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 1rpm_1_B DATA FIRST_RESID 879 DATA SEQUENCE AIRVADLLQH ITQMKCAEGY GFKEEYESFF EGQSAPWDSA KKDENRMKNR DATA SEQUENCE YGNIIAYDHS RVRLQTIEGD TNSDYINGNY IDGYHRPNHY IATQGPMQET DATA SEQUENCE IYDFWRMVWH ENTASIIMVT NLVEVGRVKC CKYWPDDTEI YKDIKVTLIE DATA SEQUENCE TELLAEYVIR TFAVEKRGVH EIREIRQFHF TGWPDHGVPY HATGLLGFVR DATA SEQUENCE QVKSKSPPSA GPLVVHCSAG AGRTGCFIVI DIMLDMAERE GVVDIYNCVR DATA SEQUENCE ELRSRRVNMV QTEEQYVFIH DAILEACL 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 879 A HA 0.000 nan 4.320 nan 0.000 0.244 879 A C 0.000 177.554 177.584 -0.050 0.000 1.274 879 A CA 0.000 52.040 52.037 0.005 0.000 0.836 879 A CB 0.000 19.012 19.000 0.020 0.000 0.831 880 I N 1.349 121.893 120.570 -0.043 0.000 2.466 880 I HA 0.409 4.580 4.170 0.001 0.000 0.289 880 I C 0.376 176.478 176.117 -0.024 0.000 1.026 880 I CA -0.474 60.783 61.300 -0.071 0.000 1.078 880 I CB 1.602 39.553 38.000 -0.082 0.000 1.249 880 I HN 0.818 nan 8.210 nan 0.000 0.429 881 R N 3.234 123.720 120.500 -0.022 0.000 2.537 881 R HA 0.128 4.468 4.340 0.001 0.000 0.280 881 R C 1.463 177.762 176.300 -0.002 0.000 1.058 881 R CA -0.231 55.864 56.100 -0.009 0.000 1.057 881 R CB 0.936 31.231 30.300 -0.008 0.000 0.973 881 R HN 0.626 nan 8.270 nan 0.000 0.438 882 V N 0.340 120.251 119.914 -0.006 0.000 2.982 882 V HA -0.187 3.934 4.120 0.001 0.000 0.265 882 V C 1.552 177.648 176.094 0.005 0.000 1.122 882 V CA 1.972 64.269 62.300 -0.004 0.000 1.143 882 V CB -0.662 31.149 31.823 -0.020 0.000 0.726 882 V HN 0.846 nan 8.190 nan 0.000 0.507 883 A N -0.156 122.667 122.820 0.005 0.000 2.132 883 A HA 0.070 4.390 4.320 0.001 0.000 0.213 883 A C 1.666 179.261 177.584 0.018 0.000 1.154 883 A CA 0.982 53.023 52.037 0.008 0.000 0.753 883 A CB -0.232 18.770 19.000 0.003 0.000 0.826 883 A HN 0.566 nan 8.150 nan 0.000 0.469 884 D N -0.786 119.628 120.400 0.022 0.000 2.369 884 D HA 0.064 4.704 4.640 0.001 0.000 0.211 884 D C 1.485 177.831 176.300 0.077 0.000 1.077 884 D CA -0.120 53.901 54.000 0.036 0.000 0.842 884 D CB 0.237 41.045 40.800 0.015 0.000 0.947 884 D HN 0.261 nan 8.370 nan 0.000 0.509 885 L N 1.004 122.274 121.223 0.078 0.000 2.013 885 L HA -0.174 4.167 4.340 0.001 0.000 0.212 885 L C 2.002 178.950 176.870 0.131 0.000 1.073 885 L CA 1.408 56.323 54.840 0.126 0.000 0.753 885 L CB -0.641 41.466 42.059 0.079 0.000 0.890 885 L HN 0.067 nan 8.230 nan 0.000 0.432 886 L N -0.864 120.408 121.223 0.080 0.000 2.056 886 L HA -0.216 4.124 4.340 0.001 0.000 0.207 886 L C 2.517 179.426 176.870 0.064 0.000 1.078 886 L CA 1.945 56.824 54.840 0.065 0.000 0.749 886 L CB -0.856 41.227 42.059 0.041 0.000 0.901 886 L HN 0.530 nan 8.230 nan 0.000 0.433 887 Q N -1.497 118.344 119.800 0.069 0.000 2.079 887 Q HA -0.295 4.046 4.340 0.001 0.000 0.200 887 Q C 2.281 178.328 176.000 0.079 0.000 0.974 887 Q CA 1.839 57.678 55.803 0.059 0.000 0.840 887 Q CB -0.234 28.536 28.738 0.054 0.000 0.898 887 Q HN 0.726 nan 8.270 nan 0.000 0.430 888 H N 0.722 119.796 119.070 0.006 0.000 2.267 888 H HA -0.111 4.445 4.556 0.001 0.000 0.297 888 H C 1.932 177.237 175.328 -0.039 0.000 1.080 888 H CA 2.302 58.344 56.048 -0.010 0.000 1.278 888 H CB -0.468 29.311 29.762 0.028 0.000 1.365 888 H HN 0.266 nan 8.280 nan 0.000 0.489 889 I N -0.267 120.257 120.570 -0.077 0.000 2.163 889 I HA -0.318 3.852 4.170 0.001 0.000 0.243 889 I C 2.310 178.367 176.117 -0.099 0.000 1.085 889 I CA 1.804 63.055 61.300 -0.082 0.000 1.347 889 I CB -0.554 37.530 38.000 0.139 0.000 1.044 889 I HN 0.343 nan 8.210 nan 0.000 0.408 890 T N -0.048 114.487 114.554 -0.032 0.000 2.684 890 T HA -0.273 4.078 4.350 0.001 0.000 0.267 890 T C 1.898 176.560 174.700 -0.065 0.000 1.036 890 T CA 1.540 63.630 62.100 -0.017 0.000 1.148 890 T CB -0.292 68.581 68.868 0.008 0.000 0.863 890 T HN 0.362 nan 8.240 nan 0.000 0.436 891 Q N -0.059 119.686 119.800 -0.092 0.000 2.084 891 Q HA -0.022 4.318 4.340 0.001 0.000 0.202 891 Q C 2.393 178.282 176.000 -0.185 0.000 0.978 891 Q CA 1.209 56.955 55.803 -0.096 0.000 0.844 891 Q CB -0.180 28.524 28.738 -0.056 0.000 0.898 891 Q HN 0.366 nan 8.270 nan 0.000 0.426 892 M N 0.238 119.590 119.600 -0.414 0.000 2.279 892 M HA -0.159 4.321 4.480 0.001 0.000 0.264 892 M C 1.427 177.471 176.300 -0.427 0.000 1.062 892 M CA 1.543 56.402 55.300 -0.735 0.000 1.099 892 M CB -0.477 31.003 32.600 -1.866 0.000 1.394 892 M HN 0.121 nan 8.290 nan 0.000 0.426 893 K N -0.761 119.546 120.400 -0.156 0.000 2.418 893 K HA 0.066 4.387 4.320 0.001 0.000 0.195 893 K C 0.644 177.280 176.600 0.060 0.000 1.035 893 K CA -0.120 56.216 56.287 0.081 0.000 1.003 893 K CB 0.011 32.588 32.500 0.129 0.000 0.793 893 K HN 0.263 nan 8.250 nan 0.000 0.494 894 C N 1.700 121.009 119.300 0.015 0.000 2.665 894 C HA 0.159 4.620 4.460 0.001 0.000 0.416 894 C C 1.237 176.264 174.990 0.063 0.000 1.305 894 C CA 0.091 59.125 59.018 0.028 0.000 1.903 894 C CB -0.330 27.412 27.740 0.002 0.000 2.704 894 C HN 0.668 nan 8.230 nan 0.000 0.629 895 A N 2.491 125.340 122.820 0.049 0.000 2.739 895 A HA -0.158 4.162 4.320 0.001 0.000 0.296 895 A C 0.580 178.227 177.584 0.105 0.000 1.488 895 A CA 1.142 53.214 52.037 0.058 0.000 0.746 895 A CB -1.956 17.062 19.000 0.030 0.000 1.047 895 A HN 1.208 nan 8.150 nan 0.000 0.477 896 E N -2.856 117.397 120.200 0.088 0.000 2.637 896 E HA -0.112 4.239 4.350 0.001 0.000 0.265 896 E C 1.051 177.728 176.600 0.128 0.000 1.073 896 E CA 1.359 57.816 56.400 0.096 0.000 0.778 896 E CB -1.974 27.778 29.700 0.086 0.000 1.362 896 E HN 2.600 nan 8.360 nan 0.000 0.413 897 G N -0.566 108.321 108.800 0.145 0.000 2.256 897 G HA2 -0.404 3.557 3.960 0.001 0.000 0.272 897 G HA3 -0.404 3.557 3.960 0.001 0.000 0.272 897 G C 0.168 175.180 174.900 0.186 0.000 1.076 897 G CA 0.485 45.699 45.100 0.190 0.000 0.882 897 G HN 0.456 nan 8.290 nan 0.000 0.497 898 Y N 0.347 120.673 120.300 0.045 0.000 2.165 898 Y HA -0.008 4.542 4.550 0.001 0.000 0.286 898 Y C 2.578 178.493 175.900 0.024 0.000 1.155 898 Y CA 2.919 61.040 58.100 0.035 0.000 1.164 898 Y CB -0.365 38.101 38.460 0.011 0.000 0.978 898 Y HN 0.297 nan 8.280 nan 0.000 0.513 899 G N -0.452 108.409 108.800 0.102 0.000 2.446 899 G HA2 -0.297 3.664 3.960 0.001 0.000 0.217 899 G HA3 -0.297 3.664 3.960 0.001 0.000 0.217 899 G C 1.452 176.306 174.900 -0.077 0.000 1.168 899 G CA 1.122 46.189 45.100 -0.055 0.000 0.771 899 G HN 0.409 nan 8.290 nan 0.000 0.551 900 F N 1.230 121.186 119.950 0.010 0.000 2.146 900 F HA 0.116 4.643 4.527 0.001 0.000 0.298 900 F C 2.703 178.551 175.800 0.080 0.000 1.096 900 F CA 1.100 59.148 58.000 0.079 0.000 1.275 900 F CB -0.332 38.700 39.000 0.052 0.000 1.008 900 F HN 0.078 nan 8.300 nan 0.000 0.480 901 K N -0.002 120.505 120.400 0.179 0.000 2.032 901 K HA -0.247 4.074 4.320 0.001 0.000 0.209 901 K C 2.062 178.639 176.600 -0.038 0.000 1.048 901 K CA 1.890 58.214 56.287 0.062 0.000 0.927 901 K CB -0.365 32.120 32.500 -0.025 0.000 0.712 901 K HN 0.280 nan 8.250 nan 0.000 0.441 902 E N 1.014 121.077 120.200 -0.228 0.000 2.072 902 E HA -0.224 4.126 4.350 0.001 0.000 0.191 902 E C 2.042 178.556 176.600 -0.144 0.000 0.985 902 E CA 1.124 57.361 56.400 -0.271 0.000 0.801 902 E CB 0.160 29.576 29.700 -0.474 0.000 0.750 902 E HN 0.279 nan 8.360 nan 0.000 0.452 903 E N -0.591 119.572 120.200 -0.063 0.000 2.051 903 E HA -0.245 4.106 4.350 0.001 0.000 0.192 903 E C 1.910 178.357 176.600 -0.254 0.000 0.991 903 E CA 1.217 57.579 56.400 -0.064 0.000 0.799 903 E CB -0.312 29.494 29.700 0.177 0.000 0.748 903 E HN 0.358 nan 8.360 nan 0.000 0.449 904 Y N 1.774 121.935 120.300 -0.232 0.000 2.224 904 Y HA -0.201 4.350 4.550 0.001 0.000 0.289 904 Y C 1.800 177.609 175.900 -0.152 0.000 1.146 904 Y CA 2.174 60.112 58.100 -0.270 0.000 1.182 904 Y CB -0.127 38.295 38.460 -0.065 0.000 0.983 904 Y HN 0.226 nan 8.280 nan 0.000 0.524 905 E N -0.784 119.340 120.200 -0.128 0.000 2.338 905 E HA -0.132 4.218 4.350 0.001 0.000 0.197 905 E C 1.938 178.433 176.600 -0.175 0.000 1.007 905 E CA 1.104 57.426 56.400 -0.129 0.000 0.849 905 E CB -0.749 28.918 29.700 -0.055 0.000 0.774 905 E HN 0.417 nan 8.360 nan 0.000 0.506 906 S N -0.153 115.390 115.700 -0.260 0.000 2.453 906 S HA -0.012 4.459 4.470 0.001 0.000 0.231 906 S C 0.399 174.910 174.600 -0.148 0.000 1.005 906 S CA -0.267 57.820 58.200 -0.189 0.000 0.949 906 S CB -0.552 62.543 63.200 -0.176 0.000 0.774 906 S HN 0.118 nan 8.310 nan 0.000 0.510 907 F N 1.737 121.602 119.950 -0.142 0.000 2.490 907 F HA 0.431 4.959 4.527 0.001 0.000 0.336 907 F C 0.290 176.035 175.800 -0.092 0.000 1.178 907 F CA -1.829 56.060 58.000 -0.185 0.000 1.301 907 F CB 0.052 38.782 39.000 -0.450 0.000 1.175 907 F HN 0.132 nan 8.300 nan 0.000 0.593 908 F N 2.497 122.496 119.950 0.081 0.000 2.404 908 F HA 0.259 4.787 4.527 0.001 0.000 0.358 908 F C 0.188 175.994 175.800 0.009 0.000 1.120 908 F CA -0.743 57.271 58.000 0.024 0.000 1.144 908 F CB 0.229 39.242 39.000 0.021 0.000 1.133 908 F HN 0.517 nan 8.300 nan 0.000 0.495 909 E N 5.270 125.065 120.200 -0.674 0.000 2.229 909 E HA 0.542 4.893 4.350 0.001 0.000 0.283 909 E C 0.305 176.405 176.600 -0.833 0.000 1.030 909 E CA 0.283 56.363 56.400 -0.533 0.000 0.836 909 E CB 0.603 30.118 29.700 -0.308 0.000 1.068 909 E HN 1.061 nan 8.360 nan 0.000 0.401 910 G N 3.180 111.754 108.800 -0.377 0.000 2.549 910 G HA2 -0.246 3.714 3.960 0.001 0.000 0.404 910 G HA3 -0.246 3.714 3.960 0.001 0.000 0.404 910 G C -0.766 174.236 174.900 0.169 0.000 1.292 910 G CA -0.434 44.570 45.100 -0.161 0.000 0.935 910 G HN 0.661 nan 8.290 nan 0.000 0.512 911 Q N 0.014 119.924 119.800 0.183 0.000 2.244 911 Q HA 0.407 4.748 4.340 0.001 0.000 0.276 911 Q C 1.342 177.487 176.000 0.242 0.000 1.122 911 Q CA 0.829 56.654 55.803 0.037 0.000 0.920 911 Q CB 0.092 28.500 28.738 -0.551 0.000 1.186 911 Q HN 1.255 nan 8.270 nan 0.000 0.393 912 S N 2.230 118.008 115.700 0.130 0.000 2.578 912 S HA 0.571 5.042 4.470 0.001 0.000 0.231 912 S C -0.109 174.197 174.600 -0.490 0.000 0.994 912 S CA 0.020 58.058 58.200 -0.270 0.000 0.956 912 S CB 0.884 63.957 63.200 -0.211 0.000 0.870 912 S HN 0.619 nan 8.310 nan 0.000 0.494 913 A N 1.006 123.421 122.820 -0.675 0.000 2.601 913 A HA 0.789 5.109 4.320 0.001 0.000 0.291 913 A C -3.375 173.889 177.584 -0.534 0.000 1.075 913 A CA -1.506 50.106 52.037 -0.707 0.000 0.671 913 A CB 0.168 18.579 19.000 -0.982 0.000 1.277 913 A HN 0.170 nan 8.150 nan 0.000 0.417 914 P HA 0.358 nan 4.420 nan 0.000 0.269 914 P C -0.731 176.699 177.300 0.217 0.000 1.209 914 P CA 0.475 63.526 63.100 -0.080 0.000 0.776 914 P CB 0.194 31.887 31.700 -0.012 0.000 0.876 915 W N 1.757 123.164 121.300 0.177 0.000 0.914 915 W HA 0.334 4.994 4.660 0.001 0.000 0.309 915 W C -0.287 176.289 176.519 0.095 0.000 0.853 915 W CA -0.770 56.695 57.345 0.200 0.000 1.608 915 W CB -1.846 27.779 29.460 0.273 0.000 1.509 915 W HN 0.099 nan 8.180 nan 0.000 0.499 916 D N 0.876 121.481 120.400 0.341 0.000 2.149 916 D HA -0.177 4.464 4.640 0.001 0.000 0.198 916 D C 1.771 178.122 176.300 0.085 0.000 0.990 916 D CA 2.265 56.382 54.000 0.194 0.000 0.839 916 D CB -0.251 40.626 40.800 0.127 0.000 0.948 916 D HN 0.262 nan 8.370 nan 0.000 0.460 917 S N 0.545 116.288 115.700 0.072 0.000 2.377 917 S HA -0.002 4.468 4.470 0.001 0.000 0.223 917 S C 2.152 176.557 174.600 -0.324 0.000 1.030 917 S CA 0.804 58.970 58.200 -0.056 0.000 0.970 917 S CB -0.137 63.094 63.200 0.052 0.000 0.830 917 S HN 0.353 nan 8.310 nan 0.000 0.473 918 A N 2.673 125.330 122.820 -0.272 0.000 1.933 918 A HA -0.145 4.175 4.320 0.001 0.000 0.218 918 A C 1.935 179.224 177.584 -0.491 0.000 1.175 918 A CA 1.629 53.336 52.037 -0.549 0.000 0.628 918 A CB -0.527 18.333 19.000 -0.233 0.000 0.814 918 A HN 0.654 nan 8.150 nan 0.000 0.444 919 K N 0.038 120.259 120.400 -0.299 0.000 2.476 919 K HA 0.144 4.465 4.320 0.001 0.000 0.196 919 K C -0.155 176.367 176.600 -0.130 0.000 1.025 919 K CA -0.166 55.999 56.287 -0.204 0.000 1.138 919 K CB 0.045 32.528 32.500 -0.028 0.000 0.860 919 K HN 0.218 nan 8.250 nan 0.000 0.515 920 K N 1.594 121.888 120.400 -0.176 0.000 2.350 920 K HA -0.040 4.280 4.320 0.001 0.000 0.279 920 K C 0.118 176.643 176.600 -0.126 0.000 1.027 920 K CA 0.008 56.220 56.287 -0.124 0.000 0.969 920 K CB 1.088 33.509 32.500 -0.131 0.000 0.954 920 K HN 0.056 nan 8.250 nan 0.000 0.474 921 D N 2.607 122.961 120.400 -0.076 0.000 2.149 921 D HA -0.188 4.452 4.640 0.001 0.000 0.198 921 D C 1.276 177.535 176.300 -0.069 0.000 0.990 921 D CA 1.471 55.432 54.000 -0.065 0.000 0.839 921 D CB 0.398 41.175 40.800 -0.039 0.000 0.948 921 D HN 0.573 nan 8.370 nan 0.000 0.460 922 E N -0.528 119.632 120.200 -0.067 0.000 2.478 922 E HA -0.117 4.233 4.350 0.001 0.000 0.198 922 E C 0.727 177.284 176.600 -0.072 0.000 1.046 922 E CA 0.555 56.923 56.400 -0.055 0.000 0.870 922 E CB -0.218 29.459 29.700 -0.038 0.000 0.818 922 E HN 0.326 nan 8.360 nan 0.000 0.527 923 N N 0.792 119.410 118.700 -0.136 0.000 2.184 923 N HA 0.046 4.787 4.740 0.001 0.000 0.206 923 N C 1.384 176.802 175.510 -0.153 0.000 1.151 923 N CA -0.095 52.843 53.050 -0.186 0.000 0.878 923 N CB 0.185 38.370 38.487 -0.505 0.000 1.014 923 N HN 0.169 nan 8.380 nan 0.000 0.512 924 R N 1.415 121.842 120.500 -0.122 0.000 2.091 924 R HA -0.091 4.249 4.340 0.001 0.000 0.238 924 R C 1.642 177.899 176.300 -0.072 0.000 1.136 924 R CA 1.211 57.249 56.100 -0.103 0.000 0.959 924 R CB -0.009 30.243 30.300 -0.081 0.000 0.856 924 R HN 0.134 nan 8.270 nan 0.000 0.437 925 M N -0.031 119.540 119.600 -0.049 0.000 2.682 925 M HA 0.023 4.504 4.480 0.001 0.000 0.235 925 M C 0.076 176.363 176.300 -0.021 0.000 1.114 925 M CA 1.417 56.695 55.300 -0.037 0.000 1.053 925 M CB -0.119 32.466 32.600 -0.026 0.000 1.599 925 M HN -0.064 nan 8.290 nan 0.000 0.520 926 K N 0.641 121.046 120.400 0.008 0.000 2.358 926 K HA 0.245 4.566 4.320 0.001 0.000 0.200 926 K C -0.366 176.264 176.600 0.049 0.000 1.030 926 K CA -0.094 56.226 56.287 0.056 0.000 1.097 926 K CB 0.448 33.057 32.500 0.182 0.000 0.862 926 K HN 0.284 nan 8.250 nan 0.000 0.534 927 N N 1.266 119.966 118.700 0.001 0.000 2.408 927 N HA 0.156 4.896 4.740 0.001 0.000 0.280 927 N C 0.182 175.630 175.510 -0.104 0.000 1.002 927 N CA -0.173 52.856 53.050 -0.035 0.000 0.907 927 N CB 1.924 40.371 38.487 -0.067 0.000 1.161 927 N HN 0.003 nan 8.380 nan 0.000 0.488 928 R N 1.971 122.393 120.500 -0.130 0.000 2.055 928 R HA 0.039 4.380 4.340 0.001 0.000 0.228 928 R C -0.216 175.811 176.300 -0.456 0.000 1.143 928 R CA 1.370 57.294 56.100 -0.292 0.000 0.945 928 R CB 0.137 30.279 30.300 -0.265 0.000 0.841 928 R HN 0.512 nan 8.270 nan 0.000 0.429 929 Y N -0.958 119.298 120.300 -0.073 0.000 2.328 929 Y HA 0.311 4.861 4.550 0.001 0.000 0.337 929 Y C 1.111 176.952 175.900 -0.097 0.000 0.966 929 Y CA -0.566 57.494 58.100 -0.067 0.000 1.136 929 Y CB 1.956 40.383 38.460 -0.054 0.000 1.170 929 Y HN 0.181 nan 8.280 nan 0.000 0.470 930 G N 2.103 110.913 108.800 0.017 0.000 2.479 930 G HA2 -0.290 3.671 3.960 0.001 0.000 0.220 930 G HA3 -0.290 3.671 3.960 0.001 0.000 0.220 930 G C 1.244 176.093 174.900 -0.085 0.000 1.115 930 G CA 1.168 46.232 45.100 -0.060 0.000 0.757 930 G HN 0.711 nan 8.290 nan 0.000 0.560 931 N N -0.092 118.618 118.700 0.017 0.000 2.325 931 N HA 0.035 4.776 4.740 0.001 0.000 0.182 931 N C 0.490 176.029 175.510 0.047 0.000 1.088 931 N CA 0.049 53.141 53.050 0.070 0.000 0.879 931 N CB 0.252 38.812 38.487 0.121 0.000 0.983 931 N HN 0.146 nan 8.380 nan 0.000 0.471 932 I N 3.509 124.075 120.570 -0.005 0.000 2.523 932 I HA 0.347 4.517 4.170 0.001 0.000 0.281 932 I C 0.246 176.293 176.117 -0.117 0.000 1.126 932 I CA -0.725 60.563 61.300 -0.020 0.000 1.187 932 I CB -0.261 37.735 38.000 -0.007 0.000 1.478 932 I HN 0.104 nan 8.210 nan 0.000 0.522 933 I N 0.362 120.744 120.570 -0.314 0.000 3.133 933 I HA 0.892 5.062 4.170 0.001 0.000 0.311 933 I C 0.147 176.150 176.117 -0.189 0.000 1.072 933 I CA -1.153 59.930 61.300 -0.362 0.000 1.015 933 I CB 2.180 39.789 38.000 -0.652 0.000 1.233 933 I HN 0.254 nan 8.210 nan 0.000 0.473 934 A N 2.417 125.221 122.820 -0.026 0.000 2.354 934 A HA 0.459 4.780 4.320 0.001 0.000 0.281 934 A C -0.831 176.943 177.584 0.317 0.000 1.174 934 A CA -0.207 51.879 52.037 0.081 0.000 0.828 934 A CB -0.343 18.687 19.000 0.050 0.000 1.099 934 A HN 0.502 nan 8.150 nan 0.000 0.516 935 Y N 1.877 122.372 120.300 0.326 0.000 2.610 935 Y HA -0.039 4.512 4.550 0.001 0.000 0.332 935 Y C 1.512 177.551 175.900 0.231 0.000 1.201 935 Y CA -0.311 57.990 58.100 0.335 0.000 1.465 935 Y CB 0.241 38.846 38.460 0.240 0.000 1.283 935 Y HN 0.789 nan 8.280 nan 0.000 0.563 936 D N 0.957 121.634 120.400 0.462 0.000 2.106 936 D HA -0.236 4.404 4.640 0.001 0.000 0.191 936 D C 2.061 178.515 176.300 0.257 0.000 0.997 936 D CA 2.068 56.254 54.000 0.310 0.000 0.834 936 D CB -0.316 40.639 40.800 0.259 0.000 0.956 936 D HN 0.814 nan 8.370 nan 0.000 0.448 937 H N 0.440 119.610 119.070 0.167 0.000 2.489 937 H HA -0.007 4.549 4.556 0.001 0.000 0.295 937 H C 1.102 176.528 175.328 0.164 0.000 1.082 937 H CA 1.652 57.776 56.048 0.128 0.000 1.295 937 H CB -0.100 29.704 29.762 0.070 0.000 1.380 937 H HN 0.153 nan 8.280 nan 0.000 0.548 938 S N 0.041 115.607 115.700 -0.224 0.000 2.780 938 S HA 0.167 4.638 4.470 0.001 0.000 0.248 938 S C 0.712 175.348 174.600 0.060 0.000 1.036 938 S CA -0.836 57.315 58.200 -0.082 0.000 1.061 938 S CB 0.416 63.477 63.200 -0.231 0.000 1.037 938 S HN 0.552 nan 8.310 nan 0.000 0.584 939 R N 0.842 121.380 120.500 0.063 0.000 2.694 939 R HA 0.506 4.847 4.340 0.001 0.000 0.268 939 R C -0.751 175.525 176.300 -0.041 0.000 1.061 939 R CA -0.525 55.576 56.100 0.002 0.000 1.133 939 R CB 0.255 30.596 30.300 0.067 0.000 1.020 939 R HN 0.031 nan 8.270 nan 0.000 0.475 940 V N 3.740 123.497 119.914 -0.261 0.000 2.408 940 V HA 0.197 4.318 4.120 0.001 0.000 0.267 940 V C 0.608 176.599 176.094 -0.171 0.000 1.047 940 V CA -0.373 61.711 62.300 -0.360 0.000 0.937 940 V CB 0.627 32.097 31.823 -0.588 0.000 0.999 940 V HN 0.698 nan 8.190 nan 0.000 0.472 941 R N 4.638 125.119 120.500 -0.032 0.000 2.459 941 R HA 0.657 4.998 4.340 0.001 0.000 0.281 941 R C -0.735 175.512 176.300 -0.089 0.000 1.050 941 R CA -0.541 55.541 56.100 -0.031 0.000 1.055 941 R CB 1.026 31.345 30.300 0.033 0.000 1.045 941 R HN 0.567 nan 8.270 nan 0.000 0.495 942 L N 1.912 123.068 121.223 -0.111 0.000 2.334 942 L HA 0.320 4.661 4.340 0.001 0.000 0.270 942 L C 0.097 176.872 176.870 -0.159 0.000 1.018 942 L CA -0.958 53.782 54.840 -0.166 0.000 0.811 942 L CB 1.696 43.666 42.059 -0.149 0.000 1.271 942 L HN 0.425 nan 8.230 nan 0.000 0.443 943 Q N 0.992 120.656 119.800 -0.227 0.000 2.281 943 Q HA 0.100 4.440 4.340 0.001 0.000 0.267 943 Q C -0.394 175.564 176.000 -0.070 0.000 1.053 943 Q CA -0.090 55.617 55.803 -0.161 0.000 0.905 943 Q CB 0.426 29.062 28.738 -0.170 0.000 1.195 943 Q HN 0.464 nan 8.270 nan 0.000 0.398 944 T N 3.847 118.382 114.554 -0.033 0.000 2.822 944 T HA 0.023 4.374 4.350 0.001 0.000 0.288 944 T C 0.480 175.188 174.700 0.013 0.000 0.991 944 T CA 0.159 62.258 62.100 -0.001 0.000 1.176 944 T CB 0.012 68.886 68.868 0.010 0.000 0.951 944 T HN 0.370 nan 8.240 nan 0.000 0.526 945 I N 4.365 124.953 120.570 0.030 0.000 2.505 945 I HA 0.039 4.210 4.170 0.001 0.000 0.287 945 I C 0.676 176.820 176.117 0.044 0.000 1.104 945 I CA -0.570 60.763 61.300 0.055 0.000 1.387 945 I CB 0.318 38.373 38.000 0.092 0.000 1.404 945 I HN 0.618 nan 8.210 nan 0.000 0.528 946 E N 5.421 125.645 120.200 0.039 0.000 3.655 946 E HA -0.115 4.235 4.350 0.001 0.000 0.282 946 E C 1.203 177.820 176.600 0.028 0.000 0.811 946 E CA 1.323 57.742 56.400 0.031 0.000 0.985 946 E CB -0.377 29.340 29.700 0.030 0.000 0.926 946 E HN 0.895 nan 8.360 nan 0.000 0.560 947 G N 1.616 110.430 108.800 0.023 0.000 2.168 947 G HA2 -0.324 3.637 3.960 0.001 0.000 0.263 947 G HA3 -0.324 3.637 3.960 0.001 0.000 0.263 947 G C 0.144 175.057 174.900 0.022 0.000 0.977 947 G CA 0.334 45.446 