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 1fx2_1_A DATA FIRST_RESID 888 DATA SEQUENCE NNNRAPKEPT DPVTLIFTDI ESSTALWAAH PDLMPDAVAA HHRMVRSLIG DATA SEQUENCE RYKCYEVKTV GDSFMIASKS PFAAVQLAQE LQLCFLHHDW GTNALDDSYR DATA SEQUENCE EFEEQRAEGE CEYTPPTAHM DPEVYSRLWN GLRVRVGIHT GLCDIRHDEV DATA SEQUENCE TKGYDYYGRT PNMAARTESV ANGGQVLMTH AAYMSLSAED RKQIDVTALG DATA SEQUENCE DVALRGVSDP VKMYQLNTVP SRNFAALRLD REYFD 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 888 N HA 0.000 nan 4.740 nan 0.000 0.220 888 N C 0.000 175.663 175.510 0.256 0.000 1.280 888 N CA 0.000 53.152 53.050 0.170 0.000 0.885 888 N CB 0.000 38.565 38.487 0.131 0.000 1.341 889 N N 0.762 119.609 118.700 0.246 0.000 2.573 889 N HA -0.104 4.639 4.740 0.004 0.000 0.187 889 N C 1.488 176.997 175.510 -0.001 0.000 1.107 889 N CA 0.585 53.757 53.050 0.204 0.000 0.918 889 N CB -0.124 38.554 38.487 0.319 0.000 0.966 889 N HN 0.615 nan 8.380 nan 0.000 0.448 890 N N 1.369 120.090 118.700 0.036 0.000 2.205 890 N HA -0.136 4.607 4.740 0.004 0.000 0.186 890 N C 1.290 176.763 175.510 -0.061 0.000 1.015 890 N CA 1.200 54.240 53.050 -0.016 0.000 0.862 890 N CB 0.057 38.553 38.487 0.016 0.000 0.986 890 N HN 0.140 nan 8.380 nan 0.000 0.429 891 R N -0.452 120.034 120.500 -0.023 0.000 2.297 891 R HA 0.302 4.645 4.340 0.004 0.000 0.197 891 R C 0.153 176.364 176.300 -0.148 0.000 0.943 891 R CA 0.283 56.370 56.100 -0.022 0.000 1.038 891 R CB 0.162 30.518 30.300 0.093 0.000 0.957 891 R HN 0.177 nan 8.270 nan 0.000 0.484 892 A N 2.772 125.316 122.820 -0.460 0.000 2.492 892 A HA 0.232 4.555 4.320 0.004 0.000 0.254 892 A C -2.222 175.088 177.584 -0.456 0.000 1.091 892 A CA -1.265 50.291 52.037 -0.803 0.000 0.768 892 A CB 0.005 18.151 19.000 -1.424 0.000 1.028 892 A HN -0.065 nan 8.150 nan 0.000 0.498 893 P HA 0.131 nan 4.420 nan 0.000 0.267 893 P C -0.015 177.206 177.300 -0.132 0.000 1.209 893 P CA 0.413 63.431 63.100 -0.137 0.000 0.763 893 P CB 0.529 32.165 31.700 -0.105 0.000 0.816 894 K N 0.969 121.259 120.400 -0.183 0.000 2.491 894 K HA 0.092 4.415 4.320 0.004 0.000 0.211 894 K C 0.267 176.839 176.600 -0.048 0.000 1.210 894 K CA -0.016 56.155 56.287 -0.193 0.000 1.003 894 K CB 0.570 32.883 32.500 -0.312 0.000 1.009 894 K HN 0.267 nan 8.250 nan 0.000 0.577 895 E N 3.080 123.260 120.200 -0.032 0.000 2.152 895 E HA 0.086 4.439 4.350 0.004 0.000 0.285 895 E C -1.871 174.743 176.600 0.023 0.000 1.043 895 E CA -2.702 53.695 56.400 -0.005 0.000 0.839 895 E CB 1.018 30.708 29.700 -0.017 0.000 1.069 895 E HN -0.141 nan 8.360 nan 0.000 0.399 896 P HA -0.157 nan 4.420 nan 0.000 0.219 896 P C 0.745 178.070 177.300 0.042 0.000 1.146 896 P CA 1.324 64.457 63.100 0.054 0.000 0.808 896 P CB 0.030 31.763 31.700 0.056 0.000 0.779 897 T N -4.908 109.661 114.554 0.025 0.000 3.129 897 T HA 0.073 4.425 4.350 0.004 0.000 0.251 897 T C 0.336 175.040 174.700 0.008 0.000 1.117 897 T CA -0.175 61.935 62.100 0.017 0.000 1.034 897 T CB -0.454 68.421 68.868 0.012 0.000 0.968 897 T HN -0.084 nan 8.240 nan 0.000 0.526 898 D N 3.107 123.509 120.400 0.004 0.000 2.233 898 D HA 0.404 5.047 4.640 0.004 0.000 0.240 898 D C -2.638 173.655 176.300 -0.012 0.000 1.074 898 D CA -2.066 51.928 54.000 -0.010 0.000 0.838 898 D CB 1.734 42.522 40.800 -0.020 0.000 1.124 898 D HN 0.146 nan 8.370 nan 0.000 0.475 899 P HA 0.031 nan 4.420 nan 0.000 0.269 899 P C -0.465 176.796 177.300 -0.064 0.000 1.209 899 P CA -0.209 62.865 63.100 -0.042 0.000 0.776 899 P CB 0.772 32.434 31.700 -0.063 0.000 0.876 900 V N 3.006 122.872 119.914 -0.080 0.000 2.483 900 V HA 0.303 4.425 4.120 0.004 0.000 0.295 900 V C 0.309 176.307 176.094 -0.160 0.000 1.035 900 V CA -0.237 61.983 62.300 -0.134 0.000 0.896 900 V CB 1.754 33.472 31.823 -0.175 0.000 0.986 900 V HN 0.472 nan 8.190 nan 0.000 0.447 901 T N 6.590 121.046 114.554 -0.164 0.000 2.749 901 T HA 0.606 4.959 4.350 0.004 0.000 0.287 901 T C -0.323 174.282 174.700 -0.159 0.000 0.970 901 T CA -0.143 61.871 62.100 -0.145 0.000 0.980 901 T CB 0.326 69.126 68.868 -0.113 0.000 0.924 901 T HN 0.335 nan 8.240 nan 0.000 0.456 902 L N 4.364 125.523 121.223 -0.107 0.000 2.325 902 L HA 0.652 4.994 4.340 0.004 0.000 0.278 902 L C -0.381 176.457 176.870 -0.052 0.000 1.023 902 L CA -0.965 53.805 54.840 -0.117 0.000 0.811 902 L CB 1.561 43.614 42.059 -0.011 0.000 1.249 902 L HN 0.496 nan 8.230 nan 0.000 0.431 903 I N 2.127 122.588 120.570 -0.181 0.000 2.436 903 I HA 0.403 4.575 4.170 0.004 0.000 0.289 903 I C -1.009 174.944 176.117 -0.274 0.000 1.010 903 I CA -0.287 60.942 61.300 -0.119 0.000 1.098 903 I CB 1.761 39.670 38.000 -0.151 0.000 1.266 903 I HN 0.309 nan 8.210 nan 0.000 0.434 904 F N 3.243 123.161 119.950 -0.054 0.000 2.508 904 F HA 0.633 5.163 4.527 0.005 0.000 0.325 904 F C 0.517 176.328 175.800 0.018 0.000 1.090 904 F CA -0.478 57.496 58.000 -0.043 0.000 0.945 904 F CB 2.361 41.332 39.000 -0.049 0.000 1.156 904 F HN 0.384 nan 8.300 nan 0.000 0.463 905 T N -0.788 113.907 114.554 0.235 0.000 2.906 905 T HA 0.678 5.030 4.350 0.004 0.000 0.295 905 T C -1.493 173.391 174.700 0.306 0.000 1.061 905 T CA -0.767 61.456 62.100 0.203 0.000 1.000 905 T CB 2.428 71.361 68.868 0.109 0.000 1.103 905 T HN 0.515 nan 8.240 nan 0.000 0.486 906 D N 0.933 121.487 120.400 0.257 0.000 2.736 906 D HA 0.326 4.969 4.640 0.004 0.000 0.223 906 D C -0.599 175.843 176.300 0.236 0.000 1.231 906 D CA -0.510 53.654 54.000 0.273 0.000 0.818 906 D CB 2.504 43.441 40.800 0.228 0.000 1.587 906 D HN 0.593 nan 8.370 nan 0.000 0.463 907 I N 1.406 122.116 120.570 0.233 0.000 2.496 907 I HA 0.021 4.193 4.170 0.004 0.000 0.285 907 I C 1.034 177.283 176.117 0.219 0.000 1.080 907 I CA 0.078 61.504 61.300 0.210 0.000 1.404 907 I CB 0.658 38.754 38.000 0.160 0.000 1.403 907 I HN 0.238 nan 8.210 nan 0.000 0.539 908 E N 4.970 125.321 120.200 0.251 0.000 2.376 908 E HA 0.037 4.390 4.350 0.004 0.000 0.266 908 E C 0.122 176.928 176.600 0.343 0.000 1.009 908 E CA 0.088 56.651 56.400 0.271 0.000 0.902 908 E CB 0.481 30.335 29.700 0.256 0.000 0.972 908 E HN 0.728 nan 8.360 nan 0.000 0.439 909 S N 1.992 117.813 115.700 0.202 0.000 3.698 909 S HA -0.224 4.248 4.470 0.004 0.000 0.338 909 S C 0.979 175.647 174.600 0.112 0.000 1.089 909 S CA 0.724 58.982 58.200 0.097 0.000 0.991 909 S CB -1.816 61.434 63.200 0.082 0.000 0.909 909 S HN 0.647 nan 8.310 nan 0.000 0.485 910 S N 0.610 116.409 115.700 0.164 0.000 2.370 910 S HA -0.161 4.311 4.470 0.004 0.000 0.226 910 S C 2.080 176.865 174.600 0.309 0.000 1.033 910 S CA 2.146 60.496 58.200 0.250 0.000 1.011 910 S CB -0.326 63.037 63.200 0.272 0.000 0.852 910 S HN 0.774 nan 8.310 nan 0.000 0.457 911 T N 1.643 116.298 114.554 0.169 0.000 2.652 911 T HA -0.078 4.275 4.350 0.004 0.000 0.267 911 T C 1.958 176.729 174.700 0.119 0.000 1.039 911 T CA 1.539 63.713 62.100 0.125 0.000 1.153 911 T CB -0.608 68.273 68.868 0.022 0.000 0.863 911 T HN 0.520 nan 8.240 nan 0.000 0.428 912 A N 0.645 123.482 122.820 0.029 0.000 1.969 912 A HA 0.078 4.401 4.320 0.004 0.000 0.218 912 A C 2.284 179.927 177.584 0.097 0.000 1.169 912 A CA 1.042 53.084 52.037 0.009 0.000 0.635 912 A CB -0.671 18.202 19.000 -0.212 0.000 0.810 912 A HN 0.504 nan 8.150 nan 0.000 0.445 913 L N -2.783 118.509 121.223 0.114 0.000 2.056 913 L HA -0.187 4.155 4.340 0.004 0.000 0.207 913 L C 2.545 179.423 176.870 0.014 0.000 1.078 913 L CA 1.186 56.066 54.840 0.066 0.000 0.749 913 L CB -0.496 41.553 42.059 -0.017 0.000 0.901 913 L HN 0.589 nan 8.230 nan 0.000 0.433 914 W N -0.155 121.158 121.300 0.023 0.000 2.402 914 W HA -0.143 4.519 4.660 0.004 0.000 0.286 914 W C 2.650 179.158 176.519 -0.018 0.000 1.221 914 W CA 1.178 58.533 57.345 0.016 0.000 1.257 914 W CB -0.185 29.279 29.460 0.007 0.000 1.120 914 W HN 0.098 nan 8.180 nan 0.000 0.551 915 A N -0.095 122.835 122.820 0.182 0.000 1.930 915 A HA 0.003 4.325 4.320 0.004 0.000 0.217 915 A C 2.016 179.581 177.584 -0.031 0.000 1.175 915 A CA 1.976 54.056 52.037 0.073 0.000 0.627 915 A CB -1.100 17.924 19.000 0.040 0.000 0.815 915 A HN 0.162 nan 8.150 nan 0.000 0.443 916 A N -1.845 120.878 122.820 -0.163 0.000 2.021 916 A HA 0.055 4.378 4.320 0.004 0.000 0.216 916 A C 1.040 178.258 177.584 -0.610 0.000 1.163 916 A CA 0.832 52.603 52.037 -0.443 0.000 0.676 916 A CB -0.224 18.346 19.000 -0.718 0.000 0.818 916 A HN 0.544 nan 8.150 nan 0.000 0.453 917 H N -1.105 