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 3h2v_1_C DATA FIRST_RESID 884 DATA SEQUENCE EFPEXXXXXV INQPMMMAAR QLHDEARKWS SKGNDIIAAA KRMALLMAEM DATA SEQUENCE SRLVRGGSGT KRALIQCAKD IAKASDEVTR LAKEVAKQCT DKRIRTNLLQ DATA SEQUENCE VCERIPTIST QLKILSTVKA TMLGRTNISD EESEQATEML VHNAQNLMQS DATA SEQUENCE VKETVREAEA ASIXXXXXXX XTLRWVRKTP 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 884 E HA 0.000 nan 4.350 nan 0.000 0.291 884 E C 0.000 176.644 176.600 0.074 0.000 1.382 884 E CA 0.000 56.474 56.400 0.123 0.000 0.976 884 E CB 0.000 29.831 29.700 0.217 0.000 0.812 885 F N 2.805 122.762 119.950 0.012 0.000 2.361 885 F HA 0.529 5.056 4.527 0.000 0.000 0.364 885 F C -1.905 173.886 175.800 -0.014 0.000 1.117 885 F CA -1.840 56.134 58.000 -0.043 0.000 1.071 885 F CB 1.171 40.149 39.000 -0.038 0.000 1.188 885 F HN 0.118 nan 8.300 nan 0.000 0.464 886 P HA 0.181 nan 4.420 nan 0.000 0.285 886 P C -0.971 176.382 177.300 0.088 0.000 1.282 886 P CA 0.009 63.097 63.100 -0.021 0.000 0.778 886 P CB 0.467 32.101 31.700 -0.109 0.000 1.222 894 I N -2.355 118.220 120.570 0.009 0.000 4.442 894 I HA 0.706 4.876 4.170 0.000 0.000 0.209 894 I C -0.230 175.898 176.117 0.019 0.000 1.016 894 I CA -0.985 60.324 61.300 0.014 0.000 1.579 894 I CB 1.913 39.925 38.000 0.020 0.000 1.300 894 I HN 0.198 nan 8.210 nan 0.000 0.409 895 N N 0.608 119.323 118.700 0.025 0.000 2.664 895 N HA 0.160 4.900 4.740 0.000 0.000 0.257 895 N C 0.585 176.113 175.510 0.031 0.000 1.108 895 N CA -0.432 52.634 53.050 0.026 0.000 0.822 895 N CB 1.153 39.656 38.487 0.027 0.000 1.199 895 N HN 0.702 nan 8.380 nan 0.000 0.529 896 Q N 3.201 123.019 119.800 0.029 0.000 2.124 896 Q HA -0.176 4.164 4.340 0.000 0.000 0.215 896 Q C -1.059 174.961 176.000 0.032 0.000 1.015 896 Q CA 2.321 58.143 55.803 0.032 0.000 0.890 896 Q CB -0.450 28.304 28.738 0.026 0.000 0.966 896 Q HN 0.491 nan 8.270 nan 0.000 0.412 897 P HA -0.081 nan 4.420 nan 0.000 0.222 897 P C 1.068 178.381 177.300 0.022 0.000 1.153 897 P CA 1.391 64.505 63.100 0.024 0.000 0.798 897 P CB -0.062 31.654 31.700 0.025 0.000 0.796 898 M N -2.288 117.329 119.600 0.029 0.000 2.193 898 M HA -0.021 4.459 4.480 0.000 0.000 0.265 898 M C 1.957 178.281 176.300 0.041 0.000 1.071 898 M CA 1.466 56.784 55.300 0.030 0.000 1.140 898 M CB -0.694 31.926 32.600 0.034 0.000 1.369 898 M HN -0.046 nan 8.290 nan 0.000 0.423 899 M N -0.288 119.346 119.600 0.057 0.000 2.229 899 M HA -0.119 4.361 4.480 0.000 0.000 0.264 899 M C 2.175 178.516 176.300 0.068 0.000 1.063 899 M CA 1.360 56.716 55.300 0.094 0.000 1.114 899 M CB -0.745 31.919 32.600 0.108 0.000 1.387 899 M HN 0.270 nan 8.290 nan 0.000 0.420 900 M N 0.182 119.806 119.600 0.039 0.000 2.229 900 M HA -0.033 4.447 4.480 0.000 0.000 0.264 900 M C 2.046 178.337 176.300 -0.015 0.000 1.063 900 M CA 1.621 56.930 55.300 0.015 0.000 1.114 900 M CB -0.622 31.986 32.600 0.014 0.000 1.387 900 M HN 0.202 nan 8.290 nan 0.000 0.420 901 A N -0.947 121.866 122.820 -0.011 0.000 1.975 901 A HA 0.269 4.589 4.320 0.000 0.000 0.215 901 A C 2.285 179.843 177.584 -0.044 0.000 1.170 901 A CA 1.308 53.329 52.037 -0.026 0.000 0.656 901 A CB -1.113 17.876 19.000 -0.018 0.000 0.821 901 A HN 0.517 nan 8.150 nan 0.000 0.449 902 A N 0.359 123.157 122.820 -0.036 0.000 1.845 902 A HA -0.194 4.126 4.320 0.000 0.000 0.215 902 A C 2.223 179.661 177.584 -0.243 0.000 1.195 902 A CA 1.928 53.928 52.037 -0.062 0.000 0.616 902 A CB -0.594 18.435 19.000 0.048 0.000 0.832 902 A HN 0.533 nan 8.150 nan 0.000 0.443 903 R N -0.470 119.818 120.500 -0.353 0.000 2.096 903 R HA -0.225 4.115 4.340 0.000 0.000 0.240 903 R C 2.401 178.551 176.300 -0.250 0.000 1.139 903 R CA 2.103 57.883 56.100 -0.533 0.000 0.952 903 R CB -0.405 29.724 30.300 -0.284 0.000 0.854 903 R HN 0.699 nan 8.270 nan 0.000 0.436 904 Q N -0.093 119.629 119.800 -0.131 0.000 2.135 904 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 904 Q C 2.136 178.098 176.000 -0.063 0.000 0.981 904 Q CA 1.640 57.398 55.803 -0.075 0.000 0.856 904 Q CB -0.142 28.569 28.738 -0.046 0.000 0.902 904 Q HN 0.317 nan 8.270 nan 0.000 0.425 905 L N -0.225 120.960 121.223 -0.064 0.000 2.023 905 L HA -0.175 4.165 4.340 0.000 0.000 0.205 905 L C 2.336 179.186 176.870 -0.034 0.000 1.073 905 L CA 1.805 56.629 54.840 -0.027 0.000 0.745 905 L CB -0.707 41.347 42.059 -0.008 0.000 0.900 905 L HN 0.290 nan 8.230 nan 0.000 0.435 906 H N -0.163 118.804 119.070 -0.172 0.000 2.292 906 H HA -0.231 4.326 4.556 0.000 0.000 0.292 906 H C 1.637 176.913 175.328 -0.087 0.000 1.100 906 H CA 2.379 58.323 56.048 -0.174 0.000 1.238 906 H CB 0.045 29.537 29.762 -0.449 0.000 1.355 906 H HN 0.446 nan 8.280 nan 0.000 0.484 907 D N 0.082 120.393 120.400 -0.147 0.000 2.144 907 D HA -0.140 4.500 4.640 0.000 0.000 0.199 907 D C 2.199 178.449 176.300 -0.084 0.000 0.984 907 D CA 1.117 55.050 54.000 -0.112 0.000 0.834 907 D CB -0.395 40.372 40.800 -0.054 0.000 0.955 907 D HN 0.470 nan 8.370 nan 0.000 0.465 908 E N 0.423 120.603 120.200 -0.034 0.000 2.150 908 E HA -0.028 4.322 4.350 0.000 0.000 0.193 908 E C 1.755 178.444 176.600 0.148 0.000 0.985 908 E CA 1.071 57.500 56.400 0.049 0.000 0.814 908 E CB -0.062 29.682 29.700 0.074 0.000 0.752 908 E HN 0.187 nan 8.360 nan 0.000 0.466 909 A N 0.832 123.700 122.820 0.081 0.000 2.030 909 A HA -0.017 4.303 4.320 0.000 0.000 0.215 909 A C 2.015 179.647 177.584 0.079 0.000 1.164 909 A CA 0.757 52.892 52.037 0.163 0.000 0.697 909 A CB -0.403 18.634 19.000 0.062 0.000 0.827 909 A HN 0.285 nan 8.150 nan 0.000 0.457 910 R N 0.183 120.604 120.500 -0.131 0.000 2.280 910 R HA 0.047 4.387 4.340 0.000 0.000 0.207 910 R C 1.150 177.387 176.300 -0.105 0.000 1.043 910 R CA 1.187 57.194 56.100 -0.154 0.000 1.006 910 R CB -0.356 29.787 30.300 -0.262 0.000 0.885 910 R HN 0.319 nan 8.270 nan 0.000 