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_B DATA FIRST_RESID 907 DATA SEQUENCE HTYLNHLIQG LQKEAKEKFK GWVTCSSTDN TDLAFKKVGD GNPLKLWKAS DATA SEQUENCE VEVEAPPSVV LNRVLRERHL WDEDFVQWKV VETLDRQTEI YQYVLNSMAP DATA SEQUENCE HPSRDFVVLR TWKTDLPKGM CTLVSLSVEH EEAQLLGGVR AVVMDSQYLI DATA SEQUENCE EPCGSGKSRL THICRIDLKG HSPEWYSKGF GHLCAAEVAR IRNSFQPL 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 907 H HA 0.000 nan 4.556 nan 0.000 0.296 907 H C 0.000 175.144 175.328 -0.307 0.000 0.993 907 H CA 0.000 55.630 56.048 -0.697 0.000 1.023 907 H CB 0.000 29.530 29.762 -0.387 0.000 1.292 908 T N 1.418 115.858 114.554 -0.190 0.000 3.262 908 T HA 0.545 4.896 4.350 0.002 0.000 0.336 908 T C -1.437 173.320 174.700 0.094 0.000 0.911 908 T CA -0.523 61.484 62.100 -0.155 0.000 1.154 908 T CB 0.253 69.070 68.868 -0.085 0.000 1.007 908 T HN 0.927 nan 8.240 nan 0.000 0.488 909 Y N 3.078 123.437 120.300 0.099 0.000 2.479 909 Y HA 0.419 4.970 4.550 0.002 0.000 0.338 909 Y C 0.613 176.580 175.900 0.111 0.000 1.055 909 Y CA -1.777 56.386 58.100 0.106 0.000 1.023 909 Y CB 1.920 40.458 38.460 0.130 0.000 1.287 909 Y HN 0.408 nan 8.280 nan 0.000 0.447 910 L N 3.630 125.143 121.223 0.483 0.000 2.263 910 L HA -0.189 4.152 4.340 0.002 0.000 0.216 910 L C 0.367 177.357 176.870 0.200 0.000 1.111 910 L CA 1.880 56.892 54.840 0.287 0.000 0.773 910 L CB -0.293 41.903 42.059 0.229 0.000 0.906 910 L HN 0.769 nan 8.230 nan 0.000 0.439 911 N N -0.623 118.163 118.700 0.144 0.000 2.466 911 N HA -0.074 4.667 4.740 0.002 0.000 0.211 911 N C -0.376 174.910 175.510 -0.373 0.000 1.256 911 N CA -0.068 52.846 53.050 -0.227 0.000 0.840 911 N CB -0.039 38.066 38.487 -0.637 0.000 1.079 911 N HN 0.433 nan 8.380 nan 0.000 0.466 912 H N -0.103 118.985 119.070 0.031 0.000 2.528 912 H HA 0.110 4.667 4.556 0.002 0.000 0.256 912 H C 1.047 176.394 175.328 0.032 0.000 1.204 912 H CA -0.230 55.833 56.048 0.025 0.000 0.955 912 H CB 0.215 30.001 29.762 0.038 0.000 1.817 912 H HN 0.221 nan 8.280 nan 0.000 0.579 913 L N -2.212 119.050 121.223 0.064 0.000 2.558 913 L HA 0.224 4.565 4.340 0.002 0.000 0.225 913 L C 1.198 178.082 176.870 0.024 0.000 1.128 913 L CA 0.637 55.506 54.840 0.048 0.000 0.868 913 L CB -0.059 42.020 42.059 0.034 0.000 1.006 913 L HN 0.239 nan 8.230 nan 0.000 0.454 914 I N 1.426 121.993 120.570 -0.006 0.000 2.194 914 I HA -0.336 3.835 4.170 0.002 0.000 0.246 914 I C 3.336 179.475 176.117 0.037 0.000 1.093 914 I CA 1.983 63.278 61.300 -0.009 0.000 1.355 914 I CB -0.816 37.151 38.000 -0.055 0.000 1.046 914 I HN 0.601 nan 8.210 nan 0.000 0.413 915 Q N 0.828 120.675 119.800 0.078 0.000 2.096 915 Q HA -0.160 4.181 4.340 0.002 0.000 0.204 915 Q C 2.342 178.382 176.000 0.066 0.000 0.982 915 Q CA 1.943 57.798 55.803 0.088 0.000 0.850 915 Q CB -1.836 26.971 28.738 0.115 0.000 0.901 915 Q HN 0.661 nan 8.270 nan 0.000 0.422 916 G N 0.451 109.287 108.800 0.060 0.000 2.421 916 G HA2 -0.131 3.830 3.960 0.002 0.000 0.216 916 G HA3 -0.131 3.830 3.960 0.002 0.000 0.216 916 G C 1.714 176.637 174.900 0.038 0.000 1.171 916 G CA 1.051 46.180 45.100 0.047 0.000 0.775 916 G HN 0.513 nan 8.290 nan 0.000 0.543 917 L N -0.343 120.898 121.223 0.029 0.000 2.093 917 L HA -0.100 4.241 4.340 0.002 0.000 0.208 917 L C 3.096 179.981 176.870 0.024 0.000 1.085 917 L CA 1.131 55.983 54.840 0.021 0.000 0.755 917 L CB -0.485 41.580 42.059 0.009 0.000 0.904 917 L HN 0.271 nan 8.230 nan 0.000 0.435 918 Q N 0.072 119.891 119.800 0.032 0.000 2.030 918 Q HA -0.273 4.068 4.340 0.002 0.000 0.204 918 Q C 2.290 178.323 176.000 0.054 0.000 0.986 918 Q CA 1.833 57.660 55.803 0.040 0.000 0.843 918 Q CB -0.043 28.727 28.738 0.052 0.000 0.904 918 Q HN 0.285 nan 8.270 nan 0.000 0.420 919 K N 0.463 120.897 120.400 0.057 0.000 2.097 919 K HA -0.234 4.087 4.320 0.002 0.000 0.206 919 K C 1.936 178.568 176.600 0.053 0.000 1.049 919 K CA 1.471 57.795 56.287 0.061 0.000 0.933 919 K CB 0.023 32.556 32.500 0.055 0.000 0.717 919 K HN 0.200 nan 8.250 nan 0.000 0.442 920 E N -0.305 119.920 120.200 0.042 0.000 2.072 920 E HA -0.155 4.196 4.350 0.002 0.000 0.191 920 E C 1.701 178.324 176.600 0.037 0.000 0.985 920 E CA 0.977 57.398 56.400 0.035 0.000 0.801 920 E CB -0.065 29.651 29.700 0.027 0.000 0.750 920 E HN 0.375 nan 8.360 nan 0.000 0.452 921 A N 0.959 123.800 122.820 0.035 0.000 1.968 921 A HA -0.102 4.219 4.320 0.002 0.000 0.217 921 A C 2.013 179.634 177.584 0.061 0.000 1.169 921 A CA 1.151 53.206 52.037 0.031 0.000 0.638 921 A CB -0.215 18.790 19.000 0.007 0.000 0.812 921 A HN 0.106 nan 8.150 nan 0.000 0.446 922 K N -0.352 120.097 120.400 0.080 0.000 2.097 922 K HA -0.096 4.225 4.320 0.002 0.000 0.205 922 K C 1.895 178.578 176.600 0.139 0.000 1.050 922 K CA 1.091 57.460 56.287 0.137 0.000 0.938 922 K CB -0.096 32.496 32.500 0.153 0.000 0.718 922 K HN 0.434 nan 8.250 nan 0.000 0.442 923 E N 1.021 121.274 120.200 0.088 0.000 2.114 923 E HA -0.237 4.114 4.350 0.002 0.000 0.199 923 E C 1.709 178.339 176.600 0.050 0.000 1.008 923 E CA 1.524 57.957 56.400 0.055 0.000 0.810 923 E CB 0.029 29.752 29.700 0.037 0.000 0.739 923 E HN 0.274 nan 8.360 nan 0.000 0.456 924 K N -0.411 120.031 120.400 0.071 0.000 2.288 924 K HA -0.056 4.265 4.320 0.002 0.000 0.201 924 K C 0.783 177.453 176.600 0.116 0.000 1.048 924 K CA 0.098 56.427 56.287 0.070 0.000 0.956 924 K CB -0.019 32.520 32.500 0.065 0.000 0.746 924 K HN -0.047 nan 8.250 nan 0.000 0.461 925 F N 1.735 121.660 119.950 -0.042 0.000 2.410 925 F HA 0.117 4.645 4.527 0.002 0.000 0.348 925 F C 0.575 176.321 175.800 -0.091 0.000 1.106 925 F CA -0.587 57.376 58.000 -0.062 0.000 1.163 925 F CB 0.864 39.827 39.000 -0.061 0.000 1.129 925 F HN -0.248 nan 8.300 nan 0.000 0.516 926 K N 3.736 123.720 120.400 -0.693 0.000 2.358 926 K HA 0.258 4.579 4.320 0.002 0.000 0.200 926 K C 0.971 177.018 176.600 -0.921 0.000 1.030 926 K CA 0.139 56.055 56.287 -0.619 0.000 1.097 926 K CB 0.739 33.025 32.500 -0.356 0.000 0.862 926 K HN 0.790 nan 8.250 nan 0.000 0.534 927 G N 0.469 108.246 108.800 -1.705 0.000 2.695 927 G HA2 0.190 4.151 3.960 0.002 0.000 0.213 927 G HA3 0.190 4.151 3.960 0.002 0.000 0.213 927 G C -1.325 173.033 174.900 -0.902 0.000 1.406 927 G CA -0.735 43.627 45.100 -1.231 0.000 1.049 927 G HN 0.149 nan 8.290 nan 0.000 0.573 928 W N 0.081 121.250 121.300 -0.219 0.000 2.316 928 W HA 0.496 5.157 4.660 0.001 0.000 0.308 928 W C -0.453 176.055 176.519 -0.018 0.000 1.106 928 W CA -0.718 56.550 57.345 -0.129 0.000 1.262 928 W CB 1.643 31.057 29.460 -0.077 0.000 1.233 928 W HN 0.060 nan 8.180 nan 0.000 0.447 929 V N 4.255 124.120 119.914 -0.082 0.000 2.385 929 V HA 0.176 4.297 4.120 0.002 0.000 0.269 929 V C 0.674 176.577 176.094 -0.318 0.000 1.043 929 V CA -0.691 61.426 62.300 -0.306 0.000 0.906 929 V CB 0.458 31.773 31.823 -0.847 0.000 0.995 929 V HN 0.574 nan 8.190 nan 0.000 0.467 930 T N 2.274 116.767 114.554 -0.102 0.000 2.913 930 T HA 0.442 4.793 4.350 0.002 0.000 0.297 930 T C -0.182 174.537 174.700 0.033 0.000 1.029 930 T CA -0.558 61.524 62.100 -0.030 0.000 1.104 930 T CB 