117.945 119.070 -0.033 0.000 2.439 917 H HA 0.198 4.757 4.556 0.004 0.000 0.230 917 H C -2.187 173.083 175.328 -0.096 0.000 1.420 917 H CA -1.484 54.517 56.048 -0.079 0.000 1.305 917 H CB 0.276 29.953 29.762 -0.141 0.000 1.667 917 H HN 0.373 nan 8.280 nan 0.000 0.515 918 P HA -0.074 nan 4.420 nan 0.000 0.223 918 P C 0.542 177.887 177.300 0.074 0.000 1.151 918 P CA 0.874 64.046 63.100 0.121 0.000 0.787 918 P CB 0.648 32.443 31.700 0.159 0.000 0.788 919 D N -0.947 119.483 120.400 0.050 0.000 2.339 919 D HA 0.123 4.765 4.640 0.004 0.000 0.217 919 D C 1.795 178.097 176.300 0.002 0.000 1.050 919 D CA 0.418 54.440 54.000 0.037 0.000 0.856 919 D CB 0.164 40.989 40.800 0.043 0.000 0.922 919 D HN 0.269 nan 8.370 nan 0.000 0.518 920 L N -0.734 120.466 121.223 -0.038 0.000 2.577 920 L HA 0.131 4.474 4.340 0.004 0.000 0.225 920 L C 2.020 178.792 176.870 -0.164 0.000 1.053 920 L CA 0.007 54.806 54.840 -0.069 0.000 0.866 920 L CB 0.003 42.010 42.059 -0.088 0.000 1.132 920 L HN -0.094 nan 8.230 nan 0.000 0.486 921 M N 0.490 119.866 119.600 -0.374 0.000 2.117 921 M HA -0.061 4.421 4.480 0.004 0.000 0.262 921 M C -0.278 175.710 176.300 -0.520 0.000 1.065 921 M CA 1.848 56.705 55.300 -0.738 0.000 1.114 921 M CB -1.911 29.637 32.600 -1.754 0.000 1.361 921 M HN -0.004 nan 8.290 nan 0.000 0.408 922 P HA -0.145 nan 4.420 nan 0.000 0.215 922 P C 0.926 178.255 177.300 0.049 0.000 1.157 922 P CA 1.380 64.515 63.100 0.060 0.000 0.874 922 P CB -0.078 31.714 31.700 0.154 0.000 0.790 923 D N -1.249 119.167 120.400 0.027 0.000 2.183 923 D HA -0.039 4.604 4.640 0.004 0.000 0.203 923 D C 1.980 178.346 176.300 0.110 0.000 0.969 923 D CA 1.235 55.273 54.000 0.063 0.000 0.842 923 D CB -0.673 40.161 40.800 0.056 0.000 0.957 923 D HN 0.047 nan 8.370 nan 0.000 0.484 924 A N 0.442 123.328 122.820 0.111 0.000 1.898 924 A HA -0.093 4.230 4.320 0.004 0.000 0.216 924 A C 2.430 180.196 177.584 0.302 0.000 1.181 924 A CA 0.995 53.206 52.037 0.290 0.000 0.620 924 A CB -0.559 18.564 19.000 0.205 0.000 0.819 924 A HN 0.138 nan 8.150 nan 0.000 0.442 925 V N -0.130 119.873 119.914 0.147 0.000 2.453 925 V HA -0.172 3.951 4.120 0.004 0.000 0.247 925 V C 3.006 179.248 176.094 0.247 0.000 1.048 925 V CA 1.631 64.050 62.300 0.199 0.000 1.049 925 V CB -1.212 30.712 31.823 0.167 0.000 0.672 925 V HN 0.582 nan 8.190 nan 0.000 0.457 926 A N 0.275 123.178 122.820 0.138 0.000 1.940 926 A HA -0.139 4.184 4.320 0.004 0.000 0.219 926 A C 2.411 180.093 177.584 0.162 0.000 1.176 926 A CA 2.130 54.235 52.037 0.113 0.000 0.631 926 A CB -0.678 18.368 19.000 0.076 0.000 0.814 926 A HN 0.565 nan 8.150 nan 0.000 0.446 927 A N -0.990 121.904 122.820 0.124 0.000 1.898 927 A HA -0.177 4.145 4.320 0.004 0.000 0.216 927 A C 2.103 179.660 177.584 -0.045 0.000 1.181 927 A CA 1.658 53.667 52.037 -0.046 0.000 0.620 927 A CB -0.942 17.918 19.000 -0.232 0.000 0.819 927 A HN 0.792 nan 8.150 nan 0.000 0.442 928 H N -0.500 118.623 119.070 0.089 0.000 2.289 928 H HA -0.242 4.316 4.556 0.004 0.000 0.296 928 H C 1.978 177.537 175.328 0.384 0.000 1.091 928 H CA 2.497 58.716 56.048 0.285 0.000 1.274 928 H CB -0.440 29.697 29.762 0.625 0.000 1.364 928 H HN 0.579 nan 8.280 nan 0.000 0.490 929 H N 0.399 119.728 119.070 0.431 0.000 2.387 929 H HA 0.011 4.569 4.556 0.004 0.000 0.299 929 H C 2.736 178.154 175.328 0.151 0.000 1.090 929 H CA 1.433 57.706 56.048 0.375 0.000 1.332 929 H CB -0.069 29.963 29.762 0.450 0.000 1.386 929 H HN 0.327 nan 8.280 nan 0.000 0.516 930 R N -0.377 120.248 120.500 0.208 0.000 2.081 930 R HA -0.108 4.235 4.340 0.004 0.000 0.235 930 R C 2.284 178.578 176.300 -0.011 0.000 1.131 930 R CA 1.583 57.730 56.100 0.077 0.000 0.960 930 R CB -0.175 30.142 30.300 0.029 0.000 0.856 930 R HN 0.341 nan 8.270 nan 0.000 0.436 931 M N -0.009 119.542 119.600 -0.081 0.000 2.099 931 M HA -0.143 4.339 4.480 0.004 0.000 0.262 931 M C 2.337 178.605 176.300 -0.054 0.000 1.067 931 M CA 1.391 56.633 55.300 -0.097 0.000 1.124 931 M CB -0.187 32.277 32.600 -0.226 0.000 1.353 931 M HN -0.017 nan 8.290 nan 0.000 0.410 932 V N 0.397 120.232 119.914 -0.133 0.000 2.343 932 V HA -0.271 3.851 4.120 0.004 0.000 0.247 932 V C 2.278 178.194 176.094 -0.296 0.000 1.051 932 V CA 1.859 63.934 62.300 -0.375 0.000 1.036 932 V CB -0.749 30.463 31.823 -1.019 0.000 0.654 932 V HN 0.442 nan 8.190 nan 0.000 0.451 933 R N -0.270 120.127 120.500 -0.171 0.000 2.115 933 R HA -0.110 4.233 4.340 0.004 0.000 0.230 933 R C 2.651 178.929 176.300 -0.036 0.000 1.111 933 R CA 1.377 57.444 56.100 -0.054 0.000 0.976 933 R CB -0.485 29.852 30.300 0.061 0.000 0.870 933 R HN 0.488 nan 8.270 nan 0.000 0.445 934 S N 0.938 116.618 115.700 -0.034 0.000 2.368 934 S HA -0.077 4.395 4.470 0.004 0.000 0.225 934 S C 1.903 176.485 174.600 -0.031 0.000 1.030 934 S CA 1.016 59.199 58.200 -0.028 0.000 0.999 934 S CB -0.070 63.113 63.200 -0.028 0.000 0.844 934 S HN 0.220 nan 8.310 nan 0.000 0.459 935 L N 0.735 121.947 121.223 -0.017 0.000 2.093 935 L HA -0.024 4.318 4.340 0.004 0.000 0.208 935 L C 2.393 179.306 176.870 0.072 0.000 1.085 935 L CA 1.064 55.940 54.840 0.059 0.000 0.755 935 L CB -0.544 41.556 42.059 0.069 0.000 0.904 935 L HN 0.345 nan 8.230 nan 0.000 0.435 936 I N 0.074 120.636 120.570 -0.013 0.000 2.208 936 I HA -0.246 3.927 4.170 0.004 0.000 0.245 936 I C 2.555 178.681 176.117 0.015 0.000 1.097 936 I CA 1.588 62.884 61.300 -0.005 0.000 1.363 936 I CB -0.709 37.265 38.000 -0.043 0.000 1.051 936 I HN 0.290 nan 8.210 nan 0.000 0.413 937 G N 0.370 109.165 108.800 -0.009 0.000 2.394 937 G HA2 -0.250 3.712 3.960 0.004 0.000 0.215 937 G HA3 -0.250 3.712 3.960 0.004 0.000 0.215 937 G C 1.701 176.559 174.900 -0.070 0.000 1.165 937 G CA 0.639 45.727 45.100 -0.020 0.000 0.784 937 G HN 0.262 nan 8.290 nan 0.000 0.535 938 R N -0.494 119.923 120.500 -0.139 0.000 2.091 938 R HA -0.086 4.256 4.340 0.004 0.000 0.238 938 R C 1.643 177.657 176.300 -0.476 0.000 1.136 938 R CA 1.341 57.244 56.100 -0.328 0.000 0.959 938 R CB -0.496 29.523 30.300 -0.467 0.000 0.856 938 R HN 0.455 nan 8.270 nan 0.000 0.437 939 Y N 0.631 120.901 120.300 -0.049 0.000 2.470 939 Y HA 0.259 4.812 4.550 0.005 0.000 0.284 939 Y C 0.011 175.888 175.900 -0.039 0.000 1.188 939 Y CA -0.089 57.977 58.100 -0.056 0.000 1.269 939 Y CB 0.364 38.770 38.460 -0.090 0.000 1.094 939 Y HN 0.007 nan 8.280 nan 0.000 0.518 940 K N -1.300 119.122 120.400 0.037 0.000 3.069 940 K HA -0.229 4.093 4.320 0.004 0.000 0.267 940 K C -0.115 176.520 176.600 0.059 0.000 1.082 940 K CA 0.379 56.689 56.287 0.038 0.000 0.782 940 K CB -2.354 30.161 32.500 0.024 0.000 1.230 940 K HN 0.320 nan 8.250 nan 0.000 0.488 941 C N -0.466 118.876 119.300 0.071 0.000 2.590 941 C HA 0.521 4.983 4.460 0.004 0.000 0.354 941 C C 0.399 175.470 174.990 0.135 0.000 1.622 941 C CA -0.702 58.357 59.018 0.067 0.000 2.050 941 C CB 0.245 27.998 27.740 0.023 0.000 1.960 941 C HN 0.419 nan 8.230 nan 0.000 0.550 942 Y N 0.468 120.749 120.300 -0.031 0.000 2.373 942 Y HA 0.378 4.931 4.550 0.004 0.000 0.336 942 Y C -0.239 175.666 175.900 0.008 0.000 0.979 942 Y CA -0.529 57.573 58.100 0.004 0.000 1.080 942 Y CB 0.762 39.231 38.460 0.014 0.000 1.190 942 Y HN 0.759 nan 8.280 nan 0.000 0.446 943 E N 4.806 124.765 120.200 -0.402 0.000 2.217 943 E HA 0.252 4.605 4.350 0.004 0.000 0.279 943 E C -0.336 175.938 176.600 -0.543 0.000 1.068 943 E CA -0.087 56.127 56.400 -0.309 0.000 0.882 943 E CB 0.916 30.536 29.700 -0.134 0.000 1.039 943 E HN 0.759 nan 8.360 nan 0.000 0.418 944 V N 5.206 124.972 119.914 -0.247 0.000 2.300 944 V HA -0.041 4.082 4.120 0.004 0.000 0.241 944 V C 0.577 176.621 176.094 -0.083 0.000 1.034 944 V CA 1.383 63.634 62.300 -0.080 0.000 1.021 944 V CB -0.502 31.362 31.823 0.068 0.000 0.662 944 V HN 0.762 nan 8.190 nan 0.000 0.458 945 K N -1.079 119.267 120.400 -0.090 0.000 2.607 945 K HA 0.453 4.776 4.320 0.004 0.000 0.287 945 K C -1.678 174.867 176.600 -0.092 0.000 0.996 945 K CA -0.525 55.732 56.287 -0.050 0.000 0.876 945 K CB 1.908 34.441 32.500 0.055 0.000 1.496 945 K HN 0.043 nan 8.250 nan 0.000 0.415 946 T N 0.770 115.251 114.554 -0.123 0.000 2.886 946 T HA 0.484 4.837 4.350 0.004 0.000 0.292 946 T C -1.237 173.442 174.700 -0.035 0.000 1.012 946 T CA -0.691 61.271 62.100 -0.229 0.000 0.982 946 T CB 1.742 70.241 68.868 -0.616 0.000 1.018 946 T HN 0.372 nan 8.240 nan 0.000 0.451 947 V N 2.905 