403 120.400 -0.143 0.000 2.471 1086 D HA 0.260 4.898 4.640 -0.003 0.000 0.245 1086 D C 0.961 177.150 176.300 -0.185 0.000 1.116 1086 D CA -0.666 53.245 54.000 -0.149 0.000 0.853 1086 D CB 0.766 41.486 40.800 -0.134 0.000 1.123 1086 D HN 0.025 nan 8.370 nan 0.000 0.540 1087 R N 1.530 121.930 120.500 -0.168 0.000 2.189 1087 R HA -0.027 4.311 4.340 -0.003 0.000 0.223 1087 R C 1.059 177.296 176.300 -0.104 0.000 1.092 1087 R CA 0.576 56.607 56.100 -0.114 0.000 0.989 1087 R CB 0.175 30.376 30.300 -0.165 0.000 0.876 1087 R HN 0.183 nan 8.270 nan 0.000 0.457 1088 S N 0.029 115.615 115.700 -0.191 0.000 2.561 1088 S HA 0.078 4.546 4.470 -0.003 0.000 0.245 1088 S C 0.021 174.261 174.600 -0.601 0.000 1.001 1088 S CA -0.628 57.382 58.200 -0.317 0.000 1.002 1088 S CB -0.252 62.791 63.200 -0.261 0.000 0.805 1088 S HN 0.328 nan 8.310 nan 0.000 0.458 1089 C N 1.867 120.940 119.300 -0.378 0.000 2.634 1089 C HA 0.191 4.649 4.460 -0.003 0.000 0.418 1089 C C 1.072 175.836 174.990 -0.377 0.000 1.373 1089 C CA 0.131 58.929 59.018 -0.367 0.000 1.756 1089 C CB -1.270 26.355 27.740 -0.190 0.000 2.589 1089 C HN 0.716 nan 8.230 nan 0.000 0.602 1090 Y N 3.651 123.914 120.300 -0.061 0.000 2.458 1090 Y HA 0.248 4.796 4.550 -0.003 0.000 0.254 1090 Y C 1.637 177.526 175.900 -0.018 0.000 1.120 1090 Y CA 0.230 58.310 58.100 -0.032 0.000 1.282 1090 Y CB -0.295 38.149 38.460 -0.027 0.000 1.109 1090 Y HN 0.605 nan 8.280 nan 0.000 0.526 1091 I N -1.652 118.951 120.570 0.056 0.000 2.499 1091 I HA -0.073 4.095 4.170 -0.003 0.000 0.243 1091 I C 0.586 176.759 176.117 0.094 0.000 1.085 1091 I CA 0.159 61.489 61.300 0.049 0.000 1.422 1091 I CB -0.214 37.746 38.000 -0.066 0.000 1.165 1091 I HN -0.059 nan 8.210 nan 0.000 0.440 1092 C N 1.462 120.805 119.300 0.070 0.000 2.676 1092 C HA 0.090 4.548 4.460 -0.003 0.000 0.416 1092 C C 0.535 175.618 174.990 0.156 0.000 1.299 1092 C CA -0.317 58.747 59.018 0.077 0.000 2.048 1092 C CB -1.009 26.789 27.740 0.096 0.000 2.713 1092 C HN 0.324 nan 8.230 nan 0.000 0.624 1093 H N 1.607 120.657 119.070 -0.034 0.000 2.527 1093 H HA 0.358 4.912 4.556 -0.003 0.000 0.321 1093 H C 0.200 175.411 175.328 -0.196 0.000 1.087 1093 H CA -0.423 55.551 56.048 -0.122 0.000 1.337 1093 H CB 0.844 30.563 29.762 -0.072 0.000 1.440 1093 H HN 0.566 nan 8.280 nan 0.000 0.490 1094 R N 2.031 122.309 120.500 -0.370 0.000 2.674 1094 R HA 0.359 4.697 4.340 -0.003 0.000 0.266 1094 R C -0.542 175.495 176.300 -0.437 0.000 1.016 1094 R CA -0.793 54.968 56.100 -0.566 0.000 1.062 1094 R CB 1.418 31.063 30.300 -1.092 0.000 1.142 1094 R HN 0.628 nan 8.270 nan 0.000 0.517 1095 Q N 1.315 120.994 119.800 -0.202 0.000 2.359 1095 Q HA 0.458 4.795 4.340 -0.003 0.000 0.274 