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 1i2h_1_A DATA FIRST_RESID 999 DATA SEQUENCE EFMGEQPIFS TRAHVFQIDP NTKKNWVPTS KHAVTVSYFY DSTRNVYRII DATA SEQUENCE SLDGSKAIIN STITPNMTFT KTSQKFGQWA DSRANTVYGL GFSSEHHLSK DATA SEQUENCE FAEKFQEFKE AARLAKEKSX XKMELTSTPS XXXXXGDLQS PLTPE 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 999 E HA 0.000 nan 4.350 nan 0.000 0.291 999 E C 0.000 176.362 176.600 -0.397 0.000 1.382 999 E CA 0.000 56.261 56.400 -0.232 0.000 0.976 999 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 1000 F N 0.649 120.600 119.950 0.003 0.000 2.470 1000 F HA 0.553 5.080 4.527 0.001 0.000 0.329 1000 F C 0.382 176.187 175.800 0.009 0.000 1.072 1000 F CA -0.917 57.082 58.000 -0.001 0.000 0.989 1000 F CB 1.582 40.584 39.000 0.004 0.000 1.193 1000 F HN 0.185 nan 8.300 nan 0.000 0.481 1001 M N 1.093 120.806 119.600 0.188 0.000 2.359 1001 M HA 0.543 5.025 4.480 0.003 0.000 0.322 1001 M C 0.811 177.183 176.300 0.120 0.000 1.166 1001 M CA 0.081 55.450 55.300 0.115 0.000 1.067 1001 M CB 1.185 33.825 32.600 0.066 0.000 1.523 1001 M HN 0.882 nan 8.290 nan 0.000 0.467 1002 G N 1.470 110.325 108.800 0.092 0.000 2.527 1002 G HA2 -0.213 3.748 3.960 0.003 0.000 0.268 1002 G HA3 -0.213 3.748 3.960 0.003 0.000 0.268 1002 G C -0.602 174.368 174.900 0.117 0.000 1.175 1002 G CA -0.411 44.741 45.100 0.086 0.000 0.962 1002 G HN 0.763 nan 8.290 nan 0.000 0.560 1003 E N 1.729 122.012 120.200 0.139 0.000 2.328 1003 E HA 0.220 4.571 4.350 0.003 0.000 0.265 1003 E C 0.287 177.051 176.600 0.273 0.000 1.057 1003 E CA -0.071 56.456 56.400 0.212 0.000 0.916 1003 E CB 0.476 30.369 29.700 0.321 0.000 0.993 1003 E HN 0.307 nan 8.360 nan 0.000 0.446 1004 Q N 3.902 123.829 119.800 0.211 0.000 2.314 1004 Q HA 0.195 4.536 4.340 0.003 0.000 0.258 1004 Q C -1.912 174.233 176.000 0.240 0.000 0.954 1004 Q CA -1.825 54.101 55.803 0.205 0.000 0.890 1004 Q CB 0.372 29.207 28.738 0.160 0.000 1.210 1004 Q HN 0.412 nan 8.270 nan 0.000 0.410 1005 P HA 0.118 nan 4.420 nan 0.000 0.273 1005 P C 0.429 177.856 177.300 0.211 0.000 1.250 1005 P CA -0.041 63.212 63.100 0.256 0.000 0.793 1005 P CB 0.846 32.597 31.700 0.085 0.000 1.011 1006 I N -1.178 119.547 120.570 0.258 0.000 2.585 1006 I HA 0.090 4.261 4.170 0.003 0.000 0.254 1006 I C 0.857 177.212 176.117 0.396 0.000 1.129 1006 I CA 0.978 62.464 61.300 0.310 0.000 1.455 1006 I CB 0.007 38.264 38.000 0.428 0.000 1.111 1006 I HN 0.196 nan 8.210 nan 0.000 0.433 1007 F N 0.249 120.349 119.950 0.249 0.000 2.588 1007 F HA 0.514 5.042 4.527 0.002 0.000 0.314 1007 F C -0.868 175.092 175.800 0.268 0.000 1.134 1007 F CA -0.482 57.675 58.000 0.260 0.000 0.961 1007 F CB 1.670 40.849 39.000 0.299 0.000 1.239 1007 F HN -0.344 nan 8.300 nan 0.000 0.448 1008 S N 3.182 118.641 115.700 -0.401 0.000 2.548 1008 S HA 0.794 5.266 4.470 0.003 0.000 0.286 1008 S C -0.835 173.513 174.600 -0.419 0.000 1.098 1008 S CA -0.701 57.378 58.200 -0.202 0.000 0.930 1008 S CB 2.125 65.353 63.200 0.048 0.000 1.070 1008 S HN 0.819 nan 8.310 nan 0.000 0.480 1009 T N 1.039 115.536 114.554 -0.095 0.000 2.812 1009 T HA 0.560 4.911 4.350 0.003 0.000 0.294 1009 T C -1.773 172.912 174.700 -0.025 0.000 1.159 1009 T CA -0.833 61.244 62.100 -0.039 0.000 1.008 1009 T CB 0.987 70.007 68.868 0.253 0.000 1.289 1009 T HN 0.403 nan 8.240 nan 0.000 0.514 1010 R N 1.039 121.499 120.500 -0.066 0.000 2.445 1010 R HA 0.865 5.207 4.340 0.003 0.000 0.308 1010 R C -0.818 175.411 176.300 -0.119 0.000 0.961 1010 R CA -0.656 55.388 56.100 -0.093 0.000 0.862 1010 R CB 1.265 31.505 30.300 -0.099 0.000 1.144 1010 R HN 0.817 nan 8.270 nan 0.000 0.447 1011 A N 1.887 124.583 122.820 -0.207 0.000 2.605 1011 A HA 0.449 4.771 4.320 0.003 0.000 0.294 1011 A C -1.549 175.896 177.584 -0.231 0.000 1.062 1011 A CA -0.833 51.020 52.037 -0.306 0.000 0.682 1011 A CB 0.943 19.497 19.000 -0.744 0.000 1.278 1011 A HN 0.763 nan 8.150 nan 0.000 0.410 1012 H N -0.092 118.877 119.070 -0.170 0.000 2.722 1012 H HA 0.446 5.004 4.556 0.003 0.000 0.328 1012 H C -0.033 175.177 175.328 -0.197 0.000 1.067 1012 H CA 0.558 56.504 56.048 -0.170 0.000 1.447 1012 H CB 1.050 30.755 29.762 -0.095 0.000 1.469 1012 H HN 0.381 nan 8.280 nan 0.000 0.544 1013 V N 5.332 125.122 119.914 -0.207 0.000 2.427 1013 V HA 0.306 4.428 4.120 0.003 0.000 0.286 1013 V C -0.391 175.554 176.094 -0.249 0.000 1.034 1013 V CA -0.403 61.828 62.300 -0.114 0.000 0.893 1013 V CB 0.412 32.196 31.823 -0.065 0.000 0.982 1013 V HN 0.529 nan 8.190 nan 0.000 0.452 1014 F N 2.428 122.468 119.950 0.149 0.000 2.611 1014 F HA 0.740 5.269 4.527 0.003 0.000 0.324 1014 F C 0.090 176.113 175.800 0.373 0.000 1.061 1014 F CA -0.674 57.472 58.000 0.244 0.000 0.954 1014 F CB 2.113 41.244 39.000 0.218 0.000 1.301 1014 F HN 0.544 nan 8.300 nan 0.000 0.482 1015 Q N 