122.837 119.914 0.031 0.000 2.447 947 V HA 0.704 4.827 4.120 0.004 0.000 0.292 947 V C 0.923 177.017 176.094 0.001 0.000 1.021 947 V CA 0.220 62.502 62.300 -0.030 0.000 0.850 947 V CB 0.604 32.315 31.823 -0.187 0.000 1.005 947 V HN 1.304 nan 8.190 nan 0.000 0.426 948 G N 5.670 114.478 108.800 0.013 0.000 2.591 948 G HA2 -0.330 3.633 3.960 0.004 0.000 0.298 948 G HA3 -0.330 3.633 3.960 0.004 0.000 0.298 948 G C 0.339 175.362 174.900 0.206 0.000 1.195 948 G CA 0.876 46.009 45.100 0.055 0.000 0.989 948 G HN 1.081 nan 8.290 nan 0.000 0.551 949 D N -0.088 120.462 120.400 0.250 0.000 2.340 949 D HA 0.426 5.068 4.640 0.004 0.000 0.217 949 D C 0.834 177.378 176.300 0.407 0.000 1.081 949 D CA 0.651 54.896 54.000 0.409 0.000 0.842 949 D CB 0.367 41.308 40.800 0.236 0.000 0.934 949 D HN 0.428 nan 8.370 nan 0.000 0.511 950 S N 0.364 116.239 115.700 0.293 0.000 2.465 950 S HA 0.320 4.793 4.470 0.004 0.000 0.279 950 S C -0.575 174.213 174.600 0.313 0.000 1.201 950 S CA -0.614 57.823 58.200 0.395 0.000 1.053 950 S CB 0.217 63.699 63.200 0.471 0.000 0.953 950 S HN 0.125 nan 8.310 nan 0.000 0.488 951 F N 2.358 122.420 119.950 0.186 0.000 2.422 951 F HA 0.525 5.054 4.527 0.004 0.000 0.333 951 F C 0.328 175.984 175.800 -0.239 0.000 1.095 951 F CA -0.746 57.243 58.000 -0.018 0.000 1.038 951 F CB 1.376 40.303 39.000 -0.121 0.000 1.156 951 F HN 0.357 nan 8.300 nan 0.000 0.483 952 M N 5.519 124.966 119.600 -0.256 0.000 2.190 952 M HA 0.605 5.088 4.480 0.004 0.000 0.312 952 M C -1.904 174.151 176.300 -0.409 0.000 0.990 952 M CA -0.191 54.636 55.300 -0.789 0.000 0.927 952 M CB 0.965 32.974 32.600 -0.984 0.000 1.571 952 M HN 0.528 nan 8.290 nan 0.000 0.427 953 I N 3.931 124.248 120.570 -0.422 0.000 2.545 953 I HA 0.702 4.874 4.170 0.004 0.000 0.292 953 I C -0.500 175.470 176.117 -0.244 0.000 1.040 953 I CA -0.691 60.474 61.300 -0.224 0.000 1.068 953 I CB 2.226 40.125 38.000 -0.169 0.000 1.251 953 I HN 0.794 nan 8.210 nan 0.000 0.424 954 A N 3.881 126.611 122.820 -0.150 0.000 2.337 954 A HA 0.868 5.191 4.320 0.004 0.000 0.331 954 A C -0.669 176.839 177.584 -0.127 0.000 1.137 954 A CA -0.525 51.368 52.037 -0.239 0.000 0.807 954 A CB 1.804 20.527 19.000 -0.462 0.000 1.250 954 A HN 0.575 nan 8.150 nan 0.000 0.468 955 S N -0.026 115.578 115.700 -0.160 0.000 2.548 955 S HA 0.384 4.857 4.470 0.004 0.000 0.276 955 S C 0.253 174.791 174.600 -0.104 0.000 1.129 955 S CA -0.610 57.533 58.200 -0.094 0.000 0.931 955 S CB 1.275 64.426 63.200 -0.082 0.000 1.068 955 S HN 0.625 nan 8.310 nan 0.000 0.480 956 K N 1.458 121.813 120.400 -0.075 0.000 2.439 956 K HA 0.072 4.395 4.320 0.004 0.000 0.197 956 K C 0.405 176.977 176.600 -0.048 0.000 1.041 956 K CA 0.429 56.675 56.287 -0.068 0.000 0.970 956 K CB 0.150 32.615 32.500 -0.057 0.000 0.773 956 K HN 0.393 nan 8.250 nan 0.000 0.479 957 S N 0.362 116.042 115.700 -0.033 0.000 2.519 957 S HA 0.286 4.759 4.470 0.004 0.000 0.309 957 S C -2.343 172.250 174.600 -0.012 0.000 1.100 957 S CA -1.975 56.221 58.200 -0.007 0.000 1.059 957 S CB 1.448 64.667 63.200 0.032 0.000 1.008 957 S HN -0.206 nan 8.310 nan 0.000 0.478 958 P HA 0.005 nan 4.420 nan 0.000 0.217 958 P C 1.062 178.384 177.300 0.037 0.000 1.151 958 P CA 0.563 63.656 63.100 -0.013 0.000 0.828 958 P CB 0.008 31.692 31.700 -0.026 0.000 0.788 959 F N 0.792 120.691 119.950 -0.084 0.000 2.234 959 F HA -0.024 4.505 4.527 0.005 0.000 0.299 959 F C 2.143 177.887 175.800 -0.094 0.000 1.087 959 F CA 1.016 58.966 58.000 -0.083 0.000 1.340 959 F CB -0.914 38.047 39.000 -0.065 0.000 1.031 959 F HN -0.155 nan 8.300 nan 0.000 0.500 960 A N 0.132 122.917 122.820 -0.058 0.000 1.930 960 A HA -0.013 4.310 4.320 0.004 0.000 0.217 960 A C 2.427 179.841 177.584 -0.283 0.000 1.175 960 A CA 1.608 53.556 52.037 -0.148 0.000 0.627 960 A CB -1.424 17.594 19.000 0.029 0.000 0.815 960 A HN 0.418 nan 8.150 nan 0.000 0.443 961 A N -0.599 122.106 122.820 -0.192 0.000 1.898 961 A HA 0.025 4.348 4.320 0.004 0.000 0.216 961 A C 2.214 179.636 177.584 -0.269 0.000 1.181 961 A CA 1.700 53.616 52.037 -0.202 0.000 0.620 961 A CB -0.855 18.066 19.000 -0.131 0.000 0.819 961 A HN 0.359 nan 8.150 nan 0.000 0.442 962 V N 0.085 119.840 119.914 -0.265 0.000 2.358 962 V HA -0.312 3.811 4.120 0.004 0.000 0.246 962 V C 2.632 178.465 176.094 -0.434 0.000 1.047 962 V CA 2.246 64.386 62.300 -0.267 0.000 1.035 962 V CB -0.905 30.818 31.823 -0.167 0.000 0.658 962 V HN 0.650 nan 8.190 nan 0.000 0.452 963 Q N -0.539 118.847 119.800 -0.691 0.000 2.124 963 Q HA -0.203 4.140 4.340 0.004 0.000 0.202 963 Q C 2.309 177.749 176.000 -0.935 0.000 0.977 963 Q CA 1.769 57.070 55.803 -0.837 0.000 0.850 963 Q CB -0.267 27.842 28.738 -1.049 0.000 0.901 963 Q HN 0.615 nan 8.270 nan 0.000 0.429 964 L N 0.354 120.993 121.223 -0.974 0.000 2.017 964 L HA -0.193 4.150 4.340 0.004 0.000 0.208 964 L C 2.294 178.945 176.870 -0.366 0.000 1.073 964 L CA 1.484 55.929 54.840 -0.658 0.000 0.745 964 L CB -0.355 41.484 42.059 -0.367 0.000 0.894 964 L HN 0.194 nan 8.230 nan 0.000 0.432 965 A N -0.777 121.855 122.820 -0.314 0.000 1.933 965 A HA -0.290 4.032 4.320 0.004 0.000 0.218 965 A C 2.223 179.683 177.584 -0.206 0.000 1.175 965 A CA 1.823 53.724 52.037 -0.228 0.000 0.628 965 A CB -0.673 18.219 19.000 -0.179 0.000 0.814 965 A HN 0.673 nan 8.150 nan 0.000 0.444 966 Q N -0.462 119.206 119.800 -0.220 0.000 2.050 966 Q HA -0.255 4.088 4.340 0.004 0.000 0.202 966 Q C 2.016 177.931 176.000 -0.141 0.000 0.980 966 Q CA 2.063 57.766 55.803 -0.166 0.000 0.840 966 Q CB -0.205 28.433 28.738 -0.167 0.000 0.898 966 Q HN 0.696 nan 8.270 nan 0.000 0.424 967 E N 0.260 120.367 120.200 -0.155 0.000 2.153 967 E HA -0.183 4.170 4.350 0.004 0.000 0.194 967 E C 1.933 178.510 176.600 -0.039 0.000 0.988 967 E CA 0.946 57.312 56.400 -0.058 0.000 0.811 967 E CB -0.285 29.440 29.700 0.042 0.000 0.746 967 E HN 0.511 nan 8.360 nan 0.000 0.466 968 L N 0.087 121.254 121.223 -0.093 0.000 2.017 968 L HA -0.247 4.096 4.340 0.004 0.000 0.208 968 L C 2.234 179.039 176.870 -0.107 0.000 1.073 968 L CA 1.429 56.208 54.840 -0.102 0.000 0.745 968 L CB -0.252 41.652 42.059 -0.259 0.000 0.894 968 L HN 0.212 nan 8.230 nan 0.000 0.432 969 Q N -0.049 119.659 119.800 -0.154 0.000 2.084 969 Q HA -0.200 4.143 4.340 0.004 0.000 0.202 969 Q C 2.307 178.247 176.000 -0.100 0.000 0.978 969 Q CA 1.787 57.509 55.803 -0.135 0.000 0.844 969 Q CB -0.439 28.213 28.738 -0.143 0.000 0.898 969 Q HN 0.573 nan 8.270 nan 0.000 0.426 970 L N -0.457 120.680 121.223 -0.143 0.000 2.027 970 L HA -0.190 4.153 4.340 0.004 0.000 0.206 970 L C 2.763 179.343 176.870 -0.483 0.000 1.074 970 L CA 0.857 55.503 54.840 -0.324 0.000 0.745 970 L CB -0.634 41.318 42.059 -0.179 0.000 0.898 970 L HN 0.215 nan 8.230 nan 0.000 0.433 971 C N -0.498 118.738 119.300 -0.107 0.000 2.413 971 C HA -0.204 4.258 4.460 0.004 0.000 0.276 971 C C 2.699 177.762 174.990 0.121 0.000 1.236 971 C CA 0.674 59.711 59.018 0.031 0.000 1.735 971 C CB -0.937 26.881 27.740 0.131 0.000 2.031 971 C HN 0.406 nan 8.230 nan 0.000 0.474 972 F N 0.405 120.360 119.950 0.008 0.000 2.186 972 F HA -0.062 4.468 4.527 0.004 0.000 0.299 972 F C 2.095 178.088 175.800 0.321 0.000 1.090 972 F CA 1.227 59.380 58.000 0.254 0.000 1.307 972 F CB -0.936 38.240 39.000 0.294 0.000 1.019 972 F HN 0.119 nan 8.300 nan 0.000 0.489 973 L N -0.436 120.929 121.223 0.237 0.000 2.083 973 L HA -0.201 4.141 4.340 0.004 0.000 0.209 973 L C 2.102 179.114 176.870 0.236 0.000 1.083 973 L CA 2.093 57.028 54.840 0.160 0.000 0.752 973 L CB -0.861 41.154 42.059 -0.073 0.000 0.899 973 L HN 0.247 nan 8.230 nan 0.000 0.433 974 H N -2.967 116.206 119.070 0.173 0.000 2.512 974 H HA -0.012 4.547 4.556 0.004 0.000 0.279 974 H C 0.292 175.651 175.328 0.052 0.000 0.999 974 H CA 0.223 56.327 56.048 0.093 0.000 1.283 974 H CB -0.097 29.698 29.762 0.056 0.000 1.421 974 H HN 0.389 nan 8.280 nan 0.000 0.554 975 H N 1.411 120.485 119.070 0.007 0.000 2.897 975 H HA -0.029 4.529 4.556 0.004 0.000 0.347 975 H C -0.258 174.866 175.328 -0.340 0.000 1.068 975 H CA -0.298 55.563 56.048 -0.311 0.000 1.426 975 H CB 0.435 29.736 29.762 -0.769 0.000 1.410 975 H HN 0.125 nan 8.280 nan 0.000 0.597 976 D N 4.030 123.906 120.400 -0.873 0.000 2.380 976 D HA -0.007 4.636 4.640 0.004 0.000 0.230 976 D C -0.184 175.671 176.300 -0.741 0.000 1.154 976 D CA -0.367 53.307 54.000 -0.543 