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 3kg7_1_C DATA FIRST_RESID 937 DATA SEQUENCE QVHRLLGNKL ELASTGQTIY HQDINLNNHP WIGDHRVYDT PVIPGVSYIA DATA SEQUENCE XTLAAVGVPA AVEDINFQQP LFLAESNTTR ETQLXLHTAD NVGKQFVEVF DATA SEQUENCE SRDGAKQEEW QQHASXSVSE NPPPPPTLSV DIPALCEQLR PLDTDTLTEI DATA SEQUENCE YASISLVYGP XLQAVRQAWI GEETSLLEIE VPKALAFQLA GEPIHPVLID DATA SEQUENCE ACTRLTPDLF DFSSDSGVFW APWRVKEXTL SHPTPSRFYA YVEEPSRVNE DATA SEQUENCE QLQTRSYDIQ LLDETGQAFG RINGFTVKRA PSQLFLK 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 937 Q HA 0.000 nan 4.340 nan 0.000 0.214 937 Q C 0.000 176.024 176.000 0.041 0.000 1.003 937 Q CA 0.000 55.822 55.803 0.033 0.000 1.022 937 Q CB 0.000 28.759 28.738 0.034 0.000 1.108 938 V N 0.758 120.704 119.914 0.054 0.000 2.697 938 V HA 0.304 4.424 4.120 -0.000 0.000 0.300 938 V C -1.359 174.799 176.094 0.107 0.000 1.115 938 V CA -0.430 61.914 62.300 0.072 0.000 0.912 938 V CB 1.676 33.522 31.823 0.038 0.000 1.024 938 V HN 0.766 nan 8.190 nan 0.000 0.431 939 H N 5.827 124.925 119.070 0.047 0.000 2.886 939 H HA 0.259 4.814 4.556 -0.000 0.000 0.329 939 H C 1.272 176.632 175.328 0.053 0.000 1.044 939 H CA 0.561 56.636 56.048 0.046 0.000 1.456 939 H CB 1.161 30.961 29.762 0.062 0.000 1.464 939 H HN 0.780 nan 8.280 nan 0.000 0.573 940 R N 3.032 123.352 120.500 -0.299 0.000 2.103 940 R HA -0.190 4.150 4.340 -0.000 0.000 0.242 940 R C 1.931 178.223 176.300 -0.014 0.000 1.142 940 R CA 1.686 57.677 56.100 -0.181 0.000 0.960 940 R CB -0.024 30.139 30.300 -0.228 0.000 0.858 940 R HN 0.545 nan 8.270 nan 0.000 0.439 941 L N 0.069 121.288 121.223 -0.006 0.000 2.145 941 L HA 0.000 4.340 4.340 -0.000 0.000 0.201 941 L C 1.922 178.982 176.870 0.316 0.000 1.075 941 L CA 1.426 56.421 54.840 0.257 0.000 0.773 941 L CB -0.072 42.106 42.059 0.200 0.000 0.936 941 L HN 0.096 nan 8.230 nan 0.000 0.451 942 L N -1.171 120.278 121.223 0.377 0.000 2.416 942 L HA 0.330 4.670 4.340 -0.000 0.000 0.216 942 L C 1.385 178.408 176.870 0.255 0.000 1.098 942 L CA 0.406 55.372 54.840 0.211 0.000 0.840 942 L CB -0.492 41.559 42.059 -0.014 0.000 0.981 942 L HN 0.541 nan 8.230 nan 0.000 0.462 943 G N 0.428 109.376 108.800 0.246 0.000 2.488 943 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.237 943 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.237 943 G C -0.316 174.643 174.900 0.098 0.000 1.209 943 G CA -0.469 44.717 45.100 0.144 0.000 0.929 943 G HN 0.234 nan 8.290 nan 0.000 0.578 944 N N 1.357 119.991 118.700 -0.110 0.000 2.499 944 N HA 0.347 5.086 4.740 -0.000 0.000 0.281 944 N C -0.147 175.300 175.510 -0.105 0.000 1.098 944 N CA -0.213 52.723 53.050 -0.191 0.000 0.979 944 N CB 1.715 39.888 38.487 -0.523 0.000 1.121 944 N HN 0.606 nan 8.380 nan 0.000 0.466 945 K N 2.417 122.784 120.400 -0.056 0.000 2.227 945 K HA 0.307 4.627 4.320 -0.000 0.000 0.280 945 K C -1.244 175.276 176.600 -0.134 0.000 1.041 945 K CA -0.541 55.615 56.287 -0.218 0.000 0.905 945 K CB 0.627 33.036 32.500 -0.153 0.000 1.068 945 K HN 0.290 nan 8.250 nan 0.000 0.470 946 L N 4.044 125.163 121.223 -0.175 0.000 2.376 946 L HA 0.331 4.671 4.340 -0.000 0.000 0.275 946 L C -1.157 175.624 176.870 -0.150 0.000 0.987 946 L CA -0.167 54.618 54.840 -0.091 0.000 0.828 946 L CB 1.867 43.917 42.059 -0.015 0.000 1.249 946 L HN 0.633 nan 8.230 nan 0.000 0.409 947 E N 5.124 125.259 120.200 -0.108 0.000 2.146 947 E HA 0.381 4.731 4.350 -0.000 0.000 0.282 947 E C -0.985 175.574 176.600 -0.069 0.000 0.989 947 E CA -0.389 55.955 56.400 -0.094 0.000 0.799 947 E CB 1.182 30.841 29.700 -0.068 0.000 1.088 947 E HN 0.511 nan 8.360 nan 0.000 0.397 948 L N 3.029 124.210 121.223 -0.071 0.000 2.313 948 L HA 0.175 4.514 4.340 -0.000 0.000 0.282 948 L C 1.279 178.125 176.870 -0.040 0.000 1.092 948 L CA -0.266 54.538 54.840 -0.059 0.000 0.831 948 L CB 0.971 42.990 42.059 -0.068 0.000 1.159 948 L HN 0.733 nan 8.230 nan 0.000 0.442 949 A N 2.420 125.220 122.820 -0.033 0.000 1.930 949 A HA -0.156 4.163 4.320 -0.000 0.000 0.217 949 A C 2.409 179.981 177.584 -0.019 0.000 1.175 949 A CA 1.842 53.865 52.037 -0.024 0.000 0.627 949 A CB -0.252 18.735 19.000 -0.020 0.000 0.815 949 A HN 0.792 nan 8.150 nan 0.000 0.443 950 S N -0.479 115.208 115.700 -0.022 0.000 2.371 950 S HA -0.134 4.336 4.470 -0.000 0.000 0.224 950 S C 1.987 176.581 174.600 -0.011 0.000 1.029 950 S CA 2.336 60.526 58.200 -0.017 0.000 0.978 950 S CB -0.525 62.663 63.200 -0.020 0.000 0.833 950 S HN 0.778 nan 8.310 nan 0.000 0.466 951 T N -3.932 110.614 114.554 -0.013 0.000 3.000 951 T HA 0.457 4.807 4.350 -0.000 0.000 0.248 951 T C 1.555 176.257 174.700 0.004 0.000 1.034 951 T CA 0.904 63.003 62.100 -0.001 0.000 1.060 951 T CB -0.155 68.714 68.868 0.002 0.000 0.983 951 T HN 1.228 nan 8.240 nan 0.000 0.482 952 G N 1.514 110.310 108.800 -0.007 0.000 2.147 952 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.244 952 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.244 952 G C -0.226 174.670 174.900 -0.007 0.000 1.005 952 G CA 0.177 45.274 45.100 -0.005 0.000 0.713 952 G HN 0.715 nan 8.290 nan 0.000 0.515 953 Q N -0.353 119.431 119.800 -0.026 0.000 2.249 953 Q HA 0.674 5.014 4.340 -0.000 0.000 0.226 953 Q C -0.019 175.930 176.000 -0.085 0.000 0.983 953 Q CA 0.171 55.941 55.803 -0.055 0.000 0.930 953 Q CB 1.004 29.686 28.738 -0.093 0.000 1.193 953 Q HN 0.240 nan 8.270 nan 0.000 0.508 954 T N 1.119 115.606 114.554 -0.111 0.000 2.879 954 T HA 0.551 4.901 4.350 -0.000 0.000 0.290 954 T C -0.700 173.874 174.700 -0.210 0.000 0.993 954 T CA -0.530 61.461 62.100 -0.181 0.000 0.975 954 T CB 0.539 69.310 68.868 -0.161 0.000 0.981 954 T HN 0.326 nan 8.240 nan 0.000 0.439 955 I N 2.938 123.354 120.570 -0.257 0.000 2.404 955 I HA 0.415 4.585 4.170 -0.000 0.000 0.293 955 I C -1.059 174.929 176.117 -0.215 0.000 0.992 955 I CA -1.048 60.163 61.300 -0.148 0.000 1.149 955 I CB 1.357 39.300 38.000 -0.093 0.000 1.315 955 I HN 0.610 nan 8.210 nan 0.000 0.446 956 Y N 4.576 124.923 120.300 0.078 0.000 2.369 956 Y HA 0.375 4.925 4.550 -0.000 0.000 0.337 956 Y C 0.039 176.033 175.900 0.156 0.000 0.961 956 Y CA -0.719 57.440 58.100 0.097 0.000 1.186 956 Y CB 0.582 39.079 38.460 0.061 0.000 1.139 956 Y HN 0.558 nan 8.280 nan 0.000 0.494 957 H N 0.967 120.135 119.070 0.164 0.000 2.538 957 H HA 0.745 5.301 4.556 -0.000 0.000 0.353 957 H C -0.922 174.505 175.328 0.164 0.000 1.109 957 H CA -0.964 55.173 56.048 0.149 0.000 1.192 957 H CB 1.683 31.505 29.762 0.100 0.000 1.555 957 H HN 0.618 nan 8.280 nan 0.000 0.518 958 Q N 1.660 121.574 119.800 0.190 0.000 2.630 958 Q HA 0.354 4.694 4.340 -0.000 0.000 0.295 958 Q C -1.713 174.393 176.000 0.177 0.000 0.944 958 Q CA -1.158 54.730 55.803 0.143 0.000 0.766 958 Q CB 1.854 30.692 28.738 0.166 0.000 1.471 958 Q HN 0.596 nan 8.270 nan 0.000 0.416 959 D N 1.412 121.901 120.400 0.149 0.000 2.329 959 D HA 0.443 5.082 4.640 -0.000 0.000 0.232 959 D C -0.684 175.695 176.300 0.131 0.000 1.088 959 D CA -0.137 53.938 54.000 0.126 0.000 0.835 959 D CB 1.043 41.901 40.800 0.097 0.000 1.078 959 D HN 0.378 nan 8.370 nan 0.000 0.495 960 I N 3.287 123.912 120.570 0.091 0.000 2.315 960 I HA 0.308 4.478 4.170 -0.000 0.000 0.291 960 I C 0.008 176.138 176.117 0.021 0.000 1.006 960 I CA -0.561 60.773 61.300 0.058 0.000 1.265 960 I CB 0.606 38.556 38.000 -0.083 0.000 1.387 960 I HN 0.385 nan 8.210 nan 0.000 0.475 961 N N 5.168 123.902 118.700 0.056 0.000 3.277 961 N HA 0.334 5.073 4.740 -0.000 0.000 0.278 961 N C -0.068 175.447 175.510 0.008 0.000 1.544 961 N CA -0.958 52.095 53.050 0.005 0.000 0.869 961 N CB 0.881 39.376 38.487 0.012 0.000 1.584 961 N HN 0.322 nan 8.380 nan 0.000 0.564 962 L N -0.670 120.543 121.223 -0.016 0.000 2.291 962 L HA 0.033 4.373 4.340 -0.000 0.000 0.214 962 L C 1.199 178.073 176.870 0.008 0.000 1.120 962 L CA 0.856 55.684 54.840 -0.019 0.000 0.799 962 L CB -0.605 41.440 42.059 -0.023 0.000 0.925 962 L HN 0.543 nan 8.230 nan 0.000 0.446 963 N N 0.668 119.378 118.700 0.017 0.000 2.080 963 N HA -0.147 4.593 4.740 -0.000 0.000 0.189 963 N C 1.604 177.129 175.510 0.024 0.000 1.036 963 N CA 1.339 54.401 53.050 0.020 0.000 0.846 963 N CB -0.213 38.285 38.487 0.019 0.000 1.015 963 N HN 0.204 nan 8.380 nan 0.000 0.423 964 N N -0.316 118.408 118.700 0.039 0.000 2.084 964 N HA -0.074 4.665 4.740 -0.000 0.000 0.190 964 N C -0.056 175.366 175.510 -0.147 0.000 1.030 964 N CA 1.148 54.192 53.050 -0.009 0.000 0.849 964 N CB 0.004 38.570 38.487 0.132 0.000 1.012 964 N HN 0.383 nan 8.380 nan 0.000 0.423 965 H N -1.056 118.029 119.070 0.025 0.000 2.379 965 H HA 0.189 4.745 4.556 -0.000 0.000 0.229 965 H C -1.810 173.418 175.328 -0.167 0.000 1.423 965 H CA -1.287 54.749 56.048 -0.019 0.000 1.375 965 H CB 1.259 30.892 29.762 -0.216 0.000 1.592 965 H HN 0.243 nan 8.280 nan 0.000 0.507 966 P HA -0.191 nan 4.420 nan 0.000 0.221 966 P C 1.914 179.262 177.300 0.080 0.000 1.145 966 P CA 1.065 64.199 63.100 0.056 0.000 0.795 966 P CB -0.169 31.584 31.700 0.090 0.000 0.775 967 W N 0.648 122.027 121.300 0.131 0.000 2.374 967 W HA -0.105 4.555 4.660 -0.000 0.000 0.288 967 W C 1.637 178.242 176.519 0.142 0.000 1.218 967 W CA 0.343 57.768 57.345 0.135 0.000 1.245 967 W CB -1.882 27.682 29.460 0.172 0.000 1.126 967 W HN -0.103 nan 8.180 nan 0.000 0.545 968 I N 2.107 122.336 120.570 -0.568 0.000 2.264 968 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 968 I C 2.880 178.935 176.117 -0.103 0.000 1.111 968 I CA 1.863 62.860 61.300 -0.505 0.000 1.382 968 I CB -1.306 36.285 38.000 -0.682 0.000 1.060 968 I HN 0.050 nan 8.210 nan 0.000 0.418 969 G N 0.020 108.780 108.800 -0.067 0.000 2.501 969 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.220 969 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.220 