0.938 121.091 119.800 0.589 0.000 2.462 1015 Q HA 0.742 5.084 4.340 0.003 0.000 0.285 1015 Q C -2.004 174.044 176.000 0.080 0.000 1.035 1015 Q CA -0.914 55.063 55.803 0.290 0.000 0.799 1015 Q CB 2.959 31.734 28.738 0.062 0.000 1.452 1015 Q HN 0.683 nan 8.270 nan 0.000 0.404 1016 I N 1.889 122.287 120.570 -0.286 0.000 2.389 1016 I HA 0.331 4.503 4.170 0.003 0.000 0.288 1016 I C -1.083 174.857 176.117 -0.296 0.000 0.999 1016 I CA -0.859 60.200 61.300 -0.401 0.000 1.129 1016 I CB 1.754 39.332 38.000 -0.703 0.000 1.288 1016 I HN 0.530 nan 8.210 nan 0.000 0.444 1017 D N 8.671 128.952 120.400 -0.198 0.000 2.232 1017 D HA 0.211 4.853 4.640 0.003 0.000 0.242 1017 D C -1.562 174.654 176.300 -0.140 0.000 1.093 1017 D CA -1.412 52.496 54.000 -0.154 0.000 0.845 1017 D CB 1.903 42.645 40.800 -0.097 0.000 1.124 1017 D HN 0.299 nan 8.370 nan 0.000 0.467 1018 P HA -0.089 nan 4.420 nan 0.000 0.220 1018 P C 0.464 177.716 177.300 -0.079 0.000 1.148 1018 P CA 0.806 63.841 63.100 -0.108 0.000 0.803 1018 P CB 0.564 32.209 31.700 -0.092 0.000 0.782 1019 N N -0.117 118.544 118.700 -0.066 0.000 2.235 1019 N HA 0.045 4.786 4.740 0.003 0.000 0.209 1019 N C 0.433 175.916 175.510 -0.045 0.000 1.122 1019 N CA 0.419 53.440 53.050 -0.049 0.000 0.845 1019 N CB 0.366 38.831 38.487 -0.037 0.000 1.004 1019 N HN 0.307 nan 8.380 nan 0.000 0.499 1020 T N -2.664 111.857 114.554 -0.055 0.000 2.912 1020 T HA 0.375 4.727 4.350 0.003 0.000 0.288 1020 T C 0.987 175.654 174.700 -0.054 0.000 1.030 1020 T CA -0.724 61.348 62.100 -0.046 0.000 1.020 1020 T CB 2.543 71.387 68.868 -0.040 0.000 1.056 1020 T HN -0.311 nan 8.240 nan 0.000 0.480 1021 K N 0.491 120.865 120.400 -0.043 0.000 2.365 1021 K HA 0.103 4.425 4.320 0.003 0.000 0.199 1021 K C 0.779 177.349 176.600 -0.049 0.000 1.045 1021 K CA 0.520 56.780 56.287 -0.045 0.000 0.962 1021 K CB -0.001 32.480 32.500 -0.032 0.000 0.759 1021 K HN 0.581 nan 8.250 nan 0.000 0.469 1022 K N 1.390 121.763 120.400 -0.044 0.000 2.276 1022 K HA 0.025 4.347 4.320 0.003 0.000 0.259 1022 K C 0.806 177.362 176.600 -0.074 0.000 1.001 1022 K CA -0.028 56.236 56.287 -0.038 0.000 0.927 1022 K CB 0.476 32.968 32.500 -0.013 0.000 0.969 1022 K HN -0.007 nan 8.250 nan 0.000 0.490 1023 N N 0.507 119.165 118.700 -0.071 0.000 1.785 1023 N HA 0.087 4.829 4.740 0.003 0.000 0.230 1023 N C -0.136 175.286 175.510 -0.147 0.000 1.188 1023 N CA -0.036 52.914 53.050 -0.167 0.000 0.977 1023 N CB -0.436 37.966 38.487 -0.142 0.000 1.309 1023 N HN 0.427 nan 8.380 nan 0.000 0.396 1024 W N 1.757 123.039 121.300 -0.029 0.000 2.264 1024 W HA 0.251 4.912 4.660 0.002 0.000 0.331 1024 W C 0.088 176.650 176.519 0.073 0.000 1.364 1024 W CA -0.436 56.914 57.345 0.009 0.000 1.253 1024 W CB 0.206 29.612 29.460 -0.091 0.000 1.215 1024 W HN -0.018 nan 8.180 nan 0.000 0.561 1025 V N 2.520 122.687 119.914 0.422 0.000 2.735 1025 V HA 0.589 4.711 4.120 0.003 0.000 0.310 1025 V C -2.370 173.946 176.094 0.370 0.000 1.061 1025 V CA -3.440 59.045 62.300 0.308 0.000 0.913 1025 V CB 1.688 33.601 31.823 0.151 0.000 1.005 1025 V HN 0.293 nan 8.190 nan 0.000 0.428 1026 P HA 0.254 nan 4.420 nan 0.000 0.271 1026 P C 0.279 177.541 177.300 -0.063 0.000 1.220 1026 P CA 0.238 63.293 63.100 -0.074 0.000 0.768 1026 P CB 1.236 32.882 31.700 -0.089 0.000 0.848 1027 T N 0.290 114.767 114.554 -0.128 0.000 3.021 1027 T HA 0.035 4.386 4.350 0.003 0.000 0.245 1027 T C 0.906 175.555 174.700 -0.086 0.000 1.028 1027 T CA 0.699 62.771 62.100 -0.046 0.000 1.139 1027 T CB -0.034 68.847 68.868 0.020 0.000 0.884 1027 T HN 0.598 nan 8.240 nan 0.000 0.457 1028 S N 0.418 116.020 115.700 -0.163 0.000 2.472 1028 S HA 0.706 5.178 4.470 0.003 0.000 0.303 1028 S C 0.959 175.472 174.600 -0.145 0.000 1.099 1028 S CA -0.528 57.582 58.200 -0.149 0.000 1.077 1028 S CB 1.846 64.937 63.200 -0.181 0.000 1.031 1028 S HN 0.272 nan 8.310 nan 0.000 0.487 1029 K N 0.350 120.697 120.400 -0.088 0.000 2.103 1029 K HA 0.191 4.512 4.320 0.003 0.000 0.204 1029 K C 1.243 177.844 176.600 0.000 0.000 1.052 1029 K CA 1.741 58.007 56.287 -0.035 0.000 0.945 1029 K CB -1.691 30.795 32.500 -0.023 0.000 0.722 1029 K HN 1.248 nan 8.250 nan 0.000 0.443 1030 H N -2.142 116.857 119.070 -0.117 0.000 2.754 1030 H HA 0.819 5.376 4.556 0.003 0.000 0.352 1030 H C 0.389 175.352 175.328 -0.609 0.000 1.213 1030 H CA -0.890 55.017 56.048 -0.236 0.000 1.244 1030 H CB 0.880 30.564 29.762 -0.130 0.000 1.843 1030 H HN 0.692 nan 8.280 nan 0.000 0.587 1031 A N 0.422 122.758 122.820 -0.807 0.000 2.511 1031 A HA 0.519 4.841 4.320 0.003 0.000 0.242 1031 A C 0.763 178.147 177.584 -0.333 0.000 1.069 1031 A CA 0.702 52.337 52.037 -0.670 0.000 0.763 1031 A CB -1.004 17.766 19.000 -0.383 0.000 1.001 1031 A HN 1.888 nan 8.150 nan 0.000 0.498 1032 V N -0.134 119.621 119.914 -0.265 0.000 3.126 