45.100 0.020 0.000 0.659 947 G HN 0.978 nan 8.290 nan 0.000 0.533 948 D N 0.656 121.071 120.400 0.026 0.000 2.464 948 D HA 0.655 5.295 4.640 0.001 0.000 0.243 948 D C 0.461 176.777 176.300 0.027 0.000 1.104 948 D CA 0.374 54.391 54.000 0.028 0.000 0.883 948 D CB 0.394 41.217 40.800 0.038 0.000 1.050 948 D HN 0.374 nan 8.370 nan 0.000 0.524 949 T N 1.888 116.455 114.554 0.022 0.000 2.900 949 T HA 0.252 4.603 4.350 0.001 0.000 0.307 949 T C 1.261 175.974 174.700 0.023 0.000 1.065 949 T CA 0.041 62.153 62.100 0.021 0.000 1.105 949 T CB 0.602 69.479 68.868 0.016 0.000 0.979 949 T HN 0.662 nan 8.240 nan 0.000 0.544 950 N N -0.557 118.160 118.700 0.027 0.000 2.936 950 N HA -0.201 4.540 4.740 0.001 0.000 0.236 950 N C 0.834 176.379 175.510 0.057 0.000 0.930 950 N CA 1.322 54.391 53.050 0.032 0.000 0.966 950 N CB -1.673 36.820 38.487 0.009 0.000 1.090 950 N HN 0.803 nan 8.380 nan 0.000 0.592 951 S N 0.334 116.063 115.700 0.048 0.000 2.763 951 S HA 0.074 4.544 4.470 0.001 0.000 0.237 951 S C 0.770 175.389 174.600 0.031 0.000 0.966 951 S CA 0.328 58.557 58.200 0.047 0.000 1.017 951 S CB 0.044 63.270 63.200 0.043 0.000 0.780 951 S HN 0.353 nan 8.310 nan 0.000 0.476 952 D N -0.431 120.000 120.400 0.051 0.000 2.395 952 D HA 0.056 4.696 4.640 0.001 0.000 0.213 952 D C -0.130 176.205 176.300 0.059 0.000 1.110 952 D CA -0.481 53.537 54.000 0.029 0.000 0.835 952 D CB -0.314 40.509 40.800 0.038 0.000 0.965 952 D HN 0.529 nan 8.370 nan 0.000 0.505 953 Y N 0.775 121.048 120.300 -0.046 0.000 2.377 953 Y HA 0.583 5.133 4.550 0.001 0.000 0.339 953 Y C -1.205 174.650 175.900 -0.074 0.000 1.011 953 Y CA -1.218 56.851 58.100 -0.053 0.000 1.093 953 Y CB 1.269 39.704 38.460 -0.042 0.000 1.201 953 Y HN -0.072 nan 8.280 nan 0.000 0.455 954 I N 5.449 125.420 120.570 -0.999 0.000 2.656 954 I HA 0.284 4.455 4.170 0.001 0.000 0.292 954 I C -1.257 174.173 176.117 -1.144 0.000 1.144 954 I CA -0.878 59.934 61.300 -0.814 0.000 1.038 954 I CB 1.656 39.399 38.000 -0.428 0.000 1.244 954 I HN 0.718 nan 8.210 nan 0.000 0.420 955 N N 5.341 123.593 118.700 -0.746 0.000 2.671 955 N HA 0.424 5.164 4.740 0.001 0.000 0.274 955 N C -0.674 174.654 175.510 -0.303 0.000 1.188 955 N CA 0.219 53.012 53.050 -0.428 0.000 1.065 955 N CB 0.139 38.546 38.487 -0.133 0.000 1.415 955 N HN 0.773 nan 8.380 nan 0.000 0.511 956 G N 1.266 109.868 108.800 -0.330 0.000 2.720 956 G HA2 0.468 4.429 3.960 0.001 0.000 0.295 956 G HA3 0.468 4.429 3.960 0.001 0.000 0.295 956 G C -1.450 173.298 174.900 -0.252 0.000 1.437 956 G CA -0.848 44.096 45.100 -0.259 0.000 0.886 956 G HN 0.488 nan 8.290 nan 0.000 0.509 957 N N -0.759 117.819 118.700 -0.204 0.000 2.229 957 N HA 0.520 5.260 4.740 0.001 0.000 0.298 957 N C -1.429 174.001 175.510 -0.132 0.000 1.114 957 N CA -0.674 52.281 53.050 -0.160 0.000 0.776 957 N CB 1.962 40.405 38.487 -0.073 0.000 1.501 957 N HN 0.463 nan 8.380 nan 0.000 0.474 958 Y N 0.988 121.281 120.300 -0.013 0.000 2.336 958 Y HA 0.460 5.011 4.550 0.001 0.000 0.331 958 Y C 0.206 176.136 175.900 0.050 0.000 1.211 958 Y CA 0.063 58.175 58.100 0.021 0.000 1.346 958 Y CB 0.565 39.034 38.460 0.016 0.000 1.271 958 Y HN 0.230 nan 8.280 nan 0.000 0.538 959 I N 2.844 123.594 120.570 0.300 0.000 2.656 959 I HA 0.173 4.344 4.170 0.001 0.000 0.292 959 I C -1.102 175.203 176.117 0.314 0.000 1.144 959 I CA -1.079 60.368 61.300 0.245 0.000 1.038 959 I CB 2.033 40.144 38.000 0.184 0.000 1.244 959 I HN 0.476 nan 8.210 nan 0.000 0.420 960 D N 3.755 124.291 120.400 0.228 0.000 2.362 960 D HA 0.364 5.004 4.640 0.001 0.000 0.242 960 D C 0.327 176.819 176.300 0.320 0.000 1.132 960 D CA 0.267 54.387 54.000 0.201 0.000 0.907 960 D CB 1.513 42.372 40.800 0.098 0.000 1.195 960 D HN 0.687 nan 8.370 nan 0.000 0.429 961 G N -0.251 108.702 108.800 0.254 0.000 2.613 961 G HA2 0.105 4.065 3.960 0.001 0.000 0.303 961 G HA3 0.105 4.065 3.960 0.001 0.000 0.303 961 G C 0.528 175.512 174.900 0.139 0.000 1.312 961 G CA -0.400 44.890 45.100 0.318 0.000 1.036 961 G HN 0.449 nan 8.290 nan 0.000 0.513 962 Y N -0.311 119.997 120.300 0.015 0.000 2.062 962 Y HA -0.243 4.308 4.550 0.002 0.000 0.273 962 Y C 1.625 177.343 175.900 -0.303 0.000 1.206 962 Y CA 2.468 60.501 58.100 -0.112 0.000 1.125 962 Y CB 0.143 38.570 38.460 -0.054 0.000 0.951 962 Y HN 0.433 nan 8.280 nan 0.000 0.501 963 H N -0.278 118.611 119.070 -0.303 0.000 2.885 963 H HA 0.373 4.930 4.556 0.001 0.000 0.237 963 H C -0.634 174.575 175.328 -0.198 0.000 1.229 963 H CA -0.212 55.630 56.048 -0.344 0.000 0.947 963 H CB 0.249 29.747 29.762 -0.441 0.000 2.223 963 H HN 0.107 nan 8.280 nan 0.000 0.628 964 R N 2.199 122.642 120.500 -0.095 0.000 2.473 964 R HA 0.267 4.608 4.340 0.001 0.000 0.303 964 R C -2.958 173.312 176.300 -0.050 0.000 1.002 964 R CA -1.676 54.354 56.100 -0.116 0.000 0.884 964 R CB 2.450 32.570 30.300 -0.301 0.000 1.173 964 R HN 0.112 nan 8.270 nan 0.000 0.464 965 P HA -0.006 nan 4.420 nan 0.000 0.271 965 P C -0.582 176.710 177.300 -0.012 0.000 1.216 965 P CA -0.128 62.959 63.100 -0.021 0.000 0.776 965 P CB 0.514 32.187 31.700 -0.046 0.000 0.881 966 N N 0.450 119.166 118.700 0.027 0.000 2.727 966 N HA -0.226 4.514 4.740 0.001 0.000 0.249 966 N C 0.736 176.318 175.510 0.120 0.000 1.048 966 N CA 0.853 53.941 53.050 0.063 0.000 0.714 966 N CB -2.397 35.965 38.487 -0.208 0.000 0.959 966 N HN 0.664 nan 8.380 nan 0.000 0.544 967 H N -1.015 118.025 119.070 -0.051 0.000 2.495 967 H HA 0.083 4.639 4.556 0.001 0.000 0.287 967 H C -0.121 174.984 175.328 -0.371 0.000 1.033 967 H CA 1.481 57.362 56.048 -0.280 0.000 1.307 967 H CB 0.247 29.723 29.762 -0.476 0.000 1.401 967 H HN 0.469 nan 8.280 nan 0.000 0.555 968 Y N -1.306 119.022 120.300 0.046 0.000 2.605 968 Y HA 0.467 5.017 4.550 0.000 0.000 0.343 968 Y C -0.621 175.302 175.900 0.039 0.000 1.036 968 Y CA -1.355 56.735 58.100 -0.016 0.000 1.065 968 Y CB 1.659 40.117 38.460 -0.003 0.000 1.288 968 Y HN -0.243 nan 8.280 nan 0.000 0.481 969 I N 1.967 122.627 120.570 0.150 0.000 2.439 969 I HA 0.536 4.707 4.170 0.001 0.000 0.283 969 I C -0.716 175.394 176.117 -0.011 0.000 1.023 969 I CA -0.829 60.460 61.300 -0.019 0.000 1.100 969 I CB 1.394 39.303 38.000 -0.153 0.000 1.238 969 I HN 0.770 nan 8.210 nan 0.000 0.445 970 A N 5.325 128.131 122.820 -0.024 0.000 2.309 970 A HA 0.766 5.087 4.320 0.001 0.000 0.290 970 A C 0.060 177.605 177.584 -0.064 0.000 1.206 970 A CA -0.038 51.981 52.037 -0.030 0.000 0.850 970 A CB 0.110 19.089 19.000 -0.035 0.000 1.118 970 A HN 0.678 nan 8.150 nan 0.000 0.523 971 T N 0.930 115.463 114.554 -0.035 0.000 2.864 971 T HA 0.600 4.951 4.350 0.001 0.000 0.289 971 T C -0.209 174.471 174.700 -0.033 0.000 1.082 971 T CA -0.871 61.192 62.100 -0.062 0.000 1.009 971 T CB 1.164 69.993 68.868 -0.065 0.000 1.234 971 T HN 0.807 nan 8.240 nan 0.000 0.526 972 Q N 0.133 119.884 119.800 -0.082 0.000 2.256 972 Q HA 0.604 4.944 4.340 0.001 0.000 0.232 972 Q C 0.296 176.171 176.000 -0.209 0.000 0.965 972 Q CA -1.088 54.674 55.803 -0.068 0.000 0.908 972 Q CB 0.436 29.140 28.738 -0.057 0.000 1.209 972 Q HN 0.896 nan 8.270 nan 0.000 0.489 973 G N 2.097 110.796 108.800 -0.168 0.000 2.343 973 G HA2 0.303 4.264 3.960 0.001 0.000 0.254 973 G HA3 0.303 4.264 3.960 0.001 0.000 0.254 973 G C -2.350 172.290 174.900 -0.432 0.000 1.277 973 G CA -0.982 43.883 45.100 -0.393 0.000 0.909 973 G HN 0.464 nan 8.290 nan 0.000 0.502 974 P HA -0.016 nan 4.420 nan 0.000 0.267 974 P C 0.130 177.281 177.300 -0.248 0.000 1.195 974 P CA 0.617 63.404 63.100 -0.521 0.000 0.773 974 P CB 0.473 31.669 31.700 -0.840 0.000 0.837 975 M N 1.381 120.879 119.600 -0.170 0.000 2.705 975 M HA 0.248 4.729 4.480 0.001 0.000 0.311 975 M C 1.604 177.868 176.300 -0.060 0.000 1.214 975 M CA -0.387 54.852 55.300 -0.103 0.000 0.920 975 M CB 1.322 33.864 32.600 -0.096 0.000 1.687 975 M HN 0.290 nan 8.290 nan 0.000 0.481 976 Q N 0.419 120.199 119.800 -0.033 0.000 2.096 976 Q HA -0.223 4.118 4.340 0.001 0.000 0.204 976 Q C 1.205 177.218 176.000 0.021 0.000 0.982 976 Q CA 1.946 57.751 55.803 0.002 0.000 0.850 976 Q CB -0.046 28.692 28.738 0.000 0.000 0.901 976 Q HN 0.584 nan 8.270 nan 0.000 0.422 977 E N -0.549 119.654 120.200 0.004 0.000 2.268 977 E HA -0.108 4.242 4.350 0.001 0.000 0.195 977 E C 1.364 177.985 176.600 0.036 0.000 0.995 977 E CA 1.498 57.911 56.400 0.022 0.000 0.836 977 E CB 0.055 29.757 29.700 0.005 0.000 0.763 977 E HN 0.425 nan 8.360 nan 0.000 0.491 978 T N -2.763 111.794 114.554 0.005 0.000 3.174 978 T HA 0.292 4.642 4.350 0.001 0.000 0.269 978 T C 1.393 176.094 174.700 0.001 0.000 1.017 978 T CA -0.355 61.743 62.100 -0.004 0.000 0.899 978 T CB -0.304 68.530 68.868 -0.057 0.000 1.077 978 T HN 0.001 nan 8.240 nan 0.000 0.552 979 I N 0.067 120.665 120.570 0.045 0.000 2.226 979 I HA -0.093 4.078 4.170 0.001 0.000 0.245 979 I C 2.313 178.552 176.117 0.204 0.000 1.100 979 I CA 1.391 62.732 61.300 0.068 0.000 1.374 979 I CB -0.385 37.676 38.000 0.102 0.000 1.057 979 I HN 0.259 nan 8.210 nan 0.000 0.413 980 Y N 2.160 122.525 120.300 0.109 0.000 2.181 980 Y HA -0.286 4.264 4.550 0.001 0.000 0.288 980 Y C 2.188 178.159 175.900 0.119 0.000 1.146 980 Y CA 1.538 59.729 58.100 0.151 0.000 1.164 980 Y CB -0.561 37.976 38.460 0.129 0.000 0.982 980 Y HN 0.222 nan 8.280 nan 0.000 0.515 981 D N -0.444 119.890 120.400 -0.110 0.000 2.149 981 D HA -0.227 4.413 4.640 0.001 0.000 0.198 981 D C 2.079 178.248 176.300 -0.218 0.000 0.990 981 D CA 1.466 55.328 54.000 -0.231 0.000 0.839 981 D CB -0.831 39.896 40.800 -0.121 0.000 0.948 981 D HN 0.426 nan 8.370 nan 0.000 0.460 982 F N -0.156 119.609 119.950 -0.308 0.000 2.075 982 F HA -0.146 4.381 4.527 0.001 0.000 0.297 982 F C 2.031 177.583 175.800 -0.413 0.000 1.113 982 F CA 1.444 59.177 58.000 -0.445 0.000 1.218 982 F CB -0.495 38.113 39.000 -0.653 0.000 0.984 982 F HN -0.052 nan 8.300 nan 0.000 0.472 983 W N 1.548 122.767 121.300 -0.134 0.000 2.381 983 W HA -0.119 4.542 4.660 0.000 0.000 0.301 983 W C 2.742 