0.000 0.859 976 D CB 0.007 40.589 40.800 -0.365 0.000 1.045 976 D HN 0.604 nan 8.370 nan 0.000 0.495 977 W N 2.655 123.875 121.300 -0.132 0.000 2.905 977 W HA 0.196 4.859 4.660 0.005 0.000 0.251 977 W C 1.987 178.491 176.519 -0.026 0.000 1.305 977 W CA 0.266 57.618 57.345 0.013 0.000 1.465 977 W CB 0.238 29.761 29.460 0.104 0.000 1.122 977 W HN 0.696 nan 8.180 nan 0.000 0.659 978 G N 0.657 109.508 108.800 0.084 0.000 2.153 978 G HA2 -0.268 3.695 3.960 0.004 0.000 0.252 978 G HA3 -0.268 3.695 3.960 0.004 0.000 0.252 978 G C 0.161 175.098 174.900 0.063 0.000 0.994 978 G CA 0.774 45.899 45.100 0.042 0.000 0.698 978 G HN 0.306 nan 8.290 nan 0.000 0.521 979 T N -1.614 113.000 114.554 0.099 0.000 2.886 979 T HA 0.536 4.889 4.350 0.004 0.000 0.330 979 T C 0.005 174.734 174.700 0.048 0.000 1.488 979 T CA 0.008 62.133 62.100 0.043 0.000 1.054 979 T CB 0.927 69.788 68.868 -0.011 0.000 1.348 979 T HN -0.025 nan 8.240 nan 0.000 0.489 980 N N 1.393 120.093 118.700 0.001 0.000 2.205 980 N HA 0.232 4.975 4.740 0.004 0.000 0.201 980 N C 1.611 177.075 175.510 -0.076 0.000 1.128 980 N CA 0.549 53.597 53.050 -0.003 0.000 0.867 980 N CB 0.589 39.072 38.487 -0.006 0.000 0.996 980 N HN 0.661 nan 8.380 nan 0.000 0.503 981 A N 0.786 123.515 122.820 -0.151 0.000 1.930 981 A HA -0.017 4.306 4.320 0.004 0.000 0.217 981 A C 2.197 179.559 177.584 -0.371 0.000 1.175 981 A CA 0.833 52.705 52.037 -0.276 0.000 0.627 981 A CB -0.425 18.304 19.000 -0.452 0.000 0.815 981 A HN 0.182 nan 8.150 nan 0.000 0.443 982 L N -0.530 120.476 121.223 -0.361 0.000 2.093 982 L HA -0.165 4.178 4.340 0.004 0.000 0.208 982 L C 2.110 178.904 176.870 -0.126 0.000 1.085 982 L CA 1.461 56.117 54.840 -0.306 0.000 0.755 982 L CB -0.439 41.458 42.059 -0.270 0.000 0.904 982 L HN 0.397 nan 8.230 nan 0.000 0.435 983 D N -0.130 120.271 120.400 0.002 0.000 2.117 983 D HA -0.181 4.462 4.640 0.004 0.000 0.198 983 D C 1.523 177.797 176.300 -0.042 0.000 0.982 983 D CA 1.344 55.419 54.000 0.125 0.000 0.828 983 D CB -0.043 40.867 40.800 0.183 0.000 0.967 983 D HN 0.346 nan 8.370 nan 0.000 0.464 984 D N 0.434 120.761 120.400 -0.122 0.000 2.117 984 D HA -0.082 4.561 4.640 0.004 0.000 0.197 984 D C 2.179 178.332 176.300 -0.246 0.000 0.987 984 D CA 0.672 54.571 54.000 -0.167 0.000 0.829 984 D CB -0.274 40.450 40.800 -0.128 0.000 0.961 984 D HN -0.017 nan 8.370 nan 0.000 0.460 985 S N -0.385 115.124 115.700 -0.318 0.000 2.356 985 S HA -0.144 4.329 4.470 0.004 0.000 0.223 985 S C 1.954 175.909 174.600 -1.075 0.000 1.032 985 S CA 0.708 58.485 58.200 -0.705 0.000 1.005 985 S CB -0.426 62.408 63.200 -0.609 0.000 0.867 985 S HN 0.388 nan 8.310 nan 0.000 0.449 986 Y N 1.575 121.573 120.300 -0.503 0.000 2.181 986 Y HA -0.114 4.438 4.550 0.004 0.000 0.288 986 Y C 2.719 178.488 175.900 -0.219 0.000 1.146 986 Y CA 1.047 58.994 58.100 -0.255 0.000 1.164 986 Y CB -0.104 38.319 38.460 -0.063 0.000 0.982 986 Y HN 0.125 nan 8.280 nan 0.000 0.515 987 R N 0.217 120.674 120.500 -0.071 0.000 2.081 987 R HA -0.185 4.157 4.340 0.004 0.000 0.235 987 R C 2.018 178.249 176.300 -0.115 0.000 1.131 987 R CA 1.816 57.847 56.100 -0.115 0.000 0.960 987 R CB -0.331 29.858 30.300 -0.185 0.000 0.856 987 R HN 0.473 nan 8.270 nan 0.000 0.436 988 E N 0.061 120.144 120.200 -0.194 0.000 2.077 988 E HA -0.168 4.184 4.350 0.004 0.000 0.193 988 E C 1.810 178.416 176.600 0.010 0.000 0.989 988 E CA 1.294 57.619 56.400 -0.125 0.000 0.800 988 E CB -0.177 29.409 29.700 -0.190 0.000 0.746 988 E HN 0.350 nan 8.360 nan 0.000 0.452 989 F N 1.388 121.345 119.950 0.012 0.000 2.126 989 F HA -0.204 4.326 4.527 0.004 0.000 0.299 989 F C 2.347 178.156 175.800 0.014 0.000 1.096 989 F CA 0.695 58.702 58.000 0.011 0.000 1.255 989 F CB -0.193 38.831 39.000 0.040 0.000 0.997 989 F HN 0.020 nan 8.300 nan 0.000 0.479 990 E N 0.457 120.792 120.200 0.225 0.000 2.077 990 E HA -0.210 4.142 4.350 0.004 0.000 0.193 990 E C 1.968 178.685 176.600 0.194 0.000 0.989 990 E CA 1.348 57.884 56.400 0.226 0.000 0.800 990 E CB -0.262 29.529 29.700 0.151 0.000 0.746 990 E HN 0.537 nan 8.360 nan 0.000 0.452 991 E N 0.838 121.094 120.200 0.092 0.000 2.077 991 E HA -0.214 4.139 4.350 0.004 0.000 0.193 991 E C 2.203 178.865 176.600 0.104 0.000 0.989 991 E CA 0.997 57.453 56.400 0.094 0.000 0.800 991 E CB -0.021 29.721 29.700 0.070 0.000 0.746 991 E HN 0.304 nan 8.360 nan 0.000 0.452 992 Q N 0.210 120.063 119.800 0.089 0.000 2.119 992 Q HA -0.124 4.219 4.340 0.004 0.000 0.201 992 Q C 2.220 178.228 176.000 0.014 0.000 0.972 992 Q CA 0.739 56.578 55.803 0.061 0.000 0.847 992 Q CB -0.145 28.638 28.738 0.074 0.000 0.903 992 Q HN 0.128 nan 8.270 nan 0.000 0.433 993 R N 0.606 121.084 120.500 -0.038 0.000 2.152 993 R HA -0.094 4.248 4.340 0.004 0.000 0.232 993 R C 1.883 178.075 176.300 -0.180 0.000 1.117 993 R CA 1.010 56.978 56.100 -0.219 0.000 0.981 993 R CB -0.115 29.896 30.300 -0.481 0.000 0.870 993 R HN 0.205 nan 8.270 nan 0.000 0.451 994 A N 0.623 123.482 122.820 0.066 0.000 2.168 994 A HA -0.076 4.246 4.320 0.004 0.000 0.215 994 A C 1.562 179.213 177.584 0.112 0.000 1.152 994 A CA 0.858 53.034 52.037 0.232 0.000 0.716 994 A CB -0.113 19.062 19.000 0.292 0.000 0.794 994 A HN 0.331 nan 8.150 nan 0.000 0.465 995 E N -0.453 119.779 120.200 0.054 0.000 2.076 995 E HA -0.073 4.280 4.350 0.004 0.000 0.190 995 E C 2.044 178.655 176.600 0.019 0.000 0.979 995 E CA 1.228 57.650 56.400 0.037 0.000 0.807 995 E CB -0.508 29.207 29.700 0.024 0.000 0.761 995 E HN 0.546 nan 8.360 nan 0.000 0.454 996 G N 0.716 109.511 108.800 -0.008 0.000 2.683 996 G HA2 -0.061 3.902 3.960 0.004 0.000 0.213 996 G HA3 -0.061 3.902 3.960 0.004 0.000 0.213 996 G C 0.483 175.373 174.900 -0.016 0.000 1.142 996 G CA -0.127 44.961 45.100 -0.020 0.000 0.793 996 G HN 0.050 nan 8.290 nan 0.000 0.534 997 E N -0.381 119.814 120.200 -0.007 0.000 2.182 997 E HA 0.278 4.630 4.350 0.004 0.000 0.258 997 E C -0.199 176.461 176.600 0.100 0.000 0.879 997 E CA -0.659 55.763 56.400 0.036 0.000 0.754 997 E CB 1.447 31.160 29.700 0.021 0.000 1.162 997 E HN 0.091 nan 8.360 nan 0.000 0.419 998 C N 2.195 121.541 119.300 0.077 0.000 2.594 998 C HA 0.024 4.487 4.460 0.004 0.000 0.265 998 C C 1.915 176.955 174.990 0.083 0.000 1.351 998 C CA -0.061 59.002 59.018 0.075 0.000 1.744 998 C CB -0.515 27.253 27.740 0.047 0.000 1.890 998 C HN 0.792 nan 8.230 nan 0.000 0.551 999 E N -0.410 119.848 120.200 0.096 0.000 2.474 999 E HA -0.018 4.335 4.350 0.004 0.000 0.194 999 E C -0.112 176.561 176.600 0.121 0.000 1.041 999 E CA -0.115 56.337 56.400 0.086 0.000 0.874 999 E CB 0.186 29.930 29.700 0.073 0.000 0.914 999 E HN 0.713 nan 8.360 nan 0.000 0.498 1000 Y N 0.769 121.081 120.300 0.020 0.000 2.320 1000 Y HA 0.269 4.822 4.550 0.004 0.000 0.334 1000 Y C -0.784 175.132 175.900 0.026 0.000 1.055 1000 Y CA 0.007 58.120 58.100 0.023 0.000 1.143 1000 Y CB 1.528 40.001 38.460 0.022 0.000 1.193 1000 Y HN -0.281 nan 8.280 nan 0.000 0.477 1001 T N 8.662 122.959 114.554 -0.428 0.000 2.824 1001 T HA 0.338 4.691 4.350 0.004 0.000 0.282 1001 T C -2.779 171.582 174.700 -0.565 0.000 0.993 1001 T CA -1.576 60.356 62.100 -0.279 0.000 0.967 1001 T CB 1.547 70.320 68.868 -0.159 0.000 0.960 1001 T HN 0.440 nan 8.240 nan 0.000 0.441 1002 P HA 0.147 nan 4.420 nan 0.000 0.263 1002 P C -1.971 175.165 177.300 -0.274 0.000 1.195 1002 P CA -0.918 62.025 63.100 -0.263 0.000 0.762 1002 P CB 0.387 31.940 31.700 -0.246 0.000 0.799 1003 P HA -0.079 nan 4.420 nan 0.000 0.221 1003 P C 1.064 178.256 177.300 -0.181 0.000 1.155 1003 P CA 1.364 64.336 63.100 -0.213 0.000 0.812 1003 P CB 0.214 31.786 31.700 -0.213 0.000 0.801 1004 T N -5.577 108.835 114.554 -0.236 0.000 2.958 1004 T HA 0.364 4.716 4.350 0.004 0.000 0.256 1004 T C 1.708 176.360 174.700 -0.080 0.000 0.983 1004 T CA 0.446 62.450 62.100 -0.161 0.000 0.924 1004 T CB -0.644 67.969 68.868 -0.425 0.000 1.136 1004 T HN -0.089 nan 8.240 nan 0.000 0.506 1005 A N 1.505 124.179 122.820 -0.242 0.000 2.070 1005 A HA -0.034 4.289 4.320 0.004 0.000 0.220 1005 A C 1.785 179.199 177.584 -0.283 0.000 1.159 1005 A CA 1.110 52.954 52.037 -0.322 0.000 0.656 1005 A CB -0.719 17.998 19.000 -0.471 0.000 0.800 1005 A HN 0.686 nan 8.150 nan 0.000 0.453 1006 H N -1.617 117.445 119.070 -0.013 0.000 2.542 1006 H HA 0.338 4.896 4.556 0.005 0.000 0.283 1006 H C -0.031 175.307 175.328 0.015 0.000 1.059 