1095 Q C -1.351 174.718 176.000 0.115 0.000 1.074 1095 Q CA -0.918 54.902 55.803 0.028 0.000 0.810 1095 Q CB 2.431 31.174 28.738 0.008 0.000 1.342 1095 Q HN 0.358 nan 8.270 nan 0.000 0.427 1096 L N -1.359 119.977 121.223 0.189 0.000 2.397 1096 L HA 0.727 5.065 4.340 -0.003 0.000 0.251 1096 L C -1.700 175.278 176.870 0.180 0.000 1.064 1096 L CA -1.003 53.925 54.840 0.148 0.000 0.859 1096 L CB 1.098 43.227 42.059 0.116 0.000 1.468 1096 L HN 0.522 nan 8.230 nan 0.000 0.411 1097 L N 1.086 122.466 121.223 0.262 0.000 2.329 1097 L HA 0.540 4.878 4.340 -0.003 0.000 0.279 1097 L C -1.325 175.800 176.870 0.425 0.000 1.014 1097 L CA -0.327 54.693 54.840 0.300 0.000 0.814 1097 L CB 1.919 44.160 42.059 0.303 0.000 1.257 1097 L HN 0.571 nan 8.230 nan 0.000 0.424 1098 F N 2.923 122.964 119.950 0.152 0.000 2.361 1098 F HA 0.482 5.006 4.527 -0.004 0.000 0.364 1098 F C -0.278 175.558 175.800 0.061 0.000 1.117 1098 F CA -1.076 56.913 58.000 -0.018 0.000 1.071 1098 F CB 0.615 39.571 39.000 -0.074 0.000 1.188 1098 F HN 0.364 nan 8.300 nan 0.000 0.464 1099 C N 5.107 124.298 119.300 -0.182 0.000 2.454 1099 C HA 0.564 5.022 4.460 -0.003 0.000 0.336 1099 C C 0.346 175.105 174.990 -0.385 0.000 1.189 1099 C CA -1.095 57.825 59.018 -0.163 0.000 1.877 1099 C CB 1.643 29.418 27.740 0.059 0.000 2.348 1099 C HN 0.736 nan 8.230 nan 0.000 0.508 1100 R N 1.131 121.451 120.500 -0.299 0.000 2.316 1100 R HA 0.522 4.860 4.340 -0.003 0.000 0.314 1100 R C -1.145 174.934 176.300 -0.369 0.000 1.069 1100 R CA 0.078 55.985 56.100 -0.321 0.000 0.959 1100 R CB 0.523 30.652 30.300 -0.285 0.000 0.987 1100 R HN 0.587 nan 8.270 nan 0.000 0.446 1101 V N 3.047 122.761 119.914 -0.333 0.000 2.531 1101 V HA 0.204 4.322 4.120 -0.003 0.000 0.301 1101 V C -0.069 175.923 176.094 -0.171 0.000 1.034 1101 V CA -0.789 61.293 62.300 -0.364 0.000 0.865 1101 V CB 2.170 33.563 31.823 -0.717 0.000 0.995 1101 V HN 0.722 nan 8.190 nan 0.000 0.424 1102 T N 6.373 120.890 114.554 -0.061 0.000 2.727 1102 T HA 0.417 4.765 4.350 -0.003 0.000 0.298 1102 T C 1.050 175.670 174.700 -0.133 0.000 0.942 1102 T CA -0.064 61.960 62.100 -0.127 0.000 0.997 1102 T CB 0.529 69.274 68.868 -0.206 0.000 0.917 1102 T HN 0.467 nan 8.240 nan 0.000 0.487 1103 L N 2.712 123.856 121.223 -0.132 0.000 2.463 1103 L HA 0.268 4.606 4.340 -0.003 0.000 0.219 1103 L C 2.014 178.894 176.870 0.015 0.000 1.088 1103 L CA 0.077 54.889 54.840 -0.047 0.000 0.849 1103 L CB -0.747 41.288 42.059 -0.040 0.000 1.012 1103 L HN 0.904 nan 8.230 nan 0.000 0.468 1104 G N 1.363 110.112 108.800 -0.085 0.000 2.627 1104 G HA2 -0.426 3.532 3.960 -0.003 0.000 0.312 1104 G HA3 -0.426 3.532 3.960 -0.003 0.000 0.312 1104 G C 0.235 175.204 174.900 