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 2pso_1_A DATA FIRST_RESID 908 DATA SEQUENCE TYLNHLIQGL QKEAKEKFKG WVTCSSTDNT DLAFKKVGDG NPLKLWKASV DATA SEQUENCE EVEAPPSVVL NRVLRERHLW DEDFVQWKVV ETLDRQTEIY QYVLNSMAPH DATA SEQUENCE PSRDFVVLRT WKTDLPKGMC TLVSLSVEHE EAQLLGGVRA VVMDSQYLIE DATA SEQUENCE PCGSGKSRLT HICRIDLKGH SPEWYSKGFG HLCAAEVARI RNSFQPL 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 908 T HA 0.000 nan 4.350 nan 0.000 0.228 908 T C 0.000 174.778 174.700 0.131 0.000 1.109 908 T CA 0.000 62.148 62.100 0.079 0.000 1.349 908 T CB 0.000 68.898 68.868 0.050 0.000 0.612 909 Y N 3.024 123.328 120.300 0.006 0.000 2.478 909 Y HA 0.786 5.338 4.550 0.005 0.000 0.329 909 Y C -1.164 174.730 175.900 -0.010 0.000 0.967 909 Y CA -1.810 56.288 58.100 -0.003 0.000 1.255 909 Y CB 0.511 38.966 38.460 -0.008 0.000 1.103 909 Y HN 0.653 nan 8.280 nan 0.000 0.497 910 L N 6.486 127.461 121.223 -0.413 0.000 2.666 910 L HA 0.210 4.552 4.340 0.004 0.000 0.258 910 L C -1.096 175.557 176.870 -0.361 0.000 0.991 910 L CA -0.506 53.988 54.840 -0.576 0.000 0.916 910 L CB 1.288 43.175 42.059 -0.286 0.000 1.199 910 L HN 0.587 nan 8.230 nan 0.000 0.439 911 N N 1.633 120.091 118.700 -0.404 0.000 2.416 911 N HA 0.127 4.870 4.740 0.004 0.000 0.265 911 N C -0.345 174.957 175.510 -0.346 0.000 1.195 911 N CA 0.281 53.216 53.050 -0.193 0.000 0.943 911 N CB 0.206 38.664 38.487 -0.048 0.000 1.115 911 N HN 0.395 nan 8.380 nan 0.000 0.481 912 H N 1.734 120.784 119.070 -0.033 0.000 2.351 912 H HA 0.148 4.707 4.556 0.005 0.000 0.232 912 H C 1.189 176.517 175.328 -0.000 0.000 1.452 912 H CA -0.274 55.763 56.048 -0.019 0.000 1.236 912 H CB 0.207 29.956 29.762 -0.021 0.000 1.579 912 H HN 0.504 nan 8.280 nan 0.000 0.535 913 L N -1.964 119.299 121.223 0.066 0.000 2.456 913 L HA 0.031 4.373 4.340 0.004 0.000 0.224 913 L C 1.298 178.206 176.870 0.065 0.000 1.148 913 L CA 1.040 55.914 54.840 0.056 0.000 0.825 913 L CB -0.316 41.763 42.059 0.033 0.000 0.937 913 L HN 0.378 nan 8.230 nan 0.000 0.450 914 I N 0.097 120.722 120.570 0.091 0.000 2.113 914 I HA -0.264 3.908 4.170 0.004 0.000 0.238 914 I C 2.832 178.999 176.117 0.083 0.000 1.070 914 I CA 1.620 62.976 61.300 0.094 0.000 1.332 914 I CB -0.543 37.546 38.000 0.149 0.000 1.044 914 I HN 0.445 nan 8.210 nan 0.000 0.402 915 Q N 0.916 120.774 119.800 0.097 0.000 2.291 915 Q HA -0.157 4.185 4.340 0.004 0.000 0.206 915 Q C 2.103 178.133 176.000 0.051 0.000 0.976 915 Q CA 1.606 57.442 55.803 0.054 0.000 0.875 915 Q CB -0.090 28.661 28.738 0.022 0.000 0.927 915 Q HN 0.626 nan 8.270 nan 0.000 0.450 916 G N 0.360 109.195 108.800 0.058 0.000 2.408 916 G HA2 -0.149 3.814 3.960 0.004 0.000 0.215 916 G HA3 -0.149 3.814 3.960 0.004 0.000 0.215 916 G C 1.366 176.290 174.900 0.040 0.000 1.156 916 G CA 0.016 45.144 45.100 0.046 0.000 0.793 916 G HN 0.268 nan 8.290 nan 0.000 0.535 917 L N -0.265 120.982 121.223 0.040 0.000 2.179 917 L HA -0.001 4.341 4.340 0.004 0.000 0.208 917 L C 3.116 180.003 176.870 0.029 0.000 1.096 917 L CA 0.695 55.554 54.840 0.031 0.000 0.779 917 L CB -0.155 41.921 42.059 0.028 0.000 0.922 917 L HN 0.276 nan 8.230 nan 0.000 0.443 918 Q N 0.090 119.911 119.800 0.035 0.000 2.016 918 Q HA -0.216 4.126 4.340 0.004 0.000 0.200 918 Q C 2.549 178.576 176.000 0.044 0.000 0.978 918 Q CA 2.111 57.936 55.803 0.036 0.000 0.833 918 Q CB -0.326 28.438 28.738 0.042 0.000 0.895 918 Q HN 0.448 nan 8.270 nan 0.000 0.427 919 K N 1.395 121.823 120.400 0.047 0.000 2.281 919 K HA -0.225 4.097 4.320 0.004 0.000 0.203 919 K C 1.539 178.165 176.600 0.042 0.000 1.046 919 K CA 1.800 58.116 56.287 0.048 0.000 0.938 919 K CB -0.610 31.916 32.500 0.042 0.000 0.737 919 K HN 0.449 nan 8.250 nan 0.000 0.458 920 E N -0.922 119.300 120.200 0.036 0.000 2.122 920 E HA 0.102 4.455 4.350 0.004 0.000 0.190 920 E C 2.254 178.874 176.600 0.033 0.000 0.977 920 E CA 0.685 57.103 56.400 0.031 0.000 0.820 920 E CB -0.011 29.704 29.700 0.025 0.000 0.770 920 E HN 0.535 nan 8.360 nan 0.000 0.462 921 A N 0.966 123.805 122.820 0.031 0.000 2.016 921 A HA -0.058 4.264 4.320 0.004 0.000 0.217 921 A C 1.911 179.532 177.584 0.062 0.000 1.162 921 A CA 0.797 52.851 52.037 0.029 0.000 0.662 921 A CB -0.121 18.880 19.000 0.001 0.000 0.812 921 A HN 0.056 nan 8.150 nan 0.000 0.450 922 K N -0.263 120.181 120.400 0.073 0.000 2.148 922 K HA -0.085 4.237 4.320 0.004 0.000 0.204 922 K C 1.670 178.331 176.600 0.102 0.000 1.050 922 K CA 1.095 57.452 56.287 0.116 0.000 0.942 922 K CB -0.016 32.551 32.500 0.112 0.000 0.724 922 K HN 0.333 nan 8.250 nan 0.000 0.446 923 E N 0.748 120.987 120.200 0.064 0.000 2.150 923 E HA -0.163 4.190 4.350 0.004 0.000 0.193 923 E C 2.269 178.890 176.600 0.035 0.000 0.985 923 E CA 1.292 57.714 56.400 0.036 0.000 0.814 923 E CB -0.084 29.631 29.700 0.025 0.000 0.752 923 E HN 0.340 nan 8.360 nan 0.000 0.466 924 K N 0.893 121.329 120.400 0.060 0.000 2.097 924 K HA -0.078 4.245 4.320 0.004 0.000 0.205 924 K C 1.006 177.673 176.600 0.110 0.000 1.050 924 K CA 0.735 57.061 56.287 0.066 0.000 0.938 924 K CB -0.687 31.851 32.500 0.063 0.000 0.718 924 K HN 0.049 nan 8.250 nan 0.000 0.442 925 F N 1.851 121.770 119.950 -0.050 0.000 2.412 925 F HA 0.311 4.840 4.527 0.004 0.000 0.348 925 F C 0.893 176.633 175.800 -0.100 0.000 1.102 925 F CA -0.779 57.179 58.000 -0.071 0.000 1.196 925 F CB 1.454 40.409 39.000 -0.075 0.000 1.144 925 F HN 0.058 nan 8.300 nan 0.000 0.541 926 K N 4.028 123.934 120.400 -0.823 0.000 2.469 926 K HA 0.295 4.618 4.320 0.004 0.000 0.204 926 K C 0.573 176.593 176.600 -0.966 0.000 1.047 926 K CA 0.052 55.920 56.287 -0.698 0.000 1.072 926 K CB 1.089 33.372 32.500 -0.362 0.000 0.863 926 K HN 0.773 nan 8.250 nan 0.000 0.530 927 G N 0.347 108.100 108.800 -1.745 0.000 3.122 927 G HA2 0.337 4.299 3.960 0.004 0.000 0.180 927 G HA3 0.337 4.299 3.960 0.004 0.000 0.180 927 G C -1.485 172.909 174.900 -0.843 0.000 1.279 927 G CA -0.769 43.636 45.100 -1.159 0.000 0.987 927 G HN 0.119 nan 8.290 nan 0.000 0.589 928 W N 0.314 121.542 121.300 -0.120 0.000 2.331 928 W HA 0.500 5.162 4.660 0.003 0.000 0.306 928 W C -0.353 176.173 176.519 0.011 0.000 1.162 928 W CA -0.539 56.764 57.345 -0.070 0.000 1.232 928 W CB 1.553 30.983 29.460 -0.051 0.000 1.235 928 W HN 0.052 nan 8.180 nan 0.000 0.479 929 V N 4.317 124.222 119.914 -0.014 0.000 2.348 929 V HA 0.182 4.304 4.120 0.004 0.000 0.270 929 V C 0.719 176.636 176.094 -0.294 0.000 1.037 929 V CA -0.790 61.363 62.300 -0.245 0.000 0.872 929 V CB 0.487 31.903 31.823 -0.679 0.000 1.002 929 V HN 0.592 nan 8.190 nan 0.000 0.464 930 T N 2.980 117.475 114.554 -0.099 0.000 2.898 930 T HA 0.396 4.748 4.350 0.004 0.000 0.301 930 T C -0.073 174.631 174.700 0.007 0.000 1.049 930 T CA -0.392 61.689 62.100 -0.032 0.000 1.095 930 T CB 0.785 69.649 68.868 -0.007 0.000 0.976 930 T HN 0.658 nan 8.240 nan 0.000 0.539 931 C N 1.512 120.857 119.300 0.074 0.000 2.913 931 C HA 0.770 5.232 4.460 0.004 0.000 0.322 931 C C 0.667 175.712 174.990 0.092 0.000 1.292 931 C CA -0.937 58.159 