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 1p2c_1_D DATA FIRST_RESID 901 DATA SEQUENCE DIELTQSPAT LSVTPGDSVS LScRASQSIS NNLHWYQQKS HESPRLLIKY DATA SEQUENCE TSQSMSGIPS RFSGSGSGTD FTLSINSVET EDFGVYFcQQ SGSWPRTFGG DATA SEQUENCE GTKLDIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 901 D HA 0.000 nan 4.640 nan 0.000 0.175 901 D C 0.000 176.307 176.300 0.012 0.000 2.045 901 D CA 0.000 54.014 54.000 0.023 0.000 0.868 901 D CB 0.000 40.813 40.800 0.022 0.000 0.688 902 I N 1.120 121.688 120.570 -0.002 0.000 2.416 902 I HA 0.146 4.316 4.170 -0.000 0.000 0.288 902 I C 0.652 176.759 176.117 -0.016 0.000 1.051 902 I CA -0.079 61.213 61.300 -0.013 0.000 1.375 902 I CB 0.770 38.746 38.000 -0.038 0.000 1.407 902 I HN 0.244 nan 8.210 nan 0.000 0.516 903 E N 7.782 127.981 120.200 -0.001 0.000 2.156 903 E HA 0.449 4.799 4.350 -0.000 0.000 0.279 903 E C -1.410 175.193 176.600 0.004 0.000 0.965 903 E CA -0.661 55.742 56.400 0.006 0.000 0.789 903 E CB 1.118 30.829 29.700 0.018 0.000 1.098 903 E HN 0.534 nan 8.360 nan 0.000 0.397 904 L N 4.511 125.733 121.223 -0.002 0.000 2.276 904 L HA 0.347 4.687 4.340 -0.000 0.000 0.286 904 L C -0.413 176.472 176.870 0.026 0.000 1.024 904 L CA -0.707 54.128 54.840 -0.007 0.000 0.826 904 L CB 1.650 43.670 42.059 -0.065 0.000 1.211 904 L HN 0.575 nan 8.230 nan 0.000 0.422 905 T N 2.882 117.461 114.554 0.041 0.000 2.749 905 T HA 0.298 4.648 4.350 -0.000 0.000 0.287 905 T C -0.137 174.607 174.700 0.074 0.000 0.970 905 T CA -0.440 61.693 62.100 0.055 0.000 0.980 905 T CB 1.150 70.049 68.868 0.051 0.000 0.924 905 T HN 0.466 nan 8.240 nan 0.000 0.456 906 Q N 1.975 121.824 119.800 0.082 0.000 2.290 906 Q HA 0.568 4.908 4.340 -0.000 0.000 0.259 906 Q C -0.660 175.400 176.000 0.099 0.000 0.941 906 Q CA -0.499 55.373 55.803 0.114 0.000 0.912 906 Q CB 1.499 30.313 28.738 0.126 0.000 1.244 906 Q HN 0.522 nan 8.270 nan 0.000 0.441 907 S N 3.508 119.274 115.700 0.111 0.000 2.557 907 S HA 0.588 5.058 4.470 -0.000 0.000 0.291 907 S C -2.430 172.216 174.600 0.077 0.000 1.116 907 S CA -1.039 57.209 58.200 0.079 0.000 0.992 907 S CB 1.795 65.034 63.200 0.066 0.000 1.028 907 S HN 0.473 nan 8.310 nan 0.000 0.484 908 P HA 0.443 nan 4.420 nan 0.000 0.281 908 P C 0.202 177.529 177.300 0.044 0.000 1.281 908 P CA -0.549 62.576 63.100 0.042 0.000 0.811 908 P CB 1.001 32.718 31.700 0.028 0.000 1.154 909 A N 0.170 123.010 122.820 0.033 0.000 1.968 909 A HA 0.093 4.413 4.320 -0.000 0.000 0.217 909 A C 1.006 178.605 177.584 0.024 0.000 1.169 909 A CA 1.495 53.548 52.037 0.028 0.000 0.638 909 A CB -0.843 18.169 19.000 0.020 0.000 0.812 909 A HN 0.610 nan 8.150 nan 0.000 0.446 910 T N -1.390 113.180 114.554 0.026 0.000 2.887 910 T HA 0.638 4.988 4.350 -0.000 0.000 0.292 910 T C -1.704 173.018 174.700 0.038 0.000 1.087 910 T CA -0.346 61.775 62.100 0.034 0.000 1.009 910 T CB 1.693 70.576 68.868 0.025 0.000 1.203 910 T HN 0.107 nan 8.240 nan 0.000 0.518 911 L N 1.262 122.516 121.223 0.052 0.000 2.549 911 L HA 0.655 4.995 4.340 -0.000 0.000 0.259 911 L C -1.064 175.848 176.870 0.070 0.000 0.934 911 L CA -0.335 54.532 54.840 0.046 0.000 0.865 911 L CB 2.302 44.376 42.059 0.026 0.000 1.352 911 L HN 0.653 nan 8.230 nan 0.000 0.410 912 S N 2.704 118.443 115.700 0.066 0.000 2.552 912 S HA 0.867 5.337 4.470 -0.000 0.000 0.314 912 S C -1.529 173.112 174.600 0.068 0.000 1.099 912 S CA -0.428 57.829 58.200 0.095 0.000 1.070 912 S CB 1.218 64.486 63.200 0.114 0.000 0.998 912 S HN 0.609 nan 8.310 nan 0.000 0.474 913 V N 5.110 125.061 119.914 0.062 0.000 2.686 913 V HA 0.574 4.694 4.120 -0.000 0.000 0.306 913 V C -0.142 175.962 176.094 0.018 0.000 1.065 913 V CA -0.336 61.981 62.300 0.029 0.000 0.894 913 V CB 2.210 34.034 31.823 0.001 0.000 1.004 913 V HN 0.903 nan 8.190 nan 0.000 0.424 914 T N 9.122 123.679 114.554 0.006 0.000 2.901 914 T HA 0.297 4.647 4.350 -0.000 0.000 0.301 914 T C -2.584 172.103 174.700 -0.022 0.000 1.012 914 T CA -0.325 61.768 62.100 -0.012 0.000 1.135 914 T CB 1.039 69.901 68.868 -0.009 0.000 0.936 914 T HN 0.602 nan 8.240 nan 0.000 0.539 915 P HA 0.179 nan 4.420 nan 0.000 0.265 915 P C 1.046 178.325 177.300 -0.034 0.000 1.187 915 P CA 0.913 63.995 63.100 -0.030 0.000 0.766 915 P CB 0.331 32.012 31.700 -0.031 0.000 0.820 916 G N 1.810 110.584 108.800 -0.043 0.000 2.308 916 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.221 916 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.221 916 G C 0.101 174.970 174.900 -0.051 0.000 1.032 916 G CA -0.251 44.821 45.100 -0.046 0.000 0.623 916 G HN 0.507 nan 8.290 nan 0.000 0.506 917 D N 1.081 121.453 120.400 -0.047 0.000 2.360 917 D HA 0.598 5.238 4.640 -0.000 0.000 0.242 917 D C 0.377 176.636 176.300 -0.069 0.000 1.184 917 D CA 0.526 54.497 54.000 -0.048 0.000 0.930 917 D CB 1.281 42.060 40.800 -0.035 0.000 1.161 917 D HN 0.209 nan 8.370 nan 0.000 0.447 918 S N -0.303 115.354 115.700 -0.070 0.000 2.578 918 S HA 0.633 5.102 4.470 -0.000 0.000 0.301 918 S C -0.541 174.005 174.600 -0.090 0.000 1.091 918 S CA -0.725 57.419 58.200 -0.093 0.000 1.032 918 S CB 2.208 65.355 63.200 -0.088 0.000 1.064 918 S HN 0.264 nan 8.310 nan 0.000 0.508 919 V N 1.319 121.162 119.914 -0.118 0.000 3.159 919 V HA 0.811 4.931 4.120 -0.000 0.000 0.308 919 V C -1.289 174.723 176.094 -0.135 0.000 1.190 919 V CA -0.347 61.886 62.300 -0.112 0.000 1.037 919 V CB 2.555 34.309 31.823 -0.116 0.000 1.060 919 V HN 0.856 nan 8.190 nan 0.000 0.437 920 S N 3.873 119.505 115.700 -0.113 0.000 2.538 920 S HA 0.742 5.211 4.470 -0.000 0.000 0.288 920 S C -1.197 173.340 174.600 -0.105 0.000 1.108 920 S CA -0.511 57.617 58.200 -0.120 0.000 0.971 920 S CB 1.470 64.626 63.200 -0.073 0.000 1.041 920 S HN 0.638 nan 8.310 nan 0.000 0.483 921 L N 2.130 123.265 121.223 -0.146 0.000 2.341 921 L HA 0.626 4.966 4.340 -0.000 0.000 0.278 921 L C 0.098 177.035 176.870 0.110 0.000 1.005 921 L CA -0.598 54.212 54.840 -0.050 0.000 0.818 921 L CB 1.907 43.887 42.059 -0.132 0.000 1.259 921 L HN 0.572 nan 8.230 nan 0.000 0.418 922 S N 1.814 117.634 115.700 0.199 0.000 2.525 922 S HA 0.559 5.029 4.470 -0.000 0.000 0.290 922 S C -0.859 173.948 174.600 0.345 0.000 1.152 922 S CA -0.433 57.924 58.200 0.261 0.000 1.072 922 S CB 1.341 64.628 63.200 0.144 0.000 1.027 922 S HN 0.744 nan 8.310 nan 0.000 0.500 923 c N 6.287 125.100 118.600 0.356 0.000 2.522 923 c HA 0.615 5.185 4.570 -0.000 0.000 0.344 923 c C -0.897 173.333 174.090 0.235 0.000 1.104 923 c CA -0.588 55.874 56.329 0.222 0.000 1.317 923 c CB -0.126 42.397 42.510 0.021 0.000 1.896 923 c HN 1.025 nan 8.230 nan 0.000 0.443 924 R N 4.148 124.739 120.500 0.152 0.000 2.387 924 R HA 0.691 5.031 4.340 -0.000 0.000 0.314 924 R C -0.137 176.229 176.300 0.110 0.000 0.958 924 R CA -0.217 55.968 56.100 0.142 0.000 0.846 924 R CB 1.895 32.247 30.300 0.087 0.000 1.147 924 R HN 0.827 nan 8.270 nan 0.000 0.447 925 A N 1.365 124.273 122.820 0.146 0.000 2.327 925 A HA 0.199 4.519 4.320 -0.000 0.000 0.283 925 A C 1.168 178.790 177.584 0.064 0.000 1.127 925 A CA -0.500 51.593 52.037 0.092 0.000 0.810 925 A CB 0.769 19.847 19.000 0.131 0.000 1.066 925 A HN 0.887 nan 8.150 nan 0.000 0.492 926 S N 0.998 116.720 115.700 0.038 0.000 2.474 926 S HA -0.013 4.457 4.470 -0.000 0.000 0.235 926 S C 0.582 175.201 174.600 0.031 0.000 0.997 926 S CA 1.042 59.260 58.200 0.031 0.000 0.949 926 S CB -0.492 62.722 63.200 0.023 0.000 0.766 926 S HN 0.981 nan 8.310 nan 0.000 0.517 927 Q N 0.481 120.302 119.800 0.036 0.000 2.482 927 Q HA 0.520 4.860 4.340 -0.000 0.000 0.286 927 Q