0.467 911 K N 0.120 120.432 120.400 -0.147 0.000 2.362 911 K HA -0.067 4.253 4.320 0.000 0.000 0.200 911 K C -0.357 175.881 176.600 -0.604 0.000 1.046 911 K CA 1.012 57.049 56.287 -0.417 0.000 0.952 911 K CB 0.054 32.203 32.500 -0.585 0.000 0.753 911 K HN 0.150 nan 8.250 nan 0.000 0.466 912 W N -0.512 120.804 121.300 0.027 0.000 2.820 912 W HA 0.273 4.933 4.660 -0.000 0.000 0.350 912 W C -0.007 176.503 176.519 -0.015 0.000 1.116 912 W CA -0.969 56.400 57.345 0.039 0.000 1.146 912 W CB 0.815 30.332 29.460 0.095 0.000 1.433 912 W HN -0.322 nan 8.180 nan 0.000 0.561 913 S N 0.273 116.119 115.700 0.243 0.000 2.545 913 S HA 0.172 4.642 4.470 0.000 0.000 0.275 913 S C 0.766 175.388 174.600 0.037 0.000 1.299 913 S CA -0.305 57.956 58.200 0.101 0.000 1.048 913 S CB 1.006 64.248 63.200 0.070 0.000 0.938 913 S HN 0.442 nan 8.310 nan 0.000 0.496 914 S N 3.173 118.878 115.700 0.007 0.000 2.447 914 S HA 0.020 4.490 4.470 0.000 0.000 0.233 914 S C 0.910 175.467 174.600 -0.072 0.000 1.006 914 S CA 0.478 58.654 58.200 -0.040 0.000 0.957 914 S CB -0.176 63.015 63.200 -0.014 0.000 0.773 914 S HN 0.662 nan 8.310 nan 0.000 0.507 915 K N 1.934 122.304 120.400 -0.049 0.000 2.366 915 K HA 0.085 4.405 4.320 0.000 0.000 0.279 915 K C 1.071 177.616 176.600 -0.090 0.000 1.098 915 K CA 0.651 56.906 56.287 -0.052 0.000 1.087 915 K CB -0.411 32.074 32.500 -0.025 0.000 0.901 915 K HN 0.382 nan 8.250 nan 0.000 0.463 916 G N 3.393 112.135 108.800 -0.097 0.000 2.162 916 G HA2 -0.273 3.687 3.960 0.000 0.000 0.260 916 G HA3 -0.273 3.687 3.960 0.000 0.000 0.260 916 G C 0.063 174.843 174.900 -0.201 0.000 0.976 916 G CA 0.325 45.353 45.100 -0.121 0.000 0.655 916 G HN 0.633 nan 8.290 nan 0.000 0.533 917 N N 0.453 119.007 118.700 -0.244 0.000 2.648 917 N HA 0.379 5.119 4.740 0.000 0.000 0.261 917 N C 0.310 175.667 175.510 -0.255 0.000 1.138 917 N CA -0.476 52.352 53.050 -0.370 0.000 0.804 917 N CB 1.093 39.198 38.487 -0.635 0.000 1.237 917 N HN -0.031 nan 8.380 nan 0.000 0.532 918 D N 2.428 122.720 120.400 -0.179 0.000 2.312 918 D HA 0.054 4.694 4.640 0.000 0.000 0.211 918 D C 1.831 178.070 176.300 -0.103 0.000 0.964 918 D CA 0.354 54.287 54.000 -0.111 0.000 0.877 918 D CB 0.591 41.346 40.800 -0.075 0.000 0.924 918 D HN 0.608 nan 8.370 nan 0.000 0.515 919 I N 0.666 121.149 120.570 -0.145 0.000 2.226 919 I HA -0.220 3.950 4.170 0.000 0.000 0.245 919 I C 1.955 178.024 176.117 -0.080 0.000 1.100 919 I CA 0.711 61.956 61.300 -0.091 0.000 1.374 919 I CB 0.005 37.966 38.000 -0.065 0.000 1.057 919 I HN 0.012 nan 8.210 nan 0.000 0.413 920 I N 0.851 121.327 120.570 -0.156 0.000 2.353 920 I HA -0.163 4.007 4.170 0.000 0.000 0.248 920 I C 2.862 178.960 176.117 -0.031 0.000 1.119 920 I CA 1.268 62.520 61.300 -0.080 0.000 1.417 920 I CB -1.557 36.376 38.000 -0.112 0.000 1.078 920 I HN 0.121 nan 8.210 nan 0.000 0.421 921 A N 1.258 124.048 122.820 -0.050 0.000 1.902 921 A HA -0.092 4.228 4.320 0.000 0.000 0.217 921 A C 2.613 180.201 177.584 0.007 0.000 1.181 921 A CA 1.943 53.971 52.037 -0.015 0.000 0.623 921 A CB -0.705 18.278 19.000 -0.028 0.000 0.818 921 A HN 0.399 nan 8.150 nan 0.000 0.443 922 A N 0.004 122.821 122.820 -0.004 0.000 1.858 922 A HA 0.135 4.455 4.320 0.000 0.000 0.216 922 A C 2.560 180.162 177.584 0.029 0.000 1.190 922 A CA 2.317 54.360 52.037 0.010 0.000 0.617 922 A CB -1.233 17.768 19.000 0.002 0.000 0.827 922 A HN 1.127 nan 8.150 nan 0.000 0.443 923 A N -0.127 122.711 122.820 0.029 0.000 1.892 923 A HA -0.248 4.072 4.320 0.000 0.000 0.218 923 A C 2.110 179.738 177.584 0.074 0.000 1.188 923 A CA 2.157 54.222 52.037 0.046 0.000 0.631 923 A CB -0.562 18.467 19.000 0.048 0.000 0.822 923 A HN 0.567 nan 8.150 nan 0.000 0.447 924 K N -0.990 119.461 120.400 0.085 0.000 2.097 924 K HA -0.109 4.211 4.320 0.000 0.000 0.206 924 K C 2.360 179.058 176.600 0.163 0.000 1.049 924 K CA 1.412 57.795 56.287 0.161 0.000 0.933 924 K CB -0.159 32.425 32.500 0.139 0.000 0.717 924 K HN 0.383 nan 8.250 nan 0.000 0.442 925 R N 0.250 120.809 120.500 0.099 0.000 2.073 925 R HA 0.017 4.357 4.340 0.000 0.000 0.229 925 R C 2.321 178.666 176.300 0.076 0.000 1.120 925 R CA 1.264 57.411 56.100 0.078 0.000 0.967 925 R CB -0.091 30.239 30.300 0.050 0.000 0.862 925 R HN 0.196 nan 8.270 nan 0.000 0.436 926 M N -0.371 119.269 119.600 0.068 0.000 2.086 926 M HA -0.168 4.312 4.480 0.000 0.000 0.261 926 M C 2.411 178.754 176.300 0.071 0.000 1.067 926 M CA 1.874 57.208 55.300 0.057 0.000 1.116 926 M CB -0.211 32.416 32.600 0.044 0.000 1.348 926 M HN 0.235 nan 8.290 nan 0.000 0.407 927 A N 0.087 122.964 122.820 0.095 0.000 1.908 927 A HA -0.171 4.149 4.320 0.000 0.000 0.218 927 A C 1.941 179.612 177.584 0.145 0.000 1.181 927 A CA 1.386 53.483 52.037 0.099 0.000 0.627 927 A CB -0.753 18.328 19.000 0.135 0.000 0.818 927 A HN 0.372 nan 8.150 nan 0.000 0.445 928 L N -0.567 120.752 121.223 0.160 0.000 2.046 928 L HA -0.089 4.251 4.340 0.000 0.000 0.208 928 L C 2.409 179.334 176.870 0.092 0.000 1.077 928 L CA 1.524 56.448 54.840 0.140 0.000 0.747 928 L CB -1.050 41.069 42.059 0.100 0.000 0.896 928 L HN 0.385 nan 8.230 nan 0.000 0.432 929 L N -2.037 119.229 121.223 0.072 0.000 2.291 929 L HA -0.174 4.166 4.340 0.000 0.000 0.214 929 L C 2.312 179.213 176.870 0.052 0.000 1.120 929 L CA 0.453 55.323 54.840 0.050 0.000 0.799 929 L CB -0.392 41.691 42.059 0.041 0.000 0.925 929 L HN 0.265 nan 8.230 nan 0.000 0.446 930 M N -0.177 119.462 119.600 0.065 0.000 2.200 930 M HA -0.014 4.466 4.480 0.000 0.000 0.265 930 M C 2.240 178.585 176.300 0.076 0.000 1.066 930 M CA 1.686 57.021 55.300 0.060 0.000 1.127 930 M CB -0.397 32.236 32.600 0.055 0.000 1.379 930 M HN 0.159 nan 8.290 nan 0.000 0.420 931 A N -0.458 122.431 122.820 0.114 0.000 1.930 931 A HA -0.181 4.139 4.320 0.000 0.000 0.217 931 A C 2.079 179.697 