179.185 176.519 -0.127 0.000 1.205 983 W CA 1.576 58.847 57.345 -0.123 0.000 1.285 983 W CB -0.443 29.032 29.460 0.025 0.000 1.133 983 W HN -0.005 nan 8.180 nan 0.000 0.521 984 R N 0.561 121.027 120.500 -0.056 0.000 2.148 984 R HA -0.140 4.200 4.340 0.001 0.000 0.227 984 R C 1.960 178.247 176.300 -0.022 0.000 1.103 984 R CA 1.650 57.694 56.100 -0.094 0.000 0.983 984 R CB -1.046 28.983 30.300 -0.452 0.000 0.874 984 R HN 0.297 nan 8.270 nan 0.000 0.451 985 M N 1.284 120.781 119.600 -0.171 0.000 2.077 985 M HA -0.103 4.378 4.480 0.001 0.000 0.261 985 M C 1.933 178.152 176.300 -0.136 0.000 1.070 985 M CA 1.560 56.756 55.300 -0.174 0.000 1.125 985 M CB -0.006 32.398 32.600 -0.327 0.000 1.339 985 M HN 0.061 nan 8.290 nan 0.000 0.409 986 V N 0.356 120.099 119.914 -0.286 0.000 2.324 986 V HA -0.337 3.783 4.120 0.001 0.000 0.250 986 V C 2.168 178.277 176.094 0.025 0.000 1.060 986 V CA 2.333 64.500 62.300 -0.223 0.000 1.042 986 V CB -1.051 30.577 31.823 -0.326 0.000 0.650 986 V HN 0.757 nan 8.190 nan 0.000 0.450 987 W N 0.368 121.673 121.300 0.008 0.000 2.408 987 W HA -0.210 4.450 4.660 0.001 0.000 0.311 987 W C 2.648 179.196 176.519 0.048 0.000 1.190 987 W CA 2.042 59.426 57.345 0.066 0.000 1.321 987 W CB -0.609 28.916 29.460 0.108 0.000 1.143 987 W HN 0.441 nan 8.180 nan 0.000 0.501 988 H N 0.658 119.837 119.070 0.183 0.000 2.421 988 H HA -0.127 4.429 4.556 0.001 0.000 0.298 988 H C 1.788 177.108 175.328 -0.014 0.000 1.087 988 H CA 2.212 58.314 56.048 0.089 0.000 1.330 988 H CB -0.072 29.738 29.762 0.081 0.000 1.388 988 H HN -0.032 nan 8.280 nan 0.000 0.526 989 E N 0.221 120.412 120.200 -0.015 0.000 2.489 989 E HA -0.060 4.291 4.350 0.001 0.000 0.193 989 E C 0.326 176.849 176.600 -0.128 0.000 1.057 989 E CA 0.368 56.733 56.400 -0.058 0.000 0.866 989 E CB -0.163 29.532 29.700 -0.008 0.000 0.916 989 E HN 0.505 nan 8.360 nan 0.000 0.500 990 N N 1.188 119.763 118.700 -0.208 0.000 2.727 990 N HA -0.148 4.593 4.740 0.001 0.000 0.249 990 N C -1.069 174.346 175.510 -0.158 0.000 1.048 990 N CA 0.853 53.750 53.050 -0.254 0.000 0.714 990 N CB -1.356 36.989 38.487 -0.236 0.000 0.959 990 N HN -0.058 nan 8.380 nan 0.000 0.544 991 T N -0.170 114.311 114.554 -0.122 0.000 2.919 991 T HA 0.506 4.856 4.350 0.001 0.000 0.302 991 T C 1.365 176.047 174.700 -0.030 0.000 1.031 991 T CA 0.267 62.322 62.100 -0.075 0.000 1.127 991 T CB 1.406 70.214 68.868 -0.100 0.000 0.952 991 T HN 0.436 nan 8.240 nan 0.000 0.540 992 A N 2.445 125.271 122.820 0.010 0.000 2.211 992 A HA 0.458 4.778 4.320 0.001 0.000 0.208 992 A C 0.875 178.547 177.584 0.146 0.000 1.250 992 A CA -0.166 51.913 52.037 0.069 0.000 0.935 992 A CB 0.616 19.648 19.000 0.054 0.000 0.982 992 A HN 0.603 nan 8.150 nan 0.000 0.490 993 S N 0.010 115.788 115.700 0.130 0.000 2.561 993 S HA 0.665 5.136 4.470 0.001 0.000 0.303 993 S C -0.838 173.852 174.600 0.151 0.000 1.110 993 S CA -0.241 58.095 58.200 0.227 0.000 1.034 993 S CB 1.320 64.621 63.200 0.167 0.000 1.010 993 S HN 0.283 nan 8.310 nan 0.000 0.482 994 I N 3.393 124.102 120.570 0.231 0.000 2.362 994 I HA 0.402 4.572 4.170 0.001 0.000 0.289 994 I C -1.176 175.046 176.117 0.174 0.000 0.994 994 I CA -0.684 60.721 61.300 0.174 0.000 1.158 994 I CB 1.238 39.376 38.000 0.230 0.000 1.315 994 I HN 0.443 nan 8.210 nan 0.000 0.451 995 I N 7.068 127.640 120.570 0.003 0.000 2.312 995 I HA 0.337 4.508 4.170 0.001 0.000 0.290 995 I C -0.078 175.885 176.117 -0.256 0.000 1.008 995 I CA -0.147 61.083 61.300 -0.116 0.000 1.226 995 I CB 1.366 39.033 38.000 -0.554 0.000 1.371 995 I HN 0.534 nan 8.210 nan 0.000 0.468 996 M N 7.360 126.832 119.600 -0.213 0.000 2.072 996 M HA 0.465 4.946 4.480 0.001 0.000 0.331 996 M C -1.104 175.065 176.300 -0.218 0.000 1.004 996 M CA -0.388 54.573 55.300 -0.564 0.000 0.952 996 M CB 0.903 33.189 32.600 -0.524 0.000 1.511 996 M HN 0.330 nan 8.290 nan 0.000 0.422 997 V N 3.707 123.484 119.914 -0.229 0.000 2.802 997 V HA 0.331 4.451 4.120 0.001 0.000 0.350 997 V C -0.077 175.988 176.094 -0.049 0.000 1.233 997 V CA -0.166 62.112 62.300 -0.037 0.000 1.337 997 V CB 0.101 31.888 31.823 -0.061 0.000 1.497 997 V HN 0.935 nan 8.190 nan 0.000 0.616 998 T N 0.261 114.815 114.554 -0.001 0.000 2.889 998 T HA 0.407 4.757 4.350 0.001 0.000 0.315 998 T C -0.982 173.829 174.700 0.184 0.000 1.291 998 T CA -0.455 61.669 62.100 0.040 0.000 1.028 998 T CB 1.976 70.853 68.868 0.015 0.000 1.235 998 T HN 0.264 nan 8.240 nan 0.000 0.491 999 N N 2.138 120.950 118.700 0.186 0.000 2.495 999 N HA 0.400 5.141 4.740 0.001 0.000 0.280 999 N C 1.481 177.109 175.510 0.196 0.000 1.168 999 N CA -0.442 52.755 53.050 0.246 0.000 0.978 999 N CB 1.373 39.948 38.487 0.147 0.000 1.191 999 N HN 0.545 nan 8.380 nan 0.000 0.497 1000 L N 0.306 121.661 121.223 0.221 0.000 2.083 1000 L HA -0.080 4.260 4.340 0.001 0.000 0.209 1000 L C 0.951 177.880 176.870 0.098 0.000 1.083 1000 L CA 1.002 55.937 54.840 0.158 0.000 0.752 1000 L CB -0.131 42.015 42.059 0.146 0.000 0.899 1000 L HN 0.374 nan 8.230 nan 0.000 0.433 1001 V N -2.191 117.776 119.914 0.088 0.000 2.686 1001 V HA 0.539 4.660 4.120 0.001 0.000 0.306 1001 V C -1.187 174.946 176.094 0.066 0.000 1.065 1001 V CA -0.592 61.746 62.300 0.064 0.000 0.894 1001 V CB 2.139 33.989 31.823 0.044 0.000 1.004 1001 V HN 0.151 nan 8.190 nan 0.000 0.424 1002 E N 3.415 123.652 120.200 0.063 0.000 2.275 1002 E HA 0.621 4.972 4.350 0.001 0.000 0.270 1002 E C -0.387 176.248 176.600 0.058 0.000 0.882 1002 E CA -0.939 55.500 56.400 0.065 0.000 0.758 1002 E CB 2.295 32.038 29.700 0.072 0.000 1.195 1002 E HN 1.041 nan 8.360 nan 0.000 0.419 1003 V N 2.336 122.283 119.914 0.055 0.000 4.935 1003 V HA -0.334 3.787 4.120 0.001 0.000 0.273 1003 V C 1.171 177.285 176.094 0.033 0.000 0.517 1003 V CA 1.473 63.799 62.300 0.043 0.000 0.745 1003 V CB -2.096 29.755 31.823 0.046 0.000 0.647 1003 V HN 1.232 nan 8.190 nan 0.000 1.220 1004 G N -0.635 108.184 108.800 0.031 0.000 2.205 1004 G HA2 -0.314 3.647 3.960 0.001 0.000 0.261 1004 G HA3 -0.314 3.647 3.960 0.001 0.000 0.261 1004 G C 0.154 175.069 174.900 0.025 0.000 0.980 1004 G CA 0.498 45.613 45.100 0.024 0.000 0.632 1004 G HN 0.793 nan 8.290 nan 0.000 0.533 1005 R N -0.087 120.434 120.500 0.035 0.000 2.407 1005 R HA 0.541 4.882 4.340 0.001 0.000 0.303 1005 R C -0.043 176.281 176.300 0.040 0.000 0.981 1005 R CA -0.753 55.369 56.100 0.036 0.000 0.905 1005 R CB 2.194 32.524 30.300 0.050 0.000 1.099 1005 R HN 0.050 nan 8.270 nan 0.000 0.459 1006 V N 4.863 124.792 119.914 0.026 0.000 2.415 1006 V HA 0.007 4.128 4.120 0.001 0.000 0.267 1006 V C 0.927 177.040 176.094 0.033 0.000 1.042 1006 V CA 0.322 62.636 62.300 0.023 0.000 1.000 1006 V CB 0.859 32.681 31.823 -0.001 0.000 1.015 1006 V HN 0.672 nan 8.190 nan 0.000 0.478 1007 K N 2.550 122.986 120.400 0.058 0.000 2.356 1007 K HA 0.234 4.554 4.320 0.001 0.000 0.195 1007 K C 0.215 176.858 176.600 0.073 0.000 1.037 1007 K CA 0.481 56.819 56.287 0.084 0.000 1.014 1007 K CB 0.272 32.830 32.500 0.096 0.000 0.815 1007 K HN 0.667 nan 8.250 nan 0.000 0.507 1008 C N 0.598 119.933 119.300 0.058 0.000 3.247 1008 C HA 0.368 4.829 4.460 0.001 0.000 0.375 1008 C C -0.281 174.733 174.990 0.040 0.000 1.102 1008 C CA -1.379 57.669 59.018 0.050 0.000 1.227 1008 C CB -0.027 27.797 27.740 0.139 0.000 1.586 1008 C HN 0.608 nan 8.230 nan 0.000 0.544 1009 C N 3.907 123.214 119.300 0.011 0.000 2.520 1009 C HA 0.610 5.070 4.460 0.001 0.000 0.376 1009 C C 0.411 175.371 174.990 -0.050 0.000 1.268 1009 C CA -0.370 58.636 59.018 -0.020 0.000 2.414 1009 C CB 0.288 28.010 27.740 -0.029 0.000 2.521 1009 C HN 1.093 nan 8.230 nan 0.000 0.618 1010 K N 2.299 122.561 120.400 -0.231 0.000 2.167 1010 K HA 0.125 4.445 4.320 0.001 0.000 0.275 1010 K C 0.314 176.643 176.600 -0.451 0.000 1.103 1010 K CA -0.229 55.662 56.287 -0.660 0.000 0.963 1010 K CB -0.156 31.893 32.500 -0.751 0.000 1.243 1010 K HN 0.909 nan 8.250 nan 0.000 0.407 1011 Y N 2.034 122.247 120.300 -0.144 0.000 2.529 1011 Y HA 0.158 4.708 4.550 0.001 0.000 0.290 1011 Y C -0.294 175.836 175.900 0.384 0.000 1.177 1011 Y CA -1.145 56.987 58.100 0.053 0.000 1.305 1011 Y CB -0.544 37.830 38.460 -0.142 0.000 1.047 1011 Y HN 0.417 nan 8.280 nan 0.000 0.522 1012 W N 1.145 122.415 121.300 -0.050 0.000 2.719 1012 W HA 0.831 5.492 4.660 0.002 0.000 0.352 1012 W C -3.101 173.542 176.519 0.206 0.000 1.085 1012 W CA -2.979 54.454 57.345 0.146 0.000 1.187 1012 W CB 0.810 30.252 29.460 -0.029 0.000 1.417 1012 W HN -0.313 nan 8.180 nan 0.000 0.557 1013 P HA 0.179 nan 4.420 nan 0.000 0.285 1013 P C -0.195 177.301 177.300 0.327 0.000 1.269 1013 P CA -0.135 63.102 63.100 0.228 0.000 0.844 1013 P CB 2.196 34.001 31.700 0.175 0.000 1.094 1014 D N -0.093 120.398 120.400 0.151 0.000 2.289 1014 D HA -0.066 4.575 4.640 0.001 0.000 0.207 1014 D C 0.739 177.121 176.300 0.135 0.000 0.966 1014 D CA 1.240 55.337 54.000 0.161 0.000 0.868 1014 D CB 0.348 41.191 40.800 0.072 0.000 0.943 1014 D HN 0.463 nan 8.370 nan 0.000 0.514 1015 D N -1.200 119.266 120.400 0.110 0.000 3.000 1015 D HA 0.041 4.682 4.640 0.001 0.000 0.190 1015 D C -0.360 175.995 176.300 0.090 0.000 1.503 1015 D CA 0.479 54.525 54.000 0.076 0.000 1.496 1015 D CB 0.807 41.627 40.800 0.033 0.000 1.163 1015 D HN -0.095 nan 8.370 nan 0.000 0.231 1016 T N -0.881 113.698 114.554 0.042 0.000 2.889 1016 T HA 0.589 4.940 4.350 0.001 0.000 0.315 1016 T C -2.093 172.558 174.700 -0.082 0.000 1.291 1016 T CA -0.441 61.665 62.100 0.009 0.000 1.028 1016 T CB 1.586 70.449 68.868 -0.008 0.000 1.235 1016 T HN 0.218 nan 8.240 nan 0.000 0.491 1017 E N 2.459 122.548 120.200 -0.185 0.000 2.363 1017 E HA 0.577 4.928 4.350 0.001 0.000 0.281 1017 E C -2.032 174.217 176.600 -0.585 0.000 0.953 1017 E CA -0.716 55.443 56.400 -0.402 0.000 0.778 1017 E CB 1.388 30.781 29.700 -0.512 0.000 1.220 1017 E HN 0.532 nan 8.360 nan 0.000 0.431 1018 I N 4.413 124.663 120.570 -0.534 0.000 2.330 1018 I HA 0.412 4.583 4.170 0.001 0.000 0.289 1018 I C -1.681 174.152 176.117 -0.473 0.000 1.001 1018 I CA -0.495 60.554 61.300 -0.418 0.000 1.193 1018 I CB 0.347 38.206 38.000 -0.235 0.000 1.345 1018 I HN 0.517 nan 8.210 nan 0.000 0.461 1019 Y N 8.595 128.825 120.300 -0.116 0.000 2.804 1019 Y HA 0.433 4.983 4.550 0.001 0.000 0.330 1019 Y C 0.893 176.664 175.900 -0.215 0.000 1.092 1019 Y CA -0.564 57.489 58.100 -0.079 0.000 1.315 1019 Y CB 0.017 38.522 38.460 0.075 0.000 1.188 1019 Y HN 0.640 nan 8.280 nan 0.000 0.512 1020 K N -0.064 120.209 120.400 -0.213 0.000 9.450 1020 K HA -0.292 4.028 4.320 0.001 0.000 0.442 1020 K C 0.552 177.027 176.600 -0.208 0.000 0.533 1020 K CA 2.252 58.325 56.287 -0.356 0.000 1.573 1020 K CB -1.266 30.688 32.500 -0.910 0.000 0.795 1020 K HN 0.709 nan 8.250 nan 0.000 1.113 1021 D N 0.166 120.478 120.400 -0.147 0.000 2.469 1021 D HA 0.247 4.887 4.640 0.001 0.000 0.215 1021 D C 0.026 176.273 176.300 -0.089 0.000 1.154 1021 D CA -0.022 53.926 54.000 -0.087 0.000 0.832 1021 D CB 0.087 40.852 40.800 -0.057 0.000 1.008 1021 D HN 0.407 nan 8.370 nan 0.000 0.506 1022 I N 1.023 121.587 120.570 -0.010 0.000 2.330 1022 I HA 0.221 4.392 4.170 0.001 0.000 0.289 1022 I C -0.008 176.068 176.117 -0.068 0.000 1.001 1022 I CA -0.919 60.351 61.300 -0.051 0.000 1.193 1022 I CB 1.700 39.770 38.000 0.116 0.000 1.345 1022 I HN -0.179 nan 8.210 nan 0.000 0.461 1023 K N 6.561 126.885 120.400 -0.128 0.000 2.183 1023 K HA 0.611 4.932 4.320 0.001 0.000 0.274 1023 K C -1.402 175.131 176.600 -0.113 0.000 1.009 1023 K CA -0.441 55.766 56.287 -0.133 0.000 0.888 1023 K CB 1.569 34.008 32.500 -0.102 0.000 1.078 1023 K HN 0.401 nan 8.250 nan 0.000 0.459 1024 V N 3.570 123.397 119.914 -0.146 0.000 2.444 1024 V HA 0.294 4.415 4.120 0.001 0.000 0.294 1024 V C -0.672 175.470 176.094 0.079 0.000 1.022 1024 V CA -0.762 61.477 62.300 -0.101 0.000 0.850 1024 V CB 1.745 33.347 31.823 -0.369 0.000 0.992 1024 V HN 0.837 nan 8.190 nan 0.000 0.426 1025 T N 5.873 120.549 114.554 0.205 0.000 2.786 1025 T HA 0.458 4.808 4.350 0.001 0.000 0.283 1025 T C -0.472 174.399 174.700 0.286 0.000 0.992 1025 T CA -0.373 61.851 62.100 0.206 0.000 0.954 1025 T CB 1.418 70.348 68.868 0.103 0.000 0.934 1025 T HN 0.442 nan 8.240 nan 0.000 0.440 1026 L N 4.271 125.635 121.223 0.234 0.000 2.477 1026 L HA 0.324 4.664 4.340 0.001 0.000 0.272 1026 L C 0.382 177.203 176.870 -0.082 0.000 1.157 1026 L CA 0.315 55.118 54.840 -0.061 0.000 0.889 1026 L CB 0.047 42.126 42.059 0.034 0.000 1.158 1026 L HN 0.656 nan 8.230 nan 0.000 0.473 1027 I N 3.290 123.757 120.570 -0.172 0.000 4.187 1027 I HA 0.329 4.500 4.170 0.001 0.000 0.326 1027 I C 0.282 176.338 176.117 -0.102 0.000 1.302 1027 I CA 0.320 61.566 61.300 -0.089 0.000 1.196 1027 I CB 0.171 38.146 38.000 -0.041 0.000 1.095 1027 I HN 0.803 nan 8.210 nan 0.000 0.411 1028 E N -1.305 118.795 120.200 -0.167 0.000 2.396 1028 E HA 0.378 4.728 4.350 0.001 0.000 0.280 1028 E C -1.441 175.062 176.600 -0.162 0.000 1.065 1028 E CA -0.450 55.874 56.400 -0.126 0.000 0.831 1028 E CB 1.404 31.047 29.700 -0.094 0.000 1.272 1028 E HN -0.137 nan 8.360 nan 0.000 0.443 1029 T N 2.099 116.591 114.554 -0.103 0.000 3.011 1029 T HA 0.299 4.650 4.350 0.001 0.000 0.303 1029 T C -1.357 173.306 174.700 -0.061 0.000 0.997 1029 T CA -0.655 61.393 62.100 -0.087 0.000 1.007 1029 T CB 1.339 70.178 68.868 -0.048 0.000 1.017 1029 T HN 0.418 nan 8.240 nan 0.000 0.443 1030 E N 3.183 123.346 120.200 -0.060 0.000 2.185 1030 E HA 0.498 4.849 4.350 0.001 0.000 0.261 1030 E C -1.343 175.214 176.600 -0.071 0.000 0.879 1030 E CA -0.860 55.510 56.400 -0.050 0.000 0.756 1030 E CB 1.144 30.826 29.700 -0.030 0.000 1.152 1030 E HN 0.394 nan 8.360 nan 0.000 0.416 1031 L N 5.625 126.796 121.223 -0.087 0.000 2.289 1031 L HA 0.500 4.841 4.340 0.001 0.000 0.285 1031 L C -1.660 175.099 176.870 -0.185 0.000 1.049 1031 L CA -0.125 54.639 54.840 -0.127 0.000 0.804 1031 L CB 0.896 42.901 42.059 -0.089 0.000 1.195 1031 L HN 0.604 nan 8.230 nan 0.000 0.428 1032 L N 3.580 124.613 121.223 -0.317 0.000 2.277 1032 L HA 0.724 5.065 4.340 0.001 0.000 0.254 1032 L C 1.318 178.012 176.870 -0.293 0.000 1.044 1032 L CA 0.011 54.628 54.840 -0.372 0.000 0.842 1032 L CB 1.309 42.935 42.059 -0.722 0.000 1.422 1032 L HN 0.682 nan 8.230 nan 0.000 0.422 1033 A N -0.092 122.616 122.820 -0.188 0.000 1.863 1033 A HA -0.211 4.110 4.320 0.001 0.000 0.218 1033 A C 1.355 178.881 177.584 -0.097 0.000 1.233 1033 A CA 2.280 54.263 52.037 -0.091 0.000 0.655 1033 A CB -0.558 18.436 19.000 -0.010 0.000 0.839 1033 A HN 0.802 nan 8.150 nan 0.000 0.454 1034 E N -2.232 117.946 120.200 -0.038 0.000 2.624 1034 E HA 0.358 4.709 4.350 0.001 0.000 0.210 1034 E C -0.936 175.597 176.600 -0.111 0.000 0.997 1034 E CA -0.155 56.179 56.400 -0.110 0.000 0.999 1034 E CB 0.421 30.094 29.700 -0.045 0.000 1.040 1034 E HN 0.789 nan 8.360 nan 0.000 0.469 1035 Y N -3.372 116.879 120.300 -0.082 0.000 2.702 1035 Y HA 0.555 5.105 4.550 0.000 0.000 0.336 1035 Y C -1.490 174.435 175.900 0.041 0.000 1.203 1035 Y CA -1.446 56.648 58.100 -0.009 0.000 1.072 1035 Y CB 0.780 39.431 38.460 0.319 0.000 1.327 1035 Y HN -0.281 nan 8.280 nan 0.000 0.456 1036 V N 2.849 122.886 119.914 0.205 0.000 2.735 1036 V HA 0.534 4.654 4.120 0.001 0.000 0.310 1036 V C -0.525 175.701 176.094 0.220 0.000 1.061 1036 V CA -0.894 61.455 62.300 0.082 0.000 0.913 1036 V CB 2.008 33.830 31.823 -0.001 0.000 1.005 1036 V HN 0.729 nan 8.190 nan 0.000 0.428 1037 I N 3.928 124.552 120.570 0.090 0.000 2.355 1037 I HA 0.507 4.677 4.170 0.001 0.000 0.288 1037 I C 0.024 176.053 176.117 -0.147 0.000 0.999 1037 I CA -0.442 60.820 61.300 -0.064 0.000 1.163 1037 I CB 1.304 39.239 38.000 -0.108 0.000 1.316 1037 I HN 0.472 nan 8.210 nan 0.000 0.454 1038 R N 4.296 124.680 120.500 -0.193 0.000 2.295 1038 R HA 0.478 4.818 4.340 0.001 0.000 0.324 1038 R C -0.704 175.370 176.300 -0.377 0.000 0.968 1038 R CA -0.514 55.415 56.100 -0.285 0.000 0.837 1038 R CB 1.833 31.982 30.300 -0.252 0.000 1.133 1038 R HN 0.468 nan 8.270 nan 0.000 0.450 1039 T N 3.967 118.255 114.554 -0.444 0.000 2.795 1039 T HA 0.473 4.824 4.350 0.001 0.000 0.282 1039 T C -0.617 173.795 174.700 -0.480 0.000 0.980 1039 T CA -0.183 61.738 62.100 -0.300 0.000 1.012 1039 T CB 0.490 69.260 68.868 -0.163 0.000 0.936 1039 T HN 0.223 nan 8.240 nan 0.000 0.457 1040 F N 0.929 120.933 119.950 0.090 0.000 2.579 1040 F HA 0.681 5.209 4.527 0.001 0.000 0.324 1040 F C 0.229 176.099 175.800 0.116 0.000 1.058 1040 F CA -1.304 56.770 58.000 0.122 0.000 0.944 1040 F CB 1.544 40.660 39.000 0.193 0.000 1.245 1040 F HN 0.559 nan 8.300 nan 0.000 0.477 1041 A N 2.123 125.114 122.820 0.285 0.000 2.277 1041 A HA 0.714 5.034 4.320 0.001 0.000 0.318 1041 A C -1.267 176.454 177.584 0.227 0.000 1.339 1041 A CA -0.558 51.601 52.037 0.205 0.000 0.875 1041 A CB 0.151 19.231 19.000 0.132 0.000 1.158 1041 A HN 0.509 nan 8.150 nan 0.000 0.514 1042 V N 2.818 122.896 119.914 0.274 0.000 2.483 1042 V HA 0.498 4.619 4.120 0.001 0.000 0.295 1042 V C -0.056 176.252 176.094 0.357 0.000 1.035 1042 V CA -0.391 62.084 62.300 0.291 0.000 0.896 1042 V CB 1.386 33.452 31.823 0.404 0.000 0.986 1042 V HN 0.954 nan 8.190 nan 0.000 0.447 1043 E N 2.515 122.789 120.200 0.123 0.000 2.340 1043 E HA 0.606 4.957 4.350 0.001 0.000 0.273 1043 E C -1.203 175.153 176.600 -0.407 0.000 0.891 1043 E CA -1.073 55.307 56.400 -0.032 0.000 0.757 1043 E CB 3.008 32.710 29.700 0.002 0.000 1.231 1043 E HN 0.548 nan 8.360 nan 0.000 0.439 1044 K N 0.761 120.772 120.400 -0.649 0.000 2.207 1044 K HA 0.585 4.906 4.320 0.001 0.000 0.255 1044 K C -0.501 175.919 176.600 -0.300 0.000 0.941 1044 K CA -0.449 55.414 56.287 -0.706 0.000 0.825 1044 K CB 1.193 32.954 32.500 -1.231 0.000 1.119 1044 K HN 0.483 nan 8.250 nan 0.000 0.430 1045 R N 1.519 121.895 120.500 -0.207 0.000 2.489 1045 R HA 0.365 4.706 4.340 0.001 0.000 0.287 1045 R C 1.195 177.454 176.300 -0.068 0.000 1.053 1045 R CA 0.571 56.606 56.100 -0.108 0.000 1.036 1045 R CB -1.080 29.169 30.300 -0.085 0.000 0.966 1045 R HN 1.267 nan 8.270 nan 0.000 0.432 1046 G N 0.185 108.965 108.800 -0.034 0.000 2.184 1046 G HA2 -0.209 3.751 3.960 0.001 0.000 0.264 1046 G HA3 -0.209 3.751 3.960 0.001 0.000 0.264 1046 G C 0.145 175.058 174.900 0.023 0.000 0.975 1046 G CA 0.417 45.515 45.100 -0.003 0.000 0.642 1046 G HN 1.395 nan 8.290 nan 0.000 0.536 1047 V N 0.933 120.864 119.914 0.027 0.000 2.328 1047 V HA 0.651 4.772 4.120 0.001 0.000 0.278 1047 V C 0.863 177.020 176.094 0.105 0.000 1.021 1047 V CA 0.091 62.450 62.300 0.098 0.000 0.838 1047 V CB 0.625 32.558 31.823 0.184 0.000 0.999 1047 V HN 0.780 nan 8.190 nan 0.000 0.447 1048 H N 3.183 122.310 119.070 0.095 0.000 3.198 1048 H HA 0.649 5.205 4.556 0.001 0.000 0.255 1048 H C 0.133 175.529 175.328 0.114 0.000 1.729 1048 H CA 0.412 56.511 56.048 0.085 0.000 1.495 1048 H CB 0.007 29.805 29.762 0.061 0.000 1.807 1048 H HN 0.809 nan 8.280 nan 0.000 0.554 1049 E N 1.305 121.599 120.200 0.158 0.000 2.390 1049 E HA 0.558 4.908 4.350 0.001 0.000 0.280 1049 E C -1.796 174.945 176.600 0.234 0.000 0.992 1049 E CA -0.656 55.858 56.400 0.191 0.000 0.790 1049 E CB 1.993 31.841 29.700 0.247 0.000 1.248 1049 E HN 0.540 nan 8.360 nan 0.000 0.447 1050 I N 3.340 124.025 120.570 0.191 0.000 2.468 1050 I HA 0.437 4.608 4.170 0.001 0.000 0.285 1050 I C -0.549 175.672 176.117 0.173 0.000 1.039 1050 I CA -0.679 60.739 61.300 0.195 0.000 1.074 1050 I CB 1.772 39.849 38.000 0.127 0.000 1.228 1050 I HN 0.318 nan 8.210 nan 0.000 0.436 1051 R N 4.333 124.964 120.500 0.219 0.000 2.460 1051 R HA 0.415 4.756 4.340 0.001 0.000 0.303 1051 R C -0.503 175.895 176.300 0.164 0.000 0.968 1051 R CA -0.801 55.377 56.100 0.130 0.000 0.889 1051 R CB 2.357 32.673 30.300 0.025 0.000 1.123 1051 R HN 0.535 nan 8.270 nan 0.000 0.455 1052 E N 3.914 124.187 120.200 0.123 0.000 2.130 1052 E HA 0.229 4.580 4.350 0.001 0.000 0.284 1052 E C -0.890 175.811 176.600 0.168 0.000 1.018 1052 E CA -0.310 56.176 