969 G C 1.081 176.008 174.900 0.045 0.000 1.114 969 G CA 0.787 45.885 45.100 -0.004 0.000 0.757 969 G HN 0.315 nan 8.290 nan 0.000 0.559 970 D N -1.258 119.210 120.400 0.112 0.000 2.363 970 D HA 0.064 4.704 4.640 -0.000 0.000 0.214 970 D C 0.072 176.494 176.300 0.203 0.000 1.093 970 D CA -0.118 53.970 54.000 0.146 0.000 0.837 970 D CB 0.098 41.005 40.800 0.178 0.000 0.948 970 D HN 0.366 nan 8.370 nan 0.000 0.507 971 H N 1.562 120.692 119.070 0.100 0.000 2.643 971 H HA 0.316 4.871 4.556 -0.000 0.000 0.259 971 H C -0.606 174.687 175.328 -0.058 0.000 1.298 971 H CA -0.327 55.758 56.048 0.062 0.000 1.301 971 H CB 0.049 29.914 29.762 0.172 0.000 1.422 971 H HN -0.164 nan 8.280 nan 0.000 0.521 972 R N 3.640 123.924 120.500 -0.361 0.000 2.265 972 R HA 0.355 4.695 4.340 -0.000 0.000 0.328 972 R C -0.772 175.232 176.300 -0.493 0.000 0.969 972 R CA -0.844 55.073 56.100 -0.305 0.000 0.832 972 R CB 2.073 32.268 30.300 -0.176 0.000 1.139 972 R HN 0.130 nan 8.270 nan 0.000 0.457 973 V N 4.417 124.054 119.914 -0.463 0.000 2.398 973 V HA 0.177 4.296 4.120 -0.000 0.000 0.286 973 V C -0.323 175.573 176.094 -0.329 0.000 1.026 973 V CA -0.780 61.124 62.300 -0.661 0.000 0.868 973 V CB 0.661 31.923 31.823 -0.935 0.000 0.982 973 V HN 0.787 nan 8.190 nan 0.000 0.443 974 Y N 3.018 123.153 120.300 -0.276 0.000 3.225 974 Y HA -0.253 4.297 4.550 -0.001 0.000 0.211 974 Y C 1.193 177.020 175.900 -0.122 0.000 1.223 974 Y CA 0.975 58.978 58.100 -0.161 0.000 1.284 974 Y CB -1.960 36.424 38.460 -0.127 0.000 1.367 974 Y HN 0.979 nan 8.280 nan 0.000 0.566 975 D N -0.570 119.795 120.400 -0.058 0.000 2.811 975 D HA -0.199 4.441 4.640 -0.000 0.000 0.231 975 D C -0.553 175.737 176.300 -0.016 0.000 1.157 975 D CA 1.618 55.592 54.000 -0.044 0.000 0.716 975 D CB -0.425 40.366 40.800 -0.016 0.000 1.077 975 D HN 0.505 nan 8.370 nan 0.000 0.428 976 T N 1.089 115.633 114.554 -0.017 0.000 2.812 976 T HA 0.450 4.799 4.350 -0.000 0.000 0.282 976 T C -2.579 172.133 174.700 0.021 0.000 0.990 976 T CA -1.250 60.864 62.100 0.024 0.000 0.960 976 T CB 2.346 71.239 68.868 0.041 0.000 0.948 976 T HN -0.139 nan 8.240 nan 0.000 0.438 977 P HA 0.270 nan 4.420 nan 0.000 0.266 977 P C -0.990 176.362 177.300 0.087 0.000 1.215 977 P CA -0.128 62.990 63.100 0.031 0.000 0.763 977 P CB 0.386 32.085 31.700 -0.002 0.000 0.806 978 V N 5.613 125.606 119.914 0.132 0.000 2.789 978 V HA 0.348 4.468 4.120 -0.000 0.000 0.311 978 V C 0.265 176.468 176.094 0.181 0.000 1.073 978 V CA -0.753 61.664 62.300 0.196 0.000 0.921 978 V CB 2.344 34.339 31.823 0.286 0.000 1.009 978 V HN 0.357 nan 8.190 nan 0.000 0.426 979 I N 6.837 127.418 120.570 0.018 0.000 2.379 979 I HA 0.239 4.409 4.170 -0.000 0.000 0.290 979 I C -1.919 174.143 176.117 -0.092 0.000 1.063 979 I CA -1.429 59.806 61.300 -0.109 0.000 1.351 979 I CB 1.293 39.183 38.000 -0.184 0.000 1.410 979 I HN 0.422 nan 8.210 nan 0.000 0.505 980 P HA 0.043 nan 4.420 nan 0.000 0.271 980 P C 0.934 178.049 177.300 -0.308 0.000 1.216 980 P CA -0.099 62.888 63.100 -0.189 0.000 0.776 980 P CB 1.033 32.535 31.700 -0.331 0.000 0.881 981 G N 2.455 111.010 108.800 -0.408 0.000 2.505 981 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.220 981 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.220 981 G C 1.388 175.947 174.900 -0.568 0.000 1.145 981 G CA 1.392 45.941 45.100 -0.918 0.000 0.761 981 G HN 0.503 nan 8.290 nan 0.000 0.571 982 V N -1.001 118.734 119.914 -0.297 0.000 2.828 982 V HA -0.148 3.972 4.120 -0.000 0.000 0.260 982 V C 2.527 178.562 176.094 -0.098 0.000 1.101 982 V CA 2.318 64.616 62.300 -0.004 0.000 1.123 982 V CB -0.781 31.074 31.823 0.053 0.000 0.704 982 V HN 0.253 nan 8.190 nan 0.000 0.493 983 S N 0.193 115.717 115.700 -0.292 0.000 2.383 983 S HA -0.161 4.309 4.470 -0.000 0.000 0.229 983 S C 1.714 176.152 174.600 -0.270 0.000 1.030 983 S CA 2.099 60.088 58.200 -0.351 0.000 1.002 983 S CB -0.599 62.344 63.200 -0.430 0.000 0.829 983 S HN 0.775 nan 8.310 nan 0.000 0.467 984 Y N 1.526 121.859 120.300 0.056 0.000 2.293 984 Y HA 0.069 4.619 4.550 -0.000 0.000 0.291 984 Y C 2.042 177.976 175.900 0.057 0.000 1.137 984 Y CA -0.188 57.956 58.100 0.074 0.000 1.202 984 Y CB -0.891 37.652 38.460 0.139 0.000 0.990 984 Y HN 0.231 nan 8.280 nan 0.000 0.537 985 I N -0.188 120.499 120.570 0.194 0.000 2.179 985 I HA -0.210 3.960 4.170 -0.000 0.000 0.242 985 I C 1.923 178.056 176.117 0.027 0.000 1.088 985 I CA 0.522 61.889 61.300 0.113 0.000 1.357 985 I CB -0.933 37.138 38.000 0.120 0.000 1.051 985 I HN 0.121 nan 8.210 nan 0.000 0.409 989 L N 1.851 123.045 121.223 -0.048 0.000 2.131 989 L HA 0.034 4.374 4.340 -0.000 0.000 0.210 989 L C 2.917 179.746 176.870 -0.068 0.000 1.092 989 L CA 1.731 56.542 54.840 -0.047 0.000 0.759 989 L CB -0.488 41.547 42.059 -0.040 0.000 0.903 989 L HN 0.407 nan 8.230 nan 0.000 0.435 990 A N -0.219 122.543 122.820 -0.097 0.000 1.969 990 A HA -0.042 4.278 4.320 -0.000 0.000 0.218 990 A C 2.503 179.958 177.584 -0.215 0.000 1.169 990 A CA 1.451 53.407 52.037 -0.135 0.000 0.635 990 A CB -0.485 18.446 19.000 -0.116 0.000 0.810 990 A HN 0.383 nan 8.150 nan 0.000 0.445 991 A N -0.235 122.431 122.820 -0.257 0.000 1.897 991 A HA 0.097 4.417 4.320 -0.000 0.000 0.215 991 A C 2.180 179.723 177.584 -0.069 0.000 1.181 991 A CA 1.874 53.745 52.037 -0.277 0.000 0.620 991 A CB -0.806 17.951 19.000 -0.405 0.000 0.821 991 A HN 1.117 nan 8.150 nan 0.000 0.443 992 V N -3.779 116.106 119.914 -0.048 0.000 3.307 992 V HA 0.528 4.648 4.120 -0.000 0.000 0.253 992 V C 1.103 177.192 176.094 -0.008 0.000 1.149 992 V CA 0.477 62.774 62.300 -0.004 0.000 1.112 992 V CB -1.197 30.630 31.823 0.006 0.000 0.777 992 V HN 1.745 nan 8.190 nan 0.000 0.464 993 G N 0.428 109.213 108.800 -0.025 0.000 2.733 993 G HA2 0.071 4.030 3.960 -0.000 0.000 0.686 993 G HA3 0.071 4.030 3.960 -0.000 0.000 0.686 993 G C -0.547 174.351 174.900 -0.003 0.000 1.373 993 G CA -0.188 44.904 45.100 -0.014 0.000 0.838 993 G HN 1.737 nan 8.290 nan 0.000 0.588 994 V N -0.940 118.978 119.914 0.007 0.000 2.850 994 V HA 0.910 5.030 4.120 -0.000 0.000 0.315 994 V C -1.623 174.490 176.094 0.032 0.000 1.064 994 V CA -1.948 60.362 62.300 0.016 0.000 0.979 994 V CB 1.392 33.227 31.823 0.021 0.000 1.039 994 V HN 0.854 nan 8.190 nan 0.000 0.452 995 P HA 0.681 nan 4.420 nan 0.000 0.271 995 P C -0.524 176.782 177.300 0.009 0.000 1.216 995 P CA 0.095 63.209 63.100 0.023 0.000 0.776 995 P CB 1.011 32.730 31.700 0.031 0.000 0.881 996 A N 1.131 123.949 122.820 -0.004 0.000 2.610 996 A HA 0.804 5.124 4.320 -0.000 0.000 0.291 996 A C -1.733 175.843 177.584 -0.013 0.000 1.086 996 A CA -0.420 51.614 52.037 -0.005 0.000 0.677 996 A CB 1.469 20.465 19.000 -0.005 0.000 1.278 996 A HN 0.573 nan 8.150 nan 0.000 0.414 997 A N 0.243 123.059 122.820 -0.007 0.000 2.374 997 A HA 0.719 5.038 4.320 -0.000 0.000 0.305 997 A C -1.212 176.371 177.584 -0.002 0.000 1.053 997 A CA -0.470 51.561 52.037 -0.009 0.000 0.726 997 A CB 1.419 20.415 19.000 -0.007 0.000 1.229 997 A HN 1.583 nan 8.150 nan 0.000 0.431 998 V N 3.006 122.918 119.914 -0.004 0.000 2.487 998 V HA 0.566 4.686 4.120 -0.000 0.000 0.298 998 V C -0.220 175.872 176.094 -0.002 0.000 1.028 998 V CA -0.505 61.797 62.300 0.004 0.000 0.860 998 V CB 1.356 33.184 31.823 0.009 0.000 0.991 998 V HN 1.038 nan 8.190 nan 0.000 0.427 999 E N 1.413 121.613 120.200 -0.001 0.000 2.359 999 E HA 0.590 4.940 4.350 -0.000 0.000 0.266 999 E C -1.195 175.390 176.600 -0.024 0.000 0.920 999 E CA -1.023 55.368 56.400 -0.014 0.000 0.788 999 E CB 1.776 31.470 29.700 -0.009 0.000 1.279 999 E HN 0.612 nan 8.360 nan 0.000 0.438 1000 D N 0.403 120.770 120.400 -0.055 0.000 2.735 1000 D HA -0.174 4.465 4.640 -0.000 0.000 0.235 1000 D C -0.879 175.348 176.300 -0.122 0.000 1.175 1000 D CA 0.648 54.597 54.000 -0.086 0.000 0.683 1000 D CB -1.361 39.412 40.800 -0.045 0.000 1.008 1000 D HN 0.377 nan 8.370 nan 0.000 0.416 1001 I N 0.874 121.330 120.570 -0.189 0.000 2.371 1001 I HA 0.274 4.444 4.170 -0.000 0.000 0.290 1001 I C 0.458 176.255 176.117 -0.534 0.000 1.028 1001 I CA -0.312 60.812 61.300 -0.295 0.000 1.345 1001 I CB 0.865 38.715 38.000 -0.251 0.000 1.407 1001 I HN 0.068 nan 8.210 nan 0.000 0.501 1002 N N 5.844 124.217 118.700 -0.544 0.000 2.238 1002 N HA 0.595 5.334 4.740 -0.000 0.000 0.302 1002 N C -1.395 173.781 175.510 -0.556 0.000 1.072 1002 N CA -0.582 52.093 53.050 -0.626 0.000 0.792 1002 N CB 1.510 39.779 38.487 -0.364 0.000 1.425 1002 N HN 0.212 nan 8.380 nan 0.000 0.478 1003 F N 0.828 120.786 119.950 0.013 0.000 2.444 1003 F HA 0.497 5.024 4.527 -0.000 0.000 0.342 1003 F C 0.952 176.854 175.800 0.169 0.000 1.121 1003 F CA -0.762 57.316 58.000 0.130 0.000 0.997 1003 F CB 1.425 40.568 39.000 0.238 0.000 1.130 1003 F HN 0.331 nan 8.300 nan 0.000 0.454 1004 Q N 1.043 121.012 119.800 0.282 0.000 3.073 1004 Q HA 0.278 4.618 4.340 -0.000 0.000 0.219 1004 Q C -0.242 175.900 176.000 0.237 0.000 1.167 1004 Q CA -0.451 55.474 55.803 0.204 0.000 0.334 1004 Q CB -0.095 28.669 28.738 0.043 0.000 5.769 1004 Q HN 0.619 nan 8.270 nan 0.000 0.319 1005 Q N 2.193 122.079 119.800 0.143 0.000 2.352 1005 Q HA 0.323 4.663 4.340 -0.000 0.000 0.260 1005 Q C -2.220 173.965 176.000 0.309 0.000 0.976 1005 Q CA -1.848 54.047 55.803 0.154 0.000 0.881 1005 Q CB -0.113 28.685 28.738 0.099 0.000 1.235 1005 Q HN 0.198 nan 8.270 nan 0.000 0.419 1006 P HA 0.021 nan 4.420 nan 0.000 0.271 1006 P C -0.753 176.663 177.300 0.194 0.000 1.218 1006 P CA -0.211 62.977 63.100 0.148 0.000 0.780 1006 P CB 0.691 32.263 31.700 -0.214 0.000 0.901 1007 L N 4.544 125.687 121.223 -0.135 0.000 2.295 1007 L HA 0.325 4.665 4.340 -0.000 0.000 0.288 1007 L C -0.280 176.555 176.870 -0.057 0.000 