1032 V HA 0.778 4.899 4.120 0.003 0.000 0.314 1032 V C 0.134 176.158 176.094 -0.116 0.000 1.138 1032 V CA -0.795 61.408 62.300 -0.162 0.000 1.034 1032 V CB 1.367 33.111 31.823 -0.131 0.000 1.075 1032 V HN 0.761 nan 8.190 nan 0.000 0.442 1033 T N 1.733 116.253 114.554 -0.057 0.000 2.832 1033 T HA 0.580 4.932 4.350 0.003 0.000 0.296 1033 T C -0.264 174.456 174.700 0.034 0.000 0.968 1033 T CA -0.103 62.001 62.100 0.007 0.000 1.107 1033 T CB 1.056 69.971 68.868 0.080 0.000 0.916 1033 T HN 0.688 nan 8.240 nan 0.000 0.517 1034 V N 3.307 123.238 119.914 0.028 0.000 2.487 1034 V HA 0.583 4.704 4.120 0.003 0.000 0.298 1034 V C -0.129 176.012 176.094 0.079 0.000 1.028 1034 V CA -0.660 61.657 62.300 0.028 0.000 0.860 1034 V CB 1.949 33.758 31.823 -0.023 0.000 0.991 1034 V HN 0.961 nan 8.190 nan 0.000 0.427 1035 S N 2.919 118.622 115.700 0.006 0.000 2.548 1035 S HA 0.723 5.194 4.470 0.003 0.000 0.286 1035 S C -1.372 173.153 174.600 -0.125 0.000 1.098 1035 S CA -0.555 57.648 58.200 0.004 0.000 0.930 1035 S CB 1.537 64.697 63.200 -0.067 0.000 1.070 1035 S HN 0.526 nan 8.310 nan 0.000 0.480 1036 Y N 1.524 121.808 120.300 -0.027 0.000 2.327 1036 Y HA 0.584 5.135 4.550 0.002 0.000 0.336 1036 Y C -0.428 175.425 175.900 -0.078 0.000 1.035 1036 Y CA -0.419 57.490 58.100 -0.319 0.000 1.165 1036 Y CB 0.723 38.544 38.460 -1.064 0.000 1.181 1036 Y HN 0.610 nan 8.280 nan 0.000 0.494 1037 F N 4.210 124.137 119.950 -0.038 0.000 2.547 1037 F HA 0.372 4.897 4.527 -0.003 0.000 0.316 1037 F C -1.602 174.265 175.800 0.111 0.000 1.121 1037 F CA -1.554 56.458 58.000 0.020 0.000 0.911 1037 F CB 0.936 39.880 39.000 -0.093 0.000 1.179 1037 F HN 0.415 nan 8.300 nan 0.000 0.443 1038 Y N 6.203 126.090 120.300 -0.689 0.000 2.425 1038 Y HA 0.290 4.843 4.550 0.005 0.000 0.347 1038 Y C -0.317 175.120 175.900 -0.771 0.000 0.976 1038 Y CA -0.765 56.956 58.100 -0.632 0.000 1.190 1038 Y CB 0.269 38.441 38.460 -0.480 0.000 1.136 1038 Y HN 0.533 nan 8.280 nan 0.000 0.517 1039 D N 4.059 123.927 120.400 -0.887 0.000 2.393 1039 D HA 0.025 4.667 4.640 0.003 0.000 0.232 1039 D C 0.949 176.661 176.300 -0.980 0.000 1.192 1039 D CA 0.370 54.014 54.000 -0.594 0.000 0.882 1039 D CB 0.999 41.686 40.800 -0.188 0.000 1.038 1039 D HN 0.745 nan 8.370 nan 0.000 0.499 1040 S N 1.793 116.990 115.700 -0.839 0.000 2.402 1040 S HA -0.198 4.274 4.470 0.003 0.000 0.229 1040 S C 1.891 176.316 174.600 -0.291 0.000 1.021 1040 S CA 1.495 59.318 58.200 -0.627 0.000 0.974 1040 S CB -0.576 62.504 63.200 -0.201 0.000 0.800 1040 S HN 0.551 nan 8.310 nan 0.000 0.484 1041 T N 0.411 114.842 114.554 -0.204 0.000 2.821 1041 T HA 0.061 4.412 4.350 0.003 0.000 0.267 1041 T C 1.853 176.487 174.700 -0.109 0.000 1.046 1041 T CA 0.581 62.615 62.100 -0.111 0.000 1.139 1041 T CB -0.321 68.505 68.868 -0.070 0.000 0.871 1041 T HN 0.249 nan 8.240 nan 0.000 0.454 1042 R N 1.601 122.011 120.500 -0.151 0.000 2.280 1042 R HA 0.212 4.553 4.340 0.003 0.000 0.195 1042 R C 0.977 177.205 176.300 -0.120 0.000 0.935 1042 R CA 0.234 56.267 56.100 -0.110 0.000 1.033 1042 R CB -1.172 29.073 30.300 -0.092 0.000 0.964 1042 R HN 0.733 nan 8.270 nan 0.000 0.489 1043 N N 0.834 119.410 118.700 -0.207 0.000 2.725 1043 N HA -0.181 4.561 4.740 0.003 0.000 0.251 1043 N C -0.860 174.618 175.510 -0.054 0.000 1.031 1043 N CA 0.494 53.485 53.050 -0.098 0.000 0.720 1043 N CB -0.613 37.893 38.487 0.032 0.000 0.930 1043 N HN 0.059 nan 8.380 nan 0.000 0.543 1044 V N -1.933 117.855 119.914 -0.211 0.000 3.078 1044 V HA 0.662 4.783 4.120 0.003 0.000 0.311 1044 V C -0.627 175.348 176.094 -0.198 0.000 1.138 1044 V CA -1.109 61.138 62.300 -0.088 0.000 1.007 1044 V CB 1.431 33.251 31.823 -0.005 0.000 1.045 1044 V HN 0.105 nan 8.190 nan 0.000 0.432 1045 Y N 1.014 121.403 120.300 0.149 0.000 2.320 1045 Y HA 0.783 5.337 4.550 0.006 0.000 0.334 1045 Y C 0.622 176.549 175.900 0.045 0.000 1.055 1045 Y CA -0.397 57.784 58.100 0.135 0.000 1.143 1045 Y CB 1.667 40.246 38.460 0.199 0.000 1.193 1045 Y HN 0.537 nan 8.280 nan 0.000 0.477 1046 R N 3.057 123.653 120.500 0.161 0.000 2.686 1046 R HA 0.559 4.900 4.340 0.003 0.000 0.286 1046 R C -1.282 175.022 176.300 0.007 0.000 0.969 1046 R CA -0.911 55.243 56.100 0.091 0.000 0.898 1046 R CB 2.053 32.411 30.300 0.097 0.000 1.183 1046 R HN 0.656 nan 8.270 nan 0.000 0.456 1047 I N 4.426 124.963 120.570 -0.055 0.000 2.337 1047 I HA 0.186 4.358 4.170 0.003 0.000 0.291 1047 I C -0.178 175.900 176.117 -0.065 0.000 1.046 1047 I CA -0.135 61.072 61.300 -0.153 0.000 1.324 1047 I CB 0.566 38.473 38.000 -0.155 0.000 1.409 1047 I HN 0.277 nan 8.210 nan 0.000 0.494 1048 I N 5.504 126.017 120.570 -0.095 0.000 2.406 1048 I HA 0.306 4.477 4.170 0.003 0.000 0.290 1048 I C 0.010 176.076 176.117 -0.085 0.000 0.999 1048 I CA -0.219 61.019 61.300 -0.104 0.000 1.124 