0.116 0.000 1.299 1104 G CA 0.372 45.444 45.100 -0.047 0.000 0.989 1104 G HN 0.307 nan 8.290 nan 0.000 0.547 1105 K N 0.806 121.391 120.400 0.308 0.000 2.315 1105 K HA 0.469 4.787 4.320 -0.003 0.000 0.291 1105 K C 0.067 176.804 176.600 0.230 0.000 1.074 1105 K CA 0.461 56.851 56.287 0.171 0.000 0.936 1105 K CB 0.091 32.584 32.500 -0.012 0.000 1.049 1105 K HN 0.451 nan 8.250 nan 0.000 0.471 1106 S N 4.186 120.023 115.700 0.229 0.000 2.499 1106 S HA 0.273 4.741 4.470 -0.003 0.000 0.279 1106 S C -0.974 173.786 174.600 0.267 0.000 1.219 1106 S CA -0.741 57.598 58.200 0.232 0.000 1.062 1106 S CB 0.243 63.531 63.200 0.147 0.000 0.978 1106 S HN 0.502 nan 8.310 nan 0.000 0.489 1107 F N 6.203 126.146 119.950 -0.011 0.000 2.421 1107 F HA 0.485 5.010 4.527 -0.004 0.000 0.358 1107 F C -0.835 174.804 175.800 -0.268 0.000 1.115 1107 F CA -0.776 57.052 58.000 -0.288 0.000 1.160 1107 F CB 0.226 38.882 39.000 -0.572 0.000 1.123 1107 F HN 0.395 nan 8.300 nan 0.000 0.508 1108 L N 6.220 127.046 121.223 -0.661 0.000 2.312 1108 L HA 0.471 4.809 4.340 -0.003 0.000 0.281 1108 L C -0.233 176.171 176.870 -0.777 0.000 1.070 1108 L CA -0.316 54.166 54.840 -0.597 0.000 0.805 1108 L CB 1.050 42.835 42.059 -0.456 0.000 1.174 1108 L HN 0.495 nan 8.230 nan 0.000 0.434 1109 Q N 1.461 120.888 119.800 -0.622 0.000 2.421 1109 Q HA 0.405 4.743 4.340 -0.003 0.000 0.280 1109 Q C -0.327 175.444 176.000 -0.381 0.000 1.085 1109 Q CA -0.503 55.049 55.803 -0.418 0.000 0.807 1109 Q CB 2.331 31.014 28.738 -0.092 0.000 1.405 1109 Q HN 0.507 nan 8.270 nan 0.000 0.419 1110 F N -0.475 119.519 119.950 0.073 0.000 2.622 1110 F HA 0.087 4.612 4.527 -0.003 0.000 0.288 1110 F C 1.371 177.253 175.800 0.136 0.000 1.120 1110 F CA 0.034 58.091 58.000 0.095 0.000 1.423 1110 F CB 0.604 39.629 39.000 0.042 0.000 1.127 1110 F HN 0.371 nan 8.300 nan 0.000 0.588 1111 S N 0.051 115.939 115.700 0.313 0.000 2.638 1111 S HA 0.805 5.273 4.470 -0.003 0.000 0.302 1111 S C -0.181 174.524 174.600 0.175 0.000 1.096 1111 S CA -0.815 57.502 58.200 0.196 0.000 0.953 1111 S CB 1.546 64.835 63.200 0.150 0.000 1.107 1111 S HN 0.218 nan 8.310 nan 0.000 0.503 1112 A N 1.376 124.201 122.820 0.008 0.000 2.587 1112 A HA 0.433 4.751 4.320 -0.003 0.000 0.233 1112 A C 0.007 177.646 177.584 0.092 0.000 1.049 1112 A CA 0.276 52.257 52.037 -0.093 0.000 0.754 1112 A CB -0.720 18.221 19.000 -0.098 0.000 0.977 1112 A HN 1.243 nan 8.150 nan 0.000 0.509 1113 M N 2.862 122.566 119.600 0.174 0.000 2.331 1113 M HA 0.241 4.719 4.480 -0.003 0.000 0.228 1113 M C -1.287 175.141 176.300 0.214 0.000 0.986 1113 M CA -0.178 55.251 55.300 0.215 0.000 0.972 1113 M CB 1.148 33.923 32.600 0.292 0.000 2.359 1113 M HN 0.624 nan 8.290 