177.584 0.056 0.000 1.175 931 A CA 1.806 53.917 52.037 0.123 0.000 0.627 931 A CB -0.920 18.188 19.000 0.179 0.000 0.815 931 A HN 0.686 nan 8.150 nan 0.000 0.443 932 E N -0.694 119.531 120.200 0.042 0.000 2.153 932 E HA -0.217 4.133 4.350 0.000 0.000 0.194 932 E C 1.931 178.544 176.600 0.022 0.000 0.988 932 E CA 1.388 57.800 56.400 0.020 0.000 0.811 932 E CB -0.245 29.465 29.700 0.016 0.000 0.746 932 E HN 0.613 nan 8.360 nan 0.000 0.466 933 M N 0.855 120.473 119.600 0.030 0.000 2.175 933 M HA -0.147 4.333 4.480 0.000 0.000 0.264 933 M C 2.284 178.600 176.300 0.026 0.000 1.063 933 M CA 1.877 57.193 55.300 0.027 0.000 1.119 933 M CB -0.040 32.577 32.600 0.029 0.000 1.377 933 M HN 0.266 nan 8.290 nan 0.000 0.415 934 S N 0.042 115.762 115.700 0.033 0.000 2.383 934 S HA -0.138 4.332 4.470 0.000 0.000 0.227 934 S C 1.890 176.503 174.600 0.022 0.000 1.026 934 S CA 0.995 59.213 58.200 0.031 0.000 0.981 934 S CB -0.594 62.631 63.200 0.041 0.000 0.818 934 S HN 0.551 nan 8.310 nan 0.000 0.472 935 R N 0.921 121.431 120.500 0.018 0.000 2.070 935 R HA 0.127 4.467 4.340 0.000 0.000 0.233 935 R C 2.468 178.773 176.300 0.009 0.000 1.137 935 R CA 1.588 57.693 56.100 0.009 0.000 0.945 935 R CB -0.763 29.538 30.300 0.001 0.000 0.845 935 R HN 0.391 nan 8.270 nan 0.000 0.430 936 L N 0.364 121.594 121.223 0.010 0.000 2.042 936 L HA -0.179 4.161 4.340 0.000 0.000 0.210 936 L C 2.312 179.189 176.870 0.011 0.000 1.076 936 L CA 0.939 55.785 54.840 0.010 0.000 0.749 936 L CB -0.458 41.608 42.059 0.011 0.000 0.893 936 L HN 0.083 nan 8.230 nan 0.000 0.432 937 V N 0.145 120.067 119.914 0.014 0.000 3.140 937 V HA -0.210 3.910 4.120 0.000 0.000 0.269 937 V C 2.280 178.382 176.094 0.012 0.000 1.149 937 V CA 1.326 63.635 62.300 0.015 0.000 1.162 937 V CB -0.715 31.120 31.823 0.019 0.000 0.756 937 V HN 0.437 nan 8.190 nan 0.000 0.523 938 R N -0.903 119.604 120.500 0.010 0.000 2.257 938 R HA 0.244 4.584 4.340 0.000 0.000 0.195 938 R C 2.322 178.625 176.300 0.006 0.000 0.921 938 R CA 0.854 56.959 56.100 0.008 0.000 1.069 938 R CB -1.340 28.965 30.300 0.007 0.000 1.115 938 R HN 0.399 nan 8.270 nan 0.000 0.571 939 G N 1.412 110.215 108.800 0.006 0.000 3.686 939 G HA2 -0.373 3.587 3.960 0.000 0.000 0.228 939 G HA3 -0.373 3.587 3.960 0.000 0.000 0.228 939 G C 1.317 176.219 174.900 0.003 0.000 1.052 939 G CA 2.547 47.649 45.100 0.004 0.000 0.689 939 G HN 0.598 nan 8.290 nan 0.000 0.734 940 G N -1.410 107.393 108.800 0.004 0.000 5.260 940 G HA2 -0.288 3.672 3.960 0.000 0.000 0.276 940 G HA3 -0.288 3.672 3.960 0.000 0.000 0.276 940 G C 0.591 175.493 174.900 0.004 0.000 1.357 940 G CA 1.227 46.330 45.100 0.004 0.000 1.008 940 G HN 1.665 nan 8.290 nan 0.000 0.777 941 S N -1.083 114.619 115.700 0.003 0.000 2.579 941 S HA 0.621 5.091 4.470 0.000 0.000 0.272 941 S C 0.884 175.485 174.600 0.002 0.000 1.141 941 S CA 1.216 59.417 58.200 0.003 0.000 0.843 941 S CB 1.222 64.424 63.200 0.002 0.000 1.122 941 S HN 2.463 nan 8.310 nan 0.000 0.468 942 G N 0.857 109.659 108.800 0.002 0.000 2.225 942 G HA2 -0.322 3.638 3.960 0.000 0.000 0.254 942 G HA3 -0.322 3.638 3.960 0.000 0.000 0.254 942 G C 0.929 175.831 174.900 0.003 0.000 0.988 942 G CA 1.634 46.735 45.100 0.002 0.000 0.625 942 G HN 1.317 nan 8.290 nan 0.000 0.527 943 T N -0.581 113.975 114.554 0.003 0.000 3.043 943 T HA 0.142 4.492 4.350 0.000 0.000 0.263 943 T C 2.146 176.849 174.700 0.005 0.000 1.094 943 T CA 1.494 63.596 62.100 0.005 0.000 1.127 943 T CB -0.111 68.761 68.868 0.005 0.000 0.905 943 T HN 0.689 nan 8.240 nan 0.000 0.490 944 K N 1.998 122.401 120.400 0.005 0.000 2.015 944 K HA -0.143 4.177 4.320 0.000 0.000 0.220 944 K C 2.543 179.146 176.600 0.006 0.000 1.055 944 K CA 1.430 57.720 56.287 0.006 0.000 0.951 944 K CB -0.442 32.061 32.500 0.005 0.000 0.725 944 K HN 0.172 nan 8.250 nan 0.000 0.449 945 R N 0.466 120.968 120.500 0.005 0.000 2.091 945 R HA -0.072 4.268 4.340 0.000 0.000 0.238 945 R C 2.619 178.922 176.300 0.006 0.000 1.136 945 R CA 1.430 57.533 56.100 0.005 0.000 0.959 945 R CB -0.633 29.670 30.300 0.004 0.000 0.856 945 R HN 0.426 nan 8.270 nan 0.000 0.437 946 A N 1.317 124.140 122.820 0.005 0.000 1.858 946 A HA -0.180 4.140 4.320 0.000 0.000 0.216 946 A C 2.072 179.660 177.584 0.008 0.000 1.190 946 A CA 1.055 53.096 52.037 0.006 0.000 0.617 946 A CB -0.616 18.387 19.000 0.005 0.000 0.827 946 A HN 0.199 nan 8.150 nan 0.000 0.443 947 L N -0.185 121.043 121.223 0.009 0.000 1.997 947 L HA -0.203 4.138 4.340 0.000 0.000 0.216 947 L C 2.301 179.177 176.870 0.011 0.000 1.074 947 L CA 1.967 56.813 54.840 0.011 0.000 0.763 947 L CB -0.823 41.242 42.059 0.010 0.000 0.890 947 L HN 0.436 nan 8.230 nan 0.000 0.434 948 I N -1.155 119.421 120.570 0.010 0.000 2.099 948 I HA -0.327 3.843 4.170 0.000 0.000 0.239 948 I C 2.554 178.677 176.117 0.010 0.000 1.066 948 I CA 1.426 62.732 61.300 0.009 0.000 1.324 948 I CB -0.406 37.599 38.000 0.008 0.000 1.037 948 I HN 0.328 nan 8.210 nan 0.000 0.401 949 Q N -0.050 119.755 119.800 0.009 0.000 2.112 949 Q HA -0.262 4.078 4.340 0.000 0.000 0.206 949 Q C 2.389 178.395 176.000 0.010 0.000 0.987 949 Q CA 2.029 57.838 55.803 0.009 0.000 0.858 949 Q CB -1.071 27.672 28.738 0.007 0.000 0.905 949 Q HN 0.654 nan 8.270 nan 0.000 0.420 950 C N -0.508 118.798 119.300 0.011 0.000 2.429 950 C HA 0.001 4.461 4.460 0.000 0.000 0.277 950 C C 2.614 177.613 174.990 0.016 0.000 1.262 950 C CA 1.173 60.200 59.018 0.014 0.000 1.733 950 C CB -1.302 26.447 27.740 0.015 0.000 2.010 950 C HN 0.590 nan 8.230 nan 0.000 0.483 951 A N -0.001 122.828 122.820 0.015 0.000 1.929 951 A HA -0.094 4.226 4.320 0.000 0.000 0.216 951 A C 2.249 179.842 177.584 0.014 0.000 1.176 951 A CA 1.410 53.456 52.037 0.016 0.000 0.628 951 A CB -0.557 18.452 19.000 0.015 0.000 0.816 951 A HN 0.731 nan 8.150 nan 0.000 0.444 