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 1nye_1_F DATA FIRST_RESID 1002 DATA SEQUENCE HHHHDYDIPT TENLYFQGHM TIHKKGQAHW EGDIKRGKGT VSTESGVLNQ DATA SEQUENCE QPYGFNTRXX XXKGTNPEEL IGAAHAACFS MALSLMLGEA GFTPTSIDTT DATA SEQUENCE ADVSLDKVDA GFAITKIALK SEVAVPGIDA STFDGIIQKA KAGCPVSQVL DATA SEQUENCE KAEITLDYQL KS 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 1002 H HA 0.000 nan 4.556 nan 0.000 0.296 1002 H C 0.000 175.555 175.328 0.378 0.000 0.993 1002 H CA 0.000 56.136 56.048 0.148 0.000 1.023 1002 H CB 0.000 29.852 29.762 0.150 0.000 1.292 1003 H N 0.777 119.807 119.070 -0.067 0.000 2.529 1003 H HA 0.493 5.050 4.556 0.001 0.000 0.348 1003 H C -0.764 174.553 175.328 -0.018 0.000 1.079 1003 H CA -0.719 55.332 56.048 0.004 0.000 1.198 1003 H CB 1.865 31.579 29.762 -0.081 0.000 1.521 1003 H HN 0.204 nan 8.280 nan 0.000 0.514 1004 H N 0.935 120.086 119.070 0.136 0.000 2.569 1004 H HA 0.231 4.788 4.556 0.001 0.000 0.357 1004 H C -0.638 174.769 175.328 0.132 0.000 1.153 1004 H CA -0.549 55.568 56.048 0.115 0.000 1.193 1004 H CB 1.461 31.267 29.762 0.072 0.000 1.602 1004 H HN 0.557 nan 8.280 nan 0.000 0.523 1005 H N 2.401 121.564 119.070 0.155 0.000 3.013 1005 H HA 0.226 4.782 4.556 0.001 0.000 0.326 1005 H C -1.458 173.947 175.328 0.128 0.000 0.973 1005 H CA -0.618 55.496 56.048 0.110 0.000 1.369 1005 H CB 0.935 30.744 29.762 0.079 0.000 1.598 1005 H HN 0.715 nan 8.280 nan 0.000 0.518 1006 D N 5.685 125.961 120.400 -0.208 0.000 2.308 1006 D HA 0.052 4.693 4.640 0.001 0.000 0.242 1006 D C 0.489 176.698 176.300 -0.152 0.000 1.059 1006 D CA -0.320 53.657 54.000 -0.039 0.000 0.830 1006 D CB 1.762 42.534 40.800 -0.046 0.000 1.161 1006 D HN 0.467 nan 8.370 nan 0.000 0.494 1007 Y N 0.861 121.132 120.300 -0.049 0.000 2.296 1007 Y HA 0.274 4.825 4.550 0.001 0.000 0.396 1007 Y C 0.241 176.124 175.900 -0.028 0.000 1.347 1007 Y CA -0.479 57.622 58.100 0.001 0.000 1.875 1007 Y CB 0.106 38.610 38.460 0.073 0.000 1.685 1007 Y HN 0.247 nan 8.280 nan 0.000 0.642 1008 D N -1.492 118.529 120.400 -0.632 0.000 2.523 1008 D HA 0.449 5.090 4.640 0.001 0.000 0.236 1008 D C -0.696 175.304 176.300 -0.500 0.000 1.094 1008 D CA -0.518 53.108 54.000 -0.624 0.000 0.942 1008 D CB 2.219 42.869 40.800 -0.250 0.000 1.447 1008 D HN 0.727 nan 8.370 nan 0.000 0.479 1009 I N -0.870 119.507 120.570 -0.322 0.000 3.320 1009 I HA 0.011 4.182 4.170 0.001 0.000 0.382 1009 I C -2.329 173.735 176.117 -0.089 0.000 0.693 1009 I CA -0.058 61.165 61.300 -0.129 0.000 1.022 1009 I CB -1.212 36.783 38.000 -0.009 0.000 3.642 1009 I HN 0.353 nan 8.210 nan 0.000 0.990 1010 P HA 0.393 nan 4.420 nan 0.000 0.273 1010 P C 0.121 177.393 177.300 -0.046 0.000 1.252 1010 P CA 0.435 63.493 63.100 -0.071 0.000 0.809 1010 P CB 0.283 31.932 31.700 -0.085 0.000 1.017 1011 T N -3.862 110.673 114.554 -0.031 0.000 2.724 1011 T HA 0.521 4.872 4.350 0.001 0.000 0.274 1011 T C 0.340 175.028 174.700 -0.019 0.000 0.984 1011 T CA -0.086 62.002 62.100 -0.021 0.000 1.024 1011 T CB 0.222 69.083 68.868 -0.012 0.000 1.320 1011 T HN 0.618 nan 8.240 nan 0.000 0.555 1012 T N -0.826 113.721 114.554 -0.012 0.000 2.558 1012 T HA 0.247 4.598 4.350 0.001 0.000 0.363 1012 T C 0.708 175.401 174.700 -0.012 0.000 1.069 1012 T CA 1.313 63.408 62.100 -0.008 0.000 1.057 1012 T CB -0.026 68.840 68.868 -0.003 0.000 0.997 1012 T HN 1.181 nan 8.240 nan 0.000 0.548 1013 E N -0.458 119.738 120.200 -0.007 0.000 1.474 1013 E HA -0.053 4.298 4.350 0.001 0.000 0.228 1013 E C -0.784 175.814 176.600 -0.003 0.000 1.061 1013 E CA 0.547 56.939 56.400 -0.013 0.000 1.329 1013 E CB -0.922 28.764 29.700 -0.023 0.000 4.423 1013 E HN 0.828 nan 8.360 nan 0.000 0.784 1014 N N 1.268 119.971 118.700 0.004 0.000 2.422 1014 N HA -0.150 4.591 4.740 0.001 0.000 0.289 1014 N C -0.938 174.575 175.510 0.005 0.000 1.385 1014 N CA 1.082 54.147 53.050 0.024 0.000 0.639 1014 N CB -0.888 37.625 38.487 0.043 0.000 0.914 1014 N HN 0.364 nan 8.380 nan 0.000 0.516 1015 L N 1.002 122.188 121.223 -0.061 0.000 2.514 1015 L HA -0.009 4.332 4.340 0.001 0.000 0.280 1015 L C 0.924 177.684 176.870 -0.184 0.000 1.223 1015 L CA 0.025 54.742 54.840 -0.204 0.000 0.864 1015 L CB 0.031 41.811 42.059 -0.465 0.000 1.118 1015 L HN 0.461 nan 8.230 nan 0.000 0.494 1016 Y N 3.123 123.269 120.300 -0.258 0.000 2.570 1016 Y HA 0.109 4.660 4.550 0.001 0.000 0.336 1016 Y C 0.664 176.523 175.900 -0.069 0.000 1.284 1016 Y CA -0.287 57.742 58.100 -0.118 0.000 1.761 1016 Y CB -0.406 38.020 38.460 -0.058 0.000 1.724 1016 Y HN 0.391 nan 8.280 nan 0.000 0.455 1017 F N 0.301 120.199 119.950 -0.085 0.000 2.293 1017 F HA -0.147 4.380 4.527 0.001 0.000 0.297 1017 F C 1.928 177.618 175.800 -0.184 0.000 1.089 1017 F CA 0.884 58.834 58.000 -0.082 0.000 1.377 1017 F CB -0.277 38.680 39.000 -0.071 0.000 1.051 1017 F HN 0.342 nan 8.300 nan 0.000 0.511 1018 Q N 0.214 119.872 119.800 -0.236 0.000 2.197 1018 Q HA -0.137 4.204 4.340 0.001 0.000 0.207 1018 Q C 2.505 178.276 176.000 -0.383 0.000 0.984 1018 Q CA 1.501 57.122 55.803 -0.303 0.000 0.869 1018 Q CB -1.307 27.229 28.738 -0.338 0.000 0.906 1018 Q HN 0.413 nan 8.270 nan 0.000 0.426 1019 G N -0.045 108.294 108.800 -0.769 0.000 2.501 1019 G HA2 -0.237 3.724 3.960 0.001 0.000 0.220 1019 G HA3 -0.237 3.724 3.960 0.001 0.000 0.220 1019 G C 0.827 175.559 174.900 -0.280 0.000 1.114 1019 G CA 0.835 45.699 45.100 -0.394 0.000 0.757 1019 G HN 0.477 nan 8.290 nan 0.000 0.559 1020 H N -1.510 117.507 119.070 -0.088 0.000 2.755 1020 H HA 0.300 4.857 4.556 0.001 0.000 0.273 1020 H C 0.597 175.914 175.328 -0.018 0.000 1.055 1020 H CA -0.421 55.617 56.048 -0.016 