59.018 0.129 0.000 1.649 931 C CB 1.742 29.614 27.740 0.220 0.000 2.139 931 C HN 1.053 nan 8.230 nan 0.000 0.475 932 S N 0.996 116.764 115.700 0.114 0.000 2.565 932 S HA 0.552 5.025 4.470 0.004 0.000 0.276 932 S C -0.312 174.366 174.600 0.130 0.000 1.326 932 S CA 0.158 58.420 58.200 0.102 0.000 1.045 932 S CB 0.356 63.620 63.200 0.106 0.000 0.918 932 S HN 0.792 nan 8.310 nan 0.000 0.505 933 S N 1.896 117.649 115.700 0.088 0.000 2.536 933 S HA 0.626 5.098 4.470 0.004 0.000 0.271 933 S C -0.409 174.226 174.600 0.058 0.000 1.134 933 S CA -0.689 57.561 58.200 0.085 0.000 0.897 933 S CB 1.597 64.810 63.200 0.023 0.000 1.094 933 S HN 0.967 nan 8.310 nan 0.000 0.473 934 T N 0.191 114.782 114.554 0.062 0.000 2.862 934 T HA 0.560 4.913 4.350 0.004 0.000 0.276 934 T C -0.056 174.648 174.700 0.006 0.000 0.974 934 T CA 0.064 62.178 62.100 0.024 0.000 0.966 934 T CB 0.763 69.637 68.868 0.010 0.000 1.072 934 T HN 0.680 nan 8.240 nan 0.000 0.538 935 D N 0.846 121.244 120.400 -0.003 0.000 2.699 935 D HA -0.223 4.420 4.640 0.004 0.000 0.239 935 D C 0.132 176.421 176.300 -0.017 0.000 1.136 935 D CA 1.109 55.102 54.000 -0.011 0.000 0.668 935 D CB -1.926 38.867 40.800 -0.012 0.000 1.060 935 D HN 0.816 nan 8.370 nan 0.000 0.429 936 N N -0.130 118.561 118.700 -0.015 0.000 2.738 936 N HA -0.197 4.545 4.740 0.004 0.000 0.249 936 N C -0.823 174.669 175.510 -0.030 0.000 1.047 936 N CA 1.584 54.621 53.050 -0.021 0.000 0.707 936 N CB -1.168 37.304 38.487 -0.024 0.000 0.937 936 N HN 0.699 nan 8.380 nan 0.000 0.545 937 T N -2.569 111.969 114.554 -0.027 0.000 2.908 937 T HA 0.549 4.901 4.350 0.004 0.000 0.290 937 T C -0.514 174.164 174.700 -0.038 0.000 1.034 937 T CA -0.912 61.164 62.100 -0.040 0.000 1.010 937 T CB 2.387 71.228 68.868 -0.045 0.000 1.068 937 T HN -0.121 nan 8.240 nan 0.000 0.481 938 D N 1.493 121.862 120.400 -0.052 0.000 2.373 938 D HA 0.532 5.175 4.640 0.004 0.000 0.227 938 D C -0.724 175.539 176.300 -0.060 0.000 1.091 938 D CA -0.352 53.615 54.000 -0.054 0.000 0.840 938 D CB 1.051 41.809 40.800 -0.070 0.000 1.060 938 D HN 0.332 nan 8.370 nan 0.000 0.502 939 L N 2.120 123.325 121.223 -0.030 0.000 2.334 939 L HA 0.863 5.205 4.340 0.004 0.000 0.272 939 L C -0.748 176.163 176.870 0.068 0.000 1.020 939 L CA -0.602 54.244 54.840 0.011 0.000 0.812 939 L CB 1.434 43.493 42.059 0.000 0.000 1.264 939 L HN 0.467 nan 8.230 nan 0.000 0.439 940 A N 2.642 125.562 122.820 0.166 0.000 2.597 940 A HA 0.725 5.048 4.320 0.004 0.000 0.292 940 A C -1.511 176.288 177.584 0.359 0.000 1.057 940 A CA -0.403 51.734 52.037 0.167 0.000 0.674 940 A CB 0.845 19.865 19.000 0.033 0.000 1.278 940 A HN 0.762 nan 8.150 nan 0.000 0.416 941 F N -0.603 119.443 119.950 0.161 0.000 2.790 941 F HA 0.948 5.478 4.527 0.005 0.000 0.337 941 F C -0.547 175.213 175.800 -0.067 0.000 1.163 941 F CA -0.980 56.957 58.000 -0.105 0.000 0.997 941 F CB 1.630 40.022 39.000 -1.013 0.000 1.437 941 F HN 0.692 nan 8.300 nan 0.000 0.512 942 K N 0.751 121.135 120.400 -0.027 0.000 2.570 942 K HA 0.555 4.878 4.320 0.004 0.000 0.256 942 K C -1.530 174.942 176.600 -0.214 0.000 0.939 942 K CA -0.567 55.508 56.287 -0.355 0.000 0.833 942 K CB 1.971 33.865 32.500 -1.010 0.000 1.318 942 K HN 1.118 nan 8.250 nan 0.000 0.433 943 K N 1.925 122.216 120.400 -0.182 0.000 2.249 943 K HA 0.300 4.623 4.320 0.004 0.000 0.280 943 K C 0.570 177.049 176.600 -0.202 0.000 1.033 943 K CA -0.224 55.977 56.287 -0.143 0.000 0.946 943 K CB 1.006 33.455 32.500 -0.086 0.000 1.005 943 K HN 0.412 nan 8.250 nan 0.000 0.469 944 V N 0.873 120.694 119.914 -0.155 0.000 2.951 944 V HA 0.163 4.285 4.120 0.004 0.000 0.255 944 V C 1.753 177.772 176.094 -0.125 0.000 1.088 944 V CA 1.153 63.361 62.300 -0.154 0.000 1.109 944 V CB -0.633 31.127 31.823 -0.106 0.000 0.724 944 V HN 1.566 nan 8.190 nan 0.000 0.471 945 G N 0.894 109.635 108.800 -0.098 0.000 2.182 945 G HA2 -0.287 3.675 3.960 0.004 0.000 0.248 945 G HA3 -0.287 3.675 3.960 0.004 0.000 0.248 945 G C 0.379 175.246 174.900 -0.055 0.000 1.042 945 G CA 0.580 45.635 45.100 -0.074 0.000 0.775 945 G HN 0.464 nan 8.290 nan 0.000 0.501 946 D N -0.239 120.131 120.400 -0.049 0.000 2.137 946 D HA 0.303 4.945 4.640 0.004 0.000 0.202 946 D C 2.199 178.484 176.300 -0.024 0.000 0.970 946 D CA 2.285 56.264 54.000 -0.035 0.000 0.837 946 D CB -0.345 40.437 40.800 -0.030 0.000 0.981 946 D HN 1.530 nan 8.370 nan 0.000 0.475 947 G N 0.141 108.927 108.800 -0.023 0.000 2.134 947 G HA2 -0.217 3.746 3.960 0.004 0.000 0.209 947 G HA3 -0.217 3.746 3.960 0.004 0.000 0.209 947 G C -0.033 174.860 174.900 -0.012 0.000 0.993 947 G CA 0.057 45.148 45.100 -0.015 0.000 0.669 947 G HN 0.428 nan 8.290 nan 0.000 0.519 948 N N 0.207 118.899 118.700 -0.015 0.000 2.371 948 N HA 0.501 5.243 4.740 0.004 0.000 0.291 948 N C -0.918 174.584 175.510 -0.013 0.000 1.053 948 N CA -1.357 51.688 53.050 -0.009 0.000 0.870 948 N CB 2.410 40.894 38.487 -0.005 0.000 1.503 948 N HN -0.062 nan 8.380 nan 0.000 0.485 949 P HA -0.038 nan 4.420 nan 0.000 0.220 949 P C 0.460 177.752 177.300 -0.012 0.000 1.148 949 P CA 0.582 63.678 63.100 -0.007 0.000 0.803 949 P CB 0.629 32.333 31.700 0.007 0.000 0.782 950 L N 0.533 121.757 121.223 0.001 0.000 2.499 950 L HA -0.000 4.342 4.340 0.004 0.000 0.273 950 L C 1.056 177.917 176.870 -0.014 0.000 1.195 950 L CA 0.260 55.108 54.840 0.014 0.000 0.882 950 L CB -0.042 42.034 42.059 0.029 0.000 1.133 950 L HN -0.085 nan 8.230 nan 0.000 0.483 951 K N 2.728 123.106 120.400 -0.036 0.000 2.098 951 K HA 0.400 4.723 4.320 0.004 0.000 0.257 951 K C -0.708 175.823 176.600 -0.116 0.000 0.999 951 K CA -0.810 55.359 56.287 -0.197 0.000 0.924 951 K CB 1.137 33.298 32.500 -0.565 0.000 1.028 951 K HN 0.232 nan 8.250 nan 0.000 0.466 952 L N 2.749 123.886 121.223 -0.144 0.000 2.264 952 L HA 0.348 4.691 4.340 0.004 0.000 0.289 952 L C -1.547 175.389 176.870 0.109 0.000 1.044 952 L CA 0.002 54.872 54.840 0.050 0.000 0.807 952 L CB 0.215 42.286 42.059 0.020 0.000 1.192 952 L HN 0.482 nan 8.230 nan 0.000 0.425 953 W N 4.778 126.252 121.300 0.290 0.000 2.497 953 W HA 0.640 5.304 4.660 0.006 0.000 0.359 953 W C -0.310 176.244 176.519 0.059 0.000 1.131 953 W CA -0.635 56.852 57.345 0.236 0.000 1.280 953 W CB 1.075 30.577 29.460 0.070 0.000 1.319 953 W HN 0.360 nan 8.180 nan 0.000 0.626 954 K N 1.297 121.810 120.400 0.187 0.000 2.687 954 K HA 0.661 4.984 4.320 0.004 0.000 0.249 954 K C -1.320 175.193 176.600 -0.145 0.000 0.994 954 K CA -0.415 55.747 56.287 -0.208 0.000 0.913 954 K CB 0.771 32.760 32.500 -0.851 0.000 1.202 954 K HN 0.533 nan 8.250 nan 0.000 0.460 955 A N 2.295 125.038 122.820 -0.129 0.000 2.340 955 A HA 0.814 5.136 4.320 0.004 0.000 0.331 955 A C -0.868 176.657 177.584 -0.097 0.000 1.140 955 A CA -0.588 51.385 52.037 -0.107 0.000 0.801 955 A CB 1.794 20.730 19.000 -0.106 0.000 1.234 955 A HN 0.569 nan 8.150 nan 0.000 0.469 956 S N -1.004 114.642 115.700 -0.091 0.000 2.599 956 S HA 0.826 5.298 4.470 0.004 0.000 0.287 956 S C -0.731 173.826 174.600 -0.072 0.000 1.105 956 