952 K N -0.311 120.097 120.400 0.012 0.000 2.147 952 K HA -0.164 4.156 4.320 0.000 0.000 0.205 952 K C 1.282 177.889 176.600 0.011 0.000 1.049 952 K CA 1.505 57.799 56.287 0.011 0.000 0.936 952 K CB -0.213 32.292 32.500 0.009 0.000 0.722 952 K HN 0.398 nan 8.250 nan 0.000 0.446 953 D N 0.925 121.332 120.400 0.013 0.000 2.097 953 D HA -0.079 4.561 4.640 0.000 0.000 0.197 953 D C 1.867 178.177 176.300 0.016 0.000 0.984 953 D CA 0.828 54.837 54.000 0.014 0.000 0.826 953 D CB -0.187 40.623 40.800 0.015 0.000 0.973 953 D HN 0.071 nan 8.370 nan 0.000 0.460 954 I N 1.101 121.681 120.570 0.018 0.000 2.194 954 I HA -0.322 3.848 4.170 0.000 0.000 0.246 954 I C 2.365 178.492 176.117 0.017 0.000 1.093 954 I CA 1.307 62.619 61.300 0.020 0.000 1.355 954 I CB -0.161 37.851 38.000 0.021 0.000 1.046 954 I HN -0.055 nan 8.210 nan 0.000 0.413 955 A N 0.141 122.969 122.820 0.014 0.000 1.883 955 A HA -0.283 4.037 4.320 0.000 0.000 0.217 955 A C 2.379 179.969 177.584 0.011 0.000 1.186 955 A CA 1.923 53.967 52.037 0.012 0.000 0.624 955 A CB -0.585 18.421 19.000 0.011 0.000 0.822 955 A HN 0.333 nan 8.150 nan 0.000 0.444 956 K N -0.538 119.868 120.400 0.010 0.000 2.063 956 K HA -0.153 4.167 4.320 0.000 0.000 0.208 956 K C 2.155 178.760 176.600 0.009 0.000 1.048 956 K CA 1.249 57.541 56.287 0.009 0.000 0.928 956 K CB -0.287 32.218 32.500 0.008 0.000 0.713 956 K HN 0.435 nan 8.250 nan 0.000 0.442 957 A N 0.414 123.241 122.820 0.012 0.000 1.930 957 A HA -0.107 4.213 4.320 0.000 0.000 0.217 957 A C 2.035 179.627 177.584 0.012 0.000 1.175 957 A CA 1.880 53.925 52.037 0.013 0.000 0.627 957 A CB -0.312 18.700 19.000 0.019 0.000 0.815 957 A HN 0.376 nan 8.150 nan 0.000 0.443 958 S N 0.432 116.139 115.700 0.013 0.000 2.395 958 S HA -0.106 4.364 4.470 0.000 0.000 0.225 958 S C 1.379 175.984 174.600 0.009 0.000 1.027 958 S CA 0.947 59.154 58.200 0.012 0.000 0.965 958 S CB -0.368 62.840 63.200 0.012 0.000 0.812 958 S HN 0.549 nan 8.310 nan 0.000 0.482 959 D N 1.437 121.841 120.400 0.008 0.000 2.182 959 D HA -0.090 4.550 4.640 0.000 0.000 0.201 959 D C 1.695 177.998 176.300 0.004 0.000 0.986 959 D CA 1.053 55.057 54.000 0.006 0.000 0.847 959 D CB -0.132 40.672 40.800 0.005 0.000 0.942 959 D HN 0.285 nan 8.370 nan 0.000 0.467 960 E N -0.148 120.054 120.200 0.004 0.000 2.230 960 E HA -0.013 4.337 4.350 0.000 0.000 0.192 960 E C 2.287 178.887 176.600 0.000 0.000 0.987 960 E CA -0.019 56.382 56.400 0.000 0.000 0.841 960 E CB -0.100 29.598 29.700 -0.003 0.000 0.783 960 E HN 0.108 nan 8.360 nan 0.000 0.481 961 V N 0.705 120.622 119.914 0.005 0.000 2.379 961 V HA -0.196 3.924 4.120 0.000 0.000 0.245 961 V C 2.029 178.131 176.094 0.012 0.000 1.044 961 V CA 2.061 64.367 62.300 0.010 0.000 1.036 961 V CB -0.681 31.151 31.823 0.015 0.000 0.664 961 V HN 0.288 nan 8.190 nan 0.000 0.453 962 T N -0.044 114.515 114.554 0.009 0.000 2.708 962 T HA -0.248 4.102 4.350 0.000 0.000 0.266 962 T C 2.008 176.712 174.700 0.007 0.000 1.037 962 T CA 1.810 63.916 62.100 0.009 0.000 1.146 962 T CB -0.308 68.564 68.868 0.007 0.000 0.865 962 T HN 0.385 nan 8.240 nan 0.000 0.435 963 R N 0.671 121.174 120.500 0.005 0.000 2.103 963 R HA -0.059 4.281 4.340 0.000 0.000 0.242 963 R C 2.276 178.578 176.300 0.003 0.000 1.142 963 R CA 1.347 57.449 56.100 0.002 0.000 0.960 963 R CB -0.405 29.895 30.300 -0.000 0.000 0.858 963 R HN 0.379 nan 8.270 nan 0.000 0.439 964 L N -0.298 120.927 121.223 0.003 0.000 2.162 964 L HA 0.053 4.393 4.340 0.000 0.000 0.205 964 L C 2.632 179.512 176.870 0.017 0.000 1.086 964 L CA 0.838 55.680 54.840 0.003 0.000 0.778 964 L CB -0.384 41.670 42.059 -0.007 0.000 0.928 964 L HN 0.277 nan 8.230 nan 0.000 0.446 965 A N -0.140 122.693 122.820 0.022 0.000 2.070 965 A HA -0.191 4.129 4.320 0.000 0.000 0.220 965 A C 2.310 179.905 177.584 0.017 0.000 1.159 965 A CA 1.458 53.512 52.037 0.029 0.000 0.656 965 A CB -0.268 18.747 19.000 0.024 0.000 0.800 965 A HN 0.290 nan 8.150 nan 0.000 0.453 966 K N -0.975 119.432 120.400 0.011 0.000 2.137 966 K HA -0.045 4.275 4.320 0.000 0.000 0.202 966 K C 1.858 178.462 176.600 0.007 0.000 1.052 966 K CA 0.821 57.112 56.287 0.007 0.000 0.961 966 K CB -0.005 32.498 32.500 0.004 0.000 0.741 966 K HN 0.230 nan 8.250 nan 0.000 0.452 967 E N 0.835 121.040 120.200 0.008 0.000 2.150 967 E HA -0.102 4.248 4.350 0.000 0.000 0.193 967 E C 1.858 178.466 176.600 0.013 0.000 0.985 967 E CA 0.629 57.034 56.400 0.008 0.000 0.814 967 E CB -0.020 29.683 29.700 0.005 0.000 0.752 967 E HN -0.013 nan 8.360 nan 0.000 0.466 968 V N 0.728 120.655 119.914 0.022 0.000 2.358 968 V HA -0.210 3.910 4.120 0.000 0.000 0.246 968 V C 2.343 178.445 176.094 0.014 0.000 1.047 968 V CA 1.705 64.023 62.300 0.031 0.000 1.035 968 V CB -0.697 31.157 31.823 0.052 0.000 0.658 968 V HN 0.275 nan 8.190 nan 0.000 0.452 969 A N -0.404 122.421 122.820 0.007 0.000 1.929 969 A HA -0.198 4.122 4.320 0.000 0.000 0.216 969 A C 2.303 179.886 177.584 -0.001 0.000 1.176 969 A CA 1.769 53.805 52.037 -0.002 0.000 0.628 969 A CB -0.421 18.578 19.000 -0.003 0.000 0.816 969 A HN 0.489 nan 8.150 nan 0.000 0.444 970 K N -1.202 119.199 120.400 0.002 0.000 2.362 970 K HA -0.137 4.183 4.320 0.000 0.000 0.200 970 K C 1.789 178.390 176.600 0.001 0.000 1.046 970 K CA 1.246 57.533 56.287 0.001 0.000 0.952 970 K CB 0.014 32.515 32.500 0.002 0.000 0.753 970 K HN 0.338 nan 8.250 nan 0.000 0.466 971 Q N -0.045 119.757 119.800 0.003 0.000 2.391 971 Q HA 0.084 4.424 4.340 0.000 0.000 0.211 971 Q C 0.067 176.067 176.000 0.001 0.000 0.908 971 Q CA 0.115 55.920 55.803 0.004 0.000 0.920 971 Q CB 0.083 28.827 28.738 0.010 0.000 1.056 971 Q HN 0.286 nan 8.270 nan 0.000 0.523 972 C N 1.125 120.423 119.300 -0.003 0.000 2.657 972 C HA 0.147 4.607 4.460 0.000 0.000 0.420 972 C C 1.746 176.731 174.990 -0.009 0.000 1.323 972 