0.000 1.191 1020 H CB 0.531 30.310 29.762 0.030 0.000 1.536 1020 H HN 0.302 nan 8.280 nan 0.000 0.529 1021 M N 1.602 121.235 119.600 0.055 0.000 2.235 1021 M HA 0.100 4.581 4.480 0.001 0.000 0.351 1021 M C -0.011 176.288 176.300 -0.002 0.000 1.178 1021 M CA 0.169 55.486 55.300 0.028 0.000 1.143 1021 M CB 1.166 33.767 32.600 0.002 0.000 1.530 1021 M HN -0.104 nan 8.290 nan 0.000 0.461 1022 T N 5.892 120.448 114.554 0.003 0.000 2.772 1022 T HA 0.513 4.864 4.350 0.001 0.000 0.288 1022 T C -0.425 174.204 174.700 -0.118 0.000 0.994 1022 T CA -0.651 61.400 62.100 -0.083 0.000 0.951 1022 T CB 0.056 68.858 68.868 -0.110 0.000 0.933 1022 T HN 0.543 nan 8.240 nan 0.000 0.447 1023 I N 6.044 126.533 120.570 -0.135 0.000 2.496 1023 I HA 0.263 4.433 4.170 0.001 0.000 0.285 1023 I C 0.614 176.609 176.117 -0.203 0.000 1.080 1023 I CA -0.404 60.846 61.300 -0.083 0.000 1.404 1023 I CB 0.456 38.428 38.000 -0.047 0.000 1.403 1023 I HN 0.507 nan 8.210 nan 0.000 0.539 1024 H N 5.618 124.687 119.070 -0.001 0.000 2.489 1024 H HA 0.456 5.013 4.556 0.001 0.000 0.343 1024 H C -0.821 174.507 175.328 0.000 0.000 1.086 1024 H CA -0.992 55.055 56.048 -0.001 0.000 1.198 1024 H CB 1.950 31.711 29.762 -0.001 0.000 1.490 1024 H HN 0.298 nan 8.280 nan 0.000 0.504 1025 K N 2.773 123.230 120.400 0.095 0.000 2.426 1025 K HA 0.340 4.661 4.320 0.001 0.000 0.254 1025 K C -0.510 176.124 176.600 0.055 0.000 0.936 1025 K CA -0.600 55.722 56.287 0.059 0.000 0.801 1025 K CB 1.820 34.337 32.500 0.029 0.000 1.139 1025 K HN 0.465 nan 8.250 nan 0.000 0.424 1026 K N 0.767 121.195 120.400 0.046 0.000 2.156 1026 K HA 0.790 5.111 4.320 0.001 0.000 0.250 1026 K C -0.075 176.540 176.600 0.025 0.000 0.955 1026 K CA -1.193 55.117 56.287 0.037 0.000 0.855 1026 K CB 2.008 34.528 32.500 0.034 0.000 1.101 1026 K HN 0.674 nan 8.250 nan 0.000 0.434 1027 G N 0.315 109.128 108.800 0.023 0.000 2.680 1027 G HA2 0.467 4.428 3.960 0.001 0.000 0.290 1027 G HA3 0.467 4.428 3.960 0.001 0.000 0.290 1027 G C -1.602 173.314 174.900 0.025 0.000 1.355 1027 G CA -0.252 44.858 45.100 0.017 0.000 0.903 1027 G HN 0.383 nan 8.290 nan 0.000 0.474 1028 Q N -1.343 118.476 119.800 0.031 0.000 2.522 1028 Q HA 0.628 4.969 4.340 0.001 0.000 0.285 1028 Q C -1.607 174.440 176.000 0.078 0.000 0.982 1028 Q CA -0.783 55.052 55.803 0.054 0.000 0.805 1028 Q CB 2.717 31.489 28.738 0.055 0.000 1.457 1028 Q HN 1.162 nan 8.270 nan 0.000 0.394 1029 A N 1.308 124.202 122.820 0.124 0.000 2.612 1029 A HA 0.679 5.000 4.320 0.001 0.000 0.293 1029 A C -2.199 175.554 177.584 0.282 0.000 1.075 1029 A CA -0.436 51.724 52.037 0.204 0.000 0.680 1029 A CB 1.682 20.793 19.000 0.185 0.000 1.279 1029 A HN 0.796 nan 8.150 nan 0.000 0.411 1030 H N 0.252 119.466 119.070 0.239 0.000 2.851 1030 H HA 0.727 5.284 4.556 0.001 0.000 0.372 1030 H C -1.730 173.763 175.328 0.274 0.000 1.158 1030 H CA -0.513 55.655 56.048 0.200 0.000 1.159 1030 H CB 1.439 31.264 29.762 0.106 0.000 1.757 1030 H HN 0.835 nan 8.280 nan 0.000 0.546 1031 W N 4.295 125.195 121.300 -0.667 0.000 3.217 1031 W HA 0.422 5.082 4.660 0.001 0.000 0.323 1031 W C -1.748 174.464 176.519 -0.511 0.000 1.216 1031 W CA -0.501 56.594 57.345 -0.417 0.000 1.194 1031 W CB 2.364 31.721 29.460 -0.172 0.000 1.397 1031 W HN 0.799 nan 8.180 nan 0.000 0.537 1032 E N 1.994 121.766 120.200 -0.714 0.000 2.256 1032 E HA 0.505 4.856 4.350 0.001 0.000 0.268 1032 E C 0.398 176.928 176.600 -0.116 0.000 0.877 1032 E CA -0.095 56.143 56.400 -0.270 0.000 0.757 1032 E CB 2.202 31.794 29.700 -0.181 0.000 1.183 1032 E HN 0.742 nan 8.360 nan 0.000 0.418 1033 G N 3.487 112.336 108.800 0.082 0.000 2.598 1033 G HA2 -0.311 3.649 3.960 0.001 0.000 0.269 1033 G HA3 -0.311 3.649 3.960 0.001 0.000 0.269 1033 G C 0.068 175.129 174.900 0.269 0.000 1.289 1033 G CA 0.073 45.247 45.100 0.124 0.000 0.926 1033 G HN 0.718 nan 8.290 nan 0.000 0.567 1034 D N -0.670 119.835 120.400 0.175 0.000 2.383 1034 D HA 0.078 4.719 4.640 0.001 0.000 0.233 1034 D C 1.867 178.357 176.300 0.316 0.000 1.233 1034 D CA 0.656 54.758 54.000 0.171 0.000 0.881 1034 D CB 0.271 41.119 40.800 0.080 0.000 1.212 1034 D HN 0.264 nan 8.370 nan 0.000 0.467 1035 I N 1.840 122.523 120.570 0.188 0.000 2.130 1035 I HA -0.156 4.015 4.170 0.001 0.000 0.234 1035 I C 2.386 178.649 176.117 0.244 0.000 1.067 1035 I CA 1.045 62.472 61.300 0.212 0.000 1.339 1035 I CB -0.643 37.390 38.000 0.054 0.000 1.073 1035 I HN 0.374 nan 8.210 nan 0.000 0.405 1036 K N 0.608 120.988 120.400 -0.034 0.000 2.432 1036 K HA -0.066 4.254 4.320 0.001 0.000 0.196 1036 K C 2.057 178.647 176.600 -0.017 0.000 1.038 1036 K CA 0.821 57.017 56.287 -0.152 0.000 0.986 1036 K CB 0.260 32.541 32.500 -0.365 0.000 0.782 1036 K HN 0.067 nan 8.250 nan 0.000 0.485 1037 R N -0.215 120.305 120.500 0.033 0.000 2.167 1037 R HA 0.161 4.502 4.340 0.001 0.000 0.201 1037 R C 0.907 177.200 176.300 -0.012 0.000 1.024 1037 R CA 0.766 56.870 56.100 0.008 0.000 1.053 1037 R CB -0.405 29.897 30.300 0.003 0.000 0.987 1037 R HN 0.139 nan 8.270 nan 0.000 0.493 1038 G N 0.599 109.415 108.800 0.028 0.000 2.653 1038 G HA2 0.238 4.198 3.960 0.001 0.000 0.265 1038 G HA3 0.238 4.198 3.960 0.001 0.000 0.265 1038 G C -0.724 173.865 174.900 -0.517 0.000 1.237 1038 G CA -0.397 44.597 45.100 -0.177 0.000 0.946 1038 G HN 0.049 nan 8.290 nan 0.000 0.522 1039 K N -1.044 118.854 120.400 -0.836 0.000 2.306 1039 K HA 0.761 5.081 4.320 0.001 0.000 0.236 1039 K C -0.094 175.638 176.600 -1.447 0.000 1.013 1039 K CA -0.558 55.188 56.287 -0.902 0.000 0.857 1039 K CB 1.898 34.132 32.500 -0.444 0.000 1.214 1039 K HN 0.793 nan 8.250 nan 0.000 0.449 1040 