56.400 0.143 0.000 0.817 1052 E CB 0.698 30.457 29.700 0.098 0.000 1.078 1052 E HN 0.432 nan 8.360 nan 0.000 0.396 1053 I N 4.830 125.553 120.570 0.255 0.000 2.418 1053 I HA 0.373 4.544 4.170 0.001 0.000 0.287 1053 I C -0.015 176.306 176.117 0.339 0.000 1.008 1053 I CA -0.721 60.754 61.300 0.292 0.000 1.104 1053 I CB 1.763 39.985 38.000 0.371 0.000 1.264 1053 I HN 0.349 nan 8.210 nan 0.000 0.438 1054 R N 4.710 125.352 120.500 0.235 0.000 2.407 1054 R HA 0.384 4.724 4.340 0.001 0.000 0.303 1054 R C -0.608 175.751 176.300 0.098 0.000 0.981 1054 R CA -0.664 55.481 56.100 0.076 0.000 0.905 1054 R CB 2.012 32.194 30.300 -0.197 0.000 1.099 1054 R HN 0.550 nan 8.270 nan 0.000 0.459 1055 Q N 3.662 123.492 119.800 0.050 0.000 2.325 1055 Q HA 0.236 4.576 4.340 0.001 0.000 0.262 1055 Q C -1.416 174.536 176.000 -0.081 0.000 0.968 1055 Q CA -0.480 55.383 55.803 0.099 0.000 0.877 1055 Q CB 0.785 29.602 28.738 0.131 0.000 1.253 1055 Q HN 0.437 nan 8.270 nan 0.000 0.448 1056 F N 3.624 123.649 119.950 0.125 0.000 2.313 1056 F HA 0.193 4.719 4.527 -0.000 0.000 0.369 1056 F C 0.197 176.271 175.800 0.456 0.000 1.109 1056 F CA -0.695 57.453 58.000 0.247 0.000 1.132 1056 F CB 0.592 39.546 39.000 -0.077 0.000 1.291 1056 F HN 0.542 nan 8.300 nan 0.000 0.496 1057 H N 4.939 124.240 119.070 0.386 0.000 2.787 1057 H HA 0.168 4.725 4.556 0.002 0.000 0.275 1057 H C -1.067 174.382 175.328 0.202 0.000 1.183 1057 H CA -1.533 54.639 56.048 0.206 0.000 1.290 1057 H CB -0.016 29.764 29.762 0.029 0.000 1.438 1057 H HN 0.401 nan 8.280 nan 0.000 0.487 1058 F N 4.705 124.688 119.950 0.056 0.000 2.471 1058 F HA 0.125 4.652 4.527 -0.001 0.000 0.365 1058 F C 1.122 176.914 175.800 -0.015 0.000 1.095 1058 F CA 0.095 57.881 58.000 -0.355 0.000 1.174 1058 F CB 0.746 39.152 39.000 -0.991 0.000 1.105 1058 F HN 0.535 nan 8.300 nan 0.000 0.535 1059 T N 0.625 114.831 114.554 -0.579 0.000 3.069 1059 T HA 0.182 4.532 4.350 0.001 0.000 0.252 1059 T C 1.582 175.959 174.700 -0.539 0.000 1.053 1059 T CA 0.405 62.227 62.100 -0.464 0.000 0.964 1059 T CB 0.081 68.699 68.868 -0.418 0.000 1.005 1059 T HN 0.627 nan 8.240 nan 0.000 0.532 1060 G N 0.270 108.382 108.800 -1.146 0.000 3.181 1060 G HA2 0.130 4.091 3.960 0.001 0.000 0.219 1060 G HA3 0.130 4.091 3.960 0.001 0.000 0.219 1060 G C -0.077 174.662 174.900 -0.268 0.000 1.182 1060 G CA -0.634 44.021 45.100 -0.741 0.000 0.791 1060 G HN 0.479 nan 8.290 nan 0.000 0.537 1061 W N 2.770 123.933 121.300 -0.228 0.000 2.331 1061 W HA 0.361 5.023 4.660 0.003 0.000 0.306 1061 W C -2.024 174.450 176.519 -0.074 0.000 1.162 1061 W CA -2.738 54.615 57.345 0.013 0.000 1.232 1061 W CB 1.367 30.900 29.460 0.120 0.000 1.235 1061 W HN 0.024 nan 8.180 nan 0.000 0.479 1062 P HA -0.086 nan 4.420 nan 0.000 0.267 1062 P C 0.536 177.900 177.300 0.107 0.000 1.200 1062 P CA 0.305 63.396 63.100 -0.015 0.000 0.772 1062 P CB 1.144 32.676 31.700 -0.280 0.000 0.855 1063 D N -0.142 120.323 120.400 0.108 0.000 2.271 1063 D HA -0.138 4.502 4.640 0.001 0.000 0.207 1063 D C 0.726 177.176 176.300 0.250 0.000 0.983 1063 D CA 1.474 55.593 54.000 0.199 0.000 0.878 1063 D CB -0.033 40.927 40.800 0.266 0.000 0.920 1063 D HN 0.581 nan 8.370 nan 0.000 0.479 1064 H N -4.040 115.078 119.070 0.080 0.000 3.046 1064 H HA 0.486 5.043 4.556 0.001 0.000 0.361 1064 H C 0.793 176.159 175.328 0.065 0.000 1.235 1064 H CA -0.389 55.697 56.048 0.063 0.000 1.146 1064 H CB 0.733 30.510 29.762 0.024 0.000 1.859 1064 H HN 0.053 nan 8.280 nan 0.000 0.548 1065 G N 0.369 109.185 108.800 0.026 0.000 2.552 1065 G HA2 -0.077 3.883 3.960 0.001 0.000 0.265 1065 G HA3 -0.077 3.883 3.960 0.001 0.000 0.265 1065 G C -0.266 174.625 174.900 -0.014 0.000 1.234 1065 G CA 1.301 46.378 45.100 -0.039 0.000 0.944 1065 G HN 1.526 nan 8.290 nan 0.000 0.568 1066 V N -3.625 116.140 119.914 -0.248 0.000 3.141 1066 V HA 0.854 4.975 4.120 0.001 0.000 0.312 1066 V C -2.550 173.009 176.094 -0.892 0.000 1.157 1066 V CA -1.974 59.909 62.300 -0.695 0.000 1.041 1066 V CB 1.647 33.054 31.823 -0.692 0.000 1.071 1066 V HN 0.774 nan 8.190 nan 0.000 0.441 1067 P HA 0.052 nan 4.420 nan 0.000 0.265 1067 P C -0.272 176.853 177.300 -0.292 0.000 1.187 1067 P CA 0.332 63.017 63.100 -0.691 0.000 0.766 1067 P CB 0.111 31.435 31.700 -0.627 0.000 0.820 1068 Y N 3.095 123.214 120.300 -0.301 0.000 2.293 1068 Y HA -0.086 4.466 4.550 0.002 0.000 0.291 1068 Y C 0.465 176.139 175.900 -0.377 0.000 1.137 1068 Y CA 1.526 59.429 58.100 -0.328 0.000 1.202 1068 Y CB -0.086 38.152 38.460 -0.370 0.000 0.990 1068 Y HN 0.364 nan 8.280 nan 0.000 0.537 1069 H N -0.968 118.046 119.070 -0.093 0.000 2.589 1069 H HA 0.549 5.108 4.556 0.005 0.000 0.351 1069 H C 0.564 175.925 175.328 0.055 0.000 1.074 1069 H CA -0.097 55.874 56.048 -0.128 0.000 1.203 1069 H CB 1.931 31.584 29.762 -0.181 0.000 1.558 1069 H HN 0.087 nan 8.280 nan 0.000 0.522 1070 A N 2.529 125.461 122.820 0.188 0.000 2.206 1070 A HA -0.065 4.256 4.320 0.001 0.000 0.211 1070 A C 1.905 179.547 177.584 0.097 0.000 1.158 1070 A CA 0.996 53.124 52.037 0.150 0.000 0.761 1070 A CB -0.440 18.458 19.000 -0.169 0.000 0.801 1070 A HN 0.718 nan 8.150 nan 0.000 0.473 1071 T N 0.237 114.850 114.554 0.097 0.000 2.653 1071 T HA -0.209 4.141 4.350 0.001 0.000 0.268 1071 T C 1.974 176.753 174.700 0.132 0.000 1.035 1071 T CA 1.877 64.018 62.100 0.068 0.000 1.154 1071 T CB -0.706 68.166 68.868 0.008 0.000 0.862 1071 T HN 0.575 nan 8.240 nan 0.000 0.441 1072 G N 1.031 109.957 108.800 0.211 0.000 2.421 1072 G HA2 -0.120 3.840 3.960 0.001 0.000 0.216 1072 G HA3 -0.120 3.840 3.960 0.001 0.000 0.216 1072 G C 1.507 176.635 174.900 0.381 0.000 1.171 1072 G CA 0.745 46.054 45.100 0.349 0.000 0.775 1072 G HN 0.429 nan 8.290 nan 0.000 0.543 1073 L N 0.386 121.710 121.223 0.168 0.000 2.141 1073 L HA 0.182 4.523 4.340 0.001 0.000 0.209 1073 L C 2.627 179.517 176.870 0.033 0.000 1.094 1073 L CA 1.111 55.833 54.840 -0.197 0.000 0.763 1073 L CB -0.280 41.645 42.059 -0.222 0.000 0.908 1073 L HN 0.185 nan 8.230 nan 0.000 0.437 1074 L N -1.102 120.149 121.223 0.047 0.000 2.056 1074 L HA -0.101 4.239 4.340 0.001 0.000 0.207 1074 L C 2.481 179.387 176.870 0.060 0.000 1.078 1074 L CA 1.267 56.116 54.840 0.015 0.000 0.749 1074 L CB -1.309 40.742 42.059 -0.014 0.000 0.901 1074 L HN 0.439 nan 8.230 nan 0.000 0.433 1075 G N -0.351 108.527 108.800 0.129 0.000 2.418 1075 G HA2 -0.340 3.621 3.960 0.001 0.000 0.217 1075 G HA3 -0.340 3.621 3.960 0.001 0.000 0.217 1075 G C 1.484 176.475 174.900 0.152 0.000 1.158 1075 G CA 0.604 45.804 45.100 0.167 0.000 0.771 1075 G HN 0.295 nan 8.290 nan 0.000 0.545 1076 F N 1.500 121.426 119.950 -0.039 0.000 2.095 1076 F HA -0.124 4.402 4.527 -0.001 0.000 0.298 1076 F C 2.688 178.400 175.800 -0.146 0.000 1.104 1076 F CA 1.546 59.385 58.000 -0.269 0.000 1.232 1076 F CB -0.345 38.551 39.000 -0.174 0.000 0.987 1076 F HN 0.011 nan 8.300 nan 0.000 0.475 1077 V N 1.163 121.082 119.914 0.009 0.000 2.287 1077 V HA -0.305 3.816 4.120 0.001 0.000 0.248 1077 V C 2.628 178.630 176.094 -0.154 0.000 1.053 1077 V CA 2.142 64.398 62.300 -0.075 0.000 1.027 1077 V CB -0.761 31.009 31.823 -0.088 0.000 0.646 1077 V HN 0.280 nan 8.190 nan 0.000 0.447 1078 R N -0.235 120.207 120.500 -0.097 0.000 2.120 1078 R HA -0.178 4.163 4.340 0.001 0.000 0.234 1078 R C 2.313 178.561 176.300 -0.087 0.000 1.123 1078 R CA 1.549 57.604 56.100 -0.074 0.000 0.975 1078 R CB -0.386 29.900 30.300 -0.024 0.000 0.866 1078 R HN 0.561 nan 8.270 nan 0.000 0.446 1079 Q N 0.513 120.243 119.800 -0.116 0.000 2.079 1079 Q HA -0.067 4.274 4.340 0.001 0.000 0.200 1079 Q C 2.016 177.877 176.000 -0.233 0.000 0.974 1079 Q CA 1.329 57.091 55.803 -0.068 0.000 0.840 1079 Q CB -0.038 28.692 28.738 -0.013 0.000 0.898 1079 Q HN 0.060 nan 8.270 nan 0.000 0.430 1080 V N 0.646 120.217 119.914 -0.571 0.000 2.295 1080 V HA -0.261 3.860 4.120 0.001 0.000 0.246 1080 V C 2.140 177.985 176.094 -0.415 0.000 1.049 1080 V CA 2.155 63.906 62.300 -0.914 0.000 1.024 1080 V CB -0.501 30.766 31.823 -0.926 0.000 0.648 1080 V HN 0.332 nan 8.190 nan 0.000 0.447 1081 K N 0.802 121.068 120.400 -0.223 0.000 2.032 1081 K HA -0.180 4.140 4.320 0.001 0.000 0.209 1081 K C 2.475 179.034 176.600 -0.069 0.000 1.048 1081 K CA 1.893 58.117 56.287 -0.104 0.000 0.927 1081 K CB -0.382 32.072 32.500 -0.076 0.000 0.712 1081 K HN 0.644 nan 8.250 nan 0.000 0.441 1082 S N 1.108 116.772 115.700 -0.059 0.000 2.355 1082 S HA -0.134 4.337 4.470 0.001 0.000 0.222 1082 S C 1.821 176.430 174.600 0.015 0.000 1.031 1082 S CA 1.019 59.212 58.200 -0.011 0.000 0.993 1082 S CB -0.169 63.037 63.200 0.009 0.000 0.859 1082 S HN 0.193 nan 8.310 nan 0.000 0.453 1083 K N 1.414 121.834 120.400 0.032 0.000 2.217 1083 K HA 0.175 4.495 4.320 0.001 0.000 0.202 1083 K C 0.276 176.936 176.600 0.100 0.000 1.051 1083 K CA 0.475 56.831 56.287 0.115 0.000 0.952 1083 K CB -0.152 32.525 32.500 0.295 0.000 0.736 1083 K HN 0.262 nan 8.250 nan 0.000 0.453 1084 S N 3.121 118.833 115.700 0.020 0.000 2.465 1084 S HA 0.130 4.601 4.470 0.001 0.000 0.280 1084 S C -2.390 172.229 174.600 0.031 0.000 1.232 1084 S CA -1.020 57.194 58.200 0.024 0.000 1.066 1084 S CB 0.578 63.753 63.200 -0.041 0.000 0.929 1084 S HN 0.028 nan 8.310 nan 0.000 0.494 1085 P HA 0.104 nan 4.420 nan 0.000 0.262 1085 P C -1.619 175.691 177.300 0.017 0.000 1.199 1085 P CA -1.103 62.013 63.100 0.027 0.000 0.763 1085 P CB 0.087 31.802 31.700 0.026 0.000 0.790 1086 P HA -0.099 nan 4.420 nan 0.000 0.236 1086 P C 0.858 178.149 177.300 -0.015 0.000 1.172 1086 P CA 0.951 64.048 63.100 -0.006 0.000 0.759 1086 P CB 0.385 32.077 31.700 -0.014 0.000 0.843 1087 S N -1.749 113.945 115.700 -0.011 0.000 2.523 1087 S HA 0.395 4.866 4.470 0.001 0.000 0.217 1087 S C 0.978 175.562 174.600 -0.026 0.000 0.996 1087 S CA -0.178 58.009 58.200 -0.021 0.000 0.921 1087 S CB -0.261 62.927 63.200 -0.020 0.000 0.829 1087 S HN 0.189 nan 8.310 nan 0.000 0.495 1088 A N 0.739 123.549 122.820 -0.016 0.000 2.249 1088 