C CA 1.074 60.087 59.018 -0.010 0.000 1.894 972 C CB 0.021 27.751 27.740 -0.016 0.000 2.681 972 C HN 0.671 nan 8.230 nan 0.000 0.613 973 T N -0.420 114.128 114.554 -0.011 0.000 3.132 973 T HA 0.176 4.526 4.350 0.000 0.000 0.274 973 T C -0.310 174.383 174.700 -0.012 0.000 1.011 973 T CA -0.097 61.998 62.100 -0.009 0.000 0.899 973 T CB -0.212 68.652 68.868 -0.007 0.000 1.089 973 T HN 0.732 nan 8.240 nan 0.000 0.543 974 D N 1.475 121.866 120.400 -0.016 0.000 2.427 974 D HA 0.305 4.946 4.640 0.000 0.000 0.226 974 D C 1.045 177.335 176.300 -0.017 0.000 1.076 974 D CA -0.599 53.390 54.000 -0.018 0.000 0.849 974 D CB 1.594 42.380 40.800 -0.024 0.000 1.052 974 D HN 0.029 nan 8.370 nan 0.000 0.515 975 K N 3.418 123.810 120.400 -0.014 0.000 2.074 975 K HA -0.186 4.134 4.320 0.000 0.000 0.209 975 K C 1.809 178.400 176.600 -0.015 0.000 1.048 975 K CA 0.770 57.049 56.287 -0.013 0.000 0.926 975 K CB 0.213 32.707 32.500 -0.010 0.000 0.713 975 K HN 0.339 nan 8.250 nan 0.000 0.444 976 R N 0.663 121.153 120.500 -0.016 0.000 2.097 976 R HA -0.157 4.183 4.340 0.000 0.000 0.236 976 R C 2.221 178.508 176.300 -0.022 0.000 1.135 976 R CA 1.676 57.765 56.100 -0.018 0.000 0.934 976 R CB -0.384 29.905 30.300 -0.019 0.000 0.846 976 R HN 0.229 nan 8.270 nan 0.000 0.431 977 I N 0.402 120.955 120.570 -0.028 0.000 2.286 977 I HA -0.184 3.986 4.170 0.000 0.000 0.245 977 I C 2.480 178.578 176.117 -0.032 0.000 1.104 977 I CA 0.922 62.200 61.300 -0.036 0.000 1.397 977 I CB -1.255 36.716 38.000 -0.048 0.000 1.072 977 I HN 0.231 nan 8.210 nan 0.000 0.417 978 R N 0.561 121.046 120.500 -0.025 0.000 2.200 978 R HA -0.149 4.191 4.340 0.000 0.000 0.234 978 R C 2.063 178.353 176.300 -0.017 0.000 1.127 978 R CA 1.664 57.752 56.100 -0.020 0.000 0.989 978 R CB -0.023 30.268 30.300 -0.015 0.000 0.869 978 R HN 0.340 nan 8.270 nan 0.000 0.459 979 T N 0.226 114.770 114.554 -0.017 0.000 2.706 979 T HA -0.026 4.324 4.350 0.000 0.000 0.255 979 T C 1.361 176.052 174.700 -0.015 0.000 1.048 979 T CA 1.431 63.522 62.100 -0.014 0.000 1.153 979 T CB -0.281 68.580 68.868 -0.013 0.000 0.865 979 T HN 0.493 nan 8.240 nan 0.000 0.414 980 N N 1.230 119.919 118.700 -0.019 0.000 2.091 980 N HA -0.141 4.599 4.740 0.000 0.000 0.193 980 N C 1.753 177.250 175.510 -0.021 0.000 1.021 980 N CA 0.838 53.876 53.050 -0.020 0.000 0.862 980 N CB -0.278 38.194 38.487 -0.026 0.000 1.018 980 N HN 0.079 nan 8.380 nan 0.000 0.429 981 L N 1.605 122.813 121.223 -0.025 0.000 1.989 981 L HA -0.114 4.226 4.340 0.000 0.000 0.211 981 L C 1.960 178.822 176.870 -0.013 0.000 1.071 981 L CA 1.472 56.298 54.840 -0.023 0.000 0.749 981 L CB -0.691 41.353 42.059 -0.025 0.000 0.890 981 L HN 0.225 nan 8.230 nan 0.000 0.431 982 L N -1.032 120.184 121.223 -0.011 0.000 2.046 982 L HA -0.236 4.104 4.340 0.000 0.000 0.208 982 L C 2.620 179.487 176.870 -0.005 0.000 1.077 982 L CA 1.517 56.353 54.840 -0.006 0.000 0.747 982 L CB -0.687 41.368 42.059 -0.005 0.000 0.896 982 L HN 0.515 nan 8.230 nan 0.000 0.432 983 Q N 0.634 120.429 119.800 -0.007 0.000 1.927 983 Q HA -0.247 4.093 4.340 0.000 0.000 0.210 983 Q C 2.277 178.274 176.000 -0.004 0.000 1.001 983 Q CA 3.310 59.110 55.803 -0.005 0.000 0.862 983 Q CB -0.368 28.365 28.738 -0.007 0.000 0.934 983 Q HN 0.454 nan 8.270 nan 0.000 0.420 984 V N 0.150 120.060 119.914 -0.007 0.000 2.453 984 V HA -0.232 3.888 4.120 0.000 0.000 0.252 984 V C 2.385 178.478 176.094 -0.003 0.000 1.068 984 V CA 1.961 64.257 62.300 -0.006 0.000 1.070 984 V CB -1.857 29.961 31.823 -0.009 0.000 0.664 984 V HN 0.679 nan 8.190 nan 0.000 0.461 985 C N -1.417 117.882 119.300 -0.002 0.000 2.673 985 C HA 0.411 4.871 4.460 0.000 0.000 0.274 985 C C 1.996 176.988 174.990 0.003 0.000 1.276 985 C CA -0.023 58.996 59.018 0.002 0.000 1.701 985 C CB -0.789 26.953 27.740 0.004 0.000 1.836 985 C HN 0.543 nan 8.230 nan 0.000 0.596 986 E N 1.944 122.145 120.200 0.002 0.000 2.140 986 E HA -0.006 4.344 4.350 0.000 0.000 0.191 986 E C 2.372 178.975 176.600 0.004 0.000 0.973 986 E CA 0.785 57.186 56.400 0.003 0.000 0.829 986 E CB -0.272 29.429 29.700 0.002 0.000 0.781 986 E HN 0.763 nan 8.360 nan 0.000 0.466 987 R N 0.706 121.208 120.500 0.004 0.000 2.148 987 R HA 0.080 4.420 4.340 0.000 0.000 0.223 987 R C 2.436 178.740 176.300 0.006 0.000 1.088 987 R CA 0.532 56.636 56.100 0.006 0.000 0.985 987 R CB -0.437 29.866 30.300 0.005 0.000 0.880 987 R HN 0.155 nan 8.270 nan 0.000 0.451 988 I N 2.120 122.693 120.570 0.005 0.000 2.074 988 I HA -0.272 3.898 4.170 0.000 0.000 0.238 988 I C -0.558 175.563 176.117 0.008 0.000 1.037 988 I CA 1.886 63.190 61.300 0.006 0.000 1.301 988 I CB -1.922 36.082 38.000 0.007 0.000 1.016 988 I HN 0.061 nan 8.210 nan 0.000 0.400 989 P HA -0.185 nan 4.420 nan 0.000 0.217 989 P C 1.665 178.971 177.300 0.009 0.000 1.158 989 P CA 2.154 65.258 63.100 0.008 0.000 0.887 989 P CB -0.269 31.435 31.700 0.007 0.000 0.792 990 T N -0.291 114.269 114.554 0.010 0.000 2.614 990 T HA -0.148 4.202 4.350 0.000 0.000 0.263 990 T C 1.808 176.517 174.700 0.015 0.000 1.055 990 T CA 1.519 63.626 62.100 0.012 0.000 1.162 990 T CB -1.167 67.708 68.868 0.012 0.000 0.863 990 T HN 0.046 nan 8.240 nan 0.000 0.414 991 I N 2.152 122.731 120.570 0.014 0.000 2.208 991 I HA -0.211 3.959 4.170 0.000 0.000 0.245 991 I C 2.790 178.916 176.117 0.015 0.000 1.097 991 I CA 1.529 62.839 61.300 0.016 0.000 1.363 991 I CB -0.571 37.434 38.000 0.009 0.000 1.051 991 I HN 0.321 nan 8.210 nan 0.000 0.413 992 S N -0.997 114.711 115.700 0.013 0.000 2.447 992 S HA -0.136 4.334 4.470 0.000 0.000 0.233 992 S C 1.934 176.543 174.600 0.014 0.000 1.006 992 S CA 1.567 59.775 58.200 0.013 0.000 0.957 992 S CB -0.676 62.531 63.200 0.011 0.000 0.773 992 S HN 0.394 nan 8.310 nan 0.000 0.507 993 T N 1.991 116.554 114.554 0.014 0.000 2.937 993 T HA 0.066 4.416 