G N -0.327 107.873 108.800 -1.000 0.000 2.720 1040 G HA2 0.556 4.517 3.960 0.001 0.000 0.295 1040 G HA3 0.556 4.517 3.960 0.001 0.000 0.295 1040 G C -1.349 173.425 174.900 -0.210 0.000 1.437 1040 G CA -0.541 44.135 45.100 -0.708 0.000 0.886 1040 G HN 0.585 nan 8.290 nan 0.000 0.509 1041 T N -2.066 112.643 114.554 0.258 0.000 2.956 1041 T HA 0.735 5.086 4.350 0.001 0.000 0.312 1041 T C -0.506 174.453 174.700 0.431 0.000 1.151 1041 T CA -0.407 61.912 62.100 0.366 0.000 1.024 1041 T CB 1.347 70.320 68.868 0.174 0.000 1.140 1041 T HN 1.763 nan 8.240 nan 0.000 0.473 1042 V N -0.107 119.971 119.914 0.273 0.000 2.628 1042 V HA 0.965 5.086 4.120 0.001 0.000 0.306 1042 V C -0.409 175.725 176.094 0.068 0.000 1.045 1042 V CA -0.664 61.695 62.300 0.099 0.000 0.905 1042 V CB 1.538 33.304 31.823 -0.094 0.000 0.997 1042 V HN 1.128 nan 8.190 nan 0.000 0.436 1043 S N 1.824 117.554 115.700 0.051 0.000 2.570 1043 S HA 0.767 5.238 4.470 0.001 0.000 0.286 1043 S C -0.324 174.289 174.600 0.022 0.000 1.099 1043 S CA -0.614 57.609 58.200 0.038 0.000 0.913 1043 S CB 2.125 65.351 63.200 0.044 0.000 1.085 1043 S HN 0.974 nan 8.310 nan 0.000 0.480 1044 T N 1.138 115.703 114.554 0.018 0.000 2.912 1044 T HA 0.288 4.639 4.350 0.001 0.000 0.288 1044 T C 1.315 176.025 174.700 0.016 0.000 1.030 1044 T CA -0.637 61.472 62.100 0.014 0.000 1.020 1044 T CB 1.401 70.276 68.868 0.011 0.000 1.056 1044 T HN 0.836 nan 8.240 nan 0.000 0.480 1045 E N 1.010 121.220 120.200 0.017 0.000 2.208 1045 E HA -0.085 4.266 4.350 0.001 0.000 0.193 1045 E C 1.867 178.475 176.600 0.014 0.000 0.988 1045 E CA 1.323 57.733 56.400 0.016 0.000 0.828 1045 E CB -0.070 29.641 29.700 0.018 0.000 0.763 1045 E HN 0.523 nan 8.360 nan 0.000 0.478 1046 S N -0.156 115.553 115.700 0.014 0.000 2.423 1046 S HA 0.072 4.543 4.470 0.001 0.000 0.231 1046 S C 1.852 176.458 174.600 0.011 0.000 1.014 1046 S CA 1.047 59.254 58.200 0.012 0.000 0.965 1046 S CB -0.217 62.991 63.200 0.013 0.000 0.785 1046 S HN 0.681 nan 8.310 nan 0.000 0.495 1047 G N -0.110 108.697 108.800 0.012 0.000 2.259 1047 G HA2 -0.289 3.672 3.960 0.001 0.000 0.217 1047 G HA3 -0.289 3.672 3.960 0.001 0.000 0.217 1047 G C 0.860 175.767 174.900 0.012 0.000 1.001 1047 G CA 0.110 45.216 45.100 0.011 0.000 0.627 1047 G HN 0.695 nan 8.290 nan 0.000 0.501 1048 V N 0.916 120.837 119.914 0.012 0.000 2.511 1048 V HA -0.043 4.078 4.120 0.001 0.000 0.257 1048 V C 1.380 177.482 176.094 0.013 0.000 1.088 1048 V CA 2.042 64.349 62.300 0.012 0.000 1.098 1048 V CB -0.295 31.535 31.823 0.012 0.000 0.674 1048 V HN 0.461 nan 8.190 nan 0.000 0.470 1049 L N 0.275 121.507 121.223 0.014 0.000 2.372 1049 L HA 0.395 4.736 4.340 0.001 0.000 0.273 1049 L C 0.850 177.732 176.870 0.021 0.000 0.989 1049 L CA -0.185 54.666 54.840 0.018 0.000 0.841 1049 L CB 1.430 43.498 42.059 0.015 0.000 1.225 1049 L HN 0.012 nan 8.230 nan 0.000 0.414 1050 N N 1.598 120.311 118.700 0.022 0.000 2.322 1050 N HA 0.041 4.781 4.740 0.001 0.000 0.186 1050 N C 0.388 175.915 175.510 0.027 0.000 1.037 1050 N CA 1.169 54.230 53.050 0.020 0.000 0.869 1050 N CB 0.637 39.132 38.487 0.013 0.000 1.036 1050 N HN 0.659 nan 8.380 nan 0.000 0.439 1051 Q N 0.365 120.186 119.800 0.033 0.000 2.040 1051 Q HA 0.140 4.481 4.340 0.001 0.000 0.240 1051 Q C -1.043 174.996 176.000 0.065 0.000 0.844 1051 Q CA -0.255 55.577 55.803 0.048 0.000 1.003 1051 Q CB 1.252 30.004 28.738 0.023 0.000 1.281 1051 Q HN 0.213 nan 8.270 nan 0.000 0.402 1052 Q N 2.962 122.802 119.800 0.067 0.000 2.339 1052 Q HA 0.018 4.359 4.340 0.001 0.000 0.308 1052 Q C -2.082 174.001 176.000 0.138 0.000 1.097 1052 Q CA -0.114 55.736 55.803 0.078 0.000 1.007 1052 Q CB 0.154 28.930 28.738 0.064 0.000 1.051 1052 Q HN 0.247 nan 8.270 nan 0.000 0.381 1053 P HA 0.133 nan 4.420 nan 0.000 0.273 1053 P C -0.990 176.457 177.300 0.245 0.000 1.250 1053 P CA -0.018 63.163 63.100 0.134 0.000 0.793 1053 P CB 0.520 32.237 31.700 0.028 0.000 1.011 1054 Y N -3.049 117.274 120.300 0.038 0.000 2.620 1054 Y HA 0.714 5.264 4.550 0.001 0.000 0.331 1054 Y C -0.974 174.999 175.900 0.122 0.000 1.173 1054 Y CA -0.901 57.245 58.100 0.077 0.000 1.076 1054 Y CB 0.555 39.075 38.460 0.099 0.000 1.336 1054 Y HN 0.762 nan 8.280 nan 0.000 0.459 1055 G N 0.846 109.665 108.800 0.033 0.000 2.706 1055 G HA2 0.329 4.290 3.960 0.001 0.000 0.307 1055 G HA3 0.329 4.290 3.960 0.001 0.000 0.307 1055 G C -1.289 173.767 174.900 0.261 0.000 1.307 1055 G CA -0.601 44.547 45.100 0.081 0.000 0.790 1055 G HN 0.777 nan 8.290 nan 0.000 0.503 1056 F N 1.177 121.255 119.950 0.213 0.000 2.325 1056 F HA -0.013 4.514 4.527 0.001 0.000 0.299 1056 F C 2.446 178.289 175.800 0.071 0.000 1.090 1056 F CA 1.961 60.040 58.000 0.132 0.000 1.392 1056 F CB -0.078 38.998 39.000 0.127 0.000 1.053 1056 F HN 0.590 nan 8.300 nan 0.000 0.521 1057 N N -1.143 117.737 118.700 0.300 0.000 2.106 1057 N HA -0.175 4.566 4.740 0.001 0.000 0.188 1057 N C 1.426 176.994 175.510 0.097 0.000 1.029 1057 N CA 1.549 54.713 53.050 0.190 0.000 0.848 1057 N CB -0.944 37.618 38.487 0.125 0.000 1.007 1057 N HN 0.286 nan 8.380 nan 0.000 0.423 1058 T N -2.520 112.085 114.554 0.085 0.000 3.169 1058 T HA 0.176 4.527 4.350 0.001 0.000 0.250 1058 T C 0.603 175.321 174.700 0.030 0.000 1.111 1058 T CA -0.353 61.784 62.100 0.061 0.000 1.010 1058 T CB -0.019 68.902 68.868 0.090 0.000 0.984 1058 T HN 0.203 nan 8.240 nan 0.000 0.537 1065 G N 1.192 110.014 108.800 0.036 0.000 2.336 1065 G HA2 0.147 4.107 3.960 0.001 0.000 0.300 1065 G HA3 0.147 4.107 3.960 0.001 0.000 0.300 1065 G C -1.133 173.805 174.900 0.063 0.000 1.375 1065 G CA -0.816 44.315 45.100 