1006 H CA -0.380 55.663 56.048 -0.009 0.000 1.162 1006 H CB -0.309 29.449 29.762 -0.007 0.000 1.539 1006 H HN 0.432 nan 8.280 nan 0.000 0.543 1007 M N 1.505 121.178 119.600 0.121 0.000 2.238 1007 M HA -0.015 4.468 4.480 0.004 0.000 0.350 1007 M C 0.796 177.171 176.300 0.124 0.000 1.321 1007 M CA 0.279 55.667 55.300 0.148 0.000 1.097 1007 M CB 0.681 33.433 32.600 0.253 0.000 1.713 1007 M HN 0.135 nan 8.290 nan 0.000 0.455 1008 D N 4.740 125.202 120.400 0.104 0.000 2.506 1008 D HA -0.038 4.604 4.640 0.004 0.000 0.234 1008 D C -1.828 174.540 176.300 0.114 0.000 1.143 1008 D CA -0.917 53.133 54.000 0.082 0.000 0.871 1008 D CB 1.101 41.942 40.800 0.068 0.000 1.190 1008 D HN 0.316 nan 8.370 nan 0.000 0.459 1009 P HA -0.138 nan 4.420 nan 0.000 0.217 1009 P C 0.923 178.314 177.300 0.151 0.000 1.148 1009 P CA 1.034 64.203 63.100 0.114 0.000 0.828 1009 P CB 0.243 31.977 31.700 0.057 0.000 0.783 1010 E N -0.777 119.488 120.200 0.108 0.000 2.107 1010 E HA -0.077 4.276 4.350 0.004 0.000 0.191 1010 E C 2.001 178.666 176.600 0.108 0.000 0.982 1010 E CA 0.994 57.451 56.400 0.095 0.000 0.809 1010 E CB -0.553 29.186 29.700 0.064 0.000 0.756 1010 E HN 0.145 nan 8.360 nan 0.000 0.459 1011 V N 0.746 120.732 119.914 0.120 0.000 2.283 1011 V HA -0.247 3.876 4.120 0.004 0.000 0.243 1011 V C 2.182 178.373 176.094 0.160 0.000 1.039 1011 V CA 1.681 64.050 62.300 0.115 0.000 1.016 1011 V CB -0.662 31.228 31.823 0.113 0.000 0.650 1011 V HN 0.235 nan 8.190 nan 0.000 0.449 1012 Y N 1.192 121.556 120.300 0.105 0.000 2.207 1012 Y HA -0.256 4.297 4.550 0.004 0.000 0.287 1012 Y C 2.629 178.633 175.900 0.174 0.000 1.156 1012 Y CA 1.991 60.192 58.100 0.168 0.000 1.182 1012 Y CB -0.146 38.386 38.460 0.120 0.000 0.979 1012 Y HN 0.203 nan 8.280 nan 0.000 0.521 1013 S N -0.158 115.704 115.700 0.271 0.000 2.555 1013 S HA -0.029 4.444 4.470 0.004 0.000 0.230 1013 S C 1.619 176.272 174.600 0.088 0.000 0.978 1013 S CA 0.620 58.938 58.200 0.198 0.000 0.934 1013 S CB -0.186 63.144 63.200 0.216 0.000 0.766 1013 S HN 0.453 nan 8.310 nan 0.000 0.533 1014 R N -0.077 120.448 120.500 0.042 0.000 2.290 1014 R HA 0.326 4.668 4.340 0.004 0.000 0.197 1014 R C 1.161 177.415 176.300 -0.077 0.000 0.913 1014 R CA 0.363 56.465 56.100 0.005 0.000 1.040 1014 R CB 0.170 30.474 30.300 0.007 0.000 0.992 1014 R HN 0.328 nan 8.270 nan 0.000 0.500 1015 L N -2.244 118.877 121.223 -0.170 0.000 2.803 1015 L HA 0.290 4.633 4.340 0.004 0.000 0.246 1015 L C -0.391 176.024 176.870 -0.759 0.000 1.100 1015 L CA -0.063 54.516 54.840 -0.435 0.000 0.919 1015 L CB 0.537 42.358 42.059 -0.396 0.000 1.285 1015 L HN 0.051 nan 8.230 nan 0.000 0.522 1016 W N -0.200 120.865 121.300 -0.392 0.000 3.256 1016 W HA 0.509 5.172 4.660 0.004 0.000 0.324 1016 W C -0.794 175.577 176.519 -0.246 0.000 1.196 1016 W CA -0.459 56.621 57.345 -0.443 0.000 1.206 1016 W CB 1.519 30.423 29.460 -0.926 0.000 1.385 1016 W HN -0.253 nan 8.180 nan 0.000 0.522 1017 N N 1.515 120.352 118.700 0.228 0.000 2.929 1017 N HA 0.465 5.208 4.740 0.004 0.000 0.245 1017 N C -0.184 175.444 175.510 0.197 0.000 1.081 1017 N CA 0.824 54.050 53.050 0.294 0.000 1.048 1017 N CB 0.981 39.672 38.487 0.341 0.000 1.629 1017 N HN 0.950 nan 8.380 nan 0.000 0.598 1018 G N 1.531 110.308 108.800 -0.039 0.000 2.593 1018 G HA2 -0.222 3.741 3.960 0.004 0.000 0.237 1018 G HA3 -0.222 3.741 3.960 0.004 0.000 0.237 1018 G C -0.760 173.891 174.900 -0.415 0.000 1.312 1018 G CA -0.247 44.404 45.100 -0.750 0.000 0.896 1018 G HN 0.702 nan 8.290 nan 0.000 0.574 1019 L N 0.638 121.383 121.223 -0.796 0.000 2.525 1019 L HA 0.265 4.607 4.340 0.004 0.000 0.278 1019 L C 1.295 178.252 176.870 0.144 0.000 1.218 1019 L CA 0.290 55.068 54.840 -0.104 0.000 0.878 1019 L CB 0.199 42.194 42.059 -0.106 0.000 1.127 1019 L HN 0.471 nan 8.230 nan 0.000 0.492 1020 R N 2.843 123.442 120.500 0.165 0.000 2.229 1020 R HA 0.470 4.812 4.340 0.004 0.000 0.332 1020 R C -1.047 175.311 176.300 0.097 0.000 0.989 1020 R CA -0.595 55.532 56.100 0.044 0.000 0.842 1020 R CB 1.618 31.727 30.300 -0.318 0.000 1.119 1020 R HN 0.324 nan 8.270 nan 0.000 0.456 1021 V N 4.807 124.745 119.914 0.040 0.000 2.398 1021 V HA 0.339 4.462 4.120 0.004 0.000 0.286 1021 V C 0.259 176.354 176.094 0.000 0.000 1.026 1021 V CA -0.848 61.462 62.300 0.016 0.000 0.868 1021 V CB 1.440 33.154 31.823 -0.182 0.000 0.982 1021 V HN 0.742 nan 8.190 nan 0.000 0.443 1022 R N 3.877 124.405 120.500 0.047 0.000 2.404 1022 R HA 0.830 5.173 4.340 0.004 0.000 0.291 1022 R C -1.399 174.913 176.300 0.021 0.000 1.025 1022 R CA -0.599 55.514 56.100 0.021 0.000 0.991 1022 R CB 1.402 31.729 30.300 0.046 0.000 1.053 1022 R HN 0.360 nan 8.270 nan 0.000 0.479 1023 V N 1.284 121.189 119.914 -0.016 0.000 2.760 1023 V HA 0.693 4.815 4.120 0.004 0.000 0.309 1023 V C -0.053 176.050 176.094 0.015 0.000 1.077 1023 V CA -0.680 61.619 62.300 -0.001 0.000 0.910 1023 V CB 2.187 33.972 31.823 -0.063 0.000 1.008 1023 V HN 1.016 nan 8.190 nan 0.000 0.424 1024 G N 3.307 112.152 108.800 0.075 0.000 2.524 1024 G HA2 0.842 4.805 3.960 0.004 0.000 0.310 1024 G HA3 0.842 4.805 3.960 0.004 0.000 0.310 1024 G C -1.407 173.563 174.900 0.116 0.000 1.279 1024 G CA -0.573 44.578 45.100 0.085 0.000 0.974 1024 G HN 0.591 nan 8.290 nan 0.000 0.484 1025 I N 1.054 121.687 120.570 0.104 0.000 2.534 1025 I HA 0.404 4.577 4.170 0.004 0.000 0.288 1025 I C -0.864 175.358 176.117 0.177 0.000 1.077 1025 I CA -0.822 60.541 61.300 0.104 0.000 1.051 1025 I CB 2.624 40.648 38.000 0.040 0.000 1.234 1025 I HN 0.660 nan 8.210 nan 0.000 0.425 1026 H N 3.466 122.570 119.070 0.058 0.000 2.980 1026 H HA 0.657 5.215 4.556 0.004 0.000 0.367 1026 H C -1.564 173.782 175.328 0.031 0.000 1.206 1026 H CA -0.359 55.722 56.048 0.055 0.000 1.126 1026 H CB 2.436 32.241 29.762 0.072 0.000 1.838 1026 H HN 0.465 nan 8.280 nan 0.000 0.552 1027 T N 2.309 116.443 114.554 -0.700 0.000 2.848 1027 T HA 0.701 5.054 4.350 0.004 0.000 0.285 1027 T C -0.513 173.804 174.700 -0.638 0.000 0.995 1027 T CA -0.071 61.739 62.100 -0.482 0.000 0.970 1027 T CB 1.254 69.976 68.868 -0.244 0.000 0.976 1027 T HN 0.917 nan 8.240 nan 0.000 0.441 1028 G N 1.535 110.131 108.800 -0.341 0.000 2.506 1028 G HA2 0.520 4.483 3.960 0.004 0.000 0.292 1028 G HA3 0.520 4.483 3.960 0.004 0.000 0.292 1028 G C -1.665 173.213 174.900 -0.036 0.000 1.425 1028 G CA -0.994 44.013 45.100 -0.155 0.000 0.788 1028 G HN 0.740 nan 8.290 nan 0.000 0.490 1029 L N -0.149 121.087 121.223 0.021 0.000 2.453 1029 L HA 0.394 4.736 4.340 0.004 0.000 0.272 1029 L C 0.123 177.050 176.870 0.097 0.000 1.182 1029 L CA -0.229 54.643 54.840 0.052 0.000 0.858 1029 L CB 0.561 42.653 42.059 0.054 0.000 1.120 1029 L HN 0.444 nan 8.230 nan 0.000 0.474 1030 C N 1.329 120.705 119.300 0.127 0.000 2.667 1030 C HA 0.318 4.780 4.460 0.004 0.000 0.323 1030 C C -0.071 175.034 174.990 0.190 0.000 1.214 1030 C CA -0.831 58.301 59.018 0.190 0.000 1.721 1030 C CB 1.810 29.724 27.740 0.290 0.000 2.275 1030 C HN 0.711 nan 8.230 nan 0.000 0.491 1031 D N 1.775 122.305 120.400 0.217 0.000 2.380 1031 D HA 0.401 5.043 4.640 0.004 0.000 0.230 1031 D C -0.518 175.922 176.300 0.232 0.000 1.154 1031 D CA 0.079 54.203 54.000 0.206 0.000 0.859 1031 D CB 0.208 41.139 40.800 0.219 0.000 1.045 1031 D HN 0.406 nan 8.370 nan 0.000 0.495 1032 I N 4.123 124.785 120.570 0.154 0.000 2.359 1032 I HA 0.431 4.604 4.170 0.004 0.000 0.294 1032 I C 0.694 176.869 176.117 0.096 0.000 0.987 1032 I CA -0.755 60.574 61.300 0.048 0.000 1.225 1032 I CB 1.176 39.223 38.000 0.078 0.000 1.366 1032 I HN 0.161 nan 8.210 nan 0.000 0.466 1033 R N 3.692 124.234 120.500 0.069 0.000 2.771 1033 R HA 0.448 4.791 4.340 0.004 0.000 0.274 1033 R C -0.982 175.322 176.300 0.007 0.000 0.987 1033 R CA -0.932 55.230 56.100 0.104 0.000 0.908 1033 R CB 2.580 32.997 30.300 0.194 0.000 1.213 1033 R HN 0.596 nan 8.270 nan 0.000 0.468 1034 H N 1.937 120.894 119.070 -0.188 0.000 2.469 1034 H HA 0.125 4.683 4.556 0.004 0.000 0.342 1034 H C -0.224 174.962 175.328 -0.238 0.000 1.115 1034 H CA 0.621 56.390 56.048 -0.465 0.000 1.204 1034 H CB 1.432 30.841 29.762 -0.589 0.000 1.492 1034 H HN 0.892 nan 8.280 nan 0.000 0.499 1035 D N 3.203 123.100 120.400 -0.837 0.000 4.493 1035 D HA -0.363 4.280 4.640 0.004 0.000 0.184 1035 D C 0.634 176.803 176.300 -0.219 0.000 0.799 1035 D CA 1.966 55.620 54.000 -0.576 0.000 1.795 