S CA -0.190 57.961 58.200 -0.081 0.000 0.899 956 S CB 1.855 64.998 63.200 -0.094 0.000 1.100 956 S HN 1.678 nan 8.310 nan 0.000 0.482 957 V N -0.657 119.214 119.914 -0.071 0.000 3.242 957 V HA 0.636 4.758 4.120 0.004 0.000 0.298 957 V C -1.141 174.908 176.094 -0.076 0.000 1.352 957 V CA -1.006 61.251 62.300 -0.072 0.000 1.052 957 V CB 1.825 33.600 31.823 -0.079 0.000 1.101 957 V HN 0.878 nan 8.190 nan 0.000 0.446 958 E N 0.652 120.809 120.200 -0.073 0.000 2.174 958 E HA 0.628 4.980 4.350 0.004 0.000 0.282 958 E C -1.319 175.225 176.600 -0.094 0.000 0.992 958 E CA -0.582 55.770 56.400 -0.080 0.000 0.803 958 E CB 1.999 31.658 29.700 -0.068 0.000 1.090 958 E HN 0.949 nan 8.360 nan 0.000 0.396 959 V N 4.120 123.957 119.914 -0.127 0.000 2.555 959 V HA 0.277 4.399 4.120 0.004 0.000 0.302 959 V C -0.385 175.574 176.094 -0.226 0.000 1.038 959 V CA -0.654 61.548 62.300 -0.163 0.000 0.887 959 V CB 1.848 33.556 31.823 -0.191 0.000 0.991 959 V HN 0.692 nan 8.190 nan 0.000 0.434 960 E N 5.360 125.436 120.200 -0.208 0.000 2.467 960 E HA 0.507 4.859 4.350 0.004 0.000 0.321 960 E C 0.061 176.439 176.600 -0.369 0.000 1.388 960 E CA 0.483 56.759 56.400 -0.207 0.000 1.508 960 E CB 0.248 29.889 29.700 -0.098 0.000 1.250 960 E HN 0.930 nan 8.360 nan 0.000 0.500 961 A N 2.119 124.654 122.820 -0.474 0.000 2.594 961 A HA 0.499 4.821 4.320 0.004 0.000 0.296 961 A C -2.847 174.510 177.584 -0.378 0.000 1.056 961 A CA -1.316 50.385 52.037 -0.560 0.000 0.693 961 A CB 1.599 19.828 19.000 -1.286 0.000 1.278 961 A HN -0.019 nan 8.150 nan 0.000 0.408 962 P HA 0.270 nan 4.420 nan 0.000 0.272 962 P C -2.184 175.017 177.300 -0.165 0.000 1.230 962 P CA -0.980 62.020 63.100 -0.167 0.000 0.788 962 P CB 0.311 31.945 31.700 -0.111 0.000 0.949 963 P HA -0.227 nan 4.420 nan 0.000 0.212 963 P C 1.956 179.209 177.300 -0.078 0.000 1.178 963 P CA 2.418 65.461 63.100 -0.095 0.000 0.915 963 P CB -0.524 31.142 31.700 -0.058 0.000 0.788 964 S N -1.030 114.641 115.700 -0.049 0.000 2.402 964 S HA -0.165 4.307 4.470 0.004 0.000 0.233 964 S C 1.970 176.548 174.600 -0.036 0.000 1.030 964 S CA 1.823 60.007 58.200 -0.028 0.000 1.003 964 S CB -1.799 61.398 63.200 -0.006 0.000 0.813 964 S HN -0.075 nan 8.310 nan 0.000 0.477 965 V N 1.995 121.880 119.914 -0.047 0.000 2.220 965 V HA -0.178 3.944 4.120 0.004 0.000 0.246 965 V C 2.715 178.828 176.094 0.032 0.000 1.049 965 V CA 1.889 64.184 62.300 -0.008 0.000 1.003 965 V CB -1.098 30.706 31.823 -0.033 0.000 0.634 965 V HN 0.507 nan 8.190 nan 0.000 0.444 966 V N 0.371 120.240 119.914 -0.075 0.000 2.370 966 V HA -0.298 3.825 4.120 0.004 0.000 0.252 966 V C 2.394 178.439 176.094 -0.082 0.000 1.068 966 V CA 2.109 64.379 62.300 -0.051 0.000 1.061 966 V CB -0.842 30.873 31.823 -0.180 0.000 0.656 966 V HN 0.524 nan 8.190 nan 0.000 0.455 967 L N 1.007 122.171 121.223 -0.099 0.000 2.056 967 L HA -0.167 4.176 4.340 0.004 0.000 0.207 967 L C 2.185 178.946 176.870 -0.182 0.000 1.078 967 L CA 2.765 57.522 54.840 -0.138 0.000 0.749 967 L CB -1.305 40.709 42.059 -0.076 0.000 0.901 967 L HN 0.522 nan 8.230 nan 0.000 0.433 968 N N 0.070 118.692 118.700 -0.129 0.000 2.244 968 N HA -0.246 4.497 4.740 0.004 0.000 0.183 968 N C 1.952 177.365 175.510 -0.161 0.000 1.016 968 N CA 0.982 53.935 53.050 -0.161 0.000 0.866 968 N CB -0.093 38.339 38.487 -0.093 0.000 0.980 968 N HN 0.144 nan 8.380 nan 0.000 0.430 969 R N -0.000 120.451 120.500 -0.082 0.000 2.092 969 R HA 0.054 4.396 4.340 0.004 0.000 0.231 969 R C 1.546 177.835 176.300 -0.018 0.000 1.119 969 R CA 1.201 57.260 56.100 -0.069 0.000 0.970 969 R CB -0.717 29.580 30.300 -0.005 0.000 0.864 969 R HN 0.165 nan 8.270 nan 0.000 0.440 970 V N 0.379 120.194 119.914 -0.166 0.000 2.535 970 V HA -0.071 4.051 4.120 0.004 0.000 0.246 970 V C 2.256 178.158 176.094 -0.320 0.000 1.045 970 V CA 1.358 63.537 62.300 -0.202 0.000 1.058 970 V CB -0.389 31.062 31.823 -0.620 0.000 0.689 970 V HN 0.310 nan 8.190 nan 0.000 0.461 971 L N -0.261 120.728 121.223 -0.389 0.000 2.102 971 L HA 0.062 4.405 4.340 0.004 0.000 0.202 971 L C 2.152 178.704 176.870 -0.529 0.000 1.076 971 L CA 1.509 56.035 54.840 -0.523 0.000 0.761 971 L CB -0.097 41.582 42.059 -0.634 0.000 0.921 971 L HN 0.236 nan 8.230 nan 0.000 0.444 972 R N -0.255 119.999 120.500 -0.410 0.000 2.508 972 R HA 0.233 4.576 4.340 0.004 0.000 0.300 972 R C -0.000 176.100 176.300 -0.333 0.000 0.970 972 R CA 0.068 55.969 56.100 -0.332 0.000 1.102 972 R CB 0.575 30.742 30.300 -0.221 0.000 1.246 972 R HN 0.391 nan 8.270 nan 0.000 0.539 973 E N 0.441 120.353 120.200 -0.481 0.000 3.105 973 E HA 0.148 4.500 4.350 0.004 0.000 0.198 973 E C 0.868 176.819 176.600 -1.081 0.000 0.976 973 E CA -0.091 55.882 56.400 -0.712 0.000 1.219 973 E CB 0.903 30.344 29.700 -0.432 0.000 1.081 973 E HN 0.029 nan 8.360 nan 0.000 0.464 974 R N 0.459 120.161 120.500 -1.331 0.000 2.275 974 R HA -0.059 4.284 4.340 0.004 0.000 0.199 974 R C 1.595 176.865 176.300 -1.717 0.000 0.989 974 R CA 0.964 55.792 56.100 -2.120 0.000 1.016 974 R CB -0.040 28.835 30.300 -2.374 0.000 0.918 974 R HN 0.319 nan 8.270 nan 0.000 0.473 975 H N -1.657 116.820 119.070 -0.987 0.000 2.491 975 H HA -0.029 4.529 4.556 0.003 0.000 0.290 975 H C 1.265 176.375 175.328 -0.365 0.000 1.050 975 H CA 0.469 56.224 56.048 -0.487 0.000 1.309 975 H CB 0.006 29.581 29.762 -0.311 0.000 1.392 975 H HN 0.090 nan 8.280 nan 0.000 0.554 976 L N 0.894 121.679 121.223 -0.731 0.000 2.610 976 L HA -0.000 4.342 4.340 0.004 0.000 0.232 976 L C 0.676 177.443 176.870 -0.172 0.000 1.149 976 L CA 0.405 55.025 54.840 -0.367 0.000 0.872 976 L CB -0.839 40.994 42.059 -0.377 0.000 0.992 976 L HN 0.803 nan 8.230 nan 0.000 0.447 977 W N -3.546 117.559 121.300 -0.326 0.000 1.497 977 W HA 0.394 5.056 4.660 0.004 0.000 0.221 977 W C -0.481 175.926 176.519 -0.188 0.000 0.795 977 W CA -0.426 56.768 57.345 -0.252 0.000 1.057 977 W CB 0.436 29.723 29.460 -0.288 0.000 0.935 977 W HN 0.041 nan 8.180 nan 0.000 0.468 978 D N 2.014 122.267 120.400 -0.244 0.000 2.479 978 D HA 0.276 4.918 4.640 0.004 0.000 0.246 978 D C 0.935 177.200 176.300 -0.059 0.000 1.336 978 D CA 0.462 54.366 54.000 -0.160 0.000 0.967 978 D CB 1.639 42.173 40.800 -0.444 0.000 1.275 978 D HN 0.093 nan 8.370 nan 0.000 0.577 979 E N 2.397 122.611 120.200 0.024 0.000 2.418 979 E HA -0.100 4.252 4.350 0.004 0.000 0.197 979 E C 0.865 177.519 176.600 0.090 0.000 1.026 979 E CA 0.927 57.361 56.400 0.056 0.000 0.862 979 E CB -0.157 29.575 29.700 0.053 0.000 0.799 979 E HN 0.411 nan 8.360 nan 0.000 0.518 980 D N -1.311 119.152 120.400 0.105 0.000 2.346 980 D HA 0.088 4.731 4.640 0.004 0.000 0.206 980 D C -0.042 176.366 176.300 0.179 0.000 1.001 980 D CA -0.329 53.750 54.000 0.132 0.000 0.871 980 D CB -0.222 40.660 40.800 0.136 0.000 0.943 980 D HN 0.402 nan 8.370 nan 0.000 0.518 981 F N 1.793 121.735 119.950 -0.012 0.000 2.506 981 F HA -0.021 4.508 4.527 0.004 0.000 0.353 981 F C 1.003 176.901 175.800 0.163 0.000 1.194 981 F CA -0.050 57.947 58.000 -0.006 0.000 1.048 981 F