1.079 1007 L CA -0.626 54.002 54.840 -0.354 0.000 0.830 1007 L CB -0.688 41.008 42.059 -0.605 0.000 1.200 1007 L HN 0.272 nan 8.230 nan 0.000 0.438 1008 F N 3.748 123.641 119.950 -0.096 0.000 2.556 1008 F HA 0.692 5.218 4.527 -0.001 0.000 0.327 1008 F C -1.229 174.538 175.800 -0.055 0.000 1.059 1008 F CA -1.289 56.672 58.000 -0.065 0.000 0.953 1008 F CB 1.037 40.009 39.000 -0.046 0.000 1.227 1008 F HN 0.046 nan 8.300 nan 0.000 0.478 1009 L N 3.178 124.457 121.223 0.092 0.000 2.337 1009 L HA 0.488 4.828 4.340 -0.000 0.000 0.269 1009 L C 0.903 177.846 176.870 0.121 0.000 1.018 1009 L CA -0.762 54.080 54.840 0.002 0.000 0.876 1009 L CB 1.171 43.208 42.059 -0.036 0.000 1.236 1009 L HN 1.072 nan 8.230 nan 0.000 0.436 1010 A N 2.988 125.902 122.820 0.157 0.000 1.851 1010 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 1010 A C 0.881 178.520 177.584 0.092 0.000 1.195 1010 A CA 1.280 53.440 52.037 0.204 0.000 0.622 1010 A CB -0.090 19.036 19.000 0.209 0.000 0.831 1010 A HN 0.677 nan 8.150 nan 0.000 0.444 1011 E N -0.996 119.232 120.200 0.046 0.000 2.227 1011 E HA 0.376 4.725 4.350 -0.000 0.000 0.268 1011 E C 1.224 177.831 176.600 0.010 0.000 0.990 1011 E CA 0.271 56.686 56.400 0.024 0.000 0.856 1011 E CB 1.399 31.107 29.700 0.014 0.000 1.159 1011 E HN 0.399 nan 8.360 nan 0.000 0.401 1012 S N 1.372 117.077 115.700 0.007 0.000 2.402 1012 S HA -0.257 4.212 4.470 -0.000 0.000 0.233 1012 S C 1.056 175.653 174.600 -0.004 0.000 1.030 1012 S CA 1.853 60.054 58.200 0.001 0.000 1.003 1012 S CB -0.485 62.716 63.200 0.002 0.000 0.813 1012 S HN 0.642 nan 8.310 nan 0.000 0.477 1013 N N -0.087 118.610 118.700 -0.005 0.000 2.203 1013 N HA 0.157 4.897 4.740 -0.000 0.000 0.207 1013 N C -0.485 175.016 175.510 -0.014 0.000 1.130 1013 N CA -0.082 52.963 53.050 -0.007 0.000 0.861 1013 N CB -0.376 38.108 38.487 -0.005 0.000 1.005 1013 N HN 0.090 nan 8.380 nan 0.000 0.507 1014 T N 1.098 115.639 114.554 -0.021 0.000 2.871 1014 T HA 0.075 4.425 4.350 -0.000 0.000 0.296 1014 T C -0.167 174.508 174.700 -0.042 0.000 0.998 1014 T CA 0.485 62.561 62.100 -0.039 0.000 1.162 1014 T CB 0.395 69.230 68.868 -0.055 0.000 0.947 1014 T HN 0.150 nan 8.240 nan 0.000 0.536 1015 T N 5.587 120.116 114.554 -0.042 0.000 2.792 1015 T HA 0.423 4.773 4.350 -0.000 0.000 0.280 1015 T C 0.051 174.724 174.700 -0.044 0.000 0.990 1015 T CA -0.784 61.299 62.100 -0.028 0.000 0.960 1015 T CB 0.874 69.737 68.868 -0.008 0.000 0.939 1015 T HN 0.372 nan 8.240 nan 0.000 0.439 1016 R N 2.446 122.925 120.500 -0.035 0.000 2.360 1016 R HA 0.268 4.608 4.340 -0.000 0.000 0.318 1016 R C -0.230 176.096 176.300 0.043 0.000 0.950 1016 R CA -0.661 55.423 56.100 -0.026 0.000 0.837 1016 R CB 1.850 32.118 30.300 -0.053 0.000 1.165 1016 R HN 0.659 nan 8.270 nan 0.000 0.458 1017 E N 2.598 122.829 120.200 0.052 0.000 2.292 1017 E HA 0.034 4.384 4.350 -0.000 0.000 0.265 1017 E C -0.830 175.950 176.600 0.300 0.000 1.093 1017 E CA 0.359 56.847 56.400 0.146 0.000 0.922 1017 E CB 0.612 30.357 29.700 0.075 0.000 1.001 1017 E HN 0.339 nan 8.360 nan 0.000 0.444 1018 T N 4.792 119.525 114.554 0.297 0.000 2.856 1018 T HA 0.356 4.706 4.350 -0.000 0.000 0.283 1018 T C -0.600 174.290 174.700 0.316 0.000 1.008 1018 T CA -0.749 61.544 62.100 0.322 0.000 0.997 1018 T CB 1.518 70.515 68.868 0.214 0.000 0.992 1018 T HN 0.443 nan 8.240 nan 0.000 0.454 1019 Q N 1.984 121.952 119.800 0.279 0.000 2.274 1019 Q HA 0.524 4.864 4.340 -0.000 0.000 0.268 1019 Q C -1.211 174.885 176.000 0.159 0.000 1.015 1019 Q CA -0.546 55.363 55.803 0.176 0.000 0.775 1019 Q CB 2.945 31.670 28.738 -0.021 0.000 1.256 1019 Q HN 0.567 nan 8.270 nan 0.000 0.442 1023 H N 1.292 120.407 119.070 0.074 0.000 2.679 1023 H HA 0.438 4.994 4.556 -0.000 0.000 0.369 1023 H C 0.249 175.620 175.328 0.071 0.000 1.178 1023 H CA 1.032 57.133 56.048 0.087 0.000 1.419 1023 H CB 0.879 30.736 29.762 0.159 0.000 1.458 1023 H HN 0.630 nan 8.280 nan 0.000 0.605 1024 T N 0.948 115.611 114.554 0.183 0.000 2.919 1024 T HA 0.359 4.709 4.350 -0.000 0.000 0.302 1024 T C 0.248 175.013 174.700 0.109 0.000 1.031 1024 T CA -0.544 61.620 62.100 0.107 0.000 1.127 1024 T CB -0.137 68.773 68.868 0.070 0.000 0.952 1024 T HN 0.713 nan 8.240 nan 0.000 0.540 1025 A N 4.554 127.422 122.820 0.079 0.000 2.531 1025 A HA 0.344 4.664 4.320 -0.000 0.000 0.236 1025 A C 0.614 178.226 177.584 0.047 0.000 1.062 1025 A CA -0.237 51.839 52.037 0.066 0.000 0.760 1025 A CB -0.138 18.891 19.000 0.049 0.000 0.995 1025 A HN 0.998 nan 8.150 nan 0.000 0.501 1026 D N 1.345 121.767 120.400 0.037 0.000 2.469 1026 D HA 0.125 4.765 4.640 -0.000 0.000 0.278 1026 D C 0.707 177.011 176.300 0.007 0.000 1.231 1026 D CA -0.282 53.725 54.000 0.013 0.000 1.075 1026 D CB 0.100 40.895 40.800 -0.007 0.000 1.121 1026 D HN 0.317 nan 8.370 nan 0.000 0.571 1027 N N -1.101 117.597 118.700 -0.004 0.000 2.166 1027 N HA -0.097 4.643 4.740 -0.000 0.000 0.186 1027 N C 1.644 177.153 175.510 -0.002 0.000 1.019 1027 N CA 1.116 54.164 53.050 -0.004 0.000 0.856 1027 N CB -0.478 38.002 38.487 -0.011 0.000 0.993 1027 N HN 0.335 nan 8.380 nan 0.000 0.426 1028 V N -0.971 118.940 119.914 -0.004 0.000 3.461 1028 V HA 0.225 4.345 4.120 -0.000 0.000 0.267 1028 V C 1.564 177.662 176.094 0.007 0.000 1.186 1028 V CA 0.806 63.105 62.300 -0.001 0.000 1.154 1028 V CB -0.856 30.963 31.823 -0.006 0.000 0.802 1028 V HN 0.429 nan 8.190 nan 0.000 0.474 1029 G N 0.415 109.222 108.800 0.012 0.000 2.141 1029 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.242 1029 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.242 1029 G C 0.149 175.068 174.900 0.031 0.000 0.982 1029 G CA 0.072 45.185 45.100 0.021 0.000 0.662 1029 G HN 0.515 nan 8.290 nan 0.000 0.527 1030 K N 0.216 120.636 120.400 0.033 0.000 2.237 1030 K HA 0.431 4.751 4.320 -0.000 0.000 0.270 1030 K C 0.285 176.934 176.600 0.083 0.000 1.015 1030 K CA -0.016 56.302 56.287 0.051 0.000 0.949 1030 K CB 0.681 33.207 32.500 0.044 0.000 0.976 1030 K HN 0.369 nan 8.250 nan 0.000 0.472 1031 Q N 2.147 122.012 119.800 0.108 0.000 2.348 1031 Q HA 0.227 4.567 4.340 -0.000 0.000 0.265 1031 Q C -1.048 175.090 176.000 0.231 0.000 0.998 1031 Q CA -0.641 55.255 55.803 0.156 0.000 0.831 1031 Q CB 0.972 29.782 28.738 0.119 0.000 1.251 1031 Q HN 0.367 nan 8.270 nan 0.000 0.456 1032 F N 2.871 122.882 119.950 0.101 0.000 2.429 1032 F HA 0.350 4.877 4.527 -0.000 0.000 0.348 1032 F C -0.574 175.394 175.800 0.281 0.000 1.109 1032 F CA -0.442 57.626 58.000 0.113 0.000 1.232 1032 F CB 0.729 39.698 39.000 -0.052 0.000 1.157 1032 F HN 0.218 nan 8.300 nan 0.000 0.564 1033 V N 5.382 125.061 119.914 -0.392 0.000 2.709 1033 V HA 0.425 4.545 4.120 -0.000 0.000 0.308 1033 V C -1.001 174.779 176.094 -0.523 0.000 1.062 1033 V CA -0.843 61.291 62.300 -0.277 0.000 0.901 1033 V CB 1.892 33.641 31.823 -0.124 0.000 1.003 1033 V HN 0.749 nan 8.190 nan 0.000 0.425 1034 E N 3.409 123.458 120.200 -0.252 0.000 2.331 1034 E HA 0.769 5.119 4.350 -0.000 0.000 0.275 1034 E C -1.941 174.638 176.600 -0.035 0.000 0.895 1034 E CA -0.880 55.412 56.400 -0.180 0.000 0.753 1034 E CB 2.677 32.380 29.700 0.004 0.000 1.216 1034 E HN 0.264 nan 8.360 nan 0.000 0.434 1035 V N 3.169 122.974 119.914 -0.181 0.000 2.409 1035 V HA 0.462 4.582 4.120 -0.000 0.000 0.291 1035 V C -1.052 174.917 176.094 -0.208 0.000 1.020 1035 V CA -0.493 61.724 62.300 -0.138 0.000 0.848 1035 V CB 0.394 31.984 31.823 -0.388 0.000 0.990 1035 V HN 0.600 nan 8.190 nan 0.000 0.430 1036 F N 2.483 122.418 119.950 -0.026 0.000 2.561 1036 F HA 0.792 5.319 4.527 -0.001 0.000 0.321 1036 F C 0.435 176.421 175.800 0.310 0.000 1.065 1036 F CA -0.404 57.628 58.000 0.054 0.000 0.934 1036 F CB 2.497 41.441 39.000 -0.094 0.000 1.215 1036 F HN 0.530 nan 8.300 nan 0.000 0.471 1037 S N 1.838 117.909 115.700 0.620 0.000 2.579 1037 S HA 0.877 5.347 4.470 -0.000 0.000 0.272 1037 S C -1.240 173.613 174.600 0.422 0.000 1.141 1037 S CA -1.098 57.473 58.200 0.618 0.000 0.843 1037 S CB 2.794 66.260 63.200 0.444 0.000 1.122 1037 S HN 0.874 nan 8.310 nan 0.000 0.468 1038 R N 0.532 121.053 120.500 0.035 0.000 2.774 1038 R HA 0.521 4.860 4.340 -0.000 0.000 0.272 1038 R C -1.550 174.621 176.300 -0.216 0.000 1.000 1038 R CA -0.759 55.176 56.100 -0.276 0.000 0.906 1038 R CB 1.109 30.883 30.300 -0.877 0.000 1.227 1038 R HN 0.654 nan 8.270 nan 0.000 0.468 1039 D N 0.745 121.027 120.400 -0.197 0.000 2.455 1039 D HA 0.005 4.645 4.640 -0.000 0.000 0.241 1039 D C 0.856 177.065 176.300 -0.152 0.000 1.138 1039 D CA 0.971 54.880 54.000 -0.151 0.000 0.877 1039 D CB 1.461 42.181 40.800 -0.132 0.000 1.187 1039 D HN 0.672 nan 8.370 nan 0.000 0.451 1040 G N 3.512 112.253 108.800 -0.099 0.000 2.511 1040 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 1040 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 1040 G C 1.356 176.212 174.900 -0.074 0.000 1.218 1040 G CA 1.527 46.583 45.100 -0.072 0.000 0.788 1040 G HN 0.647 nan 8.290 nan 0.000 0.560 1041 A N 0.922 123.706 122.820 -0.060 0.000 1.829 1041 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 1041 A C 2.266 179.813 177.584 -0.061 0.000 1.207 1041 A CA 2.161 54.168 52.037 -0.050 0.000 0.622 1041 A CB -0.615 18.362 19.000 -0.039 0.000 0.846 1041 A HN 0.344 nan 8.150 nan 0.000 0.447 1042 K N -0.675 119.684 120.400 -0.068 0.000 2.281 1042 K HA -0.122 4.198 4.320 -0.000 0.000 0.203 1042 K C -0.351 176.197 176.600 -0.088 0.000 1.046 1042 K CA 0.908 57.154 56.287 -0.069 0.000 0.938 1042 K CB -0.148 32.312 32.500 -0.066 0.000 0.737 1042 K HN 0.519 nan 8.250 nan 0.000 0.458 1043 Q N 0.747 120.474 119.800 -0.123 0.000 2.449 1043 Q HA -0.192 4.147 4.340 -0.000 0.000 0.351 1043 Q C -0.448 175.446 176.000 -0.176 0.000 1.456 1043 Q CA 0.852 56.555 