4.350 0.000 0.000 0.260 993 T C 1.923 176.632 174.700 0.016 0.000 1.051 993 T CA 1.002 63.110 62.100 0.013 0.000 1.141 993 T CB -0.252 68.623 68.868 0.012 0.000 0.879 993 T HN 0.510 nan 8.240 nan 0.000 0.459 994 Q N 0.314 120.125 119.800 0.019 0.000 2.170 994 Q HA -0.056 4.284 4.340 0.000 0.000 0.203 994 Q C 2.223 178.238 176.000 0.024 0.000 0.976 994 Q CA 0.976 56.793 55.803 0.023 0.000 0.858 994 Q CB -0.276 28.481 28.738 0.031 0.000 0.907 994 Q HN 0.319 nan 8.270 nan 0.000 0.433 995 L N 1.206 122.443 121.223 0.023 0.000 2.046 995 L HA -0.191 4.149 4.340 0.000 0.000 0.208 995 L C 1.937 178.819 176.870 0.020 0.000 1.077 995 L CA 1.774 56.627 54.840 0.023 0.000 0.747 995 L CB -0.150 41.921 42.059 0.020 0.000 0.896 995 L HN 0.000 nan 8.230 nan 0.000 0.432 996 K N -0.564 119.846 120.400 0.017 0.000 2.097 996 K HA -0.131 4.189 4.320 0.000 0.000 0.206 996 K C 2.049 178.658 176.600 0.014 0.000 1.049 996 K CA 1.735 58.031 56.287 0.014 0.000 0.933 996 K CB -0.248 32.260 32.500 0.012 0.000 0.717 996 K HN 0.395 nan 8.250 nan 0.000 0.442 997 I N 1.022 121.601 120.570 0.014 0.000 2.193 997 I HA -0.258 3.913 4.170 0.000 0.000 0.240 997 I C 2.294 178.419 176.117 0.015 0.000 1.084 997 I CA 1.071 62.380 61.300 0.013 0.000 1.365 997 I CB -0.340 37.668 38.000 0.013 0.000 1.064 997 I HN 0.072 nan 8.210 nan 0.000 0.410 998 L N 0.764 121.998 121.223 0.018 0.000 2.042 998 L HA -0.217 4.123 4.340 0.000 0.000 0.210 998 L C 2.817 179.698 176.870 0.018 0.000 1.076 998 L CA 1.831 56.682 54.840 0.020 0.000 0.749 998 L CB -0.643 41.433 42.059 0.027 0.000 0.893 998 L HN 0.370 nan 8.230 nan 0.000 0.432 999 S N -2.091 113.619 115.700 0.018 0.000 2.423 999 S HA -0.141 4.329 4.470 0.000 0.000 0.231 999 S C 1.888 176.496 174.600 0.013 0.000 1.014 999 S CA 1.392 59.602 58.200 0.016 0.000 0.965 999 S CB -0.637 62.573 63.200 0.016 0.000 0.785 999 S HN 0.343 nan 8.310 nan 0.000 0.495 1000 T N 2.735 117.297 114.554 0.012 0.000 2.777 1000 T HA -0.055 4.295 4.350 0.000 0.000 0.266 1000 T C 2.110 176.815 174.700 0.009 0.000 1.040 1000 T CA 1.411 63.517 62.100 0.010 0.000 1.141 1000 T CB -0.705 68.168 68.868 0.009 0.000 0.868 1000 T HN 0.501 nan 8.240 nan 0.000 0.444 1001 V N 1.108 121.027 119.914 0.009 0.000 2.343 1001 V HA -0.140 3.980 4.120 0.000 0.000 0.247 1001 V C 2.331 178.430 176.094 0.009 0.000 1.051 1001 V CA 2.135 64.440 62.300 0.008 0.000 1.036 1001 V CB -0.650 31.178 31.823 0.008 0.000 0.654 1001 V HN 0.252 nan 8.190 nan 0.000 0.451 1002 K N 1.236 121.642 120.400 0.010 0.000 2.026 1002 K HA -0.003 4.317 4.320 0.000 0.000 0.208 1002 K C 2.206 178.811 176.600 0.009 0.000 1.048 1002 K CA 2.070 58.363 56.287 0.011 0.000 0.929 1002 K CB -1.088 31.420 32.500 0.013 0.000 0.713 1002 K HN 0.625 nan 8.250 nan 0.000 0.439 1003 A N 0.054 122.879 122.820 0.009 0.000 1.859 1003 A HA -0.250 4.070 4.320 0.000 0.000 0.217 1003 A C 2.386 179.974 177.584 0.007 0.000 1.198 1003 A CA 2.992 55.034 52.037 0.008 0.000 0.629 1003 A CB -1.750 17.255 19.000 0.008 0.000 0.830 1003 A HN 0.643 nan 8.150 nan 0.000 0.446 1004 T N -2.614 111.944 114.554 0.006 0.000 2.881 1004 T HA -0.123 4.227 4.350 0.000 0.000 0.270 1004 T C 1.841 176.544 174.700 0.005 0.000 1.068 1004 T CA 1.812 63.915 62.100 0.005 0.000 1.131 1004 T CB -0.403 68.468 68.868 0.005 0.000 0.871 1004 T HN 0.364 nan 8.240 nan 0.000 0.479 1005 M N 0.299 119.903 119.600 0.006 0.000 2.229 1005 M HA 0.219 4.699 4.480 0.000 0.000 0.264 1005 M C 0.485 176.788 176.300 0.005 0.000 1.063 1005 M CA 0.636 55.939 55.300 0.005 0.000 1.114 1005 M CB -0.277 32.327 32.600 0.006 0.000 1.387 1005 M HN 0.267 nan 8.290 nan 0.000 0.420 1006 L N 0.608 121.835 121.223 0.006 0.000 2.540 1006 L HA -0.046 4.294 4.340 0.000 0.000 0.276 1006 L C 1.364 178.237 176.870 0.004 0.000 1.212 1006 L CA 0.736 55.579 54.840 0.005 0.000 0.893 1006 L CB -0.284 41.779 42.059 0.006 0.000 1.138 1006 L HN 0.646 nan 8.230 nan 0.000 0.491 1007 G N 2.691 111.494 108.800 0.004 0.000 2.420 1007 G HA2 -0.264 3.696 3.960 0.000 0.000 0.221 1007 G HA3 -0.264 3.696 3.960 0.000 0.000 0.221 1007 G C 0.484 175.386 174.900 0.003 0.000 1.117 1007 G CA -0.248 44.854 45.100 0.003 0.000 0.657 1007 G HN 0.525 nan 8.290 nan 0.000 0.512 1008 R N 1.337 121.839 120.500 0.003 0.000 2.638 1008 R HA 0.417 4.757 4.340 0.000 0.000 0.268 1008 R C 1.944 178.246 176.300 0.003 0.000 1.006 1008 R CA 1.341 57.443 56.100 0.003 0.000 1.088 1008 R CB 0.597 30.899 30.300 0.003 0.000 0.950 1008 R HN 0.692 nan 8.270 nan 0.000 0.419 1009 T N -2.159 112.396 114.554 0.002 0.000 2.955 1009 T HA 0.020 4.370 4.350 0.000 0.000 0.251 1009 T C 0.851 175.553 174.700 0.002 0.000 1.002 1009 T CA 0.274 62.375 62.100 0.002 0.000 0.970 1009 T CB -0.021 68.848 68.868 0.002 0.000 1.091 1009 T HN 0.597 nan 8.240 nan 0.000 0.495 1010 N N 1.214 119.915 118.700 0.002 0.000 2.354 1010 N HA 0.159 4.899 4.740 0.000 0.000 0.179 1010 N C 0.284 175.796 175.510 0.002 0.000 1.021 1010 N CA 0.008 53.059 53.050 0.002 0.000 0.887 1010 N CB -0.687 37.801 38.487 0.002 0.000 0.974 1010 N HN 0.327 nan 8.380 nan 0.000 0.437 1011 I N 1.485 122.056 120.570 0.002 0.000 2.648 1011 I HA -0.060 4.110 4.170 0.000 0.000 0.284 1011 I C 0.868 176.987 176.117 0.002 0.000 1.153 1011 I CA -0.174 61.127 61.300 0.002 0.000 1.426 1011 I CB 0.692 38.693 38.000 0.003 0.000 1.381 1011 I HN 0.214 nan 8.210 nan 0.000 0.571 1012 S N 4.585 120.286 115.700 0.002 0.000 2.573 1012 S HA 0.007 4.477 4.470 0.000 0.000 0.277 1012 S C 0.951 175.552 174.600 0.002 0.000 1.346 1012 S CA -0.423 57.778 58.200 0.002 0.000 1.034 1012 S CB 0.613 63.814 63.200 0.001 0.000 0.879 1012 S HN 0.631 nan 8.310 nan 0.000 0.528 1013 D N 1.963 122.364 120.400 0.002 0.000 2.087 1013 D HA -0.106 4.534 4.640 0.000 0.000 0.192 1013 D C 1.765 178.066 176.300 0.002 0.000 0.993 1013 D