C -1.088 174.943 176.000 0.051 0.000 1.007 927 Q CA -0.935 54.890 55.803 0.037 0.000 0.801 927 Q CB 1.038 29.793 28.738 0.029 0.000 1.455 927 Q HN 0.175 nan 8.270 nan 0.000 0.398 928 S N 1.248 116.979 115.700 0.051 0.000 2.558 928 S HA 0.153 4.622 4.470 -0.000 0.000 0.293 928 S C 0.815 175.458 174.600 0.072 0.000 1.292 928 S CA 0.208 58.449 58.200 0.068 0.000 1.063 928 S CB -0.289 62.942 63.200 0.052 0.000 0.831 928 S HN 0.822 nan 8.310 nan 0.000 0.499 929 I N -1.015 119.620 120.570 0.108 0.000 4.026 929 I HA 0.346 4.516 4.170 -0.000 0.000 0.324 929 I C 0.601 176.778 176.117 0.101 0.000 1.474 929 I CA -0.257 61.081 61.300 0.062 0.000 1.107 929 I CB -0.247 37.737 38.000 -0.025 0.000 1.345 929 I HN 0.802 nan 8.210 nan 0.000 0.531 930 S N 2.974 118.761 115.700 0.144 0.000 4.112 930 S HA -0.319 4.151 4.470 -0.000 0.000 0.602 930 S C 0.839 175.581 174.600 0.236 0.000 1.939 930 S CA 2.093 60.381 58.200 0.148 0.000 4.230 930 S CB -1.139 62.123 63.200 0.104 0.000 0.245 930 S HN 0.755 nan 8.310 nan 0.000 0.530 931 N N 2.364 121.177 118.700 0.187 0.000 2.234 931 N HA 0.250 4.990 4.740 -0.000 0.000 0.227 931 N C -0.640 174.920 175.510 0.083 0.000 1.151 931 N CA 0.061 53.242 53.050 0.218 0.000 0.865 931 N CB -0.497 38.114 38.487 0.208 0.000 1.066 931 N HN 0.537 nan 8.380 nan 0.000 0.515 932 N N 1.031 119.719 118.700 -0.019 0.000 3.254 932 N HA 0.126 4.866 4.740 -0.000 0.000 0.308 932 N C -0.886 174.217 175.510 -0.679 0.000 1.281 932 N CA 0.046 52.962 53.050 -0.223 0.000 1.212 932 N CB 0.265 38.716 38.487 -0.059 0.000 1.478 932 N HN 0.130 nan 8.380 nan 0.000 0.548 933 L N 0.896 121.513 121.223 -1.010 0.000 2.431 933 L HA 0.454 4.794 4.340 -0.000 0.000 0.266 933 L C -1.230 174.879 176.870 -1.269 0.000 0.978 933 L CA -0.712 53.421 54.840 -1.178 0.000 0.822 933 L CB 1.295 42.497 42.059 -1.428 0.000 1.310 933 L HN 0.287 nan 8.230 nan 0.000 0.409 934 H N 2.112 120.858 119.070 -0.540 0.000 2.821 934 H HA 0.409 4.965 4.556 -0.000 0.000 0.373 934 H C -1.753 173.309 175.328 -0.444 0.000 1.165 934 H CA -0.540 55.257 56.048 -0.418 0.000 1.154 934 H CB 1.450 30.962 29.762 -0.417 0.000 1.765 934 H HN 0.585 nan 8.280 nan 0.000 0.549 935 W N 1.132 122.301 121.300 -0.220 0.000 2.666 935 W HA 0.477 5.137 4.660 -0.000 0.000 0.334 935 W C -0.963 175.349 176.519 -0.344 0.000 1.051 935 W CA -0.470 56.815 57.345 -0.100 0.000 1.224 935 W CB 1.164 30.623 29.460 -0.002 0.000 1.405 935 W HN 0.395 nan 8.180 nan 0.000 0.513 936 Y N 0.559 121.089 120.300 0.383 0.000 2.570 936 Y HA 0.440 4.990 4.550 -0.000 0.000 0.345 936 Y C -0.260 175.745 175.900 0.176 0.000 1.014 936 Y CA -1.555 56.678 58.100 0.222 0.000 1.063 936 Y CB 2.055 40.622 38.460 0.177 0.000 1.272 936 Y HN 0.300 nan 8.280 nan 0.000 0.477 937 Q N 2.105 121.975 119.800 0.116 0.000 2.340 937 Q HA 0.426 4.766 4.340 -0.000 0.000 0.268 937 Q C -1.695 174.253 176.000 -0.086 0.000 1.031 937 Q CA -0.842 54.812 55.803 -0.248 0.000 0.804 937 Q CB 2.181 30.673 28.738 -0.411 0.000 1.286 937 Q HN 0.829 nan 8.270 nan 0.000 0.448 938 Q N 3.508 123.260 119.800 -0.081 0.000 2.304 938 Q HA 0.387 4.727 4.340 -0.000 0.000 0.270 938 Q C -1.366 174.590 176.000 -0.074 0.000 1.035 938 Q CA -0.775 55.034 55.803 0.010 0.000 0.781 938 Q CB 1.521 30.388 28.738 0.216 0.000 1.261 938 Q HN 0.437 nan 8.270 nan 0.000 0.444 939 K N 1.509 121.852 120.400 -0.096 0.000 2.106 939 K HA 0.398 4.718 4.320 -0.000 0.000 0.246 939 K C -0.336 176.245 176.600 -0.033 0.000 0.987 939 K CA -0.680 55.541 56.287 -0.109 0.000 0.904 939 K CB 1.635 34.049 32.500 -0.144 0.000 1.071 939 K HN 0.621 nan 8.250 nan 0.000 0.453 940 S N 1.830 117.528 115.700 -0.002 0.000 2.558 940 S HA -0.047 4.423 4.470 -0.000 0.000 0.293 940 S C 0.156 174.761 174.600 0.009 0.000 1.292 940 S CA 0.217 58.390 58.200 -0.044 0.000 1.063 940 S CB -0.249 62.950 63.200 -0.002 0.000 0.831 940 S HN 0.600 nan 8.310 nan 0.000 0.499 941 H N -0.339 118.746 119.070 0.025 0.000 2.820 941 H HA -0.171 4.385 4.556 -0.000 0.000 0.295 941 H C 0.262 175.587 175.328 -0.004 0.000 1.187 941 H CA 1.505 57.559 56.048 0.010 0.000 1.144 941 H CB -1.618 28.156 29.762 0.019 0.000 1.354 941 H HN 0.885 nan 8.280 nan 0.000 0.395 942 E N -0.878 119.355 120.200 0.055 0.000 2.393 942 E HA 0.606 4.956 4.350 -0.000 0.000 0.273 942 E C -0.213 176.375 176.600 -0.020 0.000 0.918 942 E CA -0.590 55.822 56.400 0.020 0.000 0.773 942 E CB 1.754 31.457 29.700 0.006 0.000 1.275 942 E HN 0.130 nan 8.360 nan 0.000 0.451 943 S N 1.259 116.940 115.700 -0.031 0.000 2.603 943 S HA 0.433 4.903 4.470 -0.000 0.000 0.268 943 S C -2.220 172.342 174.600 -0.063 0.000 1.317 943 S CA -1.064 57.096 58.200 -0.065 0.000 1.012 943 S CB 0.328 63.493 63.200 -0.057 0.000 0.926 943 S HN 0.424 nan 8.310 nan 0.000 0.539 944 P HA 0.318 nan 4.420 nan 0.000 0.267 944 P C -0.680 176.656 177.300 0.061 0.000 1.200 944 P CA -0.200 62.869 63.100 -0.052 0.000 0.772 944 P CB 0.333 31.890 31.700 -0.237 0.000 0.855 945 R N 2.751 123.327 120.500 0.127 0.000 2.393 945 R HA 0.433 4.773 4.340 -0.000 0.000 0.315 945 R C -1.240 175.142 176.300 0.136 0.000 0.952 945 R CA -1.004 55.155 56.100 0.099 0.000 0.842 945 R CB 0.024 30.320 30.300 -0.007 0.000 1.163 945 R HN 0.303 nan 8.270 nan 0.000 0.450 946 L N 5.222 126.499 121.223 0.091 0.000 2.499 946 L HA 0.151 4.491 4.340 -0.000 0.000 0.273 946 L C -0.354 176.398 176.870 -0.197 0.000 1.195 946 L CA 0.854 55.569 54.840 -0.208 0.000 0.882 946 L CB 0.404 42.358 42.059 -0.175 0.000 1.133 946 L HN 0.918 nan 8.230 nan 0.000 0.483 947 L N 4.831 125.904 121.223 -0.249 0.000 2.588 947 L HA 0.325 4.665 4.340 -0.000 0.000 0.194 947 L C -0.189 176.621 176.870 -0.100 0.000 1.070 947 L CA -0.137 54.585 54.840 -0.196 0.000 0.852 947 L CB 0.237 42.141 42.059 -0.258 0.000 1.199 947 L HN 0.427 nan 8.230 nan 0.000 0.486 948 I N 0.832 121.377 120.570 -0.042 0.000 2.498 948 I HA 0.317 4.487 4.170 -0.000 0.000 0.290 948 I C -0.607 175.547 176.117 0.062 0.000 1.032 948 I CA -0.434 60.904 61.300 0.062 0.000 1.073 948 I CB 1.770 39.880 38.000 0.183 0.000 1.251 948 I HN 0.091 nan 8.210 nan 0.000 0.426 949 K N 5.062 125.524 120.400 0.102 0.000 2.164 949 K HA 0.463 4.783 4.320 -0.000 0.000 0.258 949 K C -1.024 175.727 176.600 0.253 0.000 0.951 949 K CA -0.812 55.586 56.287 0.184 0.000 0.844 949 K CB 1.352 33.948 32.500 0.161 0.000 1.099 949 K HN 0.361 nan 8.250 nan 0.000 0.435 950 Y N 1.678 122.110 120.300 0.220 0.000 2.981 950 Y HA -0.357 4.193 4.550 -0.000 0.000 0.204 950 Y C 0.786 176.692 175.900 0.009 0.000 1.265 950 Y CA 1.053 59.153 58.100 -0.000 0.000 0.941 950 Y CB -2.328 36.182 38.460 0.085 0.000 1.254 950 Y HN 1.054 nan 8.280 nan 0.000 0.469 951 T N -3.026 111.552 114.554 0.041 0.000 12.655 951 T HA -0.375 3.974 4.350 -0.000 0.000 0.417 951 T C 1.015 175.855 174.700 0.234 0.000 1.457 951 T CA 2.324 64.543 62.100 0.200 0.000 2.398 951 T CB -1.394 67.645 68.868 0.285 0.000 2.819 951 T HN 1.046 nan 8.240 nan 0.000 0.750 952 S N 0.164 115.975 115.700 0.185 0.000 2.817 952 S HA 0.354 4.824 4.470 -0.000 0.000 0.262 952 S C -0.037 174.636 174.600 0.120 0.000 1.051 952 S CA -0.449 57.835 58.200 0.140 0.000 1.185 952 S CB 0.446 63.715 63.200 0.115 0.000 1.152 952 S HN 0.595 nan 8.310 nan 0.000 0.653 953 Q N 3.362 123.249 119.800 0.145 0.000 2.324 953 Q HA 0.340 4.680 4.340 -0.000 0.000 0.257 953 Q C -0.449 175.611 176.000 0.100 0.000 1.080 953 Q CA -0.254 55.623 55.803 0.124 0.000 0.907 953 Q CB 0.791 29.627 28.738 0.164 0.000 1.274 953 Q HN 0.600 nan 8.270 nan 0.000 0.434 954 S N 2.753 118.498 115.700 0.075 