55.803 -0.167 0.000 0.951 1043 Q CB -1.466 27.199 28.738 -0.120 0.000 1.153 1043 Q HN 0.525 nan 8.270 nan 0.000 0.341 1044 E N 0.182 120.256 120.200 -0.210 0.000 2.602 1044 E HA 0.277 4.627 4.350 -0.000 0.000 0.255 1044 E C -0.120 176.343 176.600 -0.229 0.000 1.268 1044 E CA -0.632 55.665 56.400 -0.172 0.000 1.007 1044 E CB 0.773 30.391 29.700 -0.136 0.000 1.208 1044 E HN 0.223 nan 8.360 nan 0.000 0.584 1045 E N 0.074 120.196 120.200 -0.130 0.000 2.366 1045 E HA 0.103 4.452 4.350 -0.000 0.000 0.266 1045 E C -1.369 175.205 176.600 -0.043 0.000 1.051 1045 E CA -0.042 56.312 56.400 -0.077 0.000 0.884 1045 E CB 0.385 30.096 29.700 0.020 0.000 1.006 1045 E HN 0.242 nan 8.360 nan 0.000 0.417 1046 W N 2.678 124.011 121.300 0.055 0.000 2.210 1046 W HA 0.124 4.784 4.660 0.000 0.000 0.330 1046 W C 0.351 176.946 176.519 0.127 0.000 1.334 1046 W CA -0.030 57.383 57.345 0.114 0.000 1.227 1046 W CB 0.465 30.007 29.460 0.137 0.000 1.178 1046 W HN 0.268 nan 8.180 nan 0.000 0.560 1047 Q N 2.454 122.439 119.800 0.307 0.000 2.316 1047 Q HA 0.235 4.574 4.340 -0.000 0.000 0.264 1047 Q C -0.593 175.205 176.000 -0.338 0.000 0.987 1047 Q CA -1.004 54.791 55.803 -0.013 0.000 0.852 1047 Q CB 2.355 31.024 28.738 -0.114 0.000 1.287 1047 Q HN 0.447 nan 8.270 nan 0.000 0.448 1048 Q N 1.722 121.210 119.800 -0.520 0.000 2.243 1048 Q HA 0.142 4.482 4.340 -0.000 0.000 0.252 1048 Q C -0.057 175.494 176.000 -0.749 0.000 0.909 1048 Q CA -0.144 55.103 55.803 -0.926 0.000 0.922 1048 Q CB 0.722 28.881 28.738 -0.966 0.000 1.215 1048 Q HN 0.750 nan 8.270 nan 0.000 0.427 1049 H N 0.836 119.686 119.070 -0.367 0.000 2.788 1049 H HA 0.412 4.968 4.556 -0.000 0.000 0.262 1049 H C -0.455 174.757 175.328 -0.194 0.000 0.968 1049 H CA 0.704 56.617 56.048 -0.225 0.000 1.218 1049 H CB 1.275 30.872 29.762 -0.275 0.000 1.443 1049 H HN 0.591 nan 8.280 nan 0.000 0.478 1050 A N 0.942 123.604 122.820 -0.263 0.000 2.604 1050 A HA 0.579 4.899 4.320 -0.000 0.000 0.295 1050 A C -0.511 176.938 177.584 -0.226 0.000 1.067 1050 A CA -0.131 51.819 52.037 -0.145 0.000 0.683 1050 A CB 1.669 20.611 19.000 -0.097 0.000 1.281 1050 A HN 0.230 nan 8.150 nan 0.000 0.407 1054 V N 2.947 122.902 119.914 0.068 0.000 2.470 1054 V HA 0.343 4.463 4.120 -0.000 0.000 0.276 1054 V C 1.011 177.132 176.094 0.044 0.000 1.040 1054 V CA -0.154 62.173 62.300 0.045 0.000 1.008 1054 V CB 1.353 33.204 31.823 0.046 0.000 0.990 1054 V HN 0.880 nan 8.190 nan 0.000 0.477 1055 S N 3.229 118.945 115.700 0.028 0.000 2.568 1055 S HA 0.030 4.499 4.470 -0.000 0.000 0.282 1055 S C 1.385 175.998 174.600 0.022 0.000 1.338 1055 S CA -0.265 57.948 58.200 0.022 0.000 1.045 1055 S CB 0.563 63.770 63.200 0.011 0.000 0.873 1055 S HN 0.946 nan 8.310 nan 0.000 0.516 1056 E N 3.206 123.418 120.200 0.020 0.000 2.482 1056 E HA -0.053 4.297 4.350 -0.000 0.000 0.196 1056 E C -0.450 176.159 176.600 0.015 0.000 1.047 1056 E CA 0.497 56.908 56.400 0.019 0.000 0.869 1056 E CB -0.157 29.553 29.700 0.017 0.000 0.836 1056 E HN 0.441 nan 8.360 nan 0.000 0.520 1057 N N 3.153 121.860 118.700 0.012 0.000 2.446 1057 N HA 0.250 4.990 4.740 -0.000 0.000 0.265 1057 N C -2.530 172.986 175.510 0.009 0.000 0.975 1057 N CA -1.561 51.494 53.050 0.009 0.000 0.928 1057 N CB 1.670 40.161 38.487 0.007 0.000 1.160 1057 N HN 0.038 nan 8.380 nan 0.000 0.495 1058 P HA 0.026 nan 4.420 nan 0.000 0.263 1058 P C -2.391 174.913 177.300 0.007 0.000 1.175 1058 P CA -0.537 62.569 63.100 0.010 0.000 0.761 1058 P CB -0.356 31.352 31.700 0.013 0.000 0.794 1059 P HA 0.106 nan 4.420 nan 0.000 0.268 1059 P C -2.246 175.058 177.300 0.007 0.000 1.208 1059 P CA -0.980 62.121 63.100 0.000 0.000 0.777 1059 P CB -0.951 30.744 31.700 -0.009 0.000 0.875 1060 P HA 0.185 nan 4.420 nan 0.000 0.271 1060 P C -2.246 175.064 177.300 0.017 0.000 1.216 1060 P CA -1.339 61.768 63.100 0.013 0.000 0.776 1060 P CB -0.997 30.710 31.700 0.011 0.000 0.881 1061 P HA 0.102 nan 4.420 nan 0.000 0.265 1061 P C -2.126 175.196 177.300 0.037 0.000 1.193 1061 P CA -0.807 62.314 63.100 0.036 0.000 0.765 1061 P CB -0.983 30.740 31.700 0.039 0.000 0.823 1062 P HA -0.031 nan 4.420 nan 0.000 0.264 1062 P C 0.573 177.903 177.300 0.050 0.000 1.183 1062 P CA 0.286 63.415 63.100 0.048 0.000 0.763 1062 P CB 0.516 32.261 31.700 0.075 0.000 0.807 1063 T N 1.834 116.413 114.554 0.042 0.000 3.026 1063 T HA 0.065 4.414 4.350 -0.000 0.000 0.245 1063 T C 0.638 175.362 174.700 0.041 0.000 1.004 1063 T CA -0.188 61.934 62.100 0.038 0.000 1.069 1063 T CB -0.236 68.650 68.868 0.030 0.000 1.005 1063 T HN 0.226 nan 8.240 nan 0.000 0.472 1064 L N 3.154 124.406 121.223 0.048 0.000 2.500 1064 L HA 0.458 4.797 4.340 -0.000 0.000 0.272 1064 L C 0.209 177.110 176.870 0.052 0.000 1.149 1064 L CA 0.201 55.074 54.840 0.054 0.000 0.897 1064 L CB 0.537 42.640 42.059 0.074 0.000 1.178 1064 L HN 0.096 nan 8.230 nan 0.000 0.473 1065 S N 3.682 119.401 115.700 0.032 0.000 2.758 1065 S HA 0.877 5.347 4.470 -0.000 0.000 0.292 1065 S C -0.863 173.722 174.600 -0.024 0.000 1.131 1065 S CA -0.540 57.666 58.200 0.011 0.000 0.997 1065 S CB 1.316 64.519 63.200 0.004 0.000 1.111 1065 S HN 0.589 nan 8.310 nan 0.000 0.552 1066 V N 1.797 121.671 119.914 -0.068 0.000 2.903 1066 V HA 0.256 4.375 4.120 -0.000 0.000 0.289 1066 V C -1.665 174.335 176.094 -0.157 0.000 1.355 1066 V CA -0.838 61.375 62.300 -0.145 0.000 0.953 1066 V CB 2.147 33.803 31.823 -0.279 0.000 1.102 1066 V HN 1.004 nan 8.190 nan 0.000 0.435 1067 D N 3.197 123.504 120.400 -0.155 0.000 2.352 1067 D HA 0.287 4.927 4.640 -0.000 0.000 0.245 1067 D C 0.735 176.897 176.300 -0.230 0.000 1.224 1067 D CA -0.064 53.844 54.000 -0.154 0.000 0.879 1067 D CB 1.245 41.977 40.800 -0.113 0.000 1.057 1067 D HN 0.420 nan 8.370 nan 0.000 0.491 1068 I N 6.216 126.628 120.570 -0.263 0.000 2.286 1068 I HA -0.000 4.170 4.170 -0.000 0.000 0.245 1068 I C -1.086 174.819 176.117 -0.354 0.000 1.104 1068 I CA 0.413 61.475 61.300 -0.397 0.000 1.397 1068 I CB -0.432 37.272 38.000 -0.492 0.000 1.072 1068 I HN 0.478 nan 8.210 nan 0.000 0.417 1069 P HA -0.055 nan 4.420 nan 0.000 0.221 1069 P C 1.372 178.564 177.300 -0.181 0.000 1.150 1069 P CA 1.439 64.430 63.100 -0.182 0.000 0.800 1069 P CB -0.108 31.527 31.700 -0.108 0.000 0.787 1070 A N -0.803 121.912 122.820 -0.176 0.000 1.929 1070 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 1070 A C 2.014 179.488 177.584 -0.183 0.000 1.176 1070 A CA 1.094 53.042 52.037 -0.147 0.000 0.628 1070 A CB -1.495 17.434 19.000 -0.117 0.000 0.816 1070 A HN 0.061 nan 8.150 nan 0.000 0.444 1071 L N -0.253 120.813 121.223 -0.262 0.000 2.012 1071 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 1071 L C 2.261 178.910 176.870 -0.368 0.000 1.073 1071 L CA 1.721 56.380 54.840 -0.302 0.000 0.748 1071 L CB -0.717 41.089 42.059 -0.421 0.000 0.891 1071 L HN 0.501 nan 8.230 nan 0.000 0.431 1072 C N -1.164 117.836 119.300 -0.501 0.000 2.546 1072 C HA 0.009 4.469 4.460 -0.000 0.000 0.275 1072 C C 2.263 177.122 174.990 -0.219 0.000 1.393 1072 C CA -0.025 58.643 59.018 -0.584 0.000 1.703 1072 C CB -1.459 25.871 27.740 -0.684 0.000 1.710 1072 C HN 0.512 nan 8.230 nan 0.000 0.581 1073 E N 0.432 120.538 120.200 -0.157 0.000 2.490 1073 E HA -0.031 4.319 4.350 -0.000 0.000 0.209 1073 E C 2.040 178.614 176.600 -0.042 0.000 0.971 1073 E CA 0.153 56.512 56.400 -0.069 0.000 0.988 1073 E CB 0.247 29.908 29.700 -0.065 0.000 1.029 1073 E HN 0.843 nan 8.360 nan 0.000 0.496 1074 Q N -0.747 119.018 119.800 -0.058 0.000 2.280 1074 Q HA 0.233 4.573 4.340 -0.000 0.000 0.228 1074 Q C 0.634 176.638 176.000 0.006 0.000 0.857 1074 Q CA -0.100 55.689 55.803 -0.023 0.000 0.939 1074 Q CB 0.497 29.218 28.738 -0.028 0.000 1.114 1074 Q HN 0.066 nan 8.270 nan 0.000 0.514 1075 L N 0.742 121.967 121.223 0.004 0.000 2.569 1075 L HA 0.534 4.874 4.340 -0.000 0.000 0.247 1075 L C 0.011 176.976 176.870 0.158 0.000 1.135 1075 L CA -1.253 53.639 54.840 0.086 0.000 0.812 1075 L CB 0.912 43.033 42.059 0.104 0.000 1.431 1075 L HN 0.005 nan 8.230 nan 0.000 0.499 1076 R N 0.293 120.930 120.500 0.228 0.000 2.473 1076 R HA 0.355 4.695 4.340 -0.000 0.000 0.303 1076 R C -2.550 173.889 176.300 0.231 0.000 1.002 1076 R CA -1.736 54.487 56.100 0.205 0.000 0.884 1076 R CB 1.557 31.920 30.300 0.105 0.000 1.173 1076 R HN 0.248 nan 8.270 nan 0.000 0.464 1077 P HA -0.026 nan 4.420 nan 0.000 0.266 1077 P C -0.663 176.572 177.300 -0.108 0.000 1.193 1077 P CA 0.029 63.068 63.100 -0.101 0.000 0.770 1077 P CB 0.661 32.305 31.700 -0.093 0.000 0.836 1078 L N 1.947 123.044 121.223 -0.210 0.000 2.344 1078 L HA 0.367 4.707 4.340 -0.000 0.000 0.272 1078 L C 0.487 177.283 176.870 -0.124 0.000 1.035 1078 L CA -0.571 54.205 54.840 -0.107 0.000 0.807 1078 L CB 1.162 43.175 42.059 -0.077 0.000 1.237 1078 L HN 0.284 nan 8.230 nan 0.000 0.442 1079 D N -0.257 120.105 120.400 -0.063 0.000 2.295 1079 D HA 0.081 4.721 4.640 -0.000 0.000 0.248 1079 D C 1.188 177.448 176.300 -0.066 0.000 1.154 1079 D CA -0.044 53.919 54.000 -0.061 0.000 0.857 1079 D CB 1.375 42.156 40.800 -0.032 0.000 1.117 1079 D HN 0.637 nan 8.370 nan 0.000 0.468 1080 T N 0.515 115.020 114.554 -0.082 0.000 2.881 1080 T HA -0.195 4.155 4.350 -0.000 0.000 0.270 1080 T C 1.214 175.875 174.700 -0.065 0.000 1.068 1080 T CA 0.944 62.997 62.100 -0.078 0.000 1.131 1080 T CB -0.105 68.723 68.868 -0.067 0.000 0.871 1080 T HN 0.287 nan 8.240 nan 0.000 0.479 1081 D N 1.717 122.089 120.400 -0.046 0.000 2.149 1081 D HA -0.079 4.561 4.640 -0.000 0.000 0.198 1081 D C 2.385 178.651 176.300 -0.057 0.000 0.990 1081 D CA 1.813 55.791 54.000 -0.037 0.000 0.839 1081 D CB -0.772 40.016 40.800 -0.021 0.000 0.948 1081 D HN 0.546 nan 8.370 nan 0.000 0.460 1082 T N 0.694 115.220 114.554 -0.047 0.000 2.788 