CA 1.513 55.514 54.000 0.002 0.000 0.828 1013 D CB -0.365 40.436 40.800 0.002 0.000 0.968 1013 D HN 0.690 nan 8.370 nan 0.000 0.448 1014 E N 0.929 121.130 120.200 0.001 0.000 2.160 1014 E HA -0.142 4.208 4.350 0.000 0.000 0.195 1014 E C 1.953 178.553 176.600 0.001 0.000 0.991 1014 E CA 0.582 56.982 56.400 0.001 0.000 0.810 1014 E CB -0.219 29.481 29.700 -0.000 0.000 0.742 1014 E HN 0.425 nan 8.360 nan 0.000 0.466 1015 E N -0.199 120.001 120.200 0.001 0.000 2.047 1015 E HA -0.129 4.221 4.350 0.000 0.000 0.191 1015 E C 1.967 178.569 176.600 0.003 0.000 0.987 1015 E CA 1.409 57.809 56.400 0.001 0.000 0.799 1015 E CB 0.097 29.798 29.700 0.001 0.000 0.752 1015 E HN 0.230 nan 8.360 nan 0.000 0.449 1016 S N 1.003 116.705 115.700 0.004 0.000 2.355 1016 S HA -0.190 4.280 4.470 0.000 0.000 0.222 1016 S C 1.919 176.523 174.600 0.007 0.000 1.031 1016 S CA 1.261 59.465 58.200 0.005 0.000 0.993 1016 S CB -0.296 62.907 63.200 0.005 0.000 0.859 1016 S HN 0.146 nan 8.310 nan 0.000 0.453 1017 E N 1.402 121.606 120.200 0.006 0.000 2.268 1017 E HA -0.100 4.250 4.350 0.000 0.000 0.195 1017 E C 2.055 178.659 176.600 0.008 0.000 0.995 1017 E CA 0.827 57.231 56.400 0.008 0.000 0.836 1017 E CB -0.304 29.401 29.700 0.007 0.000 0.763 1017 E HN 0.457 nan 8.360 nan 0.000 0.491 1018 Q N -0.344 119.458 119.800 0.004 0.000 2.137 1018 Q HA 0.134 4.474 4.340 0.000 0.000 0.198 1018 Q C 1.882 177.885 176.000 0.005 0.000 0.960 1018 Q CA 1.525 57.329 55.803 0.002 0.000 0.847 1018 Q CB -0.445 28.291 28.738 -0.003 0.000 0.915 1018 Q HN 0.310 nan 8.270 nan 0.000 0.448 1019 A N -0.665 122.159 122.820 0.007 0.000 1.858 1019 A HA -0.202 4.118 4.320 0.000 0.000 0.216 1019 A C 2.302 179.895 177.584 0.017 0.000 1.190 1019 A CA 2.095 54.138 52.037 0.010 0.000 0.617 1019 A CB -1.220 17.786 19.000 0.009 0.000 0.827 1019 A HN 0.446 nan 8.150 nan 0.000 0.443 1020 T N 0.078 114.642 114.554 0.017 0.000 2.699 1020 T HA -0.172 4.178 4.350 0.000 0.000 0.268 1020 T C 1.693 176.411 174.700 0.030 0.000 1.036 1020 T CA 1.819 63.933 62.100 0.022 0.000 1.147 1020 T CB -0.324 68.556 68.868 0.019 0.000 0.862 1020 T HN 0.656 nan 8.240 nan 0.000 0.446 1021 E N 0.455 120.671 120.200 0.027 0.000 2.274 1021 E HA 0.008 4.358 4.350 0.000 0.000 0.194 1021 E C 2.041 178.675 176.600 0.057 0.000 0.996 1021 E CA 0.699 57.122 56.400 0.038 0.000 0.840 1021 E CB -0.118 29.596 29.700 0.025 0.000 0.772 1021 E HN 0.583 nan 8.360 nan 0.000 0.491 1022 M N -0.143 119.483 119.600 0.042 0.000 2.447 1022 M HA -0.035 4.445 4.480 0.000 0.000 0.264 1022 M C 1.927 178.280 176.300 0.087 0.000 1.095 1022 M CA 0.390 55.723 55.300 0.056 0.000 1.125 1022 M CB 0.029 32.642 32.600 0.023 0.000 1.389 1022 M HN 0.098 nan 8.290 nan 0.000 0.459 1023 L N 0.849 122.109 121.223 0.062 0.000 1.973 1023 L HA -0.062 4.278 4.340 0.000 0.000 0.208 1023 L C 2.465 179.372 176.870 0.061 0.000 1.073 1023 L CA 1.576 56.448 54.840 0.053 0.000 0.746 1023 L CB -1.029 41.053 42.059 0.037 0.000 0.891 1023 L HN 0.041 nan 8.230 nan 0.000 0.433 1024 V N -0.358 119.592 119.914 0.061 0.000 2.370 1024 V HA -0.376 3.744 4.120 0.000 0.000 0.252 1024 V C 2.551 178.683 176.094 0.064 0.000 1.068 1024 V CA 2.176 64.509 62.300 0.055 0.000 1.061 1024 V CB -1.029 30.828 31.823 0.056 0.000 0.656 1024 V HN 0.651 nan 8.190 nan 0.000 0.455 1025 H N 0.162 119.237 119.070 0.009 0.000 2.333 1025 H HA -0.098 4.458 4.556 -0.000 0.000 0.302 1025 H C 2.360 177.693 175.328 0.009 0.000 1.075 1025 H CA 1.932 57.985 56.048 0.008 0.000 1.348 1025 H CB -0.121 29.646 29.762 0.007 0.000 1.393 1025 H HN 0.320 nan 8.280 nan 0.000 0.509 1026 N N 0.071 118.822 118.700 0.085 0.000 2.166 1026 N HA -0.136 4.604 4.740 0.000 0.000 0.186 1026 N C 1.921 177.416 175.510 -0.024 0.000 1.019 1026 N CA 1.057 54.126 53.050 0.032 0.000 0.856 1026 N CB -0.146 38.382 38.487 0.068 0.000 0.993 1026 N HN 0.504 nan 8.380 nan 0.000 0.426 1027 A N 1.031 123.844 122.820 -0.011 0.000 1.873 1027 A HA -0.165 4.155 4.320 0.000 0.000 0.215 1027 A C 2.162 179.720 177.584 -0.043 0.000 1.186 1027 A CA 1.221 53.249 52.037 -0.014 0.000 0.616 1027 A CB -0.691 18.312 19.000 0.005 0.000 0.823 1027 A HN 0.395 nan 8.150 nan 0.000 0.442 1028 Q N -0.048 119.707 119.800 -0.075 0.000 2.077 1028 Q HA -0.217 4.123 4.340 0.000 0.000 0.206 1028 Q C 1.925 177.857 176.000 -0.114 0.000 0.989 1028 Q CA 2.032 57.776 55.803 -0.099 0.000 0.853 1028 Q CB -0.325 28.327 28.738 -0.144 0.000 0.907 1028 Q HN 0.805 nan 8.270 nan 0.000 0.418 1029 N N -0.038 118.562 118.700 -0.166 0.000 2.270 1029 N HA -0.122 4.618 4.740 0.000 0.000 0.181 1029 N C 1.706 177.178 175.510 -0.063 0.000 1.016 1029 N CA 0.376 53.349 53.050 -0.129 0.000 0.870 1029 N CB -0.028 38.358 38.487 -0.168 0.000 0.979 1029 N HN 0.095 nan 8.380 nan 0.000 0.431 1030 L N 1.591 122.786 121.223 -0.047 0.000 1.994 1030 L HA -0.082 4.258 4.340 0.000 0.000 0.208 1030 L C 2.181 179.041 176.870 -0.016 0.000 1.071 1030 L CA 1.596 56.423 54.840 -0.020 0.000 0.745 1030 L CB -0.575 41.479 42.059 -0.009 0.000 0.892 1030 L HN 0.102 nan 8.230 nan 0.000 0.431 1031 M N -1.123 118.465 119.600 -0.020 0.000 2.080 1031 M HA -0.221 4.259 4.480 0.000 0.000 0.260 1031 M C 2.263 178.553 176.300 -0.015 0.000 1.068 1031 M CA 1.527 56.819 55.300 -0.014 0.000 1.109 1031 M CB -1.499 31.090 32.600 -0.019 0.000 1.342 1031 M HN 0.380 nan 8.290 nan 0.000 0.405 1032 Q N 0.379 120.162 119.800 -0.027 0.000 2.077 1032 Q HA -0.136 4.204 4.340 0.000 0.000 0.206 1032 Q C 2.231 178.222 176.000 -0.014 0.000 0.989 1032 Q CA 2.006 57.795 55.803 -0.024 0.000 0.853 1032 Q CB -0.308 28.408 28.738 -0.038 0.000 0.907 1032 Q HN 0.521 nan 8.270 nan 0.000 0.418 1033 S N -0.060 115.632 115.700 -0.014 0.000 2.356 1033 S HA -0.106 4.364 4.470 0.000 0.000 0.223 1033 S C 2.157 176.759 174.600 0.002 0.000 1.032 1033 S CA 1.271 