1048 I CB 1.557 39.445 38.000 -0.186 0.000 1.289 1048 I HN 0.424 nan 8.210 nan 0.000 0.441 1049 S N 7.452 123.114 115.700 -0.064 0.000 2.594 1049 S HA 0.746 5.217 4.470 0.003 0.000 0.296 1049 S C -0.948 173.636 174.600 -0.027 0.000 1.124 1049 S CA -0.548 57.632 58.200 -0.034 0.000 1.011 1049 S CB 0.930 64.106 63.200 -0.039 0.000 1.016 1049 S HN 0.431 nan 8.310 nan 0.000 0.485 1050 L N 3.582 124.808 121.223 0.004 0.000 2.307 1050 L HA 0.561 4.903 4.340 0.003 0.000 0.284 1050 L C -0.652 176.209 176.870 -0.016 0.000 1.023 1050 L CA -0.861 53.980 54.840 0.002 0.000 0.810 1050 L CB 1.602 43.684 42.059 0.039 0.000 1.231 1050 L HN 0.551 nan 8.230 nan 0.000 0.423 1051 D N 2.365 122.749 120.400 -0.027 0.000 2.460 1051 D HA 0.487 5.128 4.640 0.003 0.000 0.232 1051 D C 0.653 176.933 176.300 -0.034 0.000 1.079 1051 D CA 0.792 54.768 54.000 -0.041 0.000 0.864 1051 D CB 1.247 42.019 40.800 -0.047 0.000 1.048 1051 D HN 0.731 nan 8.370 nan 0.000 0.523 1052 G N 3.328 112.106 108.800 -0.037 0.000 2.561 1052 G HA2 -0.331 3.631 3.960 0.003 0.000 0.289 1052 G HA3 -0.331 3.631 3.960 0.003 0.000 0.289 1052 G C 0.978 175.865 174.900 -0.021 0.000 1.169 1052 G CA 0.666 45.747 45.100 -0.032 0.000 0.980 1052 G HN 0.906 nan 8.290 nan 0.000 0.550 1053 S N 0.360 116.049 115.700 -0.018 0.000 2.535 1053 S HA 0.328 4.800 4.470 0.003 0.000 0.214 1053 S C 0.733 175.325 174.600 -0.014 0.000 0.980 1053 S CA 1.166 59.357 58.200 -0.014 0.000 0.907 1053 S CB 0.033 63.224 63.200 -0.014 0.000 0.790 1053 S HN 1.120 nan 8.310 nan 0.000 0.510 1054 K N 0.841 121.232 120.400 -0.015 0.000 2.156 1054 K HA 0.796 5.117 4.320 0.003 0.000 0.254 1054 K C -0.624 175.966 176.600 -0.016 0.000 0.950 1054 K CA -0.840 55.438 56.287 -0.015 0.000 0.849 1054 K CB 1.611 34.104 32.500 -0.011 0.000 1.100 1054 K HN 0.011 nan 8.250 nan 0.000 0.434 1055 A N 3.426 126.234 122.820 -0.019 0.000 2.409 1055 A HA 0.285 4.607 4.320 0.003 0.000 0.267 1055 A C 0.775 178.353 177.584 -0.010 0.000 1.127 1055 A CA -0.805 51.218 52.037 -0.024 0.000 0.795 1055 A CB -0.620 18.359 19.000 -0.035 0.000 1.061 1055 A HN 0.958 nan 8.150 nan 0.000 0.502 1056 I N 0.055 120.617 120.570 -0.013 0.000 4.035 1056 I HA 0.412 4.583 4.170 0.003 0.000 0.321 1056 I C -0.097 176.020 176.117 -0.001 0.000 1.289 1056 I CA 0.182 61.487 61.300 0.009 0.000 1.236 1056 I CB 0.107 38.109 38.000 0.002 0.000 1.076 1056 I HN 0.363 nan 8.210 nan 0.000 0.418 1057 I N 2.407 122.933 120.570 -0.072 0.000 2.466 1057 I HA 0.378 4.550 4.170 0.003 0.000 0.289 1057 I C -0.961 175.089 176.117 -0.112 0.000 1.026 1057 I CA -0.412 60.766 61.300 -0.204 0.000 1.078 1057 I CB 1.775 39.624 38.000 -0.252 0.000 1.249 1057 I HN 0.047 nan 8.210 nan 0.000 0.429 1058 N N 4.187 122.839 118.700 -0.080 0.000 2.707 1058 N HA 0.177 4.919 4.740 0.003 0.000 0.249 1058 N C -1.580 173.966 175.510 0.059 0.000 1.299 1058 N CA -0.072 52.974 53.050 -0.007 0.000 0.769 1058 N CB 1.444 39.937 38.487 0.010 0.000 1.236 1058 N HN 0.493 nan 8.380 nan 0.000 0.524 1059 S N 1.375 117.128 115.700 0.088 0.000 2.530 1059 S HA 0.443 4.915 4.470 0.003 0.000 0.322 1059 S C -0.526 174.188 174.600 0.190 0.000 1.085 1059 S CA -0.287 58.051 58.200 0.230 0.000 1.096 1059 S CB 0.290 63.766 63.200 0.460 0.000 0.988 1059 S HN 0.327 nan 8.310 nan 0.000 0.466 1060 T N 6.326 120.990 114.554 0.183 0.000 2.737 1060 T HA 0.310 4.661 4.350 0.003 0.000 0.296 1060 T C 0.437 175.230 174.700 0.154 0.000 0.922 1060 T CA -0.125 62.061 62.100 0.143 0.000 1.079 1060 T CB -0.206 68.734 68.868 0.119 0.000 0.892 1060 T HN 0.587 nan 8.240 nan 0.000 0.514 1061 I N 4.453 125.085 120.570 0.104 0.000 2.598 1061 I HA 0.133 4.304 4.170 0.003 0.000 0.284 1061 I C 1.306 177.474 176.117 0.086 0.000 1.140 1061 I CA -0.041 61.277 61.300 0.031 0.000 1.420 1061 I CB 0.258 38.205 38.000 -0.089 0.000 1.387 1061 I HN 0.647 nan 8.210 nan 0.000 0.553 1062 T N 2.879 117.493 114.554 0.100 0.000 2.932 1062 T HA 0.416 4.768 4.350 0.003 0.000 0.289 1062 T C -2.063 172.690 174.700 0.090 0.000 1.039 1062 T CA -2.023 60.142 62.100 0.108 0.000 1.024 1062 T CB 1.941 70.889 68.868 0.133 0.000 1.090 1062 T HN 0.221 nan 8.240 nan 0.000 0.496 1063 P HA -0.068 nan 4.420 nan 0.000 0.218 1063 P C 1.381 178.738 177.300 0.095 0.000 1.149 1063 P CA 1.001 64.139 63.100 0.064 0.000 0.817 1063 P CB -0.158 31.572 31.700 0.050 0.000 0.785 1064 N N -3.066 115.704 118.700 0.117 0.000 2.336 1064 N HA 0.089 4.830 4.740 0.003 0.000 0.189 1064 N C 0.732 176.355 175.510 0.188 0.000 1.113 1064 N CA -0.096 53.032 53.050 0.131 0.000 0.858 1064 N CB -1.026 37.526 38.487 0.108 0.000 0.970 1064 N HN 0.087 nan 8.380 nan 0.000 0.471 1065 M N 1.182 120.933 119.600 0.252 0.000 2.252 1065 M HA 0.120 4.602 4.480 0.003 0.000 0.333 1065 M C -0.316 176.239 176.300 0.425 0.000 1.111 1065 M CA 0.755 