A HA 0.746 5.066 4.320 0.001 0.000 0.281 1088 A C 0.930 178.498 177.584 -0.026 0.000 1.127 1088 A CA -0.088 51.931 52.037 -0.029 0.000 0.833 1088 A CB -0.558 18.431 19.000 -0.018 0.000 1.140 1088 A HN 0.487 nan 8.150 nan 0.000 0.502 1089 G N -0.759 108.013 108.800 -0.047 0.000 2.570 1089 G HA2 0.473 4.434 3.960 0.001 0.000 0.276 1089 G HA3 0.473 4.434 3.960 0.001 0.000 0.276 1089 G C -2.269 172.618 174.900 -0.021 0.000 1.346 1089 G CA -0.859 44.218 45.100 -0.037 0.000 1.034 1089 G HN 0.650 nan 8.290 nan 0.000 0.512 1090 P HA 0.111 nan 4.420 nan 0.000 0.269 1090 P C -0.264 176.969 177.300 -0.112 0.000 1.215 1090 P CA -0.048 63.015 63.100 -0.063 0.000 0.780 1090 P CB 0.806 32.533 31.700 0.044 0.000 0.898 1091 L N 1.887 122.979 121.223 -0.218 0.000 2.367 1091 L HA 0.190 4.531 4.340 0.001 0.000 0.275 1091 L C 0.446 177.306 176.870 -0.016 0.000 1.129 1091 L CA -0.766 54.008 54.840 -0.110 0.000 0.839 1091 L CB 0.658 42.655 42.059 -0.104 0.000 1.133 1091 L HN 0.121 nan 8.230 nan 0.000 0.453 1092 V N 5.058 124.953 119.914 -0.031 0.000 2.385 1092 V HA 0.236 4.357 4.120 0.001 0.000 0.269 1092 V C 0.250 176.355 176.094 0.017 0.000 1.043 1092 V CA -0.395 61.889 62.300 -0.026 0.000 0.906 1092 V CB 1.474 33.235 31.823 -0.103 0.000 0.995 1092 V HN 0.433 nan 8.190 nan 0.000 0.467 1093 V N 5.624 125.552 119.914 0.024 0.000 2.513 1093 V HA 0.713 4.834 4.120 0.001 0.000 0.299 1093 V C -0.490 175.624 176.094 0.034 0.000 1.035 1093 V CA -0.594 61.682 62.300 -0.041 0.000 0.889 1093 V CB 1.717 33.525 31.823 -0.025 0.000 0.988 1093 V HN 1.181 nan 8.190 nan 0.000 0.440 1094 H N 1.718 120.743 119.070 -0.075 0.000 3.079 1094 H HA 0.751 5.308 4.556 0.002 0.000 0.356 1094 H C -0.347 174.931 175.328 -0.084 0.000 1.221 1094 H CA -0.317 55.682 56.048 -0.083 0.000 1.185 1094 H CB 1.055 30.753 29.762 -0.107 0.000 1.882 1094 H HN 0.768 nan 8.280 nan 0.000 0.543 1095 C N 0.518 119.859 119.300 0.069 0.000 3.612 1095 C HA 0.671 5.132 4.460 0.001 0.000 0.105 1095 C C 1.839 176.918 174.990 0.149 0.000 2.515 1095 C CA 0.409 59.430 59.018 0.006 0.000 1.830 1095 C CB 0.913 28.578 27.740 -0.125 0.000 3.181 1095 C HN 0.812 nan 8.230 nan 0.000 0.407 1096 S N 0.197 115.938 115.700 0.069 0.000 2.438 1096 S HA 0.286 4.756 4.470 0.001 0.000 0.220 1096 S C 1.931 176.661 174.600 0.217 0.000 1.045 1096 S CA 1.174 59.463 58.200 0.148 0.000 0.940 1096 S CB -0.683 62.618 63.200 0.169 0.000 0.863 1096 S HN 1.010 nan 8.310 nan 0.000 0.539 1097 A N -0.175 122.709 122.820 0.108 0.000 2.030 1097 A HA 0.503 4.823 4.320 0.001 0.000 0.215 1097 A C 1.523 179.117 177.584 0.017 0.000 1.164 1097 A CA 1.014 53.105 52.037 0.091 0.000 0.697 1097 A CB -0.804 18.012 19.000 -0.306 0.000 0.827 1097 A HN 1.455 nan 8.150 nan 0.000 0.457 1098 G N -2.273 106.513 108.800 -0.024 0.000 2.207 1098 G HA2 0.171 4.132 3.960 0.001 0.000 0.216 1098 G HA3 0.171 4.132 3.960 0.001 0.000 0.216 1098 G C 0.555 175.419 174.900 -0.059 0.000 1.053 1098 G CA 0.821 45.903 45.100 -0.031 0.000 0.764 1098 G HN 1.468 nan 8.290 nan 0.000 0.495 1099 A N -1.420 121.350 122.820 -0.084 0.000 1.786 1099 A HA 0.735 5.056 4.320 0.001 0.000 0.208 1099 A C 2.206 179.741 177.584 -0.083 0.000 1.787 1099 A CA 1.519 53.508 52.037 -0.080 0.000 1.125 1099 A CB -0.656 18.294 19.000 -0.083 0.000 1.082 1099 A HN 1.592 nan 8.150 nan 0.000 0.534 1100 G N 0.352 109.083 108.800 -0.114 0.000 2.616 1100 G HA2 -0.104 3.857 3.960 0.001 0.000 0.215 1100 G HA3 -0.104 3.857 3.960 0.001 0.000 0.215 1100 G C 1.502 176.311 174.900 -0.152 0.000 1.284 1100 G CA 0.921 45.952 45.100 -0.115 0.000 0.823 1100 G HN 0.425 nan 8.290 nan 0.000 0.569 1101 R N -0.258 120.053 120.500 -0.316 0.000 2.148 1101 R HA 0.004 4.344 4.340 0.001 0.000 0.227 1101 R C 2.808 179.010 176.300 -0.164 0.000 1.103 1101 R CA 1.418 57.242 56.100 -0.460 0.000 0.983 1101 R CB -0.519 29.265 30.300 -0.860 0.000 0.874 1101 R HN 0.295 nan 8.270 nan 0.000 0.451 1102 T N -0.037 114.447 114.554 -0.118 0.000 2.708 1102 T HA -0.106 4.244 4.350 0.001 0.000 0.266 1102 T C 1.910 176.612 174.700 0.004 0.000 1.037 1102 T CA 1.579 63.657 62.100 -0.036 0.000 1.146 1102 T CB -0.416 68.423 68.868 -0.049 0.000 0.865 1102 T HN 0.537 nan 8.240 nan 0.000 0.435 1103 G N 0.033 108.814 108.800 -0.033 0.000 2.408 1103 G HA2 -0.207 3.754 3.960 0.001 0.000 0.217 1103 G HA3 -0.207 3.754 3.960 0.001 0.000 0.217 1103 G C 1.899 176.796 174.900 -0.006 0.000 1.150 1103 G CA 0.962 46.040 45.100 -0.037 0.000 0.776 1103 G HN 0.523 nan 8.290 nan 0.000 0.542 1104 C N -0.167 119.169 119.300 0.060 0.000 2.436 1104 C HA 0.017 4.478 4.460 0.001 0.000 0.277 1104 C C 2.412 177.460 174.990 0.096 0.000 1.241 1104 C CA 0.754 59.861 59.018 0.150 0.000 1.721 1104 C CB -1.196 26.768 27.740 0.374 0.000 2.043 1104 C HN 0.492 nan 8.230 nan 0.000 0.472 1105 F N 1.868 121.828 119.950 0.017 0.000 2.046 1105 F HA -0.150 4.377 4.527 0.000 0.000 0.297 1105 F C 2.140 177.871 175.800 -0.115 0.000 1.123 1105 F CA 1.794 59.788 58.000 -0.010 0.000 1.199 1105 F CB -0.562 38.444 39.000 0.008 0.000 0.972 1105 F HN 0.162 nan 8.300 nan 0.000 0.474 1106 I N -0.222 120.201 120.570 -0.244 0.000 2.163 1106 I HA -0.328 3.843 4.170 0.001 0.000 0.243 1106 I C 2.294 178.148 176.117 -0.438 0.000 1.085 1106 I CA 1.485 62.454 61.300 -0.552 0.000 1.347 1106 I CB -0.829 36.847 38.000 -0.539 0.000 1.044 1106 I HN 0.076 nan 8.210 nan 0.000 0.408 1107 V N 1.147 120.907 119.914 -0.256 0.000 2.343 1107 V HA -0.263 3.858 4.120 0.001 0.000 0.247 1107 V C 2.325 178.295 176.094 -0.208 0.000 1.051 1107 V CA 1.802 63.994 62.300 -0.179 0.000 1.036 1107 V CB -0.412 31.349 31.823 -0.103 0.000 0.654 1107 V HN 0.335 nan 8.190 nan 0.000 0.451 1108 I N 0.313 120.733 120.570 -0.251 0.000 2.226 1108 I HA -0.248 3.923 4.170 0.001 0.000 0.245 1108 I C 2.361 178.299 176.117 -0.298 0.000 1.100 1108 I CA 1.969 63.107 61.300 -0.269 0.000 1.374 1108 I CB -0.412 37.428 38.000 -0.267 0.000 1.057 1108 I HN 0.363 nan 8.210 nan 0.000 0.413 1109 D N 1.202 121.347 120.400 -0.424 0.000 2.117 1109 D HA -0.151 4.489 4.640 0.001 0.000 0.197 1109 D C 2.144 178.368 176.300 -0.127 0.000 0.987 1109 D CA 1.425 55.215 54.000 -0.351 0.000 0.829 1109 D CB -0.015 40.470 40.800 -0.525 0.000 0.961 1109 D HN 0.279 nan 8.370 nan 0.000 0.460 1110 I N -0.119 120.407 120.570 -0.073 0.000 2.202 1110 I HA -0.222 3.948 4.170 0.001 0.000 0.242 1110 I C 2.256 178.333 176.117 -0.068 0.000 1.091 1110 I CA 0.644 61.964 61.300 0.034 0.000 1.368 1110 I CB -0.228 37.812 38.000 0.067 0.000 1.058 1110 I HN 0.087 nan 8.210 nan 0.000 0.410 1111 M N 0.148 119.681 119.600 -0.112 0.000 2.279 1111 M HA -0.143 4.338 4.480 0.001 0.000 0.264 1111 M C 2.364 178.557 176.300 -0.178 0.000 1.062 1111 M CA 1.642 56.860 55.300 -0.137 0.000 1.099 1111 M CB -0.882 31.635 32.600 -0.138 0.000 1.394 1111 M HN 0.298 nan 8.290 nan 0.000 0.426 1112 L N -0.364 120.751 121.223 -0.179 0.000 2.156 1112 L HA -0.200 4.141 4.340 0.001 0.000 0.208 1112 L C 1.981 178.720 176.870 -0.219 0.000 1.095 1112 L CA 0.762 55.497 54.840 -0.175 0.000 0.770 1112 L CB -0.613 41.353 42.059 -0.154 0.000 0.914 1112 L HN 0.227 nan 8.230 nan 0.000 0.439 1113 D N -0.175 120.064 120.400 -0.269 0.000 2.097 1113 D HA -0.227 4.414 4.640 0.001 0.000 0.197 1113 D C 2.123 177.915 176.300 -0.845 0.000 0.984 1113 D CA 1.315 55.054 54.000 -0.435 0.000 0.826 1113 D CB -0.053 40.554 40.800 -0.321 0.000 0.973 1113 D HN 0.264 nan 8.370 nan 0.000 0.460 1114 M N 0.494 119.578 119.600 -0.859 0.000 2.132 1114 M HA -0.112 4.369 4.480 0.001 0.000 0.263 1114 M C 2.037 178.141 176.300 -0.326 0.000 1.065 1114 M CA 1.548 56.410 55.300 -0.729 0.000 1.122 1114 M CB 0.092 32.538 32.600 -0.256 0.000 1.365 1114 M HN -0.018 nan 8.290 nan 0.000 0.411 1115 A N 0.319 122.999 122.820 -0.233 0.000 1.908 1115 A HA -0.215 4.106 4.320 0.001 0.000 0.218 1115 A C 2.092 179.599 177.584 -0.128 0.000 1.181 1115 A CA 1.985 53.939 52.037 -0.139 0.000 0.627 1115 A CB -0.952 17.976 19.000 -0.120 0.000 0.818 1115 A HN 0.661 nan 8.150 nan 0.000 0.445 1116 E N 0.223 120.325 120.200 -0.163 0.000 2.017 1116 E HA -0.185 4.165 4.350 0.001 0.000 0.193 1116 E C 2.080 178.624 176.600 -0.094 0.000 0.997 1116 E CA 1.325 57.653 56.400 -0.119 0.000 0.804 1116 E CB -0.156 29.469 29.700 -0.125 0.000 0.757 1116 E HN 0.555 nan 8.360 nan 0.000 0.448 1117 R N 0.058 120.481 120.500 -0.129 0.000 2.307 1117 R HA 0.019 4.360 4.340 0.001 0.000 0.199 1117 R C 1.356 177.672 176.300 0.027 0.000 1.000 1117 R CA 0.881 56.968 56.100 -0.021 0.000 1.023 1117 R CB 0.178 30.532 30.300 0.090 0.000 0.908 1117 R HN 0.252 nan 8.270 nan 0.000 0.473 1118 E N -2.105 118.089 120.200 -0.010 0.000 2.679 1118 E HA 0.157 4.508 4.350 0.001 0.000 0.221 1118 E C 0.469 177.071 176.600 0.003 0.000 0.928 1118 E CA 0.302 56.718 56.400 0.027 0.000 1.296 1118 E CB 1.410 31.154 29.700 0.073 0.000 1.235 1118 E HN 0.244 nan 8.360 nan 0.000 0.622 1119 G N 2.018 110.804 108.800 -0.023 0.000 2.179 1119 G HA2 -0.267 3.693 3.960 0.001 0.000 0.257 1119 G HA3 -0.267 3.693 3.960 0.001 0.000 0.257 1119 G C -0.092 174.799 174.900 -0.016 0.000 1.010 1119 G CA 0.754 45.841 45.100 -0.021 0.000 0.736 1119 G HN 0.268 nan 8.290 nan 0.000 0.513 1120 V N -0.351 119.553 119.914 -0.017 0.000 2.925 1120 V HA 0.801 4.922 4.120 0.001 0.000 0.311 1120 V C -0.176 175.908 176.094 -0.016 0.000 1.104 1120 V CA -0.167 62.128 62.300 -0.007 0.000 0.954 1120 V CB 2.475 34.306 31.823 0.013 0.000 1.022 1120 V HN 1.307 nan 8.190 nan 0.000 0.427 1121 V N 1.868 121.776 119.914 -0.010 0.000 2.604 1121 V HA 0.774 4.895 4.120 0.001 0.000 0.305 1121 V C -0.858 175.251 176.094 0.024 0.000 1.043 1121 V CA -0.427 61.865 62.300 -0.014 0.000 0.888 1121 V CB 1.907 33.706 31.823 -0.040 0.000 0.995 1121 V HN 0.834 nan 8.190 nan 0.000 0.429 1122 D N 2.845 123.272 120.400 0.044 0.000 2.613 1122 D HA 0.445 5.086 4.640 0.001 0.000 0.312 1122 D C 0.978 177.355 176.300 0.128 0.000 1.202 1122 D CA -0.295 53.765 54.000 0.101 0.000 0.825 