59.467 58.200 -0.007 0.000 1.005 1033 S CB -0.305 62.891 63.200 -0.007 0.000 0.867 1033 S HN 0.192 nan 8.310 nan 0.000 0.449 1034 V N 3.335 123.253 119.914 0.006 0.000 2.332 1034 V HA -0.242 3.878 4.120 0.000 0.000 0.248 1034 V C 2.456 178.565 176.094 0.026 0.000 1.055 1034 V CA 2.122 64.433 62.300 0.017 0.000 1.038 1034 V CB -0.776 31.058 31.823 0.019 0.000 0.651 1034 V HN 0.615 nan 8.190 nan 0.000 0.450 1035 K N 0.502 120.915 120.400 0.022 0.000 2.217 1035 K HA -0.176 4.144 4.320 0.000 0.000 0.202 1035 K C 1.886 178.499 176.600 0.023 0.000 1.051 1035 K CA 1.799 58.105 56.287 0.032 0.000 0.952 1035 K CB -0.181 32.334 32.500 0.026 0.000 0.736 1035 K HN 0.433 nan 8.250 nan 0.000 0.453 1036 E N 0.355 120.560 120.200 0.008 0.000 2.208 1036 E HA -0.069 4.281 4.350 0.000 0.000 0.193 1036 E C 1.450 178.044 176.600 -0.010 0.000 0.988 1036 E CA 1.337 57.735 56.400 -0.003 0.000 0.828 1036 E CB 0.193 29.889 29.700 -0.008 0.000 0.763 1036 E HN 0.343 nan 8.360 nan 0.000 0.478 1037 T N -0.544 114.011 114.554 0.002 0.000 2.770 1037 T HA -0.079 4.271 4.350 0.000 0.000 0.258 1037 T C 1.889 176.591 174.700 0.004 0.000 1.039 1037 T CA 0.852 62.953 62.100 0.002 0.000 1.143 1037 T CB -0.135 68.744 68.868 0.018 0.000 0.866 1037 T HN -0.026 nan 8.240 nan 0.000 0.428 1038 V N 2.055 121.994 119.914 0.042 0.000 2.278 1038 V HA -0.265 3.855 4.120 0.000 0.000 0.251 1038 V C 2.653 178.692 176.094 -0.091 0.000 1.062 1038 V CA 1.818 64.172 62.300 0.089 0.000 1.038 1038 V CB -0.550 31.355 31.823 0.138 0.000 0.646 1038 V HN 0.421 nan 8.190 nan 0.000 0.447 1039 R N -0.573 119.883 120.500 -0.072 0.000 2.066 1039 R HA -0.113 4.227 4.340 0.000 0.000 0.232 1039 R C 2.259 178.433 176.300 -0.211 0.000 1.131 1039 R CA 1.248 57.271 56.100 -0.129 0.000 0.955 1039 R CB -0.379 29.898 30.300 -0.037 0.000 0.851 1039 R HN 0.470 nan 8.270 nan 0.000 0.432 1040 E N 0.601 120.716 120.200 -0.142 0.000 2.274 1040 E HA -0.059 4.291 4.350 0.000 0.000 0.194 1040 E C 1.801 178.290 176.600 -0.185 0.000 0.996 1040 E CA 0.882 57.200 56.400 -0.138 0.000 0.840 1040 E CB 0.086 29.739 29.700 -0.077 0.000 0.772 1040 E HN 0.311 nan 8.360 nan 0.000 0.491 1041 A N 1.135 123.832 122.820 -0.205 0.000 1.970 1041 A HA -0.128 4.192 4.320 0.000 0.000 0.216 1041 A C 2.104 179.403 177.584 -0.476 0.000 1.170 1041 A CA 1.071 53.006 52.037 -0.171 0.000 0.645 1041 A CB -0.177 18.854 19.000 0.050 0.000 0.816 1041 A HN 0.109 nan 8.150 nan 0.000 0.447 1042 E N 0.551 120.142 120.200 -1.014 0.000 2.072 1042 E HA -0.113 4.237 4.350 0.000 0.000 0.190 1042 E C 2.177 178.276 176.600 -0.835 0.000 0.982 1042 E CA 1.126 56.466 56.400 -1.766 0.000 0.803 1042 E CB -0.266 28.259 29.700 -1.958 0.000 0.755 1042 E HN 0.437 nan 8.360 nan 0.000 0.453 1043 A N 1.273 123.793 122.820 -0.500 0.000 1.940 1043 A HA -0.096 4.224 4.320 0.000 0.000 0.219 1043 A C 2.278 179.733 177.584 -0.214 0.000 1.176 1043 A CA 2.003 53.874 52.037 -0.277 0.000 0.631 1043 A CB -0.562 18.326 19.000 -0.187 0.000 0.814 1043 A HN 0.331 nan 8.150 nan 0.000 0.446 1044 A N -1.274 121.420 122.820 -0.210 0.000 2.238 1044 A HA 0.284 4.604 4.320 0.000 0.000 0.208 1044 A C 2.054 179.581 177.584 -0.096 0.000 1.177 1044 A CA 1.161 53.124 52.037 -0.123 0.000 0.804 1044 A CB -0.327 18.621 19.000 -0.087 0.000 0.823 1044 A HN 0.384 nan 8.150 nan 0.000 0.482 1045 S N -0.160 115.451 115.700 -0.149 0.000 2.441 1045 S HA 0.169 4.639 4.470 0.000 0.000 0.224 1045 S C 0.974 175.559 174.600 -0.026 0.000 1.043 1045 S CA -0.094 58.080 58.200 -0.043 0.000 0.948 1045 S CB -0.321 62.877 63.200 -0.002 0.000 0.810 1045 S HN 0.583 nan 8.310 nan 0.000 0.504 1056 L N 2.240 123.467 121.223 0.008 0.000 2.362 1056 L HA 0.636 4.976 4.340 0.000 0.000 0.271 1056 L C 0.213 176.937 176.870 -0.243 0.000 1.002 1056 L CA -1.036 53.718 54.840 -0.143 0.000 0.818 1056 L CB 2.127 44.090 42.059 -0.158 0.000 1.298 1056 L HN 0.528 nan 8.230 nan 0.000 0.420 1057 R N 2.581 122.868 120.500 -0.355 0.000 2.210 1057 R HA 0.177 4.517 4.340 0.000 0.000 0.338 1057 R C -1.666 174.362 176.300 -0.454 0.000 1.062 1057 R CA -0.272 55.667 56.100 -0.269 0.000 0.902 1057 R CB 0.370 30.586 30.300 -0.141 0.000 1.050 1057 R HN 0.441 nan 8.270 nan 0.000 0.461 1058 W N 5.377 126.641 121.300 -0.061 0.000 2.298 1058 W HA 0.364 5.024 4.660 -0.000 0.000 0.327 1058 W C -0.940 175.692 176.519 0.188 0.000 0.988 1058 W CA -0.617 56.675 57.345 -0.088 0.000 1.448 1058 W CB 1.461 30.730 29.460 -0.318 0.000 1.243 1058 W HN 0.116 nan 8.180 nan 0.000 0.388 1059 V N 4.697 124.904 119.914 0.489 0.000 2.531 1059 V HA 0.441 4.561 4.120 0.000 0.000 0.301 1059 V C 0.395 176.747 176.094 0.431 0.000 1.034 1059 V CA -1.452 61.083 62.300 0.392 0.000 0.865 1059 V CB 1.244 33.181 31.823 0.190 0.000 0.995 1059 V HN 0.269 nan 8.190 nan 0.000 0.424 1060 R N 2.159 122.789 120.500 0.216 0.000 2.811 1060 R HA 0.218 4.558 4.340 0.000 0.000 0.265 1060 R C -0.078 176.190 176.300 -0.053 0.000 1.026 1060 R CA -0.167 55.856 56.100 -0.128 0.000 1.142 1060 R CB 0.280 30.445 30.300 -0.225 0.000 1.027 1060 R HN 0.577 nan 8.270 nan 0.000 0.465 1061 K N 0.636 120.956 120.400 -0.133 0.000 2.234 1061 K HA 0.211 4.531 4.320 0.000 0.000 0.277 1061 K C -0.736 175.815 176.600 -0.081 0.000 1.038 1061 K CA 0.054 56.302 56.287 -0.065 0.000 0.888 1061 K CB 1.042 33.502 32.500 -0.066 0.000 1.091 1061 K HN 0.400 nan 8.250 nan 0.000 0.467 1062 T N 3.939 118.466 114.554 -0.045 0.000 2.912 1062 T HA 0.577 4.927 4.350 0.000 0.000 0.288 1062 T C -1.965 172.720 174.700 -0.026 0.000 1.030 1062 T CA -1.126 60.949 62.100 -0.042 0.000 1.020 1062 T CB 1.416 70.263 68.868 -0.035 0.000 1.056 1062 T HN 0.592 nan 8.240 nan 0.000 0.480 1063 P HA 0.000 nan 4.420 nan 0.000 0.216 1063 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 1063 P CB 0.000 31.690 31.700 -0.016 0.000 0.726