0.779 69.640 68.868 -0.012 0.000 0.964 930 T HN 0.619 nan 8.240 nan 0.000 0.532 931 C N 2.361 121.720 119.300 0.099 0.000 2.561 931 C HA 0.742 5.203 4.460 0.002 0.000 0.319 931 C C 0.760 175.820 174.990 0.117 0.000 1.198 931 C CA -0.915 58.199 59.018 0.161 0.000 1.665 931 C CB 1.509 29.401 27.740 0.254 0.000 2.258 931 C HN 1.080 nan 8.230 nan 0.000 0.493 932 S N 2.424 118.199 115.700 0.126 0.000 2.505 932 S HA 0.589 5.060 4.470 0.002 0.000 0.276 932 S C 0.089 174.788 174.600 0.165 0.000 1.274 932 S CA -0.071 58.197 58.200 0.112 0.000 1.053 932 S CB 0.091 63.349 63.200 0.097 0.000 0.919 932 S HN 1.031 nan 8.310 nan 0.000 0.490 933 S N 3.239 119.014 115.700 0.124 0.000 2.732 933 S HA 0.841 5.312 4.470 0.002 0.000 0.293 933 S C -0.154 174.487 174.600 0.069 0.000 1.159 933 S CA -0.548 57.745 58.200 0.155 0.000 0.847 933 S CB 1.118 64.398 63.200 0.133 0.000 1.169 933 S HN 0.926 nan 8.310 nan 0.000 0.501 934 T N -2.744 111.836 114.554 0.043 0.000 2.919 934 T HA 0.657 5.008 4.350 0.002 0.000 0.282 934 T C -0.383 174.316 174.700 -0.001 0.000 1.020 934 T CA 0.058 62.160 62.100 0.003 0.000 0.994 934 T CB 0.425 69.276 68.868 -0.030 0.000 1.180 934 T HN 0.812 nan 8.240 nan 0.000 0.566 935 D N 0.700 121.093 120.400 -0.010 0.000 2.772 935 D HA -0.204 4.437 4.640 0.002 0.000 0.233 935 D C 0.276 176.569 176.300 -0.013 0.000 1.143 935 D CA 1.277 55.270 54.000 -0.013 0.000 0.700 935 D CB -1.605 39.186 40.800 -0.015 0.000 1.076 935 D HN 0.816 nan 8.370 nan 0.000 0.430 936 N N -0.598 118.096 118.700 -0.011 0.000 2.754 936 N HA -0.201 4.540 4.740 0.002 0.000 0.248 936 N C -0.829 174.670 175.510 -0.018 0.000 1.093 936 N CA 1.538 54.580 53.050 -0.014 0.000 0.699 936 N CB -1.299 37.178 38.487 -0.018 0.000 1.016 936 N HN 0.694 nan 8.380 nan 0.000 0.552 937 T N -2.525 112.021 114.554 -0.013 0.000 2.885 937 T HA 0.580 4.931 4.350 0.002 0.000 0.285 937 T C -0.532 174.159 174.700 -0.016 0.000 1.019 937 T CA -0.896 61.192 62.100 -0.019 0.000 1.010 937 T CB 2.263 71.121 68.868 -0.016 0.000 1.022 937 T HN -0.070 nan 8.240 nan 0.000 0.466 938 D N 1.906 122.286 120.400 -0.033 0.000 2.317 938 D HA 0.539 5.180 4.640 0.002 0.000 0.234 938 D C -0.625 175.652 176.300 -0.039 0.000 1.112 938 D CA -0.304 53.673 54.000 -0.038 0.000 0.840 938 D CB 1.473 42.236 40.800 -0.063 0.000 1.078 938 D HN 0.444 nan 8.370 nan 0.000 0.486 939 L N 1.823 123.045 121.223 -0.002 0.000 2.333 939 L HA 0.848 5.189 4.340 0.002 0.000 0.269 939 L C -1.159 175.754 176.870 0.071 0.000 1.010 939 L CA -0.563 54.304 54.840 0.044 0.000 0.818 939 L CB 1.782 43.887 42.059 0.077 0.000 1.306 939 L HN 0.469 nan 8.230 nan 0.000 0.430 940 A N 2.741 125.648 122.820 0.145 0.000 2.594 940 A HA 0.680 5.001 4.320 0.002 0.000 0.296 940 A C -1.450 176.307 177.584 0.289 0.000 1.061 940 A CA -0.484 51.619 52.037 0.111 0.000 0.689 940 A CB 0.723 19.659 19.000 -0.107 0.000 1.280 940 A HN 0.750 nan 8.150 nan 0.000 0.406 941 F N 0.008 120.011 119.950 0.088 0.000 2.613 941 F HA 0.941 5.469 4.527 0.002 0.000 0.342 941 F C -0.256 175.560 175.800 0.027 0.000 1.066 941 F CA -0.991 56.875 58.000 -0.223 0.000 1.002 941 F CB 1.644 39.985 39.000 -1.099 0.000 1.319 941 F HN 0.664 nan 8.300 nan 0.000 0.495 942 K N 1.466 121.835 120.400 -0.052 0.000 2.543 942 K HA 0.270 4.591 4.320 0.002 0.000 0.255 942 K C -1.777 174.697 176.600 -0.210 0.000 0.934 942 K CA -0.804 55.265 56.287 -0.363 0.000 0.810 942 K CB 2.374 34.252 32.500 -1.036 0.000 1.315 942 K HN 0.871 nan 8.250 nan 0.000 0.433 943 K N 3.403 123.701 120.400 -0.170 0.000 2.297 943 K HA 0.194 4.515 4.320 0.002 0.000 0.286 943 K C -0.580 175.894 176.600 -0.210 0.000 1.053 943 K CA -0.521 55.684 56.287 -0.138 0.000 0.940 943 K CB 0.855 33.306 32.500 -0.080 0.000 1.019 943 K HN 0.353 nan 8.250 nan 0.000 0.475 944 V N 2.815 122.624 119.914 -0.175 0.000 2.607 944 V HA 0.234 4.355 4.120 0.002 0.000 0.289 944 V C 1.025 177.045 176.094 -0.124 0.000 1.053 944 V CA -0.849 61.352 62.300 -0.165 0.000 0.996 944 V CB 1.415 33.158 31.823 -0.133 0.000 0.995 944 V HN 0.934 nan 8.190 nan 0.000 0.476 945 G N 1.397 110.125 108.800 -0.119 0.000 3.101 945 G HA2 0.223 4.184 3.960 0.002 0.000 0.272 945 G HA3 0.223 4.184 3.960 0.002 0.000 0.272 945 G C 0.154 175.012 174.900 -0.071 0.000 0.801 945 G CA -0.032 45.014 45.100 -0.090 0.000 1.978 945 G HN 0.825 nan 8.290 nan 0.000 0.591 946 D N 0.929 121.289 120.400 -0.066 0.000 2.473 946 D HA 0.144 4.785 4.640 0.002 0.000 0.242 946 D C 2.001 178.273 176.300 -0.047 0.000 1.106 946 D CA 1.029 54.994 54.000 -0.058 0.000 0.854 946 D CB 0.215 40.976 40.800 -0.066 0.000 1.192 946 D HN 0.475 nan 8.370 nan 0.000 0.503 947 G N 1.117 109.890 108.800 -0.045 0.000 2.148 947 G HA2 -0.261 3.700 3.960 0.002 0.000 0.254 947 G HA3 -0.261 3.700 3.960 0.002 0.000 0.254 947 G C 0.161 175.036 174.900 -0.042 0.000 0.981 947 G CA 0.293 45.371 45.100 -0.038 0.000 0.670 947 G HN 0.398 nan 8.290 nan 0.000 0.528 948 N N 0.025 118.694 118.700 -0.052 0.000 2.461 948 N HA 0.506 5.247 4.740 0.002 0.000 0.284 948 N C -1.296 174.169 175.510 -0.076 0.000 1.049 948 N CA -1.739 51.273 53.050 -0.063 0.000 0.889 948 N CB 2.025 40.473 38.487 -0.066 0.000 1.365 948 N HN -0.114 nan 8.380 nan 0.000 0.499 949 P HA -0.032 nan 4.420 nan 0.000 0.218 949 P C 0.171 177.407 177.300 -0.107 0.000 1.146 949 P CA 0.871 63.926 63.100 -0.075 0.000 0.813 949 P CB 0.307 31.973 31.700 -0.058 0.000 0.778 950 L N 0.319 121.453 121.223 -0.149 0.000 2.534 950 L HA 0.008 4.348 4.340 0.002 0.000 0.271 950 L C 0.961 177.757 176.870 -0.123 0.000 1.178 950 L CA 0.046 54.774 54.840 -0.186 0.000 0.907 950 L CB -0.044 41.866 42.059 -0.248 0.000 1.164 950 L HN 0.001 nan 8.230 nan 0.000 0.482 951 K N 2.717 123.049 120.400 -0.113 0.000 2.180 951 K HA 0.340 4.661 4.320 0.002 0.000 0.251 951 K C -0.484 176.010 176.600 -0.177 0.000 1.014 951 K CA -0.707 55.449 56.287 -0.219 0.000 0.913 951 K CB 0.790 32.999 32.500 -0.484 0.000 1.008 951 K HN 0.243 nan 8.250 nan 0.000 0.490 952 L N 1.184 122.287 121.223 -0.200 0.000 2.322 952 L HA 0.458 4.799 4.340 0.002 0.000 0.279 952 L C -1.721 175.178 176.870 0.047 0.000 1.036 952 L CA -0.064 54.782 54.840 0.010 0.000 0.807 952 L CB 0.675 42.721 42.059 -0.023 0.000 1.226 952 L HN 0.489 nan 8.230 nan 0.000 0.433 953 W N 3.994 125.507 121.300 0.355 0.000 2.864 953 W HA 0.656 5.317 4.660 0.002 0.000 0.343 953 W C -0.731 175.860 176.519 0.121 0.000 1.109 953 W CA -0.656 56.885 57.345 0.326 0.000 1.192 953 W CB 1.544 31.153 29.460 0.248 0.000 1.426 953 W HN 0.381 nan 8.180 nan 0.000 0.529 954 K N 1.626 122.122 120.400 0.160 0.000 2.471 954 K HA 0.831 5.152 4.320 0.002 0.000 0.252 954 K C -1.230 175.295 176.600 -0.124 0.000 0.938 954 K CA -0.530 55.632 56.287 -0.209 0.000 0.796 954 K CB 1.403 33.372 32.500 -0.884 0.000 1.161 954 K HN 0.562 nan 8.250 nan 0.000 0.425 955 A N 2.281 125.038 122.820 -0.105 0.000 2.401 955 A HA 0.763 5.084 4.320 0.002 0.000 0.310 955 A C -1.193 176.344 177.584 -0.078 0.000 1.075 955 A CA -0.657 51.337 52.037 -0.072 0.000 0.746 955 A CB 2.058 21.027 