0.052 0.000 0.885 1065 G HN 0.381 nan 8.290 nan 0.000 0.599 1066 T N 1.375 115.982 114.554 0.089 0.000 2.898 1066 T HA 0.542 4.892 4.350 0.001 0.000 0.301 1066 T C 0.327 175.095 174.700 0.114 0.000 1.049 1066 T CA 0.081 62.232 62.100 0.085 0.000 1.095 1066 T CB 0.659 69.581 68.868 0.090 0.000 0.976 1066 T HN 1.084 nan 8.240 nan 0.000 0.539 1067 N N 0.866 119.583 118.700 0.029 0.000 2.961 1067 N HA 0.194 4.935 4.740 0.001 0.000 0.245 1067 N C -3.169 172.293 175.510 -0.081 0.000 1.404 1067 N CA -1.632 51.421 53.050 0.005 0.000 0.880 1067 N CB 1.448 39.946 38.487 0.018 0.000 1.461 1067 N HN 0.105 nan 8.380 nan 0.000 0.510 1068 P HA -0.091 nan 4.420 nan 0.000 0.215 1068 P C 0.872 178.131 177.300 -0.069 0.000 1.157 1068 P CA 1.669 64.703 63.100 -0.110 0.000 0.868 1068 P CB 0.275 31.912 31.700 -0.104 0.000 0.788 1069 E N -0.293 119.872 120.200 -0.058 0.000 2.070 1069 E HA -0.232 4.118 4.350 0.001 0.000 0.197 1069 E C 2.006 178.591 176.600 -0.025 0.000 1.004 1069 E CA 1.340 57.715 56.400 -0.041 0.000 0.805 1069 E CB -0.903 28.770 29.700 -0.045 0.000 0.744 1069 E HN 0.430 nan 8.360 nan 0.000 0.451 1070 E N -0.132 120.052 120.200 -0.025 0.000 2.058 1070 E HA -0.213 4.138 4.350 0.001 0.000 0.194 1070 E C 1.681 178.275 176.600 -0.009 0.000 0.997 1070 E CA 0.981 57.373 56.400 -0.013 0.000 0.801 1070 E CB -0.022 29.672 29.700 -0.010 0.000 0.746 1070 E HN 0.090 nan 8.360 nan 0.000 0.450 1071 L N 0.766 121.975 121.223 -0.024 0.000 2.083 1071 L HA -0.130 4.211 4.340 0.001 0.000 0.209 1071 L C 2.266 179.132 176.870 -0.006 0.000 1.083 1071 L CA 1.337 56.165 54.840 -0.020 0.000 0.752 1071 L CB -0.587 41.445 42.059 -0.045 0.000 0.899 1071 L HN 0.291 nan 8.230 nan 0.000 0.433 1072 I N -1.006 119.557 120.570 -0.012 0.000 2.252 1072 I HA -0.186 3.985 4.170 0.001 0.000 0.245 1072 I C 2.496 178.638 176.117 0.041 0.000 1.102 1072 I CA 1.250 62.549 61.300 -0.001 0.000 1.385 1072 I CB -0.772 37.214 38.000 -0.023 0.000 1.064 1072 I HN 0.314 nan 8.210 nan 0.000 0.414 1073 G N 0.560 109.383 108.800 0.040 0.000 2.446 1073 G HA2 -0.291 3.670 3.960 0.001 0.000 0.217 1073 G HA3 -0.291 3.670 3.960 0.001 0.000 0.217 1073 G C 1.863 176.804 174.900 0.069 0.000 1.168 1073 G CA 0.913 46.052 45.100 0.065 0.000 0.771 1073 G HN 0.486 nan 8.290 nan 0.000 0.551 1074 A N 1.280 124.127 122.820 0.044 0.000 1.883 1074 A HA 0.153 4.473 4.320 0.001 0.000 0.217 1074 A C 2.870 180.493 177.584 0.064 0.000 1.186 1074 A CA 2.688 54.751 52.037 0.043 0.000 0.624 1074 A CB -1.015 18.001 19.000 0.028 0.000 0.822 1074 A HN 0.928 nan 8.150 nan 0.000 0.444 1075 A N -1.287 121.572 122.820 0.064 0.000 1.883 1075 A HA -0.254 4.067 4.320 0.001 0.000 0.217 1075 A C 2.084 179.752 177.584 0.139 0.000 1.186 1075 A CA 1.977 54.059 52.037 0.075 0.000 0.624 1075 A CB -1.157 17.870 19.000 0.046 0.000 0.822 1075 A HN 0.811 nan 8.150 nan 0.000 0.444 1076 H N -0.705 118.379 119.070 0.024 0.000 2.319 1076 H HA -0.136 4.421 4.556 0.001 0.000 0.297 1076 H C 2.386 177.762 175.328 0.080 0.000 1.097 1076 H CA 1.224 57.293 56.048 0.035 0.000 1.285 1076 H CB -0.014 29.748 29.762 -0.000 0.000 1.368 1076 H HN 0.490 nan 8.280 nan 0.000 0.495 1077 A N 1.012 123.893 122.820 0.103 0.000 1.858 1077 A HA -0.144 4.176 4.320 0.001 0.000 0.216 1077 A C 2.614 180.284 177.584 0.144 0.000 1.190 1077 A CA 1.666 53.745 52.037 0.069 0.000 0.617 1077 A CB -1.219 17.804 19.000 0.038 0.000 0.827 1077 A HN 0.602 nan 8.150 nan 0.000 0.443 1078 A N -1.159 121.725 122.820 0.106 0.000 1.908 1078 A HA -0.238 4.083 4.320 0.001 0.000 0.218 1078 A C 2.431 180.067 177.584 0.086 0.000 1.181 1078 A CA 1.846 53.932 52.037 0.082 0.000 0.627 1078 A CB -1.450 17.585 19.000 0.060 0.000 0.818 1078 A HN 0.814 nan 8.150 nan 0.000 0.445 1079 C N -1.591 117.780 119.300 0.118 0.000 2.432 1079 C HA -0.091 4.369 4.460 0.001 0.000 0.277 1079 C C 2.464 177.526 174.990 0.121 0.000 1.249 1079 C CA 1.182 60.267 59.018 0.112 0.000 1.725 1079 C CB -1.528 26.298 27.740 0.144 0.000 2.028 1079 C HN 0.661 nan 8.230 nan 0.000 0.477 1080 F N 1.649 121.610 119.950 0.018 0.000 2.146 1080 F HA -0.060 4.468 4.527 0.001 0.000 0.298 1080 F C 2.386 178.166 175.800 -0.034 0.000 1.096 1080 F CA 2.098 60.082 58.000 -0.026 0.000 1.275 1080 F CB -0.432 38.505 39.000 -0.105 0.000 1.008 1080 F HN 0.181 nan 8.300 nan 0.000 0.480 1081 S N 0.926 116.601 115.700 -0.041 0.000 2.356 1081 S HA -0.259 4.212 4.470 0.001 0.000 0.223 1081 S C 2.073 176.570 174.600 -0.173 0.000 1.032 1081 S CA 1.647 59.765 58.200 -0.137 0.000 1.005 1081 S CB -0.527 62.688 63.200 0.026 0.000 0.867 1081 S HN 0.566 nan 8.310 nan 0.000 0.449 1082 M N 1.458 121.003 119.600 -0.092 0.000 2.117 1082 M HA -0.094 4.387 4.480 0.001 0.000 0.262 1082 M C 2.142 178.377 176.300 -0.108 0.000 1.065 1082 M CA 1.588 56.845 55.300 -0.072 0.000 1.114 1082 M CB -0.350 32.234 32.600 -0.027 0.000 1.361 1082 M HN 0.356 nan 8.290 nan 0.000 0.408 1083 A N 0.242 122.978 122.820 -0.140 0.000 1.972 1083 A HA -0.151 4.170 4.320 0.001 0.000 0.219 1083 A C 1.951 179.402 177.584 -0.221 0.000 1.169 1083 A CA 1.348 53.297 52.037 -0.147 0.000 0.635 1083 A CB -0.860 18.068 19.000 -0.120 0.000 0.810 1083 A HN 0.587 nan 8.150 nan 0.000 0.446 1084 L N -0.207 120.799 121.223 -0.361 0.000 2.027 1084 L HA -0.080 4.261 4.340 0.001 0.000 0.206 1084 L C 2.590 179.350 176.870 -0.183 0.000 1.074 1084 L CA 2.611 57.226 54.840 -0.375 0.000 0.745 1084 L CB -0.958 40.774 42.059 -0.544 0.000 0.898 1084 L HN 0.346 nan 8.230 nan 0.000 0.433 1085 S N -0.704 114.918 115.700 -0.130 0.000 2.359 1085 S HA -0.174 4.297 4.470 0.001 0.000 0.224 1085 S C 2.054 176.631 174.600 -0.038 0.000 1.035 1085 S CA 1.504 59.674 58.200 -0.051 0.000 1.018 1085 S CB -0.640 62.538 63.200 -0.037 0.000 0.876 1085 S HN 0.482 nan 8.310 nan 0.000 0.448 1086 L N 1.310 122.499 121.223 -0.057 0.000 1.971 1086 L HA -0.117 4.224 4.340 0.001 0.000 0.215 1086 L C 2.346 179.194 176.870 -0.037 0.000 1.072 1086 L CA 2.336 57.152 54.840 -0.041 0.000 0.758 1086 L CB -1.280 40.751 42.059 -0.047 0.000 0.889 1086 L HN 0.389 nan 8.230 nan 0.000 0.433 1087 M N -0.337 119.226 119.600 -0.063 0.000 2.080 1087 M HA -0.250 4.231 4.480 0.001 0.000 0.260 1087 M C 2.479 178.774 176.300 -0.009 0.000 1.068 1087 M CA 1.623 56.890 55.300 -0.055 0.000 1.109 1087 M CB -1.355 31.183 32.600 -0.105 0.000 1.342 1087 M HN 0.307 nan 8.290 nan 0.000 0.405 1088 L N -0.532 120.696 121.223 0.009 0.000 2.042 1088 L HA -0.174 4.167 4.340 0.001 0.000 0.210 1088 L C 2.686 179.633 176.870 0.129 0.000 1.076 1088 L CA 1.434 56.346 54.840 0.121 0.000 0.749 1088 L CB -1.402 40.743 42.059 0.144 0.000 0.893 1088 L HN 0.408 nan 8.230 nan 0.000 0.432 1089 G N -0.281 108.553 108.800 0.057 0.000 2.446 1089 G HA2 -0.264 3.697 3.960 0.001 0.000 0.217 1089 G HA3 -0.264 3.697 3.960 0.001 0.000 0.217 1089 G C 1.338 176.236 174.900 -0.003 0.000 1.168 1089 G CA 0.667 45.782 45.100 0.025 0.000 0.771 1089 G HN 0.454 nan 8.290 nan 0.000 0.551 1090 E N 0.500 120.698 120.200 -0.003 0.000 2.401 1090 E HA 0.057 4.408 4.350 0.001 0.000 0.199 1090 E C 2.231 178.820 176.600 -0.019 0.000 1.023 1090 E CA 0.456 56.846 56.400 -0.017 0.000 0.859 1090 E CB -0.036 29.654 29.700 -0.016 0.000 0.780 1090 E HN 0.463 nan 8.360 nan 0.000 0.523 1091 A N -0.155 122.669 122.820 0.006 0.000 2.390 1091 A HA 0.425 4.746 4.320 0.001 0.000 0.232 1091 A C 1.528 178.984 177.584 -0.213 0.000 1.233 1091 A CA 0.469 52.511 52.037 0.008 0.000 0.907 1091 A CB 0.268 19.382 19.000 0.191 0.000 0.967 1091 A HN 0.262 nan 8.150 nan 0.000 0.512 1092 G N -1.645 107.011 108.800 -0.239 0.000 2.175 1092 G HA2 -0.232 3.729 3.960 0.001 0.000 0.244 1092 G HA3 -0.232 3.729 3.960 0.001 0.000 0.244 1092 G C -0.087 174.490 174.900 -0.538 0.000 0.982 1092 G CA 0.291 45.139 45.100 -0.420 0.000 0.641 1092 G HN 0.347 nan 8.290 nan 0.000 0.527 1093 F N 0.439 120.398 119.950 0.015 0.000 2.541 1093 F HA 0.783 5.311 4.527 0.001 0.000 0.331 1093 F C 0.595 176.406 175.800 0.017 0.000 1.057 1093 F CA -0.648 57.366 58.000 0.023 0.000 0.975 1093 F CB 2.258 41.286 39.000 0.046 0.000 1.246 1093 F HN -0.085 nan 8.300 nan 0.000 0.484 1094 T N 3.133 117.828 114.554 0.235 0.000 2.965 1094 T HA 0.322 4.673 4.350 0.001 0.000 0.306 1094 T C -2.797 171.966 174.700 0.106 0.000 0.991 1094 T CA -1.203 60.972 62.100 0.125 0.000 1.001 1094 T CB 1.560 70.472 68.868 0.073 0.000 0.984 1094 T HN 0.235 nan 8.240 nan 0.000 0.446 1095 P HA 0.142 nan 4.420 nan 0.000 0.271 1095 P C 0.887 178.209 177.300 0.036 0.000 1.216 1095 P CA -0.220 62.914 63.100 0.057 0.000 0.771 1095 P CB 1.012 32.746 31.700 0.056 0.000 0.864 1096 T N -0.859 113.709 114.554 0.023 0.000 3.035 1096 T HA 0.095 4.446 4.350 0.001 0.000 0.259 1096 T C 0.767 175.476 174.700 0.015 0.000 1.078 1096 T CA 0.277 62.387 62.100 0.017 0.000 1.132 1096 T CB -0.071 68.802 68.868 0.009 0.000 0.900 1096 T HN 0.526 nan 8.240 nan 0.000 0.480 1097 S N -0.517 115.192 115.700 0.015 0.000 2.542 1097 S HA 0.620 5.090 4.470 0.001 0.000 0.276 1097 S C -2.103 172.515 174.600 0.029 0.000 1.148 1097 S CA -0.972 57.240 58.200 0.019 0.000 0.886 1097 S CB 1.082 64.290 63.200 0.015 0.000 1.109 1097 S HN 0.366 nan 8.310 nan 0.000 0.458 1098 I N 3.600 124.192 120.570 0.036 0.000 2.531 1098 I HA 0.347 4.518 4.170 0.001 0.000 0.283 1098 I C -1.360 174.795 176.117 0.063 0.000 1.083 1098 I CA -0.455 60.877 61.300 0.055 0.000 1.071 1098 I CB 1.821 39.842 38.000 0.036 0.000 1.210 1098 I HN 0.529 nan 8.210 nan 0.000 0.450 1099 D N 5.285 125.731 120.400 0.077 0.000 2.414 1099 D HA 0.339 4.980 4.640 0.001 0.000 0.232 1099 D C -0.181 176.178 176.300 0.098 0.000 1.070 1099 D CA 0.032 54.075 54.000 0.072 0.000 0.839 1099 D CB 2.263 43.094 40.800 0.052 0.000 1.079 1099 D HN 0.491 nan 8.370 nan 0.000 0.521 1100 T N -0.706 113.911 114.554 0.104 0.000 2.863 1100 T HA 0.635 4.986 4.350 0.001 0.000 0.285 1100 T C -0.116 174.611 174.700 0.046 0.000 1.009 1100 T CA -0.587 61.579 62.100 0.109 0.000 0.989 1100 T CB 1.897 70.899 68.868 0.223 0.000 1.004 1100 T HN 0.044 nan 8.240 nan 0.000 0.455 1101 T N 2.035 116.591 114.554 0.004 0.000 2.885 1101 T HA 0.771 5.121 4.350 0.001 0.000 0.285 1101 T C -0.434 174.226 174.700 -0.067 0.000 1.019 1101 T CA -0.843 61.247 62.100 -0.017 0.000 1.010 1101 T CB 1.484 70.347 68.868 -0.009 0.000 1.022 1101 T HN 1.095 nan 8.240 nan 0.000 0.466 1102 A N 1.942 124.731 122.820 -0.053 0.000 2.335 1102 A HA 0.632 4.953 4.320 0.001 0.000 0.304 1102 A C -1.050 176.518 177.584 -0.026 0.000 1.118 1102 A CA -0.709 51.285 52.037 -0.072 0.000 0.757 1102 A CB 0.911 19.876 19.000 -0.060 0.000 1.188 1102 A HN 0.705 nan 8.150 nan 0.000 0.460 1103 D N 2.673 123.057 120.400 -0.027 0.000 2.392 1103 D HA 0.441 5.081 4.640 0.001 0.000 0.228 1103 D C -0.844 175.458 176.300 0.004 0.000 1.074 1103 D CA -0.005 53.989 54.000 -0.010 0.000 0.838 1103 D CB 1.400 42.191 40.800 -0.015 0.000 1.067 1103 D HN 0.170 nan 8.370 nan 0.000 0.511 1104 V N 3.250 123.169 119.914 0.008 0.000 2.383 1104 V HA 0.322 4.443 4.120 0.001 0.000 0.275 1104 V C 0.418 176.513 176.094 0.001 0.000 1.036 1104 V CA -0.577 61.729 62.300 0.011 0.000 0.889 1104 V CB 1.377 33.205 31.823 0.008 0.000 0.985 1104 V HN 0.516 nan 8.190 nan 0.000 0.459 1105 S N 6.081 121.785 115.700 0.006 0.000 