nan 0.000 0.459 1114 K N 5.904 126.364 120.400 0.099 0.000 2.312 1114 K HA 0.538 4.855 4.320 -0.003 0.000 0.287 1114 K C -0.945 175.675 176.600 0.032 0.000 1.062 1114 K CA 0.195 56.533 56.287 0.084 0.000 0.934 1114 K CB 0.865 33.386 32.500 0.036 0.000 1.027 1114 K HN 0.719 nan 8.250 nan 0.000 0.478 1115 M N 0.834 120.453 119.600 0.032 0.000 2.591 1115 M HA 0.320 4.798 4.480 -0.003 0.000 0.306 1115 M C 0.580 176.775 176.300 -0.175 0.000 1.190 1115 M CA -0.620 54.579 55.300 -0.169 0.000 0.889 1115 M CB 2.083 34.477 32.600 -0.342 0.000 1.728 1115 M HN 0.621 nan 8.290 nan 0.000 0.458 1116 A N 0.113 122.747 122.820 -0.311 0.000 2.095 1116 A HA 0.164 4.482 4.320 -0.003 0.000 0.212 1116 A C 0.264 177.706 177.584 -0.237 0.000 1.162 1116 A CA 1.095 53.037 52.037 -0.158 0.000 0.753 1116 A CB -0.393 18.571 19.000 -0.060 0.000 0.840 1116 A HN 0.968 nan 8.150 nan 0.000 0.468 1117 H N -3.088 115.657 119.070 -0.542 0.000 2.960 1117 H HA 0.622 5.176 4.556 -0.004 0.000 0.323 1117 H C -0.343 174.421 175.328 -0.940 0.000 1.326 1117 H CA -0.502 55.133 56.048 -0.687 0.000 1.124 1117 H CB 0.151 29.754 29.762 -0.265 0.000 1.853 1117 H HN -0.022 nan 8.280 nan 0.000 0.536 1118 S N 0.985 116.424 115.700 -0.435 0.000 2.549 1118 S HA 0.222 4.689 4.470 -0.003 0.000 0.286 1118 S C -2.412 172.109 174.600 -0.130 0.000 1.314 1118 S CA -0.931 57.127 58.200 -0.236 0.000 1.062 1118 S CB -0.074 63.145 63.200 0.033 0.000 0.865 1118 S HN 0.543 nan 8.310 nan 0.000 0.498 1119 P HA 0.196 nan 4.420 nan 0.000 0.269 1119 P C -2.479 174.781 177.300 -0.066 0.000 1.217 1119 P CA -1.168 61.728 63.100 -0.341 0.000 0.783 1119 P CB -0.730 30.452 31.700 -0.863 0.000 0.898 1120 P HA -0.024 nan 4.420 nan 0.000 0.264 1120 P C 0.986 178.286 177.300 -0.000 0.000 1.183 1120 P CA 1.320 64.411 63.100 -0.015 0.000 0.763 1120 P CB -0.104 31.585 31.700 -0.017 0.000 0.807 1121 G N 1.177 109.900 108.800 -0.128 0.000 2.155 1121 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.257 1121 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.257 1121 G C -0.095 174.470 174.900 -0.558 0.000 0.983 1121 G CA 0.234 45.169 45.100 -0.275 0.000 0.676 1121 G HN 0.703 nan 8.290 nan 0.000 0.528 1122 H N -2.335 116.500 119.070 -0.393 0.000 2.679 1122 H HA 0.708 5.261 4.556 -0.004 0.000 0.367 1122 H C 0.571 175.567 175.328 -0.554 0.000 1.162 1122 H CA -0.614 55.198 56.048 -0.393 0.000 1.181 1122 H CB 1.397 31.077 29.762 -0.136 0.000 1.693 1122 H HN 0.302 nan 8.280 nan 0.000 0.538 1123 H N -0.824 118.321 119.070 0.126 0.000 2.893 1123 H HA 0.324 4.878 4.556 -0.003 0.000 0.270 1123 H C -0.180 175.214 175.328 0.110 0.000 1.095 1123 H CA 0.330 56.421 56.048 0.072 0.000 1.186 1123 H CB 0.859 30.619 