19.000 -0.052 0.000 1.277 955 A HN 0.550 nan 8.150 nan 0.000 0.425 956 S N -0.511 115.145 115.700 -0.073 0.000 2.540 956 S HA 0.740 5.211 4.470 0.002 0.000 0.275 956 S C -0.796 173.767 174.600 -0.060 0.000 1.123 956 S CA -0.170 57.988 58.200 -0.071 0.000 0.907 956 S CB 1.715 64.861 63.200 -0.090 0.000 1.081 956 S HN 1.849 nan 8.310 nan 0.000 0.476 957 V N 0.692 120.568 119.914 -0.062 0.000 3.159 957 V HA 0.749 4.870 4.120 0.002 0.000 0.308 957 V C -0.767 175.284 176.094 -0.071 0.000 1.190 957 V CA -1.010 61.252 62.300 -0.063 0.000 1.037 957 V CB 1.840 33.623 31.823 -0.066 0.000 1.060 957 V HN 0.875 nan 8.190 nan 0.000 0.437 958 E N 0.848 121.007 120.200 -0.069 0.000 2.216 958 E HA 0.653 5.004 4.350 0.002 0.000 0.279 958 E C -1.353 175.190 176.600 -0.094 0.000 0.997 958 E CA -0.672 55.681 56.400 -0.079 0.000 0.817 958 E CB 1.987 31.648 29.700 -0.065 0.000 1.096 958 E HN 1.009 nan 8.360 nan 0.000 0.393 959 V N 4.082 123.916 119.914 -0.133 0.000 2.709 959 V HA 0.253 4.374 4.120 0.002 0.000 0.308 959 V C -0.719 175.227 176.094 -0.248 0.000 1.062 959 V CA -0.649 61.542 62.300 -0.182 0.000 0.901 959 V CB 1.936 33.622 31.823 -0.229 0.000 1.003 959 V HN 0.785 nan 8.190 nan 0.000 0.425 960 E N 5.338 125.402 120.200 -0.227 0.000 2.467 960 E HA 0.528 4.879 4.350 0.002 0.000 0.321 960 E C 0.054 176.449 176.600 -0.342 0.000 1.388 960 E CA 0.514 56.792 56.400 -0.203 0.000 1.508 960 E CB 0.477 30.131 29.700 -0.078 0.000 1.250 960 E HN 0.926 nan 8.360 nan 0.000 0.500 961 A N 1.815 124.377 122.820 -0.431 0.000 2.549 961 A HA 0.480 4.801 4.320 0.002 0.000 0.291 961 A C -2.940 174.451 177.584 -0.322 0.000 1.034 961 A CA -1.291 50.491 52.037 -0.425 0.000 0.655 961 A CB 1.132 19.668 19.000 -0.774 0.000 1.299 961 A HN -0.003 nan 8.150 nan 0.000 0.427 962 P HA 0.263 nan 4.420 nan 0.000 0.269 962 P C -1.973 175.237 177.300 -0.150 0.000 1.215 962 P CA -0.856 62.160 63.100 -0.141 0.000 0.780 962 P CB 0.229 31.876 31.700 -0.087 0.000 0.898 963 P HA -0.285 nan 4.420 nan 0.000 0.213 963 P C 1.711 178.961 177.300 -0.083 0.000 1.176 963 P CA 2.348 65.390 63.100 -0.096 0.000 0.919 963 P CB -0.460 31.206 31.700 -0.056 0.000 0.791 964 S N -1.207 114.462 115.700 -0.052 0.000 2.400 964 S HA -0.148 4.323 4.470 0.002 0.000 0.232 964 S C 1.989 176.562 174.600 -0.045 0.000 1.025 964 S CA 1.691 59.870 58.200 -0.035 0.000 0.993 964 S CB -1.611 61.583 63.200 -0.010 0.000 0.808 964 S HN -0.052 nan 8.310 nan 0.000 0.478 965 V N 1.361 121.247 119.914 -0.048 0.000 2.453 965 V HA -0.078 4.043 4.120 0.002 0.000 0.247 965 V C 2.652 178.766 176.094 0.033 0.000 1.048 965 V CA 1.527 63.826 62.300 -0.001 0.000 1.049 965 V CB -0.536 31.291 31.823 0.006 0.000 0.672 965 V HN 0.503 nan 8.190 nan 0.000 0.457 966 V N -0.441 119.414 119.914 -0.099 0.000 2.515 966 V HA -0.234 3.887 4.120 0.002 0.000 0.250 966 V C 2.253 178.277 176.094 -0.117 0.000 1.058 966 V CA 1.619 63.859 62.300 -0.099 0.000 1.064 966 V CB -0.465 31.217 31.823 -0.236 0.000 0.675 966 V HN 0.444 nan 8.190 nan 0.000 0.461 967 L N 0.571 121.716 121.223 -0.129 0.000 1.976 967 L HA -0.251 4.090 4.340 0.002 0.000 0.209 967 L C 2.522 179.262 176.870 -0.217 0.000 1.071 967 L CA 2.676 57.408 54.840 -0.180 0.000 0.746 967 L CB -0.575 41.406 42.059 -0.130 0.000 0.890 967 L HN 0.512 nan 8.230 nan 0.000 0.432 968 N N -0.034 118.572 118.700 -0.157 0.000 2.094 968 N HA -0.301 4.440 4.740 0.002 0.000 0.191 968 N C 1.907 177.328 175.510 -0.147 0.000 1.023 968 N CA 1.655 54.604 53.050 -0.168 0.000 0.857 968 N CB -0.119 38.312 38.487 -0.094 0.000 1.013 968 N HN 0.091 nan 8.380 nan 0.000 0.426 969 R N 0.297 120.757 120.500 -0.066 0.000 2.094 969 R HA -0.048 4.293 4.340 0.002 0.000 0.239 969 R C 1.954 178.247 176.300 -0.012 0.000 1.137 969 R CA 1.798 57.873 56.100 -0.043 0.000 0.943 969 R CB -1.049 29.291 30.300 0.068 0.000 0.850 969 R HN 0.193 nan 8.270 nan 0.000 0.433 970 V N 0.721 120.533 119.914 -0.170 0.000 2.343 970 V HA -0.197 3.924 4.120 0.002 0.000 0.247 970 V C 2.417 178.372 176.094 -0.231 0.000 1.051 970 V CA 1.795 63.955 62.300 -0.233 0.000 1.036 970 V CB -0.531 30.881 31.823 -0.686 0.000 0.654 970 V HN 0.347 nan 8.190 nan 0.000 0.451 971 L N -0.638 120.370 121.223 -0.358 0.000 2.109 971 L HA -0.009 4.332 4.340 0.002 0.000 0.207 971 L C 2.192 178.793 176.870 -0.449 0.000 1.086 971 L CA 1.576 56.127 54.840 -0.482 0.000 0.760 971 L CB -0.147 41.552 42.059 -0.601 0.000 0.910 971 L HN 0.289 nan 8.230 nan 0.000 0.437 972 R N -0.700 119.605 120.500 -0.325 0.000 2.531 972 R HA 0.224 4.565 4.340 0.002 0.000 0.316 972 R C -0.060 176.129 176.300 -0.185 0.000 0.955 972 R CA 0.092 56.062 56.100 -0.216 0.000 1.120 972 R CB 0.627 30.836 30.300 -0.153 0.000 1.361 972 R HN 0.337 nan 8.270 nan 0.000 0.534 973 E N 0.065 120.071 120.200 -0.323 0.000 3.521 973 E HA 0.173 4.524 4.350 0.002 0.000 0.183 973 E C 0.777 176.834 176.600 -0.905 0.000 0.981 973 E CA -0.109 55.985 56.400 -0.510 0.000 1.349 973 E CB 1.002 30.489 29.700 -0.355 0.000 1.102 973 E HN -0.034 nan 8.360 nan 0.000 0.449 974 R N 0.702 120.489 120.500 -1.188 0.000 2.193 974 R HA -0.149 4.192 4.340 0.002 0.000 0.229 974 R C 1.927 177.223 176.300 -1.672 0.000 1.110 974 R CA 1.853 56.649 56.100 -2.172 0.000 0.988 974 R CB -0.156 28.492 30.300 -2.753 0.000 0.871 974 R HN 0.382 nan 8.270 nan 0.000 0.458 975 H N -1.769 116.822 119.070 -0.798 0.000 2.491 975 H HA -0.053 4.504 4.556 0.002 0.000 0.290 975 H C 1.471 176.633 175.328 -0.276 0.000 1.050 975 H CA 0.695 56.566 56.048 -0.296 0.000 1.309 975 H CB -0.075 29.653 29.762 -0.057 0.000 1.392 975 H HN 0.108 nan 8.280 nan 0.000 0.554 976 L N 0.617 121.390 121.223 -0.750 0.000 2.291 976 L HA -0.052 4.288 4.340 0.002 0.000 0.214 976 L C 1.034 177.797 176.870 -0.179 0.000 1.120 976 L CA 0.831 55.444 54.840 -0.378 0.000 0.799 976 L CB -0.824 40.993 42.059 -0.404 0.000 0.925 976 L HN 0.804 nan 8.230 nan 0.000 0.446 977 W N -2.468 118.647 121.300 -0.307 0.000 2.252 977 W HA 0.430 5.091 4.660 0.002 0.000 0.338 977 W C -0.605 175.802 176.519 -0.188 0.000 0.914 977 W CA -0.562 56.643 57.345 -0.233 0.000 1.754 977 W CB 0.200 29.507 29.460 -0.255 0.000 1.135 977 W HN 0.062 nan 8.180 nan 0.000 0.531 978 D N 1.488 121.724 120.400 -0.274 0.000 2.470 978 D HA 0.124 4.765 4.640 0.002 0.000 0.233 978 D C 0.537 176.799 176.300 -0.064 0.000 1.372 978 D CA -0.120 53.766 54.000 -0.189 0.000 0.994 978 D CB 1.489 41.984 40.800 -0.509 0.000 1.377 978 D HN -0.040 nan 8.370 nan 0.000 0.586 979 E N 1.342 121.551 120.200 0.016 0.000 2.204 979 E HA -0.119 4.232 4.350 0.002 0.000 0.195 979 E C 0.329 176.981 176.600 0.088 0.000 0.990 979 E CA 0.824 57.255 56.400 0.052 0.000 0.821 979 E CB 0.405 30.136 29.700 0.052 0.000 0.750 979 E HN 0.428 nan 8.360 nan 0.000 0.477 980 D N -0.386 120.077 120.400 0.104 0.000 2.339 980 D HA -0.032 4.609 4.640 0.002 0.000 0.217 980 D C -0.221 176.201 176.300 0.204 0.000 1.050 980 D CA 0.009 54.096 54.000 0.144 0.000 0.856 980 D CB 0.041 40.932 40.800 0.151 0.000 0.922 980 D HN 0.050 nan 8.370 nan 0.000 0.518 981 F N 1.833 