0.000 2.489 954 S HA 0.362 4.832 4.470 -0.000 0.000 0.277 954 S C -0.086 174.542 174.600 0.045 0.000 1.230 954 S CA -0.855 57.380 58.200 0.059 0.000 1.053 954 S CB 0.963 64.202 63.200 0.065 0.000 0.955 954 S HN 0.666 nan 8.310 nan 0.000 0.488 955 M N 3.847 123.462 119.600 0.025 0.000 2.228 955 M HA 0.216 4.696 4.480 -0.000 0.000 0.351 955 M C -0.036 176.276 176.300 0.020 0.000 1.233 955 M CA 0.120 55.429 55.300 0.016 0.000 1.129 955 M CB 0.420 33.015 32.600 -0.010 0.000 1.604 955 M HN 0.801 nan 8.290 nan 0.000 0.457 956 S N 3.148 118.862 115.700 0.022 0.000 2.568 956 S HA 0.430 4.900 4.470 -0.000 0.000 0.282 956 S C 0.990 175.603 174.600 0.021 0.000 1.338 956 S CA 0.214 58.428 58.200 0.024 0.000 1.045 956 S CB 0.841 64.054 63.200 0.021 0.000 0.873 956 S HN 1.126 nan 8.310 nan 0.000 0.516 957 G N 0.926 109.743 108.800 0.028 0.000 2.258 957 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.233 957 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.233 957 G C 0.078 175.003 174.900 0.041 0.000 1.006 957 G CA -0.332 44.785 45.100 0.028 0.000 0.620 957 G HN 0.577 nan 8.290 nan 0.000 0.511 958 I N 2.990 123.586 120.570 0.043 0.000 2.471 958 I HA 0.276 4.446 4.170 -0.000 0.000 0.286 958 I C -1.537 174.671 176.117 0.151 0.000 1.079 958 I CA -2.429 58.913 61.300 0.071 0.000 1.398 958 I CB 0.138 38.153 38.000 0.025 0.000 1.403 958 I HN -0.061 nan 8.210 nan 0.000 0.530 959 P HA -0.035 nan 4.420 nan 0.000 0.264 959 P C 0.985 178.393 177.300 0.180 0.000 1.179 959 P CA 0.197 63.416 63.100 0.198 0.000 0.763 959 P CB 0.460 32.297 31.700 0.229 0.000 0.806 960 S N 3.507 119.252 115.700 0.074 0.000 2.442 960 S HA -0.222 4.248 4.470 -0.000 0.000 0.236 960 S C 1.619 176.212 174.600 -0.012 0.000 1.007 960 S CA 0.791 59.015 58.200 0.039 0.000 0.965 960 S CB -0.665 62.542 63.200 0.012 0.000 0.773 960 S HN 0.600 nan 8.310 nan 0.000 0.504 961 R N 0.242 120.683 120.500 -0.098 0.000 2.193 961 R HA 0.012 4.352 4.340 -0.000 0.000 0.229 961 R C -0.373 175.724 176.300 -0.340 0.000 1.110 961 R CA 0.619 56.561 56.100 -0.264 0.000 0.988 961 R CB -0.641 29.407 30.300 -0.419 0.000 0.871 961 R HN 0.438 nan 8.270 nan 0.000 0.458 962 F N 1.955 121.878 119.950 -0.044 0.000 2.404 962 F HA 0.311 4.838 4.527 -0.000 0.000 0.345 962 F C 0.346 176.103 175.800 -0.073 0.000 1.110 962 F CA -0.178 57.780 58.000 -0.069 0.000 1.130 962 F CB 1.706 40.685 39.000 -0.036 0.000 1.129 962 F HN 0.118 nan 8.300 nan 0.000 0.500 963 S N 1.272 117.013 115.700 0.068 0.000 2.542 963 S HA 0.828 5.298 4.470 -0.000 0.000 0.276 963 S C -0.877 173.686 174.600 -0.061 0.000 1.148 963 S CA -0.801 57.407 58.200 0.012 0.000 0.886 963 S CB 1.366 64.563 63.200 -0.006 0.000 1.109 963 S HN 0.984 nan 8.310 nan 0.000 0.458 964 G N 0.630 109.416 108.800 -0.023 0.000 2.519 964 G HA2 0.814 4.774 3.960 -0.000 0.000 0.307 964 G HA3 0.814 4.774 3.960 -0.000 0.000 0.307 964 G C -0.567 174.385 174.900 0.086 0.000 1.266 964 G CA -0.339 44.747 45.100 -0.024 0.000 0.970 964 G HN 1.702 nan 8.290 nan 0.000 0.481 965 S N -0.787 114.993 115.700 0.133 0.000 2.776 965 S HA 0.975 5.445 4.470 -0.000 0.000 0.292 965 S C 0.096 174.816 174.600 0.199 0.000 1.187 965 S CA 0.233 58.516 58.200 0.138 0.000 0.834 965 S CB 1.602 64.837 63.200 0.057 0.000 1.199 965 S HN 2.629 nan 8.310 nan 0.000 0.514 966 G N -0.262 108.585 108.800 0.079 0.000 2.343 966 G HA2 0.449 4.409 3.960 -0.000 0.000 0.562 966 G HA3 0.449 4.409 3.960 -0.000 0.000 0.562 966 G C -0.505 174.281 174.900 -0.190 0.000 1.269 966 G CA 0.141 45.169 45.100 -0.121 0.000 1.011 966 G HN 2.094 nan 8.290 nan 0.000 0.498 967 S N -1.975 113.352 115.700 -0.623 0.000 2.714 967 S HA 0.637 5.107 4.470 -0.000 0.000 0.284 967 S C 1.051 175.399 174.600 -0.421 0.000 1.019 967 S CA 1.288 59.308 58.200 -0.300 0.000 0.856 967 S CB 0.675 63.820 63.200 -0.091 0.000 1.075 967 S HN 3.079 nan 8.310 nan 0.000 0.455 968 G N 2.602 111.360 108.800 -0.070 0.000 3.879 968 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.318 968 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.318 968 G C 0.934 175.860 174.900 0.044 0.000 1.344 968 G CA 1.739 46.831 45.100 -0.013 0.000 1.024 968 G HN 2.158 nan 8.290 nan 0.000 0.681 969 T N -2.901 111.574 114.554 -0.132 0.000 3.087 969 T HA 0.400 4.750 4.350 -0.000 0.000 0.283 969 T C 0.003 174.646 174.700 -0.094 0.000 0.956 969 T CA 1.132 63.252 62.100 0.032 0.000 0.894 969 T CB 0.853 69.741 68.868 0.033 0.000 1.160 969 T HN 0.654 nan 8.240 nan 0.000 0.532 970 D N 0.453 120.553 120.400 -0.501 0.000 2.425 970 D HA 0.499 5.139 4.640 -0.000 0.000 0.240 970 D C -1.399 174.498 176.300 -0.672 0.000 1.080 970 D CA -0.378 53.408 54.000 -0.356 0.000 0.836 970 D CB 1.111 41.796 40.800 -0.193 0.000 1.125 970 D HN 0.146 nan 8.370 nan 0.000 0.525 971 F N 0.660 120.677 119.950 0.111 0.000 2.611 971 F HA 0.517 5.044 4.527 -0.000 0.000 0.324 971 F C 0.475 176.460 175.800 0.308 0.000 1.061 971 F CA -0.625 57.498 58.000 0.206 0.000 0.954 971 F CB 2.426 41.558 39.000 0.221 0.000 1.301 971 F HN -0.020 nan 8.300 nan 0.000 0.482 972 T N 2.336 117.178 114.554 0.480 0.000 3.032 972 T HA 0.465 4.815 4.350 -0.000 0.000 0.312 972 T C -1.809 172.806 174.700 -0.142 0.000 1.078 972 T CA -0.433 61.788 62.100 0.201 0.000 1.028 972 T CB 1.755 70.659 68.868 0.060 0.000 1.091 972 T HN 0.482 nan 8.240 nan 0.000 0.457 973 L N 3.042 123.869 121.223 -0.660 0.000 2.287 973 L HA 0.728 5.068 4.340 -0.000 0.000 0.287 973 L C -0.402 176.175 176.870 -0.488 0.000 1.022 973 L CA 0.106 54.346 54.840 -1.001 0.000 0.814 973 L CB 1.263 42.233 42.059 -1.815 0.000 1.217 973 L HN 0.570 nan 8.230 nan 0.000 0.420 974 S N 6.215 121.729 115.700 -0.310 0.000 2.462 974 S HA 0.633 5.103 4.470 -0.000 0.000 0.294 974 S C -0.255 174.216 174.600 -0.215 0.000 1.144 974 S CA -0.354 57.717 58.200 -0.215 0.000 1.088 974 S CB 0.825 63.939 63.200 -0.143 0.000 1.009 974 S HN 0.519 nan 8.310 nan 0.000 0.484 975 I N 3.673 124.091 120.570 -0.252 0.000 2.405 975 I HA 0.248 4.418 4.170 -0.000 0.000 0.280 975 I C -0.440 175.509 176.117 -0.279 0.000 1.027 975 I CA -0.490 60.601 61.300 -0.349 0.000 1.161 975 I CB 0.902 38.679 38.000 -0.371 0.000 1.300 975 I HN 0.576 nan 8.210 nan 0.000 0.463 976 N N 4.499 123.034 118.700 -0.275 0.000 2.430 976 N HA 0.121 4.861 4.740 -0.000 0.000 0.265 976 N C 0.143 175.541 175.510 -0.187 0.000 1.100 976 N CA -0.225 52.711 53.050 -0.191 0.000 0.961 976 N CB 0.919 39.315 38.487 -0.151 0.000 1.075 976 N HN 0.563 nan 8.380 nan 0.000 0.478 977 S N 1.044 116.662 115.700 -0.138 0.000 3.527 977 S HA -0.152 4.318 4.470 -0.000 0.000 0.409 977 S C 0.154 174.676 174.600 -0.131 0.000 0.900 977 S CA -0.477 57.656 58.200 -0.112 0.000 1.320 977 S CB -0.975 62.170 63.200 -0.092 0.000 0.915 977 S HN 0.401 nan 8.310 nan 0.000 0.575 978 V N 3.962 123.798 119.914 -0.129 0.000 2.953 978 V HA 0.067 4.187 4.120 -0.000 0.000 0.304 978 V C 0.978 177.033 176.094 -0.065 0.000 1.138 978 V CA 0.598 62.828 62.300 -0.116 0.000 1.266 978 V CB 0.463 32.242 31.823 -0.074 0.000 0.923 978 V HN 0.645 nan 8.190 nan 0.000 0.505 979 E N 1.818 121.997 120.200 -0.036 0.000 2.263 979 E HA 0.296 4.646 4.350 -0.000 0.000 0.264 979 E C 1.087 177.724 176.600 0.062 0.000 0.923 979 E CA 0.133 56.535 56.400 0.005 0.000 0.802 979 E CB 1.608 31.313 29.700 0.009 0.000 1.228 979 E HN 0.838 nan 8.360 nan 0.000 0.417 980 T N -1.594 112.997 114.554 0.061 0.000 2.759 980 T HA -0.236 4.114 4.350 -0.000 0.000 0.269 980 T C 1.264 176.115 174.700 0.251 0.000 1.042 980 T CA 1.763 63.920 62.100 0.096 0.000 1.140 980 T