56.288 55.300 0.388 0.000 1.140 1065 M CB 0.506 33.421 32.600 0.524 0.000 1.538 1065 M HN 0.202 nan 8.290 nan 0.000 0.448 1066 T N 3.288 118.058 114.554 0.360 0.000 2.841 1066 T HA 0.435 4.787 4.350 0.003 0.000 0.285 1066 T C -1.174 173.562 174.700 0.060 0.000 0.991 1066 T CA -0.489 61.741 62.100 0.216 0.000 0.966 1066 T CB 0.719 69.676 68.868 0.147 0.000 0.962 1066 T HN 0.382 nan 8.240 nan 0.000 0.438 1067 F N 3.304 123.007 119.950 -0.411 0.000 2.405 1067 F HA 0.503 5.032 4.527 0.003 0.000 0.355 1067 F C 0.083 175.803 175.800 -0.132 0.000 1.121 1067 F CA -0.248 57.459 58.000 -0.489 0.000 1.112 1067 F CB 0.841 39.172 39.000 -1.115 0.000 1.126 1067 F HN 0.400 nan 8.300 nan 0.000 0.481 1068 T N 6.100 120.373 114.554 -0.468 0.000 2.779 1068 T HA 0.307 4.659 4.350 0.003 0.000 0.280 1068 T C -0.593 173.897 174.700 -0.351 0.000 0.987 1068 T CA -0.917 61.038 62.100 -0.243 0.000 0.966 1068 T CB 1.084 69.893 68.868 -0.099 0.000 0.933 1068 T HN 0.434 nan 8.240 nan 0.000 0.442 1069 K N 2.161 122.505 120.400 -0.093 0.000 2.297 1069 K HA 0.340 4.661 4.320 0.003 0.000 0.286 1069 K C 0.898 177.513 176.600 0.024 0.000 1.053 1069 K CA -0.291 55.991 56.287 -0.008 0.000 0.940 1069 K CB 0.612 33.167 32.500 0.093 0.000 1.019 1069 K HN 0.765 nan 8.250 nan 0.000 0.475 1070 T N -2.458 112.137 114.554 0.070 0.000 2.986 1070 T HA 0.075 4.427 4.350 0.003 0.000 0.264 1070 T C 0.439 175.201 174.700 0.103 0.000 0.964 1070 T CA -0.237 61.922 62.100 0.098 0.000 0.895 1070 T CB 0.268 69.225 68.868 0.148 0.000 1.163 1070 T HN 0.538 nan 8.240 nan 0.000 0.517 1071 S N 0.064 115.844 115.700 0.134 0.000 2.655 1071 S HA 0.423 4.894 4.470 0.003 0.000 0.266 1071 S C -1.395 173.271 174.600 0.110 0.000 1.149 1071 S CA -1.077 57.171 58.200 0.080 0.000 0.818 1071 S CB 1.349 64.546 63.200 -0.007 0.000 1.130 1071 S HN 0.292 nan 8.310 nan 0.000 0.476 1072 Q N 1.054 120.894 119.800 0.067 0.000 2.247 1072 Q HA 0.134 4.476 4.340 0.003 0.000 0.288 1072 Q C -0.316 175.774 176.000 0.149 0.000 1.079 1072 Q CA 0.785 56.640 55.803 0.086 0.000 0.932 1072 Q CB -0.071 28.698 28.738 0.051 0.000 1.133 1072 Q HN 0.672 nan 8.270 nan 0.000 0.377 1073 K N 2.074 122.588 120.400 0.190 0.000 3.193 1073 K HA -0.250 4.071 4.320 0.003 0.000 0.294 1073 K C -0.826 176.040 176.600 0.443 0.000 1.185 1073 K CA 1.028 57.490 56.287 0.292 0.000 0.866 1073 K CB -1.436 31.222 32.500 0.263 0.000 1.227 1073 K HN 0.533 nan 8.250 nan 0.000 0.467 1074 F N -0.013 120.044 119.950 0.179 0.000 2.556 1074 F HA 0.610 5.139 4.527 0.003 0.000 0.314 1074 F C 0.214 176.077 175.800 0.105 0.000 1.106 1074 F CA -0.104 57.960 58.000 0.106 0.000 0.911 1074 F CB 2.054 40.967 39.000 -0.145 0.000 1.190 1074 F HN -0.052 nan 8.300 nan 0.000 0.448 1075 G N 4.100 112.547 108.800 -0.589 0.000 2.672 1075 G HA2 0.610 4.571 3.960 0.003 0.000 0.292 1075 G HA3 0.610 4.571 3.960 0.003 0.000 0.292 1075 G C -2.302 172.039 174.900 -0.932 0.000 1.375 1075 G CA -0.863 43.865 45.100 -0.620 0.000 0.890 1075 G HN 0.817 nan 8.290 nan 0.000 0.476 1076 Q N -1.205 118.070 119.800 -0.874 0.000 2.435 1076 Q HA 0.678 5.019 4.340 0.003 0.000 0.282 1076 Q C -1.809 174.161 176.000 -0.050 0.000 1.020 1076 Q CA -1.238 54.407 55.803 -0.262 0.000 0.820 1076 Q CB 2.423 31.216 28.738 0.092 0.000 1.436 1076 Q HN 0.923 nan 8.270 nan 0.000 0.395 1077 W N 0.302 121.623 121.300 0.035 0.000 3.138 1077 W HA 0.863 5.524 4.660 0.001 0.000 0.331 1077 W C -1.716 174.923 176.519 0.199 0.000 1.166 1077 W CA -1.006 56.403 57.345 0.107 0.000 1.212 1077 W CB 1.257 30.843 29.460 0.211 0.000 1.399 1077 W HN 0.821 nan 8.180 nan 0.000 0.514 1078 A N 2.918 125.863 122.820 0.208 0.000 2.331 1078 A HA 0.410 4.732 4.320 0.003 0.000 0.283 1078 A C -0.914 176.801 177.584 0.219 0.000 1.142 1078 A CA -0.269 51.812 52.037 0.074 0.000 0.812 1078 A CB 0.764 19.802 19.000 0.063 0.000 1.074 1078 A HN 0.618 nan 8.150 nan 0.000 0.497 1079 D N 2.116 122.584 120.400 0.112 0.000 2.461 1079 D HA 0.337 4.979 4.640 0.003 0.000 0.240 1079 D C 0.725 177.105 176.300 0.133 0.000 1.094 1079 D CA -0.187 53.960 54.000 0.245 0.000 0.868 1079 D CB 1.141 42.167 40.800 0.376 0.000 1.062 1079 D HN 0.280 nan 8.370 nan 0.000 0.530 1080 S N 2.990 118.773 115.700 0.138 0.000 2.382 1080 S HA -0.150 4.322 4.470 0.003 0.000 0.228 1080 S C 1.772 176.422 174.600 0.084 0.000 1.027 1080 S CA 0.734 58.987 58.200 0.088 0.000 0.991 1080 S CB 0.143 63.397 63.200 0.090 0.000 0.823 1080 S HN 0.556 nan 8.310 nan 0.000 0.469 1081 R N 1.262 121.832 120.500 0.116 0.000 2.075 1081 R HA 0.026 4.368 4.340 0.003 0.000 0.232 1081 R C 2.110 178.468 176.300 0.097 0.000 1.126 1081 R CA 1.276 57.438 56.100 0.103 0.000 0.963 1081 R CB -0.374 29.999 30.300 0.121 0.000 0.858 1081 R HN 0.362 nan 8.270 nan 0.000 0.435 1082 A N 0.544 123.441 122.820 0.128 0.000 