121.777 119.950 -0.011 0.000 2.494 981 F HA 0.076 4.604 4.527 0.002 0.000 0.351 981 F C 0.847 176.785 175.800 0.229 0.000 1.205 981 F CA -0.193 57.801 58.000 -0.010 0.000 1.125 981 F CB 0.367 39.169 39.000 -0.330 0.000 1.268 981 F HN -0.333 nan 8.300 nan 0.000 0.593 982 V N 4.359 124.308 119.914 0.057 0.000 2.788 982 V HA 0.114 4.234 4.120 0.002 0.000 0.241 982 V C 0.437 176.487 176.094 -0.074 0.000 1.083 982 V CA 0.738 63.077 62.300 0.065 0.000 1.103 982 V CB -0.230 31.622 31.823 0.048 0.000 0.800 982 V HN 0.601 nan 8.190 nan 0.000 0.476 983 Q N -0.938 118.823 119.800 -0.065 0.000 2.413 983 Q HA 0.583 4.924 4.340 0.002 0.000 0.276 983 Q C -1.492 174.481 176.000 -0.045 0.000 1.099 983 Q CA -0.662 54.979 55.803 -0.271 0.000 0.814 983 Q CB 2.833 31.471 28.738 -0.167 0.000 1.379 983 Q HN 0.512 nan 8.270 nan 0.000 0.436 984 W N -0.225 120.903 121.300 -0.288 0.000 3.064 984 W HA 0.586 5.247 4.660 0.002 0.000 0.328 984 W C -2.076 174.302 176.519 -0.235 0.000 1.210 984 W CA -1.008 56.180 57.345 -0.262 0.000 1.178 984 W CB 0.585 29.885 29.460 -0.267 0.000 1.416 984 W HN 0.674 nan 8.180 nan 0.000 0.568 985 K N -0.217 120.135 120.400 -0.079 0.000 2.622 985 K HA 0.536 4.857 4.320 0.002 0.000 0.273 985 K C -1.735 174.794 176.600 -0.120 0.000 0.957 985 K CA -1.127 55.123 56.287 -0.060 0.000 0.861 985 K CB 1.455 33.899 32.500 -0.094 0.000 1.405 985 K HN 0.514 nan 8.250 nan 0.000 0.406 986 V N 3.165 123.152 119.914 0.122 0.000 2.485 986 V HA -0.048 4.073 4.120 0.002 0.000 0.287 986 V C 1.345 177.490 176.094 0.086 0.000 1.022 986 V CA -0.127 62.312 62.300 0.232 0.000 1.067 986 V CB 0.899 32.886 31.823 0.272 0.000 0.967 986 V HN 0.724 nan 8.190 nan 0.000 0.479 987 V N 3.610 123.558 119.914 0.056 0.000 2.591 987 V HA 0.046 4.167 4.120 0.002 0.000 0.249 987 V C 0.807 176.836 176.094 -0.108 0.000 1.053 987 V CA 1.435 63.690 62.300 -0.075 0.000 1.068 987 V CB -0.330 31.425 31.823 -0.114 0.000 0.689 987 V HN 1.016 nan 8.190 nan 0.000 0.462 988 E N -1.392 118.830 120.200 0.036 0.000 2.400 988 E HA 0.291 4.642 4.350 0.002 0.000 0.285 988 E C -1.468 175.221 176.600 0.148 0.000 1.005 988 E CA -0.418 56.031 56.400 0.081 0.000 0.816 988 E CB 1.914 31.697 29.700 0.138 0.000 1.220 988 E HN 0.135 nan 8.360 nan 0.000 0.426 989 T N 4.353 118.987 114.554 0.134 0.000 2.771 989 T HA 0.367 4.718 4.350 0.002 0.000 0.281 989 T C 0.750 175.513 174.700 0.105 0.000 0.982 989 T CA -0.421 61.763 62.100 0.140 0.000 0.978 989 T CB 0.886 69.836 68.868 0.136 0.000 0.930 989 T HN 0.454 nan 8.240 nan 0.000 0.447 990 L N 1.947 123.220 121.223 0.085 0.000 2.575 990 L HA 0.308 4.649 4.340 0.002 0.000 0.228 990 L C 0.435 177.312 176.870 0.013 0.000 1.075 990 L CA 0.118 54.988 54.840 0.050 0.000 0.867 990 L CB 0.243 42.328 42.059 0.044 0.000 1.097 990 L HN 0.770 nan 8.230 nan 0.000 0.485 991 D N -4.224 116.173 120.400 -0.006 0.000 3.024 991 D HA 0.104 4.745 4.640 0.002 0.000 0.354 991 D C 0.680 176.965 176.300 -0.026 0.000 1.431 991 D CA -0.104 53.884 54.000 -0.020 0.000 0.842 991 D CB 0.527 41.296 40.800 -0.051 0.000 1.437 991 D HN -0.281 nan 8.370 nan 0.000 0.507 992 R N -0.538 119.947 120.500 -0.026 0.000 2.328 992 R HA 0.045 4.386 4.340 0.002 0.000 0.207 992 R C 1.433 177.711 176.300 -0.038 0.000 1.056 992 R CA 1.982 58.097 56.100 0.025 0.000 1.016 992 R CB -1.065 29.254 30.300 0.031 0.000 0.872 992 R HN 0.544 nan 8.270 nan 0.000 0.471 993 Q N -1.151 118.440 119.800 -0.350 0.000 2.081 993 Q HA 0.098 4.439 4.340 0.002 0.000 0.220 993 Q C -0.210 174.873 176.000 -1.529 0.000 0.775 993 Q CA 0.665 55.839 55.803 -1.049 0.000 0.983 993 Q CB 1.542 29.863 28.738 -0.695 0.000 1.188 993 Q HN 0.541 nan 8.270 nan 0.000 0.458 994 T N -0.664 113.437 114.554 -0.756 0.000 2.912 994 T HA 0.582 4.933 4.350 0.002 0.000 0.299 994 T C -1.016 173.635 174.700 -0.081 0.000 1.052 994 T CA -0.454 61.370 62.100 -0.460 0.000 0.996 994 T CB 2.628 71.356 68.868 -0.233 0.000 1.070 994 T HN 0.234 nan 8.240 nan 0.000 0.465 995 E N 3.052 123.329 120.200 0.128 0.000 2.445 995 E HA 0.591 4.942 4.350 0.002 0.000 0.279 995 E C -1.470 175.300 176.600 0.284 0.000 1.018 995 E CA -1.247 55.303 56.400 0.252 0.000 0.816 995 E CB 1.660 31.592 29.700 0.387 0.000 1.356 995 E HN 0.614 nan 8.360 nan 0.000 0.462 996 I N 1.668 122.409 120.570 0.285 0.000 2.404 996 I HA 0.441 4.612 4.170 0.002 0.000 0.293 996 I C -1.349 174.983 176.117 0.359 0.000 0.992 996 I CA -0.945 60.534 61.300 0.298 0.000 1.149 996 I CB 1.340 39.499 38.000 0.265 0.000 1.315 996 I HN 0.580 nan 8.210 nan 0.000 0.446 997 Y N 5.695 126.128 120.300 0.221 0.000 2.504 997 Y HA 0.385 4.935 4.550 0.002 0.000 0.344 997 Y C -0.874 175.185 175.900 0.266 0.000 1.023 997 Y CA -0.597 57.657 58.100 0.256 0.000 1.020 997 Y CB 1.947 40.591 38.460 0.308 0.000 1.282 997 Y HN 0.579 nan 8.280 nan 0.000 0.454 998 Q N 5.318 125.070 119.800 -0.080 0.000 2.375 998 Q HA 0.632 4.973 4.340 0.002 0.000 0.271 998 Q C -2.061 173.944 176.000 0.008 0.000 1.074 998 Q CA -0.719 55.076 55.803 -0.014 0.000 0.808 998 Q CB 2.467 31.195 28.738 -0.018 0.000 1.327 998 Q HN 0.678 nan 8.270 nan 0.000 0.441 999 Y N -0.780 119.611 120.300 0.152 0.000 2.656 999 Y HA 0.752 5.303 4.550 0.001 0.000 0.334 999 Y C -1.995 174.072 175.900 0.279 0.000 1.179 999 Y CA -1.150 57.072 58.100 0.204 0.000 1.050 999 Y CB 1.010 39.705 38.460 0.392 0.000 1.308 999 Y HN 0.298 nan 8.280 nan 0.000 0.456 1000 V N 2.997 123.169 119.914 0.430 0.000 2.638 1000 V HA 0.525 4.646 4.120 0.002 0.000 0.306 1000 V C -0.740 175.591 176.094 0.394 0.000 1.052 1000 V CA -0.837 61.670 62.300 0.344 0.000 0.885 1000 V CB 1.800 33.727 31.823 0.172 0.000 0.999 1000 V HN 0.732 nan 8.190 nan 0.000 0.424 1001 L N 3.888 125.371 121.223 0.433 0.000 2.313 1001 L HA 0.534 4.874 4.340 0.002 0.000 0.283 1001 L C 0.136 177.171 176.870 0.275 0.000 1.013 1001 L CA -0.509 54.547 54.840 0.359 0.000 0.816 1001 L CB 1.597 43.897 42.059 0.401 0.000 1.236 1001 L HN 0.624 nan 8.230 nan 0.000 0.419 1002 N N 0.960 119.785 118.700 0.209 0.000 2.492 1002 N HA 0.167 4.908 4.740 0.002 0.000 0.260 1002 N C -0.531 175.100 175.510 0.201 0.000 1.215 1002 N CA -0.034 53.122 53.050 0.176 0.000 0.923 1002 N CB 0.777 39.344 38.487 0.133 0.000 1.092 1002 N HN 0.555 nan 8.380 nan 0.000 0.448 1003 S N 0.889 116.712 115.700 0.205 0.000 2.713 1003 S HA 0.598 5.069 4.470 0.002 0.000 0.283 1003 S C 0.699 175.428 174.600 0.215 0.000 1.161 1003 S CA -0.946 57.400 58.200 0.244 0.000 0.999 1003 S CB 1.169 64.539 63.200 0.285 0.000 1.039 1003 S HN 0.551 nan 8.310 nan 0.000 0.548 1004 M N 0.393 120.140 119.600 0.244 0.000 2.207 1004 M HA 0.657 5.137 4.480 0.002 0.000 0.311 1004 M C 1.089 177.474 176.300 0.142 0.000 1.127 1004 M CA -0.017 55.395 55.300 0.186 0.000 1.181 1004 M CB -1.886 30.832 32.600 0.197 0.000 1.409 1004 M HN 1.995 nan 8.290 nan 0.000 0.461 1005 A N 0.770 123.627 122.820 0.062 0.000 5.584 1005 A HA -0.124 4.197 4.320 0.002 0.000 0.303 1005 A C -0.846 176.699 177.584 -0.066 0.000 1.923 1005 A CA 1.162 53.187 52.037 -0.022 0.000 0.717 1005 A CB -2.726 