29.762 -0.003 0.000 1.562 1123 H HN 0.534 nan 8.280 nan 0.000 0.536 1124 S N -0.737 115.094 115.700 0.219 0.000 2.661 1124 S HA 0.565 5.033 4.470 -0.003 0.000 0.268 1124 S C -1.482 173.216 174.600 0.163 0.000 1.162 1124 S CA -0.959 57.358 58.200 0.196 0.000 0.817 1124 S CB 1.681 64.962 63.200 0.135 0.000 1.141 1124 S HN -0.091 nan 8.310 nan 0.000 0.477 1125 V N 1.014 120.980 119.914 0.087 0.000 2.656 1125 V HA 0.715 4.833 4.120 -0.003 0.000 0.307 1125 V C -0.657 175.318 176.094 -0.199 0.000 1.051 1125 V CA -0.403 61.846 62.300 -0.085 0.000 0.893 1125 V CB 2.016 33.707 31.823 -0.219 0.000 0.999 1125 V HN 1.030 nan 8.190 nan 0.000 0.426 1126 T N 3.117 117.508 114.554 -0.271 0.000 2.786 1126 T HA 0.505 4.853 4.350 -0.003 0.000 0.283 1126 T C 0.361 174.814 174.700 -0.412 0.000 0.992 1126 T CA -0.344 61.567 62.100 -0.315 0.000 0.954 1126 T CB 1.377 70.147 68.868 -0.162 0.000 0.934 1126 T HN 0.960 nan 8.240 nan 0.000 0.440 1127 G N 3.436 112.069 108.800 -0.280 0.000 2.351 1127 G HA2 0.392 4.350 3.960 -0.003 0.000 0.287 1127 G HA3 0.392 4.350 3.960 -0.003 0.000 0.287 1127 G C 0.021 174.869 174.900 -0.088 0.000 1.159 1127 G CA -0.548 44.574 45.100 0.037 0.000 0.929 1127 G HN 0.432 nan 8.290 nan 0.000 0.435 1128 R N 2.720 123.161 120.500 -0.098 0.000 2.486 1128 R HA 0.328 4.666 4.340 -0.003 0.000 0.286 1128 R C -2.506 173.901 176.300 0.178 0.000 0.999 1128 R CA -1.756 54.327 56.100 -0.029 0.000 0.993 1128 R CB 1.829 32.018 30.300 -0.185 0.000 1.084 1128 R HN 0.327 nan 8.270 nan 0.000 0.487 1129 P HA 0.074 nan 4.420 nan 0.000 0.276 1129 P C -0.524 176.908 177.300 0.222 0.000 1.230 1129 P CA -0.024 63.183 63.100 0.178 0.000 0.776 1129 P CB 1.001 32.775 31.700 0.122 0.000 0.888 1130 S N 0.879 116.674 115.700 0.158 0.000 2.720 1130 S HA 0.316 4.784 4.470 -0.003 0.000 0.287 1130 S C 0.782 175.388 174.600 0.011 0.000 1.168 1130 S CA -0.365 57.864 58.200 0.048 0.000 0.832 1130 S CB 0.943 64.131 63.200 -0.019 0.000 1.166 1130 S HN 0.203 nan 8.310 nan 0.000 0.493 1131 V N 1.436 121.326 119.914 -0.041 0.000 2.214 1131 V HA -0.172 3.946 4.120 -0.003 0.000 0.247 1131 V C 1.234 177.322 176.094 -0.009 0.000 1.051 1131 V CA 2.665 64.947 62.300 -0.029 0.000 1.003 1131 V CB -1.182 30.611 31.823 -0.050 0.000 0.635 1131 V HN 0.890 nan 8.190 nan 0.000 0.447 1132 N N 0.044 118.738 118.700 -0.010 0.000 2.270 1132 N HA 0.217 4.955 4.740 -0.003 0.000 0.198 1132 N C 0.570 176.094 175.510 0.024 0.000 1.117 1132 N CA 0.811 53.863 53.050 0.005 0.000 0.845 1132 N CB 0.639 39.125 38.487 -0.001 0.000 0.980 1132 N HN 0.679 nan 8.380 nan 0.000 0.486 1133 G N -0.204 108.621 108.800 0.042 0.000 3.441 1133 G HA2 0.442 4.400 3.960 -0.003 0.000 0.195 1133 G HA3 0.442 