CB 0.228 39.085 39.000 -0.238 0.000 1.160 981 F HN -0.323 nan 8.300 nan 0.000 0.598 982 V N 4.344 124.209 119.914 -0.082 0.000 2.635 982 V HA 0.010 4.132 4.120 0.004 0.000 0.233 982 V C 0.433 176.459 176.094 -0.113 0.000 1.097 982 V CA 0.601 62.887 62.300 -0.024 0.000 1.134 982 V CB -0.210 31.613 31.823 -0.000 0.000 0.841 982 V HN 0.488 nan 8.190 nan 0.000 0.496 983 Q N 0.652 120.349 119.800 -0.171 0.000 2.314 983 Q HA 0.442 4.784 4.340 0.004 0.000 0.259 983 Q C -1.373 174.509 176.000 -0.197 0.000 0.951 983 Q CA -0.321 55.333 55.803 -0.248 0.000 0.909 983 Q CB 1.295 29.923 28.738 -0.184 0.000 1.236 983 Q HN 0.673 nan 8.270 nan 0.000 0.444 984 W N 0.402 121.507 121.300 -0.326 0.000 2.915 984 W HA 0.821 5.483 4.660 0.002 0.000 0.337 984 W C -1.206 175.157 176.519 -0.260 0.000 1.102 984 W CA -0.812 56.319 57.345 -0.356 0.000 1.224 984 W CB 0.845 30.125 29.460 -0.300 0.000 1.416 984 W HN 0.524 nan 8.180 nan 0.000 0.503 985 K N 1.930 122.228 120.400 -0.170 0.000 2.557 985 K HA 0.605 4.928 4.320 0.004 0.000 0.257 985 K C -1.546 175.017 176.600 -0.061 0.000 0.933 985 K CA -0.782 55.459 56.287 -0.076 0.000 0.820 985 K CB 1.318 33.755 32.500 -0.105 0.000 1.330 985 K HN 0.838 nan 8.250 nan 0.000 0.432 986 V N 3.017 123.044 119.914 0.189 0.000 2.585 986 V HA 0.070 4.193 4.120 0.004 0.000 0.296 986 V C 1.267 177.414 176.094 0.089 0.000 1.035 986 V CA 0.137 62.593 62.300 0.261 0.000 1.084 986 V CB 1.242 33.227 31.823 0.270 0.000 0.953 986 V HN 0.718 nan 8.190 nan 0.000 0.483 987 V N 3.759 123.693 119.914 0.033 0.000 3.085 987 V HA 0.236 4.358 4.120 0.004 0.000 0.245 987 V C 0.643 176.644 176.094 -0.155 0.000 1.114 987 V CA 0.813 63.044 62.300 -0.115 0.000 1.108 987 V CB 0.361 32.040 31.823 -0.241 0.000 0.798 987 V HN 0.947 nan 8.190 nan 0.000 0.471 988 E N -1.135 119.024 120.200 -0.068 0.000 2.375 988 E HA 0.344 4.696 4.350 0.004 0.000 0.280 988 E C -1.460 175.188 176.600 0.079 0.000 0.972 988 E CA -0.344 56.051 56.400 -0.008 0.000 0.782 988 E CB 2.302 31.988 29.700 -0.024 0.000 1.229 988 E HN 0.118 nan 8.360 nan 0.000 0.439 989 T N 3.916 118.526 114.554 0.092 0.000 2.758 989 T HA 0.337 4.689 4.350 0.004 0.000 0.285 989 T C 0.947 175.699 174.700 0.087 0.000 0.981 989 T CA -0.361 61.807 62.100 0.112 0.000 0.965 989 T CB 0.788 69.724 68.868 0.114 0.000 0.927 989 T HN 0.400 nan 8.240 nan 0.000 0.448 990 L N 1.932 123.203 121.223 0.080 0.000 2.286 990 L HA 0.274 4.617 4.340 0.004 0.000 0.203 990 L C 0.756 177.640 176.870 0.024 0.000 1.068 990 L CA 0.412 55.285 54.840 0.056 0.000 0.811 990 L CB 0.092 42.186 42.059 0.059 0.000 0.989 990 L HN 0.676 nan 8.230 nan 0.000 0.467 991 D N -2.703 117.695 120.400 -0.004 0.000 2.838 991 D HA 0.097 4.739 4.640 0.004 0.000 0.334 991 D C 0.701 176.964 176.300 -0.061 0.000 1.315 991 D CA -0.748 53.234 54.000 -0.031 0.000 0.917 991 D CB 0.337 41.107 40.800 -0.051 0.000 1.435 991 D HN -0.132 nan 8.370 nan 0.000 0.517 992 R N -0.562 119.894 120.500 -0.074 0.000 2.117 992 R HA -0.166 4.176 4.340 0.004 0.000 0.243 992 R C 0.957 177.136 176.300 -0.202 0.000 1.143 992 R CA 1.446 57.505 56.100 -0.067 0.000 0.968 992 R CB -0.641 29.629 30.300 -0.050 0.000 0.863 992 R HN 0.493 nan 8.270 nan 0.000 0.444 993 Q N 0.902 120.430 119.800 -0.453 0.000 2.155 993 Q HA 0.116 4.458 4.340 0.004 0.000 0.220 993 Q C -0.513 174.674 176.000 -1.355 0.000 0.819 993 Q CA 0.043 55.134 55.803 -1.187 0.000 1.032 993 Q CB 1.858 29.959 28.738 -1.062 0.000 1.151 993 Q HN 0.413 nan 8.270 nan 0.000 0.487 994 T N -1.871 112.328 114.554 -0.591 0.000 2.912 994 T HA 0.608 4.960 4.350 0.004 0.000 0.299 994 T C -0.939 173.796 174.700 0.059 0.000 1.052 994 T CA -0.657 61.309 62.100 -0.224 0.000 0.996 994 T CB 2.584 71.390 68.868 -0.104 0.000 1.070 994 T HN 0.258 nan 8.240 nan 0.000 0.465 995 E N 2.383 122.724 120.200 0.235 0.000 2.437 995 E HA 0.526 4.878 4.350 0.004 0.000 0.280 995 E C -1.593 175.164 176.600 0.261 0.000 1.044 995 E CA -1.235 55.325 56.400 0.267 0.000 0.826 995 E CB 1.641 31.564 29.700 0.373 0.000 1.358 995 E HN 0.665 nan 8.360 nan 0.000 0.459 996 I N 2.460 123.160 120.570 0.217 0.000 2.330 996 I HA 0.319 4.491 4.170 0.004 0.000 0.289 996 I C -1.198 175.080 176.117 0.269 0.000 1.001 996 I CA -0.826 60.597 61.300 0.205 0.000 1.193 996 I CB 0.701 38.752 38.000 0.085 0.000 1.345 996 I HN 0.475 nan 8.210 nan 0.000 0.461 997 Y N 6.432 126.837 120.300 0.176 0.000 2.468 997 Y HA 0.415 4.968 4.550 0.004 0.000 0.342 997 Y C -0.430 175.609 175.900 0.233 0.000 1.021 997 Y CA -0.596 57.635 58.100 0.218 0.000 1.079 997 Y CB 1.646 40.271 38.460 0.275 0.000 1.226 997 Y HN 0.489 nan 8.280 nan 0.000 0.460 998 Q N 6.397 126.087 119.800 -0.183 0.000 2.274 998 Q HA 0.374 4.716 4.340 0.004 0.000 0.268 998 Q C -2.153 173.783 176.000 -0.107 0.000 1.015 998 Q CA -0.687 55.064 55.803 -0.088 0.000 0.775 998 Q CB 1.857 30.552 28.738 -0.071 0.000 1.256 998 Q HN 0.788 nan 8.270 nan 0.000 0.442 999 Y N 0.104 120.387 120.300 -0.029 0.000 2.638 999 Y HA 0.846 5.398 4.550 0.003 0.000 0.339 999 Y C -1.430 174.502 175.900 0.054 0.000 1.084 999 Y CA -1.202 56.851 58.100 -0.079 0.000 1.068 999 Y CB 1.314 39.734 38.460 -0.066 0.000 1.294 999 Y HN 0.183 nan 8.280 nan 0.000 0.480 1000 V N 2.841 122.844 119.914 0.147 0.000 2.604 1000 V HA 0.440 4.563 4.120 0.004 0.000 0.305 1000 V C -0.574 175.665 176.094 0.242 0.000 1.043 1000 V CA -0.920 61.482 62.300 0.169 0.000 0.888 1000 V CB 1.804 33.663 31.823 0.060 0.000 0.995 1000 V HN 0.680 nan 8.190 nan 0.000 0.429 1001 L N 3.899 125.316 121.223 0.323 0.000 2.313 1001 L HA 0.520 4.863 4.340 0.004 0.000 0.283 1001 L C 0.085 177.081 176.870 0.210 0.000 1.013 1001 L CA -0.392 54.618 54.840 0.282 0.000 0.816 1001 L CB 1.567 43.831 42.059 0.342 0.000 1.236 1001 L HN 0.652 nan 8.230 nan 0.000 0.419 1002 N N 0.713 119.507 118.700 0.157 0.000 2.503 1002 N HA 0.269 5.011 4.740 0.004 0.000 0.267 1002 N C -0.658 174.931 175.510 0.131 0.000 1.214 1002 N CA -0.188 52.938 53.050 0.126 0.000 0.959 1002 N CB 1.088 39.632 38.487 0.095 0.000 1.142 1002 N HN 0.525 nan 8.380 nan 0.000 0.455 1003 S N 1.323 117.095 115.700 0.120 0.000 2.593 1003 S HA 0.221 4.694 4.470 0.004 0.000 0.297 1003 S C 0.896 175.558 174.600 0.103 0.000 1.112 1003 S CA -0.682 57.584 58.200 0.111 0.000 1.043 1003 S CB 1.848 65.120 63.200 0.120 0.000 1.054 1003 S HN 0.535 nan 8.310 nan 0.000 0.516 1004 M N 2.598 122.248 119.600 0.084 0.000 2.074 1004 M HA 0.080 4.563 4.480 0.004 0.000 0.259 1004 M C 1.021 177.387 176.300 0.110 0.000 1.079 1004 M CA 1.562 56.913 55.300 0.086 0.000 1.119 1004 M CB -0.506 32.137 32.600 0.072 0.000 1.297 1004 M HN 0.832 nan 8.290 nan 0.000 0.416 1005 A N -0.069 122.848 122.820 0.162 0.000 2.310 1005 A HA 0.304 4.626 4.320 0.004 0.000 0.260 1005 A C -2.003 175.686 177.584 0.174 0.000 1.112 1005 A CA -1.009 51.141 52.037 0.189 0.000 0.804 1005 A CB -1.255 17.912 19.000 0.278 0.000 1.081 1005 A HN 0.365 nan 8.150 nan 0.000 0.499 1006 P HA 0.063 nan 4.420 nan 0.000 0.233 1006 P C -0.568 176.727 177.300 -0.008 0.000 1.576 1006 P CA 0.819 63.940 63.100 0.036 0.000 0.962 1006 P CB -0.648 31.048 31.700 -0.007 0.000 1.859 1007 H N 0.699 119.785 119.070 0.026 0.000 2.530 1007 H HA 0.452 5.011 4.556 0.005 0.000 0.342 1007 H C -1.542 173.799 175.328 0.021 0.000 1.312 1007 H CA -1.332 54.732 56.048 0.028 0.000 1.376 1007 H CB 0.019 29.815 29.762 0.057 0.000 1.692 1007 H HN 0.123 nan 8.280 nan 0.000 0.622 1008 P HA 0.187 nan 4.420 nan 0.000 0.280 1008 P C -1.016 176.349 177.300 0.108 0.000 1.272 1008 P CA -0.901 62.253 63.100 0.089 0.000 0.819 1008 P CB 0.942 32.664 31.700 0.036 0.000 1.122 1009 S N -1.275 114.473 115.700 0.081 0.000 2.565 1009 S HA 0.564 5.037 4.470 0.004 0.000 0.276 1009 S C 0.481 175.140 174.600 0.099 0.000 1.326 1009 S CA -0.786 57.474 58.200 0.101 0.000 1.045 1009 S CB -0.020 63.233 63.200 0.088 0.000 0.918 1009 S HN 0.713 nan 8.310 nan 0.000 0.505 1010 R N 1.756 122.357 120.500 0.168 0.000 2.265 1010 R HA 0.505 4.847 4.340 0.004 0.000 0.314 1010 R C -0.760 175.680 176.300 0.233 0.000 1.053 1010 R CA -0.610 55.598 56.100 0.181 0.000 0.931 1010 R CB -0.529 29.983 30.300 0.355 0.000 1.024 1010 R HN 0.860 nan 8.270 nan 0.000 0.457 1011 D N 1.192 121.566 120.400 -0.043 0.000 2.342 1011 D HA 0.659 5.301 4.640 0.004 0.000 0.243 1011 D C -0.951 175.144 176.300 -0.342 0.000 1.019 1011 D CA -0.191 53.793 54.000 -0.026 0.000 0.864 1011 D CB 1.451 42.218 40.800 -0.054 0.000 1.315 1011 D HN 0.405 nan 8.370 nan 0.000 0.468 1012 F N -0.084 119.684 119.950 -0.303 0.000 2.578 1012 F HA 0.542 5.070 4.527 0.002 0.000 0.311 1012 F C -0.403 175.219 175.800 -0.298 0.000 1.094 1012 F CA -0.902 56.853 58.000 -0.408 0.000 0.923 1012 F CB 2.133 40.543 39.000 -0.984 0.000 1.230 1012 F HN -0.069 nan 8.300 nan 0.000 0.450 1013 V N 3.481 123.412 119.914 0.028 0.000 2.610 1013 V HA 0.632 4.754 4.120 0.004 0.000 0.298 1013 V C -1.235 174.952 176.094 0.155 0.000 1.067 1013 V CA -0.633 61.714 62.300 0.078 0.000 0.894 1013 V CB 1.971 33.828 31.823 0.057 0.000 1.015 1013 V HN 0.580 nan 8.190 nan 0.000 0.432 1014 V N 5.163 125.216 119.914 0.232 0.000 2.888 1014 V HA 0.528 4.650 4.120 0.004 0.000 0.309 1014 V C -0.881 175.379 176.094 0.276 0.000 1.114 1014 V CA -0.777 61.691 62.300 0.280 0.000 0.940 1014 V CB 2.481 34.536 31.823 0.388 0.000 1.021 1014 V HN 0.736 nan 8.190 nan 0.000 0.426 1015 L N 6.195 127.561 121.223 0.238 0.000 2.278 1015 L HA 0.572 4.915 4.340 0.004 0.000 0.287 1015 L C 0.053 177.074 176.870 0.252 0.000 1.072 1015 L CA 0.490 55.465 54.840 0.224 0.000 0.819 1015 L CB 0.357 42.521 42.059 0.175 0.000 1.176 1015 L HN 0.633 nan 8.230 nan 0.000 0.435 1016 R N 2.835 123.509 120.500 0.290 0.000 2.637 1016 R HA 0.757 5.099 4.340 0.004 0.000 0.291 1016 R C -0.605 175.904 176.300 0.348 0.000 0.963 1016 R CA -0.786 55.509 56.100 0.325 0.000 0.901 1016 R CB 1.891 32.394 30.300 0.339 0.000 1.160 1016 R HN 0.609 nan 8.270 nan 0.000 0.457 1017 T N 1.319 116.059 114.554 0.310 0.000 2.903 1017 T HA 0.725 5.078 4.350 0.004 0.000 0.299 1017 T C -1.821 173.063 174.700 0.306 0.000 1.093 1017 T CA -0.767 61.425 62.100 0.154 0.000 1.002 1017 T CB 0.867 69.731 68.868 -0.006 0.000 1.127 1017 T HN 0.683 nan 8.240 nan 0.000 0.488 1018 W N 1.794 123.113 121.300 0.032 0.000 3.062 1018 W HA 0.869 5.532 4.660 0.005 0.000 0.336 1018 W C -1.438 175.093 176.519 0.019 0.000 1.224 1018 W CA -1.165 56.193 57.345 0.023 0.000 1.159 1018 W CB 1.189 30.648 29.460 -0.002 0.000 1.454 1018 W HN 0.800 nan 8.180 nan 0.000 0.569 1019 K N 0.392 120.906 120.400 0.190 0.000 2.588 1019 K HA 0.417 4.739 4.320 0.004 0.000 0.250 1019 K C -0.080 176.586 176.600 0.110 0.000 0.972 1019 K CA -0.089 56.237 56.287 0.065 0.000 0.821 1019 K CB 1.864 34.386 32.500 0.037 0.000 1.249 1019 K HN 0.605 nan 8.250 nan 0.000 0.442 1020 T N -1.443 113.164 114.554 0.088 0.000 3.040 1020 T HA 0.083 4.435 4.350 0.004 0.000 0.266 1020 T C 0.210 174.935 174.700 0.042 0.000 1.005 1020 T CA -0.042 62.105 62.100 0.078 0.000 0.906 1020 T CB -0.111 68.815 68.868 0.097 0.000 1.082 1020 T HN 0.573 nan 8.240 nan 0.000 0.531 1021 D N 1.444 121.861 120.400 0.028 0.000 2.894 1021 D HA 0.282 4.924 4.640 0.004 0.000 0.273 1021 D C 0.143 176.450 176.300 0.012 0.000 1.328 1021 D CA -0.569 53.441 54.000 0.016 0.000 0.845 1021 D CB -0.418 40.387 40.800 0.009 0.000 1.072 1021 D HN 0.350 nan 8.370 nan 0.000 0.484 1022 L N 0.535 121.768 121.223 0.016 0.000 2.439 1022 L HA 0.385 4.727 4.340 0.004 0.000 0.259 1022 L C -1.625 175.251 176.870 0.010 0.000 1.129 1022 L CA -1.876 52.972 54.840 0.015 0.000 0.803 1022 L CB 0.607 42.679 42.059 0.022 0.000 1.161 1022 L HN -0.053 nan 8.230 nan 0.000 0.462 1023 P HA -0.036 nan 4.420 nan 0.000 0.268 1023 P C -0.243 177.059 177.300 0.003 0.000 1.208 1023 P CA -0.137 62.966 63.100 0.005 0.000 0.777 1023 P CB 0.550 32.254 31.700 0.006 0.000 0.875 1024 K N 0.820 121.220 120.400 0.000 0.000 3.129 1024 K HA -0.125 4.197 4.320 0.004 0.000 0.273 1024 K C 1.138 177.734 176.600 -0.006 0.000 1.123 1024 K CA 1.242 57.526 56.287 -0.004 0.000 0.800 1024 K CB -2.457 30.041 32.500 -0.004 0.000 1.238 1024 K HN 1.276 nan 8.250 nan 0.000 0.492 1025 G N -1.141 107.656 108.800 -0.005 0.000 2.166 1025 G HA2 -0.346 3.617 3.960 0.004 0.000 0.260 1025 G HA3 -0.346 3.617 3.960 0.004 0.000 0.260 1025 G C 0.155 175.051 174.900 -0.006 0.000 0.986 1025 G CA 0.590 45.685 45.100 -0.008 0.000 0.683 1025 G HN 0.508 nan 8.290 nan 0.000 0.527 1026 M N -0.082 119.519 119.600 0.002 0.000 2.238 1026 M HA 0.349 4.831 4.480 0.004 0.000 0.347 1026 M C 0.511 176.824 176.300 0.020 0.000 1.173 1026 M CA 0.403 55.708 55.300 0.008 0.000 1.147 1026 M CB 0.653 33.262 32.600 0.014 0.000 1.547 1026 M HN 0.299 nan 8.290 nan 0.000 0.455 1027 C N 1.540 120.855 119.300 0.025 0.000 2.779 1027 C HA 0.882 5.344 4.460 0.004 0.000 0.314 1027 C C 0.192 175.225 174.990 0.071 0.000 1.231 1027 C CA -0.654 58.394 59.018 0.050 0.000 1.652 1027 C CB 1.949 29.714 27.740 0.042 0.000 2.198 1027 C HN 0.921 nan 8.230 nan 0.000 0.483 1028 T N -0.077 114.541 114.554 0.107 0.000 2.933 1028 T HA 0.673 5.025 4.350 0.004 0.000 0.305 1028 T C -1.333 173.483 174.700 0.193 0.000 1.092 1028 T CA -0.524 61.658 62.100 0.137 0.000 1.008 1028 T CB 1.435 70.374 68.868 0.120 0.000 1.102 1028 T HN 0.644 nan 8.240 nan 0.000 0.469 1029 L N 3.666 125.023 121.223 0.223 0.000 2.356 1029 L HA 0.866 5.208 4.340 0.004 0.000 0.277 1029 L C -0.777 176.264 176.870 0.284 0.000 0.996 1029 L CA -0.833 54.166 54.840 0.266 0.000 0.822 1029 L CB 1.676 43.840 42.059 0.175 0.000 1.256 1029 L HN 0.945 nan 8.230 nan 0.000 0.413 1030 V N 1.897 121.968 119.914 0.263 0.000 2.735 1030 V HA 0.954 5.077 4.120 0.004 0.000 0.310 1030 V C -0.597 175.646 176.094 0.249 0.000 1.061 1030 V CA -0.074 62.368 62.300 0.236 0.000 0.913 1030 V CB 1.959 33.888 31.823 0.177 0.000 1.005 1030 V HN 0.882 nan 8.190 nan 0.000 0.428 1031 S N 4.767 120.619 115.700 0.254 0.000 2.569 1031 S HA 0.969 5.441 4.470 0.004 0.000 0.280 1031 S C -0.965 173.781 174.600 0.244 0.000 1.111 