2.420 1105 S HA 0.457 4.928 4.470 0.001 0.000 0.313 1105 S C -0.407 174.202 174.600 0.014 0.000 1.079 1105 S CA -0.381 57.824 58.200 0.008 0.000 1.104 1105 S CB 0.710 63.918 63.200 0.014 0.000 0.969 1105 S HN 0.580 nan 8.310 nan 0.000 0.471 1106 L N 4.676 125.903 121.223 0.007 0.000 2.264 1106 L HA 0.467 4.807 4.340 0.001 0.000 0.287 1106 L C -0.916 176.010 176.870 0.094 0.000 1.039 1106 L CA -0.180 54.672 54.840 0.021 0.000 0.829 1106 L CB 0.622 42.642 42.059 -0.065 0.000 1.211 1106 L HN 0.497 nan 8.230 nan 0.000 0.427 1107 D N 4.743 125.235 120.400 0.154 0.000 2.217 1107 D HA 0.267 4.907 4.640 0.001 0.000 0.248 1107 D C 0.002 176.483 176.300 0.301 0.000 1.008 1107 D CA -0.362 53.753 54.000 0.191 0.000 0.914 1107 D CB 1.768 42.622 40.800 0.089 0.000 1.182 1107 D HN 0.321 nan 8.370 nan 0.000 0.451 1108 K N 0.926 121.448 120.400 0.203 0.000 2.171 1108 K HA 0.211 4.532 4.320 0.001 0.000 0.274 1108 K C -0.769 175.712 176.600 -0.198 0.000 1.110 1108 K CA -0.447 55.700 56.287 -0.233 0.000 0.952 1108 K CB -0.168 32.212 32.500 -0.200 0.000 1.309 1108 K HN 0.017 nan 8.250 nan 0.000 0.414 1109 V N 4.130 123.929 119.914 -0.190 0.000 2.347 1109 V HA 0.104 4.224 4.120 0.001 0.000 0.280 1109 V C -0.085 175.922 176.094 -0.145 0.000 1.021 1109 V CA -0.328 61.903 62.300 -0.116 0.000 0.847 1109 V CB 0.476 32.268 31.823 -0.052 0.000 0.990 1109 V HN 0.821 nan 8.190 nan 0.000 0.444 1110 D N 4.196 124.525 120.400 -0.118 0.000 3.639 1110 D HA -0.270 4.371 4.640 0.001 0.000 0.162 1110 D C 1.323 177.538 176.300 -0.142 0.000 1.054 1110 D CA 1.636 55.574 54.000 -0.104 0.000 1.085 1110 D CB -0.975 39.779 40.800 -0.076 0.000 0.547 1110 D HN 0.787 nan 8.370 nan 0.000 0.595 1111 A N 0.708 123.456 122.820 -0.120 0.000 2.275 1111 A HA 0.565 4.886 4.320 0.001 0.000 0.212 1111 A C 0.912 178.395 177.584 -0.168 0.000 1.201 1111 A CA 1.691 53.654 52.037 -0.124 0.000 0.843 1111 A CB -0.194 18.763 19.000 -0.072 0.000 0.873 1111 A HN 0.612 nan 8.150 nan 0.000 0.492 1112 G N -1.832 106.840 108.800 -0.213 0.000 3.022 1112 G HA2 0.580 4.540 3.960 0.001 0.000 0.284 1112 G HA3 0.580 4.540 3.960 0.001 0.000 0.284 1112 G C -1.138 173.531 174.900 -0.385 0.000 1.375 1112 G CA -0.653 44.312 45.100 -0.226 0.000 0.902 1112 G HN -0.003 nan 8.290 nan 0.000 0.538 1113 F N -0.199 119.741 119.950 -0.017 0.000 2.523 1113 F HA 0.813 5.341 4.527 0.001 0.000 0.329 1113 F C 0.591 176.376 175.800 -0.025 0.000 1.061 1113 F CA -0.324 57.663 58.000 -0.022 0.000 0.967 1113 F CB 2.588 41.568 39.000 -0.032 0.000 1.218 1113 F HN 0.689 nan 8.300 nan 0.000 0.480 1114 A N 1.901 124.840 122.820 0.199 0.000 2.577 1114 A HA 0.591 4.911 4.320 0.001 0.000 0.297 1114 A C -1.231 176.395 177.584 0.071 0.000 1.060 1114 A CA -0.657 51.435 52.037 0.092 0.000 0.697 1114 A CB 0.804 19.831 19.000 0.044 0.000 1.281 1114 A HN 0.654 nan 8.150 nan 0.000 0.402 1115 I N 3.155 123.745 120.570 0.034 0.000 2.471 1115 I HA 0.063 4.233 4.170 0.001 0.000 0.294 1115 I C 1.662 177.788 176.117 0.014 0.000 1.123 1115 I CA 0.593 61.903 61.300 0.016 0.000 1.336 1115 I CB 0.712 38.709 38.000 -0.005 0.000 1.430 1115 I HN 0.876 nan 8.210 nan 0.000 0.533 1116 T N 2.240 116.807 114.554 0.022 0.000 3.057 1116 T HA 0.099 4.449 4.350 0.001 0.000 0.254 1116 T C 0.543 175.249 174.700 0.010 0.000 1.094 1116 T CA 0.093 62.202 62.100 0.015 0.000 1.088 1116 T CB 0.359 69.239 68.868 0.020 0.000 0.934 1116 T HN 0.572 nan 8.240 nan 0.000 0.497 1117 K N 0.077 120.484 120.400 0.012 0.000 2.589 1117 K HA 0.525 4.846 4.320 0.001 0.000 0.265 1117 K C -2.289 174.324 176.600 0.020 0.000 0.935 1117 K CA -0.826 55.469 56.287 0.013 0.000 0.850 1117 K CB 1.786 34.292 32.500 0.011 0.000 1.372 1117 K HN 0.170 nan 8.250 nan 0.000 0.420 1118 I N 2.890 123.482 120.570 0.036 0.000 2.439 1118 I HA 0.389 4.560 4.170 0.001 0.000 0.285 1118 I C -0.554 175.578 176.117 0.024 0.000 1.021 1118 I CA -0.839 60.497 61.300 0.061 0.000 1.091 1118 I CB 1.912 40.014 38.000 0.170 0.000 1.242 1118 I HN 0.707 nan 8.210 nan 0.000 0.439 1119 A N 8.044 130.855 122.820 -0.015 0.000 2.260 1119 A HA 0.736 5.057 4.320 0.001 0.000 0.314 1119 A C -0.645 176.872 177.584 -0.112 0.000 1.257 1119 A CA -0.420 51.586 52.037 -0.052 0.000 0.871 1119 A CB 0.549 19.530 19.000 -0.032 0.000 1.166 1119 A HN 0.701 nan 8.150 nan 0.000 0.522 1120 L N 2.597 123.705 121.223 -0.191 0.000 2.275 1120 L HA 0.464 4.805 4.340 0.001 0.000 0.288 1120 L C 0.335 177.096 176.870 -0.181 0.000 1.046 1120 L CA -0.297 54.365 54.840 -0.298 0.000 0.805 1120 L CB 1.436 43.123 42.059 -0.619 0.000 1.193 1120 L HN 0.719 nan 8.230 nan 0.000 0.426 1121 K N 2.467 122.799 120.400 -0.113 0.000 2.413 1121 K HA 0.515 4.836 4.320 0.001 0.000 0.257 1121 K C -1.191 175.423 176.600 0.023 0.000 0.946 1121 K CA -0.229 56.045 56.287 -0.021 0.000 0.823 1121 K CB 1.930 34.426 32.500 -0.007 0.000 1.109 1121 K HN 0.527 nan 8.250 nan 0.000 0.427 1122 S N 3.074 118.841 115.700 0.112 0.000 2.548 1122 S HA 0.389 4.859 4.470 0.001 0.000 0.286 1122 S C -1.597 173.129 174.600 0.210 0.000 1.098 1122 S CA -0.710 57.599 58.200 0.183 0.000 0.930 1122 S CB 1.308 64.691 63.200 0.305 0.000 1.070 1122 S HN 0.631 nan 8.310 nan 0.000 0.480 1123 E N 2.352 122.648 120.200 0.161 0.000 2.186 1123 E HA 0.475 4.826 4.350 0.001 0.000 0.255 1123 E C -1.268 175.403 176.600 0.118 0.000 0.881 1123 E CA -0.651 55.825 56.400 0.126 0.000 0.752 1123 E CB 1.792 31.534 29.700 0.069 0.000 1.176 1123 E HN 0.371 nan 8.360 nan 0.000 0.421 1124 V N 1.493 121.485 119.914 0.130 0.000 2.581 1124 V HA 0.745 4.866 4.120 0.001 0.000 0.303 1124 V C -0.158 175.908 176.094 -0.047 0.000 1.041 