4.400 3.960 -0.003 0.000 0.195 1133 G C -0.285 174.664 174.900 0.081 0.000 1.633 1133 G CA -0.376 44.769 45.100 0.075 0.000 0.895 1133 G HN 0.086 nan 8.290 nan 0.000 0.654 1134 L N 1.109 122.400 121.223 0.114 0.000 2.326 1134 L HA 0.442 4.780 4.340 -0.003 0.000 0.278 1134 L C 1.738 178.667 176.870 0.099 0.000 1.092 1134 L CA -0.433 54.475 54.840 0.113 0.000 0.810 1134 L CB 1.895 44.037 42.059 0.140 0.000 1.153 1134 L HN 0.518 nan 8.230 nan 0.000 0.439 1135 A N 4.843 127.715 122.820 0.087 0.000 1.929 1135 A HA 0.189 4.507 4.320 -0.003 0.000 0.216 1135 A C 0.660 178.286 177.584 0.071 0.000 1.176 1135 A CA 0.969 53.043 52.037 0.062 0.000 0.628 1135 A CB -0.005 19.020 19.000 0.042 0.000 0.816 1135 A HN 0.554 nan 8.150 nan 0.000 0.444 1136 L N -2.618 118.666 121.223 0.101 0.000 2.359 1136 L HA 0.674 5.012 4.340 -0.003 0.000 0.256 1136 L C 0.301 177.248 176.870 0.127 0.000 1.026 1136 L CA -1.013 53.897 54.840 0.117 0.000 0.828 1136 L CB 1.880 44.020 42.059 0.133 0.000 1.406 1136 L HN 0.157 nan 8.230 nan 0.000 0.413 1137 A N 0.703 123.593 122.820 0.117 0.000 2.366 1137 A HA 0.565 4.883 4.320 -0.003 0.000 0.250 1137 A C -0.442 177.145 177.584 0.005 0.000 1.099 1137 A CA 0.147 52.185 52.037 0.002 0.000 0.794 1137 A CB 0.453 19.427 19.000 -0.044 0.000 1.056 1137 A HN 0.785 nan 8.150 nan 0.000 0.499 1138 E N -1.564 118.495 120.200 -0.235 0.000 2.372 1138 E HA 0.520 4.868 4.350 -0.003 0.000 0.279 1138 E C -2.164 174.197 176.600 -0.398 0.000 0.946 1138 E CA -0.310 56.069 56.400 -0.036 0.000 0.769 1138 E CB 2.031 31.888 29.700 0.263 0.000 1.230 1138 E HN 0.580 nan 8.360 nan 0.000 0.442 1139 Y N -0.012 120.396 120.300 0.180 0.000 2.421 1139 Y HA 0.500 5.048 4.550 -0.004 0.000 0.339 1139 Y C -0.735 175.157 175.900 -0.013 0.000 0.996 1139 Y CA -0.976 57.167 58.100 0.071 0.000 1.046 1139 Y CB 1.820 40.334 38.460 0.091 0.000 1.226 1139 Y HN 0.149 nan 8.280 nan 0.000 0.445 1140 V N 5.116 124.991 119.914 -0.065 0.000 2.540 1140 V HA 0.569 4.687 4.120 -0.003 0.000 0.302 1140 V C -0.186 175.749 176.094 -0.265 0.000 1.035 1140 V CA -0.868 61.208 62.300 -0.374 0.000 0.873 1140 V CB 1.619 33.032 31.823 -0.683 0.000 0.992 1140 V HN 0.692 nan 8.190 nan 0.000 0.428 1141 I N 0.811 121.219 120.570 -0.269 0.000 2.693 1141 I HA 0.602 4.770 4.170 -0.003 0.000 0.303 1141 I C -0.646 175.247 176.117 -0.372 0.000 1.025 1141 I CA -0.667 60.531 61.300 -0.171 0.000 1.086 1141 I CB 2.091 40.076 38.000 -0.025 0.000 1.268 1141 I HN 0.516 nan 8.210 nan 0.000 0.440 1142 Y N 2.586 122.916 120.300 0.050 0.000 2.612 1142 Y HA 0.449 4.997 4.550 -0.003 0.000 0.250 1142 Y C 0.115 176.060 175.900 0.074 0.000 1.175 1142 Y CA -0.434 57.706 58.100 0.067 0.000 1.205 1142 Y CB 