2.208 1082 A HA 0.020 4.342 4.320 0.003 0.000 0.209 1082 A C 0.175 177.784 177.584 0.042 0.000 1.161 1082 A CA 0.324 52.433 52.037 0.120 0.000 0.782 1082 A CB -0.099 19.042 19.000 0.235 0.000 0.816 1082 A HN 0.593 nan 8.150 nan 0.000 0.477 1083 N N 0.325 119.035 118.700 0.017 0.000 2.725 1083 N HA -0.120 4.622 4.740 0.003 0.000 0.251 1083 N C -0.776 174.669 175.510 -0.108 0.000 1.031 1083 N CA 1.646 54.676 53.050 -0.033 0.000 0.720 1083 N CB -1.425 37.050 38.487 -0.020 0.000 0.930 1083 N HN 0.500 nan 8.380 nan 0.000 0.543 1084 T N -1.083 113.356 114.554 -0.190 0.000 2.932 1084 T HA 0.426 4.778 4.350 0.003 0.000 0.318 1084 T C -0.104 174.268 174.700 -0.545 0.000 1.265 1084 T CA -0.550 61.308 62.100 -0.403 0.000 1.036 1084 T CB 2.685 71.195 68.868 -0.596 0.000 1.209 1084 T HN -0.106 nan 8.240 nan 0.000 0.484 1085 V N 2.915 122.494 119.914 -0.559 0.000 2.394 1085 V HA 0.473 4.595 4.120 0.003 0.000 0.282 1085 V C -1.085 174.649 176.094 -0.599 0.000 1.031 1085 V CA -0.738 61.253 62.300 -0.515 0.000 0.881 1085 V CB 0.441 32.022 31.823 -0.403 0.000 0.982 1085 V HN 0.773 nan 8.190 nan 0.000 0.451 1086 Y N 2.135 122.173 120.300 -0.436 0.000 2.361 1086 Y HA 0.747 5.299 4.550 0.003 0.000 0.332 1086 Y C 0.759 176.569 175.900 -0.150 0.000 1.101 1086 Y CA -0.513 57.325 58.100 -0.436 0.000 1.137 1086 Y CB 2.040 39.818 38.460 -1.136 0.000 1.207 1086 Y HN 0.720 nan 8.280 nan 0.000 0.463 1087 G N 2.882 111.842 108.800 0.267 0.000 2.591 1087 G HA2 0.695 4.657 3.960 0.003 0.000 0.306 1087 G HA3 0.695 4.657 3.960 0.003 0.000 0.306 1087 G C -1.841 173.027 174.900 -0.054 0.000 1.334 1087 G CA -0.833 44.185 45.100 -0.137 0.000 0.981 1087 G HN 0.533 nan 8.290 nan 0.000 0.491 1088 L N 1.618 122.629 121.223 -0.353 0.000 2.356 1088 L HA 0.616 4.958 4.340 0.003 0.000 0.277 1088 L C 0.570 177.254 176.870 -0.310 0.000 0.996 1088 L CA -0.969 53.697 54.840 -0.291 0.000 0.822 1088 L CB 2.390 44.130 42.059 -0.532 0.000 1.256 1088 L HN 0.644 nan 8.230 nan 0.000 0.413 1089 G N 2.551 111.361 108.800 0.018 0.000 2.329 1089 G HA2 0.576 4.538 3.960 0.003 0.000 0.309 1089 G HA3 0.576 4.538 3.960 0.003 0.000 0.309 1089 G C -0.841 174.028 174.900 -0.052 0.000 1.110 1089 G CA -0.173 45.035 45.100 0.179 0.000 0.923 1089 G HN 0.252 nan 8.290 nan 0.000 0.430 1090 F N 0.957 121.022 119.950 0.192 0.000 2.411 1090 F HA 0.328 4.856 4.527 0.002 0.000 0.324 1090 F C 1.869 177.787 175.800 0.197 0.000 1.086 1090 F CA -0.305 57.803 58.000 0.180 0.000 1.028 1090 F CB 1.966 41.083 39.000 0.196 0.000 1.284 1090 F HN 0.489 nan 8.300 nan 0.000 0.501 1091 S N -1.104 114.847 115.700 0.420 0.000 2.496 1091 S HA 0.118 4.590 4.470 0.003 0.000 0.224 1091 S C 0.292 175.082 174.600 0.317 0.000 0.996 1091 S CA 0.479 58.871 58.200 0.320 0.000 0.927 1091 S CB -0.493 62.876 63.200 0.281 0.000 0.774 1091 S HN 0.630 nan 8.310 nan 0.000 0.524 1092 S N -0.828 115.101 115.700 0.381 0.000 2.596 1092 S HA 0.484 4.955 4.470 0.003 0.000 0.270 1092 S C 0.262 174.980 174.600 0.196 0.000 1.155 1092 S CA -0.652 57.691 58.200 0.237 0.000 0.827 1092 S CB 1.342 64.637 63.200 0.159 0.000 1.130 1092 S HN -0.029 nan 8.310 nan 0.000 0.467 1093 E N 0.795 121.070 120.200 0.126 0.000 2.110 1093 E HA -0.253 4.099 4.350 0.003 0.000 0.193 1093 E C 1.555 178.173 176.600 0.031 0.000 0.988 1093 E CA 1.560 58.008 56.400 0.081 0.000 0.804 1093 E CB -0.503 29.239 29.700 0.071 0.000 0.745 1093 E HN 0.858 nan 8.360 nan 0.000 0.458 1094 H N -0.142 118.889 119.070 -0.064 0.000 2.319 1094 H HA -0.169 4.388 4.556 0.002 0.000 0.299 1094 H C 1.866 177.121 175.328 -0.121 0.000 1.092 1094 H CA 1.871 57.845 56.048 -0.124 0.000 1.302 1094 H CB 0.048 29.685 29.762 -0.210 0.000 1.373 1094 H HN 0.304 nan 8.280 nan 0.000 0.497 1095 H N 0.094 119.147 119.070 -0.028 0.000 2.389 1095 H HA -0.105 4.453 4.556 0.003 0.000 0.299 1095 H C 2.559 177.562 175.328 -0.541 0.000 1.081 1095 H CA 0.997 56.987 56.048 -0.098 0.000 1.345 1095 H CB -0.367 29.513 29.762 0.196 0.000 1.393 1095 H HN 0.322 nan 8.280 nan 0.000 0.520 1096 L N 0.696 121.574 121.223 -0.574 0.000 1.989 1096 L HA -0.159 4.183 4.340 0.003 0.000 0.211 1096 L C 2.286 178.936 176.870 -0.367 0.000 1.071 1096 L CA 1.727 56.053 54.840 -0.856 0.000 0.749 1096 L CB -0.790 41.130 42.059 -0.231 0.000 0.890 1096 L HN -0.013 nan 8.230 nan 0.000 0.431 1097 S N -0.763 114.812 115.700 -0.208 0.000 2.383 1097 S HA -0.178 4.294 4.470 0.003 0.000 0.227 1097 S C 1.933 176.426 174.600 -0.179 0.000 1.026 1097 S CA 1.339 59.459 58.200 -0.132 0.000 0.981 1097 S CB -0.282 62.857 63.200 -0.101 0.000 0.818 1097 S HN 0.385 nan 8.310 nan 0.000 0.472 1098 K N 1.379 121.626 120.400 -0.254 0.000 2.026 1098 K HA -0.010 4.312 4.320 0.003 0.000 0.208 1098 K C 1.650 178.135 176.600 -0.191 0.000 1.048 1098 K CA 1.252 57.410 56.287 -0.216 0.000 