1031 S CA -0.692 57.672 58.200 0.272 0.000 0.887 1031 S CB 1.625 65.026 63.200 0.336 0.000 1.095 1031 S HN 1.529 nan 8.310 nan 0.000 0.476 1032 L N -1.298 120.065 121.223 0.234 0.000 2.556 1032 L HA 0.737 5.079 4.340 0.004 0.000 0.257 1032 L C -0.479 176.508 176.870 0.196 0.000 0.955 1032 L CA -0.813 54.147 54.840 0.201 0.000 0.850 1032 L CB 1.535 43.686 42.059 0.154 0.000 1.398 1032 L HN 0.434 nan 8.230 nan 0.000 0.412 1033 S N 0.835 116.638 115.700 0.172 0.000 2.576 1033 S HA 0.765 5.237 4.470 0.004 0.000 0.276 1033 S C 0.044 174.711 174.600 0.111 0.000 1.339 1033 S CA -0.066 58.219 58.200 0.141 0.000 1.039 1033 S CB 1.217 64.469 63.200 0.087 0.000 0.902 1033 S HN 0.907 nan 8.310 nan 0.000 0.516 1034 V N 0.870 120.849 119.914 0.108 0.000 3.103 1034 V HA 0.699 4.821 4.120 0.004 0.000 0.311 1034 V C -1.049 175.094 176.094 0.081 0.000 1.322 1034 V CA -1.072 61.286 62.300 0.096 0.000 1.063 1034 V CB 1.670 33.568 31.823 0.124 0.000 1.090 1034 V HN 0.745 nan 8.190 nan 0.000 0.462 1035 E N 0.387 120.631 120.200 0.073 0.000 2.195 1035 E HA 0.528 4.881 4.350 0.004 0.000 0.271 1035 E C -1.446 175.216 176.600 0.104 0.000 0.923 1035 E CA -0.658 55.781 56.400 0.066 0.000 0.790 1035 E CB 1.612 31.326 29.700 0.024 0.000 1.155 1035 E HN 0.765 nan 8.360 nan 0.000 0.402 1036 H N 1.189 120.274 119.070 0.025 0.000 2.637 1036 H HA 0.179 4.737 4.556 0.004 0.000 0.363 1036 H C 0.448 175.786 175.328 0.017 0.000 1.131 1036 H CA 0.205 56.270 56.048 0.029 0.000 1.183 1036 H CB 1.827 31.613 29.762 0.040 0.000 1.637 1036 H HN 0.813 nan 8.280 nan 0.000 0.531 1037 E N 2.682 122.702 120.200 -0.301 0.000 2.455 1037 E HA -0.126 4.226 4.350 0.004 0.000 0.202 1037 E C 0.843 177.477 176.600 0.058 0.000 1.045 1037 E CA 1.582 57.916 56.400 -0.109 0.000 0.872 1037 E CB -0.129 29.472 29.700 -0.165 0.000 0.792 1037 E HN 0.780 nan 8.360 nan 0.000 0.542 1038 E N -1.833 118.525 120.200 0.264 0.000 2.601 1038 E HA 0.395 4.748 4.350 0.004 0.000 0.219 1038 E C 0.213 176.888 176.600 0.125 0.000 0.964 1038 E CA 0.319 56.839 56.400 0.199 0.000 1.050 1038 E CB 1.485 31.324 29.700 0.231 0.000 1.068 1038 E HN 0.378 nan 8.360 nan 0.000 0.496 1039 A N 2.132 125.036 122.820 0.139 0.000 2.969 1039 A HA 0.220 4.543 4.320 0.004 0.000 0.328 1039 A C -0.210 177.394 177.584 0.034 0.000 1.355 1039 A CA -0.543 51.532 52.037 0.064 0.000 1.018 1039 A CB 0.092 19.136 19.000 0.073 0.000 1.159 1039 A HN -0.065 nan 8.150 nan 0.000 0.505 1040 Q N 0.222 120.031 119.800 0.015 0.000 2.235 1040 Q HA 0.430 4.772 4.340 0.004 0.000 0.250 1040 Q C 0.553 176.544 176.000 -0.014 0.000 0.909 1040 Q CA -0.496 55.307 55.803 0.000 0.000 0.910 1040 Q CB 0.988 29.725 28.738 -0.002 0.000 1.223 1040 Q HN 0.934 nan 8.270 nan 0.000 0.432 1041 L N 1.838 123.049 121.223 -0.020 0.000 2.949 1041 L HA 0.011 4.354 4.340 0.004 0.000 0.293 1041 L C 1.616 178.470 176.870 -0.027 0.000 1.021 1041 L CA 1.305 56.128 54.840 -0.028 0.000 1.064 1041 L CB -2.235 39.806 42.059 -0.030 0.000 1.524 1041 L HN 0.746 nan 8.230 nan 0.000 0.435 1042 L N 2.447 123.652 121.223 -0.030 0.000 2.675 1042 L HA 0.602 4.944 4.340 0.004 0.000 0.238 1042 L C 1.525 178.379 176.870 -0.025 0.000 1.155 1042 L CA 1.751 56.571 54.840 -0.032 0.000 0.881 1042 L CB -1.336 40.698 42.059 -0.041 0.000 1.008 1042 L HN 2.120 nan 8.230 nan 0.000 0.443 1043 G N -3.123 105.665 108.800 -0.021 0.000 2.492 1043 G HA2 0.392 4.355 3.960 0.004 0.000 0.065 1043 G HA3 0.392 4.355 3.960 0.004 0.000 0.065 1043 G C 0.808 175.700 174.900 -0.014 0.000 0.956 1043 G CA 0.381 45.474 45.100 -0.013 0.000 1.223 1043 G HN 0.834 nan 8.290 nan 0.000 0.511 1044 G N -0.407 108.390 108.800 -0.004 0.000 2.622 1044 G HA2 0.375 4.337 3.960 0.004 0.000 0.206 1044 G HA3 0.375 4.337 3.960 0.004 0.000 0.206 1044 G C -0.110 174.770 174.900 -0.033 0.000 1.458 1044 G CA 1.567 46.662 45.100 -0.009 0.000 0.919 1044 G HN 1.314 nan 8.290 nan 0.000 0.508 1045 V N 1.412 121.300 119.914 -0.044 0.000 2.376 1045 V HA 0.399 4.521 4.120 0.004 0.000 0.287 1045 V C -0.337 175.675 176.094 -0.137 0.000 1.015 1045 V CA -1.073 61.177 62.300 -0.083 0.000 0.834 1045 V CB 1.435 33.203 31.823 -0.092 0.000 1.001 1045 V HN 0.283 nan 8.190 nan 0.000 0.428 1046 R N 3.062 123.474 120.500 -0.147 0.000 2.486 1046 R HA 0.253 4.596 4.340 0.004 0.000 0.303 1046 R C 0.558 176.688 176.300 -0.282 0.000 0.958 1046 R CA 0.387 56.357 56.100 -0.216 0.000 1.077 1046 R CB 0.519 30.731 30.300 -0.147 0.000 0.921 1046 R HN 0.886 nan 8.270 nan 0.000 0.406 1047 A N 2.859 125.373 122.820 -0.510 0.000 2.275 1047 A HA 0.495 4.818 4.320 0.004 0.000 0.282 1047 A C -0.335 177.073 177.584 -0.293 0.000 1.275 1047 A CA -0.476 51.286 52.037 -0.458 0.000 0.842 1047 A CB 0.922 19.468 19.000 -0.757 0.000 1.280 1047 A HN 0.412 nan 8.150 nan 0.000 0.508 1048 V N 0.675 120.502 119.914 -0.145 0.000 2.439 1048 V HA 0.188 4.310 4.120 0.004 0.000 0.277 1048 V C -0.569 175.570 176.094 0.076 0.000 1.008 1048 V CA -0.451 61.831 62.300 -0.031 0.000 0.846 1048 V CB 1.106 32.920 31.823 -0.015 0.000 1.031 1048 V HN 0.559 nan 8.190 nan 0.000 0.441 1049 V N 6.711 126.721 119.914 0.161 0.000 2.390 1049 V HA 0.081 4.203 4.120 0.004 0.000 0.260 1049 V C 1.284 177.491 176.094 0.187 0.000 1.043 1049 V CA 0.687 63.145 62.300 0.264 0.000 1.047 1049 V CB 0.511 32.564 31.823 0.384 0.000 1.066 1049 V HN 0.847 nan 8.190 nan 0.000 0.481 1050 M N 2.035 121.731 119.600 0.160 0.000 2.216 1050 M HA 0.151 4.634 4.480 0.004 0.000 0.264 1050 M C 0.089 176.469 176.300 0.133 0.000 1.080 1050 M CA 1.267 56.640 55.300 0.121 0.000 1.153 1050 M CB 0.158 32.815 32.600 0.095 0.000 1.356 1050 M HN 0.478 nan 8.290 nan 0.000 0.432 1051 D N -0.250 120.244 120.400 0.156 0.000 2.738 1051 D HA 0.490 5.132 4.640 0.004 0.000 0.237 1051 D C -1.367 175.044 176.300 0.186 0.000 1.123 1051 D CA -0.020 54.072 54.000 0.155 0.000 0.856 1051 D CB 2.131 43.010 40.800 0.131 0.000 1.552 1051 D HN -0.140 nan 8.370 nan 0.000 0.480 1052 S N 1.791 117.608 115.700 0.195 0.000 2.626 1052 S HA 0.427 4.900 4.470 0.004 0.000 0.275 1052 S C -2.133 172.595 174.600 0.213 0.000 1.175 1052 S CA -0.778 57.564 58.200 0.236 0.000 0.982 1052 S CB 0.516 63.933 63.200 0.361 0.000 1.093 1052 S HN 0.359 nan 8.310 nan 0.000 0.472 1053 Q N 3.760 123.656 119.800 0.160 0.000 2.268 1053 Q HA 0.350 4.693 4.340 0.004 0.000 0.266 1053 Q C -1.924 174.133 176.000 0.095 0.000 1.006 1053 Q CA -0.743 55.150 55.803 0.151 0.000 0.824 1053 Q CB 0.837 29.656 28.738 0.136 0.000 1.306 1053 Q HN 0.634 nan 8.270 nan 0.000 0.424 1054 Y N 2.275 122.664 120.300 0.148 0.000 2.327 1054 Y HA 0.445 4.997 4.550 0.003 0.000 0.336 1054 Y C -0.038 175.889 175.900 0.046 0.000 1.035 1054 Y CA -0.525 57.610 58.100 0.057 0.000 1.165 1054 Y CB 1.356 39.770 38.460 -0.077 0.000 1.181 1054 Y HN 0.469 nan 8.280 nan 0.000 0.494 1055 L N 5.910 127.221 121.223 0.147 0.000 2.298 1055 L HA 0.559 4.901 4.340 0.004 0.000 0.284 1055 L C -0.735 176.168 176.870 0.055 0.000 1.013 1055 L CA -0.513 54.378 54.840 0.085 0.000 0.824 1055 L CB 