CB -0.275 68.612 68.868 0.032 0.000 0.864 980 T HN 0.647 nan 8.240 nan 0.000 0.455 981 E N 1.083 121.412 120.200 0.216 0.000 2.516 981 E HA -0.062 4.288 4.350 -0.000 0.000 0.199 981 E C 0.676 177.372 176.600 0.160 0.000 1.069 981 E CA 0.615 57.165 56.400 0.249 0.000 0.876 981 E CB -0.227 29.558 29.700 0.142 0.000 0.843 981 E HN 0.403 nan 8.360 nan 0.000 0.530 982 D N 1.171 121.700 120.400 0.216 0.000 2.339 982 D HA 0.050 4.690 4.640 -0.000 0.000 0.217 982 D C 0.115 176.559 176.300 0.241 0.000 1.050 982 D CA -0.126 54.017 54.000 0.237 0.000 0.856 982 D CB -0.257 40.684 40.800 0.236 0.000 0.922 982 D HN 0.349 nan 8.370 nan 0.000 0.518 983 F N 0.436 120.468 119.950 0.137 0.000 2.529 983 F HA 0.488 5.015 4.527 -0.000 0.000 0.365 983 F C 0.925 176.783 175.800 0.096 0.000 1.102 983 F CA -0.239 57.833 58.000 0.120 0.000 1.271 983 F CB 0.682 39.713 39.000 0.052 0.000 1.120 983 F HN -0.020 nan 8.300 nan 0.000 0.579 984 G N 1.973 110.825 108.800 0.086 0.000 2.351 984 G HA2 0.372 4.332 3.960 -0.000 0.000 0.279 984 G HA3 0.372 4.332 3.960 -0.000 0.000 0.279 984 G C -2.146 172.720 174.900 -0.056 0.000 1.297 984 G CA -0.484 44.554 45.100 -0.104 0.000 0.886 984 G HN 0.808 nan 8.290 nan 0.000 0.493 985 V N 0.453 120.238 119.914 -0.215 0.000 2.555 985 V HA 0.677 4.797 4.120 -0.000 0.000 0.302 985 V C -1.207 174.600 176.094 -0.479 0.000 1.038 985 V CA -0.664 61.468 62.300 -0.280 0.000 0.887 985 V CB 1.361 32.965 31.823 -0.365 0.000 0.991 985 V HN 0.608 nan 8.190 nan 0.000 0.434 986 Y N 4.054 124.191 120.300 -0.273 0.000 2.352 986 Y HA 0.765 5.315 4.550 -0.000 0.000 0.339 986 Y C -0.430 175.421 175.900 -0.081 0.000 0.992 986 Y CA -0.819 57.278 58.100 -0.005 0.000 1.100 986 Y CB 1.636 40.179 38.460 0.139 0.000 1.192 986 Y HN 0.506 nan 8.280 nan 0.000 0.458 987 F N 1.463 121.666 119.950 0.422 0.000 2.577 987 F HA 0.674 5.201 4.527 -0.000 0.000 0.318 987 F C -0.260 175.680 175.800 0.233 0.000 1.065 987 F CA -1.489 56.691 58.000 0.300 0.000 0.929 987 F CB 1.206 40.331 39.000 0.208 0.000 1.237 987 F HN 0.520 nan 8.300 nan 0.000 0.468 988 c N 1.027 119.664 118.600 0.063 0.000 2.454 988 c HA 0.872 5.442 4.570 -0.000 0.000 0.336 988 c C -0.758 173.197 174.090 -0.225 0.000 1.189 988 c CA -0.583 55.444 56.329 -0.503 0.000 1.877 988 c CB 1.508 43.301 42.510 -1.196 0.000 2.348 988 c HN 0.893 nan 8.230 nan 0.000 0.508 989 Q N 1.710 121.309 119.800 -0.336 0.000 2.315 989 Q HA 0.484 4.824 4.340 -0.000 0.000 0.273 989 Q C -1.593 174.122 176.000 -0.475 0.000 1.053 989 Q CA -0.031 55.492 55.803 -0.467 0.000 0.817 989 Q CB 2.419 30.806 28.738 -0.585 0.000 1.326 989 Q HN 0.994 nan 8.270 nan 0.000 0.423 990 Q N 0.759 120.261 119.800 -0.497 0.000 2.245 990 Q HA 0.546 4.886 4.340 -0.000 0.000 0.256 990 Q C -0.333 175.424 176.000 -0.404 0.000 0.942 990 Q CA -0.328 55.207 55.803 -0.446 0.000 0.896 990 Q CB 1.832 30.346 28.738 -0.373 0.000 1.272 990 Q HN 0.562 nan 8.270 nan 0.000 0.442 991 S N 0.290 115.789 115.700 -0.335 0.000 2.730 991 S HA 0.291 4.761 4.470 -0.000 0.000 0.244 991 S C 1.201 175.586 174.600 -0.357 0.000 1.022 991 S CA -0.129 57.849 58.200 -0.370 0.000 1.014 991 S CB 0.246 63.331 63.200 -0.191 0.000 0.963 991 S HN 0.748 nan 8.310 nan 0.000 0.540 992 G N 1.572 110.220 108.800 -0.254 0.000 2.402 992 G HA2 0.207 4.167 3.960 -0.000 0.000 0.216 992 G HA3 0.207 4.167 3.960 -0.000 0.000 0.216 992 G C 0.508 175.353 174.900 -0.093 0.000 1.162 992 G CA 0.606 45.635 45.100 -0.118 0.000 0.777 992 G HN 0.539 nan 8.290 nan 0.000 0.539 993 S N -2.039 113.557 115.700 -0.173 0.000 2.745 993 S HA 0.662 5.132 4.470 -0.000 0.000 0.306 993 S C -1.518 172.994 174.600 -0.148 0.000 1.137 993 S CA -0.768 57.440 58.200 0.013 0.000 0.900 993 S CB 1.610 64.849 63.200 0.065 0.000 1.176 993 S HN 0.268 nan 8.310 nan 0.000 0.520 994 W N 2.653 123.941 121.300 -0.020 0.000 2.702 994 W HA 0.395 5.055 4.660 -0.000 0.000 0.331 994 W C -2.373 174.138 176.519 -0.013 0.000 1.049 994 W CA -1.507 55.826 57.345 -0.019 0.000 1.230 994 W CB 1.200 30.653 29.460 -0.012 0.000 1.408 994 W HN 0.513 nan 8.180 nan 0.000 0.492 995 P HA 0.274 nan 4.420 nan 0.000 0.274 995 P C -0.378 176.861 177.300 -0.102 0.000 1.231 995 P CA -0.207 62.939 63.100 0.077 0.000 0.790 995 P CB 1.224 32.966 31.700 0.070 0.000 0.951 996 R N 0.541 120.904 120.500 -0.228 0.000 2.594 996 R HA 0.460 4.800 4.340 -0.000 0.000 0.272 996 R C 0.582 176.742 176.300 -0.233 0.000 1.074 996 R CA 0.364 56.247 56.100 -0.362 0.000 1.105 996 R CB 0.101 30.130 30.300 -0.452 0.000 1.008 996 R HN 0.641 nan 8.270 nan 0.000 0.472 997 T N -1.188 113.179 114.554 -0.312 0.000 2.906 997 T HA 0.706 5.056 4.350 -0.000 0.000 0.295 997 T C -0.797 173.724 174.700 -0.298 0.000 1.061 997 T CA -0.807 61.208 62.100 -0.142 0.000 1.000 997 T CB 1.027 69.854 68.868 -0.068 0.000 1.103 997 T HN 0.197 nan 8.240 nan 0.000 0.486 998 F N 0.025 119.907 119.950 -0.112 0.000 2.561 998 F HA 0.742 5.269 4.527 -0.000 0.000 0.321 998 F C 1.065 176.843 175.800 -0.038 0.000 1.065 998 F CA -0.820 57.121 58.000 -0.099 0.000 0.934 998 F CB 1.678 40.603 39.000 -0.124 0.000 1.215 998 F HN 1.022 nan 8.300 nan 0.000 0.471 999 G N -0.075 108.834 108.800 0.182 0.000 2.599 999 G HA2 0.392 4.352 3.960 -0.000 0.000 0.264 999 G HA3 0.392 4.352 3.960 -0.000 0.000 0.264 999 G C 0.963 175.994 174.900 0.218 0.000 1.200 999 G CA -0.242 44.938 45.100 0.134 0.000 0.896 999 G HN 0.947 nan 8.290 nan 0.000 0.536 1000 G N -1.154 107.735 108.800 0.149 0.000 2.509 1000 G HA2 0.434 4.394 3.960 -0.000 0.000 0.218 1000 G HA3 0.434 4.394 3.960 -0.000 0.000 0.218 1000 G C 1.055 176.033 174.900 0.130 0.000 1.124 1000 G CA 1.004 46.188 45.100 0.141 0.000 0.776 1000 G HN 2.016 nan 8.290 nan 0.000 0.547 1001 G N -1.920 106.931 108.800 0.086 0.000 2.705 1001 G HA2 0.111 4.071 3.960 -0.000 0.000 0.686 1001 G HA3 0.111 4.071 3.960 -0.000 0.000 0.686 1001 G C -0.524 174.307 174.900 -0.116 0.000 1.285 1001 G CA -0.326 44.654 45.100 -0.200 0.000 0.800 1001 G HN 0.641 nan 8.290 nan 0.000 0.611 1002 T N 1.869 116.365 114.554 -0.096 0.000 2.809 1002 T HA 0.505 4.855 4.350 -0.000 0.000 0.284 1002 T C 0.272 174.994 174.700 0.036 0.000 0.992 1002 T CA -0.570 61.541 62.100 0.017 0.000 0.957 1002 T CB 1.545 70.470 68.868 0.094 0.000 0.942 1002 T HN 0.704 nan 8.240 nan 0.000 0.439 1003 K N 3.522 123.939 120.400 0.028 0.000 2.276 1003 K HA 0.438 4.758 4.320 -0.000 0.000 0.285 1003 K C -0.812 175.867 176.600 0.132 0.000 1.062 1003 K CA -0.716 55.612 56.287 0.068 0.000 0.918 1003 K CB 0.419 32.947 32.500 0.047 0.000 1.055 1003 K HN 0.329 nan 8.250 nan 0.000 0.477 1004 L N 5.052 126.403 121.223 0.213 0.000 2.282 1004 L HA 0.338 4.678 4.340 -0.000 0.000 0.288 1004 L C -1.192 175.824 176.870 0.243 0.000 1.033 1004 L CA -0.035 54.936 54.840 0.219 0.000 0.807 1004 L CB 1.169 43.401 42.059 0.289 0.000 1.209 1004 L HN 0.757 nan 8.230 nan 0.000 0.423 1005 D N 4.595 125.117 120.400 0.204 0.000 2.342 1005 D HA 0.453 5.093 4.640 -0.000 0.000 0.243 1005 D C -0.763 175.643 176.300 0.176 0.000 1.019 1005 D CA -0.593 53.543 54.000 0.227 0.000 0.864 1005 D CB 1.320 42.280 40.800 0.265 0.000 1.315 1005 D HN 0.230 nan 8.370 nan 0.000 0.468 1006 I N 1.220 121.865 120.570 0.125 0.000 2.395 1006 I HA 0.222 4.392 4.170 -0.000 0.000 0.289 1006 I C 0.557 176.664 176.117 -0.017 0.000 1.023 1006 I CA -0.672 60.652 61.300 0.039 0.000 1.350 1006 I CB 0.764 38.749 38.000 -0.026 0.000 1.409 1006 I HN 0.574 nan 8.210 nan 0.000 0.507 1007 K N 6.759 127.149 120.400 -0.017 0.000 2.249 1007 K HA 0.365 4.685 4.320 -0.000 0.000 