1124 V CA -0.881 61.464 62.300 0.075 0.000 0.907 1124 V CB 1.708 33.639 31.823 0.181 0.000 0.994 1124 V HN 0.719 nan 8.190 nan 0.000 0.442 1125 A N 3.772 126.564 122.820 -0.047 0.000 2.335 1125 A HA 0.852 5.173 4.320 0.001 0.000 0.304 1125 A C -1.047 176.486 177.584 -0.084 0.000 1.118 1125 A CA -0.491 51.498 52.037 -0.080 0.000 0.757 1125 A CB 1.427 20.404 19.000 -0.038 0.000 1.188 1125 A HN 0.809 nan 8.150 nan 0.000 0.460 1126 V N 4.653 124.480 119.914 -0.146 0.000 2.532 1126 V HA 0.283 4.404 4.120 0.001 0.000 0.294 1126 V C -1.824 174.201 176.094 -0.115 0.000 1.036 1126 V CA -1.165 61.066 62.300 -0.115 0.000 0.876 1126 V CB 1.292 33.014 31.823 -0.167 0.000 1.012 1126 V HN 0.739 nan 8.190 nan 0.000 0.432 1127 P HA -0.236 nan 4.420 nan 0.000 0.227 1127 P C 0.777 178.058 177.300 -0.032 0.000 0.791 1127 P CA 2.309 65.405 63.100 -0.006 0.000 1.075 1127 P CB 0.167 31.904 31.700 0.061 0.000 0.728 1128 G N -1.140 107.660 108.800 0.001 0.000 3.418 1128 G HA2 0.596 4.557 3.960 0.001 0.000 0.325 1128 G HA3 0.596 4.557 3.960 0.001 0.000 0.325 1128 G C -0.834 173.979 174.900 -0.144 0.000 1.556 1128 G CA -0.186 44.902 45.100 -0.021 0.000 1.047 1128 G HN 0.094 nan 8.290 nan 0.000 0.500 1129 I N 2.134 122.507 120.570 -0.329 0.000 2.545 1129 I HA 0.270 4.441 4.170 0.001 0.000 0.292 1129 I C -0.567 175.433 176.117 -0.196 0.000 1.040 1129 I CA -1.154 59.858 61.300 -0.480 0.000 1.068 1129 I CB 2.559 40.120 38.000 -0.732 0.000 1.251 1129 I HN 0.492 nan 8.210 nan 0.000 0.424 1130 D N 5.617 125.966 120.400 -0.084 0.000 2.389 1130 D HA 0.079 4.719 4.640 0.001 0.000 0.247 1130 D C 0.987 177.294 176.300 0.012 0.000 1.128 1130 D CA -0.294 53.695 54.000 -0.018 0.000 0.884 1130 D CB 1.959 42.773 40.800 0.024 0.000 1.194 1130 D HN 0.648 nan 8.370 nan 0.000 0.441 1131 A N 3.031 125.863 122.820 0.020 0.000 2.009 1131 A HA -0.272 4.049 4.320 0.001 0.000 0.222 1131 A C 2.270 179.939 177.584 0.142 0.000 1.175 1131 A CA 2.225 54.309 52.037 0.078 0.000 0.651 1131 A CB -0.714 18.315 19.000 0.049 0.000 0.815 1131 A HN 0.659 nan 8.150 nan 0.000 0.459 1132 S N -0.757 114.999 115.700 0.094 0.000 2.335 1132 S HA -0.167 4.304 4.470 0.001 0.000 0.216 1132 S C 2.310 176.968 174.600 0.096 0.000 1.032 1132 S CA 2.554 60.808 58.200 0.091 0.000 1.000 1132 S CB -0.845 62.392 63.200 0.062 0.000 0.928 1132 S HN 0.885 nan 8.310 nan 0.000 0.434 1133 T N -0.914 113.693 114.554 0.087 0.000 2.897 1133 T HA -0.135 4.215 4.350 0.001 0.000 0.271 1133 T C 1.540 176.285 174.700 0.075 0.000 1.084 1133 T CA 1.483 63.632 62.100 0.081 0.000 1.123 1133 T CB -0.713 68.220 68.868 0.109 0.000 0.865 1133 T HN 0.468 nan 8.240 nan 0.000 0.496 1134 F N 1.925 121.850 119.950 -0.042 0.000 2.416 1134 F HA 0.174 4.702 4.527 0.001 0.000 0.296 1134 F C 1.812 177.585 175.800 -0.045 0.000 1.099 1134 F CA 0.698 58.657 58.000 -0.069 0.000 1.427 1134 F CB -0.234 38.711 39.000 -0.091 0.000 1.079 1134 F HN 0.136 nan 8.300 nan 0.000 0.536 1135 D N -0.152 120.303 120.400 0.091 0.000 2.144 1135 D HA -0.087 4.554 4.640 0.001 0.000 0.200 1135 D C 2.496 178.730 176.300 -0.110 0.000 0.978 1135 D CA 1.542 55.567 54.000 0.042 0.000 0.833 1135 D CB -0.559 40.348 40.800 0.178 0.000 0.961 1135 D HN 0.332 nan 8.370 nan 0.000 0.470 1136 G N 0.827 109.585 108.800 -0.071 0.000 2.459 1136 G HA2 -0.220 3.741 3.960 0.001 0.000 0.217 1136 G HA3 -0.220 3.741 3.960 0.001 0.000 0.217 1136 G C 1.523 176.332 174.900 -0.151 0.000 1.183 1136 G CA 0.861 45.916 45.100 -0.074 0.000 0.776 1136 G HN 0.226 nan 8.290 nan 0.000 0.552 1137 I N 2.039 122.470 120.570 -0.232 0.000 2.091 1137 I HA -0.191 3.979 4.170 0.001 0.000 0.239 1137 I C 2.880 178.771 176.117 -0.376 0.000 1.061 1137 I CA 1.261 62.383 61.300 -0.296 0.000 1.317 1137 I CB -1.435 36.350 38.000 -0.358 0.000 1.031 1137 I HN 0.298 nan 8.210 nan 0.000 0.401 1138 I N 0.026 120.228 120.570 -0.612 0.000 2.286 1138 I HA -0.225 3.946 4.170 0.001 0.000 0.248 1138 I C 2.358 178.361 176.117 -0.190 0.000 1.115 1138 I CA 1.380 62.390 61.300 -0.483 0.000 1.392 1138 I CB -1.317 36.255 38.000 -0.713 0.000 1.065 1138 I HN 0.167 nan 8.210 nan 0.000 0.418 1139 Q N 1.667 121.361 119.800 -0.176 0.000 2.030 1139 Q HA -0.165 4.176 4.340 0.001 0.000 0.204 1139 Q C 2.216 178.197 176.000 -0.032 0.000 0.986 1139 Q CA 1.521 57.287 55.803 -0.062 0.000 0.843 1139 Q CB -0.635 28.077 28.738 -0.043 0.000 0.904 1139 Q HN 0.578 nan 8.270 nan 0.000 0.420 1140 K N 0.667 121.028 120.400 -0.065 0.000 2.015 1140 K HA -0.143 4.178 4.320 0.001 0.000 0.216 1140 K C 2.036 178.623 176.600 -0.023 0.000 1.052 1140 K CA 1.512 57.771 56.287 -0.045 0.000 0.937 1140 K CB -0.521 31.938 32.500 -0.069 0.000 0.719 1140 K HN 0.232 nan 8.250 nan 0.000 0.446 1141 A N 1.855 124.639 122.820 -0.061 0.000 1.978 1141 A HA -0.193 4.128 4.320 0.001 0.000 0.220 1141 A C 2.136 179.838 177.584 0.196 0.000 1.170 1141 A CA 1.574 53.583 52.037 -0.046 0.000 0.636 1141 A CB -0.350 18.476 19.000 -0.290 0.000 0.810 1141 A HN 0.210 nan 8.150 nan 0.000 0.448 1142 K N -0.238 120.317 120.400 0.259 0.000 2.097 1142 K HA -0.051 4.270 4.320 0.001 0.000 0.206 1142 K C 1.753 178.446 176.600 0.156 0.000 1.049 1142 K CA 1.514 57.955 56.287 0.256 0.000 0.933 1142 K CB -0.218 32.340 32.500 0.095 0.000 0.717 1142 K HN 0.409 nan 8.250 nan 0.000 0.442 1143 A N -0.705 122.174 122.820 0.098 0.000 2.229 1143 A HA 0.229 4.550 4.320 0.001 0.000 0.211 1143 A C 1.935 179.554 177.584 0.059 0.000 1.193 1143 A CA 0.649 52.728 52.037 0.071 0.000 0.879 1143 A CB 0.266 19.289 19.000 0.038 0.000 0.911 1143 A HN 0.391 nan 8.150 nan 0.000 0.492 1144 G N -0.165 108.666 108.800 0.052 0.000 