1035 D CB -0.996 39.414 40.800 -0.649 0.000 1.062 1035 D HN 0.781 nan 8.370 nan 0.000 0.445 1036 E N -2.697 117.428 120.200 -0.126 0.000 4.549 1036 E HA -0.261 4.092 4.350 0.004 0.000 0.193 1036 E C 1.155 177.723 176.600 -0.053 0.000 0.844 1036 E CA 2.347 58.717 56.400 -0.050 0.000 2.448 1036 E CB -1.246 28.447 29.700 -0.012 0.000 1.641 1036 E HN 1.279 nan 8.360 nan 0.000 0.584 1037 V N -5.277 114.588 119.914 -0.081 0.000 4.633 1037 V HA -0.127 3.996 4.120 0.004 0.000 0.506 1037 V C 1.611 177.663 176.094 -0.068 0.000 2.061 1037 V CA 0.803 63.067 62.300 -0.059 0.000 2.328 1037 V CB -1.086 30.720 31.823 -0.030 0.000 0.999 1037 V HN 0.308 nan 8.190 nan 0.000 0.376 1038 T N 0.408 114.912 114.554 -0.084 0.000 3.007 1038 T HA -0.090 4.263 4.350 0.004 0.000 0.270 1038 T C 1.267 175.917 174.700 -0.083 0.000 1.107 1038 T CA 1.863 63.924 62.100 -0.066 0.000 1.118 1038 T CB -0.476 68.363 68.868 -0.048 0.000 0.889 1038 T HN 1.803 nan 8.240 nan 0.000 0.506 1039 K N -0.269 120.016 120.400 -0.192 0.000 3.281 1039 K HA -0.113 4.209 4.320 0.004 0.000 0.295 1039 K C 0.238 176.738 176.600 -0.168 0.000 1.233 1039 K CA 0.742 56.909 56.287 -0.201 0.000 0.866 1039 K CB -2.397 30.112 32.500 0.016 0.000 1.265 1039 K HN 0.643 nan 8.250 nan 0.000 0.482 1040 G N -0.273 108.390 108.800 -0.228 0.000 2.735 1040 G HA2 0.633 4.596 3.960 0.004 0.000 0.301 1040 G HA3 0.633 4.596 3.960 0.004 0.000 0.301 1040 G C -1.404 173.423 174.900 -0.122 0.000 1.279 1040 G CA -0.986 44.136 45.100 0.037 0.000 1.019 1040 G HN 0.178 nan 8.290 nan 0.000 0.497 1041 Y N -0.370 120.049 120.300 0.200 0.000 2.387 1041 Y HA 0.529 5.081 4.550 0.004 0.000 0.330 1041 Y C 0.172 176.042 175.900 -0.050 0.000 1.133 1041 Y CA -0.417 57.688 58.100 0.009 0.000 1.152 1041 Y CB 2.167 40.554 38.460 -0.122 0.000 1.215 1041 Y HN 0.371 nan 8.280 nan 0.000 0.466 1042 D N 0.243 120.509 120.400 -0.223 0.000 2.523 1042 D HA 0.400 5.043 4.640 0.004 0.000 0.236 1042 D C -1.809 173.945 176.300 -0.909 0.000 1.094 1042 D CA -0.660 53.110 54.000 -0.384 0.000 0.942 1042 D CB 1.708 42.362 40.800 -0.243 0.000 1.447 1042 D HN 0.369 nan 8.370 nan 0.000 0.479 1043 Y N 0.332 120.405 120.300 -0.379 0.000 2.406 1043 Y HA 0.490 5.042 4.550 0.004 0.000 0.340 1043 Y C -0.708 174.909 175.900 -0.471 0.000 0.975 1043 Y CA -0.763 57.181 58.100 -0.260 0.000 1.056 1043 Y CB 1.502 39.923 38.460 -0.065 0.000 1.210 1043 Y HN 0.195 nan 8.280 nan 0.000 0.448 1044 Y N 0.459 120.880 120.300 0.203 0.000 2.602 1044 Y HA 0.809 5.362 4.550 0.004 0.000 0.342 1044 Y C 0.713 176.708 175.900 0.159 0.000 1.029 1044 Y CA -0.666 57.533 58.100 0.165 0.000 1.080 1044 Y CB 2.419 40.942 38.460 0.105 0.000 1.284 1044 Y HN 0.842 nan 8.280 nan 0.000 0.485 1045 G N 0.671 109.668 108.800 0.327 0.000 2.447 1045 G HA2 -0.170 3.792 3.960 0.004 0.000 0.220 1045 G HA3 -0.170 3.792 3.960 0.004 0.000 0.220 1045 G C 0.207 175.219 174.900 0.188 0.000 1.261 1045 G CA -0.426 44.809 45.100 0.225 0.000 1.000 1045 G HN 0.621 nan 8.290 nan 0.000 0.515 1046 R N -0.577 120.015 120.500 0.153 0.000 2.120 1046 R HA -0.030 4.312 4.340 0.004 0.000 0.234 1046 R C 2.878 179.273 176.300 0.158 0.000 1.123 1046 R CA 2.145 58.322 56.100 0.128 0.000 0.975 1046 R CB -0.619 29.745 30.300 0.106 0.000 0.866 1046 R HN 0.555 nan 8.270 nan 0.000 0.446 1047 T N 1.290 115.970 114.554 0.209 0.000 2.701 1047 T HA -0.058 4.294 4.350 0.004 0.000 0.263 1047 T C -1.105 173.773 174.700 0.296 0.000 1.040 1047 T CA 1.222 63.500 62.100 0.297 0.000 1.147 1047 T CB -0.842 68.155 68.868 0.214 0.000 0.865 1047 T HN 0.234 nan 8.240 nan 0.000 0.426 1048 P HA -0.010 nan 4.420 nan 0.000 0.219 1048 P C 1.145 178.536 177.300 0.152 0.000 1.150 1048 P CA 0.994 64.263 63.100 0.283 0.000 0.814 1048 P CB -0.135 31.739 31.700 0.290 0.000 0.787 1049 N N -0.249 118.543 118.700 0.153 0.000 2.084 1049 N HA -0.147 4.596 4.740 0.004 0.000 0.190 1049 N C 1.894 177.411 175.510 0.011 0.000 1.030 1049 N CA 1.294 54.424 53.050 0.133 0.000 0.849 1049 N CB -0.739 37.817 38.487 0.115 0.000 1.012 1049 N HN -0.054 nan 8.380 nan 0.000 0.423 1050 M N -0.491 119.097 119.600 -0.020 0.000 2.132 1050 M HA -0.036 4.446 4.480 0.004 0.000 0.263 1050 M C 1.936 178.169 176.300 -0.112 0.000 1.065 1050 M CA 1.450 56.658 55.300 -0.154 0.000 1.122 1050 M CB -0.131 32.218 32.600 -0.418 0.000 1.365 1050 M HN 0.322 nan 8.290 nan 0.000 0.411 1051 A N 0.161 123.004 122.820 0.039 0.000 1.908 1051 A HA -0.110 4.212 4.320 0.004 0.000 0.218 1051 A C 2.223 179.762 177.584 -0.073 0.000 1.181 1051 A CA 1.987 54.110 52.037 0.142 0.000 0.627 1051 A CB -1.041 18.211 19.000 0.420 0.000 0.818 1051 A HN 0.615 nan 8.150 nan 0.000 0.445 1052 A N -0.888 121.656 122.820 -0.459 0.000 1.929 1052 A HA -0.066 4.257 4.320 0.004 0.000 0.216 1052 A C 2.211 179.733 177.584 -0.102 0.000 1.176 1052 A CA 1.121 52.744 52.037 -0.689 0.000 0.628 1052 A CB -0.365 18.057 19.000 -0.964 0.000 0.816 1052 A HN 0.391 nan 8.150 nan 0.000 0.444 1053 R N -0.490 119.972 120.500 -0.064 0.000 2.092 1053 R HA -0.062 4.280 4.340 0.004 0.000 0.231 1053 R C 2.121 178.380 176.300 -0.069 0.000 1.119 1053 R CA 1.692 57.725 56.100 -0.113 0.000 0.970 1053 R CB -1.197 28.959 30.300 -0.241 0.000 0.864 1053 R HN 0.535 nan 8.270 nan 0.000 0.440 1054 T N 1.221 115.739 114.554 -0.061 0.000 2.708 1054 T HA -0.153 4.200 4.350 0.004 0.000 0.266 1054 T C 1.678 176.378 174.700 -0.000 0.000 1.037 1054 T CA 1.243 63.326 62.100 -0.029 0.000 1.146 1054 T CB -0.115 68.751 68.868 -0.004 0.000 0.865 1054 T HN 0.328 nan 8.240 nan 0.000 0.435 1055 E N 1.334 121.552 120.200 0.029 0.000 2.118 1055 E HA -0.169 4.184 4.350 0.004 0.000 0.195 1055 E C 2.376 179.008 176.600 0.053 0.000 0.992 1055 E CA 1.578 58.014 56.400 0.060 0.000 0.804 1055 E CB -0.190 29.591 29.700 0.135 0.000 0.741 1055 E HN 0.594 nan 8.360 nan 0.000 0.458 1056 S N 0.194 115.924 115.700 0.051 0.000 2.442 1056 S HA -0.119 4.354 4.470 0.004 0.000 0.236 1056 S C 2.059 176.679 174.600 0.033 0.000 1.007 1056 S CA 1.262 59.500 58.200 0.064 0.000 0.965 1056 S CB -0.453 62.802 63.200 0.093 0.000 0.773 1056 S HN 0.243 nan 8.310 nan 0.000 0.504 1057 V N -1.642 118.275 119.914 0.005 0.000 3.649 1057 V HA 0.625 4.748 4.120 0.004 0.000 0.275 1057 V C 0.945 177.030 176.094 -0.015 0.000 1.281 1057 V CA -0.293 62.003 62.300 -0.006 0.000 1.143 1057 V CB -1.264 30.545 31.823 -0.023 0.000 0.892 1057 V HN 0.615 nan 8.190 nan 0.000 0.441 1058 A N 1.577 124.385 122.820 -0.021 0.000 2.351 1058 A HA 0.423 4.746 4.320 0.004 0.000 0.257 1058 A C 0.438 178.001 177.584 -0.034 0.000 1.087 1058 A CA -0.388 51.613 52.037 -0.061 0.000 0.798 1058 A CB -0.046 18.907 19.000 -0.077 0.000 1.033 1058 A HN 0.548 nan 8.150 nan 0.000 0.488 1059 N N 0.217 118.873 118.700 -0.072 0.000 2.445 1059 N HA 0.292 5.035 4.740 0.004 0.000 0.264 1059 N C 0.551 176.087 175.510 0.044 0.000 1.227 1059 N CA 0.477 53.543 53.050 0.027 0.000 0.963 1059 N CB 0.859 39.425 38.487 0.132 0.000 1.188 1059 N HN 0.808 nan 8.380 nan 0.000 0.491 1060 G N -1.373 107.494 108.800 0.112 0.000 2.380 1060 G HA2 0.351 4.314 3.960 0.004 0.000 0.242 1060 G HA3 0.351 4.314 3.960 0.004 0.000 0.242 1060 G C 0.990 176.070 174.900 0.300 0.000 1.298 1060 G CA 0.332 45.503 45.100 0.118 0.000 0.878 1060 G HN 0.762 nan 8.290 nan 0.000 0.542 1061 G N 0.422 109.353 108.800 0.217 0.000 2.205 1061 G HA2 -0.266 3.697 3.960 0.004 0.000 0.261 1061 G HA3 -0.266 3.697 3.960 0.004 0.000 0.261 1061 G C 0.445 175.439 174.900 0.157 0.000 0.980 1061 G CA 0.798 46.054 45.100 0.261 0.000 0.632 1061 G HN 0.948 nan 8.290 nan 0.000 0.533 1062 Q N -0.058 119.670 119.800 -0.120 0.000 2.274 1062 Q HA 0.645 4.988 4.340 0.004 0.000 0.260 1062 Q C -0.853 174.982 176.000 -0.275 0.000 0.974 1062 Q CA -0.768 54.699 55.803 -0.560 0.000 0.876 1062 Q CB 2.144 30.249 28.738 -1.055 0.000 1.297 1062 Q HN 0.223 nan 8.270 nan 0.000 0.446 1063 V N 5.309 125.085 119.914 -0.230 0.000 2.378 1063 V HA 0.411 4.533 4.120 0.004 0.000 0.288 1063 V C -0.472 175.556 176.094 -0.109 0.000 1.016 1063 V CA -0.614 61.608 62.300 -0.131 0.000 0.840 1063 V CB 1.353 33.117 31.823 -0.097 0.000 0.994 1063 V HN 0.727 nan 8.190 nan 0.000 0.431 1064 L N 5.743 126.922 121.223 -0.072 0.000 2.325 1064 L HA 0.693 5.036 4.340 0.004 0.000 0.278 1064 L C -0.369 176.519 176.870 0.029 0.000 1.023 1064 L CA -0.446 54.375 54.840 -0.032 0.000 0.811 1064 L