16.233 19.000 -0.069 0.000 1.281 1005 A HN 1.728 nan 8.150 nan 0.000 0.379 1006 P HA 0.302 nan 4.420 nan 0.000 0.254 1006 P C -0.243 176.997 177.300 -0.100 0.000 1.620 1006 P CA 0.273 63.296 63.100 -0.128 0.000 1.050 1006 P CB -0.461 31.157 31.700 -0.137 0.000 1.539 1007 H N 1.318 120.416 119.070 0.048 0.000 2.511 1007 H HA 0.329 4.886 4.556 0.002 0.000 0.346 1007 H C -1.893 173.452 175.328 0.029 0.000 1.128 1007 H CA -1.910 54.158 56.048 0.032 0.000 1.342 1007 H CB 0.398 30.213 29.762 0.088 0.000 1.470 1007 H HN 0.080 nan 8.280 nan 0.000 0.546 1008 P HA -0.011 nan 4.420 nan 0.000 0.272 1008 P C -0.546 176.812 177.300 0.097 0.000 1.223 1008 P CA -0.501 62.645 63.100 0.076 0.000 0.784 1008 P CB 0.686 32.398 31.700 0.021 0.000 0.923 1009 S N 2.742 118.500 115.700 0.097 0.000 2.573 1009 S HA 0.195 4.666 4.470 0.002 0.000 0.277 1009 S C 0.225 174.897 174.600 0.120 0.000 1.346 1009 S CA -0.500 57.778 58.200 0.131 0.000 1.034 1009 S CB 0.235 63.505 63.200 0.117 0.000 0.879 1009 S HN 0.211 nan 8.310 nan 0.000 0.528 1010 R N 1.505 122.126 120.500 0.201 0.000 2.474 1010 R HA 0.465 4.806 4.340 0.002 0.000 0.295 1010 R C -1.014 175.399 176.300 0.189 0.000 0.980 1010 R CA -0.646 55.543 56.100 0.149 0.000 0.934 1010 R CB 0.923 31.364 30.300 0.235 0.000 1.101 1010 R HN 0.749 nan 8.270 nan 0.000 0.469 1011 D N 1.734 122.115 120.400 -0.031 0.000 2.256 1011 D HA 0.338 4.979 4.640 0.002 0.000 0.240 1011 D C -1.170 175.001 176.300 -0.215 0.000 1.062 1011 D CA -0.392 53.601 54.000 -0.012 0.000 0.832 1011 D CB 0.546 41.324 40.800 -0.037 0.000 1.135 1011 D HN 0.180 nan 8.370 nan 0.000 0.484 1012 F N 2.770 122.567 119.950 -0.256 0.000 2.445 1012 F HA 0.315 4.843 4.527 0.001 0.000 0.348 1012 F C -0.125 175.523 175.800 -0.254 0.000 1.125 1012 F CA -0.953 56.844 58.000 -0.338 0.000 0.983 1012 F CB 1.759 40.268 39.000 -0.818 0.000 1.198 1012 F HN -0.014 nan 8.300 nan 0.000 0.436 1013 V N 4.905 124.845 119.914 0.044 0.000 2.318 1013 V HA 0.452 4.573 4.120 0.002 0.000 0.271 1013 V C -0.471 175.732 176.094 0.182 0.000 1.030 1013 V CA -0.687 61.679 62.300 0.109 0.000 0.844 1013 V CB 1.447 33.323 31.823 0.088 0.000 1.015 1013 V HN 0.501 nan 8.190 nan 0.000 0.460 1014 V N 6.816 126.892 119.914 0.271 0.000 2.540 1014 V HA 0.513 4.634 4.120 0.002 0.000 0.302 1014 V C -0.459 175.816 176.094 0.302 0.000 1.035 1014 V CA -0.829 61.654 62.300 0.306 0.000 0.873 1014 V CB 2.029 34.094 31.823 0.403 0.000 0.992 1014 V HN 0.765 nan 8.190 nan 0.000 0.428 1015 L N 8.208 129.576 121.223 0.242 0.000 2.410 1015 L HA 0.570 4.910 4.340 0.002 0.000 0.273 1015 L C 0.052 177.066 176.870 0.240 0.000 1.144 1015 L CA 0.524 55.497 54.840 0.221 0.000 0.863 1015 L CB 0.398 42.555 42.059 0.163 0.000 1.140 1015 L HN 0.784 nan 8.230 nan 0.000 0.463 1016 R N 2.387 123.047 120.500 0.266 0.000 2.686 1016 R HA 0.806 5.147 4.340 0.002 0.000 0.283 1016 R C -0.825 175.647 176.300 0.285 0.000 0.978 1016 R CA -0.819 55.457 56.100 0.293 0.000 0.897 1016 R CB 1.685 32.179 30.300 0.324 0.000 1.192 1016 R HN 0.552 nan 8.270 nan 0.000 0.457 1017 T N 1.368 116.066 114.554 0.239 0.000 2.909 1017 T HA 0.754 5.105 4.350 0.002 0.000 0.299 1017 T C -1.850 172.964 174.700 0.190 0.000 1.073 1017 T CA -0.748 61.358 62.100 0.010 0.000 0.999 1017 T CB 0.848 69.662 68.868 -0.089 0.000 1.098 1017 T HN 0.690 nan 8.240 nan 0.000 0.477 1018 W N 2.034 123.354 121.300 0.033 0.000 3.031 1018 W HA 0.892 5.552 4.660 0.001 0.000 0.337 1018 W C -1.489 175.042 176.519 0.020 0.000 1.187 1018 W CA -1.099 56.260 57.345 0.023 0.000 1.166 1018 W CB 1.097 30.557 29.460 -0.000 0.000 1.437 1018 W HN 0.684 nan 8.180 nan 0.000 0.551 1019 K N 0.386 120.917 120.400 0.218 0.000 2.482 1019 K HA 0.499 4.820 4.320 0.002 0.000 0.251 1019 K C 0.282 176.961 176.600 0.131 0.000 0.936 1019 K CA -0.252 56.102 56.287 0.110 0.000 0.791 1019 K CB 2.248 34.784 32.500 0.060 0.000 1.213 1019 K HN 0.600 nan 8.250 nan 0.000 0.428 1020 T N -2.359 112.259 114.554 0.107 0.000 2.959 1020 T HA 0.117 4.468 4.350 0.002 0.000 0.254 1020 T C -0.173 174.558 174.700 0.051 0.000 1.003 1020 T CA -0.157 61.996 62.100 0.088 0.000 0.950 1020 T CB -0.126 68.805 68.868 0.105 0.000 1.090 1020 T HN 0.535 nan 8.240 nan 0.000 0.503 1021 D N 1.815 122.240 120.400 0.041 0.000 2.460 1021 D HA 0.518 5.159 4.640 0.002 0.000 0.268 1021 D C -0.421 175.892 176.300 0.021 0.000 1.153 1021 D CA -0.550 53.466 54.000 0.026 0.000 0.929 1021 D CB 0.288 41.101 40.800 0.022 0.000 1.015 1021 D HN 0.334 nan 8.370 nan 0.000 0.502 1022 L N 0.561 121.796 121.223 0.021 0.000 2.303 1022 L HA 0.578 4.919 4.340 0.002 0.000 0.266 1022 L C -2.059 174.819 176.870 0.012 0.000 1.011 1022 L CA -2.572 52.279 54.840 0.018 0.000 0.818 1022 L CB 1.841 43.914 42.059 0.024 0.000 1.326 1022 L HN 0.037 nan 8.230 nan 0.000 0.435 1023 P HA -0.025 nan 4.420 nan 0.000 0.259 1023 P C 0.100 177.403 177.300 0.006 0.000 1.163 1023 P CA 0.649 63.754 63.100 0.008 0.000 0.760 1023 P CB 0.181 31.887 31.700 0.009 0.000 0.762 1024 K N 2.189 122.590 120.400 0.002 0.000 3.230 1024 K HA -0.083 4.238 4.320 0.002 0.000 0.285 1024 K C 0.961 177.559 176.600 -0.004 0.000 1.196 1024 K CA 1.756 58.042 56.287 -0.002 0.000 0.838 1024 K CB -2.630 29.869 32.500 -0.003 0.000 1.262 1024 K HN 1.312 nan 8.250 nan 0.000 0.492 1025 G N -0.846 107.954 108.800 -0.001 0.000 2.338 1025 G HA2 -0.221 3.740 3.960 0.002 0.000 0.296 1025 G HA3 -0.221 3.740 3.960 0.002 0.000 0.296 1025 G C 0.236 175.134 174.900 -0.002 0.000 1.040 1025 G CA 0.613 45.712 45.100 -0.002 0.000 1.004 1025 G HN 1.071 nan 8.290 nan 0.000 0.509 1026 M N -1.181 118.423 119.600 0.006 0.000 2.359 1026 M HA 0.464 4.945 4.480 0.002 0.000 0.322 1026 M C 0.233 176.546 176.300 0.021 0.000 1.166 1026 M CA -0.086 55.220 55.300 0.009 0.000 1.067 1026 M CB 1.611 34.221 32.600 0.016 0.000 1.523 1026 M HN 0.263 nan 8.290 nan 0.000 0.467 1027 C N 1.125 120.439 119.300 0.023 0.000 2.482 1027 C HA 0.726 5.187 4.460 0.002 0.000 0.317 1027 C C 0.153 175.182 174.990 0.066 0.000 1.197 1027 C CA -0.629 58.416 59.018 0.045 0.000 1.432 1027 C CB 1.586 29.340 27.740 0.022 0.000 2.062 1027 C HN 0.901 nan 8.230 nan 0.000 0.471 1028 T N 1.044 115.659 114.554 0.103 0.000 2.893 1028 T HA 0.768 5.119 4.350 0.002 0.000 0.291 1028 T C -1.168 173.646 174.700 0.190 0.000 1.028 1028 T CA -0.644 61.536 62.100 0.133 0.000 0.995 1028 T CB 1.586 70.526 68.868 0.119 0.000 1.051 1028 T HN 0.499 nan 8.240 nan 0.000 0.470 1029 L N 3.605 124.961 121.223 0.221 0.000 2.404 1029 L HA 0.773 5.114 4.340 0.002 0.000 0.272 1029 L C -0.920 176.128 176.870 0.297 0.000 0.980 1029 L CA -0.797 54.204 54.840 0.268 0.000 0.836 1029 L CB 1.561 43.715 42.059 0.158 0.000 1.238 1029 L HN 0.874 nan 8.230 nan 0.000 0.408 1030 V N 2.811 122.884 119.914 0.264 0.000 2.531 1030 V HA 0.965 5.086 4.120 0.002 0.000 0.301 1030 V C -0.703 175.530 176.094 0.232 0.000 1.034 1030 V CA 0.136 62.574 62.300 0.231 0.000 0.865 1030 V CB 1.717 33.640 31.823 0.168 0.000 0.995 1030 V HN 0.871 nan 8.190 nan 0.000 0.424 1031 S N 6.223 122.072 115.700 