1082 T HA -0.094 4.256 4.350 -0.000 0.000 0.268 1082 T C 2.249 176.840 174.700 -0.181 0.000 1.044 1082 T CA 0.657 62.740 62.100 -0.028 0.000 1.139 1082 T CB -0.241 68.683 68.868 0.093 0.000 0.867 1082 T HN 0.164 nan 8.240 nan 0.000 0.454 1083 L N 0.838 121.898 121.223 -0.272 0.000 2.072 1083 L HA -0.050 4.290 4.340 -0.000 0.000 0.205 1083 L C 2.983 179.419 176.870 -0.724 0.000 1.079 1083 L CA 1.135 55.633 54.840 -0.570 0.000 0.752 1083 L CB -1.194 40.602 42.059 -0.439 0.000 0.906 1083 L HN 0.261 nan 8.230 nan 0.000 0.436 1084 T N -0.741 113.637 114.554 -0.293 0.000 2.759 1084 T HA -0.213 4.137 4.350 -0.000 0.000 0.269 1084 T C 1.699 176.341 174.700 -0.098 0.000 1.042 1084 T CA 1.428 63.485 62.100 -0.072 0.000 1.140 1084 T CB -0.197 68.689 68.868 0.031 0.000 0.864 1084 T HN 0.377 nan 8.240 nan 0.000 0.455 1085 E N 0.414 120.532 120.200 -0.136 0.000 2.106 1085 E HA 0.009 4.359 4.350 -0.000 0.000 0.192 1085 E C 2.163 178.695 176.600 -0.114 0.000 0.984 1085 E CA 0.648 56.996 56.400 -0.086 0.000 0.806 1085 E CB -0.223 29.445 29.700 -0.053 0.000 0.750 1085 E HN 0.444 nan 8.360 nan 0.000 0.458 1086 I N 0.408 120.825 120.570 -0.256 0.000 2.179 1086 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 1086 I C 1.918 177.981 176.117 -0.090 0.000 1.088 1086 I CA 1.098 62.248 61.300 -0.250 0.000 1.357 1086 I CB -0.152 37.557 38.000 -0.485 0.000 1.051 1086 I HN 0.162 nan 8.210 nan 0.000 0.409 1087 Y N 0.568 120.843 120.300 -0.040 0.000 2.145 1087 Y HA -0.194 4.356 4.550 -0.001 0.000 0.286 1087 Y C 2.644 178.509 175.900 -0.058 0.000 1.145 1087 Y CA 0.733 58.816 58.100 -0.029 0.000 1.148 1087 Y CB -1.515 36.933 38.460 -0.020 0.000 0.981 1087 Y HN 0.130 nan 8.280 nan 0.000 0.507 1088 A N -0.624 122.251 122.820 0.091 0.000 2.024 1088 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 1088 A C 2.410 179.997 177.584 0.006 0.000 1.164 1088 A CA 1.950 53.995 52.037 0.013 0.000 0.643 1088 A CB -0.921 18.081 19.000 0.003 0.000 0.806 1088 A HN 0.401 nan 8.150 nan 0.000 0.451 1089 S N -0.560 115.157 115.700 0.028 0.000 2.481 1089 S HA 0.006 4.476 4.470 -0.000 0.000 0.231 1089 S C 1.256 175.894 174.600 0.063 0.000 0.996 1089 S CA 1.103 59.327 58.200 0.040 0.000 0.942 1089 S CB -0.376 62.851 63.200 0.045 0.000 0.768 1089 S HN 0.790 nan 8.310 nan 0.000 0.520 1090 I N -2.373 118.249 120.570 0.087 0.000 3.816 1090 I HA 0.458 4.628 4.170 -0.000 0.000 0.334 1090 I C 0.131 176.238 176.117 -0.018 0.000 1.551 1090 I CA -0.434 60.931 61.300 0.109 0.000 1.153 1090 I CB 0.030 38.184 38.000 0.256 0.000 1.197 1090 I HN -0.126 nan 8.210 nan 0.000 0.439 1091 S N 1.283 116.906 115.700 -0.128 0.000 3.641 1091 S HA -0.158 4.312 4.470 -0.000 0.000 0.346 1091 S C -0.155 174.165 174.600 -0.468 0.000 1.074 1091 S CA 0.822 58.818 58.200 -0.341 0.000 1.026 1091 S CB -1.295 61.508 63.200 -0.660 0.000 0.908 1091 S HN 0.621 nan 8.310 nan 0.000 0.479 1092 L N 1.260 122.311 121.223 -0.286 0.000 2.333 1092 L HA 0.801 5.141 4.340 -0.000 0.000 0.280 1092 L C -0.702 175.962 176.870 -0.344 0.000 1.004 1092 L CA -0.426 54.165 54.840 -0.416 0.000 0.820 1092 L CB 1.959 43.840 42.059 -0.297 0.000 1.247 1092 L HN -0.019 nan 8.230 nan 0.000 0.416 1093 V N 5.467 125.114 119.914 -0.444 0.000 2.577 1093 V HA 0.380 4.500 4.120 -0.000 0.000 0.303 1093 V C -1.084 174.822 176.094 -0.314 0.000 1.042 1093 V CA -0.555 61.582 62.300 -0.272 0.000 0.872 1093 V CB 1.492 33.232 31.823 -0.137 0.000 0.998 1093 V HN 0.575 nan 8.190 nan 0.000 0.423 1094 Y N 2.775 123.058 120.300 -0.028 0.000 2.404 1094 Y HA 0.605 5.155 4.550 -0.000 0.000 0.344 1094 Y C 1.176 177.093 175.900 0.029 0.000 0.970 1094 Y CA -0.179 57.923 58.100 0.004 0.000 1.180 1094 Y CB 1.548 40.016 38.460 0.013 0.000 1.138 1094 Y HN 0.784 nan 8.280 nan 0.000 0.510 1095 G N 4.306 113.213 108.800 0.179 0.000 2.621 1095 G HA2 0.344 4.304 3.960 -0.000 0.000 0.271 1095 G HA3 0.344 4.304 3.960 -0.000 0.000 0.271 1095 G C -2.516 172.462 174.900 0.129 0.000 1.236 1095 G CA -1.473 43.702 45.100 0.125 0.000 0.958 1095 G HN 0.299 nan 8.290 nan 0.000 0.512 1099 Q N 0.897 120.701 119.800 0.007 0.000 2.815 1099 Q HA 0.341 4.680 4.340 -0.000 0.000 0.235 1099 Q C 1.192 177.143 176.000 -0.082 0.000 1.354 1099 Q CA 0.406 56.183 55.803 -0.044 0.000 0.953 1099 Q CB 0.698 29.438 28.738 0.004 0.000 1.613 1099 Q HN 0.359 nan 8.270 nan 0.000 0.572 1100 A N 1.443 124.182 122.820 -0.136 0.000 2.267 1100 A HA 0.115 4.435 4.320 -0.000 0.000 0.213 1100 A C 0.610 178.089 177.584 -0.175 0.000 1.192 1100 A CA -0.103 51.849 52.037 -0.143 0.000 0.851 1100 A CB 0.782 19.697 19.000 -0.141 0.000 0.881 1100 A HN 0.369 nan 8.150 nan 0.000 0.494 1101 V N 1.354 121.166 119.914 -0.171 0.000 2.356 1101 V HA 0.149 4.269 4.120 -0.000 0.000 0.258 1101 V C 1.447 177.455 176.094 -0.143 0.000 1.065 1101 V CA -0.080 62.122 62.300 -0.163 0.000 0.935 1101 V CB 0.277 32.017 31.823 -0.138 0.000 1.061 1101 V HN 0.609 nan 8.190 nan 0.000 0.484 1102 R N 2.761 123.168 120.500 -0.155 0.000 2.062 1102 R HA -0.002 4.338 4.340 -0.000 0.000 0.229 1102 R C 0.751 176.951 176.300 -0.167 0.000 1.128 1102 R CA 1.063 57.082 56.100 -0.135 0.000 0.960 1102 R CB 0.320 30.547 30.300 -0.121 0.000 0.855 1102 R HN 0.691 nan 8.270 nan 0.000 0.432 1103 Q N -1.573 118.091 119.800 -0.226 0.000 2.377 1103 Q HA 0.564 4.904 4.340 -0.000 0.000 0.279 1103 Q C -2.113 173.557 176.000 -0.550 0.000 1.049 1103 Q CA -0.511 55.018 55.803 -0.455 0.000 0.825 1103 Q CB 2.433 30.802 28.738 -0.616 0.000 1.401 1103 Q HN 0.258 nan 8.270 nan 0.000 0.404 1104 A N 2.551 124.975 122.820 -0.660 0.000 2.371 1104 A HA 0.866 5.185 4.320 -0.000 0.000 0.311 1104 A C -1.654 175.634 177.584 -0.493 0.000 1.068 1104 A CA -0.536 51.270 52.037 -0.386 0.000 0.744 1104 A CB 1.154 20.049 19.000 -0.174 0.000 1.239 1104 A HN 0.571 nan 8.150 nan 0.000 0.435 1105 W N 1.216 122.554 121.300 0.063 0.000 2.781 1105 W HA 0.685 5.345 4.660 -0.000 0.000 0.345 1105 W C -1.119 175.442 176.519 0.070 0.000 1.085 1105 W CA -0.644 56.739 57.345 0.063 0.000 1.198 1105 W CB 2.127 31.624 29.460 0.063 0.000 1.423 1105 W HN 0.583 nan 8.180 nan 0.000 0.532 1106 I N 0.861 121.602 120.570 0.286 0.000 2.619 1106 I HA 0.676 4.846 4.170 -0.000 0.000 0.292 1106 I C -0.037 176.173 176.117 0.156 0.000 1.100 1106 I CA -0.134 61.283 61.300 0.195 0.000 1.043 1106 I CB 1.774 39.880 38.000 0.177 0.000 1.239 1106 I HN 0.410 nan 8.210 nan 0.000 0.420 1107 G N 4.365 113.239 108.800 0.123 0.000 3.016 1107 G HA2 0.388 4.348 3.960 -0.000 0.000 0.270 1107 G HA3 0.388 4.348 3.960 -0.000 0.000 0.270 1107 G C 0.032 174.970 174.900 0.064 0.000 1.352 1107 G CA -0.289 44.862 45.100 0.086 0.000 1.060 1107 G HN 0.611 nan 8.290 nan 0.000 0.538 1108 E N -0.653 119.574 120.200 0.044 0.000 2.158 1108 E HA -0.036 4.314 4.350 -0.000 0.000 0.191 1108 E C 1.671 178.289 176.600 0.030 0.000 0.982 1108 E CA 0.950 57.370 56.400 0.034 0.000 0.823 1108 E CB 0.324 30.037 29.700 0.022 0.000 0.766 1108 E HN 0.606 nan 8.360 nan 0.000 0.468 1109 E N -0.128 120.087 120.200 0.026 0.000 2.434 1109 E HA 0.023 4.373 4.350 -0.000 0.000 0.207 1109 E C 0.390 176.986 176.600 -0.007 0.000 0.929 1109 E CA 0.406 56.813 56.400 0.011 0.000 1.001 1109 E CB 1.028 30.732 29.700 0.008 0.000 1.016 1109 E HN 0.098 nan 8.360 nan 0.000 0.502 1110 T N -0.730 113.829 114.554 0.009 0.000 2.916 1110 T HA 0.601 4.950 4.350 -0.000 0.000 0.292 1110 T C -0.217 174.510 174.700 0.045 0.000 1.064 1110 T CA -0.848 61.241 62.100 -0.019 0.000 1.011 1110 T CB 2.053 70.919 68.868 -0.003 0.000 1.152 1110 T HN -0.005 nan 8.240 nan 0.000 0.510 1111 S N 0.662 116.386 115.700 0.041 0.000 2.564 1111 S HA 0.797 5.266 4.470 -0.000 0.000 0.274 1111 S C -1.545 173.201 174.600 0.243 0.000 1.124 1111 S CA -0.923 57.356 58.200 0.132 0.000 0.869 1111 S CB 1.731 64.973 63.200 0.070 0.000 1.105 1111 S HN 1.016 nan 8.310 nan 0.000 0.472 1112 L N 1.720 123.143 121.223 0.333 0.000 2.464 1112 L HA 0.682 5.021 4.340 -0.000 0.000 0.266 1112 L C -1.933 175.225 176.870 0.480 0.000 0.965 1112 L CA -0.575 54.522 54.840 0.428 0.000 0.833 1112 L CB 1.733 44.016 42.059 0.373 0.000 1.296 1112 L HN 0.899 nan 8.230 nan 0.000 0.405 1113 L N 3.855 125.307 121.223 0.382 0.000 2.341 1113 L HA 0.546 4.885 4.340 -0.000 0.000 0.278 1113 L C -0.291 176.749 176.870 0.285 0.000 1.005 1113 L CA -0.509 54.487 54.840 0.261 0.000 0.818 1113 L CB 1.928 44.040 42.059 0.090 0.000 1.259 1113 L HN 0.618 nan 8.230 nan 0.000 0.418 1114 E N 4.164 124.504 120.200 0.234 0.000 2.130 1114 E HA 0.472 4.822 4.350 -0.000 0.000 0.284 1114 E C -1.192 175.239 176.600 -0.282 0.000 1.018 1114 E CA -0.434 55.940 56.400 -0.044 0.000 0.817 1114 E CB 0.963 30.766 29.700 0.173 0.000 1.078 1114 E HN 0.441 nan 8.360 nan 0.000 0.396 1115 I N 4.570 124.802 120.570 -0.562 0.000 2.433 1115 I HA 0.284 4.454 4.170 -0.000 0.000 0.292 1115 I C -0.218 175.536 176.117 -0.604 0.000 1.001 1115 I CA -0.515 60.404 61.300 -0.634 0.000 1.119 1115 I CB 1.750 39.196 38.000 -0.923 0.000 1.289 1115 I HN 0.587 nan 8.210 nan 0.000 0.438 1116 E N 4.804 124.806 120.200 -0.329 0.000 2.433 1116 E HA 0.558 4.908 4.350 -0.000 0.000 0.273 1116 E C -1.482 175.058 176.600 -0.100 0.000 0.950 1116 E CA -0.987 55.307 56.400 -0.177 0.000 0.796 1116 E CB 1.971 31.592 29.700 -0.132 0.000 1.330 1116 E HN 0.176 nan 8.360 nan 0.000 0.455 1117 V N 2.524 122.412 119.914 -0.043 0.000 2.446 1117 V HA 0.171 4.291 4.120 -0.000 0.000 0.276 1117 V C -2.021 174.041 176.094 -0.054 0.000 1.030 1117 V CA -1.128 61.147 62.300 -0.041 0.000 1.033 1117 V CB -0.013 31.793 31.823 -0.028 0.000 0.993 1117 V HN 0.632 nan 8.190 nan 0.000 0.477 1118 P HA 0.044 nan 4.420 nan 0.000 0.264 1118 P C 0.864 178.146 177.300 -0.030 0.000 1.193 1118 P CA -0.087 