0.929 1098 K CB -0.669 31.740 32.500 -0.152 0.000 0.713 1098 K HN 0.298 nan 8.250 nan 0.000 0.439 1099 F N 0.620 120.433 119.950 -0.229 0.000 2.126 1099 F HA -0.160 4.368 4.527 0.002 0.000 0.299 1099 F C 1.917 177.512 175.800 -0.342 0.000 1.096 1099 F CA 1.748 59.645 58.000 -0.172 0.000 1.255 1099 F CB -0.573 38.346 39.000 -0.134 0.000 0.997 1099 F HN 0.116 nan 8.300 nan 0.000 0.479 1100 A N -0.069 122.590 122.820 -0.269 0.000 1.902 1100 A HA -0.206 4.116 4.320 0.003 0.000 0.217 1100 A C 2.121 179.597 177.584 -0.180 0.000 1.181 1100 A CA 1.878 53.756 52.037 -0.264 0.000 0.623 1100 A CB -0.862 18.186 19.000 0.079 0.000 0.818 1100 A HN 0.548 nan 8.150 nan 0.000 0.443 1101 E N -0.238 119.842 120.200 -0.200 0.000 2.051 1101 E HA -0.189 4.162 4.350 0.003 0.000 0.192 1101 E C 1.967 178.374 176.600 -0.322 0.000 0.991 1101 E CA 1.147 57.419 56.400 -0.213 0.000 0.799 1101 E CB -0.133 29.442 29.700 -0.209 0.000 0.748 1101 E HN 0.344 nan 8.360 nan 0.000 0.449 1102 K N 0.512 120.619 120.400 -0.488 0.000 2.063 1102 K HA -0.155 4.167 4.320 0.003 0.000 0.208 1102 K C 1.948 178.190 176.600 -0.598 0.000 1.048 1102 K CA 0.857 56.737 56.287 -0.677 0.000 0.928 1102 K CB -0.611 31.267 32.500 -1.037 0.000 0.713 1102 K HN 0.122 nan 8.250 nan 0.000 0.442 1103 F N 2.697 122.264 119.950 -0.639 0.000 2.091 1103 F HA -0.266 4.264 4.527 0.004 0.000 0.299 1103 F C 2.489 178.136 175.800 -0.256 0.000 1.103 1103 F CA 1.667 59.417 58.000 -0.418 0.000 1.228 1103 F CB 0.006 38.759 39.000 -0.413 0.000 0.984 1103 F HN 0.079 nan 8.300 nan 0.000 0.477 1104 Q N 0.082 119.883 119.800 0.001 0.000 2.124 1104 Q HA -0.247 4.094 4.340 0.003 0.000 0.202 1104 Q C 2.247 178.119 176.000 -0.213 0.000 0.977 1104 Q CA 1.748 57.522 55.803 -0.047 0.000 0.850 1104 Q CB -0.634 28.083 28.738 -0.036 0.000 0.901 1104 Q HN 0.614 nan 8.270 nan 0.000 0.429 1105 E N -0.292 119.700 120.200 -0.347 0.000 2.058 1105 E HA -0.171 4.181 4.350 0.003 0.000 0.194 1105 E C 1.598 177.788 176.600 -0.684 0.000 0.997 1105 E CA 0.891 56.978 56.400 -0.522 0.000 0.801 1105 E CB -0.036 29.264 29.700 -0.666 0.000 0.746 1105 E HN 0.248 nan 8.360 nan 0.000 0.450 1106 F N 0.875 120.440 119.950 -0.642 0.000 2.325 1106 F HA -0.001 4.527 4.527 0.002 0.000 0.299 1106 F C 2.281 177.757 175.800 -0.540 0.000 1.090 1106 F CA 0.838 58.404 58.000 -0.724 0.000 1.392 1106 F CB 0.011 38.531 39.000 -0.801 0.000 1.053 1106 F HN -0.087 nan 8.300 nan 0.000 0.521 1107 K N 0.214 120.443 120.400 -0.285 0.000 2.032 1107 K HA -0.162 4.160 4.320 0.003 0.000 0.209 1107 K C 2.197 178.712 176.600 -0.140 0.000 1.048 1107 K CA 1.814 57.998 56.287 -0.172 0.000 0.927 1107 K CB -0.288 32.169 32.500 -0.071 0.000 0.712 1107 K HN 0.108 nan 8.250 nan 0.000 0.441 1108 E N 0.219 120.306 120.200 -0.189 0.000 2.072 1108 E HA -0.146 4.206 4.350 0.003 0.000 0.191 1108 E C 2.034 178.522 176.600 -0.186 0.000 0.985 1108 E CA 0.928 57.228 56.400 -0.167 0.000 0.801 1108 E CB -0.535 29.051 29.700 -0.190 0.000 0.750 1108 E HN 0.524 nan 8.360 nan 0.000 0.452 1109 A N 1.110 123.739 122.820 -0.318 0.000 1.933 1109 A HA 0.012 4.334 4.320 0.003 0.000 0.218 1109 A C 2.527 180.067 177.584 -0.073 0.000 1.175 1109 A CA 1.932 53.770 52.037 -0.332 0.000 0.628 1109 A CB -0.878 17.634 19.000 -0.815 0.000 0.814 1109 A HN 0.462 nan 8.150 nan 0.000 0.444 1110 A N -0.430 122.363 122.820 -0.046 0.000 1.933 1110 A HA -0.157 4.165 4.320 0.003 0.000 0.218 1110 A C 2.242 179.878 177.584 0.086 0.000 1.175 1110 A CA 1.672 53.798 52.037 0.148 0.000 0.628 1110 A CB -0.494 18.574 19.000 0.113 0.000 0.814 1110 A HN 0.559 nan 8.150 nan 0.000 0.444 1111 R N -0.629 119.883 120.500 0.020 0.000 2.073 1111 R HA -0.148 4.194 4.340 0.003 0.000 0.234 1111 R C 2.333 178.644 176.300 0.018 0.000 1.134 1111 R CA 1.900 58.010 56.100 0.016 0.000 0.952 1111 R CB -0.736 29.559 30.300 -0.008 0.000 0.850 1111 R HN 0.430 nan 8.270 nan 0.000 0.433 1112 L N -0.015 121.210 121.223 0.002 0.000 2.056 1112 L HA 0.061 4.402 4.340 0.003 0.000 0.207 1112 L C 2.710 179.602 176.870 0.035 0.000 1.078 1112 L CA 2.322 57.164 54.840 0.002 0.000 0.749 1112 L CB -1.985 40.056 42.059 -0.030 0.000 0.901 1112 L HN 0.518 nan 8.230 nan 0.000 0.433 1113 A N -0.452 122.420 122.820 0.087 0.000 1.883 1113 A HA -0.213 4.109 4.320 0.003 0.000 0.217 1113 A C 2.648 180.280 177.584 0.079 0.000 1.186 1113 A CA 2.196 54.302 52.037 0.114 0.000 0.624 1113 A CB -0.702 18.430 19.000 0.219 0.000 0.822 1113 A HN 0.547 nan 8.150 nan 0.000 0.444 1114 K N -0.936 119.509 120.400 0.074 0.000 2.057 1114 K HA -0.032 4.289 4.320 0.003 0.000 0.207 1114 K C 2.583 179.205 176.600 0.038 0.000 1.049 1114 K CA 1.801 58.121 56.287 0.055 0.000 0.931 1114 K CB -1.287 31.246 32.500 0.055 0.000 0.714 1114 K HN 0.889 nan 8.250 nan 0.000 0.440 1115 E N 1.744 121.962 120.200 0.030 