0.280 1007 K C -0.169 176.280 176.600 -0.252 0.000 1.033 1007 K CA -0.363 55.895 56.287 -0.048 0.000 0.946 1007 K CB 1.181 33.708 32.500 0.046 0.000 1.005 1007 K HN 0.659 nan 8.250 nan 0.000 0.469 1008 R N 2.451 122.618 120.500 -0.556 0.000 2.817 1008 R HA 0.545 4.885 4.340 -0.000 0.000 0.268 1008 R C -1.352 174.782 176.300 -0.277 0.000 1.027 1008 R CA -0.732 55.079 56.100 -0.481 0.000 0.928 1008 R CB 1.472 31.362 30.300 -0.684 0.000 1.228 1008 R HN 0.726 nan 8.270 nan 0.000 0.469 1009 A N 1.549 124.305 122.820 -0.108 0.000 2.407 1009 A HA 0.208 4.528 4.320 -0.000 0.000 0.248 1009 A C -0.564 177.120 177.584 0.167 0.000 1.082 1009 A CA -0.189 51.873 52.037 0.041 0.000 0.785 1009 A CB 0.087 19.105 19.000 0.029 0.000 1.020 1009 A HN 0.692 nan 8.150 nan 0.000 0.489 1010 D N 0.238 120.787 120.400 0.248 0.000 2.449 1010 D HA 0.443 5.083 4.640 -0.000 0.000 0.236 1010 D C 0.099 176.563 176.300 0.273 0.000 1.149 1010 D CA 1.688 55.889 54.000 0.334 0.000 0.878 1010 D CB 0.824 41.766 40.800 0.236 0.000 1.198 1010 D HN 0.824 nan 8.370 nan 0.000 0.446 1011 A N 0.797 123.822 122.820 0.342 0.000 2.491 1011 A HA 0.641 4.961 4.320 -0.000 0.000 0.293 1011 A C -0.520 177.187 177.584 0.206 0.000 1.047 1011 A CA -0.564 51.615 52.037 0.236 0.000 0.735 1011 A CB 1.141 20.254 19.000 0.188 0.000 1.281 1011 A HN 0.555 nan 8.150 nan 0.000 0.398 1012 A N 3.687 126.584 122.820 0.128 0.000 2.386 1012 A HA 0.734 5.054 4.320 -0.000 0.000 0.248 1012 A C -2.099 175.478 177.584 -0.010 0.000 1.082 1012 A CA -1.051 50.991 52.037 0.009 0.000 0.789 1012 A CB -0.313 18.713 19.000 0.044 0.000 1.025 1012 A HN 0.619 nan 8.150 nan 0.000 0.490 1013 P HA 0.236 nan 4.420 nan 0.000 0.276 1013 P C -0.620 176.687 177.300 0.012 0.000 1.244 1013 P CA -0.093 63.000 63.100 -0.011 0.000 0.801 1013 P CB 0.820 32.358 31.700 -0.271 0.000 1.006 1014 T N 1.470 116.067 114.554 0.072 0.000 2.738 1014 T HA 0.302 4.652 4.350 -0.000 0.000 0.298 1014 T C 0.116 174.854 174.700 0.064 0.000 0.962 1014 T CA -0.268 61.866 62.100 0.057 0.000 0.972 1014 T CB 0.136 69.047 68.868 0.071 0.000 0.928 1014 T HN 0.090 nan 8.240 nan 0.000 0.474 1015 V N 3.571 123.499 119.914 0.024 0.000 2.472 1015 V HA 0.627 4.747 4.120 -0.000 0.000 0.290 1015 V C 0.112 176.216 176.094 0.017 0.000 1.037 1015 V CA -0.655 61.654 62.300 0.016 0.000 0.908 1015 V CB 1.731 33.521 31.823 -0.055 0.000 0.985 1015 V HN 0.908 nan 8.190 nan 0.000 0.454 1016 S N 4.622 120.354 115.700 0.054 0.000 2.547 1016 S HA 0.685 5.155 4.470 -0.000 0.000 0.281 1016 S C -0.690 173.812 174.600 -0.164 0.000 1.118 1016 S CA -0.415 57.750 58.200 -0.058 0.000 0.947 1016 S CB 1.984 65.239 63.200 0.091 0.000 1.053 1016 S HN 0.700 nan 8.310 nan 0.000 0.482 1017 I N 2.370 122.714 120.570 -0.378 0.000 2.603 1017 I HA 0.708 4.878 4.170 -0.000 0.000 0.300 1017 I C -1.906 173.869 176.117 -0.570 0.000 1.017 1017 I CA -1.131 60.040 61.300 -0.214 0.000 1.098 1017 I CB 1.117 39.148 38.000 0.051 0.000 1.279 1017 I HN 0.596 nan 8.210 nan 0.000 0.437 1018 F N 6.826 126.836 119.950 0.101 0.000 2.557 1018 F HA 0.517 5.044 4.527 -0.000 0.000 0.316 1018 F C -2.268 173.466 175.800 -0.110 0.000 1.141 1018 F CA -1.865 56.113 58.000 -0.037 0.000 0.922 1018 F CB 1.702 40.670 39.000 -0.055 0.000 1.194 1018 F HN 0.247 nan 8.300 nan 0.000 0.443 1019 P HA 0.214 nan 4.420 nan 0.000 0.276 1019 P C -2.674 174.487 177.300 -0.231 0.000 1.252 1019 P CA -1.507 61.300 63.100 -0.487 0.000 0.802 1019 P CB 0.371 31.459 31.700 -1.018 0.000 1.035 1020 P HA -0.000 nan 4.420 nan 0.000 0.269 1020 P C 0.191 177.365 177.300 -0.211 0.000 1.215 1020 P CA 0.198 63.116 63.100 -0.303 0.000 0.780 1020 P CB 0.244 31.631 31.700 -0.521 0.000 0.898 1021 S N 0.703 116.313 115.700 -0.150 0.000 2.603 1021 S HA 0.120 4.590 4.470 -0.000 0.000 0.268 1021 S C 1.429 175.975 174.600 -0.090 0.000 1.317 1021 S CA -0.338 57.802 58.200 -0.100 0.000 1.012 1021 S CB 0.274 63.427 63.200 -0.079 0.000 0.926 1021 S HN 0.398 nan 8.310 nan 0.000 0.539 1022 S N 1.611 117.276 115.700 -0.059 0.000 2.370 1022 S HA -0.136 4.334 4.470 -0.000 0.000 0.226 1022 S C 2.083 176.658 174.600 -0.041 0.000 1.033 1022 S CA 1.406 59.582 58.200 -0.041 0.000 1.011 1022 S CB -0.536 62.649 63.200 -0.025 0.000 0.852 1022 S HN 0.899 nan 8.310 nan 0.000 0.457 1023 E N 1.708 121.883 120.200 -0.043 0.000 2.085 1023 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 1023 E C 2.111 178.682 176.600 -0.048 0.000 0.994 1023 E CA 1.155 57.532 56.400 -0.039 0.000 0.801 1023 E CB -0.553 29.125 29.700 -0.037 0.000 0.743 1023 E HN 0.664 nan 8.360 nan 0.000 0.453 1024 Q N 0.862 120.622 119.800 -0.067 0.000 2.119 1024 Q HA -0.074 4.266 4.340 -0.000 0.000 0.201 1024 Q C 2.520 178.474 176.000 -0.077 0.000 0.972 1024 Q CA 0.735 56.492 55.803 -0.078 0.000 0.847 1024 Q CB -0.019 28.655 28.738 -0.107 0.000 0.903 1024 Q HN 0.300 nan 8.270 nan 0.000 0.433 1025 L N 0.073 121.247 121.223 -0.083 0.000 2.046 1025 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 1025 L C 2.456 179.310 176.870 -0.028 0.000 1.077 1025 L CA 1.616 56.419 54.840 -0.060 0.000 0.747 1025 L CB -0.592 41.440 42.059 -0.044 0.000 0.896 1025 L HN 0.284 nan 8.230 nan 0.000 0.432 1026 T N -1.569 112.970 114.554 -0.025 0.000 2.759 1026 T HA -0.210 4.140 4.350 -0.000 0.000 0.269 1026 T C 2.067 176.757 174.700 -0.016 0.000 1.042 1026 T CA 1.710 63.801 62.100 -0.015 0.000 1.140 1026 T CB -0.175 68.684 68.868 -0.015 0.000 0.864 1026 T HN 0.270 nan 8.240 nan 0.000 0.455 1027 S N -0.425 115.260 115.700 -0.025 0.000 2.481 1027 S HA 0.159 4.629 4.470 -0.000 0.000 0.231 1027 S C 1.704 176.292 174.600 -0.021 0.000 0.996 1027 S CA 1.245 59.431 58.200 -0.023 0.000 0.942 1027 S CB -0.455 62.727 63.200 -0.031 0.000 0.768 1027 S HN 0.800 nan 8.310 nan 0.000 0.520 1028 G N -0.878 107.910 108.800 -0.021 0.000 2.168 1028 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.197 1028 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.197 1028 G C 0.258 175.146 174.900 -0.020 0.000 0.997 1028 G CA -0.107 44.986 45.100 -0.013 0.000 0.658 1028 G HN 0.965 nan 8.290 nan 0.000 0.513 1029 G N -1.075 107.699 108.800 -0.043 0.000 3.042 1029 G HA2 1.010 4.970 3.960 -0.000 0.000 0.278 1029 G HA3 1.010 4.970 3.960 -0.000 0.000 0.278 1029 G C -0.594 174.235 174.900 -0.118 0.000 1.371 1029 G CA -0.017 45.046 45.100 -0.063 0.000 1.009 1029 G HN 1.778 nan 8.290 nan 0.000 0.523 1030 A N -0.379 122.346 122.820 -0.158 0.000 2.500 1030 A HA 0.682 5.002 4.320 -0.000 0.000 0.288 1030 A C -0.694 176.725 177.584 -0.274 0.000 1.045 1030 A CA -0.359 51.494 52.037 -0.305 0.000 0.830 1030 A CB 1.060 19.782 19.000 -0.462 0.000 1.337 1030 A HN 0.959 nan 8.150 nan 0.000 0.400 1031 S N 0.720 116.256 115.700 -0.273 0.000 2.500 1031 S HA 0.684 5.154 4.470 -0.000 0.000 0.301 1031 S C -0.408 174.057 174.600 -0.226 0.000 1.092 1031 S CA -0.553 57.510 58.200 -0.228 0.000 1.030 1031 S CB 1.725 64.823 63.200 -0.170 0.000 1.031 1031 S HN 0.809 nan 8.310 nan 0.000 0.483 1032 V N 3.563 123.341 119.914 -0.226 0.000 2.398 1032 V HA 0.526 4.646 4.120 -0.000 0.000 0.286 1032 V C -0.278 175.810 176.094 -0.010 0.000 1.026 1032 V CA -0.589 61.675 62.300 -0.060 0.000 0.868 1032 V CB 1.542 33.384 31.823 0.032 0.000 0.982 1032 V HN 0.675 nan 8.190 nan 0.000 0.443 1033 V N 3.560 123.567 119.914 0.156 0.000 2.667 1033 V HA 0.538 4.658 4.120 -0.000 0.000 0.308 1033 V C -0.331 175.911 176.094 0.247 0.000 1.048 1033 V CA -0.498 61.864 62.300 0.104 0.000 0.928 1033 V CB 1.947 33.656 31.823 -0.190 0.000 1.004 1033 V HN 0.992 nan 8.190 