CB 1.905 43.940 42.059 -0.040 0.000 1.249 1064 L HN 0.513 nan 8.230 nan 0.000 0.431 1065 M N 1.603 121.251 119.600 0.080 0.000 2.464 1065 M HA 0.380 4.863 4.480 0.004 0.000 0.308 1065 M C 0.039 176.459 176.300 0.201 0.000 1.127 1065 M CA -0.681 54.699 55.300 0.132 0.000 0.913 1065 M CB 2.407 35.091 32.600 0.140 0.000 1.689 1065 M HN 0.625 nan 8.290 nan 0.000 0.445 1066 T N -3.035 111.651 114.554 0.220 0.000 2.766 1066 T HA 0.098 4.451 4.350 0.004 0.000 0.295 1066 T C 1.064 175.965 174.700 0.334 0.000 1.024 1066 T CA -0.301 61.962 62.100 0.271 0.000 1.018 1066 T CB 0.707 69.756 68.868 0.301 0.000 1.002 1066 T HN 0.782 nan 8.240 nan 0.000 0.532 1067 H N 0.871 120.120 119.070 0.297 0.000 2.421 1067 H HA -0.107 4.452 4.556 0.005 0.000 0.298 1067 H C 2.243 177.668 175.328 0.161 0.000 1.087 1067 H CA 1.719 57.901 56.048 0.223 0.000 1.330 1067 H CB -0.489 29.429 29.762 0.260 0.000 1.388 1067 H HN 0.810 nan 8.280 nan 0.000 0.526 1068 A N 1.120 124.057 122.820 0.194 0.000 1.908 1068 A HA -0.157 4.165 4.320 0.004 0.000 0.218 1068 A C 2.717 180.288 177.584 -0.022 0.000 1.181 1068 A CA 1.945 54.037 52.037 0.092 0.000 0.627 1068 A CB -1.046 18.082 19.000 0.214 0.000 0.818 1068 A HN 0.573 nan 8.150 nan 0.000 0.445 1069 A N -1.767 121.080 122.820 0.045 0.000 1.898 1069 A HA -0.060 4.263 4.320 0.004 0.000 0.216 1069 A C 2.145 179.711 177.584 -0.030 0.000 1.181 1069 A CA 1.603 53.635 52.037 -0.008 0.000 0.620 1069 A CB -0.812 18.221 19.000 0.055 0.000 0.819 1069 A HN 0.696 nan 8.150 nan 0.000 0.442 1070 Y N -0.317 119.872 120.300 -0.185 0.000 2.165 1070 Y HA -0.163 4.389 4.550 0.004 0.000 0.286 1070 Y C 2.090 177.805 175.900 -0.309 0.000 1.155 1070 Y CA 1.985 59.919 58.100 -0.276 0.000 1.164 1070 Y CB -0.101 38.066 38.460 -0.488 0.000 0.978 1070 Y HN 0.209 nan 8.280 nan 0.000 0.513 1071 M N -0.671 118.679 119.600 -0.417 0.000 2.618 1071 M HA -0.017 4.466 4.480 0.004 0.000 0.240 1071 M C 1.829 177.970 176.300 -0.264 0.000 1.123 1071 M CA 0.696 55.746 55.300 -0.417 0.000 1.060 1071 M CB -0.784 31.567 32.600 -0.416 0.000 1.535 1071 M HN 0.177 nan 8.290 nan 0.000 0.507 1072 S N 0.308 115.885 115.700 -0.204 0.000 2.461 1072 S HA 0.143 4.616 4.470 0.004 0.000 0.228 1072 S C 0.987 175.498 174.600 -0.149 0.000 1.005 1072 S CA 0.184 58.297 58.200 -0.145 0.000 0.942 1072 S CB -0.008 63.123 63.200 -0.114 0.000 0.776 1072 S HN 0.373 nan 8.310 nan 0.000 0.514 1073 L N 2.337 123.442 121.223 -0.196 0.000 2.436 1073 L HA 0.219 4.562 4.340 0.004 0.000 0.265 1073 L C 0.953 177.685 176.870 -0.231 0.000 1.168 1073 L CA -0.660 54.067 54.840 -0.188 0.000 0.815 1073 L CB 0.442 42.366 42.059 -0.225 0.000 1.109 1073 L HN 0.185 nan 8.230 nan 0.000 0.462 1074 S N 1.360 116.929 115.700 -0.218 0.000 2.608 1074 S HA 0.255 4.728 4.470 0.004 0.000 0.261 1074 S C 1.122 175.581 174.600 -0.236 0.000 1.314 1074 S CA -0.160 57.914 58.200 -0.209 0.000 0.992 1074 S CB 1.387 64.472 63.200 -0.191 0.000 0.935 1074 S HN 0.700 nan 8.310 nan 0.000 0.564 1075 A N 0.612 123.318 122.820 -0.190 0.000 1.940 1075 A HA -0.113 4.210 4.320 0.004 0.000 0.219 1075 A C 2.105 179.588 177.584 -0.168 0.000 1.176 1075 A CA 2.041 53.975 52.037 -0.172 0.000 0.631 1075 A CB -1.271 17.658 19.000 -0.118 0.000 0.814 1075 A HN 0.997 nan 8.150 nan 0.000 0.446 1076 E N 0.493 120.587 120.200 -0.177 0.000 2.106 1076 E HA -0.157 4.195 4.350 0.004 0.000 0.192 1076 E C 1.342 177.784 176.600 -0.262 0.000 0.984 1076 E CA 1.533 57.825 56.400 -0.180 0.000 0.806 1076 E CB -0.256 29.344 29.700 -0.168 0.000 0.750 1076 E HN 0.534 nan 8.360 nan 0.000 0.458 1077 D N 0.166 120.335 120.400 -0.386 0.000 2.117 1077 D HA -0.132 4.510 4.640 0.004 0.000 0.197 1077 D C 1.960 178.086 176.300 -0.291 0.000 0.987 1077 D CA 0.986 54.601 54.000 -0.641 0.000 0.829 1077 D CB -0.219 40.180 40.800 -0.669 0.000 0.961 1077 D HN 0.218 nan 8.370 nan 0.000 0.460 1078 R N 0.654 121.018 120.500 -0.226 0.000 2.152 1078 R HA -0.041 4.301 4.340 0.004 0.000 0.232 1078 R C 2.096 178.380 176.300 -0.027 0.000 1.117 1078 R CA 0.760 56.778 56.100 -0.137 0.000 0.981 1078 R CB -0.010 30.124 30.300 -0.277 0.000 0.870 1078 R HN 0.210 nan 8.270 nan 0.000 0.451 1079 K N 0.319 120.684 120.400 -0.058 0.000 2.362 1079 K HA -0.090 4.232 4.320 0.004 0.000 0.200 1079 K C 1.585 178.196 176.600 0.017 0.000 1.046 1079 K CA 0.732 57.011 56.287 -0.015 0.000 0.952 1079 K CB 0.185 32.663 32.500 -0.036 0.000 0.753 1079 K HN 0.170 nan 8.250 nan 0.000 0.466 1080 Q N 0.459 120.274 119.800 0.024 0.000 2.360 1080 Q HA 0.133 4.476 4.340 0.004 0.000 0.202 1080 Q C 0.878 176.967 176.000 0.148 0.000 0.915 1080 Q CA 0.333 56.193 55.803 0.095 0.000 0.943 1080 Q CB 0.161 28.989 28.738 0.151 0.000 1.064 1080 Q HN 0.443 nan 8.270 nan 0.000 0.511 1081 I N -3.537 117.120 120.570 0.145 0.000 3.067 1081 I HA 0.574 4.746 4.170 0.004 0.000 0.312 1081 I C -0.740 175.450 176.117 0.122 0.000 1.073 1081 I CA -1.218 60.168 61.300 0.144 0.000 1.016 1081 I CB 2.234 40.343 38.000 0.181 0.000 1.227 1081 I HN -0.359 nan 8.210 nan 0.000 0.456 1082 D N 3.219 123.679 120.400 0.099 0.000 2.462 1082 D HA 0.492 5.134 4.640 0.004 0.000 0.245 1082 D C -0.939 175.406 176.300 0.076 0.000 1.122 1082 D CA -0.214 53.835 54.000 0.081 0.000 0.864 1082 D CB 1.860 42.693 40.800 0.056 0.000 1.098 1082 D HN 0.649 nan 8.370 nan 0.000 0.541 1083 V N 1.145 121.104 119.914 0.074 0.000 2.919 1083 V HA 0.832 4.954 4.120 0.004 0.000 0.316 1083 V C -0.173 175.949 176.094 0.047 0.000 1.077 1083 V CA -0.518 61.809 62.300 0.044 0.000 0.977 1083 V CB 1.920 33.718 31.823 -0.043 0.000 1.039 1083 V HN 0.424 nan 8.190 nan 0.000 0.441 1084 T N 3.080 117.658 114.554 0.039 0.000 2.809 1084 T HA 0.739 5.092 4.350 0.004 0.000 0.284 1084 T C 0.111 174.767 174.700 -0.074 0.000 0.992 1084 T CA 0.163 62.269 62.100 0.010 0.000 0.957 1084 T CB 1.200 70.077 68.868 0.017 0.000 0.942 1084 T HN 1.383 nan 8.240 nan 0.000 0.439 1085 A N 3.306 126.051 122.820 -0.125 0.000 2.477 1085 A HA 0.446 4.769 4.320 0.004 0.000 0.246 1085 A C 0.830 178.231 177.584 -0.305 0.000 1.078 1085 A CA -0.141 51.648 52.037 -0.413 0.000 0.770 1085 A CB -0.089 18.752 19.000 -0.265 0.000 1.011 1085 A HN 0.972 nan 8.150 nan 0.000 0.494 1086 L N 2.607 123.597 121.223 -0.388 0.000 2.857 1086 L HA 0.352 4.694 4.340 0.004 0.000 0.249 1086 L C 1.410 178.161 176.870 -0.198 0.000 1.172 1086 L CA 0.497 55.205 54.840 -0.221 0.000 0.980 1086 L CB -0.697 41.259 42.059 -0.172 0.000 1.299 1086 L HN 1.212 nan 8.230 nan 0.000 0.535 1087 G N 1.427 110.079 108.800 -0.245 0.000 2.554 1087 G HA2 -0.231 3.732 3.960 0.004 0.000 0.253 1087 G HA3 -0.231 3.732 3.960 0.004 0.000 0.253 1087 G C -1.079 173.740 174.900 -0.136 0.000 1.172 1087 G CA 0.013 45.019 45.100 -0.157 0.000 0.950 1087 G HN 0.318 nan 8.290 nan 0.000 0.557 1088 D N -0.254 120.093 120.400 -0.088 0.000 2.819 1088 D HA 0.595 5.238 4.640 0.004 0.000 0.232 1088 D C -0.632 175.635 176.300 -0.056 0.000 1.160 1088 D CA -0.400 53.561 54.000 -0.064 0.000 0.858 1088 D CB 1.933 42.706 40.800 -0.045 0.000 1.610 1088 D HN 0.745 nan 8.370 nan 0.000 0.481 1089 V N 0.371 120.255 119.914 -0.051 0.000 2.487 1089 V HA 0.706 4.828 4.120 0.004 0.000 0.298 1089 V C 0.075 176.142 176.094 -0.046 0.000 1.028 1089 V CA -1.091 61.180 62.300 -0.048 0.000 0.860 1089 V CB 1.587 33.379 31.823 -0.051 0.000 0.991 1089 V HN 0.836 nan 8.190 nan 0.000 0.427 1090 A N 6.398 129.192 122.820 -0.043 0.000 2.404 1090 A HA 0.699 5.022 4.320 0.004 0.000 0.273 1090 A C -0.444 177.106 177.584 -0.056 0.000 1.144 1090 A CA -0.050 51.960 52.037 -0.045 0.000 0.806 1090 A CB -0.062 18.915 19.000 -0.038 0.000 1.080 1090 A HN 0.807 nan 8.150 nan 0.000 0.509 1091 L N 3.488 124.669 121.223 -0.070 0.000 2.329 1091 L HA 0.432 4.775 4.340 0.004 0.000 0.279 1091 L C 0.360 177.165 176.870 -0.108 0.000 1.014 1091 L CA -1.101 53.681 54.840 -0.096 0.000 0.814 1091 L CB 1.227 43.216 42.059 -0.117 0.000 1.257 1091 L HN 0.649 nan 8.230 nan 0.000 0.424 1092 R N 1.783 122.208 120.500 -0.124 0.000 2.522 1092 R HA 0.175 4.517 4.340 0.004 0.000 0.284 1092 R C 1.095 177.296 176.300 -0.165 0.000 1.032 1092 R CA 0.929 56.954 56.100 -0.126 0.000 1.049 1092 R CB 0.117 30.343 30.300 -0.124 0.000 0.956 1092 R HN 0.991 nan 8.270 nan 0.000 0.422 1093 G N 1.268 109.998 108.800 -0.116 0.000 2.299 1093 G HA2 -0.295 3.668 3.960 0.004 0.000 0.237 1093 G HA3 -0.295 