0.000 2.085 1115 E HA -0.235 4.117 4.350 0.003 0.000 0.194 1115 E C 1.951 178.561 176.600 0.017 0.000 0.994 1115 E CA 2.023 58.435 56.400 0.019 0.000 0.801 1115 E CB -0.686 29.020 29.700 0.010 0.000 0.743 1115 E HN 0.665 nan 8.360 nan 0.000 0.453 1116 K N 0.335 120.747 120.400 0.020 0.000 2.288 1116 K HA 0.071 4.392 4.320 0.003 0.000 0.201 1116 K C 1.370 177.983 176.600 0.022 0.000 1.048 1116 K CA 0.480 56.778 56.287 0.017 0.000 0.956 1116 K CB 0.103 32.614 32.500 0.017 0.000 0.746 1116 K HN 0.210 nan 8.250 nan 0.000 0.461 1121 M N 1.024 120.626 119.600 0.004 0.000 2.423 1121 M HA 0.481 4.963 4.480 0.003 0.000 0.335 1121 M C 0.152 176.454 176.300 0.002 0.000 1.177 1121 M CA -1.002 54.300 55.300 0.003 0.000 1.038 1121 M CB 1.826 34.428 32.600 0.004 0.000 1.641 1121 M HN 0.725 nan 8.290 nan 0.000 0.455 1122 E N 3.585 123.786 120.200 0.002 0.000 2.081 1122 E HA 0.478 4.829 4.350 0.003 0.000 0.281 1122 E C -0.914 175.687 176.600 0.002 0.000 0.986 1122 E CA -0.368 56.033 56.400 0.002 0.000 0.796 1122 E CB 0.305 30.006 29.700 0.002 0.000 1.085 1122 E HN 0.605 nan 8.360 nan 0.000 0.398 1123 L N 3.445 124.669 121.223 0.002 0.000 2.418 1123 L HA 0.616 4.958 4.340 0.003 0.000 0.265 1123 L C 0.863 177.734 176.870 0.001 0.000 1.143 1123 L CA -0.272 54.569 54.840 0.002 0.000 0.809 1123 L CB 1.641 43.700 42.059 0.001 0.000 1.124 1123 L HN 0.576 nan 8.230 nan 0.000 0.456 1124 T N 0.170 114.725 114.554 0.001 0.000 2.889 1124 T HA 0.320 4.671 4.350 0.003 0.000 0.315 1124 T C -0.526 174.174 174.700 0.001 0.000 1.291 1124 T CA -0.475 61.625 62.100 0.001 0.000 1.028 1124 T CB 1.559 70.427 68.868 0.001 0.000 1.235 1124 T HN 0.578 nan 8.240 nan 0.000 0.491 1125 S N 1.941 117.642 115.700 0.001 0.000 2.589 1125 S HA 0.312 4.784 4.470 0.003 0.000 0.265 1125 S C 0.309 174.910 174.600 0.001 0.000 1.342 1125 S CA -0.339 57.862 58.200 0.001 0.000 1.005 1125 S CB 0.464 63.665 63.200 0.001 0.000 0.909 1125 S HN 0.824 nan 8.310 nan 0.000 0.555 1126 T N 4.091 118.646 114.554 0.001 0.000 2.928 1126 T HA 0.164 4.515 4.350 0.003 0.000 0.305 1126 T C -2.181 172.520 174.700 0.001 0.000 1.035 1126 T CA -0.666 61.435 62.100 0.001 0.000 1.145 1126 T CB -0.255 68.614 68.868 0.001 0.000 0.963 1126 T HN 0.349 nan 8.240 nan 0.000 0.545 1127 P HA 0.068 nan 4.420 nan 0.000 0.258 1127 P C 0.058 177.359 177.300 0.001 0.000 1.172 1127 P CA 0.185 63.285 63.100 0.001 0.000 0.762 1127 P CB 0.238 31.939 31.700 0.001 0.000 0.764 1135 D N 0.587 120.988 120.400 0.001 0.000 2.339 1135 D HA 0.318 4.960 4.640 0.003 0.000 0.245 1135 D C 0.227 176.528 176.300 0.001 0.000 1.115 1135 D CA -0.054 53.947 54.000 0.001 0.000 0.917 1135 D CB 2.187 42.988 40.800 0.001 0.000 1.192 1135 D HN 0.152 nan 8.370 nan 0.000 0.428 1136 L N 1.347 122.570 121.223 0.001 0.000 2.326 1136 L HA 0.119 4.461 4.340 0.003 0.000 0.278 1136 L C 1.111 177.982 176.870 0.001 0.000 1.092 1136 L CA -0.070 54.771 54.840 0.001 0.000 0.810 1136 L CB 0.774 42.834 42.059 0.002 0.000 1.153 1136 L HN 0.276 nan 8.230 nan 0.000 0.439 1137 Q N 1.423 121.224 119.800 0.002 0.000 2.247 1137 Q HA 0.199 4.540 4.340 0.003 0.000 0.211 1137 Q C -0.127 175.874 176.000 0.002 0.000 0.861 1137 Q CA -0.217 55.587 55.803 0.002 0.000 0.949 1137 Q CB 0.935 29.674 28.738 0.001 0.000 1.115 1137 Q HN 0.681 nan 8.270 nan 0.000 0.507 1138 S N 1.743 117.444 115.700 0.002 0.000 2.632 1138 S HA 0.378 4.850 4.470 0.003 0.000 0.271 1138 S C -2.261 172.340 174.600 0.002 0.000 1.260 1138 S CA -1.028 57.173 58.200 0.002 0.000 1.010 1138 S CB 0.759 63.960 63.200 0.002 0.000 0.965 1138 S HN 0.045 nan 8.310 nan 0.000 0.534 1139 P HA 0.178 nan 4.420 nan 0.000 0.269 1139 P C 0.330 177.631 177.300 0.002 0.000 1.209 1139 P CA -0.126 62.975 63.100 0.002 0.000 0.776 1139 P CB 0.358 32.059 31.700 0.002 0.000 0.876 1140 L N -0.399 120.825 121.223 0.002 0.000 2.313 1140 L HA 0.034 4.375 4.340 0.003 0.000 0.214 1140 L C 1.304 178.175 176.870 0.002 0.000 1.119 1140 L CA 1.095 55.937 54.840 0.002 0.000 0.809 1140 L CB -0.240 41.820 42.059 0.002 0.000 0.933 1140 L HN 0.447 nan 8.230 nan 0.000 0.449 1141 T N -1.821 112.735 114.554 0.002 0.000 2.903 1141 T HA 0.379 4.731 4.350 0.003 0.000 0.299 1141 T C -1.879 172.823 174.700 0.003 0.000 1.093 1141 T CA -1.335 60.767 62.100 0.002 0.000 1.002 1141 T CB 1.770 70.639 68.868 0.002 0.000 1.127 1141 T HN -0.192 nan 8.240 nan 0.000 0.488 1142 P HA 0.286 nan 4.420 nan 0.000 0.217 1142 P C 0.394 177.696 177.300 0.003 0.000 1.151 1142 P CA 1.296 64.398 63.100 0.003 0.000 0.828 1142 P CB 0.095 31.797 31.700 0.003 0.000 0.788 1143 E N 0.000 120.202 120.200 0.003 0.000 2.725 1143 E HA 0.000 4.352 4.350 0.003 0.000 0.291 1143 E CA 0.000 56.402 56.400 0.003 0.000 0.976 1143 E CB 0.000 29.702 29.700 0.003 0.000 0.812 1143 E HN 0.000 nan 8.360 nan 0.000 0.440