62.986 63.100 -0.045 0.000 0.763 1118 P CB 0.571 32.248 31.700 -0.037 0.000 0.810 1119 K N 3.443 123.832 120.400 -0.018 0.000 2.113 1119 K HA -0.240 4.080 4.320 -0.000 0.000 0.208 1119 K C 1.614 178.217 176.600 0.006 0.000 1.047 1119 K CA 1.891 58.174 56.287 -0.006 0.000 0.928 1119 K CB -0.458 32.039 32.500 -0.005 0.000 0.716 1119 K HN 0.489 nan 8.250 nan 0.000 0.446 1120 A N 0.778 123.603 122.820 0.008 0.000 2.015 1120 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 1120 A C 1.926 179.529 177.584 0.032 0.000 1.163 1120 A CA 0.950 53.000 52.037 0.022 0.000 0.646 1120 A CB -0.244 18.774 19.000 0.030 0.000 0.806 1120 A HN 0.363 nan 8.150 nan 0.000 0.448 1121 L N -1.163 120.063 121.223 0.004 0.000 2.307 1121 L HA 0.252 4.591 4.340 -0.000 0.000 0.211 1121 L C 2.608 179.454 176.870 -0.041 0.000 1.099 1121 L CA 1.331 56.148 54.840 -0.039 0.000 0.816 1121 L CB -0.559 41.420 42.059 -0.134 0.000 0.952 1121 L HN 0.323 nan 8.230 nan 0.000 0.455 1122 A N -0.138 122.672 122.820 -0.017 0.000 1.969 1122 A HA -0.387 3.933 4.320 -0.000 0.000 0.223 1122 A C 2.270 179.867 177.584 0.022 0.000 1.218 1122 A CA 2.558 54.590 52.037 -0.009 0.000 0.667 1122 A CB -1.455 17.553 19.000 0.013 0.000 0.826 1122 A HN 0.572 nan 8.150 nan 0.000 0.472 1123 F N 0.479 120.393 119.950 -0.059 0.000 2.293 1123 F HA -0.140 4.387 4.527 0.000 0.000 0.300 1123 F C 2.320 178.086 175.800 -0.057 0.000 1.086 1123 F CA 1.903 59.875 58.000 -0.046 0.000 1.375 1123 F CB -0.098 38.884 39.000 -0.029 0.000 1.045 1123 F HN 0.360 nan 8.300 nan 0.000 0.516 1124 Q N 0.507 120.337 119.800 0.050 0.000 2.432 1124 Q HA 0.093 4.433 4.340 -0.000 0.000 0.205 1124 Q C 0.444 176.358 176.000 -0.144 0.000 0.945 1124 Q CA 0.094 55.885 55.803 -0.020 0.000 0.924 1124 Q CB 0.166 28.936 28.738 0.052 0.000 1.016 1124 Q HN 0.367 nan 8.270 nan 0.000 0.503 1125 L N 0.492 121.609 121.223 -0.176 0.000 2.426 1125 L HA 0.191 4.530 4.340 -0.000 0.000 0.271 1125 L C 0.389 177.169 176.870 -0.149 0.000 1.169 1125 L CA -0.223 54.534 54.840 -0.138 0.000 0.836 1125 L CB 0.631 42.619 42.059 -0.119 0.000 1.112 1125 L HN 0.011 nan 8.230 nan 0.000 0.465 1126 A N 1.723 124.478 122.820 -0.108 0.000 2.676 1126 A HA 0.507 4.827 4.320 -0.000 0.000 0.258 1126 A C 0.860 178.443 177.584 -0.002 0.000 0.898 1126 A CA 0.235 52.191 52.037 -0.134 0.000 1.087 1126 A CB 0.274 19.083 19.000 -0.318 0.000 1.214 1126 A HN 1.018 nan 8.150 nan 0.000 0.474 1127 G N 0.628 109.437 108.800 0.015 0.000 2.168 1127 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.263 1127 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.263 1127 G C 0.114 175.068 174.900 0.090 0.000 0.977 1127 G CA 0.427 45.557 45.100 0.050 0.000 0.659 1127 G HN 1.087 nan 8.290 nan 0.000 0.533 1128 E N 0.885 121.160 120.200 0.124 0.000 2.398 1128 E HA 0.270 4.620 4.350 -0.000 0.000 0.263 1128 E C -1.127 175.500 176.600 0.046 0.000 1.046 1128 E CA -0.884 55.580 56.400 0.107 0.000 0.908 1128 E CB 0.683 30.475 29.700 0.152 0.000 0.963 1128 E HN 0.181 nan 8.360 nan 0.000 0.431 1129 P HA 0.012 nan 4.420 nan 0.000 0.216 1129 P C 0.365 177.666 177.300 0.001 0.000 1.153 1129 P CA 1.252 64.359 63.100 0.013 0.000 0.858 1129 P CB 0.229 31.928 31.700 -0.001 0.000 0.789 1130 I N -2.199 118.363 120.570 -0.012 0.000 2.627 1130 I HA 0.196 4.366 4.170 -0.000 0.000 0.288 1130 I C -0.637 175.464 176.117 -0.026 0.000 1.202 1130 I CA -1.057 60.230 61.300 -0.021 0.000 1.050 1130 I CB 1.647 39.608 38.000 -0.065 0.000 1.264 1130 I HN -0.097 nan 8.210 nan 0.000 0.429 1131 H N 8.548 127.558 119.070 -0.100 0.000 2.732 1131 H HA 0.230 4.786 4.556 -0.000 0.000 0.351 1131 H C -1.976 173.213 175.328 -0.231 0.000 1.090 1131 H CA -0.825 55.114 56.048 -0.182 0.000 1.431 1131 H CB 1.817 31.445 29.762 -0.225 0.000 1.447 1131 H HN 0.409 nan 8.280 nan 0.000 0.582 1132 P HA -0.257 nan 4.420 nan 0.000 0.219 1132 P C 1.773 178.889 177.300 -0.307 0.000 1.161 1132 P CA 1.350 64.115 63.100 -0.558 0.000 0.909 1132 P CB 0.177 31.332 31.700 -0.908 0.000 0.793 1133 V N -1.004 118.794 119.914 -0.193 0.000 2.287 1133 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 1133 V C 2.517 178.599 176.094 -0.019 0.000 1.053 1133 V CA 1.804 64.073 62.300 -0.052 0.000 1.027 1133 V CB -1.292 30.515 31.823 -0.026 0.000 0.646 1133 V HN 0.072 nan 8.190 nan 0.000 0.447 1134 L N -0.764 120.481 121.223 0.037 0.000 2.046 1134 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 1134 L C 2.363 179.302 176.870 0.113 0.000 1.077 1134 L CA 1.759 56.668 54.840 0.115 0.000 0.747 1134 L CB -0.453 41.731 42.059 0.210 0.000 0.896 1134 L HN 0.301 nan 8.230 nan 0.000 0.432 1135 I N -0.184 120.398 120.570 0.020 0.000 2.439 1135 I HA -0.276 3.893 4.170 -0.000 0.000 0.251 1135 I C 2.023 178.109 176.117 -0.052 0.000 1.139 1135 I CA 1.342 62.632 61.300 -0.018 0.000 1.438 1135 I CB 0.073 38.039 38.000 -0.058 0.000 1.085 1135 I HN 0.285 nan 8.210 nan 0.000 0.427 1136 D N 0.824 121.190 120.400 -0.057 0.000 2.117 1136 D HA -0.166 4.473 4.640 -0.000 0.000 0.198 1136 D C 2.200 178.459 176.300 -0.068 0.000 0.982 1136 D CA 1.406 55.378 54.000 -0.047 0.000 0.828 1136 D CB 0.059 40.855 40.800 -0.007 0.000 0.967 1136 D HN 0.405 nan 8.370 nan 0.000 0.464 1137 A N -0.335 122.432 122.820 -0.087 0.000 1.978 1137 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 1137 A C 2.415 179.946 177.584 -0.088 0.000 1.170 1137 A CA 1.460 53.413 52.037 -0.139 0.000 0.636 1137 A CB -1.024 17.890 19.000 -0.143 0.000 0.810 1137 A HN 0.511 nan 8.150 nan 0.000 0.448 1138 C N -0.536 118.741 119.300 -0.039 0.000 2.419 1138 C HA -0.038 4.422 4.460 -0.000 0.000 0.283 1138 C C 2.746 177.696 174.990 -0.066 0.000 1.373 1138 C CA 1.475 60.485 59.018 -0.013 0.000 1.781 1138 C CB -1.510 26.235 27.740 0.009 0.000 1.886 1138 C HN 0.803 nan 8.230 nan 0.000 0.520 1139 T N -2.579 111.890 114.554 -0.142 0.000 3.069 1139 T HA 0.124 4.473 4.350 -0.000 0.000 0.252 1139 T C 1.403 176.136 174.700 0.055 0.000 1.053 1139 T CA 0.048 62.033 62.100 -0.192 0.000 0.964 1139 T CB -0.373 68.121 68.868 -0.623 0.000 1.005 1139 T HN 0.509 nan 8.240 nan 0.000 0.532 1140 R N -0.167 120.339 120.500 0.011 0.000 2.299 1140 R HA 0.421 4.761 4.340 -0.000 0.000 0.197 1140 R C -0.358 175.974 176.300 0.054 0.000 0.971 1140 R CA 0.090 56.211 56.100 0.035 0.000 1.030 1140 R CB 0.051 30.324 30.300 -0.046 0.000 0.932 1140 R HN 0.301 nan 8.270 nan 0.000 0.477 1141 L N -0.397 120.817 121.223 -0.016 0.000 2.445 1141 L HA 0.394 4.734 4.340 -0.000 0.000 0.262 1141 L C -1.325 175.437 176.870 -0.179 0.000 0.974 1141 L CA -0.170 54.613 54.840 -0.096 0.000 0.822 1141 L CB 2.617 44.662 42.059 -0.022 0.000 1.339 1141 L HN -0.150 nan 8.230 nan 0.000 0.409 1142 T N 3.305 117.706 114.554 -0.256 0.000 2.916 1142 T HA 0.412 4.762 4.350 -0.000 0.000 0.305 1142 T C -2.415 172.229 174.700 -0.093 0.000 1.119 1142 T CA -1.167 60.780 62.100 -0.255 0.000 1.008 1142 T CB 1.789 70.403 68.868 -0.424 0.000 1.129 1142 T HN 0.360 nan 8.240 nan 0.000 0.480 1143 P HA -0.149 nan 4.420 nan 0.000 0.218 1143 P C 0.562 177.911 177.300 0.081 0.000 1.150 1143 P CA 1.410 64.529 63.100 0.032 0.000 0.841 1143 P CB 0.029 31.739 31.700 0.017 0.000 0.784 1144 D N -1.875 118.576 120.400 0.084 0.000 2.980 1144 D HA 0.068 4.708 4.640 -0.000 0.000 0.333 1144 D C 0.967 177.411 176.300 0.240 0.000 1.356 1144 D CA -0.458 53.640 54.000 0.163 0.000 0.847 1144 D CB -0.336 40.537 40.800 0.122 0.000 1.122 1144 D HN 0.066 nan 8.370 nan 0.000 0.475 1145 L N -0.557 120.695 121.223 0.048 0.000 2.313 1145 L HA 0.145 4.485 4.340 -0.000 0.000 0.214 1145 L C 1.260 178.007 176.870 -0.204 0.000 1.119 1145 L CA 1.020 55.691 54.840 -0.281 0.000 0.809 1145 L CB -0.314 41.435 42.059 -0.516 0.000 0.933 1145 L HN -0.007 nan 8.230 nan 0.000 0.449 1146 F N -1.227 118.739 119.950 0.028 0.000 2.802 1146 F HA -0.049 4.478 4.527 -0.000 0.000 0.300 1146 F C 2.056 177.923 175.800 0.112 0.000 1.168 1146 F CA 0.467 58.493 58.000 0.043 0.000 1.433 1146 F CB -0.219 38.789 39.000 0.013 0.000 1.115 1146 F HN 0.143 nan 8.300 nan 0.000 0.582 1147 D N -0.339 120.256 120.400 0.325 0.000 2.324 1147 D HA -0.012 4.627 4.640 -0.000 0.000 0.212 1147 D C 0.509 176.955 176.300 0.243 0.000 0.984 1147 D CA 0.198 54.341 54.000 0.239 0.000 0.885 1147 D CB 0.029 40.923 40.800 0.158 0.000 0.996 1147 D HN 0.108 nan 8.370 nan 0.000 0.505 1148 F N 2.730 122.689 119.950 0.016 0.000 2.464 1148 F HA -0.087 4.440 4.527 -0.000 0.000 0.322 1148 F C 1.118 177.066 175.800 0.247 0.000 1.244 1148 F CA -0.342 57.704 58.000 0.076 0.000 0.954 1148 F CB -0.454 38.503 39.000 -0.071 0.000 1.202 1148 F HN -0.157 nan 8.300 nan 0.000 0.616 1149 S N 1.089 117.010 115.700 0.370 0.000 3.225 1149 S HA -0.118 4.351 4.470 -0.000 0.000 0.378 1149 S C 1.168 175.916 174.600 0.246 0.000 1.190 1149 S CA -0.089 58.264 58.200 0.255 0.000 1.104 1149 S CB 0.723 64.033 63.200 0.184 0.000 0.795 1149 S HN 0.728 nan 8.310 nan 0.000 0.517 1150 S N 2.210 118.018 115.700 0.181 0.000 2.404 1150 S HA -0.008 4.461 4.470 -0.000 0.000 0.223 1150 S C 0.721 175.378 174.600 0.095 0.000 1.040 1150 S CA 0.475 58.762 58.200 0.145 0.000 0.957 1150 S CB -0.721 62.548 63.200 0.114 0.000 0.826 1150 S HN 0.741 nan 8.310 nan 0.000 0.491 1151 D N 1.854 122.301 120.400 0.078 0.000 2.389 1151 D HA 0.151 4.791 4.640 -0.000 0.000 0.250 1151 D C 1.132 177.456 176.300 0.039 0.000 1.136 1151 D CA 0.462 54.494 54.000 0.053 0.000 0.945 1151 D CB -0.125 40.703 40.800 0.047 0.000 0.890 1151 D HN 0.402 nan 8.370 nan 0.000 0.525 1152 S N -1.394 114.329 115.700 0.038 0.000 2.527 1152 S HA 0.282 4.752 4.470 -0.000 0.000 0.227 1152 S C 1.942 176.560 174.600 0.031 0.000 1.059 1152 S CA 0.281 58.493 58.200 0.020 0.000 0.919 1152 S CB 0.901 64.097 63.200 -0.006 0.000 0.805 1152 S HN 0.417 nan 8.310 nan 0.000 0.500 1153 G N 1.273 110.099 108.800 0.044 0.000 2.241 1153 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.244 1153 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.244 1153 G C 0.225 175.183 174.900 0.097 0.000 0.998 1153 G CA 0.126 45.265 45.100 0.065 0.000 0.621 1153 G HN 0.430 nan 8.290 nan 0.000 0.519 1154 V N 2.168 122.119 119.914 0.060 0.000 2.585 1154 V HA 0.463 4.583 4.120 -0.000 0.000 0.296 1154 V C 0.778 176.869 176.094 -0.005 0.000 1.035 1154 V CA -0.125 62.210 62.300 0.058 0.000 1.084 1154 V CB 0.850 32.621 31.823 -0.086 0.000 0.953 1154 V HN 0.366 nan 8.190 nan 0.000 0.483 1155 F N 5.136 125.009 119.950 -0.128 0.000 2.389 1155 F HA 0.382 4.909 4.527 0.000 0.000 0.337 1155 F C -0.205 175.458 175.800 -0.228 0.000 1.112 1155 F CA -1.502 56.353 58.000 -0.242 0.000 1.192 1155 F CB 0.716 39.449 39.000 -0.446 0.000 1.185 1155 F HN 0.487 nan 8.300 nan 0.000 0.552 1156 W N 5.927 126.705 121.300 -0.869 0.000 2.316 1156 W HA 0.613 5.272 4.660 -0.000 0.000 0.339 1156 W C -0.409 175.417 176.519 -1.156 0.000 1.002 1156 W CA -0.657 56.274 57.345 -0.690 0.000 1.465 1156 W CB 0.698 30.015 29.460 -0.238 0.000 1.300 1156 W HN 0.736 nan 8.180 nan 0.000 0.378 1157 A N 5.894 128.418 122.820 -0.493 0.000 2.320 1157 A HA 0.543 4.863 4.320 -0.000 0.000 0.287 1157 A C -2.322 175.345 177.584 0.139 0.000 1.181 1157 A CA -1.649 50.309 52.037 -0.132 0.000 0.831 1157 A CB 0.097 19.241 19.000 0.240 0.000 1.102 1157 A HN 0.291 nan 8.150 nan 0.000 0.513 1158 P HA -0.035 nan 4.420 nan 0.000 0.262 1158 P C -0.189 177.434 177.300 0.538 0.000 1.182 1158 P CA 0.439 63.632 63.100 0.155 0.000 0.761 1158 P CB 0.357 32.093 31.700 0.060 0.000 0.795 1159 W N 6.339 127.784 121.300 0.242 0.000 3.471 1159 W HA 0.195 4.854 4.660 -0.000 0.000 0.230 1159 W C 0.005 176.541 176.519 0.028 0.000 1.105 1159 W CA 0.525 58.004 57.345 0.224 0.000 1.631 1159 W CB 0.605 30.128 29.460 0.105 0.000 0.848 1159 W HN 0.299 nan 8.180 nan 0.000 0.766 1160 R N 0.011 120.362 120.500 -0.249 0.000 2.692 1160 R HA 0.601 4.941 4.340 -0.000 0.000 0.269 1160 R C -2.321 173.782 176.300 -0.329 0.000 1.030 1160 R CA -0.804 54.959 56.100 -0.562 0.000 0.882 1160 R CB 1.730 31.565 30.300 -0.775 0.000 1.250 1160 R HN -0.202 nan 8.270 nan 0.000 0.465 1161 V N 2.490 122.222 119.914 -0.304 0.000 2.525 1161 V HA 0.216 4.336 4.120 -0.000 0.000 0.299 1161 V C 0.691 176.716 176.094 -0.115 0.000 1.034 1161 V CA -0.809 61.431 62.300 -0.099 0.000 0.863 1161 V CB 1.561 33.426 31.823 0.069 0.000 0.999 1161 V HN 0.961 nan 8.190 nan 0.000 0.423 1162 K N 4.276 124.631 120.400 -0.076 0.000 1.985 1162 K HA -0.060 4.260 4.320 -0.000 0.000 0.210 1162 K C 0.743 177.316 176.600 -0.045 0.000 1.047 1162 K CA 2.101 58.347 56.287 -0.068 0.000 0.932 1162 K CB 0.205 32.678 32.500 -0.044 0.000 0.716 1162 K HN 0.803 nan 8.250 nan 0.000 0.439 1166 L N 1.753 122.911 121.223 -0.109 0.000 2.470 1166 L HA 0.764 5.104 4.340 -0.000 0.000 0.268 1166 L C 0.688 177.503 176.870 -0.092 0.000 0.964 1166 L CA -0.007 54.741 54.840 -0.153 0.000 0.839 1166 L CB 2.270 44.243 42.059 -0.143 0.000 1.276 1166 L HN 0.872 nan 8.230 nan 0.000 0.403 1167 S N 1.794 117.427 115.700 -0.112 0.000 2.421 1167 S HA 0.146 4.616 4.470 -0.000 0.000 0.224 1167 S C -0.180 174.452 174.600 0.053 0.000 1.035 1167 S CA 1.133 59.316 58.200 -0.029 0.000 0.953 1167 S CB -0.255 62.946 63.200 0.002 0.000 0.810 1167 S HN 0.867 nan 8.310 nan 0.000 0.497 1168 H N -1.794 117.357 119.070 0.135 0.000 2.960 1168 H HA 0.602 5.158 4.556 -0.000 0.000 0.323 1168 H C -3.589 171.796 175.328 0.095 0.000 1.326 1168 H CA -2.416 53.681 56.048 0.082 0.000 1.124 1168 H CB -0.374 29.408 29.762 0.034 0.000 1.853 1168 H HN -0.239 nan 8.280 nan 0.000 0.536 1169 P HA 0.074 nan 4.420 nan 0.000 0.267 1169 P C -0.043 177.328 177.300 0.118 0.000 1.200 1169 P CA -0.003 63.168 63.100 0.118 0.000 0.772 1169 P CB 0.353 32.093 31.700 0.066 0.000 0.855 1170 T N 0.912 115.482 114.554 0.028 0.000 2.928 1170 T HA 0.279 4.629 4.350 -0.000 0.000 0.305 1170 T C -2.139 172.507 174.700 -0.090 0.000 1.035 1170 T CA -1.121 60.910 62.100 -0.114 0.000 1.145 1170 T CB -0.557 68.111 68.868 -0.334 0.000 0.963 1170 T HN 0.180 nan 8.240 nan 0.000 0.545 1171 P HA 0.234 nan 4.420 nan 0.000 0.275 1171 P C 1.085 178.443 177.300 0.097 0.000 1.266 1171 P CA -0.698 62.381 63.100 -0.036 0.000 0.793 1171 P CB 0.409 32.062 31.700 -0.078 0.000 1.074 1172 S N -0.792 114.943 115.700 0.058 0.000 2.419 1172 S HA -0.139 4.331 4.470 -0.000 0.000 0.233 1172 S C 0.788 175.435 174.600 0.078 0.000 1.016 1172 S CA 0.737 58.974 58.200 0.062 0.000 0.974 1172 S CB -0.319 62.890 63.200 0.016 0.000 0.786 1172 S HN 0.544 nan 8.310 nan 0.000 0.492 1173 R N -0.012 120.539 120.500 0.084 0.000 2.564 1173 R HA 0.569 4.909 4.340 -0.000 0.000 0.284 1173 R C -1.454 174.884 176.300 0.062 0.000 1.031 1173 R CA -0.934 55.157 56.100 -0.016 0.000 0.904 1173 R CB 1.162 31.410 30.300 -0.088 0.000 1.199 1173 R HN 0.356 nan 8.270 nan 0.000 0.443 1174 F N 0.999 120.821 119.950 -0.213 0.000 2.923 1174 F HA 0.611 5.138 4.527 -0.000 0.000 0.323 1174 F C -2.012 173.593 175.800 -0.325 0.000 1.189 1174 F CA -1.229 56.686 58.000 -0.142 0.000 0.930 1174 F CB 1.100 40.197 39.000 0.161 0.000 1.414 1174 F HN 0.289 nan 8.300 nan 0.000 0.496 1175 Y N 0.594 121.094 120.300 0.332 0.000 2.536 1175 Y HA 0.773 5.323 4.550 -0.000 0.000 0.347 1175 Y C -0.317 175.750 175.900 0.278 0.000 1.000 1175 Y CA -1.254 56.953 58.100 0.178 0.000 1.051 1175 Y CB 2.292 40.834 38.460 0.136 0.000 1.259 1175 Y HN 0.910 nan 8.280 nan 0.000 0.468 1176 A N 2.121 125.146 122.820 0.342 0.000 2.304 1176 A HA 0.617 4.936 4.320 -0.000 0.000 0.314 1176 A C -2.208 175.577 177.584 0.334 0.000 1.187 1176 A CA -0.575 51.635 52.037 0.288 0.000 0.810 1176 A CB 0.339 19.444 19.000 0.175 0.000 1.183 1176 A HN 0.623 nan 8.150 nan 0.000 0.487 1177 Y N 2.826 123.208 120.300 0.136 0.000 2.331 1177 Y HA 0.551 5.101 4.550 -0.000 0.000 0.334 1177 Y C -1.024 174.928 175.900 0.087 0.000 0.960 1177 Y CA -1.206 56.956 58.100 0.103 0.000 1.130 1177 Y CB 1.794 40.301 38.460 0.078 0.000 1.164 1177 Y HN 0.433 nan 8.280 nan 0.000 0.458 1178 V N 7.318 127.125 119.914 -0.178 0.000 2.384 1178 V HA 0.285 4.405 4.120 -0.000 0.000 0.287 1178 V C 0.297 176.144 176.094 -0.410 0.000 1.020 1178 V CA -0.424 61.758 62.300 -0.198 0.000 0.850 1178 V CB 1.609 33.410 31.823 -0.036 0.000 0.987 1178 V HN 0.874 nan 8.190 nan 0.000 0.436 1179 E N 2.650 122.629 120.200 -0.368 0.000 2.276 1179 E HA 0.056 4.405 4.350 -0.000 0.000 0.193 1179 E C 0.311 176.823 176.600 -0.146 0.000 0.983 1179 E CA 0.396 56.589 56.400 -0.344 0.000 0.861 1179 E CB 0.536 30.081 29.700 -0.258 0.000 0.817 1179 E HN 0.900 nan 8.360 nan 0.000 0.485 1180 E N 0.530 120.683 120.200 -0.078 0.000 2.367 1180 E HA 0.410 4.759 4.350 -0.000 0.000 0.273 1180 E C -2.852 173.747 176.600 -0.003 0.000 0.903 1180 E CA -2.714 53.670 56.400 -0.027 0.000 0.764 1180 E CB 1.593 31.289 29.700 -0.006 0.000 1.252 1180 E HN -0.263 nan 8.360 nan 0.000 0.446 1181 P HA -0.039 nan 4.420 nan 0.000 0.268 1181 P C -0.417 176.899 177.300 0.027 0.000 1.208 1181 P CA -0.176 62.928 63.100 0.008 0.000 0.777 1181 P CB 0.453 32.159 31.700 0.011 0.000 0.875 1182 S N 2.167 117.878 115.700 0.018 0.000 2.549 1182 S HA 0.141 4.611 4.470 -0.000 0.000 0.286 1182 S C 0.162 174.774 174.600 0.021 0.000 1.314 1182 S CA -0.516 57.722 58.200 0.064 0.000 1.062 1182 S CB 0.063 63.276 63.200 0.022 0.000 0.865 1182 S HN 0.244 nan 8.310 nan 0.000 0.498 1183 R N 1.666 122.200 120.500 0.058 0.000 2.298 1183 R HA 0.387 4.727 4.340 -0.000 0.000 0.310 1183 R C -0.999 175.299 176.300 -0.003 0.000 1.068 1183 R CA -0.467 55.649 56.100 0.026 0.000 0.957 1183 R CB 0.794 31.120 30.300 0.044 0.000 1.003 1183 R HN 0.532 nan 8.270 nan 0.000 0.454 1184 V N 4.323 124.223 119.914 -0.024 0.000 2.311 1184 V HA 0.085 4.204 4.120 -0.000 0.000 0.275 1184 V C 0.155 176.251 176.094 0.004 0.000 1.022 1184 V CA -0.878 61.399 62.300 -0.038 0.000 0.830 1184 V CB 0.965 32.749 31.823 -0.066 0.000 1.012 1184 V HN 0.657 nan 8.190 nan 0.000 0.452 1185 N N 4.170 122.886 118.700 0.027 0.000 2.497 1185 N HA 0.147 4.887 4.740 -0.000 0.000 0.271 1185 N C 0.794 176.326 175.510 0.037 0.000 1.142 1185 N CA 0.002 53.075 53.050 0.039 0.000 0.965 1185 N CB 1.570 40.094 38.487 0.062 0.000 1.077 1185 N HN 0.624 nan 8.380 nan 0.000 0.462 1186 E N 2.505 122.722 120.200 0.028 0.000 2.094 1186 E HA -0.038 4.312 4.350 -0.000 0.000 0.193 1186 E C 1.339 177.949 176.600 0.017 0.000 0.950 1186 E CA 0.578 56.992 56.400 0.023 0.000 0.842 1186 E CB -0.082 29.628 29.700 0.017 0.000 0.816 1186 E HN 0.650 nan 8.360 nan 0.000 0.465 1187 Q N 0.529 120.339 119.800 0.016 0.000 2.170 1187 Q HA -0.054 4.286 4.340 -0.000 0.000 0.203 1187 Q C 2.116 178.120 176.000 0.007 0.000 0.976 1187 Q CA 0.965 56.775 55.803 0.011 0.000 0.858 1187 Q CB -0.017 28.729 28.738 0.014 0.000 0.907 1187 Q HN 0.240 nan 8.270 nan 0.000 0.433 1188 L N 0.168 121.401 121.223 0.017 0.000 2.693 1188 L HA 0.111 4.451 4.340 -0.000 0.000 0.235 1188 L C -0.048 176.812 176.870 -0.017 0.000 1.127 1188 L CA -0.264 54.582 54.840 0.009 0.000 0.914 1188 L CB 0.332 42.424 42.059 0.054 0.000 1.193 1188 L HN 0.075 nan 8.230 nan 0.000 0.502 1189 Q N 1.813 121.616 119.800 0.005 0.000 2.443 1189 Q HA -0.191 4.148 4.340 -0.000 0.000 0.362 1189 Q C -0.432 175.600 176.000 0.053 0.000 1.423 1189 Q CA 1.060 56.874 55.803 0.018 0.000 1.037 1189 Q CB -1.044 27.676 28.738 -0.031 0.000 1.208 1189 Q HN 0.546 nan 8.270 nan 0.000 0.334 1190 T N -0.101 114.519 114.554 0.111 0.000 2.956 1190 T HA 0.782 5.132 4.350 -0.000 0.000 0.312 1190 T C -0.507 