0.622 39.126 38.460 0.073 0.000 1.201 1142 Y HN 0.408 nan 8.280 nan 0.000 0.532 1143 R N -0.711 119.886 120.500 0.161 0.000 2.514 1143 R HA 0.334 4.672 4.340 -0.003 0.000 0.296 1143 R C 1.032 177.401 176.300 0.114 0.000 1.012 1143 R CA -0.382 55.795 56.100 0.129 0.000 0.897 1143 R CB 1.484 31.851 30.300 0.112 0.000 1.184 1143 R HN 0.278 nan 8.270 nan 0.000 0.440 1144 G N 1.813 110.700 108.800 0.144 0.000 2.462 1144 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.220 1144 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.220 1144 G C 0.630 175.665 174.900 0.226 0.000 1.121 1144 G CA 0.749 45.974 45.100 0.209 0.000 0.758 1144 G HN 0.537 nan 8.290 nan 0.000 0.559 1145 E N 0.074 120.378 120.200 0.172 0.000 2.511 1145 E HA 0.057 4.405 4.350 -0.003 0.000 0.196 1145 E C 2.009 178.720 176.600 0.186 0.000 1.066 1145 E CA 0.236 56.744 56.400 0.180 0.000 0.871 1145 E CB 0.049 29.812 29.700 0.104 0.000 0.863 1145 E HN 0.478 nan 8.360 nan 0.000 0.520 1146 Q N -0.077 119.806 119.800 0.138 0.000 2.320 1146 Q HA 0.330 4.668 4.340 -0.003 0.000 0.201 1146 Q C -0.453 175.662 176.000 0.192 0.000 0.910 1146 Q CA -0.110 55.754 55.803 0.101 0.000 0.946 1146 Q CB 0.657 29.398 28.738 0.005 0.000 1.062 1146 Q HN 0.188 nan 8.270 nan 0.000 0.503 1147 A N 0.150 123.095 122.820 0.208 0.000 2.515 1147 A HA 0.571 4.889 4.320 -0.003 0.000 0.298 1147 A C -2.111 175.520 177.584 0.079 0.000 1.059 1147 A CA -0.519 51.505 52.037 -0.021 0.000 0.698 1147 A CB 1.012 19.818 19.000 -0.324 0.000 1.289 1147 A HN 0.254 nan 8.150 nan 0.000 0.404 1148 Y N 3.244 123.314 120.300 -0.384 0.000 2.361 1148 Y HA 0.624 5.173 4.550 -0.003 0.000 0.337 1148 Y C -2.493 173.368 175.900 -0.065 0.000 0.965 1148 Y CA -2.369 55.609 58.100 -0.203 0.000 1.091 1148 Y CB 2.802 41.014 38.460 -0.414 0.000 1.182 1148 Y HN 0.459 nan 8.280 nan 0.000 0.450 1149 P HA 0.097 nan 4.420 nan 0.000 0.247 1149 P C -0.088 176.970 177.300 -0.404 0.000 1.756 1149 P CA 0.343 63.276 63.100 -0.279 0.000 1.117 1149 P CB 0.865 32.358 31.700 -0.346 0.000 1.869 1150 E N 2.194 122.268 120.200 -0.210 0.000 2.107 1150 E HA -0.102 4.246 4.350 -0.003 0.000 0.191 1150 E C -0.384 175.947 176.600 -0.449 0.000 0.982 1150 E CA 0.920 57.159 56.400 -0.269 0.000 0.809 1150 E CB 0.070 29.576 29.700 -0.324 0.000 0.756 1150 E HN 0.358 nan 8.360 nan 0.000 0.459 1151 Y N -0.189 120.123 120.300 0.020 0.000 2.391 1151 Y HA 0.374 4.921 4.550 -0.004 0.000 0.341 1151 Y C -0.716 175.211 175.900 0.045 0.000 0.965 1151 Y CA -1.087 57.042 58.100 0.048 0.000 1.067 1151 Y CB 1.658 40.191 38.460 0.123 0.000 1.199 1151 Y HN -0.054 nan 8.280 nan 0.000 0.450 1152 L N 5.296 126.616 121.223 0.161 0.000 2.280 1152 L HA 0.620 4.958 4.340 -0.003 0.000 0.287 1152 L C -1.176 175.749 176.870 0.092 0.000 1.023 1152 L CA -0.402 54.496 54.840 0.097 0.000 0.819 1152 L CB 0.275 42.352 42.059 0.030 0.000 1.212 1152 L HN 0.525 nan 8.230 nan 0.000 0.420 1153 I N 4.556 125.177 120.570 0.085 0.000 2.362 1153 I HA 0.325 4.493 4.170 -0.003 0.000 0.289 1153 I C -0.177 176.010 176.117 0.117 0.000 0.994 1153 I CA -0.428 60.894 61.300 0.036 0.000 1.158 1153 I CB 1.578 39.541 38.000 -0.062 0.000 1.315 1153 I HN 0.523 nan 8.210 nan 0.000 0.451 1154 T N 6.328 120.934 114.554 0.086 0.000 2.799 1154 T HA 0.579 4.927 4.350 -0.003 0.000 0.286 1154 T C -0.735 174.009 174.700 0.074 0.000 0.973 1154 T CA -0.365 61.775 62.100 0.066 0.000 1.035 1154 T CB 0.607 69.491 68.868 0.025 0.000 0.932 1154 T HN 0.560 nan 8.240 nan 0.000 0.469 1155 Y N 0.251 120.449 120.300 -0.170 0.000 2.656 1155 Y HA 0.680 5.228 4.550 -0.003 0.000 0.334 1155 Y C -1.279 174.528 175.900 -0.154 0.000 1.179 1155 Y CA -1.556 56.428 58.100 -0.193 0.000 1.050 1155 Y CB 1.229 39.526 38.460 -0.271 0.000 1.308 1155 Y HN 0.422 nan 8.280 nan 0.000 0.456 1156 Q N 2.382 122.126 119.800 -0.093 0.000 2.348 1156 Q HA 0.616 4.954 4.340 -0.003 0.000 0.271 1156 Q C -0.620 175.479 176.000 0.164 0.000 1.067 1156 Q CA -1.267 54.493 55.803 -0.071 0.000 0.839 1156 Q CB 3.106 31.851 28.738 0.013 0.000 1.354 1156 Q HN 0.716 nan 8.270 nan 0.000 0.447 1157 I N -1.607 119.001 120.570 0.062 0.000 2.634 1157 I HA 0.265 4.433 4.170 -0.003 0.000 0.284 1157 I C -0.337 175.894 176.117 0.190 0.000 1.124 1157 I CA -0.428 60.842 61.300 -0.050 0.000 1.417 1157 I CB 0.449 38.204 38.000 -0.408 0.000 1.396 1157 I HN 0.303 nan 8.210 nan 0.000 0.571 1158 M N 5.198 124.887 119.600 0.148 0.000 2.209 1158 M HA 0.352 4.830 4.480 -0.003 0.000 0.355 1158 M C 0.009 176.322 176.300 0.023 0.000 1.171 1158 M CA -0.292 55.066 55.300 0.096 0.000 1.069 1158 M CB 1.231 33.865 32.600 0.056 0.000 1.622 1158 M HN 0.700 nan 8.290 nan 0.000 0.459 1159 R N 3.624 123.881 120.500 -0.404 0.000 2.449 1159 R HA 0.234 4.572 4.340 -0.003 0.000 0.296 1159 R C -2.212 173.954 176.300 -0.223 0.000 1.047 1159 R CA -0.922 54.775 56.100 -0.673 0.000 1.018 1159 R CB 0.240 29.957 30.300 -0.972 0.000 0.962 1159 R HN 0.340 nan 8.270 nan 0.000 0.428 1160 P HA 0.073 nan 4.420 nan 0.000 0.274 1160 P C -0.761 176.503 177.300 -0.059 0.000 1.237 1160 P CA -0.332 62.742 63.100 -0.044 0.000 0.793 1160 P CB 0.719 32.416 31.700 -0.005 0.000 0.977 1161 E N 0.000 120.175 120.200 -0.042 0.000 2.725 1161 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 1161 E CA 0.000 56.378 56.400 -0.037 0.000 0.976 1161 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 1161 E HN 0.000 nan 8.360 nan 0.000 0.440