2.683 1144 G HA2 0.136 4.097 3.960 0.001 0.000 0.213 1144 G HA3 0.136 4.097 3.960 0.001 0.000 0.213 1144 G C 0.880 175.802 174.900 0.036 0.000 1.142 1144 G CA 0.742 45.860 45.100 0.030 0.000 0.793 1144 G HN 0.830 nan 8.290 nan 0.000 0.534 1145 C N -0.247 119.095 119.300 0.071 0.000 2.676 1145 C HA 0.411 4.872 4.460 0.001 0.000 0.416 1145 C C -0.359 174.669 174.990 0.064 0.000 1.299 1145 C CA -1.646 57.414 59.018 0.069 0.000 2.048 1145 C CB 2.070 29.881 27.740 0.118 0.000 2.713 1145 C HN 0.155 nan 8.230 nan 0.000 0.624 1146 P HA -0.185 nan 4.420 nan 0.000 0.217 1146 P C 1.815 179.122 177.300 0.012 0.000 1.162 1146 P CA 1.893 65.004 63.100 0.019 0.000 0.901 1146 P CB -0.087 31.619 31.700 0.012 0.000 0.793 1147 V N -0.686 119.246 119.914 0.031 0.000 2.343 1147 V HA -0.229 3.891 4.120 0.001 0.000 0.247 1147 V C 2.414 178.445 176.094 -0.105 0.000 1.051 1147 V CA 2.335 64.622 62.300 -0.021 0.000 1.036 1147 V CB -1.398 30.444 31.823 0.031 0.000 0.654 1147 V HN 0.169 nan 8.190 nan 0.000 0.451 1148 S N -0.891 114.810 115.700 0.000 0.000 2.368 1148 S HA -0.223 4.248 4.470 0.001 0.000 0.225 1148 S C 2.002 176.585 174.600 -0.028 0.000 1.030 1148 S CA 1.245 59.445 58.200 -0.001 0.000 0.999 1148 S CB -0.285 63.034 63.200 0.198 0.000 0.844 1148 S HN 0.593 nan 8.310 nan 0.000 0.459 1149 Q N 0.331 120.127 119.800 -0.006 0.000 2.224 1149 Q HA -0.010 4.331 4.340 0.001 0.000 0.203 1149 Q C 2.053 178.035 176.000 -0.030 0.000 0.970 1149 Q CA 0.981 56.778 55.803 -0.012 0.000 0.865 1149 Q CB -0.174 28.563 28.738 -0.003 0.000 0.922 1149 Q HN 0.452 nan 8.270 nan 0.000 0.445 1150 V N 0.459 120.345 119.914 -0.047 0.000 3.406 1150 V HA 0.016 4.137 4.120 0.001 0.000 0.263 1150 V C 1.159 177.214 176.094 -0.065 0.000 1.172 1150 V CA 0.410 62.680 62.300 -0.050 0.000 1.140 1150 V CB -0.093 31.700 31.823 -0.049 0.000 0.784 1150 V HN 0.145 nan 8.190 nan 0.000 0.467 1151 L N 1.759 122.925 121.223 -0.094 0.000 2.276 1151 L HA 0.297 4.638 4.340 0.001 0.000 0.286 1151 L C 1.327 178.158 176.870 -0.065 0.000 1.061 1151 L CA -0.160 54.619 54.840 -0.103 0.000 0.807 1151 L CB 1.162 43.108 42.059 -0.188 0.000 1.177 1151 L HN 0.248 nan 8.230 nan 0.000 0.429 1152 K N 1.939 122.311 120.400 -0.047 0.000 2.404 1152 K HA 0.301 4.622 4.320 0.001 0.000 0.194 1152 K C 0.614 177.200 176.600 -0.023 0.000 1.023 1152 K CA -0.149 56.120 56.287 -0.029 0.000 1.094 1152 K CB 0.407 32.894 32.500 -0.022 0.000 0.841 1152 K HN 0.524 nan 8.250 nan 0.000 0.523 1153 A N 2.028 124.830 122.820 -0.030 0.000 2.386 1153 A HA 0.036 4.357 4.320 0.001 0.000 0.246 1153 A C -0.290 177.290 177.584 -0.008 0.000 1.089 1153 A CA -0.387 51.640 52.037 -0.017 0.000 0.790 1153 A CB 0.217 19.206 19.000 -0.020 0.000 1.042 1153 A HN 0.418 nan 8.150 nan 0.000 0.497 1154 E N 0.002 120.203 120.200 0.001 0.000 2.360 1154 E HA 0.349 4.700 4.350 0.001 0.000 0.269 1154 E C -1.159 175.452 176.600 0.018 0.000 1.022 1154 E CA 0.087 56.491 56.400 0.007 0.000 0.887 1154 E CB 0.276 29.979 29.700 0.006 0.000 0.990 1154 E HN 0.448 nan 8.360 nan 0.000 0.426 1155 I N 3.932 124.516 120.570 0.023 0.000 2.418 1155 I HA 0.173 4.344 4.170 0.001 0.000 0.287 1155 I C 0.095 176.212 176.117 -0.001 0.000 1.008 1155 I CA -0.572 60.749 61.300 0.035 0.000 1.104 1155 I CB 1.874 39.922 38.000 0.080 0.000 1.264 1155 I HN 0.469 nan 8.210 nan 0.000 0.438 1156 T N 4.735 119.275 114.554 -0.024 0.000 2.945 1156 T HA 0.651 5.002 4.350 0.001 0.000 0.286 1156 T C -0.651 174.007 174.700 -0.071 0.000 1.025 1156 T CA -0.829 61.252 62.100 -0.031 0.000 1.039 1156 T CB 2.315 71.173 68.868 -0.018 0.000 1.068 1156 T HN 0.405 nan 8.240 nan 0.000 0.497 1157 L N 2.131 123.333 121.223 -0.036 0.000 2.457 1157 L HA 0.501 4.841 4.340 0.001 0.000 0.266 1157 L C -1.891 175.034 176.870 0.091 0.000 0.979 1157 L CA -0.465 54.354 54.840 -0.036 0.000 0.857 1157 L CB 1.286 43.310 42.059 -0.058 0.000 1.213 1157 L HN 0.807 nan 8.230 nan 0.000 0.418 1158 D N 5.083 125.529 120.400 0.077 0.000 2.256 1158 D HA 0.584 5.224 4.640 0.001 0.000 0.240 1158 D C -1.014 175.413 176.300 0.210 0.000 1.062 1158 D CA 0.362 54.429 54.000 0.111 0.000 0.832 1158 D CB 1.306 42.124 40.800 0.031 0.000 1.135 1158 D HN 0.434 nan 8.370 nan 0.000 0.484 1159 Y N -0.940 119.387 120.300 0.045 0.000 2.625 1159 Y HA 0.602 5.153 4.550 0.001 0.000 0.338 1159 Y C -1.501 174.439 175.900 0.068 0.000 1.123 1159 Y CA -1.205 56.944 58.100 0.082 0.000 1.046 1159 Y CB 1.200 39.760 38.460 0.167 0.000 1.299 1159 Y HN 0.172 nan 8.280 nan 0.000 0.464 1160 Q N 3.093 122.946 119.800 0.088 0.000 2.337 1160 Q HA 0.529 4.870 4.340 0.001 0.000 0.270 1160 Q C -1.787 174.251 176.000 0.064 0.000 1.043 1160 Q CA -1.103 54.678 55.803 -0.037 0.000 0.794 1160 Q CB 3.122 31.847 28.738 -0.021 0.000 1.281 1160 Q HN 0.715 nan 8.270 nan 0.000 0.446 1161 L N 2.934 124.138 121.223 -0.032 0.000 2.305 1161 L HA 0.490 4.831 4.340 0.001 0.000 0.284 1161 L C -1.147 175.628 176.870 -0.157 0.000 1.013 1161 L CA -0.504 54.255 54.840 -0.134 0.000 0.819 1161 L CB 1.263 43.160 42.059 -0.271 0.000 1.227 1161 L HN 0.631 nan 8.230 nan 0.000 0.417 1162 K N 4.229 124.537 120.400 -0.153 0.000 2.248 1162 K HA 0.455 4.776 4.320 0.001 0.000 0.281 1162 K C 0.246 176.764 176.600 -0.136 0.000 1.054 1162 K CA -0.264 55.954 56.287 -0.115 0.000 0.903 1162 K CB 0.868 33.323 32.500 -0.076 0.000 1.077 1162 K HN 0.840 nan 8.250 nan 0.000 0.474 1163 S N 0.000 115.633 115.700 -0.112 0.000 2.498 1163 S HA 0.000 4.471 4.470 0.001 0.000 0.327 1163 S CA 0.000 58.139 58.200 -0.102 0.000 1.107 1163 S CB 0.000 63.155 63.200 -0.075 0.000 0.593 1163 S HN 0.000 nan 8.310 nan 0.000 0.517