1.081 43.168 42.059 0.047 0.000 1.221 1055 L HN 0.522 nan 8.230 nan 0.000 0.418 1056 I N 3.532 124.124 120.570 0.037 0.000 2.389 1056 I HA 0.397 4.569 4.170 0.004 0.000 0.288 1056 I C -0.269 175.839 176.117 -0.015 0.000 0.999 1056 I CA -0.445 60.853 61.300 -0.004 0.000 1.129 1056 I CB 1.872 39.858 38.000 -0.024 0.000 1.288 1056 I HN 0.718 nan 8.210 nan 0.000 0.444 1057 E N 6.746 126.928 120.200 -0.030 0.000 2.343 1057 E HA 0.607 4.959 4.350 0.004 0.000 0.270 1057 E C -2.969 173.603 176.600 -0.046 0.000 0.895 1057 E CA -2.508 53.874 56.400 -0.030 0.000 0.767 1057 E CB 2.333 32.020 29.700 -0.022 0.000 1.248 1057 E HN 0.158 nan 8.360 nan 0.000 0.440 1058 P HA 0.108 nan 4.420 nan 0.000 0.276 1058 P C -0.521 176.750 177.300 -0.048 0.000 1.243 1058 P CA -0.437 62.632 63.100 -0.051 0.000 0.768 1058 P CB 0.332 32.007 31.700 -0.041 0.000 0.856 1059 C N 1.916 121.181 119.300 -0.057 0.000 2.482 1059 C HA 0.947 5.410 4.460 0.004 0.000 0.317 1059 C C 0.603 175.560 174.990 -0.055 0.000 1.197 1059 C CA 0.284 59.272 59.018 -0.051 0.000 1.432 1059 C CB 0.605 28.314 27.740 -0.052 0.000 2.062 1059 C HN 0.969 nan 8.230 nan 0.000 0.471 1060 G N 3.204 111.976 108.800 -0.046 0.000 2.750 1060 G HA2 -0.002 3.961 3.960 0.004 0.000 0.228 1060 G HA3 -0.002 3.961 3.960 0.004 0.000 0.228 1060 G C -0.278 174.593 174.900 -0.048 0.000 1.367 1060 G CA -0.228 44.845 45.100 -0.045 0.000 0.871 1060 G HN 1.740 nan 8.290 nan 0.000 0.560 1061 S N 1.074 116.746 115.700 -0.046 0.000 2.416 1061 S HA 0.492 4.964 4.470 0.004 0.000 0.302 1061 S C 1.308 175.874 174.600 -0.058 0.000 1.120 1061 S CA 1.311 59.484 58.200 -0.045 0.000 1.067 1061 S CB 0.540 63.718 63.200 -0.037 0.000 1.057 1061 S HN 2.488 nan 8.310 nan 0.000 0.518 1062 G N 3.276 112.038 108.800 -0.064 0.000 2.305 1062 G HA2 -0.267 3.695 3.960 0.004 0.000 0.287 1062 G HA3 -0.267 3.695 3.960 0.004 0.000 0.287 1062 G C -0.137 174.694 174.900 -0.115 0.000 1.036 1062 G CA 0.386 45.436 45.100 -0.084 0.000 0.887 1062 G HN 0.572 nan 8.290 nan 0.000 0.505 1063 K N -0.780 119.553 120.400 -0.111 0.000 2.352 1063 K HA 0.797 5.119 4.320 0.004 0.000 0.240 1063 K C -0.338 176.183 176.600 -0.133 0.000 1.017 1063 K CA -0.698 55.507 56.287 -0.137 0.000 0.851 1063 K CB 1.874 34.309 32.500 -0.109 0.000 1.261 1063 K HN 0.119 nan 8.250 nan 0.000 0.451 1064 S N 0.338 115.948 115.700 -0.152 0.000 2.549 1064 S HA 0.395 4.868 4.470 0.004 0.000 0.280 1064 S C -1.317 173.217 174.600 -0.110 0.000 1.109 1064 S CA -0.791 57.332 58.200 -0.128 0.000 0.905 1064 S CB 1.831 64.939 63.200 -0.153 0.000 1.081 1064 S HN 0.510 nan 8.310 nan 0.000 0.477 1065 R N 1.867 122.316 120.500 -0.084 0.000 2.202 1065 R HA 0.513 4.855 4.340 0.004 0.000 0.334 1065 R C -1.094 175.166 176.300 -0.067 0.000 1.036 1065 R CA -0.515 55.541 56.100 -0.073 0.000 0.878 1065 R CB 0.136 30.400 30.300 -0.060 0.000 1.067 1065 R HN 0.494 nan 8.270 nan 0.000 0.457 1066 L N 3.958 125.139 121.223 -0.070 0.000 2.275 1066 L HA 0.502 4.844 4.340 0.004 0.000 0.288 1066 L C -1.095 175.762 176.870 -0.022 0.000 1.046 1066 L CA 0.403 55.216 54.840 -0.045 0.000 0.805 1066 L CB 1.992 44.008 42.059 -0.072 0.000 1.193 1066 L HN 0.683 nan 8.230 nan 0.000 0.426 1067 T N 4.606 119.167 114.554 0.011 0.000 2.840 1067 T HA 0.271 4.624 4.350 0.004 0.000 0.287 1067 T C -1.067 173.655 174.700 0.037 0.000 0.991 1067 T CA -0.226 61.868 62.100 -0.011 0.000 0.964 1067 T CB 0.249 69.082 68.868 -0.058 0.000 0.954 1067 T HN 0.599 nan 8.240 nan 0.000 0.438 1068 H N 4.300 123.277 119.070 -0.154 0.000 2.623 1068 H HA 0.457 5.015 4.556 0.004 0.000 0.299 1068 H C -0.579 174.621 175.328 -0.213 0.000 1.052 1068 H CA -0.804 55.050 56.048 -0.323 0.000 1.231 1068 H CB 0.384 29.869 29.762 -0.462 0.000 1.389 1068 H HN 0.499 nan 8.280 nan 0.000 0.469 1069 I N 7.015 127.470 120.570 -0.190 0.000 2.301 1069 I HA 0.115 4.287 4.170 0.004 0.000 0.292 1069 I C 0.325 176.316 176.117 -0.211 0.000 1.046 1069 I CA -0.294 60.912 61.300 -0.157 0.000 1.282 1069 I CB 0.118 38.130 38.000 0.019 0.000 1.409 1069 I HN 0.561 nan 8.210 nan 0.000 0.484 1070 C N 4.699 123.861 119.300 -0.230 0.000 3.259 1070 C HA 0.822 5.285 4.460 0.004 0.000 0.328 1070 C C -0.512 174.617 174.990 0.232 0.000 1.425 1070 C CA -0.999 57.985 59.018 -0.056 0.000 1.465 1070 C CB 2.351 29.947 27.740 -0.241 0.000 1.890 1070 C HN 0.916 nan 8.230 nan 0.000 0.450 1071 R N 1.325 121.993 120.500 0.280 0.000 2.912 1071 R HA 0.605 4.948 4.340 0.004 0.000 0.278 1071 R C -1.823 174.630 176.300 0.255 0.000 1.533 1071 R CA -0.269 56.014 56.100 0.305 0.000 1.061 1071 R CB 0.544 30.959 30.300 0.192 0.000 1.313 1071 R HN 0.899 nan 8.270 nan 0.000 0.443 1072 I N 1.724 122.450 120.570 0.259 0.000 2.562 1072 I HA 0.307 4.479 4.170 0.004 0.000 0.301 1072 I C -0.403 175.722 176.117 0.013 0.000 1.003 1072 I CA -0.881 60.532 61.300 0.188 0.000 1.127 1072 I CB 2.049 40.265 38.000 0.360 0.000 1.304 1072 I HN 0.411 nan 8.210 nan 0.000 0.446 1073 D N 6.446 126.861 120.400 0.025 0.000 2.479 1073 D HA 0.233 4.875 4.640 0.004 0.000 0.247 1073 D C -0.594 175.684 176.300 -0.036 0.000 1.119 1073 D CA -0.483 53.507 54.000 -0.018 0.000 0.922 1073 D CB 0.551 41.346 40.800 -0.008 0.000 1.014 1073 D HN 0.119 nan 8.370 nan 0.000 0.510 1074 L N 2.302 123.513 121.223 -0.021 0.000 2.453 1074 L HA 0.184 4.527 4.340 0.004 0.000 0.272 1074 L C 1.102 177.916 176.870 -0.094 0.000 1.182 1074 L CA 0.406 55.226 54.840 -0.033 0.000 0.858 1074 L CB -0.121 41.983 42.059 0.075 0.000 1.120 1074 L HN 0.196 nan 8.230 nan 0.000 0.474 1075 K N 2.610 122.923 120.400 -0.145 0.000 2.206 1075 K HA 0.460 4.783 4.320 0.004 0.000 0.268 1075 K C 0.495 176.958 176.600 -0.227 0.000 1.111 1075 K CA 0.069 56.266 56.287 -0.150 0.000 0.955 1075 K CB 0.586 33.015 32.500 -0.119 0.000 1.406 1075 K HN 0.947 nan 8.250 nan 0.000 0.427 1076 G N 2.456 111.098 108.800 -0.265 0.000 2.263 1076 G HA2 -0.099 3.863 3.960 0.004 0.000 0.207 1076 G HA3 -0.099 3.863 3.960 0.004 0.000 0.207 1076 G C -0.757 173.893 174.900 -0.417 0.000 1.072 1076 G CA -0.727 44.198 45.100 -0.292 0.000 0.800 1076 G HN 0.659 nan 8.290 nan 0.000 0.491 1077 H N -0.340 118.651 119.070 -0.131 0.000 2.824 1077 H HA 0.825 5.382 4.556 0.002 0.000 0.345 1077 H C 0.910 176.207 175.328 -0.050 0.000 1.252 1077 H CA -0.158 55.776 56.048 -0.190 0.000 1.246 1077 H CB 1.282 30.728 29.762 -0.527 0.000 1.908 1077 H HN 0.432 nan 8.280 nan 0.000 0.601 1078 S N 0.890 116.689 115.700 0.165 0.000 2.572 1078 S HA 0.090 4.563 4.470 0.004 0.000 0.279 1078 S C -1.484 173.255 174.600 0.232 0.000 1.341 1078 S CA -1.179 57.128 58.200 0.178 0.000 1.043 1078 S CB -0.229 63.086 63.200 0.192 0.000 0.887 1078 S HN 0.442 nan 8.310 nan 0.000 0.516 1079 P HA 0.091 nan 4.420 nan 0.000 0.220 1079 P C 1.049 178.442 177.300 0.156 0.000 1.148 1079 P CA 1.439 64.625 63.100 0.143 0.000 0.803 1079 P CB 0.062 31.812 31.700 0.084 0.000 0.782 1080 E N -1.647 118.649 120.200 0.159 0.000 2.365 1080 E HA -0.047 4.306 4.350 0.004 0.000 0.188 1080 E C 1.131 177.866 176.600 0.225 