0.249 0.000 2.632 1031 S HA 0.998 5.469 4.470 0.002 0.000 0.289 1031 S C -0.827 173.915 174.600 0.236 0.000 1.115 1031 S CA -0.776 57.579 58.200 0.258 0.000 0.889 1031 S CB 1.767 65.156 63.200 0.315 0.000 1.116 1031 S HN 1.875 nan 8.310 nan 0.000 0.486 1032 L N -2.230 119.129 121.223 0.226 0.000 2.643 1032 L HA 0.676 5.017 4.340 0.002 0.000 0.256 1032 L C -0.731 176.250 176.870 0.185 0.000 0.931 1032 L CA -0.841 54.115 54.840 0.193 0.000 0.895 1032 L CB 1.358 43.504 42.059 0.145 0.000 1.430 1032 L HN 0.474 nan 8.230 nan 0.000 0.419 1033 S N 1.277 117.077 115.700 0.168 0.000 2.546 1033 S HA 0.571 5.042 4.470 0.002 0.000 0.290 1033 S C 0.296 174.961 174.600 0.109 0.000 1.290 1033 S CA 0.128 58.412 58.200 0.139 0.000 1.069 1033 S CB 0.659 63.914 63.200 0.092 0.000 0.846 1033 S HN 0.966 nan 8.310 nan 0.000 0.495 1034 V N 1.090 121.072 119.914 0.114 0.000 3.119 1034 V HA 0.744 4.865 4.120 0.002 0.000 0.309 1034 V C -0.848 175.298 176.094 0.087 0.000 1.304 1034 V CA -0.989 61.367 62.300 0.094 0.000 1.057 1034 V CB 1.554 33.442 31.823 0.109 0.000 1.150 1034 V HN 0.738 nan 8.190 nan 0.000 0.474 1035 E N -0.154 120.094 120.200 0.080 0.000 2.340 1035 E HA 0.580 4.931 4.350 0.002 0.000 0.273 1035 E C -1.815 174.850 176.600 0.108 0.000 0.891 1035 E CA -0.633 55.816 56.400 0.081 0.000 0.757 1035 E CB 2.271 31.995 29.700 0.040 0.000 1.231 1035 E HN 0.804 nan 8.360 nan 0.000 0.439 1036 H N 0.724 119.816 119.070 0.037 0.000 2.930 1036 H HA 0.230 4.786 4.556 0.001 0.000 0.371 1036 H C 0.333 175.676 175.328 0.025 0.000 1.169 1036 H CA 0.501 56.572 56.048 0.037 0.000 1.157 1036 H CB 1.931 31.724 29.762 0.051 0.000 1.789 1036 H HN 0.768 nan 8.280 nan 0.000 0.547 1037 E N 2.361 122.724 120.200 0.272 0.000 2.204 1037 E HA -0.107 4.244 4.350 0.002 0.000 0.195 1037 E C 0.714 177.421 176.600 0.179 0.000 0.990 1037 E CA 1.487 57.993 56.400 0.178 0.000 0.821 1037 E CB -0.233 29.533 29.700 0.109 0.000 0.750 1037 E HN 0.738 nan 8.360 nan 0.000 0.477 1038 E N -0.672 119.675 120.200 0.245 0.000 2.349 1038 E HA 0.472 4.823 4.350 0.002 0.000 0.201 1038 E C -0.176 176.414 176.600 -0.018 0.000 1.087 1038 E CA 0.149 56.573 56.400 0.040 0.000 1.128 1038 E CB 0.825 30.489 29.700 -0.060 0.000 1.188 1038 E HN 0.394 nan 8.360 nan 0.000 0.445 1039 A N 2.258 125.103 122.820 0.041 0.000 3.258 1039 A HA 0.136 4.457 4.320 0.002 0.000 0.318 1039 A C -0.137 177.462 177.584 0.025 0.000 0.990 1039 A CA -0.766 51.286 52.037 0.025 0.000 0.885 1039 A CB 0.004 19.045 19.000 0.069 0.000 1.090 1039 A HN 0.222 nan 8.150 nan 0.000 0.479 1040 Q N 0.350 120.155 119.800 0.007 0.000 2.260 1040 Q HA 0.584 4.925 4.340 0.002 0.000 0.238 1040 Q C -0.215 175.782 176.000 -0.005 0.000 0.948 1040 Q CA -0.991 54.814 55.803 0.004 0.000 0.895 1040 Q CB 1.157 29.894 28.738 -0.001 0.000 1.218 1040 Q HN 0.389 nan 8.270 nan 0.000 0.470 1041 L N 2.354 123.573 121.223 -0.008 0.000 2.737 1041 L HA -0.137 4.204 4.340 0.002 0.000 0.275 1041 L C -0.069 176.793 176.870 -0.014 0.000 1.179 1041 L CA 0.530 55.362 54.840 -0.014 0.000 0.970 1041 L CB 0.032 42.081 42.059 -0.017 0.000 1.268 1041 L HN 0.779 nan 8.230 nan 0.000 0.485 1042 L N 4.648 125.864 121.223 -0.011 0.000 2.515 1042 L HA 0.431 4.772 4.340 0.002 0.000 0.223 1042 L C 1.139 178.009 176.870 0.000 0.000 1.079 1042 L CA 0.919 55.752 54.840 -0.011 0.000 0.857 1042 L CB -0.559 41.491 42.059 -0.015 0.000 1.050 1042 L HN 0.722 nan 8.230 nan 0.000 0.476 1043 G N -2.520 106.286 108.800 0.009 0.000 3.016 1043 G HA2 0.463 4.424 3.960 0.002 0.000 0.270 1043 G HA3 0.463 4.424 3.960 0.002 0.000 0.270 1043 G C 0.798 175.702 174.900 0.007 0.000 1.352 1043 G CA -0.015 45.099 45.100 0.024 0.000 1.060 1043 G HN 0.090 nan 8.290 nan 0.000 0.538 1044 G N -1.221 107.588 108.800 0.014 0.000 2.453 1044 G HA2 0.132 4.093 3.960 0.002 0.000 0.215 1044 G HA3 0.132 4.093 3.960 0.002 0.000 0.215 1044 G C 0.324 175.208 174.900 -0.028 0.000 1.201 1044 G CA 1.421 46.519 45.100 -0.003 0.000 0.784 1044 G HN 0.623 nan 8.290 nan 0.000 0.545 1045 V N 0.316 120.204 119.914 -0.042 0.000 2.769 1045 V HA 0.491 4.612 4.120 0.002 0.000 0.312 1045 V C -0.355 175.671 176.094 -0.113 0.000 1.061 1045 V CA -1.147 61.106 62.300 -0.079 0.000 0.931 1045 V CB 2.090 33.851 31.823 -0.104 0.000 1.010 1045 V HN 0.143 nan 8.190 nan 0.000 0.433 1046 R N 2.445 122.872 120.500 -0.122 0.000 2.216 1046 R HA 0.551 4.892 4.340 0.002 0.000 0.332 1046 R C 0.118 176.277 176.300 -0.234 0.000 1.056 1046 R CA -0.120 55.876 56.100 -0.173 0.000 0.901 1046 R CB 1.258 31.488 30.300 -0.118 0.000 1.039 1046 R HN 0.870 nan 8.270 nan 0.000 0.456 1047 A N 3.354 125.915 122.820 -0.431 0.000 2.462 1047 A HA 0.229 4.550 4.320 0.002 0.000 0.243 1047 A C 0.066 177.484 177.584 -0.277 0.000 1.076 1047 A CA -0.305 51.441 52.037 -0.485 0.000 0.773 1047 A CB 0.584 18.822 19.000 -1.269 0.000 1.010 1047 A HN 0.456 nan 8.150 nan 0.000 0.493 1048 V N 3.574 123.411 119.914 -0.129 0.000 2.347 1048 V HA 0.258 4.379 4.120 0.002 0.000 0.280 1048 V C -0.120 176.003 176.094 0.047 0.000 1.021 1048 V CA -0.449 61.831 62.300 -0.034 0.000 0.847 1048 V CB 1.312 33.121 31.823 -0.023 0.000 0.990 1048 V HN 0.581 nan 8.190 nan 0.000 0.444 1049 V N 7.244 127.233 119.914 0.125 0.000 2.334 1049 V HA 0.223 4.344 4.120 0.002 0.000 0.267 1049 V C 0.839 177.031 176.094 0.164 0.000 1.040 1049 V CA -0.008 62.427 62.300 0.225 0.000 0.866 1049 V CB 1.028 33.062 31.823 0.353 0.000 1.019 1049 V HN 0.913 nan 8.190 nan 0.000 0.468 1050 M N 1.707 121.384 119.600 0.127 0.000 2.287 1050 M HA 0.180 4.661 4.480 0.002 0.000 0.266 1050 M C 0.061 176.425 176.300 0.107 0.000 1.079 1050 M CA 1.362 56.716 55.300 0.089 0.000 1.146 1050 M CB 0.296 32.924 32.600 0.048 0.000 1.374 1050 M HN 0.485 nan 8.290 nan 0.000 0.435 1051 D N 0.096 120.578 120.400 0.136 0.000 2.966 1051 D HA 0.318 4.959 4.640 0.002 0.000 0.222 1051 D C -1.411 174.994 176.300 0.174 0.000 1.292 1051 D CA -0.016 54.066 54.000 0.136 0.000 0.907 1051 D CB 2.181 43.045 40.800 0.107 0.000 1.621 1051 D HN -0.009 nan 8.370 nan 0.000 0.557 1052 S N 2.552 118.369 115.700 0.196 0.000 2.614 1052 S HA 0.450 4.921 4.470 0.002 0.000 0.275 1052 S C -1.758 172.969 174.600 0.211 0.000 1.161 1052 S CA -0.709 57.627 58.200 0.226 0.000 0.969 1052 S CB 1.614 65.050 63.200 0.393 0.000 1.059 1052 S HN 0.354 nan 8.310 nan 0.000 0.482 1053 Q N 3.562 123.455 119.800 0.156 0.000 2.271 1053 Q HA 0.359 4.700 4.340 0.002 0.000 0.268 1053 Q C -1.895 174.181 176.000 0.126 0.000 1.021 1053 Q CA -0.711 55.195 55.803 0.171 0.000 0.802 1053 Q CB 0.871 29.694 28.738 0.142 0.000 1.282 1053 Q HN 0.706 nan 8.270 nan 0.000 0.431 1054 Y N 1.960 122.361 120.300 0.168 0.000 2.327 1054 Y HA 0.455 5.006 4.550 0.002 0.000 0.336 1054 Y C -0.094 175.834 175.900 0.047 0.000 1.035 1054 Y CA -0.454 57.694 58.100 0.079 0.000 1.165 1054 Y CB 1.379 39.805 38.460 -0.057 0.000 1.181 1054 Y HN 0.504 nan 8.280 nan 0.000 0.494 1055 L N 5.792 127.108 121.223 0.155 0.000 2.319 1055 L HA 0.507 4.848 4.340 0.002 0.000 0.281 1055 L C -0.851 176.047 176.870 0.048 