174.248 174.700 0.092 0.000 1.151 1190 T CA -1.176 61.023 62.100 0.164 0.000 1.024 1190 T CB 1.544 70.531 68.868 0.198 0.000 1.140 1190 T HN 0.364 nan 8.240 nan 0.000 0.473 1191 R N 1.524 122.029 120.500 0.007 0.000 2.393 1191 R HA 0.747 5.087 4.340 -0.000 0.000 0.310 1191 R C -0.651 175.675 176.300 0.045 0.000 0.968 1191 R CA -0.755 55.268 56.100 -0.128 0.000 0.867 1191 R CB 1.877 31.843 30.300 -0.556 0.000 1.124 1191 R HN 0.772 nan 8.270 nan 0.000 0.450 1192 S N 2.306 118.072 115.700 0.110 0.000 2.542 1192 S HA 0.669 5.138 4.470 -0.000 0.000 0.293 1192 S C -1.286 173.483 174.600 0.282 0.000 1.089 1192 S CA -0.913 57.363 58.200 0.127 0.000 0.961 1192 S CB 1.291 64.531 63.200 0.068 0.000 1.062 1192 S HN 0.613 nan 8.310 nan 0.000 0.483 1193 Y N -1.426 118.964 120.300 0.150 0.000 2.764 1193 Y HA 0.751 5.300 4.550 -0.000 0.000 0.331 1193 Y C -1.801 174.185 175.900 0.142 0.000 1.280 1193 Y CA -1.303 56.878 58.100 0.134 0.000 1.065 1193 Y CB 0.595 39.139 38.460 0.140 0.000 1.319 1193 Y HN 0.394 nan 8.280 nan 0.000 0.453 1194 D N 1.014 121.569 120.400 0.258 0.000 2.481 1194 D HA 0.636 5.276 4.640 -0.000 0.000 0.244 1194 D C -1.142 175.241 176.300 0.137 0.000 1.057 1194 D CA -0.118 53.958 54.000 0.127 0.000 0.848 1194 D CB 2.920 43.765 40.800 0.075 0.000 1.388 1194 D HN 0.592 nan 8.370 nan 0.000 0.475 1195 I N 1.571 122.181 120.570 0.066 0.000 2.499 1195 I HA 0.104 4.274 4.170 -0.000 0.000 0.288 1195 I C -0.504 175.634 176.117 0.034 0.000 1.048 1195 I CA -0.795 60.541 61.300 0.060 0.000 1.062 1195 I CB 2.013 40.032 38.000 0.032 0.000 1.238 1195 I HN -0.084 nan 8.210 nan 0.000 0.426 1196 Q N 6.087 125.934 119.800 0.078 0.000 2.290 1196 Q HA 0.519 4.859 4.340 -0.000 0.000 0.259 1196 Q C -1.041 175.018 176.000 0.099 0.000 0.941 1196 Q CA -0.920 54.933 55.803 0.084 0.000 0.912 1196 Q CB 2.363 31.205 28.738 0.173 0.000 1.244 1196 Q HN 0.431 nan 8.270 nan 0.000 0.441 1197 L N 3.484 124.672 121.223 -0.059 0.000 2.265 1197 L HA 0.369 4.709 4.340 -0.000 0.000 0.288 1197 L C -0.333 176.554 176.870 0.028 0.000 1.058 1197 L CA 0.221 54.988 54.840 -0.122 0.000 0.809 1197 L CB 0.514 42.171 42.059 -0.670 0.000 1.179 1197 L HN 0.395 nan 8.230 nan 0.000 0.429 1198 L N 2.946 124.427 121.223 0.429 0.000 2.346 1198 L HA 0.498 4.838 4.340 -0.000 0.000 0.276 1198 L C -0.109 177.193 176.870 0.721 0.000 1.006 1198 L CA -1.041 54.111 54.840 0.521 0.000 0.817 1198 L CB 1.739 43.970 42.059 0.287 0.000 1.272 1198 L HN 0.585 nan 8.230 nan 0.000 0.421 1199 D N 0.432 121.121 120.400 0.483 0.000 2.376 1199 D HA -0.033 4.607 4.640 -0.000 0.000 0.268 1199 D C 0.933 177.401 176.300 0.281 0.000 1.252 1199 D CA -0.351 53.753 54.000 0.173 0.000 1.041 1199 D CB 0.557 41.261 40.800 -0.158 0.000 1.109 1199 D HN 0.555 nan 8.370 nan 0.000 0.552 1200 E N -1.410 118.887 120.200 0.162 0.000 2.118 1200 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 1200 E C 1.759 178.456 176.600 0.161 0.000 0.992 1200 E CA 1.851 58.367 56.400 0.194 0.000 0.804 1200 E CB -0.392 29.358 29.700 0.083 0.000 0.741 1200 E HN 0.526 nan 8.360 nan 0.000 0.458 1201 T N -1.737 112.867 114.554 0.083 0.000 3.043 1201 T HA 0.152 4.501 4.350 -0.000 0.000 0.263 1201 T C 1.203 175.902 174.700 -0.002 0.000 1.094 1201 T CA 0.919 63.037 62.100 0.030 0.000 1.127 1201 T CB 0.173 69.049 68.868 0.014 0.000 0.905 1201 T HN 0.411 nan 8.240 nan 0.000 0.490 1202 G N 1.114 109.934 108.800 0.033 0.000 2.168 1202 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.197 1202 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.197 1202 G C -0.167 174.749 174.900 0.027 0.000 0.997 1202 G CA -0.581 44.500 45.100 -0.032 0.000 0.658 1202 G HN 0.482 nan 8.290 nan 0.000 0.513 1203 Q N 0.493 120.345 119.800 0.087 0.000 2.286 1203 Q HA 0.617 4.957 4.340 -0.000 0.000 0.257 1203 Q C 0.701 176.835 176.000 0.224 0.000 0.941 1203 Q CA 0.243 56.117 55.803 0.119 0.000 0.912 1203 Q CB 1.378 30.180 28.738 0.106 0.000 1.192 1203 Q HN 0.691 nan 8.270 nan 0.000 0.410 1204 A N 2.508 125.438 122.820 0.184 0.000 2.425 1204 A HA 0.287 4.607 4.320 -0.000 0.000 0.249 1204 A C -0.113 177.622 177.584 0.252 0.000 1.084 1204 A CA -0.029 52.124 52.037 0.195 0.000 0.781 1204 A CB -0.220 18.838 19.000 0.097 0.000 1.019 1204 A HN 0.844 nan 8.150 nan 0.000 0.490 1205 F N -0.274 119.643 119.950 -0.054 0.000 2.974 1205 F HA 0.577 5.104 4.527 -0.000 0.000 0.357 1205 F C 0.322 175.987 175.800 -0.225 0.000 1.114 1205 F CA -0.167 57.715 58.000 -0.198 0.000 1.099 1205 F CB -0.066 38.681 39.000 -0.421 0.000 1.205 1205 F HN 0.826 nan 8.300 nan 0.000 0.535 1206 G N 1.195 109.608 108.800 -0.646 0.000 2.601 1206 G HA2 0.619 4.579 3.960 -0.000 0.000 0.291 1206 G HA3 0.619 4.579 3.960 -0.000 0.000 0.291 1206 G C -1.969 172.737 174.900 -0.323 0.000 1.456 1206 G CA -0.973 43.825 45.100 -0.504 0.000 0.804 1206 G HN 0.520 nan 8.290 nan 0.000 0.499 1207 R N -0.800 119.580 120.500 -0.200 0.000 2.680 1207 R HA 0.742 5.082 4.340 -0.000 0.000 0.269 1207 R C -1.809 174.442 176.300 -0.082 0.000 1.026 1207 R CA -1.043 54.989 56.100 -0.114 0.000 0.889 1207 R CB 1.554 31.818 30.300 -0.060 0.000 1.241 1207 R HN 0.402 nan 8.270 nan 0.000 0.463 1208 I N 2.164 122.703 120.570 -0.053 0.000 2.410 1208 I HA 0.339 4.509 4.170 -0.000 0.000 0.286 1208 I C -0.814 175.306 176.117 0.006 0.000 1.009 1208 I CA -0.908 60.377 61.300 -0.025 0.000 1.111 1208 I CB 1.866 39.831 38.000 -0.058 0.000 1.262 1208 I HN 0.489 nan 8.210 nan 0.000 0.443 1209 N N 4.743 123.453 118.700 0.017 0.000 2.399 1209 N HA 0.364 5.103 4.740 -0.000 0.000 0.295 1209 N C 0.668 176.195 175.510 0.028 0.000 1.048 1209 N CA -0.069 52.994 53.050 0.022 0.000 0.886 1209 N CB 2.159 40.651 38.487 0.008 0.000 1.185 1209 N HN 0.923 nan 8.380 nan 0.000 0.487 1210 G N 1.658 110.475 108.800 0.029 0.000 2.221 1210 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.265 1210 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.265 1210 G C -0.105 174.794 174.900 -0.002 0.000 1.041 1210 G CA -0.223 44.883 45.100 0.010 0.000 0.807 1210 G HN 0.613 nan 8.290 nan 0.000 0.502 1211 F N 2.639 122.482 119.950 -0.178 0.000 2.518 1211 F HA 0.432 4.959 4.527 -0.000 0.000 0.375 1211 F C 0.700 176.358 175.800 -0.236 0.000 1.097 1211 F CA 0.683 58.539 58.000 -0.240 0.000 1.108 1211 F CB 0.447 39.185 39.000 -0.436 0.000 1.078 1211 F HN 0.081 nan 8.300 nan 0.000 0.564 1212 T N 6.666 120.938 114.554 -0.470 0.000 2.771 1212 T HA 0.508 4.858 4.350 -0.000 0.000 0.281 1212 T C -0.381 174.196 174.700 -0.205 0.000 0.982 1212 T CA -0.668 61.305 62.100 -0.211 0.000 0.978 1212 T CB 1.207 70.093 68.868 0.029 0.000 0.930 1212 T HN 0.461 nan 8.240 nan 0.000 0.447 1213 V N 1.006 120.893 119.914 -0.046 0.000 2.732 1213 V HA 0.804 4.924 4.120 -0.000 0.000 0.310 1213 V C -0.366 175.933 176.094 0.341 0.000 1.053 1213 V CA -1.000 61.377 62.300 0.129 0.000 0.957 1213 V CB 1.749 33.678 31.823 0.176 0.000 1.018 1213 V HN 0.829 nan 8.190 nan 0.000 0.452 1214 K N 1.954 122.554 120.400 0.334 0.000 2.469 1214 K HA 0.518 4.838 4.320 -0.000 0.000 0.254 1214 K C -0.603 175.987 176.600 -0.017 0.000 0.939 1214 K CA -0.964 55.438 56.287 0.192 0.000 0.812 1214 K CB 1.942 34.353 32.500 -0.148 0.000 1.301 1214 K HN 0.798 nan 8.250 nan 0.000 0.433 1215 R N 1.197 121.489 120.500 -0.346 0.000 2.502 1215 R HA 0.107 4.447 4.340 -0.000 0.000 0.292 1215 R C -0.611 175.531 176.300 -0.264 0.000 0.998 1215 R CA 0.144 55.898 56.100 -0.576 0.000 1.056 1215 R CB 0.584 30.488 30.300 -0.660 0.000 0.939 1215 R HN 0.594 nan 8.270 nan 0.000 0.411 1216 A N 6.372 129.080 122.820 -0.187 0.000 2.651 1216 A HA 0.387 4.707 4.320 -0.000 0.000 0.290 1216 A C -2.342 175.270 177.584 0.048 0.000 1.185 1216 A CA -1.566 50.469 52.037 -0.003 0.000 0.746 1216 A CB 1.099 20.187 19.000 0.147 0.000 1.213 1216 A HN 0.368 nan 8.150 nan 0.000 0.429 1217 P HA 0.080 nan 4.420 nan 0.000 0.272 1217 P C 1.081 178.311 177.300 -0.116 0.000 1.223 1217 P CA 0.096 63.173 63.100 -0.038 0.000 0.784 1217 P CB 1.382 33.041 31.700 -0.068 0.000 0.923 1218 S N 1.420 116.845 115.700 -0.458 0.000 2.400 1218 S HA -0.224 4.246 4.470 -0.000 0.000 0.232 1218 S C 1.705 176.133 174.600 -0.287 0.000 1.025 1218 S CA 1.646 59.430 58.200 -0.694 0.000 0.993 1218 S CB -0.508 61.959 63.200 -1.221 0.000 0.808 1218 S HN 0.439 nan 8.310 nan 0.000 0.478 1219 Q N 0.722 120.404 119.800 -0.198 0.000 2.084 1219 Q HA 0.024 4.364 4.340 -0.000 0.000 0.202 1219 Q C 2.125 178.087 176.000 -0.064 0.000 0.978 1219 Q CA 1.461 57.194 55.803 -0.117 0.000 0.844 1219 Q CB -0.309 28.377 28.738 -0.088 0.000 0.898 1219 Q HN 0.474 nan 8.270 nan 0.000 0.426 1220 L N -1.358 119.850 121.223 -0.025 0.000 2.127 1220 L HA -0.029 4.311 4.340 -0.000 0.000 0.203 1220 L C 1.999 178.914 176.870 0.075 0.000 1.080 1220 L CA 0.552 55.407 54.840 0.025 0.000 0.768 1220 L CB -0.200 41.882 42.059 0.038 0.000 0.924 1220 L HN 0.189 nan 8.230 nan 0.000 0.444 1221 F N 0.299 120.218 119.950 -0.052 0.000 2.113 1221 F HA -0.149 4.378 4.527 -0.001 0.000 0.297 1221 F C 1.923 177.668 175.800 -0.091 0.000 1.103 1221 F CA 1.469 59.469 58.000 0.001 0.000 1.248 1221 F CB 0.019 39.071 39.000 0.087 0.000 0.999 1221 F HN -0.135 nan 8.300 nan 0.000 0.475 1222 L N -0.191 120.923 121.223 -0.183 0.000 2.612 1222 L HA 0.109 4.449 4.340 -0.000 0.000 0.230 1222 L C 0.413 177.036 176.870 -0.412 0.000 1.140 1222 L CA 0.329 54.833 54.840 -0.560 0.000 0.896 1222 L CB -0.494 41.266 42.059 -0.499 0.000 1.065 1222 L HN 0.128 nan 8.230 nan 0.000 0.447 1223 K N 0.000 120.311 120.400 -0.149 0.000 2.780 1223 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1223 K CA 0.000 56.294 56.287 0.011 0.000 0.838 1223 K CB 0.000 32.635 32.500 0.224 0.000 1.064 1223 K HN 0.000 nan 8.250 nan 0.000 0.543