nan 0.000 0.444 1034 c N 5.236 123.903 118.600 0.112 0.000 2.446 1034 c HA 0.715 5.285 4.570 -0.000 0.000 0.329 1034 c C -1.070 172.967 174.090 -0.089 0.000 1.166 1034 c CA -0.668 55.679 56.329 0.029 0.000 1.341 1034 c CB 0.047 42.512 42.510 -0.075 0.000 1.970 1034 c HN 0.672 nan 8.230 nan 0.000 0.452 1035 F N 5.776 125.848 119.950 0.203 0.000 2.436 1035 F HA 0.693 5.220 4.527 -0.000 0.000 0.340 1035 F C -0.079 175.764 175.800 0.072 0.000 1.113 1035 F CA -0.941 57.143 58.000 0.139 0.000 1.022 1035 F CB 1.462 40.581 39.000 0.197 0.000 1.128 1035 F HN 0.257 nan 8.300 nan 0.000 0.466 1036 L N 4.913 126.290 121.223 0.257 0.000 2.384 1036 L HA 0.405 4.745 4.340 -0.000 0.000 0.261 1036 L C -0.596 176.472 176.870 0.331 0.000 1.024 1036 L CA -0.459 54.463 54.840 0.136 0.000 0.899 1036 L CB 0.327 42.329 42.059 -0.095 0.000 1.243 1036 L HN 0.416 nan 8.230 nan 0.000 0.449 1037 N N 2.660 121.525 118.700 0.276 0.000 2.466 1037 N HA 0.391 5.131 4.740 -0.000 0.000 0.294 1037 N C -0.182 175.480 175.510 0.254 0.000 1.129 1037 N CA -0.596 52.607 53.050 0.254 0.000 0.931 1037 N CB 1.289 39.845 38.487 0.116 0.000 1.193 1037 N HN 0.368 nan 8.380 nan 0.000 0.500 1038 N N 0.457 119.244 118.700 0.145 0.000 2.696 1038 N HA -0.199 4.541 4.740 -0.000 0.000 0.256 1038 N C -1.043 174.559 175.510 0.153 0.000 1.031 1038 N CA 0.717 53.807 53.050 0.066 0.000 0.730 1038 N CB -1.340 37.174 38.487 0.046 0.000 0.894 1038 N HN 0.462 nan 8.380 nan 0.000 0.544 1039 F N -1.155 118.855 119.950 0.101 0.000 2.639 1039 F HA 0.857 5.384 4.527 -0.000 0.000 0.339 1039 F C -0.518 175.465 175.800 0.304 0.000 1.071 1039 F CA -1.339 56.708 58.000 0.078 0.000 0.994 1039 F CB 1.243 40.146 39.000 -0.162 0.000 1.341 1039 F HN 0.023 nan 8.300 nan 0.000 0.498 1040 Y N 1.155 121.679 120.300 0.374 0.000 2.465 1040 Y HA 0.410 4.960 4.550 -0.000 0.000 0.323 1040 Y C -3.006 173.198 175.900 0.506 0.000 1.191 1040 Y CA -1.998 56.336 58.100 0.391 0.000 1.082 1040 Y CB 2.093 40.687 38.460 0.222 0.000 1.334 1040 Y HN 0.562 nan 8.280 nan 0.000 0.449 1041 P HA 0.058 nan 4.420 nan 0.000 0.274 1041 P C -0.031 177.231 177.300 -0.063 0.000 1.260 1041 P CA -0.037 62.605 63.100 -0.762 0.000 0.793 1041 P CB 1.257 32.602 31.700 -0.592 0.000 1.048 1042 K N -0.158 119.984 120.400 -0.430 0.000 2.147 1042 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 1042 K C -0.093 176.570 176.600 0.105 0.000 1.049 1042 K CA 1.039 57.058 56.287 -0.446 0.000 0.936 1042 K CB -0.463 31.268 32.500 -1.281 0.000 0.722 1042 K HN 0.419 nan 8.250 nan 0.000 0.446 1043 D N 1.089 121.467 120.400 -0.037 0.000 2.487 1043 D HA 0.055 4.694 4.640 -0.000 0.000 0.243 1043 D C -0.221 176.204 176.300 0.210 0.000 1.154 1043 D CA 0.788 54.798 54.000 0.017 0.000 0.876 1043 D CB 0.611 41.358 40.800 -0.088 0.000 1.161 1043 D HN 0.246 nan 8.370 nan 0.000 0.478 1044 I N 1.695 122.418 120.570 0.254 0.000 2.785 1044 I HA 0.181 4.351 4.170 -0.000 0.000 0.293 1044 I C -1.703 174.523 176.117 0.181 0.000 1.446 1044 I CA -0.726 60.699 61.300 0.210 0.000 1.028 1044 I CB 1.995 40.047 38.000 0.087 0.000 1.349 1044 I HN 0.123 nan 8.210 nan 0.000 0.438 1045 N N 5.941 124.686 118.700 0.074 0.000 2.372 1045 N HA 0.554 5.294 4.740 -0.000 0.000 0.291 1045 N C -1.796 173.705 175.510 -0.015 0.000 1.024 1045 N CA -0.230 52.853 53.050 0.054 0.000 0.873 1045 N CB 2.275 40.779 38.487 0.028 0.000 1.206 1045 N HN 0.330 nan 8.380 nan 0.000 0.486 1046 V N 3.314 123.218 119.914 -0.017 0.000 2.448 1046 V HA 0.424 4.544 4.120 -0.000 0.000 0.295 1046 V C 0.060 176.097 176.094 -0.095 0.000 1.025 1046 V CA -0.830 61.401 62.300 -0.116 0.000 0.859 1046 V CB 1.675 33.408 31.823 -0.149 0.000 0.988 1046 V HN 0.565 nan 8.190 nan 0.000 0.431 1047 K N 3.627 123.923 120.400 -0.174 0.000 2.345 1047 K HA 0.479 4.799 4.320 -0.000 0.000 0.255 1047 K C -1.781 174.704 176.600 -0.191 0.000 0.934 1047 K CA -0.572 55.659 56.287 -0.094 0.000 0.801 1047 K CB 1.560 34.025 32.500 -0.059 0.000 1.137 1047 K HN 0.619 nan 8.250 nan 0.000 0.424 1048 W N 3.203 124.487 121.300 -0.026 0.000 2.496 1048 W HA 0.415 5.075 4.660 -0.000 0.000 0.327 1048 W C -0.307 176.179 176.519 -0.055 0.000 1.086 1048 W CA -0.479 56.849 57.345 -0.029 0.000 1.222 1048 W CB 1.555 31.012 29.460 -0.005 0.000 1.304 1048 W HN 0.325 nan 8.180 nan 0.000 0.547 1049 K N 3.544 124.047 120.400 0.171 0.000 2.468 1049 K HA 0.580 4.900 4.320 -0.000 0.000 0.252 1049 K C -1.168 175.384 176.600 -0.079 0.000 0.932 1049 K CA -0.773 55.523 56.287 0.016 0.000 0.794 1049 K CB 2.243 34.712 32.500 -0.051 0.000 1.241 1049 K HN 0.333 nan 8.250 nan 0.000 0.428 1050 I N 2.655 123.110 120.570 -0.192 0.000 2.382 1050 I HA 0.135 4.305 4.170 -0.000 0.000 0.286 1050 I C -0.575 175.302 176.117 -0.400 0.000 1.002 1050 I CA -0.474 60.569 61.300 -0.429 0.000 1.135 1050 I CB 1.627 39.359 38.000 -0.446 0.000 1.288 1050 I HN 0.682 nan 8.210 nan 0.000 0.448 1051 D N 5.476 125.645 120.400 -0.385 0.000 2.708 1051 D HA -0.200 4.440 4.640 -0.000 0.000 0.236 1051 D C 1.178 177.379 176.300 -0.165 0.000 1.146 1051 D CA 1.747 55.610 54.000 -0.228 0.000 0.662 1051 D CB -0.796 39.915 40.800 -0.147 0.000 1.059 1051 D HN 1.140 nan 8.370 nan 0.000 0.428 1052 G N -1.583 107.122 108.800 -0.157 0.000 2.179 1052 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.260 1052 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.260 1052 G C 0.386 175.228 174.900 -0.098 0.000 0.977 1052 G CA 0.522 45.557 45.100 -0.109 0.000 0.641 1052 G HN 0.595 nan 8.290 nan 0.000 0.533 1053 S N 0.399 116.024 115.700 -0.126 0.000 2.462 1053 S HA 0.504 4.974 4.470 -0.000 0.000 0.294 1053 S C 0.076 174.632 174.600 -0.074 0.000 1.144 1053 S CA -0.507 57.633 58.200 -0.101 0.000 1.088 1053 S CB 2.059 65.180 63.200 -0.131 0.000 1.009 1053 S HN 0.493 nan 8.310 nan 0.000 0.484 1054 E N 1.577 121.754 120.200 -0.039 0.000 2.384 1054 E HA 0.120 4.470 4.350 -0.000 0.000 0.266 1054 E C -0.144 176.460 176.600 0.007 0.000 1.012 1054 E CA -0.267 56.131 56.400 -0.002 0.000 0.901 1054 E CB 0.457 30.159 29.700 0.004 0.000 0.967 1054 E HN 0.315 nan 8.360 nan 0.000 0.435 1055 R N 3.468 123.999 120.500 0.052 0.000 2.412 1055 R HA 0.136 4.476 4.340 -0.000 0.000 0.304 1055 R C -0.172 176.175 176.300 0.078 0.000 1.066 1055 R CA -0.027 56.099 56.100 0.044 0.000 0.923 1055 R CB 0.624 30.943 30.300 0.031 0.000 1.156 1055 R HN 0.650 nan 8.270 nan 0.000 0.513 1056 Q N 1.521 121.352 119.800 0.052 0.000 2.297 1056 Q HA 0.117 4.457 4.340 -0.000 0.000 0.203 1056 Q C -0.060 175.964 176.000 0.041 0.000 0.931 1056 Q CA 0.548 56.388 55.803 0.063 0.000 0.885 1056 Q CB 0.265 29.031 28.738 0.048 0.000 0.991 1056 Q HN 0.627 nan 8.270 nan 0.000 0.498 1057 N N 0.039 118.749 118.700 0.017 0.000 2.529 1057 N HA 0.217 4.957 4.740 -0.000 0.000 0.278 1057 N C 0.602 176.096 175.510 -0.026 0.000 1.146 1057 N CA 0.717 53.769 53.050 0.002 0.000 0.980 1057 N CB 1.226 39.715 38.487 0.002 0.000 1.124 1057 N HN 0.248 nan 8.380 nan 0.000 0.458 1058 G N -0.431 108.351 108.800 -0.030 0.000 2.132 1058 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.234 1058 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.234 1058 G C -0.608 174.230 174.900 -0.104 0.000 0.989 1058 G CA 0.108 45.170 45.100 -0.062 0.000 0.676 1058 G HN 0.566 nan 8.290 nan 0.000 0.522 1059 V N 1.411 121.285 119.914 -0.065 0.000 2.427 1059 V HA 0.674 4.794 4.120 -0.000 0.000 0.286 1059 V C 0.579 176.673 176.094 0.001 0.000 1.034 1059 V CA -0.623 61.638 62.300 -0.065 0.000 0.893 1059 V CB 1.717 33.559 31.823 0.031 0.000 0.982 1059 V HN 0.300 nan 