1122 D CB 0.679 41.543 40.800 0.106 0.000 1.113 1122 D HN 0.586 nan 8.370 nan 0.000 0.502 1123 I N 0.451 121.088 120.570 0.112 0.000 2.127 1123 I HA -0.293 3.877 4.170 0.001 0.000 0.241 1123 I C 2.033 178.328 176.117 0.298 0.000 1.075 1123 I CA 1.014 62.369 61.300 0.090 0.000 1.334 1123 I CB -0.350 37.556 38.000 -0.156 0.000 1.040 1123 I HN 0.305 nan 8.210 nan 0.000 0.405 1124 Y N 2.243 122.776 120.300 0.387 0.000 2.114 1124 Y HA -0.319 4.232 4.550 0.001 0.000 0.282 1124 Y C 2.473 178.618 175.900 0.407 0.000 1.165 1124 Y CA 1.949 60.373 58.100 0.540 0.000 1.148 1124 Y CB -0.381 38.329 38.460 0.417 0.000 0.972 1124 Y HN 0.191 nan 8.280 nan 0.000 0.504 1125 N N -0.871 118.052 118.700 0.373 0.000 2.331 1125 N HA -0.211 4.530 4.740 0.001 0.000 0.180 1125 N C 2.010 177.589 175.510 0.113 0.000 1.019 1125 N CA 1.172 54.364 53.050 0.237 0.000 0.881 1125 N CB -0.576 38.055 38.487 0.239 0.000 0.972 1125 N HN 0.443 nan 8.380 nan 0.000 0.435 1126 C N 0.807 120.169 119.300 0.103 0.000 2.432 1126 C HA -0.048 4.412 4.460 0.001 0.000 0.277 1126 C C 2.807 177.794 174.990 -0.006 0.000 1.249 1126 C CA 0.534 59.580 59.018 0.047 0.000 1.725 1126 C CB -0.941 26.820 27.740 0.034 0.000 2.028 1126 C HN 0.161 nan 8.230 nan 0.000 0.477 1127 V N 1.892 121.785 119.914 -0.035 0.000 2.343 1127 V HA -0.188 3.932 4.120 0.001 0.000 0.247 1127 V C 2.826 178.767 176.094 -0.256 0.000 1.051 1127 V CA 2.253 64.434 62.300 -0.198 0.000 1.036 1127 V CB -1.002 30.588 31.823 -0.388 0.000 0.654 1127 V HN 0.561 nan 8.190 nan 0.000 0.451 1128 R N 0.056 120.451 120.500 -0.176 0.000 2.091 1128 R HA -0.220 4.121 4.340 0.001 0.000 0.238 1128 R C 2.336 178.638 176.300 0.003 0.000 1.136 1128 R CA 1.917 57.984 56.100 -0.056 0.000 0.959 1128 R CB -0.320 29.994 30.300 0.023 0.000 0.856 1128 R HN 0.473 nan 8.270 nan 0.000 0.437 1129 E N 0.899 121.111 120.200 0.020 0.000 2.072 1129 E HA -0.132 4.218 4.350 0.001 0.000 0.191 1129 E C 2.174 178.803 176.600 0.049 0.000 0.985 1129 E CA 0.942 57.371 56.400 0.049 0.000 0.801 1129 E CB -0.182 29.550 29.700 0.053 0.000 0.750 1129 E HN 0.388 nan 8.360 nan 0.000 0.452 1130 L N 0.120 121.349 121.223 0.010 0.000 2.083 1130 L HA -0.151 4.189 4.340 0.001 0.000 0.209 1130 L C 2.642 179.536 176.870 0.040 0.000 1.083 1130 L CA 1.141 55.988 54.840 0.011 0.000 0.752 1130 L CB -0.496 41.538 42.059 -0.042 0.000 0.899 1130 L HN 0.075 nan 8.230 nan 0.000 0.433 1131 R N 0.002 120.510 120.500 0.014 0.000 2.193 1131 R HA -0.124 4.217 4.340 0.001 0.000 0.229 1131 R C 2.500 178.932 176.300 0.221 0.000 1.110 1131 R CA 1.470 57.617 56.100 0.078 0.000 0.988 1131 R CB -0.186 30.120 30.300 0.010 0.000 0.871 1131 R HN 0.472 nan 8.270 nan 0.000 0.458 1132 S N -0.024 115.789 115.700 0.188 0.000 2.461 1132 S HA 0.011 4.482 4.470 0.001 0.000 0.228 1132 S C 1.822 176.663 174.600 0.402 0.000 1.005 1132 S CA 0.229 58.572 58.200 0.239 0.000 0.942 1132 S CB 0.145 63.439 63.200 0.157 0.000 0.776 1132 S HN 0.160 nan 8.310 nan 0.000 0.514 1133 R N 0.975 121.653 120.500 0.297 0.000 2.090 1133 R HA 0.353 4.694 4.340 0.001 0.000 0.219 1133 R C 1.022 177.463 176.300 0.235 0.000 1.100 1133 R CA 0.553 56.786 56.100 0.222 0.000 0.991 1133 R CB -0.254 30.119 30.300 0.122 0.000 0.893 1133 R HN 0.486 nan 8.270 nan 0.000 0.443 1134 R N 0.266 120.851 120.500 0.142 0.000 2.643 1134 R HA 0.208 4.548 4.340 0.001 0.000 0.269 1134 R C -0.928 175.305 176.300 -0.112 0.000 1.037 1134 R CA -0.523 55.486 56.100 -0.151 0.000 0.894 1134 R CB 1.836 32.071 30.300 -0.107 0.000 1.238 1134 R HN -0.123 nan 8.270 nan 0.000 0.459 1135 V N 2.750 122.489 119.914 -0.293 0.000 2.694 1135 V HA 0.008 4.128 4.120 0.001 0.000 0.306 1135 V C 0.376 176.474 176.094 0.008 0.000 1.054 1135 V CA -0.269 62.025 62.300 -0.011 0.000 1.161 1135 V CB 0.348 32.237 31.823 0.111 0.000 0.916 1135 V HN 1.023 nan 8.190 nan 0.000 0.490 1136 N N 0.992 119.712 118.700 0.033 0.000 2.686 1136 N HA -0.178 4.563 4.740 0.001 0.000 0.249 1136 N C 0.066 175.554 175.510 -0.037 0.000 1.082 1136 N CA 0.972 54.013 53.050 -0.014 0.000 0.725 1136 N CB -0.761 37.721 38.487 -0.010 0.000 1.009 1136 N HN 0.732 nan 8.380 nan 0.000 0.545 1137 M N 0.051 119.619 119.600 -0.053 0.000 2.261 1137 M HA 0.000 4.481 4.480 0.001 0.000 0.350 1137 M C 1.066 177.328 176.300 -0.063 0.000 1.343 1137 M CA 0.481 55.742 55.300 -0.064 0.000 1.003 1137 M CB -0.203 32.354 32.600 -0.072 0.000 1.848 1137 M HN 0.100 nan 8.290 nan 0.000 0.456 1138 V N 3.527 123.434 119.914 -0.012 0.000 4.959 1138 V HA -0.232 3.889 4.120 0.001 0.000 0.370 1138 V C 1.176 177.349 176.094 0.131 0.000 0.656 1138 V CA 0.567 62.910 62.300 0.072 0.000 1.480 1138 V CB -1.916 29.975 31.823 0.114 0.000 1.789 1138 V HN 1.013 nan 8.190 nan 0.000 0.474 1139 Q N 0.590 120.430 119.800 0.067 0.000 2.369 1139 Q HA 0.003 4.344 4.340 0.001 0.000 0.206 1139 Q C 1.084 177.147 176.000 0.105 0.000 0.963 1139 Q CA 1.439 57.285 55.803 0.073 0.000 0.894 1139 Q CB 0.416 29.140 28.738 -0.023 0.000 0.965 1139 Q HN 1.068 nan 8.270 nan 0.000 0.475 1140 T N -4.725 109.831 114.554 0.003 0.000 2.883 1140 T HA 0.190 4.540 4.350 0.001 0.000 0.296 1140 T C 0.459 174.771 174.700 -0.647 0.000 1.117 1140 T CA -0.937 61.051 62.100 -0.186 0.000 1.006 1140 T CB 1.616 70.433 68.868 -0.085 0.000 1.191 1140 T HN -0.065 nan 8.240 nan 0.000 0.508 1141 E N 0.409 120.078 120.200 -0.884 0.000 2.150 1141 E HA -0.176 4.175 4.350 0.001 0.000 0.193 1141 E C 1.517 177.936 176.600 -0.302 0.000 0.985 1141 E CA 1.264 57.119 56.400 -0.908 0.000 0.814 1141 E CB 0.033 29.462 29.700 -0.451 0.000 0.752 1141 E HN 0.866 nan 8.360 nan 0.000 0.466 1142 E N 0.117 120.211 120.200 -0.177 0.000 2.106 1142 E HA -0.194 4.157 4.350 0.001 0.000 0.192 1142 E C 2.145 178.756 176.600 0.018 0.000 0.984 1142 E CA 0.880 57.241 56.400 -0.066 0.000 0.806 1142 E CB 0.120 29.800 29.700 -0.033 0.000 0.750 1142 E HN 0.326 nan 8.360 nan 0.000 0.458 1143 Q N -0.725 119.105 119.800 0.050 0.000 2.079 1143 Q HA -0.198 4.142 4.340 0.001 0.000 0.200 1143 Q C 1.933 178.073 176.000 0.233 0.000 0.974 1143 Q CA 1.434 57.364 55.803 0.212 0.000 0.840 1143 Q CB -0.220 28.628 28.738 0.183 0.000 0.898 1143 Q HN 0.376 nan 8.270 nan 0.000 0.430 1144 Y N 0.748 121.035 120.300 -0.021 0.000 2.181 1144 Y HA -0.239 4.312 4.550 0.002 0.000 0.288 1144 Y C 1.997 177.885 175.900 -0.020 0.000 1.146 1144 Y CA 1.218 59.349 58.100 0.053 0.000 1.164 1144 Y CB -0.148 38.370 38.460 0.096 0.000 0.982 1144 Y HN -0.147 nan 8.280 nan 0.000 0.515 1145 V N -0.256 119.491 119.914 -0.280 0.000 2.548 1145 V HA -0.246 3.875 4.120 0.001 0.000 0.249 1145 V C 2.132 178.093 176.094 -0.223 0.000 1.055 1145 V CA 1.708 63.619 62.300 -0.649 0.000 1.065 1145 V CB -1.084 30.373 31.823 -0.610 0.000 0.681 1145 V HN 0.479 nan 8.190 nan 0.000 0.462 1146 F N 0.857 120.707 119.950 -0.168 0.000 2.161 1146 F HA -0.174 4.353 4.527 -0.000 0.000 0.300 1146 F C 2.035 177.790 175.800 -0.076 0.000 1.089 1146 F CA 1.442 59.377 58.000 -0.107 0.000 1.282 1146 F CB -0.279 38.673 39.000 -0.080 0.000 1.010 1146 F HN 0.077 nan 8.300 nan 0.000 0.485 1147 I N -0.431 120.033 120.570 -0.176 0.000 2.286 1147 I HA -0.338 3.832 4.170 0.001 0.000 0.248 1147 I C 2.205 178.120 176.117 -0.337 0.000 1.115 1147 I CA 1.498 62.626 61.300 -0.286 0.000 1.392 1147 I CB -0.586 37.323 38.000 -0.151 0.000 1.065 1147 I HN 0.150 nan 8.210 nan 0.000 0.418 1148 H N 0.233 119.108 119.070 -0.326 0.000 2.363 1148 H HA -0.127 4.429 4.556 0.001 0.000 0.301 1148 H C 1.905 177.121 175.328 -0.187 0.000 1.074 1148 H CA 1.349 57.273 56.048 -0.207 0.000 1.354 1148 H CB -0.225 29.450 29.762 -0.145 0.000 1.397 1148 H HN 0.231 nan 8.280 nan 0.000 0.516 1149 D N 0.193 120.524 120.400 -0.114 0.000 2.117 1149 D HA -0.104 4.537 4.640 0.001 0.000 0.197 1149 D C 2.243 178.405 176.300 -0.231 0.000 0.987 1149 D CA 1.223 55.142 54.000 -0.135 0.000 0.829 1149 D CB -0.273 40.460 40.800 -0.112 0.000 0.961 1149 D HN 0.410 nan 8.370 nan 0.000 0.460 1150 A N 0.768 123.323 122.820 -0.441 0.000 1.873 1150 A HA -0.113 4.208 4.320 0.001 0.000 0.215 1150 A C 2.368 179.794 177.584 -0.262 0.000 1.186 1150 A CA 0.849 52.626 52.037 -0.433 0.000 0.616 1150 A CB -0.648 17.944 19.000 -0.680 0.000 0.823 1150 A HN 0.176 nan 8.150 nan 0.000 0.442 1151 I N -0.749 119.673 120.570 -0.246 0.000 2.315 1151 I HA -0.181 3.989 4.170 0.001 0.000 0.248 1151 I C 2.389 178.436 176.117 -0.118 0.000 1.117 1151 I CA 0.912 62.104 61.300 -0.180 0.000 1.404 1151 I CB -0.209 37.673 38.000 -0.197 0.000 1.071 1151 I HN 0.408 nan 8.210 nan 0.000 0.419 1152 L N 1.076 122.244 121.223 -0.093 0.000 2.017 1152 L HA -0.223 4.118 4.340 0.001 0.000 0.208 1152 L C 2.454 179.294 176.870 -0.051 0.000 1.073 1152 L CA 1.986 56.800 54.840 -0.044 0.000 0.745 1152 L CB -0.689 41.365 42.059 -0.008 0.000 0.894 1152 L HN 0.259 nan 8.230 nan 0.000 0.432 1153 E N -0.428 119.730 120.200 -0.070 0.000 2.058 1153 E HA -0.272 4.079 4.350 0.001 0.000 0.194 1153 E C 2.088 178.653 176.600 -0.058 0.000 0.997 1153 E CA 1.392 57.756 56.400 -0.059 0.000 0.801 1153 E CB -0.278 29.382 29.700 -0.068 0.000 0.746 1153 E HN 0.623 nan 8.360 nan 0.000 0.450 1154 A N 0.427 123.200 122.820 -0.079 0.000 1.908 1154 A HA -0.226 4.095 4.320 0.001 0.000 0.218 1154 A C 2.477 180.025 177.584 -0.060 0.000 1.181 1154 A CA 1.620 53.613 52.037 -0.073 0.000 0.627 1154 A CB -0.951 17.991 19.000 -0.097 0.000 0.818 1154 A HN 0.562 nan 8.150 nan 0.000 0.445 1155 C N -0.913 118.351 119.300 -0.059 0.000 2.450 1155 C HA 0.237 4.697 4.460 0.001 0.000 0.279 1155 C C 1.546 176.517 174.990 -0.032 0.000 1.335 1155 C CA -0.315 58.675 59.018 -0.046 0.000 1.749 1155 C CB -1.472 26.243 27.740 -0.042 0.000 1.963 1155 C HN 0.490 nan 8.230 nan 0.000 0.501 1156 L N 0.000 121.206 121.223 -0.029 0.000 2.949 1156 L HA 0.000 4.341 4.340 0.001 0.000 0.249 1156 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 1156 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 1156 L HN 0.000 nan 8.230 nan 0.000 0.502