0.000 1.102 1080 E CA 0.058 56.547 56.400 0.149 0.000 0.927 1080 E CB -1.762 28.007 29.700 0.115 0.000 1.073 1080 E HN 0.481 nan 8.360 nan 0.000 0.467 1081 W N -2.017 119.319 121.300 0.060 0.000 3.471 1081 W HA 0.264 4.928 4.660 0.006 0.000 0.230 1081 W C 1.962 178.536 176.519 0.091 0.000 1.105 1081 W CA 1.024 58.404 57.345 0.058 0.000 1.631 1081 W CB 0.454 29.934 29.460 0.034 0.000 0.848 1081 W HN 0.271 nan 8.180 nan 0.000 0.766 1082 Y N 0.886 121.344 120.300 0.265 0.000 2.477 1082 Y HA 0.283 4.836 4.550 0.004 0.000 0.303 1082 Y C 1.845 177.845 175.900 0.167 0.000 1.202 1082 Y CA 1.358 59.529 58.100 0.118 0.000 1.282 1082 Y CB -0.876 37.719 38.460 0.226 0.000 1.071 1082 Y HN 0.128 nan 8.280 nan 0.000 0.510 1083 S N -0.127 115.623 115.700 0.084 0.000 2.377 1083 S HA 0.096 4.568 4.470 0.004 0.000 0.223 1083 S C 2.105 176.750 174.600 0.076 0.000 1.030 1083 S CA 2.380 60.603 58.200 0.039 0.000 0.970 1083 S CB -0.019 63.196 63.200 0.025 0.000 0.830 1083 S HN 0.845 nan 8.310 nan 0.000 0.473 1084 K N -0.673 119.761 120.400 0.057 0.000 2.620 1084 K HA 0.467 4.790 4.320 0.004 0.000 0.208 1084 K C 1.864 178.400 176.600 -0.106 0.000 1.582 1084 K CA 0.633 56.976 56.287 0.093 0.000 1.083 1084 K CB -1.342 31.245 32.500 0.144 0.000 1.420 1084 K HN 0.340 nan 8.250 nan 0.000 0.582 1085 G N -0.195 108.445 108.800 -0.266 0.000 2.422 1085 G HA2 -0.069 3.893 3.960 0.004 0.000 0.218 1085 G HA3 -0.069 3.893 3.960 0.004 0.000 0.218 1085 G C 1.490 175.998 174.900 -0.654 0.000 1.140 1085 G CA 1.192 46.028 45.100 -0.440 0.000 0.775 1085 G HN 0.476 nan 8.290 nan 0.000 0.545 1086 F N 1.989 121.319 119.950 -1.034 0.000 2.186 1086 F HA 0.067 4.596 4.527 0.003 0.000 0.299 1086 F C 2.591 177.772 175.800 -1.031 0.000 1.090 1086 F CA 1.231 58.654 58.000 -0.962 0.000 1.307 1086 F CB -0.045 38.528 39.000 -0.711 0.000 1.019 1086 F HN 0.147 nan 8.300 nan 0.000 0.489 1087 G N -0.720 107.056 108.800 -1.706 0.000 2.440 1087 G HA2 -0.326 3.636 3.960 0.004 0.000 0.218 1087 G HA3 -0.326 3.636 3.960 0.004 0.000 0.218 1087 G C 1.109 175.393 174.900 -1.027 0.000 1.154 1087 G CA 1.411 45.351 45.100 -1.933 0.000 0.767 1087 G HN 0.503 nan 8.290 nan 0.000 0.552 1088 H N -0.110 118.597 119.070 -0.605 0.000 2.389 1088 H HA 0.117 4.676 4.556 0.004 0.000 0.299 1088 H C 2.625 177.755 175.328 -0.331 0.000 1.081 1088 H CA 0.950 56.783 56.048 -0.358 0.000 1.345 1088 H CB -0.057 29.551 29.762 -0.257 0.000 1.393 1088 H HN 0.217 nan 8.280 nan 0.000 0.520 1089 L N -0.425 120.607 121.223 -0.318 0.000 2.046 1089 L HA -0.233 4.109 4.340 0.004 0.000 0.208 1089 L C 2.315 179.005 176.870 -0.299 0.000 1.077 1089 L CA 0.996 55.687 54.840 -0.248 0.000 0.747 1089 L CB -0.522 41.412 42.059 -0.209 0.000 0.896 1089 L HN 0.485 nan 8.230 nan 0.000 0.432 1090 C N -0.037 118.935 119.300 -0.547 0.000 2.413 1090 C HA -0.174 4.288 4.460 0.004 0.000 0.276 1090 C C 3.087 177.947 174.990 -0.216 0.000 1.248 1090 C CA 0.806 59.586 59.018 -0.396 0.000 1.742 1090 C CB -1.143 26.268 27.740 -0.547 0.000 2.017 1090 C HN 0.622 nan 8.230 nan 0.000 0.481 1091 A N 0.034 122.714 122.820 -0.233 0.000 2.066 1091 A HA 0.241 4.564 4.320 0.004 0.000 0.218 1091 A C 2.232 179.763 177.584 -0.088 0.000 1.157 1091 A CA 1.670 53.623 52.037 -0.139 0.000 0.670 1091 A CB -0.514 18.410 19.000 -0.128 0.000 0.804 1091 A HN 0.586 nan 8.150 nan 0.000 0.453 1092 A N -0.695 122.077 122.820 -0.081 0.000 2.072 1092 A HA 0.041 4.364 4.320 0.004 0.000 0.216 1092 A C 1.899 179.467 177.584 -0.026 0.000 1.156 1092 A CA 1.172 53.184 52.037 -0.041 0.000 0.701 1092 A CB -0.262 18.725 19.000 -0.021 0.000 0.816 1092 A HN 0.613 nan 8.150 nan 0.000 0.458 1093 E N -0.270 119.915 120.200 -0.025 0.000 2.072 1093 E HA -0.097 4.255 4.350 0.004 0.000 0.190 1093 E C 1.630 178.155 176.600 -0.125 0.000 0.982 1093 E CA 1.214 57.622 56.400 0.012 0.000 0.803 1093 E CB -0.034 29.719 29.700 0.088 0.000 0.755 1093 E HN 0.250 nan 8.360 nan 0.000 0.453 1094 V N 0.553 120.404 119.914 -0.106 0.000 2.970 1094 V HA -0.099 4.024 4.120 0.004 0.000 0.260 1094 V C 1.958 177.961 176.094 -0.152 0.000 1.100 1094 V CA 1.456 63.669 62.300 -0.145 0.000 1.122 1094 V CB 0.003 31.786 31.823 -0.068 0.000 0.721 1094 V HN 0.415 nan 8.190 nan 0.000 0.483 1095 A N -0.582 122.173 122.820 -0.109 0.000 1.984 1095 A HA -0.026 4.297 4.320 0.004 0.000 0.214 1095 A C 2.297 179.828 177.584 -0.089 0.000 1.173 1095 A CA 0.762 52.749 52.037 -0.084 0.000 0.673 1095 A CB -0.311 18.658 19.000 -0.052 0.000 0.830 1095 A HN 0.466 nan 8.150 nan 0.000 0.453 1096 R N -0.358 120.089 120.500 -0.089 0.000 2.075 1096 R HA 0.012 4.354 4.340 0.004 0.000 0.232 1096 R C 1.893 178.092 176.300 -0.168 0.000 1.126 1096 R CA 1.454 57.520 56.100 -0.057 0.000 0.963 1096 R CB -0.460 29.872 30.300 0.054 0.000 0.858 1096 R HN 0.529 nan 8.270 nan 0.000 0.435 1097 I N 0.486 120.801 120.570 -0.425 0.000 2.208 1097 I HA -0.336 3.836 4.170 0.004 0.000 0.245 1097 I C 2.840 178.803 176.117 -0.257 0.000 1.097 1097 I CA 1.314 62.204 61.300 -0.682 0.000 1.363 1097 I CB -0.298 37.153 38.000 -0.914 0.000 1.051 1097 I HN 0.187 nan 8.210 nan 0.000 0.413 1098 R N 1.179 121.587 120.500 -0.154 0.000 2.070 1098 R HA -0.188 4.154 4.340 0.004 0.000 0.233 1098 R C 2.106 178.416 176.300 0.017 0.000 1.137 1098 R CA 1.954 58.036 56.100 -0.030 0.000 0.945 1098 R CB -0.260 30.005 30.300 -0.059 0.000 0.845 1098 R HN 0.341 nan 8.270 nan 0.000 0.430 1099 N N 0.811 119.493 118.700 -0.029 0.000 2.192 1099 N HA -0.162 4.580 4.740 0.004 0.000 0.188 1099 N C 1.616 177.109 175.510 -0.028 0.000 1.013 1099 N CA 1.805 54.845 53.050 -0.017 0.000 0.863 1099 N CB -0.400 38.074 38.487 -0.021 0.000 0.990 1099 N HN 0.372 nan 8.380 nan 0.000 0.430 1100 S N -1.030 114.620 115.700 -0.084 0.000 2.603 1100 S HA 0.061 4.533 4.470 0.004 0.000 0.229 1100 S C 0.981 175.387 174.600 -0.324 0.000 0.972 1100 S CA 0.149 58.239 58.200 -0.183 0.000 0.935 1100 S CB -0.571 62.502 63.200 -0.213 0.000 0.769 1100 S HN 0.252 nan 8.310 nan 0.000 0.536 1101 F N 0.903 120.805 119.950 -0.081 0.000 2.683 1101 F HA 0.412 4.942 4.527 0.005 0.000 0.306 1101 F C 0.781 176.546 175.800 -0.058 0.000 1.102 1101 F CA -0.737 57.219 58.000 -0.074 0.000 1.244 1101 F CB 0.516 39.459 39.000 -0.094 0.000 1.029 1101 F HN 0.158 nan 8.300 nan 0.000 0.545 1102 Q N 1.520 121.373 119.800 0.089 0.000 2.314 1102 Q HA 0.273 4.616 4.340 0.004 0.000 0.259 1102 Q C -2.226 173.787 176.000 0.021 0.000 0.951 1102 Q CA -2.198 53.634 55.803 0.048 0.000 0.909 1102 Q CB 1.040 29.793 28.738 0.025 0.000 1.236 1102 Q HN -0.125 nan 8.270 nan 0.000 0.444 1103 P HA -0.120 nan 4.420 nan 0.000 0.212 1103 P C -0.976 176.325 177.300 0.002 0.000 0.974 1103 P CA 0.974 64.080 63.100 0.009 0.000 1.226 1103 P CB -0.490 31.216 31.700 0.010 0.000 1.258 1104 L N 0.000 121.220 121.223 -0.004 0.000 2.949 1104 L HA 0.000 4.342 4.340 0.004 0.000 0.249 1104 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 1104 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 1104 L HN 0.000 nan 8.230 nan 0.000 0.502