0.000 1.005 1055 L CA -0.367 54.525 54.840 0.087 0.000 0.828 1055 L CB 1.138 43.229 42.059 0.054 0.000 1.227 1055 L HN 0.543 nan 8.230 nan 0.000 0.415 1056 I N 3.781 124.369 120.570 0.031 0.000 2.405 1056 I HA 0.267 4.438 4.170 0.002 0.000 0.280 1056 I C -0.039 176.067 176.117 -0.019 0.000 1.027 1056 I CA -0.485 60.809 61.300 -0.011 0.000 1.161 1056 I CB 1.018 38.997 38.000 -0.034 0.000 1.300 1056 I HN 0.640 nan 8.210 nan 0.000 0.463 1057 E N 6.825 127.008 120.200 -0.028 0.000 2.214 1057 E HA 0.590 4.941 4.350 0.002 0.000 0.274 1057 E C -2.830 173.743 176.600 -0.045 0.000 0.977 1057 E CA -2.301 54.082 56.400 -0.028 0.000 0.827 1057 E CB 1.570 31.256 29.700 -0.022 0.000 1.130 1057 E HN 0.152 nan 8.360 nan 0.000 0.394 1058 P HA 0.155 nan 4.420 nan 0.000 0.276 1058 P C -0.540 176.732 177.300 -0.047 0.000 1.244 1058 P CA -0.508 62.561 63.100 -0.051 0.000 0.801 1058 P CB 0.628 32.303 31.700 -0.042 0.000 1.006 1059 C N -0.798 118.469 119.300 -0.054 0.000 3.181 1059 C HA 0.877 5.338 4.460 0.002 0.000 0.362 1059 C C 0.269 175.229 174.990 -0.050 0.000 1.125 1059 C CA 0.183 59.173 59.018 -0.047 0.000 1.265 1059 C CB 0.788 28.500 27.740 -0.046 0.000 1.632 1059 C HN 1.049 nan 8.230 nan 0.000 0.525 1060 G N 1.199 109.975 108.800 -0.041 0.000 2.796 1060 G HA2 0.393 4.354 3.960 0.002 0.000 0.226 1060 G HA3 0.393 4.354 3.960 0.002 0.000 0.226 1060 G C 0.202 175.078 174.900 -0.040 0.000 1.381 1060 G CA -0.095 44.981 45.100 -0.039 0.000 0.867 1060 G HN 2.644 nan 8.290 nan 0.000 0.552 1061 S N -0.017 115.661 115.700 -0.037 0.000 4.120 1061 S HA 0.605 5.076 4.470 0.002 0.000 0.215 1061 S C 1.914 176.488 174.600 -0.043 0.000 1.347 1061 S CA 1.287 59.466 58.200 -0.035 0.000 0.889 1061 S CB -0.799 62.384 63.200 -0.028 0.000 1.585 1061 S HN 2.702 nan 8.310 nan 0.000 0.447 1062 G N -1.024 107.745 108.800 -0.051 0.000 2.179 1062 G HA2 0.207 4.168 3.960 0.002 0.000 0.220 1062 G HA3 0.207 4.168 3.960 0.002 0.000 0.220 1062 G C 0.317 175.162 174.900 -0.092 0.000 0.990 1062 G CA 0.512 45.574 45.100 -0.064 0.000 0.646 1062 G HN 1.264 nan 8.290 nan 0.000 0.517 1063 K N -0.187 120.157 120.400 -0.092 0.000 2.240 1063 K HA 0.936 5.257 4.320 0.002 0.000 0.237 1063 K C 0.305 176.831 176.600 -0.123 0.000 1.027 1063 K CA 0.301 56.516 56.287 -0.120 0.000 0.937 1063 K CB 1.025 33.465 32.500 -0.099 0.000 1.171 1063 K HN 1.034 nan 8.250 nan 0.000 0.479 1064 S N -0.584 115.029 115.700 -0.145 0.000 2.540 1064 S HA 0.703 5.174 4.470 0.002 0.000 0.275 1064 S C -0.484 174.047 174.600 -0.115 0.000 1.123 1064 S CA -0.487 57.635 58.200 -0.131 0.000 0.907 1064 S CB 1.651 64.749 63.200 -0.170 0.000 1.081 1064 S HN 0.985 nan 8.310 nan 0.000 0.476 1065 R N 1.198 121.647 120.500 -0.086 0.000 2.221 1065 R HA 0.727 5.068 4.340 0.002 0.000 0.327 1065 R C -0.791 175.468 176.300 -0.069 0.000 1.033 1065 R CA -0.564 55.491 56.100 -0.075 0.000 0.887 1065 R CB -0.067 30.198 30.300 -0.059 0.000 1.057 1065 R HN 0.591 nan 8.270 nan 0.000 0.455 1066 L N 1.562 122.742 121.223 -0.072 0.000 2.296 1066 L HA 0.723 5.064 4.340 0.002 0.000 0.286 1066 L C -0.551 176.305 176.870 -0.025 0.000 1.023 1066 L CA 0.114 54.925 54.840 -0.048 0.000 0.812 1066 L CB 2.660 44.672 42.059 -0.079 0.000 1.223 1066 L HN 0.668 nan 8.230 nan 0.000 0.421 1067 T N 4.379 118.937 114.554 0.007 0.000 2.841 1067 T HA 0.336 4.687 4.350 0.002 0.000 0.285 1067 T C -1.292 173.425 174.700 0.029 0.000 0.991 1067 T CA -0.286 61.807 62.100 -0.012 0.000 0.966 1067 T CB 0.487 69.328 68.868 -0.045 0.000 0.962 1067 T HN 0.655 nan 8.240 nan 0.000 0.438 1068 H N 3.431 122.405 119.070 -0.161 0.000 2.466 1068 H HA 0.646 5.203 4.556 0.002 0.000 0.338 1068 H C -1.155 174.056 175.328 -0.195 0.000 1.091 1068 H CA -0.909 54.930 56.048 -0.348 0.000 1.207 1068 H CB 0.839 30.282 29.762 -0.532 0.000 1.466 1068 H HN 0.467 nan 8.280 nan 0.000 0.493 1069 I N 6.071 126.479 120.570 -0.269 0.000 2.436 1069 I HA 0.241 4.412 4.170 0.002 0.000 0.289 1069 I C -0.545 175.436 176.117 -0.227 0.000 1.010 1069 I CA -0.463 60.742 61.300 -0.158 0.000 1.098 1069 I CB 1.192 39.214 38.000 0.037 0.000 1.266 1069 I HN 0.693 nan 8.210 nan 0.000 0.434 1070 C N 4.599 123.835 119.300 -0.107 0.000 3.311 1070 C HA 0.776 5.237 4.460 0.002 0.000 0.325 1070 C C -1.141 174.006 174.990 0.261 0.000 1.352 1070 C CA -0.912 58.106 59.018 0.000 0.000 1.308 1070 C CB 2.346 29.949 27.740 -0.228 0.000 1.619 1070 C HN 0.953 nan 8.230 nan 0.000 0.469 1071 R N 1.922 122.567 120.500 0.243 0.000 2.549 1071 R HA 0.724 5.065 4.340 0.002 0.000 0.291 1071 R C -1.950 174.433 176.300 0.137 0.000 1.164 1071 R CA -0.398 55.823 56.100 0.202 0.000 0.973 1071 R CB 0.976 31.349 30.300 0.121 0.000 1.210 1071 R HN 0.920 nan 8.270 nan 0.000 0.422 1072 I N 2.545 123.142 120.570 0.046 0.000 2.534 1072 I HA 0.216 4.387 4.170 0.002 0.000 0.288 1072 I C -1.017 175.068 176.117 -0.053 0.000 1.077 1072 I CA -0.955 60.398 61.300 0.088 0.000 1.051 1072 I CB 2.311 40.501 38.000 0.318 0.000 1.234 1072 I HN 0.441 nan 8.210 nan 0.000 0.425 1073 D N 7.028 127.419 120.400 -0.014 0.000 2.443 1073 D HA 0.354 4.995 4.640 0.002 0.000 0.221 1073 D C -0.939 175.381 176.300 0.034 0.000 1.097 1073 D CA -0.332 53.643 54.000 -0.043 0.000 0.865 1073 D CB 0.836 41.592 40.800 -0.072 0.000 1.034 1073 D HN 0.124 nan 8.370 nan 0.000 0.511 1074 L N 4.098 125.424 121.223 0.171 0.000 2.278 1074 L HA 0.256 4.597 4.340 0.002 0.000 0.287 1074 L C 0.982 177.869 176.870 0.027 0.000 1.072 1074 L CA -0.127 54.773 54.840 0.100 0.000 0.819 1074 L CB 0.884 43.060 42.059 0.195 0.000 1.176 1074 L HN 0.213 nan 8.230 nan 0.000 0.435 1075 K N 3.410 123.763 120.400 -0.078 0.000 2.307 1075 K HA 0.437 4.758 4.320 0.002 0.000 0.240 1075 K C 0.671 177.173 176.600 -0.165 0.000 1.214 1075 K CA 0.123 56.358 56.287 -0.087 0.000 1.149 1075 K CB 0.368 32.817 32.500 -0.085 0.000 1.668 1075 K HN 0.924 nan 8.250 nan 0.000 0.314 1076 G N 0.760 109.425 108.800 -0.225 0.000 4.253 1076 G HA2 -0.047 3.914 3.960 0.002 0.000 0.169 1076 G HA3 -0.047 3.914 3.960 0.002 0.000 0.169 1076 G C -0.298 174.371 174.900 -0.386 0.000 1.295 1076 G CA -0.477 44.393 45.100 -0.382 0.000 1.021 1076 G HN 0.504 nan 8.290 nan 0.000 0.381 1077 H N 1.188 120.013 119.070 -0.409 0.000 2.822 1077 H HA 0.479 5.035 4.556 0.002 0.000 0.373 1077 H C 0.974 176.229 175.328 -0.121 0.000 1.223 1077 H CA 0.802 56.538 56.048 -0.520 0.000 1.436 1077 H CB 0.798 29.761 29.762 -1.331 0.000 1.439 1077 H HN 0.325 nan 8.280 nan 0.000 0.618 1078 S N 1.379 117.149 115.700 0.117 0.000 2.573 1078 S HA -0.004 4.467 4.470 0.002 0.000 0.277 1078 S C -1.372 173.459 174.600 0.385 0.000 1.346 1078 S CA -1.280 57.049 58.200 0.215 0.000 1.034 1078 S CB 0.430 63.747 63.200 0.195 0.000 0.879 1078 S HN 0.480 nan 8.310 nan 0.000 0.528 1079 P HA -0.039 nan 4.420 nan 0.000 0.217 1079 P C 1.508 179.010 177.300 0.338 0.000 1.148 1079 P CA 1.983 65.303 63.100 0.368 0.000 0.828 1079 P CB -0.151 31.658 31.700 0.182 0.000 0.783 1080 E N -1.180 119.171 120.200 0.253 0.000 2.106 1080 E HA -0.206 4.145 4.350 0.002 0.000 0.192 