8.190 nan 0.000 0.452 1060 L N 5.388 126.608 121.223 -0.006 0.000 2.325 1060 L HA 0.603 4.943 4.340 -0.000 0.000 0.281 1060 L C -0.405 176.489 176.870 0.039 0.000 1.004 1060 L CA -0.454 54.401 54.840 0.025 0.000 0.823 1060 L CB 1.520 43.582 42.059 0.005 0.000 1.236 1060 L HN 0.578 nan 8.230 nan 0.000 0.415 1061 N N 1.567 120.300 118.700 0.056 0.000 2.335 1061 N HA 0.587 5.327 4.740 -0.000 0.000 0.304 1061 N C -1.073 174.449 175.510 0.019 0.000 1.135 1061 N CA -0.425 52.606 53.050 -0.032 0.000 0.817 1061 N CB 2.392 40.826 38.487 -0.089 0.000 1.294 1061 N HN 0.448 nan 8.380 nan 0.000 0.497 1062 S N 0.476 116.112 115.700 -0.106 0.000 2.562 1062 S HA 0.469 4.939 4.470 -0.000 0.000 0.274 1062 S C -1.875 172.758 174.600 0.055 0.000 1.160 1062 S CA -0.735 57.532 58.200 0.113 0.000 0.933 1062 S CB 0.637 63.914 63.200 0.129 0.000 1.100 1062 S HN 0.408 nan 8.310 nan 0.000 0.468 1063 W N 3.371 124.764 121.300 0.155 0.000 2.551 1063 W HA 0.379 5.039 4.660 -0.000 0.000 0.330 1063 W C 0.680 177.294 176.519 0.157 0.000 1.063 1063 W CA -0.703 56.747 57.345 0.175 0.000 1.222 1063 W CB 1.873 31.426 29.460 0.155 0.000 1.349 1063 W HN 0.790 nan 8.180 nan 0.000 0.536 1064 T N -1.001 113.763 114.554 0.352 0.000 2.849 1064 T HA 0.152 4.502 4.350 -0.000 0.000 0.284 1064 T C 0.103 174.954 174.700 0.251 0.000 1.004 1064 T CA -0.660 61.578 62.100 0.230 0.000 1.021 1064 T CB 1.321 70.263 68.868 0.122 0.000 1.013 1064 T HN 0.151 nan 8.240 nan 0.000 0.527 1065 D N 0.521 121.020 120.400 0.165 0.000 2.363 1065 D HA 0.112 4.752 4.640 -0.000 0.000 0.240 1065 D C 0.360 176.626 176.300 -0.058 0.000 1.236 1065 D CA -0.170 53.913 54.000 0.138 0.000 0.927 1065 D CB 0.369 41.260 40.800 0.152 0.000 1.150 1065 D HN 0.710 nan 8.370 nan 0.000 0.458 1066 Q N 0.729 120.386 119.800 -0.240 0.000 2.311 1066 Q HA 0.006 4.346 4.340 -0.000 0.000 0.272 1066 Q C -0.697 174.876 176.000 -0.711 0.000 1.012 1066 Q CA -0.249 55.124 55.803 -0.717 0.000 0.891 1066 Q CB 0.586 28.888 28.738 -0.726 0.000 1.201 1066 Q HN 0.245 nan 8.270 nan 0.000 0.391 1067 D N 1.130 121.176 120.400 -0.590 0.000 2.455 1067 D HA -0.038 4.602 4.640 -0.000 0.000 0.241 1067 D C 0.712 176.672 176.300 -0.566 0.000 1.138 1067 D CA 0.578 54.315 54.000 -0.439 0.000 0.877 1067 D CB 0.930 41.556 40.800 -0.291 0.000 1.187 1067 D HN 0.604 nan 8.370 nan 0.000 0.451 1068 S N 2.754 118.209 115.700 -0.408 0.000 2.461 1068 S HA -0.054 4.415 4.470 -0.000 0.000 0.228 1068 S C 1.360 175.899 174.600 -0.102 0.000 1.005 1068 S CA 0.480 58.542 58.200 -0.231 0.000 0.942 1068 S CB 0.050 63.347 63.200 0.161 0.000 0.776 1068 S HN 0.440 nan 8.310 nan 0.000 0.514 1069 K N 1.543 121.873 120.400 -0.117 0.000 2.063 1069 K HA 0.033 4.353 4.320 -0.000 0.000 0.204 1069 K C 1.191 177.730 176.600 -0.102 0.000 1.039 1069 K CA 1.392 57.632 56.287 -0.077 0.000 0.957 1069 K CB -0.145 32.319 32.500 -0.060 0.000 0.764 1069 K HN 0.560 nan 8.250 nan 0.000 0.447 1070 D N -1.237 119.080 120.400 -0.138 0.000 2.431 1070 D HA 0.099 4.739 4.640 -0.000 0.000 0.213 1070 D C -0.189 175.988 176.300 -0.205 0.000 1.130 1070 D CA -0.130 53.786 54.000 -0.139 0.000 0.834 1070 D CB 0.727 41.465 40.800 -0.103 0.000 0.985 1070 D HN -0.084 nan 8.370 nan 0.000 0.504 1071 S N -0.882 114.647 115.700 -0.285 0.000 3.380 1071 S HA -0.203 4.266 4.470 -0.000 0.000 0.300 1071 S C 0.661 175.013 174.600 -0.413 0.000 1.255 1071 S CA 1.134 59.103 58.200 -0.385 0.000 0.963 1071 S CB -2.519 60.479 63.200 -0.337 0.000 1.106 1071 S HN 0.849 nan 8.310 nan 0.000 0.629 1072 T N -1.265 113.090 114.554 -0.331 0.000 2.862 1072 T HA 0.710 5.060 4.350 -0.000 0.000 0.276 1072 T C -0.194 174.231 174.700 -0.458 0.000 0.974 1072 T CA -0.478 61.473 62.100 -0.249 0.000 0.966 1072 T CB 0.846 69.640 68.868 -0.123 0.000 1.072 1072 T HN 0.179 nan 8.240 nan 0.000 0.538 1073 Y N -0.878 119.224 120.300 -0.330 0.000 2.587 1073 Y HA 0.661 5.211 4.550 -0.000 0.000 0.337 1073 Y C 0.467 176.010 175.900 -0.595 0.000 1.065 1073 Y CA -0.799 57.043 58.100 -0.431 0.000 1.126 1073 Y CB 2.671 40.817 38.460 -0.523 0.000 1.279 1073 Y HN 0.791 nan 8.280 nan 0.000 0.489 1074 S N 2.147 117.817 115.700 -0.049 0.000 2.564 1074 S HA 0.789 5.259 4.470 -0.000 0.000 0.274 1074 S C -1.255 173.499 174.600 0.257 0.000 1.124 1074 S CA -0.941 57.347 58.200 0.147 0.000 0.869 1074 S CB 1.776 65.030 63.200 0.089 0.000 1.105 1074 S HN 0.612 nan 8.310 nan 0.000 0.472 1075 M N 0.397 120.161 119.600 0.275 0.000 2.470 1075 M HA 0.764 5.243 4.480 -0.000 0.000 0.285 1075 M C -1.172 175.155 176.300 0.045 0.000 1.213 1075 M CA -0.487 54.778 55.300 -0.059 0.000 0.901 1075 M CB 2.134 34.317 32.600 -0.696 0.000 1.718 1075 M HN 0.450 nan 8.290 nan 0.000 0.469 1076 S N 1.414 117.125 115.700 0.018 0.000 2.472 1076 S HA 0.743 5.213 4.470 -0.000 0.000 0.303 1076 S C -1.213 173.371 174.600 -0.028 0.000 1.099 1076 S CA -0.437 57.840 58.200 0.128 0.000 1.077 1076 S CB 1.674 65.043 63.200 0.281 0.000 1.031 1076 S HN 0.824 nan 8.310 nan 0.000 0.487 1077 S N 3.069 118.778 115.700 0.016 0.000 2.605 1077 S HA 0.675 5.145 4.470 -0.000 0.000 0.308 1077 S C -1.114 173.636 174.600 0.250 0.000 1.113 1077 S CA -0.418 57.867 58.200 0.142 0.000 1.049 1077 S CB 1.106 64.440 63.200 0.224 0.000 1.001 1077 S HN 0.764 nan 8.310 nan 0.000 0.480 1078 T N 5.198 119.809 114.554 0.095 0.000 2.809 1078 T HA 0.446 4.796 4.350 -0.000 0.000 0.284 1078 T C -1.042 173.470 174.700 -0.314 0.000 0.992 1078 T CA -0.435 61.616 62.100 -0.082 0.000 0.957 1078 T CB 1.101 69.916 68.868 -0.088 0.000 0.942 1078 T HN 0.530 nan 8.240 nan 0.000 0.439 1079 L N 3.959 124.756 121.223 -0.711 0.000 2.282 1079 L HA 0.664 5.004 4.340 -0.000 0.000 0.288 1079 L C -0.328 176.278 176.870 -0.440 0.000 1.033 1079 L CA 0.247 54.596 54.840 -0.817 0.000 0.807 1079 L CB 1.032 42.186 42.059 -1.508 0.000 1.209 1079 L HN 0.585 nan 8.230 nan 0.000 0.423 1080 T N 6.483 120.872 114.554 -0.274 0.000 2.829 1080 T HA 0.794 5.144 4.350 -0.000 0.000 0.280 1080 T C -0.809 173.821 174.700 -0.116 0.000 0.999 1080 T CA -0.378 61.617 62.100 -0.176 0.000 0.983 1080 T CB 1.361 70.154 68.868 -0.125 0.000 0.968 1080 T HN 0.545 nan 8.240 nan 0.000 0.446 1081 L N -0.348 120.830 121.223 -0.076 0.000 2.502 1081 L HA 0.838 5.178 4.340 -0.000 0.000 0.253 1081 L C 0.302 177.176 176.870 0.007 0.000 1.070 1081 L CA -1.262 53.572 54.840 -0.010 0.000 0.871 1081 L CB 0.036 42.127 42.059 0.054 0.000 1.487 1081 L HN 0.632 nan 8.230 nan 0.000 0.408 1082 T N -2.749 111.829 114.554 0.040 0.000 2.860 1082 T HA 0.238 4.587 4.350 -0.000 0.000 0.299 1082 T C 0.882 175.630 174.700 0.080 0.000 1.045 1082 T CA 0.279 62.404 62.100 0.042 0.000 1.071 1082 T CB 0.767 69.663 68.868 0.046 0.000 0.985 1082 T HN 0.958 nan 8.240 nan 0.000 0.537 1083 K N 0.818 121.255 120.400 0.061 0.000 2.057 1083 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 1083 K C 1.489 178.177 176.600 0.146 0.000 1.049 1083 K CA 1.943 58.290 56.287 0.099 0.000 0.931 1083 K CB -0.389 32.143 32.500 0.053 0.000 0.714 1083 K HN 0.696 nan 8.250 nan 0.000 0.440 1084 D N 0.444 120.900 120.400 0.094 0.000 2.144 1084 D HA -0.152 4.488 4.640 -0.000 0.000 0.199 1084 D C 1.749 178.104 176.300 0.092 0.000 0.984 1084 D CA 1.063 55.109 54.000 0.076 0.000 0.834 1084 D CB 0.101 40.929 40.800 0.046 0.000 0.955 1084 D HN 0.369 nan 8.370 nan 0.000 0.465 1085 E N -0.886 119.391 120.200 0.128 0.000 2.072 1085 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 1085 E C 1.886 178.640 176.600 0.256 0.000 0.985 1085 E CA 0.538 57.042 56.400 0.174 0.000 0.801 1085 E CB -0.106 29.701 29.700 0.177 0.000 0.750 1085 E HN 0.424 nan 8.360 nan 0.000 0.452 1086 Y N 1.566 121.957 120.300 0.151 0.000 2.181 1086 Y HA -0.185 4.365 4.550 -0.000 0.000 0.288 1086 Y C 1.966 177.978 175.900 0.187 0.000 1.146 1086 Y CA 1.720 59.931 58.100 0.186 0.000 1.164 1086 Y CB 0.185 38.660 38.460 0.025 0.000 0.982 1086 Y HN 0.018 nan 8.280 nan 0.000 0.515 1087 E N 0.206 120.439 120.200 0.056 0.000 2.347 1087 E HA -0.122 4.228 4.350 -0.000 0.000 0.196 1087 E C 2.028 178.581 176.600 -0.079 0.000 1.008 1087 E CA 0.691 57.069 56.400 -0.037 0.000 0.852 1087 E CB -0.122 29.612 29.700 0.057 0.000 0.783 1087 E HN 0.550 nan 8.360 nan 0.000 0.505 1088 R N -0.469 119.978 120.500 -0.089 0.000 2.210 1088 R HA 0.045 4.385 4.340 -0.000 0.000 0.203 1088 R C 0.814 176.860 176.300 -0.424 0.000 1.010 1088 R CA 0.502 56.461 56.100 -0.235 0.000 1.008 1088 R CB 0.326 30.462 30.300 -0.273 0.000 0.923 1088 R HN 0.140 nan 8.270 nan 0.000 0.469 1089 H N -1.769 117.282 119.070 -0.033 0.000 2.651 1089 H HA 0.166 4.722 4.556 -0.000 0.000 0.353 1089 H C 0.057 175.343 175.328 -0.069 0.000 1.178 1089 H CA -0.451 55.548 56.048 -0.081 0.000 1.224 1089 H CB 1.961 31.636 29.762 -0.146 0.000 1.702 1089 H HN -0.097 nan 8.280 nan 0.000 0.550 1090 N N -0.525 118.177 118.700 0.002 0.000 2.516 1090 N HA -0.067 4.673 4.740 -0.000 0.000 0.197 1090 N C -0.142 175.337 175.510 -0.051 0.000 1.064 1090 N CA 0.155 53.216 53.050 0.018 0.000 0.866 1090 N CB 0.731 39.218 38.487 0.001 0.000 1.255 1090 N HN 0.312 nan 8.380 nan 0.000 0.447 1091 S N -0.247 115.285 115.700 -0.281 0.000 2.442 1091 S HA 0.404 4.874 4.470 -0.000 0.000 0.297 1091 S C -1.626 172.528 174.600 -0.743 0.000 1.131 1091 S CA -0.461 57.526 58.200 -0.355 0.000 1.092 1091 S CB -0.020 63.044 63.200 -0.227 0.000 0.998 1091 S HN 0.207 nan 8.310 nan 0.000 0.478 1092 Y N 2.570 122.591 120.300 -0.464 0.000 2.331 1092 Y HA 0.440 4.990 4.550 -0.000 0.000 0.334 1092 Y C 0.510 176.236 175.900 -0.290 0.000 0.960 1092 Y CA -0.656 57.210 58.100 -0.390 0.000 1.130 1092 Y CB 2.140 40.221 38.460 -0.632 0.000 1.164 1092 Y HN 0.478 nan 8.280 nan 0.000 0.458 1093 T N 2.426 116.965 114.554 -0.024 0.000 2.861 1093 T HA 0.342 4.692 4.350 -0.000 0.000 0.287 1093 T C -1.315 173.265 174.700 -0.199 0.000 1.003 1093 T CA -0.598 61.449 62.100 -0.089 0.000 0.977 1093 T CB 1.338 70.134 68.868 -0.119 0.000 0.996 1093 T HN 0.722 nan 8.240 nan 0.000 0.448 1094 c N 3.940 122.309 118.600 -0.384 0.000 2.293 1094 c HA 0.553 5.123 4.570 -0.000 0.000 0.323 1094 c C -0.291 173.542 174.090 -0.428 0.000 1.240 1094 c CA -0.463 55.423 56.329 -0.737 0.000 1.497 1094 c CB -0.937 41.088 42.510 -0.808 0.000 2.171 1094 c HN 0.914 nan 8.230 nan 0.000 0.465 1095 E N 4.032 124.002 120.200 -0.384 0.000 2.145 1095 E HA 0.573 4.923 4.350 -0.000 0.000 0.270 1095 E C -0.543 175.925 176.600 -0.220 0.000 0.906 1095 E CA -0.200 56.058 56.400 -0.237 0.000 0.761 1095 E CB 1.827 31.428 29.700 -0.165 0.000 1.116 1095 E HN 0.821 nan 8.360 nan 0.000 0.408 1096 A N 3.000 125.711 122.820 -0.182 0.000 2.271 1096 A HA 0.455 4.775 4.320 -0.000 0.000 0.317 1096 A C -0.267 177.259 177.584 -0.096 0.000 1.245 1096 A CA -0.560 51.381 52.037 -0.160 0.000 0.857 1096 A CB 0.907 19.788 19.000 -0.198 0.000 1.175 1096 A HN 0.468 nan 8.150 nan 0.000 0.512 1097 T N 3.467 117.983 114.554 -0.063 0.000 2.756 1097 T HA 0.437 4.787 4.350 -0.000 0.000 0.290 1097 T C -0.443 174.274 174.700 0.027 0.000 0.985 1097 T CA -0.031 62.056 62.100 -0.022 0.000 0.955 1097 T CB 0.122 68.974 68.868 -0.027 0.000 0.930 1097 T HN 0.718 nan 8.240 nan 0.000 0.451 1098 H N 1.860 120.883 119.070 -0.078 0.000 2.797 1098 H HA 0.351 4.907 4.556 -0.000 0.000 0.372 1098 H C 1.007 176.319 175.328 -0.026 0.000 1.168 1098 H CA -0.793 55.216 56.048 -0.066 0.000 1.163 1098 H CB 1.920 31.627 29.762 -0.093 0.000 1.778 1098 H HN 0.567 nan 8.280 nan 0.000 0.551 1099 K N 0.639 120.677 120.400 -0.603 0.000 2.127 1099 K HA -0.153 4.166 4.320 -0.000 0.000 0.208 1099 K C 1.320 177.848 176.600 -0.120 0.000 1.047 1099 K CA 2.284 58.360 56.287 -0.351 0.000 0.927 1099 K CB -0.222 32.010 32.500 -0.446 0.000 0.716 1099 K HN 0.682 nan 8.250 nan 0.000 0.450 1100 T N -1.738 112.829 114.554 0.022 0.000 3.139 1100 T HA -0.018 4.332 4.350 -0.000 0.000 0.267 1100 T C 0.620 175.365 174.700 0.075 0.000 1.164 1100 T CA 0.484 62.659 62.100 0.125 0.000 1.075 1100 T CB -0.087 68.935 68.868 0.257 0.000 0.904 1100 T HN 0.132 nan 8.240 nan 0.000 0.540 1101 S N -0.427 115.298 115.700 0.042 0.000 2.580 1101 S HA 0.381 4.851 4.470 -0.000 0.000 0.281 1101 S C 0.907 175.510 174.600 0.005 0.000 1.129 1101 S CA -0.056 58.158 58.200 0.024 0.000 0.862 1101 S CB 1.038 64.257 63.200 0.031 0.000 1.090 1101 S HN 0.359 nan 8.310 nan 0.000 0.451 1102 T N 0.534 115.087 114.554 -0.002 0.000 2.904 1102 T HA 0.112 4.462 4.350 -0.000 0.000 0.267 1102 T C 0.994 175.687 174.700 -0.012 0.000 1.059 1102 T CA 1.107 63.201 62.100 -0.010 0.000 1.137 1102 T CB -0.598 68.264 68.868 -0.010 0.000 0.879 1102 T HN 1.007 nan 8.240 nan 0.000 0.467 1103 S N 3.322 119.017 115.700 -0.009 0.000 2.537 1103 S HA 0.541 5.011 4.470 -0.000 0.000 0.275 1103 S C -2.496 172.093 174.600 -0.018 0.000 1.272 1103 S CA -1.550 56.641 58.200 -0.015 0.000 1.050 1103 S CB 0.991 64.183 63.200 -0.014 0.000 0.961 1103 S HN 0.313 nan 8.310 nan 0.000 0.496 1104 P HA 0.352 nan 4.420 nan 0.000 0.276 1104 P C -0.649 176.621 177.300 -0.051 0.000 1.244 1104 P CA -0.645 62.429 63.100 -0.043 0.000 0.801 1104 P CB 0.579 32.244 31.700 -0.058 0.000 1.006 1105 I N 1.421 121.953 120.570 -0.064 0.000 2.371 1105 I HA 0.170 4.340 4.170 -0.000 0.000 0.290 1105 I C 0.175 176.237 176.117 -0.093 0.000 1.028 1105 I CA -0.659 60.600 61.300 -0.069 0.000 1.345 1105 I CB 1.057 39.012 38.000 -0.075 0.000 1.407 1105 I HN 0.005 nan 8.210 nan 0.000 0.501 1106 V N 7.171 127.037 119.914 -0.081 0.000 2.459 1106 V HA 0.488 4.608 4.120 -0.000 0.000 0.295 1106 V C -0.010 176.033 176.094 -0.085 0.000 1.029 1106 V CA -0.770 61.473 62.300 -0.095 0.000 0.874 1106 V CB 1.684 33.459 31.823 -0.079 0.000 0.985 1106 V HN 0.568 nan 8.190 nan 0.000 0.438 1107 K N 2.948 123.284 120.400 -0.106 0.000 2.422 1107 K HA 0.844 5.164 4.320 -0.000 0.000 0.251 1107 K C -0.620 175.942 176.600 -0.064 0.000 0.933 1107 K CA -0.362 55.879 56.287 -0.077 0.000 0.798 1107 K CB 2.443 34.889 32.500 -0.091 0.000 1.238 1107 K HN 0.966 nan 8.250 nan 0.000 0.428 1108 S N 0.582 116.279 115.700 -0.005 0.000 2.661 1108 S HA 0.806 5.276 4.470 -0.000 0.000 0.268 1108 S C -1.230 173.456 174.600 0.143 0.000 1.162 1108 S CA -1.000 57.206 58.200 0.011 0.000 0.817 1108 S CB 1.272 64.430 63.200 -0.070 0.000 1.141 1108 S HN 0.527 nan 8.310 nan 0.000 0.477 1109 F N -0.987 119.018 119.950 0.093 0.000 2.693 1109 F HA 0.711 5.238 4.527 -0.000 0.000 0.309 1109 F C -1.681 174.209 175.800 0.151 0.000 1.129 1109 F CA -1.018 57.039 58.000 0.096 0.000 0.948 1109 F CB 0.897 39.952 39.000 0.090 0.000 1.315 1109 F HN 0.691 nan 8.300 nan 0.000 0.447 1110 N N 2.182 121.094 118.700 0.354 0.000 2.392 1110 N HA 0.400 5.139 4.740 -0.000 0.000 0.283 1110 N C -0.683 175.071 175.510 0.407 0.000 1.003 1110 N CA -1.044 52.152 53.050 0.243 0.000 0.892 1110 N CB 1.972 40.534 38.487 0.125 0.000 1.193 1110 N HN 0.634 nan 8.380 nan 0.000 0.487 1111 R N 0.000 120.730 120.500 0.384 0.000 2.786 1111 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 1111 R CA 0.000 56.286 56.100 0.311 0.000 0.921 1111 R CB 0.000 30.373 30.300 0.121 0.000 0.687 1111 R HN 0.000 nan 8.270 nan 0.000 0.535