3.668 3.960 0.004 0.000 0.237 1093 G C -0.013 174.836 174.900 -0.086 0.000 1.027 1093 G CA 0.112 45.146 45.100 -0.109 0.000 0.619 1093 G HN 0.458 nan 8.290 nan 0.000 0.513 1094 V N 1.900 121.756 119.914 -0.097 0.000 2.407 1094 V HA 0.592 4.715 4.120 0.004 0.000 0.278 1094 V C 1.650 177.713 176.094 -0.051 0.000 1.037 1094 V CA 0.780 63.036 62.300 -0.073 0.000 0.900 1094 V CB 1.339 33.106 31.823 -0.093 0.000 0.983 1094 V HN 0.494 nan 8.190 nan 0.000 0.459 1095 S N 3.375 119.055 115.700 -0.033 0.000 2.359 1095 S HA -0.123 4.350 4.470 0.004 0.000 0.222 1095 S C 0.735 175.322 174.600 -0.022 0.000 1.038 1095 S CA 1.447 59.633 58.200 -0.022 0.000 1.051 1095 S CB -0.072 63.121 63.200 -0.010 0.000 0.944 1095 S HN 0.857 nan 8.310 nan 0.000 0.433 1096 D N 1.671 122.059 120.400 -0.021 0.000 2.198 1096 D HA 0.465 5.108 4.640 0.004 0.000 0.247 1096 D C -2.592 173.693 176.300 -0.026 0.000 1.010 1096 D CA -1.674 52.315 54.000 -0.018 0.000 0.880 1096 D CB 1.178 41.973 40.800 -0.007 0.000 1.209 1096 D HN 0.193 nan 8.370 nan 0.000 0.451 1097 P HA 0.061 nan 4.420 nan 0.000 0.269 1097 P C -0.531 176.754 177.300 -0.025 0.000 1.209 1097 P CA -0.260 62.821 63.100 -0.031 0.000 0.776 1097 P CB 0.670 32.352 31.700 -0.029 0.000 0.876 1098 V N 3.612 123.508 119.914 -0.031 0.000 2.417 1098 V HA 0.237 4.360 4.120 0.004 0.000 0.291 1098 V C 0.272 176.363 176.094 -0.005 0.000 1.024 1098 V CA -0.641 61.651 62.300 -0.014 0.000 0.861 1098 V CB 1.447 33.247 31.823 -0.038 0.000 0.985 1098 V HN 0.405 nan 8.190 nan 0.000 0.436 1099 K N 5.203 125.624 120.400 0.035 0.000 2.312 1099 K HA 0.462 4.785 4.320 0.004 0.000 0.287 1099 K C -0.311 176.326 176.600 0.061 0.000 1.062 1099 K CA 0.096 56.396 56.287 0.021 0.000 0.934 1099 K CB 0.430 32.974 32.500 0.075 0.000 1.027 1099 K HN 0.437 nan 8.250 nan 0.000 0.478 1100 M N 3.264 122.797 119.600 -0.111 0.000 2.404 1100 M HA 0.344 4.826 4.480 0.004 0.000 0.338 1100 M C -0.923 175.133 176.300 -0.407 0.000 1.150 1100 M CA -0.675 54.561 55.300 -0.106 0.000 1.016 1100 M CB 1.113 33.651 32.600 -0.104 0.000 1.672 1100 M HN 0.440 nan 8.290 nan 0.000 0.448 1101 Y N 0.484 120.755 120.300 -0.050 0.000 2.376 1101 Y HA 0.374 4.926 4.550 0.004 0.000 0.340 1101 Y C 0.225 176.072 175.900 -0.089 0.000 0.965 1101 Y CA -0.706 57.330 58.100 -0.107 0.000 1.078 1101 Y CB 1.704 40.033 38.460 -0.217 0.000 1.193 1101 Y HN 0.548 nan 8.280 nan 0.000 0.452 1102 Q N 3.649 123.434 119.800 -0.026 0.000 2.274 1102 Q HA 0.406 4.749 4.340 0.004 0.000 0.256 1102 Q C -1.456 174.552 176.000 0.014 0.000 0.927 1102 Q CA -0.920 54.864 55.803 -0.031 0.000 0.939 1102 Q CB 1.006 29.721 28.738 -0.039 0.000 1.201 1102 Q HN 0.746 nan 8.270 nan 0.000 0.426 1103 L N 4.759 125.984 121.223 0.002 0.000 2.281 1103 L HA 0.299 4.642 4.340 0.004 0.000 0.285 1103 L C -1.087 175.794 176.870 0.018 0.000 1.074 1103 L CA 0.320 55.171 54.840 0.018 0.000 0.817 1103 L CB 0.713 42.773 42.059 0.001 0.000 1.168 1103 L HN 0.654 nan 8.230 nan 0.000 0.434 1104 N N 2.840 121.562 118.700 0.037 0.000 2.422 1104 N HA 0.345 5.088 4.740 0.004 0.000 0.264 1104 N C 0.452 175.970 175.510 0.013 0.000 1.063 1104 N CA 0.290 53.367 53.050 0.045 0.000 0.959 1104 N CB 1.151 39.667 38.487 0.049 0.000 1.087 1104 N HN 0.835 nan 8.380 nan 0.000 0.483 1105 T N -1.689 112.861 114.554 -0.006 0.000 3.571 1105 T HA 0.126 4.479 4.350 0.004 0.000 0.217 1105 T C 0.567 175.234 174.700 -0.055 0.000 0.925 1105 T CA -0.115 61.960 62.100 -0.042 0.000 1.376 1105 T CB -0.253 68.573 68.868 -0.071 0.000 1.375 1105 T HN 0.075 nan 8.240 nan 0.000 0.404 1106 V N 5.378 125.233 119.914 -0.099 0.000 2.450 1106 V HA 0.271 4.393 4.120 0.004 0.000 0.281 1106 V C -2.264 173.760 176.094 -0.117 0.000 1.019 1106 V CA -1.353 60.865 62.300 -0.137 0.000 1.062 1106 V CB 0.155 31.825 31.823 -0.256 0.000 0.979 1106 V HN 0.498 nan 8.190 nan 0.000 0.477 1107 P HA 0.174 nan 4.420 nan 0.000 0.268 1107 P C 0.553 177.802 177.300 -0.085 0.000 1.204 1107 P CA 0.295 63.361 63.100 -0.057 0.000 0.768 1107 P CB 0.635 32.318 31.700 -0.029 0.000 0.842 1108 S N -0.910 114.748 115.700 -0.070 0.000 3.084 1108 S HA -0.230 4.242 4.470 0.004 0.000 0.277 1108 S C 0.582 175.104 174.600 -0.130 0.000 1.295 1108 S CA 0.679 58.834 58.200 -0.075 0.000 1.170 1108 S CB -1.623 61.544 63.200 -0.055 0.000 1.412 1108 S HN 0.726 nan 8.310 nan 0.000 0.669 1109 R N 2.078 122.452 120.500 -0.210 0.000 2.389 1109 R HA 0.320 4.663 4.340 0.004 0.000 0.295 1109 R C -0.378 175.654 176.300 -0.447 0.000 1.075 1109 R CA -0.037 55.847 56.100 -0.361 0.000 1.005 1109 R CB 0.325 30.309 30.300 -0.527 0.000 0.987 1109 R HN 0.214 nan 8.270 nan 0.000 0.452 1110 N N 3.008 121.416 118.700 -0.486 0.000 2.381 1110 N HA 0.468 5.211 4.740 0.004 0.000 0.294 1110 N C -1.334 173.720 175.510 -0.760 0.000 1.216 1110 N CA -0.286 52.459 53.050 -0.508 0.000 0.803 1110 N CB 1.407 39.795 38.487 -0.164 0.000 1.372 1110 N HN 0.296 nan 8.380 nan 0.000 0.500 1111 F N -0.065 119.940 119.950 0.090 0.000 2.629 1111 F HA 0.662 5.191 4.527 0.004 0.000 0.316 1111 F C 0.680 176.488 175.800 0.013 0.000 1.081 1111 F CA -0.971 57.076 58.000 0.078 0.000 0.954 1111 F CB 0.860 39.913 39.000 0.089 0.000 1.337 1111 F HN 0.422 nan 8.300 nan 0.000 0.474 1112 A N 0.748 123.688 122.820 0.200 0.000 2.262 1112 A HA 0.727 5.050 4.320 0.004 0.000 0.273 1112 A C 0.208 177.883 177.584 0.153 0.000 1.202 1112 A CA 0.019 52.120 52.037 0.107 0.000 0.811 1112 A CB -0.410 18.702 19.000 0.185 0.000 1.159 1112 A HN 1.083 nan 8.150 nan 0.000 0.505 1113 A N -0.969 121.927 122.820 0.126 0.000 2.429 1113 A HA 0.455 4.778 4.320 0.004 0.000 0.242 1113 A C 0.420 178.057 177.584 0.089 0.000 1.088 1113 A CA -0.224 51.870 52.037 0.095 0.000 0.784 1113 A CB -0.429 18.623 19.000 0.087 0.000 1.038 1113 A HN 0.750 nan 8.150 nan 0.000 0.501 1114 L N 0.552 121.801 121.223 0.044 0.000 2.483 1114 L HA 0.084 4.427 4.340 0.004 0.000 0.275 1114 L C 0.776 177.663 176.870 0.029 0.000 1.220 1114 L CA 0.296 55.147 54.840 0.019 0.000 0.833 1114 L CB 0.186 42.238 42.059 -0.012 0.000 1.102 1114 L HN 0.701 nan 8.230 nan 0.000 0.490 1115 R N 3.607 124.120 120.500 0.022 0.000 2.870 1115 R HA 0.172 4.515 4.340 0.004 0.000 0.254 1115 R C 0.826 177.129 176.300 0.005 0.000 1.392 1115 R CA -0.243 55.869 56.100 0.021 0.000 1.322 1115 R CB 0.090 30.405 30.300 0.026 0.000 1.205 1115 R HN 0.618 nan 8.270 nan 0.000 0.597 1116 L N 0.076 121.299 121.223 0.000 0.000 2.265 1116 L HA -0.106 4.237 4.340 0.004 0.000 0.215 1116 L C 0.799 177.661 176.870 -0.013 0.000 1.117 1116 L CA 0.858 55.691 54.840 -0.012 0.000 0.782 1116 L CB -0.298 41.753 42.059 -0.013 0.000 0.914 1116 L HN 0.455 nan 8.230 nan 0.000 0.441 1117 D N 0.487 120.882 120.400 -0.008 0.000 2.325 1117 D HA 0.184 4.826 4.640 0.004 0.000 0.251 1117 D C 0.536 176.835 176.300 -0.002 0.000 1.196 1117 D CA -0.066 53.928 54.000 -0.010 0.000 0.866 1117 D CB 0.727 41.518 40.800 -0.015 0.000 1.101 1117 D HN 0.045 nan 8.370 nan 0.000 0.476 1118 R N 2.329 122.830 120.500 0.002 0.000 2.641 1118 R HA 0.649 4.991 4.340 0.004 0.000 0.197 1118 R C -0.134 176.189 176.300 0.038 0.000 1.408 1118 R CA -0.856 55.257 56.100 0.021 0.000 1.040 1118 R CB 0.411 30.725 30.300 0.022 0.000 2.279 1118 R HN 0.548 nan 8.270 nan 0.000 0.520 1119 E N 0.059 120.304 120.200 0.073 0.000 2.720 1119 E HA 0.001 4.354 4.350 0.004 0.000 0.298 1119 E C -2.020 174.686 176.600 0.178 0.000 1.150 1119 E CA -0.647 55.809 56.400 0.094 0.000 0.921 1119 E CB 0.264 30.004 29.700 0.065 0.000 1.164 1119 E HN 0.528 nan 8.360 nan 0.000 0.447 1120 Y N 3.797 124.100 120.300 0.004 0.000 2.513 1120 Y HA 0.537 5.090 4.550 0.005 0.000 0.340 1120 Y C 0.477 176.407 175.900 0.050 0.000 1.055 1120 Y CA -0.947 57.160 58.100 0.012 0.000 1.020 1120 Y CB 0.817 39.263 38.460 -0.024 0.000 1.301 1120 Y HN 0.475 nan 8.280 nan 0.000 0.453 1121 F N 3.055 122.761 119.950 -0.407 0.000 2.311 1121 F HA -0.159 4.370 4.527 0.004 0.000 0.290 1121 F C 1.009 176.570 175.800 -0.399 0.000 1.181 1121 F CA 3.308 61.078 58.000 -0.384 0.000 1.333 1121 F CB -0.838 37.983 39.000 -0.298 0.000 0.887 1121 F HN 1.042 nan 8.300 nan 0.000 0.555 1122 D N 0.000 120.109 120.400 -0.485 0.000 6.856 1122 D HA 0.000 4.643 4.640 0.004 0.000 0.175 1122 D CA 0.000 53.798 54.000 -0.337 0.000 0.868 1122 D CB 0.000 40.638 40.800 -0.270 0.000 0.688 1122 D HN 0.000 nan 8.370 nan 0.000 0.683