1080 E C 1.781 178.512 176.600 0.217 0.000 0.984 1080 E CA 1.160 57.678 56.400 0.197 0.000 0.806 1080 E CB -2.008 27.781 29.700 0.148 0.000 0.750 1080 E HN 0.373 nan 8.360 nan 0.000 0.458 1081 W N -0.249 121.081 121.300 0.050 0.000 2.342 1081 W HA -0.194 4.467 4.660 0.002 0.000 0.297 1081 W C 2.010 178.481 176.519 -0.081 0.000 1.213 1081 W CA 2.022 59.329 57.345 -0.063 0.000 1.251 1081 W CB -0.198 29.156 29.460 -0.176 0.000 1.136 1081 W HN 0.372 nan 8.180 nan 0.000 0.526 1082 Y N 0.295 120.837 120.300 0.403 0.000 2.060 1082 Y HA -0.279 4.272 4.550 0.001 0.000 0.276 1082 Y C 2.927 178.940 175.900 0.189 0.000 1.127 1082 Y CA 2.217 60.496 58.100 0.298 0.000 1.104 1082 Y CB -1.321 37.320 38.460 0.301 0.000 0.983 1082 Y HN -0.233 nan 8.280 nan 0.000 0.483 1083 S N -0.164 115.744 115.700 0.347 0.000 2.390 1083 S HA -0.378 4.093 4.470 0.002 0.000 0.234 1083 S C 2.289 176.980 174.600 0.152 0.000 1.063 1083 S CA 2.602 60.925 58.200 0.207 0.000 1.108 1083 S CB -0.800 62.449 63.200 0.083 0.000 0.975 1083 S HN 0.575 nan 8.310 nan 0.000 0.442 1084 K N 0.666 121.089 120.400 0.038 0.000 2.020 1084 K HA 0.266 4.587 4.320 0.002 0.000 0.206 1084 K C 2.379 178.882 176.600 -0.161 0.000 1.038 1084 K CA 1.255 57.528 56.287 -0.025 0.000 0.947 1084 K CB -1.607 30.878 32.500 -0.026 0.000 0.744 1084 K HN 0.432 nan 8.250 nan 0.000 0.442 1085 G N -0.469 108.093 108.800 -0.397 0.000 2.395 1085 G HA2 -0.060 3.901 3.960 0.002 0.000 0.214 1085 G HA3 -0.060 3.901 3.960 0.002 0.000 0.214 1085 G C 1.600 176.116 174.900 -0.641 0.000 1.177 1085 G CA 0.845 45.572 45.100 -0.623 0.000 0.794 1085 G HN 0.443 nan 8.290 nan 0.000 0.532 1086 F N 2.393 121.864 119.950 -0.798 0.000 2.202 1086 F HA -0.002 4.525 4.527 0.001 0.000 0.301 1086 F C 2.510 177.747 175.800 -0.938 0.000 1.082 1086 F CA 1.484 59.079 58.000 -0.674 0.000 1.313 1086 F CB -0.062 38.789 39.000 -0.248 0.000 1.024 1086 F HN 0.134 nan 8.300 nan 0.000 0.495 1087 G N -1.203 106.753 108.800 -1.407 0.000 2.402 1087 G HA2 -0.271 3.690 3.960 0.002 0.000 0.216 1087 G HA3 -0.271 3.690 3.960 0.002 0.000 0.216 1087 G C 1.212 175.627 174.900 -0.809 0.000 1.162 1087 G CA 1.088 45.235 45.100 -1.588 0.000 0.777 1087 G HN 0.513 nan 8.290 nan 0.000 0.539 1088 H N 0.033 118.808 119.070 -0.492 0.000 2.421 1088 H HA 0.087 4.644 4.556 0.002 0.000 0.298 1088 H C 2.607 177.742 175.328 -0.322 0.000 1.087 1088 H CA 0.759 56.621 56.048 -0.311 0.000 1.330 1088 H CB -0.014 29.605 29.762 -0.237 0.000 1.388 1088 H HN 0.220 nan 8.280 nan 0.000 0.526 1089 L N -0.347 120.671 121.223 -0.342 0.000 1.989 1089 L HA -0.248 4.093 4.340 0.002 0.000 0.211 1089 L C 2.352 179.024 176.870 -0.330 0.000 1.071 1089 L CA 1.105 55.749 54.840 -0.327 0.000 0.749 1089 L CB -0.543 41.254 42.059 -0.436 0.000 0.890 1089 L HN 0.476 nan 8.230 nan 0.000 0.431 1090 C N -0.190 118.791 119.300 -0.532 0.000 2.422 1090 C HA -0.120 4.341 4.460 0.002 0.000 0.279 1090 C C 3.063 177.953 174.990 -0.168 0.000 1.305 1090 C CA 0.652 59.455 59.018 -0.358 0.000 1.757 1090 C CB -1.225 26.249 27.740 -0.443 0.000 1.962 1090 C HN 0.613 nan 8.230 nan 0.000 0.499 1091 A N 0.341 123.063 122.820 -0.164 0.000 1.970 1091 A HA 0.295 4.616 4.320 0.002 0.000 0.216 1091 A C 2.342 179.893 177.584 -0.054 0.000 1.170 1091 A CA 1.463 53.453 52.037 -0.079 0.000 0.645 1091 A CB -0.687 18.287 19.000 -0.043 0.000 0.816 1091 A HN 0.514 nan 8.150 nan 0.000 0.447 1092 A N -0.110 122.675 122.820 -0.058 0.000 1.933 1092 A HA -0.172 4.149 4.320 0.002 0.000 0.218 1092 A C 1.997 179.573 177.584 -0.013 0.000 1.175 1092 A CA 1.712 53.730 52.037 -0.031 0.000 0.628 1092 A CB -0.500 18.482 19.000 -0.031 0.000 0.814 1092 A HN 0.635 nan 8.150 nan 0.000 0.444 1093 E N -0.535 119.657 120.200 -0.012 0.000 2.077 1093 E HA -0.146 4.205 4.350 0.002 0.000 0.193 1093 E C 1.827 178.381 176.600 -0.077 0.000 0.989 1093 E CA 1.456 57.873 56.400 0.028 0.000 0.800 1093 E CB -0.110 29.633 29.700 0.071 0.000 0.746 1093 E HN 0.308 nan 8.360 nan 0.000 0.452 1094 V N 0.249 120.117 119.914 -0.078 0.000 2.788 1094 V HA -0.062 4.059 4.120 0.002 0.000 0.251 1094 V C 2.084 178.109 176.094 -0.116 0.000 1.068 1094 V CA 1.428 63.656 62.300 -0.119 0.000 1.090 1094 V CB 0.050 31.841 31.823 -0.053 0.000 0.710 1094 V HN 0.425 nan 8.190 nan 0.000 0.467 1095 A N -0.067 122.711 122.820 -0.070 0.000 1.898 1095 A HA -0.169 4.152 4.320 0.002 0.000 0.216 1095 A C 2.280 179.838 177.584 -0.043 0.000 1.181 1095 A CA 1.561 53.569 52.037 -0.049 0.000 0.620 1095 A CB -0.431 18.551 19.000 -0.029 0.000 0.819 1095 A HN 0.530 nan 8.150 nan 0.000 0.442 1096 R N -0.545 119.937 120.500 -0.030 0.000 2.092 1096 R HA 0.032 4.373 4.340 0.002 0.000 0.231 1096 R C 1.930 178.212 176.300 -0.031 0.000 1.119 1096 R CA 1.340 57.447 56.100 0.012 0.000 0.970 1096 R CB -0.477 29.878 30.300 0.092 0.000 0.864 1096 R HN 0.553 nan 8.270 nan 0.000 0.440 1097 I N 0.652 121.094 120.570 -0.213 0.000 2.194 1097 I HA -0.348 3.823 4.170 0.002 0.000 0.246 1097 I C 2.814 178.878 176.117 -0.088 0.000 1.093 1097 I CA 1.358 62.415 61.300 -0.406 0.000 1.355 1097 I CB -0.326 37.233 38.000 -0.737 0.000 1.046 1097 I HN 0.189 nan 8.210 nan 0.000 0.413 1098 R N 1.349 121.816 120.500 -0.055 0.000 2.070 1098 R HA -0.196 4.145 4.340 0.002 0.000 0.232 1098 R C 2.085 178.436 176.300 0.084 0.000 1.138 1098 R CA 2.188 58.306 56.100 0.029 0.000 0.936 1098 R CB -0.280 30.006 30.300 -0.025 0.000 0.839 1098 R HN 0.325 nan 8.270 nan 0.000 0.429 1099 N N 0.768 119.485 118.700 0.029 0.000 2.192 1099 N HA -0.170 4.571 4.740 0.002 0.000 0.188 1099 N C 1.622 177.141 175.510 0.014 0.000 1.013 1099 N CA 1.735 54.800 53.050 0.025 0.000 0.863 1099 N CB -0.434 38.060 38.487 0.010 0.000 0.990 1099 N HN 0.380 nan 8.380 nan 0.000 0.430 1100 S N -0.941 114.748 115.700 -0.018 0.000 2.603 1100 S HA 0.036 4.506 4.470 0.002 0.000 0.229 1100 S C 0.909 175.329 174.600 -0.301 0.000 0.972 1100 S CA 0.181 58.298 58.200 -0.138 0.000 0.935 1100 S CB -0.565 62.535 63.200 -0.166 0.000 0.769 1100 S HN 0.250 nan 8.310 nan 0.000 0.536 1101 F N 1.086 121.005 119.950 -0.052 0.000 2.654 1101 F HA 0.462 4.990 4.527 0.002 0.000 0.303 1101 F C 0.726 176.503 175.800 -0.039 0.000 1.099 1101 F CA -0.630 57.339 58.000 -0.052 0.000 1.270 1101 F CB 0.465 39.423 39.000 -0.071 0.000 1.024 1101 F HN 0.185 nan 8.300 nan 0.000 0.548 1102 Q N 1.347 121.195 119.800 0.081 0.000 2.356 1102 Q HA 0.332 4.673 4.340 0.002 0.000 0.270 1102 Q C -2.394 173.615 176.000 0.015 0.000 1.058 1102 Q CA -2.338 53.494 55.803 0.048 0.000 0.802 1102 Q CB 1.666 30.427 28.738 0.039 0.000 1.303 1102 Q HN -0.130 nan 8.270 nan 0.000 0.444 1103 P HA 0.096 nan 4.420 nan 0.000 0.260 1103 P C -1.008 176.293 177.300 0.002 0.000 1.207 1103 P CA 0.491 63.593 63.100 0.003 0.000 0.780 1103 P CB -0.166 31.538 31.700 0.006 0.000 0.789 1104 L N 0.000 121.222 121.223 -0.002 0.000 2.949 1104 L HA 0.000 4.341 4.340 0.002 0.000 0.249 1104 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 1104 L CB 0.000 42.059 42.059 0.000 0.000 0.961 1104 L HN 0.000 nan 8.230 nan 0.000 0.502